For BMRB entry 19023: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.602 1.738 RESID 2 (M): CA 56.327 56.327 54.794 1.533 RESID 3 (A): N 124.076 124.076 122.361 1.715 RESID 3 (A): HA 4.281 4.281 4.893 -0.612 RESID 3 (A): CA 53.025 53.025 51.983 1.042 RESID 3 (A): CB 19.086 19.086 21.111 -2.025 RESID 3 (A): H 8.326 8.326 8.967 -0.641 RESID 4 (D): N 118.673 118.673 119.874 -1.201 RESID 4 (D): HA 4.549 4.549 4.501 0.048 RESID 4 (D): C 176.499 176.499 176.235 0.264 RESID 4 (D): CA 54.797 54.797 55.705 -0.908 RESID 4 (D): CB 41.188 41.188 41.232 -0.044 RESID 4 (D): H 8.049 8.049 8.547 -0.498 RESID 5 (R): N 120.383 120.383 117.496 2.887 RESID 5 (R): HA 4.308 4.308 4.773 -0.465 RESID 5 (R): C 176.469 176.469 174.901 1.568 RESID 5 (R): CA 56.584 56.584 55.070 1.514 RESID 5 (R): CB 30.752 30.752 33.271 -2.519 RESID 5 (R): H 8.058 8.058 7.754 0.304 RESID 6 (V): N 120.669 120.669 123.210 -2.541 RESID 6 (V): HA 4.059 4.059 4.366 -0.307 RESID 6 (V): C 176.285 176.285 173.477 2.808 RESID 6 (V): CA 62.747 62.747 61.642 1.105 RESID 6 (V): CB 32.600 32.600 35.403 -2.803 RESID 6 (V): H 8.020 8.020 8.827 -0.807 RESID 7 (L): N 125.547 125.547 127.489 -1.942 RESID 7 (L): HA 4.362 4.362 4.858 -0.496 RESID 7 (L): C 177.360 177.360 175.720 1.640 RESID 7 (L): CA 55.196 55.196 54.338 0.858 RESID 7 (L): CB 42.304 42.304 42.931 -0.627 RESID 7 (L): H 8.235 8.235 8.466 -0.231 RESID 8 (R): N 121.734 121.734 124.493 -2.759 RESID 8 (R): HA 4.345 4.345 4.598 -0.253 RESID 8 (R): C 177.802 177.802 175.702 2.100 RESID 8 (R): CA 56.374 56.374 54.933 1.441 RESID 8 (R): CB 30.841 30.841 31.673 -0.832 RESID 8 (R): H 8.280 8.280 8.631 -0.351 RESID 9 (G): N 109.647 109.647 110.340 -0.693 RESID 9 (G): C 174.225 174.225 174.177 0.048 RESID 9 (G): CA 45.347 45.347 44.359 0.988 RESID 9 (G): H 8.354 8.354 8.327 0.027 RESID 10 (S): N 115.620 115.620 115.729 -0.109 RESID 10 (S): HA 4.475 4.475 4.616 -0.141 RESID 10 (S): C 174.691 174.691 175.147 -0.456 RESID 10 (S): CA 58.446 58.446 57.534 0.912 RESID 10 (S): CB 64.049 64.049 64.735 -0.686 RESID 10 (S): H 8.185 8.185 8.323 -0.138 RESID 11 (R): N 122.715 122.715 122.727 -0.012 RESID 11 (R): HA 4.383 4.383 4.219 0.164 RESID 11 (R): C 176.278 176.278 176.620 -0.342 RESID 11 (R): CA 56.181 56.181 58.106 -1.925 RESID 11 (R): CB 30.590 30.590 30.187 0.403 RESID 11 (R): H 8.386 8.386 8.285 0.101 RESID 12 (L): N 122.775 122.775 118.873 3.902 RESID 12 (L): HA 4.371 4.371 4.534 -0.163 RESID 12 (L): C 176.823 176.823 176.687 0.136 RESID 12 (L): CA 55.429 55.429 54.544 0.885 RESID 12 (L): CB 42.347 42.347 40.801 1.546 RESID 12 (L): H 8.217 8.217 8.012 0.205 RESID 13 (G): N 109.772 109.772 108.615 1.157 RESID 13 (G): C 173.740 173.740 172.489 1.251 RESID 13 (G): CA 45.250 45.250 44.930 0.320 RESID 13 (G): H 8.338 8.338 7.717 0.621 RESID 14 (A): N 123.692 123.692 120.887 2.805 RESID 14 (A): HA 4.376 4.376 4.630 -0.254 RESID 14 (A): C 177.684 177.684 176.369 1.315 RESID 14 (A): CA 52.454 52.454 51.365 1.089 RESID 14 (A): CB 19.439 19.439 21.864 -2.425 RESID 14 (A): H 8.047 8.047 8.063 -0.016 RESID 15 (V): N 118.835 118.835 118.676 0.159 RESID 15 (V): HA 4.138 4.138 4.499 -0.361 RESID 15 (V): C 175.925 175.925 174.767 1.158 RESID 15 (V): CA 62.021 62.021 62.571 -0.550 RESID 15 (V): CB 33.019 33.019 32.223 0.796 RESID 15 (V): H 8.042 8.042 8.223 -0.181 RESID 16 (S): N 118.794 118.794 119.950 -1.156 RESID 16 (S): HA 4.475 4.475 4.618 -0.143 RESID 16 (S): C 174.069 174.069 172.781 1.288 RESID 16 (S): CA 57.828 57.828 58.028 -0.200 RESID 16 (S): CB 64.013 64.013 63.723 0.290 RESID 16 (S): H 8.219 8.219 8.121 0.098 RESID 17 (Y): N 122.260 122.260 118.504 3.756 RESID 17 (Y): HA 4.652 4.652 4.179 0.473 RESID 17 (Y): H 8.199 8.199 8.255 -0.056 RESID 18 (E): N 121.782 121.782 121.112 0.670 RESID 18 (E): HA 4.327 4.327 4.306 0.021 RESID 18 (E): C 176.661 176.661 175.628 1.033 RESID 18 (E): CA 56.717 56.717 55.906 0.811 RESID 18 (E): CB 30.423 30.423 28.618 1.805 RESID 18 (E): H 8.383 8.383 8.667 -0.284 RESID 19 (T): N 114.132 114.132 115.836 -1.704 RESID 19 (T): HA 4.325 4.325 4.415 -0.090 RESID 19 (T): C 174.397 174.397 174.041 0.356 RESID 19 (T): CA 62.085 62.085 63.239 -1.154 RESID 19 (T): CB 69.671 69.671 69.727 -0.056 RESID 19 (T): H 8.079 8.079 7.654 0.425 RESID 20 (D): N 122.401 122.401 125.860 -3.459 RESID 20 (D): HA 4.628 4.628 4.859 -0.231 RESID 20 (D): C 176.376 176.376 176.672 -0.296 RESID 20 (D): CA 54.433 54.433 53.501 0.932 RESID 20 (D): CB 41.196 41.196 42.964 -1.768 RESID 20 (D): H 8.321 8.321 8.038 0.283 RESID 21 (R): N 121.010 121.010 124.314 -3.304 RESID 21 (R): HA 4.299 4.299 3.974 0.325 RESID 21 (R): C 176.202 176.202 177.780 -1.578 RESID 21 (R): CA 56.330 56.330 58.481 -2.151 RESID 21 (R): CB 30.620 30.620 30.108 0.512 RESID 21 (R): H 8.189 8.189 8.663 -0.474 RESID 22 (N): N 118.684 118.684 118.640 0.044 RESID 22 (N): HA 4.665 4.665 4.530 0.135 RESID 22 (N): CA 53.427 53.427 55.152 -1.725 RESID 22 (N): CB 38.740 38.740 38.556 0.184 RESID 22 (N): H 8.373 8.373 8.797 -0.424 RESID 24 (D): N 120.787 120.787 116.900 3.887 RESID 24 (D): HA 4.579 4.579 4.235 0.344 RESID 24 (D): C 176.115 176.115 175.390 0.725 RESID 24 (D): CA 54.648 54.648 55.609 -0.961 RESID 24 (D): CB 41.104 41.104 40.331 0.773 RESID 24 (D): H 8.309 8.309 7.935 0.374 RESID 25 (L): N 121.597 121.597 120.067 1.530 RESID 25 (L): HA 4.347 4.347 4.671 -0.324 RESID 25 (L): C 176.751 176.751 176.219 0.532 RESID 25 (L): CA 54.849 54.849 54.309 0.539 RESID 25 (L): CB 42.389 42.389 42.994 -0.605 RESID 25 (L): H 8.070 8.070 8.242 -0.172 RESID 26 (A): N 125.667 125.667 125.394 0.273 RESID 26 (A): HA 4.580 4.580 4.785 -0.205 RESID 26 (A): CA 50.520 50.520 50.276 0.244 RESID 26 (A): CB 18.271 18.271 19.381 -1.110 RESID 26 (A): H 8.084 8.084 8.083 0.001 RESID 27 (P): HA 4.445 4.445 4.445 -0.000 RESID 27 (P): C 176.611 176.611 175.662 0.949 RESID 27 (P): CA 63.123 63.123 63.296 -0.173 RESID 27 (P): CB 32.032 32.032 31.774 0.258 RESID 28 (R): N 120.415 120.415 120.924 -0.509 RESID 28 (R): HA 4.590 4.590 5.019 -0.429 RESID 28 (R): C 176.078 176.078 175.070 1.008 RESID 28 (R): CA 55.478 55.478 54.344 1.134 RESID 28 (R): CB 32.064 32.064 33.815 -1.751 RESID 28 (R): H 8.304 8.304 7.989 0.315 RESID 29 (Q): N 119.910 119.910 119.158 0.752 RESID 29 (Q): HA 4.607 4.607 4.708 -0.101 RESID 29 (Q): C 174.364 174.364 174.407 -0.043 RESID 29 (Q): CA 54.864 54.864 55.100 -0.236 RESID 29 (Q): CB 31.310 31.310 31.853 -0.543 RESID 29 (Q): H 8.740 8.740 9.009 -0.269 RESID 30 (I): N 122.866 122.866 126.040 -3.174 RESID 30 (I): HA 4.607 4.607 4.420 0.187 RESID 30 (I): C 175.085 175.085 175.953 -0.868 RESID 30 (I): CA 59.582 59.582 59.314 0.268 RESID 30 (I): CB 38.900 38.900 35.895 3.006 RESID 30 (I): H 8.423 8.423 8.802 -0.379 RESID 31 (A): N 131.578 131.578 130.860 0.718 RESID 31 (A): HA 4.580 4.580 4.601 -0.021 RESID 31 (A): C 174.794 174.794 175.966 -1.172 RESID 31 (A): CA 50.483 50.483 50.837 -0.354 RESID 31 (A): CB 23.290 23.290 21.603 1.687 RESID 31 (A): H 8.805 8.805 8.919 -0.114 RESID 32 (R): N 120.518 120.518 118.557 1.961 RESID 32 (R): HA 5.457 5.457 5.567 -0.110 RESID 32 (R): C 173.912 173.912 175.488 -1.576 RESID 32 (R): CA 54.364 54.364 54.732 -0.368 RESID 32 (R): CB 33.477 33.477 34.146 -0.669 RESID 32 (R): H 8.285 8.285 8.493 -0.208 RESID 33 (Y): N 120.036 120.036 118.770 1.266 RESID 33 (Y): HA 5.015 5.015 5.205 -0.190 RESID 33 (Y): H 8.908 8.908 9.469 -0.561 RESID 34 (R): N 121.138 121.138 123.695 -2.557 RESID 34 (R): HA 5.830 5.830 5.209 0.621 RESID 34 (R): CA 54.008 54.008 54.558 -0.550 RESID 34 (R): CB 34.196 34.196 33.447 0.749 RESID 34 (R): H 8.932 8.932 9.172 -0.240 RESID 35 (T): N 119.525 119.525 119.274 0.251 RESID 35 (T): HA 5.060 5.060 4.737 0.323 RESID 35 (T): CA 61.364 61.364 60.632 0.732 RESID 35 (T): CB 70.537 70.537 70.041 0.496 RESID 35 (T): H 9.579 9.579 9.041 0.538 RESID 36 (D): N 120.847 120.847 120.148 0.699 RESID 36 (D): HA 4.492 4.492 4.581 -0.089 RESID 36 (D): C 176.203 176.203 176.633 -0.430 RESID 36 (D): CA 57.693 57.693 56.285 1.408 RESID 36 (D): CB 40.824 40.824 40.737 0.087 RESID 36 (D): H 9.591 9.591 8.959 0.632 RESID 37 (N): N 114.763 114.763 116.721 -1.958 RESID 37 (N): HA 4.717 4.717 4.966 -0.249 RESID 37 (N): C 176.169 176.169 175.562 0.607 RESID 37 (N): CA 52.621 52.621 52.847 -0.226 RESID 37 (N): CB 37.567 37.567 38.710 -1.143 RESID 37 (N): H 7.840 7.840 7.766 0.074 RESID 38 (G): N 108.761 108.761 107.789 0.972 RESID 38 (G): C 174.400 174.400 173.963 0.437 RESID 38 (G): CA 45.100 45.100 45.524 -0.424 RESID 38 (G): H 8.529 8.529 8.026 0.503 RESID 39 (E): N 120.688 120.688 121.973 -1.285 RESID 39 (E): HA 4.123 4.123 4.213 -0.090 RESID 39 (E): C 174.240 174.240 175.781 -1.541 RESID 39 (E): CA 57.736 57.736 56.448 1.288 RESID 39 (E): CB 31.146 31.146 29.864 1.282 RESID 39 (E): H 7.169 7.169 7.884 -0.715 RESID 40 (E): N 118.428 118.428 124.194 -5.766 RESID 40 (E): HA 5.611 5.611 5.178 0.433 RESID 40 (E): C 175.971 175.971 175.419 0.552 RESID 40 (E): CA 54.260 54.260 55.495 -1.235 RESID 40 (E): CB 33.358 33.358 31.888 1.470 RESID 40 (E): H 7.904 7.904 8.486 -0.582 RESID 41 (F): N 119.780 119.780 122.572 -2.792 RESID 41 (F): HA 4.748 4.748 4.841 -0.093 RESID 41 (F): H 9.195 9.195 8.990 0.205 RESID 42 (E): N 121.875 121.875 120.632 1.243 RESID 42 (E): HA 5.099 5.099 5.219 -0.120 RESID 42 (E): C 176.519 176.519 175.933 0.586 RESID 42 (E): CA 55.311 55.311 55.442 -0.131 RESID 42 (E): CB 31.526 31.526 31.169 0.357 RESID 42 (E): H 8.750 8.750 8.706 0.044 RESID 43 (V): N 127.451 127.451 125.475 1.976 RESID 43 (V): HA 4.471 4.471 4.542 -0.071 RESID 43 (V): CA 59.164 59.164 58.410 0.754 RESID 43 (V): CB 36.059 36.059 33.257 2.802 RESID 43 (V): H 9.404 9.404 9.155 0.249 RESID 44 (P): HA 5.188 5.188 4.758 0.430 RESID 44 (P): C 176.234 176.234 175.935 0.299 RESID 44 (P): CA 61.310 61.310 62.795 -1.485 RESID 44 (P): CB 32.386 32.386 31.830 0.556 RESID 45 (F): N 119.984 119.984 123.601 -3.617 RESID 45 (F): HA 4.597 4.597 4.712 -0.115 RESID 45 (F): H 8.904 8.904 9.103 -0.199 RESID 46 (A): N 123.127 123.127 125.919 -2.792 RESID 46 (A): HA 4.457 4.457 4.346 0.111 RESID 46 (A): C 178.306 178.306 178.134 0.172 RESID 46 (A): CA 52.310 52.310 51.233 1.077 RESID 46 (A): CB 19.768 19.768 20.679 -0.911 RESID 46 (A): H 8.698 8.698 8.202 0.496 RESID 47 (D): N 119.553 119.553 120.140 -0.587 RESID 47 (D): HA 4.317 4.317 4.363 -0.046 RESID 47 (D): C 175.925 175.925 177.873 -1.948 RESID 47 (D): CA 56.533 56.533 57.048 -0.515 RESID 47 (D): CB 40.999 40.999 41.001 -0.002 RESID 47 (D): H 8.581 8.581 8.500 0.081 RESID 48 (D): N 115.591 115.591 119.150 -3.559 RESID 48 (D): HA 4.559 4.559 4.612 -0.053 RESID 48 (D): C 175.786 175.786 175.709 0.077 RESID 48 (D): CA 53.108 53.108 54.788 -1.680 RESID 48 (D): CB 40.032 40.032 41.100 -1.069 RESID 48 (D): H 8.267 8.267 8.578 -0.311 RESID 49 (A): N 122.557 122.557 121.127 1.430 RESID 49 (A): HA 4.372 4.372 4.713 -0.341 RESID 49 (A): C 177.382 177.382 175.120 2.262 RESID 49 (A): CA 52.025 52.025 51.429 0.596 RESID 49 (A): CB 20.826 20.826 21.625 -0.798 RESID 49 (A): H 7.406 7.406 7.746 -0.340 RESID 50 (E): N 120.785 120.785 117.314 3.471 RESID 50 (E): HA 4.223 4.223 4.713 -0.490 RESID 50 (E): C 175.524 175.524 174.790 0.734 RESID 50 (E): CA 55.425 55.425 54.528 0.897 RESID 50 (E): CB 30.153 30.153 32.300 -2.147 RESID 50 (E): H 8.220 8.220 8.514 -0.294 RESID 51 (I): N 127.057 127.057 120.991 6.066 RESID 51 (I): HA 3.512 3.512 3.475 0.037 RESID 51 (I): CA 57.945 57.945 57.327 0.618 RESID 51 (I): CB 37.480 37.480 35.812 1.668 RESID 51 (I): H 8.182 8.182 8.162 0.020 RESID 52 (P): HA 4.714 4.714 4.580 0.134 RESID 52 (P): C 177.921 177.921 178.614 -0.693 RESID 52 (P): CA 62.258 62.258 62.594 -0.336 RESID 52 (P): CB 32.985 32.985 32.836 0.149 RESID 53 (G): N 107.334 107.334 107.978 -0.644 RESID 53 (G): C 174.372 174.372 174.244 0.128 RESID 53 (G): CA 46.713 46.713 47.115 -0.402 RESID 53 (G): H 8.894 8.894 8.934 -0.040 RESID 54 (T): N 110.577 110.577 108.954 1.623 RESID 54 (T): HA 5.668 5.668 5.078 0.590 RESID 54 (T): C 172.778 172.778 173.072 -0.294 RESID 54 (T): CA 59.297 59.297 60.700 -1.403 RESID 54 (T): CB 72.778 72.778 72.134 0.644 RESID 54 (T): H 7.669 7.669 7.641 0.028 RESID 55 (W): N 120.997 120.997 122.311 -1.314 RESID 55 (W): HA 4.450 4.450 4.645 -0.195 RESID 55 (W): C 174.283 174.283 173.977 0.306 RESID 55 (W): CA 56.208 56.208 56.843 -0.635 RESID 55 (W): CB 31.498 31.498 32.321 -0.823 RESID 55 (W): H 8.175 8.175 9.025 -0.850 RESID 56 (L): N 130.472 130.472 125.085 5.387 RESID 56 (L): HA 4.187 4.187 4.172 0.015 RESID 56 (L): C 175.164 175.164 176.061 -0.897 RESID 56 (L): CA 54.689 54.689 55.439 -0.750 RESID 56 (L): CB 39.940 39.940 42.099 -2.159 RESID 56 (L): H 7.372 7.372 7.709 -0.337 RESID 57 (C): N 125.569 125.569 123.293 2.276 RESID 57 (C): HA 4.304 4.304 4.663 -0.359 RESID 57 (C): CA 59.968 59.968 57.723 2.245 RESID 57 (C): CB 29.133 29.133 30.282 -1.149 RESID 57 (C): H 8.121 8.121 8.758 -0.637 RESID 58 (R): HA 3.998 3.998 3.862 0.136 RESID 58 (R): C 175.571 175.571 176.046 -0.475 RESID 58 (R): CA 58.250 58.250 58.607 -0.357 RESID 58 (R): CB 29.992 29.992 29.654 0.338 RESID 59 (N): N 114.999 114.999 116.785 -1.786 RESID 59 (N): HA 4.624 4.624 4.460 0.164 RESID 59 (N): C 175.929 175.929 176.011 -0.082 RESID 59 (N): CA 52.391 52.391 53.251 -0.860 RESID 59 (N): CB 37.672 37.672 38.363 -0.691 RESID 59 (N): H 6.928 6.928 7.005 -0.077 RESID 60 (G): N 107.329 107.329 106.092 1.237 RESID 60 (G): C 173.345 173.345 173.497 -0.152 RESID 60 (G): CA 45.277 45.277 45.104 0.173 RESID 60 (G): H 8.230 8.230 7.893 0.337 RESID 61 (M): N 118.228 118.228 119.885 -1.657 RESID 61 (M): HA 4.548 4.548 4.711 -0.163 RESID 61 (M): C 174.356 174.356 174.532 -0.176 RESID 61 (M): CA 54.209 54.209 52.593 1.615 RESID 61 (M): CB 35.036 35.036 35.570 -0.534 RESID 61 (M): H 7.399 7.399 7.483 -0.084 RESID 62 (E): N 121.898 121.898 123.031 -1.133 RESID 62 (E): HA 4.511 4.511 4.217 0.294 RESID 62 (E): CA 56.573 56.573 56.311 0.262 RESID 62 (E): CB 30.516 30.516 28.967 1.549 RESID 62 (E): H 8.736 8.736 8.754 -0.018 RESID 63 (G): N 116.874 116.874 113.584 3.290 RESID 63 (G): C 172.166 172.166 173.584 -1.418 RESID 63 (G): CA 44.281 44.281 44.259 0.022 RESID 63 (G): H 9.780 9.780 8.776 1.004 RESID 64 (T): N 116.937 116.937 119.543 -2.606 RESID 64 (T): HA 5.059 5.059 4.828 0.231 RESID 64 (T): C 174.688 174.688 174.191 0.497 RESID 64 (T): CA 61.917 61.917 62.203 -0.286 RESID 64 (T): CB 70.939 70.939 71.384 -0.445 RESID 64 (T): H 8.816 8.816 8.861 -0.045 RESID 65 (L): N 129.791 129.791 131.109 -1.318 RESID 65 (L): HA 3.785 3.785 4.046 -0.261 RESID 65 (L): C 176.585 176.585 175.978 0.607 RESID 65 (L): CA 56.115 56.115 55.391 0.724 RESID 65 (L): CB 43.242 43.242 42.163 1.079 RESID 65 (L): H 8.185 8.185 8.596 -0.411 RESID 66 (I): N 127.678 127.678 123.307 4.371 RESID 66 (I): HA 4.128 4.128 4.600 -0.472 RESID 66 (I): C 175.698 175.698 174.497 1.201 RESID 66 (I): CA 60.945 60.945 58.629 2.316 RESID 66 (I): CB 38.591 38.591 41.127 -2.536 RESID 66 (I): H 8.712 8.712 8.163 0.549 RESID 67 (E): N 126.146 126.146 122.919 3.227 RESID 67 (E): HA 4.309 4.309 4.386 -0.077 RESID 67 (E): C 176.557 176.557 176.923 -0.366 RESID 67 (E): CA 56.551 56.551 55.912 0.639 RESID 67 (E): CB 31.051 31.051 30.716 0.335 RESID 67 (E): H 8.389 8.389 8.460 -0.071 RESID 68 (G): N 109.660 109.660 110.395 -0.735 RESID 68 (G): C 173.461 173.461 173.425 0.036 RESID 68 (G): CA 45.184 45.184 44.909 0.275 RESID 68 (G): H 8.336 8.336 8.531 -0.195 RESID 69 (D): N 120.238 120.238 117.566 2.672 RESID 69 (D): HA 4.626 4.626 4.637 -0.011 RESID 69 (D): C 175.943 175.943 175.475 0.468 RESID 69 (D): CA 54.172 54.172 52.836 1.336 RESID 69 (D): CB 41.340 41.340 42.093 -0.753 RESID 69 (D): H 8.230 8.230 7.597 0.633 RESID 70 (L): N 123.251 123.251 120.439 2.812 RESID 70 (L): HA 4.617 4.617 4.481 0.136 RESID 70 (L): CA 52.960 52.960 54.034 -1.074 RESID 70 (L): CB 42.082 42.082 41.544 0.538 RESID 70 (L): H 8.119 8.119 8.328 -0.209 RESID 71 (P): C 176.637 176.637 176.775 -0.138 RESID 71 (P): CA 62.920 62.920 64.612 -1.692 RESID 71 (P): CB 32.045 32.045 32.004 0.041 RESID 72 (E): N 121.854 121.854 116.860 4.994 RESID 72 (E): HA 4.536 4.536 4.581 -0.045 RESID 72 (E): CA 54.700 54.700 55.220 -0.520 RESID 72 (E): CB 29.932 29.932 29.449 0.483 RESID 72 (E): H 8.292 8.292 8.306 -0.014 RESID 73 (P): HA 4.432 4.432 4.406 0.026 RESID 73 (P): C 177.042 177.042 176.177 0.865 RESID 73 (P): CA 63.552 63.552 62.389 1.163 RESID 73 (P): CB 32.034 32.034 32.379 -0.345 RESID 74 (K): N 120.562 120.562 121.553 -0.991 RESID 74 (K): HA 4.284 4.284 4.273 0.011 RESID 74 (K): C 176.581 176.581 175.772 0.809 RESID 74 (K): CA 56.258 56.258 56.714 -0.456 RESID 74 (K): CB 32.876 32.876 31.688 1.188 RESID 74 (K): H 8.336 8.336 8.355 -0.019 RESID 75 (K): N 122.512 122.512 124.269 -1.757 RESID 75 (K): HA 4.358 4.358 4.538 -0.180 RESID 75 (K): CA 56.163 56.163 55.996 0.167 RESID 75 (K): CB 33.111 33.111 33.994 -0.883 RESID 75 (K): H 8.208 8.208 8.051 0.157 RESID 76 (V): N 121.638 121.638 119.287 2.351 RESID 76 (V): HA 4.116 4.116 4.389 -0.273 RESID 76 (V): C 175.802 175.802 175.538 0.264 RESID 76 (V): CA 62.002 62.002 61.345 0.657 RESID 76 (V): CB 33.053 33.053 33.658 -0.605 RESID 76 (V): H 8.076 8.076 8.195 -0.119 RESID 77 (K): N 127.091 127.091 122.342 4.749 RESID 77 (K): HA 4.639 4.639 4.321 0.319 RESID 77 (K): CA 53.971 53.971 56.969 -2.998 RESID 77 (K): CB 32.666 32.666 31.163 1.503 RESID 77 (K): H 8.383 8.383 8.568 -0.185 RESID 79 (P): C 176.060 176.060 176.709 -0.649 RESID 79 (P): CA 63.267 63.267 64.060 -0.793 RESID 79 (P): CB 31.907 31.907 32.176 -0.269 N HA C CA CB H RESID 3 (A): 1.715 -0.612 ----- 1.042 -2.025 -0.641 RESID 4 (D): -1.201 0.048 0.264 -0.908 -0.044 -0.498 RESID 5 (R): 2.887 -0.465 1.568 1.514 -2.519 0.304 RESID 6 (V): -2.541 -0.307 2.808 1.105 -2.803 -0.807 RESID 7 (L): -1.942 -0.496 1.640 0.858 -0.627 -0.231 RESID 8 (R): -2.759 -0.253 2.100 1.441 -0.832 -0.351 RESID 9 (G): -0.693 ----- 0.048 0.988 ----- 0.027 RESID 10 (S): -0.109 -0.141 -0.456 0.912 -0.686 -0.138 RESID 11 (R): -0.012 0.164 -0.342 -1.925 0.403 0.101 RESID 12 (L): 3.902 -0.163 0.136 0.885 1.546 0.205 RESID 13 (G): 1.157 ----- 1.251 0.320 ----- 0.621 RESID 14 (A): 2.805 -0.254 1.315 1.089 -2.425 -0.016 RESID 15 (V): 0.159 -0.361 1.158 -0.550 0.796 -0.181 RESID 16 (S): -1.156 -0.143 1.288 -0.200 0.290 0.098 RESID 17 (Y): 3.756 0.473 ----- ----- ----- -0.056 RESID 18 (E): 0.670 0.021 1.033 0.811 1.805 -0.284 RESID 19 (T): -1.704 -0.090 0.356 -1.154 -0.056 0.425 RESID 20 (D): -3.459 -0.231 -0.296 0.932 -1.768 0.283 RESID 21 (R): -3.304 0.325 -1.578 -2.151 0.512 -0.474 RESID 22 (N): 0.044 0.135 ----- -1.725 0.184 -0.424 RESID 24 (D): 3.887 0.344 0.725 -0.961 0.773 0.374 RESID 25 (L): 1.530 -0.324 0.532 0.539 -0.605 -0.172 RESID 26 (A): 0.273 -0.205 ----- 0.244 -1.110 0.001 RESID 27 (P): ----- -0.000 0.949 -0.173 0.258 ----- RESID 28 (R): -0.509 -0.429 1.008 1.134 -1.751 0.315 RESID 29 (Q): 0.752 -0.101 -0.043 -0.236 -0.543 -0.269 RESID 30 (I): -3.174 0.187 -0.868 0.268 3.006 -0.379 RESID 31 (A): 0.718 -0.021 -1.172 -0.354 1.687 -0.114 RESID 32 (R): 1.961 -0.110 -1.576 -0.368 -0.669 -0.208 RESID 33 (Y): 1.266 -0.190 ----- ----- ----- -0.561 RESID 34 (R): -2.557 0.621 ----- -0.550 0.749 -0.240 RESID 35 (T): 0.251 0.323 ----- 0.732 0.496 0.538 RESID 36 (D): 0.699 -0.089 -0.430 1.408 0.087 0.632 RESID 37 (N): -1.958 -0.249 0.607 -0.226 -1.143 0.074 RESID 38 (G): 0.972 ----- 0.437 -0.424 ----- 0.503 RESID 39 (E): -1.285 -0.090 -1.541 1.288 1.282 -0.715 RESID 40 (E): -5.766 0.433 0.552 -1.235 1.470 -0.582 RESID 41 (F): -2.792 -0.093 ----- ----- ----- 0.205 RESID 42 (E): 1.243 -0.120 0.586 -0.131 0.357 0.044 RESID 43 (V): 1.976 -0.071 ----- 0.754 2.802 0.249 RESID 44 (P): ----- 0.430 0.299 -1.485 0.556 ----- RESID 45 (F): -3.617 -0.115 ----- ----- ----- -0.199 RESID 46 (A): -2.792 0.111 0.172 1.077 -0.911 0.496 RESID 47 (D): -0.587 -0.046 -1.948 -0.515 -0.002 0.081 RESID 48 (D): -3.559 -0.053 0.077 -1.680 -1.069 -0.311 RESID 49 (A): 1.430 -0.341 2.262 0.596 -0.798 -0.340 RESID 50 (E): 3.471 -0.490 0.734 0.897 -2.147 -0.294 RESID 51 (I): 6.066 0.037 ----- 0.618 1.668 0.020 RESID 52 (P): ----- 0.134 -0.693 -0.336 0.149 ----- RESID 53 (G): -0.644 ----- 0.128 -0.402 ----- -0.040 RESID 54 (T): 1.623 0.590 -0.294 -1.403 0.644 0.028 RESID 55 (W): -1.314 -0.195 0.306 -0.635 -0.823 -0.850 RESID 56 (L): 5.387 0.015 -0.897 -0.750 -2.159 -0.337 RESID 57 (C): 2.276 -0.359 ----- 2.245 -1.149 -0.637 RESID 58 (R): ----- 0.136 -0.475 -0.357 0.338 ----- RESID 59 (N): -1.786 0.164 -0.082 -0.860 -0.691 -0.077 RESID 60 (G): 1.237 ----- -0.152 0.173 ----- 0.337 RESID 61 (M): -1.657 -0.163 -0.176 1.615 -0.534 -0.084 RESID 62 (E): -1.133 0.294 ----- 0.262 1.549 -0.018 RESID 63 (G): 3.290 ----- -1.418 0.022 ----- 1.004 RESID 64 (T): -2.606 0.231 0.497 -0.286 -0.445 -0.045 RESID 65 (L): -1.318 -0.261 0.607 0.724 1.079 -0.411 RESID 66 (I): 4.371 -0.472 1.201 2.316 -2.536 0.549 RESID 67 (E): 3.227 -0.077 -0.366 0.639 0.335 -0.071 RESID 68 (G): -0.735 ----- 0.036 0.275 ----- -0.195 RESID 69 (D): 2.672 -0.011 0.468 1.336 -0.753 0.633 RESID 70 (L): 2.812 0.136 ----- -1.074 0.538 -0.209 RESID 71 (P): ----- ----- -0.138 -1.692 0.041 ----- RESID 72 (E): 4.994 -0.045 ----- -0.520 0.483 -0.014 RESID 73 (P): ----- 0.026 0.865 1.163 -0.345 ----- RESID 74 (K): -0.991 0.011 0.809 -0.456 1.188 -0.019 RESID 75 (K): -1.757 -0.180 ----- 0.167 -0.883 0.157 RESID 76 (V): 2.351 -0.273 0.264 0.657 -0.605 -0.119 RESID 77 (K): 4.749 0.319 ----- -2.998 1.503 -0.185 RESID 79 (P): ----- ----- -0.649 -0.793 -0.269 ----- DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 68 Average Difference: -0.311 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 66 Average Difference: 0.045 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 59 Average Difference: -0.258 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 72 Average Difference: -0.070 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 64 Average Difference: 0.112 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 68 Average Difference: 0.051 +/- 0.376 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 177.237 -0.897 RESID 2 (M): CA 56.327 56.327 56.692 -0.365 RESID 3 (A): N 124.076 124.076 123.158 0.918 RESID 3 (A): HA 4.281 4.281 4.358 -0.077 RESID 3 (A): CA 53.025 53.025 53.559 -0.534 RESID 3 (A): CB 19.086 19.086 18.770 0.316 RESID 3 (A): H 8.326 8.326 8.070 0.256 RESID 4 (D): N 118.673 118.673 119.308 -0.635 RESID 4 (D): HA 4.549 4.549 4.729 -0.180 RESID 4 (D): C 176.499 176.499 175.492 1.007 RESID 4 (D): CA 54.797 54.797 54.609 0.188 RESID 4 (D): CB 41.188 41.188 41.483 -0.294 RESID 4 (D): H 8.049 8.049 8.372 -0.323 RESID 5 (R): N 120.383 120.383 121.752 -1.369 RESID 5 (R): HA 4.308 4.308 4.607 -0.299 RESID 5 (R): C 176.469 176.469 175.638 0.831 RESID 5 (R): CA 56.584 56.584 55.729 0.855 RESID 5 (R): CB 30.752 30.752 31.496 -0.744 RESID 5 (R): H 8.058 8.058 8.448 -0.390 RESID 6 (V): N 120.669 120.669 121.407 -0.738 RESID 6 (V): HA 4.059 4.059 4.338 -0.279 RESID 6 (V): C 176.285 176.285 176.174 0.111 RESID 6 (V): CA 62.747 62.747 61.437 1.310 RESID 6 (V): CB 32.600 32.600 33.458 -0.858 RESID 6 (V): H 8.020 8.020 8.480 -0.460 RESID 7 (L): N 125.547 125.547 129.580 -4.033 RESID 7 (L): HA 4.362 4.362 4.535 -0.173 RESID 7 (L): C 177.360 177.360 176.042 1.318 RESID 7 (L): CA 55.196 55.196 55.032 0.164 RESID 7 (L): CB 42.304 42.304 40.712 1.593 RESID 7 (L): H 8.235 8.235 8.560 -0.325 RESID 8 (R): N 121.734 121.734 119.466 2.268 RESID 8 (R): HA 4.345 4.345 4.570 -0.225 RESID 8 (R): C 177.802 177.802 176.576 1.226 RESID 8 (R): CA 56.374 56.374 54.484 1.890 RESID 8 (R): CB 30.841 30.841 32.228 -1.387 RESID 8 (R): H 8.280 8.280 7.539 0.741 RESID 9 (G): N 109.647 109.647 108.936 0.711 RESID 9 (G): C 174.225 174.225 173.957 0.268 RESID 9 (G): CA 45.347 45.347 44.986 0.361 RESID 9 (G): H 8.354 8.354 8.084 0.270 RESID 10 (S): N 115.620 115.620 114.168 1.452 RESID 10 (S): HA 4.475 4.475 4.759 -0.284 RESID 10 (S): C 174.691 174.691 174.229 0.462 RESID 10 (S): CA 58.446 58.446 57.245 1.201 RESID 10 (S): CB 64.049 64.049 64.576 -0.527 RESID 10 (S): H 8.185 8.185 8.266 -0.081 RESID 11 (R): N 122.715 122.715 121.433 1.282 RESID 11 (R): HA 4.383 4.383 4.595 -0.212 RESID 11 (R): C 176.278 176.278 175.609 0.669 RESID 11 (R): CA 56.181 56.181 55.993 0.188 RESID 11 (R): CB 30.590 30.590 30.633 -0.043 RESID 11 (R): H 8.386 8.386 8.513 -0.127 RESID 12 (L): N 122.775 122.775 122.241 0.534 RESID 12 (L): HA 4.371 4.371 4.191 0.180 RESID 12 (L): C 176.823 176.823 177.614 -0.791 RESID 12 (L): CA 55.429 55.429 55.162 0.267 RESID 12 (L): CB 42.347 42.347 41.790 0.557 RESID 12 (L): H 8.217 8.217 7.576 0.641 RESID 13 (G): N 109.772 109.772 116.038 -6.266 RESID 13 (G): C 173.740 173.740 174.399 -0.659 RESID 13 (G): CA 45.250 45.250 45.329 -0.079 RESID 13 (G): H 8.338 8.338 8.708 -0.370 RESID 14 (A): N 123.692 123.692 125.614 -1.922 RESID 14 (A): HA 4.376 4.376 4.546 -0.170 RESID 14 (A): C 177.684 177.684 176.677 1.007 RESID 14 (A): CA 52.454 52.454 51.696 0.758 RESID 14 (A): CB 19.439 19.439 20.064 -0.625 RESID 14 (A): H 8.047 8.047 7.890 0.157 RESID 15 (V): N 118.835 118.835 116.454 2.381 RESID 15 (V): HA 4.138 4.138 4.759 -0.621 RESID 15 (V): C 175.925 175.925 174.930 0.995 RESID 15 (V): CA 62.021 62.021 60.704 1.317 RESID 15 (V): CB 33.019 33.019 34.661 -1.642 RESID 15 (V): H 8.042 8.042 8.308 -0.266 RESID 16 (S): N 118.794 118.794 118.771 0.023 RESID 16 (S): HA 4.475 4.475 4.649 -0.174 RESID 16 (S): C 174.069 174.069 172.844 1.225 RESID 16 (S): CA 57.828 57.828 58.049 -0.221 RESID 16 (S): CB 64.013 64.013 64.122 -0.109 RESID 16 (S): H 8.219 8.219 8.464 -0.245 RESID 17 (Y): N 122.260 122.260 122.900 -0.640 RESID 17 (Y): HA 4.652 4.652 4.850 -0.198 RESID 17 (Y): H 8.199 8.199 8.196 0.003 RESID 18 (E): N 121.782 121.782 122.864 -1.082 RESID 18 (E): HA 4.327 4.327 4.427 -0.100 RESID 18 (E): C 176.661 176.661 176.240 0.421 RESID 18 (E): CA 56.717 56.717 56.139 0.578 RESID 18 (E): CB 30.423 30.423 29.685 0.738 RESID 18 (E): H 8.383 8.383 8.710 -0.327 RESID 19 (T): N 114.132 114.132 121.084 -6.952 RESID 19 (T): HA 4.325 4.325 4.481 -0.156 RESID 19 (T): C 174.397 174.397 175.303 -0.906 RESID 19 (T): CA 62.085 62.085 62.527 -0.442 RESID 19 (T): CB 69.671 69.671 69.626 0.045 RESID 19 (T): H 8.079 8.079 8.287 -0.207 RESID 20 (D): N 122.401 122.401 126.706 -4.305 RESID 20 (D): HA 4.628 4.628 4.646 -0.018 RESID 20 (D): C 176.376 176.376 175.207 1.169 RESID 20 (D): CA 54.433 54.433 52.995 1.438 RESID 20 (D): CB 41.196 41.196 40.472 0.724 RESID 20 (D): H 8.321 8.321 8.756 -0.435 RESID 21 (R): N 121.010 121.010 120.366 0.644 RESID 21 (R): HA 4.299 4.299 4.186 0.113 RESID 21 (R): C 176.202 176.202 175.900 0.302 RESID 21 (R): CA 56.330 56.330 56.971 -0.641 RESID 21 (R): CB 30.620 30.620 30.383 0.237 RESID 21 (R): H 8.189 8.189 7.642 0.547 RESID 22 (N): N 118.684 118.684 121.071 -2.387 RESID 22 (N): HA 4.665 4.665 4.924 -0.259 RESID 22 (N): CA 53.427 53.427 52.920 0.507 RESID 22 (N): CB 38.740 38.740 39.867 -1.127 RESID 22 (N): H 8.373 8.373 8.568 -0.195 RESID 24 (D): N 120.787 120.787 120.088 0.699 RESID 24 (D): HA 4.579 4.579 4.455 0.124 RESID 24 (D): C 176.115 176.115 177.139 -1.024 RESID 24 (D): CA 54.648 54.648 53.541 1.107 RESID 24 (D): CB 41.104 41.104 41.755 -0.651 RESID 24 (D): H 8.309 8.309 7.803 0.506 RESID 25 (L): N 121.597 121.597 116.819 4.778 RESID 25 (L): HA 4.347 4.347 4.545 -0.198 RESID 25 (L): C 176.751 176.751 175.449 1.302 RESID 25 (L): CA 54.849 54.849 54.855 -0.006 RESID 25 (L): CB 42.389 42.389 39.990 2.399 RESID 25 (L): H 8.070 8.070 8.351 -0.281 RESID 26 (A): N 125.667 125.667 127.035 -1.368 RESID 26 (A): HA 4.580 4.580 4.847 -0.267 RESID 26 (A): CA 50.520 50.520 50.316 0.204 RESID 26 (A): CB 18.271 18.271 20.332 -2.061 RESID 26 (A): H 8.084 8.084 8.118 -0.034 RESID 27 (P): HA 4.445 4.445 4.570 -0.125 RESID 27 (P): C 176.611 176.611 175.235 1.376 RESID 27 (P): CA 63.123 63.123 63.319 -0.196 RESID 27 (P): CB 32.032 32.032 29.509 2.523 RESID 28 (R): N 120.415 120.415 119.517 0.898 RESID 28 (R): HA 4.590 4.590 5.056 -0.466 RESID 28 (R): C 176.078 176.078 175.047 1.031 RESID 28 (R): CA 55.478 55.478 54.251 1.228 RESID 28 (R): CB 32.064 32.064 33.972 -1.908 RESID 28 (R): H 8.304 8.304 8.113 0.191 RESID 29 (Q): N 119.910 119.910 119.621 0.289 RESID 29 (Q): HA 4.607 4.607 4.722 -0.115 RESID 29 (Q): C 174.364 174.364 174.455 -0.091 RESID 29 (Q): CA 54.864 54.864 54.972 -0.108 RESID 29 (Q): CB 31.310 31.310 31.870 -0.560 RESID 29 (Q): H 8.740 8.740 9.086 -0.346 RESID 30 (I): N 122.866 122.866 125.021 -2.155 RESID 30 (I): HA 4.607 4.607 4.419 0.188 RESID 30 (I): C 175.085 175.085 176.130 -1.045 RESID 30 (I): CA 59.582 59.582 59.479 0.103 RESID 30 (I): CB 38.900 38.900 35.807 3.092 RESID 30 (I): H 8.423 8.423 8.752 -0.329 RESID 31 (A): N 131.578 131.578 132.424 -0.846 RESID 31 (A): HA 4.580 4.580 4.616 -0.036 RESID 31 (A): C 174.794 174.794 175.632 -0.838 RESID 31 (A): CA 50.483 50.483 50.801 -0.318 RESID 31 (A): CB 23.290 23.290 21.849 1.441 RESID 31 (A): H 8.805 8.805 8.965 -0.160 RESID 32 (R): N 120.518 120.518 119.525 0.993 RESID 32 (R): HA 5.457 5.457 5.571 -0.114 RESID 32 (R): C 173.912 173.912 175.498 -1.586 RESID 32 (R): CA 54.364 54.364 54.715 -0.351 RESID 32 (R): CB 33.477 33.477 33.840 -0.363 RESID 32 (R): H 8.285 8.285 8.616 -0.331 RESID 33 (Y): N 120.036 120.036 119.432 0.604 RESID 33 (Y): HA 5.015 5.015 5.221 -0.206 RESID 33 (Y): H 8.908 8.908 9.490 -0.582 RESID 34 (R): N 121.138 121.138 123.502 -2.364 RESID 34 (R): HA 5.830 5.830 5.252 0.578 RESID 34 (R): CA 54.008 54.008 54.498 -0.490 RESID 34 (R): CB 34.196 34.196 33.611 0.585 RESID 34 (R): H 8.932 8.932 9.205 -0.273 RESID 35 (T): N 119.525 119.525 119.140 0.385 RESID 35 (T): HA 5.060 5.060 4.610 0.450 RESID 35 (T): CA 61.364 61.364 60.487 0.877 RESID 35 (T): CB 70.537 70.537 70.101 0.436 RESID 35 (T): H 9.579 9.579 8.996 0.583 RESID 36 (D): N 120.847 120.847 120.116 0.731 RESID 36 (D): HA 4.492 4.492 4.578 -0.086 RESID 36 (D): C 176.203 176.203 176.701 -0.498 RESID 36 (D): CA 57.693 57.693 56.328 1.365 RESID 36 (D): CB 40.824 40.824 40.705 0.119 RESID 36 (D): H 9.591 9.591 8.954 0.637 RESID 37 (N): N 114.763 114.763 115.843 -1.080 RESID 37 (N): HA 4.717 4.717 4.802 -0.085 RESID 37 (N): C 176.169 176.169 176.234 -0.065 RESID 37 (N): CA 52.621 52.621 52.728 -0.107 RESID 37 (N): CB 37.567 37.567 38.738 -1.171 RESID 37 (N): H 7.840 7.840 7.728 0.112 RESID 38 (G): N 108.761 108.761 108.740 0.021 RESID 38 (G): C 174.400 174.400 174.352 0.048 RESID 38 (G): CA 45.100 45.100 45.386 -0.286 RESID 38 (G): H 8.529 8.529 7.904 0.625 RESID 39 (E): N 120.688 120.688 121.744 -1.056 RESID 39 (E): HA 4.123 4.123 4.173 -0.050 RESID 39 (E): C 174.240 174.240 175.896 -1.656 RESID 39 (E): CA 57.736 57.736 56.376 1.360 RESID 39 (E): CB 31.146 31.146 29.948 1.198 RESID 39 (E): H 7.169 7.169 7.960 -0.791 RESID 40 (E): N 118.428 118.428 124.320 -5.892 RESID 40 (E): HA 5.611 5.611 5.187 0.424 RESID 40 (E): C 175.971 175.971 175.637 0.334 RESID 40 (E): CA 54.260 54.260 55.496 -1.236 RESID 40 (E): CB 33.358 33.358 31.807 1.551 RESID 40 (E): H 7.904 7.904 8.510 -0.606 RESID 41 (F): N 119.780 119.780 123.816 -4.036 RESID 41 (F): HA 4.748 4.748 4.925 -0.177 RESID 41 (F): H 9.195 9.195 9.200 -0.005 RESID 42 (E): N 121.875 121.875 120.091 1.784 RESID 42 (E): HA 5.099 5.099 5.234 -0.135 RESID 42 (E): C 176.519 176.519 176.109 0.410 RESID 42 (E): CA 55.311 55.311 55.782 -0.471 RESID 42 (E): CB 31.526 31.526 31.304 0.222 RESID 42 (E): H 8.750 8.750 8.865 -0.115 RESID 43 (V): N 127.451 127.451 124.850 2.601 RESID 43 (V): HA 4.471 4.471 4.458 0.013 RESID 43 (V): CA 59.164 59.164 59.214 -0.050 RESID 43 (V): CB 36.059 36.059 33.494 2.565 RESID 43 (V): H 9.404 9.404 9.185 0.219 RESID 44 (P): HA 5.188 5.188 4.715 0.473 RESID 44 (P): C 176.234 176.234 175.897 0.337 RESID 44 (P): CA 61.310 61.310 62.844 -1.534 RESID 44 (P): CB 32.386 32.386 31.996 0.390 RESID 45 (F): N 119.984 119.984 123.485 -3.501 RESID 45 (F): HA 4.597 4.597 4.712 -0.115 RESID 45 (F): H 8.904 8.904 9.041 -0.137 RESID 46 (A): N 123.127 123.127 125.472 -2.345 RESID 46 (A): HA 4.457 4.457 4.363 0.094 RESID 46 (A): C 178.306 178.306 178.013 0.293 RESID 46 (A): CA 52.310 52.310 51.081 1.229 RESID 46 (A): CB 19.768 19.768 20.673 -0.905 RESID 46 (A): H 8.698 8.698 8.210 0.488 RESID 47 (D): N 119.553 119.553 120.405 -0.852 RESID 47 (D): HA 4.317 4.317 4.383 -0.066 RESID 47 (D): C 175.925 175.925 177.017 -1.092 RESID 47 (D): CA 56.533 56.533 56.639 -0.106 RESID 47 (D): CB 40.999 40.999 41.028 -0.029 RESID 47 (D): H 8.581 8.581 8.459 0.122 RESID 48 (D): N 115.591 115.591 118.231 -2.640 RESID 48 (D): HA 4.559 4.559 4.604 -0.045 RESID 48 (D): C 175.786 175.786 175.773 0.013 RESID 48 (D): CA 53.108 53.108 54.452 -1.344 RESID 48 (D): CB 40.032 40.032 41.207 -1.175 RESID 48 (D): H 8.267 8.267 8.542 -0.275 RESID 49 (A): N 122.557 122.557 121.089 1.468 RESID 49 (A): HA 4.372 4.372 4.676 -0.304 RESID 49 (A): C 177.382 177.382 175.378 2.004 RESID 49 (A): CA 52.025 52.025 51.432 0.593 RESID 49 (A): CB 20.826 20.826 21.841 -1.015 RESID 49 (A): H 7.406 7.406 7.575 -0.169 RESID 50 (E): N 120.785 120.785 117.378 3.407 RESID 50 (E): HA 4.223 4.223 4.503 -0.280 RESID 50 (E): C 175.524 175.524 174.912 0.612 RESID 50 (E): CA 55.425 55.425 54.824 0.601 RESID 50 (E): CB 30.153 30.153 32.380 -2.227 RESID 50 (E): H 8.220 8.220 8.382 -0.162 RESID 51 (I): N 127.057 127.057 121.974 5.083 RESID 51 (I): HA 3.512 3.512 3.464 0.048 RESID 51 (I): CA 57.945 57.945 57.419 0.526 RESID 51 (I): CB 37.480 37.480 35.789 1.691 RESID 51 (I): H 8.182 8.182 8.135 0.047 RESID 52 (P): HA 4.714 4.714 4.582 0.132 RESID 52 (P): C 177.921 177.921 178.611 -0.690 RESID 52 (P): CA 62.258 62.258 62.593 -0.335 RESID 52 (P): CB 32.985 32.985 32.838 0.147 RESID 53 (G): N 107.334 107.334 107.966 -0.632 RESID 53 (G): C 174.372 174.372 174.242 0.130 RESID 53 (G): CA 46.713 46.713 47.098 -0.385 RESID 53 (G): H 8.894 8.894 8.931 -0.037 RESID 54 (T): N 110.577 110.577 108.984 1.593 RESID 54 (T): HA 5.668 5.668 5.077 0.591 RESID 54 (T): C 172.778 172.778 173.087 -0.309 RESID 54 (T): CA 59.297 59.297 60.706 -1.409 RESID 54 (T): CB 72.778 72.778 72.130 0.648 RESID 54 (T): H 7.669 7.669 7.639 0.030 RESID 55 (W): N 120.997 120.997 122.269 -1.272 RESID 55 (W): HA 4.450 4.450 4.816 -0.365 RESID 55 (W): C 174.283 174.283 173.604 0.679 RESID 55 (W): CA 56.208 56.208 56.839 -0.631 RESID 55 (W): CB 31.498 31.498 32.337 -0.839 RESID 55 (W): H 8.175 8.175 9.028 -0.853 RESID 56 (L): N 130.472 130.472 124.865 5.607 RESID 56 (L): HA 4.187 4.187 4.047 0.140 RESID 56 (L): C 175.164 175.164 175.803 -0.639 RESID 56 (L): CA 54.689 54.689 55.535 -0.846 RESID 56 (L): CB 39.940 39.940 41.964 -2.024 RESID 56 (L): H 7.372 7.372 7.808 -0.436 RESID 57 (C): N 125.569 125.569 123.311 2.258 RESID 57 (C): HA 4.304 4.304 4.614 -0.310 RESID 57 (C): CA 59.968 59.968 57.411 2.557 RESID 57 (C): CB 29.133 29.133 30.010 -0.877 RESID 57 (C): H 8.121 8.121 8.735 -0.614 RESID 58 (R): HA 3.998 3.998 3.830 0.168 RESID 58 (R): C 175.571 175.571 176.334 -0.763 RESID 58 (R): CA 58.250 58.250 58.672 -0.422 RESID 58 (R): CB 29.992 29.992 29.600 0.392 RESID 59 (N): N 114.999 114.999 116.394 -1.395 RESID 59 (N): HA 4.624 4.624 4.474 0.150 RESID 59 (N): C 175.929 175.929 176.188 -0.259 RESID 59 (N): CA 52.391 52.391 53.288 -0.897 RESID 59 (N): CB 37.672 37.672 38.386 -0.715 RESID 59 (N): H 6.928 6.928 6.943 -0.015 RESID 60 (G): N 107.329 107.329 106.263 1.066 RESID 60 (G): C 173.345 173.345 173.486 -0.141 RESID 60 (G): CA 45.277 45.277 45.145 0.132 RESID 60 (G): H 8.230 8.230 7.828 0.402 RESID 61 (M): N 118.228 118.228 119.168 -0.940 RESID 61 (M): HA 4.548 4.548 4.684 -0.136 RESID 61 (M): C 174.356 174.356 174.713 -0.357 RESID 61 (M): CA 54.209 54.209 52.981 1.228 RESID 61 (M): CB 35.036 35.036 35.228 -0.193 RESID 61 (M): H 7.399 7.399 7.511 -0.112 RESID 62 (E): N 121.898 121.898 123.549 -1.651 RESID 62 (E): HA 4.511 4.511 4.198 0.313 RESID 62 (E): CA 56.573 56.573 56.696 -0.123 RESID 62 (E): CB 30.516 30.516 29.762 0.754 RESID 62 (E): H 8.736 8.736 8.788 -0.052 RESID 63 (G): N 116.874 116.874 114.212 2.662 RESID 63 (G): C 172.166 172.166 173.353 -1.187 RESID 63 (G): CA 44.281 44.281 44.534 -0.253 RESID 63 (G): H 9.780 9.780 8.697 1.083 RESID 64 (T): N 116.937 116.937 119.845 -2.908 RESID 64 (T): HA 5.059 5.059 4.862 0.197 RESID 64 (T): C 174.688 174.688 174.299 0.389 RESID 64 (T): CA 61.917 61.917 62.038 -0.121 RESID 64 (T): CB 70.939 70.939 71.235 -0.296 RESID 64 (T): H 8.816 8.816 8.893 -0.077 RESID 65 (L): N 129.791 129.791 130.648 -0.857 RESID 65 (L): HA 3.785 3.785 4.109 -0.324 RESID 65 (L): C 176.585 176.585 176.039 0.546 RESID 65 (L): CA 56.115 56.115 55.362 0.753 RESID 65 (L): CB 43.242 43.242 42.284 0.958 RESID 65 (L): H 8.185 8.185 8.585 -0.400 RESID 66 (I): N 127.678 127.678 122.709 4.969 RESID 66 (I): HA 4.128 4.128 4.555 -0.427 RESID 66 (I): C 175.698 175.698 174.584 1.114 RESID 66 (I): CA 60.945 60.945 58.384 2.561 RESID 66 (I): CB 38.591 38.591 40.267 -1.676 RESID 66 (I): H 8.712 8.712 8.056 0.656 RESID 67 (E): N 126.146 126.146 123.342 2.804 RESID 67 (E): HA 4.309 4.309 4.285 0.024 RESID 67 (E): C 176.557 176.557 176.259 0.298 RESID 67 (E): CA 56.551 56.551 57.197 -0.646 RESID 67 (E): CB 31.051 31.051 30.045 1.006 RESID 67 (E): H 8.389 8.389 8.532 -0.143 RESID 68 (G): N 109.660 109.660 112.777 -3.117 RESID 68 (G): C 173.461 173.461 172.417 1.044 RESID 68 (G): CA 45.184 45.184 45.012 0.172 RESID 68 (G): H 8.336 8.336 8.357 -0.021 RESID 69 (D): N 120.238 120.238 120.352 -0.114 RESID 69 (D): HA 4.626 4.626 5.074 -0.448 RESID 69 (D): C 175.943 175.943 175.026 0.917 RESID 69 (D): CA 54.172 54.172 54.050 0.122 RESID 69 (D): CB 41.340 41.340 42.167 -0.827 RESID 69 (D): H 8.230 8.230 8.078 0.152 RESID 70 (L): N 123.251 123.251 125.462 -2.211 RESID 70 (L): HA 4.617 4.617 4.790 -0.173 RESID 70 (L): CA 52.960 52.960 51.718 1.242 RESID 70 (L): CB 42.082 42.082 42.870 -0.787 RESID 70 (L): H 8.119 8.119 8.349 -0.230 RESID 71 (P): C 176.637 176.637 176.064 0.573 RESID 71 (P): CA 62.920 62.920 62.461 0.459 RESID 71 (P): CB 32.045 32.045 29.715 2.330 RESID 72 (E): N 121.854 121.854 118.315 3.539 RESID 72 (E): HA 4.536 4.536 4.020 0.516 RESID 72 (E): CA 54.700 54.700 56.406 -1.706 RESID 72 (E): CB 29.932 29.932 27.554 2.378 RESID 72 (E): H 8.292 8.292 7.802 0.490 RESID 73 (P): HA 4.432 4.432 4.212 0.220 RESID 73 (P): C 177.042 177.042 176.314 0.728 RESID 73 (P): CA 63.552 63.552 63.404 0.148 RESID 73 (P): CB 32.034 32.034 32.402 -0.368 RESID 74 (K): N 120.562 120.562 122.901 -2.339 RESID 74 (K): HA 4.284 4.284 4.446 -0.162 RESID 74 (K): C 176.581 176.581 175.957 0.624 RESID 74 (K): CA 56.258 56.258 55.754 0.504 RESID 74 (K): CB 32.876 32.876 35.225 -2.349 RESID 74 (K): H 8.336 8.336 8.140 0.196 RESID 75 (K): N 122.512 122.512 121.532 0.980 RESID 75 (K): HA 4.358 4.358 4.065 0.293 RESID 75 (K): CA 56.163 56.163 57.260 -1.097 RESID 75 (K): CB 33.111 33.111 30.958 2.153 RESID 75 (K): H 8.208 8.208 8.939 -0.731 RESID 76 (V): N 121.638 121.638 109.443 12.195 RESID 76 (V): HA 4.116 4.116 3.756 0.360 RESID 76 (V): C 175.802 175.802 174.745 1.057 RESID 76 (V): CA 62.002 62.002 63.245 -1.243 RESID 76 (V): CB 33.053 33.053 29.105 3.949 RESID 76 (V): H 8.076 8.076 7.900 0.176 RESID 77 (K): N 127.091 127.091 122.212 4.879 RESID 77 (K): HA 4.639 4.639 4.725 -0.086 RESID 77 (K): CA 53.971 53.971 53.313 0.658 RESID 77 (K): CB 32.666 32.666 34.398 -1.732 RESID 77 (K): H 8.383 8.383 7.857 0.526 RESID 79 (P): C 176.060 176.060 176.851 -0.791 RESID 79 (P): CA 63.267 63.267 64.472 -1.205 RESID 79 (P): CB 31.907 31.907 32.195 -0.288 N HA C CA CB H RESID 3 (A): 0.918 -0.077 ----- -0.534 0.316 0.256 RESID 4 (D): -0.635 -0.180 1.007 0.188 -0.294 -0.323 RESID 5 (R): -1.369 -0.299 0.831 0.855 -0.744 -0.390 RESID 6 (V): -0.738 -0.279 0.111 1.310 -0.858 -0.460 RESID 7 (L): -4.033 -0.173 1.318 0.164 1.593 -0.325 RESID 8 (R): 2.268 -0.225 1.226 1.890 -1.387 0.741 RESID 9 (G): 0.711 ----- 0.268 0.361 ----- 0.270 RESID 10 (S): 1.452 -0.284 0.462 1.201 -0.527 -0.081 RESID 11 (R): 1.282 -0.212 0.669 0.188 -0.043 -0.127 RESID 12 (L): 0.534 0.180 -0.791 0.267 0.557 0.641 RESID 13 (G): -6.266 ----- -0.659 -0.079 ----- -0.370 RESID 14 (A): -1.922 -0.170 1.007 0.758 -0.625 0.157 RESID 15 (V): 2.381 -0.621 0.995 1.317 -1.642 -0.266 RESID 16 (S): 0.023 -0.174 1.225 -0.221 -0.109 -0.245 RESID 17 (Y): -0.640 -0.198 ----- ----- ----- 0.003 RESID 18 (E): -1.082 -0.100 0.421 0.578 0.738 -0.327 RESID 19 (T): -6.952 -0.156 -0.906 -0.442 0.045 -0.207 RESID 20 (D): -4.305 -0.018 1.169 1.438 0.724 -0.435 RESID 21 (R): 0.644 0.113 0.302 -0.641 0.237 0.547 RESID 22 (N): -2.387 -0.259 ----- 0.507 -1.127 -0.195 RESID 24 (D): 0.699 0.124 -1.024 1.107 -0.651 0.506 RESID 25 (L): 4.778 -0.198 1.302 -0.006 2.399 -0.281 RESID 26 (A): -1.368 -0.267 ----- 0.204 -2.061 -0.034 RESID 27 (P): ----- -0.125 1.376 -0.196 2.523 ----- RESID 28 (R): 0.898 -0.466 1.031 1.228 -1.908 0.191 RESID 29 (Q): 0.289 -0.115 -0.091 -0.108 -0.560 -0.346 RESID 30 (I): -2.155 0.188 -1.045 0.103 3.092 -0.329 RESID 31 (A): -0.846 -0.036 -0.838 -0.318 1.441 -0.160 RESID 32 (R): 0.993 -0.114 -1.586 -0.351 -0.363 -0.331 RESID 33 (Y): 0.604 -0.206 ----- ----- ----- -0.582 RESID 34 (R): -2.364 0.578 ----- -0.490 0.585 -0.273 RESID 35 (T): 0.385 0.450 ----- 0.877 0.436 0.583 RESID 36 (D): 0.731 -0.086 -0.498 1.365 0.119 0.637 RESID 37 (N): -1.080 -0.085 -0.065 -0.107 -1.171 0.112 RESID 38 (G): 0.021 ----- 0.048 -0.286 ----- 0.625 RESID 39 (E): -1.056 -0.050 -1.656 1.360 1.198 -0.791 RESID 40 (E): -5.892 0.424 0.334 -1.236 1.551 -0.606 RESID 41 (F): -4.036 -0.177 ----- ----- ----- -0.005 RESID 42 (E): 1.784 -0.135 0.410 -0.471 0.222 -0.115 RESID 43 (V): 2.601 0.013 ----- -0.050 2.565 0.219 RESID 44 (P): ----- 0.473 0.337 -1.534 0.390 ----- RESID 45 (F): -3.501 -0.115 ----- ----- ----- -0.137 RESID 46 (A): -2.345 0.094 0.293 1.229 -0.905 0.488 RESID 47 (D): -0.852 -0.066 -1.092 -0.106 -0.029 0.122 RESID 48 (D): -2.640 -0.045 0.013 -1.344 -1.175 -0.275 RESID 49 (A): 1.468 -0.304 2.004 0.593 -1.015 -0.169 RESID 50 (E): 3.407 -0.280 0.612 0.601 -2.227 -0.162 RESID 51 (I): 5.083 0.048 ----- 0.526 1.691 0.047 RESID 52 (P): ----- 0.132 -0.690 -0.335 0.147 ----- RESID 53 (G): -0.632 ----- 0.130 -0.385 ----- -0.037 RESID 54 (T): 1.593 0.591 -0.309 -1.409 0.648 0.030 RESID 55 (W): -1.272 -0.365 0.679 -0.631 -0.839 -0.853 RESID 56 (L): 5.607 0.140 -0.639 -0.846 -2.024 -0.436 RESID 57 (C): 2.258 -0.310 ----- 2.557 -0.877 -0.614 RESID 58 (R): ----- 0.168 -0.763 -0.422 0.392 ----- RESID 59 (N): -1.395 0.150 -0.259 -0.897 -0.715 -0.015 RESID 60 (G): 1.066 ----- -0.141 0.132 ----- 0.402 RESID 61 (M): -0.940 -0.136 -0.357 1.228 -0.193 -0.112 RESID 62 (E): -1.651 0.313 ----- -0.123 0.754 -0.052 RESID 63 (G): 2.662 ----- -1.187 -0.253 ----- 1.083 RESID 64 (T): -2.908 0.197 0.389 -0.121 -0.296 -0.077 RESID 65 (L): -0.857 -0.324 0.546 0.753 0.958 -0.400 RESID 66 (I): 4.969 -0.427 1.114 2.561 -1.676 0.656 RESID 67 (E): 2.804 0.024 0.298 -0.646 1.006 -0.143 RESID 68 (G): -3.117 ----- 1.044 0.172 ----- -0.021 RESID 69 (D): -0.114 -0.448 0.917 0.122 -0.827 0.152 RESID 70 (L): -2.211 -0.173 ----- 1.242 -0.787 -0.230 RESID 71 (P): ----- ----- 0.573 0.459 2.330 ----- RESID 72 (E): 3.539 0.516 ----- -1.706 2.378 0.490 RESID 73 (P): ----- 0.220 0.728 0.148 -0.368 ----- RESID 74 (K): -2.339 -0.162 0.624 0.504 -2.349 0.196 RESID 75 (K): 0.980 0.293 ----- -1.097 2.153 -0.731 RESID 76 (V): 12.195 0.360 1.057 -1.243 3.949 0.176 RESID 77 (K): 4.879 -0.086 ----- 0.658 -1.732 0.526 RESID 79 (P): ----- ----- -0.791 -1.205 -0.288 ----- DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 68 Average Difference: -0.009 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 66 Average Difference: 0.045 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 59 Average Difference: -0.179 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 72 Average Difference: -0.146 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 64 Average Difference: -0.074 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 68 Average Difference: 0.033 +/- 0.402 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.781 1.559 RESID 2 (M): CA 56.327 56.327 55.887 0.440 RESID 3 (A): N 124.076 124.076 123.608 0.468 RESID 3 (A): HA 4.281 4.281 4.437 -0.156 RESID 3 (A): CA 53.025 53.025 51.344 1.681 RESID 3 (A): CB 19.086 19.086 20.362 -1.276 RESID 3 (A): H 8.326 8.326 8.163 0.163 RESID 4 (D): N 118.673 118.673 118.503 0.170 RESID 4 (D): HA 4.549 4.549 4.434 0.115 RESID 4 (D): C 176.499 176.499 175.507 0.992 RESID 4 (D): CA 54.797 54.797 54.803 -0.006 RESID 4 (D): CB 41.188 41.188 41.502 -0.314 RESID 4 (D): H 8.049 8.049 8.421 -0.372 RESID 5 (R): N 120.383 120.383 118.794 1.589 RESID 5 (R): HA 4.308 4.308 4.198 0.110 RESID 5 (R): C 176.469 176.469 176.290 0.179 RESID 5 (R): CA 56.584 56.584 56.097 0.487 RESID 5 (R): CB 30.752 30.752 30.748 0.004 RESID 5 (R): H 8.058 8.058 8.324 -0.266 RESID 6 (V): N 120.669 120.669 119.686 0.983 RESID 6 (V): HA 4.059 4.059 4.385 -0.326 RESID 6 (V): C 176.285 176.285 175.607 0.678 RESID 6 (V): CA 62.747 62.747 60.449 2.298 RESID 6 (V): CB 32.600 32.600 32.109 0.491 RESID 6 (V): H 8.020 8.020 7.839 0.181 RESID 7 (L): N 125.547 125.547 121.878 3.669 RESID 7 (L): HA 4.362 4.362 3.929 0.433 RESID 7 (L): C 177.360 177.360 175.535 1.825 RESID 7 (L): CA 55.196 55.196 55.470 -0.274 RESID 7 (L): CB 42.304 42.304 39.896 2.408 RESID 7 (L): H 8.235 8.235 8.793 -0.558 RESID 8 (R): N 121.734 121.734 118.415 3.319 RESID 8 (R): HA 4.345 4.345 4.597 -0.252 RESID 8 (R): C 177.802 177.802 175.624 2.178 RESID 8 (R): CA 56.374 56.374 55.372 1.002 RESID 8 (R): CB 30.841 30.841 33.198 -2.357 RESID 8 (R): H 8.280 8.280 7.625 0.655 RESID 9 (G): N 109.647 109.647 108.170 1.477 RESID 9 (G): C 174.225 174.225 173.408 0.817 RESID 9 (G): CA 45.347 45.347 45.645 -0.298 RESID 9 (G): H 8.354 8.354 8.748 -0.394 RESID 10 (S): N 115.620 115.620 114.466 1.154 RESID 10 (S): HA 4.475 4.475 4.621 -0.146 RESID 10 (S): C 174.691 174.691 174.801 -0.110 RESID 10 (S): CA 58.446 58.446 57.839 0.607 RESID 10 (S): CB 64.049 64.049 63.895 0.154 RESID 10 (S): H 8.185 8.185 7.807 0.378 RESID 11 (R): N 122.715 122.715 120.659 2.056 RESID 11 (R): HA 4.383 4.383 4.136 0.247 RESID 11 (R): C 176.278 176.278 174.213 2.065 RESID 11 (R): CA 56.181 56.181 56.761 -0.580 RESID 11 (R): CB 30.590 30.590 29.265 1.325 RESID 11 (R): H 8.386 8.386 8.621 -0.235 RESID 12 (L): N 122.775 122.775 120.021 2.754 RESID 12 (L): HA 4.371 4.371 4.617 -0.246 RESID 12 (L): C 176.823 176.823 177.242 -0.419 RESID 12 (L): CA 55.429 55.429 55.039 0.390 RESID 12 (L): CB 42.347 42.347 43.979 -1.632 RESID 12 (L): H 8.217 8.217 7.705 0.512 RESID 13 (G): N 109.772 109.772 116.230 -6.458 RESID 13 (G): C 173.740 173.740 173.894 -0.154 RESID 13 (G): CA 45.250 45.250 46.120 -0.870 RESID 13 (G): H 8.338 8.338 9.192 -0.854 RESID 14 (A): N 123.692 123.692 123.786 -0.094 RESID 14 (A): HA 4.376 4.376 4.743 -0.367 RESID 14 (A): C 177.684 177.684 177.620 0.064 RESID 14 (A): CA 52.454 52.454 51.448 1.006 RESID 14 (A): CB 19.439 19.439 19.852 -0.413 RESID 14 (A): H 8.047 8.047 7.804 0.243 RESID 15 (V): N 118.835 118.835 117.499 1.336 RESID 15 (V): HA 4.138 4.138 3.847 0.291 RESID 15 (V): C 175.925 175.925 175.031 0.894 RESID 15 (V): CA 62.021 62.021 62.688 -0.666 RESID 15 (V): CB 33.019 33.019 32.100 0.919 RESID 15 (V): H 8.042 8.042 8.443 -0.401 RESID 16 (S): N 118.794 118.794 119.967 -1.173 RESID 16 (S): HA 4.475 4.475 4.929 -0.454 RESID 16 (S): C 174.069 174.069 173.251 0.818 RESID 16 (S): CA 57.828 57.828 57.501 0.327 RESID 16 (S): CB 64.013 64.013 64.860 -0.847 RESID 16 (S): H 8.219 8.219 8.480 -0.261 RESID 17 (Y): N 122.260 122.260 122.679 -0.419 RESID 17 (Y): HA 4.652 4.652 4.804 -0.152 RESID 17 (Y): H 8.199 8.199 7.923 0.276 RESID 18 (E): N 121.782 121.782 120.612 1.170 RESID 18 (E): HA 4.327 4.327 4.122 0.205 RESID 18 (E): C 176.661 176.661 175.867 0.794 RESID 18 (E): CA 56.717 56.717 57.589 -0.872 RESID 18 (E): CB 30.423 30.423 29.025 1.398 RESID 18 (E): H 8.383 8.383 9.173 -0.790 RESID 19 (T): N 114.132 114.132 112.329 1.803 RESID 19 (T): HA 4.325 4.325 3.582 0.743 RESID 19 (T): C 174.397 174.397 173.817 0.580 RESID 19 (T): CA 62.085 62.085 62.812 -0.727 RESID 19 (T): CB 69.671 69.671 67.247 2.424 RESID 19 (T): H 8.079 8.079 7.533 0.546 RESID 20 (D): N 122.401 122.401 120.600 1.801 RESID 20 (D): HA 4.628 4.628 4.419 0.209 RESID 20 (D): C 176.376 176.376 177.188 -0.812 RESID 20 (D): CA 54.433 54.433 54.879 -0.446 RESID 20 (D): CB 41.196 41.196 42.027 -0.831 RESID 20 (D): H 8.321 8.321 8.451 -0.130 RESID 21 (R): N 121.010 121.010 121.635 -0.625 RESID 21 (R): HA 4.299 4.299 4.197 0.102 RESID 21 (R): C 176.202 176.202 176.608 -0.406 RESID 21 (R): CA 56.330 56.330 56.011 0.319 RESID 21 (R): CB 30.620 30.620 30.258 0.362 RESID 21 (R): H 8.189 8.189 8.458 -0.269 RESID 22 (N): N 118.684 118.684 118.554 0.130 RESID 22 (N): HA 4.665 4.665 4.302 0.363 RESID 22 (N): CA 53.427 53.427 53.616 -0.189 RESID 22 (N): CB 38.740 38.740 39.227 -0.487 RESID 22 (N): H 8.373 8.373 8.130 0.243 RESID 24 (D): N 120.787 120.787 119.586 1.201 RESID 24 (D): HA 4.579 4.579 4.848 -0.269 RESID 24 (D): C 176.115 176.115 174.528 1.587 RESID 24 (D): CA 54.648 54.648 53.686 0.962 RESID 24 (D): CB 41.104 41.104 43.790 -2.686 RESID 24 (D): H 8.309 8.309 7.812 0.497 RESID 25 (L): N 121.597 121.597 122.272 -0.675 RESID 25 (L): HA 4.347 4.347 4.837 -0.490 RESID 25 (L): C 176.751 176.751 175.458 1.293 RESID 25 (L): CA 54.849 54.849 54.608 0.240 RESID 25 (L): CB 42.389 42.389 42.100 0.289 RESID 25 (L): H 8.070 8.070 8.587 -0.517 RESID 26 (A): N 125.667 125.667 126.610 -0.943 RESID 26 (A): HA 4.580 4.580 4.723 -0.143 RESID 26 (A): CA 50.520 50.520 50.387 0.133 RESID 26 (A): CB 18.271 18.271 21.353 -3.082 RESID 26 (A): H 8.084 8.084 8.353 -0.269 RESID 27 (P): HA 4.445 4.445 2.572 1.873 RESID 27 (P): C 176.611 176.611 175.078 1.533 RESID 27 (P): CA 63.123 63.123 62.798 0.325 RESID 27 (P): CB 32.032 32.032 30.549 1.482 RESID 28 (R): N 120.415 120.415 120.508 -0.093 RESID 28 (R): HA 4.590 4.590 4.996 -0.406 RESID 28 (R): C 176.078 176.078 174.998 1.080 RESID 28 (R): CA 55.478 55.478 53.853 1.625 RESID 28 (R): CB 32.064 32.064 34.114 -2.050 RESID 28 (R): H 8.304 8.304 7.270 1.034 RESID 29 (Q): N 119.910 119.910 119.388 0.522 RESID 29 (Q): HA 4.607 4.607 4.887 -0.280 RESID 29 (Q): C 174.364 174.364 174.760 -0.396 RESID 29 (Q): CA 54.864 54.864 55.214 -0.350 RESID 29 (Q): CB 31.310 31.310 31.509 -0.199 RESID 29 (Q): H 8.740 8.740 9.024 -0.284 RESID 30 (I): N 122.866 122.866 126.108 -3.242 RESID 30 (I): HA 4.607 4.607 4.482 0.125 RESID 30 (I): C 175.085 175.085 175.943 -0.858 RESID 30 (I): CA 59.582 59.582 60.823 -1.241 RESID 30 (I): CB 38.900 38.900 37.247 1.653 RESID 30 (I): H 8.423 8.423 8.790 -0.367 RESID 31 (A): N 131.578 131.578 131.819 -0.241 RESID 31 (A): HA 4.580 4.580 4.719 -0.139 RESID 31 (A): C 174.794 174.794 175.868 -1.074 RESID 31 (A): CA 50.483 50.483 50.817 -0.334 RESID 31 (A): CB 23.290 23.290 21.491 1.800 RESID 31 (A): H 8.805 8.805 8.980 -0.175 RESID 32 (R): N 120.518 120.518 118.829 1.689 RESID 32 (R): HA 5.457 5.457 5.585 -0.128 RESID 32 (R): C 173.912 173.912 175.472 -1.560 RESID 32 (R): CA 54.364 54.364 54.737 -0.373 RESID 32 (R): CB 33.477 33.477 33.858 -0.382 RESID 32 (R): H 8.285 8.285 8.602 -0.317 RESID 33 (Y): N 120.036 120.036 119.294 0.742 RESID 33 (Y): HA 5.015 5.015 5.247 -0.232 RESID 33 (Y): H 8.908 8.908 9.467 -0.559 RESID 34 (R): N 121.138 121.138 123.394 -2.256 RESID 34 (R): HA 5.830 5.830 5.207 0.623 RESID 34 (R): CA 54.008 54.008 54.572 -0.563 RESID 34 (R): CB 34.196 34.196 33.536 0.660 RESID 34 (R): H 8.932 8.932 9.217 -0.285 RESID 35 (T): N 119.525 119.525 119.119 0.406 RESID 35 (T): HA 5.060 5.060 4.621 0.439 RESID 35 (T): CA 61.364 61.364 60.435 0.928 RESID 35 (T): CB 70.537 70.537 70.111 0.426 RESID 35 (T): H 9.579 9.579 8.961 0.618 RESID 36 (D): N 120.847 120.847 120.095 0.752 RESID 36 (D): HA 4.492 4.492 4.581 -0.089 RESID 36 (D): C 176.203 176.203 176.696 -0.493 RESID 36 (D): CA 57.693 57.693 56.319 1.374 RESID 36 (D): CB 40.824 40.824 40.705 0.119 RESID 36 (D): H 9.591 9.591 8.956 0.635 RESID 37 (N): N 114.763 114.763 117.328 -2.565 RESID 37 (N): HA 4.717 4.717 4.756 -0.039 RESID 37 (N): C 176.169 176.169 176.162 0.007 RESID 37 (N): CA 52.621 52.621 52.859 -0.238 RESID 37 (N): CB 37.567 37.567 38.527 -0.960 RESID 37 (N): H 7.840 7.840 7.772 0.068 RESID 38 (G): N 108.761 108.761 108.646 0.115 RESID 38 (G): C 174.400 174.400 174.229 0.171 RESID 38 (G): CA 45.100 45.100 45.319 -0.219 RESID 38 (G): H 8.529 8.529 7.903 0.626 RESID 39 (E): N 120.688 120.688 121.708 -1.020 RESID 39 (E): HA 4.123 4.123 4.171 -0.048 RESID 39 (E): C 174.240 174.240 175.925 -1.685 RESID 39 (E): CA 57.736 57.736 56.389 1.347 RESID 39 (E): CB 31.146 31.146 29.927 1.219 RESID 39 (E): H 7.169 7.169 7.963 -0.794 RESID 40 (E): N 118.428 118.428 124.487 -6.059 RESID 40 (E): HA 5.611 5.611 5.348 0.263 RESID 40 (E): C 175.971 175.971 175.547 0.424 RESID 40 (E): CA 54.260 54.260 55.419 -1.159 RESID 40 (E): CB 33.358 33.358 31.862 1.496 RESID 40 (E): H 7.904 7.904 8.581 -0.677 RESID 41 (F): N 119.780 119.780 123.472 -3.692 RESID 41 (F): HA 4.748 4.748 4.877 -0.129 RESID 41 (F): H 9.195 9.195 9.188 0.007 RESID 42 (E): N 121.875 121.875 120.402 1.473 RESID 42 (E): HA 5.099 5.099 5.228 -0.129 RESID 42 (E): C 176.519 176.519 176.134 0.385 RESID 42 (E): CA 55.311 55.311 55.684 -0.373 RESID 42 (E): CB 31.526 31.526 31.397 0.129 RESID 42 (E): H 8.750 8.750 8.875 -0.125 RESID 43 (V): N 127.451 127.451 124.371 3.080 RESID 43 (V): HA 4.471 4.471 4.505 -0.034 RESID 43 (V): CA 59.164 59.164 58.724 0.440 RESID 43 (V): CB 36.059 36.059 33.593 2.466 RESID 43 (V): H 9.404 9.404 9.170 0.234 RESID 44 (P): HA 5.188 5.188 4.609 0.579 RESID 44 (P): C 176.234 176.234 175.678 0.556 RESID 44 (P): CA 61.310 61.310 62.608 -1.298 RESID 44 (P): CB 32.386 32.386 31.496 0.890 RESID 45 (F): N 119.984 119.984 125.262 -5.278 RESID 45 (F): HA 4.597 4.597 4.559 0.038 RESID 45 (F): H 8.904 8.904 8.996 -0.092 RESID 46 (A): N 123.127 123.127 125.932 -2.805 RESID 46 (A): HA 4.457 4.457 4.459 -0.002 RESID 46 (A): C 178.306 178.306 178.254 0.052 RESID 46 (A): CA 52.310 52.310 50.879 1.431 RESID 46 (A): CB 19.768 19.768 20.376 -0.608 RESID 46 (A): H 8.698 8.698 8.309 0.389 RESID 47 (D): N 119.553 119.553 120.386 -0.833 RESID 47 (D): HA 4.317 4.317 4.342 -0.025 RESID 47 (D): C 175.925 175.925 177.051 -1.126 RESID 47 (D): CA 56.533 56.533 56.554 -0.021 RESID 47 (D): CB 40.999 40.999 40.983 0.016 RESID 47 (D): H 8.581 8.581 8.497 0.084 RESID 48 (D): N 115.591 115.591 118.231 -2.640 RESID 48 (D): HA 4.559 4.559 4.584 -0.025 RESID 48 (D): C 175.786 175.786 175.750 0.036 RESID 48 (D): CA 53.108 53.108 54.453 -1.345 RESID 48 (D): CB 40.032 40.032 41.188 -1.156 RESID 48 (D): H 8.267 8.267 8.513 -0.246 RESID 49 (A): N 122.557 122.557 121.192 1.365 RESID 49 (A): HA 4.372 4.372 4.686 -0.314 RESID 49 (A): C 177.382 177.382 174.865 2.517 RESID 49 (A): CA 52.025 52.025 51.288 0.737 RESID 49 (A): CB 20.826 20.826 21.698 -0.872 RESID 49 (A): H 7.406 7.406 7.626 -0.220 RESID 50 (E): N 120.785 120.785 117.562 3.223 RESID 50 (E): HA 4.223 4.223 4.381 -0.158 RESID 50 (E): C 175.524 175.524 175.073 0.451 RESID 50 (E): CA 55.425 55.425 54.535 0.890 RESID 50 (E): CB 30.153 30.153 31.597 -1.444 RESID 50 (E): H 8.220 8.220 8.188 0.032 RESID 51 (I): N 127.057 127.057 122.771 4.286 RESID 51 (I): HA 3.512 3.512 3.227 0.285 RESID 51 (I): CA 57.945 57.945 58.729 -0.784 RESID 51 (I): CB 37.480 37.480 35.568 1.912 RESID 51 (I): H 8.182 8.182 8.278 -0.096 RESID 52 (P): HA 4.714 4.714 4.567 0.147 RESID 52 (P): C 177.921 177.921 178.570 -0.649 RESID 52 (P): CA 62.258 62.258 62.555 -0.297 RESID 52 (P): CB 32.985 32.985 32.824 0.161 RESID 53 (G): N 107.334 107.334 107.765 -0.431 RESID 53 (G): C 174.372 174.372 174.296 0.076 RESID 53 (G): CA 46.713 46.713 47.047 -0.334 RESID 53 (G): H 8.894 8.894 8.900 -0.006 RESID 54 (T): N 110.577 110.577 109.589 0.988 RESID 54 (T): HA 5.668 5.668 5.017 0.651 RESID 54 (T): C 172.778 172.778 173.140 -0.362 RESID 54 (T): CA 59.297 59.297 60.742 -1.445 RESID 54 (T): CB 72.778 72.778 71.692 1.086 RESID 54 (T): H 7.669 7.669 7.653 0.016 RESID 55 (W): N 120.997 120.997 122.453 -1.456 RESID 55 (W): HA 4.450 4.450 4.805 -0.355 RESID 55 (W): C 174.283 174.283 173.645 0.638 RESID 55 (W): CA 56.208 56.208 56.759 -0.551 RESID 55 (W): CB 31.498 31.498 32.449 -0.951 RESID 55 (W): H 8.175 8.175 9.011 -0.836 RESID 56 (L): N 130.472 130.472 124.627 5.845 RESID 56 (L): HA 4.187 4.187 4.106 0.081 RESID 56 (L): C 175.164 175.164 175.867 -0.703 RESID 56 (L): CA 54.689 54.689 55.468 -0.779 RESID 56 (L): CB 39.940 39.940 41.961 -2.021 RESID 56 (L): H 7.372 7.372 7.841 -0.469 RESID 57 (C): N 125.569 125.569 123.407 2.162 RESID 57 (C): HA 4.304 4.304 4.626 -0.322 RESID 57 (C): CA 59.968 59.968 57.661 2.307 RESID 57 (C): CB 29.133 29.133 30.064 -0.931 RESID 57 (C): H 8.121 8.121 8.812 -0.691 RESID 58 (R): HA 3.998 3.998 3.878 0.120 RESID 58 (R): C 175.571 175.571 176.324 -0.753 RESID 58 (R): CA 58.250 58.250 58.614 -0.364 RESID 58 (R): CB 29.992 29.992 29.521 0.471 RESID 59 (N): N 114.999 114.999 116.414 -1.415 RESID 59 (N): HA 4.624 4.624 4.478 0.146 RESID 59 (N): C 175.929 175.929 176.190 -0.261 RESID 59 (N): CA 52.391 52.391 53.293 -0.902 RESID 59 (N): CB 37.672 37.672 38.392 -0.720 RESID 59 (N): H 6.928 6.928 6.943 -0.015 RESID 60 (G): N 107.329 107.329 106.255 1.074 RESID 60 (G): C 173.345 173.345 173.490 -0.145 RESID 60 (G): CA 45.277 45.277 45.143 0.134 RESID 60 (G): H 8.230 8.230 7.839 0.391 RESID 61 (M): N 118.228 118.228 119.172 -0.944 RESID 61 (M): HA 4.548 4.548 4.683 -0.135 RESID 61 (M): C 174.356 174.356 174.722 -0.366 RESID 61 (M): CA 54.209 54.209 52.967 1.242 RESID 61 (M): CB 35.036 35.036 35.221 -0.185 RESID 61 (M): H 7.399 7.399 7.509 -0.110 RESID 62 (E): N 121.898 121.898 123.526 -1.628 RESID 62 (E): HA 4.511 4.511 4.188 0.323 RESID 62 (E): CA 56.573 56.573 56.714 -0.141 RESID 62 (E): CB 30.516 30.516 29.748 0.768 RESID 62 (E): H 8.736 8.736 8.789 -0.052 RESID 63 (G): N 116.874 116.874 114.406 2.468 RESID 63 (G): C 172.166 172.166 173.584 -1.418 RESID 63 (G): CA 44.281 44.281 44.483 -0.202 RESID 63 (G): H 9.780 9.780 8.664 1.116 RESID 64 (T): N 116.937 116.937 119.073 -2.136 RESID 64 (T): HA 5.059 5.059 4.816 0.243 RESID 64 (T): C 174.688 174.688 174.015 0.673 RESID 64 (T): CA 61.917 61.917 62.350 -0.433 RESID 64 (T): CB 70.939 70.939 71.645 -0.706 RESID 64 (T): H 8.816 8.816 8.856 -0.040 RESID 65 (L): N 129.791 129.791 130.749 -0.958 RESID 65 (L): HA 3.785 3.785 4.074 -0.289 RESID 65 (L): C 176.585 176.585 176.071 0.514 RESID 65 (L): CA 56.115 56.115 55.697 0.418 RESID 65 (L): CB 43.242 43.242 42.404 0.838 RESID 65 (L): H 8.185 8.185 8.505 -0.320 RESID 66 (I): N 127.678 127.678 121.704 5.974 RESID 66 (I): HA 4.128 4.128 4.542 -0.414 RESID 66 (I): C 175.698 175.698 174.785 0.913 RESID 66 (I): CA 60.945 60.945 57.907 3.038 RESID 66 (I): CB 38.591 38.591 41.220 -2.629 RESID 66 (I): H 8.712 8.712 7.772 0.940 RESID 67 (E): N 126.146 126.146 122.461 3.685 RESID 67 (E): HA 4.309 4.309 4.431 -0.122 RESID 67 (E): C 176.557 176.557 177.355 -0.798 RESID 67 (E): CA 56.551 56.551 56.589 -0.038 RESID 67 (E): CB 31.051 31.051 29.993 1.058 RESID 67 (E): H 8.389 8.389 8.533 -0.144 RESID 68 (G): N 109.660 109.660 111.929 -2.269 RESID 68 (G): C 173.461 173.461 174.220 -0.759 RESID 68 (G): CA 45.184 45.184 45.877 -0.693 RESID 68 (G): H 8.336 8.336 8.914 -0.578 RESID 69 (D): N 120.238 120.238 117.350 2.888 RESID 69 (D): HA 4.626 4.626 4.809 -0.183 RESID 69 (D): C 175.943 175.943 174.844 1.099 RESID 69 (D): CA 54.172 54.172 54.253 -0.081 RESID 69 (D): CB 41.340 41.340 41.058 0.282 RESID 69 (D): H 8.230 8.230 8.115 0.115 RESID 70 (L): N 123.251 123.251 121.464 1.787 RESID 70 (L): HA 4.617 4.617 4.840 -0.223 RESID 70 (L): CA 52.960 52.960 52.086 0.874 RESID 70 (L): CB 42.082 42.082 42.809 -0.727 RESID 70 (L): H 8.119 8.119 7.765 0.354 RESID 71 (P): C 176.637 176.637 176.221 0.416 RESID 71 (P): CA 62.920 62.920 62.504 0.416 RESID 71 (P): CB 32.045 32.045 30.175 1.870 RESID 72 (E): N 121.854 121.854 117.550 4.304 RESID 72 (E): HA 4.536 4.536 4.180 0.356 RESID 72 (E): CA 54.700 54.700 56.504 -1.804 RESID 72 (E): CB 29.932 29.932 28.053 1.879 RESID 72 (E): H 8.292 8.292 7.869 0.423 RESID 73 (P): HA 4.432 4.432 4.483 -0.051 RESID 73 (P): C 177.042 177.042 176.451 0.591 RESID 73 (P): CA 63.552 63.552 63.049 0.503 RESID 73 (P): CB 32.034 32.034 32.354 -0.320 RESID 74 (K): N 120.562 120.562 118.275 2.287 RESID 74 (K): HA 4.284 4.284 3.865 0.419 RESID 74 (K): C 176.581 176.581 176.367 0.214 RESID 74 (K): CA 56.258 56.258 57.281 -1.023 RESID 74 (K): CB 32.876 32.876 31.822 1.054 RESID 74 (K): H 8.336 8.336 8.275 0.061 RESID 75 (K): N 122.512 122.512 122.637 -0.125 RESID 75 (K): HA 4.358 4.358 4.248 0.110 RESID 75 (K): CA 56.163 56.163 56.013 0.150 RESID 75 (K): CB 33.111 33.111 30.429 2.682 RESID 75 (K): H 8.208 8.208 8.420 -0.212 RESID 76 (V): N 121.638 121.638 117.607 4.031 RESID 76 (V): HA 4.116 4.116 3.742 0.374 RESID 76 (V): C 175.802 175.802 174.540 1.262 RESID 76 (V): CA 62.002 62.002 63.565 -1.563 RESID 76 (V): CB 33.053 33.053 29.700 3.353 RESID 76 (V): H 8.076 8.076 8.261 -0.185 RESID 77 (K): N 127.091 127.091 119.104 7.987 RESID 77 (K): HA 4.639 4.639 4.776 -0.137 RESID 77 (K): CA 53.971 53.971 53.176 0.795 RESID 77 (K): CB 32.666 32.666 35.235 -2.569 RESID 77 (K): H 8.383 8.383 7.345 1.038 RESID 79 (P): C 176.060 176.060 176.064 -0.004 RESID 79 (P): CA 63.267 63.267 62.906 0.361 RESID 79 (P): CB 31.907 31.907 32.482 -0.575 N HA C CA CB H RESID 3 (A): 0.468 -0.156 ----- 1.681 -1.276 0.163 RESID 4 (D): 0.170 0.115 0.992 -0.006 -0.314 -0.372 RESID 5 (R): 1.589 0.110 0.179 0.487 0.004 -0.266 RESID 6 (V): 0.983 -0.326 0.678 2.298 0.491 0.181 RESID 7 (L): 3.669 0.433 1.825 -0.274 2.408 -0.558 RESID 8 (R): 3.319 -0.252 2.178 1.002 -2.357 0.655 RESID 9 (G): 1.477 ----- 0.817 -0.298 ----- -0.394 RESID 10 (S): 1.154 -0.146 -0.110 0.607 0.154 0.378 RESID 11 (R): 2.056 0.247 2.065 -0.580 1.325 -0.235 RESID 12 (L): 2.754 -0.246 -0.419 0.390 -1.632 0.512 RESID 13 (G): -6.458 ----- -0.154 -0.870 ----- -0.854 RESID 14 (A): -0.094 -0.367 0.064 1.006 -0.413 0.243 RESID 15 (V): 1.336 0.291 0.894 -0.666 0.919 -0.401 RESID 16 (S): -1.173 -0.454 0.818 0.327 -0.847 -0.261 RESID 17 (Y): -0.419 -0.152 ----- ----- ----- 0.276 RESID 18 (E): 1.170 0.205 0.794 -0.872 1.398 -0.790 RESID 19 (T): 1.803 0.743 0.580 -0.727 2.424 0.546 RESID 20 (D): 1.801 0.209 -0.812 -0.446 -0.831 -0.130 RESID 21 (R): -0.625 0.102 -0.406 0.319 0.362 -0.269 RESID 22 (N): 0.130 0.363 ----- -0.189 -0.487 0.243 RESID 24 (D): 1.201 -0.269 1.587 0.962 -2.686 0.497 RESID 25 (L): -0.675 -0.490 1.293 0.240 0.289 -0.517 RESID 26 (A): -0.943 -0.143 ----- 0.133 -3.082 -0.269 RESID 27 (P): ----- 1.873 1.533 0.325 1.482 ----- RESID 28 (R): -0.093 -0.406 1.080 1.625 -2.050 1.034 RESID 29 (Q): 0.522 -0.280 -0.396 -0.350 -0.199 -0.284 RESID 30 (I): -3.242 0.125 -0.858 -1.241 1.653 -0.367 RESID 31 (A): -0.241 -0.139 -1.074 -0.334 1.800 -0.175 RESID 32 (R): 1.689 -0.128 -1.560 -0.373 -0.382 -0.317 RESID 33 (Y): 0.742 -0.232 ----- ----- ----- -0.559 RESID 34 (R): -2.256 0.623 ----- -0.563 0.660 -0.285 RESID 35 (T): 0.406 0.439 ----- 0.928 0.426 0.618 RESID 36 (D): 0.752 -0.089 -0.493 1.374 0.119 0.635 RESID 37 (N): -2.565 -0.039 0.007 -0.238 -0.960 0.068 RESID 38 (G): 0.115 ----- 0.171 -0.219 ----- 0.626 RESID 39 (E): -1.020 -0.048 -1.685 1.347 1.219 -0.794 RESID 40 (E): -6.059 0.263 0.424 -1.159 1.496 -0.677 RESID 41 (F): -3.692 -0.129 ----- ----- ----- 0.007 RESID 42 (E): 1.473 -0.129 0.385 -0.373 0.129 -0.125 RESID 43 (V): 3.080 -0.034 ----- 0.440 2.466 0.234 RESID 44 (P): ----- 0.579 0.556 -1.298 0.890 ----- RESID 45 (F): -5.278 0.038 ----- ----- ----- -0.092 RESID 46 (A): -2.805 -0.002 0.052 1.431 -0.608 0.389 RESID 47 (D): -0.833 -0.025 -1.126 -0.021 0.016 0.084 RESID 48 (D): -2.640 -0.025 0.036 -1.345 -1.156 -0.246 RESID 49 (A): 1.365 -0.314 2.517 0.737 -0.872 -0.220 RESID 50 (E): 3.223 -0.158 0.451 0.890 -1.444 0.032 RESID 51 (I): 4.286 0.285 ----- -0.784 1.912 -0.096 RESID 52 (P): ----- 0.147 -0.649 -0.297 0.161 ----- RESID 53 (G): -0.431 ----- 0.076 -0.334 ----- -0.006 RESID 54 (T): 0.988 0.651 -0.362 -1.445 1.086 0.016 RESID 55 (W): -1.456 -0.355 0.638 -0.551 -0.951 -0.836 RESID 56 (L): 5.845 0.081 -0.703 -0.779 -2.021 -0.469 RESID 57 (C): 2.162 -0.322 ----- 2.307 -0.931 -0.691 RESID 58 (R): ----- 0.120 -0.753 -0.364 0.471 ----- RESID 59 (N): -1.415 0.146 -0.261 -0.902 -0.720 -0.015 RESID 60 (G): 1.074 ----- -0.145 0.134 ----- 0.391 RESID 61 (M): -0.944 -0.135 -0.366 1.242 -0.185 -0.110 RESID 62 (E): -1.628 0.323 ----- -0.141 0.768 -0.052 RESID 63 (G): 2.468 ----- -1.418 -0.202 ----- 1.116 RESID 64 (T): -2.136 0.243 0.673 -0.433 -0.706 -0.040 RESID 65 (L): -0.958 -0.289 0.514 0.418 0.838 -0.320 RESID 66 (I): 5.974 -0.414 0.913 3.038 -2.629 0.940 RESID 67 (E): 3.685 -0.122 -0.798 -0.038 1.058 -0.144 RESID 68 (G): -2.269 ----- -0.759 -0.693 ----- -0.578 RESID 69 (D): 2.888 -0.183 1.099 -0.081 0.282 0.115 RESID 70 (L): 1.787 -0.223 ----- 0.874 -0.727 0.354 RESID 71 (P): ----- ----- 0.416 0.416 1.870 ----- RESID 72 (E): 4.304 0.356 ----- -1.804 1.879 0.423 RESID 73 (P): ----- -0.051 0.591 0.503 -0.320 ----- RESID 74 (K): 2.287 0.419 0.214 -1.023 1.054 0.061 RESID 75 (K): -0.125 0.110 ----- 0.150 2.682 -0.212 RESID 76 (V): 4.031 0.374 1.262 -1.563 3.353 -0.185 RESID 77 (K): 7.987 -0.137 ----- 0.795 -2.569 1.038 RESID 79 (P): ----- ----- -0.004 0.361 -0.575 ----- DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 68 Average Difference: -0.526 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 66 Average Difference: -0.040 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 59 Average Difference: -0.248 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 72 Average Difference: -0.074 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 64 Average Difference: -0.088 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 68 Average Difference: 0.020 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.645 0.695 RESID 2 (M): CA 56.327 56.327 55.221 1.106 RESID 3 (A): N 124.076 124.076 123.348 0.728 RESID 3 (A): HA 4.281 4.281 4.333 -0.052 RESID 3 (A): CA 53.025 53.025 52.654 0.372 RESID 3 (A): CB 19.086 19.086 19.069 0.017 RESID 3 (A): H 8.326 8.326 8.418 -0.092 RESID 4 (D): N 118.673 118.673 119.221 -0.548 RESID 4 (D): HA 4.549 4.549 4.625 -0.076 RESID 4 (D): C 176.499 176.499 176.293 0.206 RESID 4 (D): CA 54.797 54.797 52.806 1.991 RESID 4 (D): CB 41.188 41.188 41.787 -0.599 RESID 4 (D): H 8.049 8.049 7.807 0.242 RESID 5 (R): N 120.383 120.383 120.245 0.138 RESID 5 (R): HA 4.308 4.308 4.108 0.200 RESID 5 (R): C 176.469 176.469 175.855 0.614 RESID 5 (R): CA 56.584 56.584 56.828 -0.244 RESID 5 (R): CB 30.752 30.752 29.184 1.568 RESID 5 (R): H 8.058 8.058 8.609 -0.551 RESID 6 (V): N 120.669 120.669 120.325 0.344 RESID 6 (V): HA 4.059 4.059 4.049 0.010 RESID 6 (V): C 176.285 176.285 176.521 -0.236 RESID 6 (V): CA 62.747 62.747 61.812 0.935 RESID 6 (V): CB 32.600 32.600 32.935 -0.335 RESID 6 (V): H 8.020 8.020 8.171 -0.151 RESID 7 (L): N 125.547 125.547 118.519 7.028 RESID 7 (L): HA 4.362 4.362 4.080 0.282 RESID 7 (L): C 177.360 177.360 176.315 1.045 RESID 7 (L): CA 55.196 55.196 55.300 -0.104 RESID 7 (L): CB 42.304 42.304 40.350 1.954 RESID 7 (L): H 8.235 8.235 8.373 -0.138 RESID 8 (R): N 121.734 121.734 121.233 0.501 RESID 8 (R): HA 4.345 4.345 4.447 -0.102 RESID 8 (R): C 177.802 177.802 175.720 2.082 RESID 8 (R): CA 56.374 56.374 55.693 0.681 RESID 8 (R): CB 30.841 30.841 31.314 -0.473 RESID 8 (R): H 8.280 8.280 7.578 0.702 RESID 9 (G): N 109.647 109.647 113.160 -3.513 RESID 9 (G): C 174.225 174.225 174.934 -0.709 RESID 9 (G): CA 45.347 45.347 45.263 0.084 RESID 9 (G): H 8.354 8.354 8.886 -0.532 RESID 10 (S): N 115.620 115.620 115.699 -0.079 RESID 10 (S): HA 4.475 4.475 4.283 0.192 RESID 10 (S): C 174.691 174.691 175.260 -0.569 RESID 10 (S): CA 58.446 58.446 59.908 -1.462 RESID 10 (S): CB 64.049 64.049 63.254 0.795 RESID 10 (S): H 8.185 8.185 8.089 0.096 RESID 11 (R): N 122.715 122.715 119.783 2.932 RESID 11 (R): HA 4.383 4.383 4.389 -0.006 RESID 11 (R): C 176.278 176.278 175.861 0.417 RESID 11 (R): CA 56.181 56.181 57.251 -1.070 RESID 11 (R): CB 30.590 30.590 30.965 -0.375 RESID 11 (R): H 8.386 8.386 7.991 0.395 RESID 12 (L): N 122.775 122.775 119.158 3.617 RESID 12 (L): HA 4.371 4.371 4.574 -0.203 RESID 12 (L): C 176.823 176.823 177.550 -0.727 RESID 12 (L): CA 55.429 55.429 54.490 0.939 RESID 12 (L): CB 42.347 42.347 42.529 -0.182 RESID 12 (L): H 8.217 8.217 8.099 0.118 RESID 13 (G): N 109.772 109.772 109.942 -0.170 RESID 13 (G): C 173.740 173.740 175.281 -1.541 RESID 13 (G): CA 45.250 45.250 46.339 -1.089 RESID 13 (G): H 8.338 8.338 8.367 -0.029 RESID 14 (A): N 123.692 123.692 126.975 -3.283 RESID 14 (A): HA 4.376 4.376 4.534 -0.158 RESID 14 (A): C 177.684 177.684 177.120 0.564 RESID 14 (A): CA 52.454 52.454 51.427 1.027 RESID 14 (A): CB 19.439 19.439 18.390 1.048 RESID 14 (A): H 8.047 8.047 7.848 0.199 RESID 15 (V): N 118.835 118.835 119.992 -1.157 RESID 15 (V): HA 4.138 4.138 4.199 -0.061 RESID 15 (V): C 175.925 175.925 176.521 -0.596 RESID 15 (V): CA 62.021 62.021 62.185 -0.164 RESID 15 (V): CB 33.019 33.019 32.564 0.455 RESID 15 (V): H 8.042 8.042 7.491 0.551 RESID 16 (S): N 118.794 118.794 122.969 -4.175 RESID 16 (S): HA 4.475 4.475 4.733 -0.258 RESID 16 (S): C 174.069 174.069 174.350 -0.281 RESID 16 (S): CA 57.828 57.828 57.682 0.146 RESID 16 (S): CB 64.013 64.013 62.257 1.756 RESID 16 (S): H 8.219 8.219 8.940 -0.721 RESID 17 (Y): N 122.260 122.260 118.720 3.540 RESID 17 (Y): HA 4.652 4.652 4.790 -0.138 RESID 17 (Y): H 8.199 8.199 7.894 0.305 RESID 18 (E): N 121.782 121.782 120.977 0.805 RESID 18 (E): HA 4.327 4.327 3.770 0.557 RESID 18 (E): C 176.661 176.661 175.278 1.383 RESID 18 (E): CA 56.717 56.717 57.200 -0.484 RESID 18 (E): CB 30.423 30.423 28.597 1.826 RESID 18 (E): H 8.383 8.383 8.677 -0.294 RESID 19 (T): N 114.132 114.132 108.382 5.750 RESID 19 (T): HA 4.325 4.325 3.352 0.973 RESID 19 (T): C 174.397 174.397 173.823 0.574 RESID 19 (T): CA 62.085 62.085 63.033 -0.948 RESID 19 (T): CB 69.671 69.671 67.788 1.883 RESID 19 (T): H 8.079 8.079 7.179 0.900 RESID 20 (D): N 122.401 122.401 120.739 1.662 RESID 20 (D): HA 4.628 4.628 4.910 -0.282 RESID 20 (D): C 176.376 176.376 174.540 1.836 RESID 20 (D): CA 54.433 54.433 53.060 1.373 RESID 20 (D): CB 41.196 41.196 43.702 -2.506 RESID 20 (D): H 8.321 8.321 7.618 0.703 RESID 21 (R): N 121.010 121.010 121.085 -0.075 RESID 21 (R): HA 4.299 4.299 4.748 -0.449 RESID 21 (R): C 176.202 176.202 174.969 1.233 RESID 21 (R): CA 56.330 56.330 55.560 0.770 RESID 21 (R): CB 30.620 30.620 31.803 -1.183 RESID 21 (R): H 8.189 8.189 8.424 -0.235 RESID 22 (N): N 118.684 118.684 122.122 -3.438 RESID 22 (N): HA 4.665 4.665 4.896 -0.231 RESID 22 (N): CA 53.427 53.427 53.258 0.169 RESID 22 (N): CB 38.740 38.740 39.764 -1.024 RESID 22 (N): H 8.373 8.373 8.676 -0.303 RESID 24 (D): N 120.787 120.787 120.865 -0.078 RESID 24 (D): HA 4.579 4.579 4.658 -0.079 RESID 24 (D): C 176.115 176.115 176.154 -0.039 RESID 24 (D): CA 54.648 54.648 55.020 -0.372 RESID 24 (D): CB 41.104 41.104 42.142 -1.038 RESID 24 (D): H 8.309 8.309 8.146 0.163 RESID 25 (L): N 121.597 121.597 120.789 0.808 RESID 25 (L): HA 4.347 4.347 4.642 -0.295 RESID 25 (L): C 176.751 176.751 175.769 0.982 RESID 25 (L): CA 54.849 54.849 54.265 0.584 RESID 25 (L): CB 42.389 42.389 44.398 -2.009 RESID 25 (L): H 8.070 8.070 8.267 -0.197 RESID 26 (A): N 125.667 125.667 123.051 2.616 RESID 26 (A): HA 4.580 4.580 4.123 0.457 RESID 26 (A): CA 50.520 50.520 51.351 -0.831 RESID 26 (A): CB 18.271 18.271 17.946 0.325 RESID 26 (A): H 8.084 8.084 8.375 -0.291 RESID 27 (P): HA 4.445 4.445 4.480 -0.035 RESID 27 (P): C 176.611 176.611 175.509 1.102 RESID 27 (P): CA 63.123 63.123 63.074 0.049 RESID 27 (P): CB 32.032 32.032 31.352 0.680 RESID 28 (R): N 120.415 120.415 120.871 -0.456 RESID 28 (R): HA 4.590 4.590 4.972 -0.382 RESID 28 (R): C 176.078 176.078 174.483 1.595 RESID 28 (R): CA 55.478 55.478 54.543 0.935 RESID 28 (R): CB 32.064 32.064 33.354 -1.290 RESID 28 (R): H 8.304 8.304 7.824 0.480 RESID 29 (Q): N 119.910 119.910 121.043 -1.133 RESID 29 (Q): HA 4.607 4.607 4.685 -0.078 RESID 29 (Q): C 174.364 174.364 174.956 -0.592 RESID 29 (Q): CA 54.864 54.864 54.727 0.137 RESID 29 (Q): CB 31.310 31.310 31.027 0.283 RESID 29 (Q): H 8.740 8.740 9.139 -0.399 RESID 30 (I): N 122.866 122.866 126.752 -3.886 RESID 30 (I): HA 4.607 4.607 4.503 0.104 RESID 30 (I): C 175.085 175.085 174.898 0.187 RESID 30 (I): CA 59.582 59.582 60.431 -0.849 RESID 30 (I): CB 38.900 38.900 37.244 1.656 RESID 30 (I): H 8.423 8.423 8.952 -0.529 RESID 31 (A): N 131.578 131.578 130.288 1.290 RESID 31 (A): HA 4.580 4.580 4.762 -0.182 RESID 31 (A): C 174.794 174.794 176.179 -1.385 RESID 31 (A): CA 50.483 50.483 50.416 0.067 RESID 31 (A): CB 23.290 23.290 21.287 2.003 RESID 31 (A): H 8.805 8.805 8.810 -0.005 RESID 32 (R): N 120.518 120.518 121.311 -0.793 RESID 32 (R): HA 5.457 5.457 5.485 -0.028 RESID 32 (R): C 173.912 173.912 175.830 -1.918 RESID 32 (R): CA 54.364 54.364 55.059 -0.695 RESID 32 (R): CB 33.477 33.477 32.734 0.743 RESID 32 (R): H 8.285 8.285 8.705 -0.420 RESID 33 (Y): N 120.036 120.036 119.228 0.808 RESID 33 (Y): HA 5.015 5.015 5.210 -0.195 RESID 33 (Y): H 8.908 8.908 9.438 -0.530 RESID 34 (R): N 121.138 121.138 123.900 -2.762 RESID 34 (R): HA 5.830 5.830 5.174 0.656 RESID 34 (R): CA 54.008 54.008 54.653 -0.645 RESID 34 (R): CB 34.196 34.196 33.498 0.698 RESID 34 (R): H 8.932 8.932 9.206 -0.274 RESID 35 (T): N 119.525 119.525 120.111 -0.586 RESID 35 (T): HA 5.060 5.060 4.548 0.512 RESID 35 (T): CA 61.364 61.364 61.349 0.014 RESID 35 (T): CB 70.537 70.537 69.836 0.701 RESID 35 (T): H 9.579 9.579 8.927 0.652 RESID 36 (D): N 120.847 120.847 118.812 2.035 RESID 36 (D): HA 4.492 4.492 4.599 -0.107 RESID 36 (D): C 176.203 176.203 176.587 -0.384 RESID 36 (D): CA 57.693 57.693 56.125 1.568 RESID 36 (D): CB 40.824 40.824 40.849 -0.025 RESID 36 (D): H 9.591 9.591 8.685 0.906 RESID 37 (N): N 114.763 114.763 117.331 -2.568 RESID 37 (N): HA 4.717 4.717 4.821 -0.104 RESID 37 (N): C 176.169 176.169 176.108 0.061 RESID 37 (N): CA 52.621 52.621 52.064 0.557 RESID 37 (N): CB 37.567 37.567 38.884 -1.317 RESID 37 (N): H 7.840 7.840 7.598 0.242 RESID 38 (G): N 108.761 108.761 108.623 0.138 RESID 38 (G): C 174.400 174.400 174.610 -0.210 RESID 38 (G): CA 45.100 45.100 45.581 -0.481 RESID 38 (G): H 8.529 8.529 7.744 0.785 RESID 39 (E): N 120.688 120.688 121.996 -1.308 RESID 39 (E): HA 4.123 4.123 4.281 -0.158 RESID 39 (E): C 174.240 174.240 175.805 -1.565 RESID 39 (E): CA 57.736 57.736 55.814 1.922 RESID 39 (E): CB 31.146 31.146 30.107 1.039 RESID 39 (E): H 7.169 7.169 8.032 -0.863 RESID 40 (E): N 118.428 118.428 124.799 -6.371 RESID 40 (E): HA 5.611 5.611 5.280 0.331 RESID 40 (E): C 175.971 175.971 175.467 0.504 RESID 40 (E): CA 54.260 54.260 55.473 -1.213 RESID 40 (E): CB 33.358 33.358 31.489 1.869 RESID 40 (E): H 7.904 7.904 8.575 -0.671 RESID 41 (F): N 119.780 119.780 123.330 -3.550 RESID 41 (F): HA 4.748 4.748 4.865 -0.117 RESID 41 (F): H 9.195 9.195 9.197 -0.002 RESID 42 (E): N 121.875 121.875 120.701 1.174 RESID 42 (E): HA 5.099 5.099 5.044 0.055 RESID 42 (E): C 176.519 176.519 175.704 0.815 RESID 42 (E): CA 55.311 55.311 55.608 -0.297 RESID 42 (E): CB 31.526 31.526 30.988 0.538 RESID 42 (E): H 8.750 8.750 8.717 0.033 RESID 43 (V): N 127.451 127.451 125.277 2.174 RESID 43 (V): HA 4.471 4.471 4.490 -0.019 RESID 43 (V): CA 59.164 59.164 58.361 0.803 RESID 43 (V): CB 36.059 36.059 33.259 2.800 RESID 43 (V): H 9.404 9.404 9.220 0.184 RESID 44 (P): HA 5.188 5.188 4.608 0.580 RESID 44 (P): C 176.234 176.234 175.541 0.693 RESID 44 (P): CA 61.310 61.310 62.735 -1.425 RESID 44 (P): CB 32.386 32.386 31.603 0.783 RESID 45 (F): N 119.984 119.984 124.386 -4.402 RESID 45 (F): HA 4.597 4.597 4.626 -0.029 RESID 45 (F): H 8.904 8.904 8.902 0.002 RESID 46 (A): N 123.127 123.127 125.812 -2.685 RESID 46 (A): HA 4.457 4.457 4.384 0.073 RESID 46 (A): C 178.306 178.306 178.111 0.195 RESID 46 (A): CA 52.310 52.310 51.087 1.223 RESID 46 (A): CB 19.768 19.768 20.465 -0.697 RESID 46 (A): H 8.698 8.698 8.390 0.308 RESID 47 (D): N 119.553 119.553 119.791 -0.238 RESID 47 (D): HA 4.317 4.317 4.393 -0.076 RESID 47 (D): C 175.925 175.925 177.202 -1.277 RESID 47 (D): CA 56.533 56.533 56.571 -0.037 RESID 47 (D): CB 40.999 40.999 41.010 -0.011 RESID 47 (D): H 8.581 8.581 8.487 0.094 RESID 48 (D): N 115.591 115.591 118.558 -2.967 RESID 48 (D): HA 4.559 4.559 4.604 -0.045 RESID 48 (D): C 175.786 175.786 175.518 0.268 RESID 48 (D): CA 53.108 53.108 54.750 -1.642 RESID 48 (D): CB 40.032 40.032 41.350 -1.318 RESID 48 (D): H 8.267 8.267 8.398 -0.131 RESID 49 (A): N 122.557 122.557 121.137 1.420 RESID 49 (A): HA 4.372 4.372 4.660 -0.288 RESID 49 (A): C 177.382 177.382 175.131 2.251 RESID 49 (A): CA 52.025 52.025 51.417 0.608 RESID 49 (A): CB 20.826 20.826 21.953 -1.127 RESID 49 (A): H 7.406 7.406 7.535 -0.129 RESID 50 (E): N 120.785 120.785 119.036 1.749 RESID 50 (E): HA 4.223 4.223 4.386 -0.163 RESID 50 (E): C 175.524 175.524 175.091 0.433 RESID 50 (E): CA 55.425 55.425 54.431 0.994 RESID 50 (E): CB 30.153 30.153 32.232 -2.079 RESID 50 (E): H 8.220 8.220 8.389 -0.169 RESID 51 (I): N 127.057 127.057 124.334 2.723 RESID 51 (I): HA 3.512 3.512 3.228 0.284 RESID 51 (I): CA 57.945 57.945 58.675 -0.730 RESID 51 (I): CB 37.480 37.480 35.771 1.709 RESID 51 (I): H 8.182 8.182 8.220 -0.038 RESID 52 (P): HA 4.714 4.714 4.566 0.148 RESID 52 (P): C 177.921 177.921 178.580 -0.659 RESID 52 (P): CA 62.258 62.258 62.562 -0.304 RESID 52 (P): CB 32.985 32.985 32.818 0.168 RESID 53 (G): N 107.334 107.334 107.947 -0.613 RESID 53 (G): C 174.372 174.372 174.254 0.118 RESID 53 (G): CA 46.713 46.713 47.016 -0.303 RESID 53 (G): H 8.894 8.894 8.898 -0.004 RESID 54 (T): N 110.577 110.577 108.642 1.935 RESID 54 (T): HA 5.668 5.668 5.070 0.598 RESID 54 (T): C 172.778 172.778 173.109 -0.331 RESID 54 (T): CA 59.297 59.297 60.182 -0.885 RESID 54 (T): CB 72.778 72.778 71.666 1.111 RESID 54 (T): H 7.669 7.669 7.637 0.032 RESID 55 (W): N 120.997 120.997 122.471 -1.474 RESID 55 (W): HA 4.450 4.450 4.837 -0.387 RESID 55 (W): C 174.283 174.283 173.732 0.551 RESID 55 (W): CA 56.208 56.208 56.836 -0.628 RESID 55 (W): CB 31.498 31.498 32.760 -1.262 RESID 55 (W): H 8.175 8.175 9.048 -0.873 RESID 56 (L): N 130.472 130.472 125.736 4.736 RESID 56 (L): HA 4.187 4.187 4.197 -0.010 RESID 56 (L): C 175.164 175.164 176.497 -1.333 RESID 56 (L): CA 54.689 54.689 55.531 -0.842 RESID 56 (L): CB 39.940 39.940 42.191 -2.251 RESID 56 (L): H 7.372 7.372 7.676 -0.304 RESID 57 (C): N 125.569 125.569 122.670 2.899 RESID 57 (C): HA 4.304 4.304 4.506 -0.202 RESID 57 (C): CA 59.968 59.968 57.358 2.610 RESID 57 (C): CB 29.133 29.133 30.090 -0.957 RESID 57 (C): H 8.121 8.121 8.683 -0.562 RESID 58 (R): HA 3.998 3.998 3.811 0.187 RESID 58 (R): C 175.571 175.571 176.333 -0.762 RESID 58 (R): CA 58.250 58.250 58.658 -0.408 RESID 58 (R): CB 29.992 29.992 29.606 0.386 RESID 59 (N): N 114.999 114.999 116.042 -1.043 RESID 59 (N): HA 4.624 4.624 4.541 0.083 RESID 59 (N): C 175.929 175.929 175.932 -0.003 RESID 59 (N): CA 52.391 52.391 53.157 -0.766 RESID 59 (N): CB 37.672 37.672 38.333 -0.661 RESID 59 (N): H 6.928 6.928 6.916 0.012 RESID 60 (G): N 107.329 107.329 106.252 1.077 RESID 60 (G): C 173.345 173.345 173.513 -0.168 RESID 60 (G): CA 45.277 45.277 45.098 0.179 RESID 60 (G): H 8.230 8.230 7.820 0.410 RESID 61 (M): N 118.228 118.228 119.276 -1.048 RESID 61 (M): HA 4.548 4.548 4.686 -0.138 RESID 61 (M): C 174.356 174.356 174.738 -0.382 RESID 61 (M): CA 54.209 54.209 52.992 1.217 RESID 61 (M): CB 35.036 35.036 35.137 -0.101 RESID 61 (M): H 7.399 7.399 7.527 -0.128 RESID 62 (E): N 121.898 121.898 123.634 -1.736 RESID 62 (E): HA 4.511 4.511 4.195 0.316 RESID 62 (E): CA 56.573 56.573 56.680 -0.107 RESID 62 (E): CB 30.516 30.516 29.769 0.747 RESID 62 (E): H 8.736 8.736 8.774 -0.038 RESID 63 (G): N 116.874 116.874 114.120 2.754 RESID 63 (G): C 172.166 172.166 173.379 -1.213 RESID 63 (G): CA 44.281 44.281 44.385 -0.104 RESID 63 (G): H 9.780 9.780 8.724 1.056 RESID 64 (T): N 116.937 116.937 120.054 -3.117 RESID 64 (T): HA 5.059 5.059 4.809 0.250 RESID 64 (T): C 174.688 174.688 174.234 0.454 RESID 64 (T): CA 61.917 61.917 61.966 -0.049 RESID 64 (T): CB 70.939 70.939 71.326 -0.387 RESID 64 (T): H 8.816 8.816 8.900 -0.084 RESID 65 (L): N 129.791 129.791 130.801 -1.010 RESID 65 (L): HA 3.785 3.785 4.056 -0.271 RESID 65 (L): C 176.585 176.585 175.938 0.647 RESID 65 (L): CA 56.115 56.115 55.442 0.673 RESID 65 (L): CB 43.242 43.242 42.183 1.059 RESID 65 (L): H 8.185 8.185 8.554 -0.369 RESID 66 (I): N 127.678 127.678 123.617 4.061 RESID 66 (I): HA 4.128 4.128 4.613 -0.485 RESID 66 (I): C 175.698 175.698 174.393 1.305 RESID 66 (I): CA 60.945 60.945 58.745 2.200 RESID 66 (I): CB 38.591 38.591 41.097 -2.506 RESID 66 (I): H 8.712 8.712 8.132 0.580 RESID 67 (E): N 126.146 126.146 122.078 4.068 RESID 67 (E): HA 4.309 4.309 4.491 -0.182 RESID 67 (E): C 176.557 176.557 176.345 0.212 RESID 67 (E): CA 56.551 56.551 56.291 0.260 RESID 67 (E): CB 31.051 31.051 30.839 0.212 RESID 67 (E): H 8.389 8.389 8.523 -0.134 RESID 68 (G): N 109.660 109.660 112.565 -2.905 RESID 68 (G): C 173.461 173.461 173.507 -0.046 RESID 68 (G): CA 45.184 45.184 45.197 -0.013 RESID 68 (G): H 8.336 8.336 8.811 -0.475 RESID 69 (D): N 120.238 120.238 119.910 0.328 RESID 69 (D): HA 4.626 4.626 4.985 -0.359 RESID 69 (D): C 175.943 175.943 174.539 1.404 RESID 69 (D): CA 54.172 54.172 53.690 0.482 RESID 69 (D): CB 41.340 41.340 44.141 -2.801 RESID 69 (D): H 8.230 8.230 7.920 0.310 RESID 70 (L): N 123.251 123.251 122.182 1.069 RESID 70 (L): HA 4.617 4.617 4.616 0.001 RESID 70 (L): CA 52.960 52.960 52.297 0.662 RESID 70 (L): CB 42.082 42.082 42.053 0.028 RESID 70 (L): H 8.119 8.119 8.486 -0.367 RESID 71 (P): C 176.637 176.637 176.624 0.013 RESID 71 (P): CA 62.920 62.920 64.658 -1.738 RESID 71 (P): CB 32.045 32.045 32.480 -0.435 RESID 72 (E): N 121.854 121.854 117.741 4.113 RESID 72 (E): HA 4.536 4.536 4.625 -0.089 RESID 72 (E): CA 54.700 54.700 53.810 0.889 RESID 72 (E): CB 29.932 29.932 29.747 0.184 RESID 72 (E): H 8.292 8.292 8.096 0.196 RESID 73 (P): HA 4.432 4.432 4.358 0.074 RESID 73 (P): C 177.042 177.042 176.843 0.199 RESID 73 (P): CA 63.552 63.552 62.691 0.861 RESID 73 (P): CB 32.034 32.034 32.529 -0.495 RESID 74 (K): N 120.562 120.562 123.283 -2.721 RESID 74 (K): HA 4.284 4.284 3.878 0.406 RESID 74 (K): C 176.581 176.581 176.651 -0.070 RESID 74 (K): CA 56.258 56.258 57.692 -1.434 RESID 74 (K): CB 32.876 32.876 32.487 0.389 RESID 74 (K): H 8.336 8.336 8.515 -0.179 RESID 75 (K): N 122.512 122.512 121.943 0.569 RESID 75 (K): HA 4.358 4.358 4.233 0.125 RESID 75 (K): CA 56.163 56.163 56.646 -0.483 RESID 75 (K): CB 33.111 33.111 31.041 2.070 RESID 75 (K): H 8.208 8.208 8.263 -0.055 RESID 76 (V): N 121.638 121.638 117.585 4.053 RESID 76 (V): HA 4.116 4.116 4.551 -0.435 RESID 76 (V): C 175.802 175.802 173.956 1.846 RESID 76 (V): CA 62.002 62.002 60.121 1.881 RESID 76 (V): CB 33.053 33.053 34.338 -1.285 RESID 76 (V): H 8.076 8.076 7.931 0.145 RESID 77 (K): N 127.091 127.091 121.111 5.980 RESID 77 (K): HA 4.639 4.639 4.732 -0.093 RESID 77 (K): CA 53.971 53.971 53.421 0.550 RESID 77 (K): CB 32.666 32.666 34.478 -1.812 RESID 77 (K): H 8.383 8.383 8.307 0.076 RESID 79 (P): C 176.060 176.060 176.585 -0.525 RESID 79 (P): CA 63.267 63.267 63.162 0.105 RESID 79 (P): CB 31.907 31.907 32.412 -0.505 N HA C CA CB H RESID 3 (A): 0.728 -0.052 ----- 0.372 0.017 -0.092 RESID 4 (D): -0.548 -0.076 0.206 1.991 -0.599 0.242 RESID 5 (R): 0.138 0.200 0.614 -0.244 1.568 -0.551 RESID 6 (V): 0.344 0.010 -0.236 0.935 -0.335 -0.151 RESID 7 (L): 7.028 0.282 1.045 -0.104 1.954 -0.138 RESID 8 (R): 0.501 -0.102 2.082 0.681 -0.473 0.702 RESID 9 (G): -3.513 ----- -0.709 0.084 ----- -0.532 RESID 10 (S): -0.079 0.192 -0.569 -1.462 0.795 0.096 RESID 11 (R): 2.932 -0.006 0.417 -1.070 -0.375 0.395 RESID 12 (L): 3.617 -0.203 -0.727 0.939 -0.182 0.118 RESID 13 (G): -0.170 ----- -1.541 -1.089 ----- -0.029 RESID 14 (A): -3.283 -0.158 0.564 1.027 1.048 0.199 RESID 15 (V): -1.157 -0.061 -0.596 -0.164 0.455 0.551 RESID 16 (S): -4.175 -0.258 -0.281 0.146 1.756 -0.721 RESID 17 (Y): 3.540 -0.138 ----- ----- ----- 0.305 RESID 18 (E): 0.805 0.557 1.383 -0.484 1.826 -0.294 RESID 19 (T): 5.750 0.973 0.574 -0.948 1.883 0.900 RESID 20 (D): 1.662 -0.282 1.836 1.373 -2.506 0.703 RESID 21 (R): -0.075 -0.449 1.233 0.770 -1.183 -0.235 RESID 22 (N): -3.438 -0.231 ----- 0.169 -1.024 -0.303 RESID 24 (D): -0.078 -0.079 -0.039 -0.372 -1.038 0.163 RESID 25 (L): 0.808 -0.295 0.982 0.584 -2.009 -0.197 RESID 26 (A): 2.616 0.457 ----- -0.831 0.325 -0.291 RESID 27 (P): ----- -0.035 1.102 0.049 0.680 ----- RESID 28 (R): -0.456 -0.382 1.595 0.935 -1.290 0.480 RESID 29 (Q): -1.133 -0.078 -0.592 0.137 0.283 -0.399 RESID 30 (I): -3.886 0.104 0.187 -0.849 1.656 -0.529 RESID 31 (A): 1.290 -0.182 -1.385 0.067 2.003 -0.005 RESID 32 (R): -0.793 -0.028 -1.918 -0.695 0.743 -0.420 RESID 33 (Y): 0.808 -0.195 ----- ----- ----- -0.530 RESID 34 (R): -2.762 0.656 ----- -0.645 0.698 -0.274 RESID 35 (T): -0.586 0.512 ----- 0.014 0.701 0.652 RESID 36 (D): 2.035 -0.107 -0.384 1.568 -0.025 0.906 RESID 37 (N): -2.568 -0.104 0.061 0.557 -1.317 0.242 RESID 38 (G): 0.138 ----- -0.210 -0.481 ----- 0.785 RESID 39 (E): -1.308 -0.158 -1.565 1.922 1.039 -0.863 RESID 40 (E): -6.371 0.331 0.504 -1.213 1.869 -0.671 RESID 41 (F): -3.550 -0.117 ----- ----- ----- -0.002 RESID 42 (E): 1.174 0.055 0.815 -0.297 0.538 0.033 RESID 43 (V): 2.174 -0.019 ----- 0.803 2.800 0.184 RESID 44 (P): ----- 0.580 0.693 -1.425 0.783 ----- RESID 45 (F): -4.402 -0.029 ----- ----- ----- 0.002 RESID 46 (A): -2.685 0.073 0.195 1.223 -0.697 0.308 RESID 47 (D): -0.238 -0.076 -1.277 -0.037 -0.011 0.094 RESID 48 (D): -2.967 -0.045 0.268 -1.642 -1.318 -0.131 RESID 49 (A): 1.420 -0.288 2.251 0.608 -1.127 -0.129 RESID 50 (E): 1.749 -0.163 0.433 0.994 -2.079 -0.169 RESID 51 (I): 2.723 0.284 ----- -0.730 1.709 -0.038 RESID 52 (P): ----- 0.148 -0.659 -0.304 0.168 ----- RESID 53 (G): -0.613 ----- 0.118 -0.303 ----- -0.004 RESID 54 (T): 1.935 0.598 -0.331 -0.885 1.111 0.032 RESID 55 (W): -1.474 -0.387 0.551 -0.628 -1.262 -0.873 RESID 56 (L): 4.736 -0.010 -1.333 -0.842 -2.251 -0.304 RESID 57 (C): 2.899 -0.202 ----- 2.610 -0.957 -0.562 RESID 58 (R): ----- 0.187 -0.762 -0.408 0.386 ----- RESID 59 (N): -1.043 0.083 -0.003 -0.766 -0.661 0.012 RESID 60 (G): 1.077 ----- -0.168 0.179 ----- 0.410 RESID 61 (M): -1.048 -0.138 -0.382 1.217 -0.101 -0.128 RESID 62 (E): -1.736 0.316 ----- -0.107 0.747 -0.038 RESID 63 (G): 2.754 ----- -1.213 -0.104 ----- 1.056 RESID 64 (T): -3.117 0.250 0.454 -0.049 -0.387 -0.084 RESID 65 (L): -1.010 -0.271 0.647 0.673 1.059 -0.369 RESID 66 (I): 4.061 -0.485 1.305 2.200 -2.506 0.580 RESID 67 (E): 4.068 -0.182 0.212 0.260 0.212 -0.134 RESID 68 (G): -2.905 ----- -0.046 -0.013 ----- -0.475 RESID 69 (D): 0.328 -0.359 1.404 0.482 -2.801 0.310 RESID 70 (L): 1.069 0.001 ----- 0.662 0.028 -0.367 RESID 71 (P): ----- ----- 0.013 -1.738 -0.435 ----- RESID 72 (E): 4.113 -0.089 ----- 0.889 0.184 0.196 RESID 73 (P): ----- 0.074 0.199 0.861 -0.495 ----- RESID 74 (K): -2.721 0.406 -0.070 -1.434 0.389 -0.179 RESID 75 (K): 0.569 0.125 ----- -0.483 2.070 -0.055 RESID 76 (V): 4.053 -0.435 1.846 1.881 -1.285 0.145 RESID 77 (K): 5.980 -0.093 ----- 0.550 -1.812 0.076 RESID 79 (P): ----- ----- -0.525 0.105 -0.505 ----- DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 68 Average Difference: -0.231 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 66 Average Difference: -0.006 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 59 Average Difference: -0.152 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 72 Average Difference: -0.122 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 64 Average Difference: -0.007 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 68 Average Difference: 0.006 +/- 0.424 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.954 -0.614 RESID 2 (M): CA 56.327 56.327 55.454 0.873 RESID 3 (A): N 124.076 124.076 124.304 -0.228 RESID 3 (A): HA 4.281 4.281 4.182 0.099 RESID 3 (A): CA 53.025 53.025 53.163 -0.139 RESID 3 (A): CB 19.086 19.086 18.933 0.153 RESID 3 (A): H 8.326 8.326 8.549 -0.223 RESID 4 (D): N 118.673 118.673 114.871 3.802 RESID 4 (D): HA 4.549 4.549 4.273 0.276 RESID 4 (D): C 176.499 176.499 175.722 0.777 RESID 4 (D): CA 54.797 54.797 55.852 -1.054 RESID 4 (D): CB 41.188 41.188 40.617 0.571 RESID 4 (D): H 8.049 8.049 8.782 -0.733 RESID 5 (R): N 120.383 120.383 118.071 2.312 RESID 5 (R): HA 4.308 4.308 4.616 -0.308 RESID 5 (R): C 176.469 176.469 175.661 0.808 RESID 5 (R): CA 56.584 56.584 54.413 2.171 RESID 5 (R): CB 30.752 30.752 33.085 -2.333 RESID 5 (R): H 8.058 8.058 7.871 0.187 RESID 6 (V): N 120.669 120.669 122.642 -1.973 RESID 6 (V): HA 4.059 4.059 4.016 0.043 RESID 6 (V): C 176.285 176.285 175.638 0.647 RESID 6 (V): CA 62.747 62.747 62.984 -0.237 RESID 6 (V): CB 32.600 32.600 30.811 1.789 RESID 6 (V): H 8.020 8.020 8.654 -0.634 RESID 7 (L): N 125.547 125.547 124.698 0.849 RESID 7 (L): HA 4.362 4.362 4.483 -0.121 RESID 7 (L): C 177.360 177.360 178.057 -0.697 RESID 7 (L): CA 55.196 55.196 54.588 0.608 RESID 7 (L): CB 42.304 42.304 42.104 0.200 RESID 7 (L): H 8.235 8.235 7.814 0.421 RESID 8 (R): N 121.734 121.734 121.673 0.061 RESID 8 (R): HA 4.345 4.345 4.342 0.003 RESID 8 (R): C 177.802 177.802 176.851 0.951 RESID 8 (R): CA 56.374 56.374 55.685 0.688 RESID 8 (R): CB 30.841 30.841 28.727 2.114 RESID 8 (R): H 8.280 8.280 8.129 0.151 RESID 9 (G): N 109.647 109.647 110.509 -0.862 RESID 9 (G): C 174.225 174.225 175.009 -0.784 RESID 9 (G): CA 45.347 45.347 44.288 1.059 RESID 9 (G): H 8.354 8.354 8.064 0.290 RESID 10 (S): N 115.620 115.620 115.075 0.545 RESID 10 (S): HA 4.475 4.475 4.122 0.353 RESID 10 (S): C 174.691 174.691 176.530 -1.839 RESID 10 (S): CA 58.446 58.446 60.722 -2.276 RESID 10 (S): CB 64.049 64.049 63.175 0.874 RESID 10 (S): H 8.185 8.185 8.661 -0.476 RESID 11 (R): N 122.715 122.715 122.069 0.646 RESID 11 (R): HA 4.383 4.383 4.396 -0.013 RESID 11 (R): C 176.278 176.278 175.282 0.996 RESID 11 (R): CA 56.181 56.181 55.536 0.645 RESID 11 (R): CB 30.590 30.590 28.544 2.046 RESID 11 (R): H 8.386 8.386 8.438 -0.052 RESID 12 (L): N 122.775 122.775 114.716 8.059 RESID 12 (L): HA 4.371 4.371 3.900 0.471 RESID 12 (L): C 176.823 176.823 176.547 0.276 RESID 12 (L): CA 55.429 55.429 55.590 -0.161 RESID 12 (L): CB 42.347 42.347 38.709 3.638 RESID 12 (L): H 8.217 8.217 7.862 0.355 RESID 13 (G): N 109.772 109.772 103.073 6.699 RESID 13 (G): C 173.740 173.740 175.369 -1.629 RESID 13 (G): CA 45.250 45.250 45.128 0.122 RESID 13 (G): H 8.338 8.338 8.228 0.110 RESID 14 (A): N 123.692 123.692 124.953 -1.261 RESID 14 (A): HA 4.376 4.376 4.478 -0.102 RESID 14 (A): C 177.684 177.684 176.524 1.160 RESID 14 (A): CA 52.454 52.454 51.310 1.144 RESID 14 (A): CB 19.439 19.439 17.962 1.477 RESID 14 (A): H 8.047 8.047 7.874 0.173 RESID 15 (V): N 118.835 118.835 114.152 4.683 RESID 15 (V): HA 4.138 4.138 4.379 -0.241 RESID 15 (V): C 175.925 175.925 175.241 0.684 RESID 15 (V): CA 62.021 62.021 63.122 -1.101 RESID 15 (V): CB 33.019 33.019 32.366 0.653 RESID 15 (V): H 8.042 8.042 7.391 0.651 RESID 16 (S): N 118.794 118.794 119.632 -0.838 RESID 16 (S): HA 4.475 4.475 4.754 -0.279 RESID 16 (S): C 174.069 174.069 172.899 1.170 RESID 16 (S): CA 57.828 57.828 58.209 -0.381 RESID 16 (S): CB 64.013 64.013 64.793 -0.780 RESID 16 (S): H 8.219 8.219 8.414 -0.195 RESID 17 (Y): N 122.260 122.260 121.620 0.640 RESID 17 (Y): HA 4.652 4.652 4.965 -0.313 RESID 17 (Y): H 8.199 8.199 7.874 0.325 RESID 18 (E): N 121.782 121.782 122.616 -0.834 RESID 18 (E): HA 4.327 4.327 4.413 -0.086 RESID 18 (E): C 176.661 176.661 175.725 0.936 RESID 18 (E): CA 56.717 56.717 57.032 -0.316 RESID 18 (E): CB 30.423 30.423 29.512 0.911 RESID 18 (E): H 8.383 8.383 8.750 -0.367 RESID 19 (T): N 114.132 114.132 118.958 -4.826 RESID 19 (T): HA 4.325 4.325 4.472 -0.147 RESID 19 (T): C 174.397 174.397 173.043 1.354 RESID 19 (T): CA 62.085 62.085 61.087 0.998 RESID 19 (T): CB 69.671 69.671 70.190 -0.519 RESID 19 (T): H 8.079 8.079 8.034 0.045 RESID 20 (D): N 122.401 122.401 123.779 -1.378 RESID 20 (D): HA 4.628 4.628 4.764 -0.136 RESID 20 (D): C 176.376 176.376 176.081 0.295 RESID 20 (D): CA 54.433 54.433 55.130 -0.697 RESID 20 (D): CB 41.196 41.196 41.377 -0.181 RESID 20 (D): H 8.321 8.321 8.550 -0.229 RESID 21 (R): N 121.010 121.010 123.259 -2.249 RESID 21 (R): HA 4.299 4.299 4.370 -0.071 RESID 21 (R): C 176.202 176.202 175.918 0.284 RESID 21 (R): CA 56.330 56.330 56.398 -0.068 RESID 21 (R): CB 30.620 30.620 31.148 -0.528 RESID 21 (R): H 8.189 8.189 8.788 -0.599 RESID 22 (N): N 118.684 118.684 117.880 0.804 RESID 22 (N): HA 4.665 4.665 5.040 -0.375 RESID 22 (N): CA 53.427 53.427 52.798 0.629 RESID 22 (N): CB 38.740 38.740 39.403 -0.662 RESID 22 (N): H 8.373 8.373 8.358 0.015 RESID 24 (D): N 120.787 120.787 121.599 -0.812 RESID 24 (D): HA 4.579 4.579 4.663 -0.084 RESID 24 (D): C 176.115 176.115 175.926 0.189 RESID 24 (D): CA 54.648 54.648 53.554 1.094 RESID 24 (D): CB 41.104 41.104 42.267 -1.163 RESID 24 (D): H 8.309 8.309 7.566 0.743 RESID 25 (L): N 121.597 121.597 121.610 -0.013 RESID 25 (L): HA 4.347 4.347 4.260 0.087 RESID 25 (L): C 176.751 176.751 176.000 0.751 RESID 25 (L): CA 54.849 54.849 56.031 -1.182 RESID 25 (L): CB 42.389 42.389 41.635 0.754 RESID 25 (L): H 8.070 8.070 8.572 -0.502 RESID 26 (A): N 125.667 125.667 128.979 -3.312 RESID 26 (A): HA 4.580 4.580 4.735 -0.155 RESID 26 (A): CA 50.520 50.520 50.911 -0.391 RESID 26 (A): CB 18.271 18.271 19.988 -1.717 RESID 26 (A): H 8.084 8.084 7.963 0.121 RESID 27 (P): HA 4.445 4.445 4.518 -0.073 RESID 27 (P): C 176.611 176.611 175.388 1.223 RESID 27 (P): CA 63.123 63.123 63.254 -0.131 RESID 27 (P): CB 32.032 32.032 29.872 2.160 RESID 28 (R): N 120.415 120.415 119.184 1.231 RESID 28 (R): HA 4.590 4.590 5.130 -0.540 RESID 28 (R): C 176.078 176.078 175.300 0.778 RESID 28 (R): CA 55.478 55.478 54.203 1.275 RESID 28 (R): CB 32.064 32.064 33.991 -1.927 RESID 28 (R): H 8.304 8.304 8.095 0.209 RESID 29 (Q): N 119.910 119.910 119.740 0.170 RESID 29 (Q): HA 4.607 4.607 4.652 -0.045 RESID 29 (Q): C 174.364 174.364 174.783 -0.419 RESID 29 (Q): CA 54.864 54.864 55.132 -0.268 RESID 29 (Q): CB 31.310 31.310 31.495 -0.185 RESID 29 (Q): H 8.740 8.740 9.069 -0.329 RESID 30 (I): N 122.866 122.866 126.482 -3.616 RESID 30 (I): HA 4.607 4.607 4.420 0.187 RESID 30 (I): C 175.085 175.085 175.556 -0.471 RESID 30 (I): CA 59.582 59.582 60.630 -1.048 RESID 30 (I): CB 38.900 38.900 36.935 1.964 RESID 30 (I): H 8.423 8.423 8.837 -0.414 RESID 31 (A): N 131.578 131.578 131.109 0.469 RESID 31 (A): HA 4.580 4.580 4.696 -0.116 RESID 31 (A): C 174.794 174.794 176.169 -1.375 RESID 31 (A): CA 50.483 50.483 50.365 0.118 RESID 31 (A): CB 23.290 23.290 21.245 2.045 RESID 31 (A): H 8.805 8.805 8.723 0.082 RESID 32 (R): N 120.518 120.518 118.704 1.814 RESID 32 (R): HA 5.457 5.457 5.543 -0.086 RESID 32 (R): C 173.912 173.912 175.489 -1.577 RESID 32 (R): CA 54.364 54.364 54.542 -0.179 RESID 32 (R): CB 33.477 33.477 34.188 -0.711 RESID 32 (R): H 8.285 8.285 7.960 0.325 RESID 33 (Y): N 120.036 120.036 118.830 1.206 RESID 33 (Y): HA 5.015 5.015 5.211 -0.196 RESID 33 (Y): H 8.908 8.908 9.480 -0.572 RESID 34 (R): N 121.138 121.138 124.333 -3.195 RESID 34 (R): HA 5.830 5.830 5.138 0.692 RESID 34 (R): CA 54.008 54.008 54.681 -0.673 RESID 34 (R): CB 34.196 34.196 33.063 1.133 RESID 34 (R): H 8.932 8.932 9.155 -0.223 RESID 35 (T): N 119.525 119.525 118.751 0.774 RESID 35 (T): HA 5.060 5.060 4.629 0.431 RESID 35 (T): CA 61.364 61.364 60.435 0.929 RESID 35 (T): CB 70.537 70.537 70.255 0.282 RESID 35 (T): H 9.579 9.579 8.899 0.680 RESID 36 (D): N 120.847 120.847 119.285 1.562 RESID 36 (D): HA 4.492 4.492 4.572 -0.080 RESID 36 (D): C 176.203 176.203 176.922 -0.719 RESID 36 (D): CA 57.693 57.693 55.998 1.696 RESID 36 (D): CB 40.824 40.824 40.575 0.249 RESID 36 (D): H 9.591 9.591 9.061 0.530 RESID 37 (N): N 114.763 114.763 116.628 -1.865 RESID 37 (N): HA 4.717 4.717 4.812 -0.095 RESID 37 (N): C 176.169 176.169 176.284 -0.115 RESID 37 (N): CA 52.621 52.621 52.824 -0.203 RESID 37 (N): CB 37.567 37.567 38.919 -1.352 RESID 37 (N): H 7.840 7.840 7.637 0.203 RESID 38 (G): N 108.761 108.761 108.735 0.026 RESID 38 (G): C 174.400 174.400 174.401 -0.001 RESID 38 (G): CA 45.100 45.100 45.374 -0.274 RESID 38 (G): H 8.529 8.529 7.908 0.621 RESID 39 (E): N 120.688 120.688 121.680 -0.992 RESID 39 (E): HA 4.123 4.123 4.174 -0.051 RESID 39 (E): C 174.240 174.240 175.918 -1.678 RESID 39 (E): CA 57.736 57.736 56.332 1.404 RESID 39 (E): CB 31.146 31.146 29.926 1.220 RESID 39 (E): H 7.169 7.169 7.981 -0.812 RESID 40 (E): N 118.428 118.428 124.677 -6.249 RESID 40 (E): HA 5.611 5.611 5.268 0.343 RESID 40 (E): C 175.971 175.971 175.576 0.395 RESID 40 (E): CA 54.260 54.260 55.474 -1.214 RESID 40 (E): CB 33.358 33.358 31.654 1.704 RESID 40 (E): H 7.904 7.904 8.599 -0.695 RESID 41 (F): N 119.780 119.780 123.901 -4.121 RESID 41 (F): HA 4.748 4.748 4.907 -0.159 RESID 41 (F): H 9.195 9.195 9.167 0.028 RESID 42 (E): N 121.875 121.875 120.091 1.784 RESID 42 (E): HA 5.099 5.099 5.156 -0.057 RESID 42 (E): C 176.519 176.519 175.949 0.570 RESID 42 (E): CA 55.311 55.311 55.833 -0.522 RESID 42 (E): CB 31.526 31.526 31.639 -0.113 RESID 42 (E): H 8.750 8.750 8.853 -0.103 RESID 43 (V): N 127.451 127.451 124.165 3.286 RESID 43 (V): HA 4.471 4.471 4.421 0.050 RESID 43 (V): CA 59.164 59.164 58.852 0.312 RESID 43 (V): CB 36.059 36.059 33.447 2.611 RESID 43 (V): H 9.404 9.404 9.102 0.302 RESID 44 (P): HA 5.188 5.188 4.787 0.401 RESID 44 (P): C 176.234 176.234 175.654 0.580 RESID 44 (P): CA 61.310 61.310 62.234 -0.924 RESID 44 (P): CB 32.386 32.386 31.944 0.442 RESID 45 (F): N 119.984 119.984 124.228 -4.244 RESID 45 (F): HA 4.597 4.597 4.643 -0.046 RESID 45 (F): H 8.904 8.904 9.003 -0.099 RESID 46 (A): N 123.127 123.127 126.154 -3.027 RESID 46 (A): HA 4.457 4.457 4.474 -0.017 RESID 46 (A): C 178.306 178.306 178.365 -0.059 RESID 46 (A): CA 52.310 52.310 51.180 1.130 RESID 46 (A): CB 19.768 19.768 20.264 -0.496 RESID 46 (A): H 8.698 8.698 8.378 0.320 RESID 47 (D): N 119.553 119.553 120.552 -0.999 RESID 47 (D): HA 4.317 4.317 4.370 -0.053 RESID 47 (D): C 175.925 175.925 177.094 -1.169 RESID 47 (D): CA 56.533 56.533 56.660 -0.127 RESID 47 (D): CB 40.999 40.999 41.015 -0.016 RESID 47 (D): H 8.581 8.581 8.514 0.067 RESID 48 (D): N 115.591 115.591 118.225 -2.634 RESID 48 (D): HA 4.559 4.559 4.609 -0.050 RESID 48 (D): C 175.786 175.786 175.695 0.091 RESID 48 (D): CA 53.108 53.108 54.499 -1.391 RESID 48 (D): CB 40.032 40.032 41.227 -1.195 RESID 48 (D): H 8.267 8.267 8.521 -0.254 RESID 49 (A): N 122.557 122.557 121.163 1.394 RESID 49 (A): HA 4.372 4.372 4.664 -0.292 RESID 49 (A): C 177.382 177.382 175.164 2.218 RESID 49 (A): CA 52.025 52.025 51.431 0.594 RESID 49 (A): CB 20.826 20.826 21.910 -1.084 RESID 49 (A): H 7.406 7.406 7.617 -0.211 RESID 50 (E): N 120.785 120.785 118.878 1.907 RESID 50 (E): HA 4.223 4.223 4.369 -0.145 RESID 50 (E): C 175.524 175.524 175.147 0.377 RESID 50 (E): CA 55.425 55.425 54.309 1.116 RESID 50 (E): CB 30.153 30.153 32.154 -2.001 RESID 50 (E): H 8.220 8.220 8.366 -0.146 RESID 51 (I): N 127.057 127.057 124.106 2.951 RESID 51 (I): HA 3.512 3.512 3.252 0.260 RESID 51 (I): CA 57.945 57.945 58.456 -0.511 RESID 51 (I): CB 37.480 37.480 35.733 1.747 RESID 51 (I): H 8.182 8.182 8.205 -0.023 RESID 52 (P): HA 4.714 4.714 4.571 0.143 RESID 52 (P): C 177.921 177.921 178.580 -0.659 RESID 52 (P): CA 62.258 62.258 62.561 -0.303 RESID 52 (P): CB 32.985 32.985 32.835 0.150 RESID 53 (G): N 107.334 107.334 107.899 -0.565 RESID 53 (G): C 174.372 174.372 174.311 0.061 RESID 53 (G): CA 46.713 46.713 47.069 -0.356 RESID 53 (G): H 8.894 8.894 8.906 -0.012 RESID 54 (T): N 110.577 110.577 109.569 1.008 RESID 54 (T): HA 5.668 5.668 5.062 0.606 RESID 54 (T): C 172.778 172.778 173.141 -0.363 RESID 54 (T): CA 59.297 59.297 60.728 -1.431 RESID 54 (T): CB 72.778 72.778 71.718 1.060 RESID 54 (T): H 7.669 7.669 7.659 0.010 RESID 55 (W): N 120.997 120.997 122.412 -1.415 RESID 55 (W): HA 4.450 4.450 4.796 -0.346 RESID 55 (W): C 174.283 174.283 173.623 0.660 RESID 55 (W): CA 56.208 56.208 56.780 -0.572 RESID 55 (W): CB 31.498 31.498 32.397 -0.899 RESID 55 (W): H 8.175 8.175 8.974 -0.799 RESID 56 (L): N 130.472 130.472 124.986 5.486 RESID 56 (L): HA 4.187 4.187 4.172 0.015 RESID 56 (L): C 175.164 175.164 176.071 -0.907 RESID 56 (L): CA 54.689 54.689 55.518 -0.829 RESID 56 (L): CB 39.940 39.940 42.012 -2.072 RESID 56 (L): H 7.372 7.372 7.723 -0.350 RESID 57 (C): N 125.569 125.569 123.107 2.462 RESID 57 (C): HA 4.304 4.304 4.568 -0.264 RESID 57 (C): CA 59.968 59.968 57.698 2.270 RESID 57 (C): CB 29.133 29.133 29.829 -0.696 RESID 57 (C): H 8.121 8.121 8.802 -0.681 RESID 58 (R): HA 3.998 3.998 3.893 0.105 RESID 58 (R): C 175.571 175.571 176.520 -0.949 RESID 58 (R): CA 58.250 58.250 58.521 -0.271 RESID 58 (R): CB 29.992 29.992 29.527 0.465 RESID 59 (N): N 114.999 114.999 116.405 -1.406 RESID 59 (N): HA 4.624 4.624 4.482 0.142 RESID 59 (N): C 175.929 175.929 176.181 -0.252 RESID 59 (N): CA 52.391 52.391 53.291 -0.900 RESID 59 (N): CB 37.672 37.672 38.398 -0.726 RESID 59 (N): H 6.928 6.928 6.962 -0.034 RESID 60 (G): N 107.329 107.329 106.280 1.049 RESID 60 (G): C 173.345 173.345 173.468 -0.123 RESID 60 (G): CA 45.277 45.277 45.141 0.136 RESID 60 (G): H 8.230 8.230 7.829 0.401 RESID 61 (M): N 118.228 118.228 119.107 -0.879 RESID 61 (M): HA 4.548 4.548 4.689 -0.141 RESID 61 (M): C 174.356 174.356 174.688 -0.332 RESID 61 (M): CA 54.209 54.209 52.978 1.231 RESID 61 (M): CB 35.036 35.036 35.291 -0.255 RESID 61 (M): H 7.399 7.399 7.510 -0.111 RESID 62 (E): N 121.898 121.898 123.570 -1.672 RESID 62 (E): HA 4.511 4.511 4.196 0.315 RESID 62 (E): CA 56.573 56.573 56.718 -0.145 RESID 62 (E): CB 30.516 30.516 29.757 0.759 RESID 62 (E): H 8.736 8.736 8.792 -0.056 RESID 63 (G): N 116.874 116.874 114.169 2.705 RESID 63 (G): C 172.166 172.166 173.322 -1.156 RESID 63 (G): CA 44.281 44.281 44.491 -0.210 RESID 63 (G): H 9.780 9.780 8.738 1.042 RESID 64 (T): N 116.937 116.937 119.445 -2.508 RESID 64 (T): HA 5.059 5.059 4.871 0.188 RESID 64 (T): C 174.688 174.688 174.271 0.417 RESID 64 (T): CA 61.917 61.917 61.913 0.004 RESID 64 (T): CB 70.939 70.939 71.378 -0.439 RESID 64 (T): H 8.816 8.816 8.844 -0.028 RESID 65 (L): N 129.791 129.791 130.639 -0.848 RESID 65 (L): HA 3.785 3.785 4.081 -0.296 RESID 65 (L): C 176.585 176.585 175.973 0.612 RESID 65 (L): CA 56.115 56.115 55.333 0.782 RESID 65 (L): CB 43.242 43.242 42.327 0.916 RESID 65 (L): H 8.185 8.185 8.534 -0.349 RESID 66 (I): N 127.678 127.678 122.592 5.086 RESID 66 (I): HA 4.128 4.128 4.591 -0.463 RESID 66 (I): C 175.698 175.698 174.737 0.961 RESID 66 (I): CA 60.945 60.945 58.508 2.437 RESID 66 (I): CB 38.591 38.591 41.183 -2.592 RESID 66 (I): H 8.712 8.712 8.263 0.449 RESID 67 (E): N 126.146 126.146 123.063 3.083 RESID 67 (E): HA 4.309 4.309 4.150 0.159 RESID 67 (E): C 176.557 176.557 177.199 -0.642 RESID 67 (E): CA 56.551 56.551 57.176 -0.625 RESID 67 (E): CB 31.051 31.051 29.730 1.321 RESID 67 (E): H 8.389 8.389 8.643 -0.254 RESID 68 (G): N 109.660 109.660 111.747 -2.087 RESID 68 (G): C 173.461 173.461 173.388 0.073 RESID 68 (G): CA 45.184 45.184 45.046 0.138 RESID 68 (G): H 8.336 8.336 8.602 -0.266 RESID 69 (D): N 120.238 120.238 119.162 1.076 RESID 69 (D): HA 4.626 4.626 4.746 -0.120 RESID 69 (D): C 175.943 175.943 175.158 0.785 RESID 69 (D): CA 54.172 54.172 53.635 0.537 RESID 69 (D): CB 41.340 41.340 42.097 -0.757 RESID 69 (D): H 8.230 8.230 7.845 0.385 RESID 70 (L): N 123.251 123.251 127.051 -3.800 RESID 70 (L): HA 4.617 4.617 4.797 -0.180 RESID 70 (L): CA 52.960 52.960 53.087 -0.127 RESID 70 (L): CB 42.082 42.082 43.997 -1.915 RESID 70 (L): H 8.119 8.119 8.562 -0.443 RESID 71 (P): C 176.637 176.637 176.696 -0.059 RESID 71 (P): CA 62.920 62.920 64.034 -1.114 RESID 71 (P): CB 32.045 32.045 32.334 -0.289 RESID 72 (E): N 121.854 121.854 118.525 3.329 RESID 72 (E): HA 4.536 4.536 4.548 -0.012 RESID 72 (E): CA 54.700 54.700 54.527 0.173 RESID 72 (E): CB 29.932 29.932 30.201 -0.269 RESID 72 (E): H 8.292 8.292 8.156 0.136 RESID 73 (P): HA 4.432 4.432 4.362 0.070 RESID 73 (P): C 177.042 177.042 175.970 1.072 RESID 73 (P): CA 63.552 63.552 63.207 0.345 RESID 73 (P): CB 32.034 32.034 32.119 -0.085 RESID 74 (K): N 120.562 120.562 122.676 -2.114 RESID 74 (K): HA 4.284 4.284 4.454 -0.170 RESID 74 (K): C 176.581 176.581 175.122 1.459 RESID 74 (K): CA 56.258 56.258 56.201 0.057 RESID 74 (K): CB 32.876 32.876 34.036 -1.160 RESID 74 (K): H 8.336 8.336 8.319 0.017 RESID 75 (K): N 122.512 122.512 123.842 -1.330 RESID 75 (K): HA 4.358 4.358 4.623 -0.265 RESID 75 (K): CA 56.163 56.163 55.444 0.719 RESID 75 (K): CB 33.111 33.111 34.128 -1.017 RESID 75 (K): H 8.208 8.208 8.471 -0.263 RESID 76 (V): N 121.638 121.638 121.288 0.350 RESID 76 (V): HA 4.116 4.116 4.074 0.042 RESID 76 (V): C 175.802 175.802 175.334 0.468 RESID 76 (V): CA 62.002 62.002 62.812 -0.810 RESID 76 (V): CB 33.053 33.053 32.191 0.863 RESID 76 (V): H 8.076 8.076 8.417 -0.341 RESID 77 (K): N 127.091 127.091 123.613 3.478 RESID 77 (K): HA 4.639 4.639 4.697 -0.058 RESID 77 (K): CA 53.971 53.971 53.645 0.327 RESID 77 (K): CB 32.666 32.666 33.241 -0.575 RESID 77 (K): H 8.383 8.383 8.307 0.076 RESID 79 (P): C 176.060 176.060 176.339 -0.279 RESID 79 (P): CA 63.267 63.267 62.920 0.347 RESID 79 (P): CB 31.907 31.907 32.633 -0.726 N HA C CA CB H RESID 3 (A): -0.228 0.099 ----- -0.139 0.153 -0.223 RESID 4 (D): 3.802 0.276 0.777 -1.054 0.571 -0.733 RESID 5 (R): 2.312 -0.308 0.808 2.171 -2.333 0.187 RESID 6 (V): -1.973 0.043 0.647 -0.237 1.789 -0.634 RESID 7 (L): 0.849 -0.121 -0.697 0.608 0.200 0.421 RESID 8 (R): 0.061 0.003 0.951 0.688 2.114 0.151 RESID 9 (G): -0.862 ----- -0.784 1.059 ----- 0.290 RESID 10 (S): 0.545 0.353 -1.839 -2.276 0.874 -0.476 RESID 11 (R): 0.646 -0.013 0.996 0.645 2.046 -0.052 RESID 12 (L): 8.059 0.471 0.276 -0.161 3.638 0.355 RESID 13 (G): 6.699 ----- -1.629 0.122 ----- 0.110 RESID 14 (A): -1.261 -0.102 1.160 1.144 1.477 0.173 RESID 15 (V): 4.683 -0.241 0.684 -1.101 0.653 0.651 RESID 16 (S): -0.838 -0.279 1.170 -0.381 -0.780 -0.195 RESID 17 (Y): 0.640 -0.313 ----- ----- ----- 0.325 RESID 18 (E): -0.834 -0.086 0.936 -0.316 0.911 -0.367 RESID 19 (T): -4.826 -0.147 1.354 0.998 -0.519 0.045 RESID 20 (D): -1.378 -0.136 0.295 -0.697 -0.181 -0.229 RESID 21 (R): -2.249 -0.071 0.284 -0.068 -0.528 -0.599 RESID 22 (N): 0.804 -0.375 ----- 0.629 -0.662 0.015 RESID 24 (D): -0.812 -0.084 0.189 1.094 -1.163 0.743 RESID 25 (L): -0.013 0.087 0.751 -1.182 0.754 -0.502 RESID 26 (A): -3.312 -0.155 ----- -0.391 -1.717 0.121 RESID 27 (P): ----- -0.073 1.223 -0.131 2.160 ----- RESID 28 (R): 1.231 -0.540 0.778 1.275 -1.927 0.209 RESID 29 (Q): 0.170 -0.045 -0.419 -0.268 -0.185 -0.329 RESID 30 (I): -3.616 0.187 -0.471 -1.048 1.964 -0.414 RESID 31 (A): 0.469 -0.116 -1.375 0.118 2.045 0.082 RESID 32 (R): 1.814 -0.086 -1.577 -0.179 -0.711 0.325 RESID 33 (Y): 1.206 -0.196 ----- ----- ----- -0.572 RESID 34 (R): -3.195 0.692 ----- -0.673 1.133 -0.223 RESID 35 (T): 0.774 0.431 ----- 0.929 0.282 0.680 RESID 36 (D): 1.562 -0.080 -0.719 1.696 0.249 0.530 RESID 37 (N): -1.865 -0.095 -0.115 -0.203 -1.352 0.203 RESID 38 (G): 0.026 ----- -0.001 -0.274 ----- 0.621 RESID 39 (E): -0.992 -0.051 -1.678 1.404 1.220 -0.812 RESID 40 (E): -6.249 0.343 0.395 -1.214 1.704 -0.695 RESID 41 (F): -4.121 -0.159 ----- ----- ----- 0.028 RESID 42 (E): 1.784 -0.057 0.570 -0.522 -0.113 -0.103 RESID 43 (V): 3.286 0.050 ----- 0.312 2.611 0.302 RESID 44 (P): ----- 0.401 0.580 -0.924 0.442 ----- RESID 45 (F): -4.244 -0.046 ----- ----- ----- -0.099 RESID 46 (A): -3.027 -0.017 -0.059 1.130 -0.496 0.320 RESID 47 (D): -0.999 -0.053 -1.169 -0.127 -0.016 0.067 RESID 48 (D): -2.634 -0.050 0.091 -1.391 -1.195 -0.254 RESID 49 (A): 1.394 -0.292 2.218 0.594 -1.084 -0.211 RESID 50 (E): 1.907 -0.145 0.377 1.116 -2.001 -0.146 RESID 51 (I): 2.951 0.260 ----- -0.511 1.747 -0.023 RESID 52 (P): ----- 0.143 -0.659 -0.303 0.150 ----- RESID 53 (G): -0.565 ----- 0.061 -0.356 ----- -0.012 RESID 54 (T): 1.008 0.606 -0.363 -1.431 1.060 0.010 RESID 55 (W): -1.415 -0.346 0.660 -0.572 -0.899 -0.799 RESID 56 (L): 5.486 0.015 -0.907 -0.829 -2.072 -0.350 RESID 57 (C): 2.462 -0.264 ----- 2.270 -0.696 -0.681 RESID 58 (R): ----- 0.105 -0.949 -0.271 0.465 ----- RESID 59 (N): -1.406 0.142 -0.252 -0.900 -0.726 -0.034 RESID 60 (G): 1.049 ----- -0.123 0.136 ----- 0.401 RESID 61 (M): -0.879 -0.141 -0.332 1.231 -0.255 -0.111 RESID 62 (E): -1.672 0.315 ----- -0.145 0.759 -0.056 RESID 63 (G): 2.705 ----- -1.156 -0.210 ----- 1.042 RESID 64 (T): -2.508 0.188 0.417 0.004 -0.439 -0.028 RESID 65 (L): -0.848 -0.296 0.612 0.782 0.916 -0.349 RESID 66 (I): 5.086 -0.463 0.961 2.437 -2.592 0.449 RESID 67 (E): 3.083 0.159 -0.642 -0.625 1.321 -0.254 RESID 68 (G): -2.087 ----- 0.073 0.138 ----- -0.266 RESID 69 (D): 1.076 -0.120 0.785 0.537 -0.757 0.385 RESID 70 (L): -3.800 -0.180 ----- -0.127 -1.915 -0.443 RESID 71 (P): ----- ----- -0.059 -1.114 -0.289 ----- RESID 72 (E): 3.329 -0.012 ----- 0.173 -0.269 0.136 RESID 73 (P): ----- 0.070 1.072 0.345 -0.085 ----- RESID 74 (K): -2.114 -0.170 1.459 0.057 -1.160 0.017 RESID 75 (K): -1.330 -0.265 ----- 0.719 -1.017 -0.263 RESID 76 (V): 0.350 0.042 0.468 -0.810 0.863 -0.341 RESID 77 (K): 3.478 -0.058 ----- 0.327 -0.575 0.076 RESID 79 (P): ----- ----- -0.279 0.347 -0.726 ----- DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 68 Average Difference: -0.127 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 66 Average Difference: 0.021 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 59 Average Difference: -0.088 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 72 Average Difference: -0.069 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 64 Average Difference: -0.076 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 68 Average Difference: 0.035 +/- 0.396 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.397 0.943 RESID 2 (M): CA 56.327 56.327 55.100 1.227 RESID 3 (A): N 124.076 124.076 126.523 -2.447 RESID 3 (A): HA 4.281 4.281 4.337 -0.056 RESID 3 (A): CA 53.025 53.025 52.143 0.882 RESID 3 (A): CB 19.086 19.086 19.402 -0.316 RESID 3 (A): H 8.326 8.326 8.344 -0.018 RESID 4 (D): N 118.673 118.673 119.077 -0.404 RESID 4 (D): HA 4.549 4.549 4.303 0.246 RESID 4 (D): C 176.499 176.499 175.498 1.001 RESID 4 (D): CA 54.797 54.797 54.802 -0.005 RESID 4 (D): CB 41.188 41.188 40.443 0.745 RESID 4 (D): H 8.049 8.049 8.610 -0.561 RESID 5 (R): N 120.383 120.383 120.008 0.375 RESID 5 (R): HA 4.308 4.308 4.114 0.194 RESID 5 (R): C 176.469 176.469 176.001 0.468 RESID 5 (R): CA 56.584 56.584 56.612 -0.028 RESID 5 (R): CB 30.752 30.752 30.970 -0.218 RESID 5 (R): H 8.058 8.058 8.296 -0.238 RESID 6 (V): N 120.669 120.669 123.374 -2.705 RESID 6 (V): HA 4.059 4.059 4.548 -0.489 RESID 6 (V): C 176.285 176.285 174.074 2.211 RESID 6 (V): CA 62.747 62.747 60.831 1.916 RESID 6 (V): CB 32.600 32.600 34.007 -1.407 RESID 6 (V): H 8.020 8.020 8.605 -0.585 RESID 7 (L): N 125.547 125.547 126.118 -0.571 RESID 7 (L): HA 4.362 4.362 4.784 -0.422 RESID 7 (L): C 177.360 177.360 177.079 0.281 RESID 7 (L): CA 55.196 55.196 54.191 1.005 RESID 7 (L): CB 42.304 42.304 43.303 -0.999 RESID 7 (L): H 8.235 8.235 8.320 -0.085 RESID 8 (R): N 121.734 121.734 120.981 0.753 RESID 8 (R): HA 4.345 4.345 3.971 0.374 RESID 8 (R): C 177.802 177.802 175.564 2.238 RESID 8 (R): CA 56.374 56.374 56.324 0.050 RESID 8 (R): CB 30.841 30.841 29.590 1.251 RESID 8 (R): H 8.280 8.280 8.698 -0.418 RESID 9 (G): N 109.647 109.647 106.444 3.203 RESID 9 (G): C 174.225 174.225 175.121 -0.896 RESID 9 (G): CA 45.347 45.347 44.140 1.207 RESID 9 (G): H 8.354 8.354 8.152 0.202 RESID 10 (S): N 115.620 115.620 115.922 -0.302 RESID 10 (S): HA 4.475 4.475 3.925 0.550 RESID 10 (S): C 174.691 174.691 174.006 0.685 RESID 10 (S): CA 58.446 58.446 58.733 -0.286 RESID 10 (S): CB 64.049 64.049 61.663 2.386 RESID 10 (S): H 8.185 8.185 8.341 -0.156 RESID 11 (R): N 122.715 122.715 117.737 4.978 RESID 11 (R): HA 4.383 4.383 4.723 -0.340 RESID 11 (R): C 176.278 176.278 176.025 0.253 RESID 11 (R): CA 56.181 56.181 55.798 0.383 RESID 11 (R): CB 30.590 30.590 30.419 0.171 RESID 11 (R): H 8.386 8.386 8.142 0.244 RESID 12 (L): N 122.775 122.775 121.286 1.489 RESID 12 (L): HA 4.371 4.371 4.307 0.064 RESID 12 (L): C 176.823 176.823 176.889 -0.066 RESID 12 (L): CA 55.429 55.429 56.511 -1.082 RESID 12 (L): CB 42.347 42.347 42.819 -0.472 RESID 12 (L): H 8.217 8.217 8.118 0.099 RESID 13 (G): N 109.772 109.772 104.544 5.228 RESID 13 (G): C 173.740 173.740 172.758 0.982 RESID 13 (G): CA 45.250 45.250 45.258 -0.007 RESID 13 (G): H 8.338 8.338 7.399 0.939 RESID 14 (A): N 123.692 123.692 122.777 0.915 RESID 14 (A): HA 4.376 4.376 4.513 -0.137 RESID 14 (A): C 177.684 177.684 177.817 -0.133 RESID 14 (A): CA 52.454 52.454 51.548 0.905 RESID 14 (A): CB 19.439 19.439 17.548 1.891 RESID 14 (A): H 8.047 8.047 8.474 -0.427 RESID 15 (V): N 118.835 118.835 113.572 5.263 RESID 15 (V): HA 4.138 4.138 3.899 0.239 RESID 15 (V): C 175.925 175.925 176.586 -0.661 RESID 15 (V): CA 62.021 62.021 63.745 -1.724 RESID 15 (V): CB 33.019 33.019 31.928 1.091 RESID 15 (V): H 8.042 8.042 7.096 0.946 RESID 16 (S): N 118.794 118.794 111.936 6.858 RESID 16 (S): HA 4.475 4.475 4.515 -0.040 RESID 16 (S): C 174.069 174.069 173.445 0.624 RESID 16 (S): CA 57.828 57.828 58.114 -0.286 RESID 16 (S): CB 64.013 64.013 63.561 0.452 RESID 16 (S): H 8.219 8.219 7.631 0.588 RESID 17 (Y): N 122.260 122.260 118.049 4.211 RESID 17 (Y): HA 4.652 4.652 4.859 -0.207 RESID 17 (Y): H 8.199 8.199 6.944 1.255 RESID 18 (E): N 121.782 121.782 120.915 0.867 RESID 18 (E): HA 4.327 4.327 4.266 0.061 RESID 18 (E): C 176.661 176.661 175.840 0.821 RESID 18 (E): CA 56.717 56.717 57.026 -0.309 RESID 18 (E): CB 30.423 30.423 27.878 2.545 RESID 18 (E): H 8.383 8.383 9.237 -0.854 RESID 19 (T): N 114.132 114.132 110.990 3.142 RESID 19 (T): HA 4.325 4.325 4.040 0.285 RESID 19 (T): C 174.397 174.397 173.351 1.046 RESID 19 (T): CA 62.085 62.085 63.666 -1.581 RESID 19 (T): CB 69.671 69.671 67.611 2.060 RESID 19 (T): H 8.079 8.079 7.858 0.221 RESID 20 (D): N 122.401 122.401 117.659 4.742 RESID 20 (D): HA 4.628 4.628 4.277 0.351 RESID 20 (D): C 176.376 176.376 175.435 0.941 RESID 20 (D): CA 54.433 54.433 54.942 -0.509 RESID 20 (D): CB 41.196 41.196 40.496 0.700 RESID 20 (D): H 8.321 8.321 8.739 -0.418 RESID 21 (R): N 121.010 121.010 124.179 -3.169 RESID 21 (R): HA 4.299 4.299 4.794 -0.495 RESID 21 (R): C 176.202 176.202 176.359 -0.157 RESID 21 (R): CA 56.330 56.330 55.841 0.489 RESID 21 (R): CB 30.620 30.620 31.962 -1.342 RESID 21 (R): H 8.189 8.189 8.378 -0.189 RESID 22 (N): N 118.684 118.684 118.801 -0.117 RESID 22 (N): HA 4.665 4.665 4.738 -0.073 RESID 22 (N): CA 53.427 53.427 54.084 -0.657 RESID 22 (N): CB 38.740 38.740 39.927 -1.187 RESID 22 (N): H 8.373 8.373 9.666 -1.293 RESID 24 (D): N 120.787 120.787 120.068 0.719 RESID 24 (D): HA 4.579 4.579 5.644 -1.065 RESID 24 (D): C 176.115 176.115 176.874 -0.759 RESID 24 (D): CA 54.648 54.648 52.952 1.696 RESID 24 (D): CB 41.104 41.104 42.851 -1.747 RESID 24 (D): H 8.309 8.309 7.969 0.340 RESID 25 (L): N 121.597 121.597 123.412 -1.815 RESID 25 (L): HA 4.347 4.347 4.506 -0.159 RESID 25 (L): C 176.751 176.751 175.785 0.966 RESID 25 (L): CA 54.849 54.849 54.700 0.149 RESID 25 (L): CB 42.389 42.389 40.520 1.869 RESID 25 (L): H 8.070 8.070 8.618 -0.548 RESID 26 (A): N 125.667 125.667 125.866 -0.199 RESID 26 (A): HA 4.580 4.580 4.732 -0.152 RESID 26 (A): CA 50.520 50.520 51.119 -0.599 RESID 26 (A): CB 18.271 18.271 20.412 -2.141 RESID 26 (A): H 8.084 8.084 7.824 0.260 RESID 27 (P): HA 4.445 4.445 4.659 -0.214 RESID 27 (P): C 176.611 176.611 175.445 1.166 RESID 27 (P): CA 63.123 63.123 63.027 0.096 RESID 27 (P): CB 32.032 32.032 29.860 2.172 RESID 28 (R): N 120.415 120.415 120.038 0.377 RESID 28 (R): HA 4.590 4.590 4.980 -0.390 RESID 28 (R): C 176.078 176.078 174.522 1.556 RESID 28 (R): CA 55.478 55.478 54.694 0.784 RESID 28 (R): CB 32.064 32.064 33.691 -1.627 RESID 28 (R): H 8.304 8.304 8.004 0.300 RESID 29 (Q): N 119.910 119.910 117.767 2.143 RESID 29 (Q): HA 4.607 4.607 4.960 -0.353 RESID 29 (Q): C 174.364 174.364 174.742 -0.378 RESID 29 (Q): CA 54.864 54.864 54.938 -0.074 RESID 29 (Q): CB 31.310 31.310 32.565 -1.255 RESID 29 (Q): H 8.740 8.740 8.846 -0.106 RESID 30 (I): N 122.866 122.866 125.392 -2.526 RESID 30 (I): HA 4.607 4.607 4.547 0.060 RESID 30 (I): C 175.085 175.085 174.907 0.178 RESID 30 (I): CA 59.582 59.582 58.977 0.605 RESID 30 (I): CB 38.900 38.900 36.407 2.493 RESID 30 (I): H 8.423 8.423 9.011 -0.588 RESID 31 (A): N 131.578 131.578 131.242 0.336 RESID 31 (A): HA 4.580 4.580 4.636 -0.056 RESID 31 (A): C 174.794 174.794 175.954 -1.160 RESID 31 (A): CA 50.483 50.483 50.758 -0.275 RESID 31 (A): CB 23.290 23.290 21.407 1.883 RESID 31 (A): H 8.805 8.805 9.020 -0.215 RESID 32 (R): N 120.518 120.518 117.973 2.545 RESID 32 (R): HA 5.457 5.457 5.576 -0.119 RESID 32 (R): C 173.912 173.912 175.296 -1.384 RESID 32 (R): CA 54.364 54.364 54.633 -0.269 RESID 32 (R): CB 33.477 33.477 34.611 -1.133 RESID 32 (R): H 8.285 8.285 8.098 0.187 RESID 33 (Y): N 120.036 120.036 118.820 1.216 RESID 33 (Y): HA 5.015 5.015 5.207 -0.192 RESID 33 (Y): H 8.908 8.908 9.542 -0.634 RESID 34 (R): N 121.138 121.138 124.380 -3.242 RESID 34 (R): HA 5.830 5.830 5.120 0.710 RESID 34 (R): CA 54.008 54.008 54.803 -0.795 RESID 34 (R): CB 34.196 34.196 33.204 0.992 RESID 34 (R): H 8.932 8.932 9.150 -0.218 RESID 35 (T): N 119.525 119.525 119.650 -0.125 RESID 35 (T): HA 5.060 5.060 4.591 0.469 RESID 35 (T): CA 61.364 61.364 61.004 0.360 RESID 35 (T): CB 70.537 70.537 70.147 0.391 RESID 35 (T): H 9.579 9.579 8.910 0.669 RESID 36 (D): N 120.847 120.847 119.624 1.223 RESID 36 (D): HA 4.492 4.492 4.562 -0.070 RESID 36 (D): C 176.203 176.203 176.821 -0.618 RESID 36 (D): CA 57.693 57.693 56.129 1.565 RESID 36 (D): CB 40.824 40.824 40.689 0.135 RESID 36 (D): H 9.591 9.591 8.994 0.597 RESID 37 (N): N 114.763 114.763 117.424 -2.661 RESID 37 (N): HA 4.717 4.717 4.766 -0.049 RESID 37 (N): C 176.169 176.169 176.150 0.019 RESID 37 (N): CA 52.621 52.621 52.870 -0.249 RESID 37 (N): CB 37.567 37.567 38.968 -1.401 RESID 37 (N): H 7.840 7.840 7.678 0.162 RESID 38 (G): N 108.761 108.761 108.683 0.078 RESID 38 (G): C 174.400 174.400 174.226 0.174 RESID 38 (G): CA 45.100 45.100 45.328 -0.228 RESID 38 (G): H 8.529 8.529 7.903 0.626 RESID 39 (E): N 120.688 120.688 121.682 -0.994 RESID 39 (E): HA 4.123 4.123 4.219 -0.096 RESID 39 (E): C 174.240 174.240 175.979 -1.739 RESID 39 (E): CA 57.736 57.736 56.315 1.421 RESID 39 (E): CB 31.146 31.146 29.965 1.181 RESID 39 (E): H 7.169 7.169 7.982 -0.813 RESID 40 (E): N 118.428 118.428 124.616 -6.188 RESID 40 (E): HA 5.611 5.611 5.282 0.329 RESID 40 (E): C 175.971 175.971 175.577 0.394 RESID 40 (E): CA 54.260 54.260 55.452 -1.192 RESID 40 (E): CB 33.358 33.358 31.664 1.694 RESID 40 (E): H 7.904 7.904 8.593 -0.689 RESID 41 (F): N 119.780 119.780 123.359 -3.579 RESID 41 (F): HA 4.748 4.748 4.899 -0.151 RESID 41 (F): H 9.195 9.195 9.406 -0.211 RESID 42 (E): N 121.875 121.875 120.384 1.491 RESID 42 (E): HA 5.099 5.099 5.266 -0.167 RESID 42 (E): C 176.519 176.519 175.705 0.814 RESID 42 (E): CA 55.311 55.311 55.666 -0.355 RESID 42 (E): CB 31.526 31.526 31.540 -0.014 RESID 42 (E): H 8.750 8.750 8.884 -0.134 RESID 43 (V): N 127.451 127.451 123.907 3.544 RESID 43 (V): HA 4.471 4.471 4.480 -0.009 RESID 43 (V): CA 59.164 59.164 58.662 0.502 RESID 43 (V): CB 36.059 36.059 33.721 2.338 RESID 43 (V): H 9.404 9.404 9.141 0.263 RESID 44 (P): HA 5.188 5.188 4.661 0.527 RESID 44 (P): C 176.234 176.234 175.939 0.295 RESID 44 (P): CA 61.310 61.310 63.072 -1.762 RESID 44 (P): CB 32.386 32.386 31.891 0.495 RESID 45 (F): N 119.984 119.984 123.419 -3.435 RESID 45 (F): HA 4.597 4.597 4.728 -0.131 RESID 45 (F): H 8.904 8.904 9.196 -0.292 RESID 46 (A): N 123.127 123.127 124.650 -1.523 RESID 46 (A): HA 4.457 4.457 4.534 -0.077 RESID 46 (A): C 178.306 178.306 177.842 0.464 RESID 46 (A): CA 52.310 52.310 50.760 1.550 RESID 46 (A): CB 19.768 19.768 20.727 -0.959 RESID 46 (A): H 8.698 8.698 8.243 0.455 RESID 47 (D): N 119.553 119.553 120.691 -1.138 RESID 47 (D): HA 4.317 4.317 4.394 -0.077 RESID 47 (D): C 175.925 175.925 176.975 -1.050 RESID 47 (D): CA 56.533 56.533 56.792 -0.259 RESID 47 (D): CB 40.999 40.999 41.082 -0.083 RESID 47 (D): H 8.581 8.581 8.488 0.093 RESID 48 (D): N 115.591 115.591 118.406 -2.815 RESID 48 (D): HA 4.559 4.559 4.596 -0.037 RESID 48 (D): C 175.786 175.786 176.053 -0.267 RESID 48 (D): CA 53.108 53.108 54.447 -1.339 RESID 48 (D): CB 40.032 40.032 41.237 -1.205 RESID 48 (D): H 8.267 8.267 8.536 -0.269 RESID 49 (A): N 122.557 122.557 121.446 1.111 RESID 49 (A): HA 4.372 4.372 4.636 -0.264 RESID 49 (A): C 177.382 177.382 175.276 2.106 RESID 49 (A): CA 52.025 52.025 51.440 0.585 RESID 49 (A): CB 20.826 20.826 21.268 -0.442 RESID 49 (A): H 7.406 7.406 7.641 -0.235 RESID 50 (E): N 120.785 120.785 116.633 4.152 RESID 50 (E): HA 4.223 4.223 4.434 -0.211 RESID 50 (E): C 175.524 175.524 174.903 0.621 RESID 50 (E): CA 55.425 55.425 54.775 0.650 RESID 50 (E): CB 30.153 30.153 32.045 -1.892 RESID 50 (E): H 8.220 8.220 8.347 -0.127 RESID 51 (I): N 127.057 127.057 120.989 6.068 RESID 51 (I): HA 3.512 3.512 3.569 -0.057 RESID 51 (I): CA 57.945 57.945 57.140 0.805 RESID 51 (I): CB 37.480 37.480 35.837 1.643 RESID 51 (I): H 8.182 8.182 8.218 -0.036 RESID 52 (P): HA 4.714 4.714 4.574 0.140 RESID 52 (P): C 177.921 177.921 178.609 -0.688 RESID 52 (P): CA 62.258 62.258 62.475 -0.217 RESID 52 (P): CB 32.985 32.985 32.961 0.024 RESID 53 (G): N 107.334 107.334 107.693 -0.359 RESID 53 (G): C 174.372 174.372 174.332 0.040 RESID 53 (G): CA 46.713 46.713 47.071 -0.358 RESID 53 (G): H 8.894 8.894 8.904 -0.010 RESID 54 (T): N 110.577 110.577 109.568 1.009 RESID 54 (T): HA 5.668 5.668 5.108 0.560 RESID 54 (T): C 172.778 172.778 173.138 -0.360 RESID 54 (T): CA 59.297 59.297 60.717 -1.420 RESID 54 (T): CB 72.778 72.778 71.732 1.046 RESID 54 (T): H 7.669 7.669 7.661 0.008 RESID 55 (W): N 120.997 120.997 122.410 -1.413 RESID 55 (W): HA 4.450 4.450 4.779 -0.329 RESID 55 (W): C 174.283 174.283 173.632 0.651 RESID 55 (W): CA 56.208 56.208 56.727 -0.519 RESID 55 (W): CB 31.498 31.498 32.441 -0.944 RESID 55 (W): H 8.175 8.175 8.941 -0.766 RESID 56 (L): N 130.472 130.472 125.709 4.763 RESID 56 (L): HA 4.187 4.187 4.169 0.018 RESID 56 (L): C 175.164 175.164 176.522 -1.358 RESID 56 (L): CA 54.689 54.689 55.573 -0.884 RESID 56 (L): CB 39.940 39.940 42.188 -2.248 RESID 56 (L): H 7.372 7.372 7.711 -0.339 RESID 57 (C): N 125.569 125.569 122.878 2.691 RESID 57 (C): HA 4.304 4.304 4.492 -0.188 RESID 57 (C): CA 59.968 59.968 57.355 2.613 RESID 57 (C): CB 29.133 29.133 30.030 -0.897 RESID 57 (C): H 8.121 8.121 8.710 -0.589 RESID 58 (R): HA 3.998 3.998 3.837 0.161 RESID 58 (R): C 175.571 175.571 176.255 -0.684 RESID 58 (R): CA 58.250 58.250 58.595 -0.345 RESID 58 (R): CB 29.992 29.992 29.656 0.336 RESID 59 (N): N 114.999 114.999 116.416 -1.417 RESID 59 (N): HA 4.624 4.624 4.488 0.136 RESID 59 (N): C 175.929 175.929 176.159 -0.230 RESID 59 (N): CA 52.391 52.391 53.253 -0.862 RESID 59 (N): CB 37.672 37.672 38.337 -0.665 RESID 59 (N): H 6.928 6.928 6.771 0.157 RESID 60 (G): N 107.329 107.329 106.232 1.097 RESID 60 (G): C 173.345 173.345 173.464 -0.119 RESID 60 (G): CA 45.277 45.277 45.136 0.141 RESID 60 (G): H 8.230 8.230 7.803 0.427 RESID 61 (M): N 118.228 118.228 119.129 -0.901 RESID 61 (M): HA 4.548 4.548 4.667 -0.119 RESID 61 (M): C 174.356 174.356 174.683 -0.327 RESID 61 (M): CA 54.209 54.209 52.944 1.265 RESID 61 (M): CB 35.036 35.036 35.206 -0.171 RESID 61 (M): H 7.399 7.399 7.473 -0.074 RESID 62 (E): N 121.898 121.898 123.494 -1.596 RESID 62 (E): HA 4.511 4.511 4.181 0.330 RESID 62 (E): CA 56.573 56.573 56.690 -0.117 RESID 62 (E): CB 30.516 30.516 29.746 0.770 RESID 62 (E): H 8.736 8.736 8.775 -0.039 RESID 63 (G): N 116.874 116.874 114.356 2.518 RESID 63 (G): C 172.166 172.166 173.535 -1.369 RESID 63 (G): CA 44.281 44.281 44.452 -0.171 RESID 63 (G): H 9.780 9.780 8.725 1.055 RESID 64 (T): N 116.937 116.937 119.423 -2.486 RESID 64 (T): HA 5.059 5.059 4.838 0.221 RESID 64 (T): C 174.688 174.688 174.166 0.522 RESID 64 (T): CA 61.917 61.917 62.146 -0.229 RESID 64 (T): CB 70.939 70.939 71.399 -0.460 RESID 64 (T): H 8.816 8.816 8.893 -0.077 RESID 65 (L): N 129.791 129.791 131.073 -1.282 RESID 65 (L): HA 3.785 3.785 3.997 -0.212 RESID 65 (L): C 176.585 176.585 176.026 0.559 RESID 65 (L): CA 56.115 56.115 55.377 0.738 RESID 65 (L): CB 43.242 43.242 42.213 1.029 RESID 65 (L): H 8.185 8.185 8.572 -0.387 RESID 66 (I): N 127.678 127.678 123.048 4.630 RESID 66 (I): HA 4.128 4.128 4.607 -0.479 RESID 66 (I): C 175.698 175.698 174.768 0.930 RESID 66 (I): CA 60.945 60.945 58.576 2.369 RESID 66 (I): CB 38.591 38.591 41.441 -2.850 RESID 66 (I): H 8.712 8.712 8.277 0.435 RESID 67 (E): N 126.146 126.146 121.480 4.666 RESID 67 (E): HA 4.309 4.309 4.157 0.152 RESID 67 (E): C 176.557 176.557 175.786 0.771 RESID 67 (E): CA 56.551 56.551 57.081 -0.530 RESID 67 (E): CB 31.051 31.051 29.025 2.026 RESID 67 (E): H 8.389 8.389 8.584 -0.195 RESID 68 (G): N 109.660 109.660 111.580 -1.920 RESID 68 (G): C 173.461 173.461 174.688 -1.227 RESID 68 (G): CA 45.184 45.184 45.503 -0.319 RESID 68 (G): H 8.336 8.336 8.448 -0.112 RESID 69 (D): N 120.238 120.238 121.764 -1.526 RESID 69 (D): HA 4.626 4.626 4.809 -0.183 RESID 69 (D): C 175.943 175.943 175.112 0.831 RESID 69 (D): CA 54.172 54.172 52.557 1.615 RESID 69 (D): CB 41.340 41.340 39.767 1.573 RESID 69 (D): H 8.230 8.230 8.500 -0.270 RESID 70 (L): N 123.251 123.251 120.669 2.582 RESID 70 (L): HA 4.617 4.617 4.398 0.219 RESID 70 (L): CA 52.960 52.960 53.563 -0.604 RESID 70 (L): CB 42.082 42.082 41.880 0.202 RESID 70 (L): H 8.119 8.119 7.304 0.815 RESID 71 (P): C 176.637 176.637 176.611 0.026 RESID 71 (P): CA 62.920 62.920 64.309 -1.389 RESID 71 (P): CB 32.045 32.045 32.150 -0.105 RESID 72 (E): N 121.854 121.854 117.526 4.328 RESID 72 (E): HA 4.536 4.536 4.703 -0.167 RESID 72 (E): CA 54.700 54.700 54.080 0.620 RESID 72 (E): CB 29.932 29.932 30.268 -0.336 RESID 72 (E): H 8.292 8.292 8.042 0.250 RESID 73 (P): HA 4.432 4.432 4.452 -0.020 RESID 73 (P): C 177.042 177.042 176.541 0.501 RESID 73 (P): CA 63.552 63.552 62.707 0.845 RESID 73 (P): CB 32.034 32.034 29.944 2.090 RESID 74 (K): N 120.562 120.562 122.644 -2.082 RESID 74 (K): HA 4.284 4.284 4.291 -0.007 RESID 74 (K): C 176.581 176.581 176.089 0.492 RESID 74 (K): CA 56.258 56.258 56.021 0.237 RESID 74 (K): CB 32.876 32.876 31.289 1.587 RESID 74 (K): H 8.336 8.336 8.073 0.263 RESID 75 (K): N 122.512 122.512 120.731 1.781 RESID 75 (K): HA 4.358 4.358 4.413 -0.055 RESID 75 (K): CA 56.163 56.163 55.942 0.221 RESID 75 (K): CB 33.111 33.111 33.439 -0.328 RESID 75 (K): H 8.208 8.208 7.770 0.438 RESID 76 (V): N 121.638 121.638 121.813 -0.175 RESID 76 (V): HA 4.116 4.116 4.322 -0.206 RESID 76 (V): C 175.802 175.802 175.042 0.760 RESID 76 (V): CA 62.002 62.002 61.272 0.730 RESID 76 (V): CB 33.053 33.053 32.751 0.302 RESID 76 (V): H 8.076 8.076 7.664 0.412 RESID 77 (K): N 127.091 127.091 126.650 0.441 RESID 77 (K): HA 4.639 4.639 4.847 -0.208 RESID 77 (K): CA 53.971 53.971 53.954 0.017 RESID 77 (K): CB 32.666 32.666 32.638 0.028 RESID 77 (K): H 8.383 8.383 8.222 0.161 RESID 79 (P): C 176.060 176.060 176.084 -0.024 RESID 79 (P): CA 63.267 63.267 63.294 -0.027 RESID 79 (P): CB 31.907 31.907 32.090 -0.183 N HA C CA CB H RESID 3 (A): -2.447 -0.056 ----- 0.882 -0.316 -0.018 RESID 4 (D): -0.404 0.246 1.001 -0.005 0.745 -0.561 RESID 5 (R): 0.375 0.194 0.468 -0.028 -0.218 -0.238 RESID 6 (V): -2.705 -0.489 2.211 1.916 -1.407 -0.585 RESID 7 (L): -0.571 -0.422 0.281 1.005 -0.999 -0.085 RESID 8 (R): 0.753 0.374 2.238 0.050 1.251 -0.418 RESID 9 (G): 3.203 ----- -0.896 1.207 ----- 0.202 RESID 10 (S): -0.302 0.550 0.685 -0.286 2.386 -0.156 RESID 11 (R): 4.978 -0.340 0.253 0.383 0.171 0.244 RESID 12 (L): 1.489 0.064 -0.066 -1.082 -0.472 0.099 RESID 13 (G): 5.228 ----- 0.982 -0.007 ----- 0.939 RESID 14 (A): 0.915 -0.137 -0.133 0.905 1.891 -0.427 RESID 15 (V): 5.263 0.239 -0.661 -1.724 1.091 0.946 RESID 16 (S): 6.858 -0.040 0.624 -0.286 0.452 0.588 RESID 17 (Y): 4.211 -0.207 ----- ----- ----- 1.255 RESID 18 (E): 0.867 0.061 0.821 -0.309 2.545 -0.854 RESID 19 (T): 3.142 0.285 1.046 -1.581 2.060 0.221 RESID 20 (D): 4.742 0.351 0.941 -0.509 0.700 -0.418 RESID 21 (R): -3.169 -0.495 -0.157 0.489 -1.342 -0.189 RESID 22 (N): -0.117 -0.073 ----- -0.657 -1.187 -1.293 RESID 24 (D): 0.719 -1.065 -0.759 1.696 -1.747 0.340 RESID 25 (L): -1.815 -0.159 0.966 0.149 1.869 -0.548 RESID 26 (A): -0.199 -0.152 ----- -0.599 -2.141 0.260 RESID 27 (P): ----- -0.214 1.166 0.096 2.172 ----- RESID 28 (R): 0.377 -0.390 1.556 0.784 -1.627 0.300 RESID 29 (Q): 2.143 -0.353 -0.378 -0.074 -1.255 -0.106 RESID 30 (I): -2.526 0.060 0.178 0.605 2.493 -0.588 RESID 31 (A): 0.336 -0.056 -1.160 -0.275 1.883 -0.215 RESID 32 (R): 2.545 -0.119 -1.384 -0.269 -1.133 0.187 RESID 33 (Y): 1.216 -0.192 ----- ----- ----- -0.634 RESID 34 (R): -3.242 0.710 ----- -0.795 0.992 -0.218 RESID 35 (T): -0.125 0.469 ----- 0.360 0.391 0.669 RESID 36 (D): 1.223 -0.070 -0.618 1.565 0.135 0.597 RESID 37 (N): -2.661 -0.049 0.019 -0.249 -1.401 0.162 RESID 38 (G): 0.078 ----- 0.174 -0.228 ----- 0.626 RESID 39 (E): -0.994 -0.096 -1.739 1.421 1.181 -0.813 RESID 40 (E): -6.188 0.329 0.394 -1.192 1.694 -0.689 RESID 41 (F): -3.579 -0.151 ----- ----- ----- -0.211 RESID 42 (E): 1.491 -0.167 0.814 -0.355 -0.014 -0.134 RESID 43 (V): 3.544 -0.009 ----- 0.502 2.338 0.263 RESID 44 (P): ----- 0.527 0.295 -1.762 0.495 ----- RESID 45 (F): -3.435 -0.131 ----- ----- ----- -0.292 RESID 46 (A): -1.523 -0.077 0.464 1.550 -0.959 0.455 RESID 47 (D): -1.138 -0.077 -1.050 -0.259 -0.083 0.093 RESID 48 (D): -2.815 -0.037 -0.267 -1.339 -1.205 -0.269 RESID 49 (A): 1.111 -0.264 2.106 0.585 -0.442 -0.235 RESID 50 (E): 4.152 -0.211 0.621 0.650 -1.892 -0.127 RESID 51 (I): 6.068 -0.057 ----- 0.805 1.643 -0.036 RESID 52 (P): ----- 0.140 -0.688 -0.217 0.024 ----- RESID 53 (G): -0.359 ----- 0.040 -0.358 ----- -0.010 RESID 54 (T): 1.009 0.560 -0.360 -1.420 1.046 0.008 RESID 55 (W): -1.413 -0.329 0.651 -0.519 -0.944 -0.766 RESID 56 (L): 4.763 0.018 -1.358 -0.884 -2.248 -0.339 RESID 57 (C): 2.691 -0.188 ----- 2.613 -0.897 -0.589 RESID 58 (R): ----- 0.161 -0.684 -0.345 0.336 ----- RESID 59 (N): -1.417 0.136 -0.230 -0.862 -0.665 0.157 RESID 60 (G): 1.097 ----- -0.119 0.141 ----- 0.427 RESID 61 (M): -0.901 -0.119 -0.327 1.265 -0.171 -0.074 RESID 62 (E): -1.596 0.330 ----- -0.117 0.770 -0.039 RESID 63 (G): 2.518 ----- -1.369 -0.171 ----- 1.055 RESID 64 (T): -2.486 0.221 0.522 -0.229 -0.460 -0.077 RESID 65 (L): -1.282 -0.212 0.559 0.738 1.029 -0.387 RESID 66 (I): 4.630 -0.479 0.930 2.369 -2.850 0.435 RESID 67 (E): 4.666 0.152 0.771 -0.530 2.026 -0.195 RESID 68 (G): -1.920 ----- -1.227 -0.319 ----- -0.112 RESID 69 (D): -1.526 -0.183 0.831 1.615 1.573 -0.270 RESID 70 (L): 2.582 0.219 ----- -0.604 0.202 0.815 RESID 71 (P): ----- ----- 0.026 -1.389 -0.105 ----- RESID 72 (E): 4.328 -0.167 ----- 0.620 -0.336 0.250 RESID 73 (P): ----- -0.020 0.501 0.845 2.090 ----- RESID 74 (K): -2.082 -0.007 0.492 0.237 1.587 0.263 RESID 75 (K): 1.781 -0.055 ----- 0.221 -0.328 0.438 RESID 76 (V): -0.175 -0.206 0.760 0.730 0.302 0.412 RESID 77 (K): 0.441 -0.208 ----- 0.017 0.028 0.161 RESID 79 (P): ----- ----- -0.024 -0.027 -0.183 ----- DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 68 Average Difference: -0.624 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 66 Average Difference: 0.032 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 59 Average Difference: -0.198 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 72 Average Difference: -0.116 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 64 Average Difference: -0.196 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 68 Average Difference: 0.005 +/- 0.489 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.266 1.074 RESID 2 (M): CA 56.327 56.327 56.096 0.231 RESID 3 (A): N 124.076 124.076 120.973 3.103 RESID 3 (A): HA 4.281 4.281 3.900 0.381 RESID 3 (A): CA 53.025 53.025 52.427 0.598 RESID 3 (A): CB 19.086 19.086 17.962 1.124 RESID 3 (A): H 8.326 8.326 8.012 0.314 RESID 4 (D): N 118.673 118.673 117.916 0.757 RESID 4 (D): HA 4.549 4.549 4.483 0.066 RESID 4 (D): C 176.499 176.499 175.701 0.798 RESID 4 (D): CA 54.797 54.797 54.207 0.590 RESID 4 (D): CB 41.188 41.188 41.502 -0.314 RESID 4 (D): H 8.049 8.049 8.229 -0.180 RESID 5 (R): N 120.383 120.383 120.946 -0.563 RESID 5 (R): HA 4.308 4.308 4.720 -0.412 RESID 5 (R): C 176.469 176.469 175.058 1.411 RESID 5 (R): CA 56.584 56.584 55.710 0.874 RESID 5 (R): CB 30.752 30.752 31.809 -1.057 RESID 5 (R): H 8.058 8.058 8.450 -0.392 RESID 6 (V): N 120.669 120.669 119.381 1.288 RESID 6 (V): HA 4.059 4.059 4.600 -0.541 RESID 6 (V): C 176.285 176.285 174.935 1.350 RESID 6 (V): CA 62.747 62.747 60.889 1.858 RESID 6 (V): CB 32.600 32.600 33.824 -1.224 RESID 6 (V): H 8.020 8.020 8.589 -0.569 RESID 7 (L): N 125.547 125.547 120.200 5.347 RESID 7 (L): HA 4.362 4.362 4.589 -0.227 RESID 7 (L): C 177.360 177.360 175.928 1.432 RESID 7 (L): CA 55.196 55.196 54.403 0.793 RESID 7 (L): CB 42.304 42.304 42.851 -0.547 RESID 7 (L): H 8.235 8.235 8.142 0.093 RESID 8 (R): N 121.734 121.734 121.007 0.727 RESID 8 (R): HA 4.345 4.345 4.484 -0.139 RESID 8 (R): C 177.802 177.802 176.269 1.533 RESID 8 (R): CA 56.374 56.374 55.757 0.617 RESID 8 (R): CB 30.841 30.841 31.064 -0.223 RESID 8 (R): H 8.280 8.280 8.546 -0.266 RESID 9 (G): N 109.647 109.647 109.953 -0.306 RESID 9 (G): C 174.225 174.225 175.471 -1.246 RESID 9 (G): CA 45.347 45.347 44.237 1.110 RESID 9 (G): H 8.354 8.354 8.465 -0.111 RESID 10 (S): N 115.620 115.620 116.943 -1.323 RESID 10 (S): HA 4.475 4.475 4.199 0.276 RESID 10 (S): C 174.691 174.691 175.999 -1.308 RESID 10 (S): CA 58.446 58.446 60.508 -2.062 RESID 10 (S): CB 64.049 64.049 63.064 0.985 RESID 10 (S): H 8.185 8.185 8.859 -0.674 RESID 11 (R): N 122.715 122.715 121.472 1.243 RESID 11 (R): HA 4.383 4.383 4.172 0.211 RESID 11 (R): C 176.278 176.278 177.741 -1.463 RESID 11 (R): CA 56.181 56.181 56.964 -0.783 RESID 11 (R): CB 30.590 30.590 28.873 1.717 RESID 11 (R): H 8.386 8.386 8.200 0.186 RESID 12 (L): N 122.775 122.775 119.671 3.104 RESID 12 (L): HA 4.371 4.371 4.081 0.290 RESID 12 (L): C 176.823 176.823 177.725 -0.902 RESID 12 (L): CA 55.429 55.429 55.903 -0.474 RESID 12 (L): CB 42.347 42.347 42.105 0.242 RESID 12 (L): H 8.217 8.217 7.677 0.540 RESID 13 (G): N 109.772 109.772 107.251 2.521 RESID 13 (G): C 173.740 173.740 174.264 -0.524 RESID 13 (G): CA 45.250 45.250 45.002 0.248 RESID 13 (G): H 8.338 8.338 7.794 0.544 RESID 14 (A): N 123.692 123.692 123.702 -0.010 RESID 14 (A): HA 4.376 4.376 4.191 0.185 RESID 14 (A): C 177.684 177.684 177.827 -0.143 RESID 14 (A): CA 52.454 52.454 52.346 0.108 RESID 14 (A): CB 19.439 19.439 19.202 0.237 RESID 14 (A): H 8.047 8.047 8.299 -0.252 RESID 15 (V): N 118.835 118.835 118.760 0.075 RESID 15 (V): HA 4.138 4.138 3.955 0.183 RESID 15 (V): C 175.925 175.925 175.141 0.784 RESID 15 (V): CA 62.021 62.021 63.597 -1.576 RESID 15 (V): CB 33.019 33.019 30.544 2.475 RESID 15 (V): H 8.042 8.042 8.317 -0.275 RESID 16 (S): N 118.794 118.794 116.404 2.390 RESID 16 (S): HA 4.475 4.475 4.868 -0.393 RESID 16 (S): C 174.069 174.069 172.857 1.212 RESID 16 (S): CA 57.828 57.828 58.155 -0.327 RESID 16 (S): CB 64.013 64.013 63.943 0.070 RESID 16 (S): H 8.219 8.219 8.000 0.219 RESID 17 (Y): N 122.260 122.260 120.449 1.811 RESID 17 (Y): HA 4.652 4.652 4.868 -0.216 RESID 17 (Y): H 8.199 8.199 7.587 0.612 RESID 18 (E): N 121.782 121.782 120.499 1.283 RESID 18 (E): HA 4.327 4.327 4.355 -0.028 RESID 18 (E): C 176.661 176.661 176.902 -0.241 RESID 18 (E): CA 56.717 56.717 56.795 -0.078 RESID 18 (E): CB 30.423 30.423 29.594 0.829 RESID 18 (E): H 8.383 8.383 8.851 -0.468 RESID 19 (T): N 114.132 114.132 115.021 -0.889 RESID 19 (T): HA 4.325 4.325 4.273 0.052 RESID 19 (T): C 174.397 174.397 174.538 -0.141 RESID 19 (T): CA 62.085 62.085 63.327 -1.242 RESID 19 (T): CB 69.671 69.671 68.960 0.710 RESID 19 (T): H 8.079 8.079 8.378 -0.299 RESID 20 (D): N 122.401 122.401 121.567 0.834 RESID 20 (D): HA 4.628 4.628 4.781 -0.153 RESID 20 (D): C 176.376 176.376 175.506 0.870 RESID 20 (D): CA 54.433 54.433 54.438 -0.006 RESID 20 (D): CB 41.196 41.196 42.026 -0.830 RESID 20 (D): H 8.321 8.321 8.011 0.310 RESID 21 (R): N 121.010 121.010 120.761 0.249 RESID 21 (R): HA 4.299 4.299 4.616 -0.317 RESID 21 (R): C 176.202 176.202 175.957 0.245 RESID 21 (R): CA 56.330 56.330 54.836 1.494 RESID 21 (R): CB 30.620 30.620 32.220 -1.600 RESID 21 (R): H 8.189 8.189 8.396 -0.207 RESID 22 (N): N 118.684 118.684 119.157 -0.473 RESID 22 (N): HA 4.665 4.665 4.929 -0.264 RESID 22 (N): CA 53.427 53.427 52.839 0.588 RESID 22 (N): CB 38.740 38.740 38.711 0.029 RESID 22 (N): H 8.373 8.373 8.660 -0.287 RESID 24 (D): N 120.787 120.787 119.248 1.539 RESID 24 (D): HA 4.579 4.579 4.838 -0.259 RESID 24 (D): C 176.115 176.115 174.731 1.384 RESID 24 (D): CA 54.648 54.648 53.894 0.754 RESID 24 (D): CB 41.104 41.104 43.481 -2.377 RESID 24 (D): H 8.309 8.309 8.406 -0.097 RESID 25 (L): N 121.597 121.597 120.877 0.720 RESID 25 (L): HA 4.347 4.347 4.759 -0.412 RESID 25 (L): C 176.751 176.751 175.659 1.092 RESID 25 (L): CA 54.849 54.849 54.506 0.343 RESID 25 (L): CB 42.389 42.389 43.876 -1.487 RESID 25 (L): H 8.070 8.070 8.353 -0.283 RESID 26 (A): N 125.667 125.667 125.869 -0.202 RESID 26 (A): HA 4.580 4.580 4.806 -0.226 RESID 26 (A): CA 50.520 50.520 50.809 -0.289 RESID 26 (A): CB 18.271 18.271 19.659 -1.388 RESID 26 (A): H 8.084 8.084 8.059 0.025 RESID 27 (P): HA 4.445 4.445 4.467 -0.022 RESID 27 (P): C 176.611 176.611 175.204 1.407 RESID 27 (P): CA 63.123 63.123 63.262 -0.139 RESID 27 (P): CB 32.032 32.032 29.558 2.474 RESID 28 (R): N 120.415 120.415 120.040 0.375 RESID 28 (R): HA 4.590 4.590 4.822 -0.232 RESID 28 (R): C 176.078 176.078 175.162 0.916 RESID 28 (R): CA 55.478 55.478 54.259 1.219 RESID 28 (R): CB 32.064 32.064 32.541 -0.477 RESID 28 (R): H 8.304 8.304 8.102 0.202 RESID 29 (Q): N 119.910 119.910 120.281 -0.371 RESID 29 (Q): HA 4.607 4.607 4.744 -0.137 RESID 29 (Q): C 174.364 174.364 174.823 -0.459 RESID 29 (Q): CA 54.864 54.864 54.579 0.285 RESID 29 (Q): CB 31.310 31.310 31.030 0.280 RESID 29 (Q): H 8.740 8.740 8.921 -0.181 RESID 30 (I): N 122.866 122.866 126.264 -3.398 RESID 30 (I): HA 4.607 4.607 4.468 0.139 RESID 30 (I): C 175.085 175.085 175.133 -0.048 RESID 30 (I): CA 59.582 59.582 59.193 0.389 RESID 30 (I): CB 38.900 38.900 35.995 2.905 RESID 30 (I): H 8.423 8.423 9.034 -0.611 RESID 31 (A): N 131.578 131.578 131.415 0.163 RESID 31 (A): HA 4.580 4.580 4.643 -0.062 RESID 31 (A): C 174.794 174.794 176.099 -1.305 RESID 31 (A): CA 50.483 50.483 50.600 -0.117 RESID 31 (A): CB 23.290 23.290 21.298 1.992 RESID 31 (A): H 8.805 8.805 8.946 -0.141 RESID 32 (R): N 120.518 120.518 119.139 1.379 RESID 32 (R): HA 5.457 5.457 5.571 -0.114 RESID 32 (R): C 173.912 173.912 175.442 -1.530 RESID 32 (R): CA 54.364 54.364 54.676 -0.312 RESID 32 (R): CB 33.477 33.477 33.793 -0.316 RESID 32 (R): H 8.285 8.285 8.590 -0.305 RESID 33 (Y): N 120.036 120.036 119.488 0.548 RESID 33 (Y): HA 5.015 5.015 5.243 -0.228 RESID 33 (Y): H 8.908 8.908 9.472 -0.564 RESID 34 (R): N 121.138 121.138 123.295 -2.157 RESID 34 (R): HA 5.830 5.830 5.215 0.615 RESID 34 (R): CA 54.008 54.008 54.629 -0.621 RESID 34 (R): CB 34.196 34.196 33.544 0.652 RESID 34 (R): H 8.932 8.932 9.181 -0.249 RESID 35 (T): N 119.525 119.525 119.024 0.501 RESID 35 (T): HA 5.060 5.060 4.761 0.299 RESID 35 (T): CA 61.364 61.364 60.481 0.883 RESID 35 (T): CB 70.537 70.537 70.086 0.451 RESID 35 (T): H 9.579 9.579 9.008 0.571 RESID 36 (D): N 120.847 120.847 120.121 0.726 RESID 36 (D): HA 4.492 4.492 4.584 -0.092 RESID 36 (D): C 176.203 176.203 176.714 -0.511 RESID 36 (D): CA 57.693 57.693 56.267 1.426 RESID 36 (D): CB 40.824 40.824 40.722 0.102 RESID 36 (D): H 9.591 9.591 8.954 0.637 RESID 37 (N): N 114.763 114.763 116.071 -1.308 RESID 37 (N): HA 4.717 4.717 4.808 -0.091 RESID 37 (N): C 176.169 176.169 176.382 -0.213 RESID 37 (N): CA 52.621 52.621 52.677 -0.056 RESID 37 (N): CB 37.567 37.567 38.711 -1.144 RESID 37 (N): H 7.840 7.840 7.728 0.112 RESID 38 (G): N 108.761 108.761 108.441 0.320 RESID 38 (G): C 174.400 174.400 174.507 -0.107 RESID 38 (G): CA 45.100 45.100 45.271 -0.171 RESID 38 (G): H 8.529 8.529 7.927 0.602 RESID 39 (E): N 120.688 120.688 122.328 -1.640 RESID 39 (E): HA 4.123 4.123 4.211 -0.088 RESID 39 (E): C 174.240 174.240 175.853 -1.613 RESID 39 (E): CA 57.736 57.736 56.441 1.295 RESID 39 (E): CB 31.146 31.146 29.791 1.355 RESID 39 (E): H 7.169 7.169 7.997 -0.828 RESID 40 (E): N 118.428 118.428 124.411 -5.983 RESID 40 (E): HA 5.611 5.611 5.360 0.251 RESID 40 (E): C 175.971 175.971 175.586 0.385 RESID 40 (E): CA 54.260 54.260 55.397 -1.137 RESID 40 (E): CB 33.358 33.358 31.921 1.437 RESID 40 (E): H 7.904 7.904 8.601 -0.697 RESID 41 (F): N 119.780 119.780 123.292 -3.512 RESID 41 (F): HA 4.748 4.748 4.879 -0.131 RESID 41 (F): H 9.195 9.195 9.178 0.017 RESID 42 (E): N 121.875 121.875 120.199 1.676 RESID 42 (E): HA 5.099 5.099 5.200 -0.101 RESID 42 (E): C 176.519 176.519 175.922 0.597 RESID 42 (E): CA 55.311 55.311 55.807 -0.496 RESID 42 (E): CB 31.526 31.526 31.225 0.301 RESID 42 (E): H 8.750 8.750 8.853 -0.103 RESID 43 (V): N 127.451 127.451 125.001 2.450 RESID 43 (V): HA 4.471 4.471 4.503 -0.032 RESID 43 (V): CA 59.164 59.164 59.470 -0.306 RESID 43 (V): CB 36.059 36.059 34.092 1.967 RESID 43 (V): H 9.404 9.404 9.285 0.119 RESID 44 (P): HA 5.188 5.188 4.602 0.586 RESID 44 (P): C 176.234 176.234 175.679 0.555 RESID 44 (P): CA 61.310 61.310 62.882 -1.572 RESID 44 (P): CB 32.386 32.386 31.882 0.504 RESID 45 (F): N 119.984 119.984 123.995 -4.011 RESID 45 (F): HA 4.597 4.597 4.602 -0.005 RESID 45 (F): H 8.904 8.904 8.958 -0.054 RESID 46 (A): N 123.127 123.127 125.867 -2.740 RESID 46 (A): HA 4.457 4.457 4.406 0.051 RESID 46 (A): C 178.306 178.306 178.324 -0.018 RESID 46 (A): CA 52.310 52.310 50.918 1.392 RESID 46 (A): CB 19.768 19.768 19.923 -0.155 RESID 46 (A): H 8.698 8.698 8.315 0.383 RESID 47 (D): N 119.553 119.553 119.989 -0.436 RESID 47 (D): HA 4.317 4.317 4.413 -0.096 RESID 47 (D): C 175.925 175.925 177.861 -1.936 RESID 47 (D): CA 56.533 56.533 56.883 -0.350 RESID 47 (D): CB 40.999 40.999 40.305 0.694 RESID 47 (D): H 8.581 8.581 8.821 -0.240 RESID 48 (D): N 115.591 115.591 120.141 -4.550 RESID 48 (D): HA 4.559 4.559 4.564 -0.005 RESID 48 (D): C 175.786 175.786 175.321 0.465 RESID 48 (D): CA 53.108 53.108 54.391 -1.283 RESID 48 (D): CB 40.032 40.032 41.216 -1.184 RESID 48 (D): H 8.267 8.267 8.528 -0.261 RESID 49 (A): N 122.557 122.557 120.904 1.653 RESID 49 (A): HA 4.372 4.372 4.707 -0.335 RESID 49 (A): C 177.382 177.382 175.069 2.313 RESID 49 (A): CA 52.025 52.025 51.403 0.622 RESID 49 (A): CB 20.826 20.826 22.184 -1.358 RESID 49 (A): H 7.406 7.406 7.691 -0.285 RESID 50 (E): N 120.785 120.785 118.926 1.859 RESID 50 (E): HA 4.223 4.223 4.438 -0.215 RESID 50 (E): C 175.524 175.524 174.969 0.555 RESID 50 (E): CA 55.425 55.425 54.264 1.161 RESID 50 (E): CB 30.153 30.153 32.552 -2.399 RESID 50 (E): H 8.220 8.220 8.458 -0.238 RESID 51 (I): N 127.057 127.057 123.483 3.574 RESID 51 (I): HA 3.512 3.512 3.302 0.210 RESID 51 (I): CA 57.945 57.945 58.202 -0.257 RESID 51 (I): CB 37.480 37.480 35.705 1.775 RESID 51 (I): H 8.182 8.182 8.192 -0.010 RESID 52 (P): HA 4.714 4.714 4.579 0.135 RESID 52 (P): C 177.921 177.921 177.265 0.656 RESID 52 (P): CA 62.258 62.258 62.545 -0.287 RESID 52 (P): CB 32.985 32.985 32.754 0.231 RESID 53 (G): N 107.334 107.334 106.830 0.504 RESID 53 (G): C 174.372 174.372 174.219 0.153 RESID 53 (G): CA 46.713 46.713 46.612 0.101 RESID 53 (G): H 8.894 8.894 8.687 0.207 RESID 54 (T): N 110.577 110.577 108.036 2.541 RESID 54 (T): HA 5.668 5.668 5.001 0.667 RESID 54 (T): C 172.778 172.778 172.948 -0.170 RESID 54 (T): CA 59.297 59.297 59.822 -0.525 RESID 54 (T): CB 72.778 72.778 71.551 1.227 RESID 54 (T): H 7.669 7.669 7.599 0.070 RESID 55 (W): N 120.997 120.997 123.056 -2.059 RESID 55 (W): HA 4.450 4.450 4.690 -0.240 RESID 55 (W): C 174.283 174.283 173.817 0.466 RESID 55 (W): CA 56.208 56.208 56.877 -0.669 RESID 55 (W): CB 31.498 31.498 32.423 -0.925 RESID 55 (W): H 8.175 8.175 9.178 -1.003 RESID 56 (L): N 130.472 130.472 124.872 5.600 RESID 56 (L): HA 4.187 4.187 4.094 0.093 RESID 56 (L): C 175.164 175.164 176.088 -0.924 RESID 56 (L): CA 54.689 54.689 55.461 -0.772 RESID 56 (L): CB 39.940 39.940 41.916 -1.976 RESID 56 (L): H 7.372 7.372 7.758 -0.386 RESID 57 (C): N 125.569 125.569 123.410 2.159 RESID 57 (C): HA 4.304 4.304 4.518 -0.214 RESID 57 (C): CA 59.968 59.968 58.343 1.625 RESID 57 (C): CB 29.133 29.133 29.846 -0.713 RESID 57 (C): H 8.121 8.121 8.878 -0.757 RESID 58 (R): HA 3.998 3.998 3.791 0.207 RESID 58 (R): C 175.571 175.571 177.692 -2.121 RESID 58 (R): CA 58.250 58.250 58.677 -0.427 RESID 58 (R): CB 29.992 29.992 29.450 0.543 RESID 59 (N): N 114.999 114.999 116.724 -1.725 RESID 59 (N): HA 4.624 4.624 4.385 0.239 RESID 59 (N): C 175.929 175.929 176.338 -0.409 RESID 59 (N): CA 52.391 52.391 53.761 -1.370 RESID 59 (N): CB 37.672 37.672 38.378 -0.706 RESID 59 (N): H 6.928 6.928 7.127 -0.199 RESID 60 (G): N 107.329 107.329 105.942 1.387 RESID 60 (G): C 173.345 173.345 173.457 -0.112 RESID 60 (G): CA 45.277 45.277 45.130 0.147 RESID 60 (G): H 8.230 8.230 7.799 0.431 RESID 61 (M): N 118.228 118.228 119.539 -1.311 RESID 61 (M): HA 4.548 4.548 4.688 -0.140 RESID 61 (M): C 174.356 174.356 174.578 -0.222 RESID 61 (M): CA 54.209 54.209 52.542 1.667 RESID 61 (M): CB 35.036 35.036 35.465 -0.429 RESID 61 (M): H 7.399 7.399 7.444 -0.045 RESID 62 (E): N 121.898 121.898 122.780 -0.882 RESID 62 (E): HA 4.511 4.511 4.194 0.317 RESID 62 (E): CA 56.573 56.573 56.325 0.248 RESID 62 (E): CB 30.516 30.516 28.941 1.575 RESID 62 (E): H 8.736 8.736 8.735 0.001 RESID 63 (G): N 116.874 116.874 113.410 3.464 RESID 63 (G): C 172.166 172.166 173.303 -1.137 RESID 63 (G): CA 44.281 44.281 44.057 0.224 RESID 63 (G): H 9.780 9.780 8.640 1.140 RESID 64 (T): N 116.937 116.937 119.912 -2.975 RESID 64 (T): HA 5.059 5.059 4.781 0.278 RESID 64 (T): C 174.688 174.688 174.003 0.685 RESID 64 (T): CA 61.917 61.917 62.153 -0.235 RESID 64 (T): CB 70.939 70.939 71.501 -0.562 RESID 64 (T): H 8.816 8.816 8.832 -0.016 RESID 65 (L): N 129.791 129.791 130.664 -0.873 RESID 65 (L): HA 3.785 3.785 4.137 -0.352 RESID 65 (L): C 176.585 176.585 175.958 0.627 RESID 65 (L): CA 56.115 56.115 55.821 0.294 RESID 65 (L): CB 43.242 43.242 42.337 0.905 RESID 65 (L): H 8.185 8.185 8.446 -0.261 RESID 66 (I): N 127.678 127.678 123.564 4.114 RESID 66 (I): HA 4.128 4.128 4.579 -0.451 RESID 66 (I): C 175.698 175.698 174.836 0.862 RESID 66 (I): CA 60.945 60.945 58.782 2.163 RESID 66 (I): CB 38.591 38.591 40.981 -2.390 RESID 66 (I): H 8.712 8.712 8.132 0.580 RESID 67 (E): N 126.146 126.146 122.018 4.128 RESID 67 (E): HA 4.309 4.309 4.495 -0.186 RESID 67 (E): C 176.557 176.557 176.485 0.072 RESID 67 (E): CA 56.551 56.551 56.685 -0.135 RESID 67 (E): CB 31.051 31.051 30.239 0.812 RESID 67 (E): H 8.389 8.389 8.417 -0.028 RESID 68 (G): N 109.660 109.660 111.606 -1.946 RESID 68 (G): C 173.461 173.461 172.863 0.598 RESID 68 (G): CA 45.184 45.184 44.783 0.401 RESID 68 (G): H 8.336 8.336 8.336 -0.000 RESID 69 (D): N 120.238 120.238 120.384 -0.146 RESID 69 (D): HA 4.626 4.626 4.881 -0.255 RESID 69 (D): C 175.943 175.943 175.547 0.396 RESID 69 (D): CA 54.172 54.172 52.858 1.314 RESID 69 (D): CB 41.340 41.340 42.894 -1.554 RESID 69 (D): H 8.230 8.230 7.921 0.309 RESID 70 (L): N 123.251 123.251 121.779 1.472 RESID 70 (L): HA 4.617 4.617 4.655 -0.038 RESID 70 (L): CA 52.960 52.960 52.290 0.670 RESID 70 (L): CB 42.082 42.082 42.176 -0.094 RESID 70 (L): H 8.119 8.119 8.291 -0.172 RESID 71 (P): C 176.637 176.637 176.345 0.292 RESID 71 (P): CA 62.920 62.920 64.104 -1.184 RESID 71 (P): CB 32.045 32.045 32.244 -0.199 RESID 72 (E): N 121.854 121.854 119.058 2.796 RESID 72 (E): HA 4.536 4.536 4.626 -0.090 RESID 72 (E): CA 54.700 54.700 54.910 -0.209 RESID 72 (E): CB 29.932 29.932 29.262 0.670 RESID 72 (E): H 8.292 8.292 8.293 -0.001 RESID 73 (P): HA 4.432 4.432 4.494 -0.062 RESID 73 (P): C 177.042 177.042 176.342 0.700 RESID 73 (P): CA 63.552 63.552 62.423 1.129 RESID 73 (P): CB 32.034 32.034 33.149 -1.115 RESID 74 (K): N 120.562 120.562 119.862 0.700 RESID 74 (K): HA 4.284 4.284 4.324 -0.040 RESID 74 (K): C 176.581 176.581 177.119 -0.538 RESID 74 (K): CA 56.258 56.258 56.319 -0.061 RESID 74 (K): CB 32.876 32.876 32.651 0.225 RESID 74 (K): H 8.336 8.336 8.479 -0.143 RESID 75 (K): N 122.512 122.512 120.770 1.742 RESID 75 (K): HA 4.358 4.358 4.409 -0.051 RESID 75 (K): CA 56.163 56.163 55.831 0.332 RESID 75 (K): CB 33.111 33.111 30.808 2.303 RESID 75 (K): H 8.208 8.208 8.205 0.003 RESID 76 (V): N 121.638 121.638 118.092 3.546 RESID 76 (V): HA 4.116 4.116 4.057 0.059 RESID 76 (V): C 175.802 175.802 174.977 0.825 RESID 76 (V): CA 62.002 62.002 61.816 0.186 RESID 76 (V): CB 33.053 33.053 32.412 0.641 RESID 76 (V): H 8.076 8.076 7.713 0.363 RESID 77 (K): N 127.091 127.091 123.859 3.232 RESID 77 (K): HA 4.639 4.639 4.355 0.284 RESID 77 (K): CA 53.971 53.971 55.111 -1.140 RESID 77 (K): CB 32.666 32.666 31.965 0.701 RESID 77 (K): H 8.383 8.383 8.323 0.060 RESID 79 (P): C 176.060 176.060 176.016 0.044 RESID 79 (P): CA 63.267 63.267 63.354 -0.087 RESID 79 (P): CB 31.907 31.907 32.145 -0.238 N HA C CA CB H RESID 3 (A): 3.103 0.381 ----- 0.598 1.124 0.314 RESID 4 (D): 0.757 0.066 0.798 0.590 -0.314 -0.180 RESID 5 (R): -0.563 -0.412 1.411 0.874 -1.057 -0.392 RESID 6 (V): 1.288 -0.541 1.350 1.858 -1.224 -0.569 RESID 7 (L): 5.347 -0.227 1.432 0.793 -0.547 0.093 RESID 8 (R): 0.727 -0.139 1.533 0.617 -0.223 -0.266 RESID 9 (G): -0.306 ----- -1.246 1.110 ----- -0.111 RESID 10 (S): -1.323 0.276 -1.308 -2.062 0.985 -0.674 RESID 11 (R): 1.243 0.211 -1.463 -0.783 1.717 0.186 RESID 12 (L): 3.104 0.290 -0.902 -0.474 0.242 0.540 RESID 13 (G): 2.521 ----- -0.524 0.248 ----- 0.544 RESID 14 (A): -0.010 0.185 -0.143 0.108 0.237 -0.252 RESID 15 (V): 0.075 0.183 0.784 -1.576 2.475 -0.275 RESID 16 (S): 2.390 -0.393 1.212 -0.327 0.070 0.219 RESID 17 (Y): 1.811 -0.216 ----- ----- ----- 0.612 RESID 18 (E): 1.283 -0.028 -0.241 -0.078 0.829 -0.468 RESID 19 (T): -0.889 0.052 -0.141 -1.242 0.710 -0.299 RESID 20 (D): 0.834 -0.153 0.870 -0.006 -0.830 0.310 RESID 21 (R): 0.249 -0.317 0.245 1.494 -1.600 -0.207 RESID 22 (N): -0.473 -0.264 ----- 0.588 0.029 -0.287 RESID 24 (D): 1.539 -0.259 1.384 0.754 -2.377 -0.097 RESID 25 (L): 0.720 -0.412 1.092 0.343 -1.487 -0.283 RESID 26 (A): -0.202 -0.226 ----- -0.289 -1.388 0.025 RESID 27 (P): ----- -0.022 1.407 -0.139 2.474 ----- RESID 28 (R): 0.375 -0.232 0.916 1.219 -0.477 0.202 RESID 29 (Q): -0.371 -0.137 -0.459 0.285 0.280 -0.181 RESID 30 (I): -3.398 0.139 -0.048 0.389 2.905 -0.611 RESID 31 (A): 0.163 -0.062 -1.305 -0.117 1.992 -0.141 RESID 32 (R): 1.379 -0.114 -1.530 -0.312 -0.316 -0.305 RESID 33 (Y): 0.548 -0.228 ----- ----- ----- -0.564 RESID 34 (R): -2.157 0.615 ----- -0.621 0.652 -0.249 RESID 35 (T): 0.501 0.299 ----- 0.883 0.451 0.571 RESID 36 (D): 0.726 -0.092 -0.511 1.426 0.102 0.637 RESID 37 (N): -1.308 -0.091 -0.213 -0.056 -1.144 0.112 RESID 38 (G): 0.320 ----- -0.107 -0.171 ----- 0.602 RESID 39 (E): -1.640 -0.088 -1.613 1.295 1.355 -0.828 RESID 40 (E): -5.983 0.251 0.385 -1.137 1.437 -0.697 RESID 41 (F): -3.512 -0.131 ----- ----- ----- 0.017 RESID 42 (E): 1.676 -0.101 0.597 -0.496 0.301 -0.103 RESID 43 (V): 2.450 -0.032 ----- -0.306 1.967 0.119 RESID 44 (P): ----- 0.586 0.555 -1.572 0.504 ----- RESID 45 (F): -4.011 -0.005 ----- ----- ----- -0.054 RESID 46 (A): -2.740 0.051 -0.018 1.392 -0.155 0.383 RESID 47 (D): -0.436 -0.096 -1.936 -0.350 0.694 -0.240 RESID 48 (D): -4.550 -0.005 0.465 -1.283 -1.184 -0.261 RESID 49 (A): 1.653 -0.335 2.313 0.622 -1.358 -0.285 RESID 50 (E): 1.859 -0.215 0.555 1.161 -2.399 -0.238 RESID 51 (I): 3.574 0.210 ----- -0.257 1.775 -0.010 RESID 52 (P): ----- 0.135 0.656 -0.287 0.231 ----- RESID 53 (G): 0.504 ----- 0.153 0.101 ----- 0.207 RESID 54 (T): 2.541 0.667 -0.170 -0.525 1.227 0.070 RESID 55 (W): -2.059 -0.240 0.466 -0.669 -0.925 -1.003 RESID 56 (L): 5.600 0.093 -0.924 -0.772 -1.976 -0.386 RESID 57 (C): 2.159 -0.214 ----- 1.625 -0.713 -0.757 RESID 58 (R): ----- 0.207 -2.121 -0.427 0.543 ----- RESID 59 (N): -1.725 0.239 -0.409 -1.370 -0.706 -0.199 RESID 60 (G): 1.387 ----- -0.112 0.147 ----- 0.431 RESID 61 (M): -1.311 -0.140 -0.222 1.667 -0.429 -0.045 RESID 62 (E): -0.882 0.317 ----- 0.248 1.575 0.001 RESID 63 (G): 3.464 ----- -1.137 0.224 ----- 1.140 RESID 64 (T): -2.975 0.278 0.685 -0.235 -0.562 -0.016 RESID 65 (L): -0.873 -0.352 0.627 0.294 0.905 -0.261 RESID 66 (I): 4.114 -0.451 0.862 2.163 -2.390 0.580 RESID 67 (E): 4.128 -0.186 0.072 -0.135 0.812 -0.028 RESID 68 (G): -1.946 ----- 0.598 0.401 ----- -0.000 RESID 69 (D): -0.146 -0.255 0.396 1.314 -1.554 0.309 RESID 70 (L): 1.472 -0.038 ----- 0.670 -0.094 -0.172 RESID 71 (P): ----- ----- 0.292 -1.184 -0.199 ----- RESID 72 (E): 2.796 -0.090 ----- -0.209 0.670 -0.001 RESID 73 (P): ----- -0.062 0.700 1.129 -1.115 ----- RESID 74 (K): 0.700 -0.040 -0.538 -0.061 0.225 -0.143 RESID 75 (K): 1.742 -0.051 ----- 0.332 2.303 0.003 RESID 76 (V): 3.546 0.059 0.825 0.186 0.641 0.363 RESID 77 (K): 3.232 0.284 ----- -1.140 0.701 0.060 RESID 79 (P): ----- ----- 0.044 -0.087 -0.238 ----- DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 68 Average Difference: -0.497 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 66 Average Difference: 0.024 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 59 Average Difference: -0.126 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 72 Average Difference: -0.120 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 64 Average Difference: -0.096 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 68 Average Difference: 0.051 +/- 0.394 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.476 -0.136 RESID 2 (M): CA 56.327 56.327 55.683 0.644 RESID 3 (A): N 124.076 124.076 126.052 -1.976 RESID 3 (A): HA 4.281 4.281 4.251 0.030 RESID 3 (A): CA 53.025 53.025 53.252 -0.227 RESID 3 (A): CB 19.086 19.086 19.131 -0.045 RESID 3 (A): H 8.326 8.326 8.491 -0.165 RESID 4 (D): N 118.673 118.673 115.968 2.705 RESID 4 (D): HA 4.549 4.549 4.733 -0.184 RESID 4 (D): C 176.499 176.499 174.809 1.690 RESID 4 (D): CA 54.797 54.797 52.948 1.849 RESID 4 (D): CB 41.188 41.188 43.813 -2.625 RESID 4 (D): H 8.049 8.049 7.672 0.377 RESID 5 (R): N 120.383 120.383 120.120 0.263 RESID 5 (R): HA 4.308 4.308 4.411 -0.103 RESID 5 (R): C 176.469 176.469 175.067 1.402 RESID 5 (R): CA 56.584 56.584 55.763 0.821 RESID 5 (R): CB 30.752 30.752 30.278 0.474 RESID 5 (R): H 8.058 8.058 8.340 -0.282 RESID 6 (V): N 120.669 120.669 120.630 0.039 RESID 6 (V): HA 4.059 4.059 4.279 -0.220 RESID 6 (V): C 176.285 176.285 174.779 1.506 RESID 6 (V): CA 62.747 62.747 61.679 1.068 RESID 6 (V): CB 32.600 32.600 34.008 -1.408 RESID 6 (V): H 8.020 8.020 7.647 0.373 RESID 7 (L): N 125.547 125.547 125.416 0.131 RESID 7 (L): HA 4.362 4.362 4.696 -0.334 RESID 7 (L): C 177.360 177.360 176.117 1.243 RESID 7 (L): CA 55.196 55.196 53.942 1.254 RESID 7 (L): CB 42.304 42.304 43.853 -1.549 RESID 7 (L): H 8.235 8.235 8.274 -0.039 RESID 8 (R): N 121.734 121.734 120.981 0.753 RESID 8 (R): HA 4.345 4.345 4.674 -0.329 RESID 8 (R): C 177.802 177.802 176.553 1.249 RESID 8 (R): CA 56.374 56.374 55.166 1.208 RESID 8 (R): CB 30.841 30.841 32.258 -1.417 RESID 8 (R): H 8.280 8.280 8.423 -0.143 RESID 9 (G): N 109.647 109.647 108.119 1.528 RESID 9 (G): C 174.225 174.225 174.205 0.020 RESID 9 (G): CA 45.347 45.347 44.593 0.754 RESID 9 (G): H 8.354 8.354 8.308 0.046 RESID 10 (S): N 115.620 115.620 113.784 1.836 RESID 10 (S): HA 4.475 4.475 4.108 0.367 RESID 10 (S): C 174.691 174.691 174.158 0.533 RESID 10 (S): CA 58.446 58.446 58.655 -0.209 RESID 10 (S): CB 64.049 64.049 62.402 1.647 RESID 10 (S): H 8.185 8.185 8.430 -0.245 RESID 11 (R): N 122.715 122.715 119.632 3.083 RESID 11 (R): HA 4.383 4.383 4.355 0.028 RESID 11 (R): C 176.278 176.278 177.003 -0.725 RESID 11 (R): CA 56.181 56.181 55.797 0.384 RESID 11 (R): CB 30.590 30.590 30.934 -0.344 RESID 11 (R): H 8.386 8.386 8.018 0.368 RESID 12 (L): N 122.775 122.775 121.490 1.285 RESID 12 (L): HA 4.371 4.371 4.401 -0.030 RESID 12 (L): C 176.823 176.823 177.869 -1.046 RESID 12 (L): CA 55.429 55.429 54.614 0.815 RESID 12 (L): CB 42.347 42.347 42.189 0.158 RESID 12 (L): H 8.217 8.217 8.623 -0.406 RESID 13 (G): N 109.772 109.772 108.646 1.126 RESID 13 (G): C 173.740 173.740 173.372 0.368 RESID 13 (G): CA 45.250 45.250 44.219 1.031 RESID 13 (G): H 8.338 8.338 7.951 0.387 RESID 14 (A): N 123.692 123.692 126.369 -2.677 RESID 14 (A): HA 4.376 4.376 4.541 -0.165 RESID 14 (A): C 177.684 177.684 176.953 0.731 RESID 14 (A): CA 52.454 52.454 51.970 0.484 RESID 14 (A): CB 19.439 19.439 19.669 -0.231 RESID 14 (A): H 8.047 8.047 8.406 -0.359 RESID 15 (V): N 118.835 118.835 116.616 2.219 RESID 15 (V): HA 4.138 4.138 4.241 -0.103 RESID 15 (V): C 175.925 175.925 175.216 0.709 RESID 15 (V): CA 62.021 62.021 60.690 1.331 RESID 15 (V): CB 33.019 33.019 33.652 -0.633 RESID 15 (V): H 8.042 8.042 7.694 0.348 RESID 16 (S): N 118.794 118.794 117.271 1.523 RESID 16 (S): HA 4.475 4.475 4.546 -0.071 RESID 16 (S): C 174.069 174.069 173.409 0.660 RESID 16 (S): CA 57.828 57.828 58.828 -1.000 RESID 16 (S): CB 64.013 64.013 63.196 0.817 RESID 16 (S): H 8.219 8.219 8.095 0.124 RESID 17 (Y): N 122.260 122.260 118.246 4.014 RESID 17 (Y): HA 4.652 4.652 4.708 -0.056 RESID 17 (Y): H 8.199 8.199 7.133 1.066 RESID 18 (E): N 121.782 121.782 121.994 -0.212 RESID 18 (E): HA 4.327 4.327 4.515 -0.188 RESID 18 (E): C 176.661 176.661 176.283 0.378 RESID 18 (E): CA 56.717 56.717 56.510 0.207 RESID 18 (E): CB 30.423 30.423 29.129 1.294 RESID 18 (E): H 8.383 8.383 8.780 -0.397 RESID 19 (T): N 114.132 114.132 114.911 -0.779 RESID 19 (T): HA 4.325 4.325 4.363 -0.038 RESID 19 (T): C 174.397 174.397 175.089 -0.692 RESID 19 (T): CA 62.085 62.085 62.304 -0.219 RESID 19 (T): CB 69.671 69.671 69.423 0.248 RESID 19 (T): H 8.079 8.079 8.456 -0.377 RESID 20 (D): N 122.401 122.401 120.210 2.191 RESID 20 (D): HA 4.628 4.628 4.775 -0.147 RESID 20 (D): C 176.376 176.376 175.179 1.197 RESID 20 (D): CA 54.433 54.433 53.113 1.320 RESID 20 (D): CB 41.196 41.196 43.018 -1.822 RESID 20 (D): H 8.321 8.321 7.523 0.798 RESID 21 (R): N 121.010 121.010 121.153 -0.143 RESID 21 (R): HA 4.299 4.299 4.109 0.190 RESID 21 (R): C 176.202 176.202 175.060 1.142 RESID 21 (R): CA 56.330 56.330 57.254 -0.924 RESID 21 (R): CB 30.620 30.620 27.649 2.970 RESID 21 (R): H 8.189 8.189 8.709 -0.520 RESID 22 (N): N 118.684 118.684 116.183 2.501 RESID 22 (N): HA 4.665 4.665 4.896 -0.231 RESID 22 (N): CA 53.427 53.427 52.688 0.739 RESID 22 (N): CB 38.740 38.740 38.517 0.223 RESID 22 (N): H 8.373 8.373 8.388 -0.015 RESID 24 (D): N 120.787 120.787 121.998 -1.211 RESID 24 (D): HA 4.579 4.579 4.712 -0.133 RESID 24 (D): C 176.115 176.115 174.539 1.576 RESID 24 (D): CA 54.648 54.648 53.379 1.269 RESID 24 (D): CB 41.104 41.104 42.726 -1.622 RESID 24 (D): H 8.309 8.309 7.747 0.562 RESID 25 (L): N 121.597 121.597 122.244 -0.647 RESID 25 (L): HA 4.347 4.347 4.426 -0.079 RESID 25 (L): C 176.751 176.751 175.475 1.276 RESID 25 (L): CA 54.849 54.849 54.647 0.202 RESID 25 (L): CB 42.389 42.389 44.409 -2.020 RESID 25 (L): H 8.070 8.070 8.426 -0.356 RESID 26 (A): N 125.667 125.667 124.416 1.251 RESID 26 (A): HA 4.580 4.580 4.117 0.463 RESID 26 (A): CA 50.520 50.520 51.322 -0.802 RESID 26 (A): CB 18.271 18.271 18.157 0.114 RESID 26 (A): H 8.084 8.084 8.392 -0.308 RESID 27 (P): HA 4.445 4.445 4.527 -0.082 RESID 27 (P): C 176.611 176.611 175.970 0.641 RESID 27 (P): CA 63.123 63.123 63.284 -0.161 RESID 27 (P): CB 32.032 32.032 31.719 0.313 RESID 28 (R): N 120.415 120.415 121.211 -0.796 RESID 28 (R): HA 4.590 4.590 5.058 -0.468 RESID 28 (R): C 176.078 176.078 175.081 0.997 RESID 28 (R): CA 55.478 55.478 54.260 1.218 RESID 28 (R): CB 32.064 32.064 33.593 -1.528 RESID 28 (R): H 8.304 8.304 8.076 0.228 RESID 29 (Q): N 119.910 119.910 119.648 0.262 RESID 29 (Q): HA 4.607 4.607 4.649 -0.042 RESID 29 (Q): C 174.364 174.364 174.818 -0.454 RESID 29 (Q): CA 54.864 54.864 54.930 -0.066 RESID 29 (Q): CB 31.310 31.310 31.513 -0.203 RESID 29 (Q): H 8.740 8.740 8.971 -0.231 RESID 30 (I): N 122.866 122.866 125.347 -2.481 RESID 30 (I): HA 4.607 4.607 4.509 0.098 RESID 30 (I): C 175.085 175.085 175.864 -0.779 RESID 30 (I): CA 59.582 59.582 59.309 0.273 RESID 30 (I): CB 38.900 38.900 35.763 3.137 RESID 30 (I): H 8.423 8.423 8.757 -0.334 RESID 31 (A): N 131.578 131.578 131.217 0.361 RESID 31 (A): HA 4.580 4.580 4.601 -0.021 RESID 31 (A): C 174.794 174.794 175.772 -0.978 RESID 31 (A): CA 50.483 50.483 50.849 -0.365 RESID 31 (A): CB 23.290 23.290 21.673 1.617 RESID 31 (A): H 8.805 8.805 8.747 0.058 RESID 32 (R): N 120.518 120.518 120.232 0.286 RESID 32 (R): HA 5.457 5.457 5.547 -0.090 RESID 32 (R): C 173.912 173.912 175.639 -1.727 RESID 32 (R): CA 54.364 54.364 54.753 -0.389 RESID 32 (R): CB 33.477 33.477 33.421 0.056 RESID 32 (R): H 8.285 8.285 8.652 -0.367 RESID 33 (Y): N 120.036 120.036 119.268 0.768 RESID 33 (Y): HA 5.015 5.015 5.204 -0.189 RESID 33 (Y): H 8.908 8.908 9.411 -0.503 RESID 34 (R): N 121.138 121.138 123.574 -2.436 RESID 34 (R): HA 5.830 5.830 5.204 0.626 RESID 34 (R): CA 54.008 54.008 54.556 -0.548 RESID 34 (R): CB 34.196 34.196 33.517 0.679 RESID 34 (R): H 8.932 8.932 9.195 -0.264 RESID 35 (T): N 119.525 119.525 118.561 0.964 RESID 35 (T): HA 5.060 5.060 4.812 0.248 RESID 35 (T): CA 61.364 61.364 60.405 0.959 RESID 35 (T): CB 70.537 70.537 70.285 0.252 RESID 35 (T): H 9.579 9.579 8.961 0.618 RESID 36 (D): N 120.847 120.847 119.765 1.082 RESID 36 (D): HA 4.492 4.492 4.581 -0.089 RESID 36 (D): C 176.203 176.203 176.819 -0.616 RESID 36 (D): CA 57.693 57.693 56.245 1.448 RESID 36 (D): CB 40.824 40.824 40.625 0.199 RESID 36 (D): H 9.591 9.591 8.967 0.624 RESID 37 (N): N 114.763 114.763 117.273 -2.510 RESID 37 (N): HA 4.717 4.717 4.761 -0.044 RESID 37 (N): C 176.169 176.169 176.162 0.007 RESID 37 (N): CA 52.621 52.621 52.852 -0.231 RESID 37 (N): CB 37.567 37.567 38.557 -0.990 RESID 37 (N): H 7.840 7.840 7.753 0.087 RESID 38 (G): N 108.761 108.761 108.745 0.016 RESID 38 (G): C 174.400 174.400 174.227 0.173 RESID 38 (G): CA 45.100 45.100 45.315 -0.215 RESID 38 (G): H 8.529 8.529 7.922 0.607 RESID 39 (E): N 120.688 120.688 121.723 -1.035 RESID 39 (E): HA 4.123 4.123 4.201 -0.078 RESID 39 (E): C 174.240 174.240 175.947 -1.707 RESID 39 (E): CA 57.736 57.736 56.273 1.463 RESID 39 (E): CB 31.146 31.146 29.942 1.204 RESID 39 (E): H 7.169 7.169 7.978 -0.809 RESID 40 (E): N 118.428 118.428 124.318 -5.890 RESID 40 (E): HA 5.611 5.611 5.187 0.424 RESID 40 (E): C 175.971 175.971 175.645 0.326 RESID 40 (E): CA 54.260 54.260 55.442 -1.182 RESID 40 (E): CB 33.358 33.358 31.683 1.675 RESID 40 (E): H 7.904 7.904 8.512 -0.608 RESID 41 (F): N 119.780 119.780 123.563 -3.783 RESID 41 (F): HA 4.748 4.748 4.911 -0.163 RESID 41 (F): H 9.195 9.195 9.197 -0.002 RESID 42 (E): N 121.875 121.875 120.858 1.017 RESID 42 (E): HA 5.099 5.099 5.184 -0.085 RESID 42 (E): C 176.519 176.519 176.067 0.452 RESID 42 (E): CA 55.311 55.311 55.720 -0.409 RESID 42 (E): CB 31.526 31.526 31.342 0.184 RESID 42 (E): H 8.750 8.750 8.875 -0.125 RESID 43 (V): N 127.451 127.451 124.397 3.054 RESID 43 (V): HA 4.471 4.471 4.486 -0.015 RESID 43 (V): CA 59.164 59.164 58.284 0.880 RESID 43 (V): CB 36.059 36.059 33.118 2.941 RESID 43 (V): H 9.404 9.404 9.374 0.030 RESID 44 (P): HA 5.188 5.188 4.751 0.437 RESID 44 (P): C 176.234 176.234 175.644 0.590 RESID 44 (P): CA 61.310 61.310 62.303 -0.993 RESID 44 (P): CB 32.386 32.386 31.715 0.671 RESID 45 (F): N 119.984 119.984 124.068 -4.084 RESID 45 (F): HA 4.597 4.597 4.605 -0.008 RESID 45 (F): H 8.904 8.904 9.107 -0.203 RESID 46 (A): N 123.127 123.127 126.296 -3.169 RESID 46 (A): HA 4.457 4.457 4.361 0.096 RESID 46 (A): C 178.306 178.306 178.293 0.013 RESID 46 (A): CA 52.310 52.310 51.153 1.157 RESID 46 (A): CB 19.768 19.768 20.253 -0.485 RESID 46 (A): H 8.698 8.698 8.406 0.292 RESID 47 (D): N 119.553 119.553 120.500 -0.947 RESID 47 (D): HA 4.317 4.317 4.373 -0.056 RESID 47 (D): C 175.925 175.925 177.079 -1.154 RESID 47 (D): CA 56.533 56.533 56.689 -0.156 RESID 47 (D): CB 40.999 40.999 41.008 -0.009 RESID 47 (D): H 8.581 8.581 8.498 0.083 RESID 48 (D): N 115.591 115.591 118.098 -2.507 RESID 48 (D): HA 4.559 4.559 4.619 -0.060 RESID 48 (D): C 175.786 175.786 175.760 0.026 RESID 48 (D): CA 53.108 53.108 54.417 -1.309 RESID 48 (D): CB 40.032 40.032 41.231 -1.199 RESID 48 (D): H 8.267 8.267 8.510 -0.243 RESID 49 (A): N 122.557 122.557 121.273 1.284 RESID 49 (A): HA 4.372 4.372 4.684 -0.312 RESID 49 (A): C 177.382 177.382 175.030 2.352 RESID 49 (A): CA 52.025 52.025 51.389 0.637 RESID 49 (A): CB 20.826 20.826 21.603 -0.777 RESID 49 (A): H 7.406 7.406 7.657 -0.251 RESID 50 (E): N 120.785 120.785 116.736 4.049 RESID 50 (E): HA 4.223 4.223 4.440 -0.217 RESID 50 (E): C 175.524 175.524 174.749 0.775 RESID 50 (E): CA 55.425 55.425 54.754 0.671 RESID 50 (E): CB 30.153 30.153 31.998 -1.845 RESID 50 (E): H 8.220 8.220 8.355 -0.135 RESID 51 (I): N 127.057 127.057 121.154 5.903 RESID 51 (I): HA 3.512 3.512 3.531 -0.019 RESID 51 (I): CA 57.945 57.945 57.475 0.470 RESID 51 (I): CB 37.480 37.480 36.040 1.440 RESID 51 (I): H 8.182 8.182 8.182 -0.000 RESID 52 (P): HA 4.714 4.714 4.607 0.107 RESID 52 (P): C 177.921 177.921 178.546 -0.625 RESID 52 (P): CA 62.258 62.258 62.427 -0.169 RESID 52 (P): CB 32.985 32.985 33.139 -0.153 RESID 53 (G): N 107.334 107.334 107.743 -0.409 RESID 53 (G): C 174.372 174.372 174.241 0.131 RESID 53 (G): CA 46.713 46.713 47.004 -0.291 RESID 53 (G): H 8.894 8.894 8.895 -0.001 RESID 54 (T): N 110.577 110.577 108.642 1.935 RESID 54 (T): HA 5.668 5.668 5.036 0.632 RESID 54 (T): C 172.778 172.778 173.145 -0.367 RESID 54 (T): CA 59.297 59.297 60.206 -0.909 RESID 54 (T): CB 72.778 72.778 71.644 1.134 RESID 54 (T): H 7.669 7.669 7.643 0.026 RESID 55 (W): N 120.997 120.997 122.555 -1.558 RESID 55 (W): HA 4.450 4.450 4.856 -0.406 RESID 55 (W): C 174.283 174.283 173.749 0.534 RESID 55 (W): CA 56.208 56.208 56.885 -0.676 RESID 55 (W): CB 31.498 31.498 32.794 -1.296 RESID 55 (W): H 8.175 8.175 9.062 -0.887 RESID 56 (L): N 130.472 130.472 124.805 5.667 RESID 56 (L): HA 4.187 4.187 4.104 0.083 RESID 56 (L): C 175.164 175.164 176.083 -0.919 RESID 56 (L): CA 54.689 54.689 55.523 -0.834 RESID 56 (L): CB 39.940 39.940 41.947 -2.007 RESID 56 (L): H 7.372 7.372 7.801 -0.429 RESID 57 (C): N 125.569 125.569 122.960 2.609 RESID 57 (C): HA 4.304 4.304 4.582 -0.278 RESID 57 (C): CA 59.968 59.968 57.516 2.452 RESID 57 (C): CB 29.133 29.133 30.046 -0.913 RESID 57 (C): H 8.121 8.121 8.847 -0.726 RESID 58 (R): HA 3.998 3.998 3.878 0.120 RESID 58 (R): C 175.571 175.571 176.322 -0.751 RESID 58 (R): CA 58.250 58.250 58.617 -0.367 RESID 58 (R): CB 29.992 29.992 29.532 0.460 RESID 59 (N): N 114.999 114.999 116.439 -1.440 RESID 59 (N): HA 4.624 4.624 4.483 0.141 RESID 59 (N): C 175.929 175.929 176.203 -0.274 RESID 59 (N): CA 52.391 52.391 53.284 -0.893 RESID 59 (N): CB 37.672 37.672 38.415 -0.743 RESID 59 (N): H 6.928 6.928 6.940 -0.012 RESID 60 (G): N 107.329 107.329 106.304 1.025 RESID 60 (G): C 173.345 173.345 173.472 -0.127 RESID 60 (G): CA 45.277 45.277 45.133 0.144 RESID 60 (G): H 8.230 8.230 7.860 0.370 RESID 61 (M): N 118.228 118.228 119.248 -1.020 RESID 61 (M): HA 4.548 4.548 4.692 -0.144 RESID 61 (M): C 174.356 174.356 174.668 -0.312 RESID 61 (M): CA 54.209 54.209 52.984 1.225 RESID 61 (M): CB 35.036 35.036 35.272 -0.235 RESID 61 (M): H 7.399 7.399 7.490 -0.091 RESID 62 (E): N 121.898 121.898 123.689 -1.791 RESID 62 (E): HA 4.511 4.511 4.201 0.310 RESID 62 (E): CA 56.573 56.573 56.676 -0.103 RESID 62 (E): CB 30.516 30.516 29.782 0.734 RESID 62 (E): H 8.736 8.736 8.786 -0.050 RESID 63 (G): N 116.874 116.874 114.124 2.750 RESID 63 (G): C 172.166 172.166 173.343 -1.177 RESID 63 (G): CA 44.281 44.281 44.333 -0.052 RESID 63 (G): H 9.780 9.780 8.629 1.151 RESID 64 (T): N 116.937 116.937 120.092 -3.155 RESID 64 (T): HA 5.059 5.059 4.819 0.240 RESID 64 (T): C 174.688 174.688 174.205 0.483 RESID 64 (T): CA 61.917 61.917 61.933 -0.016 RESID 64 (T): CB 70.939 70.939 71.370 -0.430 RESID 64 (T): H 8.816 8.816 8.944 -0.128 RESID 65 (L): N 129.791 129.791 130.920 -1.129 RESID 65 (L): HA 3.785 3.785 4.041 -0.256 RESID 65 (L): C 176.585 176.585 175.977 0.608 RESID 65 (L): CA 56.115 56.115 55.409 0.706 RESID 65 (L): CB 43.242 43.242 42.147 1.095 RESID 65 (L): H 8.185 8.185 8.571 -0.386 RESID 66 (I): N 127.678 127.678 123.206 4.472 RESID 66 (I): HA 4.128 4.128 4.496 -0.368 RESID 66 (I): C 175.698 175.698 174.799 0.899 RESID 66 (I): CA 60.945 60.945 58.879 2.066 RESID 66 (I): CB 38.591 38.591 40.416 -1.825 RESID 66 (I): H 8.712 8.712 7.943 0.769 RESID 67 (E): N 126.146 126.146 123.094 3.052 RESID 67 (E): HA 4.309 4.309 4.269 0.040 RESID 67 (E): C 176.557 176.557 177.188 -0.631 RESID 67 (E): CA 56.551 56.551 56.842 -0.291 RESID 67 (E): CB 31.051 31.051 29.844 1.207 RESID 67 (E): H 8.389 8.389 8.545 -0.156 RESID 68 (G): N 109.660 109.660 112.450 -2.790 RESID 68 (G): C 173.461 173.461 173.322 0.139 RESID 68 (G): CA 45.184 45.184 44.899 0.285 RESID 68 (G): H 8.336 8.336 8.644 -0.308 RESID 69 (D): N 120.238 120.238 117.360 2.878 RESID 69 (D): HA 4.626 4.626 4.378 0.248 RESID 69 (D): C 175.943 175.943 174.904 1.039 RESID 69 (D): CA 54.172 54.172 54.788 -0.616 RESID 69 (D): CB 41.340 41.340 41.220 0.120 RESID 69 (D): H 8.230 8.230 7.851 0.379 RESID 70 (L): N 123.251 123.251 125.129 -1.878 RESID 70 (L): HA 4.617 4.617 4.778 -0.161 RESID 70 (L): CA 52.960 52.960 53.148 -0.188 RESID 70 (L): CB 42.082 42.082 43.971 -1.889 RESID 70 (L): H 8.119 8.119 8.156 -0.037 RESID 71 (P): C 176.637 176.637 176.465 0.172 RESID 71 (P): CA 62.920 62.920 64.039 -1.119 RESID 71 (P): CB 32.045 32.045 32.335 -0.290 RESID 72 (E): N 121.854 121.854 119.513 2.341 RESID 72 (E): HA 4.536 4.536 4.638 -0.102 RESID 72 (E): CA 54.700 54.700 53.593 1.107 RESID 72 (E): CB 29.932 29.932 28.325 1.607 RESID 72 (E): H 8.292 8.292 8.056 0.236 RESID 73 (P): HA 4.432 4.432 4.270 0.162 RESID 73 (P): C 177.042 177.042 176.633 0.409 RESID 73 (P): CA 63.552 63.552 62.822 0.730 RESID 73 (P): CB 32.034 32.034 32.239 -0.205 RESID 74 (K): N 120.562 120.562 123.651 -3.089 RESID 74 (K): HA 4.284 4.284 4.184 0.100 RESID 74 (K): C 176.581 176.581 176.458 0.123 RESID 74 (K): CA 56.258 56.258 57.122 -0.864 RESID 74 (K): CB 32.876 32.876 32.812 0.064 RESID 74 (K): H 8.336 8.336 8.366 -0.030 RESID 75 (K): N 122.512 122.512 125.628 -3.116 RESID 75 (K): HA 4.358 4.358 4.544 -0.186 RESID 75 (K): CA 56.163 56.163 55.914 0.249 RESID 75 (K): CB 33.111 33.111 33.597 -0.486 RESID 75 (K): H 8.208 8.208 8.541 -0.333 RESID 76 (V): N 121.638 121.638 121.142 0.496 RESID 76 (V): HA 4.116 4.116 4.421 -0.305 RESID 76 (V): C 175.802 175.802 174.493 1.309 RESID 76 (V): CA 62.002 62.002 61.597 0.405 RESID 76 (V): CB 33.053 33.053 34.396 -1.343 RESID 76 (V): H 8.076 8.076 7.700 0.376 RESID 77 (K): N 127.091 127.091 124.485 2.606 RESID 77 (K): HA 4.639 4.639 4.774 -0.135 RESID 77 (K): CA 53.971 53.971 53.802 0.169 RESID 77 (K): CB 32.666 32.666 33.089 -0.423 RESID 77 (K): H 8.383 8.383 8.137 0.246 RESID 79 (P): C 176.060 176.060 177.124 -1.064 RESID 79 (P): CA 63.267 63.267 63.891 -0.624 RESID 79 (P): CB 31.907 31.907 32.122 -0.215 N HA C CA CB H RESID 3 (A): -1.976 0.030 ----- -0.227 -0.045 -0.165 RESID 4 (D): 2.705 -0.184 1.690 1.849 -2.625 0.377 RESID 5 (R): 0.263 -0.103 1.402 0.821 0.474 -0.282 RESID 6 (V): 0.039 -0.220 1.506 1.068 -1.408 0.373 RESID 7 (L): 0.131 -0.334 1.243 1.254 -1.549 -0.039 RESID 8 (R): 0.753 -0.329 1.249 1.208 -1.417 -0.143 RESID 9 (G): 1.528 ----- 0.020 0.754 ----- 0.046 RESID 10 (S): 1.836 0.367 0.533 -0.209 1.647 -0.245 RESID 11 (R): 3.083 0.028 -0.725 0.384 -0.344 0.368 RESID 12 (L): 1.285 -0.030 -1.046 0.815 0.158 -0.406 RESID 13 (G): 1.126 ----- 0.368 1.031 ----- 0.387 RESID 14 (A): -2.677 -0.165 0.731 0.484 -0.231 -0.359 RESID 15 (V): 2.219 -0.103 0.709 1.331 -0.633 0.348 RESID 16 (S): 1.523 -0.071 0.660 -1.000 0.817 0.124 RESID 17 (Y): 4.014 -0.056 ----- ----- ----- 1.066 RESID 18 (E): -0.212 -0.188 0.378 0.207 1.294 -0.397 RESID 19 (T): -0.779 -0.038 -0.692 -0.219 0.248 -0.377 RESID 20 (D): 2.191 -0.147 1.197 1.320 -1.822 0.798 RESID 21 (R): -0.143 0.190 1.142 -0.924 2.970 -0.520 RESID 22 (N): 2.501 -0.231 ----- 0.739 0.223 -0.015 RESID 24 (D): -1.211 -0.133 1.576 1.269 -1.622 0.562 RESID 25 (L): -0.647 -0.079 1.276 0.202 -2.020 -0.356 RESID 26 (A): 1.251 0.463 ----- -0.802 0.114 -0.308 RESID 27 (P): ----- -0.082 0.641 -0.161 0.313 ----- RESID 28 (R): -0.796 -0.468 0.997 1.218 -1.528 0.228 RESID 29 (Q): 0.262 -0.042 -0.454 -0.066 -0.203 -0.231 RESID 30 (I): -2.481 0.098 -0.779 0.273 3.137 -0.334 RESID 31 (A): 0.361 -0.021 -0.978 -0.365 1.617 0.058 RESID 32 (R): 0.286 -0.090 -1.727 -0.389 0.056 -0.367 RESID 33 (Y): 0.768 -0.189 ----- ----- ----- -0.503 RESID 34 (R): -2.436 0.626 ----- -0.548 0.679 -0.264 RESID 35 (T): 0.964 0.248 ----- 0.959 0.252 0.618 RESID 36 (D): 1.082 -0.089 -0.616 1.448 0.199 0.624 RESID 37 (N): -2.510 -0.044 0.007 -0.231 -0.990 0.087 RESID 38 (G): 0.016 ----- 0.173 -0.215 ----- 0.607 RESID 39 (E): -1.035 -0.078 -1.707 1.463 1.204 -0.809 RESID 40 (E): -5.890 0.424 0.326 -1.182 1.675 -0.608 RESID 41 (F): -3.783 -0.163 ----- ----- ----- -0.002 RESID 42 (E): 1.017 -0.085 0.452 -0.409 0.184 -0.125 RESID 43 (V): 3.054 -0.015 ----- 0.880 2.941 0.030 RESID 44 (P): ----- 0.437 0.590 -0.993 0.671 ----- RESID 45 (F): -4.084 -0.008 ----- ----- ----- -0.203 RESID 46 (A): -3.169 0.096 0.013 1.157 -0.485 0.292 RESID 47 (D): -0.947 -0.056 -1.154 -0.156 -0.009 0.083 RESID 48 (D): -2.507 -0.060 0.026 -1.309 -1.199 -0.243 RESID 49 (A): 1.284 -0.312 2.352 0.637 -0.777 -0.251 RESID 50 (E): 4.049 -0.217 0.775 0.671 -1.845 -0.135 RESID 51 (I): 5.903 -0.019 ----- 0.470 1.440 -0.000 RESID 52 (P): ----- 0.107 -0.625 -0.169 -0.153 ----- RESID 53 (G): -0.409 ----- 0.131 -0.291 ----- -0.001 RESID 54 (T): 1.935 0.632 -0.367 -0.909 1.134 0.026 RESID 55 (W): -1.558 -0.406 0.534 -0.676 -1.296 -0.887 RESID 56 (L): 5.667 0.083 -0.919 -0.834 -2.007 -0.429 RESID 57 (C): 2.609 -0.278 ----- 2.452 -0.913 -0.726 RESID 58 (R): ----- 0.120 -0.751 -0.367 0.460 ----- RESID 59 (N): -1.440 0.141 -0.274 -0.893 -0.743 -0.012 RESID 60 (G): 1.025 ----- -0.127 0.144 ----- 0.370 RESID 61 (M): -1.020 -0.144 -0.312 1.225 -0.235 -0.091 RESID 62 (E): -1.791 0.310 ----- -0.103 0.734 -0.050 RESID 63 (G): 2.750 ----- -1.177 -0.052 ----- 1.151 RESID 64 (T): -3.155 0.240 0.483 -0.016 -0.430 -0.128 RESID 65 (L): -1.129 -0.256 0.608 0.706 1.095 -0.386 RESID 66 (I): 4.472 -0.368 0.899 2.066 -1.825 0.769 RESID 67 (E): 3.052 0.040 -0.631 -0.291 1.207 -0.156 RESID 68 (G): -2.790 ----- 0.139 0.285 ----- -0.308 RESID 69 (D): 2.878 0.248 1.039 -0.616 0.120 0.379 RESID 70 (L): -1.878 -0.161 ----- -0.188 -1.889 -0.037 RESID 71 (P): ----- ----- 0.172 -1.119 -0.290 ----- RESID 72 (E): 2.341 -0.102 ----- 1.107 1.607 0.236 RESID 73 (P): ----- 0.162 0.409 0.730 -0.205 ----- RESID 74 (K): -3.089 0.100 0.123 -0.864 0.064 -0.030 RESID 75 (K): -3.116 -0.186 ----- 0.249 -0.486 -0.333 RESID 76 (V): 0.496 -0.305 1.309 0.405 -1.343 0.376 RESID 77 (K): 2.606 -0.135 ----- 0.169 -0.423 0.246 RESID 79 (P): ----- ----- -1.064 -0.624 -0.215 ----- DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 68 Average Difference: -0.245 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 66 Average Difference: 0.024 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 59 Average Difference: -0.197 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 72 Average Difference: -0.232 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 64 Average Difference: 0.070 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 68 Average Difference: 0.009 +/- 0.415 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.645 -0.305 RESID 2 (M): CA 56.327 56.327 56.012 0.315 RESID 3 (A): N 124.076 124.076 123.132 0.944 RESID 3 (A): HA 4.281 4.281 4.130 0.151 RESID 3 (A): CA 53.025 53.025 52.636 0.389 RESID 3 (A): CB 19.086 19.086 17.609 1.477 RESID 3 (A): H 8.326 8.326 8.128 0.198 RESID 4 (D): N 118.673 118.673 117.153 1.520 RESID 4 (D): HA 4.549 4.549 4.474 0.075 RESID 4 (D): C 176.499 176.499 176.405 0.094 RESID 4 (D): CA 54.797 54.797 54.138 0.659 RESID 4 (D): CB 41.188 41.188 40.739 0.449 RESID 4 (D): H 8.049 8.049 8.278 -0.229 RESID 5 (R): N 120.383 120.383 117.136 3.247 RESID 5 (R): HA 4.308 4.308 3.968 0.340 RESID 5 (R): C 176.469 176.469 175.182 1.287 RESID 5 (R): CA 56.584 56.584 56.320 0.264 RESID 5 (R): CB 30.752 30.752 27.765 2.987 RESID 5 (R): H 8.058 8.058 8.138 -0.080 RESID 6 (V): N 120.669 120.669 119.205 1.464 RESID 6 (V): HA 4.059 4.059 4.065 -0.006 RESID 6 (V): C 176.285 176.285 176.950 -0.665 RESID 6 (V): CA 62.747 62.747 62.929 -0.182 RESID 6 (V): CB 32.600 32.600 32.853 -0.253 RESID 6 (V): H 8.020 8.020 7.811 0.209 RESID 7 (L): N 125.547 125.547 128.494 -2.947 RESID 7 (L): HA 4.362 4.362 4.515 -0.153 RESID 7 (L): C 177.360 177.360 176.953 0.407 RESID 7 (L): CA 55.196 55.196 55.414 -0.218 RESID 7 (L): CB 42.304 42.304 42.187 0.117 RESID 7 (L): H 8.235 8.235 8.417 -0.182 RESID 8 (R): N 121.734 121.734 118.807 2.927 RESID 8 (R): HA 4.345 4.345 4.627 -0.282 RESID 8 (R): C 177.802 177.802 175.560 2.242 RESID 8 (R): CA 56.374 56.374 55.456 0.918 RESID 8 (R): CB 30.841 30.841 32.623 -1.782 RESID 8 (R): H 8.280 8.280 7.911 0.369 RESID 9 (G): N 109.647 109.647 109.500 0.147 RESID 9 (G): C 174.225 174.225 173.704 0.521 RESID 9 (G): CA 45.347 45.347 45.104 0.243 RESID 9 (G): H 8.354 8.354 8.772 -0.418 RESID 10 (S): N 115.620 115.620 113.951 1.669 RESID 10 (S): HA 4.475 4.475 4.917 -0.442 RESID 10 (S): C 174.691 174.691 172.832 1.859 RESID 10 (S): CA 58.446 58.446 57.214 1.232 RESID 10 (S): CB 64.049 64.049 66.069 -2.020 RESID 10 (S): H 8.185 8.185 8.198 -0.013 RESID 11 (R): N 122.715 122.715 121.017 1.698 RESID 11 (R): HA 4.383 4.383 4.299 0.084 RESID 11 (R): C 176.278 176.278 173.684 2.594 RESID 11 (R): CA 56.181 56.181 55.510 0.671 RESID 11 (R): CB 30.590 30.590 30.295 0.295 RESID 11 (R): H 8.386 8.386 8.461 -0.075 RESID 12 (L): N 122.775 122.775 121.472 1.303 RESID 12 (L): HA 4.371 4.371 4.526 -0.155 RESID 12 (L): C 176.823 176.823 177.798 -0.975 RESID 12 (L): CA 55.429 55.429 54.108 1.321 RESID 12 (L): CB 42.347 42.347 43.377 -1.030 RESID 12 (L): H 8.217 8.217 7.881 0.336 RESID 13 (G): N 109.772 109.772 109.745 0.027 RESID 13 (G): C 173.740 173.740 174.614 -0.874 RESID 13 (G): CA 45.250 45.250 45.454 -0.204 RESID 13 (G): H 8.338 8.338 8.328 0.010 RESID 14 (A): N 123.692 123.692 124.162 -0.470 RESID 14 (A): HA 4.376 4.376 4.437 -0.061 RESID 14 (A): C 177.684 177.684 177.913 -0.229 RESID 14 (A): CA 52.454 52.454 51.268 1.186 RESID 14 (A): CB 19.439 19.439 20.459 -1.020 RESID 14 (A): H 8.047 8.047 7.751 0.296 RESID 15 (V): N 118.835 118.835 119.030 -0.195 RESID 15 (V): HA 4.138 4.138 4.236 -0.098 RESID 15 (V): C 175.925 175.925 175.559 0.366 RESID 15 (V): CA 62.021 62.021 62.836 -0.815 RESID 15 (V): CB 33.019 33.019 32.107 0.912 RESID 15 (V): H 8.042 8.042 8.444 -0.402 RESID 16 (S): N 118.794 118.794 116.022 2.772 RESID 16 (S): HA 4.475 4.475 4.542 -0.067 RESID 16 (S): C 174.069 174.069 173.371 0.698 RESID 16 (S): CA 57.828 57.828 57.519 0.309 RESID 16 (S): CB 64.013 64.013 63.061 0.952 RESID 16 (S): H 8.219 8.219 7.752 0.467 RESID 17 (Y): N 122.260 122.260 122.012 0.248 RESID 17 (Y): HA 4.652 4.652 4.769 -0.117 RESID 17 (Y): H 8.199 8.199 7.791 0.408 RESID 18 (E): N 121.782 121.782 120.721 1.061 RESID 18 (E): HA 4.327 4.327 4.289 0.038 RESID 18 (E): C 176.661 176.661 176.708 -0.047 RESID 18 (E): CA 56.717 56.717 56.563 0.154 RESID 18 (E): CB 30.423 30.423 27.796 2.627 RESID 18 (E): H 8.383 8.383 8.877 -0.494 RESID 19 (T): N 114.132 114.132 112.100 2.032 RESID 19 (T): HA 4.325 4.325 4.038 0.287 RESID 19 (T): C 174.397 174.397 175.783 -1.386 RESID 19 (T): CA 62.085 62.085 63.868 -1.783 RESID 19 (T): CB 69.671 69.671 68.659 1.012 RESID 19 (T): H 8.079 8.079 7.827 0.252 RESID 20 (D): N 122.401 122.401 121.195 1.206 RESID 20 (D): HA 4.628 4.628 4.598 0.030 RESID 20 (D): C 176.376 176.376 176.373 0.003 RESID 20 (D): CA 54.433 54.433 54.084 0.349 RESID 20 (D): CB 41.196 41.196 38.992 2.204 RESID 20 (D): H 8.321 8.321 8.521 -0.200 RESID 21 (R): N 121.010 121.010 119.226 1.784 RESID 21 (R): HA 4.299 4.299 4.290 0.009 RESID 21 (R): C 176.202 176.202 177.186 -0.984 RESID 21 (R): CA 56.330 56.330 56.255 0.075 RESID 21 (R): CB 30.620 30.620 30.132 0.488 RESID 21 (R): H 8.189 8.189 7.831 0.358 RESID 22 (N): N 118.684 118.684 118.737 -0.053 RESID 22 (N): HA 4.665 4.665 4.673 -0.008 RESID 22 (N): CA 53.427 53.427 53.477 -0.050 RESID 22 (N): CB 38.740 38.740 39.071 -0.331 RESID 22 (N): H 8.373 8.373 8.241 0.132 RESID 24 (D): N 120.787 120.787 120.038 0.749 RESID 24 (D): HA 4.579 4.579 4.837 -0.258 RESID 24 (D): C 176.115 176.115 175.210 0.905 RESID 24 (D): CA 54.648 54.648 53.504 1.144 RESID 24 (D): CB 41.104 41.104 42.484 -1.380 RESID 24 (D): H 8.309 8.309 8.543 -0.234 RESID 25 (L): N 121.597 121.597 122.475 -0.878 RESID 25 (L): HA 4.347 4.347 4.548 -0.201 RESID 25 (L): C 176.751 176.751 176.464 0.287 RESID 25 (L): CA 54.849 54.849 54.816 0.034 RESID 25 (L): CB 42.389 42.389 40.887 1.502 RESID 25 (L): H 8.070 8.070 8.395 -0.325 RESID 26 (A): N 125.667 125.667 128.987 -3.320 RESID 26 (A): HA 4.580 4.580 4.836 -0.256 RESID 26 (A): CA 50.520 50.520 49.486 1.034 RESID 26 (A): CB 18.271 18.271 19.392 -1.121 RESID 26 (A): H 8.084 8.084 8.144 -0.060 RESID 27 (P): HA 4.445 4.445 4.525 -0.080 RESID 27 (P): C 176.611 176.611 175.561 1.050 RESID 27 (P): CA 63.123 63.123 63.103 0.020 RESID 27 (P): CB 32.032 32.032 31.079 0.953 RESID 28 (R): N 120.415 120.415 121.120 -0.705 RESID 28 (R): HA 4.590 4.590 5.023 -0.433 RESID 28 (R): C 176.078 176.078 175.180 0.898 RESID 28 (R): CA 55.478 55.478 54.262 1.216 RESID 28 (R): CB 32.064 32.064 33.342 -1.278 RESID 28 (R): H 8.304 8.304 7.733 0.571 RESID 29 (Q): N 119.910 119.910 119.635 0.275 RESID 29 (Q): HA 4.607 4.607 4.636 -0.029 RESID 29 (Q): C 174.364 174.364 174.798 -0.434 RESID 29 (Q): CA 54.864 54.864 54.810 0.054 RESID 29 (Q): CB 31.310 31.310 31.355 -0.045 RESID 29 (Q): H 8.740 8.740 8.977 -0.237 RESID 30 (I): N 122.866 122.866 125.466 -2.600 RESID 30 (I): HA 4.607 4.607 4.371 0.236 RESID 30 (I): C 175.085 175.085 175.849 -0.764 RESID 30 (I): CA 59.582 59.582 59.346 0.236 RESID 30 (I): CB 38.900 38.900 35.589 3.311 RESID 30 (I): H 8.423 8.423 8.810 -0.387 RESID 31 (A): N 131.578 131.578 131.335 0.243 RESID 31 (A): HA 4.580 4.580 4.643 -0.063 RESID 31 (A): C 174.794 174.794 175.976 -1.182 RESID 31 (A): CA 50.483 50.483 50.617 -0.134 RESID 31 (A): CB 23.290 23.290 21.948 1.342 RESID 31 (A): H 8.805 8.805 8.881 -0.076 RESID 32 (R): N 120.518 120.518 117.968 2.550 RESID 32 (R): HA 5.457 5.457 5.556 -0.099 RESID 32 (R): C 173.912 173.912 175.304 -1.392 RESID 32 (R): CA 54.364 54.364 54.829 -0.465 RESID 32 (R): CB 33.477 33.477 34.637 -1.160 RESID 32 (R): H 8.285 8.285 8.475 -0.190 RESID 33 (Y): N 120.036 120.036 118.829 1.207 RESID 33 (Y): HA 5.015 5.015 5.219 -0.204 RESID 33 (Y): H 8.908 8.908 9.529 -0.621 RESID 34 (R): N 121.138 121.138 123.695 -2.557 RESID 34 (R): HA 5.830 5.830 5.176 0.654 RESID 34 (R): CA 54.008 54.008 54.672 -0.664 RESID 34 (R): CB 34.196 34.196 33.487 0.709 RESID 34 (R): H 8.932 8.932 9.201 -0.269 RESID 35 (T): N 119.525 119.525 119.583 -0.058 RESID 35 (T): HA 5.060 5.060 4.776 0.284 RESID 35 (T): CA 61.364 61.364 60.913 0.451 RESID 35 (T): CB 70.537 70.537 70.207 0.330 RESID 35 (T): H 9.579 9.579 8.914 0.665 RESID 36 (D): N 120.847 120.847 119.697 1.150 RESID 36 (D): HA 4.492 4.492 4.603 -0.111 RESID 36 (D): C 176.203 176.203 176.733 -0.530 RESID 36 (D): CA 57.693 57.693 56.288 1.405 RESID 36 (D): CB 40.824 40.824 40.685 0.139 RESID 36 (D): H 9.591 9.591 8.899 0.692 RESID 37 (N): N 114.763 114.763 115.800 -1.037 RESID 37 (N): HA 4.717 4.717 4.807 -0.090 RESID 37 (N): C 176.169 176.169 176.148 0.021 RESID 37 (N): CA 52.621 52.621 52.726 -0.105 RESID 37 (N): CB 37.567 37.567 38.756 -1.189 RESID 37 (N): H 7.840 7.840 7.707 0.133 RESID 38 (G): N 108.761 108.761 108.765 -0.004 RESID 38 (G): C 174.400 174.400 174.394 0.006 RESID 38 (G): CA 45.100 45.100 45.417 -0.317 RESID 38 (G): H 8.529 8.529 7.926 0.603 RESID 39 (E): N 120.688 120.688 121.666 -0.978 RESID 39 (E): HA 4.123 4.123 4.192 -0.069 RESID 39 (E): C 174.240 174.240 175.965 -1.725 RESID 39 (E): CA 57.736 57.736 56.341 1.395 RESID 39 (E): CB 31.146 31.146 29.941 1.205 RESID 39 (E): H 7.169 7.169 7.988 -0.819 RESID 40 (E): N 118.428 118.428 124.539 -6.111 RESID 40 (E): HA 5.611 5.611 5.299 0.312 RESID 40 (E): C 175.971 175.971 175.563 0.408 RESID 40 (E): CA 54.260 54.260 55.438 -1.178 RESID 40 (E): CB 33.358 33.358 31.626 1.732 RESID 40 (E): H 7.904 7.904 8.556 -0.652 RESID 41 (F): N 119.780 119.780 123.474 -3.694 RESID 41 (F): HA 4.748 4.748 4.866 -0.118 RESID 41 (F): H 9.195 9.195 9.272 -0.077 RESID 42 (E): N 121.875 121.875 120.524 1.351 RESID 42 (E): HA 5.099 5.099 5.156 -0.057 RESID 42 (E): C 176.519 176.519 175.790 0.729 RESID 42 (E): CA 55.311 55.311 55.447 -0.136 RESID 42 (E): CB 31.526 31.526 31.183 0.343 RESID 42 (E): H 8.750 8.750 8.706 0.044 RESID 43 (V): N 127.451 127.451 124.946 2.505 RESID 43 (V): HA 4.471 4.471 4.501 -0.030 RESID 43 (V): CA 59.164 59.164 58.369 0.795 RESID 43 (V): CB 36.059 36.059 33.400 2.659 RESID 43 (V): H 9.404 9.404 9.099 0.305 RESID 44 (P): HA 5.188 5.188 4.671 0.517 RESID 44 (P): C 176.234 176.234 175.829 0.405 RESID 44 (P): CA 61.310 61.310 62.761 -1.451 RESID 44 (P): CB 32.386 32.386 31.709 0.677 RESID 45 (F): N 119.984 119.984 123.592 -3.608 RESID 45 (F): HA 4.597 4.597 4.639 -0.042 RESID 45 (F): H 8.904 8.904 9.078 -0.174 RESID 46 (A): N 123.127 123.127 126.121 -2.994 RESID 46 (A): HA 4.457 4.457 4.433 0.024 RESID 46 (A): C 178.306 178.306 178.870 -0.564 RESID 46 (A): CA 52.310 52.310 50.779 1.531 RESID 46 (A): CB 19.768 19.768 20.880 -1.112 RESID 46 (A): H 8.698 8.698 8.356 0.342 RESID 47 (D): N 119.553 119.553 120.768 -1.215 RESID 47 (D): HA 4.317 4.317 4.307 0.010 RESID 47 (D): C 175.925 175.925 176.587 -0.662 RESID 47 (D): CA 56.533 56.533 56.645 -0.112 RESID 47 (D): CB 40.999 40.999 40.398 0.601 RESID 47 (D): H 8.581 8.581 8.457 0.124 RESID 48 (D): N 115.591 115.591 117.214 -1.623 RESID 48 (D): HA 4.559 4.559 4.586 -0.027 RESID 48 (D): C 175.786 175.786 175.996 -0.210 RESID 48 (D): CA 53.108 53.108 54.177 -1.069 RESID 48 (D): CB 40.032 40.032 40.826 -0.794 RESID 48 (D): H 8.267 8.267 8.331 -0.064 RESID 49 (A): N 122.557 122.557 122.876 -0.319 RESID 49 (A): HA 4.372 4.372 4.687 -0.315 RESID 49 (A): C 177.382 177.382 175.129 2.253 RESID 49 (A): CA 52.025 52.025 51.231 0.794 RESID 49 (A): CB 20.826 20.826 21.713 -0.887 RESID 49 (A): H 7.406 7.406 7.793 -0.387 RESID 50 (E): N 120.785 120.785 118.485 2.300 RESID 50 (E): HA 4.223 4.223 4.326 -0.103 RESID 50 (E): C 175.524 175.524 174.510 1.014 RESID 50 (E): CA 55.425 55.425 54.088 1.337 RESID 50 (E): CB 30.153 30.153 31.903 -1.750 RESID 50 (E): H 8.220 8.220 8.098 0.122 RESID 51 (I): N 127.057 127.057 122.589 4.468 RESID 51 (I): HA 3.512 3.512 3.222 0.290 RESID 51 (I): CA 57.945 57.945 58.595 -0.650 RESID 51 (I): CB 37.480 37.480 35.520 1.960 RESID 51 (I): H 8.182 8.182 8.280 -0.098 RESID 52 (P): HA 4.714 4.714 4.560 0.154 RESID 52 (P): C 177.921 177.921 178.589 -0.668 RESID 52 (P): CA 62.258 62.258 62.566 -0.308 RESID 52 (P): CB 32.985 32.985 32.815 0.170 RESID 53 (G): N 107.334 107.334 107.801 -0.467 RESID 53 (G): C 174.372 174.372 174.308 0.064 RESID 53 (G): CA 46.713 46.713 47.059 -0.345 RESID 53 (G): H 8.894 8.894 8.900 -0.007 RESID 54 (T): N 110.577 110.577 109.591 0.986 RESID 54 (T): HA 5.668 5.668 5.058 0.610 RESID 54 (T): C 172.778 172.778 173.131 -0.353 RESID 54 (T): CA 59.297 59.297 60.734 -1.437 RESID 54 (T): CB 72.778 72.778 71.710 1.068 RESID 54 (T): H 7.669 7.669 7.658 0.011 RESID 55 (W): N 120.997 120.997 122.438 -1.441 RESID 55 (W): HA 4.450 4.450 4.797 -0.347 RESID 55 (W): C 174.283 174.283 173.617 0.666 RESID 55 (W): CA 56.208 56.208 56.766 -0.558 RESID 55 (W): CB 31.498 31.498 32.418 -0.920 RESID 55 (W): H 8.175 8.175 9.018 -0.843 RESID 56 (L): N 130.472 130.472 125.537 4.935 RESID 56 (L): HA 4.187 4.187 4.154 0.033 RESID 56 (L): C 175.164 175.164 176.482 -1.318 RESID 56 (L): CA 54.689 54.689 55.478 -0.789 RESID 56 (L): CB 39.940 39.940 42.150 -2.210 RESID 56 (L): H 7.372 7.372 7.718 -0.346 RESID 57 (C): N 125.569 125.569 123.107 2.462 RESID 57 (C): HA 4.304 4.304 4.546 -0.242 RESID 57 (C): CA 59.968 59.968 57.251 2.717 RESID 57 (C): CB 29.133 29.133 29.981 -0.848 RESID 57 (C): H 8.121 8.121 8.784 -0.663 RESID 58 (R): HA 3.998 3.998 3.799 0.199 RESID 58 (R): C 175.571 175.571 176.361 -0.790 RESID 58 (R): CA 58.250 58.250 58.819 -0.569 RESID 58 (R): CB 29.992 29.992 29.695 0.297 RESID 59 (N): N 114.999 114.999 116.327 -1.328 RESID 59 (N): HA 4.624 4.624 4.502 0.122 RESID 59 (N): C 175.929 175.929 176.214 -0.285 RESID 59 (N): CA 52.391 52.391 53.370 -0.979 RESID 59 (N): CB 37.672 37.672 38.430 -0.758 RESID 59 (N): H 6.928 6.928 6.949 -0.021 RESID 60 (G): N 107.329 107.329 106.277 1.052 RESID 60 (G): C 173.345 173.345 173.466 -0.121 RESID 60 (G): CA 45.277 45.277 45.115 0.162 RESID 60 (G): H 8.230 8.230 7.862 0.368 RESID 61 (M): N 118.228 118.228 119.282 -1.054 RESID 61 (M): HA 4.548 4.548 4.699 -0.151 RESID 61 (M): C 174.356 174.356 174.634 -0.278 RESID 61 (M): CA 54.209 54.209 52.987 1.222 RESID 61 (M): CB 35.036 35.036 35.366 -0.330 RESID 61 (M): H 7.399 7.399 7.480 -0.081 RESID 62 (E): N 121.898 121.898 123.938 -2.040 RESID 62 (E): HA 4.511 4.511 4.265 0.246 RESID 62 (E): CA 56.573 56.573 56.453 0.120 RESID 62 (E): CB 30.516 30.516 29.613 0.903 RESID 62 (E): H 8.736 8.736 8.769 -0.033 RESID 63 (G): N 116.874 116.874 114.407 2.467 RESID 63 (G): C 172.166 172.166 173.554 -1.388 RESID 63 (G): CA 44.281 44.281 44.472 -0.191 RESID 63 (G): H 9.780 9.780 8.684 1.096 RESID 64 (T): N 116.937 116.937 119.558 -2.621 RESID 64 (T): HA 5.059 5.059 4.827 0.232 RESID 64 (T): C 174.688 174.688 174.191 0.497 RESID 64 (T): CA 61.917 61.917 62.166 -0.249 RESID 64 (T): CB 70.939 70.939 71.396 -0.457 RESID 64 (T): H 8.816 8.816 8.898 -0.082 RESID 65 (L): N 129.791 129.791 131.135 -1.344 RESID 65 (L): HA 3.785 3.785 4.042 -0.257 RESID 65 (L): C 176.585 176.585 175.948 0.637 RESID 65 (L): CA 56.115 56.115 55.414 0.701 RESID 65 (L): CB 43.242 43.242 42.133 1.109 RESID 65 (L): H 8.185 8.185 8.561 -0.376 RESID 66 (I): N 127.678 127.678 123.220 4.458 RESID 66 (I): HA 4.128 4.128 4.595 -0.467 RESID 66 (I): C 175.698 175.698 174.635 1.063 RESID 66 (I): CA 60.945 60.945 58.653 2.292 RESID 66 (I): CB 38.591 38.591 41.032 -2.442 RESID 66 (I): H 8.712 8.712 8.277 0.435 RESID 67 (E): N 126.146 126.146 121.580 4.566 RESID 67 (E): HA 4.309 4.309 4.307 0.002 RESID 67 (E): C 176.557 176.557 176.996 -0.439 RESID 67 (E): CA 56.551 56.551 56.807 -0.256 RESID 67 (E): CB 31.051 31.051 30.324 0.727 RESID 67 (E): H 8.389 8.389 8.432 -0.043 RESID 68 (G): N 109.660 109.660 109.775 -0.115 RESID 68 (G): C 173.461 173.461 173.093 0.368 RESID 68 (G): CA 45.184 45.184 44.924 0.260 RESID 68 (G): H 8.336 8.336 8.589 -0.253 RESID 69 (D): N 120.238 120.238 119.547 0.691 RESID 69 (D): HA 4.626 4.626 4.786 -0.160 RESID 69 (D): C 175.943 175.943 175.109 0.834 RESID 69 (D): CA 54.172 54.172 53.255 0.917 RESID 69 (D): CB 41.340 41.340 42.674 -1.334 RESID 69 (D): H 8.230 8.230 7.840 0.390 RESID 70 (L): N 123.251 123.251 122.392 0.859 RESID 70 (L): HA 4.617 4.617 4.693 -0.076 RESID 70 (L): CA 52.960 52.960 52.431 0.529 RESID 70 (L): CB 42.082 42.082 41.536 0.546 RESID 70 (L): H 8.119 8.119 8.336 -0.217 RESID 71 (P): C 176.637 176.637 176.097 0.540 RESID 71 (P): CA 62.920 62.920 62.515 0.405 RESID 71 (P): CB 32.045 32.045 30.185 1.860 RESID 72 (E): N 121.854 121.854 118.256 3.598 RESID 72 (E): HA 4.536 4.536 4.003 0.533 RESID 72 (E): CA 54.700 54.700 56.454 -1.754 RESID 72 (E): CB 29.932 29.932 27.973 1.960 RESID 72 (E): H 8.292 8.292 8.077 0.215 RESID 73 (P): HA 4.432 4.432 4.416 0.016 RESID 73 (P): C 177.042 177.042 176.599 0.443 RESID 73 (P): CA 63.552 63.552 62.733 0.819 RESID 73 (P): CB 32.034 32.034 32.541 -0.507 RESID 74 (K): N 120.562 120.562 119.411 1.151 RESID 74 (K): HA 4.284 4.284 4.071 0.213 RESID 74 (K): C 176.581 176.581 176.798 -0.217 RESID 74 (K): CA 56.258 56.258 57.483 -1.225 RESID 74 (K): CB 32.876 32.876 32.393 0.483 RESID 74 (K): H 8.336 8.336 8.361 -0.025 RESID 75 (K): N 122.512 122.512 119.268 3.244 RESID 75 (K): HA 4.358 4.358 4.172 0.186 RESID 75 (K): CA 56.163 56.163 56.416 -0.254 RESID 75 (K): CB 33.111 33.111 31.052 2.059 RESID 75 (K): H 8.208 8.208 8.072 0.136 RESID 76 (V): N 121.638 121.638 114.224 7.414 RESID 76 (V): HA 4.116 4.116 4.120 -0.004 RESID 76 (V): C 175.802 175.802 175.354 0.448 RESID 76 (V): CA 62.002 62.002 63.141 -1.139 RESID 76 (V): CB 33.053 33.053 30.063 2.990 RESID 76 (V): H 8.076 8.076 8.406 -0.330 RESID 77 (K): N 127.091 127.091 121.790 5.301 RESID 77 (K): HA 4.639 4.639 4.723 -0.084 RESID 77 (K): CA 53.971 53.971 53.444 0.527 RESID 77 (K): CB 32.666 32.666 33.635 -0.969 RESID 77 (K): H 8.383 8.383 7.528 0.855 RESID 79 (P): C 176.060 176.060 177.082 -1.022 RESID 79 (P): CA 63.267 63.267 63.848 -0.581 RESID 79 (P): CB 31.907 31.907 32.432 -0.525 N HA C CA CB H RESID 3 (A): 0.944 0.151 ----- 0.389 1.477 0.198 RESID 4 (D): 1.520 0.075 0.094 0.659 0.449 -0.229 RESID 5 (R): 3.247 0.340 1.287 0.264 2.987 -0.080 RESID 6 (V): 1.464 -0.006 -0.665 -0.182 -0.253 0.209 RESID 7 (L): -2.947 -0.153 0.407 -0.218 0.117 -0.182 RESID 8 (R): 2.927 -0.282 2.242 0.918 -1.782 0.369 RESID 9 (G): 0.147 ----- 0.521 0.243 ----- -0.418 RESID 10 (S): 1.669 -0.442 1.859 1.232 -2.020 -0.013 RESID 11 (R): 1.698 0.084 2.594 0.671 0.295 -0.075 RESID 12 (L): 1.303 -0.155 -0.975 1.321 -1.030 0.336 RESID 13 (G): 0.027 ----- -0.874 -0.204 ----- 0.010 RESID 14 (A): -0.470 -0.061 -0.229 1.186 -1.020 0.296 RESID 15 (V): -0.195 -0.098 0.366 -0.815 0.912 -0.402 RESID 16 (S): 2.772 -0.067 0.698 0.309 0.952 0.467 RESID 17 (Y): 0.248 -0.117 ----- ----- ----- 0.408 RESID 18 (E): 1.061 0.038 -0.047 0.154 2.627 -0.494 RESID 19 (T): 2.032 0.287 -1.386 -1.783 1.012 0.252 RESID 20 (D): 1.206 0.030 0.003 0.349 2.204 -0.200 RESID 21 (R): 1.784 0.009 -0.984 0.075 0.488 0.358 RESID 22 (N): -0.053 -0.008 ----- -0.050 -0.331 0.132 RESID 24 (D): 0.749 -0.258 0.905 1.144 -1.380 -0.234 RESID 25 (L): -0.878 -0.201 0.287 0.034 1.502 -0.325 RESID 26 (A): -3.320 -0.256 ----- 1.034 -1.121 -0.060 RESID 27 (P): ----- -0.080 1.050 0.020 0.953 ----- RESID 28 (R): -0.705 -0.433 0.898 1.216 -1.278 0.571 RESID 29 (Q): 0.275 -0.029 -0.434 0.054 -0.045 -0.237 RESID 30 (I): -2.600 0.236 -0.764 0.236 3.311 -0.387 RESID 31 (A): 0.243 -0.063 -1.182 -0.134 1.342 -0.076 RESID 32 (R): 2.550 -0.099 -1.392 -0.465 -1.160 -0.190 RESID 33 (Y): 1.207 -0.204 ----- ----- ----- -0.621 RESID 34 (R): -2.557 0.654 ----- -0.664 0.709 -0.269 RESID 35 (T): -0.058 0.284 ----- 0.451 0.330 0.665 RESID 36 (D): 1.150 -0.111 -0.530 1.405 0.139 0.692 RESID 37 (N): -1.037 -0.090 0.021 -0.105 -1.189 0.133 RESID 38 (G): -0.004 ----- 0.006 -0.317 ----- 0.603 RESID 39 (E): -0.978 -0.069 -1.725 1.395 1.205 -0.819 RESID 40 (E): -6.111 0.312 0.408 -1.178 1.732 -0.652 RESID 41 (F): -3.694 -0.118 ----- ----- ----- -0.077 RESID 42 (E): 1.351 -0.057 0.729 -0.136 0.343 0.044 RESID 43 (V): 2.505 -0.030 ----- 0.795 2.659 0.305 RESID 44 (P): ----- 0.517 0.405 -1.451 0.677 ----- RESID 45 (F): -3.608 -0.042 ----- ----- ----- -0.174 RESID 46 (A): -2.994 0.024 -0.564 1.531 -1.112 0.342 RESID 47 (D): -1.215 0.010 -0.662 -0.112 0.601 0.124 RESID 48 (D): -1.623 -0.027 -0.210 -1.069 -0.794 -0.064 RESID 49 (A): -0.319 -0.315 2.253 0.794 -0.887 -0.387 RESID 50 (E): 2.300 -0.103 1.014 1.337 -1.750 0.122 RESID 51 (I): 4.468 0.290 ----- -0.650 1.960 -0.098 RESID 52 (P): ----- 0.154 -0.668 -0.308 0.170 ----- RESID 53 (G): -0.467 ----- 0.064 -0.345 ----- -0.007 RESID 54 (T): 0.986 0.610 -0.353 -1.437 1.068 0.011 RESID 55 (W): -1.441 -0.347 0.666 -0.558 -0.920 -0.843 RESID 56 (L): 4.935 0.033 -1.318 -0.789 -2.210 -0.346 RESID 57 (C): 2.462 -0.242 ----- 2.717 -0.848 -0.663 RESID 58 (R): ----- 0.199 -0.790 -0.569 0.297 ----- RESID 59 (N): -1.328 0.122 -0.285 -0.979 -0.758 -0.021 RESID 60 (G): 1.052 ----- -0.121 0.162 ----- 0.368 RESID 61 (M): -1.054 -0.151 -0.278 1.222 -0.330 -0.081 RESID 62 (E): -2.040 0.246 ----- 0.120 0.903 -0.033 RESID 63 (G): 2.467 ----- -1.388 -0.191 ----- 1.096 RESID 64 (T): -2.621 0.232 0.497 -0.249 -0.457 -0.082 RESID 65 (L): -1.344 -0.257 0.637 0.701 1.109 -0.376 RESID 66 (I): 4.458 -0.467 1.063 2.292 -2.442 0.435 RESID 67 (E): 4.566 0.002 -0.439 -0.256 0.727 -0.043 RESID 68 (G): -0.115 ----- 0.368 0.260 ----- -0.253 RESID 69 (D): 0.691 -0.160 0.834 0.917 -1.334 0.390 RESID 70 (L): 0.859 -0.076 ----- 0.529 0.546 -0.217 RESID 71 (P): ----- ----- 0.540 0.405 1.860 ----- RESID 72 (E): 3.598 0.533 ----- -1.754 1.960 0.215 RESID 73 (P): ----- 0.016 0.443 0.819 -0.507 ----- RESID 74 (K): 1.151 0.213 -0.217 -1.225 0.483 -0.025 RESID 75 (K): 3.244 0.186 ----- -0.254 2.059 0.136 RESID 76 (V): 7.414 -0.004 0.448 -1.139 2.990 -0.330 RESID 77 (K): 5.301 -0.084 ----- 0.527 -0.969 0.855 RESID 79 (P): ----- ----- -1.022 -0.581 -0.525 ----- DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 68 Average Difference: -0.563 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 66 Average Difference: -0.002 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 59 Average Difference: -0.064 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 72 Average Difference: -0.139 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 64 Average Difference: -0.261 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 68 Average Difference: -0.001 +/- 0.384 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.559 1.781 RESID 2 (M): CA 56.327 56.327 55.190 1.137 RESID 3 (A): N 124.076 124.076 120.961 3.115 RESID 3 (A): HA 4.281 4.281 4.536 -0.255 RESID 3 (A): CA 53.025 53.025 51.209 1.816 RESID 3 (A): CB 19.086 19.086 20.991 -1.905 RESID 3 (A): H 8.326 8.326 7.338 0.988 RESID 4 (D): N 118.673 118.673 119.071 -0.398 RESID 4 (D): HA 4.549 4.549 4.709 -0.160 RESID 4 (D): C 176.499 176.499 176.629 -0.130 RESID 4 (D): CA 54.797 54.797 53.396 1.401 RESID 4 (D): CB 41.188 41.188 42.128 -0.940 RESID 4 (D): H 8.049 8.049 8.225 -0.176 RESID 5 (R): N 120.383 120.383 119.403 0.980 RESID 5 (R): HA 4.308 4.308 4.004 0.304 RESID 5 (R): C 176.469 176.469 175.307 1.162 RESID 5 (R): CA 56.584 56.584 56.669 -0.085 RESID 5 (R): CB 30.752 30.752 28.204 2.547 RESID 5 (R): H 8.058 8.058 8.531 -0.473 RESID 6 (V): N 120.669 120.669 118.851 1.818 RESID 6 (V): HA 4.059 4.059 4.067 -0.008 RESID 6 (V): C 176.285 176.285 177.038 -0.753 RESID 6 (V): CA 62.747 62.747 61.844 0.903 RESID 6 (V): CB 32.600 32.600 32.619 -0.019 RESID 6 (V): H 8.020 8.020 7.734 0.286 RESID 7 (L): N 125.547 125.547 124.267 1.280 RESID 7 (L): HA 4.362 4.362 4.539 -0.177 RESID 7 (L): C 177.360 177.360 176.201 1.159 RESID 7 (L): CA 55.196 55.196 55.099 0.097 RESID 7 (L): CB 42.304 42.304 42.455 -0.151 RESID 7 (L): H 8.235 8.235 8.445 -0.210 RESID 8 (R): N 121.734 121.734 121.551 0.183 RESID 8 (R): HA 4.345 4.345 4.746 -0.401 RESID 8 (R): C 177.802 177.802 177.885 -0.083 RESID 8 (R): CA 56.374 56.374 54.676 1.698 RESID 8 (R): CB 30.841 30.841 31.262 -0.421 RESID 8 (R): H 8.280 8.280 8.115 0.165 RESID 9 (G): N 109.647 109.647 108.750 0.897 RESID 9 (G): C 174.225 174.225 175.048 -0.823 RESID 9 (G): CA 45.347 45.347 45.201 0.146 RESID 9 (G): H 8.354 8.354 8.749 -0.395 RESID 10 (S): N 115.620 115.620 117.102 -1.482 RESID 10 (S): HA 4.475 4.475 4.108 0.367 RESID 10 (S): C 174.691 174.691 175.229 -0.538 RESID 10 (S): CA 58.446 58.446 60.464 -2.018 RESID 10 (S): CB 64.049 64.049 63.270 0.779 RESID 10 (S): H 8.185 8.185 8.132 0.053 RESID 11 (R): N 122.715 122.715 119.002 3.713 RESID 11 (R): HA 4.383 4.383 4.080 0.303 RESID 11 (R): C 176.278 176.278 177.096 -0.818 RESID 11 (R): CA 56.181 56.181 56.573 -0.392 RESID 11 (R): CB 30.590 30.590 29.691 0.899 RESID 11 (R): H 8.386 8.386 7.866 0.520 RESID 12 (L): N 122.775 122.775 118.096 4.679 RESID 12 (L): HA 4.371 4.371 3.877 0.494 RESID 12 (L): C 176.823 176.823 176.893 -0.070 RESID 12 (L): CA 55.429 55.429 56.552 -1.123 RESID 12 (L): CB 42.347 42.347 40.776 1.571 RESID 12 (L): H 8.217 8.217 8.026 0.191 RESID 13 (G): N 109.772 109.772 104.943 4.829 RESID 13 (G): C 173.740 173.740 174.472 -0.732 RESID 13 (G): CA 45.250 45.250 44.392 0.857 RESID 13 (G): H 8.338 8.338 7.938 0.400 RESID 14 (A): N 123.692 123.692 124.021 -0.329 RESID 14 (A): HA 4.376 4.376 4.303 0.073 RESID 14 (A): C 177.684 177.684 176.305 1.379 RESID 14 (A): CA 52.454 52.454 52.231 0.223 RESID 14 (A): CB 19.439 19.439 18.086 1.353 RESID 14 (A): H 8.047 8.047 8.408 -0.361 RESID 15 (V): N 118.835 118.835 118.612 0.223 RESID 15 (V): HA 4.138 4.138 4.239 -0.101 RESID 15 (V): C 175.925 175.925 175.009 0.916 RESID 15 (V): CA 62.021 62.021 61.553 0.468 RESID 15 (V): CB 33.019 33.019 34.275 -1.256 RESID 15 (V): H 8.042 8.042 7.624 0.418 RESID 16 (S): N 118.794 118.794 123.830 -5.036 RESID 16 (S): HA 4.475 4.475 4.660 -0.185 RESID 16 (S): C 174.069 174.069 173.580 0.489 RESID 16 (S): CA 57.828 57.828 58.799 -0.971 RESID 16 (S): CB 64.013 64.013 64.095 -0.082 RESID 16 (S): H 8.219 8.219 8.866 -0.647 RESID 17 (Y): N 122.260 122.260 121.433 0.827 RESID 17 (Y): HA 4.652 4.652 5.124 -0.472 RESID 17 (Y): H 8.199 8.199 8.271 -0.072 RESID 18 (E): N 121.782 121.782 120.941 0.841 RESID 18 (E): HA 4.327 4.327 4.240 0.087 RESID 18 (E): C 176.661 176.661 176.939 -0.278 RESID 18 (E): CA 56.717 56.717 56.590 0.127 RESID 18 (E): CB 30.423 30.423 27.438 2.985 RESID 18 (E): H 8.383 8.383 9.017 -0.634 RESID 19 (T): N 114.132 114.132 111.854 2.278 RESID 19 (T): HA 4.325 4.325 3.895 0.430 RESID 19 (T): C 174.397 174.397 175.116 -0.719 RESID 19 (T): CA 62.085 62.085 64.476 -2.391 RESID 19 (T): CB 69.671 69.671 68.603 1.068 RESID 19 (T): H 8.079 8.079 7.620 0.459 RESID 20 (D): N 122.401 122.401 118.488 3.913 RESID 20 (D): HA 4.628 4.628 4.760 -0.132 RESID 20 (D): C 176.376 176.376 176.427 -0.051 RESID 20 (D): CA 54.433 54.433 52.303 2.130 RESID 20 (D): CB 41.196 41.196 40.083 1.113 RESID 20 (D): H 8.321 8.321 7.745 0.576 RESID 21 (R): N 121.010 121.010 122.011 -1.001 RESID 21 (R): HA 4.299 4.299 3.932 0.367 RESID 21 (R): C 176.202 176.202 177.404 -1.202 RESID 21 (R): CA 56.330 56.330 59.395 -3.065 RESID 21 (R): CB 30.620 30.620 30.136 0.485 RESID 21 (R): H 8.189 8.189 7.360 0.829 RESID 22 (N): N 118.684 118.684 117.291 1.393 RESID 22 (N): HA 4.665 4.665 4.511 0.154 RESID 22 (N): CA 53.427 53.427 55.022 -1.595 RESID 22 (N): CB 38.740 38.740 38.989 -0.249 RESID 22 (N): H 8.373 8.373 8.486 -0.113 RESID 24 (D): N 120.787 120.787 125.416 -4.629 RESID 24 (D): HA 4.579 4.579 4.856 -0.277 RESID 24 (D): C 176.115 176.115 174.311 1.804 RESID 24 (D): CA 54.648 54.648 53.113 1.535 RESID 24 (D): CB 41.104 41.104 43.865 -2.761 RESID 24 (D): H 8.309 8.309 8.240 0.069 RESID 25 (L): N 121.597 121.597 121.787 -0.190 RESID 25 (L): HA 4.347 4.347 4.415 -0.068 RESID 25 (L): C 176.751 176.751 176.003 0.748 RESID 25 (L): CA 54.849 54.849 55.287 -0.438 RESID 25 (L): CB 42.389 42.389 42.110 0.279 RESID 25 (L): H 8.070 8.070 8.575 -0.505 RESID 26 (A): N 125.667 125.667 127.293 -1.626 RESID 26 (A): HA 4.580 4.580 4.644 -0.064 RESID 26 (A): CA 50.520 50.520 50.420 0.100 RESID 26 (A): CB 18.271 18.271 20.220 -1.949 RESID 26 (A): H 8.084 8.084 8.114 -0.030 RESID 27 (P): HA 4.445 4.445 4.515 -0.070 RESID 27 (P): C 176.611 176.611 175.551 1.060 RESID 27 (P): CA 63.123 63.123 63.161 -0.038 RESID 27 (P): CB 32.032 32.032 31.433 0.599 RESID 28 (R): N 120.415 120.415 121.316 -0.901 RESID 28 (R): HA 4.590 4.590 5.078 -0.488 RESID 28 (R): C 176.078 176.078 175.093 0.985 RESID 28 (R): CA 55.478 55.478 54.277 1.201 RESID 28 (R): CB 32.064 32.064 33.657 -1.593 RESID 28 (R): H 8.304 8.304 7.840 0.464 RESID 29 (Q): N 119.910 119.910 119.223 0.687 RESID 29 (Q): HA 4.607 4.607 4.982 -0.375 RESID 29 (Q): C 174.364 174.364 174.926 -0.562 RESID 29 (Q): CA 54.864 54.864 54.862 0.002 RESID 29 (Q): CB 31.310 31.310 32.082 -0.772 RESID 29 (Q): H 8.740 8.740 8.996 -0.256 RESID 30 (I): N 122.866 122.866 125.722 -2.856 RESID 30 (I): HA 4.607 4.607 4.479 0.128 RESID 30 (I): C 175.085 175.085 175.233 -0.148 RESID 30 (I): CA 59.582 59.582 59.115 0.467 RESID 30 (I): CB 38.900 38.900 36.069 2.831 RESID 30 (I): H 8.423 8.423 8.511 -0.088 RESID 31 (A): N 131.578 131.578 131.284 0.294 RESID 31 (A): HA 4.580 4.580 4.643 -0.063 RESID 31 (A): C 174.794 174.794 176.160 -1.366 RESID 31 (A): CA 50.483 50.483 50.728 -0.245 RESID 31 (A): CB 23.290 23.290 21.208 2.082 RESID 31 (A): H 8.805 8.805 9.073 -0.268 RESID 32 (R): N 120.518 120.518 122.471 -1.953 RESID 32 (R): HA 5.457 5.457 5.434 0.023 RESID 32 (R): C 173.912 173.912 175.816 -1.904 RESID 32 (R): CA 54.364 54.364 55.247 -0.883 RESID 32 (R): CB 33.477 33.477 32.595 0.882 RESID 32 (R): H 8.285 8.285 8.708 -0.423 RESID 33 (Y): N 120.036 120.036 119.507 0.529 RESID 33 (Y): HA 5.015 5.015 5.213 -0.198 RESID 33 (Y): H 8.908 8.908 9.417 -0.509 RESID 34 (R): N 121.138 121.138 123.647 -2.509 RESID 34 (R): HA 5.830 5.830 5.201 0.629 RESID 34 (R): CA 54.008 54.008 54.711 -0.703 RESID 34 (R): CB 34.196 34.196 33.573 0.623 RESID 34 (R): H 8.932 8.932 9.193 -0.261 RESID 35 (T): N 119.525 119.525 119.424 0.101 RESID 35 (T): HA 5.060 5.060 4.758 0.302 RESID 35 (T): CA 61.364 61.364 60.980 0.384 RESID 35 (T): CB 70.537 70.537 70.191 0.346 RESID 35 (T): H 9.579 9.579 8.959 0.620 RESID 36 (D): N 120.847 120.847 119.742 1.105 RESID 36 (D): HA 4.492 4.492 4.607 -0.115 RESID 36 (D): C 176.203 176.203 176.736 -0.533 RESID 36 (D): CA 57.693 57.693 56.259 1.434 RESID 36 (D): CB 40.824 40.824 40.698 0.126 RESID 36 (D): H 9.591 9.591 8.906 0.685 RESID 37 (N): N 114.763 114.763 115.983 -1.220 RESID 37 (N): HA 4.717 4.717 4.819 -0.102 RESID 37 (N): C 176.169 176.169 176.372 -0.203 RESID 37 (N): CA 52.621 52.621 52.638 -0.017 RESID 37 (N): CB 37.567 37.567 38.744 -1.177 RESID 37 (N): H 7.840 7.840 7.709 0.131 RESID 38 (G): N 108.761 108.761 108.513 0.248 RESID 38 (G): C 174.400 174.400 174.500 -0.100 RESID 38 (G): CA 45.100 45.100 45.283 -0.183 RESID 38 (G): H 8.529 8.529 7.986 0.543 RESID 39 (E): N 120.688 120.688 122.308 -1.620 RESID 39 (E): HA 4.123 4.123 4.248 -0.125 RESID 39 (E): C 174.240 174.240 175.906 -1.666 RESID 39 (E): CA 57.736 57.736 56.404 1.331 RESID 39 (E): CB 31.146 31.146 29.821 1.325 RESID 39 (E): H 7.169 7.169 8.015 -0.846 RESID 40 (E): N 118.428 118.428 124.538 -6.110 RESID 40 (E): HA 5.611 5.611 5.374 0.237 RESID 40 (E): C 175.971 175.971 175.637 0.334 RESID 40 (E): CA 54.260 54.260 55.450 -1.190 RESID 40 (E): CB 33.358 33.358 31.880 1.478 RESID 40 (E): H 7.904 7.904 8.646 -0.742 RESID 41 (F): N 119.780 119.780 123.506 -3.726 RESID 41 (F): HA 4.748 4.748 4.881 -0.133 RESID 41 (F): H 9.195 9.195 9.204 -0.009 RESID 42 (E): N 121.875 121.875 119.762 2.113 RESID 42 (E): HA 5.099 5.099 5.000 0.099 RESID 42 (E): C 176.519 176.519 175.631 0.888 RESID 42 (E): CA 55.311 55.311 55.718 -0.407 RESID 42 (E): CB 31.526 31.526 31.012 0.513 RESID 42 (E): H 8.750 8.750 8.713 0.037 RESID 43 (V): N 127.451 127.451 125.458 1.993 RESID 43 (V): HA 4.471 4.471 4.433 0.038 RESID 43 (V): CA 59.164 59.164 58.852 0.312 RESID 43 (V): CB 36.059 36.059 33.525 2.534 RESID 43 (V): H 9.404 9.404 9.206 0.198 RESID 44 (P): HA 5.188 5.188 4.637 0.551 RESID 44 (P): C 176.234 176.234 175.711 0.523 RESID 44 (P): CA 61.310 61.310 62.784 -1.474 RESID 44 (P): CB 32.386 32.386 31.907 0.479 RESID 45 (F): N 119.984 119.984 124.567 -4.583 RESID 45 (F): HA 4.597 4.597 4.616 -0.019 RESID 45 (F): H 8.904 8.904 9.115 -0.211 RESID 46 (A): N 123.127 123.127 125.985 -2.858 RESID 46 (A): HA 4.457 4.457 4.503 -0.046 RESID 46 (A): C 178.306 178.306 178.252 0.054 RESID 46 (A): CA 52.310 52.310 50.951 1.359 RESID 46 (A): CB 19.768 19.768 20.373 -0.605 RESID 46 (A): H 8.698 8.698 8.371 0.327 RESID 47 (D): N 119.553 119.553 120.469 -0.916 RESID 47 (D): HA 4.317 4.317 4.371 -0.054 RESID 47 (D): C 175.925 175.925 177.098 -1.173 RESID 47 (D): CA 56.533 56.533 56.616 -0.083 RESID 47 (D): CB 40.999 40.999 41.039 -0.041 RESID 47 (D): H 8.581 8.581 8.603 -0.022 RESID 48 (D): N 115.591 115.591 118.257 -2.666 RESID 48 (D): HA 4.559 4.559 4.600 -0.041 RESID 48 (D): C 175.786 175.786 175.735 0.051 RESID 48 (D): CA 53.108 53.108 54.492 -1.384 RESID 48 (D): CB 40.032 40.032 41.212 -1.180 RESID 48 (D): H 8.267 8.267 8.531 -0.264 RESID 49 (A): N 122.557 122.557 121.211 1.346 RESID 49 (A): HA 4.372 4.372 4.661 -0.289 RESID 49 (A): C 177.382 177.382 175.217 2.165 RESID 49 (A): CA 52.025 52.025 51.408 0.617 RESID 49 (A): CB 20.826 20.826 21.857 -1.031 RESID 49 (A): H 7.406 7.406 7.580 -0.174 RESID 50 (E): N 120.785 120.785 118.815 1.970 RESID 50 (E): HA 4.223 4.223 4.375 -0.152 RESID 50 (E): C 175.524 175.524 175.177 0.347 RESID 50 (E): CA 55.425 55.425 54.310 1.115 RESID 50 (E): CB 30.153 30.153 32.123 -1.970 RESID 50 (E): H 8.220 8.220 8.376 -0.156 RESID 51 (I): N 127.057 127.057 124.257 2.800 RESID 51 (I): HA 3.512 3.512 3.229 0.283 RESID 51 (I): CA 57.945 57.945 58.513 -0.568 RESID 51 (I): CB 37.480 37.480 35.722 1.758 RESID 51 (I): H 8.182 8.182 8.220 -0.038 RESID 52 (P): HA 4.714 4.714 4.564 0.150 RESID 52 (P): C 177.921 177.921 178.579 -0.658 RESID 52 (P): CA 62.258 62.258 62.565 -0.307 RESID 52 (P): CB 32.985 32.985 32.819 0.166 RESID 53 (G): N 107.334 107.334 107.962 -0.628 RESID 53 (G): C 174.372 174.372 174.258 0.114 RESID 53 (G): CA 46.713 46.713 47.011 -0.298 RESID 53 (G): H 8.894 8.894 8.898 -0.004 RESID 54 (T): N 110.577 110.577 108.617 1.960 RESID 54 (T): HA 5.668 5.668 5.060 0.608 RESID 54 (T): C 172.778 172.778 173.115 -0.337 RESID 54 (T): CA 59.297 59.297 60.162 -0.865 RESID 54 (T): CB 72.778 72.778 71.679 1.099 RESID 54 (T): H 7.669 7.669 7.630 0.039 RESID 55 (W): N 120.997 120.997 122.563 -1.566 RESID 55 (W): HA 4.450 4.450 4.838 -0.388 RESID 55 (W): C 174.283 174.283 173.659 0.624 RESID 55 (W): CA 56.208 56.208 56.859 -0.651 RESID 55 (W): CB 31.498 31.498 32.758 -1.260 RESID 55 (W): H 8.175 8.175 9.022 -0.847 RESID 56 (L): N 130.472 130.472 125.733 4.739 RESID 56 (L): HA 4.187 4.187 4.070 0.117 RESID 56 (L): C 175.164 175.164 176.471 -1.307 RESID 56 (L): CA 54.689 54.689 55.445 -0.756 RESID 56 (L): CB 39.940 39.940 42.164 -2.224 RESID 56 (L): H 7.372 7.372 7.677 -0.305 RESID 57 (C): N 125.569 125.569 125.390 0.179 RESID 57 (C): HA 4.304 4.304 4.570 -0.266 RESID 57 (C): CA 59.968 59.968 57.601 2.367 RESID 57 (C): CB 29.133 29.133 30.294 -1.161 RESID 57 (C): H 8.121 8.121 8.816 -0.695 RESID 58 (R): HA 3.998 3.998 3.867 0.131 RESID 58 (R): C 175.571 175.571 176.385 -0.814 RESID 58 (R): CA 58.250 58.250 58.480 -0.230 RESID 58 (R): CB 29.992 29.992 29.714 0.278 RESID 59 (N): N 114.999 114.999 116.435 -1.436 RESID 59 (N): HA 4.624 4.624 4.518 0.106 RESID 59 (N): C 175.929 175.929 176.215 -0.286 RESID 59 (N): CA 52.391 52.391 53.357 -0.966 RESID 59 (N): CB 37.672 37.672 38.425 -0.753 RESID 59 (N): H 6.928 6.928 6.905 0.023 RESID 60 (G): N 107.329 107.329 106.272 1.057 RESID 60 (G): C 173.345 173.345 173.481 -0.136 RESID 60 (G): CA 45.277 45.277 45.120 0.157 RESID 60 (G): H 8.230 8.230 7.860 0.370 RESID 61 (M): N 118.228 118.228 119.236 -1.008 RESID 61 (M): HA 4.548 4.548 4.648 -0.100 RESID 61 (M): C 174.356 174.356 174.490 -0.134 RESID 61 (M): CA 54.209 54.209 52.929 1.280 RESID 61 (M): CB 35.036 35.036 35.681 -0.645 RESID 61 (M): H 7.399 7.399 7.397 0.002 RESID 62 (E): N 121.898 121.898 124.395 -2.497 RESID 62 (E): HA 4.511 4.511 4.170 0.341 RESID 62 (E): CA 56.573 56.573 56.390 0.183 RESID 62 (E): CB 30.516 30.516 30.333 0.183 RESID 62 (E): H 8.736 8.736 8.803 -0.067 RESID 63 (G): N 116.874 116.874 115.569 1.305 RESID 63 (G): C 172.166 172.166 173.603 -1.437 RESID 63 (G): CA 44.281 44.281 44.516 -0.235 RESID 63 (G): H 9.780 9.780 8.800 0.980 RESID 64 (T): N 116.937 116.937 119.655 -2.718 RESID 64 (T): HA 5.059 5.059 4.825 0.234 RESID 64 (T): C 174.688 174.688 174.171 0.517 RESID 64 (T): CA 61.917 61.917 62.204 -0.287 RESID 64 (T): CB 70.939 70.939 71.358 -0.419 RESID 64 (T): H 8.816 8.816 8.883 -0.067 RESID 65 (L): N 129.791 129.791 131.067 -1.276 RESID 65 (L): HA 3.785 3.785 3.989 -0.204 RESID 65 (L): C 176.585 176.585 175.963 0.622 RESID 65 (L): CA 56.115 56.115 55.419 0.697 RESID 65 (L): CB 43.242 43.242 42.151 1.091 RESID 65 (L): H 8.185 8.185 8.544 -0.359 RESID 66 (I): N 127.678 127.678 123.297 4.381 RESID 66 (I): HA 4.128 4.128 4.639 -0.511 RESID 66 (I): C 175.698 175.698 174.436 1.262 RESID 66 (I): CA 60.945 60.945 58.596 2.349 RESID 66 (I): CB 38.591 38.591 41.340 -2.749 RESID 66 (I): H 8.712 8.712 8.131 0.581 RESID 67 (E): N 126.146 126.146 121.783 4.363 RESID 67 (E): HA 4.309 4.309 4.360 -0.051 RESID 67 (E): C 176.557 176.557 175.836 0.721 RESID 67 (E): CA 56.551 56.551 56.140 0.411 RESID 67 (E): CB 31.051 31.051 30.563 0.488 RESID 67 (E): H 8.389 8.389 8.357 0.032 RESID 68 (G): N 109.660 109.660 110.909 -1.249 RESID 68 (G): C 173.461 173.461 173.355 0.106 RESID 68 (G): CA 45.184 45.184 45.277 -0.093 RESID 68 (G): H 8.336 8.336 8.756 -0.420 RESID 69 (D): N 120.238 120.238 118.229 2.009 RESID 69 (D): HA 4.626 4.626 4.674 -0.048 RESID 69 (D): C 175.943 175.943 175.194 0.749 RESID 69 (D): CA 54.172 54.172 53.307 0.865 RESID 69 (D): CB 41.340 41.340 42.332 -0.992 RESID 69 (D): H 8.230 8.230 7.622 0.608 RESID 70 (L): N 123.251 123.251 121.125 2.126 RESID 70 (L): HA 4.617 4.617 4.486 0.131 RESID 70 (L): CA 52.960 52.960 53.856 -0.896 RESID 70 (L): CB 42.082 42.082 42.016 0.066 RESID 70 (L): H 8.119 8.119 8.709 -0.590 RESID 71 (P): C 176.637 176.637 176.721 -0.084 RESID 71 (P): CA 62.920 62.920 62.301 0.619 RESID 71 (P): CB 32.045 32.045 30.742 1.303 RESID 72 (E): N 121.854 121.854 116.640 5.214 RESID 72 (E): HA 4.536 4.536 4.004 0.532 RESID 72 (E): CA 54.700 54.700 56.415 -1.715 RESID 72 (E): CB 29.932 29.932 27.999 1.933 RESID 72 (E): H 8.292 8.292 8.020 0.272 RESID 73 (P): HA 4.432 4.432 4.514 -0.082 RESID 73 (P): C 177.042 177.042 176.682 0.360 RESID 73 (P): CA 63.552 63.552 62.966 0.586 RESID 73 (P): CB 32.034 32.034 32.396 -0.362 RESID 74 (K): N 120.562 120.562 119.757 0.805 RESID 74 (K): HA 4.284 4.284 4.221 0.063 RESID 74 (K): C 176.581 176.581 178.336 -1.755 RESID 74 (K): CA 56.258 56.258 57.771 -1.513 RESID 74 (K): CB 32.876 32.876 32.768 0.108 RESID 74 (K): H 8.336 8.336 8.410 -0.074 RESID 75 (K): N 122.512 122.512 121.396 1.116 RESID 75 (K): HA 4.358 4.358 4.252 0.106 RESID 75 (K): CA 56.163 56.163 56.794 -0.631 RESID 75 (K): CB 33.111 33.111 31.561 1.550 RESID 75 (K): H 8.208 8.208 8.388 -0.180 RESID 76 (V): N 121.638 121.638 114.479 7.159 RESID 76 (V): HA 4.116 4.116 4.341 -0.225 RESID 76 (V): C 175.802 175.802 175.245 0.557 RESID 76 (V): CA 62.002 62.002 62.067 -0.065 RESID 76 (V): CB 33.053 33.053 32.225 0.828 RESID 76 (V): H 8.076 8.076 7.712 0.364 RESID 77 (K): N 127.091 127.091 122.405 4.686 RESID 77 (K): HA 4.639 4.639 4.736 -0.097 RESID 77 (K): CA 53.971 53.971 53.684 0.287 RESID 77 (K): CB 32.666 32.666 34.683 -2.017 RESID 77 (K): H 8.383 8.383 7.854 0.529 RESID 79 (P): C 176.060 176.060 176.988 -0.928 RESID 79 (P): CA 63.267 63.267 62.800 0.467 RESID 79 (P): CB 31.907 31.907 32.303 -0.396 N HA C CA CB H RESID 3 (A): 3.115 -0.255 ----- 1.816 -1.905 0.988 RESID 4 (D): -0.398 -0.160 -0.130 1.401 -0.940 -0.176 RESID 5 (R): 0.980 0.304 1.162 -0.085 2.547 -0.473 RESID 6 (V): 1.818 -0.008 -0.753 0.903 -0.019 0.286 RESID 7 (L): 1.280 -0.177 1.159 0.097 -0.151 -0.210 RESID 8 (R): 0.183 -0.401 -0.083 1.698 -0.421 0.165 RESID 9 (G): 0.897 ----- -0.823 0.146 ----- -0.395 RESID 10 (S): -1.482 0.367 -0.538 -2.018 0.779 0.053 RESID 11 (R): 3.713 0.303 -0.818 -0.392 0.899 0.520 RESID 12 (L): 4.679 0.494 -0.070 -1.123 1.571 0.191 RESID 13 (G): 4.829 ----- -0.732 0.857 ----- 0.400 RESID 14 (A): -0.329 0.073 1.379 0.223 1.353 -0.361 RESID 15 (V): 0.223 -0.101 0.916 0.468 -1.256 0.418 RESID 16 (S): -5.036 -0.185 0.489 -0.971 -0.082 -0.647 RESID 17 (Y): 0.827 -0.472 ----- ----- ----- -0.072 RESID 18 (E): 0.841 0.087 -0.278 0.127 2.985 -0.634 RESID 19 (T): 2.278 0.430 -0.719 -2.391 1.068 0.459 RESID 20 (D): 3.913 -0.132 -0.051 2.130 1.113 0.576 RESID 21 (R): -1.001 0.367 -1.202 -3.065 0.485 0.829 RESID 22 (N): 1.393 0.154 ----- -1.595 -0.249 -0.113 RESID 24 (D): -4.629 -0.277 1.804 1.535 -2.761 0.069 RESID 25 (L): -0.190 -0.068 0.748 -0.438 0.279 -0.505 RESID 26 (A): -1.626 -0.064 ----- 0.100 -1.949 -0.030 RESID 27 (P): ----- -0.070 1.060 -0.038 0.599 ----- RESID 28 (R): -0.901 -0.488 0.985 1.201 -1.593 0.464 RESID 29 (Q): 0.687 -0.375 -0.562 0.002 -0.772 -0.256 RESID 30 (I): -2.856 0.128 -0.148 0.467 2.831 -0.088 RESID 31 (A): 0.294 -0.063 -1.366 -0.245 2.082 -0.268 RESID 32 (R): -1.953 0.023 -1.904 -0.883 0.882 -0.423 RESID 33 (Y): 0.529 -0.198 ----- ----- ----- -0.509 RESID 34 (R): -2.509 0.629 ----- -0.703 0.623 -0.261 RESID 35 (T): 0.101 0.302 ----- 0.384 0.346 0.620 RESID 36 (D): 1.105 -0.115 -0.533 1.434 0.126 0.685 RESID 37 (N): -1.220 -0.102 -0.203 -0.017 -1.177 0.131 RESID 38 (G): 0.248 ----- -0.100 -0.183 ----- 0.543 RESID 39 (E): -1.620 -0.125 -1.666 1.331 1.325 -0.846 RESID 40 (E): -6.110 0.237 0.334 -1.190 1.478 -0.742 RESID 41 (F): -3.726 -0.133 ----- ----- ----- -0.009 RESID 42 (E): 2.113 0.099 0.888 -0.407 0.513 0.037 RESID 43 (V): 1.993 0.038 ----- 0.312 2.534 0.198 RESID 44 (P): ----- 0.551 0.523 -1.474 0.479 ----- RESID 45 (F): -4.583 -0.019 ----- ----- ----- -0.211 RESID 46 (A): -2.858 -0.046 0.054 1.359 -0.605 0.327 RESID 47 (D): -0.916 -0.054 -1.173 -0.083 -0.041 -0.022 RESID 48 (D): -2.666 -0.041 0.051 -1.384 -1.180 -0.264 RESID 49 (A): 1.346 -0.289 2.165 0.617 -1.031 -0.174 RESID 50 (E): 1.970 -0.152 0.347 1.115 -1.970 -0.156 RESID 51 (I): 2.800 0.283 ----- -0.568 1.758 -0.038 RESID 52 (P): ----- 0.150 -0.658 -0.307 0.166 ----- RESID 53 (G): -0.628 ----- 0.114 -0.298 ----- -0.004 RESID 54 (T): 1.960 0.608 -0.337 -0.865 1.099 0.039 RESID 55 (W): -1.566 -0.388 0.624 -0.651 -1.260 -0.847 RESID 56 (L): 4.739 0.117 -1.307 -0.756 -2.224 -0.305 RESID 57 (C): 0.179 -0.266 ----- 2.367 -1.161 -0.695 RESID 58 (R): ----- 0.131 -0.814 -0.230 0.278 ----- RESID 59 (N): -1.436 0.106 -0.286 -0.966 -0.753 0.023 RESID 60 (G): 1.057 ----- -0.136 0.157 ----- 0.370 RESID 61 (M): -1.008 -0.100 -0.134 1.280 -0.645 0.002 RESID 62 (E): -2.497 0.341 ----- 0.183 0.183 -0.067 RESID 63 (G): 1.305 ----- -1.437 -0.235 ----- 0.980 RESID 64 (T): -2.718 0.234 0.517 -0.287 -0.419 -0.067 RESID 65 (L): -1.276 -0.204 0.622 0.697 1.091 -0.359 RESID 66 (I): 4.381 -0.511 1.262 2.349 -2.749 0.581 RESID 67 (E): 4.363 -0.051 0.721 0.411 0.488 0.032 RESID 68 (G): -1.249 ----- 0.106 -0.093 ----- -0.420 RESID 69 (D): 2.009 -0.048 0.749 0.865 -0.992 0.608 RESID 70 (L): 2.126 0.131 ----- -0.896 0.066 -0.590 RESID 71 (P): ----- ----- -0.084 0.619 1.303 ----- RESID 72 (E): 5.214 0.532 ----- -1.715 1.933 0.272 RESID 73 (P): ----- -0.082 0.360 0.586 -0.362 ----- RESID 74 (K): 0.805 0.063 -1.755 -1.513 0.108 -0.074 RESID 75 (K): 1.116 0.106 ----- -0.631 1.550 -0.180 RESID 76 (V): 7.159 -0.225 0.557 -0.065 0.828 0.364 RESID 77 (K): 4.686 -0.097 ----- 0.287 -2.017 0.529 RESID 79 (P): ----- ----- -0.928 0.467 -0.396 ----- DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 68 Average Difference: -0.386 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 66 Average Difference: -0.013 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 59 Average Difference: 0.004 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 72 Average Difference: -0.033 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 64 Average Difference: -0.104 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 68 Average Difference: -0.004 +/- 0.433 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.894 1.446 RESID 2 (M): CA 56.327 56.327 55.187 1.140 RESID 3 (A): N 124.076 124.076 123.927 0.149 RESID 3 (A): HA 4.281 4.281 4.434 -0.153 RESID 3 (A): CA 53.025 53.025 52.604 0.421 RESID 3 (A): CB 19.086 19.086 19.247 -0.161 RESID 3 (A): H 8.326 8.326 8.336 -0.010 RESID 4 (D): N 118.673 118.673 119.329 -0.656 RESID 4 (D): HA 4.549 4.549 4.933 -0.384 RESID 4 (D): C 176.499 176.499 174.559 1.940 RESID 4 (D): CA 54.797 54.797 54.087 0.710 RESID 4 (D): CB 41.188 41.188 42.793 -1.605 RESID 4 (D): H 8.049 8.049 8.063 -0.014 RESID 5 (R): N 120.383 120.383 120.552 -0.169 RESID 5 (R): HA 4.308 4.308 4.585 -0.277 RESID 5 (R): C 176.469 176.469 174.541 1.928 RESID 5 (R): CA 56.584 56.584 55.024 1.560 RESID 5 (R): CB 30.752 30.752 31.679 -0.927 RESID 5 (R): H 8.058 8.058 8.404 -0.346 RESID 6 (V): N 120.669 120.669 120.803 -0.134 RESID 6 (V): HA 4.059 4.059 4.167 -0.108 RESID 6 (V): C 176.285 176.285 176.903 -0.618 RESID 6 (V): CA 62.747 62.747 62.136 0.611 RESID 6 (V): CB 32.600 32.600 32.091 0.509 RESID 6 (V): H 8.020 8.020 8.322 -0.302 RESID 7 (L): N 125.547 125.547 124.716 0.831 RESID 7 (L): HA 4.362 4.362 4.607 -0.245 RESID 7 (L): C 177.360 177.360 176.752 0.608 RESID 7 (L): CA 55.196 55.196 55.188 0.008 RESID 7 (L): CB 42.304 42.304 42.302 0.002 RESID 7 (L): H 8.235 8.235 8.255 -0.020 RESID 8 (R): N 121.734 121.734 121.023 0.711 RESID 8 (R): HA 4.345 4.345 4.493 -0.148 RESID 8 (R): C 177.802 177.802 175.643 2.159 RESID 8 (R): CA 56.374 56.374 55.722 0.652 RESID 8 (R): CB 30.841 30.841 32.185 -1.344 RESID 8 (R): H 8.280 8.280 7.522 0.758 RESID 9 (G): N 109.647 109.647 111.783 -2.136 RESID 9 (G): C 174.225 174.225 174.921 -0.696 RESID 9 (G): CA 45.347 45.347 44.624 0.723 RESID 9 (G): H 8.354 8.354 8.600 -0.246 RESID 10 (S): N 115.620 115.620 116.529 -0.909 RESID 10 (S): HA 4.475 4.475 4.449 0.026 RESID 10 (S): C 174.691 174.691 175.134 -0.443 RESID 10 (S): CA 58.446 58.446 59.478 -1.032 RESID 10 (S): CB 64.049 64.049 63.605 0.445 RESID 10 (S): H 8.185 8.185 8.654 -0.469 RESID 11 (R): N 122.715 122.715 119.231 3.484 RESID 11 (R): HA 4.383 4.383 4.611 -0.228 RESID 11 (R): C 176.278 176.278 176.421 -0.143 RESID 11 (R): CA 56.181 56.181 55.544 0.637 RESID 11 (R): CB 30.590 30.590 30.623 -0.033 RESID 11 (R): H 8.386 8.386 8.332 0.054 RESID 12 (L): N 122.775 122.775 121.906 0.869 RESID 12 (L): HA 4.371 4.371 4.151 0.220 RESID 12 (L): C 176.823 176.823 178.097 -1.274 RESID 12 (L): CA 55.429 55.429 56.484 -1.055 RESID 12 (L): CB 42.347 42.347 41.786 0.561 RESID 12 (L): H 8.217 8.217 8.229 -0.012 RESID 13 (G): N 109.772 109.772 106.525 3.247 RESID 13 (G): C 173.740 173.740 174.823 -1.083 RESID 13 (G): CA 45.250 45.250 45.661 -0.411 RESID 13 (G): H 8.338 8.338 8.266 0.072 RESID 14 (A): N 123.692 123.692 123.074 0.618 RESID 14 (A): HA 4.376 4.376 4.418 -0.042 RESID 14 (A): C 177.684 177.684 176.425 1.259 RESID 14 (A): CA 52.454 52.454 51.536 0.918 RESID 14 (A): CB 19.439 19.439 19.130 0.309 RESID 14 (A): H 8.047 8.047 7.467 0.580 RESID 15 (V): N 118.835 118.835 118.599 0.236 RESID 15 (V): HA 4.138 4.138 3.898 0.240 RESID 15 (V): C 175.925 175.925 175.052 0.873 RESID 15 (V): CA 62.021 62.021 61.787 0.234 RESID 15 (V): CB 33.019 33.019 34.375 -1.356 RESID 15 (V): H 8.042 8.042 7.193 0.849 RESID 16 (S): N 118.794 118.794 121.578 -2.784 RESID 16 (S): HA 4.475 4.475 4.572 -0.097 RESID 16 (S): C 174.069 174.069 173.146 0.923 RESID 16 (S): CA 57.828 57.828 58.242 -0.414 RESID 16 (S): CB 64.013 64.013 63.855 0.158 RESID 16 (S): H 8.219 8.219 8.136 0.083 RESID 17 (Y): N 122.260 122.260 118.166 4.094 RESID 17 (Y): HA 4.652 4.652 4.824 -0.172 RESID 17 (Y): H 8.199 8.199 7.033 1.166 RESID 18 (E): N 121.782 121.782 121.456 0.326 RESID 18 (E): HA 4.327 4.327 4.251 0.076 RESID 18 (E): C 176.661 176.661 175.922 0.739 RESID 18 (E): CA 56.717 56.717 55.931 0.786 RESID 18 (E): CB 30.423 30.423 27.470 2.953 RESID 18 (E): H 8.383 8.383 8.845 -0.462 RESID 19 (T): N 114.132 114.132 116.104 -1.972 RESID 19 (T): HA 4.325 4.325 4.133 0.192 RESID 19 (T): C 174.397 174.397 174.276 0.121 RESID 19 (T): CA 62.085 62.085 62.284 -0.199 RESID 19 (T): CB 69.671 69.671 68.921 0.749 RESID 19 (T): H 8.079 8.079 8.026 0.053 RESID 20 (D): N 122.401 122.401 120.217 2.184 RESID 20 (D): HA 4.628 4.628 4.486 0.142 RESID 20 (D): C 176.376 176.376 175.688 0.688 RESID 20 (D): CA 54.433 54.433 53.987 0.446 RESID 20 (D): CB 41.196 41.196 39.449 1.747 RESID 20 (D): H 8.321 8.321 9.131 -0.810 RESID 21 (R): N 121.010 121.010 118.460 2.550 RESID 21 (R): HA 4.299 4.299 4.480 -0.181 RESID 21 (R): C 176.202 176.202 176.635 -0.433 RESID 21 (R): CA 56.330 56.330 55.686 0.644 RESID 21 (R): CB 30.620 30.620 31.227 -0.607 RESID 21 (R): H 8.189 8.189 7.748 0.441 RESID 22 (N): N 118.684 118.684 118.860 -0.176 RESID 22 (N): HA 4.665 4.665 4.643 0.022 RESID 22 (N): CA 53.427 53.427 53.409 0.018 RESID 22 (N): CB 38.740 38.740 39.592 -0.852 RESID 22 (N): H 8.373 8.373 7.717 0.656 RESID 24 (D): N 120.787 120.787 121.616 -0.829 RESID 24 (D): HA 4.579 4.579 4.553 0.026 RESID 24 (D): C 176.115 176.115 174.534 1.581 RESID 24 (D): CA 54.648 54.648 52.883 1.766 RESID 24 (D): CB 41.104 41.104 43.200 -2.096 RESID 24 (D): H 8.309 8.309 7.629 0.680 RESID 25 (L): N 121.597 121.597 121.109 0.488 RESID 25 (L): HA 4.347 4.347 4.342 0.005 RESID 25 (L): C 176.751 176.751 176.621 0.130 RESID 25 (L): CA 54.849 54.849 54.758 0.090 RESID 25 (L): CB 42.389 42.389 42.331 0.058 RESID 25 (L): H 8.070 8.070 8.055 0.015 RESID 26 (A): N 125.667 125.667 121.216 4.451 RESID 26 (A): HA 4.580 4.580 4.091 0.489 RESID 26 (A): CA 50.520 50.520 51.101 -0.581 RESID 26 (A): CB 18.271 18.271 17.552 0.719 RESID 26 (A): H 8.084 8.084 8.621 -0.537 RESID 27 (P): HA 4.445 4.445 4.397 0.048 RESID 27 (P): C 176.611 176.611 175.870 0.741 RESID 27 (P): CA 63.123 63.123 63.516 -0.393 RESID 27 (P): CB 32.032 32.032 31.505 0.528 RESID 28 (R): N 120.415 120.415 120.790 -0.375 RESID 28 (R): HA 4.590 4.590 4.912 -0.322 RESID 28 (R): C 176.078 176.078 174.997 1.081 RESID 28 (R): CA 55.478 55.478 54.323 1.155 RESID 28 (R): CB 32.064 32.064 33.678 -1.614 RESID 28 (R): H 8.304 8.304 7.862 0.442 RESID 29 (Q): N 119.910 119.910 119.373 0.537 RESID 29 (Q): HA 4.607 4.607 4.695 -0.088 RESID 29 (Q): C 174.364 174.364 174.501 -0.137 RESID 29 (Q): CA 54.864 54.864 54.966 -0.102 RESID 29 (Q): CB 31.310 31.310 31.646 -0.336 RESID 29 (Q): H 8.740 8.740 8.976 -0.236 RESID 30 (I): N 122.866 122.866 125.970 -3.104 RESID 30 (I): HA 4.607 4.607 4.424 0.183 RESID 30 (I): C 175.085 175.085 175.547 -0.462 RESID 30 (I): CA 59.582 59.582 59.263 0.319 RESID 30 (I): CB 38.900 38.900 35.787 3.113 RESID 30 (I): H 8.423 8.423 8.920 -0.497 RESID 31 (A): N 131.578 131.578 132.219 -0.641 RESID 31 (A): HA 4.580 4.580 4.647 -0.067 RESID 31 (A): C 174.794 174.794 176.047 -1.253 RESID 31 (A): CA 50.483 50.483 50.682 -0.199 RESID 31 (A): CB 23.290 23.290 21.292 1.998 RESID 31 (A): H 8.805 8.805 9.066 -0.261 RESID 32 (R): N 120.518 120.518 119.513 1.005 RESID 32 (R): HA 5.457 5.457 5.559 -0.102 RESID 32 (R): C 173.912 173.912 175.597 -1.685 RESID 32 (R): CA 54.364 54.364 54.681 -0.317 RESID 32 (R): CB 33.477 33.477 33.767 -0.290 RESID 32 (R): H 8.285 8.285 8.482 -0.197 RESID 33 (Y): N 120.036 120.036 119.193 0.843 RESID 33 (Y): HA 5.015 5.015 5.236 -0.221 RESID 33 (Y): H 8.908 8.908 9.492 -0.584 RESID 34 (R): N 121.138 121.138 123.408 -2.270 RESID 34 (R): HA 5.830 5.830 5.257 0.573 RESID 34 (R): CA 54.008 54.008 54.568 -0.560 RESID 34 (R): CB 34.196 34.196 33.602 0.594 RESID 34 (R): H 8.932 8.932 9.204 -0.272 RESID 35 (T): N 119.525 119.525 119.062 0.463 RESID 35 (T): HA 5.060 5.060 4.627 0.433 RESID 35 (T): CA 61.364 61.364 60.392 0.972 RESID 35 (T): CB 70.537 70.537 70.168 0.368 RESID 35 (T): H 9.579 9.579 8.979 0.600 RESID 36 (D): N 120.847 120.847 120.156 0.691 RESID 36 (D): HA 4.492 4.492 4.584 -0.092 RESID 36 (D): C 176.203 176.203 176.685 -0.482 RESID 36 (D): CA 57.693 57.693 56.326 1.367 RESID 36 (D): CB 40.824 40.824 40.702 0.122 RESID 36 (D): H 9.591 9.591 8.964 0.627 RESID 37 (N): N 114.763 114.763 117.286 -2.523 RESID 37 (N): HA 4.717 4.717 4.757 -0.040 RESID 37 (N): C 176.169 176.169 176.184 -0.015 RESID 37 (N): CA 52.621 52.621 52.864 -0.243 RESID 37 (N): CB 37.567 37.567 38.558 -0.991 RESID 37 (N): H 7.840 7.840 7.766 0.074 RESID 38 (G): N 108.761 108.761 108.637 0.124 RESID 38 (G): C 174.400 174.400 174.197 0.203 RESID 38 (G): CA 45.100 45.100 45.279 -0.179 RESID 38 (G): H 8.529 8.529 7.941 0.588 RESID 39 (E): N 120.688 120.688 121.764 -1.076 RESID 39 (E): HA 4.123 4.123 4.201 -0.078 RESID 39 (E): C 174.240 174.240 175.947 -1.707 RESID 39 (E): CA 57.736 57.736 56.222 1.514 RESID 39 (E): CB 31.146 31.146 29.926 1.220 RESID 39 (E): H 7.169 7.169 7.971 -0.802 RESID 40 (E): N 118.428 118.428 124.395 -5.967 RESID 40 (E): HA 5.611 5.611 5.199 0.412 RESID 40 (E): C 175.971 175.971 175.597 0.374 RESID 40 (E): CA 54.260 54.260 55.426 -1.166 RESID 40 (E): CB 33.358 33.358 31.544 1.814 RESID 40 (E): H 7.904 7.904 8.481 -0.577 RESID 41 (F): N 119.780 119.780 123.294 -3.514 RESID 41 (F): HA 4.748 4.748 4.928 -0.180 RESID 41 (F): H 9.195 9.195 9.182 0.013 RESID 42 (E): N 121.875 121.875 120.767 1.108 RESID 42 (E): HA 5.099 5.099 5.137 -0.038 RESID 42 (E): C 176.519 176.519 175.955 0.564 RESID 42 (E): CA 55.311 55.311 55.660 -0.349 RESID 42 (E): CB 31.526 31.526 31.297 0.229 RESID 42 (E): H 8.750 8.750 8.852 -0.102 RESID 43 (V): N 127.451 127.451 124.343 3.108 RESID 43 (V): HA 4.471 4.471 4.442 0.029 RESID 43 (V): CA 59.164 59.164 58.492 0.672 RESID 43 (V): CB 36.059 36.059 33.338 2.721 RESID 43 (V): H 9.404 9.404 9.271 0.133 RESID 44 (P): HA 5.188 5.188 4.637 0.551 RESID 44 (P): C 176.234 176.234 175.668 0.566 RESID 44 (P): CA 61.310 61.310 62.762 -1.452 RESID 44 (P): CB 32.386 32.386 31.642 0.744 RESID 45 (F): N 119.984 119.984 124.558 -4.574 RESID 45 (F): HA 4.597 4.597 4.616 -0.019 RESID 45 (F): H 8.904 8.904 9.065 -0.161 RESID 46 (A): N 123.127 123.127 126.006 -2.879 RESID 46 (A): HA 4.457 4.457 4.351 0.106 RESID 46 (A): C 178.306 178.306 178.120 0.186 RESID 46 (A): CA 52.310 52.310 51.150 1.160 RESID 46 (A): CB 19.768 19.768 20.326 -0.558 RESID 46 (A): H 8.698 8.698 8.408 0.290 RESID 47 (D): N 119.553 119.553 120.245 -0.692 RESID 47 (D): HA 4.317 4.317 4.368 -0.051 RESID 47 (D): C 175.925 175.925 177.013 -1.088 RESID 47 (D): CA 56.533 56.533 56.634 -0.101 RESID 47 (D): CB 40.999 40.999 40.990 0.009 RESID 47 (D): H 8.581 8.581 8.487 0.094 RESID 48 (D): N 115.591 115.591 118.161 -2.570 RESID 48 (D): HA 4.559 4.559 4.610 -0.051 RESID 48 (D): C 175.786 175.786 175.652 0.134 RESID 48 (D): CA 53.108 53.108 54.490 -1.382 RESID 48 (D): CB 40.032 40.032 41.188 -1.156 RESID 48 (D): H 8.267 8.267 8.469 -0.202 RESID 49 (A): N 122.557 122.557 121.115 1.442 RESID 49 (A): HA 4.372 4.372 4.662 -0.290 RESID 49 (A): C 177.382 177.382 175.125 2.257 RESID 49 (A): CA 52.025 52.025 51.436 0.589 RESID 49 (A): CB 20.826 20.826 21.934 -1.108 RESID 49 (A): H 7.406 7.406 7.574 -0.168 RESID 50 (E): N 120.785 120.785 118.683 2.102 RESID 50 (E): HA 4.223 4.223 4.371 -0.148 RESID 50 (E): C 175.524 175.524 175.132 0.392 RESID 50 (E): CA 55.425 55.425 54.251 1.174 RESID 50 (E): CB 30.153 30.153 32.184 -2.031 RESID 50 (E): H 8.220 8.220 8.352 -0.132 RESID 51 (I): N 127.057 127.057 124.041 3.016 RESID 51 (I): HA 3.512 3.512 3.242 0.270 RESID 51 (I): CA 57.945 57.945 58.441 -0.496 RESID 51 (I): CB 37.480 37.480 35.722 1.758 RESID 51 (I): H 8.182 8.182 8.201 -0.019 RESID 52 (P): HA 4.714 4.714 4.565 0.149 RESID 52 (P): C 177.921 177.921 178.571 -0.650 RESID 52 (P): CA 62.258 62.258 62.555 -0.297 RESID 52 (P): CB 32.985 32.985 32.825 0.160 RESID 53 (G): N 107.334 107.334 107.969 -0.635 RESID 53 (G): C 174.372 174.372 174.249 0.123 RESID 53 (G): CA 46.713 46.713 47.007 -0.294 RESID 53 (G): H 8.894 8.894 8.896 -0.002 RESID 54 (T): N 110.577 110.577 108.659 1.918 RESID 54 (T): HA 5.668 5.668 5.117 0.551 RESID 54 (T): C 172.778 172.778 173.119 -0.341 RESID 54 (T): CA 59.297 59.297 60.160 -0.863 RESID 54 (T): CB 72.778 72.778 71.701 1.077 RESID 54 (T): H 7.669 7.669 7.640 0.029 RESID 55 (W): N 120.997 120.997 122.230 -1.233 RESID 55 (W): HA 4.450 4.450 4.681 -0.231 RESID 55 (W): C 174.283 174.283 174.127 0.156 RESID 55 (W): CA 56.208 56.208 56.915 -0.707 RESID 55 (W): CB 31.498 31.498 32.829 -1.331 RESID 55 (W): H 8.175 8.175 9.067 -0.892 RESID 56 (L): N 130.472 130.472 124.751 5.721 RESID 56 (L): HA 4.187 4.187 4.108 0.079 RESID 56 (L): C 175.164 175.164 176.055 -0.891 RESID 56 (L): CA 54.689 54.689 55.543 -0.854 RESID 56 (L): CB 39.940 39.940 41.892 -1.952 RESID 56 (L): H 7.372 7.372 7.771 -0.399 RESID 57 (C): N 125.569 125.569 125.876 -0.307 RESID 57 (C): HA 4.304 4.304 4.594 -0.290 RESID 57 (C): CA 59.968 59.968 57.670 2.298 RESID 57 (C): CB 29.133 29.133 30.201 -1.068 RESID 57 (C): H 8.121 8.121 8.867 -0.746 RESID 58 (R): HA 3.998 3.998 3.848 0.150 RESID 58 (R): C 175.571 175.571 176.698 -1.127 RESID 58 (R): CA 58.250 58.250 58.594 -0.344 RESID 58 (R): CB 29.992 29.992 29.516 0.476 RESID 59 (N): N 114.999 114.999 116.468 -1.469 RESID 59 (N): HA 4.624 4.624 4.506 0.118 RESID 59 (N): C 175.929 175.929 176.233 -0.304 RESID 59 (N): CA 52.391 52.391 53.361 -0.970 RESID 59 (N): CB 37.672 37.672 38.475 -0.803 RESID 59 (N): H 6.928 6.928 7.004 -0.076 RESID 60 (G): N 107.329 107.329 106.330 0.999 RESID 60 (G): C 173.345 173.345 173.467 -0.122 RESID 60 (G): CA 45.277 45.277 45.107 0.170 RESID 60 (G): H 8.230 8.230 7.888 0.342 RESID 61 (M): N 118.228 118.228 119.172 -0.944 RESID 61 (M): HA 4.548 4.548 4.669 -0.121 RESID 61 (M): C 174.356 174.356 174.460 -0.104 RESID 61 (M): CA 54.209 54.209 52.986 1.223 RESID 61 (M): CB 35.036 35.036 35.810 -0.774 RESID 61 (M): H 7.399 7.399 7.422 -0.023 RESID 62 (E): N 121.898 121.898 124.200 -2.302 RESID 62 (E): HA 4.511 4.511 4.181 0.330 RESID 62 (E): CA 56.573 56.573 56.321 0.252 RESID 62 (E): CB 30.516 30.516 30.361 0.155 RESID 62 (E): H 8.736 8.736 8.794 -0.058 RESID 63 (G): N 116.874 116.874 115.511 1.363 RESID 63 (G): C 172.166 172.166 173.433 -1.267 RESID 63 (G): CA 44.281 44.281 44.630 -0.349 RESID 63 (G): H 9.780 9.780 8.762 1.018 RESID 64 (T): N 116.937 116.937 119.824 -2.887 RESID 64 (T): HA 5.059 5.059 4.866 0.193 RESID 64 (T): C 174.688 174.688 174.289 0.399 RESID 64 (T): CA 61.917 61.917 62.082 -0.165 RESID 64 (T): CB 70.939 70.939 71.231 -0.292 RESID 64 (T): H 8.816 8.816 8.936 -0.120 RESID 65 (L): N 129.791 129.791 130.657 -0.866 RESID 65 (L): HA 3.785 3.785 4.064 -0.279 RESID 65 (L): C 176.585 176.585 175.920 0.665 RESID 65 (L): CA 56.115 56.115 55.401 0.715 RESID 65 (L): CB 43.242 43.242 42.269 0.973 RESID 65 (L): H 8.185 8.185 8.547 -0.362 RESID 66 (I): N 127.678 127.678 123.337 4.341 RESID 66 (I): HA 4.128 4.128 4.663 -0.535 RESID 66 (I): C 175.698 175.698 173.588 2.110 RESID 66 (I): CA 60.945 60.945 58.949 1.996 RESID 66 (I): CB 38.591 38.591 41.542 -2.951 RESID 66 (I): H 8.712 8.712 8.366 0.346 RESID 67 (E): N 126.146 126.146 122.679 3.467 RESID 67 (E): HA 4.309 4.309 4.603 -0.294 RESID 67 (E): C 176.557 176.557 175.700 0.857 RESID 67 (E): CA 56.551 56.551 56.323 0.228 RESID 67 (E): CB 31.051 31.051 31.928 -0.877 RESID 67 (E): H 8.389 8.389 8.413 -0.024 RESID 68 (G): N 109.660 109.660 112.745 -3.085 RESID 68 (G): C 173.461 173.461 173.741 -0.280 RESID 68 (G): CA 45.184 45.184 45.871 -0.687 RESID 68 (G): H 8.336 8.336 8.658 -0.322 RESID 69 (D): N 120.238 120.238 118.405 1.833 RESID 69 (D): HA 4.626 4.626 4.576 0.050 RESID 69 (D): C 175.943 175.943 175.353 0.590 RESID 69 (D): CA 54.172 54.172 53.782 0.390 RESID 69 (D): CB 41.340 41.340 41.009 0.331 RESID 69 (D): H 8.230 8.230 8.208 0.022 RESID 70 (L): N 123.251 123.251 119.678 3.573 RESID 70 (L): HA 4.617 4.617 4.608 0.009 RESID 70 (L): CA 52.960 52.960 51.307 1.653 RESID 70 (L): CB 42.082 42.082 45.143 -3.061 RESID 70 (L): H 8.119 8.119 7.346 0.773 RESID 71 (P): C 176.637 176.637 176.757 -0.120 RESID 71 (P): CA 62.920 62.920 64.266 -1.346 RESID 71 (P): CB 32.045 32.045 32.401 -0.357 RESID 72 (E): N 121.854 121.854 119.040 2.814 RESID 72 (E): HA 4.536 4.536 4.606 -0.070 RESID 72 (E): CA 54.700 54.700 54.773 -0.073 RESID 72 (E): CB 29.932 29.932 29.529 0.403 RESID 72 (E): H 8.292 8.292 8.169 0.123 RESID 73 (P): HA 4.432 4.432 4.460 -0.028 RESID 73 (P): C 177.042 177.042 176.828 0.214 RESID 73 (P): CA 63.552 63.552 62.826 0.726 RESID 73 (P): CB 32.034 32.034 32.761 -0.727 RESID 74 (K): N 120.562 120.562 122.457 -1.895 RESID 74 (K): HA 4.284 4.284 4.187 0.097 RESID 74 (K): C 176.581 176.581 176.804 -0.223 RESID 74 (K): CA 56.258 56.258 57.234 -0.976 RESID 74 (K): CB 32.876 32.876 32.774 0.102 RESID 74 (K): H 8.336 8.336 8.551 -0.215 RESID 75 (K): N 122.512 122.512 121.245 1.267 RESID 75 (K): HA 4.358 4.358 4.273 0.085 RESID 75 (K): CA 56.163 56.163 57.262 -1.099 RESID 75 (K): CB 33.111 33.111 32.334 0.777 RESID 75 (K): H 8.208 8.208 7.819 0.389 RESID 76 (V): N 121.638 121.638 125.332 -3.694 RESID 76 (V): HA 4.116 4.116 4.240 -0.124 RESID 76 (V): C 175.802 175.802 175.313 0.489 RESID 76 (V): CA 62.002 62.002 60.868 1.134 RESID 76 (V): CB 33.053 33.053 35.594 -2.541 RESID 76 (V): H 8.076 8.076 8.195 -0.119 RESID 77 (K): N 127.091 127.091 125.432 1.659 RESID 77 (K): HA 4.639 4.639 4.452 0.187 RESID 77 (K): CA 53.971 53.971 54.990 -1.019 RESID 77 (K): CB 32.666 32.666 32.637 0.029 RESID 77 (K): H 8.383 8.383 8.371 0.012 RESID 79 (P): C 176.060 176.060 176.146 -0.086 RESID 79 (P): CA 63.267 63.267 63.153 0.114 RESID 79 (P): CB 31.907 31.907 32.396 -0.489 N HA C CA CB H RESID 3 (A): 0.149 -0.153 ----- 0.421 -0.161 -0.010 RESID 4 (D): -0.656 -0.384 1.940 0.710 -1.605 -0.014 RESID 5 (R): -0.169 -0.277 1.928 1.560 -0.927 -0.346 RESID 6 (V): -0.134 -0.108 -0.618 0.611 0.509 -0.302 RESID 7 (L): 0.831 -0.245 0.608 0.008 0.002 -0.020 RESID 8 (R): 0.711 -0.148 2.159 0.652 -1.344 0.758 RESID 9 (G): -2.136 ----- -0.696 0.723 ----- -0.246 RESID 10 (S): -0.909 0.026 -0.443 -1.032 0.445 -0.469 RESID 11 (R): 3.484 -0.228 -0.143 0.637 -0.033 0.054 RESID 12 (L): 0.869 0.220 -1.274 -1.055 0.561 -0.012 RESID 13 (G): 3.247 ----- -1.083 -0.411 ----- 0.072 RESID 14 (A): 0.618 -0.042 1.259 0.918 0.309 0.580 RESID 15 (V): 0.236 0.240 0.873 0.234 -1.356 0.849 RESID 16 (S): -2.784 -0.097 0.923 -0.414 0.158 0.083 RESID 17 (Y): 4.094 -0.172 ----- ----- ----- 1.166 RESID 18 (E): 0.326 0.076 0.739 0.786 2.953 -0.462 RESID 19 (T): -1.972 0.192 0.121 -0.199 0.749 0.053 RESID 20 (D): 2.184 0.142 0.688 0.446 1.747 -0.810 RESID 21 (R): 2.550 -0.181 -0.433 0.644 -0.607 0.441 RESID 22 (N): -0.176 0.022 ----- 0.018 -0.852 0.656 RESID 24 (D): -0.829 0.026 1.581 1.766 -2.096 0.680 RESID 25 (L): 0.488 0.005 0.130 0.090 0.058 0.015 RESID 26 (A): 4.451 0.489 ----- -0.581 0.719 -0.537 RESID 27 (P): ----- 0.048 0.741 -0.393 0.528 ----- RESID 28 (R): -0.375 -0.322 1.081 1.155 -1.614 0.442 RESID 29 (Q): 0.537 -0.088 -0.137 -0.102 -0.336 -0.236 RESID 30 (I): -3.104 0.183 -0.462 0.319 3.113 -0.497 RESID 31 (A): -0.641 -0.067 -1.253 -0.199 1.998 -0.261 RESID 32 (R): 1.005 -0.102 -1.685 -0.317 -0.290 -0.197 RESID 33 (Y): 0.843 -0.221 ----- ----- ----- -0.584 RESID 34 (R): -2.270 0.573 ----- -0.560 0.594 -0.272 RESID 35 (T): 0.463 0.433 ----- 0.972 0.368 0.600 RESID 36 (D): 0.691 -0.092 -0.482 1.367 0.122 0.627 RESID 37 (N): -2.523 -0.040 -0.015 -0.243 -0.991 0.074 RESID 38 (G): 0.124 ----- 0.203 -0.179 ----- 0.588 RESID 39 (E): -1.076 -0.078 -1.707 1.514 1.220 -0.802 RESID 40 (E): -5.967 0.412 0.374 -1.166 1.814 -0.577 RESID 41 (F): -3.514 -0.180 ----- ----- ----- 0.013 RESID 42 (E): 1.108 -0.038 0.564 -0.349 0.229 -0.102 RESID 43 (V): 3.108 0.029 ----- 0.672 2.721 0.133 RESID 44 (P): ----- 0.551 0.566 -1.452 0.744 ----- RESID 45 (F): -4.574 -0.019 ----- ----- ----- -0.161 RESID 46 (A): -2.879 0.106 0.186 1.160 -0.558 0.290 RESID 47 (D): -0.692 -0.051 -1.088 -0.101 0.009 0.094 RESID 48 (D): -2.570 -0.051 0.134 -1.382 -1.156 -0.202 RESID 49 (A): 1.442 -0.290 2.257 0.589 -1.108 -0.168 RESID 50 (E): 2.102 -0.148 0.392 1.174 -2.031 -0.132 RESID 51 (I): 3.016 0.270 ----- -0.496 1.758 -0.019 RESID 52 (P): ----- 0.149 -0.650 -0.297 0.160 ----- RESID 53 (G): -0.635 ----- 0.123 -0.294 ----- -0.002 RESID 54 (T): 1.918 0.551 -0.341 -0.863 1.077 0.029 RESID 55 (W): -1.233 -0.231 0.156 -0.707 -1.331 -0.892 RESID 56 (L): 5.721 0.079 -0.891 -0.854 -1.952 -0.399 RESID 57 (C): -0.307 -0.290 ----- 2.298 -1.068 -0.746 RESID 58 (R): ----- 0.150 -1.127 -0.344 0.476 ----- RESID 59 (N): -1.469 0.118 -0.304 -0.970 -0.803 -0.076 RESID 60 (G): 0.999 ----- -0.122 0.170 ----- 0.342 RESID 61 (M): -0.944 -0.121 -0.104 1.223 -0.774 -0.023 RESID 62 (E): -2.302 0.330 ----- 0.252 0.155 -0.058 RESID 63 (G): 1.363 ----- -1.267 -0.349 ----- 1.018 RESID 64 (T): -2.887 0.193 0.399 -0.165 -0.292 -0.120 RESID 65 (L): -0.866 -0.279 0.665 0.715 0.973 -0.362 RESID 66 (I): 4.341 -0.535 2.110 1.996 -2.951 0.346 RESID 67 (E): 3.467 -0.294 0.857 0.228 -0.877 -0.024 RESID 68 (G): -3.085 ----- -0.280 -0.687 ----- -0.322 RESID 69 (D): 1.833 0.050 0.590 0.390 0.331 0.022 RESID 70 (L): 3.573 0.009 ----- 1.653 -3.061 0.773 RESID 71 (P): ----- ----- -0.120 -1.346 -0.357 ----- RESID 72 (E): 2.814 -0.070 ----- -0.073 0.403 0.123 RESID 73 (P): ----- -0.028 0.214 0.726 -0.727 ----- RESID 74 (K): -1.895 0.097 -0.223 -0.976 0.102 -0.215 RESID 75 (K): 1.267 0.085 ----- -1.099 0.777 0.389 RESID 76 (V): -3.694 -0.124 0.489 1.134 -2.541 -0.119 RESID 77 (K): 1.659 0.187 ----- -1.019 0.029 0.012 RESID 79 (P): ----- ----- -0.086 0.114 -0.489 ----- DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 68 Average Difference: -0.123 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 66 Average Difference: -0.004 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 59 Average Difference: -0.160 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 72 Average Difference: -0.146 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 64 Average Difference: 0.100 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: -0.008 +/- 0.440 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.868 0.472 RESID 2 (M): CA 56.327 56.327 55.072 1.256 RESID 3 (A): N 124.076 124.076 129.705 -5.629 RESID 3 (A): HA 4.281 4.281 4.388 -0.107 RESID 3 (A): CA 53.025 53.025 52.186 0.839 RESID 3 (A): CB 19.086 19.086 19.364 -0.279 RESID 3 (A): H 8.326 8.326 8.684 -0.358 RESID 4 (D): N 118.673 118.673 120.606 -1.933 RESID 4 (D): HA 4.549 4.549 4.731 -0.182 RESID 4 (D): C 176.499 176.499 175.500 0.999 RESID 4 (D): CA 54.797 54.797 54.234 0.563 RESID 4 (D): CB 41.188 41.188 41.408 -0.220 RESID 4 (D): H 8.049 8.049 8.598 -0.549 RESID 5 (R): N 120.383 120.383 120.371 0.012 RESID 5 (R): HA 4.308 4.308 4.674 -0.366 RESID 5 (R): C 176.469 176.469 175.988 0.481 RESID 5 (R): CA 56.584 56.584 54.834 1.750 RESID 5 (R): CB 30.752 30.752 32.857 -2.105 RESID 5 (R): H 8.058 8.058 7.985 0.073 RESID 6 (V): N 120.669 120.669 120.391 0.278 RESID 6 (V): HA 4.059 4.059 4.228 -0.169 RESID 6 (V): C 176.285 176.285 174.976 1.309 RESID 6 (V): CA 62.747 62.747 62.520 0.227 RESID 6 (V): CB 32.600 32.600 31.326 1.274 RESID 6 (V): H 8.020 8.020 8.635 -0.615 RESID 7 (L): N 125.547 125.547 122.673 2.874 RESID 7 (L): HA 4.362 4.362 4.390 -0.028 RESID 7 (L): C 177.360 177.360 177.169 0.191 RESID 7 (L): CA 55.196 55.196 55.087 0.109 RESID 7 (L): CB 42.304 42.304 42.187 0.117 RESID 7 (L): H 8.235 8.235 7.822 0.413 RESID 8 (R): N 121.734 121.734 122.974 -1.240 RESID 8 (R): HA 4.345 4.345 4.456 -0.111 RESID 8 (R): C 177.802 177.802 177.119 0.683 RESID 8 (R): CA 56.374 56.374 55.319 1.056 RESID 8 (R): CB 30.841 30.841 30.694 0.147 RESID 8 (R): H 8.280 8.280 8.316 -0.036 RESID 9 (G): N 109.647 109.647 110.056 -0.409 RESID 9 (G): C 174.225 174.225 174.152 0.073 RESID 9 (G): CA 45.347 45.347 44.967 0.380 RESID 9 (G): H 8.354 8.354 8.675 -0.321 RESID 10 (S): N 115.620 115.620 116.487 -0.867 RESID 10 (S): HA 4.475 4.475 4.596 -0.121 RESID 10 (S): C 174.691 174.691 174.884 -0.193 RESID 10 (S): CA 58.446 58.446 58.286 0.160 RESID 10 (S): CB 64.049 64.049 63.415 0.634 RESID 10 (S): H 8.185 8.185 8.206 -0.021 RESID 11 (R): N 122.715 122.715 126.899 -4.184 RESID 11 (R): HA 4.383 4.383 4.628 -0.245 RESID 11 (R): C 176.278 176.278 175.680 0.598 RESID 11 (R): CA 56.181 56.181 55.533 0.647 RESID 11 (R): CB 30.590 30.590 30.056 0.534 RESID 11 (R): H 8.386 8.386 8.775 -0.389 RESID 12 (L): N 122.775 122.775 120.736 2.039 RESID 12 (L): HA 4.371 4.371 4.035 0.336 RESID 12 (L): C 176.823 176.823 175.078 1.745 RESID 12 (L): CA 55.429 55.429 55.581 -0.152 RESID 12 (L): CB 42.347 42.347 41.609 0.738 RESID 12 (L): H 8.217 8.217 8.086 0.131 RESID 13 (G): N 109.772 109.772 103.977 5.795 RESID 13 (G): C 173.740 173.740 173.414 0.326 RESID 13 (G): CA 45.250 45.250 45.411 -0.161 RESID 13 (G): H 8.338 8.338 7.824 0.514 RESID 14 (A): N 123.692 123.692 121.615 2.077 RESID 14 (A): HA 4.376 4.376 4.146 0.230 RESID 14 (A): C 177.684 177.684 177.040 0.644 RESID 14 (A): CA 52.454 52.454 53.185 -0.731 RESID 14 (A): CB 19.439 19.439 18.423 1.016 RESID 14 (A): H 8.047 8.047 8.626 -0.579 RESID 15 (V): N 118.835 118.835 117.695 1.140 RESID 15 (V): HA 4.138 4.138 4.430 -0.292 RESID 15 (V): C 175.925 175.925 174.712 1.213 RESID 15 (V): CA 62.021 62.021 61.508 0.513 RESID 15 (V): CB 33.019 33.019 34.588 -1.569 RESID 15 (V): H 8.042 8.042 7.735 0.307 RESID 16 (S): N 118.794 118.794 121.211 -2.417 RESID 16 (S): HA 4.475 4.475 4.496 -0.021 RESID 16 (S): C 174.069 174.069 173.692 0.377 RESID 16 (S): CA 57.828 57.828 57.913 -0.085 RESID 16 (S): CB 64.013 64.013 63.397 0.616 RESID 16 (S): H 8.219 8.219 8.315 -0.096 RESID 17 (Y): N 122.260 122.260 121.962 0.298 RESID 17 (Y): HA 4.652 4.652 4.706 -0.054 RESID 17 (Y): H 8.199 8.199 7.920 0.279 RESID 18 (E): N 121.782 121.782 122.390 -0.608 RESID 18 (E): HA 4.327 4.327 4.314 0.013 RESID 18 (E): C 176.661 176.661 175.830 0.831 RESID 18 (E): CA 56.717 56.717 57.130 -0.413 RESID 18 (E): CB 30.423 30.423 29.657 0.766 RESID 18 (E): H 8.383 8.383 8.639 -0.256 RESID 19 (T): N 114.132 114.132 120.646 -6.514 RESID 19 (T): HA 4.325 4.325 4.618 -0.293 RESID 19 (T): C 174.397 174.397 174.380 0.017 RESID 19 (T): CA 62.085 62.085 61.449 0.636 RESID 19 (T): CB 69.671 69.671 70.910 -1.239 RESID 19 (T): H 8.079 8.079 8.247 -0.168 RESID 20 (D): N 122.401 122.401 127.433 -5.032 RESID 20 (D): HA 4.628 4.628 4.723 -0.095 RESID 20 (D): C 176.376 176.376 176.464 -0.088 RESID 20 (D): CA 54.433 54.433 53.911 0.522 RESID 20 (D): CB 41.196 41.196 39.494 1.702 RESID 20 (D): H 8.321 8.321 8.851 -0.530 RESID 21 (R): N 121.010 121.010 117.720 3.290 RESID 21 (R): HA 4.299 4.299 3.823 0.476 RESID 21 (R): C 176.202 176.202 174.454 1.748 RESID 21 (R): CA 56.330 56.330 57.616 -1.286 RESID 21 (R): CB 30.620 30.620 28.142 2.478 RESID 21 (R): H 8.189 8.189 8.121 0.068 RESID 22 (N): N 118.684 118.684 116.885 1.799 RESID 22 (N): HA 4.665 4.665 4.861 -0.196 RESID 22 (N): CA 53.427 53.427 52.033 1.394 RESID 22 (N): CB 38.740 38.740 39.755 -1.015 RESID 22 (N): H 8.373 8.373 8.011 0.362 RESID 24 (D): N 120.787 120.787 119.008 1.779 RESID 24 (D): HA 4.579 4.579 4.638 -0.059 RESID 24 (D): C 176.115 176.115 174.469 1.646 RESID 24 (D): CA 54.648 54.648 53.026 1.622 RESID 24 (D): CB 41.104 41.104 43.481 -2.377 RESID 24 (D): H 8.309 8.309 8.154 0.155 RESID 25 (L): N 121.597 121.597 119.724 1.873 RESID 25 (L): HA 4.347 4.347 4.740 -0.393 RESID 25 (L): C 176.751 176.751 175.375 1.376 RESID 25 (L): CA 54.849 54.849 54.661 0.188 RESID 25 (L): CB 42.389 42.389 42.871 -0.482 RESID 25 (L): H 8.070 8.070 8.290 -0.220 RESID 26 (A): N 125.667 125.667 119.347 6.320 RESID 26 (A): HA 4.580 4.580 4.132 0.448 RESID 26 (A): CA 50.520 50.520 51.820 -1.300 RESID 26 (A): CB 18.271 18.271 17.201 1.070 RESID 26 (A): H 8.084 8.084 8.604 -0.520 RESID 27 (P): HA 4.445 4.445 4.416 0.029 RESID 27 (P): C 176.611 176.611 175.816 0.795 RESID 27 (P): CA 63.123 63.123 63.084 0.039 RESID 27 (P): CB 32.032 32.032 32.355 -0.323 RESID 28 (R): N 120.415 120.415 119.091 1.324 RESID 28 (R): HA 4.590 4.590 5.206 -0.616 RESID 28 (R): C 176.078 176.078 174.900 1.178 RESID 28 (R): CA 55.478 55.478 54.340 1.138 RESID 28 (R): CB 32.064 32.064 33.748 -1.684 RESID 28 (R): H 8.304 8.304 8.345 -0.041 RESID 29 (Q): N 119.910 119.910 119.386 0.524 RESID 29 (Q): HA 4.607 4.607 4.652 -0.045 RESID 29 (Q): C 174.364 174.364 174.720 -0.356 RESID 29 (Q): CA 54.864 54.864 55.178 -0.314 RESID 29 (Q): CB 31.310 31.310 31.674 -0.364 RESID 29 (Q): H 8.740 8.740 9.027 -0.287 RESID 30 (I): N 122.866 122.866 126.543 -3.677 RESID 30 (I): HA 4.607 4.607 4.498 0.109 RESID 30 (I): C 175.085 175.085 175.582 -0.497 RESID 30 (I): CA 59.582 59.582 60.644 -1.062 RESID 30 (I): CB 38.900 38.900 37.065 1.835 RESID 30 (I): H 8.423 8.423 8.789 -0.366 RESID 31 (A): N 131.578 131.578 131.421 0.157 RESID 31 (A): HA 4.580 4.580 5.074 -0.494 RESID 31 (A): C 174.794 174.794 176.207 -1.413 RESID 31 (A): CA 50.483 50.483 50.002 0.481 RESID 31 (A): CB 23.290 23.290 21.568 1.722 RESID 31 (A): H 8.805 8.805 8.680 0.125 RESID 32 (R): N 120.518 120.518 118.523 1.995 RESID 32 (R): HA 5.457 5.457 5.551 -0.094 RESID 32 (R): C 173.912 173.912 175.439 -1.527 RESID 32 (R): CA 54.364 54.364 55.130 -0.766 RESID 32 (R): CB 33.477 33.477 34.455 -0.978 RESID 32 (R): H 8.285 8.285 8.050 0.235 RESID 33 (Y): N 120.036 120.036 119.050 0.986 RESID 33 (Y): HA 5.015 5.015 5.230 -0.215 RESID 33 (Y): H 8.908 8.908 9.461 -0.553 RESID 34 (R): N 121.138 121.138 124.112 -2.974 RESID 34 (R): HA 5.830 5.830 5.186 0.644 RESID 34 (R): CA 54.008 54.008 54.596 -0.588 RESID 34 (R): CB 34.196 34.196 33.279 0.917 RESID 34 (R): H 8.932 8.932 9.183 -0.251 RESID 35 (T): N 119.525 119.525 118.613 0.912 RESID 35 (T): HA 5.060 5.060 4.655 0.405 RESID 35 (T): CA 61.364 61.364 60.351 1.013 RESID 35 (T): CB 70.537 70.537 70.331 0.206 RESID 35 (T): H 9.579 9.579 8.926 0.653 RESID 36 (D): N 120.847 120.847 119.349 1.498 RESID 36 (D): HA 4.492 4.492 4.574 -0.082 RESID 36 (D): C 176.203 176.203 176.904 -0.701 RESID 36 (D): CA 57.693 57.693 55.947 1.746 RESID 36 (D): CB 40.824 40.824 40.561 0.263 RESID 36 (D): H 9.591 9.591 9.063 0.528 RESID 37 (N): N 114.763 114.763 116.635 -1.872 RESID 37 (N): HA 4.717 4.717 4.805 -0.088 RESID 37 (N): C 176.169 176.169 176.316 -0.147 RESID 37 (N): CA 52.621 52.621 52.850 -0.229 RESID 37 (N): CB 37.567 37.567 38.920 -1.353 RESID 37 (N): H 7.840 7.840 7.628 0.212 RESID 38 (G): N 108.761 108.761 108.639 0.122 RESID 38 (G): C 174.400 174.400 174.362 0.038 RESID 38 (G): CA 45.100 45.100 45.324 -0.224 RESID 38 (G): H 8.529 8.529 7.973 0.556 RESID 39 (E): N 120.688 120.688 121.729 -1.041 RESID 39 (E): HA 4.123 4.123 4.174 -0.051 RESID 39 (E): C 174.240 174.240 175.920 -1.680 RESID 39 (E): CA 57.736 57.736 56.342 1.394 RESID 39 (E): CB 31.146 31.146 29.927 1.219 RESID 39 (E): H 7.169 7.169 7.924 -0.755 RESID 40 (E): N 118.428 118.428 124.630 -6.202 RESID 40 (E): HA 5.611 5.611 5.329 0.282 RESID 40 (E): C 175.971 175.971 175.590 0.381 RESID 40 (E): CA 54.260 54.260 55.499 -1.239 RESID 40 (E): CB 33.358 33.358 31.750 1.608 RESID 40 (E): H 7.904 7.904 8.602 -0.698 RESID 41 (F): N 119.780 119.780 123.769 -3.989 RESID 41 (F): HA 4.748 4.748 4.882 -0.134 RESID 41 (F): H 9.195 9.195 9.183 0.012 RESID 42 (E): N 121.875 121.875 119.816 2.059 RESID 42 (E): HA 5.099 5.099 5.107 -0.008 RESID 42 (E): C 176.519 176.519 175.794 0.725 RESID 42 (E): CA 55.311 55.311 55.495 -0.183 RESID 42 (E): CB 31.526 31.526 31.025 0.501 RESID 42 (E): H 8.750 8.750 8.720 0.030 RESID 43 (V): N 127.451 127.451 124.762 2.689 RESID 43 (V): HA 4.471 4.471 4.404 0.067 RESID 43 (V): CA 59.164 59.164 58.559 0.605 RESID 43 (V): CB 36.059 36.059 33.621 2.438 RESID 43 (V): H 9.404 9.404 9.177 0.227 RESID 44 (P): HA 5.188 5.188 4.759 0.429 RESID 44 (P): C 176.234 176.234 175.640 0.594 RESID 44 (P): CA 61.310 61.310 62.212 -0.902 RESID 44 (P): CB 32.386 32.386 31.727 0.659 RESID 45 (F): N 119.984 119.984 125.144 -5.160 RESID 45 (F): HA 4.597 4.597 4.552 0.045 RESID 45 (F): H 8.904 8.904 9.040 -0.136 RESID 46 (A): N 123.127 123.127 125.774 -2.647 RESID 46 (A): HA 4.457 4.457 4.495 -0.038 RESID 46 (A): C 178.306 178.306 178.376 -0.070 RESID 46 (A): CA 52.310 52.310 51.039 1.271 RESID 46 (A): CB 19.768 19.768 20.355 -0.587 RESID 46 (A): H 8.698 8.698 8.303 0.395 RESID 47 (D): N 119.553 119.553 119.958 -0.405 RESID 47 (D): HA 4.317 4.317 4.339 -0.022 RESID 47 (D): C 175.925 175.925 177.023 -1.098 RESID 47 (D): CA 56.533 56.533 56.968 -0.434 RESID 47 (D): CB 40.999 40.999 41.109 -0.110 RESID 47 (D): H 8.581 8.581 8.617 -0.036 RESID 48 (D): N 115.591 115.591 117.187 -1.596 RESID 48 (D): HA 4.559 4.559 4.580 -0.021 RESID 48 (D): C 175.786 175.786 176.170 -0.384 RESID 48 (D): CA 53.108 53.108 54.433 -1.325 RESID 48 (D): CB 40.032 40.032 40.932 -0.900 RESID 48 (D): H 8.267 8.267 8.468 -0.201 RESID 49 (A): N 122.557 122.557 123.873 -1.316 RESID 49 (A): HA 4.372 4.372 4.623 -0.251 RESID 49 (A): C 177.382 177.382 175.448 1.934 RESID 49 (A): CA 52.025 52.025 51.429 0.596 RESID 49 (A): CB 20.826 20.826 21.783 -0.957 RESID 49 (A): H 7.406 7.406 7.701 -0.295 RESID 50 (E): N 120.785 120.785 119.021 1.764 RESID 50 (E): HA 4.223 4.223 4.440 -0.217 RESID 50 (E): C 175.524 175.524 174.736 0.788 RESID 50 (E): CA 55.425 55.425 54.330 1.095 RESID 50 (E): CB 30.153 30.153 32.590 -2.437 RESID 50 (E): H 8.220 8.220 8.367 -0.147 RESID 51 (I): N 127.057 127.057 124.312 2.745 RESID 51 (I): HA 3.512 3.512 3.233 0.279 RESID 51 (I): CA 57.945 57.945 58.415 -0.470 RESID 51 (I): CB 37.480 37.480 35.786 1.694 RESID 51 (I): H 8.182 8.182 8.206 -0.024 RESID 52 (P): HA 4.714 4.714 4.577 0.137 RESID 52 (P): C 177.921 177.921 178.554 -0.633 RESID 52 (P): CA 62.258 62.258 62.548 -0.290 RESID 52 (P): CB 32.985 32.985 32.833 0.152 RESID 53 (G): N 107.334 107.334 107.902 -0.568 RESID 53 (G): C 174.372 174.372 174.242 0.130 RESID 53 (G): CA 46.713 46.713 47.004 -0.291 RESID 53 (G): H 8.894 8.894 8.898 -0.004 RESID 54 (T): N 110.577 110.577 108.627 1.950 RESID 54 (T): HA 5.668 5.668 5.057 0.611 RESID 54 (T): C 172.778 172.778 173.126 -0.348 RESID 54 (T): CA 59.297 59.297 60.193 -0.895 RESID 54 (T): CB 72.778 72.778 71.685 1.093 RESID 54 (T): H 7.669 7.669 7.635 0.034 RESID 55 (W): N 120.997 120.997 122.225 -1.228 RESID 55 (W): HA 4.450 4.450 4.693 -0.243 RESID 55 (W): C 174.283 174.283 174.130 0.153 RESID 55 (W): CA 56.208 56.208 56.910 -0.702 RESID 55 (W): CB 31.498 31.498 32.863 -1.365 RESID 55 (W): H 8.175 8.175 9.107 -0.932 RESID 56 (L): N 130.472 130.472 125.666 4.806 RESID 56 (L): HA 4.187 4.187 4.154 0.033 RESID 56 (L): C 175.164 175.164 176.348 -1.184 RESID 56 (L): CA 54.689 54.689 55.525 -0.836 RESID 56 (L): CB 39.940 39.940 42.040 -2.100 RESID 56 (L): H 7.372 7.372 7.715 -0.343 RESID 57 (C): N 125.569 125.569 126.049 -0.480 RESID 57 (C): HA 4.304 4.304 4.618 -0.314 RESID 57 (C): CA 59.968 59.968 57.617 2.351 RESID 57 (C): CB 29.133 29.133 30.263 -1.130 RESID 57 (C): H 8.121 8.121 8.802 -0.681 RESID 58 (R): HA 3.998 3.998 3.811 0.187 RESID 58 (R): C 175.571 175.571 176.478 -0.907 RESID 58 (R): CA 58.250 58.250 58.543 -0.293 RESID 58 (R): CB 29.992 29.992 29.591 0.401 RESID 59 (N): N 114.999 114.999 116.617 -1.618 RESID 59 (N): HA 4.624 4.624 4.542 0.082 RESID 59 (N): C 175.929 175.929 176.230 -0.301 RESID 59 (N): CA 52.391 52.391 53.430 -1.039 RESID 59 (N): CB 37.672 37.672 38.536 -0.864 RESID 59 (N): H 6.928 6.928 6.974 -0.046 RESID 60 (G): N 107.329 107.329 105.229 2.100 RESID 60 (G): C 173.345 173.345 173.735 -0.390 RESID 60 (G): CA 45.277 45.277 45.093 0.185 RESID 60 (G): H 8.230 8.230 7.921 0.309 RESID 61 (M): N 118.228 118.228 118.816 -0.588 RESID 61 (M): HA 4.548 4.548 4.755 -0.207 RESID 61 (M): C 174.356 174.356 174.303 0.053 RESID 61 (M): CA 54.209 54.209 52.831 1.378 RESID 61 (M): CB 35.036 35.036 35.089 -0.053 RESID 61 (M): H 7.399 7.399 7.603 -0.204 RESID 62 (E): N 121.898 121.898 122.873 -0.975 RESID 62 (E): HA 4.511 4.511 4.177 0.334 RESID 62 (E): CA 56.573 56.573 56.540 0.033 RESID 62 (E): CB 30.516 30.516 30.241 0.275 RESID 62 (E): H 8.736 8.736 8.693 0.043 RESID 63 (G): N 116.874 116.874 115.405 1.469 RESID 63 (G): C 172.166 172.166 173.440 -1.274 RESID 63 (G): CA 44.281 44.281 44.489 -0.208 RESID 63 (G): H 9.780 9.780 8.769 1.011 RESID 64 (T): N 116.937 116.937 119.922 -2.985 RESID 64 (T): HA 5.059 5.059 4.804 0.255 RESID 64 (T): C 174.688 174.688 174.026 0.662 RESID 64 (T): CA 61.917 61.917 62.171 -0.254 RESID 64 (T): CB 70.939 70.939 71.481 -0.542 RESID 64 (T): H 8.816 8.816 8.930 -0.114 RESID 65 (L): N 129.791 129.791 130.783 -0.992 RESID 65 (L): HA 3.785 3.785 4.060 -0.275 RESID 65 (L): C 176.585 176.585 176.101 0.484 RESID 65 (L): CA 56.115 56.115 55.777 0.338 RESID 65 (L): CB 43.242 43.242 42.288 0.954 RESID 65 (L): H 8.185 8.185 8.465 -0.280 RESID 66 (I): N 127.678 127.678 123.088 4.590 RESID 66 (I): HA 4.128 4.128 4.522 -0.394 RESID 66 (I): C 175.698 175.698 175.088 0.610 RESID 66 (I): CA 60.945 60.945 58.695 2.250 RESID 66 (I): CB 38.591 38.591 40.900 -2.309 RESID 66 (I): H 8.712 8.712 8.111 0.601 RESID 67 (E): N 126.146 126.146 122.586 3.560 RESID 67 (E): HA 4.309 4.309 4.269 0.040 RESID 67 (E): C 176.557 176.557 176.432 0.125 RESID 67 (E): CA 56.551 56.551 57.448 -0.897 RESID 67 (E): CB 31.051 31.051 29.188 1.863 RESID 67 (E): H 8.389 8.389 8.563 -0.174 RESID 68 (G): N 109.660 109.660 112.735 -3.075 RESID 68 (G): C 173.461 173.461 172.115 1.346 RESID 68 (G): CA 45.184 45.184 45.026 0.158 RESID 68 (G): H 8.336 8.336 8.211 0.125 RESID 69 (D): N 120.238 120.238 118.395 1.843 RESID 69 (D): HA 4.626 4.626 5.054 -0.428 RESID 69 (D): C 175.943 175.943 175.350 0.593 RESID 69 (D): CA 54.172 54.172 53.000 1.172 RESID 69 (D): CB 41.340 41.340 42.709 -1.369 RESID 69 (D): H 8.230 8.230 7.830 0.400 RESID 70 (L): N 123.251 123.251 121.937 1.314 RESID 70 (L): HA 4.617 4.617 4.530 0.087 RESID 70 (L): CA 52.960 52.960 53.135 -0.175 RESID 70 (L): CB 42.082 42.082 41.669 0.413 RESID 70 (L): H 8.119 8.119 8.470 -0.351 RESID 71 (P): C 176.637 176.637 176.157 0.480 RESID 71 (P): CA 62.920 62.920 62.385 0.535 RESID 71 (P): CB 32.045 32.045 30.268 1.777 RESID 72 (E): N 121.854 121.854 118.004 3.850 RESID 72 (E): HA 4.536 4.536 3.974 0.562 RESID 72 (E): CA 54.700 54.700 56.615 -1.915 RESID 72 (E): CB 29.932 29.932 28.174 1.758 RESID 72 (E): H 8.292 8.292 8.061 0.231 RESID 73 (P): HA 4.432 4.432 4.474 -0.042 RESID 73 (P): C 177.042 177.042 175.256 1.786 RESID 73 (P): CA 63.552 63.552 62.570 0.982 RESID 73 (P): CB 32.034 32.034 30.432 1.602 RESID 74 (K): N 120.562 120.562 119.403 1.159 RESID 74 (K): HA 4.284 4.284 4.421 -0.137 RESID 74 (K): C 176.581 176.581 176.259 0.322 RESID 74 (K): CA 56.258 56.258 56.467 -0.208 RESID 74 (K): CB 32.876 32.876 34.224 -1.348 RESID 74 (K): H 8.336 8.336 8.305 0.031 RESID 75 (K): N 122.512 122.512 123.488 -0.976 RESID 75 (K): HA 4.358 4.358 4.238 0.120 RESID 75 (K): CA 56.163 56.163 57.236 -1.073 RESID 75 (K): CB 33.111 33.111 32.867 0.244 RESID 75 (K): H 8.208 8.208 7.802 0.406 RESID 76 (V): N 121.638 121.638 123.744 -2.106 RESID 76 (V): HA 4.116 4.116 4.307 -0.191 RESID 76 (V): C 175.802 175.802 175.174 0.628 RESID 76 (V): CA 62.002 62.002 62.202 -0.200 RESID 76 (V): CB 33.053 33.053 34.448 -1.395 RESID 76 (V): H 8.076 8.076 8.131 -0.055 RESID 77 (K): N 127.091 127.091 125.751 1.340 RESID 77 (K): HA 4.639 4.639 4.868 -0.229 RESID 77 (K): CA 53.971 53.971 54.418 -0.447 RESID 77 (K): CB 32.666 32.666 33.537 -0.871 RESID 77 (K): H 8.383 8.383 8.210 0.173 RESID 79 (P): C 176.060 176.060 176.203 -0.143 RESID 79 (P): CA 63.267 63.267 63.025 0.242 RESID 79 (P): CB 31.907 31.907 32.413 -0.506 N HA C CA CB H RESID 3 (A): -5.629 -0.107 ----- 0.839 -0.279 -0.358 RESID 4 (D): -1.933 -0.182 0.999 0.563 -0.220 -0.549 RESID 5 (R): 0.012 -0.366 0.481 1.750 -2.105 0.073 RESID 6 (V): 0.278 -0.169 1.309 0.227 1.274 -0.615 RESID 7 (L): 2.874 -0.028 0.191 0.109 0.117 0.413 RESID 8 (R): -1.240 -0.111 0.683 1.056 0.147 -0.036 RESID 9 (G): -0.409 ----- 0.073 0.380 ----- -0.321 RESID 10 (S): -0.867 -0.121 -0.193 0.160 0.634 -0.021 RESID 11 (R): -4.184 -0.245 0.598 0.647 0.534 -0.389 RESID 12 (L): 2.039 0.336 1.745 -0.152 0.738 0.131 RESID 13 (G): 5.795 ----- 0.326 -0.161 ----- 0.514 RESID 14 (A): 2.077 0.230 0.644 -0.731 1.016 -0.579 RESID 15 (V): 1.140 -0.292 1.213 0.513 -1.569 0.307 RESID 16 (S): -2.417 -0.021 0.377 -0.085 0.616 -0.096 RESID 17 (Y): 0.298 -0.054 ----- ----- ----- 0.279 RESID 18 (E): -0.608 0.013 0.831 -0.413 0.766 -0.256 RESID 19 (T): -6.514 -0.293 0.017 0.636 -1.239 -0.168 RESID 20 (D): -5.032 -0.095 -0.088 0.522 1.702 -0.530 RESID 21 (R): 3.290 0.476 1.748 -1.286 2.478 0.068 RESID 22 (N): 1.799 -0.196 ----- 1.394 -1.015 0.362 RESID 24 (D): 1.779 -0.059 1.646 1.622 -2.377 0.155 RESID 25 (L): 1.873 -0.393 1.376 0.188 -0.482 -0.220 RESID 26 (A): 6.320 0.448 ----- -1.300 1.070 -0.520 RESID 27 (P): ----- 0.029 0.795 0.039 -0.323 ----- RESID 28 (R): 1.324 -0.616 1.178 1.138 -1.684 -0.041 RESID 29 (Q): 0.524 -0.045 -0.356 -0.314 -0.364 -0.287 RESID 30 (I): -3.677 0.109 -0.497 -1.062 1.835 -0.366 RESID 31 (A): 0.157 -0.494 -1.413 0.481 1.722 0.125 RESID 32 (R): 1.995 -0.094 -1.527 -0.766 -0.978 0.235 RESID 33 (Y): 0.986 -0.215 ----- ----- ----- -0.553 RESID 34 (R): -2.974 0.644 ----- -0.588 0.917 -0.251 RESID 35 (T): 0.912 0.405 ----- 1.013 0.206 0.653 RESID 36 (D): 1.498 -0.082 -0.701 1.746 0.263 0.528 RESID 37 (N): -1.872 -0.088 -0.147 -0.229 -1.353 0.212 RESID 38 (G): 0.122 ----- 0.038 -0.224 ----- 0.556 RESID 39 (E): -1.041 -0.051 -1.680 1.394 1.219 -0.755 RESID 40 (E): -6.202 0.282 0.381 -1.239 1.608 -0.698 RESID 41 (F): -3.989 -0.134 ----- ----- ----- 0.012 RESID 42 (E): 2.059 -0.008 0.725 -0.183 0.501 0.030 RESID 43 (V): 2.689 0.067 ----- 0.605 2.438 0.227 RESID 44 (P): ----- 0.429 0.594 -0.902 0.659 ----- RESID 45 (F): -5.160 0.045 ----- ----- ----- -0.136 RESID 46 (A): -2.647 -0.038 -0.070 1.271 -0.587 0.395 RESID 47 (D): -0.405 -0.022 -1.098 -0.434 -0.110 -0.036 RESID 48 (D): -1.596 -0.021 -0.384 -1.325 -0.900 -0.201 RESID 49 (A): -1.316 -0.251 1.934 0.596 -0.957 -0.295 RESID 50 (E): 1.764 -0.217 0.788 1.095 -2.437 -0.147 RESID 51 (I): 2.745 0.279 ----- -0.470 1.694 -0.024 RESID 52 (P): ----- 0.137 -0.633 -0.290 0.152 ----- RESID 53 (G): -0.568 ----- 0.130 -0.291 ----- -0.004 RESID 54 (T): 1.950 0.611 -0.348 -0.895 1.093 0.034 RESID 55 (W): -1.228 -0.243 0.153 -0.702 -1.365 -0.932 RESID 56 (L): 4.806 0.033 -1.184 -0.836 -2.100 -0.343 RESID 57 (C): -0.480 -0.314 ----- 2.351 -1.130 -0.681 RESID 58 (R): ----- 0.187 -0.907 -0.293 0.401 ----- RESID 59 (N): -1.618 0.082 -0.301 -1.039 -0.864 -0.046 RESID 60 (G): 2.100 ----- -0.390 0.185 ----- 0.309 RESID 61 (M): -0.588 -0.207 0.053 1.378 -0.053 -0.204 RESID 62 (E): -0.975 0.334 ----- 0.033 0.275 0.043 RESID 63 (G): 1.469 ----- -1.274 -0.208 ----- 1.011 RESID 64 (T): -2.985 0.255 0.662 -0.254 -0.542 -0.114 RESID 65 (L): -0.992 -0.275 0.484 0.338 0.954 -0.280 RESID 66 (I): 4.590 -0.394 0.610 2.250 -2.309 0.601 RESID 67 (E): 3.560 0.040 0.125 -0.897 1.863 -0.174 RESID 68 (G): -3.075 ----- 1.346 0.158 ----- 0.125 RESID 69 (D): 1.843 -0.428 0.593 1.172 -1.369 0.400 RESID 70 (L): 1.314 0.087 ----- -0.175 0.413 -0.351 RESID 71 (P): ----- ----- 0.480 0.535 1.777 ----- RESID 72 (E): 3.850 0.562 ----- -1.915 1.758 0.231 RESID 73 (P): ----- -0.042 1.786 0.982 1.602 ----- RESID 74 (K): 1.159 -0.137 0.322 -0.208 -1.348 0.031 RESID 75 (K): -0.976 0.120 ----- -1.073 0.244 0.406 RESID 76 (V): -2.106 -0.191 0.628 -0.200 -1.395 -0.055 RESID 77 (K): 1.340 -0.229 ----- -0.447 -0.871 0.173 RESID 79 (P): ----- ----- -0.143 0.242 -0.506 ----- DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 68 Average Difference: 0.014 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 66 Average Difference: 0.020 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 59 Average Difference: -0.258 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 72 Average Difference: -0.129 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 64 Average Difference: -0.029 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 68 Average Difference: 0.044 +/- 0.378 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.963 1.377 RESID 2 (M): CA 56.327 56.327 54.620 1.707 RESID 3 (A): N 124.076 124.076 124.245 -0.169 RESID 3 (A): HA 4.281 4.281 4.363 -0.082 RESID 3 (A): CA 53.025 53.025 52.046 0.979 RESID 3 (A): CB 19.086 19.086 19.664 -0.578 RESID 3 (A): H 8.326 8.326 8.523 -0.197 RESID 4 (D): N 118.673 118.673 120.447 -1.774 RESID 4 (D): HA 4.549 4.549 4.631 -0.082 RESID 4 (D): C 176.499 176.499 176.690 -0.191 RESID 4 (D): CA 54.797 54.797 53.973 0.824 RESID 4 (D): CB 41.188 41.188 41.873 -0.685 RESID 4 (D): H 8.049 8.049 8.722 -0.673 RESID 5 (R): N 120.383 120.383 119.629 0.754 RESID 5 (R): HA 4.308 4.308 4.351 -0.043 RESID 5 (R): C 176.469 176.469 175.608 0.861 RESID 5 (R): CA 56.584 56.584 56.447 0.137 RESID 5 (R): CB 30.752 30.752 31.061 -0.309 RESID 5 (R): H 8.058 8.058 7.766 0.292 RESID 6 (V): N 120.669 120.669 121.594 -0.925 RESID 6 (V): HA 4.059 4.059 4.189 -0.130 RESID 6 (V): C 176.285 176.285 174.450 1.835 RESID 6 (V): CA 62.747 62.747 62.155 0.592 RESID 6 (V): CB 32.600 32.600 32.134 0.466 RESID 6 (V): H 8.020 8.020 8.398 -0.378 RESID 7 (L): N 125.547 125.547 121.263 4.284 RESID 7 (L): HA 4.362 4.362 4.725 -0.363 RESID 7 (L): C 177.360 177.360 175.965 1.395 RESID 7 (L): CA 55.196 55.196 53.638 1.558 RESID 7 (L): CB 42.304 42.304 45.429 -3.125 RESID 7 (L): H 8.235 8.235 7.729 0.506 RESID 8 (R): N 121.734 121.734 120.288 1.446 RESID 8 (R): HA 4.345 4.345 4.438 -0.093 RESID 8 (R): C 177.802 177.802 177.512 0.290 RESID 8 (R): CA 56.374 56.374 55.949 0.425 RESID 8 (R): CB 30.841 30.841 31.014 -0.173 RESID 8 (R): H 8.280 8.280 8.502 -0.222 RESID 9 (G): N 109.647 109.647 109.034 0.613 RESID 9 (G): C 174.225 174.225 173.801 0.424 RESID 9 (G): CA 45.347 45.347 45.224 0.123 RESID 9 (G): H 8.354 8.354 8.712 -0.358 RESID 10 (S): N 115.620 115.620 113.736 1.884 RESID 10 (S): HA 4.475 4.475 4.691 -0.216 RESID 10 (S): C 174.691 174.691 173.564 1.127 RESID 10 (S): CA 58.446 58.446 56.748 1.698 RESID 10 (S): CB 64.049 64.049 66.045 -1.996 RESID 10 (S): H 8.185 8.185 7.562 0.623 RESID 11 (R): N 122.715 122.715 119.555 3.160 RESID 11 (R): HA 4.383 4.383 4.528 -0.145 RESID 11 (R): C 176.278 176.278 176.062 0.216 RESID 11 (R): CA 56.181 56.181 56.313 -0.132 RESID 11 (R): CB 30.590 30.590 30.903 -0.313 RESID 11 (R): H 8.386 8.386 8.631 -0.245 RESID 12 (L): N 122.775 122.775 120.687 2.088 RESID 12 (L): HA 4.371 4.371 3.976 0.395 RESID 12 (L): C 176.823 176.823 178.166 -1.343 RESID 12 (L): CA 55.429 55.429 55.727 -0.298 RESID 12 (L): CB 42.347 42.347 42.049 0.298 RESID 12 (L): H 8.217 8.217 7.768 0.449 RESID 13 (G): N 109.772 109.772 108.461 1.311 RESID 13 (G): C 173.740 173.740 173.183 0.557 RESID 13 (G): CA 45.250 45.250 45.794 -0.544 RESID 13 (G): H 8.338 8.338 8.769 -0.431 RESID 14 (A): N 123.692 123.692 120.309 3.383 RESID 14 (A): HA 4.376 4.376 4.935 -0.559 RESID 14 (A): C 177.684 177.684 175.518 2.166 RESID 14 (A): CA 52.454 52.454 51.334 1.119 RESID 14 (A): CB 19.439 19.439 22.282 -2.843 RESID 14 (A): H 8.047 8.047 7.352 0.695 RESID 15 (V): N 118.835 118.835 116.434 2.401 RESID 15 (V): HA 4.138 4.138 4.717 -0.579 RESID 15 (V): C 175.925 175.925 175.578 0.347 RESID 15 (V): CA 62.021 62.021 61.479 0.542 RESID 15 (V): CB 33.019 33.019 33.805 -0.786 RESID 15 (V): H 8.042 8.042 8.134 -0.092 RESID 16 (S): N 118.794 118.794 120.681 -1.887 RESID 16 (S): HA 4.475 4.475 4.582 -0.107 RESID 16 (S): C 174.069 174.069 174.080 -0.011 RESID 16 (S): CA 57.828 57.828 57.950 -0.122 RESID 16 (S): CB 64.013 64.013 64.118 -0.105 RESID 16 (S): H 8.219 8.219 8.332 -0.113 RESID 17 (Y): N 122.260 122.260 116.464 5.796 RESID 17 (Y): HA 4.652 4.652 4.697 -0.045 RESID 17 (Y): H 8.199 8.199 7.886 0.313 RESID 18 (E): N 121.782 121.782 119.079 2.703 RESID 18 (E): HA 4.327 4.327 3.767 0.560 RESID 18 (E): C 176.661 176.661 175.684 0.977 RESID 18 (E): CA 56.717 56.717 57.396 -0.679 RESID 18 (E): CB 30.423 30.423 27.515 2.908 RESID 18 (E): H 8.383 8.383 8.615 -0.232 RESID 19 (T): N 114.132 114.132 108.159 5.973 RESID 19 (T): HA 4.325 4.325 4.197 0.128 RESID 19 (T): C 174.397 174.397 173.615 0.782 RESID 19 (T): CA 62.085 62.085 62.850 -0.765 RESID 19 (T): CB 69.671 69.671 67.799 1.872 RESID 19 (T): H 8.079 8.079 7.835 0.244 RESID 20 (D): N 122.401 122.401 121.556 0.845 RESID 20 (D): HA 4.628 4.628 4.620 0.008 RESID 20 (D): C 176.376 176.376 175.998 0.378 RESID 20 (D): CA 54.433 54.433 55.062 -0.629 RESID 20 (D): CB 41.196 41.196 42.170 -0.974 RESID 20 (D): H 8.321 8.321 7.933 0.388 RESID 21 (R): N 121.010 121.010 126.728 -5.718 RESID 21 (R): HA 4.299 4.299 4.577 -0.278 RESID 21 (R): C 176.202 176.202 175.038 1.164 RESID 21 (R): CA 56.330 56.330 55.482 0.848 RESID 21 (R): CB 30.620 30.620 29.949 0.671 RESID 21 (R): H 8.189 8.189 8.610 -0.421 RESID 22 (N): N 118.684 118.684 120.076 -1.392 RESID 22 (N): HA 4.665 4.665 4.589 0.076 RESID 22 (N): CA 53.427 53.427 53.498 -0.072 RESID 22 (N): CB 38.740 38.740 39.271 -0.531 RESID 22 (N): H 8.373 8.373 8.443 -0.070 RESID 24 (D): N 120.787 120.787 122.989 -2.202 RESID 24 (D): HA 4.579 4.579 4.761 -0.182 RESID 24 (D): C 176.115 176.115 174.595 1.520 RESID 24 (D): CA 54.648 54.648 53.190 1.458 RESID 24 (D): CB 41.104 41.104 43.531 -2.427 RESID 24 (D): H 8.309 8.309 8.057 0.252 RESID 25 (L): N 121.597 121.597 121.027 0.570 RESID 25 (L): HA 4.347 4.347 4.531 -0.184 RESID 25 (L): C 176.751 176.751 175.640 1.111 RESID 25 (L): CA 54.849 54.849 54.854 -0.005 RESID 25 (L): CB 42.389 42.389 43.370 -0.981 RESID 25 (L): H 8.070 8.070 8.158 -0.088 RESID 26 (A): N 125.667 125.667 124.863 0.804 RESID 26 (A): HA 4.580 4.580 4.790 -0.210 RESID 26 (A): CA 50.520 50.520 51.090 -0.570 RESID 26 (A): CB 18.271 18.271 19.986 -1.715 RESID 26 (A): H 8.084 8.084 8.054 0.030 RESID 27 (P): HA 4.445 4.445 4.631 -0.186 RESID 27 (P): C 176.611 176.611 175.271 1.340 RESID 27 (P): CA 63.123 63.123 63.130 -0.007 RESID 27 (P): CB 32.032 32.032 29.889 2.143 RESID 28 (R): N 120.415 120.415 119.658 0.757 RESID 28 (R): HA 4.590 4.590 5.124 -0.534 RESID 28 (R): C 176.078 176.078 175.158 0.920 RESID 28 (R): CA 55.478 55.478 54.391 1.087 RESID 28 (R): CB 32.064 32.064 33.834 -1.770 RESID 28 (R): H 8.304 8.304 7.975 0.329 RESID 29 (Q): N 119.910 119.910 118.935 0.975 RESID 29 (Q): HA 4.607 4.607 4.701 -0.094 RESID 29 (Q): C 174.364 174.364 174.425 -0.061 RESID 29 (Q): CA 54.864 54.864 55.017 -0.153 RESID 29 (Q): CB 31.310 31.310 32.241 -0.931 RESID 29 (Q): H 8.740 8.740 9.041 -0.301 RESID 30 (I): N 122.866 122.866 126.465 -3.599 RESID 30 (I): HA 4.607 4.607 4.493 0.114 RESID 30 (I): C 175.085 175.085 175.253 -0.168 RESID 30 (I): CA 59.582 59.582 59.298 0.284 RESID 30 (I): CB 38.900 38.900 36.112 2.788 RESID 30 (I): H 8.423 8.423 8.845 -0.422 RESID 31 (A): N 131.578 131.578 131.034 0.544 RESID 31 (A): HA 4.580 4.580 5.191 -0.611 RESID 31 (A): C 174.794 174.794 176.492 -1.698 RESID 31 (A): CA 50.483 50.483 49.962 0.521 RESID 31 (A): CB 23.290 23.290 21.913 1.377 RESID 31 (A): H 8.805 8.805 8.828 -0.023 RESID 32 (R): N 120.518 120.518 119.046 1.472 RESID 32 (R): HA 5.457 5.457 5.527 -0.070 RESID 32 (R): C 173.912 173.912 175.366 -1.454 RESID 32 (R): CA 54.364 54.364 54.742 -0.378 RESID 32 (R): CB 33.477 33.477 34.225 -0.748 RESID 32 (R): H 8.285 8.285 8.233 0.052 RESID 33 (Y): N 120.036 120.036 119.286 0.750 RESID 33 (Y): HA 5.015 5.015 5.256 -0.241 RESID 33 (Y): H 8.908 8.908 9.505 -0.597 RESID 34 (R): N 121.138 121.138 123.452 -2.314 RESID 34 (R): HA 5.830 5.830 5.220 0.610 RESID 34 (R): CA 54.008 54.008 54.545 -0.537 RESID 34 (R): CB 34.196 34.196 33.568 0.628 RESID 34 (R): H 8.932 8.932 9.183 -0.251 RESID 35 (T): N 119.525 119.525 119.793 -0.268 RESID 35 (T): HA 5.060 5.060 4.608 0.452 RESID 35 (T): CA 61.364 61.364 60.749 0.615 RESID 35 (T): CB 70.537 70.537 69.899 0.638 RESID 35 (T): H 9.579 9.579 8.950 0.629 RESID 36 (D): N 120.847 120.847 119.424 1.423 RESID 36 (D): HA 4.492 4.492 4.560 -0.068 RESID 36 (D): C 176.203 176.203 176.431 -0.228 RESID 36 (D): CA 57.693 57.693 56.316 1.377 RESID 36 (D): CB 40.824 40.824 40.827 -0.003 RESID 36 (D): H 9.591 9.591 8.699 0.892 RESID 37 (N): N 114.763 114.763 115.831 -1.068 RESID 37 (N): HA 4.717 4.717 4.807 -0.090 RESID 37 (N): C 176.169 176.169 176.204 -0.035 RESID 37 (N): CA 52.621 52.621 52.715 -0.094 RESID 37 (N): CB 37.567 37.567 38.779 -1.212 RESID 37 (N): H 7.840 7.840 7.724 0.116 RESID 38 (G): N 108.761 108.761 108.713 0.048 RESID 38 (G): C 174.400 174.400 174.417 -0.017 RESID 38 (G): CA 45.100 45.100 45.371 -0.271 RESID 38 (G): H 8.529 8.529 7.894 0.635 RESID 39 (E): N 120.688 120.688 121.697 -1.009 RESID 39 (E): HA 4.123 4.123 4.188 -0.065 RESID 39 (E): C 174.240 174.240 175.958 -1.718 RESID 39 (E): CA 57.736 57.736 56.393 1.343 RESID 39 (E): CB 31.146 31.146 29.935 1.211 RESID 39 (E): H 7.169 7.169 7.987 -0.818 RESID 40 (E): N 118.428 118.428 124.610 -6.182 RESID 40 (E): HA 5.611 5.611 5.339 0.272 RESID 40 (E): C 175.971 175.971 175.611 0.360 RESID 40 (E): CA 54.260 54.260 55.464 -1.204 RESID 40 (E): CB 33.358 33.358 31.738 1.619 RESID 40 (E): H 7.904 7.904 8.619 -0.715 RESID 41 (F): N 119.780 119.780 123.835 -4.055 RESID 41 (F): HA 4.748 4.748 4.907 -0.159 RESID 41 (F): H 9.195 9.195 9.244 -0.049 RESID 42 (E): N 121.875 121.875 120.102 1.773 RESID 42 (E): HA 5.099 5.099 5.118 -0.019 RESID 42 (E): C 176.519 176.519 175.592 0.927 RESID 42 (E): CA 55.311 55.311 55.599 -0.288 RESID 42 (E): CB 31.526 31.526 31.483 0.042 RESID 42 (E): H 8.750 8.750 8.696 0.054 RESID 43 (V): N 127.451 127.451 125.189 2.262 RESID 43 (V): HA 4.471 4.471 4.479 -0.008 RESID 43 (V): CA 59.164 59.164 58.744 0.420 RESID 43 (V): CB 36.059 36.059 33.485 2.574 RESID 43 (V): H 9.404 9.404 9.130 0.274 RESID 44 (P): HA 5.188 5.188 4.735 0.453 RESID 44 (P): C 176.234 176.234 175.908 0.326 RESID 44 (P): CA 61.310 61.310 62.709 -1.399 RESID 44 (P): CB 32.386 32.386 32.003 0.383 RESID 45 (F): N 119.984 119.984 123.359 -3.375 RESID 45 (F): HA 4.597 4.597 4.709 -0.112 RESID 45 (F): H 8.904 8.904 9.082 -0.178 RESID 46 (A): N 123.127 123.127 125.333 -2.206 RESID 46 (A): HA 4.457 4.457 4.508 -0.051 RESID 46 (A): C 178.306 178.306 178.193 0.113 RESID 46 (A): CA 52.310 52.310 50.811 1.499 RESID 46 (A): CB 19.768 19.768 20.705 -0.937 RESID 46 (A): H 8.698 8.698 8.190 0.508 RESID 47 (D): N 119.553 119.553 120.386 -0.833 RESID 47 (D): HA 4.317 4.317 4.342 -0.025 RESID 47 (D): C 175.925 175.925 176.699 -0.774 RESID 47 (D): CA 56.533 56.533 56.721 -0.188 RESID 47 (D): CB 40.999 40.999 41.014 -0.015 RESID 47 (D): H 8.581 8.581 8.543 0.038 RESID 48 (D): N 115.591 115.591 116.569 -0.978 RESID 48 (D): HA 4.559 4.559 4.597 -0.038 RESID 48 (D): C 175.786 175.786 176.339 -0.553 RESID 48 (D): CA 53.108 53.108 54.386 -1.278 RESID 48 (D): CB 40.032 40.032 41.028 -0.996 RESID 48 (D): H 8.267 8.267 8.580 -0.313 RESID 49 (A): N 122.557 122.557 123.914 -1.357 RESID 49 (A): HA 4.372 4.372 4.633 -0.261 RESID 49 (A): C 177.382 177.382 175.244 2.138 RESID 49 (A): CA 52.025 52.025 51.333 0.692 RESID 49 (A): CB 20.826 20.826 21.625 -0.799 RESID 49 (A): H 7.406 7.406 7.820 -0.414 RESID 50 (E): N 120.785 120.785 117.397 3.388 RESID 50 (E): HA 4.223 4.223 4.355 -0.132 RESID 50 (E): C 175.524 175.524 174.177 1.347 RESID 50 (E): CA 55.425 55.425 54.539 0.886 RESID 50 (E): CB 30.153 30.153 32.270 -2.117 RESID 50 (E): H 8.220 8.220 8.205 0.015 RESID 51 (I): N 127.057 127.057 121.481 5.576 RESID 51 (I): HA 3.512 3.512 3.460 0.052 RESID 51 (I): CA 57.945 57.945 57.789 0.156 RESID 51 (I): CB 37.480 37.480 35.862 1.618 RESID 51 (I): H 8.182 8.182 8.199 -0.017 RESID 52 (P): HA 4.714 4.714 4.596 0.118 RESID 52 (P): C 177.921 177.921 178.529 -0.608 RESID 52 (P): CA 62.258 62.258 62.412 -0.154 RESID 52 (P): CB 32.985 32.985 33.140 -0.155 RESID 53 (G): N 107.334 107.334 107.921 -0.587 RESID 53 (G): C 174.372 174.372 174.222 0.150 RESID 53 (G): CA 46.713 46.713 47.097 -0.384 RESID 53 (G): H 8.894 8.894 8.930 -0.036 RESID 54 (T): N 110.577 110.577 108.949 1.628 RESID 54 (T): HA 5.668 5.668 5.040 0.628 RESID 54 (T): C 172.778 172.778 173.077 -0.299 RESID 54 (T): CA 59.297 59.297 60.709 -1.413 RESID 54 (T): CB 72.778 72.778 72.125 0.653 RESID 54 (T): H 7.669 7.669 7.633 0.036 RESID 55 (W): N 120.997 120.997 122.235 -1.238 RESID 55 (W): HA 4.450 4.450 4.808 -0.358 RESID 55 (W): C 174.283 174.283 173.615 0.668 RESID 55 (W): CA 56.208 56.208 56.821 -0.613 RESID 55 (W): CB 31.498 31.498 32.316 -0.818 RESID 55 (W): H 8.175 8.175 9.044 -0.869 RESID 56 (L): N 130.472 130.472 125.214 5.258 RESID 56 (L): HA 4.187 4.187 4.053 0.134 RESID 56 (L): C 175.164 175.164 175.953 -0.789 RESID 56 (L): CA 54.689 54.689 55.297 -0.608 RESID 56 (L): CB 39.940 39.940 42.179 -2.239 RESID 56 (L): H 7.372 7.372 7.936 -0.564 RESID 57 (C): N 125.569 125.569 124.400 1.169 RESID 57 (C): HA 4.304 4.304 4.464 -0.160 RESID 57 (C): CA 59.968 59.968 59.053 0.915 RESID 57 (C): CB 29.133 29.133 29.267 -0.134 RESID 57 (C): H 8.121 8.121 8.796 -0.675 RESID 58 (R): HA 3.998 3.998 3.923 0.075 RESID 58 (R): C 175.571 175.571 176.617 -1.046 RESID 58 (R): CA 58.250 58.250 58.506 -0.256 RESID 58 (R): CB 29.992 29.992 29.413 0.579 RESID 59 (N): N 114.999 114.999 116.118 -1.119 RESID 59 (N): HA 4.624 4.624 4.497 0.127 RESID 59 (N): C 175.929 175.929 176.233 -0.304 RESID 59 (N): CA 52.391 52.391 53.411 -1.020 RESID 59 (N): CB 37.672 37.672 38.396 -0.724 RESID 59 (N): H 6.928 6.928 6.977 -0.049 RESID 60 (G): N 107.329 107.329 106.068 1.261 RESID 60 (G): C 173.345 173.345 173.486 -0.141 RESID 60 (G): CA 45.277 45.277 45.106 0.171 RESID 60 (G): H 8.230 8.230 7.821 0.409 RESID 61 (M): N 118.228 118.228 119.215 -0.987 RESID 61 (M): HA 4.548 4.548 4.676 -0.128 RESID 61 (M): C 174.356 174.356 174.695 -0.339 RESID 61 (M): CA 54.209 54.209 52.962 1.247 RESID 61 (M): CB 35.036 35.036 35.209 -0.173 RESID 61 (M): H 7.399 7.399 7.490 -0.091 RESID 62 (E): N 121.898 121.898 123.601 -1.703 RESID 62 (E): HA 4.511 4.511 4.187 0.324 RESID 62 (E): CA 56.573 56.573 56.682 -0.109 RESID 62 (E): CB 30.516 30.516 29.751 0.765 RESID 62 (E): H 8.736 8.736 8.781 -0.045 RESID 63 (G): N 116.874 116.874 114.390 2.484 RESID 63 (G): C 172.166 172.166 173.583 -1.417 RESID 63 (G): CA 44.281 44.281 44.484 -0.203 RESID 63 (G): H 9.780 9.780 8.663 1.117 RESID 64 (T): N 116.937 116.937 119.099 -2.162 RESID 64 (T): HA 5.059 5.059 4.808 0.251 RESID 64 (T): C 174.688 174.688 174.091 0.597 RESID 64 (T): CA 61.917 61.917 62.348 -0.431 RESID 64 (T): CB 70.939 70.939 71.591 -0.651 RESID 64 (T): H 8.816 8.816 8.797 0.019 RESID 65 (L): N 129.791 129.791 130.941 -1.150 RESID 65 (L): HA 3.785 3.785 4.045 -0.260 RESID 65 (L): C 176.585 176.585 175.967 0.618 RESID 65 (L): CA 56.115 56.115 55.782 0.333 RESID 65 (L): CB 43.242 43.242 42.272 0.970 RESID 65 (L): H 8.185 8.185 8.493 -0.308 RESID 66 (I): N 127.678 127.678 123.890 3.788 RESID 66 (I): HA 4.128 4.128 4.608 -0.480 RESID 66 (I): C 175.698 175.698 174.101 1.597 RESID 66 (I): CA 60.945 60.945 59.100 1.845 RESID 66 (I): CB 38.591 38.591 42.194 -3.603 RESID 66 (I): H 8.712 8.712 8.297 0.415 RESID 67 (E): N 126.146 126.146 122.096 4.050 RESID 67 (E): HA 4.309 4.309 4.627 -0.318 RESID 67 (E): C 176.557 176.557 176.217 0.340 RESID 67 (E): CA 56.551 56.551 56.227 0.323 RESID 67 (E): CB 31.051 31.051 32.187 -1.136 RESID 67 (E): H 8.389 8.389 8.470 -0.081 RESID 68 (G): N 109.660 109.660 111.692 -2.032 RESID 68 (G): C 173.461 173.461 173.668 -0.207 RESID 68 (G): CA 45.184 45.184 45.549 -0.365 RESID 68 (G): H 8.336 8.336 8.625 -0.289 RESID 69 (D): N 120.238 120.238 119.909 0.329 RESID 69 (D): HA 4.626 4.626 4.718 -0.092 RESID 69 (D): C 175.943 175.943 175.301 0.642 RESID 69 (D): CA 54.172 54.172 53.808 0.364 RESID 69 (D): CB 41.340 41.340 42.858 -1.518 RESID 69 (D): H 8.230 8.230 7.759 0.471 RESID 70 (L): N 123.251 123.251 123.972 -0.721 RESID 70 (L): HA 4.617 4.617 4.227 0.390 RESID 70 (L): CA 52.960 52.960 54.860 -1.900 RESID 70 (L): CB 42.082 42.082 41.994 0.088 RESID 70 (L): H 8.119 8.119 8.431 -0.312 RESID 71 (P): C 176.637 176.637 176.165 0.472 RESID 71 (P): CA 62.920 62.920 62.164 0.756 RESID 71 (P): CB 32.045 32.045 30.333 1.712 RESID 72 (E): N 121.854 121.854 116.727 5.127 RESID 72 (E): HA 4.536 4.536 3.945 0.591 RESID 72 (E): CA 54.700 54.700 56.548 -1.848 RESID 72 (E): CB 29.932 29.932 28.172 1.760 RESID 72 (E): H 8.292 8.292 8.085 0.207 RESID 73 (P): HA 4.432 4.432 4.141 0.291 RESID 73 (P): C 177.042 177.042 176.129 0.913 RESID 73 (P): CA 63.552 63.552 63.793 -0.241 RESID 73 (P): CB 32.034 32.034 31.849 0.186 RESID 74 (K): N 120.562 120.562 120.193 0.369 RESID 74 (K): HA 4.284 4.284 4.084 0.200 RESID 74 (K): C 176.581 176.581 176.642 -0.061 RESID 74 (K): CA 56.258 56.258 56.866 -0.608 RESID 74 (K): CB 32.876 32.876 32.927 -0.051 RESID 74 (K): H 8.336 8.336 8.277 0.059 RESID 75 (K): N 122.512 122.512 122.079 0.433 RESID 75 (K): HA 4.358 4.358 4.720 -0.362 RESID 75 (K): CA 56.163 56.163 55.107 1.056 RESID 75 (K): CB 33.111 33.111 34.712 -1.601 RESID 75 (K): H 8.208 8.208 8.453 -0.245 RESID 76 (V): N 121.638 121.638 119.544 2.094 RESID 76 (V): HA 4.116 4.116 4.138 -0.022 RESID 76 (V): C 175.802 175.802 176.155 -0.353 RESID 76 (V): CA 62.002 62.002 61.471 0.531 RESID 76 (V): CB 33.053 33.053 32.249 0.804 RESID 76 (V): H 8.076 8.076 8.205 -0.129 RESID 77 (K): N 127.091 127.091 118.192 8.899 RESID 77 (K): HA 4.639 4.639 4.060 0.579 RESID 77 (K): CA 53.971 53.971 56.312 -2.341 RESID 77 (K): CB 32.666 32.666 30.358 2.308 RESID 77 (K): H 8.383 8.383 8.492 -0.109 RESID 79 (P): C 176.060 176.060 176.791 -0.731 RESID 79 (P): CA 63.267 63.267 62.575 0.692 RESID 79 (P): CB 31.907 31.907 32.869 -0.962 N HA C CA CB H RESID 3 (A): -0.169 -0.082 ----- 0.979 -0.578 -0.197 RESID 4 (D): -1.774 -0.082 -0.191 0.824 -0.685 -0.673 RESID 5 (R): 0.754 -0.043 0.861 0.137 -0.309 0.292 RESID 6 (V): -0.925 -0.130 1.835 0.592 0.466 -0.378 RESID 7 (L): 4.284 -0.363 1.395 1.558 -3.125 0.506 RESID 8 (R): 1.446 -0.093 0.290 0.425 -0.173 -0.222 RESID 9 (G): 0.613 ----- 0.424 0.123 ----- -0.358 RESID 10 (S): 1.884 -0.216 1.127 1.698 -1.996 0.623 RESID 11 (R): 3.160 -0.145 0.216 -0.132 -0.313 -0.245 RESID 12 (L): 2.088 0.395 -1.343 -0.298 0.298 0.449 RESID 13 (G): 1.311 ----- 0.557 -0.544 ----- -0.431 RESID 14 (A): 3.383 -0.559 2.166 1.119 -2.843 0.695 RESID 15 (V): 2.401 -0.579 0.347 0.542 -0.786 -0.092 RESID 16 (S): -1.887 -0.107 -0.011 -0.122 -0.105 -0.113 RESID 17 (Y): 5.796 -0.045 ----- ----- ----- 0.313 RESID 18 (E): 2.703 0.560 0.977 -0.679 2.908 -0.232 RESID 19 (T): 5.973 0.128 0.782 -0.765 1.872 0.244 RESID 20 (D): 0.845 0.008 0.378 -0.629 -0.974 0.388 RESID 21 (R): -5.718 -0.278 1.164 0.848 0.671 -0.421 RESID 22 (N): -1.392 0.076 ----- -0.072 -0.531 -0.070 RESID 24 (D): -2.202 -0.182 1.520 1.458 -2.427 0.252 RESID 25 (L): 0.570 -0.184 1.111 -0.005 -0.981 -0.088 RESID 26 (A): 0.804 -0.210 ----- -0.570 -1.715 0.030 RESID 27 (P): ----- -0.186 1.340 -0.007 2.143 ----- RESID 28 (R): 0.757 -0.534 0.920 1.087 -1.770 0.329 RESID 29 (Q): 0.975 -0.094 -0.061 -0.153 -0.931 -0.301 RESID 30 (I): -3.599 0.114 -0.168 0.284 2.788 -0.422 RESID 31 (A): 0.544 -0.611 -1.698 0.521 1.377 -0.023 RESID 32 (R): 1.472 -0.070 -1.454 -0.378 -0.748 0.052 RESID 33 (Y): 0.750 -0.241 ----- ----- ----- -0.597 RESID 34 (R): -2.314 0.610 ----- -0.537 0.628 -0.251 RESID 35 (T): -0.268 0.452 ----- 0.615 0.638 0.629 RESID 36 (D): 1.423 -0.068 -0.228 1.377 -0.003 0.892 RESID 37 (N): -1.068 -0.090 -0.035 -0.094 -1.212 0.116 RESID 38 (G): 0.048 ----- -0.017 -0.271 ----- 0.635 RESID 39 (E): -1.009 -0.065 -1.718 1.343 1.211 -0.818 RESID 40 (E): -6.182 0.272 0.360 -1.204 1.619 -0.715 RESID 41 (F): -4.055 -0.159 ----- ----- ----- -0.049 RESID 42 (E): 1.773 -0.019 0.927 -0.288 0.042 0.054 RESID 43 (V): 2.262 -0.008 ----- 0.420 2.574 0.274 RESID 44 (P): ----- 0.453 0.326 -1.399 0.383 ----- RESID 45 (F): -3.375 -0.112 ----- ----- ----- -0.178 RESID 46 (A): -2.206 -0.051 0.113 1.499 -0.937 0.508 RESID 47 (D): -0.833 -0.025 -0.774 -0.188 -0.015 0.038 RESID 48 (D): -0.978 -0.038 -0.553 -1.278 -0.996 -0.313 RESID 49 (A): -1.357 -0.261 2.138 0.692 -0.799 -0.414 RESID 50 (E): 3.388 -0.132 1.347 0.886 -2.117 0.015 RESID 51 (I): 5.576 0.052 ----- 0.156 1.618 -0.017 RESID 52 (P): ----- 0.118 -0.608 -0.154 -0.155 ----- RESID 53 (G): -0.587 ----- 0.150 -0.384 ----- -0.036 RESID 54 (T): 1.628 0.628 -0.299 -1.413 0.653 0.036 RESID 55 (W): -1.238 -0.358 0.668 -0.613 -0.818 -0.869 RESID 56 (L): 5.258 0.134 -0.789 -0.608 -2.239 -0.564 RESID 57 (C): 1.169 -0.160 ----- 0.915 -0.134 -0.675 RESID 58 (R): ----- 0.075 -1.046 -0.256 0.579 ----- RESID 59 (N): -1.119 0.127 -0.304 -1.020 -0.724 -0.049 RESID 60 (G): 1.261 ----- -0.141 0.171 ----- 0.409 RESID 61 (M): -0.987 -0.128 -0.339 1.247 -0.173 -0.091 RESID 62 (E): -1.703 0.324 ----- -0.109 0.765 -0.045 RESID 63 (G): 2.484 ----- -1.417 -0.203 ----- 1.117 RESID 64 (T): -2.162 0.251 0.597 -0.431 -0.651 0.019 RESID 65 (L): -1.150 -0.260 0.618 0.333 0.970 -0.308 RESID 66 (I): 3.788 -0.480 1.597 1.845 -3.603 0.415 RESID 67 (E): 4.050 -0.318 0.340 0.323 -1.136 -0.081 RESID 68 (G): -2.032 ----- -0.207 -0.365 ----- -0.289 RESID 69 (D): 0.329 -0.092 0.642 0.364 -1.518 0.471 RESID 70 (L): -0.721 0.390 ----- -1.900 0.088 -0.312 RESID 71 (P): ----- ----- 0.472 0.756 1.712 ----- RESID 72 (E): 5.127 0.591 ----- -1.848 1.760 0.207 RESID 73 (P): ----- 0.291 0.913 -0.241 0.186 ----- RESID 74 (K): 0.369 0.200 -0.061 -0.608 -0.051 0.059 RESID 75 (K): 0.433 -0.362 ----- 1.056 -1.601 -0.245 RESID 76 (V): 2.094 -0.022 -0.353 0.531 0.804 -0.129 RESID 77 (K): 8.899 0.579 ----- -2.341 2.308 -0.109 RESID 79 (P): ----- ----- -0.731 0.692 -0.962 ----- DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 68 Average Difference: -0.601 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 66 Average Difference: 0.021 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 59 Average Difference: -0.262 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 72 Average Difference: -0.097 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 64 Average Difference: 0.153 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 68 Average Difference: 0.020 +/- 0.407 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.271 1.069 RESID 2 (M): CA 56.327 56.327 55.455 0.872 RESID 3 (A): N 124.076 124.076 127.080 -3.004 RESID 3 (A): HA 4.281 4.281 4.241 0.040 RESID 3 (A): CA 53.025 53.025 53.383 -0.358 RESID 3 (A): CB 19.086 19.086 18.942 0.144 RESID 3 (A): H 8.326 8.326 8.541 -0.215 RESID 4 (D): N 118.673 118.673 118.726 -0.053 RESID 4 (D): HA 4.549 4.549 4.581 -0.032 RESID 4 (D): C 176.499 176.499 175.745 0.754 RESID 4 (D): CA 54.797 54.797 53.516 1.281 RESID 4 (D): CB 41.188 41.188 38.543 2.645 RESID 4 (D): H 8.049 8.049 8.750 -0.701 RESID 5 (R): N 120.383 120.383 119.670 0.713 RESID 5 (R): HA 4.308 4.308 4.223 0.085 RESID 5 (R): C 176.469 176.469 176.231 0.238 RESID 5 (R): CA 56.584 56.584 55.970 0.614 RESID 5 (R): CB 30.752 30.752 28.762 1.990 RESID 5 (R): H 8.058 8.058 7.790 0.268 RESID 6 (V): N 120.669 120.669 117.294 3.375 RESID 6 (V): HA 4.059 4.059 4.153 -0.094 RESID 6 (V): C 176.285 176.285 176.011 0.274 RESID 6 (V): CA 62.747 62.747 61.309 1.438 RESID 6 (V): CB 32.600 32.600 32.519 0.081 RESID 6 (V): H 8.020 8.020 7.471 0.549 RESID 7 (L): N 125.547 125.547 123.382 2.165 RESID 7 (L): HA 4.362 4.362 4.265 0.097 RESID 7 (L): C 177.360 177.360 176.649 0.711 RESID 7 (L): CA 55.196 55.196 55.656 -0.460 RESID 7 (L): CB 42.304 42.304 41.485 0.819 RESID 7 (L): H 8.235 8.235 8.287 -0.052 RESID 8 (R): N 121.734 121.734 120.960 0.774 RESID 8 (R): HA 4.345 4.345 4.395 -0.050 RESID 8 (R): C 177.802 177.802 177.133 0.669 RESID 8 (R): CA 56.374 56.374 55.827 0.547 RESID 8 (R): CB 30.841 30.841 33.006 -2.165 RESID 8 (R): H 8.280 8.280 8.493 -0.213 RESID 9 (G): N 109.647 109.647 114.078 -4.431 RESID 9 (G): C 174.225 174.225 175.942 -1.717 RESID 9 (G): CA 45.347 45.347 46.554 -1.207 RESID 9 (G): H 8.354 8.354 8.693 -0.339 RESID 10 (S): N 115.620 115.620 117.572 -1.952 RESID 10 (S): HA 4.475 4.475 4.140 0.335 RESID 10 (S): C 174.691 174.691 176.617 -1.926 RESID 10 (S): CA 58.446 58.446 60.641 -2.195 RESID 10 (S): CB 64.049 64.049 63.382 0.667 RESID 10 (S): H 8.185 8.185 8.153 0.032 RESID 11 (R): N 122.715 122.715 120.597 2.118 RESID 11 (R): HA 4.383 4.383 4.157 0.226 RESID 11 (R): C 176.278 176.278 178.232 -1.954 RESID 11 (R): CA 56.181 56.181 57.635 -1.454 RESID 11 (R): CB 30.590 30.590 29.785 0.805 RESID 11 (R): H 8.386 8.386 8.324 0.062 RESID 12 (L): N 122.775 122.775 119.098 3.677 RESID 12 (L): HA 4.371 4.371 4.083 0.288 RESID 12 (L): C 176.823 176.823 177.486 -0.663 RESID 12 (L): CA 55.429 55.429 55.743 -0.314 RESID 12 (L): CB 42.347 42.347 42.356 -0.009 RESID 12 (L): H 8.217 8.217 7.570 0.647 RESID 13 (G): N 109.772 109.772 106.168 3.604 RESID 13 (G): C 173.740 173.740 174.335 -0.595 RESID 13 (G): CA 45.250 45.250 45.288 -0.038 RESID 13 (G): H 8.338 8.338 7.536 0.802 RESID 14 (A): N 123.692 123.692 120.912 2.780 RESID 14 (A): HA 4.376 4.376 4.265 0.111 RESID 14 (A): C 177.684 177.684 176.750 0.934 RESID 14 (A): CA 52.454 52.454 52.257 0.197 RESID 14 (A): CB 19.439 19.439 19.754 -0.315 RESID 14 (A): H 8.047 8.047 7.902 0.145 RESID 15 (V): N 118.835 118.835 117.003 1.832 RESID 15 (V): HA 4.138 4.138 4.658 -0.520 RESID 15 (V): C 175.925 175.925 175.370 0.555 RESID 15 (V): CA 62.021 62.021 61.714 0.307 RESID 15 (V): CB 33.019 33.019 33.676 -0.657 RESID 15 (V): H 8.042 8.042 8.270 -0.228 RESID 16 (S): N 118.794 118.794 119.793 -0.999 RESID 16 (S): HA 4.475 4.475 4.876 -0.401 RESID 16 (S): C 174.069 174.069 173.002 1.067 RESID 16 (S): CA 57.828 57.828 58.443 -0.615 RESID 16 (S): CB 64.013 64.013 63.761 0.252 RESID 16 (S): H 8.219 8.219 8.736 -0.517 RESID 17 (Y): N 122.260 122.260 118.370 3.890 RESID 17 (Y): HA 4.652 4.652 4.804 -0.152 RESID 17 (Y): H 8.199 8.199 8.327 -0.128 RESID 18 (E): N 121.782 121.782 121.151 0.631 RESID 18 (E): HA 4.327 4.327 4.427 -0.100 RESID 18 (E): C 176.661 176.661 175.267 1.394 RESID 18 (E): CA 56.717 56.717 56.212 0.506 RESID 18 (E): CB 30.423 30.423 29.845 0.578 RESID 18 (E): H 8.383 8.383 9.163 -0.780 RESID 19 (T): N 114.132 114.132 109.316 4.816 RESID 19 (T): HA 4.325 4.325 4.276 0.049 RESID 19 (T): C 174.397 174.397 174.522 -0.125 RESID 19 (T): CA 62.085 62.085 63.025 -0.940 RESID 19 (T): CB 69.671 69.671 68.416 1.255 RESID 19 (T): H 8.079 8.079 7.622 0.457 RESID 20 (D): N 122.401 122.401 119.245 3.156 RESID 20 (D): HA 4.628 4.628 4.479 0.149 RESID 20 (D): C 176.376 176.376 176.965 -0.589 RESID 20 (D): CA 54.433 54.433 54.313 0.120 RESID 20 (D): CB 41.196 41.196 39.263 1.933 RESID 20 (D): H 8.321 8.321 9.151 -0.830 RESID 21 (R): N 121.010 121.010 117.806 3.204 RESID 21 (R): HA 4.299 4.299 4.431 -0.132 RESID 21 (R): C 176.202 176.202 176.101 0.101 RESID 21 (R): CA 56.330 56.330 56.262 0.068 RESID 21 (R): CB 30.620 30.620 30.778 -0.158 RESID 21 (R): H 8.189 8.189 7.596 0.593 RESID 22 (N): N 118.684 118.684 116.969 1.715 RESID 22 (N): HA 4.665 4.665 4.912 -0.247 RESID 22 (N): CA 53.427 53.427 52.607 0.820 RESID 22 (N): CB 38.740 38.740 40.943 -2.203 RESID 22 (N): H 8.373 8.373 7.460 0.913 RESID 24 (D): N 120.787 120.787 120.019 0.768 RESID 24 (D): HA 4.579 4.579 4.526 0.053 RESID 24 (D): C 176.115 176.115 175.098 1.017 RESID 24 (D): CA 54.648 54.648 54.800 -0.152 RESID 24 (D): CB 41.104 41.104 41.280 -0.176 RESID 24 (D): H 8.309 8.309 8.414 -0.105 RESID 25 (L): N 121.597 121.597 121.697 -0.100 RESID 25 (L): HA 4.347 4.347 4.577 -0.230 RESID 25 (L): C 176.751 176.751 175.907 0.844 RESID 25 (L): CA 54.849 54.849 54.483 0.366 RESID 25 (L): CB 42.389 42.389 43.163 -0.774 RESID 25 (L): H 8.070 8.070 8.242 -0.172 RESID 26 (A): N 125.667 125.667 122.457 3.210 RESID 26 (A): HA 4.580 4.580 4.209 0.371 RESID 26 (A): CA 50.520 50.520 51.610 -1.090 RESID 26 (A): CB 18.271 18.271 17.876 0.395 RESID 26 (A): H 8.084 8.084 8.408 -0.324 RESID 27 (P): HA 4.445 4.445 4.506 -0.061 RESID 27 (P): C 176.611 176.611 175.829 0.782 RESID 27 (P): CA 63.123 63.123 62.754 0.369 RESID 27 (P): CB 32.032 32.032 32.429 -0.397 RESID 28 (R): N 120.415 120.415 117.166 3.249 RESID 28 (R): HA 4.590 4.590 4.969 -0.379 RESID 28 (R): C 176.078 176.078 175.445 0.633 RESID 28 (R): CA 55.478 55.478 54.881 0.597 RESID 28 (R): CB 32.064 32.064 33.586 -1.522 RESID 28 (R): H 8.304 8.304 8.113 0.191 RESID 29 (Q): N 119.910 119.910 119.948 -0.038 RESID 29 (Q): HA 4.607 4.607 4.657 -0.050 RESID 29 (Q): C 174.364 174.364 174.782 -0.418 RESID 29 (Q): CA 54.864 54.864 55.038 -0.174 RESID 29 (Q): CB 31.310 31.310 31.628 -0.318 RESID 29 (Q): H 8.740 8.740 9.026 -0.286 RESID 30 (I): N 122.866 122.866 126.363 -3.497 RESID 30 (I): HA 4.607 4.607 4.487 0.120 RESID 30 (I): C 175.085 175.085 175.406 -0.321 RESID 30 (I): CA 59.582 59.582 59.385 0.198 RESID 30 (I): CB 38.900 38.900 35.876 3.024 RESID 30 (I): H 8.423 8.423 8.920 -0.497 RESID 31 (A): N 131.578 131.578 132.058 -0.480 RESID 31 (A): HA 4.580 4.580 4.659 -0.079 RESID 31 (A): C 174.794 174.794 175.944 -1.150 RESID 31 (A): CA 50.483 50.483 50.959 -0.476 RESID 31 (A): CB 23.290 23.290 21.390 1.900 RESID 31 (A): H 8.805 8.805 8.930 -0.125 RESID 32 (R): N 120.518 120.518 118.424 2.094 RESID 32 (R): HA 5.457 5.457 5.545 -0.088 RESID 32 (R): C 173.912 173.912 175.011 -1.099 RESID 32 (R): CA 54.364 54.364 55.068 -0.704 RESID 32 (R): CB 33.477 33.477 34.666 -1.189 RESID 32 (R): H 8.285 8.285 8.491 -0.206 RESID 33 (Y): N 120.036 120.036 119.404 0.632 RESID 33 (Y): HA 5.015 5.015 5.262 -0.247 RESID 33 (Y): H 8.908 8.908 9.545 -0.637 RESID 34 (R): N 121.138 121.138 124.143 -3.005 RESID 34 (R): HA 5.830 5.830 5.168 0.662 RESID 34 (R): CA 54.008 54.008 54.709 -0.702 RESID 34 (R): CB 34.196 34.196 33.161 1.035 RESID 34 (R): H 8.932 8.932 9.184 -0.252 RESID 35 (T): N 119.525 119.525 118.631 0.894 RESID 35 (T): HA 5.060 5.060 4.793 0.267 RESID 35 (T): CA 61.364 61.364 60.444 0.920 RESID 35 (T): CB 70.537 70.537 70.264 0.273 RESID 35 (T): H 9.579 9.579 8.976 0.603 RESID 36 (D): N 120.847 120.847 119.792 1.055 RESID 36 (D): HA 4.492 4.492 4.586 -0.094 RESID 36 (D): C 176.203 176.203 176.831 -0.628 RESID 36 (D): CA 57.693 57.693 56.221 1.472 RESID 36 (D): CB 40.824 40.824 40.636 0.188 RESID 36 (D): H 9.591 9.591 8.973 0.618 RESID 37 (N): N 114.763 114.763 117.249 -2.486 RESID 37 (N): HA 4.717 4.717 4.757 -0.040 RESID 37 (N): C 176.169 176.169 176.177 -0.008 RESID 37 (N): CA 52.621 52.621 52.863 -0.242 RESID 37 (N): CB 37.567 37.567 38.576 -1.009 RESID 37 (N): H 7.840 7.840 7.758 0.082 RESID 38 (G): N 108.761 108.761 108.903 -0.142 RESID 38 (G): C 174.400 174.400 174.419 -0.019 RESID 38 (G): CA 45.100 45.100 45.261 -0.162 RESID 38 (G): H 8.529 8.529 7.985 0.544 RESID 39 (E): N 120.688 120.688 122.277 -1.589 RESID 39 (E): HA 4.123 4.123 4.246 -0.123 RESID 39 (E): C 174.240 174.240 175.849 -1.609 RESID 39 (E): CA 57.736 57.736 56.301 1.435 RESID 39 (E): CB 31.146 31.146 29.858 1.288 RESID 39 (E): H 7.169 7.169 8.023 -0.854 RESID 40 (E): N 118.428 118.428 124.612 -6.184 RESID 40 (E): HA 5.611 5.611 5.317 0.294 RESID 40 (E): C 175.971 175.971 175.605 0.366 RESID 40 (E): CA 54.260 54.260 55.483 -1.223 RESID 40 (E): CB 33.358 33.358 31.725 1.633 RESID 40 (E): H 7.904 7.904 8.630 -0.726 RESID 41 (F): N 119.780 119.780 123.615 -3.835 RESID 41 (F): HA 4.748 4.748 4.886 -0.138 RESID 41 (F): H 9.195 9.195 9.181 0.014 RESID 42 (E): N 121.875 121.875 119.792 2.083 RESID 42 (E): HA 5.099 5.099 5.105 -0.006 RESID 42 (E): C 176.519 176.519 175.835 0.684 RESID 42 (E): CA 55.311 55.311 55.510 -0.198 RESID 42 (E): CB 31.526 31.526 31.087 0.439 RESID 42 (E): H 8.750 8.750 8.716 0.034 RESID 43 (V): N 127.451 127.451 125.096 2.355 RESID 43 (V): HA 4.471 4.471 4.444 0.027 RESID 43 (V): CA 59.164 59.164 58.926 0.238 RESID 43 (V): CB 36.059 36.059 33.751 2.308 RESID 43 (V): H 9.404 9.404 9.146 0.258 RESID 44 (P): HA 5.188 5.188 4.665 0.523 RESID 44 (P): C 176.234 176.234 175.747 0.487 RESID 44 (P): CA 61.310 61.310 62.787 -1.477 RESID 44 (P): CB 32.386 32.386 31.940 0.446 RESID 45 (F): N 119.984 119.984 124.637 -4.653 RESID 45 (F): HA 4.597 4.597 4.624 -0.027 RESID 45 (F): H 8.904 8.904 9.142 -0.238 RESID 46 (A): N 123.127 123.127 125.897 -2.770 RESID 46 (A): HA 4.457 4.457 4.531 -0.074 RESID 46 (A): C 178.306 178.306 178.245 0.061 RESID 46 (A): CA 52.310 52.310 50.902 1.408 RESID 46 (A): CB 19.768 19.768 20.407 -0.639 RESID 46 (A): H 8.698 8.698 8.372 0.326 RESID 47 (D): N 119.553 119.553 120.446 -0.893 RESID 47 (D): HA 4.317 4.317 4.383 -0.066 RESID 47 (D): C 175.925 175.925 177.078 -1.153 RESID 47 (D): CA 56.533 56.533 56.646 -0.113 RESID 47 (D): CB 40.999 40.999 41.040 -0.041 RESID 47 (D): H 8.581 8.581 8.597 -0.016 RESID 48 (D): N 115.591 115.591 118.326 -2.735 RESID 48 (D): HA 4.559 4.559 4.601 -0.042 RESID 48 (D): C 175.786 175.786 175.794 -0.008 RESID 48 (D): CA 53.108 53.108 54.498 -1.390 RESID 48 (D): CB 40.032 40.032 41.225 -1.193 RESID 48 (D): H 8.267 8.267 8.547 -0.280 RESID 49 (A): N 122.557 122.557 121.298 1.259 RESID 49 (A): HA 4.372 4.372 4.657 -0.285 RESID 49 (A): C 177.382 177.382 175.321 2.061 RESID 49 (A): CA 52.025 52.025 51.460 0.565 RESID 49 (A): CB 20.826 20.826 21.767 -0.941 RESID 49 (A): H 7.406 7.406 7.563 -0.157 RESID 50 (E): N 120.785 120.785 118.867 1.918 RESID 50 (E): HA 4.223 4.223 4.386 -0.163 RESID 50 (E): C 175.524 175.524 175.194 0.330 RESID 50 (E): CA 55.425 55.425 54.411 1.014 RESID 50 (E): CB 30.153 30.153 32.067 -1.914 RESID 50 (E): H 8.220 8.220 8.383 -0.163 RESID 51 (I): N 127.057 127.057 124.273 2.784 RESID 51 (I): HA 3.512 3.512 3.292 0.220 RESID 51 (I): CA 57.945 57.945 58.381 -0.436 RESID 51 (I): CB 37.480 37.480 35.721 1.759 RESID 51 (I): H 8.182 8.182 8.199 -0.017 RESID 52 (P): HA 4.714 4.714 4.567 0.147 RESID 52 (P): C 177.921 177.921 178.586 -0.665 RESID 52 (P): CA 62.258 62.258 62.571 -0.313 RESID 52 (P): CB 32.985 32.985 32.816 0.169 RESID 53 (G): N 107.334 107.334 108.095 -0.761 RESID 53 (G): C 174.372 174.372 174.250 0.122 RESID 53 (G): CA 46.713 46.713 47.087 -0.374 RESID 53 (G): H 8.894 8.894 8.930 -0.036 RESID 54 (T): N 110.577 110.577 108.929 1.648 RESID 54 (T): HA 5.668 5.668 5.027 0.641 RESID 54 (T): C 172.778 172.778 173.073 -0.295 RESID 54 (T): CA 59.297 59.297 60.696 -1.399 RESID 54 (T): CB 72.778 72.778 72.114 0.664 RESID 54 (T): H 7.669 7.669 7.624 0.045 RESID 55 (W): N 120.997 120.997 122.172 -1.175 RESID 55 (W): HA 4.450 4.450 4.827 -0.377 RESID 55 (W): C 174.283 174.283 173.585 0.698 RESID 55 (W): CA 56.208 56.208 56.788 -0.580 RESID 55 (W): CB 31.498 31.498 32.379 -0.881 RESID 55 (W): H 8.175 8.175 9.017 -0.842 RESID 56 (L): N 130.472 130.472 125.522 4.950 RESID 56 (L): HA 4.187 4.187 4.159 0.028 RESID 56 (L): C 175.164 175.164 176.472 -1.308 RESID 56 (L): CA 54.689 54.689 55.465 -0.777 RESID 56 (L): CB 39.940 39.940 42.173 -2.233 RESID 56 (L): H 7.372 7.372 7.742 -0.370 RESID 57 (C): N 125.569 125.569 123.101 2.468 RESID 57 (C): HA 4.304 4.304 4.543 -0.239 RESID 57 (C): CA 59.968 59.968 57.222 2.746 RESID 57 (C): CB 29.133 29.133 29.995 -0.862 RESID 57 (C): H 8.121 8.121 8.780 -0.659 RESID 58 (R): HA 3.998 3.998 3.802 0.196 RESID 58 (R): C 175.571 175.571 176.350 -0.779 RESID 58 (R): CA 58.250 58.250 58.784 -0.534 RESID 58 (R): CB 29.992 29.992 29.695 0.297 RESID 59 (N): N 114.999 114.999 116.364 -1.365 RESID 59 (N): HA 4.624 4.624 4.504 0.120 RESID 59 (N): C 175.929 175.929 176.224 -0.295 RESID 59 (N): CA 52.391 52.391 53.383 -0.992 RESID 59 (N): CB 37.672 37.672 38.431 -0.759 RESID 59 (N): H 6.928 6.928 6.945 -0.017 RESID 60 (G): N 107.329 107.329 106.241 1.088 RESID 60 (G): C 173.345 173.345 173.477 -0.132 RESID 60 (G): CA 45.277 45.277 45.115 0.162 RESID 60 (G): H 8.230 8.230 7.878 0.352 RESID 61 (M): N 118.228 118.228 119.297 -1.069 RESID 61 (M): HA 4.548 4.548 4.702 -0.154 RESID 61 (M): C 174.356 174.356 174.630 -0.274 RESID 61 (M): CA 54.209 54.209 52.983 1.226 RESID 61 (M): CB 35.036 35.036 35.385 -0.349 RESID 61 (M): H 7.399 7.399 7.468 -0.069 RESID 62 (E): N 121.898 121.898 123.566 -1.668 RESID 62 (E): HA 4.511 4.511 4.197 0.314 RESID 62 (E): CA 56.573 56.573 56.692 -0.119 RESID 62 (E): CB 30.516 30.516 29.775 0.741 RESID 62 (E): H 8.736 8.736 8.782 -0.046 RESID 63 (G): N 116.874 116.874 114.472 2.402 RESID 63 (G): C 172.166 172.166 173.534 -1.368 RESID 63 (G): CA 44.281 44.281 44.501 -0.220 RESID 63 (G): H 9.780 9.780 8.747 1.033 RESID 64 (T): N 116.937 116.937 119.401 -2.464 RESID 64 (T): HA 5.059 5.059 4.830 0.229 RESID 64 (T): C 174.688 174.688 174.001 0.687 RESID 64 (T): CA 61.917 61.917 62.282 -0.365 RESID 64 (T): CB 70.939 70.939 71.683 -0.744 RESID 64 (T): H 8.816 8.816 8.874 -0.058 RESID 65 (L): N 129.791 129.791 130.763 -0.972 RESID 65 (L): HA 3.785 3.785 4.045 -0.260 RESID 65 (L): C 176.585 176.585 176.158 0.427 RESID 65 (L): CA 56.115 56.115 55.708 0.407 RESID 65 (L): CB 43.242 43.242 42.452 0.790 RESID 65 (L): H 8.185 8.185 8.490 -0.305 RESID 66 (I): N 127.678 127.678 123.326 4.352 RESID 66 (I): HA 4.128 4.128 4.548 -0.420 RESID 66 (I): C 175.698 175.698 175.090 0.608 RESID 66 (I): CA 60.945 60.945 59.090 1.855 RESID 66 (I): CB 38.591 38.591 41.007 -2.416 RESID 66 (I): H 8.712 8.712 8.524 0.188 RESID 67 (E): N 126.146 126.146 124.476 1.670 RESID 67 (E): HA 4.309 4.309 4.341 -0.032 RESID 67 (E): C 176.557 176.557 177.021 -0.464 RESID 67 (E): CA 56.551 56.551 55.969 0.582 RESID 67 (E): CB 31.051 31.051 29.184 1.867 RESID 67 (E): H 8.389 8.389 8.769 -0.380 RESID 68 (G): N 109.660 109.660 113.276 -3.616 RESID 68 (G): C 173.461 173.461 173.607 -0.146 RESID 68 (G): CA 45.184 45.184 44.821 0.363 RESID 68 (G): H 8.336 8.336 8.666 -0.330 RESID 69 (D): N 120.238 120.238 119.401 0.837 RESID 69 (D): HA 4.626 4.626 4.214 0.412 RESID 69 (D): C 175.943 175.943 174.253 1.690 RESID 69 (D): CA 54.172 54.172 54.762 -0.590 RESID 69 (D): CB 41.340 41.340 40.179 1.161 RESID 69 (D): H 8.230 8.230 8.082 0.148 RESID 70 (L): N 123.251 123.251 118.655 4.596 RESID 70 (L): HA 4.617 4.617 4.887 -0.270 RESID 70 (L): CA 52.960 52.960 52.292 0.668 RESID 70 (L): CB 42.082 42.082 42.315 -0.233 RESID 70 (L): H 8.119 8.119 7.427 0.692 RESID 71 (P): C 176.637 176.637 175.940 0.697 RESID 71 (P): CA 62.920 62.920 62.537 0.383 RESID 71 (P): CB 32.045 32.045 31.531 0.514 RESID 72 (E): N 121.854 121.854 118.574 3.280 RESID 72 (E): HA 4.536 4.536 3.997 0.539 RESID 72 (E): CA 54.700 54.700 56.406 -1.706 RESID 72 (E): CB 29.932 29.932 28.305 1.627 RESID 72 (E): H 8.292 8.292 8.431 -0.139 RESID 73 (P): HA 4.432 4.432 4.295 0.137 RESID 73 (P): C 177.042 177.042 176.044 0.998 RESID 73 (P): CA 63.552 63.552 63.120 0.432 RESID 73 (P): CB 32.034 32.034 32.474 -0.440 RESID 74 (K): N 120.562 120.562 122.091 -1.529 RESID 74 (K): HA 4.284 4.284 4.565 -0.281 RESID 74 (K): C 176.581 176.581 175.390 1.191 RESID 74 (K): CA 56.258 56.258 55.740 0.518 RESID 74 (K): CB 32.876 32.876 34.480 -1.604 RESID 74 (K): H 8.336 8.336 8.406 -0.070 RESID 75 (K): N 122.512 122.512 123.575 -1.063 RESID 75 (K): HA 4.358 4.358 4.621 -0.263 RESID 75 (K): CA 56.163 56.163 55.836 0.327 RESID 75 (K): CB 33.111 33.111 33.670 -0.559 RESID 75 (K): H 8.208 8.208 8.554 -0.346 RESID 76 (V): N 121.638 121.638 118.184 3.454 RESID 76 (V): HA 4.116 4.116 4.420 -0.304 RESID 76 (V): C 175.802 175.802 175.444 0.358 RESID 76 (V): CA 62.002 62.002 60.130 1.871 RESID 76 (V): CB 33.053 33.053 34.092 -1.039 RESID 76 (V): H 8.076 8.076 8.050 0.026 RESID 77 (K): N 127.091 127.091 122.581 4.510 RESID 77 (K): HA 4.639 4.639 4.630 0.009 RESID 77 (K): CA 53.971 53.971 54.910 -0.939 RESID 77 (K): CB 32.666 32.666 32.111 0.555 RESID 77 (K): H 8.383 8.383 8.313 0.070 RESID 79 (P): C 176.060 176.060 177.035 -0.975 RESID 79 (P): CA 63.267 63.267 63.807 -0.540 RESID 79 (P): CB 31.907 31.907 32.219 -0.312 N HA C CA CB H RESID 3 (A): -3.004 0.040 ----- -0.358 0.144 -0.215 RESID 4 (D): -0.053 -0.032 0.754 1.281 2.645 -0.701 RESID 5 (R): 0.713 0.085 0.238 0.614 1.990 0.268 RESID 6 (V): 3.375 -0.094 0.274 1.438 0.081 0.549 RESID 7 (L): 2.165 0.097 0.711 -0.460 0.819 -0.052 RESID 8 (R): 0.774 -0.050 0.669 0.547 -2.165 -0.213 RESID 9 (G): -4.431 ----- -1.717 -1.207 ----- -0.339 RESID 10 (S): -1.952 0.335 -1.926 -2.195 0.667 0.032 RESID 11 (R): 2.118 0.226 -1.954 -1.454 0.805 0.062 RESID 12 (L): 3.677 0.288 -0.663 -0.314 -0.009 0.647 RESID 13 (G): 3.604 ----- -0.595 -0.038 ----- 0.802 RESID 14 (A): 2.780 0.111 0.934 0.197 -0.315 0.145 RESID 15 (V): 1.832 -0.520 0.555 0.307 -0.657 -0.228 RESID 16 (S): -0.999 -0.401 1.067 -0.615 0.252 -0.517 RESID 17 (Y): 3.890 -0.152 ----- ----- ----- -0.128 RESID 18 (E): 0.631 -0.100 1.394 0.506 0.578 -0.780 RESID 19 (T): 4.816 0.049 -0.125 -0.940 1.255 0.457 RESID 20 (D): 3.156 0.149 -0.589 0.120 1.933 -0.830 RESID 21 (R): 3.204 -0.132 0.101 0.068 -0.158 0.593 RESID 22 (N): 1.715 -0.247 ----- 0.820 -2.203 0.913 RESID 24 (D): 0.768 0.053 1.017 -0.152 -0.176 -0.105 RESID 25 (L): -0.100 -0.230 0.844 0.366 -0.774 -0.172 RESID 26 (A): 3.210 0.371 ----- -1.090 0.395 -0.324 RESID 27 (P): ----- -0.061 0.782 0.369 -0.397 ----- RESID 28 (R): 3.249 -0.379 0.633 0.597 -1.522 0.191 RESID 29 (Q): -0.038 -0.050 -0.418 -0.174 -0.318 -0.286 RESID 30 (I): -3.497 0.120 -0.321 0.198 3.024 -0.497 RESID 31 (A): -0.480 -0.079 -1.150 -0.476 1.900 -0.125 RESID 32 (R): 2.094 -0.088 -1.099 -0.704 -1.189 -0.206 RESID 33 (Y): 0.632 -0.247 ----- ----- ----- -0.637 RESID 34 (R): -3.005 0.662 ----- -0.702 1.035 -0.252 RESID 35 (T): 0.894 0.267 ----- 0.920 0.273 0.603 RESID 36 (D): 1.055 -0.094 -0.628 1.472 0.188 0.618 RESID 37 (N): -2.486 -0.040 -0.008 -0.242 -1.009 0.082 RESID 38 (G): -0.142 ----- -0.019 -0.162 ----- 0.544 RESID 39 (E): -1.589 -0.123 -1.609 1.435 1.288 -0.854 RESID 40 (E): -6.184 0.294 0.366 -1.223 1.633 -0.726 RESID 41 (F): -3.835 -0.138 ----- ----- ----- 0.014 RESID 42 (E): 2.083 -0.006 0.684 -0.198 0.439 0.034 RESID 43 (V): 2.355 0.027 ----- 0.238 2.308 0.258 RESID 44 (P): ----- 0.523 0.487 -1.477 0.446 ----- RESID 45 (F): -4.653 -0.027 ----- ----- ----- -0.238 RESID 46 (A): -2.770 -0.074 0.061 1.408 -0.639 0.326 RESID 47 (D): -0.893 -0.066 -1.153 -0.113 -0.041 -0.016 RESID 48 (D): -2.735 -0.042 -0.008 -1.390 -1.193 -0.280 RESID 49 (A): 1.259 -0.285 2.061 0.565 -0.941 -0.157 RESID 50 (E): 1.918 -0.163 0.330 1.014 -1.914 -0.163 RESID 51 (I): 2.784 0.220 ----- -0.436 1.759 -0.017 RESID 52 (P): ----- 0.147 -0.665 -0.313 0.169 ----- RESID 53 (G): -0.761 ----- 0.122 -0.374 ----- -0.036 RESID 54 (T): 1.648 0.641 -0.295 -1.399 0.664 0.045 RESID 55 (W): -1.175 -0.377 0.698 -0.580 -0.881 -0.842 RESID 56 (L): 4.950 0.028 -1.308 -0.777 -2.233 -0.370 RESID 57 (C): 2.468 -0.239 ----- 2.746 -0.862 -0.659 RESID 58 (R): ----- 0.196 -0.779 -0.534 0.297 ----- RESID 59 (N): -1.365 0.120 -0.295 -0.992 -0.759 -0.017 RESID 60 (G): 1.088 ----- -0.132 0.162 ----- 0.352 RESID 61 (M): -1.069 -0.154 -0.274 1.226 -0.349 -0.069 RESID 62 (E): -1.668 0.314 ----- -0.119 0.741 -0.046 RESID 63 (G): 2.402 ----- -1.368 -0.220 ----- 1.033 RESID 64 (T): -2.464 0.229 0.687 -0.365 -0.744 -0.058 RESID 65 (L): -0.972 -0.260 0.427 0.407 0.790 -0.305 RESID 66 (I): 4.352 -0.420 0.608 1.855 -2.416 0.188 RESID 67 (E): 1.670 -0.032 -0.464 0.582 1.867 -0.380 RESID 68 (G): -3.616 ----- -0.146 0.363 ----- -0.330 RESID 69 (D): 0.837 0.412 1.690 -0.590 1.161 0.148 RESID 70 (L): 4.596 -0.270 ----- 0.668 -0.233 0.692 RESID 71 (P): ----- ----- 0.697 0.383 0.514 ----- RESID 72 (E): 3.280 0.539 ----- -1.706 1.627 -0.139 RESID 73 (P): ----- 0.137 0.998 0.432 -0.440 ----- RESID 74 (K): -1.529 -0.281 1.191 0.518 -1.604 -0.070 RESID 75 (K): -1.063 -0.263 ----- 0.327 -0.559 -0.346 RESID 76 (V): 3.454 -0.304 0.358 1.871 -1.039 0.026 RESID 77 (K): 4.510 0.009 ----- -0.939 0.555 0.070 RESID 79 (P): ----- ----- -0.975 -0.540 -0.312 ----- DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 68 Average Difference: -0.551 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 66 Average Difference: -0.003 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 59 Average Difference: -0.031 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 72 Average Difference: -0.018 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 64 Average Difference: -0.097 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 68 Average Difference: 0.045 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.740 -0.400 RESID 2 (M): CA 56.327 56.327 57.090 -0.763 RESID 3 (A): N 124.076 124.076 120.264 3.812 RESID 3 (A): HA 4.281 4.281 4.299 -0.018 RESID 3 (A): CA 53.025 53.025 53.301 -0.276 RESID 3 (A): CB 19.086 19.086 17.915 1.171 RESID 3 (A): H 8.326 8.326 8.025 0.301 RESID 4 (D): N 118.673 118.673 118.117 0.556 RESID 4 (D): HA 4.549 4.549 4.446 0.103 RESID 4 (D): C 176.499 176.499 176.588 -0.089 RESID 4 (D): CA 54.797 54.797 55.871 -1.074 RESID 4 (D): CB 41.188 41.188 41.532 -0.345 RESID 4 (D): H 8.049 8.049 7.865 0.184 RESID 5 (R): N 120.383 120.383 118.585 1.798 RESID 5 (R): HA 4.308 4.308 4.651 -0.343 RESID 5 (R): C 176.469 176.469 175.684 0.785 RESID 5 (R): CA 56.584 56.584 54.760 1.824 RESID 5 (R): CB 30.752 30.752 33.133 -2.381 RESID 5 (R): H 8.058 8.058 7.420 0.638 RESID 6 (V): N 120.669 120.669 118.484 2.185 RESID 6 (V): HA 4.059 4.059 3.722 0.337 RESID 6 (V): C 176.285 176.285 175.536 0.749 RESID 6 (V): CA 62.747 62.747 63.043 -0.296 RESID 6 (V): CB 32.600 32.600 30.008 2.592 RESID 6 (V): H 8.020 8.020 8.712 -0.692 RESID 7 (L): N 125.547 125.547 112.827 12.720 RESID 7 (L): HA 4.362 4.362 3.867 0.495 RESID 7 (L): C 177.360 177.360 176.469 0.891 RESID 7 (L): CA 55.196 55.196 55.414 -0.218 RESID 7 (L): CB 42.304 42.304 39.956 2.348 RESID 7 (L): H 8.235 8.235 8.044 0.191 RESID 8 (R): N 121.734 121.734 120.478 1.256 RESID 8 (R): HA 4.345 4.345 4.265 0.080 RESID 8 (R): C 177.802 177.802 176.097 1.705 RESID 8 (R): CA 56.374 56.374 56.957 -0.583 RESID 8 (R): CB 30.841 30.841 31.459 -0.618 RESID 8 (R): H 8.280 8.280 7.581 0.699 RESID 9 (G): N 109.647 109.647 110.868 -1.221 RESID 9 (G): C 174.225 174.225 173.188 1.037 RESID 9 (G): CA 45.347 45.347 44.531 0.816 RESID 9 (G): H 8.354 8.354 8.204 0.150 RESID 10 (S): N 115.620 115.620 115.930 -0.310 RESID 10 (S): HA 4.475 4.475 4.601 -0.126 RESID 10 (S): C 174.691 174.691 173.933 0.758 RESID 10 (S): CA 58.446 58.446 58.243 0.203 RESID 10 (S): CB 64.049 64.049 63.904 0.145 RESID 10 (S): H 8.185 8.185 8.333 -0.148 RESID 11 (R): N 122.715 122.715 122.686 0.029 RESID 11 (R): HA 4.383 4.383 4.409 -0.026 RESID 11 (R): C 176.278 176.278 175.794 0.484 RESID 11 (R): CA 56.181 56.181 55.829 0.352 RESID 11 (R): CB 30.590 30.590 31.156 -0.566 RESID 11 (R): H 8.386 8.386 8.376 0.010 RESID 12 (L): N 122.775 122.775 122.707 0.068 RESID 12 (L): HA 4.371 4.371 4.657 -0.286 RESID 12 (L): C 176.823 176.823 177.314 -0.491 RESID 12 (L): CA 55.429 55.429 54.631 0.798 RESID 12 (L): CB 42.347 42.347 42.517 -0.169 RESID 12 (L): H 8.217 8.217 8.495 -0.278 RESID 13 (G): N 109.772 109.772 105.555 4.217 RESID 13 (G): C 173.740 173.740 172.861 0.879 RESID 13 (G): CA 45.250 45.250 44.668 0.582 RESID 13 (G): H 8.338 8.338 7.666 0.672 RESID 14 (A): N 123.692 123.692 122.932 0.760 RESID 14 (A): HA 4.376 4.376 4.185 0.191 RESID 14 (A): C 177.684 177.684 177.929 -0.245 RESID 14 (A): CA 52.454 52.454 52.358 0.096 RESID 14 (A): CB 19.439 19.439 19.600 -0.161 RESID 14 (A): H 8.047 8.047 8.197 -0.150 RESID 15 (V): N 118.835 118.835 119.621 -0.786 RESID 15 (V): HA 4.138 4.138 4.368 -0.230 RESID 15 (V): C 175.925 175.925 175.036 0.889 RESID 15 (V): CA 62.021 62.021 63.724 -1.702 RESID 15 (V): CB 33.019 33.019 32.355 0.664 RESID 15 (V): H 8.042 8.042 8.378 -0.336 RESID 16 (S): N 118.794 118.794 113.289 5.505 RESID 16 (S): HA 4.475 4.475 4.256 0.219 RESID 16 (S): C 174.069 174.069 173.377 0.692 RESID 16 (S): CA 57.828 57.828 56.899 0.929 RESID 16 (S): CB 64.013 64.013 63.668 0.345 RESID 16 (S): H 8.219 8.219 7.848 0.371 RESID 17 (Y): N 122.260 122.260 121.571 0.689 RESID 17 (Y): HA 4.652 4.652 4.723 -0.071 RESID 17 (Y): H 8.199 8.199 7.710 0.489 RESID 18 (E): N 121.782 121.782 120.550 1.232 RESID 18 (E): HA 4.327 4.327 4.546 -0.219 RESID 18 (E): C 176.661 176.661 175.891 0.770 RESID 18 (E): CA 56.717 56.717 56.652 0.065 RESID 18 (E): CB 30.423 30.423 30.427 -0.004 RESID 18 (E): H 8.383 8.383 7.600 0.783 RESID 19 (T): N 114.132 114.132 115.298 -1.166 RESID 19 (T): HA 4.325 4.325 4.042 0.283 RESID 19 (T): C 174.397 174.397 175.142 -0.745 RESID 19 (T): CA 62.085 62.085 63.299 -1.214 RESID 19 (T): CB 69.671 69.671 68.470 1.201 RESID 19 (T): H 8.079 8.079 8.225 -0.146 RESID 20 (D): N 122.401 122.401 121.130 1.271 RESID 20 (D): HA 4.628 4.628 4.544 0.084 RESID 20 (D): C 176.376 176.376 176.060 0.316 RESID 20 (D): CA 54.433 54.433 53.728 0.704 RESID 20 (D): CB 41.196 41.196 39.178 2.018 RESID 20 (D): H 8.321 8.321 8.476 -0.154 RESID 21 (R): N 121.010 121.010 120.428 0.582 RESID 21 (R): HA 4.299 4.299 4.399 -0.100 RESID 21 (R): C 176.202 176.202 176.526 -0.324 RESID 21 (R): CA 56.330 56.330 56.112 0.218 RESID 21 (R): CB 30.620 30.620 30.946 -0.326 RESID 21 (R): H 8.189 8.189 7.558 0.631 RESID 22 (N): N 118.684 118.684 118.826 -0.142 RESID 22 (N): HA 4.665 4.665 4.825 -0.160 RESID 22 (N): CA 53.427 53.427 52.835 0.592 RESID 22 (N): CB 38.740 38.740 38.305 0.435 RESID 22 (N): H 8.373 8.373 8.680 -0.307 RESID 24 (D): N 120.787 120.787 119.044 1.743 RESID 24 (D): HA 4.579 4.579 4.649 -0.070 RESID 24 (D): C 176.115 176.115 175.450 0.665 RESID 24 (D): CA 54.648 54.648 53.115 1.533 RESID 24 (D): CB 41.104 41.104 42.739 -1.635 RESID 24 (D): H 8.309 8.309 8.231 0.078 RESID 25 (L): N 121.597 121.597 121.380 0.217 RESID 25 (L): HA 4.347 4.347 4.277 0.070 RESID 25 (L): C 176.751 176.751 176.753 -0.002 RESID 25 (L): CA 54.849 54.849 55.691 -0.842 RESID 25 (L): CB 42.389 42.389 42.098 0.291 RESID 25 (L): H 8.070 8.070 8.289 -0.219 RESID 26 (A): N 125.667 125.667 129.501 -3.834 RESID 26 (A): HA 4.580 4.580 4.714 -0.134 RESID 26 (A): CA 50.520 50.520 50.302 0.218 RESID 26 (A): CB 18.271 18.271 19.004 -0.733 RESID 26 (A): H 8.084 8.084 8.521 -0.437 RESID 27 (P): HA 4.445 4.445 4.534 -0.089 RESID 27 (P): C 176.611 176.611 175.631 0.980 RESID 27 (P): CA 63.123 63.123 63.284 -0.161 RESID 27 (P): CB 32.032 32.032 31.417 0.615 RESID 28 (R): N 120.415 120.415 121.302 -0.887 RESID 28 (R): HA 4.590 4.590 5.101 -0.511 RESID 28 (R): C 176.078 176.078 175.184 0.894 RESID 28 (R): CA 55.478 55.478 54.344 1.134 RESID 28 (R): CB 32.064 32.064 33.368 -1.304 RESID 28 (R): H 8.304 8.304 8.021 0.283 RESID 29 (Q): N 119.910 119.910 119.100 0.810 RESID 29 (Q): HA 4.607 4.607 4.698 -0.091 RESID 29 (Q): C 174.364 174.364 174.430 -0.066 RESID 29 (Q): CA 54.864 54.864 55.049 -0.185 RESID 29 (Q): CB 31.310 31.310 32.153 -0.843 RESID 29 (Q): H 8.740 8.740 8.983 -0.243 RESID 30 (I): N 122.866 122.866 126.061 -3.195 RESID 30 (I): HA 4.607 4.607 4.543 0.064 RESID 30 (I): C 175.085 175.085 175.656 -0.571 RESID 30 (I): CA 59.582 59.582 59.281 0.301 RESID 30 (I): CB 38.900 38.900 36.020 2.880 RESID 30 (I): H 8.423 8.423 8.844 -0.421 RESID 31 (A): N 131.578 131.578 131.748 -0.170 RESID 31 (A): HA 4.580 4.580 4.631 -0.051 RESID 31 (A): C 174.794 174.794 175.828 -1.034 RESID 31 (A): CA 50.483 50.483 50.728 -0.245 RESID 31 (A): CB 23.290 23.290 21.583 1.707 RESID 31 (A): H 8.805 8.805 8.785 0.020 RESID 32 (R): N 120.518 120.518 119.094 1.424 RESID 32 (R): HA 5.457 5.457 5.520 -0.063 RESID 32 (R): C 173.912 173.912 175.246 -1.334 RESID 32 (R): CA 54.364 54.364 54.550 -0.186 RESID 32 (R): CB 33.477 33.477 34.256 -0.779 RESID 32 (R): H 8.285 8.285 7.915 0.370 RESID 33 (Y): N 120.036 120.036 119.659 0.377 RESID 33 (Y): HA 5.015 5.015 5.238 -0.223 RESID 33 (Y): H 8.908 8.908 9.522 -0.614 RESID 34 (R): N 121.138 121.138 124.146 -3.008 RESID 34 (R): HA 5.830 5.830 5.150 0.680 RESID 34 (R): CA 54.008 54.008 54.753 -0.745 RESID 34 (R): CB 34.196 34.196 33.212 0.984 RESID 34 (R): H 8.932 8.932 9.134 -0.202 RESID 35 (T): N 119.525 119.525 119.219 0.306 RESID 35 (T): HA 5.060 5.060 4.754 0.306 RESID 35 (T): CA 61.364 61.364 60.507 0.857 RESID 35 (T): CB 70.537 70.537 70.090 0.448 RESID 35 (T): H 9.579 9.579 8.987 0.592 RESID 36 (D): N 120.847 120.847 120.089 0.758 RESID 36 (D): HA 4.492 4.492 4.584 -0.092 RESID 36 (D): C 176.203 176.203 176.671 -0.468 RESID 36 (D): CA 57.693 57.693 56.278 1.415 RESID 36 (D): CB 40.824 40.824 40.723 0.101 RESID 36 (D): H 9.591 9.591 8.955 0.636 RESID 37 (N): N 114.763 114.763 117.278 -2.515 RESID 37 (N): HA 4.717 4.717 4.759 -0.042 RESID 37 (N): C 176.169 176.169 176.170 -0.001 RESID 37 (N): CA 52.621 52.621 52.853 -0.232 RESID 37 (N): CB 37.567 37.567 38.553 -0.986 RESID 37 (N): H 7.840 7.840 7.758 0.082 RESID 38 (G): N 108.761 108.761 108.965 -0.204 RESID 38 (G): C 174.400 174.400 174.419 -0.019 RESID 38 (G): CA 45.100 45.100 45.284 -0.184 RESID 38 (G): H 8.529 8.529 7.955 0.574 RESID 39 (E): N 120.688 120.688 122.256 -1.568 RESID 39 (E): HA 4.123 4.123 4.228 -0.105 RESID 39 (E): C 174.240 174.240 175.802 -1.562 RESID 39 (E): CA 57.736 57.736 56.269 1.467 RESID 39 (E): CB 31.146 31.146 29.859 1.287 RESID 39 (E): H 7.169 7.169 8.022 -0.853 RESID 40 (E): N 118.428 118.428 124.608 -6.180 RESID 40 (E): HA 5.611 5.611 5.244 0.367 RESID 40 (E): C 175.971 175.971 175.552 0.419 RESID 40 (E): CA 54.260 54.260 55.444 -1.184 RESID 40 (E): CB 33.358 33.358 31.641 1.717 RESID 40 (E): H 7.904 7.904 8.602 -0.698 RESID 41 (F): N 119.780 119.780 123.710 -3.930 RESID 41 (F): HA 4.748 4.748 4.905 -0.157 RESID 41 (F): H 9.195 9.195 9.110 0.085 RESID 42 (E): N 121.875 121.875 120.251 1.624 RESID 42 (E): HA 5.099 5.099 5.205 -0.106 RESID 42 (E): C 176.519 176.519 175.976 0.543 RESID 42 (E): CA 55.311 55.311 55.507 -0.196 RESID 42 (E): CB 31.526 31.526 31.625 -0.099 RESID 42 (E): H 8.750 8.750 8.686 0.064 RESID 43 (V): N 127.451 127.451 124.893 2.558 RESID 43 (V): HA 4.471 4.471 4.535 -0.064 RESID 43 (V): CA 59.164 59.164 58.562 0.602 RESID 43 (V): CB 36.059 36.059 33.511 2.548 RESID 43 (V): H 9.404 9.404 9.134 0.270 RESID 44 (P): HA 5.188 5.188 4.727 0.461 RESID 44 (P): C 176.234 176.234 175.711 0.523 RESID 44 (P): CA 61.310 61.310 62.357 -1.047 RESID 44 (P): CB 32.386 32.386 31.774 0.612 RESID 45 (F): N 119.984 119.984 124.126 -4.142 RESID 45 (F): HA 4.597 4.597 4.602 -0.005 RESID 45 (F): H 8.904 8.904 9.138 -0.234 RESID 46 (A): N 123.127 123.127 126.215 -3.088 RESID 46 (A): HA 4.457 4.457 4.500 -0.043 RESID 46 (A): C 178.306 178.306 178.260 0.046 RESID 46 (A): CA 52.310 52.310 51.008 1.302 RESID 46 (A): CB 19.768 19.768 20.354 -0.586 RESID 46 (A): H 8.698 8.698 8.386 0.312 RESID 47 (D): N 119.553 119.553 120.387 -0.834 RESID 47 (D): HA 4.317 4.317 4.374 -0.057 RESID 47 (D): C 175.925 175.925 177.090 -1.165 RESID 47 (D): CA 56.533 56.533 56.662 -0.129 RESID 47 (D): CB 40.999 40.999 41.017 -0.019 RESID 47 (D): H 8.581 8.581 8.546 0.035 RESID 48 (D): N 115.591 115.591 118.124 -2.533 RESID 48 (D): HA 4.559 4.559 4.611 -0.052 RESID 48 (D): C 175.786 175.786 175.744 0.042 RESID 48 (D): CA 53.108 53.108 54.447 -1.339 RESID 48 (D): CB 40.032 40.032 41.221 -1.188 RESID 48 (D): H 8.267 8.267 8.527 -0.260 RESID 49 (A): N 122.557 122.557 121.161 1.396 RESID 49 (A): HA 4.372 4.372 4.695 -0.323 RESID 49 (A): C 177.382 177.382 174.959 2.423 RESID 49 (A): CA 52.025 52.025 51.374 0.651 RESID 49 (A): CB 20.826 20.826 21.657 -0.831 RESID 49 (A): H 7.406 7.406 7.651 -0.245 RESID 50 (E): N 120.785 120.785 116.675 4.110 RESID 50 (E): HA 4.223 4.223 4.442 -0.219 RESID 50 (E): C 175.524 175.524 174.807 0.717 RESID 50 (E): CA 55.425 55.425 54.784 0.641 RESID 50 (E): CB 30.153 30.153 32.036 -1.883 RESID 50 (E): H 8.220 8.220 8.340 -0.120 RESID 51 (I): N 127.057 127.057 121.423 5.634 RESID 51 (I): HA 3.512 3.512 3.519 -0.007 RESID 51 (I): CA 57.945 57.945 57.716 0.229 RESID 51 (I): CB 37.480 37.480 35.936 1.544 RESID 51 (I): H 8.182 8.182 8.187 -0.005 RESID 52 (P): HA 4.714 4.714 4.602 0.112 RESID 52 (P): C 177.921 177.921 178.538 -0.617 RESID 52 (P): CA 62.258 62.258 62.421 -0.163 RESID 52 (P): CB 32.985 32.985 33.141 -0.156 RESID 53 (G): N 107.334 107.334 107.701 -0.367 RESID 53 (G): C 174.372 174.372 174.308 0.064 RESID 53 (G): CA 46.713 46.713 47.041 -0.327 RESID 53 (G): H 8.894 8.894 8.900 -0.006 RESID 54 (T): N 110.577 110.577 109.576 1.001 RESID 54 (T): HA 5.668 5.668 5.001 0.667 RESID 54 (T): C 172.778 172.778 173.126 -0.348 RESID 54 (T): CA 59.297 59.297 60.731 -1.434 RESID 54 (T): CB 72.778 72.778 71.674 1.105 RESID 54 (T): H 7.669 7.669 7.647 0.022 RESID 55 (W): N 120.997 120.997 122.385 -1.388 RESID 55 (W): HA 4.450 4.450 4.799 -0.349 RESID 55 (W): C 174.283 174.283 173.582 0.701 RESID 55 (W): CA 56.208 56.208 56.737 -0.529 RESID 55 (W): CB 31.498 31.498 32.447 -0.949 RESID 55 (W): H 8.175 8.175 8.973 -0.798 RESID 56 (L): N 130.472 130.472 125.079 5.393 RESID 56 (L): HA 4.187 4.187 4.180 0.007 RESID 56 (L): C 175.164 175.164 176.061 -0.897 RESID 56 (L): CA 54.689 54.689 55.403 -0.714 RESID 56 (L): CB 39.940 39.940 42.138 -2.198 RESID 56 (L): H 7.372 7.372 7.711 -0.339 RESID 57 (C): N 125.569 125.569 123.287 2.282 RESID 57 (C): HA 4.304 4.304 4.648 -0.344 RESID 57 (C): CA 59.968 59.968 57.752 2.216 RESID 57 (C): CB 29.133 29.133 30.266 -1.133 RESID 57 (C): H 8.121 8.121 8.760 -0.639 RESID 58 (R): HA 3.998 3.998 3.830 0.168 RESID 58 (R): C 175.571 175.571 176.056 -0.485 RESID 58 (R): CA 58.250 58.250 58.623 -0.373 RESID 58 (R): CB 29.992 29.992 29.616 0.376 RESID 59 (N): N 114.999 114.999 116.763 -1.764 RESID 59 (N): HA 4.624 4.624 4.457 0.167 RESID 59 (N): C 175.929 175.929 176.022 -0.093 RESID 59 (N): CA 52.391 52.391 53.231 -0.840 RESID 59 (N): CB 37.672 37.672 38.377 -0.705 RESID 59 (N): H 6.928 6.928 7.031 -0.103 RESID 60 (G): N 107.329 107.329 106.163 1.166 RESID 60 (G): C 173.345 173.345 173.479 -0.134 RESID 60 (G): CA 45.277 45.277 45.116 0.161 RESID 60 (G): H 8.230 8.230 7.902 0.328 RESID 61 (M): N 118.228 118.228 119.376 -1.148 RESID 61 (M): HA 4.548 4.548 4.705 -0.157 RESID 61 (M): C 174.356 174.356 174.620 -0.264 RESID 61 (M): CA 54.209 54.209 53.000 1.209 RESID 61 (M): CB 35.036 35.036 35.393 -0.357 RESID 61 (M): H 7.399 7.399 7.485 -0.086 RESID 62 (E): N 121.898 121.898 123.817 -1.919 RESID 62 (E): HA 4.511 4.511 4.205 0.306 RESID 62 (E): CA 56.573 56.573 56.701 -0.128 RESID 62 (E): CB 30.516 30.516 29.793 0.723 RESID 62 (E): H 8.736 8.736 8.798 -0.062 RESID 63 (G): N 116.874 116.874 114.471 2.403 RESID 63 (G): C 172.166 172.166 173.508 -1.342 RESID 63 (G): CA 44.281 44.281 44.467 -0.186 RESID 63 (G): H 9.780 9.780 8.744 1.036 RESID 64 (T): N 116.937 116.937 119.086 -2.149 RESID 64 (T): HA 5.059 5.059 4.828 0.231 RESID 64 (T): C 174.688 174.688 174.034 0.654 RESID 64 (T): CA 61.917 61.917 62.222 -0.305 RESID 64 (T): CB 70.939 70.939 71.737 -0.798 RESID 64 (T): H 8.816 8.816 8.811 0.005 RESID 65 (L): N 129.791 129.791 130.869 -1.078 RESID 65 (L): HA 3.785 3.785 4.032 -0.247 RESID 65 (L): C 176.585 176.585 176.049 0.536 RESID 65 (L): CA 56.115 56.115 55.794 0.321 RESID 65 (L): CB 43.242 43.242 42.364 0.878 RESID 65 (L): H 8.185 8.185 8.461 -0.276 RESID 66 (I): N 127.678 127.678 122.877 4.801 RESID 66 (I): HA 4.128 4.128 4.585 -0.457 RESID 66 (I): C 175.698 175.698 174.704 0.994 RESID 66 (I): CA 60.945 60.945 58.828 2.117 RESID 66 (I): CB 38.591 38.591 41.517 -2.926 RESID 66 (I): H 8.712 8.712 8.533 0.179 RESID 67 (E): N 126.146 126.146 122.788 3.358 RESID 67 (E): HA 4.309 4.309 4.128 0.181 RESID 67 (E): C 176.557 176.557 176.646 -0.089 RESID 67 (E): CA 56.551 56.551 57.286 -0.735 RESID 67 (E): CB 31.051 31.051 29.223 1.828 RESID 67 (E): H 8.389 8.389 8.692 -0.303 RESID 68 (G): N 109.660 109.660 112.705 -3.045 RESID 68 (G): C 173.461 173.461 174.560 -1.099 RESID 68 (G): CA 45.184 45.184 45.324 -0.140 RESID 68 (G): H 8.336 8.336 8.525 -0.189 RESID 69 (D): N 120.238 120.238 119.650 0.588 RESID 69 (D): HA 4.626 4.626 4.642 -0.016 RESID 69 (D): C 175.943 175.943 175.463 0.480 RESID 69 (D): CA 54.172 54.172 53.194 0.978 RESID 69 (D): CB 41.340 41.340 40.693 0.647 RESID 69 (D): H 8.230 8.230 8.146 0.084 RESID 70 (L): N 123.251 123.251 120.643 2.608 RESID 70 (L): HA 4.617 4.617 4.368 0.249 RESID 70 (L): CA 52.960 52.960 54.962 -2.002 RESID 70 (L): CB 42.082 42.082 41.505 0.577 RESID 70 (L): H 8.119 8.119 7.638 0.481 RESID 71 (P): C 176.637 176.637 175.723 0.914 RESID 71 (P): CA 62.920 62.920 64.006 -1.086 RESID 71 (P): CB 32.045 32.045 32.226 -0.181 RESID 72 (E): N 121.854 121.854 119.177 2.677 RESID 72 (E): HA 4.536 4.536 4.631 -0.095 RESID 72 (E): CA 54.700 54.700 53.496 1.204 RESID 72 (E): CB 29.932 29.932 29.265 0.667 RESID 72 (E): H 8.292 8.292 8.256 0.036 RESID 73 (P): HA 4.432 4.432 4.565 -0.133 RESID 73 (P): C 177.042 177.042 176.542 0.500 RESID 73 (P): CA 63.552 63.552 62.721 0.831 RESID 73 (P): CB 32.034 32.034 32.522 -0.488 RESID 74 (K): N 120.562 120.562 123.892 -3.330 RESID 74 (K): HA 4.284 4.284 4.297 -0.013 RESID 74 (K): C 176.581 176.581 177.118 -0.537 RESID 74 (K): CA 56.258 56.258 55.952 0.306 RESID 74 (K): CB 32.876 32.876 33.800 -0.924 RESID 74 (K): H 8.336 8.336 8.941 -0.605 RESID 75 (K): N 122.512 122.512 127.679 -5.167 RESID 75 (K): HA 4.358 4.358 4.286 0.072 RESID 75 (K): CA 56.163 56.163 55.830 0.333 RESID 75 (K): CB 33.111 33.111 31.323 1.788 RESID 75 (K): H 8.208 8.208 8.780 -0.572 RESID 76 (V): N 121.638 121.638 115.626 6.012 RESID 76 (V): HA 4.116 4.116 4.095 0.021 RESID 76 (V): C 175.802 175.802 174.921 0.881 RESID 76 (V): CA 62.002 62.002 62.177 -0.175 RESID 76 (V): CB 33.053 33.053 31.515 1.538 RESID 76 (V): H 8.076 8.076 7.621 0.455 RESID 77 (K): N 127.091 127.091 120.467 6.624 RESID 77 (K): HA 4.639 4.639 4.743 -0.104 RESID 77 (K): CA 53.971 53.971 52.749 1.222 RESID 77 (K): CB 32.666 32.666 34.658 -1.992 RESID 77 (K): H 8.383 8.383 7.483 0.900 RESID 79 (P): C 176.060 176.060 177.469 -1.409 RESID 79 (P): CA 63.267 63.267 62.774 0.493 RESID 79 (P): CB 31.907 31.907 32.346 -0.439 N HA C CA CB H RESID 3 (A): 3.812 -0.018 ----- -0.276 1.171 0.301 RESID 4 (D): 0.556 0.103 -0.089 -1.074 -0.345 0.184 RESID 5 (R): 1.798 -0.343 0.785 1.824 -2.381 0.638 RESID 6 (V): 2.185 0.337 0.749 -0.296 2.592 -0.692 RESID 7 (L): 12.720 0.495 0.891 -0.218 2.348 0.191 RESID 8 (R): 1.256 0.080 1.705 -0.583 -0.618 0.699 RESID 9 (G): -1.221 ----- 1.037 0.816 ----- 0.150 RESID 10 (S): -0.310 -0.126 0.758 0.203 0.145 -0.148 RESID 11 (R): 0.029 -0.026 0.484 0.352 -0.566 0.010 RESID 12 (L): 0.068 -0.286 -0.491 0.798 -0.169 -0.278 RESID 13 (G): 4.217 ----- 0.879 0.582 ----- 0.672 RESID 14 (A): 0.760 0.191 -0.245 0.096 -0.161 -0.150 RESID 15 (V): -0.786 -0.230 0.889 -1.702 0.664 -0.336 RESID 16 (S): 5.505 0.219 0.692 0.929 0.345 0.371 RESID 17 (Y): 0.689 -0.071 ----- ----- ----- 0.489 RESID 18 (E): 1.232 -0.219 0.770 0.065 -0.004 0.783 RESID 19 (T): -1.166 0.283 -0.745 -1.214 1.201 -0.146 RESID 20 (D): 1.271 0.084 0.316 0.704 2.018 -0.154 RESID 21 (R): 0.582 -0.100 -0.324 0.218 -0.326 0.631 RESID 22 (N): -0.142 -0.160 ----- 0.592 0.435 -0.307 RESID 24 (D): 1.743 -0.070 0.665 1.533 -1.635 0.078 RESID 25 (L): 0.217 0.070 -0.002 -0.842 0.291 -0.219 RESID 26 (A): -3.834 -0.134 ----- 0.218 -0.733 -0.437 RESID 27 (P): ----- -0.089 0.980 -0.161 0.615 ----- RESID 28 (R): -0.887 -0.511 0.894 1.134 -1.304 0.283 RESID 29 (Q): 0.810 -0.091 -0.066 -0.185 -0.843 -0.243 RESID 30 (I): -3.195 0.064 -0.571 0.301 2.880 -0.421 RESID 31 (A): -0.170 -0.051 -1.034 -0.245 1.707 0.020 RESID 32 (R): 1.424 -0.063 -1.334 -0.186 -0.779 0.370 RESID 33 (Y): 0.377 -0.223 ----- ----- ----- -0.614 RESID 34 (R): -3.008 0.680 ----- -0.745 0.984 -0.202 RESID 35 (T): 0.306 0.306 ----- 0.857 0.448 0.592 RESID 36 (D): 0.758 -0.092 -0.468 1.415 0.101 0.636 RESID 37 (N): -2.515 -0.042 -0.001 -0.232 -0.986 0.082 RESID 38 (G): -0.204 ----- -0.019 -0.184 ----- 0.574 RESID 39 (E): -1.568 -0.105 -1.562 1.467 1.287 -0.853 RESID 40 (E): -6.180 0.367 0.419 -1.184 1.717 -0.698 RESID 41 (F): -3.930 -0.157 ----- ----- ----- 0.085 RESID 42 (E): 1.624 -0.106 0.543 -0.196 -0.099 0.064 RESID 43 (V): 2.558 -0.064 ----- 0.602 2.548 0.270 RESID 44 (P): ----- 0.461 0.523 -1.047 0.612 ----- RESID 45 (F): -4.142 -0.005 ----- ----- ----- -0.234 RESID 46 (A): -3.088 -0.043 0.046 1.302 -0.586 0.312 RESID 47 (D): -0.834 -0.057 -1.165 -0.129 -0.019 0.035 RESID 48 (D): -2.533 -0.052 0.042 -1.339 -1.188 -0.260 RESID 49 (A): 1.396 -0.323 2.423 0.651 -0.831 -0.245 RESID 50 (E): 4.110 -0.219 0.717 0.641 -1.883 -0.120 RESID 51 (I): 5.634 -0.007 ----- 0.229 1.544 -0.005 RESID 52 (P): ----- 0.112 -0.617 -0.163 -0.156 ----- RESID 53 (G): -0.367 ----- 0.064 -0.327 ----- -0.006 RESID 54 (T): 1.001 0.667 -0.348 -1.434 1.105 0.022 RESID 55 (W): -1.388 -0.349 0.701 -0.529 -0.949 -0.798 RESID 56 (L): 5.393 0.007 -0.897 -0.714 -2.198 -0.339 RESID 57 (C): 2.282 -0.344 ----- 2.216 -1.133 -0.639 RESID 58 (R): ----- 0.168 -0.485 -0.373 0.376 ----- RESID 59 (N): -1.764 0.167 -0.093 -0.840 -0.705 -0.103 RESID 60 (G): 1.166 ----- -0.134 0.161 ----- 0.328 RESID 61 (M): -1.148 -0.157 -0.264 1.209 -0.357 -0.086 RESID 62 (E): -1.919 0.306 ----- -0.128 0.723 -0.062 RESID 63 (G): 2.403 ----- -1.342 -0.186 ----- 1.036 RESID 64 (T): -2.149 0.231 0.654 -0.305 -0.798 0.005 RESID 65 (L): -1.078 -0.247 0.536 0.321 0.878 -0.276 RESID 66 (I): 4.801 -0.457 0.994 2.117 -2.926 0.179 RESID 67 (E): 3.358 0.181 -0.089 -0.735 1.828 -0.303 RESID 68 (G): -3.045 ----- -1.099 -0.140 ----- -0.189 RESID 69 (D): 0.588 -0.016 0.480 0.978 0.647 0.084 RESID 70 (L): 2.608 0.249 ----- -2.002 0.577 0.481 RESID 71 (P): ----- ----- 0.914 -1.086 -0.181 ----- RESID 72 (E): 2.677 -0.095 ----- 1.204 0.667 0.036 RESID 73 (P): ----- -0.133 0.500 0.831 -0.488 ----- RESID 74 (K): -3.330 -0.013 -0.537 0.306 -0.924 -0.605 RESID 75 (K): -5.167 0.072 ----- 0.333 1.788 -0.572 RESID 76 (V): 6.012 0.021 0.881 -0.175 1.538 0.455 RESID 77 (K): 6.624 -0.104 ----- 1.222 -1.992 0.900 RESID 79 (P): ----- ----- -1.409 0.493 -0.439 ----- DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 68 Average Difference: -0.522 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 66 Average Difference: 0.001 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 59 Average Difference: -0.120 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 72 Average Difference: -0.097 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 64 Average Difference: -0.111 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 68 Average Difference: -0.019 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.842 0.498 RESID 2 (M): CA 56.327 56.327 55.137 1.190 RESID 3 (A): N 124.076 124.076 124.609 -0.533 RESID 3 (A): HA 4.281 4.281 4.021 0.260 RESID 3 (A): CA 53.025 53.025 54.952 -1.927 RESID 3 (A): CB 19.086 19.086 18.540 0.546 RESID 3 (A): H 8.326 8.326 8.016 0.310 RESID 4 (D): N 118.673 118.673 117.712 0.961 RESID 4 (D): HA 4.549 4.549 4.572 -0.023 RESID 4 (D): C 176.499 176.499 176.522 -0.023 RESID 4 (D): CA 54.797 54.797 54.348 0.449 RESID 4 (D): CB 41.188 41.188 40.709 0.479 RESID 4 (D): H 8.049 8.049 8.795 -0.746 RESID 5 (R): N 120.383 120.383 118.645 1.738 RESID 5 (R): HA 4.308 4.308 4.653 -0.345 RESID 5 (R): C 176.469 176.469 175.295 1.174 RESID 5 (R): CA 56.584 56.584 55.265 1.319 RESID 5 (R): CB 30.752 30.752 32.660 -1.908 RESID 5 (R): H 8.058 8.058 7.783 0.275 RESID 6 (V): N 120.669 120.669 119.384 1.285 RESID 6 (V): HA 4.059 4.059 3.724 0.335 RESID 6 (V): C 176.285 176.285 174.577 1.708 RESID 6 (V): CA 62.747 62.747 63.132 -0.385 RESID 6 (V): CB 32.600 32.600 32.148 0.452 RESID 6 (V): H 8.020 8.020 8.540 -0.520 RESID 7 (L): N 125.547 125.547 125.021 0.526 RESID 7 (L): HA 4.362 4.362 4.385 -0.023 RESID 7 (L): C 177.360 177.360 176.752 0.608 RESID 7 (L): CA 55.196 55.196 55.561 -0.365 RESID 7 (L): CB 42.304 42.304 42.724 -0.420 RESID 7 (L): H 8.235 8.235 8.397 -0.162 RESID 8 (R): N 121.734 121.734 120.472 1.262 RESID 8 (R): HA 4.345 4.345 4.625 -0.280 RESID 8 (R): C 177.802 177.802 176.183 1.619 RESID 8 (R): CA 56.374 56.374 55.050 1.324 RESID 8 (R): CB 30.841 30.841 31.724 -0.882 RESID 8 (R): H 8.280 8.280 8.451 -0.171 RESID 9 (G): N 109.647 109.647 108.949 0.698 RESID 9 (G): C 174.225 174.225 175.563 -1.338 RESID 9 (G): CA 45.347 45.347 44.397 0.950 RESID 9 (G): H 8.354 8.354 8.351 0.003 RESID 10 (S): N 115.620 115.620 114.605 1.015 RESID 10 (S): HA 4.475 4.475 4.230 0.245 RESID 10 (S): C 174.691 174.691 175.843 -1.152 RESID 10 (S): CA 58.446 58.446 59.859 -1.413 RESID 10 (S): CB 64.049 64.049 63.376 0.673 RESID 10 (S): H 8.185 8.185 8.563 -0.378 RESID 11 (R): N 122.715 122.715 120.045 2.670 RESID 11 (R): HA 4.383 4.383 4.383 0.000 RESID 11 (R): C 176.278 176.278 177.133 -0.855 RESID 11 (R): CA 56.181 56.181 55.513 0.668 RESID 11 (R): CB 30.590 30.590 28.880 1.710 RESID 11 (R): H 8.386 8.386 8.345 0.041 RESID 12 (L): N 122.775 122.775 117.591 5.184 RESID 12 (L): HA 4.371 4.371 4.201 0.170 RESID 12 (L): C 176.823 176.823 177.396 -0.573 RESID 12 (L): CA 55.429 55.429 54.947 0.482 RESID 12 (L): CB 42.347 42.347 40.977 1.370 RESID 12 (L): H 8.217 8.217 7.361 0.856 RESID 13 (G): N 109.772 109.772 107.717 2.055 RESID 13 (G): C 173.740 173.740 174.096 -0.356 RESID 13 (G): CA 45.250 45.250 44.081 1.169 RESID 13 (G): H 8.338 8.338 7.851 0.487 RESID 14 (A): N 123.692 123.692 122.388 1.304 RESID 14 (A): HA 4.376 4.376 4.503 -0.127 RESID 14 (A): C 177.684 177.684 178.052 -0.368 RESID 14 (A): CA 52.454 52.454 51.696 0.758 RESID 14 (A): CB 19.439 19.439 20.187 -0.748 RESID 14 (A): H 8.047 8.047 8.217 -0.170 RESID 15 (V): N 118.835 118.835 121.090 -2.255 RESID 15 (V): HA 4.138 4.138 3.919 0.219 RESID 15 (V): C 175.925 175.925 175.087 0.838 RESID 15 (V): CA 62.021 62.021 62.699 -0.678 RESID 15 (V): CB 33.019 33.019 32.572 0.447 RESID 15 (V): H 8.042 8.042 8.461 -0.419 RESID 16 (S): N 118.794 118.794 120.445 -1.651 RESID 16 (S): HA 4.475 4.475 4.461 0.014 RESID 16 (S): C 174.069 174.069 173.211 0.858 RESID 16 (S): CA 57.828 57.828 57.333 0.495 RESID 16 (S): CB 64.013 64.013 64.981 -0.968 RESID 16 (S): H 8.219 8.219 8.256 -0.037 RESID 17 (Y): N 122.260 122.260 121.367 0.893 RESID 17 (Y): HA 4.652 4.652 4.726 -0.074 RESID 17 (Y): H 8.199 8.199 8.371 -0.172 RESID 18 (E): N 121.782 121.782 120.295 1.487 RESID 18 (E): HA 4.327 4.327 4.214 0.113 RESID 18 (E): C 176.661 176.661 176.522 0.139 RESID 18 (E): CA 56.717 56.717 57.838 -1.121 RESID 18 (E): CB 30.423 30.423 29.835 0.588 RESID 18 (E): H 8.383 8.383 8.601 -0.218 RESID 19 (T): N 114.132 114.132 107.982 6.150 RESID 19 (T): HA 4.325 4.325 4.745 -0.420 RESID 19 (T): C 174.397 174.397 173.235 1.162 RESID 19 (T): CA 62.085 62.085 60.971 1.114 RESID 19 (T): CB 69.671 69.671 71.079 -1.408 RESID 19 (T): H 8.079 8.079 7.611 0.468 RESID 20 (D): N 122.401 122.401 120.970 1.431 RESID 20 (D): HA 4.628 4.628 4.823 -0.195 RESID 20 (D): C 176.376 176.376 175.009 1.367 RESID 20 (D): CA 54.433 54.433 52.653 1.780 RESID 20 (D): CB 41.196 41.196 43.323 -2.127 RESID 20 (D): H 8.321 8.321 8.276 0.045 RESID 21 (R): N 121.010 121.010 121.621 -0.611 RESID 21 (R): HA 4.299 4.299 4.222 0.077 RESID 21 (R): C 176.202 176.202 174.833 1.369 RESID 21 (R): CA 56.330 56.330 56.667 -0.337 RESID 21 (R): CB 30.620 30.620 30.470 0.150 RESID 21 (R): H 8.189 8.189 8.421 -0.232 RESID 22 (N): N 118.684 118.684 119.601 -0.917 RESID 22 (N): HA 4.665 4.665 4.673 -0.009 RESID 22 (N): CA 53.427 53.427 53.760 -0.333 RESID 22 (N): CB 38.740 38.740 38.103 0.637 RESID 22 (N): H 8.373 8.373 8.501 -0.128 RESID 24 (D): N 120.787 120.787 121.020 -0.233 RESID 24 (D): HA 4.579 4.579 4.443 0.136 RESID 24 (D): C 176.115 176.115 176.638 -0.523 RESID 24 (D): CA 54.648 54.648 53.546 1.102 RESID 24 (D): CB 41.104 41.104 42.013 -0.909 RESID 24 (D): H 8.309 8.309 8.240 0.069 RESID 25 (L): N 121.597 121.597 121.738 -0.141 RESID 25 (L): HA 4.347 4.347 4.162 0.185 RESID 25 (L): C 176.751 176.751 175.728 1.023 RESID 25 (L): CA 54.849 54.849 55.470 -0.621 RESID 25 (L): CB 42.389 42.389 39.693 2.696 RESID 25 (L): H 8.070 8.070 8.282 -0.212 RESID 26 (A): N 125.667 125.667 125.575 0.092 RESID 26 (A): HA 4.580 4.580 4.811 -0.231 RESID 26 (A): CA 50.520 50.520 49.855 0.665 RESID 26 (A): CB 18.271 18.271 20.188 -1.917 RESID 26 (A): H 8.084 8.084 7.951 0.133 RESID 27 (P): HA 4.445 4.445 4.514 -0.069 RESID 27 (P): C 176.611 176.611 176.075 0.536 RESID 27 (P): CA 63.123 63.123 63.354 -0.231 RESID 27 (P): CB 32.032 32.032 32.114 -0.082 RESID 28 (R): N 120.415 120.415 120.487 -0.072 RESID 28 (R): HA 4.590 4.590 5.021 -0.431 RESID 28 (R): C 176.078 176.078 175.397 0.681 RESID 28 (R): CA 55.478 55.478 54.594 0.884 RESID 28 (R): CB 32.064 32.064 33.903 -1.839 RESID 28 (R): H 8.304 8.304 8.110 0.194 RESID 29 (Q): N 119.910 119.910 118.857 1.053 RESID 29 (Q): HA 4.607 4.607 4.686 -0.079 RESID 29 (Q): C 174.364 174.364 174.934 -0.570 RESID 29 (Q): CA 54.864 54.864 55.233 -0.369 RESID 29 (Q): CB 31.310 31.310 31.458 -0.148 RESID 29 (Q): H 8.740 8.740 9.079 -0.339 RESID 30 (I): N 122.866 122.866 126.262 -3.396 RESID 30 (I): HA 4.607 4.607 4.390 0.217 RESID 30 (I): C 175.085 175.085 175.096 -0.011 RESID 30 (I): CA 59.582 59.582 60.609 -1.027 RESID 30 (I): CB 38.900 38.900 37.068 1.832 RESID 30 (I): H 8.423 8.423 8.774 -0.351 RESID 31 (A): N 131.578 131.578 131.458 0.120 RESID 31 (A): HA 4.580 4.580 4.688 -0.108 RESID 31 (A): C 174.794 174.794 175.997 -1.203 RESID 31 (A): CA 50.483 50.483 50.772 -0.289 RESID 31 (A): CB 23.290 23.290 21.395 1.895 RESID 31 (A): H 8.805 8.805 8.910 -0.105 RESID 32 (R): N 120.518 120.518 118.948 1.570 RESID 32 (R): HA 5.457 5.457 5.569 -0.112 RESID 32 (R): C 173.912 173.912 175.556 -1.644 RESID 32 (R): CA 54.364 54.364 54.620 -0.256 RESID 32 (R): CB 33.477 33.477 34.152 -0.675 RESID 32 (R): H 8.285 8.285 8.331 -0.046 RESID 33 (Y): N 120.036 120.036 118.445 1.591 RESID 33 (Y): HA 5.015 5.015 5.196 -0.181 RESID 33 (Y): H 8.908 8.908 9.432 -0.524 RESID 34 (R): N 121.138 121.138 123.933 -2.795 RESID 34 (R): HA 5.830 5.830 5.186 0.644 RESID 34 (R): CA 54.008 54.008 54.744 -0.736 RESID 34 (R): CB 34.196 34.196 33.299 0.897 RESID 34 (R): H 8.932 8.932 9.171 -0.239 RESID 35 (T): N 119.525 119.525 119.698 -0.173 RESID 35 (T): HA 5.060 5.060 4.735 0.325 RESID 35 (T): CA 61.364 61.364 61.074 0.290 RESID 35 (T): CB 70.537 70.537 70.136 0.401 RESID 35 (T): H 9.579 9.579 8.969 0.610 RESID 36 (D): N 120.847 120.847 119.711 1.136 RESID 36 (D): HA 4.492 4.492 4.604 -0.112 RESID 36 (D): C 176.203 176.203 176.736 -0.533 RESID 36 (D): CA 57.693 57.693 56.262 1.431 RESID 36 (D): CB 40.824 40.824 40.698 0.126 RESID 36 (D): H 9.591 9.591 8.903 0.688 RESID 37 (N): N 114.763 114.763 117.259 -2.496 RESID 37 (N): HA 4.717 4.717 4.759 -0.042 RESID 37 (N): C 176.169 176.169 176.178 -0.009 RESID 37 (N): CA 52.621 52.621 52.857 -0.236 RESID 37 (N): CB 37.567 37.567 38.559 -0.992 RESID 37 (N): H 7.840 7.840 7.754 0.086 RESID 38 (G): N 108.761 108.761 108.704 0.057 RESID 38 (G): C 174.400 174.400 174.240 0.160 RESID 38 (G): CA 45.100 45.100 45.298 -0.198 RESID 38 (G): H 8.529 8.529 7.937 0.592 RESID 39 (E): N 120.688 120.688 121.863 -1.175 RESID 39 (E): HA 4.123 4.123 4.206 -0.083 RESID 39 (E): C 174.240 174.240 175.945 -1.705 RESID 39 (E): CA 57.736 57.736 56.383 1.353 RESID 39 (E): CB 31.146 31.146 29.939 1.207 RESID 39 (E): H 7.169 7.169 7.961 -0.792 RESID 40 (E): N 118.428 118.428 124.566 -6.138 RESID 40 (E): HA 5.611 5.611 5.386 0.225 RESID 40 (E): C 175.971 175.971 175.624 0.347 RESID 40 (E): CA 54.260 54.260 55.454 -1.194 RESID 40 (E): CB 33.358 33.358 31.902 1.456 RESID 40 (E): H 7.904 7.904 8.638 -0.734 RESID 41 (F): N 119.780 119.780 123.552 -3.772 RESID 41 (F): HA 4.748 4.748 4.887 -0.139 RESID 41 (F): H 9.195 9.195 9.178 0.017 RESID 42 (E): N 121.875 121.875 120.442 1.433 RESID 42 (E): HA 5.099 5.099 5.194 -0.095 RESID 42 (E): C 176.519 176.519 176.018 0.501 RESID 42 (E): CA 55.311 55.311 55.452 -0.140 RESID 42 (E): CB 31.526 31.526 31.279 0.246 RESID 42 (E): H 8.750 8.750 8.689 0.061 RESID 43 (V): N 127.451 127.451 125.876 1.575 RESID 43 (V): HA 4.471 4.471 4.527 -0.056 RESID 43 (V): CA 59.164 59.164 58.651 0.513 RESID 43 (V): CB 36.059 36.059 33.515 2.544 RESID 43 (V): H 9.404 9.404 9.245 0.159 RESID 44 (P): HA 5.188 5.188 4.767 0.421 RESID 44 (P): C 176.234 176.234 175.697 0.537 RESID 44 (P): CA 61.310 61.310 62.184 -0.874 RESID 44 (P): CB 32.386 32.386 31.524 0.862 RESID 45 (F): N 119.984 119.984 124.731 -4.747 RESID 45 (F): HA 4.597 4.597 4.515 0.082 RESID 45 (F): H 8.904 8.904 9.057 -0.153 RESID 46 (A): N 123.127 123.127 125.921 -2.794 RESID 46 (A): HA 4.457 4.457 4.031 0.426 RESID 46 (A): C 178.306 178.306 178.119 0.187 RESID 46 (A): CA 52.310 52.310 51.010 1.300 RESID 46 (A): CB 19.768 19.768 19.607 0.161 RESID 46 (A): H 8.698 8.698 8.200 0.498 RESID 47 (D): N 119.553 119.553 120.461 -0.908 RESID 47 (D): HA 4.317 4.317 4.362 -0.045 RESID 47 (D): C 175.925 175.925 176.997 -1.072 RESID 47 (D): CA 56.533 56.533 56.702 -0.169 RESID 47 (D): CB 40.999 40.999 41.017 -0.018 RESID 47 (D): H 8.581 8.581 8.404 0.177 RESID 48 (D): N 115.591 115.591 117.955 -2.364 RESID 48 (D): HA 4.559 4.559 4.601 -0.042 RESID 48 (D): C 175.786 175.786 175.686 0.100 RESID 48 (D): CA 53.108 53.108 54.369 -1.261 RESID 48 (D): CB 40.032 40.032 41.181 -1.149 RESID 48 (D): H 8.267 8.267 8.416 -0.149 RESID 49 (A): N 122.557 122.557 121.197 1.360 RESID 49 (A): HA 4.372 4.372 4.662 -0.290 RESID 49 (A): C 177.382 177.382 174.988 2.394 RESID 49 (A): CA 52.025 52.025 51.357 0.668 RESID 49 (A): CB 20.826 20.826 21.594 -0.768 RESID 49 (A): H 7.406 7.406 7.593 -0.187 RESID 50 (E): N 120.785 120.785 116.862 3.923 RESID 50 (E): HA 4.223 4.223 4.439 -0.216 RESID 50 (E): C 175.524 175.524 174.743 0.781 RESID 50 (E): CA 55.425 55.425 54.747 0.678 RESID 50 (E): CB 30.153 30.153 31.967 -1.814 RESID 50 (E): H 8.220 8.220 8.347 -0.127 RESID 51 (I): N 127.057 127.057 121.142 5.915 RESID 51 (I): HA 3.512 3.512 3.477 0.035 RESID 51 (I): CA 57.945 57.945 57.507 0.438 RESID 51 (I): CB 37.480 37.480 36.010 1.470 RESID 51 (I): H 8.182 8.182 8.166 0.016 RESID 52 (P): HA 4.714 4.714 4.597 0.117 RESID 52 (P): C 177.921 177.921 178.539 -0.618 RESID 52 (P): CA 62.258 62.258 62.419 -0.161 RESID 52 (P): CB 32.985 32.985 33.140 -0.155 RESID 53 (G): N 107.334 107.334 107.680 -0.346 RESID 53 (G): C 174.372 174.372 174.309 0.063 RESID 53 (G): CA 46.713 46.713 47.057 -0.344 RESID 53 (G): H 8.894 8.894 8.899 -0.005 RESID 54 (T): N 110.577 110.577 109.589 0.988 RESID 54 (T): HA 5.668 5.668 5.062 0.606 RESID 54 (T): C 172.778 172.778 173.146 -0.368 RESID 54 (T): CA 59.297 59.297 60.733 -1.436 RESID 54 (T): CB 72.778 72.778 71.713 1.065 RESID 54 (T): H 7.669 7.669 7.660 0.009 RESID 55 (W): N 120.997 120.997 122.436 -1.439 RESID 55 (W): HA 4.450 4.450 4.805 -0.355 RESID 55 (W): C 174.283 174.283 173.615 0.668 RESID 55 (W): CA 56.208 56.208 56.748 -0.540 RESID 55 (W): CB 31.498 31.498 32.475 -0.977 RESID 55 (W): H 8.175 8.175 8.988 -0.813 RESID 56 (L): N 130.472 130.472 125.531 4.941 RESID 56 (L): HA 4.187 4.187 4.148 0.039 RESID 56 (L): C 175.164 175.164 176.470 -1.306 RESID 56 (L): CA 54.689 54.689 55.473 -0.784 RESID 56 (L): CB 39.940 39.940 42.160 -2.220 RESID 56 (L): H 7.372 7.372 7.758 -0.386 RESID 57 (C): N 125.569 125.569 126.143 -0.574 RESID 57 (C): HA 4.304 4.304 4.601 -0.297 RESID 57 (C): CA 59.968 59.968 57.914 2.054 RESID 57 (C): CB 29.133 29.133 29.887 -0.754 RESID 57 (C): H 8.121 8.121 8.778 -0.657 RESID 58 (R): HA 3.998 3.998 3.829 0.169 RESID 58 (R): C 175.571 175.571 176.372 -0.801 RESID 58 (R): CA 58.250 58.250 58.169 0.081 RESID 58 (R): CB 29.992 29.992 29.720 0.272 RESID 59 (N): N 114.999 114.999 114.647 0.352 RESID 59 (N): HA 4.624 4.624 4.447 0.177 RESID 59 (N): C 175.929 175.929 176.176 -0.247 RESID 59 (N): CA 52.391 52.391 53.603 -1.212 RESID 59 (N): CB 37.672 37.672 38.130 -0.458 RESID 59 (N): H 6.928 6.928 7.117 -0.189 RESID 60 (G): N 107.329 107.329 107.078 0.251 RESID 60 (G): C 173.345 173.345 173.674 -0.329 RESID 60 (G): CA 45.277 45.277 45.288 -0.011 RESID 60 (G): H 8.230 8.230 7.867 0.363 RESID 61 (M): N 118.228 118.228 119.321 -1.093 RESID 61 (M): HA 4.548 4.548 4.696 -0.148 RESID 61 (M): C 174.356 174.356 174.636 -0.280 RESID 61 (M): CA 54.209 54.209 52.985 1.224 RESID 61 (M): CB 35.036 35.036 35.348 -0.312 RESID 61 (M): H 7.399 7.399 7.467 -0.068 RESID 62 (E): N 121.898 121.898 123.794 -1.896 RESID 62 (E): HA 4.511 4.511 4.198 0.313 RESID 62 (E): CA 56.573 56.573 56.685 -0.112 RESID 62 (E): CB 30.516 30.516 29.783 0.733 RESID 62 (E): H 8.736 8.736 8.790 -0.054 RESID 63 (G): N 116.874 116.874 114.142 2.732 RESID 63 (G): C 172.166 172.166 173.323 -1.157 RESID 63 (G): CA 44.281 44.281 44.297 -0.016 RESID 63 (G): H 9.780 9.780 8.721 1.059 RESID 64 (T): N 116.937 116.937 120.052 -3.115 RESID 64 (T): HA 5.059 5.059 4.823 0.236 RESID 64 (T): C 174.688 174.688 174.203 0.485 RESID 64 (T): CA 61.917 61.917 61.931 -0.014 RESID 64 (T): CB 70.939 70.939 71.379 -0.440 RESID 64 (T): H 8.816 8.816 8.938 -0.122 RESID 65 (L): N 129.791 129.791 130.915 -1.124 RESID 65 (L): HA 3.785 3.785 4.048 -0.263 RESID 65 (L): C 176.585 176.585 175.900 0.685 RESID 65 (L): CA 56.115 56.115 55.432 0.683 RESID 65 (L): CB 43.242 43.242 42.200 1.042 RESID 65 (L): H 8.185 8.185 8.555 -0.370 RESID 66 (I): N 127.678 127.678 123.149 4.529 RESID 66 (I): HA 4.128 4.128 4.612 -0.484 RESID 66 (I): C 175.698 175.698 174.626 1.072 RESID 66 (I): CA 60.945 60.945 58.611 2.334 RESID 66 (I): CB 38.591 38.591 41.099 -2.507 RESID 66 (I): H 8.712 8.712 8.252 0.460 RESID 67 (E): N 126.146 126.146 123.380 2.766 RESID 67 (E): HA 4.309 4.309 4.355 -0.046 RESID 67 (E): C 176.557 176.557 177.424 -0.867 RESID 67 (E): CA 56.551 56.551 55.597 0.954 RESID 67 (E): CB 31.051 31.051 30.630 0.421 RESID 67 (E): H 8.389 8.389 8.468 -0.079 RESID 68 (G): N 109.660 109.660 110.866 -1.206 RESID 68 (G): C 173.461 173.461 173.505 -0.044 RESID 68 (G): CA 45.184 45.184 45.064 0.120 RESID 68 (G): H 8.336 8.336 8.592 -0.256 RESID 69 (D): N 120.238 120.238 116.862 3.376 RESID 69 (D): HA 4.626 4.626 4.356 0.270 RESID 69 (D): C 175.943 175.943 175.574 0.369 RESID 69 (D): CA 54.172 54.172 54.335 -0.163 RESID 69 (D): CB 41.340 41.340 41.227 0.113 RESID 69 (D): H 8.230 8.230 7.707 0.523 RESID 70 (L): N 123.251 123.251 123.676 -0.425 RESID 70 (L): HA 4.617 4.617 4.462 0.155 RESID 70 (L): CA 52.960 52.960 54.918 -1.958 RESID 70 (L): CB 42.082 42.082 42.035 0.047 RESID 70 (L): H 8.119 8.119 8.197 -0.078 RESID 71 (P): C 176.637 176.637 176.473 0.164 RESID 71 (P): CA 62.920 62.920 64.039 -1.119 RESID 71 (P): CB 32.045 32.045 32.260 -0.215 RESID 72 (E): N 121.854 121.854 119.554 2.300 RESID 72 (E): HA 4.536 4.536 4.679 -0.143 RESID 72 (E): CA 54.700 54.700 54.182 0.518 RESID 72 (E): CB 29.932 29.932 30.025 -0.093 RESID 72 (E): H 8.292 8.292 8.507 -0.215 RESID 73 (P): HA 4.432 4.432 4.476 -0.044 RESID 73 (P): C 177.042 177.042 175.838 1.204 RESID 73 (P): CA 63.552 63.552 63.087 0.465 RESID 73 (P): CB 32.034 32.034 32.364 -0.330 RESID 74 (K): N 120.562 120.562 120.242 0.320 RESID 74 (K): HA 4.284 4.284 4.479 -0.195 RESID 74 (K): C 176.581 176.581 175.816 0.765 RESID 74 (K): CA 56.258 56.258 55.453 0.805 RESID 74 (K): CB 32.876 32.876 34.122 -1.246 RESID 74 (K): H 8.336 8.336 8.119 0.217 RESID 75 (K): N 122.512 122.512 118.234 4.278 RESID 75 (K): HA 4.358 4.358 3.939 0.419 RESID 75 (K): CA 56.163 56.163 57.054 -0.891 RESID 75 (K): CB 33.111 33.111 31.122 1.989 RESID 75 (K): H 8.208 8.208 8.695 -0.487 RESID 76 (V): N 121.638 121.638 113.104 8.534 RESID 76 (V): HA 4.116 4.116 4.762 -0.646 RESID 76 (V): C 175.802 175.802 176.533 -0.731 RESID 76 (V): CA 62.002 62.002 60.917 1.085 RESID 76 (V): CB 33.053 33.053 33.311 -0.258 RESID 76 (V): H 8.076 8.076 7.575 0.501 RESID 77 (K): N 127.091 127.091 121.015 6.076 RESID 77 (K): HA 4.639 4.639 4.241 0.398 RESID 77 (K): CA 53.971 53.971 55.573 -1.602 RESID 77 (K): CB 32.666 32.666 30.625 2.041 RESID 77 (K): H 8.383 8.383 7.824 0.559 RESID 79 (P): C 176.060 176.060 175.801 0.259 RESID 79 (P): CA 63.267 63.267 62.870 0.397 RESID 79 (P): CB 31.907 31.907 32.639 -0.732 N HA C CA CB H RESID 3 (A): -0.533 0.260 ----- -1.927 0.546 0.310 RESID 4 (D): 0.961 -0.023 -0.023 0.449 0.479 -0.746 RESID 5 (R): 1.738 -0.345 1.174 1.319 -1.908 0.275 RESID 6 (V): 1.285 0.335 1.708 -0.385 0.452 -0.520 RESID 7 (L): 0.526 -0.023 0.608 -0.365 -0.420 -0.162 RESID 8 (R): 1.262 -0.280 1.619 1.324 -0.882 -0.171 RESID 9 (G): 0.698 ----- -1.338 0.950 ----- 0.003 RESID 10 (S): 1.015 0.245 -1.152 -1.413 0.673 -0.378 RESID 11 (R): 2.670 0.000 -0.855 0.668 1.710 0.041 RESID 12 (L): 5.184 0.170 -0.573 0.482 1.370 0.856 RESID 13 (G): 2.055 ----- -0.356 1.169 ----- 0.487 RESID 14 (A): 1.304 -0.127 -0.368 0.758 -0.748 -0.170 RESID 15 (V): -2.255 0.219 0.838 -0.678 0.447 -0.419 RESID 16 (S): -1.651 0.014 0.858 0.495 -0.968 -0.037 RESID 17 (Y): 0.893 -0.074 ----- ----- ----- -0.172 RESID 18 (E): 1.487 0.113 0.139 -1.121 0.588 -0.218 RESID 19 (T): 6.150 -0.420 1.162 1.114 -1.408 0.468 RESID 20 (D): 1.431 -0.195 1.367 1.780 -2.127 0.045 RESID 21 (R): -0.611 0.077 1.369 -0.337 0.150 -0.232 RESID 22 (N): -0.917 -0.009 ----- -0.333 0.637 -0.128 RESID 24 (D): -0.233 0.136 -0.523 1.102 -0.909 0.069 RESID 25 (L): -0.141 0.185 1.023 -0.621 2.696 -0.212 RESID 26 (A): 0.092 -0.231 ----- 0.665 -1.917 0.133 RESID 27 (P): ----- -0.069 0.536 -0.231 -0.082 ----- RESID 28 (R): -0.072 -0.431 0.681 0.884 -1.839 0.194 RESID 29 (Q): 1.053 -0.079 -0.570 -0.369 -0.148 -0.339 RESID 30 (I): -3.396 0.217 -0.011 -1.027 1.832 -0.351 RESID 31 (A): 0.120 -0.108 -1.203 -0.289 1.895 -0.105 RESID 32 (R): 1.570 -0.112 -1.644 -0.256 -0.675 -0.046 RESID 33 (Y): 1.591 -0.181 ----- ----- ----- -0.524 RESID 34 (R): -2.795 0.644 ----- -0.736 0.897 -0.239 RESID 35 (T): -0.173 0.325 ----- 0.290 0.401 0.610 RESID 36 (D): 1.136 -0.112 -0.533 1.431 0.126 0.688 RESID 37 (N): -2.496 -0.042 -0.009 -0.236 -0.992 0.086 RESID 38 (G): 0.057 ----- 0.160 -0.198 ----- 0.592 RESID 39 (E): -1.175 -0.083 -1.705 1.353 1.207 -0.792 RESID 40 (E): -6.138 0.225 0.347 -1.194 1.456 -0.734 RESID 41 (F): -3.772 -0.139 ----- ----- ----- 0.017 RESID 42 (E): 1.433 -0.095 0.501 -0.140 0.246 0.061 RESID 43 (V): 1.575 -0.056 ----- 0.513 2.544 0.159 RESID 44 (P): ----- 0.421 0.537 -0.874 0.862 ----- RESID 45 (F): -4.747 0.082 ----- ----- ----- -0.153 RESID 46 (A): -2.794 0.426 0.187 1.300 0.161 0.498 RESID 47 (D): -0.908 -0.045 -1.072 -0.169 -0.018 0.177 RESID 48 (D): -2.364 -0.042 0.100 -1.261 -1.149 -0.149 RESID 49 (A): 1.360 -0.290 2.394 0.668 -0.768 -0.187 RESID 50 (E): 3.923 -0.216 0.781 0.678 -1.814 -0.127 RESID 51 (I): 5.915 0.035 ----- 0.438 1.470 0.016 RESID 52 (P): ----- 0.117 -0.618 -0.161 -0.155 ----- RESID 53 (G): -0.346 ----- 0.063 -0.344 ----- -0.005 RESID 54 (T): 0.988 0.606 -0.368 -1.436 1.065 0.009 RESID 55 (W): -1.439 -0.355 0.668 -0.540 -0.977 -0.813 RESID 56 (L): 4.941 0.039 -1.306 -0.784 -2.220 -0.386 RESID 57 (C): -0.574 -0.297 ----- 2.054 -0.754 -0.657 RESID 58 (R): ----- 0.169 -0.801 0.081 0.272 ----- RESID 59 (N): 0.352 0.177 -0.247 -1.212 -0.458 -0.189 RESID 60 (G): 0.251 ----- -0.329 -0.011 ----- 0.363 RESID 61 (M): -1.093 -0.148 -0.280 1.224 -0.312 -0.068 RESID 62 (E): -1.896 0.313 ----- -0.112 0.733 -0.054 RESID 63 (G): 2.732 ----- -1.157 -0.016 ----- 1.059 RESID 64 (T): -3.115 0.236 0.485 -0.014 -0.440 -0.122 RESID 65 (L): -1.124 -0.263 0.685 0.683 1.042 -0.370 RESID 66 (I): 4.529 -0.484 1.072 2.334 -2.507 0.460 RESID 67 (E): 2.766 -0.046 -0.867 0.954 0.421 -0.079 RESID 68 (G): -1.206 ----- -0.044 0.120 ----- -0.256 RESID 69 (D): 3.376 0.270 0.369 -0.163 0.113 0.523 RESID 70 (L): -0.425 0.155 ----- -1.958 0.047 -0.078 RESID 71 (P): ----- ----- 0.164 -1.119 -0.215 ----- RESID 72 (E): 2.300 -0.143 ----- 0.518 -0.093 -0.215 RESID 73 (P): ----- -0.044 1.204 0.465 -0.330 ----- RESID 74 (K): 0.320 -0.195 0.765 0.805 -1.246 0.217 RESID 75 (K): 4.278 0.419 ----- -0.891 1.989 -0.487 RESID 76 (V): 8.534 -0.646 -0.731 1.085 -0.258 0.501 RESID 77 (K): 6.076 0.398 ----- -1.602 2.041 0.559 RESID 79 (P): ----- ----- 0.259 0.397 -0.732 ----- DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 68 Average Difference: -0.611 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 66 Average Difference: -0.009 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 59 Average Difference: -0.096 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 72 Average Difference: -0.100 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 64 Average Difference: -0.017 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 68 Average Difference: 0.024 +/- 0.392 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.102 1.238 RESID 2 (M): CA 56.327 56.327 56.554 -0.227 RESID 3 (A): N 124.076 124.076 122.543 1.533 RESID 3 (A): HA 4.281 4.281 4.692 -0.411 RESID 3 (A): CA 53.025 53.025 50.732 2.293 RESID 3 (A): CB 19.086 19.086 19.337 -0.251 RESID 3 (A): H 8.326 8.326 7.891 0.435 RESID 4 (D): N 118.673 118.673 120.643 -1.970 RESID 4 (D): HA 4.549 4.549 4.663 -0.114 RESID 4 (D): C 176.499 176.499 176.155 0.344 RESID 4 (D): CA 54.797 54.797 53.779 1.018 RESID 4 (D): CB 41.188 41.188 41.609 -0.421 RESID 4 (D): H 8.049 8.049 8.447 -0.398 RESID 5 (R): N 120.383 120.383 119.849 0.534 RESID 5 (R): HA 4.308 4.308 4.391 -0.083 RESID 5 (R): C 176.469 176.469 176.701 -0.232 RESID 5 (R): CA 56.584 56.584 55.625 0.959 RESID 5 (R): CB 30.752 30.752 30.407 0.345 RESID 5 (R): H 8.058 8.058 8.366 -0.308 RESID 6 (V): N 120.669 120.669 117.817 2.852 RESID 6 (V): HA 4.059 4.059 4.136 -0.077 RESID 6 (V): C 176.285 176.285 175.968 0.317 RESID 6 (V): CA 62.747 62.747 62.131 0.616 RESID 6 (V): CB 32.600 32.600 32.862 -0.262 RESID 6 (V): H 8.020 8.020 8.149 -0.129 RESID 7 (L): N 125.547 125.547 116.059 9.488 RESID 7 (L): HA 4.362 4.362 4.178 0.184 RESID 7 (L): C 177.360 177.360 177.407 -0.047 RESID 7 (L): CA 55.196 55.196 55.524 -0.328 RESID 7 (L): CB 42.304 42.304 39.224 3.080 RESID 7 (L): H 8.235 8.235 8.511 -0.276 RESID 8 (R): N 121.734 121.734 121.512 0.222 RESID 8 (R): HA 4.345 4.345 4.201 0.144 RESID 8 (R): C 177.802 177.802 177.001 0.801 RESID 8 (R): CA 56.374 56.374 56.463 -0.089 RESID 8 (R): CB 30.841 30.841 28.385 2.456 RESID 8 (R): H 8.280 8.280 8.106 0.174 RESID 9 (G): N 109.647 109.647 109.137 0.510 RESID 9 (G): C 174.225 174.225 174.125 0.100 RESID 9 (G): CA 45.347 45.347 45.462 -0.115 RESID 9 (G): H 8.354 8.354 8.251 0.103 RESID 10 (S): N 115.620 115.620 117.046 -1.426 RESID 10 (S): HA 4.475 4.475 4.331 0.144 RESID 10 (S): C 174.691 174.691 175.447 -0.756 RESID 10 (S): CA 58.446 58.446 58.814 -0.368 RESID 10 (S): CB 64.049 64.049 63.340 0.709 RESID 10 (S): H 8.185 8.185 8.024 0.161 RESID 11 (R): N 122.715 122.715 120.652 2.063 RESID 11 (R): HA 4.383 4.383 4.051 0.332 RESID 11 (R): C 176.278 176.278 175.311 0.967 RESID 11 (R): CA 56.181 56.181 57.952 -1.771 RESID 11 (R): CB 30.590 30.590 28.555 2.035 RESID 11 (R): H 8.386 8.386 9.021 -0.635 RESID 12 (L): N 122.775 122.775 117.926 4.849 RESID 12 (L): HA 4.371 4.371 4.638 -0.267 RESID 12 (L): C 176.823 176.823 176.833 -0.010 RESID 12 (L): CA 55.429 55.429 55.089 0.340 RESID 12 (L): CB 42.347 42.347 44.138 -1.791 RESID 12 (L): H 8.217 8.217 7.649 0.568 RESID 13 (G): N 109.772 109.772 108.404 1.368 RESID 13 (G): C 173.740 173.740 173.329 0.411 RESID 13 (G): CA 45.250 45.250 44.402 0.848 RESID 13 (G): H 8.338 8.338 7.998 0.340 RESID 14 (A): N 123.692 123.692 122.624 1.068 RESID 14 (A): HA 4.376 4.376 4.660 -0.284 RESID 14 (A): C 177.684 177.684 177.279 0.405 RESID 14 (A): CA 52.454 52.454 52.510 -0.056 RESID 14 (A): CB 19.439 19.439 18.999 0.440 RESID 14 (A): H 8.047 8.047 8.178 -0.131 RESID 15 (V): N 118.835 118.835 121.053 -2.218 RESID 15 (V): HA 4.138 4.138 4.510 -0.372 RESID 15 (V): C 175.925 175.925 175.040 0.885 RESID 15 (V): CA 62.021 62.021 61.408 0.613 RESID 15 (V): CB 33.019 33.019 34.206 -1.187 RESID 15 (V): H 8.042 8.042 8.029 0.013 RESID 16 (S): N 118.794 118.794 120.355 -1.561 RESID 16 (S): HA 4.475 4.475 4.816 -0.341 RESID 16 (S): C 174.069 174.069 172.925 1.144 RESID 16 (S): CA 57.828 57.828 58.038 -0.210 RESID 16 (S): CB 64.013 64.013 64.019 -0.007 RESID 16 (S): H 8.219 8.219 8.471 -0.252 RESID 17 (Y): N 122.260 122.260 121.129 1.131 RESID 17 (Y): HA 4.652 4.652 4.787 -0.135 RESID 17 (Y): H 8.199 8.199 7.705 0.494 RESID 18 (E): N 121.782 121.782 125.841 -4.059 RESID 18 (E): HA 4.327 4.327 4.366 -0.039 RESID 18 (E): C 176.661 176.661 175.980 0.681 RESID 18 (E): CA 56.717 56.717 55.654 1.063 RESID 18 (E): CB 30.423 30.423 28.682 1.741 RESID 18 (E): H 8.383 8.383 8.964 -0.581 RESID 19 (T): N 114.132 114.132 114.106 0.026 RESID 19 (T): HA 4.325 4.325 4.221 0.104 RESID 19 (T): C 174.397 174.397 173.484 0.913 RESID 19 (T): CA 62.085 62.085 63.231 -1.146 RESID 19 (T): CB 69.671 69.671 68.064 1.607 RESID 19 (T): H 8.079 8.079 8.032 0.047 RESID 20 (D): N 122.401 122.401 120.128 2.273 RESID 20 (D): HA 4.628 4.628 4.533 0.095 RESID 20 (D): C 176.376 176.376 177.311 -0.935 RESID 20 (D): CA 54.433 54.433 54.398 0.035 RESID 20 (D): CB 41.196 41.196 41.538 -0.342 RESID 20 (D): H 8.321 8.321 8.131 0.190 RESID 21 (R): N 121.010 121.010 125.568 -4.558 RESID 21 (R): HA 4.299 4.299 4.236 0.063 RESID 21 (R): C 176.202 176.202 176.574 -0.372 RESID 21 (R): CA 56.330 56.330 56.028 0.302 RESID 21 (R): CB 30.620 30.620 30.570 0.050 RESID 21 (R): H 8.189 8.189 8.526 -0.337 RESID 22 (N): N 118.684 118.684 118.822 -0.138 RESID 22 (N): HA 4.665 4.665 4.615 0.050 RESID 22 (N): CA 53.427 53.427 54.152 -0.725 RESID 22 (N): CB 38.740 38.740 39.223 -0.483 RESID 22 (N): H 8.373 8.373 8.220 0.153 RESID 24 (D): N 120.787 120.787 121.281 -0.494 RESID 24 (D): HA 4.579 4.579 4.506 0.073 RESID 24 (D): C 176.115 176.115 175.179 0.936 RESID 24 (D): CA 54.648 54.648 54.360 0.288 RESID 24 (D): CB 41.104 41.104 41.435 -0.331 RESID 24 (D): H 8.309 8.309 7.579 0.730 RESID 25 (L): N 121.597 121.597 120.839 0.758 RESID 25 (L): HA 4.347 4.347 4.533 -0.186 RESID 25 (L): C 176.751 176.751 175.527 1.224 RESID 25 (L): CA 54.849 54.849 54.560 0.289 RESID 25 (L): CB 42.389 42.389 43.090 -0.701 RESID 25 (L): H 8.070 8.070 8.186 -0.116 RESID 26 (A): N 125.667 125.667 125.291 0.376 RESID 26 (A): HA 4.580 4.580 4.811 -0.231 RESID 26 (A): CA 50.520 50.520 50.769 -0.249 RESID 26 (A): CB 18.271 18.271 19.836 -1.565 RESID 26 (A): H 8.084 8.084 8.025 0.059 RESID 27 (P): HA 4.445 4.445 4.606 -0.161 RESID 27 (P): C 176.611 176.611 175.430 1.181 RESID 27 (P): CA 63.123 63.123 62.946 0.177 RESID 27 (P): CB 32.032 32.032 30.076 1.956 RESID 28 (R): N 120.415 120.415 119.518 0.897 RESID 28 (R): HA 4.590 4.590 5.146 -0.556 RESID 28 (R): C 176.078 176.078 175.303 0.775 RESID 28 (R): CA 55.478 55.478 54.452 1.026 RESID 28 (R): CB 32.064 32.064 33.833 -1.769 RESID 28 (R): H 8.304 8.304 7.976 0.328 RESID 29 (Q): N 119.910 119.910 119.732 0.178 RESID 29 (Q): HA 4.607 4.607 4.651 -0.044 RESID 29 (Q): C 174.364 174.364 174.738 -0.374 RESID 29 (Q): CA 54.864 54.864 55.199 -0.335 RESID 29 (Q): CB 31.310 31.310 31.476 -0.166 RESID 29 (Q): H 8.740 8.740 9.089 -0.349 RESID 30 (I): N 122.866 122.866 126.553 -3.687 RESID 30 (I): HA 4.607 4.607 4.472 0.135 RESID 30 (I): C 175.085 175.085 175.222 -0.137 RESID 30 (I): CA 59.582 59.582 60.622 -1.040 RESID 30 (I): CB 38.900 38.900 37.140 1.760 RESID 30 (I): H 8.423 8.423 8.754 -0.331 RESID 31 (A): N 131.578 131.578 130.031 1.547 RESID 31 (A): HA 4.580 4.580 4.783 -0.203 RESID 31 (A): C 174.794 174.794 176.144 -1.350 RESID 31 (A): CA 50.483 50.483 50.228 0.255 RESID 31 (A): CB 23.290 23.290 21.748 1.542 RESID 31 (A): H 8.805 8.805 8.700 0.105 RESID 32 (R): N 120.518 120.518 118.645 1.873 RESID 32 (R): HA 5.457 5.457 5.580 -0.123 RESID 32 (R): C 173.912 173.912 175.460 -1.548 RESID 32 (R): CA 54.364 54.364 54.743 -0.379 RESID 32 (R): CB 33.477 33.477 33.908 -0.431 RESID 32 (R): H 8.285 8.285 8.596 -0.311 RESID 33 (Y): N 120.036 120.036 119.304 0.732 RESID 33 (Y): HA 5.015 5.015 5.254 -0.239 RESID 33 (Y): H 8.908 8.908 9.474 -0.566 RESID 34 (R): N 121.138 121.138 123.408 -2.270 RESID 34 (R): HA 5.830 5.830 5.202 0.628 RESID 34 (R): CA 54.008 54.008 54.519 -0.511 RESID 34 (R): CB 34.196 34.196 33.578 0.618 RESID 34 (R): H 8.932 8.932 9.223 -0.291 RESID 35 (T): N 119.525 119.525 119.789 -0.264 RESID 35 (T): HA 5.060 5.060 4.565 0.495 RESID 35 (T): CA 61.364 61.364 60.940 0.424 RESID 35 (T): CB 70.537 70.537 69.871 0.666 RESID 35 (T): H 9.579 9.579 8.970 0.609 RESID 36 (D): N 120.847 120.847 118.360 2.487 RESID 36 (D): HA 4.492 4.492 4.584 -0.092 RESID 36 (D): C 176.203 176.203 176.439 -0.236 RESID 36 (D): CA 57.693 57.693 55.791 1.902 RESID 36 (D): CB 40.824 40.824 40.847 -0.023 RESID 36 (D): H 9.591 9.591 8.753 0.838 RESID 37 (N): N 114.763 114.763 117.315 -2.552 RESID 37 (N): HA 4.717 4.717 4.778 -0.061 RESID 37 (N): C 176.169 176.169 176.348 -0.179 RESID 37 (N): CA 52.621 52.621 52.244 0.377 RESID 37 (N): CB 37.567 37.567 38.760 -1.193 RESID 37 (N): H 7.840 7.840 7.545 0.295 RESID 38 (G): N 108.761 108.761 108.562 0.199 RESID 38 (G): C 174.400 174.400 174.611 -0.211 RESID 38 (G): CA 45.100 45.100 45.527 -0.427 RESID 38 (G): H 8.529 8.529 7.741 0.788 RESID 39 (E): N 120.688 120.688 122.115 -1.427 RESID 39 (E): HA 4.123 4.123 4.281 -0.158 RESID 39 (E): C 174.240 174.240 175.795 -1.555 RESID 39 (E): CA 57.736 57.736 55.843 1.893 RESID 39 (E): CB 31.146 31.146 30.088 1.058 RESID 39 (E): H 7.169 7.169 8.000 -0.831 RESID 40 (E): N 118.428 118.428 124.653 -6.225 RESID 40 (E): HA 5.611 5.611 5.361 0.250 RESID 40 (E): C 175.971 175.971 175.570 0.401 RESID 40 (E): CA 54.260 54.260 55.457 -1.197 RESID 40 (E): CB 33.358 33.358 31.750 1.608 RESID 40 (E): H 7.904 7.904 8.641 -0.737 RESID 41 (F): N 119.780 119.780 123.674 -3.894 RESID 41 (F): HA 4.748 4.748 4.879 -0.131 RESID 41 (F): H 9.195 9.195 9.199 -0.004 RESID 42 (E): N 121.875 121.875 120.678 1.197 RESID 42 (E): HA 5.099 5.099 5.228 -0.129 RESID 42 (E): C 176.519 176.519 175.848 0.671 RESID 42 (E): CA 55.311 55.311 55.466 -0.155 RESID 42 (E): CB 31.526 31.526 31.190 0.336 RESID 42 (E): H 8.750 8.750 8.706 0.044 RESID 43 (V): N 127.451 127.451 125.081 2.370 RESID 43 (V): HA 4.471 4.471 4.490 -0.019 RESID 43 (V): CA 59.164 59.164 58.347 0.817 RESID 43 (V): CB 36.059 36.059 33.334 2.725 RESID 43 (V): H 9.404 9.404 9.166 0.238 RESID 44 (P): HA 5.188 5.188 4.650 0.538 RESID 44 (P): C 176.234 176.234 175.597 0.637 RESID 44 (P): CA 61.310 61.310 62.619 -1.309 RESID 44 (P): CB 32.386 32.386 31.476 0.910 RESID 45 (F): N 119.984 119.984 125.017 -5.033 RESID 45 (F): HA 4.597 4.597 4.578 0.019 RESID 45 (F): H 8.904 8.904 8.974 -0.070 RESID 46 (A): N 123.127 123.127 126.085 -2.958 RESID 46 (A): HA 4.457 4.457 4.487 -0.030 RESID 46 (A): C 178.306 178.306 178.325 -0.019 RESID 46 (A): CA 52.310 52.310 51.056 1.254 RESID 46 (A): CB 19.768 19.768 20.323 -0.555 RESID 46 (A): H 8.698 8.698 8.354 0.344 RESID 47 (D): N 119.553 119.553 120.515 -0.962 RESID 47 (D): HA 4.317 4.317 4.373 -0.056 RESID 47 (D): C 175.925 175.925 177.081 -1.156 RESID 47 (D): CA 56.533 56.533 56.621 -0.088 RESID 47 (D): CB 40.999 40.999 41.037 -0.038 RESID 47 (D): H 8.581 8.581 8.558 0.023 RESID 48 (D): N 115.591 115.591 118.285 -2.694 RESID 48 (D): HA 4.559 4.559 4.600 -0.041 RESID 48 (D): C 175.786 175.786 175.743 0.043 RESID 48 (D): CA 53.108 53.108 54.487 -1.379 RESID 48 (D): CB 40.032 40.032 41.213 -1.181 RESID 48 (D): H 8.267 8.267 8.531 -0.264 RESID 49 (A): N 122.557 122.557 121.232 1.325 RESID 49 (A): HA 4.372 4.372 4.660 -0.288 RESID 49 (A): C 177.382 177.382 175.229 2.153 RESID 49 (A): CA 52.025 52.025 51.408 0.617 RESID 49 (A): CB 20.826 20.826 21.845 -1.019 RESID 49 (A): H 7.406 7.406 7.589 -0.183 RESID 50 (E): N 120.785 120.785 118.899 1.886 RESID 50 (E): HA 4.223 4.223 4.375 -0.152 RESID 50 (E): C 175.524 175.524 175.177 0.347 RESID 50 (E): CA 55.425 55.425 54.337 1.089 RESID 50 (E): CB 30.153 30.153 32.129 -1.976 RESID 50 (E): H 8.220 8.220 8.381 -0.161 RESID 51 (I): N 127.057 127.057 124.257 2.800 RESID 51 (I): HA 3.512 3.512 3.188 0.324 RESID 51 (I): CA 57.945 57.945 58.612 -0.667 RESID 51 (I): CB 37.480 37.480 35.757 1.723 RESID 51 (I): H 8.182 8.182 8.208 -0.026 RESID 52 (P): HA 4.714 4.714 4.567 0.147 RESID 52 (P): C 177.921 177.921 178.570 -0.649 RESID 52 (P): CA 62.258 62.258 62.551 -0.293 RESID 52 (P): CB 32.985 32.985 32.820 0.165 RESID 53 (G): N 107.334 107.334 108.096 -0.762 RESID 53 (G): C 174.372 174.372 174.233 0.139 RESID 53 (G): CA 46.713 46.713 47.107 -0.394 RESID 53 (G): H 8.894 8.894 8.932 -0.038 RESID 54 (T): N 110.577 110.577 108.950 1.627 RESID 54 (T): HA 5.668 5.668 5.053 0.615 RESID 54 (T): C 172.778 172.778 173.077 -0.299 RESID 54 (T): CA 59.297 59.297 60.711 -1.414 RESID 54 (T): CB 72.778 72.778 72.131 0.647 RESID 54 (T): H 7.669 7.669 7.632 0.037 RESID 55 (W): N 120.997 120.997 122.261 -1.264 RESID 55 (W): HA 4.450 4.450 4.655 -0.205 RESID 55 (W): C 174.283 174.283 173.998 0.285 RESID 55 (W): CA 56.208 56.208 56.830 -0.622 RESID 55 (W): CB 31.498 31.498 32.339 -0.841 RESID 55 (W): H 8.175 8.175 9.078 -0.903 RESID 56 (L): N 130.472 130.472 125.468 5.004 RESID 56 (L): HA 4.187 4.187 4.016 0.171 RESID 56 (L): C 175.164 175.164 176.380 -1.216 RESID 56 (L): CA 54.689 54.689 55.462 -0.773 RESID 56 (L): CB 39.940 39.940 42.109 -2.169 RESID 56 (L): H 7.372 7.372 7.701 -0.329 RESID 57 (C): N 125.569 125.569 126.053 -0.484 RESID 57 (C): HA 4.304 4.304 4.615 -0.311 RESID 57 (C): CA 59.968 59.968 57.785 2.183 RESID 57 (C): CB 29.133 29.133 30.110 -0.977 RESID 57 (C): H 8.121 8.121 8.716 -0.595 RESID 58 (R): HA 3.998 3.998 3.822 0.176 RESID 58 (R): C 175.571 175.571 176.450 -0.879 RESID 58 (R): CA 58.250 58.250 58.528 -0.278 RESID 58 (R): CB 29.992 29.992 29.617 0.375 RESID 59 (N): N 114.999 114.999 116.116 -1.117 RESID 59 (N): HA 4.624 4.624 4.551 0.073 RESID 59 (N): C 175.929 175.929 175.927 0.002 RESID 59 (N): CA 52.391 52.391 53.167 -0.776 RESID 59 (N): CB 37.672 37.672 38.371 -0.699 RESID 59 (N): H 6.928 6.928 6.915 0.013 RESID 60 (G): N 107.329 107.329 106.283 1.046 RESID 60 (G): C 173.345 173.345 173.438 -0.093 RESID 60 (G): CA 45.277 45.277 45.055 0.222 RESID 60 (G): H 8.230 8.230 7.839 0.391 RESID 61 (M): N 118.228 118.228 119.282 -1.054 RESID 61 (M): HA 4.548 4.548 4.715 -0.167 RESID 61 (M): C 174.356 174.356 174.738 -0.382 RESID 61 (M): CA 54.209 54.209 53.155 1.054 RESID 61 (M): CB 35.036 35.036 35.369 -0.333 RESID 61 (M): H 7.399 7.399 7.551 -0.152 RESID 62 (E): N 121.898 121.898 124.276 -2.378 RESID 62 (E): HA 4.511 4.511 4.173 0.338 RESID 62 (E): CA 56.573 56.573 57.471 -0.897 RESID 62 (E): CB 30.516 30.516 29.087 1.429 RESID 62 (E): H 8.736 8.736 8.838 -0.102 RESID 63 (G): N 116.874 116.874 114.340 2.534 RESID 63 (G): C 172.166 172.166 173.472 -1.306 RESID 63 (G): CA 44.281 44.281 44.554 -0.273 RESID 63 (G): H 9.780 9.780 8.628 1.152 RESID 64 (T): N 116.937 116.937 119.546 -2.609 RESID 64 (T): HA 5.059 5.059 4.837 0.222 RESID 64 (T): C 174.688 174.688 174.152 0.536 RESID 64 (T): CA 61.917 61.917 62.332 -0.415 RESID 64 (T): CB 70.939 70.939 71.307 -0.368 RESID 64 (T): H 8.816 8.816 8.847 -0.031 RESID 65 (L): N 129.791 129.791 130.344 -0.553 RESID 65 (L): HA 3.785 3.785 4.145 -0.360 RESID 65 (L): C 176.585 176.585 176.048 0.537 RESID 65 (L): CA 56.115 56.115 55.677 0.438 RESID 65 (L): CB 43.242 43.242 42.440 0.802 RESID 65 (L): H 8.185 8.185 8.475 -0.290 RESID 66 (I): N 127.678 127.678 123.601 4.077 RESID 66 (I): HA 4.128 4.128 4.582 -0.454 RESID 66 (I): C 175.698 175.698 174.842 0.856 RESID 66 (I): CA 60.945 60.945 58.823 2.122 RESID 66 (I): CB 38.591 38.591 40.917 -2.326 RESID 66 (I): H 8.712 8.712 8.088 0.624 RESID 67 (E): N 126.146 126.146 122.404 3.742 RESID 67 (E): HA 4.309 4.309 4.344 -0.035 RESID 67 (E): C 176.557 176.557 176.606 -0.049 RESID 67 (E): CA 56.551 56.551 56.578 -0.027 RESID 67 (E): CB 31.051 31.051 30.207 0.844 RESID 67 (E): H 8.389 8.389 8.493 -0.104 RESID 68 (G): N 109.660 109.660 111.471 -1.811 RESID 68 (G): C 173.461 173.461 173.091 0.370 RESID 68 (G): CA 45.184 45.184 44.952 0.232 RESID 68 (G): H 8.336 8.336 8.638 -0.302 RESID 69 (D): N 120.238 120.238 120.630 -0.392 RESID 69 (D): HA 4.626 4.626 4.790 -0.164 RESID 69 (D): C 175.943 175.943 174.373 1.570 RESID 69 (D): CA 54.172 54.172 54.170 0.002 RESID 69 (D): CB 41.340 41.340 42.941 -1.601 RESID 69 (D): H 8.230 8.230 7.989 0.241 RESID 70 (L): N 123.251 123.251 123.683 -0.432 RESID 70 (L): HA 4.617 4.617 4.747 -0.130 RESID 70 (L): CA 52.960 52.960 52.242 0.718 RESID 70 (L): CB 42.082 42.082 43.819 -1.737 RESID 70 (L): H 8.119 8.119 8.263 -0.144 RESID 71 (P): C 176.637 176.637 176.167 0.470 RESID 71 (P): CA 62.920 62.920 62.531 0.389 RESID 71 (P): CB 32.045 32.045 30.209 1.836 RESID 72 (E): N 121.854 121.854 119.110 2.744 RESID 72 (E): HA 4.536 4.536 3.987 0.549 RESID 72 (E): CA 54.700 54.700 56.365 -1.665 RESID 72 (E): CB 29.932 29.932 28.150 1.782 RESID 72 (E): H 8.292 8.292 7.900 0.392 RESID 73 (P): HA 4.432 4.432 4.370 0.062 RESID 73 (P): C 177.042 177.042 177.643 -0.601 RESID 73 (P): CA 63.552 63.552 63.450 0.102 RESID 73 (P): CB 32.034 32.034 32.082 -0.048 RESID 74 (K): N 120.562 120.562 120.389 0.173 RESID 74 (K): HA 4.284 4.284 3.849 0.435 RESID 74 (K): C 176.581 176.581 176.736 -0.155 RESID 74 (K): CA 56.258 56.258 57.573 -1.315 RESID 74 (K): CB 32.876 32.876 30.794 2.082 RESID 74 (K): H 8.336 8.336 8.784 -0.448 RESID 75 (K): N 122.512 122.512 117.107 5.405 RESID 75 (K): HA 4.358 4.358 4.011 0.347 RESID 75 (K): CA 56.163 56.163 57.338 -1.175 RESID 75 (K): CB 33.111 33.111 30.786 2.325 RESID 75 (K): H 8.208 8.208 8.087 0.121 RESID 76 (V): N 121.638 121.638 113.050 8.588 RESID 76 (V): HA 4.116 4.116 3.581 0.535 RESID 76 (V): C 175.802 175.802 175.932 -0.130 RESID 76 (V): CA 62.002 62.002 63.558 -1.556 RESID 76 (V): CB 33.053 33.053 28.610 4.443 RESID 76 (V): H 8.076 8.076 8.401 -0.325 RESID 77 (K): N 127.091 127.091 121.371 5.720 RESID 77 (K): HA 4.639 4.639 4.314 0.325 RESID 77 (K): CA 53.971 53.971 55.757 -1.786 RESID 77 (K): CB 32.666 32.666 32.099 0.567 RESID 77 (K): H 8.383 8.383 7.344 1.039 RESID 79 (P): C 176.060 176.060 176.225 -0.165 RESID 79 (P): CA 63.267 63.267 63.193 0.074 RESID 79 (P): CB 31.907 31.907 32.234 -0.327 N HA C CA CB H RESID 3 (A): 1.533 -0.411 ----- 2.293 -0.251 0.435 RESID 4 (D): -1.970 -0.114 0.344 1.018 -0.421 -0.398 RESID 5 (R): 0.534 -0.083 -0.232 0.959 0.345 -0.308 RESID 6 (V): 2.852 -0.077 0.317 0.616 -0.262 -0.129 RESID 7 (L): 9.488 0.184 -0.047 -0.328 3.080 -0.276 RESID 8 (R): 0.222 0.144 0.801 -0.089 2.456 0.174 RESID 9 (G): 0.510 ----- 0.100 -0.115 ----- 0.103 RESID 10 (S): -1.426 0.144 -0.756 -0.368 0.709 0.161 RESID 11 (R): 2.063 0.332 0.967 -1.771 2.035 -0.635 RESID 12 (L): 4.849 -0.267 -0.010 0.340 -1.791 0.568 RESID 13 (G): 1.368 ----- 0.411 0.848 ----- 0.340 RESID 14 (A): 1.068 -0.284 0.405 -0.056 0.440 -0.131 RESID 15 (V): -2.218 -0.372 0.885 0.613 -1.187 0.013 RESID 16 (S): -1.561 -0.341 1.144 -0.210 -0.007 -0.252 RESID 17 (Y): 1.131 -0.135 ----- ----- ----- 0.494 RESID 18 (E): -4.059 -0.039 0.681 1.063 1.741 -0.581 RESID 19 (T): 0.026 0.104 0.913 -1.146 1.607 0.047 RESID 20 (D): 2.273 0.095 -0.935 0.035 -0.342 0.190 RESID 21 (R): -4.558 0.063 -0.372 0.302 0.050 -0.337 RESID 22 (N): -0.138 0.050 ----- -0.725 -0.483 0.153 RESID 24 (D): -0.494 0.073 0.936 0.288 -0.331 0.730 RESID 25 (L): 0.758 -0.186 1.224 0.289 -0.701 -0.116 RESID 26 (A): 0.376 -0.231 ----- -0.249 -1.565 0.059 RESID 27 (P): ----- -0.161 1.181 0.177 1.956 ----- RESID 28 (R): 0.897 -0.556 0.775 1.026 -1.769 0.328 RESID 29 (Q): 0.178 -0.044 -0.374 -0.335 -0.166 -0.349 RESID 30 (I): -3.687 0.135 -0.137 -1.040 1.760 -0.331 RESID 31 (A): 1.547 -0.203 -1.350 0.255 1.542 0.105 RESID 32 (R): 1.873 -0.123 -1.548 -0.379 -0.431 -0.311 RESID 33 (Y): 0.732 -0.239 ----- ----- ----- -0.566 RESID 34 (R): -2.270 0.628 ----- -0.511 0.618 -0.291 RESID 35 (T): -0.264 0.495 ----- 0.424 0.666 0.609 RESID 36 (D): 2.487 -0.092 -0.236 1.902 -0.023 0.838 RESID 37 (N): -2.552 -0.061 -0.179 0.377 -1.193 0.295 RESID 38 (G): 0.199 ----- -0.211 -0.427 ----- 0.788 RESID 39 (E): -1.427 -0.158 -1.555 1.893 1.058 -0.831 RESID 40 (E): -6.225 0.250 0.401 -1.197 1.608 -0.737 RESID 41 (F): -3.894 -0.131 ----- ----- ----- -0.004 RESID 42 (E): 1.197 -0.129 0.671 -0.155 0.336 0.044 RESID 43 (V): 2.370 -0.019 ----- 0.817 2.725 0.238 RESID 44 (P): ----- 0.538 0.637 -1.309 0.910 ----- RESID 45 (F): -5.033 0.019 ----- ----- ----- -0.070 RESID 46 (A): -2.958 -0.030 -0.019 1.254 -0.555 0.344 RESID 47 (D): -0.962 -0.056 -1.156 -0.088 -0.038 0.023 RESID 48 (D): -2.694 -0.041 0.043 -1.379 -1.181 -0.264 RESID 49 (A): 1.325 -0.288 2.153 0.617 -1.019 -0.183 RESID 50 (E): 1.886 -0.152 0.347 1.089 -1.976 -0.161 RESID 51 (I): 2.800 0.324 ----- -0.667 1.723 -0.026 RESID 52 (P): ----- 0.147 -0.649 -0.293 0.165 ----- RESID 53 (G): -0.762 ----- 0.139 -0.394 ----- -0.038 RESID 54 (T): 1.627 0.615 -0.299 -1.414 0.647 0.037 RESID 55 (W): -1.264 -0.205 0.285 -0.622 -0.841 -0.903 RESID 56 (L): 5.004 0.171 -1.216 -0.773 -2.169 -0.329 RESID 57 (C): -0.484 -0.311 ----- 2.183 -0.977 -0.595 RESID 58 (R): ----- 0.176 -0.879 -0.278 0.375 ----- RESID 59 (N): -1.117 0.073 0.002 -0.776 -0.699 0.013 RESID 60 (G): 1.046 ----- -0.093 0.222 ----- 0.391 RESID 61 (M): -1.054 -0.167 -0.382 1.054 -0.333 -0.152 RESID 62 (E): -2.378 0.338 ----- -0.897 1.429 -0.102 RESID 63 (G): 2.534 ----- -1.306 -0.273 ----- 1.152 RESID 64 (T): -2.609 0.222 0.536 -0.415 -0.368 -0.031 RESID 65 (L): -0.553 -0.360 0.537 0.438 0.802 -0.290 RESID 66 (I): 4.077 -0.454 0.856 2.122 -2.326 0.624 RESID 67 (E): 3.742 -0.035 -0.049 -0.027 0.844 -0.104 RESID 68 (G): -1.811 ----- 0.370 0.232 ----- -0.302 RESID 69 (D): -0.392 -0.164 1.570 0.002 -1.601 0.241 RESID 70 (L): -0.432 -0.130 ----- 0.718 -1.737 -0.144 RESID 71 (P): ----- ----- 0.470 0.389 1.836 ----- RESID 72 (E): 2.744 0.549 ----- -1.665 1.782 0.392 RESID 73 (P): ----- 0.062 -0.601 0.102 -0.048 ----- RESID 74 (K): 0.173 0.435 -0.155 -1.315 2.082 -0.448 RESID 75 (K): 5.405 0.347 ----- -1.175 2.325 0.121 RESID 76 (V): 8.588 0.535 -0.130 -1.556 4.443 -0.325 RESID 77 (K): 5.720 0.325 ----- -1.786 0.567 1.039 RESID 79 (P): ----- ----- -0.165 0.074 -0.327 ----- DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 68 Average Difference: -0.382 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 66 Average Difference: -0.011 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 59 Average Difference: -0.107 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 72 Average Difference: 0.006 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.423 ppm Count: 64 Average Difference: -0.274 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 68 Average Difference: -0.001 +/- 0.423 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.577 -0.237 RESID 2 (M): CA 56.327 56.327 55.914 0.413 RESID 3 (A): N 124.076 124.076 123.833 0.243 RESID 3 (A): HA 4.281 4.281 4.027 0.254 RESID 3 (A): CA 53.025 53.025 52.720 0.305 RESID 3 (A): CB 19.086 19.086 17.927 1.159 RESID 3 (A): H 8.326 8.326 8.687 -0.361 RESID 4 (D): N 118.673 118.673 119.609 -0.936 RESID 4 (D): HA 4.549 4.549 4.534 0.015 RESID 4 (D): C 176.499 176.499 175.853 0.646 RESID 4 (D): CA 54.797 54.797 54.626 0.171 RESID 4 (D): CB 41.188 41.188 40.291 0.897 RESID 4 (D): H 8.049 8.049 8.101 -0.052 RESID 5 (R): N 120.383 120.383 122.839 -2.456 RESID 5 (R): HA 4.308 4.308 4.705 -0.397 RESID 5 (R): C 176.469 176.469 176.407 0.062 RESID 5 (R): CA 56.584 56.584 54.738 1.846 RESID 5 (R): CB 30.752 30.752 33.405 -2.653 RESID 5 (R): H 8.058 8.058 7.917 0.141 RESID 6 (V): N 120.669 120.669 123.088 -2.419 RESID 6 (V): HA 4.059 4.059 4.127 -0.068 RESID 6 (V): C 176.285 176.285 175.865 0.420 RESID 6 (V): CA 62.747 62.747 63.107 -0.360 RESID 6 (V): CB 32.600 32.600 30.054 2.546 RESID 6 (V): H 8.020 8.020 8.696 -0.676 RESID 7 (L): N 125.547 125.547 120.405 5.142 RESID 7 (L): HA 4.362 4.362 3.953 0.409 RESID 7 (L): C 177.360 177.360 176.527 0.833 RESID 7 (L): CA 55.196 55.196 55.829 -0.633 RESID 7 (L): CB 42.304 42.304 40.956 1.348 RESID 7 (L): H 8.235 8.235 8.041 0.194 RESID 8 (R): N 121.734 121.734 119.508 2.226 RESID 8 (R): HA 4.345 4.345 4.546 -0.201 RESID 8 (R): C 177.802 177.802 175.088 2.714 RESID 8 (R): CA 56.374 56.374 55.510 0.864 RESID 8 (R): CB 30.841 30.841 32.521 -1.680 RESID 8 (R): H 8.280 8.280 7.843 0.437 RESID 9 (G): N 109.647 109.647 110.841 -1.194 RESID 9 (G): C 174.225 174.225 174.986 -0.761 RESID 9 (G): CA 45.347 45.347 45.406 -0.059 RESID 9 (G): H 8.354 8.354 8.483 -0.129 RESID 10 (S): N 115.620 115.620 115.462 0.158 RESID 10 (S): HA 4.475 4.475 4.343 0.132 RESID 10 (S): C 174.691 174.691 175.708 -1.017 RESID 10 (S): CA 58.446 58.446 59.389 -0.944 RESID 10 (S): CB 64.049 64.049 63.303 0.746 RESID 10 (S): H 8.185 8.185 8.265 -0.080 RESID 11 (R): N 122.715 122.715 120.202 2.513 RESID 11 (R): HA 4.383 4.383 4.289 0.094 RESID 11 (R): C 176.278 176.278 175.590 0.688 RESID 11 (R): CA 56.181 56.181 55.737 0.444 RESID 11 (R): CB 30.590 30.590 30.419 0.171 RESID 11 (R): H 8.386 8.386 8.299 0.087 RESID 12 (L): N 122.775 122.775 120.036 2.739 RESID 12 (L): HA 4.371 4.371 4.076 0.295 RESID 12 (L): C 176.823 176.823 176.002 0.821 RESID 12 (L): CA 55.429 55.429 54.795 0.634 RESID 12 (L): CB 42.347 42.347 42.293 0.054 RESID 12 (L): H 8.217 8.217 7.607 0.610 RESID 13 (G): N 109.772 109.772 112.185 -2.413 RESID 13 (G): C 173.740 173.740 174.284 -0.544 RESID 13 (G): CA 45.250 45.250 44.826 0.424 RESID 13 (G): H 8.338 8.338 8.459 -0.121 RESID 14 (A): N 123.692 123.692 124.014 -0.322 RESID 14 (A): HA 4.376 4.376 4.128 0.248 RESID 14 (A): C 177.684 177.684 176.294 1.390 RESID 14 (A): CA 52.454 52.454 52.367 0.087 RESID 14 (A): CB 19.439 19.439 18.723 0.716 RESID 14 (A): H 8.047 8.047 8.106 -0.059 RESID 15 (V): N 118.835 118.835 113.506 5.329 RESID 15 (V): HA 4.138 4.138 4.146 -0.008 RESID 15 (V): C 175.925 175.925 175.093 0.832 RESID 15 (V): CA 62.021 62.021 60.946 1.075 RESID 15 (V): CB 33.019 33.019 34.268 -1.249 RESID 15 (V): H 8.042 8.042 7.896 0.146 RESID 16 (S): N 118.794 118.794 116.451 2.343 RESID 16 (S): HA 4.475 4.475 4.663 -0.188 RESID 16 (S): C 174.069 174.069 173.649 0.420 RESID 16 (S): CA 57.828 57.828 58.517 -0.689 RESID 16 (S): CB 64.013 64.013 63.089 0.924 RESID 16 (S): H 8.219 8.219 7.997 0.222 RESID 17 (Y): N 122.260 122.260 117.802 4.458 RESID 17 (Y): HA 4.652 4.652 4.704 -0.052 RESID 17 (Y): H 8.199 8.199 6.664 1.535 RESID 18 (E): N 121.782 121.782 122.672 -0.890 RESID 18 (E): HA 4.327 4.327 3.663 0.664 RESID 18 (E): C 176.661 176.661 176.142 0.519 RESID 18 (E): CA 56.717 56.717 57.186 -0.469 RESID 18 (E): CB 30.423 30.423 28.791 1.632 RESID 18 (E): H 8.383 8.383 8.483 -0.100 RESID 19 (T): N 114.132 114.132 122.733 -8.601 RESID 19 (T): HA 4.325 4.325 4.623 -0.298 RESID 19 (T): C 174.397 174.397 173.263 1.134 RESID 19 (T): CA 62.085 62.085 61.482 0.603 RESID 19 (T): CB 69.671 69.671 71.179 -1.508 RESID 19 (T): H 8.079 8.079 8.586 -0.507 RESID 20 (D): N 122.401 122.401 126.063 -3.662 RESID 20 (D): HA 4.628 4.628 4.579 0.049 RESID 20 (D): C 176.376 176.376 176.776 -0.400 RESID 20 (D): CA 54.433 54.433 54.673 -0.240 RESID 20 (D): CB 41.196 41.196 41.715 -0.519 RESID 20 (D): H 8.321 8.321 8.687 -0.366 RESID 21 (R): N 121.010 121.010 120.411 0.599 RESID 21 (R): HA 4.299 4.299 4.390 -0.091 RESID 21 (R): C 176.202 176.202 176.308 -0.106 RESID 21 (R): CA 56.330 56.330 55.522 0.809 RESID 21 (R): CB 30.620 30.620 30.160 0.461 RESID 21 (R): H 8.189 8.189 8.644 -0.455 RESID 22 (N): N 118.684 118.684 117.760 0.924 RESID 22 (N): HA 4.665 4.665 4.597 0.068 RESID 22 (N): CA 53.427 53.427 52.834 0.593 RESID 22 (N): CB 38.740 38.740 39.157 -0.417 RESID 22 (N): H 8.373 8.373 7.747 0.626 RESID 24 (D): N 120.787 120.787 122.107 -1.320 RESID 24 (D): HA 4.579 4.579 4.768 -0.189 RESID 24 (D): C 176.115 176.115 175.918 0.197 RESID 24 (D): CA 54.648 54.648 54.775 -0.127 RESID 24 (D): CB 41.104 41.104 41.271 -0.167 RESID 24 (D): H 8.309 8.309 8.479 -0.170 RESID 25 (L): N 121.597 121.597 120.389 1.208 RESID 25 (L): HA 4.347 4.347 4.632 -0.285 RESID 25 (L): C 176.751 176.751 175.630 1.121 RESID 25 (L): CA 54.849 54.849 54.640 0.209 RESID 25 (L): CB 42.389 42.389 44.504 -2.115 RESID 25 (L): H 8.070 8.070 8.352 -0.282 RESID 26 (A): N 125.667 125.667 126.364 -0.697 RESID 26 (A): HA 4.580 4.580 4.904 -0.324 RESID 26 (A): CA 50.520 50.520 50.413 0.107 RESID 26 (A): CB 18.271 18.271 19.611 -1.341 RESID 26 (A): H 8.084 8.084 8.198 -0.114 RESID 27 (P): HA 4.445 4.445 4.695 -0.250 RESID 27 (P): C 176.611 176.611 175.745 0.866 RESID 27 (P): CA 63.123 63.123 62.761 0.362 RESID 27 (P): CB 32.032 32.032 32.275 -0.243 RESID 28 (R): N 120.415 120.415 119.649 0.766 RESID 28 (R): HA 4.590 4.590 5.028 -0.438 RESID 28 (R): C 176.078 176.078 175.334 0.744 RESID 28 (R): CA 55.478 55.478 54.639 0.839 RESID 28 (R): CB 32.064 32.064 33.715 -1.651 RESID 28 (R): H 8.304 8.304 8.074 0.230 RESID 29 (Q): N 119.910 119.910 118.944 0.966 RESID 29 (Q): HA 4.607 4.607 4.696 -0.089 RESID 29 (Q): C 174.364 174.364 174.380 -0.016 RESID 29 (Q): CA 54.864 54.864 55.042 -0.178 RESID 29 (Q): CB 31.310 31.310 32.436 -1.126 RESID 29 (Q): H 8.740 8.740 8.980 -0.240 RESID 30 (I): N 122.866 122.866 126.121 -3.255 RESID 30 (I): HA 4.607 4.607 4.496 0.111 RESID 30 (I): C 175.085 175.085 175.206 -0.121 RESID 30 (I): CA 59.582 59.582 59.260 0.322 RESID 30 (I): CB 38.900 38.900 36.287 2.613 RESID 30 (I): H 8.423 8.423 8.863 -0.440 RESID 31 (A): N 131.578 131.578 131.686 -0.108 RESID 31 (A): HA 4.580 4.580 4.623 -0.043 RESID 31 (A): C 174.794 174.794 175.950 -1.156 RESID 31 (A): CA 50.483 50.483 50.708 -0.225 RESID 31 (A): CB 23.290 23.290 21.384 1.907 RESID 31 (A): H 8.805 8.805 8.974 -0.169 RESID 32 (R): N 120.518 120.518 118.534 1.984 RESID 32 (R): HA 5.457 5.457 5.521 -0.064 RESID 32 (R): C 173.912 173.912 175.136 -1.224 RESID 32 (R): CA 54.364 54.364 54.583 -0.219 RESID 32 (R): CB 33.477 33.477 34.707 -1.230 RESID 32 (R): H 8.285 8.285 7.869 0.416 RESID 33 (Y): N 120.036 120.036 119.082 0.954 RESID 33 (Y): HA 5.015 5.015 5.228 -0.213 RESID 33 (Y): H 8.908 8.908 9.591 -0.683 RESID 34 (R): N 121.138 121.138 124.587 -3.449 RESID 34 (R): HA 5.830 5.830 5.137 0.693 RESID 34 (R): CA 54.008 54.008 54.803 -0.795 RESID 34 (R): CB 34.196 34.196 33.091 1.105 RESID 34 (R): H 8.932 8.932 9.165 -0.233 RESID 35 (T): N 119.525 119.525 119.796 -0.271 RESID 35 (T): HA 5.060 5.060 4.733 0.327 RESID 35 (T): CA 61.364 61.364 61.072 0.292 RESID 35 (T): CB 70.537 70.537 70.111 0.426 RESID 35 (T): H 9.579 9.579 8.949 0.630 RESID 36 (D): N 120.847 120.847 119.682 1.165 RESID 36 (D): HA 4.492 4.492 4.603 -0.111 RESID 36 (D): C 176.203 176.203 176.734 -0.531 RESID 36 (D): CA 57.693 57.693 56.242 1.451 RESID 36 (D): CB 40.824 40.824 40.699 0.125 RESID 36 (D): H 9.591 9.591 8.896 0.695 RESID 37 (N): N 114.763 114.763 117.288 -2.525 RESID 37 (N): HA 4.717 4.717 4.758 -0.041 RESID 37 (N): C 176.169 176.169 176.171 -0.002 RESID 37 (N): CA 52.621 52.621 52.853 -0.232 RESID 37 (N): CB 37.567 37.567 38.550 -0.983 RESID 37 (N): H 7.840 7.840 7.757 0.083 RESID 38 (G): N 108.761 108.761 108.708 0.053 RESID 38 (G): C 174.400 174.400 174.238 0.162 RESID 38 (G): CA 45.100 45.100 45.308 -0.208 RESID 38 (G): H 8.529 8.529 7.903 0.626 RESID 39 (E): N 120.688 120.688 121.872 -1.184 RESID 39 (E): HA 4.123 4.123 4.231 -0.108 RESID 39 (E): C 174.240 174.240 176.015 -1.775 RESID 39 (E): CA 57.736 57.736 56.296 1.440 RESID 39 (E): CB 31.146 31.146 29.917 1.229 RESID 39 (E): H 7.169 7.169 7.977 -0.808 RESID 40 (E): N 118.428 118.428 124.534 -6.106 RESID 40 (E): HA 5.611 5.611 5.303 0.308 RESID 40 (E): C 175.971 175.971 175.601 0.370 RESID 40 (E): CA 54.260 54.260 55.296 -1.036 RESID 40 (E): CB 33.358 33.358 31.633 1.725 RESID 40 (E): H 7.904 7.904 8.606 -0.702 RESID 41 (F): N 119.780 119.780 123.166 -3.386 RESID 41 (F): HA 4.748 4.748 4.833 -0.085 RESID 41 (F): H 9.195 9.195 9.253 -0.058 RESID 42 (E): N 121.875 121.875 120.347 1.528 RESID 42 (E): HA 5.099 5.099 5.095 0.004 RESID 42 (E): C 176.519 176.519 175.801 0.718 RESID 42 (E): CA 55.311 55.311 55.656 -0.345 RESID 42 (E): CB 31.526 31.526 31.254 0.272 RESID 42 (E): H 8.750 8.750 8.774 -0.024 RESID 43 (V): N 127.451 127.451 123.821 3.630 RESID 43 (V): HA 4.471 4.471 4.490 -0.019 RESID 43 (V): CA 59.164 59.164 58.684 0.481 RESID 43 (V): CB 36.059 36.059 33.753 2.306 RESID 43 (V): H 9.404 9.404 9.120 0.284 RESID 44 (P): HA 5.188 5.188 4.695 0.493 RESID 44 (P): C 176.234 176.234 175.937 0.297 RESID 44 (P): CA 61.310 61.310 62.812 -1.502 RESID 44 (P): CB 32.386 32.386 31.856 0.530 RESID 45 (F): N 119.984 119.984 123.371 -3.387 RESID 45 (F): HA 4.597 4.597 4.713 -0.116 RESID 45 (F): H 8.904 8.904 9.103 -0.199 RESID 46 (A): N 123.127 123.127 125.326 -2.199 RESID 46 (A): HA 4.457 4.457 4.508 -0.051 RESID 46 (A): C 178.306 178.306 178.172 0.134 RESID 46 (A): CA 52.310 52.310 50.854 1.456 RESID 46 (A): CB 19.768 19.768 20.757 -0.989 RESID 46 (A): H 8.698 8.698 8.142 0.556 RESID 47 (D): N 119.553 119.553 120.727 -1.174 RESID 47 (D): HA 4.317 4.317 4.352 -0.035 RESID 47 (D): C 175.925 175.925 176.625 -0.700 RESID 47 (D): CA 56.533 56.533 56.801 -0.268 RESID 47 (D): CB 40.999 40.999 41.017 -0.018 RESID 47 (D): H 8.581 8.581 8.624 -0.043 RESID 48 (D): N 115.591 115.591 115.818 -0.227 RESID 48 (D): HA 4.559 4.559 4.565 -0.006 RESID 48 (D): C 175.786 175.786 175.931 -0.145 RESID 48 (D): CA 53.108 53.108 54.563 -1.455 RESID 48 (D): CB 40.032 40.032 41.138 -1.106 RESID 48 (D): H 8.267 8.267 8.562 -0.295 RESID 49 (A): N 122.557 122.557 121.533 1.024 RESID 49 (A): HA 4.372 4.372 4.850 -0.478 RESID 49 (A): C 177.382 177.382 175.543 1.839 RESID 49 (A): CA 52.025 52.025 50.917 1.108 RESID 49 (A): CB 20.826 20.826 21.268 -0.442 RESID 49 (A): H 7.406 7.406 7.820 -0.414 RESID 50 (E): N 120.785 120.785 117.456 3.329 RESID 50 (E): HA 4.223 4.223 4.527 -0.304 RESID 50 (E): C 175.524 175.524 174.767 0.757 RESID 50 (E): CA 55.425 55.425 54.948 0.477 RESID 50 (E): CB 30.153 30.153 32.827 -2.674 RESID 50 (E): H 8.220 8.220 8.502 -0.282 RESID 51 (I): N 127.057 127.057 122.182 4.875 RESID 51 (I): HA 3.512 3.512 3.465 0.047 RESID 51 (I): CA 57.945 57.945 57.593 0.352 RESID 51 (I): CB 37.480 37.480 35.796 1.684 RESID 51 (I): H 8.182 8.182 8.116 0.066 RESID 52 (P): HA 4.714 4.714 4.577 0.137 RESID 52 (P): C 177.921 177.921 178.603 -0.682 RESID 52 (P): CA 62.258 62.258 62.584 -0.326 RESID 52 (P): CB 32.985 32.985 32.825 0.160 RESID 53 (G): N 107.334 107.334 107.651 -0.317 RESID 53 (G): C 174.372 174.372 174.300 0.072 RESID 53 (G): CA 46.713 46.713 47.028 -0.315 RESID 53 (G): H 8.894 8.894 8.896 -0.002 RESID 54 (T): N 110.577 110.577 109.567 1.010 RESID 54 (T): HA 5.668 5.668 5.019 0.649 RESID 54 (T): C 172.778 172.778 173.116 -0.338 RESID 54 (T): CA 59.297 59.297 60.717 -1.419 RESID 54 (T): CB 72.778 72.778 71.713 1.065 RESID 54 (T): H 7.669 7.669 7.650 0.019 RESID 55 (W): N 120.997 120.997 122.616 -1.619 RESID 55 (W): HA 4.450 4.450 4.676 -0.226 RESID 55 (W): C 174.283 174.283 173.794 0.489 RESID 55 (W): CA 56.208 56.208 56.683 -0.475 RESID 55 (W): CB 31.498 31.498 32.468 -0.970 RESID 55 (W): H 8.175 8.175 8.957 -0.782 RESID 56 (L): N 130.472 130.472 125.725 4.747 RESID 56 (L): HA 4.187 4.187 4.191 -0.004 RESID 56 (L): C 175.164 175.164 176.530 -1.366 RESID 56 (L): CA 54.689 54.689 55.515 -0.826 RESID 56 (L): CB 39.940 39.940 42.245 -2.305 RESID 56 (L): H 7.372 7.372 7.726 -0.354 RESID 57 (C): N 125.569 125.569 122.954 2.615 RESID 57 (C): HA 4.304 4.304 4.496 -0.192 RESID 57 (C): CA 59.968 59.968 57.374 2.594 RESID 57 (C): CB 29.133 29.133 30.031 -0.898 RESID 57 (C): H 8.121 8.121 8.720 -0.599 RESID 58 (R): HA 3.998 3.998 3.838 0.160 RESID 58 (R): C 175.571 175.571 176.265 -0.694 RESID 58 (R): CA 58.250 58.250 58.611 -0.361 RESID 58 (R): CB 29.992 29.992 29.656 0.336 RESID 59 (N): N 114.999 114.999 116.409 -1.410 RESID 59 (N): HA 4.624 4.624 4.490 0.134 RESID 59 (N): C 175.929 175.929 176.160 -0.231 RESID 59 (N): CA 52.391 52.391 53.249 -0.858 RESID 59 (N): CB 37.672 37.672 38.339 -0.666 RESID 59 (N): H 6.928 6.928 6.784 0.144 RESID 60 (G): N 107.329 107.329 106.282 1.047 RESID 60 (G): C 173.345 173.345 173.452 -0.107 RESID 60 (G): CA 45.277 45.277 45.132 0.145 RESID 60 (G): H 8.230 8.230 7.812 0.418 RESID 61 (M): N 118.228 118.228 119.010 -0.782 RESID 61 (M): HA 4.548 4.548 4.663 -0.115 RESID 61 (M): C 174.356 174.356 174.548 -0.192 RESID 61 (M): CA 54.209 54.209 53.046 1.163 RESID 61 (M): CB 35.036 35.036 35.608 -0.572 RESID 61 (M): H 7.399 7.399 7.397 0.002 RESID 62 (E): N 121.898 121.898 124.002 -2.104 RESID 62 (E): HA 4.511 4.511 4.234 0.277 RESID 62 (E): CA 56.573 56.573 56.405 0.168 RESID 62 (E): CB 30.516 30.516 29.961 0.555 RESID 62 (E): H 8.736 8.736 8.729 0.007 RESID 63 (G): N 116.874 116.874 115.748 1.126 RESID 63 (G): C 172.166 172.166 173.592 -1.426 RESID 63 (G): CA 44.281 44.281 44.406 -0.124 RESID 63 (G): H 9.780 9.780 8.549 1.231 RESID 64 (T): N 116.937 116.937 119.088 -2.151 RESID 64 (T): HA 5.059 5.059 4.833 0.226 RESID 64 (T): C 174.688 174.688 174.045 0.643 RESID 64 (T): CA 61.917 61.917 62.215 -0.298 RESID 64 (T): CB 70.939 70.939 71.701 -0.762 RESID 64 (T): H 8.816 8.816 8.846 -0.030 RESID 65 (L): N 129.791 129.791 130.937 -1.146 RESID 65 (L): HA 3.785 3.785 4.033 -0.248 RESID 65 (L): C 176.585 176.585 176.034 0.551 RESID 65 (L): CA 56.115 56.115 55.802 0.313 RESID 65 (L): CB 43.242 43.242 42.350 0.892 RESID 65 (L): H 8.185 8.185 8.491 -0.306 RESID 66 (I): N 127.678 127.678 122.859 4.819 RESID 66 (I): HA 4.128 4.128 4.582 -0.454 RESID 66 (I): C 175.698 175.698 174.684 1.014 RESID 66 (I): CA 60.945 60.945 58.797 2.148 RESID 66 (I): CB 38.591 38.591 41.521 -2.930 RESID 66 (I): H 8.712 8.712 8.563 0.149 RESID 67 (E): N 126.146 126.146 122.343 3.803 RESID 67 (E): HA 4.309 4.309 4.144 0.165 RESID 67 (E): C 176.557 176.557 177.128 -0.571 RESID 67 (E): CA 56.551 56.551 57.505 -0.954 RESID 67 (E): CB 31.051 31.051 29.336 1.715 RESID 67 (E): H 8.389 8.389 8.624 -0.235 RESID 68 (G): N 109.660 109.660 113.916 -4.256 RESID 68 (G): C 173.461 173.461 174.457 -0.996 RESID 68 (G): CA 45.184 45.184 46.126 -0.942 RESID 68 (G): H 8.336 8.336 8.532 -0.196 RESID 69 (D): N 120.238 120.238 119.632 0.606 RESID 69 (D): HA 4.626 4.626 4.671 -0.045 RESID 69 (D): C 175.943 175.943 175.142 0.801 RESID 69 (D): CA 54.172 54.172 54.442 -0.270 RESID 69 (D): CB 41.340 41.340 42.061 -0.721 RESID 69 (D): H 8.230 8.230 8.152 0.078 RESID 70 (L): N 123.251 123.251 122.938 0.313 RESID 70 (L): HA 4.617 4.617 4.727 -0.110 RESID 70 (L): CA 52.960 52.960 51.948 1.012 RESID 70 (L): CB 42.082 42.082 44.369 -2.287 RESID 70 (L): H 8.119 8.119 7.899 0.220 RESID 71 (P): C 176.637 176.637 176.393 0.244 RESID 71 (P): CA 62.920 62.920 63.619 -0.699 RESID 71 (P): CB 32.045 32.045 32.469 -0.424 RESID 72 (E): N 121.854 121.854 118.386 3.468 RESID 72 (E): HA 4.536 4.536 4.640 -0.104 RESID 72 (E): CA 54.700 54.700 53.433 1.267 RESID 72 (E): CB 29.932 29.932 29.391 0.541 RESID 72 (E): H 8.292 8.292 8.310 -0.018 RESID 73 (P): HA 4.432 4.432 4.289 0.143 RESID 73 (P): C 177.042 177.042 176.872 0.170 RESID 73 (P): CA 63.552 63.552 63.618 -0.067 RESID 73 (P): CB 32.034 32.034 32.221 -0.188 RESID 74 (K): N 120.562 120.562 122.086 -1.524 RESID 74 (K): HA 4.284 4.284 4.346 -0.062 RESID 74 (K): C 176.581 176.581 176.017 0.564 RESID 74 (K): CA 56.258 56.258 55.871 0.387 RESID 74 (K): CB 32.876 32.876 32.561 0.315 RESID 74 (K): H 8.336 8.336 8.409 -0.073 RESID 75 (K): N 122.512 122.512 121.038 1.474 RESID 75 (K): HA 4.358 4.358 4.248 0.110 RESID 75 (K): CA 56.163 56.163 56.439 -0.276 RESID 75 (K): CB 33.111 33.111 33.053 0.058 RESID 75 (K): H 8.208 8.208 7.705 0.503 RESID 76 (V): N 121.638 121.638 118.152 3.486 RESID 76 (V): HA 4.116 4.116 4.116 0.000 RESID 76 (V): C 175.802 175.802 176.240 -0.438 RESID 76 (V): CA 62.002 62.002 62.079 -0.077 RESID 76 (V): CB 33.053 33.053 32.607 0.446 RESID 76 (V): H 8.076 8.076 8.132 -0.056 RESID 77 (K): N 127.091 127.091 124.613 2.478 RESID 77 (K): HA 4.639 4.639 4.390 0.249 RESID 77 (K): CA 53.971 53.971 54.913 -0.942 RESID 77 (K): CB 32.666 32.666 32.473 0.193 RESID 77 (K): H 8.383 8.383 8.431 -0.048 RESID 79 (P): C 176.060 176.060 177.147 -1.087 RESID 79 (P): CA 63.267 63.267 63.338 -0.071 RESID 79 (P): CB 31.907 31.907 31.917 -0.010 N HA C CA CB H RESID 3 (A): 0.243 0.254 ----- 0.305 1.159 -0.361 RESID 4 (D): -0.936 0.015 0.646 0.171 0.897 -0.052 RESID 5 (R): -2.456 -0.397 0.062 1.846 -2.653 0.141 RESID 6 (V): -2.419 -0.068 0.420 -0.360 2.546 -0.676 RESID 7 (L): 5.142 0.409 0.833 -0.633 1.348 0.194 RESID 8 (R): 2.226 -0.201 2.714 0.864 -1.680 0.437 RESID 9 (G): -1.194 ----- -0.761 -0.059 ----- -0.129 RESID 10 (S): 0.158 0.132 -1.017 -0.944 0.746 -0.080 RESID 11 (R): 2.513 0.094 0.688 0.444 0.171 0.087 RESID 12 (L): 2.739 0.295 0.821 0.634 0.054 0.610 RESID 13 (G): -2.413 ----- -0.544 0.424 ----- -0.121 RESID 14 (A): -0.322 0.248 1.390 0.087 0.716 -0.059 RESID 15 (V): 5.329 -0.008 0.832 1.075 -1.249 0.146 RESID 16 (S): 2.343 -0.188 0.420 -0.689 0.924 0.222 RESID 17 (Y): 4.458 -0.052 ----- ----- ----- 1.535 RESID 18 (E): -0.890 0.664 0.519 -0.469 1.632 -0.100 RESID 19 (T): -8.601 -0.298 1.134 0.603 -1.508 -0.507 RESID 20 (D): -3.662 0.049 -0.400 -0.240 -0.519 -0.366 RESID 21 (R): 0.599 -0.091 -0.106 0.809 0.461 -0.455 RESID 22 (N): 0.924 0.068 ----- 0.593 -0.417 0.626 RESID 24 (D): -1.320 -0.189 0.197 -0.127 -0.167 -0.170 RESID 25 (L): 1.208 -0.285 1.121 0.209 -2.115 -0.282 RESID 26 (A): -0.697 -0.324 ----- 0.107 -1.341 -0.114 RESID 27 (P): ----- -0.250 0.866 0.362 -0.243 ----- RESID 28 (R): 0.766 -0.438 0.744 0.839 -1.651 0.230 RESID 29 (Q): 0.966 -0.089 -0.016 -0.178 -1.126 -0.240 RESID 30 (I): -3.255 0.111 -0.121 0.322 2.613 -0.440 RESID 31 (A): -0.108 -0.043 -1.156 -0.225 1.907 -0.169 RESID 32 (R): 1.984 -0.064 -1.224 -0.219 -1.230 0.416 RESID 33 (Y): 0.954 -0.213 ----- ----- ----- -0.683 RESID 34 (R): -3.449 0.693 ----- -0.795 1.105 -0.233 RESID 35 (T): -0.271 0.327 ----- 0.292 0.426 0.630 RESID 36 (D): 1.165 -0.111 -0.531 1.451 0.125 0.695 RESID 37 (N): -2.525 -0.041 -0.002 -0.232 -0.983 0.083 RESID 38 (G): 0.053 ----- 0.162 -0.208 ----- 0.626 RESID 39 (E): -1.184 -0.108 -1.775 1.440 1.229 -0.808 RESID 40 (E): -6.106 0.308 0.370 -1.036 1.725 -0.702 RESID 41 (F): -3.386 -0.085 ----- ----- ----- -0.058 RESID 42 (E): 1.528 0.004 0.718 -0.345 0.272 -0.024 RESID 43 (V): 3.630 -0.019 ----- 0.481 2.306 0.284 RESID 44 (P): ----- 0.493 0.297 -1.502 0.530 ----- RESID 45 (F): -3.387 -0.116 ----- ----- ----- -0.199 RESID 46 (A): -2.199 -0.051 0.134 1.456 -0.989 0.556 RESID 47 (D): -1.174 -0.035 -0.700 -0.268 -0.018 -0.043 RESID 48 (D): -0.227 -0.006 -0.145 -1.455 -1.106 -0.295 RESID 49 (A): 1.024 -0.478 1.839 1.108 -0.442 -0.414 RESID 50 (E): 3.329 -0.304 0.757 0.477 -2.674 -0.282 RESID 51 (I): 4.875 0.047 ----- 0.352 1.684 0.066 RESID 52 (P): ----- 0.137 -0.682 -0.326 0.160 ----- RESID 53 (G): -0.317 ----- 0.072 -0.315 ----- -0.002 RESID 54 (T): 1.010 0.649 -0.338 -1.419 1.065 0.019 RESID 55 (W): -1.619 -0.226 0.489 -0.475 -0.970 -0.782 RESID 56 (L): 4.747 -0.004 -1.366 -0.826 -2.305 -0.354 RESID 57 (C): 2.615 -0.192 ----- 2.594 -0.898 -0.599 RESID 58 (R): ----- 0.160 -0.694 -0.361 0.336 ----- RESID 59 (N): -1.410 0.134 -0.231 -0.858 -0.666 0.144 RESID 60 (G): 1.047 ----- -0.107 0.145 ----- 0.418 RESID 61 (M): -0.782 -0.115 -0.192 1.163 -0.572 0.002 RESID 62 (E): -2.104 0.277 ----- 0.168 0.555 0.007 RESID 63 (G): 1.126 ----- -1.426 -0.124 ----- 1.231 RESID 64 (T): -2.151 0.226 0.643 -0.298 -0.762 -0.030 RESID 65 (L): -1.146 -0.248 0.551 0.313 0.892 -0.306 RESID 66 (I): 4.819 -0.454 1.014 2.148 -2.930 0.149 RESID 67 (E): 3.803 0.165 -0.571 -0.954 1.715 -0.235 RESID 68 (G): -4.256 ----- -0.996 -0.942 ----- -0.196 RESID 69 (D): 0.606 -0.045 0.801 -0.270 -0.721 0.078 RESID 70 (L): 0.313 -0.110 ----- 1.012 -2.287 0.220 RESID 71 (P): ----- ----- 0.244 -0.699 -0.424 ----- RESID 72 (E): 3.468 -0.104 ----- 1.267 0.541 -0.018 RESID 73 (P): ----- 0.143 0.170 -0.067 -0.188 ----- RESID 74 (K): -1.524 -0.062 0.564 0.387 0.315 -0.073 RESID 75 (K): 1.474 0.110 ----- -0.276 0.058 0.503 RESID 76 (V): 3.486 0.000 -0.438 -0.077 0.446 -0.056 RESID 77 (K): 2.478 0.249 ----- -0.942 0.193 -0.048 RESID 79 (P): ----- ----- -1.087 -0.071 -0.010 ----- DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 68 Average Difference: -0.171 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 66 Average Difference: -0.005 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 59 Average Difference: -0.091 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 72 Average Difference: -0.098 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 64 Average Difference: 0.062 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 68 Average Difference: 0.006 +/- 0.430 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.156 0.184 RESID 2 (M): CA 56.327 56.327 55.076 1.251 RESID 3 (A): N 124.076 124.076 124.638 -0.562 RESID 3 (A): HA 4.281 4.281 4.316 -0.035 RESID 3 (A): CA 53.025 53.025 53.452 -0.427 RESID 3 (A): CB 19.086 19.086 19.179 -0.093 RESID 3 (A): H 8.326 8.326 8.642 -0.316 RESID 4 (D): N 118.673 118.673 116.662 2.011 RESID 4 (D): HA 4.549 4.549 4.364 0.185 RESID 4 (D): C 176.499 176.499 175.505 0.994 RESID 4 (D): CA 54.797 54.797 55.013 -0.216 RESID 4 (D): CB 41.188 41.188 38.980 2.208 RESID 4 (D): H 8.049 8.049 8.490 -0.441 RESID 5 (R): N 120.383 120.383 113.226 7.157 RESID 5 (R): HA 4.308 4.308 3.903 0.405 RESID 5 (R): C 176.469 176.469 175.442 1.027 RESID 5 (R): CA 56.584 56.584 57.554 -0.970 RESID 5 (R): CB 30.752 30.752 28.194 2.558 RESID 5 (R): H 8.058 8.058 8.387 -0.329 RESID 6 (V): N 120.669 120.669 113.405 7.264 RESID 6 (V): HA 4.059 4.059 4.543 -0.484 RESID 6 (V): C 176.285 176.285 175.197 1.088 RESID 6 (V): CA 62.747 62.747 61.083 1.664 RESID 6 (V): CB 32.600 32.600 34.074 -1.474 RESID 6 (V): H 8.020 8.020 7.818 0.202 RESID 7 (L): N 125.547 125.547 118.160 7.387 RESID 7 (L): HA 4.362 4.362 3.936 0.426 RESID 7 (L): C 177.360 177.360 176.405 0.955 RESID 7 (L): CA 55.196 55.196 55.340 -0.144 RESID 7 (L): CB 42.304 42.304 41.646 0.658 RESID 7 (L): H 8.235 8.235 8.351 -0.116 RESID 8 (R): N 121.734 121.734 117.032 4.702 RESID 8 (R): HA 4.345 4.345 4.076 0.269 RESID 8 (R): C 177.802 177.802 175.973 1.829 RESID 8 (R): CA 56.374 56.374 56.139 0.235 RESID 8 (R): CB 30.841 30.841 28.573 2.268 RESID 8 (R): H 8.280 8.280 8.471 -0.191 RESID 9 (G): N 109.647 109.647 106.709 2.938 RESID 9 (G): C 174.225 174.225 175.390 -1.165 RESID 9 (G): CA 45.347 45.347 44.294 1.053 RESID 9 (G): H 8.354 8.354 7.946 0.408 RESID 10 (S): N 115.620 115.620 117.805 -2.185 RESID 10 (S): HA 4.475 4.475 4.406 0.069 RESID 10 (S): C 174.691 174.691 175.135 -0.444 RESID 10 (S): CA 58.446 58.446 58.338 0.108 RESID 10 (S): CB 64.049 64.049 62.474 1.575 RESID 10 (S): H 8.185 8.185 8.511 -0.326 RESID 11 (R): N 122.715 122.715 122.752 -0.037 RESID 11 (R): HA 4.383 4.383 4.174 0.209 RESID 11 (R): C 176.278 176.278 175.777 0.501 RESID 11 (R): CA 56.181 56.181 57.661 -1.480 RESID 11 (R): CB 30.590 30.590 30.864 -0.274 RESID 11 (R): H 8.386 8.386 7.961 0.425 RESID 12 (L): N 122.775 122.775 119.165 3.610 RESID 12 (L): HA 4.371 4.371 4.607 -0.236 RESID 12 (L): C 176.823 176.823 176.289 0.534 RESID 12 (L): CA 55.429 55.429 54.028 1.401 RESID 12 (L): CB 42.347 42.347 44.767 -2.421 RESID 12 (L): H 8.217 8.217 7.603 0.614 RESID 13 (G): N 109.772 109.772 111.747 -1.975 RESID 13 (G): C 173.740 173.740 173.524 0.216 RESID 13 (G): CA 45.250 45.250 44.850 0.400 RESID 13 (G): H 8.338 8.338 8.320 0.018 RESID 14 (A): N 123.692 123.692 125.503 -1.811 RESID 14 (A): HA 4.376 4.376 4.430 -0.054 RESID 14 (A): C 177.684 177.684 177.432 0.252 RESID 14 (A): CA 52.454 52.454 51.681 0.773 RESID 14 (A): CB 19.439 19.439 20.597 -1.158 RESID 14 (A): H 8.047 8.047 8.042 0.005 RESID 15 (V): N 118.835 118.835 122.287 -3.452 RESID 15 (V): HA 4.138 4.138 4.236 -0.098 RESID 15 (V): C 175.925 175.925 175.697 0.228 RESID 15 (V): CA 62.021 62.021 63.576 -1.555 RESID 15 (V): CB 33.019 33.019 29.796 3.223 RESID 15 (V): H 8.042 8.042 8.596 -0.554 RESID 16 (S): N 118.794 118.794 119.090 -0.296 RESID 16 (S): HA 4.475 4.475 4.215 0.260 RESID 16 (S): C 174.069 174.069 174.143 -0.074 RESID 16 (S): CA 57.828 57.828 58.575 -0.748 RESID 16 (S): CB 64.013 64.013 63.710 0.303 RESID 16 (S): H 8.219 8.219 8.301 -0.082 RESID 17 (Y): N 122.260 122.260 118.553 3.707 RESID 17 (Y): HA 4.652 4.652 4.137 0.515 RESID 17 (Y): H 8.199 8.199 8.026 0.173 RESID 18 (E): N 121.782 121.782 122.718 -0.936 RESID 18 (E): HA 4.327 4.327 4.417 -0.090 RESID 18 (E): C 176.661 176.661 176.026 0.635 RESID 18 (E): CA 56.717 56.717 55.798 0.919 RESID 18 (E): CB 30.423 30.423 29.867 0.556 RESID 18 (E): H 8.383 8.383 8.525 -0.142 RESID 19 (T): N 114.132 114.132 121.257 -7.125 RESID 19 (T): HA 4.325 4.325 4.271 0.054 RESID 19 (T): C 174.397 174.397 174.247 0.150 RESID 19 (T): CA 62.085 62.085 63.323 -1.238 RESID 19 (T): CB 69.671 69.671 69.442 0.229 RESID 19 (T): H 8.079 8.079 8.303 -0.224 RESID 20 (D): N 122.401 122.401 125.195 -2.794 RESID 20 (D): HA 4.628 4.628 4.623 0.005 RESID 20 (D): C 176.376 176.376 177.096 -0.720 RESID 20 (D): CA 54.433 54.433 53.904 0.529 RESID 20 (D): CB 41.196 41.196 41.418 -0.222 RESID 20 (D): H 8.321 8.321 8.662 -0.342 RESID 21 (R): N 121.010 121.010 125.072 -4.062 RESID 21 (R): HA 4.299 4.299 4.168 0.131 RESID 21 (R): C 176.202 176.202 176.689 -0.487 RESID 21 (R): CA 56.330 56.330 57.498 -1.168 RESID 21 (R): CB 30.620 30.620 30.540 0.081 RESID 21 (R): H 8.189 8.189 8.656 -0.467 RESID 22 (N): N 118.684 118.684 115.451 3.233 RESID 22 (N): HA 4.665 4.665 4.913 -0.248 RESID 22 (N): CA 53.427 53.427 51.780 1.647 RESID 22 (N): CB 38.740 38.740 38.743 -0.003 RESID 22 (N): H 8.373 8.373 8.506 -0.133 RESID 24 (D): N 120.787 120.787 118.500 2.287 RESID 24 (D): HA 4.579 4.579 4.524 0.055 RESID 24 (D): C 176.115 176.115 176.470 -0.355 RESID 24 (D): CA 54.648 54.648 53.521 1.127 RESID 24 (D): CB 41.104 41.104 41.906 -0.802 RESID 24 (D): H 8.309 8.309 8.241 0.068 RESID 25 (L): N 121.597 121.597 121.128 0.469 RESID 25 (L): HA 4.347 4.347 4.303 0.044 RESID 25 (L): C 176.751 176.751 175.884 0.867 RESID 25 (L): CA 54.849 54.849 55.175 -0.326 RESID 25 (L): CB 42.389 42.389 40.033 2.356 RESID 25 (L): H 8.070 8.070 8.439 -0.369 RESID 26 (A): N 125.667 125.667 125.321 0.346 RESID 26 (A): HA 4.580 4.580 4.710 -0.130 RESID 26 (A): CA 50.520 50.520 50.148 0.372 RESID 26 (A): CB 18.271 18.271 19.560 -1.289 RESID 26 (A): H 8.084 8.084 8.299 -0.215 RESID 27 (P): HA 4.445 4.445 4.727 -0.282 RESID 27 (P): C 176.611 176.611 175.889 0.722 RESID 27 (P): CA 63.123 63.123 63.042 0.081 RESID 27 (P): CB 32.032 32.032 31.494 0.538 RESID 28 (R): N 120.415 120.415 121.974 -1.559 RESID 28 (R): HA 4.590 4.590 5.142 -0.552 RESID 28 (R): C 176.078 176.078 175.219 0.859 RESID 28 (R): CA 55.478 55.478 54.072 1.406 RESID 28 (R): CB 32.064 32.064 34.283 -2.219 RESID 28 (R): H 8.304 8.304 8.786 -0.482 RESID 29 (Q): N 119.910 119.910 119.532 0.378 RESID 29 (Q): HA 4.607 4.607 4.654 -0.047 RESID 29 (Q): C 174.364 174.364 174.827 -0.463 RESID 29 (Q): CA 54.864 54.864 54.874 -0.010 RESID 29 (Q): CB 31.310 31.310 31.480 -0.170 RESID 29 (Q): H 8.740 8.740 9.040 -0.300 RESID 30 (I): N 122.866 122.866 126.126 -3.260 RESID 30 (I): HA 4.607 4.607 4.384 0.223 RESID 30 (I): C 175.085 175.085 175.648 -0.563 RESID 30 (I): CA 59.582 59.582 59.316 0.266 RESID 30 (I): CB 38.900 38.900 35.851 3.049 RESID 30 (I): H 8.423 8.423 8.807 -0.384 RESID 31 (A): N 131.578 131.578 130.791 0.787 RESID 31 (A): HA 4.580 4.580 4.686 -0.106 RESID 31 (A): C 174.794 174.794 176.056 -1.262 RESID 31 (A): CA 50.483 50.483 50.290 0.193 RESID 31 (A): CB 23.290 23.290 21.681 1.609 RESID 31 (A): H 8.805 8.805 8.690 0.115 RESID 32 (R): N 120.518 120.518 118.871 1.647 RESID 32 (R): HA 5.457 5.457 5.559 -0.102 RESID 32 (R): C 173.912 173.912 175.669 -1.757 RESID 32 (R): CA 54.364 54.364 55.007 -0.643 RESID 32 (R): CB 33.477 33.477 34.114 -0.637 RESID 32 (R): H 8.285 8.285 8.224 0.061 RESID 33 (Y): N 120.036 120.036 119.193 0.843 RESID 33 (Y): HA 5.015 5.015 5.212 -0.197 RESID 33 (Y): H 8.908 8.908 9.484 -0.576 RESID 34 (R): N 121.138 121.138 123.413 -2.275 RESID 34 (R): HA 5.830 5.830 5.231 0.599 RESID 34 (R): CA 54.008 54.008 54.597 -0.589 RESID 34 (R): CB 34.196 34.196 33.412 0.784 RESID 34 (R): H 8.932 8.932 9.239 -0.307 RESID 35 (T): N 119.525 119.525 118.737 0.788 RESID 35 (T): HA 5.060 5.060 4.809 0.251 RESID 35 (T): CA 61.364 61.364 60.406 0.958 RESID 35 (T): CB 70.537 70.537 70.276 0.261 RESID 35 (T): H 9.579 9.579 8.971 0.608 RESID 36 (D): N 120.847 120.847 119.764 1.083 RESID 36 (D): HA 4.492 4.492 4.582 -0.090 RESID 36 (D): C 176.203 176.203 176.826 -0.623 RESID 36 (D): CA 57.693 57.693 56.236 1.457 RESID 36 (D): CB 40.824 40.824 40.632 0.192 RESID 36 (D): H 9.591 9.591 8.970 0.621 RESID 37 (N): N 114.763 114.763 116.193 -1.430 RESID 37 (N): HA 4.717 4.717 4.825 -0.108 RESID 37 (N): C 176.169 176.169 176.349 -0.180 RESID 37 (N): CA 52.621 52.621 52.600 0.021 RESID 37 (N): CB 37.567 37.567 38.695 -1.128 RESID 37 (N): H 7.840 7.840 7.692 0.148 RESID 38 (G): N 108.761 108.761 108.525 0.236 RESID 38 (G): C 174.400 174.400 173.698 0.702 RESID 38 (G): CA 45.100 45.100 45.331 -0.231 RESID 38 (G): H 8.529 8.529 8.044 0.485 RESID 39 (E): N 120.688 120.688 121.525 -0.837 RESID 39 (E): HA 4.123 4.123 4.230 -0.107 RESID 39 (E): C 174.240 174.240 175.894 -1.654 RESID 39 (E): CA 57.736 57.736 56.194 1.542 RESID 39 (E): CB 31.146 31.146 29.937 1.209 RESID 39 (E): H 7.169 7.169 7.976 -0.807 RESID 40 (E): N 118.428 118.428 124.559 -6.131 RESID 40 (E): HA 5.611 5.611 5.303 0.308 RESID 40 (E): C 175.971 175.971 175.558 0.413 RESID 40 (E): CA 54.260 54.260 55.503 -1.243 RESID 40 (E): CB 33.358 33.358 31.714 1.644 RESID 40 (E): H 7.904 7.904 8.603 -0.699 RESID 41 (F): N 119.780 119.780 123.655 -3.875 RESID 41 (F): HA 4.748 4.748 4.907 -0.159 RESID 41 (F): H 9.195 9.195 9.223 -0.028 RESID 42 (E): N 121.875 121.875 120.778 1.097 RESID 42 (E): HA 5.099 5.099 5.235 -0.136 RESID 42 (E): C 176.519 176.519 175.957 0.562 RESID 42 (E): CA 55.311 55.311 55.718 -0.407 RESID 42 (E): CB 31.526 31.526 31.865 -0.339 RESID 42 (E): H 8.750 8.750 8.859 -0.109 RESID 43 (V): N 127.451 127.451 124.332 3.119 RESID 43 (V): HA 4.471 4.471 4.492 -0.021 RESID 43 (V): CA 59.164 59.164 58.413 0.751 RESID 43 (V): CB 36.059 36.059 33.212 2.848 RESID 43 (V): H 9.404 9.404 9.230 0.174 RESID 44 (P): HA 5.188 5.188 4.690 0.498 RESID 44 (P): C 176.234 176.234 175.876 0.358 RESID 44 (P): CA 61.310 61.310 62.904 -1.594 RESID 44 (P): CB 32.386 32.386 31.768 0.618 RESID 45 (F): N 119.984 119.984 123.536 -3.552 RESID 45 (F): HA 4.597 4.597 4.705 -0.108 RESID 45 (F): H 8.904 8.904 9.037 -0.133 RESID 46 (A): N 123.127 123.127 125.792 -2.665 RESID 46 (A): HA 4.457 4.457 4.447 0.010 RESID 46 (A): C 178.306 178.306 178.096 0.210 RESID 46 (A): CA 52.310 52.310 51.208 1.102 RESID 46 (A): CB 19.768 19.768 20.619 -0.851 RESID 46 (A): H 8.698 8.698 8.190 0.508 RESID 47 (D): N 119.553 119.553 120.505 -0.952 RESID 47 (D): HA 4.317 4.317 4.385 -0.068 RESID 47 (D): C 175.925 175.925 177.102 -1.177 RESID 47 (D): CA 56.533 56.533 56.661 -0.128 RESID 47 (D): CB 40.999 40.999 41.033 -0.034 RESID 47 (D): H 8.581 8.581 8.598 -0.017 RESID 48 (D): N 115.591 115.591 118.189 -2.598 RESID 48 (D): HA 4.559 4.559 4.612 -0.053 RESID 48 (D): C 175.786 175.786 175.784 0.002 RESID 48 (D): CA 53.108 53.108 54.449 -1.341 RESID 48 (D): CB 40.032 40.032 41.225 -1.193 RESID 48 (D): H 8.267 8.267 8.543 -0.277 RESID 49 (A): N 122.557 122.557 121.222 1.335 RESID 49 (A): HA 4.372 4.372 4.697 -0.325 RESID 49 (A): C 177.382 177.382 175.050 2.332 RESID 49 (A): CA 52.025 52.025 51.385 0.641 RESID 49 (A): CB 20.826 20.826 21.614 -0.788 RESID 49 (A): H 7.406 7.406 7.648 -0.242 RESID 50 (E): N 120.785 120.785 116.791 3.994 RESID 50 (E): HA 4.223 4.223 4.476 -0.253 RESID 50 (E): C 175.524 175.524 174.899 0.625 RESID 50 (E): CA 55.425 55.425 54.812 0.613 RESID 50 (E): CB 30.153 30.153 31.995 -1.842 RESID 50 (E): H 8.220 8.220 8.380 -0.160 RESID 51 (I): N 127.057 127.057 121.087 5.970 RESID 51 (I): HA 3.512 3.512 3.473 0.039 RESID 51 (I): CA 57.945 57.945 57.446 0.499 RESID 51 (I): CB 37.480 37.480 35.822 1.658 RESID 51 (I): H 8.182 8.182 8.199 -0.017 RESID 52 (P): HA 4.714 4.714 4.581 0.133 RESID 52 (P): C 177.921 177.921 177.639 0.282 RESID 52 (P): CA 62.258 62.258 62.320 -0.062 RESID 52 (P): CB 32.985 32.985 32.986 -0.001 RESID 53 (G): N 107.334 107.334 106.606 0.728 RESID 53 (G): C 174.372 174.372 174.214 0.158 RESID 53 (G): CA 46.713 46.713 46.633 0.080 RESID 53 (G): H 8.894 8.894 8.689 0.205 RESID 54 (T): N 110.577 110.577 108.007 2.570 RESID 54 (T): HA 5.668 5.668 5.047 0.621 RESID 54 (T): C 172.778 172.778 172.976 -0.198 RESID 54 (T): CA 59.297 59.297 59.833 -0.536 RESID 54 (T): CB 72.778 72.778 71.595 1.183 RESID 54 (T): H 7.669 7.669 7.620 0.049 RESID 55 (W): N 120.997 120.997 123.012 -2.015 RESID 55 (W): HA 4.450 4.450 4.820 -0.370 RESID 55 (W): C 174.283 174.283 173.525 0.758 RESID 55 (W): CA 56.208 56.208 56.700 -0.492 RESID 55 (W): CB 31.498 31.498 32.425 -0.927 RESID 55 (W): H 8.175 8.175 9.207 -1.032 RESID 56 (L): N 130.472 130.472 124.845 5.627 RESID 56 (L): HA 4.187 4.187 4.115 0.072 RESID 56 (L): C 175.164 175.164 176.072 -0.908 RESID 56 (L): CA 54.689 54.689 55.524 -0.835 RESID 56 (L): CB 39.940 39.940 41.922 -1.982 RESID 56 (L): H 7.372 7.372 7.818 -0.446 RESID 57 (C): N 125.569 125.569 125.886 -0.317 RESID 57 (C): HA 4.304 4.304 4.585 -0.281 RESID 57 (C): CA 59.968 59.968 57.773 2.195 RESID 57 (C): CB 29.133 29.133 30.066 -0.933 RESID 57 (C): H 8.121 8.121 8.896 -0.775 RESID 58 (R): HA 3.998 3.998 3.881 0.117 RESID 58 (R): C 175.571 175.571 176.626 -1.055 RESID 58 (R): CA 58.250 58.250 58.474 -0.224 RESID 58 (R): CB 29.992 29.992 29.545 0.447 RESID 59 (N): N 114.999 114.999 116.466 -1.467 RESID 59 (N): HA 4.624 4.624 4.492 0.132 RESID 59 (N): C 175.929 175.929 176.211 -0.282 RESID 59 (N): CA 52.391 52.391 53.289 -0.898 RESID 59 (N): CB 37.672 37.672 38.446 -0.774 RESID 59 (N): H 6.928 6.928 6.965 -0.037 RESID 60 (G): N 107.329 107.329 106.328 1.001 RESID 60 (G): C 173.345 173.345 173.467 -0.122 RESID 60 (G): CA 45.277 45.277 45.128 0.149 RESID 60 (G): H 8.230 8.230 7.878 0.352 RESID 61 (M): N 118.228 118.228 119.244 -1.016 RESID 61 (M): HA 4.548 4.548 4.701 -0.153 RESID 61 (M): C 174.356 174.356 174.644 -0.288 RESID 61 (M): CA 54.209 54.209 52.983 1.226 RESID 61 (M): CB 35.036 35.036 35.356 -0.320 RESID 61 (M): H 7.399 7.399 7.481 -0.082 RESID 62 (E): N 121.898 121.898 123.627 -1.729 RESID 62 (E): HA 4.511 4.511 4.197 0.314 RESID 62 (E): CA 56.573 56.573 56.699 -0.126 RESID 62 (E): CB 30.516 30.516 29.767 0.749 RESID 62 (E): H 8.736 8.736 8.786 -0.050 RESID 63 (G): N 116.874 116.874 114.282 2.592 RESID 63 (G): C 172.166 172.166 173.332 -1.166 RESID 63 (G): CA 44.281 44.281 44.538 -0.257 RESID 63 (G): H 9.780 9.780 8.690 1.090 RESID 64 (T): N 116.937 116.937 120.054 -3.117 RESID 64 (T): HA 5.059 5.059 4.852 0.207 RESID 64 (T): C 174.688 174.688 174.255 0.433 RESID 64 (T): CA 61.917 61.917 62.059 -0.142 RESID 64 (T): CB 70.939 70.939 71.212 -0.273 RESID 64 (T): H 8.816 8.816 8.935 -0.119 RESID 65 (L): N 129.791 129.791 130.613 -0.822 RESID 65 (L): HA 3.785 3.785 4.114 -0.329 RESID 65 (L): C 176.585 176.585 176.032 0.553 RESID 65 (L): CA 56.115 56.115 55.325 0.790 RESID 65 (L): CB 43.242 43.242 42.338 0.904 RESID 65 (L): H 8.185 8.185 8.552 -0.367 RESID 66 (I): N 127.678 127.678 122.907 4.771 RESID 66 (I): HA 4.128 4.128 4.515 -0.387 RESID 66 (I): C 175.698 175.698 174.833 0.865 RESID 66 (I): CA 60.945 60.945 58.358 2.587 RESID 66 (I): CB 38.591 38.591 40.960 -2.369 RESID 66 (I): H 8.712 8.712 7.967 0.745 RESID 67 (E): N 126.146 126.146 122.788 3.358 RESID 67 (E): HA 4.309 4.309 4.645 -0.336 RESID 67 (E): C 176.557 176.557 176.641 -0.084 RESID 67 (E): CA 56.551 56.551 55.747 0.804 RESID 67 (E): CB 31.051 31.051 30.170 0.881 RESID 67 (E): H 8.389 8.389 8.528 -0.139 RESID 68 (G): N 109.660 109.660 113.318 -3.658 RESID 68 (G): C 173.461 173.461 172.353 1.108 RESID 68 (G): CA 45.184 45.184 45.117 0.067 RESID 68 (G): H 8.336 8.336 8.460 -0.124 RESID 69 (D): N 120.238 120.238 120.358 -0.120 RESID 69 (D): HA 4.626 4.626 5.033 -0.407 RESID 69 (D): C 175.943 175.943 175.324 0.619 RESID 69 (D): CA 54.172 54.172 52.944 1.228 RESID 69 (D): CB 41.340 41.340 44.860 -3.520 RESID 69 (D): H 8.230 8.230 7.777 0.453 RESID 70 (L): N 123.251 123.251 123.721 -0.470 RESID 70 (L): HA 4.617 4.617 4.291 0.326 RESID 70 (L): CA 52.960 52.960 56.052 -3.092 RESID 70 (L): CB 42.082 42.082 41.185 0.897 RESID 70 (L): H 8.119 8.119 8.797 -0.678 RESID 71 (P): C 176.637 176.637 176.118 0.519 RESID 71 (P): CA 62.920 62.920 63.393 -0.473 RESID 71 (P): CB 32.045 32.045 32.414 -0.369 RESID 72 (E): N 121.854 121.854 118.384 3.470 RESID 72 (E): HA 4.536 4.536 4.695 -0.159 RESID 72 (E): CA 54.700 54.700 54.130 0.570 RESID 72 (E): CB 29.932 29.932 30.234 -0.302 RESID 72 (E): H 8.292 8.292 8.057 0.235 RESID 73 (P): HA 4.432 4.432 4.488 -0.056 RESID 73 (P): C 177.042 177.042 176.056 0.986 RESID 73 (P): CA 63.552 63.552 62.827 0.725 RESID 73 (P): CB 32.034 32.034 29.777 2.257 RESID 74 (K): N 120.562 120.562 116.741 3.821 RESID 74 (K): HA 4.284 4.284 4.507 -0.223 RESID 74 (K): C 176.581 176.581 177.156 -0.575 RESID 74 (K): CA 56.258 56.258 56.303 -0.045 RESID 74 (K): CB 32.876 32.876 33.659 -0.783 RESID 74 (K): H 8.336 8.336 8.257 0.079 RESID 75 (K): N 122.512 122.512 122.953 -0.441 RESID 75 (K): HA 4.358 4.358 4.362 -0.004 RESID 75 (K): CA 56.163 56.163 56.350 -0.187 RESID 75 (K): CB 33.111 33.111 31.689 1.421 RESID 75 (K): H 8.208 8.208 8.302 -0.094 RESID 76 (V): N 121.638 121.638 118.952 2.686 RESID 76 (V): HA 4.116 4.116 4.383 -0.267 RESID 76 (V): C 175.802 175.802 174.629 1.173 RESID 76 (V): CA 62.002 62.002 60.747 1.255 RESID 76 (V): CB 33.053 33.053 33.521 -0.468 RESID 76 (V): H 8.076 8.076 7.626 0.450 RESID 77 (K): N 127.091 127.091 127.303 -0.212 RESID 77 (K): HA 4.639 4.639 4.741 -0.102 RESID 77 (K): CA 53.971 53.971 53.649 0.322 RESID 77 (K): CB 32.666 32.666 34.060 -1.395 RESID 77 (K): H 8.383 8.383 8.683 -0.300 RESID 79 (P): C 176.060 176.060 177.043 -0.983 RESID 79 (P): CA 63.267 63.267 63.468 -0.201 RESID 79 (P): CB 31.907 31.907 31.922 -0.015 N HA C CA CB H RESID 3 (A): -0.562 -0.035 ----- -0.427 -0.093 -0.316 RESID 4 (D): 2.011 0.185 0.994 -0.216 2.208 -0.441 RESID 5 (R): 7.157 0.405 1.027 -0.970 2.558 -0.329 RESID 6 (V): 7.264 -0.484 1.088 1.664 -1.474 0.202 RESID 7 (L): 7.387 0.426 0.955 -0.144 0.658 -0.116 RESID 8 (R): 4.702 0.269 1.829 0.235 2.268 -0.191 RESID 9 (G): 2.938 ----- -1.165 1.053 ----- 0.408 RESID 10 (S): -2.185 0.069 -0.444 0.108 1.575 -0.326 RESID 11 (R): -0.037 0.209 0.501 -1.480 -0.274 0.425 RESID 12 (L): 3.610 -0.236 0.534 1.401 -2.421 0.614 RESID 13 (G): -1.975 ----- 0.216 0.400 ----- 0.018 RESID 14 (A): -1.811 -0.054 0.252 0.773 -1.158 0.005 RESID 15 (V): -3.452 -0.098 0.228 -1.555 3.223 -0.554 RESID 16 (S): -0.296 0.260 -0.074 -0.748 0.303 -0.082 RESID 17 (Y): 3.707 0.515 ----- ----- ----- 0.173 RESID 18 (E): -0.936 -0.090 0.635 0.919 0.556 -0.142 RESID 19 (T): -7.125 0.054 0.150 -1.238 0.229 -0.224 RESID 20 (D): -2.794 0.005 -0.720 0.529 -0.222 -0.342 RESID 21 (R): -4.062 0.131 -0.487 -1.168 0.081 -0.467 RESID 22 (N): 3.233 -0.248 ----- 1.647 -0.003 -0.133 RESID 24 (D): 2.287 0.055 -0.355 1.127 -0.802 0.068 RESID 25 (L): 0.469 0.044 0.867 -0.326 2.356 -0.369 RESID 26 (A): 0.346 -0.130 ----- 0.372 -1.289 -0.215 RESID 27 (P): ----- -0.282 0.722 0.081 0.538 ----- RESID 28 (R): -1.559 -0.552 0.859 1.406 -2.219 -0.482 RESID 29 (Q): 0.378 -0.047 -0.463 -0.010 -0.170 -0.300 RESID 30 (I): -3.260 0.223 -0.563 0.266 3.049 -0.384 RESID 31 (A): 0.787 -0.106 -1.262 0.193 1.609 0.115 RESID 32 (R): 1.647 -0.102 -1.757 -0.643 -0.637 0.061 RESID 33 (Y): 0.843 -0.197 ----- ----- ----- -0.576 RESID 34 (R): -2.275 0.599 ----- -0.589 0.784 -0.307 RESID 35 (T): 0.788 0.251 ----- 0.958 0.261 0.608 RESID 36 (D): 1.083 -0.090 -0.623 1.457 0.192 0.621 RESID 37 (N): -1.430 -0.108 -0.180 0.021 -1.128 0.148 RESID 38 (G): 0.236 ----- 0.702 -0.231 ----- 0.485 RESID 39 (E): -0.837 -0.107 -1.654 1.542 1.209 -0.807 RESID 40 (E): -6.131 0.308 0.413 -1.243 1.644 -0.699 RESID 41 (F): -3.875 -0.159 ----- ----- ----- -0.028 RESID 42 (E): 1.097 -0.136 0.562 -0.407 -0.339 -0.109 RESID 43 (V): 3.119 -0.021 ----- 0.751 2.848 0.174 RESID 44 (P): ----- 0.498 0.358 -1.594 0.618 ----- RESID 45 (F): -3.552 -0.108 ----- ----- ----- -0.133 RESID 46 (A): -2.665 0.010 0.210 1.102 -0.851 0.508 RESID 47 (D): -0.952 -0.068 -1.177 -0.128 -0.034 -0.017 RESID 48 (D): -2.598 -0.053 0.002 -1.341 -1.193 -0.277 RESID 49 (A): 1.335 -0.325 2.332 0.641 -0.788 -0.242 RESID 50 (E): 3.994 -0.253 0.625 0.613 -1.842 -0.160 RESID 51 (I): 5.970 0.039 ----- 0.499 1.658 -0.017 RESID 52 (P): ----- 0.133 0.282 -0.062 -0.001 ----- RESID 53 (G): 0.728 ----- 0.158 0.080 ----- 0.205 RESID 54 (T): 2.570 0.621 -0.198 -0.536 1.183 0.049 RESID 55 (W): -2.015 -0.370 0.758 -0.492 -0.927 -1.032 RESID 56 (L): 5.627 0.072 -0.908 -0.835 -1.982 -0.446 RESID 57 (C): -0.317 -0.281 ----- 2.195 -0.933 -0.775 RESID 58 (R): ----- 0.117 -1.055 -0.224 0.447 ----- RESID 59 (N): -1.467 0.132 -0.282 -0.898 -0.774 -0.037 RESID 60 (G): 1.001 ----- -0.122 0.149 ----- 0.352 RESID 61 (M): -1.016 -0.153 -0.288 1.226 -0.320 -0.082 RESID 62 (E): -1.729 0.314 ----- -0.126 0.749 -0.050 RESID 63 (G): 2.592 ----- -1.166 -0.257 ----- 1.090 RESID 64 (T): -3.117 0.207 0.433 -0.142 -0.273 -0.119 RESID 65 (L): -0.822 -0.329 0.553 0.790 0.904 -0.367 RESID 66 (I): 4.771 -0.387 0.865 2.587 -2.369 0.745 RESID 67 (E): 3.358 -0.336 -0.084 0.804 0.881 -0.139 RESID 68 (G): -3.658 ----- 1.108 0.067 ----- -0.124 RESID 69 (D): -0.120 -0.407 0.619 1.228 -3.520 0.453 RESID 70 (L): -0.470 0.326 ----- -3.092 0.897 -0.678 RESID 71 (P): ----- ----- 0.519 -0.473 -0.369 ----- RESID 72 (E): 3.470 -0.159 ----- 0.570 -0.302 0.235 RESID 73 (P): ----- -0.056 0.986 0.725 2.257 ----- RESID 74 (K): 3.821 -0.223 -0.575 -0.045 -0.783 0.079 RESID 75 (K): -0.441 -0.004 ----- -0.187 1.421 -0.094 RESID 76 (V): 2.686 -0.267 1.173 1.255 -0.468 0.450 RESID 77 (K): -0.212 -0.102 ----- 0.322 -1.395 -0.300 RESID 79 (P): ----- ----- -0.983 -0.201 -0.015 ----- DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 68 Average Difference: -0.401 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 66 Average Difference: 0.010 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 59 Average Difference: -0.121 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 72 Average Difference: -0.152 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 64 Average Difference: -0.122 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 68 Average Difference: 0.070 +/- 0.396 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.841 0.499 RESID 2 (M): CA 56.327 56.327 55.197 1.130 RESID 3 (A): N 124.076 124.076 125.184 -1.108 RESID 3 (A): HA 4.281 4.281 4.270 0.011 RESID 3 (A): CA 53.025 53.025 51.467 1.558 RESID 3 (A): CB 19.086 19.086 19.464 -0.378 RESID 3 (A): H 8.326 8.326 8.175 0.151 RESID 4 (D): N 118.673 118.673 121.750 -3.077 RESID 4 (D): HA 4.549 4.549 4.582 -0.033 RESID 4 (D): C 176.499 176.499 175.502 0.997 RESID 4 (D): CA 54.797 54.797 54.575 0.222 RESID 4 (D): CB 41.188 41.188 40.124 1.063 RESID 4 (D): H 8.049 8.049 8.515 -0.466 RESID 5 (R): N 120.383 120.383 123.148 -2.765 RESID 5 (R): HA 4.308 4.308 4.793 -0.485 RESID 5 (R): C 176.469 176.469 175.098 1.371 RESID 5 (R): CA 56.584 56.584 55.180 1.404 RESID 5 (R): CB 30.752 30.752 33.086 -2.334 RESID 5 (R): H 8.058 8.058 7.955 0.103 RESID 6 (V): N 120.669 120.669 122.169 -1.500 RESID 6 (V): HA 4.059 4.059 4.443 -0.384 RESID 6 (V): C 176.285 176.285 175.262 1.023 RESID 6 (V): CA 62.747 62.747 61.800 0.947 RESID 6 (V): CB 32.600 32.600 33.590 -0.990 RESID 6 (V): H 8.020 8.020 8.423 -0.403 RESID 7 (L): N 125.547 125.547 124.336 1.211 RESID 7 (L): HA 4.362 4.362 4.742 -0.380 RESID 7 (L): C 177.360 177.360 176.862 0.498 RESID 7 (L): CA 55.196 55.196 55.576 -0.380 RESID 7 (L): CB 42.304 42.304 42.337 -0.033 RESID 7 (L): H 8.235 8.235 8.352 -0.117 RESID 8 (R): N 121.734 121.734 119.439 2.295 RESID 8 (R): HA 4.345 4.345 4.456 -0.111 RESID 8 (R): C 177.802 177.802 175.370 2.432 RESID 8 (R): CA 56.374 56.374 55.375 0.999 RESID 8 (R): CB 30.841 30.841 32.457 -1.616 RESID 8 (R): H 8.280 8.280 7.888 0.392 RESID 9 (G): N 109.647 109.647 110.850 -1.203 RESID 9 (G): C 174.225 174.225 172.938 1.287 RESID 9 (G): CA 45.347 45.347 44.690 0.657 RESID 9 (G): H 8.354 8.354 8.446 -0.092 RESID 10 (S): N 115.620 115.620 114.950 0.670 RESID 10 (S): HA 4.475 4.475 4.790 -0.315 RESID 10 (S): C 174.691 174.691 175.125 -0.434 RESID 10 (S): CA 58.446 58.446 56.470 1.976 RESID 10 (S): CB 64.049 64.049 63.996 0.053 RESID 10 (S): H 8.185 8.185 8.272 -0.087 RESID 11 (R): N 122.715 122.715 124.342 -1.627 RESID 11 (R): HA 4.383 4.383 4.260 0.123 RESID 11 (R): C 176.278 176.278 176.787 -0.509 RESID 11 (R): CA 56.181 56.181 58.287 -2.106 RESID 11 (R): CB 30.590 30.590 30.271 0.319 RESID 11 (R): H 8.386 8.386 8.865 -0.479 RESID 12 (L): N 122.775 122.775 115.436 7.339 RESID 12 (L): HA 4.371 4.371 4.586 -0.215 RESID 12 (L): C 176.823 176.823 176.842 -0.019 RESID 12 (L): CA 55.429 55.429 54.572 0.857 RESID 12 (L): CB 42.347 42.347 41.432 0.915 RESID 12 (L): H 8.217 8.217 7.509 0.708 RESID 13 (G): N 109.772 109.772 107.261 2.511 RESID 13 (G): C 173.740 173.740 172.438 1.302 RESID 13 (G): CA 45.250 45.250 44.817 0.433 RESID 13 (G): H 8.338 8.338 7.615 0.723 RESID 14 (A): N 123.692 123.692 123.807 -0.115 RESID 14 (A): HA 4.376 4.376 4.508 -0.132 RESID 14 (A): C 177.684 177.684 174.511 3.173 RESID 14 (A): CA 52.454 52.454 50.928 1.526 RESID 14 (A): CB 19.439 19.439 22.469 -3.030 RESID 14 (A): H 8.047 8.047 7.589 0.458 RESID 15 (V): N 118.835 118.835 118.067 0.768 RESID 15 (V): HA 4.138 4.138 4.406 -0.268 RESID 15 (V): C 175.925 175.925 175.398 0.527 RESID 15 (V): CA 62.021 62.021 61.058 0.963 RESID 15 (V): CB 33.019 33.019 33.144 -0.125 RESID 15 (V): H 8.042 8.042 8.225 -0.183 RESID 16 (S): N 118.794 118.794 120.402 -1.608 RESID 16 (S): HA 4.475 4.475 4.499 -0.024 RESID 16 (S): C 174.069 174.069 173.139 0.930 RESID 16 (S): CA 57.828 57.828 58.139 -0.311 RESID 16 (S): CB 64.013 64.013 63.897 0.116 RESID 16 (S): H 8.219 8.219 8.156 0.063 RESID 17 (Y): N 122.260 122.260 119.900 2.360 RESID 17 (Y): HA 4.652 4.652 4.917 -0.265 RESID 17 (Y): H 8.199 8.199 8.624 -0.425 RESID 18 (E): N 121.782 121.782 125.711 -3.929 RESID 18 (E): HA 4.327 4.327 4.532 -0.205 RESID 18 (E): C 176.661 176.661 176.287 0.374 RESID 18 (E): CA 56.717 56.717 56.632 0.085 RESID 18 (E): CB 30.423 30.423 30.642 -0.219 RESID 18 (E): H 8.383 8.383 9.132 -0.749 RESID 19 (T): N 114.132 114.132 112.511 1.621 RESID 19 (T): HA 4.325 4.325 4.590 -0.265 RESID 19 (T): C 174.397 174.397 174.660 -0.263 RESID 19 (T): CA 62.085 62.085 61.246 0.839 RESID 19 (T): CB 69.671 69.671 69.226 0.445 RESID 19 (T): H 8.079 8.079 8.257 -0.178 RESID 20 (D): N 122.401 122.401 122.791 -0.390 RESID 20 (D): HA 4.628 4.628 4.460 0.168 RESID 20 (D): C 176.376 176.376 176.261 0.115 RESID 20 (D): CA 54.433 54.433 53.598 0.835 RESID 20 (D): CB 41.196 41.196 41.843 -0.647 RESID 20 (D): H 8.321 8.321 7.995 0.326 RESID 21 (R): N 121.010 121.010 123.574 -2.564 RESID 21 (R): HA 4.299 4.299 4.224 0.075 RESID 21 (R): C 176.202 176.202 175.810 0.392 RESID 21 (R): CA 56.330 56.330 56.178 0.152 RESID 21 (R): CB 30.620 30.620 30.295 0.325 RESID 21 (R): H 8.189 8.189 8.213 -0.024 RESID 22 (N): N 118.684 118.684 118.680 0.004 RESID 22 (N): HA 4.665 4.665 4.563 0.102 RESID 22 (N): CA 53.427 53.427 54.393 -0.966 RESID 22 (N): CB 38.740 38.740 38.989 -0.249 RESID 22 (N): H 8.373 8.373 8.576 -0.203 RESID 24 (D): N 120.787 120.787 120.920 -0.133 RESID 24 (D): HA 4.579 4.579 4.682 -0.103 RESID 24 (D): C 176.115 176.115 175.371 0.744 RESID 24 (D): CA 54.648 54.648 53.947 0.701 RESID 24 (D): CB 41.104 41.104 41.825 -0.721 RESID 24 (D): H 8.309 8.309 8.572 -0.263 RESID 25 (L): N 121.597 121.597 122.147 -0.550 RESID 25 (L): HA 4.347 4.347 4.523 -0.176 RESID 25 (L): C 176.751 176.751 176.165 0.586 RESID 25 (L): CA 54.849 54.849 54.577 0.272 RESID 25 (L): CB 42.389 42.389 44.241 -1.852 RESID 25 (L): H 8.070 8.070 8.257 -0.187 RESID 26 (A): N 125.667 125.667 123.485 2.182 RESID 26 (A): HA 4.580 4.580 4.162 0.418 RESID 26 (A): CA 50.520 50.520 51.562 -1.042 RESID 26 (A): CB 18.271 18.271 17.609 0.662 RESID 26 (A): H 8.084 8.084 8.446 -0.362 RESID 27 (P): HA 4.445 4.445 4.586 -0.141 RESID 27 (P): C 176.611 176.611 175.781 0.830 RESID 27 (P): CA 63.123 63.123 62.564 0.559 RESID 27 (P): CB 32.032 32.032 32.575 -0.543 RESID 28 (R): N 120.415 120.415 117.769 2.646 RESID 28 (R): HA 4.590 4.590 5.133 -0.543 RESID 28 (R): C 176.078 176.078 174.949 1.129 RESID 28 (R): CA 55.478 55.478 54.695 0.783 RESID 28 (R): CB 32.064 32.064 33.771 -1.707 RESID 28 (R): H 8.304 8.304 8.282 0.022 RESID 29 (Q): N 119.910 119.910 119.702 0.208 RESID 29 (Q): HA 4.607 4.607 4.660 -0.053 RESID 29 (Q): C 174.364 174.364 174.712 -0.348 RESID 29 (Q): CA 54.864 54.864 55.047 -0.183 RESID 29 (Q): CB 31.310 31.310 31.933 -0.623 RESID 29 (Q): H 8.740 8.740 9.008 -0.268 RESID 30 (I): N 122.866 122.866 124.954 -2.088 RESID 30 (I): HA 4.607 4.607 4.545 0.062 RESID 30 (I): C 175.085 175.085 176.142 -1.057 RESID 30 (I): CA 59.582 59.582 59.304 0.278 RESID 30 (I): CB 38.900 38.900 36.040 2.860 RESID 30 (I): H 8.423 8.423 8.733 -0.310 RESID 31 (A): N 131.578 131.578 132.399 -0.821 RESID 31 (A): HA 4.580 4.580 4.630 -0.050 RESID 31 (A): C 174.794 174.794 175.673 -0.879 RESID 31 (A): CA 50.483 50.483 50.843 -0.360 RESID 31 (A): CB 23.290 23.290 21.752 1.538 RESID 31 (A): H 8.805 8.805 8.802 0.003 RESID 32 (R): N 120.518 120.518 119.187 1.331 RESID 32 (R): HA 5.457 5.457 5.582 -0.125 RESID 32 (R): C 173.912 173.912 175.548 -1.636 RESID 32 (R): CA 54.364 54.364 54.761 -0.397 RESID 32 (R): CB 33.477 33.477 33.833 -0.356 RESID 32 (R): H 8.285 8.285 8.628 -0.343 RESID 33 (Y): N 120.036 120.036 118.970 1.066 RESID 33 (Y): HA 5.015 5.015 5.217 -0.202 RESID 33 (Y): H 8.908 8.908 9.411 -0.502 RESID 34 (R): N 121.138 121.138 123.567 -2.429 RESID 34 (R): HA 5.830 5.830 5.209 0.621 RESID 34 (R): CA 54.008 54.008 54.574 -0.566 RESID 34 (R): CB 34.196 34.196 33.517 0.679 RESID 34 (R): H 8.932 8.932 9.190 -0.258 RESID 35 (T): N 119.525 119.525 119.138 0.387 RESID 35 (T): HA 5.060 5.060 4.607 0.453 RESID 35 (T): CA 61.364 61.364 60.478 0.886 RESID 35 (T): CB 70.537 70.537 70.090 0.447 RESID 35 (T): H 9.579 9.579 8.959 0.620 RESID 36 (D): N 120.847 120.847 120.133 0.714 RESID 36 (D): HA 4.492 4.492 4.581 -0.089 RESID 36 (D): C 176.203 176.203 176.702 -0.499 RESID 36 (D): CA 57.693 57.693 56.319 1.373 RESID 36 (D): CB 40.824 40.824 40.701 0.123 RESID 36 (D): H 9.591 9.591 8.957 0.634 RESID 37 (N): N 114.763 114.763 117.324 -2.561 RESID 37 (N): HA 4.717 4.717 4.753 -0.036 RESID 37 (N): C 176.169 176.169 176.175 -0.006 RESID 37 (N): CA 52.621 52.621 52.870 -0.249 RESID 37 (N): CB 37.567 37.567 38.535 -0.968 RESID 37 (N): H 7.840 7.840 7.773 0.067 RESID 38 (G): N 108.761 108.761 108.596 0.165 RESID 38 (G): C 174.400 174.400 174.227 0.173 RESID 38 (G): CA 45.100 45.100 45.303 -0.203 RESID 38 (G): H 8.529 8.529 7.914 0.615 RESID 39 (E): N 120.688 120.688 121.715 -1.027 RESID 39 (E): HA 4.123 4.123 4.190 -0.067 RESID 39 (E): C 174.240 174.240 175.967 -1.727 RESID 39 (E): CA 57.736 57.736 56.407 1.329 RESID 39 (E): CB 31.146 31.146 29.930 1.216 RESID 39 (E): H 7.169 7.169 7.973 -0.804 RESID 40 (E): N 118.428 118.428 124.556 -6.128 RESID 40 (E): HA 5.611 5.611 5.361 0.250 RESID 40 (E): C 175.971 175.971 175.606 0.365 RESID 40 (E): CA 54.260 54.260 55.442 -1.182 RESID 40 (E): CB 33.358 33.358 31.870 1.488 RESID 40 (E): H 7.904 7.904 8.613 -0.709 RESID 41 (F): N 119.780 119.780 123.539 -3.759 RESID 41 (F): HA 4.748 4.748 4.879 -0.131 RESID 41 (F): H 9.195 9.195 9.179 0.016 RESID 42 (E): N 121.875 121.875 120.178 1.697 RESID 42 (E): HA 5.099 5.099 5.215 -0.116 RESID 42 (E): C 176.519 176.519 175.845 0.674 RESID 42 (E): CA 55.311 55.311 55.509 -0.198 RESID 42 (E): CB 31.526 31.526 31.050 0.476 RESID 42 (E): H 8.750 8.750 8.689 0.061 RESID 43 (V): N 127.451 127.451 124.823 2.628 RESID 43 (V): HA 4.471 4.471 4.523 -0.052 RESID 43 (V): CA 59.164 59.164 58.353 0.811 RESID 43 (V): CB 36.059 36.059 33.381 2.678 RESID 43 (V): H 9.404 9.404 9.094 0.310 RESID 44 (P): HA 5.188 5.188 4.713 0.475 RESID 44 (P): C 176.234 176.234 175.702 0.532 RESID 44 (P): CA 61.310 61.310 62.389 -1.079 RESID 44 (P): CB 32.386 32.386 31.808 0.578 RESID 45 (F): N 119.984 119.984 124.245 -4.261 RESID 45 (F): HA 4.597 4.597 4.610 -0.013 RESID 45 (F): H 8.904 8.904 9.136 -0.232 RESID 46 (A): N 123.127 123.127 126.109 -2.982 RESID 46 (A): HA 4.457 4.457 4.515 -0.058 RESID 46 (A): C 178.306 178.306 178.303 0.003 RESID 46 (A): CA 52.310 52.310 51.044 1.266 RESID 46 (A): CB 19.768 19.768 20.302 -0.534 RESID 46 (A): H 8.698 8.698 8.409 0.289 RESID 47 (D): N 119.553 119.553 120.453 -0.900 RESID 47 (D): HA 4.317 4.317 4.373 -0.056 RESID 47 (D): C 175.925 175.925 177.091 -1.166 RESID 47 (D): CA 56.533 56.533 56.650 -0.117 RESID 47 (D): CB 40.999 40.999 41.031 -0.032 RESID 47 (D): H 8.581 8.581 8.598 -0.017 RESID 48 (D): N 115.591 115.591 118.262 -2.671 RESID 48 (D): HA 4.559 4.559 4.603 -0.044 RESID 48 (D): C 175.786 175.786 175.726 0.060 RESID 48 (D): CA 53.108 53.108 54.498 -1.390 RESID 48 (D): CB 40.032 40.032 41.229 -1.197 RESID 48 (D): H 8.267 8.267 8.539 -0.272 RESID 49 (A): N 122.557 122.557 121.188 1.369 RESID 49 (A): HA 4.372 4.372 4.654 -0.282 RESID 49 (A): C 177.382 177.382 175.193 2.189 RESID 49 (A): CA 52.025 52.025 51.422 0.603 RESID 49 (A): CB 20.826 20.826 21.868 -1.042 RESID 49 (A): H 7.406 7.406 7.588 -0.182 RESID 50 (E): N 120.785 120.785 118.844 1.941 RESID 50 (E): HA 4.223 4.223 4.358 -0.135 RESID 50 (E): C 175.524 175.524 175.150 0.374 RESID 50 (E): CA 55.425 55.425 54.282 1.143 RESID 50 (E): CB 30.153 30.153 32.125 -1.972 RESID 50 (E): H 8.220 8.220 8.350 -0.130 RESID 51 (I): N 127.057 127.057 124.130 2.927 RESID 51 (I): HA 3.512 3.512 3.241 0.271 RESID 51 (I): CA 57.945 57.945 58.486 -0.541 RESID 51 (I): CB 37.480 37.480 35.733 1.747 RESID 51 (I): H 8.182 8.182 8.198 -0.016 RESID 52 (P): HA 4.714 4.714 4.566 0.148 RESID 52 (P): C 177.921 177.921 178.581 -0.660 RESID 52 (P): CA 62.258 62.258 62.561 -0.303 RESID 52 (P): CB 32.985 32.985 32.826 0.159 RESID 53 (G): N 107.334 107.334 108.143 -0.809 RESID 53 (G): C 174.372 174.372 174.249 0.123 RESID 53 (G): CA 46.713 46.713 47.122 -0.409 RESID 53 (G): H 8.894 8.894 8.932 -0.038 RESID 54 (T): N 110.577 110.577 108.972 1.605 RESID 54 (T): HA 5.668 5.668 5.067 0.601 RESID 54 (T): C 172.778 172.778 173.092 -0.314 RESID 54 (T): CA 59.297 59.297 60.713 -1.416 RESID 54 (T): CB 72.778 72.778 72.127 0.651 RESID 54 (T): H 7.669 7.669 7.637 0.032 RESID 55 (W): N 120.997 120.997 122.260 -1.263 RESID 55 (W): HA 4.450 4.450 4.823 -0.373 RESID 55 (W): C 174.283 174.283 173.548 0.735 RESID 55 (W): CA 56.208 56.208 56.874 -0.666 RESID 55 (W): CB 31.498 31.498 32.340 -0.842 RESID 55 (W): H 8.175 8.175 9.053 -0.878 RESID 56 (L): N 130.472 130.472 125.710 4.762 RESID 56 (L): HA 4.187 4.187 4.074 0.113 RESID 56 (L): C 175.164 175.164 176.472 -1.308 RESID 56 (L): CA 54.689 54.689 55.481 -0.792 RESID 56 (L): CB 39.940 39.940 42.187 -2.247 RESID 56 (L): H 7.372 7.372 7.682 -0.310 RESID 57 (C): N 125.569 125.569 125.294 0.275 RESID 57 (C): HA 4.304 4.304 4.588 -0.284 RESID 57 (C): CA 59.968 59.968 57.574 2.394 RESID 57 (C): CB 29.133 29.133 30.367 -1.234 RESID 57 (C): H 8.121 8.121 8.814 -0.693 RESID 58 (R): HA 3.998 3.998 3.840 0.158 RESID 58 (R): C 175.571 175.571 176.446 -0.875 RESID 58 (R): CA 58.250 58.250 58.580 -0.330 RESID 58 (R): CB 29.992 29.992 29.686 0.306 RESID 59 (N): N 114.999 114.999 116.342 -1.343 RESID 59 (N): HA 4.624 4.624 4.503 0.121 RESID 59 (N): C 175.929 175.929 176.212 -0.283 RESID 59 (N): CA 52.391 52.391 53.386 -0.995 RESID 59 (N): CB 37.672 37.672 38.424 -0.752 RESID 59 (N): H 6.928 6.928 6.923 0.005 RESID 60 (G): N 107.329 107.329 106.201 1.128 RESID 60 (G): C 173.345 173.345 173.489 -0.144 RESID 60 (G): CA 45.277 45.277 45.118 0.159 RESID 60 (G): H 8.230 8.230 7.847 0.383 RESID 61 (M): N 118.228 118.228 119.271 -1.043 RESID 61 (M): HA 4.548 4.548 4.688 -0.140 RESID 61 (M): C 174.356 174.356 174.688 -0.332 RESID 61 (M): CA 54.209 54.209 52.962 1.247 RESID 61 (M): CB 35.036 35.036 35.304 -0.268 RESID 61 (M): H 7.399 7.399 7.496 -0.097 RESID 62 (E): N 121.898 121.898 123.697 -1.799 RESID 62 (E): HA 4.511 4.511 4.181 0.330 RESID 62 (E): CA 56.573 56.573 56.737 -0.164 RESID 62 (E): CB 30.516 30.516 29.729 0.787 RESID 62 (E): H 8.736 8.736 8.791 -0.055 RESID 63 (G): N 116.874 116.874 114.439 2.435 RESID 63 (G): C 172.166 172.166 173.588 -1.422 RESID 63 (G): CA 44.281 44.281 44.541 -0.260 RESID 63 (G): H 9.780 9.780 8.772 1.008 RESID 64 (T): N 116.937 116.937 119.523 -2.586 RESID 64 (T): HA 5.059 5.059 4.824 0.235 RESID 64 (T): C 174.688 174.688 174.154 0.534 RESID 64 (T): CA 61.917 61.917 62.218 -0.301 RESID 64 (T): CB 70.939 70.939 71.355 -0.416 RESID 64 (T): H 8.816 8.816 8.875 -0.059 RESID 65 (L): N 129.791 129.791 131.028 -1.237 RESID 65 (L): HA 3.785 3.785 4.019 -0.234 RESID 65 (L): C 176.585 176.585 176.068 0.517 RESID 65 (L): CA 56.115 56.115 55.378 0.737 RESID 65 (L): CB 43.242 43.242 42.151 1.091 RESID 65 (L): H 8.185 8.185 8.554 -0.369 RESID 66 (I): N 127.678 127.678 123.443 4.235 RESID 66 (I): HA 4.128 4.128 4.591 -0.463 RESID 66 (I): C 175.698 175.698 175.056 0.642 RESID 66 (I): CA 60.945 60.945 58.654 2.291 RESID 66 (I): CB 38.591 38.591 40.453 -1.862 RESID 66 (I): H 8.712 8.712 8.075 0.637 RESID 67 (E): N 126.146 126.146 123.513 2.633 RESID 67 (E): HA 4.309 4.309 4.342 -0.033 RESID 67 (E): C 176.557 176.557 177.074 -0.517 RESID 67 (E): CA 56.551 56.551 56.661 -0.110 RESID 67 (E): CB 31.051 31.051 30.423 0.628 RESID 67 (E): H 8.389 8.389 8.515 -0.126 RESID 68 (G): N 109.660 109.660 109.979 -0.319 RESID 68 (G): C 173.461 173.461 173.654 -0.193 RESID 68 (G): CA 45.184 45.184 45.051 0.133 RESID 68 (G): H 8.336 8.336 8.588 -0.252 RESID 69 (D): N 120.238 120.238 117.303 2.935 RESID 69 (D): HA 4.626 4.626 4.382 0.244 RESID 69 (D): C 175.943 175.943 174.881 1.062 RESID 69 (D): CA 54.172 54.172 54.570 -0.398 RESID 69 (D): CB 41.340 41.340 41.257 0.083 RESID 69 (D): H 8.230 8.230 7.811 0.419 RESID 70 (L): N 123.251 123.251 124.094 -0.843 RESID 70 (L): HA 4.617 4.617 4.762 -0.145 RESID 70 (L): CA 52.960 52.960 52.960 -0.000 RESID 70 (L): CB 42.082 42.082 43.847 -1.765 RESID 70 (L): H 8.119 8.119 8.048 0.071 RESID 71 (P): C 176.637 176.637 176.222 0.415 RESID 71 (P): CA 62.920 62.920 62.282 0.638 RESID 71 (P): CB 32.045 32.045 30.212 1.833 RESID 72 (E): N 121.854 121.854 118.934 2.920 RESID 72 (E): HA 4.536 4.536 4.051 0.485 RESID 72 (E): CA 54.700 54.700 56.250 -1.550 RESID 72 (E): CB 29.932 29.932 27.878 2.054 RESID 72 (E): H 8.292 8.292 7.903 0.389 RESID 73 (P): HA 4.432 4.432 4.126 0.306 RESID 73 (P): C 177.042 177.042 176.116 0.926 RESID 73 (P): CA 63.552 63.552 64.028 -0.477 RESID 73 (P): CB 32.034 32.034 31.547 0.487 RESID 74 (K): N 120.562 120.562 123.924 -3.362 RESID 74 (K): HA 4.284 4.284 4.557 -0.273 RESID 74 (K): C 176.581 176.581 175.185 1.396 RESID 74 (K): CA 56.258 56.258 54.892 1.366 RESID 74 (K): CB 32.876 32.876 33.973 -1.097 RESID 74 (K): H 8.336 8.336 8.309 0.027 RESID 75 (K): N 122.512 122.512 121.833 0.679 RESID 75 (K): HA 4.358 4.358 4.261 0.097 RESID 75 (K): CA 56.163 56.163 56.578 -0.415 RESID 75 (K): CB 33.111 33.111 32.861 0.250 RESID 75 (K): H 8.208 8.208 8.364 -0.156 RESID 76 (V): N 121.638 121.638 123.905 -2.267 RESID 76 (V): HA 4.116 4.116 4.073 0.043 RESID 76 (V): C 175.802 175.802 175.400 0.402 RESID 76 (V): CA 62.002 62.002 62.890 -0.888 RESID 76 (V): CB 33.053 33.053 32.229 0.824 RESID 76 (V): H 8.076 8.076 8.319 -0.243 RESID 77 (K): N 127.091 127.091 129.646 -2.555 RESID 77 (K): HA 4.639 4.639 4.659 -0.020 RESID 77 (K): CA 53.971 53.971 53.240 0.731 RESID 77 (K): CB 32.666 32.666 34.282 -1.617 RESID 77 (K): H 8.383 8.383 8.364 0.019 RESID 79 (P): C 176.060 176.060 176.854 -0.794 RESID 79 (P): CA 63.267 63.267 62.716 0.551 RESID 79 (P): CB 31.907 31.907 32.541 -0.634 N HA C CA CB H RESID 3 (A): -1.108 0.011 ----- 1.558 -0.378 0.151 RESID 4 (D): -3.077 -0.033 0.997 0.222 1.063 -0.466 RESID 5 (R): -2.765 -0.485 1.371 1.404 -2.334 0.103 RESID 6 (V): -1.500 -0.384 1.023 0.947 -0.990 -0.403 RESID 7 (L): 1.211 -0.380 0.498 -0.380 -0.033 -0.117 RESID 8 (R): 2.295 -0.111 2.432 0.999 -1.616 0.392 RESID 9 (G): -1.203 ----- 1.287 0.657 ----- -0.092 RESID 10 (S): 0.670 -0.315 -0.434 1.976 0.053 -0.087 RESID 11 (R): -1.627 0.123 -0.509 -2.106 0.319 -0.479 RESID 12 (L): 7.339 -0.215 -0.019 0.857 0.915 0.708 RESID 13 (G): 2.511 ----- 1.302 0.433 ----- 0.723 RESID 14 (A): -0.115 -0.132 3.173 1.526 -3.030 0.458 RESID 15 (V): 0.768 -0.268 0.527 0.963 -0.125 -0.183 RESID 16 (S): -1.608 -0.024 0.930 -0.311 0.116 0.063 RESID 17 (Y): 2.360 -0.265 ----- ----- ----- -0.425 RESID 18 (E): -3.929 -0.205 0.374 0.085 -0.219 -0.749 RESID 19 (T): 1.621 -0.265 -0.263 0.839 0.445 -0.178 RESID 20 (D): -0.390 0.168 0.115 0.835 -0.647 0.326 RESID 21 (R): -2.564 0.075 0.392 0.152 0.325 -0.024 RESID 22 (N): 0.004 0.102 ----- -0.966 -0.249 -0.203 RESID 24 (D): -0.133 -0.103 0.744 0.701 -0.721 -0.263 RESID 25 (L): -0.550 -0.176 0.586 0.272 -1.852 -0.187 RESID 26 (A): 2.182 0.418 ----- -1.042 0.662 -0.362 RESID 27 (P): ----- -0.141 0.830 0.559 -0.543 ----- RESID 28 (R): 2.646 -0.543 1.129 0.783 -1.707 0.022 RESID 29 (Q): 0.208 -0.053 -0.348 -0.183 -0.623 -0.268 RESID 30 (I): -2.088 0.062 -1.057 0.278 2.860 -0.310 RESID 31 (A): -0.821 -0.050 -0.879 -0.360 1.538 0.003 RESID 32 (R): 1.331 -0.125 -1.636 -0.397 -0.356 -0.343 RESID 33 (Y): 1.066 -0.202 ----- ----- ----- -0.502 RESID 34 (R): -2.429 0.621 ----- -0.566 0.679 -0.258 RESID 35 (T): 0.387 0.453 ----- 0.886 0.447 0.620 RESID 36 (D): 0.714 -0.089 -0.499 1.373 0.123 0.634 RESID 37 (N): -2.561 -0.036 -0.006 -0.249 -0.968 0.067 RESID 38 (G): 0.165 ----- 0.173 -0.203 ----- 0.615 RESID 39 (E): -1.027 -0.067 -1.727 1.329 1.216 -0.804 RESID 40 (E): -6.128 0.250 0.365 -1.182 1.488 -0.709 RESID 41 (F): -3.759 -0.131 ----- ----- ----- 0.016 RESID 42 (E): 1.697 -0.116 0.674 -0.198 0.476 0.061 RESID 43 (V): 2.628 -0.052 ----- 0.811 2.678 0.310 RESID 44 (P): ----- 0.475 0.532 -1.079 0.578 ----- RESID 45 (F): -4.261 -0.013 ----- ----- ----- -0.232 RESID 46 (A): -2.982 -0.058 0.003 1.266 -0.534 0.289 RESID 47 (D): -0.900 -0.056 -1.166 -0.117 -0.032 -0.017 RESID 48 (D): -2.671 -0.044 0.060 -1.390 -1.197 -0.272 RESID 49 (A): 1.369 -0.282 2.189 0.603 -1.042 -0.182 RESID 50 (E): 1.941 -0.135 0.374 1.143 -1.972 -0.130 RESID 51 (I): 2.927 0.271 ----- -0.541 1.747 -0.016 RESID 52 (P): ----- 0.148 -0.660 -0.303 0.159 ----- RESID 53 (G): -0.809 ----- 0.123 -0.409 ----- -0.038 RESID 54 (T): 1.605 0.601 -0.314 -1.416 0.651 0.032 RESID 55 (W): -1.263 -0.373 0.735 -0.666 -0.842 -0.878 RESID 56 (L): 4.762 0.113 -1.308 -0.792 -2.247 -0.310 RESID 57 (C): 0.275 -0.284 ----- 2.394 -1.234 -0.693 RESID 58 (R): ----- 0.158 -0.875 -0.330 0.306 ----- RESID 59 (N): -1.343 0.121 -0.283 -0.995 -0.752 0.005 RESID 60 (G): 1.128 ----- -0.144 0.159 ----- 0.383 RESID 61 (M): -1.043 -0.140 -0.332 1.247 -0.268 -0.097 RESID 62 (E): -1.799 0.330 ----- -0.164 0.787 -0.055 RESID 63 (G): 2.435 ----- -1.422 -0.260 ----- 1.008 RESID 64 (T): -2.586 0.235 0.534 -0.301 -0.416 -0.059 RESID 65 (L): -1.237 -0.234 0.517 0.737 1.091 -0.369 RESID 66 (I): 4.235 -0.463 0.642 2.291 -1.862 0.637 RESID 67 (E): 2.633 -0.033 -0.517 -0.110 0.628 -0.126 RESID 68 (G): -0.319 ----- -0.193 0.133 ----- -0.252 RESID 69 (D): 2.935 0.244 1.062 -0.398 0.083 0.419 RESID 70 (L): -0.843 -0.145 ----- -0.000 -1.765 0.071 RESID 71 (P): ----- ----- 0.415 0.638 1.833 ----- RESID 72 (E): 2.920 0.485 ----- -1.550 2.054 0.389 RESID 73 (P): ----- 0.306 0.926 -0.477 0.487 ----- RESID 74 (K): -3.362 -0.273 1.396 1.366 -1.097 0.027 RESID 75 (K): 0.679 0.097 ----- -0.415 0.250 -0.156 RESID 76 (V): -2.267 0.043 0.402 -0.888 0.824 -0.243 RESID 77 (K): -2.555 -0.020 ----- 0.731 -1.617 0.019 RESID 79 (P): ----- ----- -0.794 0.551 -0.634 ----- DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 68 Average Difference: 0.117 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 66 Average Difference: 0.024 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 59 Average Difference: -0.236 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 72 Average Difference: -0.196 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 64 Average Difference: 0.110 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 68 Average Difference: 0.044 +/- 0.386 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.080 1.260 RESID 2 (M): CA 56.327 56.327 55.036 1.291 RESID 3 (A): N 124.076 124.076 123.695 0.381 RESID 3 (A): HA 4.281 4.281 4.415 -0.134 RESID 3 (A): CA 53.025 53.025 52.337 0.688 RESID 3 (A): CB 19.086 19.086 18.838 0.248 RESID 3 (A): H 8.326 8.326 7.913 0.413 RESID 4 (D): N 118.673 118.673 119.377 -0.704 RESID 4 (D): HA 4.549 4.549 4.490 0.059 RESID 4 (D): C 176.499 176.499 175.900 0.599 RESID 4 (D): CA 54.797 54.797 55.386 -0.589 RESID 4 (D): CB 41.188 41.188 41.915 -0.727 RESID 4 (D): H 8.049 8.049 7.990 0.059 RESID 5 (R): N 120.383 120.383 120.457 -0.074 RESID 5 (R): HA 4.308 4.308 4.387 -0.079 RESID 5 (R): C 176.469 176.469 175.285 1.184 RESID 5 (R): CA 56.584 56.584 54.970 1.614 RESID 5 (R): CB 30.752 30.752 30.053 0.699 RESID 5 (R): H 8.058 8.058 8.514 -0.456 RESID 6 (V): N 120.669 120.669 117.204 3.465 RESID 6 (V): HA 4.059 4.059 3.744 0.315 RESID 6 (V): C 176.285 176.285 174.060 2.225 RESID 6 (V): CA 62.747 62.747 62.776 -0.029 RESID 6 (V): CB 32.600 32.600 30.309 2.291 RESID 6 (V): H 8.020 8.020 8.037 -0.017 RESID 7 (L): N 125.547 125.547 119.603 5.944 RESID 7 (L): HA 4.362 4.362 4.477 -0.115 RESID 7 (L): C 177.360 177.360 177.413 -0.053 RESID 7 (L): CA 55.196 55.196 54.239 0.957 RESID 7 (L): CB 42.304 42.304 42.428 -0.124 RESID 7 (L): H 8.235 8.235 7.687 0.548 RESID 8 (R): N 121.734 121.734 123.182 -1.448 RESID 8 (R): HA 4.345 4.345 4.380 -0.035 RESID 8 (R): C 177.802 177.802 176.692 1.110 RESID 8 (R): CA 56.374 56.374 55.760 0.614 RESID 8 (R): CB 30.841 30.841 31.440 -0.599 RESID 8 (R): H 8.280 8.280 8.649 -0.369 RESID 9 (G): N 109.647 109.647 112.130 -2.483 RESID 9 (G): C 174.225 174.225 174.245 -0.020 RESID 9 (G): CA 45.347 45.347 44.634 0.713 RESID 9 (G): H 8.354 8.354 8.651 -0.297 RESID 10 (S): N 115.620 115.620 118.262 -2.642 RESID 10 (S): HA 4.475 4.475 4.239 0.236 RESID 10 (S): C 174.691 174.691 174.818 -0.127 RESID 10 (S): CA 58.446 58.446 59.689 -1.243 RESID 10 (S): CB 64.049 64.049 63.176 0.873 RESID 10 (S): H 8.185 8.185 8.501 -0.316 RESID 11 (R): N 122.715 122.715 125.194 -2.479 RESID 11 (R): HA 4.383 4.383 4.666 -0.283 RESID 11 (R): C 176.278 176.278 174.558 1.720 RESID 11 (R): CA 56.181 56.181 55.230 0.951 RESID 11 (R): CB 30.590 30.590 31.016 -0.426 RESID 11 (R): H 8.386 8.386 8.552 -0.166 RESID 12 (L): N 122.775 122.775 120.655 2.120 RESID 12 (L): HA 4.371 4.371 4.102 0.269 RESID 12 (L): C 176.823 176.823 177.035 -0.212 RESID 12 (L): CA 55.429 55.429 54.597 0.832 RESID 12 (L): CB 42.347 42.347 41.930 0.417 RESID 12 (L): H 8.217 8.217 8.324 -0.107 RESID 13 (G): N 109.772 109.772 108.238 1.534 RESID 13 (G): C 173.740 173.740 174.035 -0.295 RESID 13 (G): CA 45.250 45.250 44.681 0.569 RESID 13 (G): H 8.338 8.338 8.227 0.111 RESID 14 (A): N 123.692 123.692 120.992 2.700 RESID 14 (A): HA 4.376 4.376 4.085 0.291 RESID 14 (A): C 177.684 177.684 176.897 0.787 RESID 14 (A): CA 52.454 52.454 52.321 0.133 RESID 14 (A): CB 19.439 19.439 17.944 1.495 RESID 14 (A): H 8.047 8.047 8.075 -0.028 RESID 15 (V): N 118.835 118.835 118.247 0.588 RESID 15 (V): HA 4.138 4.138 3.862 0.276 RESID 15 (V): C 175.925 175.925 177.717 -1.792 RESID 15 (V): CA 62.021 62.021 61.980 0.041 RESID 15 (V): CB 33.019 33.019 32.777 0.242 RESID 15 (V): H 8.042 8.042 7.648 0.394 RESID 16 (S): N 118.794 118.794 123.280 -4.486 RESID 16 (S): HA 4.475 4.475 4.366 0.109 RESID 16 (S): C 174.069 174.069 174.147 -0.078 RESID 16 (S): CA 57.828 57.828 59.943 -2.115 RESID 16 (S): CB 64.013 64.013 63.022 0.991 RESID 16 (S): H 8.219 8.219 8.700 -0.481 RESID 17 (Y): N 122.260 122.260 116.862 5.398 RESID 17 (Y): HA 4.652 4.652 4.763 -0.111 RESID 17 (Y): H 8.199 8.199 6.697 1.502 RESID 18 (E): N 121.782 121.782 118.233 3.549 RESID 18 (E): HA 4.327 4.327 3.912 0.415 RESID 18 (E): C 176.661 176.661 175.106 1.555 RESID 18 (E): CA 56.717 56.717 57.508 -0.791 RESID 18 (E): CB 30.423 30.423 28.526 1.897 RESID 18 (E): H 8.383 8.383 8.115 0.268 RESID 19 (T): N 114.132 114.132 109.344 4.788 RESID 19 (T): HA 4.325 4.325 4.669 -0.344 RESID 19 (T): C 174.397 174.397 173.788 0.609 RESID 19 (T): CA 62.085 62.085 60.543 1.542 RESID 19 (T): CB 69.671 69.671 71.139 -1.469 RESID 19 (T): H 8.079 8.079 7.364 0.715 RESID 20 (D): N 122.401 122.401 121.337 1.064 RESID 20 (D): HA 4.628 4.628 4.907 -0.280 RESID 20 (D): C 176.376 176.376 177.009 -0.633 RESID 20 (D): CA 54.433 54.433 53.101 1.332 RESID 20 (D): CB 41.196 41.196 43.517 -2.321 RESID 20 (D): H 8.321 8.321 8.517 -0.196 RESID 21 (R): N 121.010 121.010 123.017 -2.007 RESID 21 (R): HA 4.299 4.299 3.896 0.403 RESID 21 (R): C 176.202 176.202 175.121 1.081 RESID 21 (R): CA 56.330 56.330 57.790 -1.460 RESID 21 (R): CB 30.620 30.620 27.978 2.642 RESID 21 (R): H 8.189 8.189 8.962 -0.773 RESID 22 (N): N 118.684 118.684 114.987 3.697 RESID 22 (N): HA 4.665 4.665 4.245 0.420 RESID 22 (N): CA 53.427 53.427 54.517 -1.090 RESID 22 (N): CB 38.740 38.740 37.487 1.253 RESID 22 (N): H 8.373 8.373 8.768 -0.395 RESID 24 (D): N 120.787 120.787 116.961 3.826 RESID 24 (D): HA 4.579 4.579 4.271 0.308 RESID 24 (D): C 176.115 176.115 175.068 1.047 RESID 24 (D): CA 54.648 54.648 55.820 -1.172 RESID 24 (D): CB 41.104 41.104 40.946 0.158 RESID 24 (D): H 8.309 8.309 8.359 -0.050 RESID 25 (L): N 121.597 121.597 121.288 0.309 RESID 25 (L): HA 4.347 4.347 4.490 -0.143 RESID 25 (L): C 176.751 176.751 176.926 -0.175 RESID 25 (L): CA 54.849 54.849 54.266 0.583 RESID 25 (L): CB 42.389 42.389 42.589 -0.200 RESID 25 (L): H 8.070 8.070 8.321 -0.251 RESID 26 (A): N 125.667 125.667 122.277 3.390 RESID 26 (A): HA 4.580 4.580 4.161 0.419 RESID 26 (A): CA 50.520 50.520 51.877 -1.357 RESID 26 (A): CB 18.271 18.271 17.623 0.648 RESID 26 (A): H 8.084 8.084 8.527 -0.443 RESID 27 (P): HA 4.445 4.445 4.495 -0.050 RESID 27 (P): C 176.611 176.611 175.191 1.420 RESID 27 (P): CA 63.123 63.123 63.094 0.029 RESID 27 (P): CB 32.032 32.032 29.986 2.046 RESID 28 (R): N 120.415 120.415 119.362 1.053 RESID 28 (R): HA 4.590 4.590 5.167 -0.577 RESID 28 (R): C 176.078 176.078 175.295 0.783 RESID 28 (R): CA 55.478 55.478 54.310 1.168 RESID 28 (R): CB 32.064 32.064 33.884 -1.820 RESID 28 (R): H 8.304 8.304 8.071 0.233 RESID 29 (Q): N 119.910 119.910 119.780 0.130 RESID 29 (Q): HA 4.607 4.607 4.650 -0.043 RESID 29 (Q): C 174.364 174.364 174.837 -0.473 RESID 29 (Q): CA 54.864 54.864 55.084 -0.220 RESID 29 (Q): CB 31.310 31.310 31.393 -0.083 RESID 29 (Q): H 8.740 8.740 9.067 -0.327 RESID 30 (I): N 122.866 122.866 125.786 -2.920 RESID 30 (I): HA 4.607 4.607 4.427 0.180 RESID 30 (I): C 175.085 175.085 176.250 -1.165 RESID 30 (I): CA 59.582 59.582 60.917 -1.335 RESID 30 (I): CB 38.900 38.900 36.996 1.903 RESID 30 (I): H 8.423 8.423 8.703 -0.280 RESID 31 (A): N 131.578 131.578 131.701 -0.123 RESID 31 (A): HA 4.580 4.580 4.642 -0.062 RESID 31 (A): C 174.794 174.794 175.567 -0.773 RESID 31 (A): CA 50.483 50.483 50.707 -0.224 RESID 31 (A): CB 23.290 23.290 21.791 1.499 RESID 31 (A): H 8.805 8.805 8.868 -0.063 RESID 32 (R): N 120.518 120.518 119.322 1.196 RESID 32 (R): HA 5.457 5.457 5.528 -0.071 RESID 32 (R): C 173.912 173.912 175.408 -1.496 RESID 32 (R): CA 54.364 54.364 54.619 -0.255 RESID 32 (R): CB 33.477 33.477 33.832 -0.355 RESID 32 (R): H 8.285 8.285 8.551 -0.266 RESID 33 (Y): N 120.036 120.036 119.467 0.569 RESID 33 (Y): HA 5.015 5.015 5.245 -0.230 RESID 33 (Y): H 8.908 8.908 9.429 -0.521 RESID 34 (R): N 121.138 121.138 124.007 -2.869 RESID 34 (R): HA 5.830 5.830 5.217 0.613 RESID 34 (R): CA 54.008 54.008 54.616 -0.608 RESID 34 (R): CB 34.196 34.196 33.225 0.971 RESID 34 (R): H 8.932 8.932 9.208 -0.276 RESID 35 (T): N 119.525 119.525 118.856 0.669 RESID 35 (T): HA 5.060 5.060 4.600 0.460 RESID 35 (T): CA 61.364 61.364 60.555 0.809 RESID 35 (T): CB 70.537 70.537 70.205 0.332 RESID 35 (T): H 9.579 9.579 8.965 0.614 RESID 36 (D): N 120.847 120.847 119.817 1.030 RESID 36 (D): HA 4.492 4.492 4.586 -0.094 RESID 36 (D): C 176.203 176.203 176.840 -0.637 RESID 36 (D): CA 57.693 57.693 56.215 1.478 RESID 36 (D): CB 40.824 40.824 40.623 0.201 RESID 36 (D): H 9.591 9.591 8.968 0.623 RESID 37 (N): N 114.763 114.763 117.340 -2.577 RESID 37 (N): HA 4.717 4.717 4.749 -0.032 RESID 37 (N): C 176.169 176.169 176.203 -0.034 RESID 37 (N): CA 52.621 52.621 52.888 -0.267 RESID 37 (N): CB 37.567 37.567 38.544 -0.977 RESID 37 (N): H 7.840 7.840 7.784 0.056 RESID 38 (G): N 108.761 108.761 108.542 0.219 RESID 38 (G): C 174.400 174.400 174.237 0.163 RESID 38 (G): CA 45.100 45.100 45.261 -0.161 RESID 38 (G): H 8.529 8.529 7.890 0.639 RESID 39 (E): N 120.688 120.688 121.911 -1.223 RESID 39 (E): HA 4.123 4.123 4.185 -0.062 RESID 39 (E): C 174.240 174.240 175.930 -1.690 RESID 39 (E): CA 57.736 57.736 56.434 1.302 RESID 39 (E): CB 31.146 31.146 29.911 1.235 RESID 39 (E): H 7.169 7.169 7.955 -0.786 RESID 40 (E): N 118.428 118.428 124.400 -5.972 RESID 40 (E): HA 5.611 5.611 5.315 0.296 RESID 40 (E): C 175.971 175.971 175.449 0.522 RESID 40 (E): CA 54.260 54.260 55.454 -1.194 RESID 40 (E): CB 33.358 33.358 31.771 1.587 RESID 40 (E): H 7.904 7.904 8.532 -0.628 RESID 41 (F): N 119.780 119.780 122.536 -2.756 RESID 41 (F): HA 4.748 4.748 4.883 -0.135 RESID 41 (F): H 9.195 9.195 9.137 0.058 RESID 42 (E): N 121.875 121.875 120.353 1.522 RESID 42 (E): HA 5.099 5.099 5.215 -0.116 RESID 42 (E): C 176.519 176.519 175.864 0.655 RESID 42 (E): CA 55.311 55.311 55.522 -0.211 RESID 42 (E): CB 31.526 31.526 31.067 0.459 RESID 42 (E): H 8.750 8.750 8.694 0.056 RESID 43 (V): N 127.451 127.451 124.821 2.630 RESID 43 (V): HA 4.471 4.471 4.532 -0.061 RESID 43 (V): CA 59.164 59.164 58.357 0.807 RESID 43 (V): CB 36.059 36.059 33.528 2.531 RESID 43 (V): H 9.404 9.404 9.203 0.201 RESID 44 (P): HA 5.188 5.188 4.804 0.384 RESID 44 (P): C 176.234 176.234 175.827 0.407 RESID 44 (P): CA 61.310 61.310 62.057 -0.747 RESID 44 (P): CB 32.386 32.386 31.247 1.139 RESID 45 (F): N 119.984 119.984 124.872 -4.888 RESID 45 (F): HA 4.597 4.597 4.625 -0.028 RESID 45 (F): H 8.904 8.904 9.077 -0.173 RESID 46 (A): N 123.127 123.127 125.428 -2.301 RESID 46 (A): HA 4.457 4.457 4.451 0.006 RESID 46 (A): C 178.306 178.306 178.048 0.258 RESID 46 (A): CA 52.310 52.310 51.017 1.293 RESID 46 (A): CB 19.768 19.768 20.037 -0.269 RESID 46 (A): H 8.698 8.698 8.864 -0.166 RESID 47 (D): N 119.553 119.553 120.658 -1.105 RESID 47 (D): HA 4.317 4.317 4.361 -0.044 RESID 47 (D): C 175.925 175.925 177.016 -1.091 RESID 47 (D): CA 56.533 56.533 56.666 -0.133 RESID 47 (D): CB 40.999 40.999 41.001 -0.002 RESID 47 (D): H 8.581 8.581 8.467 0.114 RESID 48 (D): N 115.591 115.591 118.080 -2.489 RESID 48 (D): HA 4.559 4.559 4.598 -0.039 RESID 48 (D): C 175.786 175.786 175.645 0.141 RESID 48 (D): CA 53.108 53.108 54.414 -1.306 RESID 48 (D): CB 40.032 40.032 41.188 -1.156 RESID 48 (D): H 8.267 8.267 8.480 -0.213 RESID 49 (A): N 122.557 122.557 120.839 1.718 RESID 49 (A): HA 4.372 4.372 4.617 -0.245 RESID 49 (A): C 177.382 177.382 175.184 2.198 RESID 49 (A): CA 52.025 52.025 51.086 0.939 RESID 49 (A): CB 20.826 20.826 22.146 -1.320 RESID 49 (A): H 7.406 7.406 7.633 -0.227 RESID 50 (E): N 120.785 120.785 118.823 1.962 RESID 50 (E): HA 4.223 4.223 4.505 -0.282 RESID 50 (E): C 175.524 175.524 175.110 0.414 RESID 50 (E): CA 55.425 55.425 54.224 1.201 RESID 50 (E): CB 30.153 30.153 32.761 -2.608 RESID 50 (E): H 8.220 8.220 8.342 -0.122 RESID 51 (I): N 127.057 127.057 124.162 2.895 RESID 51 (I): HA 3.512 3.512 3.220 0.292 RESID 51 (I): CA 57.945 57.945 58.462 -0.517 RESID 51 (I): CB 37.480 37.480 35.721 1.759 RESID 51 (I): H 8.182 8.182 8.220 -0.038 RESID 52 (P): HA 4.714 4.714 4.580 0.134 RESID 52 (P): C 177.921 177.921 177.269 0.652 RESID 52 (P): CA 62.258 62.258 62.518 -0.260 RESID 52 (P): CB 32.985 32.985 32.759 0.226 RESID 53 (G): N 107.334 107.334 106.681 0.653 RESID 53 (G): C 174.372 174.372 174.211 0.161 RESID 53 (G): CA 46.713 46.713 46.644 0.069 RESID 53 (G): H 8.894 8.894 8.687 0.207 RESID 54 (T): N 110.577 110.577 107.973 2.604 RESID 54 (T): HA 5.668 5.668 5.007 0.661 RESID 54 (T): C 172.778 172.778 172.958 -0.180 RESID 54 (T): CA 59.297 59.297 59.860 -0.563 RESID 54 (T): CB 72.778 72.778 71.534 1.244 RESID 54 (T): H 7.669 7.669 7.608 0.061 RESID 55 (W): N 120.997 120.997 123.056 -2.059 RESID 55 (W): HA 4.450 4.450 4.692 -0.242 RESID 55 (W): C 174.283 174.283 173.803 0.480 RESID 55 (W): CA 56.208 56.208 56.888 -0.680 RESID 55 (W): CB 31.498 31.498 32.449 -0.951 RESID 55 (W): H 8.175 8.175 9.173 -0.998 RESID 56 (L): N 130.472 130.472 125.823 4.649 RESID 56 (L): HA 4.187 4.187 4.043 0.144 RESID 56 (L): C 175.164 175.164 176.501 -1.337 RESID 56 (L): CA 54.689 54.689 55.428 -0.739 RESID 56 (L): CB 39.940 39.940 42.386 -2.446 RESID 56 (L): H 7.372 7.372 7.721 -0.349 RESID 57 (C): N 125.569 125.569 125.801 -0.232 RESID 57 (C): HA 4.304 4.304 4.617 -0.313 RESID 57 (C): CA 59.968 59.968 57.654 2.313 RESID 57 (C): CB 29.133 29.133 30.143 -1.010 RESID 57 (C): H 8.121 8.121 8.762 -0.641 RESID 58 (R): HA 3.998 3.998 3.836 0.162 RESID 58 (R): C 175.571 175.571 176.510 -0.939 RESID 58 (R): CA 58.250 58.250 58.592 -0.342 RESID 58 (R): CB 29.992 29.992 29.698 0.294 RESID 59 (N): N 114.999 114.999 116.304 -1.305 RESID 59 (N): HA 4.624 4.624 4.497 0.127 RESID 59 (N): C 175.929 175.929 176.211 -0.282 RESID 59 (N): CA 52.391 52.391 53.396 -1.005 RESID 59 (N): CB 37.672 37.672 38.403 -0.731 RESID 59 (N): H 6.928 6.928 6.924 0.004 RESID 60 (G): N 107.329 107.329 106.169 1.160 RESID 60 (G): C 173.345 173.345 173.505 -0.160 RESID 60 (G): CA 45.277 45.277 45.115 0.162 RESID 60 (G): H 8.230 8.230 7.829 0.401 RESID 61 (M): N 118.228 118.228 119.821 -1.593 RESID 61 (M): HA 4.548 4.548 4.699 -0.151 RESID 61 (M): C 174.356 174.356 174.577 -0.221 RESID 61 (M): CA 54.209 54.209 52.591 1.618 RESID 61 (M): CB 35.036 35.036 35.431 -0.395 RESID 61 (M): H 7.399 7.399 7.482 -0.083 RESID 62 (E): N 121.898 121.898 123.018 -1.120 RESID 62 (E): HA 4.511 4.511 4.221 0.290 RESID 62 (E): CA 56.573 56.573 56.289 0.284 RESID 62 (E): CB 30.516 30.516 28.981 1.535 RESID 62 (E): H 8.736 8.736 8.737 -0.001 RESID 63 (G): N 116.874 116.874 113.592 3.282 RESID 63 (G): C 172.166 172.166 173.609 -1.443 RESID 63 (G): CA 44.281 44.281 44.309 -0.029 RESID 63 (G): H 9.780 9.780 8.722 1.058 RESID 64 (T): N 116.937 116.937 119.189 -2.252 RESID 64 (T): HA 5.059 5.059 4.814 0.245 RESID 64 (T): C 174.688 174.688 174.015 0.673 RESID 64 (T): CA 61.917 61.917 62.304 -0.387 RESID 64 (T): CB 70.939 70.939 71.669 -0.730 RESID 64 (T): H 8.816 8.816 8.791 0.025 RESID 65 (L): N 129.791 129.791 130.903 -1.112 RESID 65 (L): HA 3.785 3.785 4.052 -0.267 RESID 65 (L): C 176.585 176.585 175.968 0.617 RESID 65 (L): CA 56.115 56.115 55.781 0.334 RESID 65 (L): CB 43.242 43.242 42.290 0.952 RESID 65 (L): H 8.185 8.185 8.447 -0.262 RESID 66 (I): N 127.678 127.678 122.850 4.828 RESID 66 (I): HA 4.128 4.128 4.514 -0.386 RESID 66 (I): C 175.698 175.698 173.988 1.710 RESID 66 (I): CA 60.945 60.945 58.436 2.509 RESID 66 (I): CB 38.591 38.591 41.071 -2.480 RESID 66 (I): H 8.712 8.712 8.150 0.562 RESID 67 (E): N 126.146 126.146 123.688 2.458 RESID 67 (E): HA 4.309 4.309 4.474 -0.165 RESID 67 (E): C 176.557 176.557 176.717 -0.160 RESID 67 (E): CA 56.551 56.551 55.660 0.891 RESID 67 (E): CB 31.051 31.051 30.479 0.572 RESID 67 (E): H 8.389 8.389 8.613 -0.224 RESID 68 (G): N 109.660 109.660 111.307 -1.647 RESID 68 (G): C 173.461 173.461 174.157 -0.696 RESID 68 (G): CA 45.184 45.184 45.319 -0.135 RESID 68 (G): H 8.336 8.336 8.692 -0.356 RESID 69 (D): N 120.238 120.238 119.826 0.412 RESID 69 (D): HA 4.626 4.626 4.393 0.233 RESID 69 (D): C 175.943 175.943 175.077 0.866 RESID 69 (D): CA 54.172 54.172 54.957 -0.785 RESID 69 (D): CB 41.340 41.340 39.177 2.163 RESID 69 (D): H 8.230 8.230 8.559 -0.329 RESID 70 (L): N 123.251 123.251 120.205 3.046 RESID 70 (L): HA 4.617 4.617 4.600 0.017 RESID 70 (L): CA 52.960 52.960 53.563 -0.603 RESID 70 (L): CB 42.082 42.082 42.128 -0.046 RESID 70 (L): H 8.119 8.119 7.768 0.351 RESID 71 (P): C 176.637 176.637 176.019 0.618 RESID 71 (P): CA 62.920 62.920 62.382 0.538 RESID 71 (P): CB 32.045 32.045 30.419 1.626 RESID 72 (E): N 121.854 121.854 119.989 1.865 RESID 72 (E): HA 4.536 4.536 4.074 0.462 RESID 72 (E): CA 54.700 54.700 56.305 -1.605 RESID 72 (E): CB 29.932 29.932 28.433 1.499 RESID 72 (E): H 8.292 8.292 7.987 0.305 RESID 73 (P): HA 4.432 4.432 4.415 0.017 RESID 73 (P): C 177.042 177.042 176.057 0.985 RESID 73 (P): CA 63.552 63.552 63.245 0.307 RESID 73 (P): CB 32.034 32.034 32.771 -0.737 RESID 74 (K): N 120.562 120.562 119.241 1.321 RESID 74 (K): HA 4.284 4.284 4.532 -0.248 RESID 74 (K): C 176.581 176.581 174.900 1.681 RESID 74 (K): CA 56.258 56.258 54.943 1.315 RESID 74 (K): CB 32.876 32.876 34.564 -1.688 RESID 74 (K): H 8.336 8.336 8.063 0.273 RESID 75 (K): N 122.512 122.512 121.749 0.763 RESID 75 (K): HA 4.358 4.358 4.303 0.055 RESID 75 (K): CA 56.163 56.163 57.067 -0.904 RESID 75 (K): CB 33.111 33.111 32.757 0.354 RESID 75 (K): H 8.208 8.208 8.349 -0.141 RESID 76 (V): N 121.638 121.638 120.568 1.070 RESID 76 (V): HA 4.116 4.116 4.223 -0.107 RESID 76 (V): C 175.802 175.802 175.341 0.461 RESID 76 (V): CA 62.002 62.002 61.414 0.588 RESID 76 (V): CB 33.053 33.053 32.587 0.466 RESID 76 (V): H 8.076 8.076 8.270 -0.194 RESID 77 (K): N 127.091 127.091 122.871 4.220 RESID 77 (K): HA 4.639 4.639 4.396 0.243 RESID 77 (K): CA 53.971 53.971 55.898 -1.927 RESID 77 (K): CB 32.666 32.666 32.235 0.431 RESID 77 (K): H 8.383 8.383 8.010 0.373 RESID 79 (P): C 176.060 176.060 177.096 -1.036 RESID 79 (P): CA 63.267 63.267 63.270 -0.003 RESID 79 (P): CB 31.907 31.907 32.862 -0.955 N HA C CA CB H RESID 3 (A): 0.381 -0.134 ----- 0.688 0.248 0.413 RESID 4 (D): -0.704 0.059 0.599 -0.589 -0.727 0.059 RESID 5 (R): -0.074 -0.079 1.184 1.614 0.699 -0.456 RESID 6 (V): 3.465 0.315 2.225 -0.029 2.291 -0.017 RESID 7 (L): 5.944 -0.115 -0.053 0.957 -0.124 0.548 RESID 8 (R): -1.448 -0.035 1.110 0.614 -0.599 -0.369 RESID 9 (G): -2.483 ----- -0.020 0.713 ----- -0.297 RESID 10 (S): -2.642 0.236 -0.127 -1.243 0.873 -0.316 RESID 11 (R): -2.479 -0.283 1.720 0.951 -0.426 -0.166 RESID 12 (L): 2.120 0.269 -0.212 0.832 0.417 -0.107 RESID 13 (G): 1.534 ----- -0.295 0.569 ----- 0.111 RESID 14 (A): 2.700 0.291 0.787 0.133 1.495 -0.028 RESID 15 (V): 0.588 0.276 -1.792 0.041 0.242 0.394 RESID 16 (S): -4.486 0.109 -0.078 -2.115 0.991 -0.481 RESID 17 (Y): 5.398 -0.111 ----- ----- ----- 1.502 RESID 18 (E): 3.549 0.415 1.555 -0.791 1.897 0.268 RESID 19 (T): 4.788 -0.344 0.609 1.542 -1.469 0.715 RESID 20 (D): 1.064 -0.280 -0.633 1.332 -2.321 -0.196 RESID 21 (R): -2.007 0.403 1.081 -1.460 2.642 -0.773 RESID 22 (N): 3.697 0.420 ----- -1.090 1.253 -0.395 RESID 24 (D): 3.826 0.308 1.047 -1.172 0.158 -0.050 RESID 25 (L): 0.309 -0.143 -0.175 0.583 -0.200 -0.251 RESID 26 (A): 3.390 0.419 ----- -1.357 0.648 -0.443 RESID 27 (P): ----- -0.050 1.420 0.029 2.046 ----- RESID 28 (R): 1.053 -0.577 0.783 1.168 -1.820 0.233 RESID 29 (Q): 0.130 -0.043 -0.473 -0.220 -0.083 -0.327 RESID 30 (I): -2.920 0.180 -1.165 -1.335 1.903 -0.280 RESID 31 (A): -0.123 -0.062 -0.773 -0.224 1.499 -0.063 RESID 32 (R): 1.196 -0.071 -1.496 -0.255 -0.355 -0.266 RESID 33 (Y): 0.569 -0.230 ----- ----- ----- -0.521 RESID 34 (R): -2.869 0.613 ----- -0.608 0.971 -0.276 RESID 35 (T): 0.669 0.460 ----- 0.809 0.332 0.614 RESID 36 (D): 1.030 -0.094 -0.637 1.478 0.201 0.623 RESID 37 (N): -2.577 -0.032 -0.034 -0.267 -0.977 0.056 RESID 38 (G): 0.219 ----- 0.163 -0.161 ----- 0.639 RESID 39 (E): -1.223 -0.062 -1.690 1.302 1.235 -0.786 RESID 40 (E): -5.972 0.296 0.522 -1.194 1.587 -0.628 RESID 41 (F): -2.756 -0.135 ----- ----- ----- 0.058 RESID 42 (E): 1.522 -0.116 0.655 -0.211 0.459 0.056 RESID 43 (V): 2.630 -0.061 ----- 0.807 2.531 0.201 RESID 44 (P): ----- 0.384 0.407 -0.747 1.139 ----- RESID 45 (F): -4.888 -0.028 ----- ----- ----- -0.173 RESID 46 (A): -2.301 0.006 0.258 1.293 -0.269 -0.166 RESID 47 (D): -1.105 -0.044 -1.091 -0.133 -0.002 0.114 RESID 48 (D): -2.489 -0.039 0.141 -1.306 -1.156 -0.213 RESID 49 (A): 1.718 -0.245 2.198 0.939 -1.320 -0.227 RESID 50 (E): 1.962 -0.282 0.414 1.201 -2.608 -0.122 RESID 51 (I): 2.895 0.292 ----- -0.517 1.759 -0.038 RESID 52 (P): ----- 0.134 0.652 -0.260 0.226 ----- RESID 53 (G): 0.653 ----- 0.161 0.069 ----- 0.207 RESID 54 (T): 2.604 0.661 -0.180 -0.563 1.244 0.061 RESID 55 (W): -2.059 -0.242 0.480 -0.680 -0.951 -0.998 RESID 56 (L): 4.649 0.144 -1.337 -0.739 -2.446 -0.349 RESID 57 (C): -0.232 -0.313 ----- 2.313 -1.010 -0.641 RESID 58 (R): ----- 0.162 -0.939 -0.342 0.294 ----- RESID 59 (N): -1.305 0.127 -0.282 -1.005 -0.731 0.004 RESID 60 (G): 1.160 ----- -0.160 0.162 ----- 0.401 RESID 61 (M): -1.593 -0.151 -0.221 1.618 -0.395 -0.083 RESID 62 (E): -1.120 0.290 ----- 0.284 1.535 -0.001 RESID 63 (G): 3.282 ----- -1.443 -0.029 ----- 1.058 RESID 64 (T): -2.252 0.245 0.673 -0.387 -0.730 0.025 RESID 65 (L): -1.112 -0.267 0.617 0.334 0.952 -0.262 RESID 66 (I): 4.828 -0.386 1.710 2.509 -2.480 0.562 RESID 67 (E): 2.458 -0.165 -0.160 0.891 0.572 -0.224 RESID 68 (G): -1.647 ----- -0.696 -0.135 ----- -0.356 RESID 69 (D): 0.412 0.233 0.866 -0.785 2.163 -0.329 RESID 70 (L): 3.046 0.017 ----- -0.603 -0.046 0.351 RESID 71 (P): ----- ----- 0.618 0.538 1.626 ----- RESID 72 (E): 1.865 0.462 ----- -1.605 1.499 0.305 RESID 73 (P): ----- 0.017 0.985 0.307 -0.737 ----- RESID 74 (K): 1.321 -0.248 1.681 1.315 -1.688 0.273 RESID 75 (K): 0.763 0.055 ----- -0.904 0.354 -0.141 RESID 76 (V): 1.070 -0.107 0.461 0.588 0.466 -0.194 RESID 77 (K): 4.220 0.243 ----- -1.927 0.431 0.373 RESID 79 (P): ----- ----- -1.036 -0.003 -0.955 ----- DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 68 Average Difference: -0.497 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 66 Average Difference: -0.045 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 59 Average Difference: -0.201 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 72 Average Difference: -0.067 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 64 Average Difference: -0.223 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 68 Average Difference: 0.026 +/- 0.430 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.524 0.816 RESID 2 (M): CA 56.327 56.327 55.274 1.053 RESID 3 (A): N 124.076 124.076 124.587 -0.511 RESID 3 (A): HA 4.281 4.281 4.324 -0.043 RESID 3 (A): CA 53.025 53.025 51.675 1.350 RESID 3 (A): CB 19.086 19.086 19.407 -0.321 RESID 3 (A): H 8.326 8.326 8.373 -0.047 RESID 4 (D): N 118.673 118.673 121.901 -3.228 RESID 4 (D): HA 4.549 4.549 4.666 -0.117 RESID 4 (D): C 176.499 176.499 175.380 1.119 RESID 4 (D): CA 54.797 54.797 53.979 0.818 RESID 4 (D): CB 41.188 41.188 39.815 1.373 RESID 4 (D): H 8.049 8.049 8.454 -0.405 RESID 5 (R): N 120.383 120.383 122.096 -1.713 RESID 5 (R): HA 4.308 4.308 4.688 -0.380 RESID 5 (R): C 176.469 176.469 174.603 1.866 RESID 5 (R): CA 56.584 56.584 55.210 1.374 RESID 5 (R): CB 30.752 30.752 31.968 -1.216 RESID 5 (R): H 8.058 8.058 7.803 0.255 RESID 6 (V): N 120.669 120.669 120.646 0.023 RESID 6 (V): HA 4.059 4.059 4.265 -0.206 RESID 6 (V): C 176.285 176.285 175.288 0.997 RESID 6 (V): CA 62.747 62.747 61.498 1.249 RESID 6 (V): CB 32.600 32.600 34.623 -2.023 RESID 6 (V): H 8.020 8.020 8.258 -0.238 RESID 7 (L): N 125.547 125.547 125.696 -0.149 RESID 7 (L): HA 4.362 4.362 4.356 0.006 RESID 7 (L): C 177.360 177.360 176.845 0.515 RESID 7 (L): CA 55.196 55.196 55.820 -0.624 RESID 7 (L): CB 42.304 42.304 42.312 -0.007 RESID 7 (L): H 8.235 8.235 8.438 -0.203 RESID 8 (R): N 121.734 121.734 117.398 4.336 RESID 8 (R): HA 4.345 4.345 4.387 -0.042 RESID 8 (R): C 177.802 177.802 176.435 1.367 RESID 8 (R): CA 56.374 56.374 54.401 1.973 RESID 8 (R): CB 30.841 30.841 31.829 -0.988 RESID 8 (R): H 8.280 8.280 7.358 0.922 RESID 9 (G): N 109.647 109.647 108.786 0.861 RESID 9 (G): C 174.225 174.225 175.969 -1.744 RESID 9 (G): CA 45.347 45.347 45.358 -0.011 RESID 9 (G): H 8.354 8.354 8.714 -0.360 RESID 10 (S): N 115.620 115.620 115.124 0.496 RESID 10 (S): HA 4.475 4.475 4.005 0.470 RESID 10 (S): C 174.691 174.691 175.885 -1.194 RESID 10 (S): CA 58.446 58.446 60.392 -1.946 RESID 10 (S): CB 64.049 64.049 63.192 0.857 RESID 10 (S): H 8.185 8.185 8.492 -0.307 RESID 11 (R): N 122.715 122.715 122.547 0.168 RESID 11 (R): HA 4.383 4.383 4.286 0.097 RESID 11 (R): C 176.278 176.278 174.994 1.284 RESID 11 (R): CA 56.181 56.181 55.808 0.373 RESID 11 (R): CB 30.590 30.590 28.880 1.710 RESID 11 (R): H 8.386 8.386 8.007 0.379 RESID 12 (L): N 122.775 122.775 119.553 3.222 RESID 12 (L): HA 4.371 4.371 3.988 0.383 RESID 12 (L): C 176.823 176.823 176.959 -0.136 RESID 12 (L): CA 55.429 55.429 55.416 0.013 RESID 12 (L): CB 42.347 42.347 39.751 2.596 RESID 12 (L): H 8.217 8.217 7.912 0.305 RESID 13 (G): N 109.772 109.772 107.496 2.276 RESID 13 (G): C 173.740 173.740 173.475 0.265 RESID 13 (G): CA 45.250 45.250 45.096 0.154 RESID 13 (G): H 8.338 8.338 7.952 0.386 RESID 14 (A): N 123.692 123.692 121.350 2.342 RESID 14 (A): HA 4.376 4.376 4.511 -0.135 RESID 14 (A): C 177.684 177.684 176.473 1.211 RESID 14 (A): CA 52.454 52.454 51.449 1.005 RESID 14 (A): CB 19.439 19.439 20.078 -0.638 RESID 14 (A): H 8.047 8.047 8.129 -0.082 RESID 15 (V): N 118.835 118.835 115.987 2.848 RESID 15 (V): HA 4.138 4.138 3.789 0.349 RESID 15 (V): C 175.925 175.925 173.903 2.022 RESID 15 (V): CA 62.021 62.021 62.393 -0.372 RESID 15 (V): CB 33.019 33.019 32.308 0.711 RESID 15 (V): H 8.042 8.042 8.322 -0.280 RESID 16 (S): N 118.794 118.794 116.087 2.707 RESID 16 (S): HA 4.475 4.475 4.610 -0.135 RESID 16 (S): C 174.069 174.069 172.586 1.483 RESID 16 (S): CA 57.828 57.828 57.374 0.453 RESID 16 (S): CB 64.013 64.013 63.877 0.136 RESID 16 (S): H 8.219 8.219 8.185 0.034 RESID 17 (Y): N 122.260 122.260 122.389 -0.129 RESID 17 (Y): HA 4.652 4.652 4.766 -0.114 RESID 17 (Y): H 8.199 8.199 7.688 0.511 RESID 18 (E): N 121.782 121.782 120.730 1.052 RESID 18 (E): HA 4.327 4.327 4.260 0.067 RESID 18 (E): C 176.661 176.661 176.440 0.221 RESID 18 (E): CA 56.717 56.717 57.080 -0.363 RESID 18 (E): CB 30.423 30.423 29.427 0.996 RESID 18 (E): H 8.383 8.383 8.944 -0.561 RESID 19 (T): N 114.132 114.132 113.901 0.231 RESID 19 (T): HA 4.325 4.325 4.223 0.102 RESID 19 (T): C 174.397 174.397 173.790 0.607 RESID 19 (T): CA 62.085 62.085 62.880 -0.795 RESID 19 (T): CB 69.671 69.671 67.643 2.028 RESID 19 (T): H 8.079 8.079 8.163 -0.084 RESID 20 (D): N 122.401 122.401 120.611 1.790 RESID 20 (D): HA 4.628 4.628 4.608 0.020 RESID 20 (D): C 176.376 176.376 176.722 -0.346 RESID 20 (D): CA 54.433 54.433 54.826 -0.393 RESID 20 (D): CB 41.196 41.196 41.557 -0.361 RESID 20 (D): H 8.321 8.321 8.296 0.024 RESID 21 (R): N 121.010 121.010 121.655 -0.645 RESID 21 (R): HA 4.299 4.299 4.449 -0.150 RESID 21 (R): C 176.202 176.202 175.864 0.338 RESID 21 (R): CA 56.330 56.330 55.529 0.802 RESID 21 (R): CB 30.620 30.620 30.595 0.025 RESID 21 (R): H 8.189 8.189 8.688 -0.499 RESID 22 (N): N 118.684 118.684 120.818 -2.134 RESID 22 (N): HA 4.665 4.665 4.693 -0.028 RESID 22 (N): CA 53.427 53.427 54.240 -0.813 RESID 22 (N): CB 38.740 38.740 39.266 -0.526 RESID 22 (N): H 8.373 8.373 8.129 0.244 RESID 24 (D): N 120.787 120.787 122.917 -2.130 RESID 24 (D): HA 4.579 4.579 4.374 0.205 RESID 24 (D): C 176.115 176.115 176.921 -0.806 RESID 24 (D): CA 54.648 54.648 54.118 0.530 RESID 24 (D): CB 41.104 41.104 41.445 -0.341 RESID 24 (D): H 8.309 8.309 8.463 -0.154 RESID 25 (L): N 121.597 121.597 119.206 2.391 RESID 25 (L): HA 4.347 4.347 4.818 -0.471 RESID 25 (L): C 176.751 176.751 175.583 1.168 RESID 25 (L): CA 54.849 54.849 54.400 0.449 RESID 25 (L): CB 42.389 42.389 40.685 1.704 RESID 25 (L): H 8.070 8.070 8.218 -0.148 RESID 26 (A): N 125.667 125.667 126.644 -0.977 RESID 26 (A): HA 4.580 4.580 4.776 -0.196 RESID 26 (A): CA 50.520 50.520 50.234 0.286 RESID 26 (A): CB 18.271 18.271 20.212 -1.941 RESID 26 (A): H 8.084 8.084 7.895 0.189 RESID 27 (P): HA 4.445 4.445 4.621 -0.176 RESID 27 (P): C 176.611 176.611 175.495 1.116 RESID 27 (P): CA 63.123 63.123 62.910 0.213 RESID 27 (P): CB 32.032 32.032 31.653 0.379 RESID 28 (R): N 120.415 120.415 121.115 -0.700 RESID 28 (R): HA 4.590 4.590 5.068 -0.478 RESID 28 (R): C 176.078 176.078 175.248 0.830 RESID 28 (R): CA 55.478 55.478 54.379 1.099 RESID 28 (R): CB 32.064 32.064 33.498 -1.434 RESID 28 (R): H 8.304 8.304 7.865 0.439 RESID 29 (Q): N 119.910 119.910 119.509 0.401 RESID 29 (Q): HA 4.607 4.607 4.850 -0.243 RESID 29 (Q): C 174.364 174.364 174.765 -0.401 RESID 29 (Q): CA 54.864 54.864 55.123 -0.259 RESID 29 (Q): CB 31.310 31.310 31.383 -0.073 RESID 29 (Q): H 8.740 8.740 8.993 -0.253 RESID 30 (I): N 122.866 122.866 126.426 -3.560 RESID 30 (I): HA 4.607 4.607 4.416 0.191 RESID 30 (I): C 175.085 175.085 175.563 -0.478 RESID 30 (I): CA 59.582 59.582 60.565 -0.983 RESID 30 (I): CB 38.900 38.900 37.099 1.802 RESID 30 (I): H 8.423 8.423 8.801 -0.378 RESID 31 (A): N 131.578 131.578 130.246 1.332 RESID 31 (A): HA 4.580 4.580 4.658 -0.078 RESID 31 (A): C 174.794 174.794 175.992 -1.198 RESID 31 (A): CA 50.483 50.483 50.631 -0.148 RESID 31 (A): CB 23.290 23.290 21.562 1.728 RESID 31 (A): H 8.805 8.805 8.639 0.166 RESID 32 (R): N 120.518 120.518 119.400 1.118 RESID 32 (R): HA 5.457 5.457 5.521 -0.064 RESID 32 (R): C 173.912 173.912 175.421 -1.509 RESID 32 (R): CA 54.364 54.364 54.685 -0.321 RESID 32 (R): CB 33.477 33.477 33.783 -0.306 RESID 32 (R): H 8.285 8.285 8.636 -0.351 RESID 33 (Y): N 120.036 120.036 119.501 0.535 RESID 33 (Y): HA 5.015 5.015 5.248 -0.233 RESID 33 (Y): H 8.908 8.908 9.463 -0.555 RESID 34 (R): N 121.138 121.138 123.429 -2.291 RESID 34 (R): HA 5.830 5.830 5.234 0.596 RESID 34 (R): CA 54.008 54.008 54.564 -0.556 RESID 34 (R): CB 34.196 34.196 33.662 0.534 RESID 34 (R): H 8.932 8.932 9.211 -0.279 RESID 35 (T): N 119.525 119.525 119.504 0.021 RESID 35 (T): HA 5.060 5.060 4.570 0.490 RESID 35 (T): CA 61.364 61.364 60.886 0.478 RESID 35 (T): CB 70.537 70.537 69.875 0.662 RESID 35 (T): H 9.579 9.579 8.929 0.650 RESID 36 (D): N 120.847 120.847 119.061 1.786 RESID 36 (D): HA 4.492 4.492 4.588 -0.096 RESID 36 (D): C 176.203 176.203 176.585 -0.382 RESID 36 (D): CA 57.693 57.693 56.096 1.597 RESID 36 (D): CB 40.824 40.824 40.839 -0.015 RESID 36 (D): H 9.591 9.591 8.701 0.890 RESID 37 (N): N 114.763 114.763 117.285 -2.522 RESID 37 (N): HA 4.717 4.717 4.806 -0.089 RESID 37 (N): C 176.169 176.169 176.120 0.049 RESID 37 (N): CA 52.621 52.621 52.139 0.481 RESID 37 (N): CB 37.567 37.567 38.836 -1.269 RESID 37 (N): H 7.840 7.840 7.634 0.206 RESID 38 (G): N 108.761 108.761 108.593 0.168 RESID 38 (G): C 174.400 174.400 174.727 -0.327 RESID 38 (G): CA 45.100 45.100 45.501 -0.401 RESID 38 (G): H 8.529 8.529 7.728 0.801 RESID 39 (E): N 120.688 120.688 122.539 -1.851 RESID 39 (E): HA 4.123 4.123 4.341 -0.218 RESID 39 (E): C 174.240 174.240 175.702 -1.462 RESID 39 (E): CA 57.736 57.736 55.755 1.982 RESID 39 (E): CB 31.146 31.146 30.069 1.077 RESID 39 (E): H 7.169 7.169 8.051 -0.882 RESID 40 (E): N 118.428 118.428 124.746 -6.318 RESID 40 (E): HA 5.611 5.611 5.244 0.367 RESID 40 (E): C 175.971 175.971 175.571 0.400 RESID 40 (E): CA 54.260 54.260 55.492 -1.232 RESID 40 (E): CB 33.358 33.358 31.537 1.821 RESID 40 (E): H 7.904 7.904 8.609 -0.705 RESID 41 (F): N 119.780 119.780 123.506 -3.726 RESID 41 (F): HA 4.748 4.748 4.904 -0.156 RESID 41 (F): H 9.195 9.195 9.125 0.070 RESID 42 (E): N 121.875 121.875 119.869 2.006 RESID 42 (E): HA 5.099 5.099 5.149 -0.050 RESID 42 (E): C 176.519 176.519 175.921 0.598 RESID 42 (E): CA 55.311 55.311 55.471 -0.160 RESID 42 (E): CB 31.526 31.526 31.072 0.454 RESID 42 (E): H 8.750 8.750 8.723 0.027 RESID 43 (V): N 127.451 127.451 124.725 2.726 RESID 43 (V): HA 4.471 4.471 4.391 0.080 RESID 43 (V): CA 59.164 59.164 58.580 0.584 RESID 43 (V): CB 36.059 36.059 33.583 2.476 RESID 43 (V): H 9.404 9.404 9.227 0.177 RESID 44 (P): HA 5.188 5.188 4.719 0.469 RESID 44 (P): C 176.234 176.234 175.626 0.608 RESID 44 (P): CA 61.310 61.310 62.195 -0.885 RESID 44 (P): CB 32.386 32.386 31.618 0.768 RESID 45 (F): N 119.984 119.984 125.397 -5.413 RESID 45 (F): HA 4.597 4.597 4.525 0.072 RESID 45 (F): H 8.904 8.904 8.966 -0.062 RESID 46 (A): N 123.127 123.127 126.409 -3.282 RESID 46 (A): HA 4.457 4.457 4.390 0.067 RESID 46 (A): C 178.306 178.306 178.374 -0.068 RESID 46 (A): CA 52.310 52.310 51.043 1.267 RESID 46 (A): CB 19.768 19.768 20.374 -0.606 RESID 46 (A): H 8.698 8.698 8.346 0.352 RESID 47 (D): N 119.553 119.553 119.875 -0.322 RESID 47 (D): HA 4.317 4.317 4.324 -0.007 RESID 47 (D): C 175.925 175.925 176.677 -0.752 RESID 47 (D): CA 56.533 56.533 56.794 -0.261 RESID 47 (D): CB 40.999 40.999 40.999 0.000 RESID 47 (D): H 8.581 8.581 8.408 0.173 RESID 48 (D): N 115.591 115.591 115.959 -0.368 RESID 48 (D): HA 4.559 4.559 4.598 -0.039 RESID 48 (D): C 175.786 175.786 176.126 -0.340 RESID 48 (D): CA 53.108 53.108 54.444 -1.336 RESID 48 (D): CB 40.032 40.032 41.004 -0.972 RESID 48 (D): H 8.267 8.267 8.505 -0.238 RESID 49 (A): N 122.557 122.557 122.537 0.020 RESID 49 (A): HA 4.372 4.372 4.605 -0.233 RESID 49 (A): C 177.382 177.382 175.219 2.163 RESID 49 (A): CA 52.025 52.025 51.422 0.603 RESID 49 (A): CB 20.826 20.826 21.679 -0.853 RESID 49 (A): H 7.406 7.406 7.662 -0.256 RESID 50 (E): N 120.785 120.785 118.958 1.827 RESID 50 (E): HA 4.223 4.223 4.358 -0.135 RESID 50 (E): C 175.524 175.524 174.975 0.549 RESID 50 (E): CA 55.425 55.425 54.330 1.095 RESID 50 (E): CB 30.153 30.153 32.483 -2.330 RESID 50 (E): H 8.220 8.220 8.392 -0.172 RESID 51 (I): N 127.057 127.057 123.790 3.267 RESID 51 (I): HA 3.512 3.512 3.235 0.277 RESID 51 (I): CA 57.945 57.945 58.589 -0.644 RESID 51 (I): CB 37.480 37.480 35.764 1.716 RESID 51 (I): H 8.182 8.182 8.181 0.001 RESID 52 (P): HA 4.714 4.714 4.575 0.139 RESID 52 (P): C 177.921 177.921 178.546 -0.625 RESID 52 (P): CA 62.258 62.258 62.531 -0.273 RESID 52 (P): CB 32.985 32.985 32.839 0.146 RESID 53 (G): N 107.334 107.334 107.883 -0.549 RESID 53 (G): C 174.372 174.372 174.231 0.141 RESID 53 (G): CA 46.713 46.713 47.009 -0.296 RESID 53 (G): H 8.894 8.894 8.896 -0.002 RESID 54 (T): N 110.577 110.577 108.588 1.989 RESID 54 (T): HA 5.668 5.668 5.010 0.658 RESID 54 (T): C 172.778 172.778 173.127 -0.349 RESID 54 (T): CA 59.297 59.297 60.221 -0.924 RESID 54 (T): CB 72.778 72.778 71.632 1.146 RESID 54 (T): H 7.669 7.669 7.635 0.034 RESID 55 (W): N 120.997 120.997 122.493 -1.496 RESID 55 (W): HA 4.450 4.450 4.841 -0.391 RESID 55 (W): C 174.283 174.283 173.727 0.556 RESID 55 (W): CA 56.208 56.208 56.851 -0.643 RESID 55 (W): CB 31.498 31.498 32.768 -1.270 RESID 55 (W): H 8.175 8.175 9.059 -0.884 RESID 56 (L): N 130.472 130.472 125.696 4.776 RESID 56 (L): HA 4.187 4.187 4.204 -0.017 RESID 56 (L): C 175.164 175.164 176.469 -1.305 RESID 56 (L): CA 54.689 54.689 55.509 -0.820 RESID 56 (L): CB 39.940 39.940 42.198 -2.258 RESID 56 (L): H 7.372 7.372 7.661 -0.289 RESID 57 (C): N 125.569 125.569 122.908 2.661 RESID 57 (C): HA 4.304 4.304 4.517 -0.213 RESID 57 (C): CA 59.968 59.968 57.206 2.762 RESID 57 (C): CB 29.133 29.133 30.167 -1.034 RESID 57 (C): H 8.121 8.121 8.737 -0.616 RESID 58 (R): HA 3.998 3.998 3.813 0.185 RESID 58 (R): C 175.571 175.571 176.300 -0.729 RESID 58 (R): CA 58.250 58.250 58.586 -0.335 RESID 58 (R): CB 29.992 29.992 29.611 0.381 RESID 59 (N): N 114.999 114.999 116.061 -1.062 RESID 59 (N): HA 4.624 4.624 4.543 0.081 RESID 59 (N): C 175.929 175.929 175.929 0.000 RESID 59 (N): CA 52.391 52.391 53.169 -0.778 RESID 59 (N): CB 37.672 37.672 38.345 -0.673 RESID 59 (N): H 6.928 6.928 6.910 0.018 RESID 60 (G): N 107.329 107.329 106.244 1.085 RESID 60 (G): C 173.345 173.345 173.496 -0.151 RESID 60 (G): CA 45.277 45.277 45.080 0.197 RESID 60 (G): H 8.230 8.230 7.828 0.402 RESID 61 (M): N 118.228 118.228 119.242 -1.014 RESID 61 (M): HA 4.548 4.548 4.691 -0.143 RESID 61 (M): C 174.356 174.356 174.721 -0.365 RESID 61 (M): CA 54.209 54.209 52.944 1.265 RESID 61 (M): CB 35.036 35.036 35.201 -0.165 RESID 61 (M): H 7.399 7.399 7.517 -0.118 RESID 62 (E): N 121.898 121.898 123.547 -1.649 RESID 62 (E): HA 4.511 4.511 4.183 0.328 RESID 62 (E): CA 56.573 56.573 56.704 -0.131 RESID 62 (E): CB 30.516 30.516 29.735 0.781 RESID 62 (E): H 8.736 8.736 8.780 -0.044 RESID 63 (G): N 116.874 116.874 114.431 2.443 RESID 63 (G): C 172.166 172.166 173.627 -1.461 RESID 63 (G): CA 44.281 44.281 44.581 -0.300 RESID 63 (G): H 9.780 9.780 8.697 1.083 RESID 64 (T): N 116.937 116.937 119.057 -2.120 RESID 64 (T): HA 5.059 5.059 4.812 0.247 RESID 64 (T): C 174.688 174.688 174.028 0.660 RESID 64 (T): CA 61.917 61.917 62.350 -0.433 RESID 64 (T): CB 70.939 70.939 71.642 -0.703 RESID 64 (T): H 8.816 8.816 8.805 0.011 RESID 65 (L): N 129.791 129.791 130.776 -0.985 RESID 65 (L): HA 3.785 3.785 4.047 -0.262 RESID 65 (L): C 176.585 176.585 176.049 0.536 RESID 65 (L): CA 56.115 56.115 55.764 0.351 RESID 65 (L): CB 43.242 43.242 42.343 0.899 RESID 65 (L): H 8.185 8.185 8.474 -0.289 RESID 66 (I): N 127.678 127.678 123.359 4.319 RESID 66 (I): HA 4.128 4.128 4.525 -0.397 RESID 66 (I): C 175.698 175.698 174.843 0.855 RESID 66 (I): CA 60.945 60.945 58.845 2.100 RESID 66 (I): CB 38.591 38.591 41.066 -2.475 RESID 66 (I): H 8.712 8.712 8.002 0.710 RESID 67 (E): N 126.146 126.146 122.778 3.368 RESID 67 (E): HA 4.309 4.309 4.387 -0.078 RESID 67 (E): C 176.557 176.557 176.559 -0.002 RESID 67 (E): CA 56.551 56.551 56.628 -0.077 RESID 67 (E): CB 31.051 31.051 30.053 0.998 RESID 67 (E): H 8.389 8.389 8.641 -0.252 RESID 68 (G): N 109.660 109.660 113.344 -3.684 RESID 68 (G): C 173.461 173.461 173.026 0.435 RESID 68 (G): CA 45.184 45.184 45.091 0.093 RESID 68 (G): H 8.336 8.336 8.586 -0.250 RESID 69 (D): N 120.238 120.238 118.928 1.310 RESID 69 (D): HA 4.626 4.626 4.929 -0.303 RESID 69 (D): C 175.943 175.943 175.365 0.578 RESID 69 (D): CA 54.172 54.172 52.767 1.405 RESID 69 (D): CB 41.340 41.340 42.587 -1.247 RESID 69 (D): H 8.230 8.230 7.757 0.473 RESID 70 (L): N 123.251 123.251 122.483 0.768 RESID 70 (L): HA 4.617 4.617 4.469 0.148 RESID 70 (L): CA 52.960 52.960 54.225 -1.265 RESID 70 (L): CB 42.082 42.082 41.228 0.854 RESID 70 (L): H 8.119 8.119 8.608 -0.489 RESID 71 (P): C 176.637 176.637 176.134 0.503 RESID 71 (P): CA 62.920 62.920 62.785 0.135 RESID 71 (P): CB 32.045 32.045 30.250 1.795 RESID 72 (E): N 121.854 121.854 118.912 2.942 RESID 72 (E): HA 4.536 4.536 3.940 0.596 RESID 72 (E): CA 54.700 54.700 56.361 -1.661 RESID 72 (E): CB 29.932 29.932 27.950 1.982 RESID 72 (E): H 8.292 8.292 8.095 0.197 RESID 73 (P): HA 4.432 4.432 4.261 0.171 RESID 73 (P): C 177.042 177.042 177.597 -0.555 RESID 73 (P): CA 63.552 63.552 63.598 -0.046 RESID 73 (P): CB 32.034 32.034 32.094 -0.060 RESID 74 (K): N 120.562 120.562 120.083 0.479 RESID 74 (K): HA 4.284 4.284 3.821 0.463 RESID 74 (K): C 176.581 176.581 175.297 1.284 RESID 74 (K): CA 56.258 56.258 57.083 -0.825 RESID 74 (K): CB 32.876 32.876 31.567 1.309 RESID 74 (K): H 8.336 8.336 8.654 -0.318 RESID 75 (K): N 122.512 122.512 120.713 1.799 RESID 75 (K): HA 4.358 4.358 4.172 0.186 RESID 75 (K): CA 56.163 56.163 57.259 -1.096 RESID 75 (K): CB 33.111 33.111 32.928 0.183 RESID 75 (K): H 8.208 8.208 7.547 0.661 RESID 76 (V): N 121.638 121.638 123.952 -2.314 RESID 76 (V): HA 4.116 4.116 3.629 0.487 RESID 76 (V): C 175.802 175.802 175.889 -0.087 RESID 76 (V): CA 62.002 62.002 62.904 -0.902 RESID 76 (V): CB 33.053 33.053 31.751 1.302 RESID 76 (V): H 8.076 8.076 8.734 -0.658 RESID 77 (K): N 127.091 127.091 123.624 3.467 RESID 77 (K): HA 4.639 4.639 4.407 0.232 RESID 77 (K): CA 53.971 53.971 58.405 -4.434 RESID 77 (K): CB 32.666 32.666 31.615 1.051 RESID 77 (K): H 8.383 8.383 8.608 -0.225 RESID 79 (P): C 176.060 176.060 176.083 -0.023 RESID 79 (P): CA 63.267 63.267 63.741 -0.474 RESID 79 (P): CB 31.907 31.907 31.995 -0.088 N HA C CA CB H RESID 3 (A): -0.511 -0.043 ----- 1.350 -0.321 -0.047 RESID 4 (D): -3.228 -0.117 1.119 0.818 1.373 -0.405 RESID 5 (R): -1.713 -0.380 1.866 1.374 -1.216 0.255 RESID 6 (V): 0.023 -0.206 0.997 1.249 -2.023 -0.238 RESID 7 (L): -0.149 0.006 0.515 -0.624 -0.007 -0.203 RESID 8 (R): 4.336 -0.042 1.367 1.973 -0.988 0.922 RESID 9 (G): 0.861 ----- -1.744 -0.011 ----- -0.360 RESID 10 (S): 0.496 0.470 -1.194 -1.946 0.857 -0.307 RESID 11 (R): 0.168 0.097 1.284 0.373 1.710 0.379 RESID 12 (L): 3.222 0.383 -0.136 0.013 2.596 0.305 RESID 13 (G): 2.276 ----- 0.265 0.154 ----- 0.386 RESID 14 (A): 2.342 -0.135 1.211 1.005 -0.638 -0.082 RESID 15 (V): 2.848 0.349 2.022 -0.372 0.711 -0.280 RESID 16 (S): 2.707 -0.135 1.483 0.453 0.136 0.034 RESID 17 (Y): -0.129 -0.114 ----- ----- ----- 0.511 RESID 18 (E): 1.052 0.067 0.221 -0.363 0.996 -0.561 RESID 19 (T): 0.231 0.102 0.607 -0.795 2.028 -0.084 RESID 20 (D): 1.790 0.020 -0.346 -0.393 -0.361 0.024 RESID 21 (R): -0.645 -0.150 0.338 0.802 0.025 -0.499 RESID 22 (N): -2.134 -0.028 ----- -0.813 -0.526 0.244 RESID 24 (D): -2.130 0.205 -0.806 0.530 -0.341 -0.154 RESID 25 (L): 2.391 -0.471 1.168 0.449 1.704 -0.148 RESID 26 (A): -0.977 -0.196 ----- 0.286 -1.941 0.189 RESID 27 (P): ----- -0.176 1.116 0.213 0.379 ----- RESID 28 (R): -0.700 -0.478 0.830 1.099 -1.434 0.439 RESID 29 (Q): 0.401 -0.243 -0.401 -0.259 -0.073 -0.253 RESID 30 (I): -3.560 0.191 -0.478 -0.983 1.802 -0.378 RESID 31 (A): 1.332 -0.078 -1.198 -0.148 1.728 0.166 RESID 32 (R): 1.118 -0.064 -1.509 -0.321 -0.306 -0.351 RESID 33 (Y): 0.535 -0.233 ----- ----- ----- -0.555 RESID 34 (R): -2.291 0.596 ----- -0.556 0.534 -0.279 RESID 35 (T): 0.021 0.490 ----- 0.478 0.662 0.650 RESID 36 (D): 1.786 -0.096 -0.382 1.597 -0.015 0.890 RESID 37 (N): -2.522 -0.089 0.049 0.481 -1.269 0.206 RESID 38 (G): 0.168 ----- -0.327 -0.401 ----- 0.801 RESID 39 (E): -1.851 -0.218 -1.462 1.982 1.077 -0.882 RESID 40 (E): -6.318 0.367 0.400 -1.232 1.821 -0.705 RESID 41 (F): -3.726 -0.156 ----- ----- ----- 0.070 RESID 42 (E): 2.006 -0.050 0.598 -0.160 0.454 0.027 RESID 43 (V): 2.726 0.080 ----- 0.584 2.476 0.177 RESID 44 (P): ----- 0.469 0.608 -0.885 0.768 ----- RESID 45 (F): -5.413 0.072 ----- ----- ----- -0.062 RESID 46 (A): -3.282 0.067 -0.068 1.267 -0.606 0.352 RESID 47 (D): -0.322 -0.007 -0.752 -0.261 0.000 0.173 RESID 48 (D): -0.368 -0.039 -0.340 -1.336 -0.972 -0.238 RESID 49 (A): 0.020 -0.233 2.163 0.603 -0.853 -0.256 RESID 50 (E): 1.827 -0.135 0.549 1.095 -2.330 -0.172 RESID 51 (I): 3.267 0.277 ----- -0.644 1.716 0.001 RESID 52 (P): ----- 0.139 -0.625 -0.273 0.146 ----- RESID 53 (G): -0.549 ----- 0.141 -0.296 ----- -0.002 RESID 54 (T): 1.989 0.658 -0.349 -0.924 1.146 0.034 RESID 55 (W): -1.496 -0.391 0.556 -0.643 -1.270 -0.884 RESID 56 (L): 4.776 -0.017 -1.305 -0.820 -2.258 -0.289 RESID 57 (C): 2.661 -0.213 ----- 2.762 -1.034 -0.616 RESID 58 (R): ----- 0.185 -0.729 -0.335 0.381 ----- RESID 59 (N): -1.062 0.081 0.000 -0.778 -0.673 0.018 RESID 60 (G): 1.085 ----- -0.151 0.197 ----- 0.402 RESID 61 (M): -1.014 -0.143 -0.365 1.265 -0.165 -0.118 RESID 62 (E): -1.649 0.328 ----- -0.131 0.781 -0.044 RESID 63 (G): 2.443 ----- -1.461 -0.300 ----- 1.083 RESID 64 (T): -2.120 0.247 0.660 -0.433 -0.703 0.011 RESID 65 (L): -0.985 -0.262 0.536 0.351 0.899 -0.289 RESID 66 (I): 4.319 -0.397 0.855 2.100 -2.475 0.710 RESID 67 (E): 3.368 -0.078 -0.002 -0.077 0.998 -0.252 RESID 68 (G): -3.684 ----- 0.435 0.093 ----- -0.250 RESID 69 (D): 1.310 -0.303 0.578 1.405 -1.247 0.473 RESID 70 (L): 0.768 0.148 ----- -1.265 0.854 -0.489 RESID 71 (P): ----- ----- 0.503 0.135 1.795 ----- RESID 72 (E): 2.942 0.596 ----- -1.661 1.982 0.197 RESID 73 (P): ----- 0.171 -0.555 -0.046 -0.060 ----- RESID 74 (K): 0.479 0.463 1.284 -0.825 1.309 -0.318 RESID 75 (K): 1.799 0.186 ----- -1.096 0.183 0.661 RESID 76 (V): -2.314 0.487 -0.087 -0.902 1.302 -0.658 RESID 77 (K): 3.467 0.232 ----- -4.434 1.051 -0.225 RESID 79 (P): ----- ----- -0.023 -0.474 -0.088 ----- DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 68 Average Difference: -0.213 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 66 Average Difference: -0.032 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 59 Average Difference: -0.175 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 72 Average Difference: -0.019 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 64 Average Difference: -0.190 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 68 Average Difference: 0.017 +/- 0.425 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 177.540 -1.200 RESID 2 (M): CA 56.327 56.327 57.546 -1.219 RESID 3 (A): N 124.076 124.076 121.064 3.012 RESID 3 (A): HA 4.281 4.281 4.161 0.120 RESID 3 (A): CA 53.025 53.025 53.375 -0.350 RESID 3 (A): CB 19.086 19.086 18.466 0.620 RESID 3 (A): H 8.326 8.326 7.517 0.809 RESID 4 (D): N 118.673 118.673 118.117 0.556 RESID 4 (D): HA 4.549 4.549 4.657 -0.108 RESID 4 (D): C 176.499 176.499 176.835 -0.336 RESID 4 (D): CA 54.797 54.797 54.512 0.285 RESID 4 (D): CB 41.188 41.188 41.022 0.166 RESID 4 (D): H 8.049 8.049 7.731 0.318 RESID 5 (R): N 120.383 120.383 120.628 -0.245 RESID 5 (R): HA 4.308 4.308 4.281 0.027 RESID 5 (R): C 176.469 176.469 176.600 -0.131 RESID 5 (R): CA 56.584 56.584 56.125 0.459 RESID 5 (R): CB 30.752 30.752 30.985 -0.233 RESID 5 (R): H 8.058 8.058 7.569 0.489 RESID 6 (V): N 120.669 120.669 119.410 1.259 RESID 6 (V): HA 4.059 4.059 4.244 -0.185 RESID 6 (V): C 176.285 176.285 176.332 -0.047 RESID 6 (V): CA 62.747 62.747 61.995 0.752 RESID 6 (V): CB 32.600 32.600 32.400 0.200 RESID 6 (V): H 8.020 8.020 8.187 -0.167 RESID 7 (L): N 125.547 125.547 123.940 1.607 RESID 7 (L): HA 4.362 4.362 4.519 -0.157 RESID 7 (L): C 177.360 177.360 177.147 0.213 RESID 7 (L): CA 55.196 55.196 55.503 -0.307 RESID 7 (L): CB 42.304 42.304 42.371 -0.067 RESID 7 (L): H 8.235 8.235 8.444 -0.209 RESID 8 (R): N 121.734 121.734 118.282 3.452 RESID 8 (R): HA 4.345 4.345 4.482 -0.137 RESID 8 (R): C 177.802 177.802 176.048 1.754 RESID 8 (R): CA 56.374 56.374 55.393 0.981 RESID 8 (R): CB 30.841 30.841 32.157 -1.316 RESID 8 (R): H 8.280 8.280 7.430 0.850 RESID 9 (G): N 109.647 109.647 108.881 0.766 RESID 9 (G): C 174.225 174.225 174.074 0.151 RESID 9 (G): CA 45.347 45.347 45.028 0.319 RESID 9 (G): H 8.354 8.354 8.382 -0.028 RESID 10 (S): N 115.620 115.620 116.112 -0.492 RESID 10 (S): HA 4.475 4.475 4.622 -0.147 RESID 10 (S): C 174.691 174.691 174.084 0.607 RESID 10 (S): CA 58.446 58.446 57.657 0.789 RESID 10 (S): CB 64.049 64.049 63.828 0.221 RESID 10 (S): H 8.185 8.185 7.822 0.363 RESID 11 (R): N 122.715 122.715 120.788 1.927 RESID 11 (R): HA 4.383 4.383 4.269 0.114 RESID 11 (R): C 176.278 176.278 175.633 0.645 RESID 11 (R): CA 56.181 56.181 56.602 -0.421 RESID 11 (R): CB 30.590 30.590 30.180 0.409 RESID 11 (R): H 8.386 8.386 8.302 0.084 RESID 12 (L): N 122.775 122.775 124.678 -1.903 RESID 12 (L): HA 4.371 4.371 4.859 -0.488 RESID 12 (L): C 176.823 176.823 175.981 0.842 RESID 12 (L): CA 55.429 55.429 53.392 2.037 RESID 12 (L): CB 42.347 42.347 43.920 -1.573 RESID 12 (L): H 8.217 8.217 8.271 -0.054 RESID 13 (G): N 109.772 109.772 108.630 1.142 RESID 13 (G): C 173.740 173.740 174.191 -0.451 RESID 13 (G): CA 45.250 45.250 45.526 -0.277 RESID 13 (G): H 8.338 8.338 8.364 -0.026 RESID 14 (A): N 123.692 123.692 125.349 -1.657 RESID 14 (A): HA 4.376 4.376 4.617 -0.240 RESID 14 (A): C 177.684 177.684 175.595 2.089 RESID 14 (A): CA 52.454 52.454 51.654 0.800 RESID 14 (A): CB 19.439 19.439 21.554 -2.115 RESID 14 (A): H 8.047 8.047 8.060 -0.013 RESID 15 (V): N 118.835 118.835 118.373 0.462 RESID 15 (V): HA 4.138 4.138 4.286 -0.148 RESID 15 (V): C 175.925 175.925 175.903 0.022 RESID 15 (V): CA 62.021 62.021 61.712 0.309 RESID 15 (V): CB 33.019 33.019 32.381 0.638 RESID 15 (V): H 8.042 8.042 8.666 -0.624 RESID 16 (S): N 118.794 118.794 114.266 4.528 RESID 16 (S): HA 4.475 4.475 3.970 0.505 RESID 16 (S): C 174.069 174.069 174.033 0.036 RESID 16 (S): CA 57.828 57.828 59.204 -1.376 RESID 16 (S): CB 64.013 64.013 61.407 2.606 RESID 16 (S): H 8.219 8.219 8.438 -0.219 RESID 17 (Y): N 122.260 122.260 117.577 4.683 RESID 17 (Y): HA 4.652 4.652 4.764 -0.112 RESID 17 (Y): H 8.199 8.199 7.433 0.766 RESID 18 (E): N 121.782 121.782 119.774 2.008 RESID 18 (E): HA 4.327 4.327 4.366 -0.039 RESID 18 (E): C 176.661 176.661 175.280 1.381 RESID 18 (E): CA 56.717 56.717 56.739 -0.022 RESID 18 (E): CB 30.423 30.423 30.398 0.026 RESID 18 (E): H 8.383 8.383 7.463 0.920 RESID 19 (T): N 114.132 114.132 114.211 -0.079 RESID 19 (T): HA 4.325 4.325 3.794 0.531 RESID 19 (T): C 174.397 174.397 173.365 1.032 RESID 19 (T): CA 62.085 62.085 63.038 -0.953 RESID 19 (T): CB 69.671 69.671 68.361 1.310 RESID 19 (T): H 8.079 8.079 7.470 0.609 RESID 20 (D): N 122.401 122.401 123.277 -0.876 RESID 20 (D): HA 4.628 4.628 4.953 -0.325 RESID 20 (D): C 176.376 176.376 174.953 1.423 RESID 20 (D): CA 54.433 54.433 54.033 0.400 RESID 20 (D): CB 41.196 41.196 42.949 -1.753 RESID 20 (D): H 8.321 8.321 8.118 0.203 RESID 21 (R): N 121.010 121.010 122.120 -1.110 RESID 21 (R): HA 4.299 4.299 4.674 -0.375 RESID 21 (R): C 176.202 176.202 174.740 1.462 RESID 21 (R): CA 56.330 56.330 55.211 1.119 RESID 21 (R): CB 30.620 30.620 32.149 -1.529 RESID 21 (R): H 8.189 8.189 8.801 -0.612 RESID 22 (N): N 118.684 118.684 118.010 0.674 RESID 22 (N): HA 4.665 4.665 4.687 -0.022 RESID 22 (N): CA 53.427 53.427 53.123 0.304 RESID 22 (N): CB 38.740 38.740 39.357 -0.617 RESID 22 (N): H 8.373 8.373 8.486 -0.113 RESID 24 (D): N 120.787 120.787 116.571 4.216 RESID 24 (D): HA 4.579 4.579 4.628 -0.049 RESID 24 (D): C 176.115 176.115 175.124 0.991 RESID 24 (D): CA 54.648 54.648 52.982 1.666 RESID 24 (D): CB 41.104 41.104 42.700 -1.596 RESID 24 (D): H 8.309 8.309 8.070 0.239 RESID 25 (L): N 121.597 121.597 121.537 0.060 RESID 25 (L): HA 4.347 4.347 4.048 0.299 RESID 25 (L): C 176.751 176.751 175.339 1.412 RESID 25 (L): CA 54.849 54.849 54.937 -0.088 RESID 25 (L): CB 42.389 42.389 42.214 0.175 RESID 25 (L): H 8.070 8.070 8.308 -0.238 RESID 26 (A): N 125.667 125.667 121.994 3.673 RESID 26 (A): HA 4.580 4.580 5.130 -0.550 RESID 26 (A): CA 50.520 50.520 49.609 0.910 RESID 26 (A): CB 18.271 18.271 21.096 -2.825 RESID 26 (A): H 8.084 8.084 7.858 0.226 RESID 27 (P): HA 4.445 4.445 4.609 -0.164 RESID 27 (P): C 176.611 176.611 175.850 0.761 RESID 27 (P): CA 63.123 63.123 63.456 -0.333 RESID 27 (P): CB 32.032 32.032 32.215 -0.183 RESID 28 (R): N 120.415 120.415 119.869 0.546 RESID 28 (R): HA 4.590 4.590 5.003 -0.413 RESID 28 (R): C 176.078 176.078 175.352 0.726 RESID 28 (R): CA 55.478 55.478 54.506 0.972 RESID 28 (R): CB 32.064 32.064 33.730 -1.666 RESID 28 (R): H 8.304 8.304 8.075 0.229 RESID 29 (Q): N 119.910 119.910 119.613 0.297 RESID 29 (Q): HA 4.607 4.607 4.660 -0.053 RESID 29 (Q): C 174.364 174.364 174.777 -0.413 RESID 29 (Q): CA 54.864 54.864 55.001 -0.137 RESID 29 (Q): CB 31.310 31.310 31.694 -0.384 RESID 29 (Q): H 8.740 8.740 8.996 -0.256 RESID 30 (I): N 122.866 122.866 126.379 -3.513 RESID 30 (I): HA 4.607 4.607 4.564 0.043 RESID 30 (I): C 175.085 175.085 175.348 -0.263 RESID 30 (I): CA 59.582 59.582 59.244 0.338 RESID 30 (I): CB 38.900 38.900 36.008 2.892 RESID 30 (I): H 8.423 8.423 8.942 -0.519 RESID 31 (A): N 131.578 131.578 132.108 -0.530 RESID 31 (A): HA 4.580 4.580 5.322 -0.742 RESID 31 (A): C 174.794 174.794 176.247 -1.453 RESID 31 (A): CA 50.483 50.483 50.008 0.475 RESID 31 (A): CB 23.290 23.290 21.907 1.383 RESID 31 (A): H 8.805 8.805 8.901 -0.096 RESID 32 (R): N 120.518 120.518 121.462 -0.944 RESID 32 (R): HA 5.457 5.457 5.554 -0.097 RESID 32 (R): C 173.912 173.912 175.778 -1.866 RESID 32 (R): CA 54.364 54.364 54.819 -0.455 RESID 32 (R): CB 33.477 33.477 33.120 0.357 RESID 32 (R): H 8.285 8.285 9.015 -0.730 RESID 33 (Y): N 120.036 120.036 119.098 0.938 RESID 33 (Y): HA 5.015 5.015 5.200 -0.185 RESID 33 (Y): H 8.908 8.908 9.423 -0.515 RESID 34 (R): N 121.138 121.138 123.632 -2.494 RESID 34 (R): HA 5.830 5.830 5.216 0.614 RESID 34 (R): CA 54.008 54.008 54.616 -0.608 RESID 34 (R): CB 34.196 34.196 33.563 0.633 RESID 34 (R): H 8.932 8.932 9.184 -0.252 RESID 35 (T): N 119.525 119.525 119.966 -0.441 RESID 35 (T): HA 5.060 5.060 4.545 0.515 RESID 35 (T): CA 61.364 61.364 61.322 0.042 RESID 35 (T): CB 70.537 70.537 69.874 0.663 RESID 35 (T): H 9.579 9.579 8.953 0.626 RESID 36 (D): N 120.847 120.847 118.968 1.879 RESID 36 (D): HA 4.492 4.492 4.598 -0.105 RESID 36 (D): C 176.203 176.203 176.656 -0.453 RESID 36 (D): CA 57.693 57.693 56.154 1.538 RESID 36 (D): CB 40.824 40.824 40.863 -0.039 RESID 36 (D): H 9.591 9.591 8.688 0.903 RESID 37 (N): N 114.763 114.763 117.312 -2.549 RESID 37 (N): HA 4.717 4.717 4.805 -0.088 RESID 37 (N): C 176.169 176.169 176.136 0.033 RESID 37 (N): CA 52.621 52.621 52.136 0.485 RESID 37 (N): CB 37.567 37.567 38.830 -1.263 RESID 37 (N): H 7.840 7.840 7.624 0.216 RESID 38 (G): N 108.761 108.761 108.567 0.194 RESID 38 (G): C 174.400 174.400 174.595 -0.195 RESID 38 (G): CA 45.100 45.100 45.540 -0.440 RESID 38 (G): H 8.529 8.529 7.756 0.773 RESID 39 (E): N 120.688 120.688 122.065 -1.377 RESID 39 (E): HA 4.123 4.123 4.295 -0.172 RESID 39 (E): C 174.240 174.240 175.829 -1.589 RESID 39 (E): CA 57.736 57.736 55.768 1.968 RESID 39 (E): CB 31.146 31.146 30.084 1.062 RESID 39 (E): H 7.169 7.169 8.014 -0.845 RESID 40 (E): N 118.428 118.428 124.701 -6.273 RESID 40 (E): HA 5.611 5.611 5.305 0.306 RESID 40 (E): C 175.971 175.971 175.576 0.395 RESID 40 (E): CA 54.260 54.260 55.436 -1.176 RESID 40 (E): CB 33.358 33.358 31.556 1.802 RESID 40 (E): H 7.904 7.904 8.643 -0.739 RESID 41 (F): N 119.780 119.780 123.966 -4.186 RESID 41 (F): HA 4.748 4.748 4.875 -0.127 RESID 41 (F): H 9.195 9.195 9.198 -0.003 RESID 42 (E): N 121.875 121.875 119.814 2.061 RESID 42 (E): HA 5.099 5.099 5.009 0.090 RESID 42 (E): C 176.519 176.519 175.742 0.777 RESID 42 (E): CA 55.311 55.311 55.637 -0.326 RESID 42 (E): CB 31.526 31.526 30.821 0.705 RESID 42 (E): H 8.750 8.750 8.720 0.030 RESID 43 (V): N 127.451 127.451 125.100 2.351 RESID 43 (V): HA 4.471 4.471 4.420 0.051 RESID 43 (V): CA 59.164 59.164 58.596 0.568 RESID 43 (V): CB 36.059 36.059 33.283 2.776 RESID 43 (V): H 9.404 9.404 9.237 0.167 RESID 44 (P): HA 5.188 5.188 4.712 0.476 RESID 44 (P): C 176.234 176.234 175.819 0.415 RESID 44 (P): CA 61.310 61.310 62.465 -1.155 RESID 44 (P): CB 32.386 32.386 32.035 0.351 RESID 45 (F): N 119.984 119.984 123.754 -3.770 RESID 45 (F): HA 4.597 4.597 4.686 -0.089 RESID 45 (F): H 8.904 8.904 8.995 -0.091 RESID 46 (A): N 123.127 123.127 125.648 -2.521 RESID 46 (A): HA 4.457 4.457 4.353 0.104 RESID 46 (A): C 178.306 178.306 178.014 0.292 RESID 46 (A): CA 52.310 52.310 51.125 1.185 RESID 46 (A): CB 19.768 19.768 20.651 -0.883 RESID 46 (A): H 8.698 8.698 8.213 0.485 RESID 47 (D): N 119.553 119.553 120.450 -0.897 RESID 47 (D): HA 4.317 4.317 4.384 -0.067 RESID 47 (D): C 175.925 175.925 177.079 -1.154 RESID 47 (D): CA 56.533 56.533 56.674 -0.141 RESID 47 (D): CB 40.999 40.999 41.036 -0.037 RESID 47 (D): H 8.581 8.581 8.525 0.056 RESID 48 (D): N 115.591 115.591 118.207 -2.616 RESID 48 (D): HA 4.559 4.559 4.610 -0.051 RESID 48 (D): C 175.786 175.786 175.840 -0.054 RESID 48 (D): CA 53.108 53.108 54.466 -1.358 RESID 48 (D): CB 40.032 40.032 41.226 -1.194 RESID 48 (D): H 8.267 8.267 8.534 -0.267 RESID 49 (A): N 122.557 122.557 121.254 1.303 RESID 49 (A): HA 4.372 4.372 4.680 -0.308 RESID 49 (A): C 177.382 177.382 175.095 2.287 RESID 49 (A): CA 52.025 52.025 51.386 0.639 RESID 49 (A): CB 20.826 20.826 21.532 -0.706 RESID 49 (A): H 7.406 7.406 7.636 -0.230 RESID 50 (E): N 120.785 120.785 116.590 4.195 RESID 50 (E): HA 4.223 4.223 4.445 -0.222 RESID 50 (E): C 175.524 175.524 174.743 0.781 RESID 50 (E): CA 55.425 55.425 54.809 0.616 RESID 50 (E): CB 30.153 30.153 31.996 -1.843 RESID 50 (E): H 8.220 8.220 8.361 -0.141 RESID 51 (I): N 127.057 127.057 121.139 5.918 RESID 51 (I): HA 3.512 3.512 3.571 -0.059 RESID 51 (I): CA 57.945 57.945 57.431 0.514 RESID 51 (I): CB 37.480 37.480 36.063 1.417 RESID 51 (I): H 8.182 8.182 8.190 -0.008 RESID 52 (P): HA 4.714 4.714 4.607 0.107 RESID 52 (P): C 177.921 177.921 178.565 -0.644 RESID 52 (P): CA 62.258 62.258 62.444 -0.186 RESID 52 (P): CB 32.985 32.985 33.109 -0.124 RESID 53 (G): N 107.334 107.334 107.647 -0.313 RESID 53 (G): C 174.372 174.372 174.311 0.061 RESID 53 (G): CA 46.713 46.713 47.055 -0.342 RESID 53 (G): H 8.894 8.894 8.903 -0.009 RESID 54 (T): N 110.577 110.577 109.609 0.968 RESID 54 (T): HA 5.668 5.668 5.109 0.559 RESID 54 (T): C 172.778 172.778 173.162 -0.384 RESID 54 (T): CA 59.297 59.297 60.747 -1.450 RESID 54 (T): CB 72.778 72.778 71.743 1.035 RESID 54 (T): H 7.669 7.669 7.672 -0.003 RESID 55 (W): N 120.997 120.997 122.447 -1.450 RESID 55 (W): HA 4.450 4.450 4.801 -0.351 RESID 55 (W): C 174.283 174.283 173.635 0.648 RESID 55 (W): CA 56.208 56.208 56.806 -0.598 RESID 55 (W): CB 31.498 31.498 32.458 -0.960 RESID 55 (W): H 8.175 8.175 9.009 -0.834 RESID 56 (L): N 130.472 130.472 125.582 4.890 RESID 56 (L): HA 4.187 4.187 4.165 0.022 RESID 56 (L): C 175.164 175.164 176.446 -1.282 RESID 56 (L): CA 54.689 54.689 55.523 -0.834 RESID 56 (L): CB 39.940 39.940 42.110 -2.170 RESID 56 (L): H 7.372 7.372 7.731 -0.359 RESID 57 (C): N 125.569 125.569 126.087 -0.518 RESID 57 (C): HA 4.304 4.304 4.606 -0.302 RESID 57 (C): CA 59.968 59.968 57.747 2.221 RESID 57 (C): CB 29.133 29.133 30.070 -0.937 RESID 57 (C): H 8.121 8.121 8.814 -0.693 RESID 58 (R): HA 3.998 3.998 3.820 0.178 RESID 58 (R): C 175.571 175.571 176.454 -0.883 RESID 58 (R): CA 58.250 58.250 58.539 -0.289 RESID 58 (R): CB 29.992 29.992 29.613 0.379 RESID 59 (N): N 114.999 114.999 116.141 -1.142 RESID 59 (N): HA 4.624 4.624 4.557 0.067 RESID 59 (N): C 175.929 175.929 175.920 0.009 RESID 59 (N): CA 52.391 52.391 53.152 -0.761 RESID 59 (N): CB 37.672 37.672 38.376 -0.704 RESID 59 (N): H 6.928 6.928 6.912 0.016 RESID 60 (G): N 107.329 107.329 106.346 0.983 RESID 60 (G): C 173.345 173.345 173.450 -0.105 RESID 60 (G): CA 45.277 45.277 45.054 0.223 RESID 60 (G): H 8.230 8.230 7.854 0.376 RESID 61 (M): N 118.228 118.228 119.181 -0.953 RESID 61 (M): HA 4.548 4.548 4.707 -0.159 RESID 61 (M): C 174.356 174.356 174.648 -0.292 RESID 61 (M): CA 54.209 54.209 52.934 1.275 RESID 61 (M): CB 35.036 35.036 35.416 -0.381 RESID 61 (M): H 7.399 7.399 7.513 -0.114 RESID 62 (E): N 121.898 121.898 123.418 -1.520 RESID 62 (E): HA 4.511 4.511 4.176 0.335 RESID 62 (E): CA 56.573 56.573 56.705 -0.131 RESID 62 (E): CB 30.516 30.516 29.727 0.789 RESID 62 (E): H 8.736 8.736 8.778 -0.042 RESID 63 (G): N 116.874 116.874 114.216 2.658 RESID 63 (G): C 172.166 172.166 173.376 -1.210 RESID 63 (G): CA 44.281 44.281 44.555 -0.274 RESID 63 (G): H 9.780 9.780 8.694 1.086 RESID 64 (T): N 116.937 116.937 119.885 -2.948 RESID 64 (T): HA 5.059 5.059 4.851 0.208 RESID 64 (T): C 174.688 174.688 174.295 0.393 RESID 64 (T): CA 61.917 61.917 62.059 -0.142 RESID 64 (T): CB 70.939 70.939 71.177 -0.238 RESID 64 (T): H 8.816 8.816 8.867 -0.051 RESID 65 (L): N 129.791 129.791 130.735 -0.944 RESID 65 (L): HA 3.785 3.785 4.108 -0.323 RESID 65 (L): C 176.585 176.585 175.920 0.665 RESID 65 (L): CA 56.115 56.115 55.386 0.729 RESID 65 (L): CB 43.242 43.242 42.242 1.000 RESID 65 (L): H 8.185 8.185 8.561 -0.376 RESID 66 (I): N 127.678 127.678 123.244 4.434 RESID 66 (I): HA 4.128 4.128 4.628 -0.500 RESID 66 (I): C 175.698 175.698 173.945 1.753 RESID 66 (I): CA 60.945 60.945 58.912 2.033 RESID 66 (I): CB 38.591 38.591 42.082 -3.491 RESID 66 (I): H 8.712 8.712 8.174 0.538 RESID 67 (E): N 126.146 126.146 121.834 4.312 RESID 67 (E): HA 4.309 4.309 4.621 -0.312 RESID 67 (E): C 176.557 176.557 176.618 -0.061 RESID 67 (E): CA 56.551 56.551 55.614 0.937 RESID 67 (E): CB 31.051 31.051 32.405 -1.354 RESID 67 (E): H 8.389 8.389 8.467 -0.078 RESID 68 (G): N 109.660 109.660 109.610 0.050 RESID 68 (G): C 173.461 173.461 174.244 -0.783 RESID 68 (G): CA 45.184 45.184 45.698 -0.514 RESID 68 (G): H 8.336 8.336 8.503 -0.167 RESID 69 (D): N 120.238 120.238 117.901 2.337 RESID 69 (D): HA 4.626 4.626 4.811 -0.185 RESID 69 (D): C 175.943 175.943 175.138 0.805 RESID 69 (D): CA 54.172 54.172 53.145 1.027 RESID 69 (D): CB 41.340 41.340 42.932 -1.592 RESID 69 (D): H 8.230 8.230 7.880 0.350 RESID 70 (L): N 123.251 123.251 122.544 0.707 RESID 70 (L): HA 4.617 4.617 4.501 0.116 RESID 70 (L): CA 52.960 52.960 54.252 -1.292 RESID 70 (L): CB 42.082 42.082 42.099 -0.017 RESID 70 (L): H 8.119 8.119 8.292 -0.173 RESID 71 (P): C 176.637 176.637 176.060 0.577 RESID 71 (P): CA 62.920 62.920 62.208 0.712 RESID 71 (P): CB 32.045 32.045 30.378 1.667 RESID 72 (E): N 121.854 121.854 118.448 3.406 RESID 72 (E): HA 4.536 4.536 4.046 0.490 RESID 72 (E): CA 54.700 54.700 56.678 -1.978 RESID 72 (E): CB 29.932 29.932 28.368 1.564 RESID 72 (E): H 8.292 8.292 8.060 0.232 RESID 73 (P): HA 4.432 4.432 4.502 -0.070 RESID 73 (P): C 177.042 177.042 175.847 1.195 RESID 73 (P): CA 63.552 63.552 63.279 0.273 RESID 73 (P): CB 32.034 32.034 30.495 1.538 RESID 74 (K): N 120.562 120.562 120.636 -0.074 RESID 74 (K): HA 4.284 4.284 4.329 -0.045 RESID 74 (K): C 176.581 176.581 176.677 -0.096 RESID 74 (K): CA 56.258 56.258 56.036 0.222 RESID 74 (K): CB 32.876 32.876 34.015 -1.139 RESID 74 (K): H 8.336 8.336 8.203 0.133 RESID 75 (K): N 122.512 122.512 121.576 0.936 RESID 75 (K): HA 4.358 4.358 4.278 0.080 RESID 75 (K): CA 56.163 56.163 56.416 -0.254 RESID 75 (K): CB 33.111 33.111 32.346 0.765 RESID 75 (K): H 8.208 8.208 8.033 0.175 RESID 76 (V): N 121.638 121.638 119.117 2.521 RESID 76 (V): HA 4.116 4.116 4.118 -0.002 RESID 76 (V): C 175.802 175.802 175.235 0.567 RESID 76 (V): CA 62.002 62.002 62.494 -0.492 RESID 76 (V): CB 33.053 33.053 32.697 0.357 RESID 76 (V): H 8.076 8.076 8.254 -0.178 RESID 77 (K): N 127.091 127.091 125.062 2.029 RESID 77 (K): HA 4.639 4.639 4.734 -0.095 RESID 77 (K): CA 53.971 53.971 53.513 0.458 RESID 77 (K): CB 32.666 32.666 35.376 -2.710 RESID 77 (K): H 8.383 8.383 8.441 -0.058 RESID 79 (P): C 176.060 176.060 177.277 -1.217 RESID 79 (P): CA 63.267 63.267 63.012 0.255 RESID 79 (P): CB 31.907 31.907 32.252 -0.345 N HA C CA CB H RESID 3 (A): 3.012 0.120 ----- -0.350 0.620 0.809 RESID 4 (D): 0.556 -0.108 -0.336 0.285 0.166 0.318 RESID 5 (R): -0.245 0.027 -0.131 0.459 -0.233 0.489 RESID 6 (V): 1.259 -0.185 -0.047 0.752 0.200 -0.167 RESID 7 (L): 1.607 -0.157 0.213 -0.307 -0.067 -0.209 RESID 8 (R): 3.452 -0.137 1.754 0.981 -1.316 0.850 RESID 9 (G): 0.766 ----- 0.151 0.319 ----- -0.028 RESID 10 (S): -0.492 -0.147 0.607 0.789 0.221 0.363 RESID 11 (R): 1.927 0.114 0.645 -0.421 0.409 0.084 RESID 12 (L): -1.903 -0.488 0.842 2.037 -1.573 -0.054 RESID 13 (G): 1.142 ----- -0.451 -0.277 ----- -0.026 RESID 14 (A): -1.657 -0.240 2.089 0.800 -2.115 -0.013 RESID 15 (V): 0.462 -0.148 0.022 0.309 0.638 -0.624 RESID 16 (S): 4.528 0.505 0.036 -1.376 2.606 -0.219 RESID 17 (Y): 4.683 -0.112 ----- ----- ----- 0.766 RESID 18 (E): 2.008 -0.039 1.381 -0.022 0.026 0.920 RESID 19 (T): -0.079 0.531 1.032 -0.953 1.310 0.609 RESID 20 (D): -0.876 -0.325 1.423 0.400 -1.753 0.203 RESID 21 (R): -1.110 -0.375 1.462 1.119 -1.529 -0.612 RESID 22 (N): 0.674 -0.022 ----- 0.304 -0.617 -0.113 RESID 24 (D): 4.216 -0.049 0.991 1.666 -1.596 0.239 RESID 25 (L): 0.060 0.299 1.412 -0.088 0.175 -0.238 RESID 26 (A): 3.673 -0.550 ----- 0.910 -2.825 0.226 RESID 27 (P): ----- -0.164 0.761 -0.333 -0.183 ----- RESID 28 (R): 0.546 -0.413 0.726 0.972 -1.666 0.229 RESID 29 (Q): 0.297 -0.053 -0.413 -0.137 -0.384 -0.256 RESID 30 (I): -3.513 0.043 -0.263 0.338 2.892 -0.519 RESID 31 (A): -0.530 -0.742 -1.453 0.475 1.383 -0.096 RESID 32 (R): -0.944 -0.097 -1.866 -0.455 0.357 -0.730 RESID 33 (Y): 0.938 -0.185 ----- ----- ----- -0.515 RESID 34 (R): -2.494 0.614 ----- -0.608 0.633 -0.252 RESID 35 (T): -0.441 0.515 ----- 0.042 0.663 0.626 RESID 36 (D): 1.879 -0.105 -0.453 1.538 -0.039 0.903 RESID 37 (N): -2.549 -0.088 0.033 0.485 -1.263 0.216 RESID 38 (G): 0.194 ----- -0.195 -0.440 ----- 0.773 RESID 39 (E): -1.377 -0.172 -1.589 1.968 1.062 -0.845 RESID 40 (E): -6.273 0.306 0.395 -1.176 1.802 -0.739 RESID 41 (F): -4.186 -0.127 ----- ----- ----- -0.003 RESID 42 (E): 2.061 0.090 0.777 -0.326 0.705 0.030 RESID 43 (V): 2.351 0.051 ----- 0.568 2.776 0.167 RESID 44 (P): ----- 0.476 0.415 -1.155 0.351 ----- RESID 45 (F): -3.770 -0.089 ----- ----- ----- -0.091 RESID 46 (A): -2.521 0.104 0.292 1.185 -0.883 0.485 RESID 47 (D): -0.897 -0.067 -1.154 -0.141 -0.037 0.056 RESID 48 (D): -2.616 -0.051 -0.054 -1.358 -1.194 -0.267 RESID 49 (A): 1.303 -0.308 2.287 0.639 -0.706 -0.230 RESID 50 (E): 4.195 -0.222 0.781 0.616 -1.843 -0.141 RESID 51 (I): 5.918 -0.059 ----- 0.514 1.417 -0.008 RESID 52 (P): ----- 0.107 -0.644 -0.186 -0.124 ----- RESID 53 (G): -0.313 ----- 0.061 -0.342 ----- -0.009 RESID 54 (T): 0.968 0.559 -0.384 -1.450 1.035 -0.003 RESID 55 (W): -1.450 -0.351 0.648 -0.598 -0.960 -0.834 RESID 56 (L): 4.890 0.022 -1.282 -0.834 -2.170 -0.359 RESID 57 (C): -0.518 -0.302 ----- 2.221 -0.937 -0.693 RESID 58 (R): ----- 0.178 -0.883 -0.289 0.379 ----- RESID 59 (N): -1.142 0.067 0.009 -0.761 -0.704 0.016 RESID 60 (G): 0.983 ----- -0.105 0.223 ----- 0.376 RESID 61 (M): -0.953 -0.159 -0.292 1.275 -0.381 -0.114 RESID 62 (E): -1.520 0.335 ----- -0.131 0.789 -0.042 RESID 63 (G): 2.658 ----- -1.210 -0.274 ----- 1.086 RESID 64 (T): -2.948 0.208 0.393 -0.142 -0.238 -0.051 RESID 65 (L): -0.944 -0.323 0.665 0.729 1.000 -0.376 RESID 66 (I): 4.434 -0.500 1.753 2.033 -3.491 0.538 RESID 67 (E): 4.312 -0.312 -0.061 0.937 -1.354 -0.078 RESID 68 (G): 0.050 ----- -0.783 -0.514 ----- -0.167 RESID 69 (D): 2.337 -0.185 0.805 1.027 -1.592 0.350 RESID 70 (L): 0.707 0.116 ----- -1.292 -0.017 -0.173 RESID 71 (P): ----- ----- 0.577 0.712 1.667 ----- RESID 72 (E): 3.406 0.490 ----- -1.978 1.564 0.232 RESID 73 (P): ----- -0.070 1.195 0.273 1.538 ----- RESID 74 (K): -0.074 -0.045 -0.096 0.222 -1.139 0.133 RESID 75 (K): 0.936 0.080 ----- -0.254 0.765 0.175 RESID 76 (V): 2.521 -0.002 0.567 -0.492 0.357 -0.178 RESID 77 (K): 2.029 -0.095 ----- 0.458 -2.710 -0.058 RESID 79 (P): ----- ----- -1.217 0.255 -0.345 ----- DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 68 Average Difference: -0.524 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 66 Average Difference: 0.037 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 59 Average Difference: -0.180 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 72 Average Difference: -0.141 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 64 Average Difference: 0.132 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: -0.031 +/- 0.439 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.376 -0.036 RESID 2 (M): CA 56.327 56.327 55.830 0.497 RESID 3 (A): N 124.076 124.076 123.581 0.495 RESID 3 (A): HA 4.281 4.281 3.964 0.317 RESID 3 (A): CA 53.025 53.025 52.025 1.000 RESID 3 (A): CB 19.086 19.086 18.851 0.235 RESID 3 (A): H 8.326 8.326 7.882 0.444 RESID 4 (D): N 118.673 118.673 118.934 -0.261 RESID 4 (D): HA 4.549 4.549 4.393 0.156 RESID 4 (D): C 176.499 176.499 175.169 1.330 RESID 4 (D): CA 54.797 54.797 54.797 0.000 RESID 4 (D): CB 41.188 41.188 41.677 -0.489 RESID 4 (D): H 8.049 8.049 8.503 -0.454 RESID 5 (R): N 120.383 120.383 120.349 0.034 RESID 5 (R): HA 4.308 4.308 4.561 -0.253 RESID 5 (R): C 176.469 176.469 175.563 0.906 RESID 5 (R): CA 56.584 56.584 56.442 0.142 RESID 5 (R): CB 30.752 30.752 30.408 0.344 RESID 5 (R): H 8.058 8.058 8.334 -0.276 RESID 6 (V): N 120.669 120.669 122.227 -1.558 RESID 6 (V): HA 4.059 4.059 4.290 -0.231 RESID 6 (V): C 176.285 176.285 175.587 0.698 RESID 6 (V): CA 62.747 62.747 61.145 1.602 RESID 6 (V): CB 32.600 32.600 35.915 -3.315 RESID 6 (V): H 8.020 8.020 7.959 0.061 RESID 7 (L): N 125.547 125.547 119.392 6.155 RESID 7 (L): HA 4.362 4.362 4.386 -0.024 RESID 7 (L): C 177.360 177.360 176.127 1.233 RESID 7 (L): CA 55.196 55.196 55.746 -0.550 RESID 7 (L): CB 42.304 42.304 41.536 0.768 RESID 7 (L): H 8.235 8.235 8.529 -0.294 RESID 8 (R): N 121.734 121.734 117.309 4.425 RESID 8 (R): HA 4.345 4.345 4.738 -0.393 RESID 8 (R): C 177.802 177.802 177.579 0.223 RESID 8 (R): CA 56.374 56.374 53.903 2.471 RESID 8 (R): CB 30.841 30.841 32.780 -1.939 RESID 8 (R): H 8.280 8.280 7.167 1.113 RESID 9 (G): N 109.647 109.647 110.281 -0.634 RESID 9 (G): C 174.225 174.225 176.309 -2.084 RESID 9 (G): CA 45.347 45.347 46.952 -1.605 RESID 9 (G): H 8.354 8.354 8.865 -0.511 RESID 10 (S): N 115.620 115.620 118.881 -3.261 RESID 10 (S): HA 4.475 4.475 4.106 0.369 RESID 10 (S): C 174.691 174.691 174.577 0.114 RESID 10 (S): CA 58.446 58.446 59.800 -1.354 RESID 10 (S): CB 64.049 64.049 63.490 0.559 RESID 10 (S): H 8.185 8.185 8.227 -0.042 RESID 11 (R): N 122.715 122.715 122.408 0.307 RESID 11 (R): HA 4.383 4.383 4.352 0.031 RESID 11 (R): C 176.278 176.278 174.280 1.998 RESID 11 (R): CA 56.181 56.181 55.348 0.833 RESID 11 (R): CB 30.590 30.590 30.956 -0.366 RESID 11 (R): H 8.386 8.386 7.397 0.989 RESID 12 (L): N 122.775 122.775 125.237 -2.462 RESID 12 (L): HA 4.371 4.371 4.349 0.022 RESID 12 (L): C 176.823 176.823 177.726 -0.903 RESID 12 (L): CA 55.429 55.429 55.950 -0.521 RESID 12 (L): CB 42.347 42.347 42.437 -0.090 RESID 12 (L): H 8.217 8.217 8.636 -0.419 RESID 13 (G): N 109.772 109.772 111.123 -1.351 RESID 13 (G): C 173.740 173.740 172.853 0.887 RESID 13 (G): CA 45.250 45.250 45.322 -0.072 RESID 13 (G): H 8.338 8.338 8.200 0.138 RESID 14 (A): N 123.692 123.692 123.027 0.665 RESID 14 (A): HA 4.376 4.376 4.680 -0.304 RESID 14 (A): C 177.684 177.684 177.001 0.683 RESID 14 (A): CA 52.454 52.454 52.105 0.349 RESID 14 (A): CB 19.439 19.439 19.184 0.255 RESID 14 (A): H 8.047 8.047 8.204 -0.157 RESID 15 (V): N 118.835 118.835 117.333 1.502 RESID 15 (V): HA 4.138 4.138 4.250 -0.112 RESID 15 (V): C 175.925 175.925 175.432 0.493 RESID 15 (V): CA 62.021 62.021 61.652 0.369 RESID 15 (V): CB 33.019 33.019 32.636 0.383 RESID 15 (V): H 8.042 8.042 7.759 0.283 RESID 16 (S): N 118.794 118.794 118.984 -0.190 RESID 16 (S): HA 4.475 4.475 4.817 -0.342 RESID 16 (S): C 174.069 174.069 173.520 0.549 RESID 16 (S): CA 57.828 57.828 57.789 0.039 RESID 16 (S): CB 64.013 64.013 63.706 0.307 RESID 16 (S): H 8.219 8.219 8.244 -0.025 RESID 17 (Y): N 122.260 122.260 120.647 1.613 RESID 17 (Y): HA 4.652 4.652 4.256 0.396 RESID 17 (Y): H 8.199 8.199 8.570 -0.371 RESID 18 (E): N 121.782 121.782 121.613 0.169 RESID 18 (E): HA 4.327 4.327 4.644 -0.317 RESID 18 (E): C 176.661 176.661 175.495 1.166 RESID 18 (E): CA 56.717 56.717 55.677 1.040 RESID 18 (E): CB 30.423 30.423 30.716 -0.293 RESID 18 (E): H 8.383 8.383 8.464 -0.081 RESID 19 (T): N 114.132 114.132 119.266 -5.134 RESID 19 (T): HA 4.325 4.325 4.639 -0.314 RESID 19 (T): C 174.397 174.397 173.987 0.410 RESID 19 (T): CA 62.085 62.085 63.116 -1.031 RESID 19 (T): CB 69.671 69.671 69.521 0.150 RESID 19 (T): H 8.079 8.079 8.225 -0.146 RESID 20 (D): N 122.401 122.401 123.310 -0.909 RESID 20 (D): HA 4.628 4.628 4.795 -0.167 RESID 20 (D): C 176.376 176.376 174.960 1.416 RESID 20 (D): CA 54.433 54.433 53.463 0.970 RESID 20 (D): CB 41.196 41.196 42.496 -1.300 RESID 20 (D): H 8.321 8.321 8.472 -0.151 RESID 21 (R): N 121.010 121.010 122.193 -1.183 RESID 21 (R): HA 4.299 4.299 4.743 -0.444 RESID 21 (R): C 176.202 176.202 174.842 1.360 RESID 21 (R): CA 56.330 56.330 55.989 0.341 RESID 21 (R): CB 30.620 30.620 31.415 -0.795 RESID 21 (R): H 8.189 8.189 8.505 -0.316 RESID 22 (N): N 118.684 118.684 122.089 -3.405 RESID 22 (N): HA 4.665 4.665 4.684 -0.019 RESID 22 (N): CA 53.427 53.427 52.065 1.362 RESID 22 (N): CB 38.740 38.740 39.331 -0.591 RESID 22 (N): H 8.373 8.373 8.376 -0.003 RESID 24 (D): N 120.787 120.787 118.448 2.339 RESID 24 (D): HA 4.579 4.579 4.511 0.068 RESID 24 (D): C 176.115 176.115 176.484 -0.369 RESID 24 (D): CA 54.648 54.648 54.411 0.237 RESID 24 (D): CB 41.104 41.104 41.654 -0.550 RESID 24 (D): H 8.309 8.309 8.442 -0.133 RESID 25 (L): N 121.597 121.597 121.469 0.128 RESID 25 (L): HA 4.347 4.347 4.175 0.172 RESID 25 (L): C 176.751 176.751 176.250 0.501 RESID 25 (L): CA 54.849 54.849 55.284 -0.435 RESID 25 (L): CB 42.389 42.389 40.248 2.141 RESID 25 (L): H 8.070 8.070 8.332 -0.262 RESID 26 (A): N 125.667 125.667 129.471 -3.804 RESID 26 (A): HA 4.580 4.580 4.807 -0.227 RESID 26 (A): CA 50.520 50.520 50.062 0.458 RESID 26 (A): CB 18.271 18.271 20.844 -2.573 RESID 26 (A): H 8.084 8.084 7.965 0.119 RESID 27 (P): HA 4.445 4.445 4.612 -0.167 RESID 27 (P): C 176.611 176.611 175.687 0.924 RESID 27 (P): CA 63.123 63.123 62.979 0.144 RESID 27 (P): CB 32.032 32.032 31.558 0.474 RESID 28 (R): N 120.415 120.415 121.769 -1.354 RESID 28 (R): HA 4.590 4.590 5.065 -0.475 RESID 28 (R): C 176.078 176.078 175.362 0.716 RESID 28 (R): CA 55.478 55.478 54.533 0.945 RESID 28 (R): CB 32.064 32.064 33.381 -1.317 RESID 28 (R): H 8.304 8.304 7.918 0.386 RESID 29 (Q): N 119.910 119.910 119.740 0.170 RESID 29 (Q): HA 4.607 4.607 4.648 -0.041 RESID 29 (Q): C 174.364 174.364 174.821 -0.457 RESID 29 (Q): CA 54.864 54.864 55.107 -0.243 RESID 29 (Q): CB 31.310 31.310 31.221 0.088 RESID 29 (Q): H 8.740 8.740 9.047 -0.307 RESID 30 (I): N 122.866 122.866 126.429 -3.563 RESID 30 (I): HA 4.607 4.607 4.359 0.248 RESID 30 (I): C 175.085 175.085 175.803 -0.718 RESID 30 (I): CA 59.582 59.582 60.514 -0.932 RESID 30 (I): CB 38.900 38.900 36.872 2.028 RESID 30 (I): H 8.423 8.423 8.795 -0.372 RESID 31 (A): N 131.578 131.578 130.861 0.717 RESID 31 (A): HA 4.580 4.580 4.624 -0.044 RESID 31 (A): C 174.794 174.794 175.830 -1.036 RESID 31 (A): CA 50.483 50.483 50.644 -0.161 RESID 31 (A): CB 23.290 23.290 21.524 1.766 RESID 31 (A): H 8.805 8.805 8.644 0.161 RESID 32 (R): N 120.518 120.518 119.839 0.679 RESID 32 (R): HA 5.457 5.457 5.484 -0.027 RESID 32 (R): C 173.912 173.912 175.584 -1.672 RESID 32 (R): CA 54.364 54.364 54.585 -0.221 RESID 32 (R): CB 33.477 33.477 33.587 -0.110 RESID 32 (R): H 8.285 8.285 8.073 0.212 RESID 33 (Y): N 120.036 120.036 119.174 0.862 RESID 33 (Y): HA 5.015 5.015 5.209 -0.194 RESID 33 (Y): H 8.908 8.908 9.428 -0.520 RESID 34 (R): N 121.138 121.138 124.152 -3.014 RESID 34 (R): HA 5.830 5.830 5.155 0.675 RESID 34 (R): CA 54.008 54.008 54.647 -0.639 RESID 34 (R): CB 34.196 34.196 33.325 0.870 RESID 34 (R): H 8.932 8.932 9.117 -0.185 RESID 35 (T): N 119.525 119.525 119.143 0.382 RESID 35 (T): HA 5.060 5.060 4.603 0.457 RESID 35 (T): CA 61.364 61.364 60.501 0.863 RESID 35 (T): CB 70.537 70.537 70.104 0.433 RESID 35 (T): H 9.579 9.579 9.005 0.574 RESID 36 (D): N 120.847 120.847 119.686 1.161 RESID 36 (D): HA 4.492 4.492 4.577 -0.085 RESID 36 (D): C 176.203 176.203 176.818 -0.615 RESID 36 (D): CA 57.693 57.693 56.127 1.566 RESID 36 (D): CB 40.824 40.824 40.745 0.079 RESID 36 (D): H 9.591 9.591 9.032 0.559 RESID 37 (N): N 114.763 114.763 117.419 -2.656 RESID 37 (N): HA 4.717 4.717 4.761 -0.044 RESID 37 (N): C 176.169 176.169 176.196 -0.027 RESID 37 (N): CA 52.621 52.621 52.845 -0.224 RESID 37 (N): CB 37.567 37.567 38.932 -1.365 RESID 37 (N): H 7.840 7.840 7.697 0.143 RESID 38 (G): N 108.761 108.761 108.608 0.153 RESID 38 (G): C 174.400 174.400 174.250 0.150 RESID 38 (G): CA 45.100 45.100 45.282 -0.182 RESID 38 (G): H 8.529 8.529 7.892 0.637 RESID 39 (E): N 120.688 120.688 121.851 -1.163 RESID 39 (E): HA 4.123 4.123 4.200 -0.077 RESID 39 (E): C 174.240 174.240 175.953 -1.713 RESID 39 (E): CA 57.736 57.736 56.407 1.329 RESID 39 (E): CB 31.146 31.146 29.927 1.219 RESID 39 (E): H 7.169 7.169 7.967 -0.798 RESID 40 (E): N 118.428 118.428 124.301 -5.873 RESID 40 (E): HA 5.611 5.611 5.285 0.326 RESID 40 (E): C 175.971 175.971 175.558 0.413 RESID 40 (E): CA 54.260 54.260 55.444 -1.184 RESID 40 (E): CB 33.358 33.358 31.719 1.639 RESID 40 (E): H 7.904 7.904 8.536 -0.632 RESID 41 (F): N 119.780 119.780 123.231 -3.451 RESID 41 (F): HA 4.748 4.748 4.895 -0.147 RESID 41 (F): H 9.195 9.195 9.208 -0.013 RESID 42 (E): N 121.875 121.875 120.811 1.064 RESID 42 (E): HA 5.099 5.099 5.177 -0.078 RESID 42 (E): C 176.519 176.519 176.074 0.445 RESID 42 (E): CA 55.311 55.311 55.768 -0.457 RESID 42 (E): CB 31.526 31.526 31.655 -0.129 RESID 42 (E): H 8.750 8.750 8.852 -0.102 RESID 43 (V): N 127.451 127.451 124.865 2.586 RESID 43 (V): HA 4.471 4.471 4.489 -0.018 RESID 43 (V): CA 59.164 59.164 58.584 0.580 RESID 43 (V): CB 36.059 36.059 33.294 2.765 RESID 43 (V): H 9.404 9.404 9.326 0.078 RESID 44 (P): HA 5.188 5.188 4.707 0.481 RESID 44 (P): C 176.234 176.234 175.721 0.513 RESID 44 (P): CA 61.310 61.310 62.156 -0.846 RESID 44 (P): CB 32.386 32.386 31.414 0.972 RESID 45 (F): N 119.984 119.984 125.314 -5.330 RESID 45 (F): HA 4.597 4.597 4.532 0.065 RESID 45 (F): H 8.904 8.904 9.009 -0.105 RESID 46 (A): N 123.127 123.127 125.999 -2.872 RESID 46 (A): HA 4.457 4.457 4.314 0.143 RESID 46 (A): C 178.306 178.306 178.304 0.002 RESID 46 (A): CA 52.310 52.310 51.326 0.984 RESID 46 (A): CB 19.768 19.768 20.243 -0.475 RESID 46 (A): H 8.698 8.698 8.310 0.388 RESID 47 (D): N 119.553 119.553 120.598 -1.045 RESID 47 (D): HA 4.317 4.317 4.357 -0.040 RESID 47 (D): C 175.925 175.925 177.250 -1.325 RESID 47 (D): CA 56.533 56.533 57.083 -0.550 RESID 47 (D): CB 40.999 40.999 41.108 -0.109 RESID 47 (D): H 8.581 8.581 8.450 0.131 RESID 48 (D): N 115.591 115.591 118.585 -2.994 RESID 48 (D): HA 4.559 4.559 4.578 -0.019 RESID 48 (D): C 175.786 175.786 175.919 -0.133 RESID 48 (D): CA 53.108 53.108 54.846 -1.738 RESID 48 (D): CB 40.032 40.032 41.065 -1.032 RESID 48 (D): H 8.267 8.267 8.418 -0.151 RESID 49 (A): N 122.557 122.557 121.344 1.213 RESID 49 (A): HA 4.372 4.372 4.717 -0.345 RESID 49 (A): C 177.382 177.382 174.925 2.457 RESID 49 (A): CA 52.025 52.025 51.244 0.781 RESID 49 (A): CB 20.826 20.826 21.591 -0.765 RESID 49 (A): H 7.406 7.406 7.763 -0.357 RESID 50 (E): N 120.785 120.785 117.368 3.417 RESID 50 (E): HA 4.223 4.223 4.395 -0.172 RESID 50 (E): C 175.524 175.524 174.879 0.645 RESID 50 (E): CA 55.425 55.425 54.486 0.939 RESID 50 (E): CB 30.153 30.153 31.821 -1.668 RESID 50 (E): H 8.220 8.220 8.246 -0.026 RESID 51 (I): N 127.057 127.057 122.678 4.379 RESID 51 (I): HA 3.512 3.512 3.293 0.219 RESID 51 (I): CA 57.945 57.945 58.470 -0.525 RESID 51 (I): CB 37.480 37.480 35.583 1.897 RESID 51 (I): H 8.182 8.182 8.266 -0.084 RESID 52 (P): HA 4.714 4.714 4.566 0.148 RESID 52 (P): C 177.921 177.921 178.573 -0.652 RESID 52 (P): CA 62.258 62.258 62.564 -0.306 RESID 52 (P): CB 32.985 32.985 32.826 0.159 RESID 53 (G): N 107.334 107.334 108.069 -0.735 RESID 53 (G): C 174.372 174.372 174.238 0.134 RESID 53 (G): CA 46.713 46.713 47.123 -0.409 RESID 53 (G): H 8.894 8.894 8.932 -0.038 RESID 54 (T): N 110.577 110.577 108.947 1.630 RESID 54 (T): HA 5.668 5.668 5.064 0.604 RESID 54 (T): C 172.778 172.778 173.070 -0.292 RESID 54 (T): CA 59.297 59.297 60.690 -1.393 RESID 54 (T): CB 72.778 72.778 72.125 0.653 RESID 54 (T): H 7.669 7.669 7.631 0.038 RESID 55 (W): N 120.997 120.997 122.310 -1.313 RESID 55 (W): HA 4.450 4.450 4.646 -0.196 RESID 55 (W): C 174.283 174.283 173.985 0.298 RESID 55 (W): CA 56.208 56.208 56.776 -0.568 RESID 55 (W): CB 31.498 31.498 32.339 -0.841 RESID 55 (W): H 8.175 8.175 9.012 -0.837 RESID 56 (L): N 130.472 130.472 125.471 5.001 RESID 56 (L): HA 4.187 4.187 4.025 0.162 RESID 56 (L): C 175.164 175.164 176.428 -1.264 RESID 56 (L): CA 54.689 54.689 55.428 -0.739 RESID 56 (L): CB 39.940 39.940 42.181 -2.241 RESID 56 (L): H 7.372 7.372 7.746 -0.374 RESID 57 (C): N 125.569 125.569 126.103 -0.534 RESID 57 (C): HA 4.304 4.304 4.591 -0.287 RESID 57 (C): CA 59.968 59.968 57.896 2.072 RESID 57 (C): CB 29.133 29.133 29.930 -0.797 RESID 57 (C): H 8.121 8.121 8.720 -0.599 RESID 58 (R): HA 3.998 3.998 3.855 0.143 RESID 58 (R): C 175.571 175.571 176.420 -0.849 RESID 58 (R): CA 58.250 58.250 58.453 -0.203 RESID 58 (R): CB 29.992 29.992 29.681 0.311 RESID 59 (N): N 114.999 114.999 116.436 -1.437 RESID 59 (N): HA 4.624 4.624 4.512 0.112 RESID 59 (N): C 175.929 175.929 176.205 -0.276 RESID 59 (N): CA 52.391 52.391 53.336 -0.945 RESID 59 (N): CB 37.672 37.672 38.415 -0.743 RESID 59 (N): H 6.928 6.928 6.891 0.037 RESID 60 (G): N 107.329 107.329 106.271 1.058 RESID 60 (G): C 173.345 173.345 173.491 -0.146 RESID 60 (G): CA 45.277 45.277 45.125 0.152 RESID 60 (G): H 8.230 8.230 7.850 0.380 RESID 61 (M): N 118.228 118.228 119.330 -1.102 RESID 61 (M): HA 4.548 4.548 4.691 -0.143 RESID 61 (M): C 174.356 174.356 174.662 -0.306 RESID 61 (M): CA 54.209 54.209 53.010 1.199 RESID 61 (M): CB 35.036 35.036 35.273 -0.237 RESID 61 (M): H 7.399 7.399 7.473 -0.074 RESID 62 (E): N 121.898 121.898 123.845 -1.947 RESID 62 (E): HA 4.511 4.511 4.206 0.305 RESID 62 (E): CA 56.573 56.573 56.669 -0.096 RESID 62 (E): CB 30.516 30.516 29.790 0.726 RESID 62 (E): H 8.736 8.736 8.784 -0.048 RESID 63 (G): N 116.874 116.874 114.326 2.548 RESID 63 (G): C 172.166 172.166 173.523 -1.357 RESID 63 (G): CA 44.281 44.281 44.463 -0.182 RESID 63 (G): H 9.780 9.780 8.702 1.078 RESID 64 (T): N 116.937 116.937 119.584 -2.647 RESID 64 (T): HA 5.059 5.059 4.842 0.217 RESID 64 (T): C 174.688 174.688 174.136 0.552 RESID 64 (T): CA 61.917 61.917 62.062 -0.145 RESID 64 (T): CB 70.939 70.939 71.509 -0.570 RESID 64 (T): H 8.816 8.816 8.862 -0.046 RESID 65 (L): N 129.791 129.791 131.010 -1.219 RESID 65 (L): HA 3.785 3.785 4.023 -0.238 RESID 65 (L): C 176.585 176.585 175.993 0.592 RESID 65 (L): CA 56.115 56.115 55.353 0.762 RESID 65 (L): CB 43.242 43.242 42.209 1.033 RESID 65 (L): H 8.185 8.185 8.542 -0.357 RESID 66 (I): N 127.678 127.678 123.004 4.674 RESID 66 (I): HA 4.128 4.128 4.601 -0.473 RESID 66 (I): C 175.698 175.698 174.541 1.157 RESID 66 (I): CA 60.945 60.945 58.734 2.211 RESID 66 (I): CB 38.591 38.591 41.273 -2.682 RESID 66 (I): H 8.712 8.712 8.290 0.422 RESID 67 (E): N 126.146 126.146 122.296 3.850 RESID 67 (E): HA 4.309 4.309 4.313 -0.004 RESID 67 (E): C 176.557 176.557 177.341 -0.784 RESID 67 (E): CA 56.551 56.551 55.946 0.605 RESID 67 (E): CB 31.051 31.051 30.195 0.856 RESID 67 (E): H 8.389 8.389 8.704 -0.315 RESID 68 (G): N 109.660 109.660 114.090 -4.430 RESID 68 (G): C 173.461 173.461 173.882 -0.421 RESID 68 (G): CA 45.184 45.184 44.674 0.510 RESID 68 (G): H 8.336 8.336 8.959 -0.623 RESID 69 (D): N 120.238 120.238 118.750 1.488 RESID 69 (D): HA 4.626 4.626 4.290 0.336 RESID 69 (D): C 175.943 175.943 175.865 0.078 RESID 69 (D): CA 54.172 54.172 54.522 -0.350 RESID 69 (D): CB 41.340 41.340 40.238 1.102 RESID 69 (D): H 8.230 8.230 7.884 0.346 RESID 70 (L): N 123.251 123.251 120.491 2.760 RESID 70 (L): HA 4.617 4.617 4.420 0.197 RESID 70 (L): CA 52.960 52.960 54.365 -1.405 RESID 70 (L): CB 42.082 42.082 42.267 -0.185 RESID 70 (L): H 8.119 8.119 7.913 0.206 RESID 71 (P): C 176.637 176.637 176.914 -0.277 RESID 71 (P): CA 62.920 62.920 63.978 -1.058 RESID 71 (P): CB 32.045 32.045 32.361 -0.316 RESID 72 (E): N 121.854 121.854 118.951 2.903 RESID 72 (E): HA 4.536 4.536 4.617 -0.081 RESID 72 (E): CA 54.700 54.700 54.587 0.113 RESID 72 (E): CB 29.932 29.932 29.085 0.847 RESID 72 (E): H 8.292 8.292 8.568 -0.276 RESID 73 (P): HA 4.432 4.432 4.493 -0.061 RESID 73 (P): C 177.042 177.042 175.828 1.214 RESID 73 (P): CA 63.552 63.552 62.568 0.984 RESID 73 (P): CB 32.034 32.034 30.184 1.850 RESID 74 (K): N 120.562 120.562 123.002 -2.440 RESID 74 (K): HA 4.284 4.284 4.528 -0.244 RESID 74 (K): C 176.581 176.581 175.057 1.524 RESID 74 (K): CA 56.258 56.258 56.072 0.186 RESID 74 (K): CB 32.876 32.876 34.775 -1.899 RESID 74 (K): H 8.336 8.336 8.174 0.162 RESID 75 (K): N 122.512 122.512 122.951 -0.439 RESID 75 (K): HA 4.358 4.358 4.614 -0.256 RESID 75 (K): CA 56.163 56.163 55.242 0.920 RESID 75 (K): CB 33.111 33.111 34.542 -1.431 RESID 75 (K): H 8.208 8.208 8.280 -0.072 RESID 76 (V): N 121.638 121.638 117.407 4.231 RESID 76 (V): HA 4.116 4.116 4.693 -0.577 RESID 76 (V): C 175.802 175.802 176.172 -0.370 RESID 76 (V): CA 62.002 62.002 60.942 1.060 RESID 76 (V): CB 33.053 33.053 32.410 0.643 RESID 76 (V): H 8.076 8.076 8.303 -0.227 RESID 77 (K): N 127.091 127.091 127.110 -0.019 RESID 77 (K): HA 4.639 4.639 4.444 0.195 RESID 77 (K): CA 53.971 53.971 54.868 -0.897 RESID 77 (K): CB 32.666 32.666 32.344 0.322 RESID 77 (K): H 8.383 8.383 8.479 -0.096 RESID 79 (P): C 176.060 176.060 176.523 -0.463 RESID 79 (P): CA 63.267 63.267 62.959 0.308 RESID 79 (P): CB 31.907 31.907 32.602 -0.696 N HA C CA CB H RESID 3 (A): 0.495 0.317 ----- 1.000 0.235 0.444 RESID 4 (D): -0.261 0.156 1.330 0.000 -0.489 -0.454 RESID 5 (R): 0.034 -0.253 0.906 0.142 0.344 -0.276 RESID 6 (V): -1.558 -0.231 0.698 1.602 -3.315 0.061 RESID 7 (L): 6.155 -0.024 1.233 -0.550 0.768 -0.294 RESID 8 (R): 4.425 -0.393 0.223 2.471 -1.939 1.113 RESID 9 (G): -0.634 ----- -2.084 -1.605 ----- -0.511 RESID 10 (S): -3.261 0.369 0.114 -1.354 0.559 -0.042 RESID 11 (R): 0.307 0.031 1.998 0.833 -0.366 0.989 RESID 12 (L): -2.462 0.022 -0.903 -0.521 -0.090 -0.419 RESID 13 (G): -1.351 ----- 0.887 -0.072 ----- 0.138 RESID 14 (A): 0.665 -0.304 0.683 0.349 0.255 -0.157 RESID 15 (V): 1.502 -0.112 0.493 0.369 0.383 0.283 RESID 16 (S): -0.190 -0.342 0.549 0.039 0.307 -0.025 RESID 17 (Y): 1.613 0.396 ----- ----- ----- -0.371 RESID 18 (E): 0.169 -0.317 1.166 1.040 -0.293 -0.081 RESID 19 (T): -5.134 -0.314 0.410 -1.031 0.150 -0.146 RESID 20 (D): -0.909 -0.167 1.416 0.970 -1.300 -0.151 RESID 21 (R): -1.183 -0.444 1.360 0.341 -0.795 -0.316 RESID 22 (N): -3.405 -0.019 ----- 1.362 -0.591 -0.003 RESID 24 (D): 2.339 0.068 -0.369 0.237 -0.550 -0.133 RESID 25 (L): 0.128 0.172 0.501 -0.435 2.141 -0.262 RESID 26 (A): -3.804 -0.227 ----- 0.458 -2.573 0.119 RESID 27 (P): ----- -0.167 0.924 0.144 0.474 ----- RESID 28 (R): -1.354 -0.475 0.716 0.945 -1.317 0.386 RESID 29 (Q): 0.170 -0.041 -0.457 -0.243 0.088 -0.307 RESID 30 (I): -3.563 0.248 -0.718 -0.932 2.028 -0.372 RESID 31 (A): 0.717 -0.044 -1.036 -0.161 1.766 0.161 RESID 32 (R): 0.679 -0.027 -1.672 -0.221 -0.110 0.212 RESID 33 (Y): 0.862 -0.194 ----- ----- ----- -0.520 RESID 34 (R): -3.014 0.675 ----- -0.639 0.870 -0.185 RESID 35 (T): 0.382 0.457 ----- 0.863 0.433 0.574 RESID 36 (D): 1.161 -0.085 -0.615 1.566 0.079 0.559 RESID 37 (N): -2.656 -0.044 -0.027 -0.224 -1.365 0.143 RESID 38 (G): 0.153 ----- 0.150 -0.182 ----- 0.637 RESID 39 (E): -1.163 -0.077 -1.713 1.329 1.219 -0.798 RESID 40 (E): -5.873 0.326 0.413 -1.184 1.639 -0.632 RESID 41 (F): -3.451 -0.147 ----- ----- ----- -0.013 RESID 42 (E): 1.064 -0.078 0.445 -0.457 -0.129 -0.102 RESID 43 (V): 2.586 -0.018 ----- 0.580 2.765 0.078 RESID 44 (P): ----- 0.481 0.513 -0.846 0.972 ----- RESID 45 (F): -5.330 0.065 ----- ----- ----- -0.105 RESID 46 (A): -2.872 0.143 0.002 0.984 -0.475 0.388 RESID 47 (D): -1.045 -0.040 -1.325 -0.550 -0.109 0.131 RESID 48 (D): -2.994 -0.019 -0.133 -1.738 -1.032 -0.151 RESID 49 (A): 1.213 -0.345 2.457 0.781 -0.765 -0.357 RESID 50 (E): 3.417 -0.172 0.645 0.939 -1.668 -0.026 RESID 51 (I): 4.379 0.219 ----- -0.525 1.897 -0.084 RESID 52 (P): ----- 0.148 -0.652 -0.306 0.159 ----- RESID 53 (G): -0.735 ----- 0.134 -0.409 ----- -0.038 RESID 54 (T): 1.630 0.604 -0.292 -1.393 0.653 0.038 RESID 55 (W): -1.313 -0.196 0.298 -0.568 -0.841 -0.837 RESID 56 (L): 5.001 0.162 -1.264 -0.739 -2.241 -0.374 RESID 57 (C): -0.534 -0.287 ----- 2.072 -0.797 -0.599 RESID 58 (R): ----- 0.143 -0.849 -0.203 0.311 ----- RESID 59 (N): -1.437 0.112 -0.276 -0.945 -0.743 0.037 RESID 60 (G): 1.058 ----- -0.146 0.152 ----- 0.380 RESID 61 (M): -1.102 -0.143 -0.306 1.199 -0.237 -0.074 RESID 62 (E): -1.947 0.305 ----- -0.096 0.726 -0.048 RESID 63 (G): 2.548 ----- -1.357 -0.182 ----- 1.078 RESID 64 (T): -2.647 0.217 0.552 -0.145 -0.570 -0.046 RESID 65 (L): -1.219 -0.238 0.592 0.762 1.033 -0.357 RESID 66 (I): 4.674 -0.473 1.157 2.211 -2.682 0.422 RESID 67 (E): 3.850 -0.004 -0.784 0.605 0.856 -0.315 RESID 68 (G): -4.430 ----- -0.421 0.510 ----- -0.623 RESID 69 (D): 1.488 0.336 0.078 -0.350 1.102 0.346 RESID 70 (L): 2.760 0.197 ----- -1.405 -0.185 0.206 RESID 71 (P): ----- ----- -0.277 -1.058 -0.316 ----- RESID 72 (E): 2.903 -0.081 ----- 0.113 0.847 -0.276 RESID 73 (P): ----- -0.061 1.214 0.984 1.850 ----- RESID 74 (K): -2.440 -0.244 1.524 0.186 -1.899 0.162 RESID 75 (K): -0.439 -0.256 ----- 0.920 -1.431 -0.072 RESID 76 (V): 4.231 -0.577 -0.370 1.060 0.643 -0.227 RESID 77 (K): -0.019 0.195 ----- -0.897 0.322 -0.096 RESID 79 (P): ----- ----- -0.463 0.308 -0.696 ----- DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 68 Average Difference: 0.161 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 66 Average Difference: 0.017 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 59 Average Difference: -0.123 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 72 Average Difference: -0.122 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 64 Average Difference: 0.063 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 68 Average Difference: 0.032 +/- 0.396 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.107 0.233 RESID 2 (M): CA 56.327 56.327 55.392 0.935 RESID 3 (A): N 124.076 124.076 123.348 0.728 RESID 3 (A): HA 4.281 4.281 4.452 -0.171 RESID 3 (A): CA 53.025 53.025 51.798 1.227 RESID 3 (A): CB 19.086 19.086 19.685 -0.599 RESID 3 (A): H 8.326 8.326 7.846 0.480 RESID 4 (D): N 118.673 118.673 119.345 -0.672 RESID 4 (D): HA 4.549 4.549 4.517 0.032 RESID 4 (D): C 176.499 176.499 176.567 -0.068 RESID 4 (D): CA 54.797 54.797 55.428 -0.631 RESID 4 (D): CB 41.188 41.188 41.216 -0.028 RESID 4 (D): H 8.049 8.049 8.518 -0.469 RESID 5 (R): N 120.383 120.383 118.830 1.553 RESID 5 (R): HA 4.308 4.308 4.206 0.102 RESID 5 (R): C 176.469 176.469 175.392 1.077 RESID 5 (R): CA 56.584 56.584 56.131 0.453 RESID 5 (R): CB 30.752 30.752 30.684 0.068 RESID 5 (R): H 8.058 8.058 7.677 0.381 RESID 6 (V): N 120.669 120.669 119.303 1.366 RESID 6 (V): HA 4.059 4.059 3.760 0.299 RESID 6 (V): C 176.285 176.285 175.141 1.144 RESID 6 (V): CA 62.747 62.747 63.175 -0.428 RESID 6 (V): CB 32.600 32.600 32.530 0.070 RESID 6 (V): H 8.020 8.020 8.786 -0.766 RESID 7 (L): N 125.547 125.547 127.339 -1.792 RESID 7 (L): HA 4.362 4.362 4.268 0.094 RESID 7 (L): C 177.360 177.360 176.482 0.878 RESID 7 (L): CA 55.196 55.196 55.057 0.139 RESID 7 (L): CB 42.304 42.304 41.015 1.289 RESID 7 (L): H 8.235 8.235 8.595 -0.360 RESID 8 (R): N 121.734 121.734 118.120 3.614 RESID 8 (R): HA 4.345 4.345 4.430 -0.085 RESID 8 (R): C 177.802 177.802 175.853 1.949 RESID 8 (R): CA 56.374 56.374 55.348 1.026 RESID 8 (R): CB 30.841 30.841 33.822 -2.981 RESID 8 (R): H 8.280 8.280 7.324 0.956 RESID 9 (G): N 109.647 109.647 108.246 1.401 RESID 9 (G): C 174.225 174.225 174.714 -0.489 RESID 9 (G): CA 45.347 45.347 45.660 -0.313 RESID 9 (G): H 8.354 8.354 8.576 -0.222 RESID 10 (S): N 115.620 115.620 115.810 -0.190 RESID 10 (S): HA 4.475 4.475 4.520 -0.045 RESID 10 (S): C 174.691 174.691 173.787 0.904 RESID 10 (S): CA 58.446 58.446 58.660 -0.214 RESID 10 (S): CB 64.049 64.049 63.615 0.434 RESID 10 (S): H 8.185 8.185 7.881 0.304 RESID 11 (R): N 122.715 122.715 120.969 1.746 RESID 11 (R): HA 4.383 4.383 4.743 -0.360 RESID 11 (R): C 176.278 176.278 173.587 2.691 RESID 11 (R): CA 56.181 56.181 55.505 0.676 RESID 11 (R): CB 30.590 30.590 31.485 -0.895 RESID 11 (R): H 8.386 8.386 8.242 0.144 RESID 12 (L): N 122.775 122.775 120.933 1.842 RESID 12 (L): HA 4.371 4.371 4.544 -0.173 RESID 12 (L): C 176.823 176.823 176.629 0.194 RESID 12 (L): CA 55.429 55.429 54.764 0.665 RESID 12 (L): CB 42.347 42.347 43.814 -1.467 RESID 12 (L): H 8.217 8.217 8.153 0.064 RESID 13 (G): N 109.772 109.772 106.395 3.377 RESID 13 (G): C 173.740 173.740 173.619 0.121 RESID 13 (G): CA 45.250 45.250 44.658 0.592 RESID 13 (G): H 8.338 8.338 6.016 2.322 RESID 14 (A): N 123.692 123.692 120.575 3.117 RESID 14 (A): HA 4.376 4.376 4.557 -0.181 RESID 14 (A): C 177.684 177.684 175.816 1.868 RESID 14 (A): CA 52.454 52.454 50.818 1.636 RESID 14 (A): CB 19.439 19.439 21.066 -1.627 RESID 14 (A): H 8.047 8.047 6.935 1.112 RESID 15 (V): N 118.835 118.835 118.739 0.096 RESID 15 (V): HA 4.138 4.138 4.256 -0.118 RESID 15 (V): C 175.925 175.925 176.177 -0.252 RESID 15 (V): CA 62.021 62.021 62.985 -0.964 RESID 15 (V): CB 33.019 33.019 32.661 0.358 RESID 15 (V): H 8.042 8.042 8.193 -0.151 RESID 16 (S): N 118.794 118.794 116.911 1.883 RESID 16 (S): HA 4.475 4.475 4.250 0.225 RESID 16 (S): C 174.069 174.069 173.261 0.808 RESID 16 (S): CA 57.828 57.828 59.061 -1.233 RESID 16 (S): CB 64.013 64.013 62.245 1.768 RESID 16 (S): H 8.219 8.219 8.864 -0.645 RESID 17 (Y): N 122.260 122.260 120.554 1.706 RESID 17 (Y): HA 4.652 4.652 4.852 -0.200 RESID 17 (Y): H 8.199 8.199 8.025 0.174 RESID 18 (E): N 121.782 121.782 120.937 0.845 RESID 18 (E): HA 4.327 4.327 4.139 0.188 RESID 18 (E): C 176.661 176.661 175.301 1.360 RESID 18 (E): CA 56.717 56.717 57.219 -0.502 RESID 18 (E): CB 30.423 30.423 29.586 0.837 RESID 18 (E): H 8.383 8.383 8.886 -0.503 RESID 19 (T): N 114.132 114.132 110.070 4.062 RESID 19 (T): HA 4.325 4.325 3.064 1.261 RESID 19 (T): C 174.397 174.397 172.827 1.570 RESID 19 (T): CA 62.085 62.085 62.342 -0.257 RESID 19 (T): CB 69.671 69.671 68.050 1.621 RESID 19 (T): H 8.079 8.079 6.584 1.495 RESID 20 (D): N 122.401 122.401 120.758 1.643 RESID 20 (D): HA 4.628 4.628 4.413 0.215 RESID 20 (D): C 176.376 176.376 175.651 0.725 RESID 20 (D): CA 54.433 54.433 53.904 0.529 RESID 20 (D): CB 41.196 41.196 40.993 0.203 RESID 20 (D): H 8.321 8.321 8.295 0.026 RESID 21 (R): N 121.010 121.010 126.734 -5.724 RESID 21 (R): HA 4.299 4.299 4.397 -0.098 RESID 21 (R): C 176.202 176.202 175.687 0.515 RESID 21 (R): CA 56.330 56.330 56.702 -0.372 RESID 21 (R): CB 30.620 30.620 30.861 -0.241 RESID 21 (R): H 8.189 8.189 8.320 -0.131 RESID 22 (N): N 118.684 118.684 127.188 -8.504 RESID 22 (N): HA 4.665 4.665 5.299 -0.634 RESID 22 (N): CA 53.427 53.427 52.307 1.120 RESID 22 (N): CB 38.740 38.740 38.864 -0.124 RESID 22 (N): H 8.373 8.373 8.781 -0.408 RESID 24 (D): N 120.787 120.787 119.623 1.164 RESID 24 (D): HA 4.579 4.579 4.816 -0.237 RESID 24 (D): C 176.115 176.115 175.419 0.696 RESID 24 (D): CA 54.648 54.648 53.577 1.071 RESID 24 (D): CB 41.104 41.104 41.887 -0.783 RESID 24 (D): H 8.309 8.309 8.476 -0.167 RESID 25 (L): N 121.597 121.597 120.281 1.316 RESID 25 (L): HA 4.347 4.347 4.563 -0.216 RESID 25 (L): C 176.751 176.751 176.410 0.341 RESID 25 (L): CA 54.849 54.849 54.786 0.063 RESID 25 (L): CB 42.389 42.389 44.766 -2.377 RESID 25 (L): H 8.070 8.070 8.273 -0.203 RESID 26 (A): N 125.667 125.667 126.595 -0.928 RESID 26 (A): HA 4.580 4.580 4.728 -0.148 RESID 26 (A): CA 50.520 50.520 49.819 0.701 RESID 26 (A): CB 18.271 18.271 19.319 -1.048 RESID 26 (A): H 8.084 8.084 8.094 -0.010 RESID 27 (P): HA 4.445 4.445 4.485 -0.040 RESID 27 (P): C 176.611 176.611 175.613 0.998 RESID 27 (P): CA 63.123 63.123 63.164 -0.042 RESID 27 (P): CB 32.032 32.032 31.164 0.868 RESID 28 (R): N 120.415 120.415 121.616 -1.201 RESID 28 (R): HA 4.590 4.590 5.041 -0.451 RESID 28 (R): C 176.078 176.078 175.073 1.005 RESID 28 (R): CA 55.478 55.478 54.297 1.181 RESID 28 (R): CB 32.064 32.064 33.840 -1.776 RESID 28 (R): H 8.304 8.304 7.809 0.494 RESID 29 (Q): N 119.910 119.910 119.630 0.280 RESID 29 (Q): HA 4.607 4.607 4.646 -0.039 RESID 29 (Q): C 174.364 174.364 174.734 -0.370 RESID 29 (Q): CA 54.864 54.864 54.991 -0.127 RESID 29 (Q): CB 31.310 31.310 31.667 -0.357 RESID 29 (Q): H 8.740 8.740 9.014 -0.274 RESID 30 (I): N 122.866 122.866 126.356 -3.490 RESID 30 (I): HA 4.607 4.607 4.467 0.140 RESID 30 (I): C 175.085 175.085 175.225 -0.140 RESID 30 (I): CA 59.582 59.582 59.330 0.252 RESID 30 (I): CB 38.900 38.900 35.970 2.930 RESID 30 (I): H 8.423 8.423 8.861 -0.438 RESID 31 (A): N 131.578 131.578 131.210 0.368 RESID 31 (A): HA 4.580 4.580 4.650 -0.070 RESID 31 (A): C 174.794 174.794 176.105 -1.311 RESID 31 (A): CA 50.483 50.483 50.794 -0.311 RESID 31 (A): CB 23.290 23.290 21.355 1.935 RESID 31 (A): H 8.805 8.805 8.945 -0.140 RESID 32 (R): N 120.518 120.518 118.293 2.225 RESID 32 (R): HA 5.457 5.457 5.567 -0.110 RESID 32 (R): C 173.912 173.912 175.465 -1.553 RESID 32 (R): CA 54.364 54.364 54.684 -0.321 RESID 32 (R): CB 33.477 33.477 34.251 -0.774 RESID 32 (R): H 8.285 8.285 8.560 -0.275 RESID 33 (Y): N 120.036 120.036 118.547 1.489 RESID 33 (Y): HA 5.015 5.015 5.191 -0.176 RESID 33 (Y): H 8.908 8.908 9.486 -0.578 RESID 34 (R): N 121.138 121.138 123.647 -2.509 RESID 34 (R): HA 5.830 5.830 5.162 0.668 RESID 34 (R): CA 54.008 54.008 54.606 -0.598 RESID 34 (R): CB 34.196 34.196 33.448 0.748 RESID 34 (R): H 8.932 8.932 9.160 -0.228 RESID 35 (T): N 119.525 119.525 119.170 0.355 RESID 35 (T): HA 5.060 5.060 4.620 0.440 RESID 35 (T): CA 61.364 61.364 60.459 0.905 RESID 35 (T): CB 70.537 70.537 70.122 0.415 RESID 35 (T): H 9.579 9.579 8.989 0.590 RESID 36 (D): N 120.847 120.847 119.604 1.243 RESID 36 (D): HA 4.492 4.492 4.577 -0.085 RESID 36 (D): C 176.203 176.203 176.743 -0.540 RESID 36 (D): CA 57.693 57.693 56.078 1.615 RESID 36 (D): CB 40.824 40.824 40.757 0.067 RESID 36 (D): H 9.591 9.591 9.031 0.560 RESID 37 (N): N 114.763 114.763 117.415 -2.652 RESID 37 (N): HA 4.717 4.717 4.763 -0.046 RESID 37 (N): C 176.169 176.169 176.197 -0.028 RESID 37 (N): CA 52.621 52.621 52.825 -0.204 RESID 37 (N): CB 37.567 37.567 38.944 -1.377 RESID 37 (N): H 7.840 7.840 7.686 0.154 RESID 38 (G): N 108.761 108.761 108.678 0.083 RESID 38 (G): C 174.400 174.400 174.236 0.164 RESID 38 (G): CA 45.100 45.100 45.315 -0.215 RESID 38 (G): H 8.529 8.529 7.881 0.648 RESID 39 (E): N 120.688 120.688 121.753 -1.065 RESID 39 (E): HA 4.123 4.123 4.194 -0.071 RESID 39 (E): C 174.240 174.240 175.958 -1.718 RESID 39 (E): CA 57.736 57.736 56.286 1.450 RESID 39 (E): CB 31.146 31.146 29.914 1.232 RESID 39 (E): H 7.169 7.169 7.985 -0.816 RESID 40 (E): N 118.428 118.428 124.348 -5.920 RESID 40 (E): HA 5.611 5.611 5.260 0.351 RESID 40 (E): C 175.971 175.971 175.522 0.449 RESID 40 (E): CA 54.260 54.260 55.348 -1.088 RESID 40 (E): CB 33.358 33.358 31.664 1.694 RESID 40 (E): H 7.904 7.904 8.513 -0.609 RESID 41 (F): N 119.780 119.780 123.122 -3.342 RESID 41 (F): HA 4.748 4.748 4.864 -0.116 RESID 41 (F): H 9.195 9.195 9.250 -0.055 RESID 42 (E): N 121.875 121.875 120.379 1.496 RESID 42 (E): HA 5.099 5.099 5.204 -0.105 RESID 42 (E): C 176.519 176.519 176.122 0.397 RESID 42 (E): CA 55.311 55.311 55.632 -0.321 RESID 42 (E): CB 31.526 31.526 31.262 0.264 RESID 42 (E): H 8.750 8.750 8.882 -0.132 RESID 43 (V): N 127.451 127.451 124.596 2.855 RESID 43 (V): HA 4.471 4.471 4.520 -0.049 RESID 43 (V): CA 59.164 59.164 58.732 0.432 RESID 43 (V): CB 36.059 36.059 33.580 2.479 RESID 43 (V): H 9.404 9.404 9.107 0.297 RESID 44 (P): HA 5.188 5.188 4.659 0.529 RESID 44 (P): C 176.234 176.234 175.898 0.336 RESID 44 (P): CA 61.310 61.310 62.912 -1.602 RESID 44 (P): CB 32.386 32.386 31.833 0.553 RESID 45 (F): N 119.984 119.984 124.291 -4.307 RESID 45 (F): HA 4.597 4.597 4.619 -0.022 RESID 45 (F): H 8.904 8.904 8.959 -0.055 RESID 46 (A): N 123.127 123.127 125.207 -2.080 RESID 46 (A): HA 4.457 4.457 4.532 -0.075 RESID 46 (A): C 178.306 178.306 178.491 -0.185 RESID 46 (A): CA 52.310 52.310 51.424 0.886 RESID 46 (A): CB 19.768 19.768 20.118 -0.350 RESID 46 (A): H 8.698 8.698 8.635 0.063 RESID 47 (D): N 119.553 119.553 120.360 -0.807 RESID 47 (D): HA 4.317 4.317 4.407 -0.090 RESID 47 (D): C 175.925 175.925 177.051 -1.126 RESID 47 (D): CA 56.533 56.533 56.625 -0.092 RESID 47 (D): CB 40.999 40.999 41.058 -0.059 RESID 47 (D): H 8.581 8.581 8.589 -0.008 RESID 48 (D): N 115.591 115.591 118.555 -2.964 RESID 48 (D): HA 4.559 4.559 4.604 -0.045 RESID 48 (D): C 175.786 175.786 175.601 0.185 RESID 48 (D): CA 53.108 53.108 54.801 -1.693 RESID 48 (D): CB 40.032 40.032 41.533 -1.501 RESID 48 (D): H 8.267 8.267 8.452 -0.185 RESID 49 (A): N 122.557 122.557 121.224 1.333 RESID 49 (A): HA 4.372 4.372 4.663 -0.291 RESID 49 (A): C 177.382 177.382 175.207 2.175 RESID 49 (A): CA 52.025 52.025 51.379 0.646 RESID 49 (A): CB 20.826 20.826 21.854 -1.028 RESID 49 (A): H 7.406 7.406 7.606 -0.200 RESID 50 (E): N 120.785 120.785 118.714 2.071 RESID 50 (E): HA 4.223 4.223 4.368 -0.145 RESID 50 (E): C 175.524 175.524 175.169 0.355 RESID 50 (E): CA 55.425 55.425 54.242 1.183 RESID 50 (E): CB 30.153 30.153 32.181 -2.028 RESID 50 (E): H 8.220 8.220 8.363 -0.143 RESID 51 (I): N 127.057 127.057 124.130 2.927 RESID 51 (I): HA 3.512 3.512 3.209 0.303 RESID 51 (I): CA 57.945 57.945 58.318 -0.373 RESID 51 (I): CB 37.480 37.480 35.630 1.849 RESID 51 (I): H 8.182 8.182 8.215 -0.033 RESID 52 (P): HA 4.714 4.714 4.565 0.149 RESID 52 (P): C 177.921 177.921 178.570 -0.649 RESID 52 (P): CA 62.258 62.258 62.571 -0.313 RESID 52 (P): CB 32.985 32.985 32.736 0.249 RESID 53 (G): N 107.334 107.334 108.142 -0.808 RESID 53 (G): C 174.372 174.372 174.255 0.117 RESID 53 (G): CA 46.713 46.713 47.128 -0.415 RESID 53 (G): H 8.894 8.894 8.931 -0.037 RESID 54 (T): N 110.577 110.577 108.944 1.633 RESID 54 (T): HA 5.668 5.668 5.067 0.601 RESID 54 (T): C 172.778 172.778 173.076 -0.298 RESID 54 (T): CA 59.297 59.297 60.691 -1.394 RESID 54 (T): CB 72.778 72.778 72.127 0.651 RESID 54 (T): H 7.669 7.669 7.634 0.035 RESID 55 (W): N 120.997 120.997 122.255 -1.258 RESID 55 (W): HA 4.450 4.450 4.824 -0.374 RESID 55 (W): C 174.283 174.283 173.573 0.710 RESID 55 (W): CA 56.208 56.208 56.816 -0.608 RESID 55 (W): CB 31.498 31.498 32.347 -0.849 RESID 55 (W): H 8.175 8.175 9.009 -0.834 RESID 56 (L): N 130.472 130.472 125.226 5.246 RESID 56 (L): HA 4.187 4.187 4.004 0.183 RESID 56 (L): C 175.164 175.164 176.233 -1.069 RESID 56 (L): CA 54.689 54.689 55.397 -0.708 RESID 56 (L): CB 39.940 39.940 42.131 -2.191 RESID 56 (L): H 7.372 7.372 7.714 -0.342 RESID 57 (C): N 125.569 125.569 122.432 3.137 RESID 57 (C): HA 4.304 4.304 4.574 -0.270 RESID 57 (C): CA 59.968 59.968 57.213 2.755 RESID 57 (C): CB 29.133 29.133 29.799 -0.666 RESID 57 (C): H 8.121 8.121 8.818 -0.697 RESID 58 (R): HA 3.998 3.998 3.863 0.135 RESID 58 (R): C 175.571 175.571 176.544 -0.973 RESID 58 (R): CA 58.250 58.250 58.632 -0.382 RESID 58 (R): CB 29.992 29.992 29.497 0.495 RESID 59 (N): N 114.999 114.999 116.417 -1.418 RESID 59 (N): HA 4.624 4.624 4.479 0.145 RESID 59 (N): C 175.929 175.929 176.209 -0.280 RESID 59 (N): CA 52.391 52.391 53.294 -0.903 RESID 59 (N): CB 37.672 37.672 38.413 -0.741 RESID 59 (N): H 6.928 6.928 6.962 -0.034 RESID 60 (G): N 107.329 107.329 106.280 1.049 RESID 60 (G): C 173.345 173.345 173.488 -0.143 RESID 60 (G): CA 45.277 45.277 45.150 0.127 RESID 60 (G): H 8.230 8.230 7.842 0.388 RESID 61 (M): N 118.228 118.228 119.276 -1.048 RESID 61 (M): HA 4.548 4.548 4.685 -0.137 RESID 61 (M): C 174.356 174.356 174.693 -0.337 RESID 61 (M): CA 54.209 54.209 53.009 1.200 RESID 61 (M): CB 35.036 35.036 35.169 -0.133 RESID 61 (M): H 7.399 7.399 7.510 -0.111 RESID 62 (E): N 121.898 121.898 123.843 -1.945 RESID 62 (E): HA 4.511 4.511 4.204 0.307 RESID 62 (E): CA 56.573 56.573 56.678 -0.105 RESID 62 (E): CB 30.516 30.516 29.793 0.723 RESID 62 (E): H 8.736 8.736 8.784 -0.048 RESID 63 (G): N 116.874 116.874 114.221 2.653 RESID 63 (G): C 172.166 172.166 173.335 -1.169 RESID 63 (G): CA 44.281 44.281 44.535 -0.254 RESID 63 (G): H 9.780 9.780 8.726 1.054 RESID 64 (T): N 116.937 116.937 119.751 -2.814 RESID 64 (T): HA 5.059 5.059 4.869 0.190 RESID 64 (T): C 174.688 174.688 174.264 0.424 RESID 64 (T): CA 61.917 61.917 61.980 -0.063 RESID 64 (T): CB 70.939 70.939 71.307 -0.368 RESID 64 (T): H 8.816 8.816 8.900 -0.084 RESID 65 (L): N 129.791 129.791 130.665 -0.874 RESID 65 (L): HA 3.785 3.785 4.090 -0.305 RESID 65 (L): C 176.585 176.585 176.066 0.519 RESID 65 (L): CA 56.115 56.115 55.328 0.787 RESID 65 (L): CB 43.242 43.242 42.328 0.914 RESID 65 (L): H 8.185 8.185 8.565 -0.380 RESID 66 (I): N 127.678 127.678 123.074 4.604 RESID 66 (I): HA 4.128 4.128 4.498 -0.370 RESID 66 (I): C 175.698 175.698 174.767 0.931 RESID 66 (I): CA 60.945 60.945 58.911 2.034 RESID 66 (I): CB 38.591 38.591 40.466 -1.875 RESID 66 (I): H 8.712 8.712 7.906 0.806 RESID 67 (E): N 126.146 126.146 121.932 4.214 RESID 67 (E): HA 4.309 4.309 4.338 -0.029 RESID 67 (E): C 176.557 176.557 176.522 0.035 RESID 67 (E): CA 56.551 56.551 57.315 -0.764 RESID 67 (E): CB 31.051 31.051 29.814 1.237 RESID 67 (E): H 8.389 8.389 8.435 -0.046 RESID 68 (G): N 109.660 109.660 112.137 -2.477 RESID 68 (G): C 173.461 173.461 172.549 0.912 RESID 68 (G): CA 45.184 45.184 44.784 0.400 RESID 68 (G): H 8.336 8.336 8.451 -0.115 RESID 69 (D): N 120.238 120.238 118.346 1.892 RESID 69 (D): HA 4.626 4.626 5.096 -0.470 RESID 69 (D): C 175.943 175.943 175.901 0.042 RESID 69 (D): CA 54.172 54.172 52.317 1.855 RESID 69 (D): CB 41.340 41.340 41.809 -0.469 RESID 69 (D): H 8.230 8.230 7.725 0.505 RESID 70 (L): N 123.251 123.251 121.264 1.987 RESID 70 (L): HA 4.617 4.617 4.493 0.124 RESID 70 (L): CA 52.960 52.960 53.913 -0.953 RESID 70 (L): CB 42.082 42.082 41.758 0.324 RESID 70 (L): H 8.119 8.119 8.521 -0.402 RESID 71 (P): C 176.637 176.637 176.036 0.601 RESID 71 (P): CA 62.920 62.920 62.499 0.421 RESID 71 (P): CB 32.045 32.045 30.014 2.031 RESID 72 (E): N 121.854 121.854 118.967 2.887 RESID 72 (E): HA 4.536 4.536 4.071 0.465 RESID 72 (E): CA 54.700 54.700 56.429 -1.729 RESID 72 (E): CB 29.932 29.932 28.252 1.680 RESID 72 (E): H 8.292 8.292 7.936 0.356 RESID 73 (P): HA 4.432 4.432 4.390 0.042 RESID 73 (P): C 177.042 177.042 175.783 1.259 RESID 73 (P): CA 63.552 63.552 63.178 0.374 RESID 73 (P): CB 32.034 32.034 32.674 -0.640 RESID 74 (K): N 120.562 120.562 120.485 0.077 RESID 74 (K): HA 4.284 4.284 4.452 -0.169 RESID 74 (K): C 176.581 176.581 177.597 -1.016 RESID 74 (K): CA 56.258 56.258 55.149 1.109 RESID 74 (K): CB 32.876 32.876 34.261 -1.385 RESID 74 (K): H 8.336 8.336 8.342 -0.006 RESID 75 (K): N 122.512 122.512 122.773 -0.261 RESID 75 (K): HA 4.358 4.358 4.392 -0.034 RESID 75 (K): CA 56.163 56.163 56.067 0.096 RESID 75 (K): CB 33.111 33.111 30.138 2.973 RESID 75 (K): H 8.208 8.208 8.529 -0.321 RESID 76 (V): N 121.638 121.638 118.326 3.312 RESID 76 (V): HA 4.116 4.116 4.079 0.037 RESID 76 (V): C 175.802 175.802 175.511 0.291 RESID 76 (V): CA 62.002 62.002 62.560 -0.558 RESID 76 (V): CB 33.053 33.053 32.552 0.501 RESID 76 (V): H 8.076 8.076 7.467 0.609 RESID 77 (K): N 127.091 127.091 123.377 3.714 RESID 77 (K): HA 4.639 4.639 4.763 -0.124 RESID 77 (K): CA 53.971 53.971 54.505 -0.534 RESID 77 (K): CB 32.666 32.666 33.020 -0.354 RESID 77 (K): H 8.383 8.383 8.244 0.139 RESID 79 (P): C 176.060 176.060 177.056 -0.996 RESID 79 (P): CA 63.267 63.267 63.804 -0.537 RESID 79 (P): CB 31.907 31.907 32.340 -0.433 N HA C CA CB H RESID 3 (A): 0.728 -0.171 ----- 1.227 -0.599 0.480 RESID 4 (D): -0.672 0.032 -0.068 -0.631 -0.028 -0.469 RESID 5 (R): 1.553 0.102 1.077 0.453 0.068 0.381 RESID 6 (V): 1.366 0.299 1.144 -0.428 0.070 -0.766 RESID 7 (L): -1.792 0.094 0.878 0.139 1.289 -0.360 RESID 8 (R): 3.614 -0.085 1.949 1.026 -2.981 0.956 RESID 9 (G): 1.401 ----- -0.489 -0.313 ----- -0.222 RESID 10 (S): -0.190 -0.045 0.904 -0.214 0.434 0.304 RESID 11 (R): 1.746 -0.360 2.691 0.676 -0.895 0.144 RESID 12 (L): 1.842 -0.173 0.194 0.665 -1.467 0.064 RESID 13 (G): 3.377 ----- 0.121 0.592 ----- 2.322 RESID 14 (A): 3.117 -0.181 1.868 1.636 -1.627 1.112 RESID 15 (V): 0.096 -0.118 -0.252 -0.964 0.358 -0.151 RESID 16 (S): 1.883 0.225 0.808 -1.233 1.768 -0.645 RESID 17 (Y): 1.706 -0.200 ----- ----- ----- 0.174 RESID 18 (E): 0.845 0.188 1.360 -0.502 0.837 -0.503 RESID 19 (T): 4.062 1.261 1.570 -0.257 1.621 1.495 RESID 20 (D): 1.643 0.215 0.725 0.529 0.203 0.026 RESID 21 (R): -5.724 -0.098 0.515 -0.372 -0.241 -0.131 RESID 22 (N): -8.504 -0.634 ----- 1.120 -0.124 -0.408 RESID 24 (D): 1.164 -0.237 0.696 1.071 -0.783 -0.167 RESID 25 (L): 1.316 -0.216 0.341 0.063 -2.377 -0.203 RESID 26 (A): -0.928 -0.148 ----- 0.701 -1.048 -0.010 RESID 27 (P): ----- -0.040 0.998 -0.042 0.868 ----- RESID 28 (R): -1.201 -0.451 1.005 1.181 -1.776 0.494 RESID 29 (Q): 0.280 -0.039 -0.370 -0.127 -0.357 -0.274 RESID 30 (I): -3.490 0.140 -0.140 0.252 2.930 -0.438 RESID 31 (A): 0.368 -0.070 -1.311 -0.311 1.935 -0.140 RESID 32 (R): 2.225 -0.110 -1.553 -0.321 -0.774 -0.275 RESID 33 (Y): 1.489 -0.176 ----- ----- ----- -0.578 RESID 34 (R): -2.509 0.668 ----- -0.598 0.748 -0.228 RESID 35 (T): 0.355 0.440 ----- 0.905 0.415 0.590 RESID 36 (D): 1.243 -0.085 -0.540 1.615 0.067 0.560 RESID 37 (N): -2.652 -0.046 -0.028 -0.204 -1.377 0.154 RESID 38 (G): 0.083 ----- 0.164 -0.215 ----- 0.648 RESID 39 (E): -1.065 -0.071 -1.718 1.450 1.232 -0.816 RESID 40 (E): -5.920 0.351 0.449 -1.088 1.694 -0.609 RESID 41 (F): -3.342 -0.116 ----- ----- ----- -0.055 RESID 42 (E): 1.496 -0.105 0.397 -0.321 0.264 -0.132 RESID 43 (V): 2.855 -0.049 ----- 0.432 2.479 0.297 RESID 44 (P): ----- 0.529 0.336 -1.602 0.553 ----- RESID 45 (F): -4.307 -0.022 ----- ----- ----- -0.055 RESID 46 (A): -2.080 -0.075 -0.185 0.886 -0.350 0.063 RESID 47 (D): -0.807 -0.090 -1.126 -0.092 -0.059 -0.008 RESID 48 (D): -2.964 -0.045 0.185 -1.693 -1.501 -0.185 RESID 49 (A): 1.333 -0.291 2.175 0.646 -1.028 -0.200 RESID 50 (E): 2.071 -0.145 0.355 1.183 -2.028 -0.143 RESID 51 (I): 2.927 0.303 ----- -0.373 1.849 -0.033 RESID 52 (P): ----- 0.149 -0.649 -0.313 0.249 ----- RESID 53 (G): -0.808 ----- 0.117 -0.415 ----- -0.037 RESID 54 (T): 1.633 0.601 -0.298 -1.394 0.651 0.035 RESID 55 (W): -1.258 -0.374 0.710 -0.608 -0.849 -0.834 RESID 56 (L): 5.246 0.183 -1.069 -0.708 -2.191 -0.342 RESID 57 (C): 3.137 -0.270 ----- 2.755 -0.666 -0.697 RESID 58 (R): ----- 0.135 -0.973 -0.382 0.495 ----- RESID 59 (N): -1.418 0.145 -0.280 -0.903 -0.741 -0.034 RESID 60 (G): 1.049 ----- -0.143 0.127 ----- 0.388 RESID 61 (M): -1.048 -0.137 -0.337 1.200 -0.133 -0.111 RESID 62 (E): -1.945 0.307 ----- -0.105 0.723 -0.048 RESID 63 (G): 2.653 ----- -1.169 -0.254 ----- 1.054 RESID 64 (T): -2.814 0.190 0.424 -0.063 -0.368 -0.084 RESID 65 (L): -0.874 -0.305 0.519 0.787 0.914 -0.380 RESID 66 (I): 4.604 -0.370 0.931 2.034 -1.875 0.806 RESID 67 (E): 4.214 -0.029 0.035 -0.764 1.237 -0.046 RESID 68 (G): -2.477 ----- 0.912 0.400 ----- -0.115 RESID 69 (D): 1.892 -0.470 0.042 1.855 -0.469 0.505 RESID 70 (L): 1.987 0.124 ----- -0.953 0.324 -0.402 RESID 71 (P): ----- ----- 0.601 0.421 2.031 ----- RESID 72 (E): 2.887 0.465 ----- -1.729 1.680 0.356 RESID 73 (P): ----- 0.042 1.259 0.374 -0.640 ----- RESID 74 (K): 0.077 -0.169 -1.016 1.109 -1.385 -0.006 RESID 75 (K): -0.261 -0.034 ----- 0.096 2.973 -0.321 RESID 76 (V): 3.312 0.037 0.291 -0.558 0.501 0.609 RESID 77 (K): 3.714 -0.124 ----- -0.534 -0.354 0.139 RESID 79 (P): ----- ----- -0.996 -0.537 -0.433 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 68 Average Difference: -0.346 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 66 Average Difference: -0.004 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 59 Average Difference: -0.242 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 72 Average Difference: -0.117 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 64 Average Difference: -0.030 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 68 Average Difference: -0.037 +/- 0.545 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.070 2.270 RESID 2 (M): CA 56.327 56.327 54.398 1.929 RESID 3 (A): N 124.076 124.076 123.766 0.310 RESID 3 (A): HA 4.281 4.281 4.734 -0.453 RESID 3 (A): CA 53.025 53.025 52.000 1.025 RESID 3 (A): CB 19.086 19.086 20.472 -1.386 RESID 3 (A): H 8.326 8.326 8.218 0.108 RESID 4 (D): N 118.673 118.673 119.222 -0.549 RESID 4 (D): HA 4.549 4.549 4.871 -0.322 RESID 4 (D): C 176.499 176.499 176.123 0.376 RESID 4 (D): CA 54.797 54.797 53.120 1.677 RESID 4 (D): CB 41.188 41.188 43.627 -2.439 RESID 4 (D): H 8.049 8.049 8.513 -0.464 RESID 5 (R): N 120.383 120.383 119.805 0.578 RESID 5 (R): HA 4.308 4.308 4.463 -0.155 RESID 5 (R): C 176.469 176.469 175.429 1.040 RESID 5 (R): CA 56.584 56.584 56.509 0.075 RESID 5 (R): CB 30.752 30.752 30.224 0.528 RESID 5 (R): H 8.058 8.058 8.110 -0.052 RESID 6 (V): N 120.669 120.669 116.116 4.553 RESID 6 (V): HA 4.059 4.059 4.336 -0.277 RESID 6 (V): C 176.285 176.285 174.762 1.523 RESID 6 (V): CA 62.747 62.747 60.973 1.774 RESID 6 (V): CB 32.600 32.600 34.030 -1.430 RESID 6 (V): H 8.020 8.020 7.554 0.466 RESID 7 (L): N 125.547 125.547 124.062 1.485 RESID 7 (L): HA 4.362 4.362 4.555 -0.193 RESID 7 (L): C 177.360 177.360 177.512 -0.152 RESID 7 (L): CA 55.196 55.196 54.200 0.996 RESID 7 (L): CB 42.304 42.304 42.485 -0.181 RESID 7 (L): H 8.235 8.235 8.220 0.015 RESID 8 (R): N 121.734 121.734 121.306 0.428 RESID 8 (R): HA 4.345 4.345 4.308 0.037 RESID 8 (R): C 177.802 177.802 176.078 1.724 RESID 8 (R): CA 56.374 56.374 56.877 -0.503 RESID 8 (R): CB 30.841 30.841 30.706 0.135 RESID 8 (R): H 8.280 8.280 8.699 -0.419 RESID 9 (G): N 109.647 109.647 111.741 -2.094 RESID 9 (G): C 174.225 174.225 173.055 1.170 RESID 9 (G): CA 45.347 45.347 44.355 0.993 RESID 9 (G): H 8.354 8.354 8.283 0.071 RESID 10 (S): N 115.620 115.620 115.401 0.219 RESID 10 (S): HA 4.475 4.475 4.505 -0.030 RESID 10 (S): C 174.691 174.691 174.634 0.057 RESID 10 (S): CA 58.446 58.446 58.071 0.375 RESID 10 (S): CB 64.049 64.049 63.657 0.393 RESID 10 (S): H 8.185 8.185 8.272 -0.087 RESID 11 (R): N 122.715 122.715 123.852 -1.137 RESID 11 (R): HA 4.383 4.383 4.558 -0.175 RESID 11 (R): C 176.278 176.278 175.697 0.581 RESID 11 (R): CA 56.181 56.181 54.904 1.276 RESID 11 (R): CB 30.590 30.590 28.082 2.508 RESID 11 (R): H 8.386 8.386 8.676 -0.290 RESID 12 (L): N 122.775 122.775 122.015 0.760 RESID 12 (L): HA 4.371 4.371 4.197 0.174 RESID 12 (L): C 176.823 176.823 178.067 -1.244 RESID 12 (L): CA 55.429 55.429 55.788 -0.359 RESID 12 (L): CB 42.347 42.347 42.165 0.182 RESID 12 (L): H 8.217 8.217 8.302 -0.085 RESID 13 (G): N 109.772 109.772 109.333 0.439 RESID 13 (G): C 173.740 173.740 172.546 1.194 RESID 13 (G): CA 45.250 45.250 45.282 -0.032 RESID 13 (G): H 8.338 8.338 8.950 -0.612 RESID 14 (A): N 123.692 123.692 122.803 0.889 RESID 14 (A): HA 4.376 4.376 4.681 -0.305 RESID 14 (A): C 177.684 177.684 176.900 0.784 RESID 14 (A): CA 52.454 52.454 51.521 0.933 RESID 14 (A): CB 19.439 19.439 20.759 -1.320 RESID 14 (A): H 8.047 8.047 8.069 -0.022 RESID 15 (V): N 118.835 118.835 117.611 1.224 RESID 15 (V): HA 4.138 4.138 3.806 0.332 RESID 15 (V): C 175.925 175.925 175.344 0.581 RESID 15 (V): CA 62.021 62.021 61.889 0.132 RESID 15 (V): CB 33.019 33.019 31.973 1.046 RESID 15 (V): H 8.042 8.042 8.160 -0.118 RESID 16 (S): N 118.794 118.794 116.182 2.612 RESID 16 (S): HA 4.475 4.475 4.578 -0.103 RESID 16 (S): C 174.069 174.069 173.921 0.148 RESID 16 (S): CA 57.828 57.828 57.770 0.058 RESID 16 (S): CB 64.013 64.013 64.179 -0.166 RESID 16 (S): H 8.219 8.219 7.956 0.263 RESID 17 (Y): N 122.260 122.260 117.769 4.491 RESID 17 (Y): HA 4.652 4.652 4.734 -0.082 RESID 17 (Y): H 8.199 8.199 7.135 1.064 RESID 18 (E): N 121.782 121.782 120.916 0.866 RESID 18 (E): HA 4.327 4.327 3.940 0.387 RESID 18 (E): C 176.661 176.661 175.592 1.069 RESID 18 (E): CA 56.717 56.717 57.263 -0.546 RESID 18 (E): CB 30.423 30.423 28.970 1.453 RESID 18 (E): H 8.383 8.383 8.594 -0.211 RESID 19 (T): N 114.132 114.132 108.188 5.944 RESID 19 (T): HA 4.325 4.325 4.133 0.192 RESID 19 (T): C 174.397 174.397 174.241 0.156 RESID 19 (T): CA 62.085 62.085 63.189 -1.104 RESID 19 (T): CB 69.671 69.671 67.667 2.004 RESID 19 (T): H 8.079 8.079 7.965 0.114 RESID 20 (D): N 122.401 122.401 121.126 1.275 RESID 20 (D): HA 4.628 4.628 4.593 0.034 RESID 20 (D): C 176.376 176.376 177.588 -1.212 RESID 20 (D): CA 54.433 54.433 54.558 -0.125 RESID 20 (D): CB 41.196 41.196 42.173 -0.978 RESID 20 (D): H 8.321 8.321 7.932 0.389 RESID 21 (R): N 121.010 121.010 121.341 -0.331 RESID 21 (R): HA 4.299 4.299 3.929 0.370 RESID 21 (R): C 176.202 176.202 175.873 0.329 RESID 21 (R): CA 56.330 56.330 56.949 -0.619 RESID 21 (R): CB 30.620 30.620 30.021 0.599 RESID 21 (R): H 8.189 8.189 8.354 -0.165 RESID 22 (N): N 118.684 118.684 115.988 2.696 RESID 22 (N): HA 4.665 4.665 4.296 0.369 RESID 22 (N): CA 53.427 53.427 53.361 0.066 RESID 22 (N): CB 38.740 38.740 37.209 1.531 RESID 22 (N): H 8.373 8.373 8.290 0.083 RESID 24 (D): N 120.787 120.787 120.186 0.601 RESID 24 (D): HA 4.579 4.579 4.327 0.252 RESID 24 (D): C 176.115 176.115 175.387 0.728 RESID 24 (D): CA 54.648 54.648 54.845 -0.197 RESID 24 (D): CB 41.104 41.104 41.290 -0.186 RESID 24 (D): H 8.309 8.309 8.521 -0.212 RESID 25 (L): N 121.597 121.597 120.664 0.933 RESID 25 (L): HA 4.347 4.347 4.574 -0.227 RESID 25 (L): C 176.751 176.751 175.881 0.870 RESID 25 (L): CA 54.849 54.849 54.683 0.166 RESID 25 (L): CB 42.389 42.389 42.928 -0.539 RESID 25 (L): H 8.070 8.070 8.226 -0.156 RESID 26 (A): N 125.667 125.667 125.394 0.273 RESID 26 (A): HA 4.580 4.580 4.761 -0.181 RESID 26 (A): CA 50.520 50.520 50.695 -0.175 RESID 26 (A): CB 18.271 18.271 19.203 -0.932 RESID 26 (A): H 8.084 8.084 8.203 -0.119 RESID 27 (P): HA 4.445 4.445 4.667 -0.222 RESID 27 (P): C 176.611 176.611 175.618 0.993 RESID 27 (P): CA 63.123 63.123 62.626 0.497 RESID 27 (P): CB 32.032 32.032 32.396 -0.364 RESID 28 (R): N 120.415 120.415 119.039 1.376 RESID 28 (R): HA 4.590 4.590 4.990 -0.400 RESID 28 (R): C 176.078 176.078 175.520 0.558 RESID 28 (R): CA 55.478 55.478 54.858 0.620 RESID 28 (R): CB 32.064 32.064 33.666 -1.602 RESID 28 (R): H 8.304 8.304 8.109 0.195 RESID 29 (Q): N 119.910 119.910 120.065 -0.155 RESID 29 (Q): HA 4.607 4.607 4.663 -0.056 RESID 29 (Q): C 174.364 174.364 174.804 -0.440 RESID 29 (Q): CA 54.864 54.864 55.181 -0.317 RESID 29 (Q): CB 31.310 31.310 31.328 -0.018 RESID 29 (Q): H 8.740 8.740 9.086 -0.346 RESID 30 (I): N 122.866 122.866 125.665 -2.799 RESID 30 (I): HA 4.607 4.607 4.488 0.119 RESID 30 (I): C 175.085 175.085 176.199 -1.114 RESID 30 (I): CA 59.582 59.582 60.881 -1.299 RESID 30 (I): CB 38.900 38.900 37.185 1.715 RESID 30 (I): H 8.423 8.423 8.696 -0.273 RESID 31 (A): N 131.578 131.578 131.619 -0.041 RESID 31 (A): HA 4.580 4.580 4.667 -0.087 RESID 31 (A): C 174.794 174.794 175.605 -0.811 RESID 31 (A): CA 50.483 50.483 50.758 -0.275 RESID 31 (A): CB 23.290 23.290 21.816 1.474 RESID 31 (A): H 8.805 8.805 8.872 -0.067 RESID 32 (R): N 120.518 120.518 118.947 1.571 RESID 32 (R): HA 5.457 5.457 5.570 -0.113 RESID 32 (R): C 173.912 173.912 175.442 -1.530 RESID 32 (R): CA 54.364 54.364 54.697 -0.333 RESID 32 (R): CB 33.477 33.477 33.826 -0.349 RESID 32 (R): H 8.285 8.285 8.608 -0.323 RESID 33 (Y): N 120.036 120.036 119.357 0.679 RESID 33 (Y): HA 5.015 5.015 5.259 -0.244 RESID 33 (Y): H 8.908 8.908 9.475 -0.567 RESID 34 (R): N 121.138 121.138 123.933 -2.795 RESID 34 (R): HA 5.830 5.830 5.198 0.632 RESID 34 (R): CA 54.008 54.008 54.700 -0.692 RESID 34 (R): CB 34.196 34.196 33.406 0.790 RESID 34 (R): H 8.932 8.932 9.237 -0.305 RESID 35 (T): N 119.525 119.525 119.633 -0.108 RESID 35 (T): HA 5.060 5.060 4.584 0.476 RESID 35 (T): CA 61.364 61.364 61.081 0.282 RESID 35 (T): CB 70.537 70.537 70.146 0.391 RESID 35 (T): H 9.579 9.579 8.967 0.612 RESID 36 (D): N 120.847 120.847 119.770 1.077 RESID 36 (D): HA 4.492 4.492 4.615 -0.123 RESID 36 (D): C 176.203 176.203 176.751 -0.548 RESID 36 (D): CA 57.693 57.693 56.226 1.467 RESID 36 (D): CB 40.824 40.824 40.686 0.138 RESID 36 (D): H 9.591 9.591 8.910 0.681 RESID 37 (N): N 114.763 114.763 117.323 -2.560 RESID 37 (N): HA 4.717 4.717 4.747 -0.030 RESID 37 (N): C 176.169 176.169 176.211 -0.042 RESID 37 (N): CA 52.621 52.621 52.885 -0.264 RESID 37 (N): CB 37.567 37.567 38.551 -0.984 RESID 37 (N): H 7.840 7.840 7.774 0.066 RESID 38 (G): N 108.761 108.761 108.487 0.274 RESID 38 (G): C 174.400 174.400 174.223 0.177 RESID 38 (G): CA 45.100 45.100 45.248 -0.148 RESID 38 (G): H 8.529 8.529 7.911 0.618 RESID 39 (E): N 120.688 120.688 121.886 -1.198 RESID 39 (E): HA 4.123 4.123 4.178 -0.055 RESID 39 (E): C 174.240 174.240 175.920 -1.680 RESID 39 (E): CA 57.736 57.736 56.443 1.293 RESID 39 (E): CB 31.146 31.146 29.912 1.234 RESID 39 (E): H 7.169 7.169 7.943 -0.774 RESID 40 (E): N 118.428 118.428 124.457 -6.029 RESID 40 (E): HA 5.611 5.611 5.390 0.221 RESID 40 (E): C 175.971 175.971 175.580 0.391 RESID 40 (E): CA 54.260 54.260 55.393 -1.133 RESID 40 (E): CB 33.358 33.358 31.981 1.377 RESID 40 (E): H 7.904 7.904 8.600 -0.696 RESID 41 (F): N 119.780 119.780 123.310 -3.530 RESID 41 (F): HA 4.748 4.748 4.862 -0.114 RESID 41 (F): H 9.195 9.195 9.171 0.024 RESID 42 (E): N 121.875 121.875 121.309 0.566 RESID 42 (E): HA 5.099 5.099 5.164 -0.065 RESID 42 (E): C 176.519 176.519 176.019 0.500 RESID 42 (E): CA 55.311 55.311 55.681 -0.370 RESID 42 (E): CB 31.526 31.526 31.245 0.281 RESID 42 (E): H 8.750 8.750 8.881 -0.131 RESID 43 (V): N 127.451 127.451 125.032 2.419 RESID 43 (V): HA 4.471 4.471 4.570 -0.099 RESID 43 (V): CA 59.164 59.164 58.498 0.666 RESID 43 (V): CB 36.059 36.059 33.788 2.271 RESID 43 (V): H 9.404 9.404 9.274 0.130 RESID 44 (P): HA 5.188 5.188 4.670 0.518 RESID 44 (P): C 176.234 176.234 175.621 0.613 RESID 44 (P): CA 61.310 61.310 62.580 -1.270 RESID 44 (P): CB 32.386 32.386 31.429 0.957 RESID 45 (F): N 119.984 119.984 125.233 -5.249 RESID 45 (F): HA 4.597 4.597 4.578 0.019 RESID 45 (F): H 8.904 8.904 9.009 -0.105 RESID 46 (A): N 123.127 123.127 126.366 -3.239 RESID 46 (A): HA 4.457 4.457 4.378 0.079 RESID 46 (A): C 178.306 178.306 178.366 -0.060 RESID 46 (A): CA 52.310 52.310 51.148 1.161 RESID 46 (A): CB 19.768 19.768 20.314 -0.546 RESID 46 (A): H 8.698 8.698 8.370 0.328 RESID 47 (D): N 119.553 119.553 120.369 -0.816 RESID 47 (D): HA 4.317 4.317 4.381 -0.064 RESID 47 (D): C 175.925 175.925 177.100 -1.175 RESID 47 (D): CA 56.533 56.533 56.654 -0.120 RESID 47 (D): CB 40.999 40.999 41.023 -0.024 RESID 47 (D): H 8.581 8.581 8.520 0.061 RESID 48 (D): N 115.591 115.591 118.252 -2.661 RESID 48 (D): HA 4.559 4.559 4.609 -0.050 RESID 48 (D): C 175.786 175.786 175.724 0.062 RESID 48 (D): CA 53.108 53.108 54.509 -1.401 RESID 48 (D): CB 40.032 40.032 41.226 -1.194 RESID 48 (D): H 8.267 8.267 8.529 -0.262 RESID 49 (A): N 122.557 122.557 121.222 1.335 RESID 49 (A): HA 4.372 4.372 4.663 -0.291 RESID 49 (A): C 177.382 177.382 175.229 2.153 RESID 49 (A): CA 52.025 52.025 51.445 0.580 RESID 49 (A): CB 20.826 20.826 21.855 -1.028 RESID 49 (A): H 7.406 7.406 7.591 -0.185 RESID 50 (E): N 120.785 120.785 118.952 1.833 RESID 50 (E): HA 4.223 4.223 4.382 -0.159 RESID 50 (E): C 175.524 175.524 175.189 0.335 RESID 50 (E): CA 55.425 55.425 54.330 1.095 RESID 50 (E): CB 30.153 30.153 32.112 -1.960 RESID 50 (E): H 8.220 8.220 8.382 -0.162 RESID 51 (I): N 127.057 127.057 124.251 2.806 RESID 51 (I): HA 3.512 3.512 3.190 0.322 RESID 51 (I): CA 57.945 57.945 58.633 -0.688 RESID 51 (I): CB 37.480 37.480 35.763 1.717 RESID 51 (I): H 8.182 8.182 8.215 -0.033 RESID 52 (P): HA 4.714 4.714 4.568 0.146 RESID 52 (P): C 177.921 177.921 178.567 -0.646 RESID 52 (P): CA 62.258 62.258 62.554 -0.296 RESID 52 (P): CB 32.985 32.985 32.823 0.162 RESID 53 (G): N 107.334 107.334 107.959 -0.625 RESID 53 (G): C 174.372 174.372 174.248 0.124 RESID 53 (G): CA 46.713 46.713 47.001 -0.288 RESID 53 (G): H 8.894 8.894 8.898 -0.004 RESID 54 (T): N 110.577 110.577 108.583 1.994 RESID 54 (T): HA 5.668 5.668 5.016 0.652 RESID 54 (T): C 172.778 172.778 173.113 -0.335 RESID 54 (T): CA 59.297 59.297 60.193 -0.895 RESID 54 (T): CB 72.778 72.778 71.657 1.121 RESID 54 (T): H 7.669 7.669 7.626 0.043 RESID 55 (W): N 120.997 120.997 122.490 -1.493 RESID 55 (W): HA 4.450 4.450 4.859 -0.409 RESID 55 (W): C 174.283 174.283 173.730 0.553 RESID 55 (W): CA 56.208 56.208 56.808 -0.600 RESID 55 (W): CB 31.498 31.498 32.809 -1.311 RESID 55 (W): H 8.175 8.175 9.063 -0.888 RESID 56 (L): N 130.472 130.472 125.620 4.852 RESID 56 (L): HA 4.187 4.187 4.032 0.155 RESID 56 (L): C 175.164 175.164 176.365 -1.201 RESID 56 (L): CA 54.689 54.689 55.456 -0.767 RESID 56 (L): CB 39.940 39.940 42.137 -2.197 RESID 56 (L): H 7.372 7.372 7.726 -0.354 RESID 57 (C): N 125.569 125.569 122.694 2.875 RESID 57 (C): HA 4.304 4.304 4.549 -0.245 RESID 57 (C): CA 59.968 59.968 56.989 2.978 RESID 57 (C): CB 29.133 29.133 30.236 -1.103 RESID 57 (C): H 8.121 8.121 8.733 -0.612 RESID 58 (R): HA 3.998 3.998 3.798 0.200 RESID 58 (R): C 175.571 175.571 176.256 -0.685 RESID 58 (R): CA 58.250 58.250 58.722 -0.472 RESID 58 (R): CB 29.992 29.992 29.602 0.391 RESID 59 (N): N 114.999 114.999 116.446 -1.447 RESID 59 (N): HA 4.624 4.624 4.513 0.111 RESID 59 (N): C 175.929 175.929 176.227 -0.298 RESID 59 (N): CA 52.391 52.391 53.399 -1.008 RESID 59 (N): CB 37.672 37.672 38.455 -0.783 RESID 59 (N): H 6.928 6.928 6.945 -0.017 RESID 60 (G): N 107.329 107.329 106.223 1.106 RESID 60 (G): C 173.345 173.345 173.486 -0.141 RESID 60 (G): CA 45.277 45.277 45.091 0.186 RESID 60 (G): H 8.230 8.230 7.882 0.348 RESID 61 (M): N 118.228 118.228 119.306 -1.078 RESID 61 (M): HA 4.548 4.548 4.705 -0.157 RESID 61 (M): C 174.356 174.356 174.653 -0.297 RESID 61 (M): CA 54.209 54.209 52.947 1.262 RESID 61 (M): CB 35.036 35.036 35.418 -0.382 RESID 61 (M): H 7.399 7.399 7.458 -0.059 RESID 62 (E): N 121.898 121.898 123.514 -1.616 RESID 62 (E): HA 4.511 4.511 4.182 0.329 RESID 62 (E): CA 56.573 56.573 56.735 -0.162 RESID 62 (E): CB 30.516 30.516 29.728 0.788 RESID 62 (E): H 8.736 8.736 8.786 -0.050 RESID 63 (G): N 116.874 116.874 114.309 2.565 RESID 63 (G): C 172.166 172.166 173.375 -1.209 RESID 63 (G): CA 44.281 44.281 44.592 -0.311 RESID 63 (G): H 9.780 9.780 8.647 1.133 RESID 64 (T): N 116.937 116.937 119.778 -2.841 RESID 64 (T): HA 5.059 5.059 4.839 0.220 RESID 64 (T): C 174.688 174.688 174.111 0.577 RESID 64 (T): CA 61.917 61.917 62.315 -0.398 RESID 64 (T): CB 70.939 70.939 71.337 -0.398 RESID 64 (T): H 8.816 8.816 8.880 -0.064 RESID 65 (L): N 129.791 129.791 130.335 -0.544 RESID 65 (L): HA 3.785 3.785 4.124 -0.339 RESID 65 (L): C 176.585 176.585 176.031 0.554 RESID 65 (L): CA 56.115 56.115 55.718 0.397 RESID 65 (L): CB 43.242 43.242 42.424 0.818 RESID 65 (L): H 8.185 8.185 8.444 -0.259 RESID 66 (I): N 127.678 127.678 124.103 3.575 RESID 66 (I): HA 4.128 4.128 4.630 -0.502 RESID 66 (I): C 175.698 175.698 174.247 1.451 RESID 66 (I): CA 60.945 60.945 59.154 1.791 RESID 66 (I): CB 38.591 38.591 41.586 -2.995 RESID 66 (I): H 8.712 8.712 8.188 0.524 RESID 67 (E): N 126.146 126.146 122.373 3.773 RESID 67 (E): HA 4.309 4.309 4.590 -0.281 RESID 67 (E): C 176.557 176.557 176.842 -0.285 RESID 67 (E): CA 56.551 56.551 55.502 1.049 RESID 67 (E): CB 31.051 31.051 31.749 -0.698 RESID 67 (E): H 8.389 8.389 8.416 -0.027 RESID 68 (G): N 109.660 109.660 111.388 -1.728 RESID 68 (G): C 173.461 173.461 173.947 -0.486 RESID 68 (G): CA 45.184 45.184 44.470 0.714 RESID 68 (G): H 8.336 8.336 8.665 -0.329 RESID 69 (D): N 120.238 120.238 119.077 1.161 RESID 69 (D): HA 4.626 4.626 4.379 0.247 RESID 69 (D): C 175.943 175.943 175.937 0.006 RESID 69 (D): CA 54.172 54.172 54.370 -0.198 RESID 69 (D): CB 41.340 41.340 41.386 -0.046 RESID 69 (D): H 8.230 8.230 8.144 0.086 RESID 70 (L): N 123.251 123.251 123.207 0.044 RESID 70 (L): HA 4.617 4.617 4.510 0.107 RESID 70 (L): CA 52.960 52.960 54.178 -1.218 RESID 70 (L): CB 42.082 42.082 42.173 -0.091 RESID 70 (L): H 8.119 8.119 8.232 -0.113 RESID 71 (P): C 176.637 176.637 175.866 0.771 RESID 71 (P): CA 62.920 62.920 63.111 -0.192 RESID 71 (P): CB 32.045 32.045 30.295 1.750 RESID 72 (E): N 121.854 121.854 117.447 4.407 RESID 72 (E): HA 4.536 4.536 3.948 0.588 RESID 72 (E): CA 54.700 54.700 56.315 -1.615 RESID 72 (E): CB 29.932 29.932 28.241 1.691 RESID 72 (E): H 8.292 8.292 8.004 0.288 RESID 73 (P): HA 4.432 4.432 4.381 0.051 RESID 73 (P): C 177.042 177.042 175.935 1.107 RESID 73 (P): CA 63.552 63.552 63.669 -0.117 RESID 73 (P): CB 32.034 32.034 32.050 -0.016 RESID 74 (K): N 120.562 120.562 121.039 -0.477 RESID 74 (K): HA 4.284 4.284 4.636 -0.352 RESID 74 (K): C 176.581 176.581 174.745 1.836 RESID 74 (K): CA 56.258 56.258 55.522 0.737 RESID 74 (K): CB 32.876 32.876 34.281 -1.405 RESID 74 (K): H 8.336 8.336 8.045 0.291 RESID 75 (K): N 122.512 122.512 121.909 0.603 RESID 75 (K): HA 4.358 4.358 4.534 -0.176 RESID 75 (K): CA 56.163 56.163 55.495 0.668 RESID 75 (K): CB 33.111 33.111 34.239 -1.128 RESID 75 (K): H 8.208 8.208 8.464 -0.256 RESID 76 (V): N 121.638 121.638 122.298 -0.660 RESID 76 (V): HA 4.116 4.116 4.281 -0.165 RESID 76 (V): C 175.802 175.802 175.050 0.752 RESID 76 (V): CA 62.002 62.002 62.133 -0.131 RESID 76 (V): CB 33.053 33.053 32.374 0.679 RESID 76 (V): H 8.076 8.076 8.458 -0.382 RESID 77 (K): N 127.091 127.091 123.288 3.803 RESID 77 (K): HA 4.639 4.639 4.712 -0.073 RESID 77 (K): CA 53.971 53.971 54.153 -0.181 RESID 77 (K): CB 32.666 32.666 33.831 -1.165 RESID 77 (K): H 8.383 8.383 8.347 0.036 RESID 79 (P): C 176.060 176.060 177.022 -0.962 RESID 79 (P): CA 63.267 63.267 63.688 -0.421 RESID 79 (P): CB 31.907 31.907 32.245 -0.338 N HA C CA CB H RESID 3 (A): 0.310 -0.453 ----- 1.025 -1.386 0.108 RESID 4 (D): -0.549 -0.322 0.376 1.677 -2.439 -0.464 RESID 5 (R): 0.578 -0.155 1.040 0.075 0.528 -0.052 RESID 6 (V): 4.553 -0.277 1.523 1.774 -1.430 0.466 RESID 7 (L): 1.485 -0.193 -0.152 0.996 -0.181 0.015 RESID 8 (R): 0.428 0.037 1.724 -0.503 0.135 -0.419 RESID 9 (G): -2.094 ----- 1.170 0.993 ----- 0.071 RESID 10 (S): 0.219 -0.030 0.057 0.375 0.393 -0.087 RESID 11 (R): -1.137 -0.175 0.581 1.276 2.508 -0.290 RESID 12 (L): 0.760 0.174 -1.244 -0.359 0.182 -0.085 RESID 13 (G): 0.439 ----- 1.194 -0.032 ----- -0.612 RESID 14 (A): 0.889 -0.305 0.784 0.933 -1.320 -0.022 RESID 15 (V): 1.224 0.332 0.581 0.132 1.046 -0.118 RESID 16 (S): 2.612 -0.103 0.148 0.058 -0.166 0.263 RESID 17 (Y): 4.491 -0.082 ----- ----- ----- 1.064 RESID 18 (E): 0.866 0.387 1.069 -0.546 1.453 -0.211 RESID 19 (T): 5.944 0.192 0.156 -1.104 2.004 0.114 RESID 20 (D): 1.275 0.034 -1.212 -0.125 -0.978 0.389 RESID 21 (R): -0.331 0.370 0.329 -0.619 0.599 -0.165 RESID 22 (N): 2.696 0.369 ----- 0.066 1.531 0.083 RESID 24 (D): 0.601 0.252 0.728 -0.197 -0.186 -0.212 RESID 25 (L): 0.933 -0.227 0.870 0.166 -0.539 -0.156 RESID 26 (A): 0.273 -0.181 ----- -0.175 -0.932 -0.119 RESID 27 (P): ----- -0.222 0.993 0.497 -0.364 ----- RESID 28 (R): 1.376 -0.400 0.558 0.620 -1.602 0.195 RESID 29 (Q): -0.155 -0.056 -0.440 -0.317 -0.018 -0.346 RESID 30 (I): -2.799 0.119 -1.114 -1.299 1.715 -0.273 RESID 31 (A): -0.041 -0.087 -0.811 -0.275 1.474 -0.067 RESID 32 (R): 1.571 -0.113 -1.530 -0.333 -0.349 -0.323 RESID 33 (Y): 0.679 -0.244 ----- ----- ----- -0.567 RESID 34 (R): -2.795 0.632 ----- -0.692 0.790 -0.305 RESID 35 (T): -0.108 0.476 ----- 0.282 0.391 0.612 RESID 36 (D): 1.077 -0.123 -0.548 1.467 0.138 0.681 RESID 37 (N): -2.560 -0.030 -0.042 -0.264 -0.984 0.066 RESID 38 (G): 0.274 ----- 0.177 -0.148 ----- 0.618 RESID 39 (E): -1.198 -0.055 -1.680 1.293 1.234 -0.774 RESID 40 (E): -6.029 0.221 0.391 -1.133 1.377 -0.696 RESID 41 (F): -3.530 -0.114 ----- ----- ----- 0.024 RESID 42 (E): 0.566 -0.065 0.500 -0.370 0.281 -0.131 RESID 43 (V): 2.419 -0.099 ----- 0.666 2.271 0.130 RESID 44 (P): ----- 0.518 0.613 -1.270 0.957 ----- RESID 45 (F): -5.249 0.019 ----- ----- ----- -0.105 RESID 46 (A): -3.239 0.079 -0.060 1.161 -0.546 0.328 RESID 47 (D): -0.816 -0.064 -1.175 -0.120 -0.024 0.061 RESID 48 (D): -2.661 -0.050 0.062 -1.401 -1.194 -0.262 RESID 49 (A): 1.335 -0.291 2.153 0.580 -1.028 -0.185 RESID 50 (E): 1.833 -0.159 0.335 1.095 -1.960 -0.162 RESID 51 (I): 2.806 0.322 ----- -0.688 1.717 -0.033 RESID 52 (P): ----- 0.146 -0.646 -0.296 0.162 ----- RESID 53 (G): -0.625 ----- 0.124 -0.288 ----- -0.004 RESID 54 (T): 1.994 0.652 -0.335 -0.895 1.121 0.043 RESID 55 (W): -1.493 -0.409 0.553 -0.600 -1.311 -0.888 RESID 56 (L): 4.852 0.155 -1.201 -0.767 -2.197 -0.354 RESID 57 (C): 2.875 -0.245 ----- 2.978 -1.103 -0.612 RESID 58 (R): ----- 0.200 -0.685 -0.472 0.391 ----- RESID 59 (N): -1.447 0.111 -0.298 -1.008 -0.783 -0.017 RESID 60 (G): 1.106 ----- -0.141 0.186 ----- 0.348 RESID 61 (M): -1.078 -0.157 -0.297 1.262 -0.382 -0.059 RESID 62 (E): -1.616 0.329 ----- -0.162 0.788 -0.050 RESID 63 (G): 2.565 ----- -1.209 -0.311 ----- 1.133 RESID 64 (T): -2.841 0.220 0.577 -0.398 -0.398 -0.064 RESID 65 (L): -0.544 -0.339 0.554 0.397 0.818 -0.259 RESID 66 (I): 3.575 -0.502 1.451 1.791 -2.995 0.524 RESID 67 (E): 3.773 -0.281 -0.285 1.049 -0.698 -0.027 RESID 68 (G): -1.728 ----- -0.486 0.714 ----- -0.329 RESID 69 (D): 1.161 0.247 0.006 -0.198 -0.046 0.086 RESID 70 (L): 0.044 0.107 ----- -1.218 -0.091 -0.113 RESID 71 (P): ----- ----- 0.771 -0.192 1.750 ----- RESID 72 (E): 4.407 0.588 ----- -1.615 1.691 0.288 RESID 73 (P): ----- 0.051 1.107 -0.117 -0.016 ----- RESID 74 (K): -0.477 -0.352 1.836 0.737 -1.405 0.291 RESID 75 (K): 0.603 -0.176 ----- 0.668 -1.128 -0.256 RESID 76 (V): -0.660 -0.165 0.752 -0.131 0.679 -0.382 RESID 77 (K): 3.803 -0.073 ----- -0.181 -1.165 0.036 RESID 79 (P): ----- ----- -0.962 -0.421 -0.338 ----- DATA CS_STAT_INFO N RMS: 2.352 ppm Count: 68 Average Difference: -0.404 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 66 Average Difference: 0.000 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 59 Average Difference: -0.196 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 72 Average Difference: -0.107 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 64 Average Difference: 0.024 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 68 Average Difference: 0.039 +/- 0.376 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.244 0.096 RESID 2 (M): CA 56.327 56.327 55.273 1.054 RESID 3 (A): N 124.076 124.076 124.437 -0.361 RESID 3 (A): HA 4.281 4.281 4.480 -0.199 RESID 3 (A): CA 53.025 53.025 51.997 1.028 RESID 3 (A): CB 19.086 19.086 19.467 -0.381 RESID 3 (A): H 8.326 8.326 8.528 -0.202 RESID 4 (D): N 118.673 118.673 117.788 0.885 RESID 4 (D): HA 4.549 4.549 4.824 -0.275 RESID 4 (D): C 176.499 176.499 175.362 1.137 RESID 4 (D): CA 54.797 54.797 53.422 1.375 RESID 4 (D): CB 41.188 41.188 42.487 -1.299 RESID 4 (D): H 8.049 8.049 8.319 -0.270 RESID 5 (R): N 120.383 120.383 122.244 -1.861 RESID 5 (R): HA 4.308 4.308 4.566 -0.258 RESID 5 (R): C 176.469 176.469 175.885 0.584 RESID 5 (R): CA 56.584 56.584 56.551 0.033 RESID 5 (R): CB 30.752 30.752 30.869 -0.117 RESID 5 (R): H 8.058 8.058 8.700 -0.642 RESID 6 (V): N 120.669 120.669 120.022 0.647 RESID 6 (V): HA 4.059 4.059 4.453 -0.394 RESID 6 (V): C 176.285 176.285 174.642 1.643 RESID 6 (V): CA 62.747 62.747 61.244 1.503 RESID 6 (V): CB 32.600 32.600 33.239 -0.639 RESID 6 (V): H 8.020 8.020 8.055 -0.035 RESID 7 (L): N 125.547 125.547 122.974 2.573 RESID 7 (L): HA 4.362 4.362 4.468 -0.106 RESID 7 (L): C 177.360 177.360 176.892 0.468 RESID 7 (L): CA 55.196 55.196 54.234 0.962 RESID 7 (L): CB 42.304 42.304 42.462 -0.158 RESID 7 (L): H 8.235 8.235 8.145 0.090 RESID 8 (R): N 121.734 121.734 121.128 0.606 RESID 8 (R): HA 4.345 4.345 4.389 -0.044 RESID 8 (R): C 177.802 177.802 176.485 1.317 RESID 8 (R): CA 56.374 56.374 55.868 0.506 RESID 8 (R): CB 30.841 30.841 31.565 -0.724 RESID 8 (R): H 8.280 8.280 8.196 0.084 RESID 9 (G): N 109.647 109.647 111.591 -1.944 RESID 9 (G): C 174.225 174.225 173.727 0.498 RESID 9 (G): CA 45.347 45.347 44.517 0.830 RESID 9 (G): H 8.354 8.354 8.757 -0.403 RESID 10 (S): N 115.620 115.620 118.067 -2.447 RESID 10 (S): HA 4.475 4.475 4.806 -0.331 RESID 10 (S): C 174.691 174.691 174.021 0.670 RESID 10 (S): CA 58.446 58.446 57.718 0.728 RESID 10 (S): CB 64.049 64.049 64.207 -0.158 RESID 10 (S): H 8.185 8.185 8.250 -0.065 RESID 11 (R): N 122.715 122.715 122.650 0.065 RESID 11 (R): HA 4.383 4.383 4.324 0.059 RESID 11 (R): C 176.278 176.278 176.817 -0.539 RESID 11 (R): CA 56.181 56.181 56.834 -0.653 RESID 11 (R): CB 30.590 30.590 30.878 -0.288 RESID 11 (R): H 8.386 8.386 8.120 0.266 RESID 12 (L): N 122.775 122.775 125.135 -2.360 RESID 12 (L): HA 4.371 4.371 4.580 -0.209 RESID 12 (L): C 176.823 176.823 178.461 -1.638 RESID 12 (L): CA 55.429 55.429 56.140 -0.711 RESID 12 (L): CB 42.347 42.347 41.655 0.692 RESID 12 (L): H 8.217 8.217 8.452 -0.235 RESID 13 (G): N 109.772 109.772 106.085 3.687 RESID 13 (G): C 173.740 173.740 174.701 -0.961 RESID 13 (G): CA 45.250 45.250 44.648 0.602 RESID 13 (G): H 8.338 8.338 7.967 0.371 RESID 14 (A): N 123.692 123.692 122.441 1.251 RESID 14 (A): HA 4.376 4.376 4.121 0.255 RESID 14 (A): C 177.684 177.684 176.338 1.346 RESID 14 (A): CA 52.454 52.454 53.459 -1.006 RESID 14 (A): CB 19.439 19.439 17.383 2.056 RESID 14 (A): H 8.047 8.047 8.068 -0.021 RESID 15 (V): N 118.835 118.835 109.326 9.509 RESID 15 (V): HA 4.138 4.138 4.442 -0.304 RESID 15 (V): C 175.925 175.925 174.055 1.870 RESID 15 (V): CA 62.021 62.021 59.136 2.885 RESID 15 (V): CB 33.019 33.019 35.321 -2.302 RESID 15 (V): H 8.042 8.042 7.470 0.572 RESID 16 (S): N 118.794 118.794 116.610 2.184 RESID 16 (S): HA 4.475 4.475 4.438 0.037 RESID 16 (S): C 174.069 174.069 173.784 0.285 RESID 16 (S): CA 57.828 57.828 58.710 -0.882 RESID 16 (S): CB 64.013 64.013 63.793 0.220 RESID 16 (S): H 8.219 8.219 8.355 -0.136 RESID 17 (Y): N 122.260 122.260 120.903 1.357 RESID 17 (Y): HA 4.652 4.652 4.784 -0.132 RESID 17 (Y): H 8.199 8.199 8.175 0.024 RESID 18 (E): N 121.782 121.782 119.522 2.260 RESID 18 (E): HA 4.327 4.327 4.487 -0.160 RESID 18 (E): C 176.661 176.661 174.815 1.846 RESID 18 (E): CA 56.717 56.717 56.455 0.262 RESID 18 (E): CB 30.423 30.423 30.690 -0.267 RESID 18 (E): H 8.383 8.383 7.830 0.553 RESID 19 (T): N 114.132 114.132 112.321 1.811 RESID 19 (T): HA 4.325 4.325 4.677 -0.352 RESID 19 (T): C 174.397 174.397 173.058 1.339 RESID 19 (T): CA 62.085 62.085 60.775 1.310 RESID 19 (T): CB 69.671 69.671 70.063 -0.392 RESID 19 (T): H 8.079 8.079 7.668 0.411 RESID 20 (D): N 122.401 122.401 123.601 -1.200 RESID 20 (D): HA 4.628 4.628 4.865 -0.237 RESID 20 (D): C 176.376 176.376 176.885 -0.509 RESID 20 (D): CA 54.433 54.433 52.870 1.563 RESID 20 (D): CB 41.196 41.196 44.154 -2.958 RESID 20 (D): H 8.321 8.321 8.674 -0.353 RESID 21 (R): N 121.010 121.010 123.307 -2.297 RESID 21 (R): HA 4.299 4.299 4.224 0.075 RESID 21 (R): C 176.202 176.202 175.873 0.329 RESID 21 (R): CA 56.330 56.330 57.330 -1.000 RESID 21 (R): CB 30.620 30.620 29.697 0.923 RESID 21 (R): H 8.189 8.189 8.668 -0.479 RESID 22 (N): N 118.684 118.684 118.666 0.018 RESID 22 (N): HA 4.665 4.665 4.846 -0.181 RESID 22 (N): CA 53.427 53.427 52.386 1.041 RESID 22 (N): CB 38.740 38.740 38.650 0.090 RESID 22 (N): H 8.373 8.373 8.462 -0.089 RESID 24 (D): N 120.787 120.787 117.579 3.208 RESID 24 (D): HA 4.579 4.579 4.832 -0.253 RESID 24 (D): C 176.115 176.115 174.457 1.658 RESID 24 (D): CA 54.648 54.648 53.697 0.951 RESID 24 (D): CB 41.104 41.104 44.193 -3.089 RESID 24 (D): H 8.309 8.309 8.304 0.005 RESID 25 (L): N 121.597 121.597 121.323 0.274 RESID 25 (L): HA 4.347 4.347 4.616 -0.269 RESID 25 (L): C 176.751 176.751 176.272 0.479 RESID 25 (L): CA 54.849 54.849 54.351 0.498 RESID 25 (L): CB 42.389 42.389 44.840 -2.451 RESID 25 (L): H 8.070 8.070 8.124 -0.054 RESID 26 (A): N 125.667 125.667 124.382 1.285 RESID 26 (A): HA 4.580 4.580 4.153 0.427 RESID 26 (A): CA 50.520 50.520 51.208 -0.688 RESID 26 (A): CB 18.271 18.271 17.497 0.774 RESID 26 (A): H 8.084 8.084 8.765 -0.681 RESID 27 (P): HA 4.445 4.445 4.406 0.039 RESID 27 (P): C 176.611 176.611 175.765 0.846 RESID 27 (P): CA 63.123 63.123 63.292 -0.169 RESID 27 (P): CB 32.032 32.032 31.977 0.055 RESID 28 (R): N 120.415 120.415 121.249 -0.834 RESID 28 (R): HA 4.590 4.590 5.196 -0.606 RESID 28 (R): C 176.078 176.078 174.834 1.244 RESID 28 (R): CA 55.478 55.478 54.314 1.164 RESID 28 (R): CB 32.064 32.064 33.656 -1.592 RESID 28 (R): H 8.304 8.304 8.199 0.105 RESID 29 (Q): N 119.910 119.910 119.549 0.361 RESID 29 (Q): HA 4.607 4.607 4.651 -0.044 RESID 29 (Q): C 174.364 174.364 174.754 -0.390 RESID 29 (Q): CA 54.864 54.864 55.245 -0.381 RESID 29 (Q): CB 31.310 31.310 31.488 -0.178 RESID 29 (Q): H 8.740 8.740 9.033 -0.293 RESID 30 (I): N 122.866 122.866 126.353 -3.487 RESID 30 (I): HA 4.607 4.607 4.371 0.236 RESID 30 (I): C 175.085 175.085 175.838 -0.753 RESID 30 (I): CA 59.582 59.582 60.709 -1.127 RESID 30 (I): CB 38.900 38.900 37.035 1.865 RESID 30 (I): H 8.423 8.423 8.729 -0.306 RESID 31 (A): N 131.578 131.578 130.664 0.914 RESID 31 (A): HA 4.580 4.580 4.652 -0.072 RESID 31 (A): C 174.794 174.794 175.972 -1.178 RESID 31 (A): CA 50.483 50.483 50.499 -0.016 RESID 31 (A): CB 23.290 23.290 21.511 1.779 RESID 31 (A): H 8.805 8.805 8.611 0.194 RESID 32 (R): N 120.518 120.518 119.855 0.663 RESID 32 (R): HA 5.457 5.457 5.491 -0.034 RESID 32 (R): C 173.912 173.912 175.576 -1.664 RESID 32 (R): CA 54.364 54.364 54.606 -0.242 RESID 32 (R): CB 33.477 33.477 33.634 -0.157 RESID 32 (R): H 8.285 8.285 8.140 0.145 RESID 33 (Y): N 120.036 120.036 119.168 0.868 RESID 33 (Y): HA 5.015 5.015 5.209 -0.194 RESID 33 (Y): H 8.908 8.908 9.435 -0.527 RESID 34 (R): N 121.138 121.138 124.191 -3.053 RESID 34 (R): HA 5.830 5.830 5.180 0.650 RESID 34 (R): CA 54.008 54.008 54.741 -0.733 RESID 34 (R): CB 34.196 34.196 33.308 0.888 RESID 34 (R): H 8.932 8.932 9.159 -0.227 RESID 35 (T): N 119.525 119.525 119.598 -0.073 RESID 35 (T): HA 5.060 5.060 4.600 0.460 RESID 35 (T): CA 61.364 61.364 60.981 0.383 RESID 35 (T): CB 70.537 70.537 70.191 0.346 RESID 35 (T): H 9.579 9.579 8.974 0.605 RESID 36 (D): N 120.847 120.847 119.805 1.042 RESID 36 (D): HA 4.492 4.492 4.617 -0.125 RESID 36 (D): C 176.203 176.203 176.727 -0.524 RESID 36 (D): CA 57.693 57.693 56.209 1.484 RESID 36 (D): CB 40.824 40.824 40.679 0.145 RESID 36 (D): H 9.591 9.591 8.914 0.677 RESID 37 (N): N 114.763 114.763 117.346 -2.583 RESID 37 (N): HA 4.717 4.717 4.746 -0.029 RESID 37 (N): C 176.169 176.169 176.224 -0.055 RESID 37 (N): CA 52.621 52.621 52.886 -0.265 RESID 37 (N): CB 37.567 37.567 38.548 -0.981 RESID 37 (N): H 7.840 7.840 7.782 0.058 RESID 38 (G): N 108.761 108.761 108.476 0.285 RESID 38 (G): C 174.400 174.400 174.216 0.184 RESID 38 (G): CA 45.100 45.100 45.242 -0.142 RESID 38 (G): H 8.529 8.529 7.933 0.596 RESID 39 (E): N 120.688 120.688 121.931 -1.243 RESID 39 (E): HA 4.123 4.123 4.181 -0.058 RESID 39 (E): C 174.240 174.240 175.926 -1.686 RESID 39 (E): CA 57.736 57.736 56.411 1.325 RESID 39 (E): CB 31.146 31.146 29.902 1.244 RESID 39 (E): H 7.169 7.169 7.933 -0.764 RESID 40 (E): N 118.428 118.428 124.385 -5.957 RESID 40 (E): HA 5.611 5.611 5.292 0.319 RESID 40 (E): C 175.971 175.971 175.432 0.539 RESID 40 (E): CA 54.260 54.260 55.484 -1.224 RESID 40 (E): CB 33.358 33.358 31.744 1.614 RESID 40 (E): H 7.904 7.904 8.521 -0.617 RESID 41 (F): N 119.780 119.780 122.525 -2.745 RESID 41 (F): HA 4.748 4.748 4.883 -0.135 RESID 41 (F): H 9.195 9.195 9.139 0.056 RESID 42 (E): N 121.875 121.875 120.539 1.336 RESID 42 (E): HA 5.099 5.099 5.131 -0.032 RESID 42 (E): C 176.519 176.519 176.094 0.425 RESID 42 (E): CA 55.311 55.311 55.858 -0.547 RESID 42 (E): CB 31.526 31.526 31.094 0.432 RESID 42 (E): H 8.750 8.750 8.857 -0.107 RESID 43 (V): N 127.451 127.451 125.356 2.095 RESID 43 (V): HA 4.471 4.471 4.423 0.048 RESID 43 (V): CA 59.164 59.164 59.151 0.013 RESID 43 (V): CB 36.059 36.059 33.323 2.736 RESID 43 (V): H 9.404 9.404 9.276 0.128 RESID 44 (P): HA 5.188 5.188 4.711 0.477 RESID 44 (P): C 176.234 176.234 175.739 0.495 RESID 44 (P): CA 61.310 61.310 62.608 -1.298 RESID 44 (P): CB 32.386 32.386 31.749 0.637 RESID 45 (F): N 119.984 119.984 125.255 -5.271 RESID 45 (F): HA 4.597 4.597 4.583 0.014 RESID 45 (F): H 8.904 8.904 9.068 -0.164 RESID 46 (A): N 123.127 123.127 125.881 -2.754 RESID 46 (A): HA 4.457 4.457 4.494 -0.037 RESID 46 (A): C 178.306 178.306 178.306 0.000 RESID 46 (A): CA 52.310 52.310 51.019 1.291 RESID 46 (A): CB 19.768 19.768 20.396 -0.628 RESID 46 (A): H 8.698 8.698 8.315 0.383 RESID 47 (D): N 119.553 119.553 120.494 -0.941 RESID 47 (D): HA 4.317 4.317 4.381 -0.064 RESID 47 (D): C 175.925 175.925 177.111 -1.186 RESID 47 (D): CA 56.533 56.533 56.627 -0.094 RESID 47 (D): CB 40.999 40.999 41.051 -0.052 RESID 47 (D): H 8.581 8.581 8.626 -0.045 RESID 48 (D): N 115.591 115.591 118.249 -2.658 RESID 48 (D): HA 4.559 4.559 4.605 -0.046 RESID 48 (D): C 175.786 175.786 175.771 0.015 RESID 48 (D): CA 53.108 53.108 54.499 -1.391 RESID 48 (D): CB 40.032 40.032 41.226 -1.194 RESID 48 (D): H 8.267 8.267 8.544 -0.277 RESID 49 (A): N 122.557 122.557 121.183 1.374 RESID 49 (A): HA 4.372 4.372 4.698 -0.326 RESID 49 (A): C 177.382 177.382 174.871 2.511 RESID 49 (A): CA 52.025 52.025 51.311 0.714 RESID 49 (A): CB 20.826 20.826 21.717 -0.891 RESID 49 (A): H 7.406 7.406 7.672 -0.266 RESID 50 (E): N 120.785 120.785 117.269 3.516 RESID 50 (E): HA 4.223 4.223 4.410 -0.187 RESID 50 (E): C 175.524 175.524 174.894 0.630 RESID 50 (E): CA 55.425 55.425 54.621 0.804 RESID 50 (E): CB 30.153 30.153 31.690 -1.537 RESID 50 (E): H 8.220 8.220 8.282 -0.062 RESID 51 (I): N 127.057 127.057 123.007 4.050 RESID 51 (I): HA 3.512 3.512 3.297 0.215 RESID 51 (I): CA 57.945 57.945 58.496 -0.551 RESID 51 (I): CB 37.480 37.480 35.657 1.823 RESID 51 (I): H 8.182 8.182 8.216 -0.034 RESID 52 (P): HA 4.714 4.714 4.565 0.149 RESID 52 (P): C 177.921 177.921 178.574 -0.653 RESID 52 (P): CA 62.258 62.258 62.567 -0.309 RESID 52 (P): CB 32.985 32.985 32.826 0.159 RESID 53 (G): N 107.334 107.334 108.125 -0.791 RESID 53 (G): C 174.372 174.372 174.237 0.135 RESID 53 (G): CA 46.713 46.713 47.126 -0.413 RESID 53 (G): H 8.894 8.894 8.931 -0.037 RESID 54 (T): N 110.577 110.577 108.964 1.613 RESID 54 (T): HA 5.668 5.668 5.133 0.535 RESID 54 (T): C 172.778 172.778 173.065 -0.287 RESID 54 (T): CA 59.297 59.297 60.677 -1.380 RESID 54 (T): CB 72.778 72.778 72.159 0.619 RESID 54 (T): H 7.669 7.669 7.635 0.034 RESID 55 (W): N 120.997 120.997 122.209 -1.212 RESID 55 (W): HA 4.450 4.450 4.725 -0.275 RESID 55 (W): C 174.283 174.283 173.725 0.558 RESID 55 (W): CA 56.208 56.208 56.694 -0.486 RESID 55 (W): CB 31.498 31.498 32.457 -0.959 RESID 55 (W): H 8.175 8.175 9.060 -0.885 RESID 56 (L): N 130.472 130.472 125.565 4.907 RESID 56 (L): HA 4.187 4.187 4.174 0.013 RESID 56 (L): C 175.164 175.164 176.400 -1.236 RESID 56 (L): CA 54.689 54.689 55.449 -0.760 RESID 56 (L): CB 39.940 39.940 42.155 -2.215 RESID 56 (L): H 7.372 7.372 7.749 -0.377 RESID 57 (C): N 125.569 125.569 126.096 -0.527 RESID 57 (C): HA 4.304 4.304 4.611 -0.307 RESID 57 (C): CA 59.968 59.968 57.721 2.247 RESID 57 (C): CB 29.133 29.133 30.131 -0.998 RESID 57 (C): H 8.121 8.121 8.812 -0.691 RESID 58 (R): HA 3.998 3.998 3.842 0.156 RESID 58 (R): C 175.571 175.571 176.408 -0.837 RESID 58 (R): CA 58.250 58.250 58.430 -0.180 RESID 58 (R): CB 29.992 29.992 29.626 0.366 RESID 59 (N): N 114.999 114.999 116.566 -1.567 RESID 59 (N): HA 4.624 4.624 4.533 0.091 RESID 59 (N): C 175.929 175.929 176.207 -0.278 RESID 59 (N): CA 52.391 52.391 53.381 -0.990 RESID 59 (N): CB 37.672 37.672 38.477 -0.805 RESID 59 (N): H 6.928 6.928 6.934 -0.006 RESID 60 (G): N 107.329 107.329 106.315 1.014 RESID 60 (G): C 173.345 173.345 173.443 -0.098 RESID 60 (G): CA 45.277 45.277 45.065 0.213 RESID 60 (G): H 8.230 8.230 7.880 0.350 RESID 61 (M): N 118.228 118.228 119.386 -1.158 RESID 61 (M): HA 4.548 4.548 4.692 -0.144 RESID 61 (M): C 174.356 174.356 174.764 -0.408 RESID 61 (M): CA 54.209 54.209 52.994 1.215 RESID 61 (M): CB 35.036 35.036 35.342 -0.306 RESID 61 (M): H 7.399 7.399 7.436 -0.037 RESID 62 (E): N 121.898 121.898 123.019 -1.121 RESID 62 (E): HA 4.511 4.511 4.198 0.313 RESID 62 (E): CA 56.573 56.573 56.893 -0.320 RESID 62 (E): CB 30.516 30.516 29.320 1.196 RESID 62 (E): H 8.736 8.736 8.770 -0.034 RESID 63 (G): N 116.874 116.874 114.115 2.759 RESID 63 (G): C 172.166 172.166 173.289 -1.123 RESID 63 (G): CA 44.281 44.281 44.356 -0.075 RESID 63 (G): H 9.780 9.780 8.686 1.094 RESID 64 (T): N 116.937 116.937 120.186 -3.249 RESID 64 (T): HA 5.059 5.059 4.823 0.236 RESID 64 (T): C 174.688 174.688 174.229 0.459 RESID 64 (T): CA 61.917 61.917 61.913 0.005 RESID 64 (T): CB 70.939 70.939 71.365 -0.426 RESID 64 (T): H 8.816 8.816 8.941 -0.125 RESID 65 (L): N 129.791 129.791 130.907 -1.116 RESID 65 (L): HA 3.785 3.785 4.039 -0.254 RESID 65 (L): C 176.585 176.585 175.898 0.687 RESID 65 (L): CA 56.115 56.115 55.435 0.680 RESID 65 (L): CB 43.242 43.242 42.184 1.058 RESID 65 (L): H 8.185 8.185 8.544 -0.359 RESID 66 (I): N 127.678 127.678 122.317 5.361 RESID 66 (I): HA 4.128 4.128 4.578 -0.450 RESID 66 (I): C 175.698 175.698 174.245 1.453 RESID 66 (I): CA 60.945 60.945 58.387 2.558 RESID 66 (I): CB 38.591 38.591 41.055 -2.464 RESID 66 (I): H 8.712 8.712 8.288 0.424 RESID 67 (E): N 126.146 126.146 122.505 3.641 RESID 67 (E): HA 4.309 4.309 4.253 0.056 RESID 67 (E): C 176.557 176.557 177.433 -0.876 RESID 67 (E): CA 56.551 56.551 56.609 -0.058 RESID 67 (E): CB 31.051 31.051 30.004 1.047 RESID 67 (E): H 8.389 8.389 8.673 -0.284 RESID 68 (G): N 109.660 109.660 116.267 -6.607 RESID 68 (G): C 173.461 173.461 174.185 -0.724 RESID 68 (G): CA 45.184 45.184 44.788 0.396 RESID 68 (G): H 8.336 8.336 8.754 -0.418 RESID 69 (D): N 120.238 120.238 123.728 -3.490 RESID 69 (D): HA 4.626 4.626 4.596 0.030 RESID 69 (D): C 175.943 175.943 175.883 0.060 RESID 69 (D): CA 54.172 54.172 53.372 0.800 RESID 69 (D): CB 41.340 41.340 40.036 1.304 RESID 69 (D): H 8.230 8.230 7.937 0.293 RESID 70 (L): N 123.251 123.251 122.994 0.257 RESID 70 (L): HA 4.617 4.617 4.549 0.068 RESID 70 (L): CA 52.960 52.960 53.001 -0.041 RESID 70 (L): CB 42.082 42.082 41.978 0.104 RESID 70 (L): H 8.119 8.119 7.770 0.349 RESID 71 (P): C 176.637 176.637 176.108 0.529 RESID 71 (P): CA 62.920 62.920 62.529 0.391 RESID 71 (P): CB 32.045 32.045 29.576 2.469 RESID 72 (E): N 121.854 121.854 117.819 4.035 RESID 72 (E): HA 4.536 4.536 3.979 0.557 RESID 72 (E): CA 54.700 54.700 56.323 -1.623 RESID 72 (E): CB 29.932 29.932 27.128 2.804 RESID 72 (E): H 8.292 8.292 8.051 0.241 RESID 73 (P): HA 4.432 4.432 4.385 0.047 RESID 73 (P): C 177.042 177.042 176.164 0.878 RESID 73 (P): CA 63.552 63.552 63.433 0.119 RESID 73 (P): CB 32.034 32.034 32.201 -0.167 RESID 74 (K): N 120.562 120.562 123.970 -3.408 RESID 74 (K): HA 4.284 4.284 4.256 0.028 RESID 74 (K): C 176.581 176.581 177.175 -0.594 RESID 74 (K): CA 56.258 56.258 57.196 -0.938 RESID 74 (K): CB 32.876 32.876 33.078 -0.202 RESID 74 (K): H 8.336 8.336 8.665 -0.329 RESID 75 (K): N 122.512 122.512 123.403 -0.891 RESID 75 (K): HA 4.358 4.358 4.411 -0.053 RESID 75 (K): CA 56.163 56.163 55.813 0.350 RESID 75 (K): CB 33.111 33.111 31.265 1.847 RESID 75 (K): H 8.208 8.208 8.322 -0.114 RESID 76 (V): N 121.638 121.638 120.823 0.815 RESID 76 (V): HA 4.116 4.116 4.250 -0.134 RESID 76 (V): C 175.802 175.802 175.074 0.728 RESID 76 (V): CA 62.002 62.002 61.578 0.423 RESID 76 (V): CB 33.053 33.053 34.137 -1.084 RESID 76 (V): H 8.076 8.076 7.625 0.451 RESID 77 (K): N 127.091 127.091 126.037 1.054 RESID 77 (K): HA 4.639 4.639 4.764 -0.125 RESID 77 (K): CA 53.971 53.971 53.812 0.159 RESID 77 (K): CB 32.666 32.666 33.161 -0.495 RESID 77 (K): H 8.383 8.383 8.285 0.098 RESID 79 (P): C 176.060 176.060 176.736 -0.676 RESID 79 (P): CA 63.267 63.267 63.915 -0.648 RESID 79 (P): CB 31.907 31.907 32.425 -0.518 N HA C CA CB H RESID 3 (A): -0.361 -0.199 ----- 1.028 -0.381 -0.202 RESID 4 (D): 0.885 -0.275 1.137 1.375 -1.299 -0.270 RESID 5 (R): -1.861 -0.258 0.584 0.033 -0.117 -0.642 RESID 6 (V): 0.647 -0.394 1.643 1.503 -0.639 -0.035 RESID 7 (L): 2.573 -0.106 0.468 0.962 -0.158 0.090 RESID 8 (R): 0.606 -0.044 1.317 0.506 -0.724 0.084 RESID 9 (G): -1.944 ----- 0.498 0.830 ----- -0.403 RESID 10 (S): -2.447 -0.331 0.670 0.728 -0.158 -0.065 RESID 11 (R): 0.065 0.059 -0.539 -0.653 -0.288 0.266 RESID 12 (L): -2.360 -0.209 -1.638 -0.711 0.692 -0.235 RESID 13 (G): 3.687 ----- -0.961 0.602 ----- 0.371 RESID 14 (A): 1.251 0.255 1.346 -1.006 2.056 -0.021 RESID 15 (V): 9.509 -0.304 1.870 2.885 -2.302 0.572 RESID 16 (S): 2.184 0.037 0.285 -0.882 0.220 -0.136 RESID 17 (Y): 1.357 -0.132 ----- ----- ----- 0.024 RESID 18 (E): 2.260 -0.160 1.846 0.262 -0.267 0.553 RESID 19 (T): 1.811 -0.352 1.339 1.310 -0.392 0.411 RESID 20 (D): -1.200 -0.237 -0.509 1.563 -2.958 -0.353 RESID 21 (R): -2.297 0.075 0.329 -1.000 0.923 -0.479 RESID 22 (N): 0.018 -0.181 ----- 1.041 0.090 -0.089 RESID 24 (D): 3.208 -0.253 1.658 0.951 -3.089 0.005 RESID 25 (L): 0.274 -0.269 0.479 0.498 -2.451 -0.054 RESID 26 (A): 1.285 0.427 ----- -0.688 0.774 -0.681 RESID 27 (P): ----- 0.039 0.846 -0.169 0.055 ----- RESID 28 (R): -0.834 -0.606 1.244 1.164 -1.592 0.105 RESID 29 (Q): 0.361 -0.044 -0.390 -0.381 -0.178 -0.293 RESID 30 (I): -3.487 0.236 -0.753 -1.127 1.865 -0.306 RESID 31 (A): 0.914 -0.072 -1.178 -0.016 1.779 0.194 RESID 32 (R): 0.663 -0.034 -1.664 -0.242 -0.157 0.145 RESID 33 (Y): 0.868 -0.194 ----- ----- ----- -0.527 RESID 34 (R): -3.053 0.650 ----- -0.733 0.888 -0.227 RESID 35 (T): -0.073 0.460 ----- 0.383 0.346 0.605 RESID 36 (D): 1.042 -0.125 -0.524 1.484 0.145 0.677 RESID 37 (N): -2.583 -0.029 -0.055 -0.265 -0.981 0.058 RESID 38 (G): 0.285 ----- 0.184 -0.142 ----- 0.596 RESID 39 (E): -1.243 -0.058 -1.686 1.325 1.244 -0.764 RESID 40 (E): -5.957 0.319 0.539 -1.224 1.614 -0.617 RESID 41 (F): -2.745 -0.135 ----- ----- ----- 0.056 RESID 42 (E): 1.336 -0.032 0.425 -0.547 0.432 -0.107 RESID 43 (V): 2.095 0.048 ----- 0.013 2.736 0.128 RESID 44 (P): ----- 0.477 0.495 -1.298 0.637 ----- RESID 45 (F): -5.271 0.014 ----- ----- ----- -0.164 RESID 46 (A): -2.754 -0.037 0.000 1.291 -0.628 0.383 RESID 47 (D): -0.941 -0.064 -1.186 -0.094 -0.052 -0.045 RESID 48 (D): -2.658 -0.046 0.015 -1.391 -1.194 -0.277 RESID 49 (A): 1.374 -0.326 2.511 0.714 -0.891 -0.266 RESID 50 (E): 3.516 -0.187 0.630 0.804 -1.537 -0.062 RESID 51 (I): 4.050 0.215 ----- -0.551 1.823 -0.034 RESID 52 (P): ----- 0.149 -0.653 -0.309 0.159 ----- RESID 53 (G): -0.791 ----- 0.135 -0.413 ----- -0.037 RESID 54 (T): 1.613 0.535 -0.287 -1.380 0.619 0.034 RESID 55 (W): -1.212 -0.275 0.558 -0.486 -0.959 -0.885 RESID 56 (L): 4.907 0.013 -1.236 -0.760 -2.215 -0.377 RESID 57 (C): -0.527 -0.307 ----- 2.247 -0.998 -0.691 RESID 58 (R): ----- 0.156 -0.837 -0.180 0.366 ----- RESID 59 (N): -1.567 0.091 -0.278 -0.990 -0.805 -0.006 RESID 60 (G): 1.014 ----- -0.098 0.213 ----- 0.350 RESID 61 (M): -1.158 -0.144 -0.408 1.215 -0.306 -0.037 RESID 62 (E): -1.121 0.313 ----- -0.320 1.196 -0.034 RESID 63 (G): 2.759 ----- -1.123 -0.075 ----- 1.094 RESID 64 (T): -3.249 0.236 0.459 0.005 -0.426 -0.125 RESID 65 (L): -1.116 -0.254 0.687 0.680 1.058 -0.359 RESID 66 (I): 5.361 -0.450 1.453 2.558 -2.464 0.424 RESID 67 (E): 3.641 0.056 -0.876 -0.058 1.047 -0.284 RESID 68 (G): -6.607 ----- -0.724 0.396 ----- -0.418 RESID 69 (D): -3.490 0.030 0.060 0.800 1.304 0.293 RESID 70 (L): 0.257 0.068 ----- -0.041 0.104 0.349 RESID 71 (P): ----- ----- 0.529 0.391 2.469 ----- RESID 72 (E): 4.035 0.557 ----- -1.623 2.804 0.241 RESID 73 (P): ----- 0.047 0.878 0.119 -0.167 ----- RESID 74 (K): -3.408 0.028 -0.594 -0.938 -0.202 -0.329 RESID 75 (K): -0.891 -0.053 ----- 0.350 1.847 -0.114 RESID 76 (V): 0.815 -0.134 0.728 0.423 -1.084 0.451 RESID 77 (K): 1.054 -0.125 ----- 0.159 -0.495 0.098 RESID 79 (P): ----- ----- -0.676 -0.648 -0.518 ----- DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 68 Average Difference: -0.064 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 66 Average Difference: 0.028 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 59 Average Difference: -0.154 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 72 Average Difference: -0.174 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 64 Average Difference: 0.028 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 68 Average Difference: 0.035 +/- 0.377 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 177.339 -0.999 RESID 2 (M): CA 56.327 56.327 56.902 -0.575 RESID 3 (A): N 124.076 124.076 121.094 2.982 RESID 3 (A): HA 4.281 4.281 4.343 -0.062 RESID 3 (A): CA 53.025 53.025 52.468 0.557 RESID 3 (A): CB 19.086 19.086 18.572 0.514 RESID 3 (A): H 8.326 8.326 7.968 0.358 RESID 4 (D): N 118.673 118.673 120.857 -2.184 RESID 4 (D): HA 4.549 4.549 4.602 -0.053 RESID 4 (D): C 176.499 176.499 175.506 0.993 RESID 4 (D): CA 54.797 54.797 54.486 0.311 RESID 4 (D): CB 41.188 41.188 40.389 0.799 RESID 4 (D): H 8.049 8.049 7.806 0.243 RESID 5 (R): N 120.383 120.383 123.692 -3.309 RESID 5 (R): HA 4.308 4.308 4.613 -0.305 RESID 5 (R): C 176.469 176.469 176.698 -0.229 RESID 5 (R): CA 56.584 56.584 54.961 1.623 RESID 5 (R): CB 30.752 30.752 32.748 -1.996 RESID 5 (R): H 8.058 8.058 8.055 0.003 RESID 6 (V): N 120.669 120.669 118.476 2.193 RESID 6 (V): HA 4.059 4.059 4.096 -0.037 RESID 6 (V): C 176.285 176.285 175.950 0.335 RESID 6 (V): CA 62.747 62.747 62.586 0.161 RESID 6 (V): CB 32.600 32.600 31.455 1.145 RESID 6 (V): H 8.020 8.020 8.628 -0.608 RESID 7 (L): N 125.547 125.547 119.732 5.815 RESID 7 (L): HA 4.362 4.362 4.312 0.050 RESID 7 (L): C 177.360 177.360 177.727 -0.367 RESID 7 (L): CA 55.196 55.196 55.459 -0.263 RESID 7 (L): CB 42.304 42.304 41.785 0.519 RESID 7 (L): H 8.235 8.235 7.616 0.619 RESID 8 (R): N 121.734 121.734 119.728 2.006 RESID 8 (R): HA 4.345 4.345 4.546 -0.201 RESID 8 (R): C 177.802 177.802 177.005 0.797 RESID 8 (R): CA 56.374 56.374 55.392 0.982 RESID 8 (R): CB 30.841 30.841 30.969 -0.128 RESID 8 (R): H 8.280 8.280 7.592 0.688 RESID 9 (G): N 109.647 109.647 108.832 0.815 RESID 9 (G): C 174.225 174.225 175.022 -0.797 RESID 9 (G): CA 45.347 45.347 44.391 0.956 RESID 9 (G): H 8.354 8.354 8.505 -0.151 RESID 10 (S): N 115.620 115.620 114.748 0.872 RESID 10 (S): HA 4.475 4.475 4.297 0.178 RESID 10 (S): C 174.691 174.691 174.486 0.205 RESID 10 (S): CA 58.446 58.446 59.882 -1.436 RESID 10 (S): CB 64.049 64.049 63.381 0.668 RESID 10 (S): H 8.185 8.185 8.372 -0.187 RESID 11 (R): N 122.715 122.715 119.967 2.748 RESID 11 (R): HA 4.383 4.383 4.354 0.029 RESID 11 (R): C 176.278 176.278 175.129 1.149 RESID 11 (R): CA 56.181 56.181 55.510 0.672 RESID 11 (R): CB 30.590 30.590 31.505 -0.915 RESID 11 (R): H 8.386 8.386 7.565 0.821 RESID 12 (L): N 122.775 122.775 124.718 -1.943 RESID 12 (L): HA 4.371 4.371 4.587 -0.216 RESID 12 (L): C 176.823 176.823 176.871 -0.048 RESID 12 (L): CA 55.429 55.429 53.743 1.686 RESID 12 (L): CB 42.347 42.347 42.632 -0.285 RESID 12 (L): H 8.217 8.217 9.086 -0.869 RESID 13 (G): N 109.772 109.772 108.141 1.631 RESID 13 (G): C 173.740 173.740 174.453 -0.713 RESID 13 (G): CA 45.250 45.250 45.462 -0.212 RESID 13 (G): H 8.338 8.338 8.190 0.148 RESID 14 (A): N 123.692 123.692 123.456 0.236 RESID 14 (A): HA 4.376 4.376 4.485 -0.109 RESID 14 (A): C 177.684 177.684 177.230 0.454 RESID 14 (A): CA 52.454 52.454 51.412 1.042 RESID 14 (A): CB 19.439 19.439 19.836 -0.397 RESID 14 (A): H 8.047 8.047 7.963 0.084 RESID 15 (V): N 118.835 118.835 121.152 -2.317 RESID 15 (V): HA 4.138 4.138 4.055 0.083 RESID 15 (V): C 175.925 175.925 175.552 0.373 RESID 15 (V): CA 62.021 62.021 64.583 -2.562 RESID 15 (V): CB 33.019 33.019 30.944 2.075 RESID 15 (V): H 8.042 8.042 8.396 -0.354 RESID 16 (S): N 118.794 118.794 124.182 -5.388 RESID 16 (S): HA 4.475 4.475 4.209 0.266 RESID 16 (S): C 174.069 174.069 171.908 2.161 RESID 16 (S): CA 57.828 57.828 57.627 0.202 RESID 16 (S): CB 64.013 64.013 65.199 -1.186 RESID 16 (S): H 8.219 8.219 8.201 0.018 RESID 17 (Y): N 122.260 122.260 116.681 5.579 RESID 17 (Y): HA 4.652 4.652 4.747 -0.095 RESID 17 (Y): H 8.199 8.199 7.644 0.555 RESID 18 (E): N 121.782 121.782 120.761 1.021 RESID 18 (E): HA 4.327 4.327 4.244 0.083 RESID 18 (E): C 176.661 176.661 176.082 0.579 RESID 18 (E): CA 56.717 56.717 56.925 -0.208 RESID 18 (E): CB 30.423 30.423 29.436 0.987 RESID 18 (E): H 8.383 8.383 8.694 -0.311 RESID 19 (T): N 114.132 114.132 110.567 3.565 RESID 19 (T): HA 4.325 4.325 4.080 0.245 RESID 19 (T): C 174.397 174.397 173.732 0.665 RESID 19 (T): CA 62.085 62.085 62.711 -0.626 RESID 19 (T): CB 69.671 69.671 69.240 0.431 RESID 19 (T): H 8.079 8.079 7.684 0.395 RESID 20 (D): N 122.401 122.401 121.787 0.614 RESID 20 (D): HA 4.628 4.628 4.636 -0.008 RESID 20 (D): C 176.376 176.376 174.815 1.561 RESID 20 (D): CA 54.433 54.433 54.100 0.333 RESID 20 (D): CB 41.196 41.196 41.584 -0.388 RESID 20 (D): H 8.321 8.321 8.505 -0.184 RESID 21 (R): N 121.010 121.010 121.476 -0.466 RESID 21 (R): HA 4.299 4.299 4.416 -0.117 RESID 21 (R): C 176.202 176.202 175.179 1.023 RESID 21 (R): CA 56.330 56.330 55.168 1.162 RESID 21 (R): CB 30.620 30.620 32.114 -1.494 RESID 21 (R): H 8.189 8.189 8.197 -0.008 RESID 22 (N): N 118.684 118.684 117.674 1.010 RESID 22 (N): HA 4.665 4.665 4.740 -0.075 RESID 22 (N): CA 53.427 53.427 52.888 0.539 RESID 22 (N): CB 38.740 38.740 38.735 0.005 RESID 22 (N): H 8.373 8.373 8.608 -0.235 RESID 24 (D): N 120.787 120.787 119.481 1.306 RESID 24 (D): HA 4.579 4.579 4.775 -0.196 RESID 24 (D): C 176.115 176.115 175.427 0.688 RESID 24 (D): CA 54.648 54.648 53.272 1.376 RESID 24 (D): CB 41.104 41.104 42.211 -1.107 RESID 24 (D): H 8.309 8.309 8.551 -0.242 RESID 25 (L): N 121.597 121.597 120.677 0.920 RESID 25 (L): HA 4.347 4.347 5.096 -0.749 RESID 25 (L): C 176.751 176.751 175.815 0.936 RESID 25 (L): CA 54.849 54.849 54.083 0.766 RESID 25 (L): CB 42.389 42.389 44.529 -2.140 RESID 25 (L): H 8.070 8.070 8.705 -0.635 RESID 26 (A): N 125.667 125.667 125.631 0.036 RESID 26 (A): HA 4.580 4.580 4.932 -0.352 RESID 26 (A): CA 50.520 50.520 50.551 -0.031 RESID 26 (A): CB 18.271 18.271 19.916 -1.645 RESID 26 (A): H 8.084 8.084 8.405 -0.322 RESID 27 (P): HA 4.445 4.445 4.762 -0.317 RESID 27 (P): C 176.611 176.611 176.852 -0.241 RESID 27 (P): CA 63.123 63.123 62.160 0.963 RESID 27 (P): CB 32.032 32.032 32.268 -0.236 RESID 28 (R): N 120.415 120.415 118.040 2.375 RESID 28 (R): HA 4.590 4.590 4.236 0.354 RESID 28 (R): C 176.078 176.078 176.260 -0.182 RESID 28 (R): CA 55.478 55.478 57.357 -1.879 RESID 28 (R): CB 32.064 32.064 30.498 1.566 RESID 28 (R): H 8.304 8.304 8.219 0.085 RESID 29 (Q): N 119.910 119.910 122.102 -2.192 RESID 29 (Q): HA 4.607 4.607 4.668 -0.061 RESID 29 (Q): C 174.364 174.364 174.617 -0.253 RESID 29 (Q): CA 54.864 54.864 55.034 -0.170 RESID 29 (Q): CB 31.310 31.310 31.149 0.161 RESID 29 (Q): H 8.740 8.740 9.074 -0.334 RESID 30 (I): N 122.866 122.866 125.955 -3.089 RESID 30 (I): HA 4.607 4.607 4.481 0.126 RESID 30 (I): C 175.085 175.085 176.116 -1.031 RESID 30 (I): CA 59.582 59.582 60.770 -1.188 RESID 30 (I): CB 38.900 38.900 37.108 1.792 RESID 30 (I): H 8.423 8.423 8.818 -0.395 RESID 31 (A): N 131.578 131.578 131.674 -0.096 RESID 31 (A): HA 4.580 4.580 4.667 -0.087 RESID 31 (A): C 174.794 174.794 175.624 -0.830 RESID 31 (A): CA 50.483 50.483 50.762 -0.279 RESID 31 (A): CB 23.290 23.290 21.820 1.470 RESID 31 (A): H 8.805 8.805 8.821 -0.016 RESID 32 (R): N 120.518 120.518 119.001 1.517 RESID 32 (R): HA 5.457 5.457 5.552 -0.095 RESID 32 (R): C 173.912 173.912 175.431 -1.519 RESID 32 (R): CA 54.364 54.364 54.757 -0.393 RESID 32 (R): CB 33.477 33.477 33.773 -0.296 RESID 32 (R): H 8.285 8.285 8.603 -0.318 RESID 33 (Y): N 120.036 120.036 119.664 0.372 RESID 33 (Y): HA 5.015 5.015 5.269 -0.254 RESID 33 (Y): H 8.908 8.908 9.492 -0.584 RESID 34 (R): N 121.138 121.138 123.522 -2.384 RESID 34 (R): HA 5.830 5.830 5.253 0.577 RESID 34 (R): CA 54.008 54.008 54.505 -0.497 RESID 34 (R): CB 34.196 34.196 33.590 0.606 RESID 34 (R): H 8.932 8.932 9.202 -0.270 RESID 35 (T): N 119.525 119.525 119.195 0.330 RESID 35 (T): HA 5.060 5.060 4.604 0.456 RESID 35 (T): CA 61.364 61.364 60.480 0.884 RESID 35 (T): CB 70.537 70.537 70.088 0.449 RESID 35 (T): H 9.579 9.579 9.002 0.577 RESID 36 (D): N 120.847 120.847 120.082 0.765 RESID 36 (D): HA 4.492 4.492 4.578 -0.086 RESID 36 (D): C 176.203 176.203 176.683 -0.480 RESID 36 (D): CA 57.693 57.693 56.331 1.362 RESID 36 (D): CB 40.824 40.824 40.704 0.120 RESID 36 (D): H 9.591 9.591 8.947 0.644 RESID 37 (N): N 114.763 114.763 115.804 -1.041 RESID 37 (N): HA 4.717 4.717 4.812 -0.095 RESID 37 (N): C 176.169 176.169 176.225 -0.056 RESID 37 (N): CA 52.621 52.621 52.708 -0.087 RESID 37 (N): CB 37.567 37.567 38.764 -1.197 RESID 37 (N): H 7.840 7.840 7.709 0.131 RESID 38 (G): N 108.761 108.761 108.757 0.004 RESID 38 (G): C 174.400 174.400 174.384 0.016 RESID 38 (G): CA 45.100 45.100 45.385 -0.285 RESID 38 (G): H 8.529 8.529 7.901 0.628 RESID 39 (E): N 120.688 120.688 121.778 -1.090 RESID 39 (E): HA 4.123 4.123 4.168 -0.045 RESID 39 (E): C 174.240 174.240 175.906 -1.666 RESID 39 (E): CA 57.736 57.736 56.456 1.280 RESID 39 (E): CB 31.146 31.146 29.924 1.222 RESID 39 (E): H 7.169 7.169 7.959 -0.790 RESID 40 (E): N 118.428 118.428 124.516 -6.088 RESID 40 (E): HA 5.611 5.611 5.285 0.326 RESID 40 (E): C 175.971 175.971 175.540 0.431 RESID 40 (E): CA 54.260 54.260 55.475 -1.215 RESID 40 (E): CB 33.358 33.358 31.851 1.508 RESID 40 (E): H 7.904 7.904 8.604 -0.700 RESID 41 (F): N 119.780 119.780 123.757 -3.977 RESID 41 (F): HA 4.748 4.748 4.889 -0.141 RESID 41 (F): H 9.195 9.195 9.228 -0.033 RESID 42 (E): N 121.875 121.875 120.331 1.544 RESID 42 (E): HA 5.099 5.099 5.259 -0.160 RESID 42 (E): C 176.519 176.519 176.075 0.444 RESID 42 (E): CA 55.311 55.311 55.677 -0.366 RESID 42 (E): CB 31.526 31.526 31.852 -0.326 RESID 42 (E): H 8.750 8.750 8.854 -0.104 RESID 43 (V): N 127.451 127.451 123.844 3.607 RESID 43 (V): HA 4.471 4.471 4.492 -0.021 RESID 43 (V): CA 59.164 59.164 58.530 0.634 RESID 43 (V): CB 36.059 36.059 33.458 2.601 RESID 43 (V): H 9.404 9.404 9.164 0.240 RESID 44 (P): HA 5.188 5.188 4.656 0.532 RESID 44 (P): C 176.234 176.234 175.626 0.608 RESID 44 (P): CA 61.310 61.310 62.241 -0.931 RESID 44 (P): CB 32.386 32.386 31.404 0.982 RESID 45 (F): N 119.984 119.984 125.320 -5.336 RESID 45 (F): HA 4.597 4.597 4.540 0.057 RESID 45 (F): H 8.904 8.904 8.927 -0.023 RESID 46 (A): N 123.127 123.127 126.110 -2.983 RESID 46 (A): HA 4.457 4.457 4.304 0.153 RESID 46 (A): C 178.306 178.306 178.479 -0.173 RESID 46 (A): CA 52.310 52.310 51.583 0.727 RESID 46 (A): CB 19.768 19.768 19.717 0.051 RESID 46 (A): H 8.698 8.698 8.199 0.499 RESID 47 (D): N 119.553 119.553 119.121 0.432 RESID 47 (D): HA 4.317 4.317 4.353 -0.036 RESID 47 (D): C 175.925 175.925 176.910 -0.985 RESID 47 (D): CA 56.533 56.533 56.850 -0.317 RESID 47 (D): CB 40.999 40.999 40.798 0.201 RESID 47 (D): H 8.581 8.581 8.731 -0.150 RESID 48 (D): N 115.591 115.591 117.776 -2.185 RESID 48 (D): HA 4.559 4.559 4.602 -0.043 RESID 48 (D): C 175.786 175.786 174.849 0.937 RESID 48 (D): CA 53.108 53.108 53.928 -0.820 RESID 48 (D): CB 40.032 40.032 41.269 -1.236 RESID 48 (D): H 8.267 8.267 8.273 -0.006 RESID 49 (A): N 122.557 122.557 121.093 1.464 RESID 49 (A): HA 4.372 4.372 4.621 -0.249 RESID 49 (A): C 177.382 177.382 175.643 1.739 RESID 49 (A): CA 52.025 52.025 51.448 0.577 RESID 49 (A): CB 20.826 20.826 21.768 -0.942 RESID 49 (A): H 7.406 7.406 7.607 -0.201 RESID 50 (E): N 120.785 120.785 119.256 1.529 RESID 50 (E): HA 4.223 4.223 4.332 -0.109 RESID 50 (E): C 175.524 175.524 175.115 0.409 RESID 50 (E): CA 55.425 55.425 54.406 1.019 RESID 50 (E): CB 30.153 30.153 32.288 -2.135 RESID 50 (E): H 8.220 8.220 8.373 -0.153 RESID 51 (I): N 127.057 127.057 123.629 3.428 RESID 51 (I): HA 3.512 3.512 3.259 0.253 RESID 51 (I): CA 57.945 57.945 58.216 -0.271 RESID 51 (I): CB 37.480 37.480 35.758 1.722 RESID 51 (I): H 8.182 8.182 8.173 0.009 RESID 52 (P): HA 4.714 4.714 4.573 0.141 RESID 52 (P): C 177.921 177.921 178.557 -0.636 RESID 52 (P): CA 62.258 62.258 62.546 -0.288 RESID 52 (P): CB 32.985 32.985 32.841 0.144 RESID 53 (G): N 107.334 107.334 108.115 -0.781 RESID 53 (G): C 174.372 174.372 174.218 0.154 RESID 53 (G): CA 46.713 46.713 47.092 -0.379 RESID 53 (G): H 8.894 8.894 8.931 -0.037 RESID 54 (T): N 110.577 110.577 108.950 1.627 RESID 54 (T): HA 5.668 5.668 5.005 0.663 RESID 54 (T): C 172.778 172.778 173.096 -0.318 RESID 54 (T): CA 59.297 59.297 60.724 -1.427 RESID 54 (T): CB 72.778 72.778 72.095 0.683 RESID 54 (T): H 7.669 7.669 7.632 0.037 RESID 55 (W): N 120.997 120.997 122.362 -1.365 RESID 55 (W): HA 4.450 4.450 4.805 -0.355 RESID 55 (W): C 174.283 174.283 173.523 0.760 RESID 55 (W): CA 56.208 56.208 56.938 -0.730 RESID 55 (W): CB 31.498 31.498 32.262 -0.764 RESID 55 (W): H 8.175 8.175 9.057 -0.882 RESID 56 (L): N 130.472 130.472 125.140 5.332 RESID 56 (L): HA 4.187 4.187 3.998 0.189 RESID 56 (L): C 175.164 175.164 176.220 -1.056 RESID 56 (L): CA 54.689 54.689 55.382 -0.693 RESID 56 (L): CB 39.940 39.940 42.134 -2.194 RESID 56 (L): H 7.372 7.372 7.685 -0.313 RESID 57 (C): N 125.569 125.569 122.642 2.927 RESID 57 (C): HA 4.304 4.304 4.577 -0.273 RESID 57 (C): CA 59.968 59.968 57.286 2.682 RESID 57 (C): CB 29.133 29.133 29.809 -0.676 RESID 57 (C): H 8.121 8.121 8.809 -0.688 RESID 58 (R): HA 3.998 3.998 3.872 0.126 RESID 58 (R): C 175.571 175.571 176.541 -0.970 RESID 58 (R): CA 58.250 58.250 58.570 -0.320 RESID 58 (R): CB 29.992 29.992 29.536 0.456 RESID 59 (N): N 114.999 114.999 116.407 -1.408 RESID 59 (N): HA 4.624 4.624 4.477 0.147 RESID 59 (N): C 175.929 175.929 176.189 -0.260 RESID 59 (N): CA 52.391 52.391 53.273 -0.882 RESID 59 (N): CB 37.672 37.672 38.383 -0.711 RESID 59 (N): H 6.928 6.928 6.945 -0.017 RESID 60 (G): N 107.329 107.329 106.313 1.016 RESID 60 (G): C 173.345 173.345 173.476 -0.131 RESID 60 (G): CA 45.277 45.277 45.142 0.135 RESID 60 (G): H 8.230 8.230 7.819 0.411 RESID 61 (M): N 118.228 118.228 119.125 -0.897 RESID 61 (M): HA 4.548 4.548 4.639 -0.092 RESID 61 (M): C 174.356 174.356 174.540 -0.184 RESID 61 (M): CA 54.209 54.209 52.950 1.259 RESID 61 (M): CB 35.036 35.036 35.536 -0.500 RESID 61 (M): H 7.399 7.399 7.420 -0.021 RESID 62 (E): N 121.898 121.898 124.324 -2.426 RESID 62 (E): HA 4.511 4.511 4.190 0.321 RESID 62 (E): CA 56.573 56.573 56.327 0.246 RESID 62 (E): CB 30.516 30.516 30.378 0.138 RESID 62 (E): H 8.736 8.736 8.806 -0.070 RESID 63 (G): N 116.874 116.874 115.336 1.538 RESID 63 (G): C 172.166 172.166 173.407 -1.241 RESID 63 (G): CA 44.281 44.281 44.324 -0.043 RESID 63 (G): H 9.780 9.780 8.721 1.059 RESID 64 (T): N 116.937 116.937 119.460 -2.523 RESID 64 (T): HA 5.059 5.059 4.794 0.265 RESID 64 (T): C 174.688 174.688 174.004 0.684 RESID 64 (T): CA 61.917 61.917 62.140 -0.223 RESID 64 (T): CB 70.939 70.939 71.544 -0.605 RESID 64 (T): H 8.816 8.816 8.815 0.001 RESID 65 (L): N 129.791 129.791 130.588 -0.797 RESID 65 (L): HA 3.785 3.785 4.074 -0.289 RESID 65 (L): C 176.585 176.585 175.902 0.683 RESID 65 (L): CA 56.115 56.115 55.835 0.280 RESID 65 (L): CB 43.242 43.242 42.265 0.977 RESID 65 (L): H 8.185 8.185 8.454 -0.269 RESID 66 (I): N 127.678 127.678 122.723 4.955 RESID 66 (I): HA 4.128 4.128 4.584 -0.456 RESID 66 (I): C 175.698 175.698 174.233 1.465 RESID 66 (I): CA 60.945 60.945 58.480 2.465 RESID 66 (I): CB 38.591 38.591 41.530 -2.939 RESID 66 (I): H 8.712 8.712 7.965 0.747 RESID 67 (E): N 126.146 126.146 122.447 3.699 RESID 67 (E): HA 4.309 4.309 4.559 -0.250 RESID 67 (E): C 176.557 176.557 177.172 -0.615 RESID 67 (E): CA 56.551 56.551 55.299 1.252 RESID 67 (E): CB 31.051 31.051 31.524 -0.473 RESID 67 (E): H 8.389 8.389 8.504 -0.115 RESID 68 (G): N 109.660 109.660 108.696 0.964 RESID 68 (G): C 173.461 173.461 173.831 -0.370 RESID 68 (G): CA 45.184 45.184 45.776 -0.592 RESID 68 (G): H 8.336 8.336 8.801 -0.465 RESID 69 (D): N 120.238 120.238 118.586 1.652 RESID 69 (D): HA 4.626 4.626 4.851 -0.225 RESID 69 (D): C 175.943 175.943 175.504 0.439 RESID 69 (D): CA 54.172 54.172 52.276 1.896 RESID 69 (D): CB 41.340 41.340 42.383 -1.043 RESID 69 (D): H 8.230 8.230 7.800 0.430 RESID 70 (L): N 123.251 123.251 119.611 3.640 RESID 70 (L): HA 4.617 4.617 4.307 0.310 RESID 70 (L): CA 52.960 52.960 55.563 -2.603 RESID 70 (L): CB 42.082 42.082 41.441 0.642 RESID 70 (L): H 8.119 8.119 8.325 -0.206 RESID 71 (P): C 176.637 176.637 176.142 0.495 RESID 71 (P): CA 62.920 62.920 63.949 -1.029 RESID 71 (P): CB 32.045 32.045 32.306 -0.261 RESID 72 (E): N 121.854 121.854 119.021 2.833 RESID 72 (E): HA 4.536 4.536 4.688 -0.152 RESID 72 (E): CA 54.700 54.700 53.746 0.954 RESID 72 (E): CB 29.932 29.932 30.017 -0.085 RESID 72 (E): H 8.292 8.292 7.765 0.527 RESID 73 (P): HA 4.432 4.432 4.533 -0.101 RESID 73 (P): C 177.042 177.042 176.233 0.809 RESID 73 (P): CA 63.552 63.552 62.937 0.615 RESID 73 (P): CB 32.034 32.034 32.447 -0.413 RESID 74 (K): N 120.562 120.562 121.866 -1.304 RESID 74 (K): HA 4.284 4.284 4.606 -0.322 RESID 74 (K): C 176.581 176.581 176.246 0.335 RESID 74 (K): CA 56.258 56.258 54.967 1.292 RESID 74 (K): CB 32.876 32.876 34.692 -1.816 RESID 74 (K): H 8.336 8.336 8.332 0.004 RESID 75 (K): N 122.512 122.512 123.476 -0.964 RESID 75 (K): HA 4.358 4.358 4.339 0.019 RESID 75 (K): CA 56.163 56.163 56.004 0.159 RESID 75 (K): CB 33.111 33.111 30.821 2.290 RESID 75 (K): H 8.208 8.208 8.571 -0.363 RESID 76 (V): N 121.638 121.638 118.350 3.288 RESID 76 (V): HA 4.116 4.116 4.234 -0.118 RESID 76 (V): C 175.802 175.802 174.994 0.808 RESID 76 (V): CA 62.002 62.002 61.392 0.610 RESID 76 (V): CB 33.053 33.053 33.004 0.049 RESID 76 (V): H 8.076 8.076 7.677 0.399 RESID 77 (K): N 127.091 127.091 121.560 5.531 RESID 77 (K): HA 4.639 4.639 4.664 -0.025 RESID 77 (K): CA 53.971 53.971 53.373 0.598 RESID 77 (K): CB 32.666 32.666 33.136 -0.470 RESID 77 (K): H 8.383 8.383 8.350 0.033 RESID 79 (P): C 176.060 176.060 177.044 -0.984 RESID 79 (P): CA 63.267 63.267 64.109 -0.841 RESID 79 (P): CB 31.907 31.907 32.389 -0.482 N HA C CA CB H RESID 3 (A): 2.982 -0.062 ----- 0.557 0.514 0.358 RESID 4 (D): -2.184 -0.053 0.993 0.311 0.799 0.243 RESID 5 (R): -3.309 -0.305 -0.229 1.623 -1.996 0.003 RESID 6 (V): 2.193 -0.037 0.335 0.161 1.145 -0.608 RESID 7 (L): 5.815 0.050 -0.367 -0.263 0.519 0.619 RESID 8 (R): 2.006 -0.201 0.797 0.982 -0.128 0.688 RESID 9 (G): 0.815 ----- -0.797 0.956 ----- -0.151 RESID 10 (S): 0.872 0.178 0.205 -1.436 0.668 -0.187 RESID 11 (R): 2.748 0.029 1.149 0.672 -0.915 0.821 RESID 12 (L): -1.943 -0.216 -0.048 1.686 -0.285 -0.869 RESID 13 (G): 1.631 ----- -0.713 -0.212 ----- 0.148 RESID 14 (A): 0.236 -0.109 0.454 1.042 -0.397 0.084 RESID 15 (V): -2.317 0.083 0.373 -2.562 2.075 -0.354 RESID 16 (S): -5.388 0.266 2.161 0.202 -1.186 0.018 RESID 17 (Y): 5.579 -0.095 ----- ----- ----- 0.555 RESID 18 (E): 1.021 0.083 0.579 -0.208 0.987 -0.311 RESID 19 (T): 3.565 0.245 0.665 -0.626 0.431 0.395 RESID 20 (D): 0.614 -0.008 1.561 0.333 -0.388 -0.184 RESID 21 (R): -0.466 -0.117 1.023 1.162 -1.494 -0.008 RESID 22 (N): 1.010 -0.075 ----- 0.539 0.005 -0.235 RESID 24 (D): 1.306 -0.196 0.688 1.376 -1.107 -0.242 RESID 25 (L): 0.920 -0.749 0.936 0.766 -2.140 -0.635 RESID 26 (A): 0.036 -0.352 ----- -0.031 -1.645 -0.322 RESID 27 (P): ----- -0.317 -0.241 0.963 -0.236 ----- RESID 28 (R): 2.375 0.354 -0.182 -1.879 1.566 0.085 RESID 29 (Q): -2.192 -0.061 -0.253 -0.170 0.161 -0.334 RESID 30 (I): -3.089 0.126 -1.031 -1.188 1.792 -0.395 RESID 31 (A): -0.096 -0.087 -0.830 -0.279 1.470 -0.016 RESID 32 (R): 1.517 -0.095 -1.519 -0.393 -0.296 -0.318 RESID 33 (Y): 0.372 -0.254 ----- ----- ----- -0.584 RESID 34 (R): -2.384 0.577 ----- -0.497 0.606 -0.270 RESID 35 (T): 0.330 0.456 ----- 0.884 0.449 0.577 RESID 36 (D): 0.765 -0.086 -0.480 1.362 0.120 0.644 RESID 37 (N): -1.041 -0.095 -0.056 -0.087 -1.197 0.131 RESID 38 (G): 0.004 ----- 0.016 -0.285 ----- 0.628 RESID 39 (E): -1.090 -0.045 -1.666 1.280 1.222 -0.790 RESID 40 (E): -6.088 0.326 0.431 -1.215 1.508 -0.700 RESID 41 (F): -3.977 -0.141 ----- ----- ----- -0.033 RESID 42 (E): 1.544 -0.160 0.444 -0.366 -0.326 -0.104 RESID 43 (V): 3.607 -0.021 ----- 0.634 2.601 0.240 RESID 44 (P): ----- 0.532 0.608 -0.931 0.982 ----- RESID 45 (F): -5.336 0.057 ----- ----- ----- -0.023 RESID 46 (A): -2.983 0.153 -0.173 0.727 0.051 0.499 RESID 47 (D): 0.432 -0.036 -0.985 -0.317 0.201 -0.150 RESID 48 (D): -2.185 -0.043 0.937 -0.820 -1.236 -0.006 RESID 49 (A): 1.464 -0.249 1.739 0.577 -0.942 -0.201 RESID 50 (E): 1.529 -0.109 0.409 1.019 -2.135 -0.153 RESID 51 (I): 3.428 0.253 ----- -0.271 1.722 0.009 RESID 52 (P): ----- 0.141 -0.636 -0.288 0.144 ----- RESID 53 (G): -0.781 ----- 0.154 -0.379 ----- -0.037 RESID 54 (T): 1.627 0.663 -0.318 -1.427 0.683 0.037 RESID 55 (W): -1.365 -0.355 0.760 -0.730 -0.764 -0.882 RESID 56 (L): 5.332 0.189 -1.056 -0.693 -2.194 -0.313 RESID 57 (C): 2.927 -0.273 ----- 2.682 -0.676 -0.688 RESID 58 (R): ----- 0.126 -0.970 -0.320 0.456 ----- RESID 59 (N): -1.408 0.147 -0.260 -0.882 -0.711 -0.017 RESID 60 (G): 1.016 ----- -0.131 0.135 ----- 0.411 RESID 61 (M): -0.897 -0.092 -0.184 1.259 -0.500 -0.021 RESID 62 (E): -2.426 0.321 ----- 0.246 0.138 -0.070 RESID 63 (G): 1.538 ----- -1.241 -0.043 ----- 1.059 RESID 64 (T): -2.523 0.265 0.684 -0.223 -0.605 0.001 RESID 65 (L): -0.797 -0.289 0.683 0.280 0.977 -0.269 RESID 66 (I): 4.955 -0.456 1.465 2.465 -2.939 0.747 RESID 67 (E): 3.699 -0.250 -0.615 1.252 -0.473 -0.115 RESID 68 (G): 0.964 ----- -0.370 -0.592 ----- -0.465 RESID 69 (D): 1.652 -0.225 0.439 1.896 -1.043 0.430 RESID 70 (L): 3.640 0.310 ----- -2.603 0.642 -0.206 RESID 71 (P): ----- ----- 0.495 -1.029 -0.261 ----- RESID 72 (E): 2.833 -0.152 ----- 0.954 -0.085 0.527 RESID 73 (P): ----- -0.101 0.809 0.615 -0.413 ----- RESID 74 (K): -1.304 -0.322 0.335 1.292 -1.816 0.004 RESID 75 (K): -0.964 0.019 ----- 0.159 2.290 -0.363 RESID 76 (V): 3.288 -0.118 0.808 0.610 0.049 0.399 RESID 77 (K): 5.531 -0.025 ----- 0.598 -0.470 0.033 RESID 79 (P): ----- ----- -0.984 -0.841 -0.482 ----- DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 68 Average Difference: -0.459 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 66 Average Difference: 0.016 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 59 Average Difference: -0.098 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 72 Average Difference: -0.133 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 64 Average Difference: 0.070 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 68 Average Difference: 0.018 +/- 0.424 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.513 -0.173 RESID 2 (M): CA 56.327 56.327 56.183 0.144 RESID 3 (A): N 124.076 124.076 122.828 1.248 RESID 3 (A): HA 4.281 4.281 4.159 0.122 RESID 3 (A): CA 53.025 53.025 52.309 0.716 RESID 3 (A): CB 19.086 19.086 17.131 1.956 RESID 3 (A): H 8.326 8.326 8.074 0.252 RESID 4 (D): N 118.673 118.673 118.706 -0.033 RESID 4 (D): HA 4.549 4.549 4.515 0.034 RESID 4 (D): C 176.499 176.499 176.663 -0.164 RESID 4 (D): CA 54.797 54.797 53.753 1.044 RESID 4 (D): CB 41.188 41.188 41.622 -0.434 RESID 4 (D): H 8.049 8.049 8.373 -0.324 RESID 5 (R): N 120.383 120.383 121.279 -0.896 RESID 5 (R): HA 4.308 4.308 4.582 -0.274 RESID 5 (R): C 176.469 176.469 175.068 1.401 RESID 5 (R): CA 56.584 56.584 55.268 1.316 RESID 5 (R): CB 30.752 30.752 31.375 -0.623 RESID 5 (R): H 8.058 8.058 8.372 -0.314 RESID 6 (V): N 120.669 120.669 118.860 1.809 RESID 6 (V): HA 4.059 4.059 4.598 -0.539 RESID 6 (V): C 176.285 176.285 175.025 1.260 RESID 6 (V): CA 62.747 62.747 60.657 2.090 RESID 6 (V): CB 32.600 32.600 34.445 -1.845 RESID 6 (V): H 8.020 8.020 8.552 -0.532 RESID 7 (L): N 125.547 125.547 122.746 2.801 RESID 7 (L): HA 4.362 4.362 4.666 -0.304 RESID 7 (L): C 177.360 177.360 176.389 0.971 RESID 7 (L): CA 55.196 55.196 54.396 0.800 RESID 7 (L): CB 42.304 42.304 42.520 -0.215 RESID 7 (L): H 8.235 8.235 8.373 -0.138 RESID 8 (R): N 121.734 121.734 120.158 1.576 RESID 8 (R): HA 4.345 4.345 4.536 -0.191 RESID 8 (R): C 177.802 177.802 176.423 1.379 RESID 8 (R): CA 56.374 56.374 55.824 0.550 RESID 8 (R): CB 30.841 30.841 32.403 -1.562 RESID 8 (R): H 8.280 8.280 8.239 0.041 RESID 9 (G): N 109.647 109.647 110.567 -0.920 RESID 9 (G): C 174.225 174.225 174.853 -0.628 RESID 9 (G): CA 45.347 45.347 45.499 -0.152 RESID 9 (G): H 8.354 8.354 8.575 -0.221 RESID 10 (S): N 115.620 115.620 113.805 1.815 RESID 10 (S): HA 4.475 4.475 4.600 -0.125 RESID 10 (S): C 174.691 174.691 173.251 1.440 RESID 10 (S): CA 58.446 58.446 57.235 1.211 RESID 10 (S): CB 64.049 64.049 64.629 -0.580 RESID 10 (S): H 8.185 8.185 7.533 0.652 RESID 11 (R): N 122.715 122.715 126.045 -3.330 RESID 11 (R): HA 4.383 4.383 4.526 -0.143 RESID 11 (R): C 176.278 176.278 175.381 0.897 RESID 11 (R): CA 56.181 56.181 55.471 0.710 RESID 11 (R): CB 30.590 30.590 30.160 0.430 RESID 11 (R): H 8.386 8.386 8.664 -0.278 RESID 12 (L): N 122.775 122.775 126.653 -3.878 RESID 12 (L): HA 4.371 4.371 4.337 0.034 RESID 12 (L): C 176.823 176.823 178.363 -1.540 RESID 12 (L): CA 55.429 55.429 55.078 0.351 RESID 12 (L): CB 42.347 42.347 42.467 -0.120 RESID 12 (L): H 8.217 8.217 8.303 -0.086 RESID 13 (G): N 109.772 109.772 109.585 0.187 RESID 13 (G): C 173.740 173.740 174.518 -0.778 RESID 13 (G): CA 45.250 45.250 45.036 0.214 RESID 13 (G): H 8.338 8.338 8.623 -0.285 RESID 14 (A): N 123.692 123.692 121.598 2.094 RESID 14 (A): HA 4.376 4.376 4.375 0.001 RESID 14 (A): C 177.684 177.684 176.840 0.844 RESID 14 (A): CA 52.454 52.454 52.990 -0.536 RESID 14 (A): CB 19.439 19.439 19.951 -0.512 RESID 14 (A): H 8.047 8.047 7.721 0.326 RESID 15 (V): N 118.835 118.835 118.696 0.139 RESID 15 (V): HA 4.138 4.138 4.537 -0.399 RESID 15 (V): C 175.925 175.925 175.958 -0.033 RESID 15 (V): CA 62.021 62.021 59.500 2.521 RESID 15 (V): CB 33.019 33.019 33.822 -0.803 RESID 15 (V): H 8.042 8.042 7.758 0.284 RESID 16 (S): N 118.794 118.794 118.998 -0.204 RESID 16 (S): HA 4.475 4.475 4.753 -0.278 RESID 16 (S): C 174.069 174.069 173.946 0.123 RESID 16 (S): CA 57.828 57.828 57.807 0.021 RESID 16 (S): CB 64.013 64.013 63.839 0.174 RESID 16 (S): H 8.219 8.219 8.316 -0.097 RESID 17 (Y): N 122.260 122.260 117.637 4.623 RESID 17 (Y): HA 4.652 4.652 4.847 -0.195 RESID 17 (Y): H 8.199 8.199 8.173 0.026 RESID 18 (E): N 121.782 121.782 120.493 1.289 RESID 18 (E): HA 4.327 4.327 3.824 0.503 RESID 18 (E): C 176.661 176.661 175.254 1.407 RESID 18 (E): CA 56.717 56.717 57.040 -0.323 RESID 18 (E): CB 30.423 30.423 28.431 1.992 RESID 18 (E): H 8.383 8.383 8.447 -0.064 RESID 19 (T): N 114.132 114.132 108.945 5.187 RESID 19 (T): HA 4.325 4.325 4.213 0.112 RESID 19 (T): C 174.397 174.397 173.868 0.529 RESID 19 (T): CA 62.085 62.085 62.853 -0.768 RESID 19 (T): CB 69.671 69.671 67.664 2.007 RESID 19 (T): H 8.079 8.079 7.928 0.151 RESID 20 (D): N 122.401 122.401 119.222 3.179 RESID 20 (D): HA 4.628 4.628 4.263 0.365 RESID 20 (D): C 176.376 176.376 175.698 0.678 RESID 20 (D): CA 54.433 54.433 55.556 -1.123 RESID 20 (D): CB 41.196 41.196 41.613 -0.417 RESID 20 (D): H 8.321 8.321 8.146 0.175 RESID 21 (R): N 121.010 121.010 120.954 0.056 RESID 21 (R): HA 4.299 4.299 4.307 -0.008 RESID 21 (R): C 176.202 176.202 176.483 -0.281 RESID 21 (R): CA 56.330 56.330 56.354 -0.024 RESID 21 (R): CB 30.620 30.620 30.541 0.079 RESID 21 (R): H 8.189 8.189 8.466 -0.277 RESID 22 (N): N 118.684 118.684 120.025 -1.341 RESID 22 (N): HA 4.665 4.665 4.673 -0.008 RESID 22 (N): CA 53.427 53.427 52.989 0.438 RESID 22 (N): CB 38.740 38.740 39.409 -0.669 RESID 22 (N): H 8.373 8.373 8.507 -0.134 RESID 24 (D): N 120.787 120.787 116.899 3.888 RESID 24 (D): HA 4.579 4.579 4.351 0.228 RESID 24 (D): C 176.115 176.115 175.218 0.897 RESID 24 (D): CA 54.648 54.648 55.548 -0.900 RESID 24 (D): CB 41.104 41.104 41.321 -0.217 RESID 24 (D): H 8.309 8.309 8.007 0.302 RESID 25 (L): N 121.597 121.597 121.321 0.276 RESID 25 (L): HA 4.347 4.347 4.334 0.013 RESID 25 (L): C 176.751 176.751 175.922 0.829 RESID 25 (L): CA 54.849 54.849 54.647 0.202 RESID 25 (L): CB 42.389 42.389 40.583 1.806 RESID 25 (L): H 8.070 8.070 8.179 -0.109 RESID 26 (A): N 125.667 125.667 126.551 -0.884 RESID 26 (A): HA 4.580 4.580 4.783 -0.203 RESID 26 (A): CA 50.520 50.520 49.339 1.181 RESID 26 (A): CB 18.271 18.271 19.737 -1.466 RESID 26 (A): H 8.084 8.084 7.914 0.170 RESID 27 (P): HA 4.445 4.445 4.488 -0.043 RESID 27 (P): C 176.611 176.611 175.284 1.327 RESID 27 (P): CA 63.123 63.123 63.435 -0.312 RESID 27 (P): CB 32.032 32.032 29.461 2.571 RESID 28 (R): N 120.415 120.415 119.181 1.234 RESID 28 (R): HA 4.590 4.590 5.146 -0.556 RESID 28 (R): C 176.078 176.078 175.164 0.914 RESID 28 (R): CA 55.478 55.478 54.172 1.306 RESID 28 (R): CB 32.064 32.064 34.105 -2.041 RESID 28 (R): H 8.304 8.304 8.065 0.239 RESID 29 (Q): N 119.910 119.910 119.600 0.310 RESID 29 (Q): HA 4.607 4.607 4.703 -0.096 RESID 29 (Q): C 174.364 174.364 174.728 -0.364 RESID 29 (Q): CA 54.864 54.864 55.087 -0.223 RESID 29 (Q): CB 31.310 31.310 32.096 -0.786 RESID 29 (Q): H 8.740 8.740 9.115 -0.375 RESID 30 (I): N 122.866 122.866 126.021 -3.155 RESID 30 (I): HA 4.607 4.607 4.549 0.058 RESID 30 (I): C 175.085 175.085 175.800 -0.715 RESID 30 (I): CA 59.582 59.582 59.356 0.226 RESID 30 (I): CB 38.900 38.900 36.100 2.800 RESID 30 (I): H 8.423 8.423 8.865 -0.442 RESID 31 (A): N 131.578 131.578 131.867 -0.289 RESID 31 (A): HA 4.580 4.580 4.648 -0.068 RESID 31 (A): C 174.794 174.794 175.858 -1.064 RESID 31 (A): CA 50.483 50.483 50.719 -0.236 RESID 31 (A): CB 23.290 23.290 21.485 1.805 RESID 31 (A): H 8.805 8.805 8.793 0.012 RESID 32 (R): N 120.518 120.518 119.912 0.606 RESID 32 (R): HA 5.457 5.457 5.508 -0.051 RESID 32 (R): C 173.912 173.912 175.386 -1.474 RESID 32 (R): CA 54.364 54.364 54.473 -0.109 RESID 32 (R): CB 33.477 33.477 33.887 -0.410 RESID 32 (R): H 8.285 8.285 7.927 0.358 RESID 33 (Y): N 120.036 120.036 119.578 0.458 RESID 33 (Y): HA 5.015 5.015 5.222 -0.207 RESID 33 (Y): H 8.908 8.908 9.456 -0.548 RESID 34 (R): N 121.138 121.138 124.267 -3.129 RESID 34 (R): HA 5.830 5.830 5.134 0.696 RESID 34 (R): CA 54.008 54.008 54.618 -0.610 RESID 34 (R): CB 34.196 34.196 33.154 1.042 RESID 34 (R): H 8.932 8.932 9.176 -0.244 RESID 35 (T): N 119.525 119.525 119.067 0.458 RESID 35 (T): HA 5.060 5.060 4.563 0.497 RESID 35 (T): CA 61.364 61.364 60.861 0.503 RESID 35 (T): CB 70.537 70.537 69.928 0.609 RESID 35 (T): H 9.579 9.579 8.937 0.642 RESID 36 (D): N 120.847 120.847 118.960 1.887 RESID 36 (D): HA 4.492 4.492 4.593 -0.101 RESID 36 (D): C 176.203 176.203 176.710 -0.507 RESID 36 (D): CA 57.693 57.693 55.995 1.698 RESID 36 (D): CB 40.824 40.824 40.785 0.039 RESID 36 (D): H 9.591 9.591 8.699 0.892 RESID 37 (N): N 114.763 114.763 117.254 -2.491 RESID 37 (N): HA 4.717 4.717 4.800 -0.083 RESID 37 (N): C 176.169 176.169 176.132 0.037 RESID 37 (N): CA 52.621 52.621 52.139 0.482 RESID 37 (N): CB 37.567 37.567 38.809 -1.242 RESID 37 (N): H 7.840 7.840 7.633 0.207 RESID 38 (G): N 108.761 108.761 108.539 0.222 RESID 38 (G): C 174.400 174.400 174.571 -0.171 RESID 38 (G): CA 45.100 45.100 45.533 -0.433 RESID 38 (G): H 8.529 8.529 7.763 0.766 RESID 39 (E): N 120.688 120.688 122.000 -1.312 RESID 39 (E): HA 4.123 4.123 4.247 -0.124 RESID 39 (E): C 174.240 174.240 175.741 -1.501 RESID 39 (E): CA 57.736 57.736 55.786 1.950 RESID 39 (E): CB 31.146 31.146 30.085 1.061 RESID 39 (E): H 7.169 7.169 7.990 -0.821 RESID 40 (E): N 118.428 118.428 124.730 -6.302 RESID 40 (E): HA 5.611 5.611 5.245 0.366 RESID 40 (E): C 175.971 175.971 175.281 0.690 RESID 40 (E): CA 54.260 54.260 55.462 -1.202 RESID 40 (E): CB 33.358 33.358 31.555 1.803 RESID 40 (E): H 7.904 7.904 8.511 -0.607 RESID 41 (F): N 119.780 119.780 122.442 -2.662 RESID 41 (F): HA 4.748 4.748 4.868 -0.120 RESID 41 (F): H 9.195 9.195 9.043 0.152 RESID 42 (E): N 121.875 121.875 120.664 1.211 RESID 42 (E): HA 5.099 5.099 5.160 -0.061 RESID 42 (E): C 176.519 176.519 176.205 0.314 RESID 42 (E): CA 55.311 55.311 55.691 -0.380 RESID 42 (E): CB 31.526 31.526 31.242 0.284 RESID 42 (E): H 8.750 8.750 8.871 -0.121 RESID 43 (V): N 127.451 127.451 124.275 3.176 RESID 43 (V): HA 4.471 4.471 4.500 -0.029 RESID 43 (V): CA 59.164 59.164 58.575 0.589 RESID 43 (V): CB 36.059 36.059 33.437 2.622 RESID 43 (V): H 9.404 9.404 9.302 0.102 RESID 44 (P): HA 5.188 5.188 4.774 0.414 RESID 44 (P): C 176.234 176.234 175.725 0.509 RESID 44 (P): CA 61.310 61.310 62.301 -0.991 RESID 44 (P): CB 32.386 32.386 31.835 0.551 RESID 45 (F): N 119.984 119.984 124.445 -4.461 RESID 45 (F): HA 4.597 4.597 4.637 -0.040 RESID 45 (F): H 8.904 8.904 9.188 -0.284 RESID 46 (A): N 123.127 123.127 125.651 -2.524 RESID 46 (A): HA 4.457 4.457 4.577 -0.120 RESID 46 (A): C 178.306 178.306 178.200 0.106 RESID 46 (A): CA 52.310 52.310 50.797 1.513 RESID 46 (A): CB 19.768 19.768 20.473 -0.705 RESID 46 (A): H 8.698 8.698 8.390 0.308 RESID 47 (D): N 119.553 119.553 120.409 -0.856 RESID 47 (D): HA 4.317 4.317 4.386 -0.069 RESID 47 (D): C 175.925 175.925 177.053 -1.128 RESID 47 (D): CA 56.533 56.533 56.631 -0.098 RESID 47 (D): CB 40.999 40.999 41.051 -0.052 RESID 47 (D): H 8.581 8.581 8.607 -0.026 RESID 48 (D): N 115.591 115.591 118.365 -2.774 RESID 48 (D): HA 4.559 4.559 4.600 -0.041 RESID 48 (D): C 175.786 175.786 175.799 -0.013 RESID 48 (D): CA 53.108 53.108 54.477 -1.369 RESID 48 (D): CB 40.032 40.032 41.221 -1.189 RESID 48 (D): H 8.267 8.267 8.557 -0.290 RESID 49 (A): N 122.557 122.557 121.282 1.275 RESID 49 (A): HA 4.372 4.372 4.654 -0.282 RESID 49 (A): C 177.382 177.382 175.276 2.106 RESID 49 (A): CA 52.025 52.025 51.435 0.590 RESID 49 (A): CB 20.826 20.826 21.787 -0.961 RESID 49 (A): H 7.406 7.406 7.566 -0.160 RESID 50 (E): N 120.785 120.785 118.798 1.987 RESID 50 (E): HA 4.223 4.223 4.364 -0.141 RESID 50 (E): C 175.524 175.524 175.164 0.360 RESID 50 (E): CA 55.425 55.425 54.371 1.054 RESID 50 (E): CB 30.153 30.153 32.104 -1.951 RESID 50 (E): H 8.220 8.220 8.361 -0.141 RESID 51 (I): N 127.057 127.057 124.360 2.697 RESID 51 (I): HA 3.512 3.512 3.322 0.190 RESID 51 (I): CA 57.945 57.945 58.531 -0.586 RESID 51 (I): CB 37.480 37.480 35.787 1.693 RESID 51 (I): H 8.182 8.182 8.207 -0.025 RESID 52 (P): HA 4.714 4.714 4.576 0.138 RESID 52 (P): C 177.921 177.921 178.581 -0.660 RESID 52 (P): CA 62.258 62.258 62.562 -0.305 RESID 52 (P): CB 32.985 32.985 32.836 0.149 RESID 53 (G): N 107.334 107.334 108.183 -0.849 RESID 53 (G): C 174.372 174.372 174.249 0.123 RESID 53 (G): CA 46.713 46.713 47.107 -0.394 RESID 53 (G): H 8.894 8.894 8.937 -0.043 RESID 54 (T): N 110.577 110.577 108.930 1.647 RESID 54 (T): HA 5.668 5.668 5.069 0.599 RESID 54 (T): C 172.778 172.778 173.053 -0.275 RESID 54 (T): CA 59.297 59.297 60.694 -1.397 RESID 54 (T): CB 72.778 72.778 72.143 0.635 RESID 54 (T): H 7.669 7.669 7.633 0.036 RESID 55 (W): N 120.997 120.997 122.132 -1.135 RESID 55 (W): HA 4.450 4.450 4.633 -0.183 RESID 55 (W): C 174.283 174.283 173.976 0.307 RESID 55 (W): CA 56.208 56.208 56.806 -0.598 RESID 55 (W): CB 31.498 31.498 32.297 -0.799 RESID 55 (W): H 8.175 8.175 9.018 -0.843 RESID 56 (L): N 130.472 130.472 125.427 5.045 RESID 56 (L): HA 4.187 4.187 4.153 0.034 RESID 56 (L): C 175.164 175.164 176.496 -1.332 RESID 56 (L): CA 54.689 54.689 55.608 -0.919 RESID 56 (L): CB 39.940 39.940 42.126 -2.186 RESID 56 (L): H 7.372 7.372 7.732 -0.360 RESID 57 (C): N 125.569 125.569 122.909 2.660 RESID 57 (C): HA 4.304 4.304 4.591 -0.287 RESID 57 (C): CA 59.968 59.968 57.180 2.788 RESID 57 (C): CB 29.133 29.133 30.212 -1.079 RESID 57 (C): H 8.121 8.121 8.798 -0.677 RESID 58 (R): HA 3.998 3.998 3.773 0.225 RESID 58 (R): C 175.571 175.571 176.271 -0.700 RESID 58 (R): CA 58.250 58.250 58.821 -0.571 RESID 58 (R): CB 29.992 29.992 29.512 0.480 RESID 59 (N): N 114.999 114.999 115.973 -0.974 RESID 59 (N): HA 4.624 4.624 4.526 0.098 RESID 59 (N): C 175.929 175.929 175.900 0.029 RESID 59 (N): CA 52.391 52.391 53.137 -0.746 RESID 59 (N): CB 37.672 37.672 38.354 -0.682 RESID 59 (N): H 6.928 6.928 6.977 -0.049 RESID 60 (G): N 107.329 107.329 106.275 1.054 RESID 60 (G): C 173.345 173.345 173.499 -0.154 RESID 60 (G): CA 45.277 45.277 45.069 0.207 RESID 60 (G): H 8.230 8.230 7.805 0.425 RESID 61 (M): N 118.228 118.228 119.092 -0.864 RESID 61 (M): HA 4.548 4.548 4.647 -0.099 RESID 61 (M): C 174.356 174.356 174.614 -0.258 RESID 61 (M): CA 54.209 54.209 52.946 1.263 RESID 61 (M): CB 35.036 35.036 35.470 -0.434 RESID 61 (M): H 7.399 7.399 7.497 -0.098 RESID 62 (E): N 121.898 121.898 124.050 -2.152 RESID 62 (E): HA 4.511 4.511 4.178 0.333 RESID 62 (E): CA 56.573 56.573 56.359 0.214 RESID 62 (E): CB 30.516 30.516 30.347 0.169 RESID 62 (E): H 8.736 8.736 8.790 -0.054 RESID 63 (G): N 116.874 116.874 115.490 1.384 RESID 63 (G): C 172.166 172.166 173.691 -1.525 RESID 63 (G): CA 44.281 44.281 44.603 -0.322 RESID 63 (G): H 9.780 9.780 8.726 1.054 RESID 64 (T): N 116.937 116.937 119.073 -2.136 RESID 64 (T): HA 5.059 5.059 4.807 0.252 RESID 64 (T): C 174.688 174.688 174.144 0.544 RESID 64 (T): CA 61.917 61.917 62.354 -0.437 RESID 64 (T): CB 70.939 70.939 71.504 -0.565 RESID 64 (T): H 8.816 8.816 8.817 -0.001 RESID 65 (L): N 129.791 129.791 130.927 -1.136 RESID 65 (L): HA 3.785 3.785 3.984 -0.199 RESID 65 (L): C 176.585 176.585 176.042 0.543 RESID 65 (L): CA 56.115 56.115 55.857 0.258 RESID 65 (L): CB 43.242 43.242 42.327 0.915 RESID 65 (L): H 8.185 8.185 8.448 -0.263 RESID 66 (I): N 127.678 127.678 122.846 4.832 RESID 66 (I): HA 4.128 4.128 4.574 -0.446 RESID 66 (I): C 175.698 175.698 174.738 0.960 RESID 66 (I): CA 60.945 60.945 58.842 2.103 RESID 66 (I): CB 38.591 38.591 41.420 -2.829 RESID 66 (I): H 8.712 8.712 8.522 0.190 RESID 67 (E): N 126.146 126.146 122.496 3.650 RESID 67 (E): HA 4.309 4.309 4.124 0.185 RESID 67 (E): C 176.557 176.557 177.366 -0.809 RESID 67 (E): CA 56.551 56.551 56.897 -0.346 RESID 67 (E): CB 31.051 31.051 29.325 1.726 RESID 67 (E): H 8.389 8.389 8.754 -0.365 RESID 68 (G): N 109.660 109.660 115.317 -5.657 RESID 68 (G): C 173.461 173.461 173.457 0.004 RESID 68 (G): CA 45.184 45.184 44.455 0.729 RESID 68 (G): H 8.336 8.336 8.752 -0.416 RESID 69 (D): N 120.238 120.238 122.724 -2.486 RESID 69 (D): HA 4.626 4.626 4.592 0.034 RESID 69 (D): C 175.943 175.943 176.444 -0.501 RESID 69 (D): CA 54.172 54.172 53.578 0.594 RESID 69 (D): CB 41.340 41.340 40.550 0.790 RESID 69 (D): H 8.230 8.230 7.876 0.354 RESID 70 (L): N 123.251 123.251 126.122 -2.871 RESID 70 (L): HA 4.617 4.617 4.459 0.158 RESID 70 (L): CA 52.960 52.960 53.386 -0.426 RESID 70 (L): CB 42.082 42.082 41.887 0.195 RESID 70 (L): H 8.119 8.119 7.786 0.333 RESID 71 (P): C 176.637 176.637 175.701 0.936 RESID 71 (P): CA 62.920 62.920 62.799 0.121 RESID 71 (P): CB 32.045 32.045 31.686 0.359 RESID 72 (E): N 121.854 121.854 121.843 0.011 RESID 72 (E): HA 4.536 4.536 4.727 -0.191 RESID 72 (E): CA 54.700 54.700 54.819 -0.119 RESID 72 (E): CB 29.932 29.932 30.336 -0.404 RESID 72 (E): H 8.292 8.292 8.603 -0.311 RESID 73 (P): HA 4.432 4.432 4.524 -0.092 RESID 73 (P): C 177.042 177.042 175.717 1.325 RESID 73 (P): CA 63.552 63.552 62.916 0.636 RESID 73 (P): CB 32.034 32.034 32.463 -0.429 RESID 74 (K): N 120.562 120.562 122.373 -1.811 RESID 74 (K): HA 4.284 4.284 4.516 -0.232 RESID 74 (K): C 176.581 176.581 175.888 0.693 RESID 74 (K): CA 56.258 56.258 56.070 0.188 RESID 74 (K): CB 32.876 32.876 34.156 -1.280 RESID 74 (K): H 8.336 8.336 8.216 0.120 RESID 75 (K): N 122.512 122.512 123.020 -0.508 RESID 75 (K): HA 4.358 4.358 4.562 -0.204 RESID 75 (K): CA 56.163 56.163 55.318 0.845 RESID 75 (K): CB 33.111 33.111 33.523 -0.411 RESID 75 (K): H 8.208 8.208 8.642 -0.433 RESID 76 (V): N 121.638 121.638 124.531 -2.893 RESID 76 (V): HA 4.116 4.116 4.151 -0.035 RESID 76 (V): C 175.802 175.802 175.277 0.525 RESID 76 (V): CA 62.002 62.002 62.921 -0.919 RESID 76 (V): CB 33.053 33.053 29.989 3.064 RESID 76 (V): H 8.076 8.076 8.472 -0.396 RESID 77 (K): N 127.091 127.091 125.234 1.857 RESID 77 (K): HA 4.639 4.639 4.775 -0.136 RESID 77 (K): CA 53.971 53.971 53.770 0.202 RESID 77 (K): CB 32.666 32.666 34.221 -1.555 RESID 77 (K): H 8.383 8.383 7.733 0.650 RESID 79 (P): C 176.060 176.060 175.903 0.157 RESID 79 (P): CA 63.267 63.267 62.941 0.326 RESID 79 (P): CB 31.907 31.907 32.780 -0.873 N HA C CA CB H RESID 3 (A): 1.248 0.122 ----- 0.716 1.956 0.252 RESID 4 (D): -0.033 0.034 -0.164 1.044 -0.434 -0.324 RESID 5 (R): -0.896 -0.274 1.401 1.316 -0.623 -0.314 RESID 6 (V): 1.809 -0.539 1.260 2.090 -1.845 -0.532 RESID 7 (L): 2.801 -0.304 0.971 0.800 -0.215 -0.138 RESID 8 (R): 1.576 -0.191 1.379 0.550 -1.562 0.041 RESID 9 (G): -0.920 ----- -0.628 -0.152 ----- -0.221 RESID 10 (S): 1.815 -0.125 1.440 1.211 -0.580 0.652 RESID 11 (R): -3.330 -0.143 0.897 0.710 0.430 -0.278 RESID 12 (L): -3.878 0.034 -1.540 0.351 -0.120 -0.086 RESID 13 (G): 0.187 ----- -0.778 0.214 ----- -0.285 RESID 14 (A): 2.094 0.001 0.844 -0.536 -0.512 0.326 RESID 15 (V): 0.139 -0.399 -0.033 2.521 -0.803 0.284 RESID 16 (S): -0.204 -0.278 0.123 0.021 0.174 -0.097 RESID 17 (Y): 4.623 -0.195 ----- ----- ----- 0.026 RESID 18 (E): 1.289 0.503 1.407 -0.323 1.992 -0.064 RESID 19 (T): 5.187 0.112 0.529 -0.768 2.007 0.151 RESID 20 (D): 3.179 0.365 0.678 -1.123 -0.417 0.175 RESID 21 (R): 0.056 -0.008 -0.281 -0.024 0.079 -0.277 RESID 22 (N): -1.341 -0.008 ----- 0.438 -0.669 -0.134 RESID 24 (D): 3.888 0.228 0.897 -0.900 -0.217 0.302 RESID 25 (L): 0.276 0.013 0.829 0.202 1.806 -0.109 RESID 26 (A): -0.884 -0.203 ----- 1.181 -1.466 0.170 RESID 27 (P): ----- -0.043 1.327 -0.312 2.571 ----- RESID 28 (R): 1.234 -0.556 0.914 1.306 -2.041 0.239 RESID 29 (Q): 0.310 -0.096 -0.364 -0.223 -0.786 -0.375 RESID 30 (I): -3.155 0.058 -0.715 0.226 2.800 -0.442 RESID 31 (A): -0.289 -0.068 -1.064 -0.236 1.805 0.012 RESID 32 (R): 0.606 -0.051 -1.474 -0.109 -0.410 0.358 RESID 33 (Y): 0.458 -0.207 ----- ----- ----- -0.548 RESID 34 (R): -3.129 0.696 ----- -0.610 1.042 -0.244 RESID 35 (T): 0.458 0.497 ----- 0.503 0.609 0.642 RESID 36 (D): 1.887 -0.101 -0.507 1.698 0.039 0.892 RESID 37 (N): -2.491 -0.083 0.037 0.482 -1.242 0.207 RESID 38 (G): 0.222 ----- -0.171 -0.433 ----- 0.766 RESID 39 (E): -1.312 -0.124 -1.501 1.950 1.061 -0.821 RESID 40 (E): -6.302 0.366 0.690 -1.202 1.803 -0.607 RESID 41 (F): -2.662 -0.120 ----- ----- ----- 0.152 RESID 42 (E): 1.211 -0.061 0.314 -0.380 0.284 -0.121 RESID 43 (V): 3.176 -0.029 ----- 0.589 2.622 0.102 RESID 44 (P): ----- 0.414 0.509 -0.991 0.551 ----- RESID 45 (F): -4.461 -0.040 ----- ----- ----- -0.284 RESID 46 (A): -2.524 -0.120 0.106 1.513 -0.705 0.308 RESID 47 (D): -0.856 -0.069 -1.128 -0.098 -0.052 -0.026 RESID 48 (D): -2.774 -0.041 -0.013 -1.369 -1.189 -0.290 RESID 49 (A): 1.275 -0.282 2.106 0.590 -0.961 -0.160 RESID 50 (E): 1.987 -0.141 0.360 1.054 -1.951 -0.141 RESID 51 (I): 2.697 0.190 ----- -0.586 1.693 -0.025 RESID 52 (P): ----- 0.138 -0.660 -0.305 0.149 ----- RESID 53 (G): -0.849 ----- 0.123 -0.394 ----- -0.043 RESID 54 (T): 1.647 0.599 -0.275 -1.397 0.635 0.036 RESID 55 (W): -1.135 -0.183 0.307 -0.598 -0.799 -0.843 RESID 56 (L): 5.045 0.034 -1.332 -0.919 -2.186 -0.360 RESID 57 (C): 2.660 -0.287 ----- 2.788 -1.079 -0.677 RESID 58 (R): ----- 0.225 -0.700 -0.571 0.480 ----- RESID 59 (N): -0.974 0.098 0.029 -0.746 -0.682 -0.049 RESID 60 (G): 1.054 ----- -0.154 0.207 ----- 0.425 RESID 61 (M): -0.864 -0.099 -0.258 1.263 -0.434 -0.098 RESID 62 (E): -2.152 0.333 ----- 0.214 0.169 -0.054 RESID 63 (G): 1.384 ----- -1.525 -0.322 ----- 1.054 RESID 64 (T): -2.136 0.252 0.544 -0.437 -0.565 -0.001 RESID 65 (L): -1.136 -0.199 0.543 0.258 0.915 -0.263 RESID 66 (I): 4.832 -0.446 0.960 2.103 -2.829 0.190 RESID 67 (E): 3.650 0.185 -0.809 -0.346 1.726 -0.365 RESID 68 (G): -5.657 ----- 0.004 0.729 ----- -0.416 RESID 69 (D): -2.486 0.034 -0.501 0.594 0.790 0.354 RESID 70 (L): -2.871 0.158 ----- -0.426 0.195 0.333 RESID 71 (P): ----- ----- 0.936 0.121 0.359 ----- RESID 72 (E): 0.011 -0.191 ----- -0.119 -0.404 -0.311 RESID 73 (P): ----- -0.092 1.325 0.636 -0.429 ----- RESID 74 (K): -1.811 -0.232 0.693 0.188 -1.280 0.120 RESID 75 (K): -0.508 -0.204 ----- 0.845 -0.411 -0.433 RESID 76 (V): -2.893 -0.035 0.525 -0.919 3.064 -0.396 RESID 77 (K): 1.857 -0.136 ----- 0.202 -1.555 0.650 RESID 79 (P): ----- ----- 0.157 0.326 -0.873 ----- DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 68 Average Difference: -0.013 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 66 Average Difference: 0.020 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 59 Average Difference: -0.143 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 72 Average Difference: -0.223 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 64 Average Difference: -0.023 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 68 Average Difference: 0.030 +/- 0.384 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.162 1.178 RESID 2 (M): CA 56.327 56.327 55.913 0.414 RESID 3 (A): N 124.076 124.076 125.418 -1.342 RESID 3 (A): HA 4.281 4.281 4.052 0.229 RESID 3 (A): CA 53.025 53.025 54.798 -1.773 RESID 3 (A): CB 19.086 19.086 18.388 0.698 RESID 3 (A): H 8.326 8.326 8.846 -0.520 RESID 4 (D): N 118.673 118.673 115.998 2.675 RESID 4 (D): HA 4.549 4.549 4.436 0.113 RESID 4 (D): C 176.499 176.499 176.229 0.270 RESID 4 (D): CA 54.797 54.797 54.222 0.575 RESID 4 (D): CB 41.188 41.188 40.564 0.624 RESID 4 (D): H 8.049 8.049 8.480 -0.431 RESID 5 (R): N 120.383 120.383 116.076 4.307 RESID 5 (R): HA 4.308 4.308 3.881 0.427 RESID 5 (R): C 176.469 176.469 175.246 1.223 RESID 5 (R): CA 56.584 56.584 57.320 -0.736 RESID 5 (R): CB 30.752 30.752 29.838 0.914 RESID 5 (R): H 8.058 8.058 7.810 0.248 RESID 6 (V): N 120.669 120.669 119.426 1.243 RESID 6 (V): HA 4.059 4.059 4.231 -0.172 RESID 6 (V): C 176.285 176.285 176.335 -0.050 RESID 6 (V): CA 62.747 62.747 61.404 1.343 RESID 6 (V): CB 32.600 32.600 32.882 -0.282 RESID 6 (V): H 8.020 8.020 8.255 -0.235 RESID 7 (L): N 125.547 125.547 126.454 -0.907 RESID 7 (L): HA 4.362 4.362 4.498 -0.136 RESID 7 (L): C 177.360 177.360 176.676 0.684 RESID 7 (L): CA 55.196 55.196 54.848 0.348 RESID 7 (L): CB 42.304 42.304 42.115 0.189 RESID 7 (L): H 8.235 8.235 8.403 -0.168 RESID 8 (R): N 121.734 121.734 126.556 -4.822 RESID 8 (R): HA 4.345 4.345 5.042 -0.697 RESID 8 (R): C 177.802 177.802 175.049 2.753 RESID 8 (R): CA 56.374 56.374 55.404 0.970 RESID 8 (R): CB 30.841 30.841 31.750 -0.909 RESID 8 (R): H 8.280 8.280 8.296 -0.016 RESID 9 (G): N 109.647 109.647 115.148 -5.501 RESID 9 (G): C 174.225 174.225 171.895 2.330 RESID 9 (G): CA 45.347 45.347 45.707 -0.360 RESID 9 (G): H 8.354 8.354 8.695 -0.341 RESID 10 (S): N 115.620 115.620 114.671 0.949 RESID 10 (S): HA 4.475 4.475 4.805 -0.330 RESID 10 (S): C 174.691 174.691 174.350 0.341 RESID 10 (S): CA 58.446 58.446 57.109 1.337 RESID 10 (S): CB 64.049 64.049 65.275 -1.226 RESID 10 (S): H 8.185 8.185 8.175 0.010 RESID 11 (R): N 122.715 122.715 120.437 2.278 RESID 11 (R): HA 4.383 4.383 4.500 -0.117 RESID 11 (R): C 176.278 176.278 175.912 0.366 RESID 11 (R): CA 56.181 56.181 56.127 0.054 RESID 11 (R): CB 30.590 30.590 30.455 0.135 RESID 11 (R): H 8.386 8.386 8.628 -0.242 RESID 12 (L): N 122.775 122.775 121.200 1.575 RESID 12 (L): HA 4.371 4.371 4.113 0.258 RESID 12 (L): C 176.823 176.823 178.023 -1.200 RESID 12 (L): CA 55.429 55.429 55.465 -0.036 RESID 12 (L): CB 42.347 42.347 42.086 0.261 RESID 12 (L): H 8.217 8.217 7.421 0.796 RESID 13 (G): N 109.772 109.772 110.295 -0.523 RESID 13 (G): C 173.740 173.740 173.592 0.148 RESID 13 (G): CA 45.250 45.250 45.256 -0.006 RESID 13 (G): H 8.338 8.338 8.769 -0.431 RESID 14 (A): N 123.692 123.692 121.333 2.359 RESID 14 (A): HA 4.376 4.376 4.693 -0.317 RESID 14 (A): C 177.684 177.684 175.839 1.845 RESID 14 (A): CA 52.454 52.454 51.336 1.118 RESID 14 (A): CB 19.439 19.439 21.323 -1.885 RESID 14 (A): H 8.047 8.047 7.313 0.734 RESID 15 (V): N 118.835 118.835 115.910 2.925 RESID 15 (V): HA 4.138 4.138 4.006 0.132 RESID 15 (V): C 175.925 175.925 175.516 0.409 RESID 15 (V): CA 62.021 62.021 61.542 0.479 RESID 15 (V): CB 33.019 33.019 32.126 0.894 RESID 15 (V): H 8.042 8.042 8.194 -0.152 RESID 16 (S): N 118.794 118.794 117.246 1.548 RESID 16 (S): HA 4.475 4.475 4.113 0.362 RESID 16 (S): C 174.069 174.069 172.854 1.215 RESID 16 (S): CA 57.828 57.828 59.628 -1.800 RESID 16 (S): CB 64.013 64.013 63.586 0.428 RESID 16 (S): H 8.219 8.219 7.074 1.145 RESID 17 (Y): N 122.260 122.260 121.663 0.597 RESID 17 (Y): HA 4.652 4.652 4.672 -0.020 RESID 17 (Y): H 8.199 8.199 8.368 -0.169 RESID 18 (E): N 121.782 121.782 121.070 0.712 RESID 18 (E): HA 4.327 4.327 4.295 0.032 RESID 18 (E): C 176.661 176.661 176.358 0.303 RESID 18 (E): CA 56.717 56.717 58.721 -2.004 RESID 18 (E): CB 30.423 30.423 29.889 0.534 RESID 18 (E): H 8.383 8.383 8.883 -0.500 RESID 19 (T): N 114.132 114.132 109.634 4.498 RESID 19 (T): HA 4.325 4.325 4.652 -0.327 RESID 19 (T): C 174.397 174.397 172.356 2.041 RESID 19 (T): CA 62.085 62.085 60.716 1.369 RESID 19 (T): CB 69.671 69.671 70.992 -1.321 RESID 19 (T): H 8.079 8.079 7.587 0.492 RESID 20 (D): N 122.401 122.401 120.125 2.276 RESID 20 (D): HA 4.628 4.628 4.750 -0.122 RESID 20 (D): C 176.376 176.376 175.247 1.129 RESID 20 (D): CA 54.433 54.433 53.175 1.258 RESID 20 (D): CB 41.196 41.196 43.721 -2.525 RESID 20 (D): H 8.321 8.321 8.372 -0.051 RESID 21 (R): N 121.010 121.010 123.016 -2.006 RESID 21 (R): HA 4.299 4.299 4.582 -0.283 RESID 21 (R): C 176.202 176.202 175.349 0.853 RESID 21 (R): CA 56.330 56.330 56.310 0.020 RESID 21 (R): CB 30.620 30.620 31.361 -0.741 RESID 21 (R): H 8.189 8.189 8.459 -0.270 RESID 22 (N): N 118.684 118.684 117.419 1.265 RESID 22 (N): HA 4.665 4.665 4.849 -0.184 RESID 22 (N): CA 53.427 53.427 53.393 0.034 RESID 22 (N): CB 38.740 38.740 40.378 -1.638 RESID 22 (N): H 8.373 8.373 8.828 -0.455 RESID 24 (D): N 120.787 120.787 123.690 -2.903 RESID 24 (D): HA 4.579 4.579 4.775 -0.196 RESID 24 (D): C 176.115 176.115 175.529 0.586 RESID 24 (D): CA 54.648 54.648 53.431 1.217 RESID 24 (D): CB 41.104 41.104 43.102 -1.998 RESID 24 (D): H 8.309 8.309 8.233 0.076 RESID 25 (L): N 121.597 121.597 121.559 0.038 RESID 25 (L): HA 4.347 4.347 4.738 -0.391 RESID 25 (L): C 176.751 176.751 175.776 0.975 RESID 25 (L): CA 54.849 54.849 54.499 0.350 RESID 25 (L): CB 42.389 42.389 43.516 -1.127 RESID 25 (L): H 8.070 8.070 8.405 -0.335 RESID 26 (A): N 125.667 125.667 125.290 0.377 RESID 26 (A): HA 4.580 4.580 4.726 -0.146 RESID 26 (A): CA 50.520 50.520 50.438 0.082 RESID 26 (A): CB 18.271 18.271 19.491 -1.220 RESID 26 (A): H 8.084 8.084 8.061 0.023 RESID 27 (P): HA 4.445 4.445 4.447 -0.002 RESID 27 (P): C 176.611 176.611 175.666 0.945 RESID 27 (P): CA 63.123 63.123 63.199 -0.076 RESID 27 (P): CB 32.032 32.032 31.925 0.107 RESID 28 (R): N 120.415 120.415 120.787 -0.372 RESID 28 (R): HA 4.590 4.590 5.064 -0.474 RESID 28 (R): C 176.078 176.078 175.146 0.932 RESID 28 (R): CA 55.478 55.478 54.425 1.053 RESID 28 (R): CB 32.064 32.064 33.887 -1.823 RESID 28 (R): H 8.304 8.304 8.052 0.252 RESID 29 (Q): N 119.910 119.910 119.677 0.233 RESID 29 (Q): HA 4.607 4.607 4.645 -0.038 RESID 29 (Q): C 174.364 174.364 174.793 -0.429 RESID 29 (Q): CA 54.864 54.864 55.155 -0.291 RESID 29 (Q): CB 31.310 31.310 31.347 -0.037 RESID 29 (Q): H 8.740 8.740 9.028 -0.288 RESID 30 (I): N 122.866 122.866 126.499 -3.633 RESID 30 (I): HA 4.607 4.607 4.359 0.248 RESID 30 (I): C 175.085 175.085 175.619 -0.534 RESID 30 (I): CA 59.582 59.582 60.448 -0.866 RESID 30 (I): CB 38.900 38.900 36.902 1.998 RESID 30 (I): H 8.423 8.423 8.735 -0.312 RESID 31 (A): N 131.578 131.578 130.510 1.068 RESID 31 (A): HA 4.580 4.580 4.614 -0.034 RESID 31 (A): C 174.794 174.794 175.763 -0.969 RESID 31 (A): CA 50.483 50.483 50.573 -0.090 RESID 31 (A): CB 23.290 23.290 21.579 1.711 RESID 31 (A): H 8.805 8.805 8.621 0.184 RESID 32 (R): N 120.518 120.518 119.820 0.698 RESID 32 (R): HA 5.457 5.457 5.508 -0.051 RESID 32 (R): C 173.912 173.912 175.508 -1.596 RESID 32 (R): CA 54.364 54.364 54.566 -0.203 RESID 32 (R): CB 33.477 33.477 33.647 -0.170 RESID 32 (R): H 8.285 8.285 8.151 0.134 RESID 33 (Y): N 120.036 120.036 119.591 0.445 RESID 33 (Y): HA 5.015 5.015 5.233 -0.218 RESID 33 (Y): H 8.908 8.908 9.462 -0.554 RESID 34 (R): N 121.138 121.138 124.136 -2.998 RESID 34 (R): HA 5.830 5.830 5.188 0.642 RESID 34 (R): CA 54.008 54.008 54.692 -0.684 RESID 34 (R): CB 34.196 34.196 33.229 0.967 RESID 34 (R): H 8.932 8.932 9.143 -0.211 RESID 35 (T): N 119.525 119.525 119.298 0.227 RESID 35 (T): HA 5.060 5.060 4.584 0.476 RESID 35 (T): CA 61.364 61.364 60.534 0.830 RESID 35 (T): CB 70.537 70.537 70.090 0.448 RESID 35 (T): H 9.579 9.579 8.998 0.581 RESID 36 (D): N 120.847 120.847 120.158 0.689 RESID 36 (D): HA 4.492 4.492 4.577 -0.085 RESID 36 (D): C 176.203 176.203 176.684 -0.481 RESID 36 (D): CA 57.693 57.693 56.320 1.373 RESID 36 (D): CB 40.824 40.824 40.709 0.115 RESID 36 (D): H 9.591 9.591 8.961 0.630 RESID 37 (N): N 114.763 114.763 117.262 -2.499 RESID 37 (N): HA 4.717 4.717 4.755 -0.038 RESID 37 (N): C 176.169 176.169 176.181 -0.012 RESID 37 (N): CA 52.621 52.621 52.863 -0.242 RESID 37 (N): CB 37.567 37.567 38.572 -1.006 RESID 37 (N): H 7.840 7.840 7.763 0.077 RESID 38 (G): N 108.761 108.761 108.644 0.117 RESID 38 (G): C 174.400 174.400 174.221 0.179 RESID 38 (G): CA 45.100 45.100 45.267 -0.167 RESID 38 (G): H 8.529 8.529 7.928 0.601 RESID 39 (E): N 120.688 120.688 121.878 -1.190 RESID 39 (E): HA 4.123 4.123 4.176 -0.053 RESID 39 (E): C 174.240 174.240 175.888 -1.648 RESID 39 (E): CA 57.736 57.736 56.357 1.379 RESID 39 (E): CB 31.146 31.146 29.929 1.217 RESID 39 (E): H 7.169 7.169 7.953 -0.784 RESID 40 (E): N 118.428 118.428 124.441 -6.013 RESID 40 (E): HA 5.611 5.611 5.277 0.334 RESID 40 (E): C 175.971 175.971 175.350 0.621 RESID 40 (E): CA 54.260 54.260 55.451 -1.191 RESID 40 (E): CB 33.358 33.358 31.706 1.651 RESID 40 (E): H 7.904 7.904 8.505 -0.601 RESID 41 (F): N 119.780 119.780 122.386 -2.606 RESID 41 (F): HA 4.748 4.748 4.875 -0.127 RESID 41 (F): H 9.195 9.195 9.094 0.101 RESID 42 (E): N 121.875 121.875 120.350 1.525 RESID 42 (E): HA 5.099 5.099 5.174 -0.075 RESID 42 (E): C 176.519 176.519 176.146 0.373 RESID 42 (E): CA 55.311 55.311 55.764 -0.453 RESID 42 (E): CB 31.526 31.526 31.146 0.380 RESID 42 (E): H 8.750 8.750 8.850 -0.100 RESID 43 (V): N 127.451 127.451 124.407 3.044 RESID 43 (V): HA 4.471 4.471 4.396 0.075 RESID 43 (V): CA 59.164 59.164 58.860 0.304 RESID 43 (V): CB 36.059 36.059 33.365 2.694 RESID 43 (V): H 9.404 9.404 9.283 0.121 RESID 44 (P): HA 5.188 5.188 4.734 0.454 RESID 44 (P): C 176.234 176.234 175.618 0.616 RESID 44 (P): CA 61.310 61.310 62.193 -0.883 RESID 44 (P): CB 32.386 32.386 31.616 0.770 RESID 45 (F): N 119.984 119.984 125.327 -5.343 RESID 45 (F): HA 4.597 4.597 4.535 0.062 RESID 45 (F): H 8.904 8.904 8.977 -0.073 RESID 46 (A): N 123.127 123.127 126.286 -3.159 RESID 46 (A): HA 4.457 4.457 4.447 0.010 RESID 46 (A): C 178.306 178.306 178.369 -0.063 RESID 46 (A): CA 52.310 52.310 51.206 1.104 RESID 46 (A): CB 19.768 19.768 20.252 -0.484 RESID 46 (A): H 8.698 8.698 8.334 0.364 RESID 47 (D): N 119.553 119.553 120.556 -1.003 RESID 47 (D): HA 4.317 4.317 4.364 -0.047 RESID 47 (D): C 175.925 175.925 177.093 -1.168 RESID 47 (D): CA 56.533 56.533 56.638 -0.105 RESID 47 (D): CB 40.999 40.999 41.018 -0.019 RESID 47 (D): H 8.581 8.581 8.503 0.078 RESID 48 (D): N 115.591 115.591 118.210 -2.619 RESID 48 (D): HA 4.559 4.559 4.601 -0.042 RESID 48 (D): C 175.786 175.786 175.689 0.097 RESID 48 (D): CA 53.108 53.108 54.489 -1.381 RESID 48 (D): CB 40.032 40.032 41.206 -1.174 RESID 48 (D): H 8.267 8.267 8.507 -0.240 RESID 49 (A): N 122.557 122.557 121.183 1.374 RESID 49 (A): HA 4.372 4.372 4.653 -0.281 RESID 49 (A): C 177.382 177.382 175.173 2.209 RESID 49 (A): CA 52.025 52.025 51.416 0.609 RESID 49 (A): CB 20.826 20.826 21.883 -1.057 RESID 49 (A): H 7.406 7.406 7.601 -0.195 RESID 50 (E): N 120.785 120.785 118.881 1.904 RESID 50 (E): HA 4.223 4.223 4.360 -0.137 RESID 50 (E): C 175.524 175.524 175.136 0.388 RESID 50 (E): CA 55.425 55.425 54.325 1.100 RESID 50 (E): CB 30.153 30.153 32.123 -1.970 RESID 50 (E): H 8.220 8.220 8.357 -0.137 RESID 51 (I): N 127.057 127.057 124.198 2.859 RESID 51 (I): HA 3.512 3.512 3.227 0.285 RESID 51 (I): CA 57.945 57.945 58.524 -0.579 RESID 51 (I): CB 37.480 37.480 35.749 1.731 RESID 51 (I): H 8.182 8.182 8.203 -0.021 RESID 52 (P): HA 4.714 4.714 4.566 0.148 RESID 52 (P): C 177.921 177.921 178.562 -0.641 RESID 52 (P): CA 62.258 62.258 62.545 -0.287 RESID 52 (P): CB 32.985 32.985 32.833 0.152 RESID 53 (G): N 107.334 107.334 107.858 -0.524 RESID 53 (G): C 174.372 174.372 174.302 0.070 RESID 53 (G): CA 46.713 46.713 47.064 -0.351 RESID 53 (G): H 8.894 8.894 8.899 -0.005 RESID 54 (T): N 110.577 110.577 109.564 1.013 RESID 54 (T): HA 5.668 5.668 5.081 0.587 RESID 54 (T): C 172.778 172.778 173.142 -0.364 RESID 54 (T): CA 59.297 59.297 60.733 -1.436 RESID 54 (T): CB 72.778 72.778 71.729 1.049 RESID 54 (T): H 7.669 7.669 7.660 0.009 RESID 55 (W): N 120.997 120.997 122.507 -1.510 RESID 55 (W): HA 4.450 4.450 4.793 -0.343 RESID 55 (W): C 174.283 174.283 173.578 0.705 RESID 55 (W): CA 56.208 56.208 56.809 -0.601 RESID 55 (W): CB 31.498 31.498 32.365 -0.867 RESID 55 (W): H 8.175 8.175 8.998 -0.823 RESID 56 (L): N 130.472 130.472 124.748 5.724 RESID 56 (L): HA 4.187 4.187 4.110 0.077 RESID 56 (L): C 175.164 175.164 176.105 -0.941 RESID 56 (L): CA 54.689 54.689 55.512 -0.823 RESID 56 (L): CB 39.940 39.940 41.960 -2.020 RESID 56 (L): H 7.372 7.372 7.789 -0.417 RESID 57 (C): N 125.569 125.569 123.001 2.568 RESID 57 (C): HA 4.304 4.304 4.591 -0.287 RESID 57 (C): CA 59.968 59.968 57.528 2.440 RESID 57 (C): CB 29.133 29.133 30.049 -0.916 RESID 57 (C): H 8.121 8.121 8.822 -0.701 RESID 58 (R): HA 3.998 3.998 3.848 0.150 RESID 58 (R): C 175.571 175.571 176.411 -0.840 RESID 58 (R): CA 58.250 58.250 58.719 -0.470 RESID 58 (R): CB 29.992 29.992 29.505 0.487 RESID 59 (N): N 114.999 114.999 116.389 -1.390 RESID 59 (N): HA 4.624 4.624 4.481 0.143 RESID 59 (N): C 175.929 175.929 176.208 -0.279 RESID 59 (N): CA 52.391 52.391 53.330 -0.939 RESID 59 (N): CB 37.672 37.672 38.404 -0.732 RESID 59 (N): H 6.928 6.928 6.972 -0.044 RESID 60 (G): N 107.329 107.329 106.284 1.045 RESID 60 (G): C 173.345 173.345 173.481 -0.136 RESID 60 (G): CA 45.277 45.277 45.132 0.145 RESID 60 (G): H 8.230 8.230 7.848 0.382 RESID 61 (M): N 118.228 118.228 119.107 -0.879 RESID 61 (M): HA 4.548 4.548 4.652 -0.104 RESID 61 (M): C 174.356 174.356 174.522 -0.166 RESID 61 (M): CA 54.209 54.209 52.950 1.258 RESID 61 (M): CB 35.036 35.036 35.625 -0.589 RESID 61 (M): H 7.399 7.399 7.431 -0.032 RESID 62 (E): N 121.898 121.898 124.129 -2.231 RESID 62 (E): HA 4.511 4.511 4.187 0.324 RESID 62 (E): CA 56.573 56.573 56.342 0.231 RESID 62 (E): CB 30.516 30.516 30.360 0.156 RESID 62 (E): H 8.736 8.736 8.803 -0.067 RESID 63 (G): N 116.874 116.874 115.428 1.446 RESID 63 (G): C 172.166 172.166 173.373 -1.207 RESID 63 (G): CA 44.281 44.281 44.514 -0.233 RESID 63 (G): H 9.780 9.780 8.689 1.091 RESID 64 (T): N 116.937 116.937 119.737 -2.800 RESID 64 (T): HA 5.059 5.059 4.867 0.192 RESID 64 (T): C 174.688 174.688 174.252 0.436 RESID 64 (T): CA 61.917 61.917 61.962 -0.045 RESID 64 (T): CB 70.939 70.939 71.340 -0.401 RESID 64 (T): H 8.816 8.816 8.878 -0.062 RESID 65 (L): N 129.791 129.791 130.573 -0.782 RESID 65 (L): HA 3.785 3.785 4.042 -0.257 RESID 65 (L): C 176.585 176.585 175.997 0.588 RESID 65 (L): CA 56.115 56.115 55.333 0.782 RESID 65 (L): CB 43.242 43.242 42.342 0.900 RESID 65 (L): H 8.185 8.185 8.530 -0.345 RESID 66 (I): N 127.678 127.678 122.912 4.766 RESID 66 (I): HA 4.128 4.128 4.609 -0.481 RESID 66 (I): C 175.698 175.698 174.634 1.064 RESID 66 (I): CA 60.945 60.945 58.619 2.326 RESID 66 (I): CB 38.591 38.591 41.430 -2.839 RESID 66 (I): H 8.712 8.712 8.271 0.441 RESID 67 (E): N 126.146 126.146 121.669 4.477 RESID 67 (E): HA 4.309 4.309 4.240 0.069 RESID 67 (E): C 176.557 176.557 175.989 0.568 RESID 67 (E): CA 56.551 56.551 56.516 0.035 RESID 67 (E): CB 31.051 31.051 28.169 2.882 RESID 67 (E): H 8.389 8.389 8.551 -0.162 RESID 68 (G): N 109.660 109.660 112.709 -3.049 RESID 68 (G): C 173.461 173.461 174.063 -0.602 RESID 68 (G): CA 45.184 45.184 45.731 -0.547 RESID 68 (G): H 8.336 8.336 8.586 -0.250 RESID 69 (D): N 120.238 120.238 118.328 1.910 RESID 69 (D): HA 4.626 4.626 4.662 -0.036 RESID 69 (D): C 175.943 175.943 174.720 1.223 RESID 69 (D): CA 54.172 54.172 53.571 0.601 RESID 69 (D): CB 41.340 41.340 42.849 -1.509 RESID 69 (D): H 8.230 8.230 7.736 0.494 RESID 70 (L): N 123.251 123.251 125.070 -1.819 RESID 70 (L): HA 4.617 4.617 4.805 -0.188 RESID 70 (L): CA 52.960 52.960 52.447 0.513 RESID 70 (L): CB 42.082 42.082 42.629 -0.547 RESID 70 (L): H 8.119 8.119 8.331 -0.212 RESID 71 (P): C 176.637 176.637 176.493 0.144 RESID 71 (P): CA 62.920 62.920 63.898 -0.978 RESID 71 (P): CB 32.045 32.045 32.687 -0.642 RESID 72 (E): N 121.854 121.854 119.681 2.173 RESID 72 (E): HA 4.536 4.536 4.572 -0.036 RESID 72 (E): CA 54.700 54.700 54.471 0.229 RESID 72 (E): CB 29.932 29.932 30.432 -0.500 RESID 72 (E): H 8.292 8.292 8.433 -0.141 RESID 73 (P): HA 4.432 4.432 4.339 0.093 RESID 73 (P): C 177.042 177.042 176.372 0.670 RESID 73 (P): CA 63.552 63.552 63.415 0.137 RESID 73 (P): CB 32.034 32.034 32.248 -0.214 RESID 74 (K): N 120.562 120.562 122.045 -1.483 RESID 74 (K): HA 4.284 4.284 4.415 -0.131 RESID 74 (K): C 176.581 176.581 175.721 0.860 RESID 74 (K): CA 56.258 56.258 55.606 0.652 RESID 74 (K): CB 32.876 32.876 33.053 -0.177 RESID 74 (K): H 8.336 8.336 8.707 -0.371 RESID 75 (K): N 122.512 122.512 121.976 0.536 RESID 75 (K): HA 4.358 4.358 4.203 0.155 RESID 75 (K): CA 56.163 56.163 57.108 -0.945 RESID 75 (K): CB 33.111 33.111 31.316 1.795 RESID 75 (K): H 8.208 8.208 7.936 0.272 RESID 76 (V): N 121.638 121.638 114.535 7.103 RESID 76 (V): HA 4.116 4.116 3.750 0.366 RESID 76 (V): C 175.802 175.802 175.147 0.655 RESID 76 (V): CA 62.002 62.002 63.293 -1.291 RESID 76 (V): CB 33.053 33.053 29.920 3.133 RESID 76 (V): H 8.076 8.076 8.350 -0.274 RESID 77 (K): N 127.091 127.091 121.506 5.585 RESID 77 (K): HA 4.639 4.639 4.754 -0.115 RESID 77 (K): CA 53.971 53.971 53.115 0.856 RESID 77 (K): CB 32.666 32.666 33.825 -1.159 RESID 77 (K): H 8.383 8.383 7.722 0.661 RESID 79 (P): C 176.060 176.060 176.775 -0.715 RESID 79 (P): CA 63.267 63.267 64.101 -0.834 RESID 79 (P): CB 31.907 31.907 32.160 -0.253 N HA C CA CB H RESID 3 (A): -1.342 0.229 ----- -1.773 0.698 -0.520 RESID 4 (D): 2.675 0.113 0.270 0.575 0.624 -0.431 RESID 5 (R): 4.307 0.427 1.223 -0.736 0.914 0.248 RESID 6 (V): 1.243 -0.172 -0.050 1.343 -0.282 -0.235 RESID 7 (L): -0.907 -0.136 0.684 0.348 0.189 -0.168 RESID 8 (R): -4.822 -0.697 2.753 0.970 -0.909 -0.016 RESID 9 (G): -5.501 ----- 2.330 -0.360 ----- -0.341 RESID 10 (S): 0.949 -0.330 0.341 1.337 -1.226 0.010 RESID 11 (R): 2.278 -0.117 0.366 0.054 0.135 -0.242 RESID 12 (L): 1.575 0.258 -1.200 -0.036 0.261 0.796 RESID 13 (G): -0.523 ----- 0.148 -0.006 ----- -0.431 RESID 14 (A): 2.359 -0.317 1.845 1.118 -1.885 0.734 RESID 15 (V): 2.925 0.132 0.409 0.479 0.894 -0.152 RESID 16 (S): 1.548 0.362 1.215 -1.800 0.428 1.145 RESID 17 (Y): 0.597 -0.020 ----- ----- ----- -0.169 RESID 18 (E): 0.712 0.032 0.303 -2.004 0.534 -0.500 RESID 19 (T): 4.498 -0.327 2.041 1.369 -1.321 0.492 RESID 20 (D): 2.276 -0.122 1.129 1.258 -2.525 -0.051 RESID 21 (R): -2.006 -0.283 0.853 0.020 -0.741 -0.270 RESID 22 (N): 1.265 -0.184 ----- 0.034 -1.638 -0.455 RESID 24 (D): -2.903 -0.196 0.586 1.217 -1.998 0.076 RESID 25 (L): 0.038 -0.391 0.975 0.350 -1.127 -0.335 RESID 26 (A): 0.377 -0.146 ----- 0.082 -1.220 0.023 RESID 27 (P): ----- -0.002 0.945 -0.076 0.107 ----- RESID 28 (R): -0.372 -0.474 0.932 1.053 -1.823 0.252 RESID 29 (Q): 0.233 -0.038 -0.429 -0.291 -0.037 -0.288 RESID 30 (I): -3.633 0.248 -0.534 -0.866 1.998 -0.312 RESID 31 (A): 1.068 -0.034 -0.969 -0.090 1.711 0.184 RESID 32 (R): 0.698 -0.051 -1.596 -0.203 -0.170 0.134 RESID 33 (Y): 0.445 -0.218 ----- ----- ----- -0.554 RESID 34 (R): -2.998 0.642 ----- -0.684 0.967 -0.211 RESID 35 (T): 0.227 0.476 ----- 0.830 0.448 0.581 RESID 36 (D): 0.689 -0.085 -0.481 1.373 0.115 0.630 RESID 37 (N): -2.499 -0.038 -0.012 -0.242 -1.006 0.077 RESID 38 (G): 0.117 ----- 0.179 -0.167 ----- 0.601 RESID 39 (E): -1.190 -0.053 -1.648 1.379 1.217 -0.784 RESID 40 (E): -6.013 0.334 0.621 -1.191 1.651 -0.601 RESID 41 (F): -2.606 -0.127 ----- ----- ----- 0.101 RESID 42 (E): 1.525 -0.075 0.373 -0.453 0.380 -0.100 RESID 43 (V): 3.044 0.075 ----- 0.304 2.694 0.121 RESID 44 (P): ----- 0.454 0.616 -0.883 0.770 ----- RESID 45 (F): -5.343 0.062 ----- ----- ----- -0.073 RESID 46 (A): -3.159 0.010 -0.063 1.104 -0.484 0.364 RESID 47 (D): -1.003 -0.047 -1.168 -0.105 -0.019 0.078 RESID 48 (D): -2.619 -0.042 0.097 -1.381 -1.174 -0.240 RESID 49 (A): 1.374 -0.281 2.209 0.609 -1.057 -0.195 RESID 50 (E): 1.904 -0.137 0.388 1.100 -1.970 -0.137 RESID 51 (I): 2.859 0.285 ----- -0.579 1.731 -0.021 RESID 52 (P): ----- 0.148 -0.641 -0.287 0.152 ----- RESID 53 (G): -0.524 ----- 0.070 -0.351 ----- -0.005 RESID 54 (T): 1.013 0.587 -0.364 -1.436 1.049 0.009 RESID 55 (W): -1.510 -0.343 0.705 -0.601 -0.867 -0.823 RESID 56 (L): 5.724 0.077 -0.941 -0.823 -2.020 -0.417 RESID 57 (C): 2.568 -0.287 ----- 2.440 -0.916 -0.701 RESID 58 (R): ----- 0.150 -0.840 -0.470 0.487 ----- RESID 59 (N): -1.390 0.143 -0.279 -0.939 -0.732 -0.044 RESID 60 (G): 1.045 ----- -0.136 0.145 ----- 0.382 RESID 61 (M): -0.879 -0.104 -0.166 1.258 -0.589 -0.032 RESID 62 (E): -2.231 0.324 ----- 0.231 0.156 -0.067 RESID 63 (G): 1.446 ----- -1.207 -0.233 ----- 1.091 RESID 64 (T): -2.800 0.192 0.436 -0.045 -0.401 -0.062 RESID 65 (L): -0.782 -0.257 0.588 0.782 0.900 -0.345 RESID 66 (I): 4.766 -0.481 1.064 2.326 -2.839 0.441 RESID 67 (E): 4.477 0.069 0.568 0.035 2.882 -0.162 RESID 68 (G): -3.049 ----- -0.602 -0.547 ----- -0.250 RESID 69 (D): 1.910 -0.036 1.223 0.601 -1.509 0.494 RESID 70 (L): -1.819 -0.188 ----- 0.513 -0.547 -0.212 RESID 71 (P): ----- ----- 0.144 -0.978 -0.642 ----- RESID 72 (E): 2.173 -0.036 ----- 0.229 -0.500 -0.141 RESID 73 (P): ----- 0.093 0.670 0.137 -0.214 ----- RESID 74 (K): -1.483 -0.131 0.860 0.652 -0.177 -0.371 RESID 75 (K): 0.536 0.155 ----- -0.945 1.795 0.272 RESID 76 (V): 7.103 0.366 0.655 -1.291 3.133 -0.274 RESID 77 (K): 5.585 -0.115 ----- 0.856 -1.159 0.661 RESID 79 (P): ----- ----- -0.715 -0.834 -0.253 ----- DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 68 Average Difference: -0.239 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 66 Average Difference: 0.010 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 59 Average Difference: -0.304 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 72 Average Difference: -0.073 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 64 Average Difference: 0.109 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 68 Average Difference: 0.026 +/- 0.414 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.963 1.377 RESID 2 (M): CA 56.327 56.327 57.148 -0.821 RESID 3 (A): N 124.076 124.076 116.678 7.398 RESID 3 (A): HA 4.281 4.281 4.321 -0.040 RESID 3 (A): CA 53.025 53.025 51.068 1.957 RESID 3 (A): CB 19.086 19.086 20.598 -1.512 RESID 3 (A): H 8.326 8.326 7.346 0.980 RESID 4 (D): N 118.673 118.673 119.983 -1.310 RESID 4 (D): HA 4.549 4.549 4.496 0.053 RESID 4 (D): C 176.499 176.499 177.032 -0.533 RESID 4 (D): CA 54.797 54.797 54.444 0.353 RESID 4 (D): CB 41.188 41.188 41.770 -0.582 RESID 4 (D): H 8.049 8.049 8.326 -0.277 RESID 5 (R): N 120.383 120.383 123.529 -3.146 RESID 5 (R): HA 4.308 4.308 4.541 -0.233 RESID 5 (R): C 176.469 176.469 175.369 1.100 RESID 5 (R): CA 56.584 56.584 55.074 1.510 RESID 5 (R): CB 30.752 30.752 30.216 0.536 RESID 5 (R): H 8.058 8.058 8.700 -0.642 RESID 6 (V): N 120.669 120.669 117.912 2.757 RESID 6 (V): HA 4.059 4.059 3.747 0.312 RESID 6 (V): C 176.285 176.285 175.529 0.756 RESID 6 (V): CA 62.747 62.747 62.723 0.024 RESID 6 (V): CB 32.600 32.600 29.711 2.889 RESID 6 (V): H 8.020 8.020 8.531 -0.511 RESID 7 (L): N 125.547 125.547 116.630 8.917 RESID 7 (L): HA 4.362 4.362 3.876 0.486 RESID 7 (L): C 177.360 177.360 176.172 1.188 RESID 7 (L): CA 55.196 55.196 55.261 -0.065 RESID 7 (L): CB 42.304 42.304 39.822 2.482 RESID 7 (L): H 8.235 8.235 8.966 -0.731 RESID 8 (R): N 121.734 121.734 121.453 0.281 RESID 8 (R): HA 4.345 4.345 4.174 0.171 RESID 8 (R): C 177.802 177.802 176.421 1.381 RESID 8 (R): CA 56.374 56.374 57.378 -1.004 RESID 8 (R): CB 30.841 30.841 30.588 0.253 RESID 8 (R): H 8.280 8.280 8.491 -0.211 RESID 9 (G): N 109.647 109.647 111.331 -1.684 RESID 9 (G): C 174.225 174.225 173.731 0.494 RESID 9 (G): CA 45.347 45.347 45.158 0.189 RESID 9 (G): H 8.354 8.354 8.017 0.337 RESID 10 (S): N 115.620 115.620 114.738 0.882 RESID 10 (S): HA 4.475 4.475 4.314 0.161 RESID 10 (S): C 174.691 174.691 174.996 -0.305 RESID 10 (S): CA 58.446 58.446 58.329 0.117 RESID 10 (S): CB 64.049 64.049 63.509 0.540 RESID 10 (S): H 8.185 8.185 8.537 -0.352 RESID 11 (R): N 122.715 122.715 123.307 -0.592 RESID 11 (R): HA 4.383 4.383 4.265 0.118 RESID 11 (R): C 176.278 176.278 174.417 1.861 RESID 11 (R): CA 56.181 56.181 56.529 -0.348 RESID 11 (R): CB 30.590 30.590 30.612 -0.022 RESID 11 (R): H 8.386 8.386 7.895 0.491 RESID 12 (L): N 122.775 122.775 123.249 -0.474 RESID 12 (L): HA 4.371 4.371 4.475 -0.104 RESID 12 (L): C 176.823 176.823 177.737 -0.914 RESID 12 (L): CA 55.429 55.429 54.559 0.870 RESID 12 (L): CB 42.347 42.347 45.161 -2.814 RESID 12 (L): H 8.217 8.217 8.125 0.092 RESID 13 (G): N 109.772 109.772 107.508 2.264 RESID 13 (G): C 173.740 173.740 174.020 -0.280 RESID 13 (G): CA 45.250 45.250 46.067 -0.817 RESID 13 (G): H 8.338 8.338 8.851 -0.513 RESID 14 (A): N 123.692 123.692 122.388 1.304 RESID 14 (A): HA 4.376 4.376 4.625 -0.249 RESID 14 (A): C 177.684 177.684 176.200 1.484 RESID 14 (A): CA 52.454 52.454 51.183 1.271 RESID 14 (A): CB 19.439 19.439 20.951 -1.512 RESID 14 (A): H 8.047 8.047 7.780 0.267 RESID 15 (V): N 118.835 118.835 118.319 0.516 RESID 15 (V): HA 4.138 4.138 4.319 -0.181 RESID 15 (V): C 175.925 175.925 175.509 0.416 RESID 15 (V): CA 62.021 62.021 63.183 -1.162 RESID 15 (V): CB 33.019 33.019 32.722 0.297 RESID 15 (V): H 8.042 8.042 8.432 -0.390 RESID 16 (S): N 118.794 118.794 121.261 -2.467 RESID 16 (S): HA 4.475 4.475 4.436 0.039 RESID 16 (S): C 174.069 174.069 174.035 0.034 RESID 16 (S): CA 57.828 57.828 58.266 -0.438 RESID 16 (S): CB 64.013 64.013 63.276 0.737 RESID 16 (S): H 8.219 8.219 8.610 -0.391 RESID 17 (Y): N 122.260 122.260 119.850 2.410 RESID 17 (Y): HA 4.652 4.652 4.134 0.518 RESID 17 (Y): H 8.199 8.199 7.694 0.505 RESID 18 (E): N 121.782 121.782 121.185 0.597 RESID 18 (E): HA 4.327 4.327 4.276 0.051 RESID 18 (E): C 176.661 176.661 175.891 0.770 RESID 18 (E): CA 56.717 56.717 56.528 0.189 RESID 18 (E): CB 30.423 30.423 28.711 1.712 RESID 18 (E): H 8.383 8.383 8.960 -0.577 RESID 19 (T): N 114.132 114.132 113.173 0.959 RESID 19 (T): HA 4.325 4.325 4.151 0.174 RESID 19 (T): C 174.397 174.397 173.512 0.885 RESID 19 (T): CA 62.085 62.085 62.132 -0.047 RESID 19 (T): CB 69.671 69.671 70.013 -0.342 RESID 19 (T): H 8.079 8.079 7.344 0.735 RESID 20 (D): N 122.401 122.401 122.542 -0.141 RESID 20 (D): HA 4.628 4.628 4.759 -0.131 RESID 20 (D): C 176.376 176.376 175.821 0.555 RESID 20 (D): CA 54.433 54.433 52.962 1.471 RESID 20 (D): CB 41.196 41.196 44.047 -2.851 RESID 20 (D): H 8.321 8.321 8.563 -0.242 RESID 21 (R): N 121.010 121.010 123.712 -2.702 RESID 21 (R): HA 4.299 4.299 4.227 0.072 RESID 21 (R): C 176.202 176.202 176.583 -0.381 RESID 21 (R): CA 56.330 56.330 57.011 -0.681 RESID 21 (R): CB 30.620 30.620 30.771 -0.151 RESID 21 (R): H 8.189 8.189 8.526 -0.337 RESID 22 (N): N 118.684 118.684 115.776 2.908 RESID 22 (N): HA 4.665 4.665 4.716 -0.051 RESID 22 (N): CA 53.427 53.427 53.586 -0.159 RESID 22 (N): CB 38.740 38.740 40.573 -1.833 RESID 22 (N): H 8.373 8.373 8.596 -0.223 RESID 24 (D): N 120.787 120.787 120.214 0.573 RESID 24 (D): HA 4.579 4.579 4.971 -0.392 RESID 24 (D): C 176.115 176.115 175.972 0.143 RESID 24 (D): CA 54.648 54.648 53.557 1.091 RESID 24 (D): CB 41.104 41.104 43.280 -2.176 RESID 24 (D): H 8.309 8.309 8.412 -0.103 RESID 25 (L): N 121.597 121.597 121.218 0.379 RESID 25 (L): HA 4.347 4.347 4.797 -0.450 RESID 25 (L): C 176.751 176.751 175.785 0.966 RESID 25 (L): CA 54.849 54.849 54.642 0.207 RESID 25 (L): CB 42.389 42.389 43.663 -1.274 RESID 25 (L): H 8.070 8.070 8.431 -0.361 RESID 26 (A): N 125.667 125.667 124.363 1.304 RESID 26 (A): HA 4.580 4.580 4.775 -0.195 RESID 26 (A): CA 50.520 50.520 50.665 -0.145 RESID 26 (A): CB 18.271 18.271 19.104 -0.833 RESID 26 (A): H 8.084 8.084 8.175 -0.091 RESID 27 (P): HA 4.445 4.445 4.592 -0.147 RESID 27 (P): C 176.611 176.611 175.695 0.916 RESID 27 (P): CA 63.123 63.123 62.814 0.309 RESID 27 (P): CB 32.032 32.032 32.315 -0.283 RESID 28 (R): N 120.415 120.415 120.013 0.402 RESID 28 (R): HA 4.590 4.590 5.014 -0.424 RESID 28 (R): C 176.078 176.078 175.511 0.567 RESID 28 (R): CA 55.478 55.478 54.744 0.734 RESID 28 (R): CB 32.064 32.064 33.658 -1.594 RESID 28 (R): H 8.304 8.304 8.074 0.230 RESID 29 (Q): N 119.910 119.910 119.734 0.176 RESID 29 (Q): HA 4.607 4.607 4.648 -0.041 RESID 29 (Q): C 174.364 174.364 174.809 -0.445 RESID 29 (Q): CA 54.864 54.864 55.149 -0.285 RESID 29 (Q): CB 31.310 31.310 31.349 -0.039 RESID 29 (Q): H 8.740 8.740 9.036 -0.296 RESID 30 (I): N 122.866 122.866 125.719 -2.853 RESID 30 (I): HA 4.607 4.607 4.396 0.211 RESID 30 (I): C 175.085 175.085 176.222 -1.137 RESID 30 (I): CA 59.582 59.582 60.929 -1.347 RESID 30 (I): CB 38.900 38.900 36.907 1.993 RESID 30 (I): H 8.423 8.423 8.686 -0.263 RESID 31 (A): N 131.578 131.578 131.779 -0.201 RESID 31 (A): HA 4.580 4.580 4.643 -0.063 RESID 31 (A): C 174.794 174.794 175.580 -0.786 RESID 31 (A): CA 50.483 50.483 50.750 -0.267 RESID 31 (A): CB 23.290 23.290 21.801 1.489 RESID 31 (A): H 8.805 8.805 8.837 -0.032 RESID 32 (R): N 120.518 120.518 119.075 1.443 RESID 32 (R): HA 5.457 5.457 5.559 -0.102 RESID 32 (R): C 173.912 173.912 175.475 -1.563 RESID 32 (R): CA 54.364 54.364 54.609 -0.246 RESID 32 (R): CB 33.477 33.477 33.984 -0.507 RESID 32 (R): H 8.285 8.285 8.511 -0.226 RESID 33 (Y): N 120.036 120.036 119.238 0.798 RESID 33 (Y): HA 5.015 5.015 5.222 -0.207 RESID 33 (Y): H 8.908 8.908 9.452 -0.544 RESID 34 (R): N 121.138 121.138 123.726 -2.588 RESID 34 (R): HA 5.830 5.830 5.207 0.623 RESID 34 (R): CA 54.008 54.008 54.563 -0.555 RESID 34 (R): CB 34.196 34.196 33.388 0.808 RESID 34 (R): H 8.932 8.932 9.181 -0.249 RESID 35 (T): N 119.525 119.525 118.680 0.845 RESID 35 (T): HA 5.060 5.060 4.803 0.257 RESID 35 (T): CA 61.364 61.364 60.359 1.005 RESID 35 (T): CB 70.537 70.537 70.295 0.242 RESID 35 (T): H 9.579 9.579 8.908 0.671 RESID 36 (D): N 120.847 120.847 119.745 1.102 RESID 36 (D): HA 4.492 4.492 4.576 -0.084 RESID 36 (D): C 176.203 176.203 176.810 -0.607 RESID 36 (D): CA 57.693 57.693 56.268 1.425 RESID 36 (D): CB 40.824 40.824 40.614 0.210 RESID 36 (D): H 9.591 9.591 8.962 0.629 RESID 37 (N): N 114.763 114.763 115.824 -1.061 RESID 37 (N): HA 4.717 4.717 4.808 -0.091 RESID 37 (N): C 176.169 176.169 176.140 0.029 RESID 37 (N): CA 52.621 52.621 52.719 -0.098 RESID 37 (N): CB 37.567 37.567 38.746 -1.179 RESID 37 (N): H 7.840 7.840 7.708 0.132 RESID 38 (G): N 108.761 108.761 108.763 -0.002 RESID 38 (G): C 174.400 174.400 174.387 0.013 RESID 38 (G): CA 45.100 45.100 45.409 -0.309 RESID 38 (G): H 8.529 8.529 7.921 0.608 RESID 39 (E): N 120.688 120.688 121.668 -0.980 RESID 39 (E): HA 4.123 4.123 4.172 -0.049 RESID 39 (E): C 174.240 174.240 175.922 -1.682 RESID 39 (E): CA 57.736 57.736 56.329 1.407 RESID 39 (E): CB 31.146 31.146 29.936 1.210 RESID 39 (E): H 7.169 7.169 7.979 -0.810 RESID 40 (E): N 118.428 118.428 124.353 -5.925 RESID 40 (E): HA 5.611 5.611 5.233 0.378 RESID 40 (E): C 175.971 175.971 175.618 0.353 RESID 40 (E): CA 54.260 54.260 55.432 -1.172 RESID 40 (E): CB 33.358 33.358 31.689 1.669 RESID 40 (E): H 7.904 7.904 8.496 -0.592 RESID 41 (F): N 119.780 119.780 123.672 -3.892 RESID 41 (F): HA 4.748 4.748 4.911 -0.163 RESID 41 (F): H 9.195 9.195 9.166 0.029 RESID 42 (E): N 121.875 121.875 120.209 1.666 RESID 42 (E): HA 5.099 5.099 5.180 -0.081 RESID 42 (E): C 176.519 176.519 176.195 0.324 RESID 42 (E): CA 55.311 55.311 55.765 -0.454 RESID 42 (E): CB 31.526 31.526 31.184 0.342 RESID 42 (E): H 8.750 8.750 8.853 -0.103 RESID 43 (V): N 127.451 127.451 124.473 2.978 RESID 43 (V): HA 4.471 4.471 4.417 0.054 RESID 43 (V): CA 59.164 59.164 58.912 0.252 RESID 43 (V): CB 36.059 36.059 33.438 2.621 RESID 43 (V): H 9.404 9.404 9.163 0.241 RESID 44 (P): HA 5.188 5.188 4.747 0.441 RESID 44 (P): C 176.234 176.234 175.648 0.586 RESID 44 (P): CA 61.310 61.310 62.267 -0.957 RESID 44 (P): CB 32.386 32.386 31.683 0.703 RESID 45 (F): N 119.984 119.984 125.218 -5.234 RESID 45 (F): HA 4.597 4.597 4.546 0.051 RESID 45 (F): H 8.904 8.904 8.998 -0.094 RESID 46 (A): N 123.127 123.127 126.207 -3.080 RESID 46 (A): HA 4.457 4.457 4.459 -0.002 RESID 46 (A): C 178.306 178.306 178.368 -0.062 RESID 46 (A): CA 52.310 52.310 51.186 1.124 RESID 46 (A): CB 19.768 19.768 20.285 -0.517 RESID 46 (A): H 8.698 8.698 8.320 0.378 RESID 47 (D): N 119.553 119.553 120.547 -0.994 RESID 47 (D): HA 4.317 4.317 4.374 -0.057 RESID 47 (D): C 175.925 175.925 177.107 -1.182 RESID 47 (D): CA 56.533 56.533 56.652 -0.119 RESID 47 (D): CB 40.999 40.999 41.023 -0.024 RESID 47 (D): H 8.581 8.581 8.532 0.049 RESID 48 (D): N 115.591 115.591 118.233 -2.642 RESID 48 (D): HA 4.559 4.559 4.606 -0.047 RESID 48 (D): C 175.786 175.786 175.718 0.068 RESID 48 (D): CA 53.108 53.108 54.507 -1.399 RESID 48 (D): CB 40.032 40.032 41.220 -1.188 RESID 48 (D): H 8.267 8.267 8.520 -0.253 RESID 49 (A): N 122.557 122.557 121.198 1.359 RESID 49 (A): HA 4.372 4.372 4.662 -0.290 RESID 49 (A): C 177.382 177.382 175.227 2.155 RESID 49 (A): CA 52.025 52.025 51.443 0.582 RESID 49 (A): CB 20.826 20.826 21.865 -1.039 RESID 49 (A): H 7.406 7.406 7.597 -0.191 RESID 50 (E): N 120.785 120.785 118.793 1.992 RESID 50 (E): HA 4.223 4.223 4.381 -0.158 RESID 50 (E): C 175.524 175.524 175.145 0.379 RESID 50 (E): CA 55.425 55.425 54.363 1.062 RESID 50 (E): CB 30.153 30.153 32.150 -1.997 RESID 50 (E): H 8.220 8.220 8.372 -0.152 RESID 51 (I): N 127.057 127.057 124.121 2.936 RESID 51 (I): HA 3.512 3.512 3.257 0.255 RESID 51 (I): CA 57.945 57.945 58.248 -0.303 RESID 51 (I): CB 37.480 37.480 35.625 1.855 RESID 51 (I): H 8.182 8.182 8.214 -0.032 RESID 52 (P): HA 4.714 4.714 4.584 0.130 RESID 52 (P): C 177.921 177.921 177.283 0.638 RESID 52 (P): CA 62.258 62.258 62.564 -0.306 RESID 52 (P): CB 32.985 32.985 32.717 0.269 RESID 53 (G): N 107.334 107.334 106.816 0.518 RESID 53 (G): C 174.372 174.372 174.185 0.187 RESID 53 (G): CA 46.713 46.713 46.793 -0.080 RESID 53 (G): H 8.894 8.894 8.765 0.129 RESID 54 (T): N 110.577 110.577 108.440 2.137 RESID 54 (T): HA 5.668 5.668 5.070 0.598 RESID 54 (T): C 172.778 172.778 172.848 -0.070 RESID 54 (T): CA 59.297 59.297 60.581 -1.284 RESID 54 (T): CB 72.778 72.778 71.874 0.904 RESID 54 (T): H 7.669 7.669 7.628 0.041 RESID 55 (W): N 120.997 120.997 122.739 -1.742 RESID 55 (W): HA 4.450 4.450 4.748 -0.298 RESID 55 (W): C 174.283 174.283 173.352 0.931 RESID 55 (W): CA 56.208 56.208 56.780 -0.572 RESID 55 (W): CB 31.498 31.498 31.994 -0.496 RESID 55 (W): H 8.175 8.175 9.209 -1.034 RESID 56 (L): N 130.472 130.472 124.805 5.667 RESID 56 (L): HA 4.187 4.187 4.121 0.066 RESID 56 (L): C 175.164 175.164 176.106 -0.942 RESID 56 (L): CA 54.689 54.689 55.506 -0.817 RESID 56 (L): CB 39.940 39.940 41.974 -2.034 RESID 56 (L): H 7.372 7.372 7.795 -0.423 RESID 57 (C): N 125.569 125.569 122.967 2.602 RESID 57 (C): HA 4.304 4.304 4.593 -0.289 RESID 57 (C): CA 59.968 59.968 57.529 2.439 RESID 57 (C): CB 29.133 29.133 30.040 -0.906 RESID 57 (C): H 8.121 8.121 8.846 -0.725 RESID 58 (R): HA 3.998 3.998 3.845 0.153 RESID 58 (R): C 175.571 175.571 176.437 -0.866 RESID 58 (R): CA 58.250 58.250 58.742 -0.492 RESID 58 (R): CB 29.992 29.992 29.500 0.492 RESID 59 (N): N 114.999 114.999 116.399 -1.400 RESID 59 (N): HA 4.624 4.624 4.482 0.142 RESID 59 (N): C 175.929 175.929 176.209 -0.280 RESID 59 (N): CA 52.391 52.391 53.341 -0.950 RESID 59 (N): CB 37.672 37.672 38.416 -0.744 RESID 59 (N): H 6.928 6.928 6.994 -0.066 RESID 60 (G): N 107.329 107.329 106.284 1.045 RESID 60 (G): C 173.345 173.345 173.463 -0.118 RESID 60 (G): CA 45.277 45.277 45.120 0.157 RESID 60 (G): H 8.230 8.230 7.849 0.381 RESID 61 (M): N 118.228 118.228 119.233 -1.005 RESID 61 (M): HA 4.548 4.548 4.703 -0.155 RESID 61 (M): C 174.356 174.356 174.643 -0.287 RESID 61 (M): CA 54.209 54.209 53.001 1.208 RESID 61 (M): CB 35.036 35.036 35.356 -0.320 RESID 61 (M): H 7.399 7.399 7.501 -0.102 RESID 62 (E): N 121.898 121.898 123.733 -1.835 RESID 62 (E): HA 4.511 4.511 4.205 0.306 RESID 62 (E): CA 56.573 56.573 56.664 -0.091 RESID 62 (E): CB 30.516 30.516 29.790 0.727 RESID 62 (E): H 8.736 8.736 8.791 -0.055 RESID 63 (G): N 116.874 116.874 114.404 2.470 RESID 63 (G): C 172.166 172.166 173.547 -1.381 RESID 63 (G): CA 44.281 44.281 44.479 -0.198 RESID 63 (G): H 9.780 9.780 8.691 1.089 RESID 64 (T): N 116.937 116.937 119.584 -2.647 RESID 64 (T): HA 5.059 5.059 4.822 0.237 RESID 64 (T): C 174.688 174.688 174.185 0.503 RESID 64 (T): CA 61.917 61.917 62.142 -0.225 RESID 64 (T): CB 70.939 70.939 71.417 -0.478 RESID 64 (T): H 8.816 8.816 8.868 -0.052 RESID 65 (L): N 129.791 129.791 131.193 -1.402 RESID 65 (L): HA 3.785 3.785 4.067 -0.282 RESID 65 (L): C 176.585 176.585 175.923 0.662 RESID 65 (L): CA 56.115 56.115 55.440 0.676 RESID 65 (L): CB 43.242 43.242 42.100 1.142 RESID 65 (L): H 8.185 8.185 8.528 -0.343 RESID 66 (I): N 127.678 127.678 123.336 4.342 RESID 66 (I): HA 4.128 4.128 4.541 -0.413 RESID 66 (I): C 175.698 175.698 174.584 1.114 RESID 66 (I): CA 60.945 60.945 58.749 2.196 RESID 66 (I): CB 38.591 38.591 41.274 -2.683 RESID 66 (I): H 8.712 8.712 8.223 0.489 RESID 67 (E): N 126.146 126.146 123.405 2.741 RESID 67 (E): HA 4.309 4.309 4.432 -0.123 RESID 67 (E): C 176.557 176.557 176.147 0.410 RESID 67 (E): CA 56.551 56.551 56.210 0.341 RESID 67 (E): CB 31.051 31.051 29.288 1.763 RESID 67 (E): H 8.389 8.389 8.636 -0.247 RESID 68 (G): N 109.660 109.660 112.630 -2.970 RESID 68 (G): C 173.461 173.461 173.865 -0.404 RESID 68 (G): CA 45.184 45.184 45.593 -0.409 RESID 68 (G): H 8.336 8.336 8.799 -0.463 RESID 69 (D): N 120.238 120.238 118.844 1.394 RESID 69 (D): HA 4.626 4.626 4.712 -0.086 RESID 69 (D): C 175.943 175.943 174.931 1.012 RESID 69 (D): CA 54.172 54.172 53.602 0.570 RESID 69 (D): CB 41.340 41.340 43.923 -2.583 RESID 69 (D): H 8.230 8.230 7.757 0.473 RESID 70 (L): N 123.251 123.251 122.027 1.224 RESID 70 (L): HA 4.617 4.617 4.521 0.096 RESID 70 (L): CA 52.960 52.960 53.582 -0.622 RESID 70 (L): CB 42.082 42.082 42.138 -0.056 RESID 70 (L): H 8.119 8.119 8.335 -0.216 RESID 71 (P): C 176.637 176.637 176.041 0.596 RESID 71 (P): CA 62.920 62.920 62.408 0.512 RESID 71 (P): CB 32.045 32.045 30.550 1.495 RESID 72 (E): N 121.854 121.854 119.742 2.112 RESID 72 (E): HA 4.536 4.536 4.058 0.478 RESID 72 (E): CA 54.700 54.700 56.284 -1.584 RESID 72 (E): CB 29.932 29.932 28.211 1.721 RESID 72 (E): H 8.292 8.292 7.989 0.303 RESID 73 (P): HA 4.432 4.432 4.290 0.142 RESID 73 (P): C 177.042 177.042 176.772 0.270 RESID 73 (P): CA 63.552 63.552 63.698 -0.146 RESID 73 (P): CB 32.034 32.034 32.347 -0.313 RESID 74 (K): N 120.562 120.562 122.427 -1.865 RESID 74 (K): HA 4.284 4.284 4.332 -0.048 RESID 74 (K): C 176.581 176.581 175.790 0.791 RESID 74 (K): CA 56.258 56.258 55.878 0.380 RESID 74 (K): CB 32.876 32.876 32.733 0.143 RESID 74 (K): H 8.336 8.336 8.252 0.084 RESID 75 (K): N 122.512 122.512 121.069 1.443 RESID 75 (K): HA 4.358 4.358 4.099 0.259 RESID 75 (K): CA 56.163 56.163 56.417 -0.255 RESID 75 (K): CB 33.111 33.111 31.389 1.722 RESID 75 (K): H 8.208 8.208 8.217 -0.009 RESID 76 (V): N 121.638 121.638 116.490 5.148 RESID 76 (V): HA 4.116 4.116 4.117 -0.001 RESID 76 (V): C 175.802 175.802 175.941 -0.139 RESID 76 (V): CA 62.002 62.002 61.998 0.004 RESID 76 (V): CB 33.053 33.053 32.345 0.708 RESID 76 (V): H 8.076 8.076 7.711 0.365 RESID 77 (K): N 127.091 127.091 124.834 2.257 RESID 77 (K): HA 4.639 4.639 4.411 0.228 RESID 77 (K): CA 53.971 53.971 55.384 -1.413 RESID 77 (K): CB 32.666 32.666 32.008 0.658 RESID 77 (K): H 8.383 8.383 8.434 -0.051 RESID 79 (P): C 176.060 176.060 176.122 -0.062 RESID 79 (P): CA 63.267 63.267 62.923 0.344 RESID 79 (P): CB 31.907 31.907 32.735 -0.828 N HA C CA CB H RESID 3 (A): 7.398 -0.040 ----- 1.957 -1.512 0.980 RESID 4 (D): -1.310 0.053 -0.533 0.353 -0.582 -0.277 RESID 5 (R): -3.146 -0.233 1.100 1.510 0.536 -0.642 RESID 6 (V): 2.757 0.312 0.756 0.024 2.889 -0.511 RESID 7 (L): 8.917 0.486 1.188 -0.065 2.482 -0.731 RESID 8 (R): 0.281 0.171 1.381 -1.004 0.253 -0.211 RESID 9 (G): -1.684 ----- 0.494 0.189 ----- 0.337 RESID 10 (S): 0.882 0.161 -0.305 0.117 0.540 -0.352 RESID 11 (R): -0.592 0.118 1.861 -0.348 -0.022 0.491 RESID 12 (L): -0.474 -0.104 -0.914 0.870 -2.814 0.092 RESID 13 (G): 2.264 ----- -0.280 -0.817 ----- -0.513 RESID 14 (A): 1.304 -0.249 1.484 1.271 -1.512 0.267 RESID 15 (V): 0.516 -0.181 0.416 -1.162 0.297 -0.390 RESID 16 (S): -2.467 0.039 0.034 -0.438 0.737 -0.391 RESID 17 (Y): 2.410 0.518 ----- ----- ----- 0.505 RESID 18 (E): 0.597 0.051 0.770 0.189 1.712 -0.577 RESID 19 (T): 0.959 0.174 0.885 -0.047 -0.342 0.735 RESID 20 (D): -0.141 -0.131 0.555 1.471 -2.851 -0.242 RESID 21 (R): -2.702 0.072 -0.381 -0.681 -0.151 -0.337 RESID 22 (N): 2.908 -0.051 ----- -0.159 -1.833 -0.223 RESID 24 (D): 0.573 -0.392 0.143 1.091 -2.176 -0.103 RESID 25 (L): 0.379 -0.450 0.966 0.207 -1.274 -0.361 RESID 26 (A): 1.304 -0.195 ----- -0.145 -0.833 -0.091 RESID 27 (P): ----- -0.147 0.916 0.309 -0.283 ----- RESID 28 (R): 0.402 -0.424 0.567 0.734 -1.594 0.230 RESID 29 (Q): 0.176 -0.041 -0.445 -0.285 -0.039 -0.296 RESID 30 (I): -2.853 0.211 -1.137 -1.347 1.993 -0.263 RESID 31 (A): -0.201 -0.063 -0.786 -0.267 1.489 -0.032 RESID 32 (R): 1.443 -0.102 -1.563 -0.246 -0.507 -0.226 RESID 33 (Y): 0.798 -0.207 ----- ----- ----- -0.544 RESID 34 (R): -2.588 0.623 ----- -0.555 0.808 -0.249 RESID 35 (T): 0.845 0.257 ----- 1.005 0.242 0.671 RESID 36 (D): 1.102 -0.084 -0.607 1.425 0.210 0.629 RESID 37 (N): -1.061 -0.091 0.029 -0.098 -1.179 0.132 RESID 38 (G): -0.002 ----- 0.013 -0.309 ----- 0.608 RESID 39 (E): -0.980 -0.049 -1.682 1.407 1.210 -0.810 RESID 40 (E): -5.925 0.378 0.353 -1.172 1.669 -0.592 RESID 41 (F): -3.892 -0.163 ----- ----- ----- 0.029 RESID 42 (E): 1.666 -0.081 0.324 -0.454 0.342 -0.103 RESID 43 (V): 2.978 0.054 ----- 0.252 2.621 0.241 RESID 44 (P): ----- 0.441 0.586 -0.957 0.703 ----- RESID 45 (F): -5.234 0.051 ----- ----- ----- -0.094 RESID 46 (A): -3.080 -0.002 -0.062 1.124 -0.517 0.378 RESID 47 (D): -0.994 -0.057 -1.182 -0.119 -0.024 0.049 RESID 48 (D): -2.642 -0.047 0.068 -1.399 -1.188 -0.253 RESID 49 (A): 1.359 -0.290 2.155 0.582 -1.039 -0.191 RESID 50 (E): 1.992 -0.158 0.379 1.062 -1.997 -0.152 RESID 51 (I): 2.936 0.255 ----- -0.303 1.855 -0.032 RESID 52 (P): ----- 0.130 0.638 -0.306 0.269 ----- RESID 53 (G): 0.518 ----- 0.187 -0.080 ----- 0.129 RESID 54 (T): 2.137 0.598 -0.070 -1.284 0.904 0.041 RESID 55 (W): -1.742 -0.298 0.931 -0.572 -0.496 -1.034 RESID 56 (L): 5.667 0.066 -0.942 -0.817 -2.034 -0.423 RESID 57 (C): 2.602 -0.289 ----- 2.439 -0.906 -0.725 RESID 58 (R): ----- 0.153 -0.866 -0.492 0.492 ----- RESID 59 (N): -1.400 0.142 -0.280 -0.950 -0.744 -0.066 RESID 60 (G): 1.045 ----- -0.118 0.157 ----- 0.381 RESID 61 (M): -1.005 -0.155 -0.287 1.208 -0.320 -0.102 RESID 62 (E): -1.835 0.306 ----- -0.091 0.727 -0.055 RESID 63 (G): 2.470 ----- -1.381 -0.198 ----- 1.089 RESID 64 (T): -2.647 0.237 0.503 -0.225 -0.478 -0.052 RESID 65 (L): -1.402 -0.282 0.662 0.676 1.142 -0.343 RESID 66 (I): 4.342 -0.413 1.114 2.196 -2.683 0.489 RESID 67 (E): 2.741 -0.123 0.410 0.341 1.763 -0.247 RESID 68 (G): -2.970 ----- -0.404 -0.409 ----- -0.463 RESID 69 (D): 1.394 -0.086 1.012 0.570 -2.583 0.473 RESID 70 (L): 1.224 0.096 ----- -0.622 -0.056 -0.216 RESID 71 (P): ----- ----- 0.596 0.512 1.495 ----- RESID 72 (E): 2.112 0.478 ----- -1.584 1.721 0.303 RESID 73 (P): ----- 0.142 0.270 -0.146 -0.313 ----- RESID 74 (K): -1.865 -0.048 0.791 0.380 0.143 0.084 RESID 75 (K): 1.443 0.259 ----- -0.255 1.722 -0.009 RESID 76 (V): 5.148 -0.001 -0.139 0.004 0.708 0.365 RESID 77 (K): 2.257 0.228 ----- -1.413 0.658 -0.051 RESID 79 (P): ----- ----- -0.062 0.344 -0.828 ----- DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 68 Average Difference: -0.403 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 66 Average Difference: -0.023 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 59 Average Difference: -0.195 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 72 Average Difference: -0.046 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 64 Average Difference: 0.022 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 68 Average Difference: 0.057 +/- 0.426 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 176.045 0.295 RESID 2 (M): CA 56.327 56.327 55.920 0.407 RESID 3 (A): N 124.076 124.076 122.989 1.087 RESID 3 (A): HA 4.281 4.281 4.412 -0.131 RESID 3 (A): CA 53.025 53.025 51.607 1.418 RESID 3 (A): CB 19.086 19.086 20.030 -0.944 RESID 3 (A): H 8.326 8.326 7.731 0.595 RESID 4 (D): N 118.673 118.673 119.869 -1.196 RESID 4 (D): HA 4.549 4.549 4.653 -0.104 RESID 4 (D): C 176.499 176.499 176.255 0.244 RESID 4 (D): CA 54.797 54.797 54.258 0.539 RESID 4 (D): CB 41.188 41.188 41.535 -0.346 RESID 4 (D): H 8.049 8.049 8.619 -0.570 RESID 5 (R): N 120.383 120.383 118.243 2.140 RESID 5 (R): HA 4.308 4.308 4.016 0.292 RESID 5 (R): C 176.469 176.469 175.375 1.094 RESID 5 (R): CA 56.584 56.584 56.833 -0.249 RESID 5 (R): CB 30.752 30.752 28.477 2.275 RESID 5 (R): H 8.058 8.058 8.449 -0.391 RESID 6 (V): N 120.669 120.669 113.930 6.739 RESID 6 (V): HA 4.059 4.059 3.594 0.465 RESID 6 (V): C 176.285 176.285 174.967 1.318 RESID 6 (V): CA 62.747 62.747 63.194 -0.447 RESID 6 (V): CB 32.600 32.600 29.555 3.045 RESID 6 (V): H 8.020 8.020 8.075 -0.055 RESID 7 (L): N 125.547 125.547 111.759 13.788 RESID 7 (L): HA 4.362 4.362 3.911 0.451 RESID 7 (L): C 177.360 177.360 175.286 2.074 RESID 7 (L): CA 55.196 55.196 55.587 -0.391 RESID 7 (L): CB 42.304 42.304 38.357 3.947 RESID 7 (L): H 8.235 8.235 8.007 0.228 RESID 8 (R): N 121.734 121.734 116.689 5.045 RESID 8 (R): HA 4.345 4.345 4.687 -0.342 RESID 8 (R): C 177.802 177.802 174.399 3.403 RESID 8 (R): CA 56.374 56.374 54.518 1.856 RESID 8 (R): CB 30.841 30.841 33.340 -2.499 RESID 8 (R): H 8.280 8.280 7.554 0.726 RESID 9 (G): N 109.647 109.647 107.201 2.446 RESID 9 (G): C 174.225 174.225 173.605 0.620 RESID 9 (G): CA 45.347 45.347 44.781 0.567 RESID 9 (G): H 8.354 8.354 8.408 -0.054 RESID 10 (S): N 115.620 115.620 116.911 -1.291 RESID 10 (S): HA 4.475 4.475 4.318 0.157 RESID 10 (S): C 174.691 174.691 175.057 -0.366 RESID 10 (S): CA 58.446 58.446 58.989 -0.543 RESID 10 (S): CB 64.049 64.049 63.695 0.354 RESID 10 (S): H 8.185 8.185 8.433 -0.248 RESID 11 (R): N 122.715 122.715 119.796 2.919 RESID 11 (R): HA 4.383 4.383 4.058 0.325 RESID 11 (R): C 176.278 176.278 175.367 0.911 RESID 11 (R): CA 56.181 56.181 57.151 -0.971 RESID 11 (R): CB 30.590 30.590 27.984 2.606 RESID 11 (R): H 8.386 8.386 8.851 -0.465 RESID 12 (L): N 122.775 122.775 121.490 1.285 RESID 12 (L): HA 4.371 4.371 4.217 0.154 RESID 12 (L): C 176.823 176.823 177.431 -0.608 RESID 12 (L): CA 55.429 55.429 55.254 0.175 RESID 12 (L): CB 42.347 42.347 42.365 -0.019 RESID 12 (L): H 8.217 8.217 7.838 0.379 RESID 13 (G): N 109.772 109.772 107.045 2.727 RESID 13 (G): C 173.740 173.740 173.058 0.682 RESID 13 (G): CA 45.250 45.250 44.843 0.407 RESID 13 (G): H 8.338 8.338 8.320 0.017 RESID 14 (A): N 123.692 123.692 121.926 1.766 RESID 14 (A): HA 4.376 4.376 4.569 -0.193 RESID 14 (A): C 177.684 177.684 176.246 1.438 RESID 14 (A): CA 52.454 52.454 51.194 1.260 RESID 14 (A): CB 19.439 19.439 21.539 -2.100 RESID 14 (A): H 8.047 8.047 8.022 0.025 RESID 15 (V): N 118.835 118.835 118.340 0.495 RESID 15 (V): HA 4.138 4.138 2.267 1.871 RESID 15 (V): C 175.925 175.925 176.036 -0.111 RESID 15 (V): CA 62.021 62.021 62.304 -0.284 RESID 15 (V): CB 33.019 33.019 29.752 3.267 RESID 15 (V): H 8.042 8.042 7.932 0.110 RESID 16 (S): N 118.794 118.794 114.336 4.458 RESID 16 (S): HA 4.475 4.475 4.296 0.179 RESID 16 (S): C 174.069 174.069 173.865 0.204 RESID 16 (S): CA 57.828 57.828 58.532 -0.705 RESID 16 (S): CB 64.013 64.013 63.266 0.747 RESID 16 (S): H 8.219 8.219 8.053 0.166 RESID 17 (Y): N 122.260 122.260 118.061 4.199 RESID 17 (Y): HA 4.652 4.652 4.798 -0.146 RESID 17 (Y): H 8.199 8.199 6.719 1.480 RESID 18 (E): N 121.782 121.782 122.194 -0.412 RESID 18 (E): HA 4.327 4.327 4.505 -0.178 RESID 18 (E): C 176.661 176.661 176.917 -0.256 RESID 18 (E): CA 56.717 56.717 56.112 0.605 RESID 18 (E): CB 30.423 30.423 29.738 0.685 RESID 18 (E): H 8.383 8.383 8.890 -0.507 RESID 19 (T): N 114.132 114.132 123.238 -9.106 RESID 19 (T): HA 4.325 4.325 4.427 -0.102 RESID 19 (T): C 174.397 174.397 173.352 1.045 RESID 19 (T): CA 62.085 62.085 62.892 -0.807 RESID 19 (T): CB 69.671 69.671 68.078 1.593 RESID 19 (T): H 8.079 8.079 8.870 -0.791 RESID 20 (D): N 122.401 122.401 121.302 1.099 RESID 20 (D): HA 4.628 4.628 4.740 -0.112 RESID 20 (D): C 176.376 176.376 175.784 0.592 RESID 20 (D): CA 54.433 54.433 53.307 1.126 RESID 20 (D): CB 41.196 41.196 42.045 -0.849 RESID 20 (D): H 8.321 8.321 7.684 0.637 RESID 21 (R): N 121.010 121.010 125.749 -4.739 RESID 21 (R): HA 4.299 4.299 4.297 0.002 RESID 21 (R): C 176.202 176.202 175.900 0.302 RESID 21 (R): CA 56.330 56.330 55.782 0.548 RESID 21 (R): CB 30.620 30.620 30.796 -0.175 RESID 21 (R): H 8.189 8.189 8.522 -0.333 RESID 22 (N): N 118.684 118.684 117.484 1.200 RESID 22 (N): HA 4.665 4.665 4.752 -0.087 RESID 22 (N): CA 53.427 53.427 53.553 -0.126 RESID 22 (N): CB 38.740 38.740 38.876 -0.136 RESID 22 (N): H 8.373 8.373 8.495 -0.122 RESID 24 (D): N 120.787 120.787 117.075 3.712 RESID 24 (D): HA 4.579 4.579 4.808 -0.229 RESID 24 (D): C 176.115 176.115 174.613 1.502 RESID 24 (D): CA 54.648 54.648 53.416 1.232 RESID 24 (D): CB 41.104 41.104 43.160 -2.056 RESID 24 (D): H 8.309 8.309 8.184 0.125 RESID 25 (L): N 121.597 121.597 121.345 0.252 RESID 25 (L): HA 4.347 4.347 4.885 -0.538 RESID 25 (L): C 176.751 176.751 175.719 1.032 RESID 25 (L): CA 54.849 54.849 54.609 0.240 RESID 25 (L): CB 42.389 42.389 43.480 -1.091 RESID 25 (L): H 8.070 8.070 8.488 -0.418 RESID 26 (A): N 125.667 125.667 126.185 -0.518 RESID 26 (A): HA 4.580 4.580 4.751 -0.171 RESID 26 (A): CA 50.520 50.520 50.573 -0.053 RESID 26 (A): CB 18.271 18.271 20.198 -1.927 RESID 26 (A): H 8.084 8.084 8.186 -0.102 RESID 27 (P): HA 4.445 4.445 4.591 -0.146 RESID 27 (P): C 176.611 176.611 175.563 1.048 RESID 27 (P): CA 63.123 63.123 63.026 0.097 RESID 27 (P): CB 32.032 32.032 30.539 1.493 RESID 28 (R): N 120.415 120.415 121.234 -0.819 RESID 28 (R): HA 4.590 4.590 5.108 -0.518 RESID 28 (R): C 176.078 176.078 175.237 0.841 RESID 28 (R): CA 55.478 55.478 54.447 1.031 RESID 28 (R): CB 32.064 32.064 33.684 -1.621 RESID 28 (R): H 8.304 8.304 7.778 0.526 RESID 29 (Q): N 119.910 119.910 119.554 0.356 RESID 29 (Q): HA 4.607 4.607 4.659 -0.052 RESID 29 (Q): C 174.364 174.364 174.673 -0.309 RESID 29 (Q): CA 54.864 54.864 55.356 -0.492 RESID 29 (Q): CB 31.310 31.310 31.656 -0.346 RESID 29 (Q): H 8.740 8.740 9.065 -0.325 RESID 30 (I): N 122.866 122.866 125.442 -2.576 RESID 30 (I): HA 4.607 4.607 4.519 0.088 RESID 30 (I): C 175.085 175.085 176.230 -1.145 RESID 30 (I): CA 59.582 59.582 60.782 -1.200 RESID 30 (I): CB 38.900 38.900 37.305 1.595 RESID 30 (I): H 8.423 8.423 8.622 -0.199 RESID 31 (A): N 131.578 131.578 131.501 0.077 RESID 31 (A): HA 4.580 4.580 4.667 -0.087 RESID 31 (A): C 174.794 174.794 175.566 -0.772 RESID 31 (A): CA 50.483 50.483 50.684 -0.201 RESID 31 (A): CB 23.290 23.290 21.809 1.480 RESID 31 (A): H 8.805 8.805 8.706 0.099 RESID 32 (R): N 120.518 120.518 119.282 1.236 RESID 32 (R): HA 5.457 5.457 5.539 -0.082 RESID 32 (R): C 173.912 173.912 175.434 -1.522 RESID 32 (R): CA 54.364 54.364 54.754 -0.390 RESID 32 (R): CB 33.477 33.477 33.791 -0.314 RESID 32 (R): H 8.285 8.285 8.623 -0.338 RESID 33 (Y): N 120.036 120.036 119.479 0.557 RESID 33 (Y): HA 5.015 5.015 5.264 -0.249 RESID 33 (Y): H 8.908 8.908 9.472 -0.564 RESID 34 (R): N 121.138 121.138 123.581 -2.443 RESID 34 (R): HA 5.830 5.830 5.238 0.592 RESID 34 (R): CA 54.008 54.008 54.515 -0.507 RESID 34 (R): CB 34.196 34.196 33.487 0.709 RESID 34 (R): H 8.932 8.932 9.260 -0.328 RESID 35 (T): N 119.525 119.525 118.673 0.852 RESID 35 (T): HA 5.060 5.060 4.794 0.266 RESID 35 (T): CA 61.364 61.364 60.474 0.890 RESID 35 (T): CB 70.537 70.537 70.258 0.279 RESID 35 (T): H 9.579 9.579 8.964 0.615 RESID 36 (D): N 120.847 120.847 119.810 1.037 RESID 36 (D): HA 4.492 4.492 4.580 -0.088 RESID 36 (D): C 176.203 176.203 176.840 -0.637 RESID 36 (D): CA 57.693 57.693 56.233 1.460 RESID 36 (D): CB 40.824 40.824 40.616 0.208 RESID 36 (D): H 9.591 9.591 8.971 0.620 RESID 37 (N): N 114.763 114.763 115.817 -1.054 RESID 37 (N): HA 4.717 4.717 4.799 -0.082 RESID 37 (N): C 176.169 176.169 176.249 -0.080 RESID 37 (N): CA 52.621 52.621 52.724 -0.103 RESID 37 (N): CB 37.567 37.567 38.740 -1.173 RESID 37 (N): H 7.840 7.840 7.719 0.121 RESID 38 (G): N 108.761 108.761 108.711 0.050 RESID 38 (G): C 174.400 174.400 174.345 0.055 RESID 38 (G): CA 45.100 45.100 45.373 -0.273 RESID 38 (G): H 8.529 8.529 7.937 0.592 RESID 39 (E): N 120.688 120.688 121.746 -1.058 RESID 39 (E): HA 4.123 4.123 4.185 -0.062 RESID 39 (E): C 174.240 174.240 175.932 -1.692 RESID 39 (E): CA 57.736 57.736 56.393 1.343 RESID 39 (E): CB 31.146 31.146 29.942 1.204 RESID 39 (E): H 7.169 7.169 7.955 -0.786 RESID 40 (E): N 118.428 118.428 124.635 -6.207 RESID 40 (E): HA 5.611 5.611 5.314 0.297 RESID 40 (E): C 175.971 175.971 175.594 0.377 RESID 40 (E): CA 54.260 54.260 55.531 -1.271 RESID 40 (E): CB 33.358 33.358 31.740 1.618 RESID 40 (E): H 7.904 7.904 8.618 -0.714 RESID 41 (F): N 119.780 119.780 123.801 -4.021 RESID 41 (F): HA 4.748 4.748 4.898 -0.150 RESID 41 (F): H 9.195 9.195 9.238 -0.043 RESID 42 (E): N 121.875 121.875 120.173 1.702 RESID 42 (E): HA 5.099 5.099 5.248 -0.149 RESID 42 (E): C 176.519 176.519 175.763 0.756 RESID 42 (E): CA 55.311 55.311 55.516 -0.205 RESID 42 (E): CB 31.526 31.526 31.674 -0.148 RESID 42 (E): H 8.750 8.750 8.656 0.094 RESID 43 (V): N 127.451 127.451 124.373 3.078 RESID 43 (V): HA 4.471 4.471 4.513 -0.042 RESID 43 (V): CA 59.164 59.164 58.356 0.808 RESID 43 (V): CB 36.059 36.059 33.446 2.613 RESID 43 (V): H 9.404 9.404 9.211 0.193 RESID 44 (P): HA 5.188 5.188 4.685 0.503 RESID 44 (P): C 176.234 176.234 175.644 0.590 RESID 44 (P): CA 61.310 61.310 62.256 -0.946 RESID 44 (P): CB 32.386 32.386 31.587 0.799 RESID 45 (F): N 119.984 119.984 124.912 -4.928 RESID 45 (F): HA 4.597 4.597 4.591 0.006 RESID 45 (F): H 8.904 8.904 9.002 -0.098 RESID 46 (A): N 123.127 123.127 125.810 -2.683 RESID 46 (A): HA 4.457 4.457 4.528 -0.071 RESID 46 (A): C 178.306 178.306 178.242 0.064 RESID 46 (A): CA 52.310 52.310 50.912 1.398 RESID 46 (A): CB 19.768 19.768 20.448 -0.680 RESID 46 (A): H 8.698 8.698 8.349 0.349 RESID 47 (D): N 119.553 119.553 120.491 -0.938 RESID 47 (D): HA 4.317 4.317 4.380 -0.063 RESID 47 (D): C 175.925 175.925 177.076 -1.151 RESID 47 (D): CA 56.533 56.533 56.618 -0.085 RESID 47 (D): CB 40.999 40.999 41.052 -0.053 RESID 47 (D): H 8.581 8.581 8.568 0.013 RESID 48 (D): N 115.591 115.591 118.283 -2.692 RESID 48 (D): HA 4.559 4.559 4.605 -0.046 RESID 48 (D): C 175.786 175.786 175.747 0.039 RESID 48 (D): CA 53.108 53.108 54.484 -1.376 RESID 48 (D): CB 40.032 40.032 41.210 -1.178 RESID 48 (D): H 8.267 8.267 8.543 -0.276 RESID 49 (A): N 122.557 122.557 121.232 1.325 RESID 49 (A): HA 4.372 4.372 4.667 -0.295 RESID 49 (A): C 177.382 177.382 175.229 2.153 RESID 49 (A): CA 52.025 52.025 51.415 0.610 RESID 49 (A): CB 20.826 20.826 21.862 -1.036 RESID 49 (A): H 7.406 7.406 7.584 -0.178 RESID 50 (E): N 120.785 120.785 118.770 2.015 RESID 50 (E): HA 4.223 4.223 4.376 -0.153 RESID 50 (E): C 175.524 175.524 175.158 0.366 RESID 50 (E): CA 55.425 55.425 54.371 1.054 RESID 50 (E): CB 30.153 30.153 32.163 -2.010 RESID 50 (E): H 8.220 8.220 8.380 -0.160 RESID 51 (I): N 127.057 127.057 124.306 2.751 RESID 51 (I): HA 3.512 3.512 3.288 0.224 RESID 51 (I): CA 57.945 57.945 58.535 -0.590 RESID 51 (I): CB 37.480 37.480 35.747 1.733 RESID 51 (I): H 8.182 8.182 8.211 -0.029 RESID 52 (P): HA 4.714 4.714 4.583 0.131 RESID 52 (P): C 177.921 177.921 177.275 0.646 RESID 52 (P): CA 62.258 62.258 62.531 -0.273 RESID 52 (P): CB 32.985 32.985 32.768 0.217 RESID 53 (G): N 107.334 107.334 106.807 0.527 RESID 53 (G): C 174.372 174.372 174.180 0.192 RESID 53 (G): CA 46.713 46.713 46.792 -0.079 RESID 53 (G): H 8.894 8.894 8.760 0.134 RESID 54 (T): N 110.577 110.577 108.441 2.136 RESID 54 (T): HA 5.668 5.668 5.060 0.608 RESID 54 (T): C 172.778 172.778 172.856 -0.078 RESID 54 (T): CA 59.297 59.297 60.589 -1.292 RESID 54 (T): CB 72.778 72.778 71.869 0.909 RESID 54 (T): H 7.669 7.669 7.625 0.044 RESID 55 (W): N 120.997 120.997 122.793 -1.796 RESID 55 (W): HA 4.450 4.450 4.714 -0.264 RESID 55 (W): C 174.283 174.283 173.456 0.827 RESID 55 (W): CA 56.208 56.208 56.689 -0.481 RESID 55 (W): CB 31.498 31.498 32.189 -0.691 RESID 55 (W): H 8.175 8.175 9.306 -1.131 RESID 56 (L): N 130.472 130.472 125.563 4.909 RESID 56 (L): HA 4.187 4.187 4.155 0.032 RESID 56 (L): C 175.164 175.164 176.399 -1.235 RESID 56 (L): CA 54.689 54.689 55.481 -0.792 RESID 56 (L): CB 39.940 39.940 42.129 -2.189 RESID 56 (L): H 7.372 7.372 7.759 -0.387 RESID 57 (C): N 125.569 125.569 123.192 2.377 RESID 57 (C): HA 4.304 4.304 4.533 -0.229 RESID 57 (C): CA 59.968 59.968 57.139 2.829 RESID 57 (C): CB 29.133 29.133 30.083 -0.950 RESID 57 (C): H 8.121 8.121 8.798 -0.677 RESID 58 (R): HA 3.998 3.998 3.802 0.196 RESID 58 (R): C 175.571 175.571 176.271 -0.700 RESID 58 (R): CA 58.250 58.250 58.677 -0.427 RESID 58 (R): CB 29.992 29.992 29.667 0.325 RESID 59 (N): N 114.999 114.999 116.425 -1.426 RESID 59 (N): HA 4.624 4.624 4.502 0.122 RESID 59 (N): C 175.929 175.929 176.199 -0.270 RESID 59 (N): CA 52.391 52.391 53.349 -0.958 RESID 59 (N): CB 37.672 37.672 38.446 -0.774 RESID 59 (N): H 6.928 6.928 6.906 0.022 RESID 60 (G): N 107.329 107.329 106.251 1.078 RESID 60 (G): C 173.345 173.345 173.469 -0.124 RESID 60 (G): CA 45.277 45.277 45.088 0.189 RESID 60 (G): H 8.230 8.230 7.876 0.354 RESID 61 (M): N 118.228 118.228 119.428 -1.200 RESID 61 (M): HA 4.548 4.548 4.672 -0.124 RESID 61 (M): C 174.356 174.356 174.831 -0.475 RESID 61 (M): CA 54.209 54.209 52.975 1.234 RESID 61 (M): CB 35.036 35.036 35.212 -0.176 RESID 61 (M): H 7.399 7.399 7.432 -0.033 RESID 62 (E): N 121.898 121.898 123.327 -1.429 RESID 62 (E): HA 4.511 4.511 4.211 0.300 RESID 62 (E): CA 56.573 56.573 56.622 -0.049 RESID 62 (E): CB 30.516 30.516 28.996 1.520 RESID 62 (E): H 8.736 8.736 8.749 -0.013 RESID 63 (G): N 116.874 116.874 114.475 2.399 RESID 63 (G): C 172.166 172.166 173.561 -1.395 RESID 63 (G): CA 44.281 44.281 44.538 -0.257 RESID 63 (G): H 9.780 9.780 8.701 1.079 RESID 64 (T): N 116.937 116.937 119.443 -2.506 RESID 64 (T): HA 5.059 5.059 4.804 0.255 RESID 64 (T): C 174.688 174.688 174.008 0.680 RESID 64 (T): CA 61.917 61.917 62.401 -0.484 RESID 64 (T): CB 70.939 70.939 71.592 -0.653 RESID 64 (T): H 8.816 8.816 8.891 -0.075 RESID 65 (L): N 129.791 129.791 130.790 -0.999 RESID 65 (L): HA 3.785 3.785 4.032 -0.247 RESID 65 (L): C 176.585 176.585 176.055 0.530 RESID 65 (L): CA 56.115 56.115 55.733 0.382 RESID 65 (L): CB 43.242 43.242 42.327 0.915 RESID 65 (L): H 8.185 8.185 8.465 -0.280 RESID 66 (I): N 127.678 127.678 124.177 3.501 RESID 66 (I): HA 4.128 4.128 4.615 -0.487 RESID 66 (I): C 175.698 175.698 174.351 1.347 RESID 66 (I): CA 60.945 60.945 59.189 1.756 RESID 66 (I): CB 38.591 38.591 41.433 -2.842 RESID 66 (I): H 8.712 8.712 8.109 0.603 RESID 67 (E): N 126.146 126.146 122.324 3.822 RESID 67 (E): HA 4.309 4.309 4.595 -0.286 RESID 67 (E): C 176.557 176.557 175.857 0.700 RESID 67 (E): CA 56.551 56.551 56.170 0.381 RESID 67 (E): CB 31.051 31.051 31.898 -0.847 RESID 67 (E): H 8.389 8.389 8.501 -0.112 RESID 68 (G): N 109.660 109.660 110.940 -1.280 RESID 68 (G): C 173.461 173.461 173.575 -0.114 RESID 68 (G): CA 45.184 45.184 45.736 -0.552 RESID 68 (G): H 8.336 8.336 8.723 -0.387 RESID 69 (D): N 120.238 120.238 121.154 -0.916 RESID 69 (D): HA 4.626 4.626 4.852 -0.226 RESID 69 (D): C 175.943 175.943 174.665 1.278 RESID 69 (D): CA 54.172 54.172 53.987 0.185 RESID 69 (D): CB 41.340 41.340 42.529 -1.189 RESID 69 (D): H 8.230 8.230 7.911 0.319 RESID 70 (L): N 123.251 123.251 123.857 -0.606 RESID 70 (L): HA 4.617 4.617 4.782 -0.166 RESID 70 (L): CA 52.960 52.960 52.561 0.399 RESID 70 (L): CB 42.082 42.082 45.739 -3.657 RESID 70 (L): H 8.119 8.119 8.204 -0.085 RESID 71 (P): C 176.637 176.637 176.097 0.540 RESID 71 (P): CA 62.920 62.920 62.765 0.155 RESID 71 (P): CB 32.045 32.045 30.094 1.951 RESID 72 (E): N 121.854 121.854 117.933 3.921 RESID 72 (E): HA 4.536 4.536 4.063 0.473 RESID 72 (E): CA 54.700 54.700 56.914 -2.214 RESID 72 (E): CB 29.932 29.932 28.267 1.665 RESID 72 (E): H 8.292 8.292 8.210 0.082 RESID 73 (P): HA 4.432 4.432 4.593 -0.161 RESID 73 (P): C 177.042 177.042 175.939 1.103 RESID 73 (P): CA 63.552 63.552 62.670 0.882 RESID 73 (P): CB 32.034 32.034 30.618 1.416 RESID 74 (K): N 120.562 120.562 121.107 -0.545 RESID 74 (K): HA 4.284 4.284 4.410 -0.126 RESID 74 (K): C 176.581 176.581 175.175 1.406 RESID 74 (K): CA 56.258 56.258 55.397 0.861 RESID 74 (K): CB 32.876 32.876 34.930 -2.054 RESID 74 (K): H 8.336 8.336 7.595 0.741 RESID 75 (K): N 122.512 122.512 121.370 1.142 RESID 75 (K): HA 4.358 4.358 4.361 -0.003 RESID 75 (K): CA 56.163 56.163 56.351 -0.188 RESID 75 (K): CB 33.111 33.111 32.821 0.290 RESID 75 (K): H 8.208 8.208 8.398 -0.190 RESID 76 (V): N 121.638 121.638 114.466 7.172 RESID 76 (V): HA 4.116 4.116 4.147 -0.031 RESID 76 (V): C 175.802 175.802 174.772 1.030 RESID 76 (V): CA 62.002 62.002 62.467 -0.465 RESID 76 (V): CB 33.053 33.053 30.149 2.904 RESID 76 (V): H 8.076 8.076 8.485 -0.409 RESID 77 (K): N 127.091 127.091 125.340 1.751 RESID 77 (K): HA 4.639 4.639 4.837 -0.198 RESID 77 (K): CA 53.971 53.971 52.277 1.694 RESID 77 (K): CB 32.666 32.666 36.341 -3.675 RESID 77 (K): H 8.383 8.383 8.243 0.140 RESID 79 (P): C 176.060 176.060 176.985 -0.925 RESID 79 (P): CA 63.267 63.267 62.969 0.298 RESID 79 (P): CB 31.907 31.907 31.879 0.028 N HA C CA CB H RESID 3 (A): 1.087 -0.131 ----- 1.418 -0.944 0.595 RESID 4 (D): -1.196 -0.104 0.244 0.539 -0.346 -0.570 RESID 5 (R): 2.140 0.292 1.094 -0.249 2.275 -0.391 RESID 6 (V): 6.739 0.465 1.318 -0.447 3.045 -0.055 RESID 7 (L): 13.788 0.451 2.074 -0.391 3.947 0.228 RESID 8 (R): 5.045 -0.342 3.403 1.856 -2.499 0.726 RESID 9 (G): 2.446 ----- 0.620 0.567 ----- -0.054 RESID 10 (S): -1.291 0.157 -0.366 -0.543 0.354 -0.248 RESID 11 (R): 2.919 0.325 0.911 -0.971 2.606 -0.465 RESID 12 (L): 1.285 0.154 -0.608 0.175 -0.019 0.379 RESID 13 (G): 2.727 ----- 0.682 0.407 ----- 0.017 RESID 14 (A): 1.766 -0.193 1.438 1.260 -2.100 0.025 RESID 15 (V): 0.495 1.871 -0.111 -0.284 3.267 0.110 RESID 16 (S): 4.458 0.179 0.204 -0.705 0.747 0.166 RESID 17 (Y): 4.199 -0.146 ----- ----- ----- 1.480 RESID 18 (E): -0.412 -0.178 -0.256 0.605 0.685 -0.507 RESID 19 (T): -9.106 -0.102 1.045 -0.807 1.593 -0.791 RESID 20 (D): 1.099 -0.112 0.592 1.126 -0.849 0.637 RESID 21 (R): -4.739 0.002 0.302 0.548 -0.175 -0.333 RESID 22 (N): 1.200 -0.087 ----- -0.126 -0.136 -0.122 RESID 24 (D): 3.712 -0.229 1.502 1.232 -2.056 0.125 RESID 25 (L): 0.252 -0.538 1.032 0.240 -1.091 -0.418 RESID 26 (A): -0.518 -0.171 ----- -0.053 -1.927 -0.102 RESID 27 (P): ----- -0.146 1.048 0.097 1.493 ----- RESID 28 (R): -0.819 -0.518 0.841 1.031 -1.621 0.526 RESID 29 (Q): 0.356 -0.052 -0.309 -0.492 -0.346 -0.325 RESID 30 (I): -2.576 0.088 -1.145 -1.200 1.595 -0.199 RESID 31 (A): 0.077 -0.087 -0.772 -0.201 1.480 0.099 RESID 32 (R): 1.236 -0.082 -1.522 -0.390 -0.314 -0.338 RESID 33 (Y): 0.557 -0.249 ----- ----- ----- -0.564 RESID 34 (R): -2.443 0.592 ----- -0.507 0.709 -0.328 RESID 35 (T): 0.852 0.266 ----- 0.890 0.279 0.615 RESID 36 (D): 1.037 -0.088 -0.637 1.460 0.208 0.620 RESID 37 (N): -1.054 -0.082 -0.080 -0.103 -1.173 0.121 RESID 38 (G): 0.050 ----- 0.055 -0.273 ----- 0.592 RESID 39 (E): -1.058 -0.062 -1.692 1.343 1.204 -0.786 RESID 40 (E): -6.207 0.297 0.377 -1.271 1.618 -0.714 RESID 41 (F): -4.021 -0.150 ----- ----- ----- -0.043 RESID 42 (E): 1.702 -0.149 0.756 -0.205 -0.148 0.094 RESID 43 (V): 3.078 -0.042 ----- 0.808 2.613 0.193 RESID 44 (P): ----- 0.503 0.590 -0.946 0.799 ----- RESID 45 (F): -4.928 0.006 ----- ----- ----- -0.098 RESID 46 (A): -2.683 -0.071 0.064 1.398 -0.680 0.349 RESID 47 (D): -0.938 -0.063 -1.151 -0.085 -0.053 0.013 RESID 48 (D): -2.692 -0.046 0.039 -1.376 -1.178 -0.276 RESID 49 (A): 1.325 -0.295 2.153 0.610 -1.036 -0.178 RESID 50 (E): 2.015 -0.153 0.366 1.054 -2.010 -0.160 RESID 51 (I): 2.751 0.224 ----- -0.590 1.733 -0.029 RESID 52 (P): ----- 0.131 0.646 -0.273 0.217 ----- RESID 53 (G): 0.527 ----- 0.192 -0.079 ----- 0.134 RESID 54 (T): 2.136 0.608 -0.078 -1.292 0.909 0.044 RESID 55 (W): -1.796 -0.264 0.827 -0.481 -0.691 -1.131 RESID 56 (L): 4.909 0.032 -1.235 -0.792 -2.189 -0.387 RESID 57 (C): 2.377 -0.229 ----- 2.829 -0.950 -0.677 RESID 58 (R): ----- 0.196 -0.700 -0.427 0.325 ----- RESID 59 (N): -1.426 0.122 -0.270 -0.958 -0.774 0.022 RESID 60 (G): 1.078 ----- -0.124 0.189 ----- 0.354 RESID 61 (M): -1.200 -0.124 -0.475 1.234 -0.176 -0.033 RESID 62 (E): -1.429 0.300 ----- -0.049 1.520 -0.013 RESID 63 (G): 2.399 ----- -1.395 -0.257 ----- 1.079 RESID 64 (T): -2.506 0.255 0.680 -0.484 -0.653 -0.075 RESID 65 (L): -0.999 -0.247 0.530 0.382 0.915 -0.280 RESID 66 (I): 3.501 -0.487 1.347 1.756 -2.842 0.603 RESID 67 (E): 3.822 -0.286 0.700 0.381 -0.847 -0.112 RESID 68 (G): -1.280 ----- -0.114 -0.552 ----- -0.387 RESID 69 (D): -0.916 -0.226 1.278 0.185 -1.189 0.319 RESID 70 (L): -0.606 -0.166 ----- 0.399 -3.657 -0.085 RESID 71 (P): ----- ----- 0.540 0.155 1.951 ----- RESID 72 (E): 3.921 0.473 ----- -2.214 1.665 0.082 RESID 73 (P): ----- -0.161 1.103 0.882 1.416 ----- RESID 74 (K): -0.545 -0.126 1.406 0.861 -2.054 0.741 RESID 75 (K): 1.142 -0.003 ----- -0.188 0.290 -0.190 RESID 76 (V): 7.172 -0.031 1.030 -0.465 2.904 -0.409 RESID 77 (K): 1.751 -0.198 ----- 1.694 -3.675 0.140 RESID 79 (P): ----- ----- -0.925 0.298 0.028 ----- DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 68 Average Difference: -0.673 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 66 Average Difference: -0.012 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 59 Average Difference: -0.328 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 72 Average Difference: -0.133 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 64 Average Difference: -0.062 +/- 1.669 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 68 Average Difference: 0.009 +/- 0.456 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 175.703 0.637 RESID 2 (M): CA 56.327 56.327 56.422 -0.095 RESID 3 (A): N 124.076 124.076 119.861 4.215 RESID 3 (A): HA 4.281 4.281 4.688 -0.407 RESID 3 (A): CA 53.025 53.025 52.395 0.631 RESID 3 (A): CB 19.086 19.086 19.452 -0.366 RESID 3 (A): H 8.326 8.326 7.930 0.396 RESID 4 (D): N 118.673 118.673 118.780 -0.107 RESID 4 (D): HA 4.549 4.549 4.557 -0.008 RESID 4 (D): C 176.499 176.499 175.993 0.506 RESID 4 (D): CA 54.797 54.797 56.123 -1.326 RESID 4 (D): CB 41.188 41.188 41.742 -0.554 RESID 4 (D): H 8.049 8.049 8.799 -0.750 RESID 5 (R): N 120.383 120.383 116.884 3.499 RESID 5 (R): HA 4.308 4.308 4.677 -0.369 RESID 5 (R): C 176.469 176.469 175.598 0.871 RESID 5 (R): CA 56.584 56.584 55.242 1.342 RESID 5 (R): CB 30.752 30.752 32.649 -1.897 RESID 5 (R): H 8.058 8.058 7.690 0.368 RESID 6 (V): N 120.669 120.669 119.005 1.664 RESID 6 (V): HA 4.059 4.059 3.662 0.397 RESID 6 (V): C 176.285 176.285 175.951 0.334 RESID 6 (V): CA 62.747 62.747 63.143 -0.396 RESID 6 (V): CB 32.600 32.600 30.373 2.227 RESID 6 (V): H 8.020 8.020 9.037 -1.017 RESID 7 (L): N 125.547 125.547 114.019 11.528 RESID 7 (L): HA 4.362 4.362 3.923 0.439 RESID 7 (L): C 177.360 177.360 176.843 0.517 RESID 7 (L): CA 55.196 55.196 56.317 -1.121 RESID 7 (L): CB 42.304 42.304 40.048 2.256 RESID 7 (L): H 8.235 8.235 8.243 -0.008 RESID 8 (R): N 121.734 121.734 118.424 3.310 RESID 8 (R): HA 4.345 4.345 4.483 -0.138 RESID 8 (R): C 177.802 177.802 176.823 0.979 RESID 8 (R): CA 56.374 56.374 55.808 0.566 RESID 8 (R): CB 30.841 30.841 30.830 0.011 RESID 8 (R): H 8.280 8.280 7.890 0.390 RESID 9 (G): N 109.647 109.647 108.509 1.138 RESID 9 (G): C 174.225 174.225 174.700 -0.475 RESID 9 (G): CA 45.347 45.347 44.680 0.667 RESID 9 (G): H 8.354 8.354 8.219 0.135 RESID 10 (S): N 115.620 115.620 115.404 0.216 RESID 10 (S): HA 4.475 4.475 4.396 0.079 RESID 10 (S): C 174.691 174.691 175.538 -0.847 RESID 10 (S): CA 58.446 58.446 57.587 0.859 RESID 10 (S): CB 64.049 64.049 63.762 0.287 RESID 10 (S): H 8.185 8.185 7.759 0.426 RESID 11 (R): N 122.715 122.715 124.585 -1.870 RESID 11 (R): HA 4.383 4.383 4.308 0.075 RESID 11 (R): C 176.278 176.278 176.815 -0.537 RESID 11 (R): CA 56.181 56.181 56.730 -0.549 RESID 11 (R): CB 30.590 30.590 30.117 0.473 RESID 11 (R): H 8.386 8.386 8.560 -0.174 RESID 12 (L): N 122.775 122.775 121.791 0.984 RESID 12 (L): HA 4.371 4.371 4.329 0.042 RESID 12 (L): C 176.823 176.823 178.213 -1.390 RESID 12 (L): CA 55.429 55.429 55.456 -0.027 RESID 12 (L): CB 42.347 42.347 42.853 -0.506 RESID 12 (L): H 8.217 8.217 7.473 0.744 RESID 13 (G): N 109.772 109.772 114.743 -4.971 RESID 13 (G): C 173.740 173.740 174.390 -0.650 RESID 13 (G): CA 45.250 45.250 44.958 0.292 RESID 13 (G): H 8.338 8.338 8.941 -0.603 RESID 14 (A): N 123.692 123.692 125.485 -1.793 RESID 14 (A): HA 4.376 4.376 4.435 -0.059 RESID 14 (A): C 177.684 177.684 177.402 0.282 RESID 14 (A): CA 52.454 52.454 51.310 1.144 RESID 14 (A): CB 19.439 19.439 17.892 1.547 RESID 14 (A): H 8.047 8.047 7.655 0.392 RESID 15 (V): N 118.835 118.835 118.038 0.797 RESID 15 (V): HA 4.138 4.138 3.999 0.139 RESID 15 (V): C 175.925 175.925 175.566 0.359 RESID 15 (V): CA 62.021 62.021 61.951 0.070 RESID 15 (V): CB 33.019 33.019 32.340 0.679 RESID 15 (V): H 8.042 8.042 7.420 0.622 RESID 16 (S): N 118.794 118.794 117.230 1.564 RESID 16 (S): HA 4.475 4.475 4.656 -0.181 RESID 16 (S): C 174.069 174.069 172.981 1.088 RESID 16 (S): CA 57.828 57.828 57.497 0.331 RESID 16 (S): CB 64.013 64.013 63.211 0.802 RESID 16 (S): H 8.219 8.219 8.471 -0.252 RESID 17 (Y): N 122.260 122.260 118.454 3.806 RESID 17 (Y): HA 4.652 4.652 4.779 -0.127 RESID 17 (Y): H 8.199 8.199 7.407 0.792 RESID 18 (E): N 121.782 121.782 122.460 -0.678 RESID 18 (E): HA 4.327 4.327 4.357 -0.030 RESID 18 (E): C 176.661 176.661 175.863 0.798 RESID 18 (E): CA 56.717 56.717 57.224 -0.507 RESID 18 (E): CB 30.423 30.423 29.630 0.793 RESID 18 (E): H 8.383 8.383 8.778 -0.395 RESID 19 (T): N 114.132 114.132 119.500 -5.368 RESID 19 (T): HA 4.325 4.325 4.574 -0.249 RESID 19 (T): C 174.397 174.397 172.549 1.848 RESID 19 (T): CA 62.085 62.085 61.504 0.581 RESID 19 (T): CB 69.671 69.671 70.306 -0.635 RESID 19 (T): H 8.079 8.079 8.212 -0.133 RESID 20 (D): N 122.401 122.401 121.653 0.748 RESID 20 (D): HA 4.628 4.628 4.875 -0.247 RESID 20 (D): C 176.376 176.376 175.137 1.239 RESID 20 (D): CA 54.433 54.433 53.755 0.678 RESID 20 (D): CB 41.196 41.196 41.919 -0.723 RESID 20 (D): H 8.321 8.321 8.410 -0.089 RESID 21 (R): N 121.010 121.010 122.316 -1.306 RESID 21 (R): HA 4.299 4.299 4.408 -0.109 RESID 21 (R): C 176.202 176.202 175.009 1.193 RESID 21 (R): CA 56.330 56.330 56.254 0.076 RESID 21 (R): CB 30.620 30.620 31.826 -1.206 RESID 21 (R): H 8.189 8.189 8.459 -0.270 RESID 22 (N): N 118.684 118.684 118.343 0.341 RESID 22 (N): HA 4.665 4.665 4.774 -0.109 RESID 22 (N): CA 53.427 53.427 53.168 0.259 RESID 22 (N): CB 38.740 38.740 40.226 -1.486 RESID 22 (N): H 8.373 8.373 7.984 0.389 RESID 24 (D): N 120.787 120.787 119.931 0.856 RESID 24 (D): HA 4.579 4.579 4.612 -0.033 RESID 24 (D): C 176.115 176.115 176.300 -0.185 RESID 24 (D): CA 54.648 54.648 53.948 0.700 RESID 24 (D): CB 41.104 41.104 41.475 -0.371 RESID 24 (D): H 8.309 8.309 8.497 -0.188 RESID 25 (L): N 121.597 121.597 122.167 -0.570 RESID 25 (L): HA 4.347 4.347 4.724 -0.377 RESID 25 (L): C 176.751 176.751 176.828 -0.077 RESID 25 (L): CA 54.849 54.849 55.585 -0.736 RESID 25 (L): CB 42.389 42.389 41.191 1.198 RESID 25 (L): H 8.070 8.070 8.460 -0.390 RESID 26 (A): N 125.667 125.667 128.582 -2.915 RESID 26 (A): HA 4.580 4.580 4.741 -0.161 RESID 26 (A): CA 50.520 50.520 50.184 0.336 RESID 26 (A): CB 18.271 18.271 20.439 -2.167 RESID 26 (A): H 8.084 8.084 8.045 0.039 RESID 27 (P): HA 4.445 4.445 4.590 -0.145 RESID 27 (P): C 176.611 176.611 175.566 1.045 RESID 27 (P): CA 63.123 63.123 62.911 0.212 RESID 27 (P): CB 32.032 32.032 32.065 -0.033 RESID 28 (R): N 120.415 120.415 120.796 -0.381 RESID 28 (R): HA 4.590 4.590 4.966 -0.376 RESID 28 (R): C 176.078 176.078 175.206 0.872 RESID 28 (R): CA 55.478 55.478 54.554 0.924 RESID 28 (R): CB 32.064 32.064 33.514 -1.450 RESID 28 (R): H 8.304 8.304 8.188 0.116 RESID 29 (Q): N 119.910 119.910 119.460 0.450 RESID 29 (Q): HA 4.607 4.607 4.689 -0.082 RESID 29 (Q): C 174.364 174.364 174.670 -0.306 RESID 29 (Q): CA 54.864 54.864 55.285 -0.421 RESID 29 (Q): CB 31.310 31.310 31.400 -0.090 RESID 29 (Q): H 8.740 8.740 9.088 -0.348 RESID 30 (I): N 122.866 122.866 126.639 -3.773 RESID 30 (I): HA 4.607 4.607 4.400 0.207 RESID 30 (I): C 175.085 175.085 174.947 0.138 RESID 30 (I): CA 59.582 59.582 60.676 -1.094 RESID 30 (I): CB 38.900 38.900 37.026 1.874 RESID 30 (I): H 8.423 8.423 9.018 -0.595 RESID 31 (A): N 131.578 131.578 131.038 0.540 RESID 31 (A): HA 4.580 4.580 4.687 -0.107 RESID 31 (A): C 174.794 174.794 176.090 -1.296 RESID 31 (A): CA 50.483 50.483 50.698 -0.215 RESID 31 (A): CB 23.290 23.290 21.398 1.892 RESID 31 (A): H 8.805 8.805 8.835 -0.030 RESID 32 (R): N 120.518 120.518 118.517 2.001 RESID 32 (R): HA 5.457 5.457 5.569 -0.112 RESID 32 (R): C 173.912 173.912 175.484 -1.572 RESID 32 (R): CA 54.364 54.364 54.508 -0.144 RESID 32 (R): CB 33.477 33.477 34.391 -0.913 RESID 32 (R): H 8.285 8.285 7.930 0.355 RESID 33 (Y): N 120.036 120.036 118.504 1.532 RESID 33 (Y): HA 5.015 5.015 5.216 -0.201 RESID 33 (Y): H 8.908 8.908 9.542 -0.634 RESID 34 (R): N 121.138 121.138 124.228 -3.090 RESID 34 (R): HA 5.830 5.830 5.161 0.669 RESID 34 (R): CA 54.008 54.008 54.670 -0.662 RESID 34 (R): CB 34.196 34.196 33.038 1.158 RESID 34 (R): H 8.932 8.932 9.157 -0.225 RESID 35 (T): N 119.525 119.525 118.909 0.616 RESID 35 (T): HA 5.060 5.060 4.599 0.461 RESID 35 (T): CA 61.364 61.364 60.544 0.820 RESID 35 (T): CB 70.537 70.537 70.210 0.327 RESID 35 (T): H 9.579 9.579 8.946 0.633 RESID 36 (D): N 120.847 120.847 119.788 1.059 RESID 36 (D): HA 4.492 4.492 4.588 -0.096 RESID 36 (D): C 176.203 176.203 176.837 -0.634 RESID 36 (D): CA 57.693 57.693 56.217 1.476 RESID 36 (D): CB 40.824 40.824 40.630 0.194 RESID 36 (D): H 9.591 9.591 8.965 0.626 RESID 37 (N): N 114.763 114.763 117.356 -2.593 RESID 37 (N): HA 4.717 4.717 4.749 -0.032 RESID 37 (N): C 176.169 176.169 176.191 -0.022 RESID 37 (N): CA 52.621 52.621 52.882 -0.261 RESID 37 (N): CB 37.567 37.567 38.537 -0.970 RESID 37 (N): H 7.840 7.840 7.786 0.054 RESID 38 (G): N 108.761 108.761 108.573 0.188 RESID 38 (G): C 174.400 174.400 174.205 0.195 RESID 38 (G): CA 45.100 45.100 45.266 -0.166 RESID 38 (G): H 8.529 8.529 7.871 0.658 RESID 39 (E): N 120.688 120.688 121.850 -1.162 RESID 39 (E): HA 4.123 4.123 4.185 -0.062 RESID 39 (E): C 174.240 174.240 175.929 -1.689 RESID 39 (E): CA 57.736 57.736 56.242 1.494 RESID 39 (E): CB 31.146 31.146 29.869 1.278 RESID 39 (E): H 7.169 7.169 7.959 -0.790 RESID 40 (E): N 118.428 118.428 124.515 -6.087 RESID 40 (E): HA 5.611 5.611 5.288 0.323 RESID 40 (E): C 175.971 175.971 175.527 0.444 RESID 40 (E): CA 54.260 54.260 55.236 -0.976 RESID 40 (E): CB 33.358 33.358 31.589 1.769 RESID 40 (E): H 7.904 7.904 8.539 -0.635 RESID 41 (F): N 119.780 119.780 123.088 -3.308 RESID 41 (F): HA 4.748 4.748 4.838 -0.090 RESID 41 (F): H 9.195 9.195 9.209 -0.014 RESID 42 (E): N 121.875 121.875 120.834 1.041 RESID 42 (E): HA 5.099 5.099 5.131 -0.032 RESID 42 (E): C 176.519 176.519 175.980 0.539 RESID 42 (E): CA 55.311 55.311 55.673 -0.362 RESID 42 (E): CB 31.526 31.526 31.304 0.222 RESID 42 (E): H 8.750 8.750 8.890 -0.140 RESID 43 (V): N 127.451 127.451 124.066 3.385 RESID 43 (V): HA 4.471 4.471 4.469 0.002 RESID 43 (V): CA 59.164 59.164 58.370 0.794 RESID 43 (V): CB 36.059 36.059 33.471 2.588 RESID 43 (V): H 9.404 9.404 9.197 0.207 RESID 44 (P): HA 5.188 5.188 4.809 0.379 RESID 44 (P): C 176.234 176.234 175.609 0.625 RESID 44 (P): CA 61.310 61.310 62.064 -0.754 RESID 44 (P): CB 32.386 32.386 31.590 0.796 RESID 45 (F): N 119.984 119.984 124.787 -4.803 RESID 45 (F): HA 4.597 4.597 4.597 -0.000 RESID 45 (F): H 8.904 8.904 8.967 -0.063 RESID 46 (A): N 123.127 123.127 126.280 -3.153 RESID 46 (A): HA 4.457 4.457 4.360 0.097 RESID 46 (A): C 178.306 178.306 178.239 0.067 RESID 46 (A): CA 52.310 52.310 51.224 1.085 RESID 46 (A): CB 19.768 19.768 20.283 -0.515 RESID 46 (A): H 8.698 8.698 8.424 0.274 RESID 47 (D): N 119.553 119.553 120.230 -0.677 RESID 47 (D): HA 4.317 4.317 4.366 -0.049 RESID 47 (D): C 175.925 175.925 177.035 -1.110 RESID 47 (D): CA 56.533 56.533 56.649 -0.116 RESID 47 (D): CB 40.999 40.999 40.985 0.014 RESID 47 (D): H 8.581 8.581 8.452 0.129 RESID 48 (D): N 115.591 115.591 118.131 -2.540 RESID 48 (D): HA 4.559 4.559 4.610 -0.051 RESID 48 (D): C 175.786 175.786 175.635 0.151 RESID 48 (D): CA 53.108 53.108 54.497 -1.389 RESID 48 (D): CB 40.032 40.032 41.189 -1.157 RESID 48 (D): H 8.267 8.267 8.465 -0.198 RESID 49 (A): N 122.557 122.557 121.121 1.436 RESID 49 (A): HA 4.372 4.372 4.654 -0.282 RESID 49 (A): C 177.382 177.382 175.068 2.314 RESID 49 (A): CA 52.025 52.025 51.405 0.620 RESID 49 (A): CB 20.826 20.826 21.936 -1.110 RESID 49 (A): H 7.406 7.406 7.571 -0.165 RESID 50 (E): N 120.785 120.785 119.010 1.775 RESID 50 (E): HA 4.223 4.223 4.442 -0.219 RESID 50 (E): C 175.524 175.524 175.397 0.127 RESID 50 (E): CA 55.425 55.425 54.142 1.283 RESID 50 (E): CB 30.153 30.153 32.675 -2.522 RESID 50 (E): H 8.220 8.220 8.413 -0.193 RESID 51 (I): N 127.057 127.057 124.897 2.160 RESID 51 (I): HA 3.512 3.512 3.175 0.337 RESID 51 (I): CA 57.945 57.945 58.071 -0.126 RESID 51 (I): CB 37.480 37.480 35.488 1.992 RESID 51 (I): H 8.182 8.182 8.296 -0.114 RESID 52 (P): HA 4.714 4.714 4.550 0.164 RESID 52 (P): C 177.921 177.921 178.463 -0.542 RESID 52 (P): CA 62.258 62.258 62.547 -0.289 RESID 52 (P): CB 32.985 32.985 32.866 0.119 RESID 53 (G): N 107.334 107.334 107.523 -0.189 RESID 53 (G): C 174.372 174.372 174.261 0.111 RESID 53 (G): CA 46.713 46.713 47.236 -0.523 RESID 53 (G): H 8.894 8.894 8.799 0.095 RESID 54 (T): N 110.577 110.577 108.509 2.068 RESID 54 (T): HA 5.668 5.668 5.089 0.579 RESID 54 (T): C 172.778 172.778 173.112 -0.334 RESID 54 (T): CA 59.297 59.297 60.130 -0.833 RESID 54 (T): CB 72.778 72.778 71.692 1.086 RESID 54 (T): H 7.669 7.669 7.634 0.035 RESID 55 (W): N 120.997 120.997 122.565 -1.568 RESID 55 (W): HA 4.450 4.450 4.830 -0.380 RESID 55 (W): C 174.283 174.283 173.715 0.568 RESID 55 (W): CA 56.208 56.208 56.883 -0.675 RESID 55 (W): CB 31.498 31.498 32.666 -1.168 RESID 55 (W): H 8.175 8.175 9.020 -0.845 RESID 56 (L): N 130.472 130.472 124.860 5.612 RESID 56 (L): HA 4.187 4.187 4.116 0.071 RESID 56 (L): C 175.164 175.164 176.129 -0.965 RESID 56 (L): CA 54.689 54.689 55.522 -0.833 RESID 56 (L): CB 39.940 39.940 41.912 -1.972 RESID 56 (L): H 7.372 7.372 7.782 -0.410 RESID 57 (C): N 125.569 125.569 123.066 2.503 RESID 57 (C): HA 4.304 4.304 4.589 -0.285 RESID 57 (C): CA 59.968 59.968 57.660 2.308 RESID 57 (C): CB 29.133 29.133 30.004 -0.871 RESID 57 (C): H 8.121 8.121 8.880 -0.759 RESID 58 (R): HA 3.998 3.998 3.872 0.126 RESID 58 (R): C 175.571 175.571 176.352 -0.781 RESID 58 (R): CA 58.250 58.250 58.644 -0.394 RESID 58 (R): CB 29.992 29.992 29.495 0.497 RESID 59 (N): N 114.999 114.999 116.421 -1.422 RESID 59 (N): HA 4.624 4.624 4.485 0.139 RESID 59 (N): C 175.929 175.929 176.181 -0.252 RESID 59 (N): CA 52.391 52.391 53.284 -0.893 RESID 59 (N): CB 37.672 37.672 38.438 -0.766 RESID 59 (N): H 6.928 6.928 6.983 -0.055 RESID 60 (G): N 107.329 107.329 106.352 0.977 RESID 60 (G): C 173.345 173.345 173.448 -0.103 RESID 60 (G): CA 45.277 45.277 45.129 0.148 RESID 60 (G): H 8.230 8.230 7.846 0.384 RESID 61 (M): N 118.228 118.228 118.899 -0.671 RESID 61 (M): HA 4.548 4.548 4.655 -0.107 RESID 61 (M): C 174.356 174.356 174.496 -0.140 RESID 61 (M): CA 54.209 54.209 52.937 1.272 RESID 61 (M): CB 35.036 35.036 35.739 -0.703 RESID 61 (M): H 7.399 7.399 7.461 -0.062 RESID 62 (E): N 121.898 121.898 123.876 -1.978 RESID 62 (E): HA 4.511 4.511 4.175 0.336 RESID 62 (E): CA 56.573 56.573 56.389 0.185 RESID 62 (E): CB 30.516 30.516 30.331 0.185 RESID 62 (E): H 8.736 8.736 8.802 -0.066 RESID 63 (G): N 116.874 116.874 115.414 1.460 RESID 63 (G): C 172.166 172.166 173.366 -1.200 RESID 63 (G): CA 44.281 44.281 44.481 -0.201 RESID 63 (G): H 9.780 9.780 8.727 1.053 RESID 64 (T): N 116.937 116.937 119.568 -2.631 RESID 64 (T): HA 5.059 5.059 4.866 0.193 RESID 64 (T): C 174.688 174.688 174.272 0.416 RESID 64 (T): CA 61.917 61.917 61.973 -0.056 RESID 64 (T): CB 70.939 70.939 71.305 -0.366 RESID 64 (T): H 8.816 8.816 8.857 -0.041 RESID 65 (L): N 129.791 129.791 130.637 -0.846 RESID 65 (L): HA 3.785 3.785 4.023 -0.238 RESID 65 (L): C 176.585 176.585 175.967 0.618 RESID 65 (L): CA 56.115 56.115 55.343 0.772 RESID 65 (L): CB 43.242 43.242 42.311 0.931 RESID 65 (L): H 8.185 8.185 8.523 -0.338 RESID 66 (I): N 127.678 127.678 122.847 4.831 RESID 66 (I): HA 4.128 4.128 4.672 -0.544 RESID 66 (I): C 175.698 175.698 174.318 1.380 RESID 66 (I): CA 60.945 60.945 58.594 2.351 RESID 66 (I): CB 38.591 38.591 41.524 -2.933 RESID 66 (I): H 8.712 8.712 8.344 0.368 RESID 67 (E): N 126.146 126.146 120.647 5.499 RESID 67 (E): HA 4.309 4.309 4.220 0.089 RESID 67 (E): C 176.557 176.557 175.686 0.871 RESID 67 (E): CA 56.551 56.551 56.736 -0.185 RESID 67 (E): CB 31.051 31.051 29.827 1.224 RESID 67 (E): H 8.389 8.389 8.485 -0.096 RESID 68 (G): N 109.660 109.660 112.174 -2.514 RESID 68 (G): C 173.461 173.461 173.994 -0.533 RESID 68 (G): CA 45.184 45.184 45.510 -0.326 RESID 68 (G): H 8.336 8.336 8.669 -0.333 RESID 69 (D): N 120.238 120.238 120.486 -0.248 RESID 69 (D): HA 4.626 4.626 4.805 -0.179 RESID 69 (D): C 175.943 175.943 175.123 0.820 RESID 69 (D): CA 54.172 54.172 53.912 0.260 RESID 69 (D): CB 41.340 41.340 43.009 -1.669 RESID 69 (D): H 8.230 8.230 8.046 0.184 RESID 70 (L): N 123.251 123.251 123.294 -0.043 RESID 70 (L): HA 4.617 4.617 4.379 0.238 RESID 70 (L): CA 52.960 52.960 53.377 -0.416 RESID 70 (L): CB 42.082 42.082 41.017 1.065 RESID 70 (L): H 8.119 8.119 7.836 0.283 RESID 71 (P): C 176.637 176.637 176.168 0.469 RESID 71 (P): CA 62.920 62.920 62.231 0.689 RESID 71 (P): CB 32.045 32.045 30.539 1.506 RESID 72 (E): N 121.854 121.854 119.100 2.754 RESID 72 (E): HA 4.536 4.536 4.016 0.520 RESID 72 (E): CA 54.700 54.700 56.371 -1.671 RESID 72 (E): CB 29.932 29.932 28.114 1.818 RESID 72 (E): H 8.292 8.292 7.808 0.484 RESID 73 (P): HA 4.432 4.432 4.428 0.004 RESID 73 (P): C 177.042 177.042 176.498 0.544 RESID 73 (P): CA 63.552 63.552 62.721 0.831 RESID 73 (P): CB 32.034 32.034 32.360 -0.326 RESID 74 (K): N 120.562 120.562 122.801 -2.239 RESID 74 (K): HA 4.284 4.284 4.131 0.153 RESID 74 (K): C 176.581 176.581 176.088 0.493 RESID 74 (K): CA 56.258 56.258 57.163 -0.905 RESID 74 (K): CB 32.876 32.876 32.647 0.229 RESID 74 (K): H 8.336 8.336 8.495 -0.159 RESID 75 (K): N 122.512 122.512 124.250 -1.738 RESID 75 (K): HA 4.358 4.358 4.453 -0.095 RESID 75 (K): CA 56.163 56.163 55.709 0.453 RESID 75 (K): CB 33.111 33.111 32.984 0.127 RESID 75 (K): H 8.208 8.208 8.367 -0.159 RESID 76 (V): N 121.638 121.638 114.509 7.129 RESID 76 (V): HA 4.116 4.116 4.374 -0.258 RESID 76 (V): C 175.802 175.802 174.168 1.634 RESID 76 (V): CA 62.002 62.002 61.028 0.974 RESID 76 (V): CB 33.053 33.053 33.931 -0.878 RESID 76 (V): H 8.076 8.076 7.617 0.460 RESID 77 (K): N 127.091 127.091 119.235 7.856 RESID 77 (K): HA 4.639 4.639 4.094 0.545 RESID 77 (K): CA 53.971 53.971 56.209 -2.237 RESID 77 (K): CB 32.666 32.666 30.990 1.676 RESID 77 (K): H 8.383 8.383 8.688 -0.305 RESID 79 (P): C 176.060 176.060 176.352 -0.292 RESID 79 (P): CA 63.267 63.267 63.217 0.050 RESID 79 (P): CB 31.907 31.907 32.332 -0.425 N HA C CA CB H RESID 3 (A): 4.215 -0.407 ----- 0.631 -0.366 0.396 RESID 4 (D): -0.107 -0.008 0.506 -1.326 -0.554 -0.750 RESID 5 (R): 3.499 -0.369 0.871 1.342 -1.897 0.368 RESID 6 (V): 1.664 0.397 0.334 -0.396 2.227 -1.017 RESID 7 (L): 11.528 0.439 0.517 -1.121 2.256 -0.008 RESID 8 (R): 3.310 -0.138 0.979 0.566 0.011 0.390 RESID 9 (G): 1.138 ----- -0.475 0.667 ----- 0.135 RESID 10 (S): 0.216 0.079 -0.847 0.859 0.287 0.426 RESID 11 (R): -1.870 0.075 -0.537 -0.549 0.473 -0.174 RESID 12 (L): 0.984 0.042 -1.390 -0.027 -0.506 0.744 RESID 13 (G): -4.971 ----- -0.650 0.292 ----- -0.603 RESID 14 (A): -1.793 -0.059 0.282 1.144 1.547 0.392 RESID 15 (V): 0.797 0.139 0.359 0.070 0.679 0.622 RESID 16 (S): 1.564 -0.181 1.088 0.331 0.802 -0.252 RESID 17 (Y): 3.806 -0.127 ----- ----- ----- 0.792 RESID 18 (E): -0.678 -0.030 0.798 -0.507 0.793 -0.395 RESID 19 (T): -5.368 -0.249 1.848 0.581 -0.635 -0.133 RESID 20 (D): 0.748 -0.247 1.239 0.678 -0.723 -0.089 RESID 21 (R): -1.306 -0.109 1.193 0.076 -1.206 -0.270 RESID 22 (N): 0.341 -0.109 ----- 0.259 -1.486 0.389 RESID 24 (D): 0.856 -0.033 -0.185 0.700 -0.371 -0.188 RESID 25 (L): -0.570 -0.377 -0.077 -0.736 1.198 -0.390 RESID 26 (A): -2.915 -0.161 ----- 0.336 -2.167 0.039 RESID 27 (P): ----- -0.145 1.045 0.212 -0.033 ----- RESID 28 (R): -0.381 -0.376 0.872 0.924 -1.450 0.116 RESID 29 (Q): 0.450 -0.082 -0.306 -0.421 -0.090 -0.348 RESID 30 (I): -3.773 0.207 0.138 -1.094 1.874 -0.595 RESID 31 (A): 0.540 -0.107 -1.296 -0.215 1.892 -0.030 RESID 32 (R): 2.001 -0.112 -1.572 -0.144 -0.913 0.355 RESID 33 (Y): 1.532 -0.201 ----- ----- ----- -0.634 RESID 34 (R): -3.090 0.669 ----- -0.662 1.158 -0.225 RESID 35 (T): 0.616 0.461 ----- 0.820 0.327 0.633 RESID 36 (D): 1.059 -0.096 -0.634 1.476 0.194 0.626 RESID 37 (N): -2.593 -0.032 -0.022 -0.261 -0.970 0.054 RESID 38 (G): 0.188 ----- 0.195 -0.166 ----- 0.658 RESID 39 (E): -1.162 -0.062 -1.689 1.494 1.278 -0.790 RESID 40 (E): -6.087 0.323 0.444 -0.976 1.769 -0.635 RESID 41 (F): -3.308 -0.090 ----- ----- ----- -0.014 RESID 42 (E): 1.041 -0.032 0.539 -0.362 0.222 -0.140 RESID 43 (V): 3.385 0.002 ----- 0.794 2.588 0.207 RESID 44 (P): ----- 0.379 0.625 -0.754 0.796 ----- RESID 45 (F): -4.803 -0.000 ----- ----- ----- -0.063 RESID 46 (A): -3.153 0.097 0.067 1.085 -0.515 0.274 RESID 47 (D): -0.677 -0.049 -1.110 -0.116 0.014 0.129 RESID 48 (D): -2.540 -0.051 0.151 -1.389 -1.157 -0.198 RESID 49 (A): 1.436 -0.282 2.314 0.620 -1.110 -0.165 RESID 50 (E): 1.775 -0.219 0.127 1.283 -2.522 -0.193 RESID 51 (I): 2.160 0.337 ----- -0.126 1.992 -0.114 RESID 52 (P): ----- 0.164 -0.542 -0.289 0.119 ----- RESID 53 (G): -0.189 ----- 0.111 -0.523 ----- 0.095 RESID 54 (T): 2.068 0.579 -0.334 -0.833 1.086 0.035 RESID 55 (W): -1.568 -0.380 0.568 -0.675 -1.168 -0.845 RESID 56 (L): 5.612 0.071 -0.965 -0.833 -1.972 -0.410 RESID 57 (C): 2.503 -0.285 ----- 2.308 -0.871 -0.759 RESID 58 (R): ----- 0.126 -0.781 -0.394 0.497 ----- RESID 59 (N): -1.422 0.139 -0.252 -0.893 -0.766 -0.055 RESID 60 (G): 0.977 ----- -0.103 0.148 ----- 0.384 RESID 61 (M): -0.671 -0.107 -0.140 1.272 -0.703 -0.062 RESID 62 (E): -1.978 0.336 ----- 0.185 0.185 -0.066 RESID 63 (G): 1.460 ----- -1.200 -0.201 ----- 1.053 RESID 64 (T): -2.631 0.193 0.416 -0.056 -0.366 -0.041 RESID 65 (L): -0.846 -0.238 0.618 0.772 0.931 -0.338 RESID 66 (I): 4.831 -0.544 1.380 2.351 -2.933 0.368 RESID 67 (E): 5.499 0.089 0.871 -0.185 1.224 -0.096 RESID 68 (G): -2.514 ----- -0.533 -0.326 ----- -0.333 RESID 69 (D): -0.248 -0.179 0.820 0.260 -1.669 0.184 RESID 70 (L): -0.043 0.238 ----- -0.416 1.065 0.283 RESID 71 (P): ----- ----- 0.469 0.689 1.506 ----- RESID 72 (E): 2.754 0.520 ----- -1.671 1.818 0.484 RESID 73 (P): ----- 0.004 0.544 0.831 -0.326 ----- RESID 74 (K): -2.239 0.153 0.493 -0.905 0.229 -0.159 RESID 75 (K): -1.738 -0.095 ----- 0.453 0.127 -0.159 RESID 76 (V): 7.129 -0.258 1.634 0.974 -0.878 0.460 RESID 77 (K): 7.856 0.545 ----- -2.237 1.676 -0.305 RESID 79 (P): ----- ----- -0.292 0.050 -0.425 ----- DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 68 Average Difference: -0.357 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 66 Average Difference: -0.003 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 59 Average Difference: -0.155 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 72 Average Difference: -0.078 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 64 Average Difference: -0.064 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 68 Average Difference: 0.014 +/- 0.430 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.901 1.439 RESID 2 (M): CA 56.327 56.327 56.532 -0.205 RESID 3 (A): N 124.076 124.076 122.435 1.641 RESID 3 (A): HA 4.281 4.281 4.691 -0.410 RESID 3 (A): CA 53.025 53.025 52.056 0.969 RESID 3 (A): CB 19.086 19.086 19.169 -0.083 RESID 3 (A): H 8.326 8.326 8.046 0.280 RESID 4 (D): N 118.673 118.673 120.136 -1.463 RESID 4 (D): HA 4.549 4.549 4.510 0.039 RESID 4 (D): C 176.499 176.499 176.365 0.134 RESID 4 (D): CA 54.797 54.797 55.197 -0.400 RESID 4 (D): CB 41.188 41.188 40.609 0.579 RESID 4 (D): H 8.049 8.049 8.476 -0.427 RESID 5 (R): N 120.383 120.383 117.681 2.702 RESID 5 (R): HA 4.308 4.308 4.092 0.216 RESID 5 (R): C 176.469 176.469 175.402 1.067 RESID 5 (R): CA 56.584 56.584 56.124 0.460 RESID 5 (R): CB 30.752 30.752 30.422 0.330 RESID 5 (R): H 8.058 8.058 8.018 0.040 RESID 6 (V): N 120.669 120.669 112.644 8.025 RESID 6 (V): HA 4.059 4.059 3.722 0.337 RESID 6 (V): C 176.285 176.285 174.439 1.846 RESID 6 (V): CA 62.747 62.747 63.386 -0.639 RESID 6 (V): CB 32.600 32.600 30.461 2.139 RESID 6 (V): H 8.020 8.020 8.304 -0.284 RESID 7 (L): N 125.547 125.547 120.558 4.989 RESID 7 (L): HA 4.362 4.362 4.267 0.095 RESID 7 (L): C 177.360 177.360 176.918 0.442 RESID 7 (L): CA 55.196 55.196 55.575 -0.379 RESID 7 (L): CB 42.304 42.304 42.083 0.221 RESID 7 (L): H 8.235 8.235 7.660 0.575 RESID 8 (R): N 121.734 121.734 124.018 -2.284 RESID 8 (R): HA 4.345 4.345 4.559 -0.214 RESID 8 (R): C 177.802 177.802 176.824 0.978 RESID 8 (R): CA 56.374 56.374 54.965 1.409 RESID 8 (R): CB 30.841 30.841 31.276 -0.435 RESID 8 (R): H 8.280 8.280 8.502 -0.222 RESID 9 (G): N 109.647 109.647 110.636 -0.989 RESID 9 (G): C 174.225 174.225 173.774 0.451 RESID 9 (G): CA 45.347 45.347 45.257 0.090 RESID 9 (G): H 8.354 8.354 8.729 -0.375 RESID 10 (S): N 115.620 115.620 114.508 1.112 RESID 10 (S): HA 4.475 4.475 4.593 -0.118 RESID 10 (S): C 174.691 174.691 173.612 1.079 RESID 10 (S): CA 58.446 58.446 57.149 1.297 RESID 10 (S): CB 64.049 64.049 64.440 -0.391 RESID 10 (S): H 8.185 8.185 7.649 0.536 RESID 11 (R): N 122.715 122.715 123.083 -0.368 RESID 11 (R): HA 4.383 4.383 4.385 -0.002 RESID 11 (R): C 176.278 176.278 175.593 0.685 RESID 11 (R): CA 56.181 56.181 56.140 0.041 RESID 11 (R): CB 30.590 30.590 29.017 1.573 RESID 11 (R): H 8.386 8.386 8.534 -0.148 RESID 12 (L): N 122.775 122.775 124.308 -1.533 RESID 12 (L): HA 4.371 4.371 4.282 0.089 RESID 12 (L): C 176.823 176.823 176.518 0.305 RESID 12 (L): CA 55.429 55.429 55.470 -0.041 RESID 12 (L): CB 42.347 42.347 42.703 -0.356 RESID 12 (L): H 8.217 8.217 8.073 0.144 RESID 13 (G): N 109.772 109.772 111.367 -1.595 RESID 13 (G): C 173.740 173.740 173.969 -0.229 RESID 13 (G): CA 45.250 45.250 44.171 1.079 RESID 13 (G): H 8.338 8.338 8.393 -0.055 RESID 14 (A): N 123.692 123.692 122.567 1.125 RESID 14 (A): HA 4.376 4.376 4.497 -0.121 RESID 14 (A): C 177.684 177.684 177.373 0.311 RESID 14 (A): CA 52.454 52.454 52.274 0.180 RESID 14 (A): CB 19.439 19.439 19.661 -0.222 RESID 14 (A): H 8.047 8.047 8.335 -0.288 RESID 15 (V): N 118.835 118.835 117.265 1.570 RESID 15 (V): HA 4.138 4.138 4.647 -0.509 RESID 15 (V): C 175.925 175.925 174.822 1.103 RESID 15 (V): CA 62.021 62.021 61.579 0.442 RESID 15 (V): CB 33.019 33.019 33.779 -0.760 RESID 15 (V): H 8.042 8.042 8.123 -0.081 RESID 16 (S): N 118.794 118.794 117.205 1.589 RESID 16 (S): HA 4.475 4.475 4.805 -0.330 RESID 16 (S): C 174.069 174.069 174.091 -0.022 RESID 16 (S): CA 57.828 57.828 57.253 0.575 RESID 16 (S): CB 64.013 64.013 65.007 -0.994 RESID 16 (S): H 8.219 8.219 8.101 0.118 RESID 17 (Y): N 122.260 122.260 123.075 -0.815 RESID 17 (Y): HA 4.652 4.652 4.959 -0.307 RESID 17 (Y): H 8.199 8.199 8.451 -0.252 RESID 18 (E): N 121.782 121.782 118.439 3.343 RESID 18 (E): HA 4.327 4.327 4.483 -0.156 RESID 18 (E): C 176.661 176.661 175.074 1.587 RESID 18 (E): CA 56.717 56.717 56.265 0.452 RESID 18 (E): CB 30.423 30.423 31.223 -0.800 RESID 18 (E): H 8.383 8.383 7.279 1.104 RESID 19 (T): N 114.132 114.132 115.495 -1.363 RESID 19 (T): HA 4.325 4.325 3.587 0.738 RESID 19 (T): C 174.397 174.397 172.766 1.631 RESID 19 (T): CA 62.085 62.085 62.700 -0.615 RESID 19 (T): CB 69.671 69.671 67.164 2.507 RESID 19 (T): H 8.079 8.079 7.419 0.660 RESID 20 (D): N 122.401 122.401 121.217 1.184 RESID 20 (D): HA 4.628 4.628 4.487 0.141 RESID 20 (D): C 176.376 176.376 176.329 0.047 RESID 20 (D): CA 54.433 54.433 54.442 -0.009 RESID 20 (D): CB 41.196 41.196 41.481 -0.285 RESID 20 (D): H 8.321 8.321 8.345 -0.024 RESID 21 (R): N 121.010 121.010 119.572 1.438 RESID 21 (R): HA 4.299 4.299 4.472 -0.173 RESID 21 (R): C 176.202 176.202 175.290 0.912 RESID 21 (R): CA 56.330 56.330 55.982 0.348 RESID 21 (R): CB 30.620 30.620 31.089 -0.469 RESID 21 (R): H 8.189 8.189 8.600 -0.411 RESID 22 (N): N 118.684 118.684 117.140 1.544 RESID 22 (N): HA 4.665 4.665 4.990 -0.325 RESID 22 (N): CA 53.427 53.427 53.377 0.050 RESID 22 (N): CB 38.740 38.740 40.671 -1.931 RESID 22 (N): H 8.373 8.373 8.462 -0.089 RESID 24 (D): N 120.787 120.787 121.235 -0.448 RESID 24 (D): HA 4.579 4.579 4.618 -0.039 RESID 24 (D): C 176.115 176.115 176.235 -0.120 RESID 24 (D): CA 54.648 54.648 53.645 1.003 RESID 24 (D): CB 41.104 41.104 42.088 -0.984 RESID 24 (D): H 8.309 8.309 8.472 -0.163 RESID 25 (L): N 121.597 121.597 122.371 -0.774 RESID 25 (L): HA 4.347 4.347 4.525 -0.178 RESID 25 (L): C 176.751 176.751 176.076 0.675 RESID 25 (L): CA 54.849 54.849 54.414 0.435 RESID 25 (L): CB 42.389 42.389 40.412 1.977 RESID 25 (L): H 8.070 8.070 8.508 -0.438 RESID 26 (A): N 125.667 125.667 125.628 0.039 RESID 26 (A): HA 4.580 4.580 4.765 -0.185 RESID 26 (A): CA 50.520 50.520 50.594 -0.074 RESID 26 (A): CB 18.271 18.271 20.523 -2.252 RESID 26 (A): H 8.084 8.084 7.858 0.226 RESID 27 (P): HA 4.445 4.445 4.572 -0.127 RESID 27 (P): C 176.611 176.611 175.311 1.300 RESID 27 (P): CA 63.123 63.123 63.364 -0.240 RESID 27 (P): CB 32.032 32.032 29.862 2.170 RESID 28 (R): N 120.415 120.415 119.337 1.078 RESID 28 (R): HA 4.590 4.590 5.164 -0.574 RESID 28 (R): C 176.078 176.078 175.250 0.828 RESID 28 (R): CA 55.478 55.478 54.188 1.290 RESID 28 (R): CB 32.064 32.064 34.044 -1.980 RESID 28 (R): H 8.304 8.304 8.009 0.295 RESID 29 (Q): N 119.910 119.910 119.606 0.304 RESID 29 (Q): HA 4.607 4.607 4.651 -0.044 RESID 29 (Q): C 174.364 174.364 174.789 -0.425 RESID 29 (Q): CA 54.864 54.864 55.207 -0.343 RESID 29 (Q): CB 31.310 31.310 31.471 -0.161 RESID 29 (Q): H 8.740 8.740 9.056 -0.316 RESID 30 (I): N 122.866 122.866 125.574 -2.708 RESID 30 (I): HA 4.607 4.607 4.415 0.192 RESID 30 (I): C 175.085 175.085 176.242 -1.157 RESID 30 (I): CA 59.582 59.582 60.975 -1.393 RESID 30 (I): CB 38.900 38.900 37.069 1.831 RESID 30 (I): H 8.423 8.423 8.655 -0.233 RESID 31 (A): N 131.578 131.578 131.670 -0.092 RESID 31 (A): HA 4.580 4.580 4.661 -0.081 RESID 31 (A): C 174.794 174.794 175.601 -0.807 RESID 31 (A): CA 50.483 50.483 50.739 -0.256 RESID 31 (A): CB 23.290 23.290 21.820 1.470 RESID 31 (A): H 8.805 8.805 8.877 -0.072 RESID 32 (R): N 120.518 120.518 119.222 1.296 RESID 32 (R): HA 5.457 5.457 5.548 -0.091 RESID 32 (R): C 173.912 173.912 175.499 -1.587 RESID 32 (R): CA 54.364 54.364 54.670 -0.306 RESID 32 (R): CB 33.477 33.477 33.814 -0.337 RESID 32 (R): H 8.285 8.285 8.609 -0.324 RESID 33 (Y): N 120.036 120.036 119.350 0.686 RESID 33 (Y): HA 5.015 5.015 5.246 -0.231 RESID 33 (Y): H 8.908 8.908 9.478 -0.570 RESID 34 (R): N 121.138 121.138 123.313 -2.175 RESID 34 (R): HA 5.830 5.830 5.212 0.618 RESID 34 (R): CA 54.008 54.008 54.472 -0.464 RESID 34 (R): CB 34.196 34.196 33.728 0.468 RESID 34 (R): H 8.932 8.932 9.200 -0.268 RESID 35 (T): N 119.525 119.525 119.616 -0.091 RESID 35 (T): HA 5.060 5.060 4.593 0.467 RESID 35 (T): CA 61.364 61.364 60.855 0.509 RESID 35 (T): CB 70.537 70.537 69.882 0.655 RESID 35 (T): H 9.579 9.579 8.921 0.657 RESID 36 (D): N 120.847 120.847 119.066 1.781 RESID 36 (D): HA 4.492 4.492 4.583 -0.091 RESID 36 (D): C 176.203 176.203 176.558 -0.355 RESID 36 (D): CA 57.693 57.693 56.145 1.548 RESID 36 (D): CB 40.824 40.824 40.834 -0.010 RESID 36 (D): H 9.591 9.591 8.703 0.888 RESID 37 (N): N 114.763 114.763 117.281 -2.518 RESID 37 (N): HA 4.717 4.717 4.812 -0.095 RESID 37 (N): C 176.169 176.169 176.123 0.046 RESID 37 (N): CA 52.621 52.621 52.106 0.515 RESID 37 (N): CB 37.567 37.567 38.846 -1.279 RESID 37 (N): H 7.840 7.840 7.616 0.224 RESID 38 (G): N 108.761 108.761 108.607 0.154 RESID 38 (G): C 174.400 174.400 174.599 -0.199 RESID 38 (G): CA 45.100 45.100 45.561 -0.461 RESID 38 (G): H 8.529 8.529 7.754 0.775 RESID 39 (E): N 120.688 120.688 122.037 -1.349 RESID 39 (E): HA 4.123 4.123 4.275 -0.152 RESID 39 (E): C 174.240 174.240 175.778 -1.538 RESID 39 (E): CA 57.736 57.736 55.740 1.996 RESID 39 (E): CB 31.146 31.146 30.099 1.047 RESID 39 (E): H 7.169 7.169 8.025 -0.856 RESID 40 (E): N 118.428 118.428 124.601 -6.173 RESID 40 (E): HA 5.611 5.611 5.183 0.428 RESID 40 (E): C 175.971 175.971 175.515 0.456 RESID 40 (E): CA 54.260 54.260 55.480 -1.220 RESID 40 (E): CB 33.358 33.358 31.497 1.861 RESID 40 (E): H 7.904 7.904 8.528 -0.624 RESID 41 (F): N 119.780 119.780 123.356 -3.576 RESID 41 (F): HA 4.748 4.748 4.907 -0.159 RESID 41 (F): H 9.195 9.195 9.185 0.010 RESID 42 (E): N 121.875 121.875 120.418 1.457 RESID 42 (E): HA 5.099 5.099 5.234 -0.135 RESID 42 (E): C 176.519 176.519 176.222 0.297 RESID 42 (E): CA 55.311 55.311 55.642 -0.331 RESID 42 (E): CB 31.526 31.526 31.411 0.115 RESID 42 (E): H 8.750 8.750 8.857 -0.106 RESID 43 (V): N 127.451 127.451 124.335 3.116 RESID 43 (V): HA 4.471 4.471 4.487 -0.016 RESID 43 (V): CA 59.164 59.164 58.768 0.396 RESID 43 (V): CB 36.059 36.059 33.637 2.422 RESID 43 (V): H 9.404 9.404 9.191 0.213 RESID 44 (P): HA 5.188 5.188 4.652 0.536 RESID 44 (P): C 176.234 176.234 175.709 0.525 RESID 44 (P): CA 61.310 61.310 62.591 -1.281 RESID 44 (P): CB 32.386 32.386 31.601 0.786 RESID 45 (F): N 119.984 119.984 124.946 -4.962 RESID 45 (F): HA 4.597 4.597 4.595 0.002 RESID 45 (F): H 8.904 8.904 9.008 -0.104 RESID 46 (A): N 123.127 123.127 125.811 -2.684 RESID 46 (A): HA 4.457 4.457 4.556 -0.099 RESID 46 (A): C 178.306 178.306 178.348 -0.042 RESID 46 (A): CA 52.310 52.310 50.910 1.400 RESID 46 (A): CB 19.768 19.768 20.393 -0.625 RESID 46 (A): H 8.698 8.698 8.337 0.361 RESID 47 (D): N 119.553 119.553 120.552 -0.999 RESID 47 (D): HA 4.317 4.317 4.363 -0.046 RESID 47 (D): C 175.925 175.925 176.833 -0.908 RESID 47 (D): CA 56.533 56.533 56.730 -0.197 RESID 47 (D): CB 40.999 40.999 41.131 -0.132 RESID 47 (D): H 8.581 8.581 8.654 -0.073 RESID 48 (D): N 115.591 115.591 116.798 -1.207 RESID 48 (D): HA 4.559 4.559 4.601 -0.042 RESID 48 (D): C 175.786 175.786 176.339 -0.553 RESID 48 (D): CA 53.108 53.108 54.291 -1.183 RESID 48 (D): CB 40.032 40.032 40.860 -0.828 RESID 48 (D): H 8.267 8.267 8.500 -0.233 RESID 49 (A): N 122.557 122.557 122.521 0.036 RESID 49 (A): HA 4.372 4.372 4.627 -0.255 RESID 49 (A): C 177.382 177.382 175.502 1.880 RESID 49 (A): CA 52.025 52.025 51.280 0.745 RESID 49 (A): CB 20.826 20.826 21.648 -0.822 RESID 49 (A): H 7.406 7.406 7.723 -0.317 RESID 50 (E): N 120.785 120.785 118.863 1.922 RESID 50 (E): HA 4.223 4.223 4.410 -0.187 RESID 50 (E): C 175.524 175.524 174.806 0.718 RESID 50 (E): CA 55.425 55.425 54.397 1.028 RESID 50 (E): CB 30.153 30.153 32.575 -2.422 RESID 50 (E): H 8.220 8.220 8.315 -0.095 RESID 51 (I): N 127.057 127.057 124.120 2.937 RESID 51 (I): HA 3.512 3.512 3.190 0.322 RESID 51 (I): CA 57.945 57.945 58.516 -0.571 RESID 51 (I): CB 37.480 37.480 35.720 1.760 RESID 51 (I): H 8.182 8.182 8.214 -0.032 RESID 52 (P): HA 4.714 4.714 4.565 0.149 RESID 52 (P): C 177.921 177.921 178.582 -0.661 RESID 52 (P): CA 62.258 62.258 62.561 -0.303 RESID 52 (P): CB 32.985 32.985 32.824 0.161 RESID 53 (G): N 107.334 107.334 107.837 -0.503 RESID 53 (G): C 174.372 174.372 174.313 0.059 RESID 53 (G): CA 46.713 46.713 47.060 -0.347 RESID 53 (G): H 8.894 8.894 8.902 -0.008 RESID 54 (T): N 110.577 110.577 109.603 0.974 RESID 54 (T): HA 5.668 5.668 5.101 0.567 RESID 54 (T): C 172.778 172.778 173.147 -0.369 RESID 54 (T): CA 59.297 59.297 60.737 -1.440 RESID 54 (T): CB 72.778 72.778 71.740 1.038 RESID 54 (T): H 7.669 7.669 7.665 0.004 RESID 55 (W): N 120.997 120.997 122.350 -1.353 RESID 55 (W): HA 4.450 4.450 4.697 -0.247 RESID 55 (W): C 174.283 174.283 174.146 0.137 RESID 55 (W): CA 56.208 56.208 56.928 -0.720 RESID 55 (W): CB 31.498 31.498 32.575 -1.077 RESID 55 (W): H 8.175 8.175 8.992 -0.817 RESID 56 (L): N 130.472 130.472 125.481 4.991 RESID 56 (L): HA 4.187 4.187 4.011 0.175 RESID 56 (L): C 175.164 175.164 176.423 -1.259 RESID 56 (L): CA 54.689 54.689 55.541 -0.852 RESID 56 (L): CB 39.940 39.940 42.084 -2.144 RESID 56 (L): H 7.372 7.372 7.717 -0.345 RESID 57 (C): N 125.569 125.569 122.850 2.719 RESID 57 (C): HA 4.304 4.304 4.573 -0.269 RESID 57 (C): CA 59.968 59.968 57.146 2.822 RESID 57 (C): CB 29.133 29.133 30.196 -1.063 RESID 57 (C): H 8.121 8.121 8.696 -0.575 RESID 58 (R): HA 3.998 3.998 3.782 0.216 RESID 58 (R): C 175.571 175.571 176.281 -0.710 RESID 58 (R): CA 58.250 58.250 58.803 -0.553 RESID 58 (R): CB 29.992 29.992 29.543 0.449 RESID 59 (N): N 114.999 114.999 116.056 -1.057 RESID 59 (N): HA 4.624 4.624 4.533 0.091 RESID 59 (N): C 175.929 175.929 175.940 -0.011 RESID 59 (N): CA 52.391 52.391 53.126 -0.735 RESID 59 (N): CB 37.672 37.672 38.342 -0.670 RESID 59 (N): H 6.928 6.928 6.951 -0.023 RESID 60 (G): N 107.329 107.329 106.311 1.018 RESID 60 (G): C 173.345 173.345 173.458 -0.113 RESID 60 (G): CA 45.277 45.277 45.104 0.173 RESID 60 (G): H 8.230 8.230 7.833 0.397 RESID 61 (M): N 118.228 118.228 120.229 -2.001 RESID 61 (M): HA 4.548 4.548 4.665 -0.117 RESID 61 (M): C 174.356 174.356 174.837 -0.481 RESID 61 (M): CA 54.209 54.209 52.775 1.434 RESID 61 (M): CB 35.036 35.036 35.218 -0.182 RESID 61 (M): H 7.399 7.399 7.482 -0.083 RESID 62 (E): N 121.898 121.898 123.365 -1.467 RESID 62 (E): HA 4.511 4.511 4.186 0.325 RESID 62 (E): CA 56.573 56.573 56.306 0.267 RESID 62 (E): CB 30.516 30.516 28.689 1.827 RESID 62 (E): H 8.736 8.736 8.766 -0.030 RESID 63 (G): N 116.874 116.874 113.644 3.230 RESID 63 (G): C 172.166 172.166 173.266 -1.100 RESID 63 (G): CA 44.281 44.281 44.463 -0.182 RESID 63 (G): H 9.780 9.780 8.675 1.105 RESID 64 (T): N 116.937 116.937 119.832 -2.895 RESID 64 (T): HA 5.059 5.059 4.858 0.201 RESID 64 (T): C 174.688 174.688 174.296 0.392 RESID 64 (T): CA 61.917 61.917 62.079 -0.162 RESID 64 (T): CB 70.939 70.939 71.206 -0.267 RESID 64 (T): H 8.816 8.816 8.897 -0.081 RESID 65 (L): N 129.791 129.791 130.599 -0.808 RESID 65 (L): HA 3.785 3.785 4.076 -0.291 RESID 65 (L): C 176.585 176.585 175.968 0.617 RESID 65 (L): CA 56.115 56.115 55.403 0.712 RESID 65 (L): CB 43.242 43.242 42.269 0.973 RESID 65 (L): H 8.185 8.185 8.564 -0.379 RESID 66 (I): N 127.678 127.678 123.397 4.281 RESID 66 (I): HA 4.128 4.128 4.611 -0.483 RESID 66 (I): C 175.698 175.698 174.639 1.059 RESID 66 (I): CA 60.945 60.945 58.680 2.265 RESID 66 (I): CB 38.591 38.591 40.896 -2.305 RESID 66 (I): H 8.712 8.712 8.189 0.523 RESID 67 (E): N 126.146 126.146 122.808 3.338 RESID 67 (E): HA 4.309 4.309 4.457 -0.148 RESID 67 (E): C 176.557 176.557 177.073 -0.516 RESID 67 (E): CA 56.551 56.551 56.066 0.485 RESID 67 (E): CB 31.051 31.051 30.872 0.179 RESID 67 (E): H 8.389 8.389 8.533 -0.143 RESID 68 (G): N 109.660 109.660 108.685 0.975 RESID 68 (G): C 173.461 173.461 173.962 -0.501 RESID 68 (G): CA 45.184 45.184 45.178 0.006 RESID 68 (G): H 8.336 8.336 8.552 -0.216 RESID 69 (D): N 120.238 120.238 118.118 2.120 RESID 69 (D): HA 4.626 4.626 4.474 0.152 RESID 69 (D): C 175.943 175.943 175.844 0.099 RESID 69 (D): CA 54.172 54.172 54.125 0.047 RESID 69 (D): CB 41.340 41.340 40.241 1.099 RESID 69 (D): H 8.230 8.230 7.765 0.465 RESID 70 (L): N 123.251 123.251 120.402 2.849 RESID 70 (L): HA 4.617 4.617 4.481 0.136 RESID 70 (L): CA 52.960 52.960 54.024 -1.064 RESID 70 (L): CB 42.082 42.082 41.092 0.990 RESID 70 (L): H 8.119 8.119 7.956 0.163 RESID 71 (P): C 176.637 176.637 176.050 0.587 RESID 71 (P): CA 62.920 62.920 62.544 0.376 RESID 71 (P): CB 32.045 32.045 29.799 2.246 RESID 72 (E): N 121.854 121.854 119.583 2.271 RESID 72 (E): HA 4.536 4.536 4.049 0.487 RESID 72 (E): CA 54.700 54.700 56.325 -1.625 RESID 72 (E): CB 29.932 29.932 27.965 1.967 RESID 72 (E): H 8.292 8.292 7.956 0.336 RESID 73 (P): HA 4.432 4.432 4.353 0.079 RESID 73 (P): C 177.042 177.042 177.639 -0.597 RESID 73 (P): CA 63.552 63.552 63.152 0.400 RESID 73 (P): CB 32.034 32.034 32.874 -0.840 RESID 74 (K): N 120.562 120.562 121.542 -0.980 RESID 74 (K): HA 4.284 4.284 4.261 0.023 RESID 74 (K): C 176.581 176.581 176.649 -0.068 RESID 74 (K): CA 56.258 56.258 56.642 -0.384 RESID 74 (K): CB 32.876 32.876 32.510 0.366 RESID 74 (K): H 8.336 8.336 8.311 0.025 RESID 75 (K): N 122.512 122.512 122.177 0.335 RESID 75 (K): HA 4.358 4.358 4.231 0.127 RESID 75 (K): CA 56.163 56.163 56.496 -0.333 RESID 75 (K): CB 33.111 33.111 32.774 0.337 RESID 75 (K): H 8.208 8.208 7.674 0.534 RESID 76 (V): N 121.638 121.638 118.348 3.290 RESID 76 (V): HA 4.116 4.116 4.504 -0.388 RESID 76 (V): C 175.802 175.802 175.386 0.416 RESID 76 (V): CA 62.002 62.002 61.365 0.637 RESID 76 (V): CB 33.053 33.053 33.446 -0.393 RESID 76 (V): H 8.076 8.076 8.072 0.004 RESID 77 (K): N 127.091 127.091 124.996 2.095 RESID 77 (K): HA 4.639 4.639 4.799 -0.160 RESID 77 (K): CA 53.971 53.971 53.556 0.415 RESID 77 (K): CB 32.666 32.666 33.268 -0.602 RESID 77 (K): H 8.383 8.383 8.655 -0.272 RESID 79 (P): C 176.060 176.060 176.753 -0.693 RESID 79 (P): CA 63.267 63.267 63.651 -0.384 RESID 79 (P): CB 31.907 31.907 32.342 -0.434 N HA C CA CB H RESID 3 (A): 1.641 -0.410 ----- 0.969 -0.083 0.280 RESID 4 (D): -1.463 0.039 0.134 -0.400 0.579 -0.427 RESID 5 (R): 2.702 0.216 1.067 0.460 0.330 0.040 RESID 6 (V): 8.025 0.337 1.846 -0.639 2.139 -0.284 RESID 7 (L): 4.989 0.095 0.442 -0.379 0.221 0.575 RESID 8 (R): -2.284 -0.214 0.978 1.409 -0.435 -0.222 RESID 9 (G): -0.989 ----- 0.451 0.090 ----- -0.375 RESID 10 (S): 1.112 -0.118 1.079 1.297 -0.391 0.536 RESID 11 (R): -0.368 -0.002 0.685 0.041 1.573 -0.148 RESID 12 (L): -1.533 0.089 0.305 -0.041 -0.356 0.144 RESID 13 (G): -1.595 ----- -0.229 1.079 ----- -0.055 RESID 14 (A): 1.125 -0.121 0.311 0.180 -0.222 -0.288 RESID 15 (V): 1.570 -0.509 1.103 0.442 -0.760 -0.081 RESID 16 (S): 1.589 -0.330 -0.022 0.575 -0.994 0.118 RESID 17 (Y): -0.815 -0.307 ----- ----- ----- -0.252 RESID 18 (E): 3.343 -0.156 1.587 0.452 -0.800 1.104 RESID 19 (T): -1.363 0.738 1.631 -0.615 2.507 0.660 RESID 20 (D): 1.184 0.141 0.047 -0.009 -0.285 -0.024 RESID 21 (R): 1.438 -0.173 0.912 0.348 -0.469 -0.411 RESID 22 (N): 1.544 -0.325 ----- 0.050 -1.931 -0.089 RESID 24 (D): -0.448 -0.039 -0.120 1.003 -0.984 -0.163 RESID 25 (L): -0.774 -0.178 0.675 0.435 1.977 -0.438 RESID 26 (A): 0.039 -0.185 ----- -0.074 -2.252 0.226 RESID 27 (P): ----- -0.127 1.300 -0.240 2.170 ----- RESID 28 (R): 1.078 -0.574 0.828 1.290 -1.980 0.295 RESID 29 (Q): 0.304 -0.044 -0.425 -0.343 -0.161 -0.316 RESID 30 (I): -2.708 0.192 -1.157 -1.393 1.831 -0.233 RESID 31 (A): -0.092 -0.081 -0.807 -0.256 1.470 -0.072 RESID 32 (R): 1.296 -0.091 -1.587 -0.306 -0.337 -0.324 RESID 33 (Y): 0.686 -0.231 ----- ----- ----- -0.570 RESID 34 (R): -2.175 0.618 ----- -0.464 0.468 -0.268 RESID 35 (T): -0.091 0.467 ----- 0.509 0.655 0.657 RESID 36 (D): 1.781 -0.091 -0.355 1.548 -0.010 0.888 RESID 37 (N): -2.518 -0.095 0.046 0.515 -1.279 0.224 RESID 38 (G): 0.154 ----- -0.199 -0.461 ----- 0.775 RESID 39 (E): -1.349 -0.152 -1.538 1.996 1.047 -0.856 RESID 40 (E): -6.173 0.428 0.456 -1.220 1.861 -0.624 RESID 41 (F): -3.576 -0.159 ----- ----- ----- 0.010 RESID 42 (E): 1.457 -0.135 0.297 -0.331 0.115 -0.106 RESID 43 (V): 3.116 -0.016 ----- 0.396 2.422 0.213 RESID 44 (P): ----- 0.536 0.525 -1.281 0.786 ----- RESID 45 (F): -4.962 0.002 ----- ----- ----- -0.104 RESID 46 (A): -2.684 -0.099 -0.042 1.400 -0.625 0.361 RESID 47 (D): -0.999 -0.046 -0.908 -0.197 -0.132 -0.073 RESID 48 (D): -1.207 -0.042 -0.553 -1.183 -0.828 -0.233 RESID 49 (A): 0.036 -0.255 1.880 0.745 -0.822 -0.317 RESID 50 (E): 1.922 -0.187 0.718 1.028 -2.422 -0.095 RESID 51 (I): 2.937 0.322 ----- -0.571 1.760 -0.032 RESID 52 (P): ----- 0.149 -0.661 -0.303 0.161 ----- RESID 53 (G): -0.503 ----- 0.059 -0.347 ----- -0.008 RESID 54 (T): 0.974 0.567 -0.369 -1.440 1.038 0.004 RESID 55 (W): -1.353 -0.247 0.137 -0.720 -1.077 -0.817 RESID 56 (L): 4.991 0.175 -1.259 -0.852 -2.144 -0.345 RESID 57 (C): 2.719 -0.269 ----- 2.822 -1.063 -0.575 RESID 58 (R): ----- 0.216 -0.710 -0.553 0.449 ----- RESID 59 (N): -1.057 0.091 -0.011 -0.735 -0.670 -0.023 RESID 60 (G): 1.018 ----- -0.113 0.173 ----- 0.397 RESID 61 (M): -2.001 -0.117 -0.481 1.434 -0.182 -0.083 RESID 62 (E): -1.467 0.325 ----- 0.267 1.827 -0.030 RESID 63 (G): 3.230 ----- -1.100 -0.182 ----- 1.105 RESID 64 (T): -2.895 0.201 0.392 -0.162 -0.267 -0.081 RESID 65 (L): -0.808 -0.291 0.617 0.712 0.973 -0.379 RESID 66 (I): 4.281 -0.483 1.059 2.265 -2.305 0.523 RESID 67 (E): 3.338 -0.148 -0.516 0.485 0.179 -0.143 RESID 68 (G): 0.975 ----- -0.501 0.006 ----- -0.216 RESID 69 (D): 2.120 0.152 0.099 0.047 1.099 0.465 RESID 70 (L): 2.849 0.136 ----- -1.064 0.990 0.163 RESID 71 (P): ----- ----- 0.587 0.376 2.246 ----- RESID 72 (E): 2.271 0.487 ----- -1.625 1.967 0.336 RESID 73 (P): ----- 0.079 -0.597 0.400 -0.840 ----- RESID 74 (K): -0.980 0.023 -0.068 -0.384 0.366 0.025 RESID 75 (K): 0.335 0.127 ----- -0.333 0.337 0.534 RESID 76 (V): 3.290 -0.388 0.416 0.637 -0.393 0.004 RESID 77 (K): 2.095 -0.160 ----- 0.415 -0.602 -0.272 RESID 79 (P): ----- ----- -0.693 -0.384 -0.434 ----- DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 68 Average Difference: -0.417 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 66 Average Difference: 0.010 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.830 ppm Count: 59 Average Difference: -0.154 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 72 Average Difference: -0.120 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 64 Average Difference: -0.109 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 68 Average Difference: -0.003 +/- 0.410 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (M): C 176.340 176.340 174.408 1.932 RESID 2 (M): CA 56.327 56.327 55.185 1.141 RESID 3 (A): N 124.076 124.076 123.086 0.990 RESID 3 (A): HA 4.281 4.281 4.670 -0.389 RESID 3 (A): CA 53.025 53.025 52.078 0.947 RESID 3 (A): CB 19.086 19.086 22.008 -2.922 RESID 3 (A): H 8.326 8.326 7.847 0.479 RESID 4 (D): N 118.673 118.673 119.022 -0.349 RESID 4 (D): HA 4.549 4.549 4.734 -0.185 RESID 4 (D): C 176.499 176.499 175.829 0.670 RESID 4 (D): CA 54.797 54.797 53.137 1.660 RESID 4 (D): CB 41.188 41.188 42.951 -1.763 RESID 4 (D): H 8.049 8.049 8.360 -0.311 RESID 5 (R): N 120.383 120.383 120.305 0.078 RESID 5 (R): HA 4.308 4.308 4.418 -0.110 RESID 5 (R): C 176.469 176.469 175.483 0.986 RESID 5 (R): CA 56.584 56.584 56.197 0.387 RESID 5 (R): CB 30.752 30.752 30.208 0.544 RESID 5 (R): H 8.058 8.058 8.164 -0.106 RESID 6 (V): N 120.669 120.669 118.834 1.835 RESID 6 (V): HA 4.059 4.059 4.161 -0.102 RESID 6 (V): C 176.285 176.285 174.560 1.725 RESID 6 (V): CA 62.747 62.747 60.641 2.106 RESID 6 (V): CB 32.600 32.600 34.884 -2.284 RESID 6 (V): H 8.020 8.020 7.326 0.694 RESID 7 (L): N 125.547 125.547 124.923 0.624 RESID 7 (L): HA 4.362 4.362 4.326 0.036 RESID 7 (L): C 177.360 177.360 177.308 0.052 RESID 7 (L): CA 55.196 55.196 55.151 0.045 RESID 7 (L): CB 42.304 42.304 42.178 0.126 RESID 7 (L): H 8.235 8.235 8.466 -0.231 RESID 8 (R): N 121.734 121.734 122.358 -0.624 RESID 8 (R): HA 4.345 4.345 4.441 -0.096 RESID 8 (R): C 177.802 177.802 176.486 1.316 RESID 8 (R): CA 56.374 56.374 56.152 0.222 RESID 8 (R): CB 30.841 30.841 30.979 -0.138 RESID 8 (R): H 8.280 8.280 8.371 -0.091 RESID 9 (G): N 109.647 109.647 109.700 -0.053 RESID 9 (G): C 174.225 174.225 173.528 0.697 RESID 9 (G): CA 45.347 45.347 45.026 0.321 RESID 9 (G): H 8.354 8.354 8.860 -0.506 RESID 10 (S): N 115.620 115.620 114.804 0.816 RESID 10 (S): HA 4.475 4.475 4.565 -0.090 RESID 10 (S): C 174.691 174.691 173.295 1.396 RESID 10 (S): CA 58.446 58.446 57.825 0.621 RESID 10 (S): CB 64.049 64.049 63.965 0.084 RESID 10 (S): H 8.185 8.185 8.372 -0.187 RESID 11 (R): N 122.715 122.715 122.358 0.357 RESID 11 (R): HA 4.383 4.383 4.716 -0.333 RESID 11 (R): C 176.278 176.278 175.033 1.245 RESID 11 (R): CA 56.181 56.181 55.306 0.875 RESID 11 (R): CB 30.590 30.590 32.142 -1.552 RESID 11 (R): H 8.386 8.386 8.589 -0.203 RESID 12 (L): N 122.775 122.775 127.282 -4.507 RESID 12 (L): HA 4.371 4.371 4.311 0.060 RESID 12 (L): C 176.823 176.823 177.430 -0.607 RESID 12 (L): CA 55.429 55.429 55.184 0.245 RESID 12 (L): CB 42.347 42.347 42.394 -0.047 RESID 12 (L): H 8.217 8.217 8.622 -0.405 RESID 13 (G): N 109.772 109.772 112.047 -2.275 RESID 13 (G): C 173.740 173.740 173.799 -0.059 RESID 13 (G): CA 45.250 45.250 45.216 0.034 RESID 13 (G): H 8.338 8.338 8.730 -0.392 RESID 14 (A): N 123.692 123.692 120.776 2.916 RESID 14 (A): HA 4.376 4.376 4.569 -0.193 RESID 14 (A): C 177.684 177.684 175.446 2.238 RESID 14 (A): CA 52.454 52.454 51.357 1.097 RESID 14 (A): CB 19.439 19.439 20.671 -1.232 RESID 14 (A): H 8.047 8.047 7.388 0.659 RESID 15 (V): N 118.835 118.835 116.362 2.473 RESID 15 (V): HA 4.138 4.138 4.294 -0.156 RESID 15 (V): C 175.925 175.925 174.886 1.039 RESID 15 (V): CA 62.021 62.021 62.019 0.002 RESID 15 (V): CB 33.019 33.019 33.314 -0.295 RESID 15 (V): H 8.042 8.042 8.129 -0.087 RESID 16 (S): N 118.794 118.794 116.316 2.478 RESID 16 (S): HA 4.475 4.475 4.548 -0.073 RESID 16 (S): C 174.069 174.069 172.943 1.126 RESID 16 (S): CA 57.828 57.828 58.161 -0.333 RESID 16 (S): CB 64.013 64.013 64.622 -0.609 RESID 16 (S): H 8.219 8.219 8.301 -0.082 RESID 17 (Y): N 122.260 122.260 121.374 0.886 RESID 17 (Y): HA 4.652 4.652 5.028 -0.376 RESID 17 (Y): H 8.199 8.199 7.975 0.224 RESID 18 (E): N 121.782 121.782 121.787 -0.005 RESID 18 (E): HA 4.327 4.327 4.218 0.109 RESID 18 (E): C 176.661 176.661 176.493 0.168 RESID 18 (E): CA 56.717 56.717 56.930 -0.213 RESID 18 (E): CB 30.423 30.423 29.831 0.592 RESID 18 (E): H 8.383 8.383 8.985 -0.602 RESID 19 (T): N 114.132 114.132 114.082 0.050 RESID 19 (T): HA 4.325 4.325 4.270 0.055 RESID 19 (T): C 174.397 174.397 173.734 0.663 RESID 19 (T): CA 62.085 62.085 62.541 -0.456 RESID 19 (T): CB 69.671 69.671 68.382 1.289 RESID 19 (T): H 8.079 8.079 8.075 0.004 RESID 20 (D): N 122.401 122.401 118.438 3.963 RESID 20 (D): HA 4.628 4.628 4.539 0.089 RESID 20 (D): C 176.376 176.376 176.024 0.352 RESID 20 (D): CA 54.433 54.433 54.482 -0.049 RESID 20 (D): CB 41.196 41.196 39.759 1.437 RESID 20 (D): H 8.321 8.321 8.777 -0.456 RESID 21 (R): N 121.010 121.010 118.989 2.021 RESID 21 (R): HA 4.299 4.299 4.410 -0.111 RESID 21 (R): C 176.202 176.202 175.892 0.310 RESID 21 (R): CA 56.330 56.330 55.515 0.815 RESID 21 (R): CB 30.620 30.620 30.550 0.070 RESID 21 (R): H 8.189 8.189 7.508 0.681 RESID 22 (N): N 118.684 118.684 120.571 -1.887 RESID 22 (N): HA 4.665 4.665 4.637 0.028 RESID 22 (N): CA 53.427 53.427 54.123 -0.696 RESID 22 (N): CB 38.740 38.740 39.274 -0.534 RESID 22 (N): H 8.373 8.373 8.366 0.007 RESID 24 (D): N 120.787 120.787 120.921 -0.134 RESID 24 (D): HA 4.579 4.579 4.145 0.434 RESID 24 (D): C 176.115 176.115 175.853 0.262 RESID 24 (D): CA 54.648 54.648 54.704 -0.056 RESID 24 (D): CB 41.104 41.104 40.886 0.218 RESID 24 (D): H 8.309 8.309 8.031 0.278 RESID 25 (L): N 121.597 121.597 122.284 -0.687 RESID 25 (L): HA 4.347 4.347 4.292 0.055 RESID 25 (L): C 176.751 176.751 175.652 1.099 RESID 25 (L): CA 54.849 54.849 54.392 0.457 RESID 25 (L): CB 42.389 42.389 40.388 2.001 RESID 25 (L): H 8.070 8.070 8.172 -0.102 RESID 26 (A): N 125.667 125.667 126.116 -0.449 RESID 26 (A): HA 4.580 4.580 4.753 -0.173 RESID 26 (A): CA 50.520 50.520 49.674 0.846 RESID 26 (A): CB 18.271 18.271 19.134 -0.863 RESID 26 (A): H 8.084 8.084 8.192 -0.108 RESID 27 (P): HA 4.445 4.445 4.781 -0.336 RESID 27 (P): C 176.611 176.611 175.593 1.018 RESID 27 (P): CA 63.123 63.123 62.809 0.314 RESID 27 (P): CB 32.032 32.032 31.466 0.566 RESID 28 (R): N 120.415 120.415 121.732 -1.317 RESID 28 (R): HA 4.590 4.590 5.111 -0.521 RESID 28 (R): C 176.078 176.078 175.045 1.033 RESID 28 (R): CA 55.478 55.478 54.122 1.356 RESID 28 (R): CB 32.064 32.064 34.270 -2.206 RESID 28 (R): H 8.304 8.304 8.117 0.187 RESID 29 (Q): N 119.910 119.910 118.932 0.978 RESID 29 (Q): HA 4.607 4.607 4.696 -0.089 RESID 29 (Q): C 174.364 174.364 174.393 -0.029 RESID 29 (Q): CA 54.864 54.864 54.937 -0.073 RESID 29 (Q): CB 31.310 31.310 32.321 -1.011 RESID 29 (Q): H 8.740 8.740 9.047 -0.307 RESID 30 (I): N 122.866 122.866 126.415 -3.549 RESID 30 (I): HA 4.607 4.607 4.425 0.182 RESID 30 (I): C 175.085 175.085 175.339 -0.254 RESID 30 (I): CA 59.582 59.582 59.397 0.185 RESID 30 (I): CB 38.900 38.900 35.935 2.965 RESID 30 (I): H 8.423 8.423 8.835 -0.412 RESID 31 (A): N 131.578 131.578 130.524 1.054 RESID 31 (A): HA 4.580 4.580 4.624 -0.044 RESID 31 (A): C 174.794 174.794 175.970 -1.176 RESID 31 (A): CA 50.483 50.483 50.788 -0.305 RESID 31 (A): CB 23.290 23.290 21.530 1.760 RESID 31 (A): H 8.805 8.805 8.918 -0.113 RESID 32 (R): N 120.518 120.518 118.820 1.698 RESID 32 (R): HA 5.457 5.457 5.580 -0.123 RESID 32 (R): C 173.912 173.912 175.390 -1.478 RESID 32 (R): CA 54.364 54.364 54.786 -0.422 RESID 32 (R): CB 33.477 33.477 34.245 -0.768 RESID 32 (R): H 8.285 8.285 8.519 -0.234 RESID 33 (Y): N 120.036 120.036 119.422 0.614 RESID 33 (Y): HA 5.015 5.015 5.240 -0.225 RESID 33 (Y): H 8.908 8.908 9.488 -0.580 RESID 34 (R): N 121.138 121.138 123.598 -2.460 RESID 34 (R): HA 5.830 5.830 5.185 0.645 RESID 34 (R): CA 54.008 54.008 54.621 -0.613 RESID 34 (R): CB 34.196 34.196 33.550 0.646 RESID 34 (R): H 8.932 8.932 9.229 -0.297 RESID 35 (T): N 119.525 119.525 120.129 -0.604 RESID 35 (T): HA 5.060 5.060 4.540 0.520 RESID 35 (T): CA 61.364 61.364 61.302 0.062 RESID 35 (T): CB 70.537 70.537 69.855 0.682 RESID 35 (T): H 9.579 9.579 8.921 0.658 RESID 36 (D): N 120.847 120.847 118.883 1.964 RESID 36 (D): HA 4.492 4.492 4.594 -0.102 RESID 36 (D): C 176.203 176.203 176.611 -0.408 RESID 36 (D): CA 57.693 57.693 56.172 1.521 RESID 36 (D): CB 40.824 40.824 40.847 -0.023 RESID 36 (D): H 9.591 9.591 8.686 0.905 RESID 37 (N): N 114.763 114.763 117.278 -2.515 RESID 37 (N): HA 4.717 4.717 4.814 -0.097 RESID 37 (N): C 176.169 176.169 176.117 0.052 RESID 37 (N): CA 52.621 52.621 52.081 0.540 RESID 37 (N): CB 37.567 37.567 38.863 -1.296 RESID 37 (N): H 7.840 7.840 7.605 0.235 RESID 38 (G): N 108.761 108.761 108.613 0.148 RESID 38 (G): C 174.400 174.400 174.599 -0.199 RESID 38 (G): CA 45.100 45.100 45.568 -0.468 RESID 38 (G): H 8.529 8.529 7.770 0.759 RESID 39 (E): N 120.688 120.688 121.983 -1.295 RESID 39 (E): HA 4.123 4.123 4.273 -0.150 RESID 39 (E): C 174.240 174.240 175.791 -1.551 RESID 39 (E): CA 57.736 57.736 55.824 1.912 RESID 39 (E): CB 31.146 31.146 30.109 1.037 RESID 39 (E): H 7.169 7.169 8.024 -0.855 RESID 40 (E): N 118.428 118.428 124.601 -6.173 RESID 40 (E): HA 5.611 5.611 5.246 0.365 RESID 40 (E): C 175.971 175.971 175.744 0.227 RESID 40 (E): CA 54.260 54.260 55.463 -1.203 RESID 40 (E): CB 33.358 33.358 31.610 1.748 RESID 40 (E): H 7.904 7.904 8.571 -0.667 RESID 41 (F): N 119.780 119.780 124.300 -4.520 RESID 41 (F): HA 4.748 4.748 4.925 -0.177 RESID 41 (F): H 9.195 9.195 9.179 0.016 RESID 42 (E): N 121.875 121.875 120.081 1.794 RESID 42 (E): HA 5.099 5.099 5.247 -0.148 RESID 42 (E): C 176.519 176.519 175.935 0.584 RESID 42 (E): CA 55.311 55.311 55.443 -0.132 RESID 42 (E): CB 31.526 31.526 31.280 0.246 RESID 42 (E): H 8.750 8.750 8.695 0.055 RESID 43 (V): N 127.451 127.451 125.198 2.253 RESID 43 (V): HA 4.471 4.471 4.555 -0.084 RESID 43 (V): CA 59.164 59.164 58.632 0.532 RESID 43 (V): CB 36.059 36.059 33.747 2.312 RESID 43 (V): H 9.404 9.404 9.080 0.324 RESID 44 (P): HA 5.188 5.188 4.690 0.498 RESID 44 (P): C 176.234 176.234 175.912 0.322 RESID 44 (P): CA 61.310 61.310 62.836 -1.526 RESID 44 (P): CB 32.386 32.386 31.851 0.535 RESID 45 (F): N 119.984 119.984 123.555 -3.571 RESID 45 (F): HA 4.597 4.597 4.696 -0.099 RESID 45 (F): H 8.904 8.904 9.080 -0.176 RESID 46 (A): N 123.127 123.127 125.753 -2.626 RESID 46 (A): HA 4.457 4.457 4.461 -0.004 RESID 46 (A): C 178.306 178.306 178.108 0.198 RESID 46 (A): CA 52.310 52.310 51.132 1.178 RESID 46 (A): CB 19.768 19.768 20.588 -0.820 RESID 46 (A): H 8.698 8.698 8.192 0.506 RESID 47 (D): N 119.553 119.553 119.973 -0.420 RESID 47 (D): HA 4.317 4.317 4.344 -0.027 RESID 47 (D): C 175.925 175.925 177.554 -1.629 RESID 47 (D): CA 56.533 56.533 56.974 -0.441 RESID 47 (D): CB 40.999 40.999 41.099 -0.100 RESID 47 (D): H 8.581 8.581 8.547 0.034 RESID 48 (D): N 115.591 115.591 118.582 -2.991 RESID 48 (D): HA 4.559 4.559 4.480 0.079 RESID 48 (D): C 175.786 175.786 176.133 -0.347 RESID 48 (D): CA 53.108 53.108 55.094 -1.986 RESID 48 (D): CB 40.032 40.032 41.061 -1.029 RESID 48 (D): H 8.267 8.267 8.590 -0.323 RESID 49 (A): N 122.557 122.557 121.450 1.107 RESID 49 (A): HA 4.372 4.372 4.648 -0.276 RESID 49 (A): C 177.382 177.382 174.908 2.474 RESID 49 (A): CA 52.025 52.025 51.069 0.956 RESID 49 (A): CB 20.826 20.826 21.321 -0.495 RESID 49 (A): H 7.406 7.406 7.712 -0.306 RESID 50 (E): N 120.785 120.785 116.746 4.039 RESID 50 (E): HA 4.223 4.223 4.452 -0.229 RESID 50 (E): C 175.524 175.524 174.818 0.706 RESID 50 (E): CA 55.425 55.425 54.759 0.666 RESID 50 (E): CB 30.153 30.153 31.970 -1.817 RESID 50 (E): H 8.220 8.220 8.362 -0.142 RESID 51 (I): N 127.057 127.057 121.168 5.889 RESID 51 (I): HA 3.512 3.512 3.477 0.035 RESID 51 (I): CA 57.945 57.945 57.504 0.441 RESID 51 (I): CB 37.480 37.480 35.961 1.519 RESID 51 (I): H 8.182 8.182 8.183 -0.001 RESID 52 (P): HA 4.714 4.714 4.592 0.122 RESID 52 (P): C 177.921 177.921 178.557 -0.636 RESID 52 (P): CA 62.258 62.258 62.431 -0.173 RESID 52 (P): CB 32.985 32.985 33.109 -0.124 RESID 53 (G): N 107.334 107.334 107.701 -0.367 RESID 53 (G): C 174.372 174.372 174.249 0.123 RESID 53 (G): CA 46.713 46.713 47.000 -0.287 RESID 53 (G): H 8.894 8.894 8.894 0.000 RESID 54 (T): N 110.577 110.577 108.647 1.930 RESID 54 (T): HA 5.668 5.668 5.086 0.582 RESID 54 (T): C 172.778 172.778 173.105 -0.327 RESID 54 (T): CA 59.297 59.297 60.169 -0.872 RESID 54 (T): CB 72.778 72.778 71.685 1.093 RESID 54 (T): H 7.669 7.669 7.642 0.027 RESID 55 (W): N 120.997 120.997 122.106 -1.109 RESID 55 (W): HA 4.450 4.450 4.659 -0.209 RESID 55 (W): C 174.283 174.283 174.108 0.175 RESID 55 (W): CA 56.208 56.208 56.948 -0.740 RESID 55 (W): CB 31.498 31.498 32.799 -1.301 RESID 55 (W): H 8.175 8.175 9.043 -0.868 RESID 56 (L): N 130.472 130.472 125.816 4.656 RESID 56 (L): HA 4.187 4.187 4.140 0.047 RESID 56 (L): C 175.164 175.164 176.526 -1.362 RESID 56 (L): CA 54.689 54.689 55.558 -0.869 RESID 56 (L): CB 39.940 39.940 42.289 -2.349 RESID 56 (L): H 7.372 7.372 7.696 -0.324 RESID 57 (C): N 125.569 125.569 125.877 -0.308 RESID 57 (C): HA 4.304 4.304 4.614 -0.310 RESID 57 (C): CA 59.968 59.968 57.569 2.398 RESID 57 (C): CB 29.133 29.133 30.197 -1.064 RESID 57 (C): H 8.121 8.121 8.808 -0.687 RESID 58 (R): HA 3.998 3.998 3.827 0.171 RESID 58 (R): C 175.571 175.571 176.487 -0.916 RESID 58 (R): CA 58.250 58.250 58.557 -0.307 RESID 58 (R): CB 29.992 29.992 29.655 0.337 RESID 59 (N): N 114.999 114.999 116.044 -1.045 RESID 59 (N): HA 4.624 4.624 4.549 0.075 RESID 59 (N): C 175.929 175.929 175.925 0.004 RESID 59 (N): CA 52.391 52.391 53.147 -0.756 RESID 59 (N): CB 37.672 37.672 38.367 -0.695 RESID 59 (N): H 6.928 6.928 6.931 -0.003 RESID 60 (G): N 107.329 107.329 106.328 1.001 RESID 60 (G): C 173.345 173.345 173.493 -0.148 RESID 60 (G): CA 45.277 45.277 45.084 0.193 RESID 60 (G): H 8.230 8.230 7.820 0.410 RESID 61 (M): N 118.228 118.228 119.151 -0.923 RESID 61 (M): HA 4.548 4.548 4.646 -0.098 RESID 61 (M): C 174.356 174.356 174.562 -0.206 RESID 61 (M): CA 54.209 54.209 52.960 1.249 RESID 61 (M): CB 35.036 35.036 35.574 -0.538 RESID 61 (M): H 7.399 7.399 7.448 -0.049 RESID 62 (E): N 121.898 121.898 124.207 -2.309 RESID 62 (E): HA 4.511 4.511 4.172 0.339 RESID 62 (E): CA 56.573 56.573 56.338 0.235 RESID 62 (E): CB 30.516 30.516 30.343 0.173 RESID 62 (E): H 8.736 8.736 8.780 -0.045 RESID 63 (G): N 116.874 116.874 115.544 1.330 RESID 63 (G): C 172.166 172.166 173.704 -1.538 RESID 63 (G): CA 44.281 44.281 44.608 -0.327 RESID 63 (G): H 9.780 9.780 8.794 0.986 RESID 64 (T): N 116.937 116.937 119.538 -2.601 RESID 64 (T): HA 5.059 5.059 4.805 0.254 RESID 64 (T): C 174.688 174.688 174.222 0.466 RESID 64 (T): CA 61.917 61.917 62.391 -0.474 RESID 64 (T): CB 70.939 70.939 71.178 -0.239 RESID 64 (T): H 8.816 8.816 8.897 -0.081 RESID 65 (L): N 129.791 129.791 131.043 -1.252 RESID 65 (L): HA 3.785 3.785 4.072 -0.287 RESID 65 (L): C 176.585 176.585 176.102 0.483 RESID 65 (L): CA 56.115 56.115 55.414 0.701 RESID 65 (L): CB 43.242 43.242 42.147 1.095 RESID 65 (L): H 8.185 8.185 8.587 -0.402 RESID 66 (I): N 127.678 127.678 123.569 4.109 RESID 66 (I): HA 4.128 4.128 4.606 -0.478 RESID 66 (I): C 175.698 175.698 174.422 1.276 RESID 66 (I): CA 60.945 60.945 58.790 2.155 RESID 66 (I): CB 38.591 38.591 40.781 -2.189 RESID 66 (I): H 8.712 8.712 8.049 0.663 RESID 67 (E): N 126.146 126.146 122.358 3.788 RESID 67 (E): HA 4.309 4.309 4.458 -0.149 RESID 67 (E): C 176.557 176.557 175.643 0.914 RESID 67 (E): CA 56.551 56.551 56.322 0.229 RESID 67 (E): CB 31.051 31.051 31.193 -0.142 RESID 67 (E): H 8.389 8.389 8.538 -0.149 RESID 68 (G): N 109.660 109.660 111.749 -2.089 RESID 68 (G): C 173.461 173.461 173.552 -0.091 RESID 68 (G): CA 45.184 45.184 45.754 -0.570 RESID 68 (G): H 8.336 8.336 8.748 -0.412 RESID 69 (D): N 120.238 120.238 121.368 -1.130 RESID 69 (D): HA 4.626 4.626 4.861 -0.235 RESID 69 (D): C 175.943 175.943 174.735 1.208 RESID 69 (D): CA 54.172 54.172 54.058 0.114 RESID 69 (D): CB 41.340 41.340 41.512 -0.172 RESID 69 (D): H 8.230 8.230 8.050 0.180 RESID 70 (L): N 123.251 123.251 124.605 -1.354 RESID 70 (L): HA 4.617 4.617 4.840 -0.223 RESID 70 (L): CA 52.960 52.960 52.505 0.455 RESID 70 (L): CB 42.082 42.082 44.994 -2.912 RESID 70 (L): H 8.119 8.119 8.137 -0.018 RESID 71 (P): C 176.637 176.637 176.194 0.443 RESID 71 (P): CA 62.920 62.920 62.646 0.274 RESID 71 (P): CB 32.045 32.045 29.840 2.205 RESID 72 (E): N 121.854 121.854 118.343 3.511 RESID 72 (E): HA 4.536 4.536 3.994 0.542 RESID 72 (E): CA 54.700 54.700 56.413 -1.713 RESID 72 (E): CB 29.932 29.932 27.918 2.014 RESID 72 (E): H 8.292 8.292 8.079 0.213 RESID 73 (P): HA 4.432 4.432 4.345 0.087 RESID 73 (P): C 177.042 177.042 176.300 0.742 RESID 73 (P): CA 63.552 63.552 62.909 0.643 RESID 73 (P): CB 32.034 32.034 32.309 -0.275 RESID 74 (K): N 120.562 120.562 119.756 0.806 RESID 74 (K): HA 4.284 4.284 4.113 0.171 RESID 74 (K): C 176.581 176.581 176.377 0.204 RESID 74 (K): CA 56.258 56.258 56.036 0.222 RESID 74 (K): CB 32.876 32.876 33.042 -0.166 RESID 74 (K): H 8.336 8.336 8.126 0.210 RESID 75 (K): N 122.512 122.512 121.710 0.802 RESID 75 (K): HA 4.358 4.358 4.213 0.145 RESID 75 (K): CA 56.163 56.163 56.581 -0.418 RESID 75 (K): CB 33.111 33.111 32.371 0.740 RESID 75 (K): H 8.208 8.208 8.358 -0.150 RESID 76 (V): N 121.638 121.638 119.545 2.093 RESID 76 (V): HA 4.116 4.116 4.611 -0.495 RESID 76 (V): C 175.802 175.802 174.662 1.140 RESID 76 (V): CA 62.002 62.002 61.020 0.982 RESID 76 (V): CB 33.053 33.053 34.177 -1.124 RESID 76 (V): H 8.076 8.076 7.976 0.100 RESID 77 (K): N 127.091 127.091 121.682 5.409 RESID 77 (K): HA 4.639 4.639 4.771 -0.132 RESID 77 (K): CA 53.971 53.971 54.454 -0.483 RESID 77 (K): CB 32.666 32.666 32.980 -0.314 RESID 77 (K): H 8.383 8.383 8.287 0.096 RESID 79 (P): C 176.060 176.060 176.385 -0.325 RESID 79 (P): CA 63.267 63.267 63.046 0.221 RESID 79 (P): CB 31.907 31.907 32.455 -0.547 N HA C CA CB H RESID 3 (A): 0.990 -0.389 ----- 0.947 -2.922 0.479 RESID 4 (D): -0.349 -0.185 0.670 1.660 -1.763 -0.311 RESID 5 (R): 0.078 -0.110 0.986 0.387 0.544 -0.106 RESID 6 (V): 1.835 -0.102 1.725 2.106 -2.284 0.694 RESID 7 (L): 0.624 0.036 0.052 0.045 0.126 -0.231 RESID 8 (R): -0.624 -0.096 1.316 0.222 -0.138 -0.091 RESID 9 (G): -0.053 ----- 0.697 0.321 ----- -0.506 RESID 10 (S): 0.816 -0.090 1.396 0.621 0.084 -0.187 RESID 11 (R): 0.357 -0.333 1.245 0.875 -1.552 -0.203 RESID 12 (L): -4.507 0.060 -0.607 0.245 -0.047 -0.405 RESID 13 (G): -2.275 ----- -0.059 0.034 ----- -0.392 RESID 14 (A): 2.916 -0.193 2.238 1.097 -1.232 0.659 RESID 15 (V): 2.473 -0.156 1.039 0.002 -0.295 -0.087 RESID 16 (S): 2.478 -0.073 1.126 -0.333 -0.609 -0.082 RESID 17 (Y): 0.886 -0.376 ----- ----- ----- 0.224 RESID 18 (E): -0.005 0.109 0.168 -0.213 0.592 -0.602 RESID 19 (T): 0.050 0.055 0.663 -0.456 1.289 0.004 RESID 20 (D): 3.963 0.089 0.352 -0.049 1.437 -0.456 RESID 21 (R): 2.021 -0.111 0.310 0.815 0.070 0.681 RESID 22 (N): -1.887 0.028 ----- -0.696 -0.534 0.007 RESID 24 (D): -0.134 0.434 0.262 -0.056 0.218 0.278 RESID 25 (L): -0.687 0.055 1.099 0.457 2.001 -0.102 RESID 26 (A): -0.449 -0.173 ----- 0.846 -0.863 -0.108 RESID 27 (P): ----- -0.336 1.018 0.314 0.566 ----- RESID 28 (R): -1.317 -0.521 1.033 1.356 -2.206 0.187 RESID 29 (Q): 0.978 -0.089 -0.029 -0.073 -1.011 -0.307 RESID 30 (I): -3.549 0.182 -0.254 0.185 2.965 -0.412 RESID 31 (A): 1.054 -0.044 -1.176 -0.305 1.760 -0.113 RESID 32 (R): 1.698 -0.123 -1.478 -0.422 -0.768 -0.234 RESID 33 (Y): 0.614 -0.225 ----- ----- ----- -0.580 RESID 34 (R): -2.460 0.645 ----- -0.613 0.646 -0.297 RESID 35 (T): -0.604 0.520 ----- 0.062 0.682 0.658 RESID 36 (D): 1.964 -0.102 -0.408 1.521 -0.023 0.905 RESID 37 (N): -2.515 -0.097 0.052 0.540 -1.296 0.235 RESID 38 (G): 0.148 ----- -0.199 -0.468 ----- 0.759 RESID 39 (E): -1.295 -0.150 -1.551 1.912 1.037 -0.855 RESID 40 (E): -6.173 0.365 0.227 -1.203 1.748 -0.667 RESID 41 (F): -4.520 -0.177 ----- ----- ----- 0.016 RESID 42 (E): 1.794 -0.148 0.584 -0.132 0.246 0.055 RESID 43 (V): 2.253 -0.084 ----- 0.532 2.312 0.324 RESID 44 (P): ----- 0.498 0.322 -1.526 0.535 ----- RESID 45 (F): -3.571 -0.099 ----- ----- ----- -0.176 RESID 46 (A): -2.626 -0.004 0.198 1.178 -0.820 0.506 RESID 47 (D): -0.420 -0.027 -1.629 -0.441 -0.100 0.034 RESID 48 (D): -2.991 0.079 -0.347 -1.986 -1.029 -0.323 RESID 49 (A): 1.107 -0.276 2.474 0.956 -0.495 -0.306 RESID 50 (E): 4.039 -0.229 0.706 0.666 -1.817 -0.142 RESID 51 (I): 5.889 0.035 ----- 0.441 1.519 -0.001 RESID 52 (P): ----- 0.122 -0.636 -0.173 -0.124 ----- RESID 53 (G): -0.367 ----- 0.123 -0.287 ----- 0.000 RESID 54 (T): 1.930 0.582 -0.327 -0.872 1.093 0.027 RESID 55 (W): -1.109 -0.209 0.175 -0.740 -1.301 -0.868 RESID 56 (L): 4.656 0.047 -1.362 -0.869 -2.349 -0.324 RESID 57 (C): -0.308 -0.310 ----- 2.398 -1.064 -0.687 RESID 58 (R): ----- 0.171 -0.916 -0.307 0.337 ----- RESID 59 (N): -1.045 0.075 0.004 -0.756 -0.695 -0.003 RESID 60 (G): 1.001 ----- -0.148 0.193 ----- 0.410 RESID 61 (M): -0.923 -0.098 -0.206 1.249 -0.538 -0.049 RESID 62 (E): -2.309 0.339 ----- 0.235 0.173 -0.045 RESID 63 (G): 1.330 ----- -1.538 -0.327 ----- 0.986 RESID 64 (T): -2.601 0.254 0.466 -0.474 -0.239 -0.081 RESID 65 (L): -1.252 -0.287 0.483 0.701 1.095 -0.402 RESID 66 (I): 4.109 -0.478 1.276 2.155 -2.189 0.663 RESID 67 (E): 3.788 -0.149 0.914 0.229 -0.142 -0.149 RESID 68 (G): -2.089 ----- -0.091 -0.570 ----- -0.412 RESID 69 (D): -1.130 -0.235 1.208 0.114 -0.172 0.180 RESID 70 (L): -1.354 -0.223 ----- 0.455 -2.912 -0.018 RESID 71 (P): ----- ----- 0.443 0.274 2.205 ----- RESID 72 (E): 3.511 0.542 ----- -1.713 2.014 0.213 RESID 73 (P): ----- 0.087 0.742 0.643 -0.275 ----- RESID 74 (K): 0.806 0.171 0.204 0.222 -0.166 0.210 RESID 75 (K): 0.802 0.145 ----- -0.418 0.740 -0.150 RESID 76 (V): 2.093 -0.495 1.140 0.982 -1.124 0.100 RESID 77 (K): 5.409 -0.132 ----- -0.483 -0.314 0.096 RESID 79 (P): ----- ----- -0.325 0.221 -0.547 ----- DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 68 Average Difference: -0.191 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 66 Average Difference: 0.030 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 59 Average Difference: -0.301 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 72 Average Difference: -0.203 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 64 Average Difference: 0.124 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 68 Average Difference: 0.028 +/- 0.405 ppm