For BMRB entry 18049: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 121.986 3.367 RESID 3 (A): HA 4.195 4.195 4.459 -0.264 RESID 3 (A): CA 49.578 49.578 51.765 -2.187 RESID 3 (A): CB 16.811 16.811 19.154 -2.343 RESID 3 (A): H 8.182 8.182 7.833 0.349 RESID 4 (A): N 124.707 124.707 129.132 -4.425 RESID 4 (A): HA 4.460 4.460 4.455 0.005 RESID 4 (A): CA 47.760 47.760 53.882 -6.122 RESID 4 (A): CB 15.798 15.798 17.097 -1.299 RESID 4 (A): H 8.151 8.151 8.770 -0.619 RESID 5 (P): HA 4.470 4.470 4.364 0.106 RESID 5 (P): CA 59.320 59.320 63.597 -4.277 RESID 5 (P): CB 29.800 29.800 31.824 -2.024 RESID 6 (K): N 121.400 121.400 115.092 6.308 RESID 6 (K): HA 4.263 4.263 3.977 0.286 RESID 6 (K): CA 52.630 52.630 58.053 -5.423 RESID 6 (K): CB 32.000 32.000 30.486 1.514 RESID 6 (K): H 8.230 8.230 8.704 -0.474 RESID 7 (C): N 128.995 128.995 116.899 12.096 RESID 7 (C): HA 4.114 4.114 4.966 -0.852 RESID 7 (C): CA 57.020 57.020 56.964 0.056 RESID 7 (C): CB 27.720 27.720 31.178 -3.458 RESID 7 (C): H 8.354 8.354 7.976 0.378 RESID 8 (N): N 127.325 127.325 121.556 5.769 RESID 8 (N): HA 4.705 4.705 4.547 0.158 RESID 8 (N): CA 51.910 51.910 55.172 -3.262 RESID 8 (N): CB 35.930 35.930 38.827 -2.897 RESID 8 (N): H 8.659 8.659 8.737 -0.078 RESID 9 (N): N 122.394 122.394 115.275 7.119 RESID 9 (N): HA 4.800 4.800 4.721 0.079 RESID 9 (N): CA 53.312 53.312 54.115 -0.803 RESID 9 (N): CB 37.875 37.875 39.193 -1.318 RESID 9 (N): H 9.861 9.861 7.795 2.066 RESID 10 (C): N 117.508 117.508 119.807 -2.299 RESID 10 (C): HA 4.705 4.705 4.337 0.368 RESID 10 (C): CA 56.350 56.350 60.597 -4.247 RESID 10 (C): CB 29.540 29.540 28.513 1.027 RESID 10 (C): H 8.814 8.814 7.955 0.859 RESID 11 (S): N 115.934 115.934 110.069 5.865 RESID 11 (S): HA 4.150 4.150 4.002 0.148 RESID 11 (S): CA 58.769 58.769 59.943 -1.174 RESID 11 (S): CB 59.635 59.635 62.399 -2.764 RESID 11 (S): H 7.821 7.821 8.736 -0.915 RESID 12 (Q): N 120.325 120.325 116.995 3.330 RESID 12 (Q): HA 4.361 4.361 4.365 -0.004 RESID 12 (Q): CA 52.870 52.870 55.735 -2.865 RESID 12 (Q): CB 27.913 27.913 30.377 -2.464 RESID 12 (Q): H 8.311 8.311 8.462 -0.151 RESID 13 (R): N 118.657 118.657 119.095 -0.438 RESID 13 (R): HA 4.368 4.368 4.601 -0.233 RESID 13 (R): CA 53.030 53.030 54.959 -1.929 RESID 13 (R): CB 32.300 32.300 32.069 0.231 RESID 13 (R): H 8.430 8.430 7.611 0.819 RESID 14 (G): N 107.015 107.015 106.641 0.374 RESID 14 (G): CA 42.730 42.730 45.628 -2.898 RESID 14 (G): H 8.706 8.706 8.223 0.482 RESID 15 (H): N 113.397 113.397 119.114 -5.717 RESID 15 (H): HA 4.600 4.600 4.679 -0.079 RESID 15 (H): CA 52.436 52.436 53.012 -0.576 RESID 15 (H): CB 27.887 27.887 27.773 0.114 RESID 15 (H): H 6.998 6.998 7.783 -0.785 RESID 16 (L): N 117.239 117.239 122.736 -5.497 RESID 16 (L): HA 4.585 4.585 4.297 0.288 RESID 16 (L): CA 50.529 50.529 54.897 -4.368 RESID 16 (L): CB 42.196 42.196 42.413 -0.217 RESID 16 (L): H 8.614 8.614 7.886 0.728 RESID 17 (K): N 122.561 122.561 121.226 1.335 RESID 17 (K): HA 4.780 4.780 3.949 0.831 RESID 17 (K): CA 57.764 57.764 59.351 -1.587 RESID 17 (K): CB 29.801 29.801 31.846 -2.045 RESID 17 (K): H 8.681 8.681 8.692 -0.011 RESID 18 (K): N 117.626 117.626 114.102 3.524 RESID 18 (K): HA 4.104 4.104 4.297 -0.193 RESID 18 (K): CA 55.819 55.819 57.812 -1.993 RESID 18 (K): CB 28.755 28.755 32.272 -3.517 RESID 18 (K): H 8.320 8.320 8.024 0.296 RESID 19 (D): N 118.071 118.071 121.986 -3.915 RESID 19 (D): HA 4.850 4.850 4.649 0.201 RESID 19 (D): CA 50.832 50.832 57.752 -6.920 RESID 19 (D): CB 39.900 39.900 41.618 -1.718 RESID 19 (D): H 7.770 7.770 8.095 -0.325 RESID 20 (C): N 123.265 123.265 119.665 3.600 RESID 20 (C): HA 3.702 3.702 4.142 -0.440 RESID 20 (C): CA 59.556 59.556 62.772 -3.216 RESID 20 (C): CB 28.496 28.496 25.424 3.072 RESID 20 (C): H 7.275 7.275 8.093 -0.818 RESID 21 (P): CA 58.900 58.900 63.883 -4.983 RESID 21 (P): CB 30.720 30.720 31.698 -0.978 RESID 22 (H): N 121.576 121.576 117.723 3.853 RESID 22 (H): CA 52.484 52.484 55.365 -2.881 RESID 22 (H): CB 27.833 27.833 31.046 -3.213 RESID 22 (H): H 7.882 7.882 7.878 0.004 RESID 23 (I): N 117.100 117.100 123.815 -6.715 RESID 23 (I): HA 4.170 4.170 4.248 -0.078 RESID 23 (I): CA 57.420 57.420 60.349 -2.929 RESID 23 (I): CB 36.980 36.980 35.411 1.569 RESID 23 (I): H 8.660 8.660 8.642 0.018 RESID 24 (I): N 126.524 126.524 124.715 1.809 RESID 24 (I): HA 3.950 3.950 4.073 -0.123 RESID 24 (I): CA 56.690 56.690 59.723 -3.033 RESID 24 (I): CB 37.176 37.176 38.280 -1.104 RESID 24 (I): H 8.486 8.486 7.914 0.572 RESID 25 (C): CA 56.014 56.014 59.677 -3.663 RESID 25 (C): CB 27.273 27.273 28.307 -1.034 RESID 26 (S): N 127.811 127.811 118.040 9.771 RESID 26 (S): HA 4.050 4.050 3.965 0.085 RESID 26 (S): CA 58.170 58.170 61.383 -3.213 RESID 26 (S): CB 60.523 60.523 63.359 -2.836 RESID 26 (S): H 9.491 9.491 8.902 0.589 RESID 27 (Y): N 124.378 124.378 115.691 8.687 RESID 27 (Y): HA 4.525 4.525 4.649 -0.124 RESID 27 (Y): CA 57.890 57.890 56.154 1.736 RESID 27 (Y): CB 37.093 37.093 38.757 -1.664 RESID 27 (Y): H 9.389 9.389 7.841 1.548 RESID 28 (C): N 126.900 126.900 118.977 7.923 RESID 28 (C): CA 55.921 55.921 62.259 -6.338 RESID 28 (C): CB 30.198 30.198 29.342 0.856 RESID 28 (C): H 8.490 8.490 7.649 0.841 RESID 29 (G): N 113.271 113.271 103.244 10.027 RESID 29 (G): CA 43.348 43.348 44.550 -1.202 RESID 29 (G): H 7.792 7.792 7.355 0.437 RESID 30 (A): N 124.805 124.805 120.872 3.933 RESID 30 (A): HA 4.119 4.119 5.029 -0.910 RESID 30 (A): CA 51.140 51.140 50.166 0.974 RESID 30 (A): CB 17.720 17.720 21.582 -3.862 RESID 30 (A): H 8.541 8.541 8.197 0.344 RESID 31 (T): N 118.352 118.352 118.776 -0.424 RESID 31 (T): CA 58.082 58.082 64.837 -6.755 RESID 31 (T): CB 67.072 67.072 68.456 -1.384 RESID 31 (T): H 8.544 8.544 9.134 -0.590 RESID 32 (D): N 123.222 123.222 119.078 4.144 RESID 32 (D): HA 4.043 4.043 4.502 -0.459 RESID 32 (D): CA 53.149 53.149 55.388 -2.239 RESID 32 (D): CB 36.447 36.447 41.232 -4.785 RESID 32 (D): H 9.768 9.768 8.262 1.506 RESID 33 (D): N 116.889 116.889 117.724 -0.835 RESID 33 (D): CA 53.320 53.320 54.791 -1.471 RESID 33 (D): CB 43.190 43.190 43.145 0.045 RESID 33 (D): H 8.111 8.111 7.895 0.216 RESID 34 (H): N 110.849 110.849 121.355 -10.506 RESID 34 (H): CA 53.190 53.190 57.892 -4.702 RESID 34 (H): CB 37.770 37.770 30.249 7.521 RESID 34 (H): H 6.959 6.959 8.047 -1.088 RESID 35 (Y): N 117.529 117.529 126.127 -8.598 RESID 35 (Y): CA 54.137 54.137 56.771 -2.634 RESID 35 (Y): CB 37.567 37.567 41.542 -3.975 RESID 35 (Y): H 8.813 8.813 8.096 0.717 RESID 36 (S): N 121.984 121.984 117.181 4.803 RESID 36 (S): CA 57.520 57.520 60.062 -2.542 RESID 36 (S): CB 59.800 59.800 62.805 -3.005 RESID 36 (S): H 8.518 8.518 7.547 0.971 RESID 37 (R): N 119.707 119.707 117.671 2.036 RESID 37 (R): CA 51.671 51.671 56.178 -4.507 RESID 37 (R): CB 27.093 27.093 30.192 -3.099 RESID 37 (R): H 7.963 7.963 7.631 0.332 RESID 38 (H): N 125.394 125.394 117.723 7.671 RESID 38 (H): CA 56.276 56.276 55.761 0.515 RESID 38 (H): H 7.443 7.443 8.013 -0.570 RESID 39 (C): HA 4.450 4.450 3.845 0.605 RESID 39 (C): CA 51.680 51.680 63.784 -12.104 RESID 39 (C): CB 28.240 28.240 26.587 1.653 RESID 40 (P): HA 4.310 4.310 4.365 -0.055 RESID 40 (P): CA 60.440 60.440 64.150 -3.710 RESID 40 (P): CB 30.300 30.300 30.997 -0.698 RESID 41 (K): N 121.400 121.400 116.773 4.627 RESID 41 (K): HA 4.079 4.079 4.349 -0.270 RESID 41 (K): CA 53.680 53.680 54.683 -1.003 RESID 41 (K): CB 29.641 29.641 31.561 -1.920 RESID 41 (K): H 8.650 8.650 7.870 0.780 RESID 42 (A): N 122.096 122.096 122.309 -0.213 RESID 42 (A): HA 3.519 3.519 4.439 -0.920 RESID 42 (A): CA 49.591 49.591 50.918 -1.327 RESID 42 (A): CB 16.456 16.456 20.476 -4.019 RESID 42 (A): H 7.201 7.201 7.130 0.071 RESID 43 (I): N 119.646 119.646 120.008 -0.362 RESID 43 (I): HA 3.731 3.731 3.830 -0.099 RESID 43 (I): CA 57.966 57.966 63.831 -5.865 RESID 43 (I): CB 35.977 35.977 38.369 -2.392 RESID 43 (I): H 7.086 7.086 8.096 -1.010 RESID 44 (Q): N 125.541 125.541 115.978 9.563 RESID 44 (Q): HA 4.432 4.432 4.379 0.053 RESID 44 (Q): CA 51.736 51.736 54.453 -2.717 RESID 44 (Q): CB 28.084 28.084 31.542 -3.458 RESID 44 (Q): H 7.980 7.980 7.708 0.272 RESID 45 (C): N 130.678 130.678 117.884 12.794 RESID 45 (C): HA 4.120 4.120 4.635 -0.515 RESID 45 (C): CA 57.330 57.330 58.651 -1.321 RESID 45 (C): CB 28.000 28.000 29.179 -1.179 RESID 45 (C): H 8.353 8.353 8.467 -0.114 RESID 46 (S): N 124.273 124.273 114.949 9.324 RESID 46 (S): HA 4.334 4.334 4.563 -0.229 RESID 46 (S): CA 56.923 56.923 57.165 -0.242 RESID 46 (S): CB 60.400 60.400 63.778 -3.377 RESID 46 (S): H 8.466 8.466 7.488 0.978 RESID 47 (K): N 127.929 127.929 120.423 7.506 RESID 47 (K): HA 4.360 4.360 4.113 0.247 RESID 47 (K): CA 56.320 56.320 57.822 -1.502 RESID 47 (K): CB 31.300 31.300 32.384 -1.084 RESID 47 (K): H 9.720 9.720 8.253 1.467 RESID 48 (C): HA 4.590 4.590 4.736 -0.146 RESID 48 (C): CA 51.500 51.500 55.952 -4.452 RESID 48 (C): CB 28.100 28.100 30.710 -2.610 RESID 48 (C): H 8.600 8.600 7.661 0.939 RESID 49 (D): HA 4.710 4.710 4.366 0.344 RESID 49 (D): CA 54.300 54.300 54.184 0.116 RESID 49 (D): CB 41.200 41.200 40.848 0.352 RESID 49 (D): H 8.830 8.830 8.159 0.671 RESID 50 (E): N 118.700 118.700 117.648 1.052 RESID 50 (E): HA 4.295 4.295 3.981 0.314 RESID 50 (E): CA 54.340 54.340 57.042 -2.702 RESID 50 (E): CB 28.500 28.500 29.211 -0.711 RESID 50 (E): H 8.226 8.226 8.328 -0.102 RESID 51 (V): N 118.593 118.593 115.238 3.355 RESID 51 (V): HA 4.273 4.273 4.144 0.129 RESID 51 (V): CA 59.380 59.380 64.322 -4.942 RESID 51 (V): CB 30.250 30.250 31.594 -1.344 RESID 51 (V): H 8.216 8.216 8.588 -0.372 RESID 52 (G): N 110.908 110.908 106.623 4.285 RESID 52 (G): CA 42.690 42.690 45.253 -2.563 RESID 52 (G): H 8.630 8.630 8.845 -0.215 RESID 53 (H): N 113.633 113.633 116.114 -2.481 RESID 53 (H): HA 4.590 4.590 4.594 -0.004 RESID 53 (H): CA 52.450 52.450 54.319 -1.869 RESID 53 (H): CB 28.040 28.040 31.256 -3.216 RESID 53 (H): H 6.855 6.855 7.695 -0.840 RESID 54 (Y): N 115.154 115.154 119.027 -3.873 RESID 54 (Y): HA 4.170 4.170 4.095 0.075 RESID 54 (Y): CA 53.800 53.800 58.353 -4.553 RESID 54 (Y): CB 36.629 36.629 38.652 -2.023 RESID 54 (Y): H 8.054 8.054 8.801 -0.747 RESID 55 (R): N 126.509 126.509 125.476 1.033 RESID 55 (R): HA 3.599 3.599 4.021 -0.422 RESID 55 (R): CA 55.823 55.823 57.173 -1.350 RESID 55 (R): CB 26.221 26.221 30.317 -4.096 RESID 55 (R): H 8.490 8.490 7.816 0.674 RESID 56 (S): N 116.450 116.450 116.054 0.396 RESID 56 (S): CA 56.523 56.523 59.187 -2.664 RESID 56 (S): CB 62.261 62.261 62.320 -0.059 RESID 56 (S): H 8.247 8.247 8.723 -0.477 RESID 57 (Q): N 124.678 124.678 113.970 10.708 RESID 57 (Q): HA 4.174 4.174 4.061 0.113 RESID 57 (Q): CA 53.610 53.610 56.058 -2.448 RESID 57 (Q): CB 27.060 27.060 26.290 0.770 RESID 57 (Q): H 8.702 8.702 8.034 0.668 RESID 58 (C): N 126.577 126.577 117.340 9.237 RESID 58 (C): HA 4.416 4.416 4.151 0.265 RESID 58 (C): CA 55.001 55.001 58.777 -3.776 RESID 58 (C): CB 31.080 31.080 26.504 4.576 RESID 58 (C): H 7.694 7.694 8.134 -0.440 RESID 62 (W): CA 59.791 59.791 56.654 3.136 RESID 62 (W): CB 27.411 27.411 29.508 -2.097 RESID 63 (K): N 121.641 121.641 122.525 -0.884 RESID 63 (K): CA 52.372 52.372 56.382 -4.010 RESID 63 (K): CB 27.792 27.792 32.312 -4.520 RESID 63 (K): H 8.033 8.033 8.575 -0.542 RESID 64 (K): N 111.775 111.775 116.075 -4.300 RESID 64 (K): CA 53.743 53.743 56.681 -2.938 RESID 64 (K): H 8.104 8.104 7.590 0.514 RESID 65 (V): N 122.037 122.037 120.208 1.829 RESID 65 (V): HA 4.040 4.040 3.865 0.175 RESID 65 (V): CA 59.290 59.290 62.179 -2.889 RESID 65 (V): CB 29.411 29.411 32.497 -3.086 RESID 65 (V): H 8.306 8.306 8.221 0.085 RESID 66 (Q): N 121.994 121.994 124.329 -2.335 RESID 66 (Q): CA 53.603 53.603 57.438 -3.835 RESID 66 (Q): CB 30.300 30.300 29.089 1.211 RESID 66 (Q): H 8.360 8.360 8.804 -0.444 RESID 67 (C): N 121.582 121.582 118.384 3.198 RESID 67 (C): HA 4.039 4.039 4.596 -0.557 RESID 67 (C): CA 59.215 59.215 58.924 0.291 RESID 67 (C): CB 30.532 30.532 29.322 1.210 RESID 67 (C): H 8.032 8.032 8.332 -0.300 RESID 68 (T): HA 4.046 4.046 4.394 -0.348 RESID 68 (T): CA 61.228 61.228 63.875 -2.647 RESID 68 (T): CB 65.371 65.371 69.137 -3.766 RESID 69 (L): N 124.335 124.335 120.432 3.903 RESID 69 (L): HA 4.382 4.382 4.347 0.035 RESID 69 (L): CA 54.429 54.429 56.412 -1.983 RESID 69 (L): CB 39.790 39.790 42.330 -2.540 RESID 69 (L): H 9.024 9.024 7.963 1.061 RESID 70 (C): N 118.876 118.876 115.360 3.516 RESID 70 (C): HA 4.336 4.336 4.532 -0.196 RESID 70 (C): CA 53.145 53.145 58.743 -5.598 RESID 70 (C): CB 29.863 29.863 28.569 1.294 RESID 70 (C): H 8.716 8.716 7.985 0.731 RESID 71 (K): N 122.961 122.961 116.481 6.480 RESID 71 (K): HA 4.167 4.167 3.858 0.309 RESID 71 (K): CA 53.835 53.835 58.684 -4.849 RESID 71 (K): CB 33.520 33.520 30.695 2.825 RESID 71 (K): H 8.505 8.505 8.594 -0.089 RESID 74 (K): CA 56.238 56.238 56.281 -0.043 RESID 74 (K): CB 31.243 31.243 32.912 -1.669 RESID 75 (H): N 111.915 111.915 117.856 -5.941 RESID 75 (H): HA 4.460 4.460 4.220 0.240 RESID 75 (H): CA 52.255 52.255 56.401 -4.146 RESID 75 (H): CB 28.700 28.700 28.932 -0.232 RESID 75 (H): H 6.732 6.732 8.352 -1.620 RESID 78 (E): N 118.980 118.980 117.146 1.834 RESID 78 (E): HA 4.010 4.010 4.185 -0.175 RESID 78 (E): CA 56.480 56.480 57.844 -1.364 RESID 78 (E): CB 34.350 34.350 29.473 4.877 RESID 78 (E): H 8.831 8.831 8.247 0.584 RESID 81 (P): HA 4.280 4.280 4.282 -0.002 RESID 81 (P): CA 61.512 61.512 64.079 -2.567 RESID 81 (P): CB 29.514 29.514 32.039 -2.525 RESID 82 (S): N 116.172 116.172 114.450 1.722 RESID 82 (S): HA 4.105 4.105 4.095 0.010 RESID 82 (S): CA 58.317 58.317 58.898 -0.581 RESID 82 (S): CB 60.104 60.104 61.714 -1.610 RESID 82 (S): H 8.684 8.684 8.230 0.454 RESID 83 (I): N 118.847 118.847 120.513 -1.666 RESID 83 (I): CA 59.168 59.168 59.407 -0.239 RESID 83 (I): CB 38.482 38.482 40.493 -2.011 RESID 83 (I): H 7.424 7.424 7.479 -0.055 RESID 84 (W): N 115.140 115.140 127.070 -11.930 RESID 84 (W): CA 54.593 54.593 58.232 -3.639 RESID 84 (W): CB 25.868 25.868 29.405 -3.537 RESID 84 (W): H 8.131 8.131 8.461 -0.330 RESID 85 (R): N 118.936 118.936 118.039 0.897 RESID 85 (R): CA 51.218 51.218 56.107 -4.889 RESID 85 (R): CB 29.330 29.330 29.803 -0.473 RESID 85 (R): H 7.884 7.884 7.821 0.063 RESID 86 (A): HA 3.970 3.970 4.110 -0.140 RESID 86 (A): CA 50.020 50.020 51.665 -1.645 RESID 86 (A): CB 16.400 16.400 19.858 -3.458 RESID 87 (Y): N 117.965 117.965 119.501 -1.536 RESID 87 (Y): HA 4.456 4.456 4.527 -0.071 RESID 87 (Y): CA 54.928 54.928 57.714 -2.786 RESID 87 (Y): CB 40.012 40.012 39.024 0.988 RESID 87 (Y): H 7.733 7.733 8.031 -0.298 RESID 89 (L): CA 55.641 55.641 55.004 0.637 RESID 89 (L): CB 36.799 36.799 41.156 -4.357 RESID 90 (V): N 118.969 118.969 114.690 4.279 RESID 90 (V): CA 59.110 59.110 60.496 -1.386 RESID 90 (V): CB 30.127 30.127 35.112 -4.985 RESID 90 (V): H 8.944 8.944 7.307 1.637 RESID 91 (D): N 127.947 127.947 119.454 8.493 RESID 91 (D): CA 49.968 49.968 54.941 -4.973 RESID 91 (D): CB 38.862 38.862 40.666 -1.804 RESID 91 (D): H 8.320 8.320 8.460 -0.140 RESID 92 (D): CA 52.018 52.018 54.113 -2.095 RESID 92 (D): CB 38.447 38.447 41.097 -2.650 RESID 93 (N): N 118.727 118.727 119.621 -0.894 RESID 93 (N): CA 51.153 51.153 53.715 -2.562 RESID 93 (N): CB 36.371 36.371 39.028 -2.656 RESID 93 (N): H 8.396 8.396 8.393 0.003 RESID 94 (E): N 120.824 120.824 122.049 -1.225 RESID 94 (E): CA 54.389 54.389 55.510 -1.121 RESID 94 (E): CB 27.270 27.270 31.502 -4.232 RESID 94 (E): H 8.266 8.266 8.341 -0.075 RESID 95 (K): N 121.079 121.079 120.789 0.290 RESID 95 (K): HA 4.156 4.156 4.636 -0.480 RESID 95 (K): CA 53.841 53.841 56.519 -2.678 RESID 95 (K): CB 30.173 30.173 33.767 -3.594 RESID 95 (K): H 8.055 8.055 8.500 -0.445 RESID 96 (A): N 124.103 124.103 124.161 -0.058 RESID 96 (A): HA 4.202 4.202 4.440 -0.238 RESID 96 (A): CA 49.727 49.727 51.493 -1.766 RESID 96 (A): CB 16.752 16.752 21.018 -4.266 RESID 96 (A): H 8.053 8.053 7.978 0.075 RESID 97 (K): N 121.893 121.893 118.110 3.783 RESID 97 (K): HA 4.885 4.885 4.195 0.690 RESID 97 (K): CA 51.459 51.459 56.472 -5.013 RESID 97 (K): H 8.091 8.091 8.270 -0.179 RESID 98 (P): HA 4.436 4.436 4.551 -0.115 RESID 98 (P): CA 60.025 60.025 63.016 -2.991 RESID 98 (P): CB 29.542 29.542 30.762 -1.220 RESID 99 (K): N 121.497 121.497 121.719 -0.222 RESID 99 (K): HA 4.365 4.365 4.529 -0.164 RESID 99 (K): CA 52.659 52.659 55.089 -2.430 RESID 99 (K): CB 31.973 31.973 35.470 -3.497 RESID 99 (K): H 8.241 8.241 8.264 -0.023 RESID 102 (P): HA 4.267 4.267 4.398 -0.131 RESID 102 (P): CA 61.403 61.403 62.687 -1.284 RESID 102 (P): CB 29.457 29.457 32.054 -2.597 RESID 103 (F): N 118.755 118.755 119.580 -0.825 RESID 103 (F): CA 56.059 56.059 57.706 -1.647 RESID 103 (F): H 8.675 8.675 7.887 0.788 RESID 105 (T): HA 4.630 4.630 4.446 0.184 RESID 105 (T): CA 59.356 59.356 61.443 -2.087 RESID 105 (T): CB 67.299 67.299 69.638 -2.339 RESID 106 (I): N 124.035 124.035 125.706 -1.671 RESID 106 (I): HA 4.631 4.631 4.341 0.290 RESID 106 (I): CA 57.730 57.730 60.697 -2.967 RESID 106 (I): CB 36.907 36.907 39.108 -2.201 RESID 106 (I): H 7.833 7.833 7.819 0.014 RESID 107 (Y): N 118.339 118.339 122.236 -3.897 RESID 107 (Y): HA 4.540 4.540 5.171 -0.631 RESID 107 (Y): CA 55.828 55.828 55.754 0.074 RESID 107 (Y): CB 37.240 37.240 36.123 1.117 RESID 107 (Y): H 8.925 8.925 7.789 1.136 RESID 108 (C): N 130.380 130.380 117.968 12.412 RESID 108 (C): HA 4.120 4.120 3.995 0.125 RESID 108 (C): CA 55.950 55.950 59.796 -3.846 RESID 108 (C): CB 27.900 27.900 25.679 2.221 RESID 108 (C): H 8.335 8.335 8.354 -0.019 RESID 109 (Y): N 126.618 126.618 117.493 9.125 RESID 109 (Y): HA 4.400 4.400 4.303 0.097 RESID 109 (Y): CA 56.270 56.270 60.438 -4.168 RESID 109 (Y): CB 34.500 34.500 37.241 -2.741 RESID 109 (Y): H 8.011 8.011 8.732 -0.721 RESID 110 (N): N 125.398 125.398 116.867 8.531 RESID 110 (N): HA 4.802 4.802 4.717 0.085 RESID 110 (N): CA 53.569 53.569 54.548 -0.979 RESID 110 (N): CB 37.922 37.922 40.220 -2.298 RESID 110 (N): H 9.284 9.284 8.034 1.250 RESID 111 (C): N 118.921 118.921 115.856 3.065 RESID 111 (C): HA 4.910 4.910 4.905 0.005 RESID 111 (C): CA 55.986 55.986 57.754 -1.768 RESID 111 (C): CB 30.172 30.172 29.911 0.261 RESID 111 (C): H 9.171 9.171 8.247 0.924 RESID 112 (G): N 114.064 114.064 108.933 5.131 RESID 112 (G): CA 43.281 43.281 45.481 -2.200 RESID 112 (G): H 7.840 7.840 7.417 0.423 RESID 113 (G): N 112.541 112.541 108.207 4.334 RESID 113 (G): CA 41.193 41.193 44.475 -3.283 RESID 113 (G): H 9.023 9.023 8.424 0.599 RESID 114 (K): N 119.130 119.130 120.376 -1.246 RESID 114 (K): HA 4.260 4.260 4.619 -0.359 RESID 114 (K): CA 52.750 52.750 56.204 -3.454 RESID 114 (K): CB 31.680 31.680 34.285 -2.605 RESID 114 (K): H 8.200 8.200 8.430 -0.230 RESID 115 (G): N 108.864 108.864 109.778 -0.914 RESID 115 (G): CA 43.073 43.073 45.337 -2.264 RESID 115 (G): H 8.501 8.501 8.436 0.065 RESID 116 (H): N 113.173 113.173 119.889 -6.716 RESID 116 (H): HA 4.431 4.431 4.349 0.082 RESID 116 (H): CA 52.400 52.400 55.444 -3.044 RESID 116 (H): CB 27.530 27.530 29.901 -2.371 RESID 116 (H): H 6.665 6.665 8.172 -1.507 RESID 117 (F): N 116.353 116.353 116.352 0.001 RESID 117 (F): HA 4.680 4.680 4.107 0.573 RESID 117 (F): CA 54.084 54.084 58.069 -3.986 RESID 117 (F): CB 38.264 38.264 35.884 2.380 RESID 117 (F): H 8.529 8.529 8.815 -0.286 RESID 118 (G): N 108.977 108.977 108.083 0.894 RESID 118 (G): CA 45.361 45.361 46.367 -1.006 RESID 118 (G): H 8.870 8.870 8.617 0.253 RESID 119 (D): N 117.997 117.997 120.188 -2.191 RESID 119 (D): HA 4.344 4.344 4.539 -0.195 RESID 119 (D): CA 53.504 53.504 55.652 -2.148 RESID 119 (D): CB 37.810 37.810 41.172 -3.362 RESID 119 (D): H 7.892 7.892 8.095 -0.203 RESID 120 (D): N 116.782 116.782 115.955 0.827 RESID 120 (D): HA 4.855 4.855 4.734 0.121 RESID 120 (D): CA 50.685 50.685 54.515 -3.830 RESID 120 (D): CB 40.199 40.199 42.852 -2.653 RESID 120 (D): H 7.730 7.730 8.002 -0.272 RESID 121 (C): N 125.836 125.836 123.731 2.105 RESID 121 (C): HA 4.780 4.780 4.509 0.271 RESID 121 (C): CA 56.067 56.067 58.976 -2.909 RESID 121 (C): CB 28.200 28.200 26.541 1.659 RESID 121 (C): H 7.667 7.667 8.177 -0.510 N HA C CA CB H RESID 4 (A): -4.425 0.005 ----- -6.122 -1.299 -0.619 RESID 5 (P): ----- 0.106 ----- -4.277 -2.024 ----- RESID 6 (K): 6.308 0.286 ----- -5.423 1.514 -0.474 RESID 7 (C): 12.096 -0.852 ----- 0.056 -3.458 0.378 RESID 8 (N): 5.769 0.158 ----- -3.262 -2.897 -0.078 RESID 9 (N): 7.119 0.079 ----- -0.803 -1.318 2.066 RESID 10 (C): -2.299 0.368 ----- -4.247 1.027 0.859 RESID 11 (S): 5.865 0.148 ----- -1.174 -2.764 -0.915 RESID 12 (Q): 3.330 -0.004 ----- -2.865 -2.464 -0.151 RESID 13 (R): -0.438 -0.233 ----- -1.929 0.231 0.819 RESID 14 (G): 0.374 ----- ----- -2.898 ----- 0.482 RESID 15 (H): -5.717 -0.079 ----- -0.576 0.114 -0.785 RESID 16 (L): -5.497 0.288 ----- -4.368 -0.217 0.728 RESID 17 (K): 1.335 0.831 ----- -1.587 -2.045 -0.011 RESID 18 (K): 3.524 -0.193 ----- -1.993 -3.517 0.296 RESID 19 (D): -3.915 0.201 ----- -6.920 -1.718 -0.325 RESID 20 (C): 3.600 -0.440 ----- -3.216 3.072 -0.818 RESID 21 (P): ----- ----- ----- -4.983 -0.978 ----- RESID 22 (H): 3.853 ----- ----- -2.881 -3.213 0.004 RESID 23 (I): -6.715 -0.078 ----- -2.929 1.569 0.018 RESID 24 (I): 1.809 -0.123 ----- -3.033 -1.104 0.572 RESID 25 (C): ----- ----- ----- -3.663 -1.034 ----- RESID 26 (S): 9.771 0.085 ----- -3.213 -2.836 0.589 RESID 27 (Y): 8.687 -0.124 ----- 1.736 -1.664 1.548 RESID 28 (C): 7.923 ----- ----- -6.338 0.856 0.841 RESID 29 (G): 10.027 ----- ----- -1.202 ----- 0.437 RESID 30 (A): 3.933 -0.910 ----- 0.974 -3.862 0.344 RESID 31 (T): -0.424 ----- ----- -6.755 -1.384 -0.590 RESID 32 (D): 4.144 -0.459 ----- -2.239 -4.785 1.506 RESID 33 (D): -0.835 ----- ----- -1.471 0.045 0.216 RESID 34 (H): -10.506 ----- ----- -4.702 7.521 -1.088 RESID 35 (Y): -8.598 ----- ----- -2.634 -3.975 0.717 RESID 36 (S): 4.803 ----- ----- -2.542 -3.005 0.971 RESID 37 (R): 2.036 ----- ----- -4.507 -3.099 0.332 RESID 38 (H): 7.671 ----- ----- 0.515 ----- -0.570 RESID 39 (C): ----- 0.605 ----- -12.104 1.653 ----- RESID 40 (P): ----- -0.055 ----- -3.710 -0.698 ----- RESID 41 (K): 4.627 -0.270 ----- -1.003 -1.920 0.780 RESID 42 (A): -0.213 -0.920 ----- -1.327 -4.019 0.071 RESID 43 (I): -0.362 -0.099 ----- -5.865 -2.392 -1.010 RESID 44 (Q): 9.563 0.053 ----- -2.717 -3.458 0.272 RESID 45 (C): 12.794 -0.515 ----- -1.321 -1.179 -0.114 RESID 46 (S): 9.324 -0.229 ----- -0.242 -3.377 0.978 RESID 47 (K): 7.506 0.247 ----- -1.502 -1.084 1.467 RESID 48 (C): ----- -0.146 ----- -4.452 -2.610 0.939 RESID 49 (D): ----- 0.344 ----- 0.116 0.352 0.671 RESID 50 (E): 1.052 0.314 ----- -2.702 -0.711 -0.102 RESID 51 (V): 3.355 0.129 ----- -4.942 -1.344 -0.372 RESID 52 (G): 4.285 ----- ----- -2.563 ----- -0.215 RESID 53 (H): -2.481 -0.004 ----- -1.869 -3.216 -0.840 RESID 54 (Y): -3.873 0.075 ----- -4.553 -2.023 -0.747 RESID 55 (R): 1.033 -0.422 ----- -1.350 -4.096 0.674 RESID 56 (S): 0.396 ----- ----- -2.664 -0.059 -0.477 RESID 57 (Q): 10.708 0.113 ----- -2.448 0.770 0.668 RESID 58 (C): 9.237 0.265 ----- -3.776 4.576 -0.440 RESID 62 (W): ----- ----- ----- 3.136 -2.097 ----- RESID 63 (K): -0.884 ----- ----- -4.010 -4.520 -0.542 RESID 64 (K): -4.300 ----- ----- -2.938 ----- 0.514 RESID 65 (V): 1.829 0.175 ----- -2.889 -3.086 0.085 RESID 66 (Q): -2.335 ----- ----- -3.835 1.211 -0.444 RESID 67 (C): 3.198 -0.557 ----- 0.291 1.210 -0.300 RESID 68 (T): ----- -0.348 ----- -2.647 -3.766 ----- RESID 69 (L): 3.903 0.035 ----- -1.983 -2.540 1.061 RESID 70 (C): 3.516 -0.196 ----- -5.598 1.294 0.731 RESID 71 (K): 6.480 0.309 ----- -4.849 2.825 -0.089 RESID 74 (K): ----- ----- ----- -0.043 -1.669 ----- RESID 75 (H): -5.941 0.240 ----- -4.146 -0.232 -1.620 RESID 78 (E): 1.834 -0.175 ----- -1.364 4.877 0.584 RESID 81 (P): ----- -0.002 ----- -2.567 -2.525 ----- RESID 82 (S): 1.722 0.010 ----- -0.581 -1.610 0.454 RESID 83 (I): -1.666 ----- ----- -0.239 -2.011 -0.055 RESID 84 (W): -11.930 ----- ----- -3.639 -3.537 -0.330 RESID 85 (R): 0.897 ----- ----- -4.889 -0.473 0.063 RESID 86 (A): ----- -0.140 ----- -1.645 -3.458 ----- RESID 87 (Y): -1.536 -0.071 ----- -2.786 0.988 -0.298 RESID 89 (L): ----- ----- ----- 0.637 -4.357 ----- RESID 90 (V): 4.279 ----- ----- -1.386 -4.985 1.637 RESID 91 (D): 8.493 ----- ----- -4.973 -1.804 -0.140 RESID 92 (D): ----- ----- ----- -2.095 -2.650 ----- RESID 93 (N): -0.894 ----- ----- -2.562 -2.656 0.003 RESID 94 (E): -1.225 ----- ----- -1.121 -4.232 -0.075 RESID 95 (K): 0.290 -0.480 ----- -2.678 -3.594 -0.445 RESID 96 (A): -0.058 -0.238 ----- -1.766 -4.266 0.075 RESID 97 (K): 3.783 0.690 ----- -5.013 ----- -0.179 RESID 98 (P): ----- -0.115 ----- -2.991 -1.220 ----- RESID 99 (K): -0.222 -0.164 ----- -2.430 -3.497 -0.023 RESID 102 (P): ----- -0.131 ----- -1.284 -2.597 ----- RESID 103 (F): -0.825 ----- ----- -1.647 ----- 0.788 RESID 105 (T): ----- 0.184 ----- -2.087 -2.339 ----- RESID 106 (I): -1.671 0.290 ----- -2.967 -2.201 0.014 RESID 107 (Y): -3.897 -0.631 ----- 0.074 1.117 1.136 RESID 108 (C): 12.412 0.125 ----- -3.846 2.221 -0.019 RESID 109 (Y): 9.125 0.097 ----- -4.168 -2.741 -0.721 RESID 110 (N): 8.531 0.085 ----- -0.979 -2.298 1.250 RESID 111 (C): 3.065 0.005 ----- -1.768 0.261 0.924 RESID 112 (G): 5.131 ----- ----- -2.200 ----- 0.423 RESID 113 (G): 4.334 ----- ----- -3.283 ----- 0.599 RESID 114 (K): -1.246 -0.359 ----- -3.454 -2.605 -0.230 RESID 115 (G): -0.914 ----- ----- -2.264 ----- 0.065 RESID 116 (H): -6.716 0.082 ----- -3.044 -2.371 -1.507 RESID 117 (F): 0.001 0.573 ----- -3.986 2.380 -0.286 RESID 118 (G): 0.894 ----- ----- -1.006 ----- 0.253 RESID 119 (D): -2.191 -0.195 ----- -2.148 -3.362 -0.203 RESID 120 (D): 0.827 0.121 ----- -3.830 -2.653 -0.272 RESID 121 (C): 2.105 0.271 ----- -2.909 1.659 -0.510 DATA CS_STAT_INFO N RMS: 5.486 ppm Count: 89 Average Difference: -1.945 +/- 5.158 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 86 Average Difference: 0.041 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.367 ppm Count: 106 Average Difference: 2.689 +/- 2.036 ppm DATA CS_STAT_INFO CB RMS: 2.688 ppm Count: 95 Average Difference: 1.408 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 91 Average Difference: -0.134 +/- 0.698 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 126.011 -0.658 RESID 3 (A): HA 4.195 4.195 4.368 -0.173 RESID 3 (A): CA 49.578 49.578 51.980 -2.402 RESID 3 (A): CB 16.811 16.811 17.499 -0.688 RESID 3 (A): H 8.182 8.182 8.637 -0.455 RESID 4 (A): N 124.707 124.707 126.463 -1.756 RESID 4 (A): HA 4.460 4.460 4.125 0.335 RESID 4 (A): CA 47.760 47.760 54.185 -6.425 RESID 4 (A): CB 15.798 15.798 16.959 -1.161 RESID 4 (A): H 8.151 8.151 8.029 0.122 RESID 5 (P): HA 4.470 4.470 4.356 0.114 RESID 5 (P): CA 59.320 59.320 63.315 -3.995 RESID 5 (P): CB 29.800 29.800 31.846 -2.046 RESID 6 (K): N 121.400 121.400 115.391 6.009 RESID 6 (K): HA 4.263 4.263 3.817 0.446 RESID 6 (K): CA 52.630 52.630 57.284 -4.654 RESID 6 (K): CB 32.000 32.000 31.415 0.585 RESID 6 (K): H 8.230 8.230 7.722 0.508 RESID 7 (C): N 128.995 128.995 118.255 10.740 RESID 7 (C): HA 4.114 4.114 4.252 -0.138 RESID 7 (C): CA 57.020 57.020 60.551 -3.531 RESID 7 (C): CB 27.720 27.720 28.442 -0.722 RESID 7 (C): H 8.354 8.354 8.102 0.252 RESID 8 (N): N 127.325 127.325 122.068 5.257 RESID 8 (N): HA 4.705 4.705 4.472 0.233 RESID 8 (N): CA 51.910 51.910 55.740 -3.830 RESID 8 (N): CB 35.930 35.930 38.424 -2.494 RESID 8 (N): H 8.659 8.659 8.835 -0.176 RESID 9 (N): N 122.394 122.394 116.379 6.015 RESID 9 (N): HA 4.800 4.800 4.658 0.142 RESID 9 (N): CA 53.312 53.312 53.070 0.242 RESID 9 (N): CB 37.875 37.875 39.098 -1.223 RESID 9 (N): H 9.861 9.861 8.203 1.658 RESID 10 (C): N 117.508 117.508 121.042 -3.534 RESID 10 (C): HA 4.705 4.705 4.389 0.316 RESID 10 (C): CA 56.350 56.350 59.887 -3.537 RESID 10 (C): CB 29.540 29.540 28.834 0.706 RESID 10 (C): H 8.814 8.814 7.909 0.905 RESID 11 (S): N 115.934 115.934 118.100 -2.166 RESID 11 (S): HA 4.150 4.150 4.614 -0.464 RESID 11 (S): CA 58.769 58.769 58.221 0.548 RESID 11 (S): CB 59.635 59.635 62.912 -3.277 RESID 11 (S): H 7.821 7.821 8.428 -0.607 RESID 12 (Q): N 120.325 120.325 122.043 -1.718 RESID 12 (Q): HA 4.361 4.361 4.669 -0.308 RESID 12 (Q): CA 52.870 52.870 54.148 -1.278 RESID 12 (Q): CB 27.913 27.913 31.924 -4.011 RESID 12 (Q): H 8.311 8.311 8.153 0.158 RESID 13 (R): N 118.657 118.657 120.432 -1.775 RESID 13 (R): HA 4.368 4.368 4.218 0.150 RESID 13 (R): CA 53.030 53.030 57.767 -4.737 RESID 13 (R): CB 32.300 32.300 30.357 1.943 RESID 13 (R): H 8.430 8.430 8.896 -0.466 RESID 14 (G): N 107.015 107.015 106.142 0.873 RESID 14 (G): CA 42.730 42.730 44.316 -1.587 RESID 14 (G): H 8.706 8.706 7.945 0.761 RESID 15 (H): N 113.397 113.397 114.359 -0.962 RESID 15 (H): HA 4.600 4.600 4.218 0.382 RESID 15 (H): CA 52.436 52.436 55.578 -3.142 RESID 15 (H): CB 27.887 27.887 27.858 0.029 RESID 15 (H): H 6.998 6.998 8.541 -1.543 RESID 16 (L): N 117.239 117.239 114.051 3.188 RESID 16 (L): HA 4.585 4.585 4.282 0.303 RESID 16 (L): CA 50.529 50.529 54.319 -3.790 RESID 16 (L): CB 42.196 42.196 41.918 0.278 RESID 16 (L): H 8.614 8.614 7.730 0.884 RESID 17 (K): N 122.561 122.561 121.289 1.272 RESID 17 (K): HA 4.780 4.780 3.908 0.872 RESID 17 (K): CA 57.764 57.764 59.346 -1.582 RESID 17 (K): CB 29.801 29.801 32.116 -2.315 RESID 17 (K): H 8.681 8.681 8.291 0.390 RESID 18 (K): N 117.626 117.626 114.726 2.900 RESID 18 (K): HA 4.104 4.104 4.197 -0.093 RESID 18 (K): CA 55.819 55.819 57.878 -2.059 RESID 18 (K): CB 28.755 28.755 32.235 -3.480 RESID 18 (K): H 8.320 8.320 8.029 0.291 RESID 19 (D): N 118.071 118.071 120.926 -2.855 RESID 19 (D): HA 4.850 4.850 4.729 0.121 RESID 19 (D): CA 50.832 50.832 57.372 -6.540 RESID 19 (D): CB 39.900 39.900 42.048 -2.148 RESID 19 (D): H 7.770 7.770 8.247 -0.477 RESID 20 (C): N 123.265 123.265 119.856 3.409 RESID 20 (C): HA 3.702 3.702 3.958 -0.256 RESID 20 (C): CA 59.556 59.556 62.778 -3.222 RESID 20 (C): CB 28.496 28.496 27.044 1.452 RESID 20 (C): H 7.275 7.275 8.215 -0.940 RESID 21 (P): CA 58.900 58.900 63.131 -4.231 RESID 21 (P): CB 30.720 30.720 31.755 -1.035 RESID 22 (H): N 121.576 121.576 120.441 1.135 RESID 22 (H): CA 52.484 52.484 56.517 -4.033 RESID 22 (H): CB 27.833 27.833 31.503 -3.670 RESID 22 (H): H 7.882 7.882 7.586 0.296 RESID 23 (I): N 117.100 117.100 123.552 -6.452 RESID 23 (I): HA 4.170 4.170 4.318 -0.148 RESID 23 (I): CA 57.420 57.420 60.602 -3.182 RESID 23 (I): CB 36.980 36.980 39.562 -2.583 RESID 23 (I): H 8.660 8.660 7.608 1.052 RESID 24 (I): N 126.524 126.524 126.617 -0.093 RESID 24 (I): HA 3.950 3.950 4.421 -0.471 RESID 24 (I): CA 56.690 56.690 60.083 -3.393 RESID 24 (I): CB 37.176 37.176 37.040 0.136 RESID 24 (I): H 8.486 8.486 8.709 -0.223 RESID 25 (C): CA 56.014 56.014 60.369 -4.355 RESID 25 (C): CB 27.273 27.273 26.000 1.273 RESID 26 (S): N 127.811 127.811 112.761 15.050 RESID 26 (S): HA 4.050 4.050 4.203 -0.153 RESID 26 (S): CA 58.170 58.170 58.908 -0.738 RESID 26 (S): CB 60.523 60.523 62.982 -2.459 RESID 26 (S): H 9.491 9.491 8.350 1.141 RESID 27 (Y): N 124.378 124.378 116.152 8.226 RESID 27 (Y): HA 4.525 4.525 4.283 0.242 RESID 27 (Y): CA 57.890 57.890 58.763 -0.873 RESID 27 (Y): CB 37.093 37.093 37.129 -0.036 RESID 27 (Y): H 9.389 9.389 8.205 1.184 RESID 28 (C): N 126.900 126.900 116.198 10.702 RESID 28 (C): CA 55.921 55.921 59.128 -3.207 RESID 28 (C): CB 30.198 30.198 29.504 0.694 RESID 28 (C): H 8.490 8.490 8.160 0.330 RESID 29 (G): N 113.271 113.271 106.472 6.799 RESID 29 (G): CA 43.348 43.348 44.478 -1.130 RESID 29 (G): H 7.792 7.792 7.087 0.705 RESID 30 (A): N 124.805 124.805 121.629 3.176 RESID 30 (A): HA 4.119 4.119 4.526 -0.407 RESID 30 (A): CA 51.140 51.140 51.694 -0.555 RESID 30 (A): CB 17.720 17.720 19.722 -2.002 RESID 30 (A): H 8.541 8.541 8.358 0.183 RESID 31 (T): N 118.352 118.352 111.921 6.431 RESID 31 (T): CA 58.082 58.082 63.043 -4.961 RESID 31 (T): CB 67.072 67.072 69.114 -2.042 RESID 31 (T): H 8.544 8.544 8.239 0.305 RESID 32 (D): N 123.222 123.222 119.975 3.247 RESID 32 (D): HA 4.043 4.043 4.679 -0.636 RESID 32 (D): CA 53.149 53.149 55.014 -1.865 RESID 32 (D): CB 36.447 36.447 41.181 -4.734 RESID 32 (D): H 9.768 9.768 7.956 1.812 RESID 33 (D): N 116.889 116.889 118.837 -1.948 RESID 33 (D): CA 53.320 53.320 54.245 -0.925 RESID 33 (D): CB 43.190 43.190 40.559 2.631 RESID 33 (D): H 8.111 8.111 8.446 -0.335 RESID 34 (H): N 110.849 110.849 118.921 -8.072 RESID 34 (H): CA 53.190 53.190 57.398 -4.207 RESID 34 (H): CB 37.770 37.770 29.975 7.795 RESID 34 (H): H 6.959 6.959 7.809 -0.850 RESID 35 (Y): N 117.529 117.529 125.557 -8.028 RESID 35 (Y): CA 54.137 54.137 56.806 -2.669 RESID 35 (Y): CB 37.567 37.567 41.052 -3.485 RESID 35 (Y): H 8.813 8.813 7.961 0.852 RESID 36 (S): N 121.984 121.984 120.158 1.826 RESID 36 (S): CA 57.520 57.520 59.820 -2.300 RESID 36 (S): CB 59.800 59.800 62.994 -3.194 RESID 36 (S): H 8.518 8.518 7.956 0.562 RESID 37 (R): N 119.707 119.707 120.220 -0.513 RESID 37 (R): CA 51.671 51.671 57.578 -5.907 RESID 37 (R): CB 27.093 27.093 30.317 -3.224 RESID 37 (R): H 7.963 7.963 7.432 0.531 RESID 38 (H): N 125.394 125.394 116.653 8.741 RESID 38 (H): CA 56.276 56.276 56.445 -0.169 RESID 38 (H): H 7.443 7.443 7.503 -0.060 RESID 39 (C): HA 4.450 4.450 4.009 0.441 RESID 39 (C): CA 51.680 51.680 64.815 -13.135 RESID 39 (C): CB 28.240 28.240 25.840 2.400 RESID 40 (P): HA 4.310 4.310 4.609 -0.299 RESID 40 (P): CA 60.440 60.440 64.363 -3.923 RESID 40 (P): CB 30.300 30.300 31.750 -1.450 RESID 41 (K): N 121.400 121.400 119.402 1.998 RESID 41 (K): HA 4.079 4.079 4.363 -0.284 RESID 41 (K): CA 53.680 53.680 56.186 -2.506 RESID 41 (K): CB 29.641 29.641 31.204 -1.563 RESID 41 (K): H 8.650 8.650 8.141 0.509 RESID 42 (A): N 122.096 122.096 122.394 -0.298 RESID 42 (A): HA 3.519 3.519 4.467 -0.948 RESID 42 (A): CA 49.591 49.591 52.637 -3.046 RESID 42 (A): CB 16.456 16.456 20.416 -3.960 RESID 42 (A): H 7.201 7.201 7.651 -0.450 RESID 43 (I): N 119.646 119.646 120.644 -0.998 RESID 43 (I): HA 3.731 3.731 4.338 -0.607 RESID 43 (I): CA 57.966 57.966 60.815 -2.849 RESID 43 (I): CB 35.977 35.977 39.454 -3.477 RESID 43 (I): H 7.086 7.086 8.130 -1.044 RESID 44 (Q): N 125.541 125.541 124.216 1.325 RESID 44 (Q): HA 4.432 4.432 4.663 -0.231 RESID 44 (Q): CA 51.736 51.736 54.301 -2.565 RESID 44 (Q): CB 28.084 28.084 33.104 -5.020 RESID 44 (Q): H 7.980 7.980 8.497 -0.517 RESID 45 (C): N 130.678 130.678 120.205 10.473 RESID 45 (C): HA 4.120 4.120 4.385 -0.265 RESID 45 (C): CA 57.330 57.330 58.699 -1.369 RESID 45 (C): CB 28.000 28.000 29.927 -1.927 RESID 45 (C): H 8.353 8.353 8.789 -0.436 RESID 46 (S): N 124.273 124.273 124.363 -0.090 RESID 46 (S): HA 4.334 4.334 4.311 0.023 RESID 46 (S): CA 56.923 56.923 61.001 -4.078 RESID 46 (S): CB 60.400 60.400 63.111 -2.711 RESID 46 (S): H 8.466 8.466 9.125 -0.659 RESID 47 (K): N 127.929 127.929 117.613 10.316 RESID 47 (K): HA 4.360 4.360 4.605 -0.245 RESID 47 (K): CA 56.320 56.320 56.028 0.292 RESID 47 (K): CB 31.300 31.300 33.827 -2.527 RESID 47 (K): H 9.720 9.720 8.201 1.519 RESID 48 (C): HA 4.590 4.590 4.723 -0.133 RESID 48 (C): CA 51.500 51.500 58.343 -6.843 RESID 48 (C): CB 28.100 28.100 29.442 -1.341 RESID 48 (C): H 8.600 8.600 7.680 0.920 RESID 49 (D): HA 4.710 4.710 4.383 0.327 RESID 49 (D): CA 54.300 54.300 56.489 -2.189 RESID 49 (D): CB 41.200 41.200 39.632 1.568 RESID 49 (D): H 8.830 8.830 8.310 0.520 RESID 50 (E): N 118.700 118.700 116.597 2.103 RESID 50 (E): HA 4.295 4.295 4.552 -0.257 RESID 50 (E): CA 54.340 54.340 55.027 -0.687 RESID 50 (E): CB 28.500 28.500 32.803 -4.303 RESID 50 (E): H 8.226 8.226 7.420 0.806 RESID 51 (V): N 118.593 118.593 115.572 3.021 RESID 51 (V): HA 4.273 4.273 3.747 0.526 RESID 51 (V): CA 59.380 59.380 63.978 -4.598 RESID 51 (V): CB 30.250 30.250 30.296 -0.046 RESID 51 (V): H 8.216 8.216 8.767 -0.551 RESID 52 (G): N 110.908 110.908 107.275 3.633 RESID 52 (G): CA 42.690 42.690 44.696 -2.006 RESID 52 (G): H 8.630 8.630 7.876 0.754 RESID 53 (H): N 113.633 113.633 117.743 -4.110 RESID 53 (H): HA 4.590 4.590 4.838 -0.248 RESID 53 (H): CA 52.450 52.450 54.644 -2.194 RESID 53 (H): CB 28.040 28.040 30.728 -2.688 RESID 53 (H): H 6.855 6.855 8.689 -1.834 RESID 54 (Y): N 115.154 115.154 120.121 -4.967 RESID 54 (Y): HA 4.170 4.170 4.591 -0.421 RESID 54 (Y): CA 53.800 53.800 56.990 -3.190 RESID 54 (Y): CB 36.629 36.629 40.249 -3.620 RESID 54 (Y): H 8.054 8.054 7.894 0.160 RESID 55 (R): N 126.509 126.509 124.348 2.161 RESID 55 (R): HA 3.599 3.599 3.906 -0.307 RESID 55 (R): CA 55.823 55.823 58.379 -2.556 RESID 55 (R): CB 26.221 26.221 29.360 -3.139 RESID 55 (R): H 8.490 8.490 7.830 0.660 RESID 56 (S): N 116.450 116.450 112.332 4.118 RESID 56 (S): CA 56.523 56.523 59.457 -2.934 RESID 56 (S): CB 62.261 62.261 63.505 -1.244 RESID 56 (S): H 8.247 8.247 7.591 0.656 RESID 57 (Q): N 124.678 124.678 116.626 8.052 RESID 57 (Q): HA 4.174 4.174 4.554 -0.380 RESID 57 (Q): CA 53.610 53.610 55.341 -1.731 RESID 57 (Q): CB 27.060 27.060 30.829 -3.769 RESID 57 (Q): H 8.702 8.702 7.837 0.865 RESID 58 (C): N 126.577 126.577 124.826 1.751 RESID 58 (C): HA 4.416 4.416 4.976 -0.560 RESID 58 (C): CA 55.001 55.001 58.346 -3.345 RESID 58 (C): CB 31.080 31.080 28.605 2.475 RESID 58 (C): H 7.694 7.694 8.388 -0.694 RESID 62 (W): CA 59.791 59.791 55.692 4.099 RESID 62 (W): CB 27.411 27.411 30.696 -3.285 RESID 63 (K): N 121.641 121.641 122.156 -0.515 RESID 63 (K): CA 52.372 52.372 56.258 -3.886 RESID 63 (K): CB 27.792 27.792 32.903 -5.111 RESID 63 (K): H 8.033 8.033 8.034 -0.001 RESID 64 (K): N 111.775 111.775 117.368 -5.593 RESID 64 (K): CA 53.743 53.743 54.441 -0.698 RESID 64 (K): H 8.104 8.104 6.832 1.272 RESID 65 (V): N 122.037 122.037 118.106 3.931 RESID 65 (V): HA 4.040 4.040 4.378 -0.338 RESID 65 (V): CA 59.290 59.290 60.736 -1.446 RESID 65 (V): CB 29.411 29.411 32.321 -2.910 RESID 65 (V): H 8.306 8.306 7.938 0.368 RESID 66 (Q): N 121.994 121.994 119.519 2.475 RESID 66 (Q): CA 53.603 53.603 57.589 -3.986 RESID 66 (Q): CB 30.300 30.300 27.407 2.893 RESID 66 (Q): H 8.360 8.360 8.634 -0.274 RESID 67 (C): N 121.582 121.582 117.550 4.032 RESID 67 (C): HA 4.039 4.039 4.441 -0.402 RESID 67 (C): CA 59.215 59.215 59.109 0.106 RESID 67 (C): CB 30.532 30.532 27.852 2.680 RESID 67 (C): H 8.032 8.032 8.162 -0.130 RESID 68 (T): HA 4.046 4.046 3.901 0.145 RESID 68 (T): CA 61.228 61.228 64.788 -3.560 RESID 68 (T): CB 65.371 65.371 68.296 -2.925 RESID 69 (L): N 124.335 124.335 116.619 7.716 RESID 69 (L): HA 4.382 4.382 4.659 -0.277 RESID 69 (L): CA 54.429 54.429 54.835 -0.406 RESID 69 (L): CB 39.790 39.790 41.264 -1.474 RESID 69 (L): H 9.024 9.024 7.733 1.291 RESID 70 (C): N 118.876 118.876 120.044 -1.168 RESID 70 (C): HA 4.336 4.336 4.493 -0.157 RESID 70 (C): CA 53.145 53.145 57.940 -4.795 RESID 70 (C): CB 29.863 29.863 30.973 -1.110 RESID 70 (C): H 8.716 8.716 7.674 1.042 RESID 71 (K): N 122.961 122.961 122.528 0.433 RESID 71 (K): HA 4.167 4.167 4.936 -0.769 RESID 71 (K): CA 53.835 53.835 53.277 0.558 RESID 71 (K): CB 33.520 33.520 33.698 -0.178 RESID 71 (K): H 8.505 8.505 8.600 -0.095 RESID 74 (K): CA 56.238 56.238 57.367 -1.129 RESID 74 (K): CB 31.243 31.243 30.253 0.990 RESID 75 (H): N 111.915 111.915 119.281 -7.366 RESID 75 (H): HA 4.460 4.460 4.659 -0.199 RESID 75 (H): CA 52.255 52.255 55.931 -3.676 RESID 75 (H): CB 28.700 28.700 30.177 -1.477 RESID 75 (H): H 6.732 6.732 8.311 -1.579 RESID 78 (E): N 118.980 118.980 115.383 3.597 RESID 78 (E): HA 4.010 4.010 4.106 -0.096 RESID 78 (E): CA 56.480 56.480 57.355 -0.875 RESID 78 (E): CB 34.350 34.350 29.624 4.726 RESID 78 (E): H 8.831 8.831 8.413 0.418 RESID 81 (P): HA 4.280 4.280 4.513 -0.233 RESID 81 (P): CA 61.512 61.512 64.780 -3.268 RESID 81 (P): CB 29.514 29.514 31.603 -2.089 RESID 82 (S): N 116.172 116.172 113.649 2.523 RESID 82 (S): HA 4.105 4.105 4.448 -0.343 RESID 82 (S): CA 58.317 58.317 59.101 -0.784 RESID 82 (S): CB 60.104 60.104 62.830 -2.726 RESID 82 (S): H 8.684 8.684 8.047 0.637 RESID 83 (I): N 118.847 118.847 120.316 -1.469 RESID 83 (I): CA 59.168 59.168 62.184 -3.016 RESID 83 (I): CB 38.482 38.482 38.570 -0.088 RESID 83 (I): H 7.424 7.424 7.520 -0.096 RESID 84 (W): N 115.140 115.140 120.734 -5.594 RESID 84 (W): CA 54.593 54.593 56.465 -1.872 RESID 84 (W): CB 25.868 25.868 31.306 -5.438 RESID 84 (W): H 8.131 8.131 7.742 0.389 RESID 85 (R): N 118.936 118.936 124.314 -5.378 RESID 85 (R): CA 51.218 51.218 55.701 -4.483 RESID 85 (R): CB 29.330 29.330 30.890 -1.560 RESID 85 (R): H 7.884 7.884 8.184 -0.300 RESID 86 (A): HA 3.970 3.970 4.277 -0.307 RESID 86 (A): CA 50.020 50.020 50.988 -0.968 RESID 86 (A): CB 16.400 16.400 19.306 -2.906 RESID 87 (Y): N 117.965 117.965 119.228 -1.263 RESID 87 (Y): HA 4.456 4.456 4.653 -0.197 RESID 87 (Y): CA 54.928 54.928 57.314 -2.386 RESID 87 (Y): CB 40.012 40.012 40.272 -0.260 RESID 87 (Y): H 7.733 7.733 8.209 -0.476 RESID 89 (L): CA 55.641 55.641 54.186 1.455 RESID 89 (L): CB 36.799 36.799 42.703 -5.904 RESID 90 (V): N 118.969 118.969 121.557 -2.588 RESID 90 (V): CA 59.110 59.110 61.897 -2.787 RESID 90 (V): CB 30.127 30.127 32.976 -2.849 RESID 90 (V): H 8.944 8.944 8.129 0.815 RESID 91 (D): N 127.947 127.947 124.974 2.973 RESID 91 (D): CA 49.968 49.968 54.561 -4.593 RESID 91 (D): CB 38.862 38.862 42.106 -3.244 RESID 91 (D): H 8.320 8.320 8.261 0.059 RESID 92 (D): CA 52.018 52.018 53.878 -1.860 RESID 92 (D): CB 38.447 38.447 41.119 -2.672 RESID 93 (N): N 118.727 118.727 115.641 3.086 RESID 93 (N): CA 51.153 51.153 54.523 -3.370 RESID 93 (N): CB 36.371 36.371 38.292 -1.921 RESID 93 (N): H 8.396 8.396 8.490 -0.094 RESID 94 (E): N 120.824 120.824 118.329 2.495 RESID 94 (E): CA 54.389 54.389 55.828 -1.439 RESID 94 (E): CB 27.270 27.270 32.465 -5.195 RESID 94 (E): H 8.266 8.266 8.270 -0.004 RESID 95 (K): N 121.079 121.079 120.394 0.685 RESID 95 (K): HA 4.156 4.156 4.512 -0.356 RESID 95 (K): CA 53.841 53.841 56.040 -2.199 RESID 95 (K): CB 30.173 30.173 33.102 -2.929 RESID 95 (K): H 8.055 8.055 8.454 -0.399 RESID 96 (A): N 124.103 124.103 124.089 0.014 RESID 96 (A): HA 4.202 4.202 4.599 -0.397 RESID 96 (A): CA 49.727 49.727 51.726 -1.999 RESID 96 (A): CB 16.752 16.752 20.334 -3.582 RESID 96 (A): H 8.053 8.053 7.918 0.135 RESID 97 (K): N 121.893 121.893 121.322 0.571 RESID 97 (K): HA 4.885 4.885 4.680 0.205 RESID 97 (K): CA 51.459 51.459 55.104 -3.645 RESID 97 (K): H 8.091 8.091 8.396 -0.305 RESID 98 (P): HA 4.436 4.436 4.566 -0.130 RESID 98 (P): CA 60.025 60.025 62.673 -2.648 RESID 98 (P): CB 29.542 29.542 32.278 -2.736 RESID 99 (K): N 121.497 121.497 119.807 1.690 RESID 99 (K): HA 4.365 4.365 4.584 -0.219 RESID 99 (K): CA 52.659 52.659 55.434 -2.775 RESID 99 (K): CB 31.973 31.973 34.310 -2.337 RESID 99 (K): H 8.241 8.241 8.143 0.098 RESID 102 (P): HA 4.267 4.267 4.733 -0.466 RESID 102 (P): CA 61.403 61.403 63.111 -1.708 RESID 102 (P): CB 29.457 29.457 32.847 -3.390 RESID 103 (F): N 118.755 118.755 120.170 -1.415 RESID 103 (F): CA 56.059 56.059 58.065 -2.006 RESID 103 (F): H 8.675 8.675 8.543 0.132 RESID 105 (T): HA 4.630 4.630 3.657 0.973 RESID 105 (T): CA 59.356 59.356 62.678 -3.321 RESID 105 (T): CB 67.299 67.299 67.889 -0.590 RESID 106 (I): N 124.035 124.035 121.833 2.202 RESID 106 (I): HA 4.631 4.631 4.174 0.457 RESID 106 (I): CA 57.730 57.730 60.290 -2.560 RESID 106 (I): CB 36.907 36.907 39.688 -2.781 RESID 106 (I): H 7.833 7.833 7.243 0.590 RESID 107 (Y): N 118.339 118.339 122.144 -3.805 RESID 107 (Y): HA 4.540 4.540 4.913 -0.373 RESID 107 (Y): CA 55.828 55.828 55.122 0.706 RESID 107 (Y): CB 37.240 37.240 40.015 -2.775 RESID 107 (Y): H 8.925 8.925 7.449 1.476 RESID 108 (C): N 130.380 130.380 121.253 9.127 RESID 108 (C): HA 4.120 4.120 4.295 -0.175 RESID 108 (C): CA 55.950 55.950 57.353 -1.403 RESID 108 (C): CB 27.900 27.900 30.521 -2.621 RESID 108 (C): H 8.335 8.335 8.447 -0.112 RESID 109 (Y): N 126.618 126.618 125.464 1.154 RESID 109 (Y): HA 4.400 4.400 4.498 -0.098 RESID 109 (Y): CA 56.270 56.270 60.309 -4.039 RESID 109 (Y): CB 34.500 34.500 38.426 -3.926 RESID 109 (Y): H 8.011 8.011 8.509 -0.498 RESID 110 (N): N 125.398 125.398 115.564 9.834 RESID 110 (N): HA 4.802 4.802 4.828 -0.026 RESID 110 (N): CA 53.569 53.569 54.233 -0.664 RESID 110 (N): CB 37.922 37.922 39.755 -1.833 RESID 110 (N): H 9.284 9.284 8.414 0.870 RESID 111 (C): N 118.921 118.921 118.276 0.645 RESID 111 (C): HA 4.910 4.910 4.689 0.221 RESID 111 (C): CA 55.986 55.986 59.636 -3.650 RESID 111 (C): CB 30.172 30.172 29.232 0.940 RESID 111 (C): H 9.171 9.171 8.245 0.926 RESID 112 (G): N 114.064 114.064 109.453 4.611 RESID 112 (G): CA 43.281 43.281 45.438 -2.157 RESID 112 (G): H 7.840 7.840 8.035 -0.195 RESID 113 (G): N 112.541 112.541 108.237 4.304 RESID 113 (G): CA 41.193 41.193 44.475 -3.282 RESID 113 (G): H 9.023 9.023 7.923 1.100 RESID 114 (K): N 119.130 119.130 119.981 -0.851 RESID 114 (K): HA 4.260 4.260 4.561 -0.301 RESID 114 (K): CA 52.750 52.750 55.443 -2.693 RESID 114 (K): CB 31.680 31.680 35.135 -3.455 RESID 114 (K): H 8.200 8.200 8.278 -0.078 RESID 115 (G): N 108.864 108.864 109.553 -0.689 RESID 115 (G): CA 43.073 43.073 45.913 -2.840 RESID 115 (G): H 8.501 8.501 8.503 -0.002 RESID 116 (H): N 113.173 113.173 118.054 -4.881 RESID 116 (H): HA 4.431 4.431 4.504 -0.073 RESID 116 (H): CA 52.400 52.400 55.090 -2.691 RESID 116 (H): CB 27.530 27.530 29.762 -2.232 RESID 116 (H): H 6.665 6.665 7.571 -0.906 RESID 117 (F): N 116.353 116.353 115.803 0.550 RESID 117 (F): HA 4.680 4.680 4.442 0.238 RESID 117 (F): CA 54.084 54.084 56.843 -2.759 RESID 117 (F): CB 38.264 38.264 37.199 1.065 RESID 117 (F): H 8.529 8.529 8.267 0.262 RESID 118 (G): N 108.977 108.977 109.991 -1.014 RESID 118 (G): CA 45.361 45.361 46.586 -1.225 RESID 118 (G): H 8.870 8.870 7.786 1.084 RESID 119 (D): N 117.997 117.997 119.417 -1.420 RESID 119 (D): HA 4.344 4.344 4.354 -0.010 RESID 119 (D): CA 53.504 53.504 56.621 -3.117 RESID 119 (D): CB 37.810 37.810 41.032 -3.222 RESID 119 (D): H 7.892 7.892 7.963 -0.071 RESID 120 (D): N 116.782 116.782 116.870 -0.088 RESID 120 (D): HA 4.855 4.855 4.764 0.091 RESID 120 (D): CA 50.685 50.685 54.884 -4.199 RESID 120 (D): CB 40.199 40.199 42.406 -2.207 RESID 120 (D): H 7.730 7.730 7.877 -0.147 RESID 121 (C): N 125.836 125.836 121.650 4.186 RESID 121 (C): HA 4.780 4.780 4.535 0.245 RESID 121 (C): CA 56.067 56.067 59.275 -3.208 RESID 121 (C): CB 28.200 28.200 25.282 2.918 RESID 121 (C): H 7.667 7.667 8.171 -0.504 N HA C CA CB H RESID 4 (A): -1.756 0.335 ----- -6.425 -1.161 0.122 RESID 5 (P): ----- 0.114 ----- -3.995 -2.046 ----- RESID 6 (K): 6.009 0.446 ----- -4.654 0.585 0.508 RESID 7 (C): 10.740 -0.138 ----- -3.531 -0.722 0.252 RESID 8 (N): 5.257 0.233 ----- -3.830 -2.494 -0.176 RESID 9 (N): 6.015 0.142 ----- 0.242 -1.223 1.658 RESID 10 (C): -3.534 0.316 ----- -3.537 0.706 0.905 RESID 11 (S): -2.166 -0.464 ----- 0.548 -3.277 -0.607 RESID 12 (Q): -1.718 -0.308 ----- -1.278 -4.011 0.158 RESID 13 (R): -1.775 0.150 ----- -4.737 1.943 -0.466 RESID 14 (G): 0.873 ----- ----- -1.587 ----- 0.761 RESID 15 (H): -0.962 0.382 ----- -3.142 0.029 -1.543 RESID 16 (L): 3.188 0.303 ----- -3.790 0.278 0.884 RESID 17 (K): 1.272 0.872 ----- -1.582 -2.315 0.390 RESID 18 (K): 2.900 -0.093 ----- -2.059 -3.480 0.291 RESID 19 (D): -2.855 0.121 ----- -6.540 -2.148 -0.477 RESID 20 (C): 3.409 -0.256 ----- -3.222 1.452 -0.940 RESID 21 (P): ----- ----- ----- -4.231 -1.035 ----- RESID 22 (H): 1.135 ----- ----- -4.033 -3.670 0.296 RESID 23 (I): -6.452 -0.148 ----- -3.182 -2.583 1.052 RESID 24 (I): -0.093 -0.471 ----- -3.393 0.136 -0.223 RESID 25 (C): ----- ----- ----- -4.355 1.273 ----- RESID 26 (S): 15.050 -0.153 ----- -0.738 -2.459 1.141 RESID 27 (Y): 8.226 0.242 ----- -0.873 -0.036 1.184 RESID 28 (C): 10.702 ----- ----- -3.207 0.694 0.330 RESID 29 (G): 6.799 ----- ----- -1.130 ----- 0.705 RESID 30 (A): 3.176 -0.407 ----- -0.555 -2.002 0.183 RESID 31 (T): 6.431 ----- ----- -4.961 -2.042 0.305 RESID 32 (D): 3.247 -0.636 ----- -1.865 -4.734 1.812 RESID 33 (D): -1.948 ----- ----- -0.925 2.631 -0.335 RESID 34 (H): -8.072 ----- ----- -4.207 7.795 -0.850 RESID 35 (Y): -8.028 ----- ----- -2.669 -3.485 0.852 RESID 36 (S): 1.826 ----- ----- -2.300 -3.194 0.562 RESID 37 (R): -0.513 ----- ----- -5.907 -3.224 0.531 RESID 38 (H): 8.741 ----- ----- -0.169 ----- -0.060 RESID 39 (C): ----- 0.441 ----- -13.135 2.400 ----- RESID 40 (P): ----- -0.299 ----- -3.923 -1.450 ----- RESID 41 (K): 1.998 -0.284 ----- -2.506 -1.563 0.509 RESID 42 (A): -0.298 -0.948 ----- -3.046 -3.960 -0.450 RESID 43 (I): -0.998 -0.607 ----- -2.849 -3.477 -1.044 RESID 44 (Q): 1.325 -0.231 ----- -2.565 -5.020 -0.517 RESID 45 (C): 10.473 -0.265 ----- -1.369 -1.927 -0.436 RESID 46 (S): -0.090 0.023 ----- -4.078 -2.711 -0.659 RESID 47 (K): 10.316 -0.245 ----- 0.292 -2.527 1.519 RESID 48 (C): ----- -0.133 ----- -6.843 -1.341 0.920 RESID 49 (D): ----- 0.327 ----- -2.189 1.568 0.520 RESID 50 (E): 2.103 -0.257 ----- -0.687 -4.303 0.806 RESID 51 (V): 3.021 0.526 ----- -4.598 -0.046 -0.551 RESID 52 (G): 3.633 ----- ----- -2.006 ----- 0.754 RESID 53 (H): -4.110 -0.248 ----- -2.194 -2.688 -1.834 RESID 54 (Y): -4.967 -0.421 ----- -3.190 -3.620 0.160 RESID 55 (R): 2.161 -0.307 ----- -2.556 -3.139 0.660 RESID 56 (S): 4.118 ----- ----- -2.934 -1.244 0.656 RESID 57 (Q): 8.052 -0.380 ----- -1.731 -3.769 0.865 RESID 58 (C): 1.751 -0.560 ----- -3.345 2.475 -0.694 RESID 62 (W): ----- ----- ----- 4.099 -3.285 ----- RESID 63 (K): -0.515 ----- ----- -3.886 -5.111 -0.001 RESID 64 (K): -5.593 ----- ----- -0.698 ----- 1.272 RESID 65 (V): 3.931 -0.338 ----- -1.446 -2.910 0.368 RESID 66 (Q): 2.475 ----- ----- -3.986 2.893 -0.274 RESID 67 (C): 4.032 -0.402 ----- 0.106 2.680 -0.130 RESID 68 (T): ----- 0.145 ----- -3.560 -2.925 ----- RESID 69 (L): 7.716 -0.277 ----- -0.406 -1.474 1.291 RESID 70 (C): -1.168 -0.157 ----- -4.795 -1.110 1.042 RESID 71 (K): 0.433 -0.769 ----- 0.558 -0.178 -0.095 RESID 74 (K): ----- ----- ----- -1.129 0.990 ----- RESID 75 (H): -7.366 -0.199 ----- -3.676 -1.477 -1.579 RESID 78 (E): 3.597 -0.096 ----- -0.875 4.726 0.418 RESID 81 (P): ----- -0.233 ----- -3.268 -2.089 ----- RESID 82 (S): 2.523 -0.343 ----- -0.784 -2.726 0.637 RESID 83 (I): -1.469 ----- ----- -3.016 -0.088 -0.096 RESID 84 (W): -5.594 ----- ----- -1.872 -5.438 0.389 RESID 85 (R): -5.378 ----- ----- -4.483 -1.560 -0.300 RESID 86 (A): ----- -0.307 ----- -0.968 -2.906 ----- RESID 87 (Y): -1.263 -0.197 ----- -2.386 -0.260 -0.476 RESID 89 (L): ----- ----- ----- 1.455 -5.904 ----- RESID 90 (V): -2.588 ----- ----- -2.787 -2.849 0.815 RESID 91 (D): 2.973 ----- ----- -4.593 -3.244 0.059 RESID 92 (D): ----- ----- ----- -1.860 -2.672 ----- RESID 93 (N): 3.086 ----- ----- -3.370 -1.921 -0.094 RESID 94 (E): 2.495 ----- ----- -1.439 -5.195 -0.004 RESID 95 (K): 0.685 -0.356 ----- -2.199 -2.929 -0.399 RESID 96 (A): 0.014 -0.397 ----- -1.999 -3.582 0.135 RESID 97 (K): 0.571 0.205 ----- -3.645 ----- -0.305 RESID 98 (P): ----- -0.130 ----- -2.648 -2.736 ----- RESID 99 (K): 1.690 -0.219 ----- -2.775 -2.337 0.098 RESID 102 (P): ----- -0.466 ----- -1.708 -3.390 ----- RESID 103 (F): -1.415 ----- ----- -2.006 ----- 0.132 RESID 105 (T): ----- 0.973 ----- -3.321 -0.590 ----- RESID 106 (I): 2.202 0.457 ----- -2.560 -2.781 0.590 RESID 107 (Y): -3.805 -0.373 ----- 0.706 -2.775 1.476 RESID 108 (C): 9.127 -0.175 ----- -1.403 -2.621 -0.112 RESID 109 (Y): 1.154 -0.098 ----- -4.039 -3.926 -0.498 RESID 110 (N): 9.834 -0.026 ----- -0.664 -1.833 0.870 RESID 111 (C): 0.645 0.221 ----- -3.650 0.940 0.926 RESID 112 (G): 4.611 ----- ----- -2.157 ----- -0.195 RESID 113 (G): 4.304 ----- ----- -3.282 ----- 1.100 RESID 114 (K): -0.851 -0.301 ----- -2.693 -3.455 -0.078 RESID 115 (G): -0.689 ----- ----- -2.840 ----- -0.002 RESID 116 (H): -4.881 -0.073 ----- -2.691 -2.232 -0.906 RESID 117 (F): 0.550 0.238 ----- -2.759 1.065 0.262 RESID 118 (G): -1.014 ----- ----- -1.225 ----- 1.084 RESID 119 (D): -1.420 -0.010 ----- -3.117 -3.222 -0.071 RESID 120 (D): -0.088 0.091 ----- -4.199 -2.207 -0.147 RESID 121 (C): 4.186 0.245 ----- -3.208 2.918 -0.504 DATA CS_STAT_INFO N RMS: 4.775 ppm Count: 89 Average Difference: -1.468 +/- 4.570 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 86 Average Difference: 0.066 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.301 ppm Count: 106 Average Difference: 2.630 +/- 2.003 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 95 Average Difference: 1.585 +/- 2.350 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 91 Average Difference: -0.183 +/- 0.722 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 124.766 0.587 RESID 3 (A): HA 4.195 4.195 4.527 -0.332 RESID 3 (A): CA 49.578 49.578 52.129 -2.551 RESID 3 (A): CB 16.811 16.811 19.017 -2.206 RESID 3 (A): H 8.182 8.182 8.653 -0.471 RESID 4 (A): N 124.707 124.707 129.288 -4.581 RESID 4 (A): HA 4.460 4.460 4.361 0.099 RESID 4 (A): CA 47.760 47.760 52.968 -5.208 RESID 4 (A): CB 15.798 15.798 17.013 -1.215 RESID 4 (A): H 8.151 8.151 8.941 -0.790 RESID 5 (P): HA 4.470 4.470 4.346 0.124 RESID 5 (P): CA 59.320 59.320 63.154 -3.834 RESID 5 (P): CB 29.800 29.800 31.653 -1.853 RESID 6 (K): N 121.400 121.400 117.233 4.167 RESID 6 (K): HA 4.263 4.263 3.866 0.397 RESID 6 (K): CA 52.630 52.630 57.216 -4.586 RESID 6 (K): CB 32.000 32.000 31.201 0.799 RESID 6 (K): H 8.230 8.230 7.824 0.406 RESID 7 (C): N 128.995 128.995 118.347 10.648 RESID 7 (C): HA 4.114 4.114 4.153 -0.039 RESID 7 (C): CA 57.020 57.020 60.909 -3.889 RESID 7 (C): CB 27.720 27.720 27.805 -0.085 RESID 7 (C): H 8.354 8.354 8.043 0.311 RESID 8 (N): N 127.325 127.325 123.277 4.048 RESID 8 (N): HA 4.705 4.705 4.518 0.187 RESID 8 (N): CA 51.910 51.910 55.609 -3.699 RESID 8 (N): CB 35.930 35.930 39.072 -3.142 RESID 8 (N): H 8.659 8.659 8.799 -0.140 RESID 9 (N): N 122.394 122.394 116.143 6.251 RESID 9 (N): HA 4.800 4.800 4.769 0.031 RESID 9 (N): CA 53.312 53.312 53.958 -0.646 RESID 9 (N): CB 37.875 37.875 40.109 -2.234 RESID 9 (N): H 9.861 9.861 8.121 1.740 RESID 10 (C): N 117.508 117.508 118.451 -0.943 RESID 10 (C): HA 4.705 4.705 4.711 -0.006 RESID 10 (C): CA 56.350 56.350 58.005 -1.655 RESID 10 (C): CB 29.540 29.540 28.903 0.637 RESID 10 (C): H 8.814 8.814 8.229 0.585 RESID 11 (S): N 115.934 115.934 114.915 1.019 RESID 11 (S): HA 4.150 4.150 4.001 0.149 RESID 11 (S): CA 58.769 58.769 58.962 -0.193 RESID 11 (S): CB 59.635 59.635 62.004 -2.369 RESID 11 (S): H 7.821 7.821 8.413 -0.592 RESID 12 (Q): N 120.325 120.325 118.020 2.305 RESID 12 (Q): HA 4.361 4.361 4.568 -0.207 RESID 12 (Q): CA 52.870 52.870 54.086 -1.216 RESID 12 (Q): CB 27.913 27.913 32.747 -4.834 RESID 12 (Q): H 8.311 8.311 7.978 0.333 RESID 13 (R): N 118.657 118.657 119.671 -1.014 RESID 13 (R): HA 4.368 4.368 4.434 -0.066 RESID 13 (R): CA 53.030 53.030 56.134 -3.104 RESID 13 (R): CB 32.300 32.300 30.968 1.331 RESID 13 (R): H 8.430 8.430 8.855 -0.425 RESID 14 (G): N 107.015 107.015 112.821 -5.806 RESID 14 (G): CA 42.730 42.730 46.047 -3.317 RESID 14 (G): H 8.706 8.706 8.863 -0.157 RESID 15 (H): N 113.397 113.397 118.302 -4.905 RESID 15 (H): HA 4.600 4.600 4.824 -0.224 RESID 15 (H): CA 52.436 52.436 53.773 -1.337 RESID 15 (H): CB 27.887 27.887 28.944 -1.057 RESID 15 (H): H 6.998 6.998 8.066 -1.068 RESID 16 (L): N 117.239 117.239 117.571 -0.332 RESID 16 (L): HA 4.585 4.585 4.328 0.257 RESID 16 (L): CA 50.529 50.529 54.549 -4.020 RESID 16 (L): CB 42.196 42.196 42.166 0.029 RESID 16 (L): H 8.614 8.614 7.785 0.829 RESID 17 (K): N 122.561 122.561 120.864 1.697 RESID 17 (K): HA 4.780 4.780 3.870 0.910 RESID 17 (K): CA 57.764 57.764 59.558 -1.794 RESID 17 (K): CB 29.801 29.801 31.993 -2.192 RESID 17 (K): H 8.681 8.681 8.325 0.356 RESID 18 (K): N 117.626 117.626 115.602 2.024 RESID 18 (K): HA 4.104 4.104 4.217 -0.113 RESID 18 (K): CA 55.819 55.819 58.412 -2.593 RESID 18 (K): CB 28.755 28.755 32.179 -3.424 RESID 18 (K): H 8.320 8.320 8.212 0.108 RESID 19 (D): N 118.071 118.071 119.264 -1.193 RESID 19 (D): HA 4.850 4.850 4.762 0.088 RESID 19 (D): CA 50.832 50.832 54.766 -3.933 RESID 19 (D): CB 39.900 39.900 41.410 -1.510 RESID 19 (D): H 7.770 7.770 8.262 -0.492 RESID 20 (C): N 123.265 123.265 119.185 4.080 RESID 20 (C): HA 3.702 3.702 4.580 -0.878 RESID 20 (C): CA 59.556 59.556 60.250 -0.694 RESID 20 (C): CB 28.496 28.496 26.199 2.297 RESID 20 (C): H 7.275 7.275 7.901 -0.626 RESID 21 (P): CA 58.900 58.900 62.893 -3.993 RESID 21 (P): CB 30.720 30.720 31.895 -1.175 RESID 22 (H): N 121.576 121.576 116.462 5.114 RESID 22 (H): CA 52.484 52.484 55.756 -3.272 RESID 22 (H): CB 27.833 27.833 30.278 -2.445 RESID 22 (H): H 7.882 7.882 8.139 -0.257 RESID 23 (I): N 117.100 117.100 118.307 -1.207 RESID 23 (I): HA 4.170 4.170 4.434 -0.264 RESID 23 (I): CA 57.420 57.420 60.211 -2.791 RESID 23 (I): CB 36.980 36.980 38.725 -1.745 RESID 23 (I): H 8.660 8.660 8.545 0.115 RESID 24 (I): N 126.524 126.524 117.016 9.508 RESID 24 (I): HA 3.950 3.950 2.902 1.048 RESID 24 (I): CA 56.690 56.690 61.360 -4.670 RESID 24 (I): CB 37.176 37.176 37.753 -0.577 RESID 24 (I): H 8.486 8.486 7.278 1.208 RESID 25 (C): CA 56.014 56.014 60.578 -4.564 RESID 25 (C): CB 27.273 27.273 28.500 -1.227 RESID 26 (S): N 127.811 127.811 111.981 15.830 RESID 26 (S): HA 4.050 4.050 4.569 -0.519 RESID 26 (S): CA 58.170 58.170 59.043 -0.873 RESID 26 (S): CB 60.523 60.523 64.527 -4.004 RESID 26 (S): H 9.491 9.491 8.439 1.052 RESID 27 (Y): N 124.378 124.378 123.814 0.564 RESID 27 (Y): HA 4.525 4.525 4.744 -0.219 RESID 27 (Y): CA 57.890 57.890 57.749 0.140 RESID 27 (Y): CB 37.093 37.093 39.052 -1.959 RESID 27 (Y): H 9.389 9.389 8.105 1.284 RESID 28 (C): N 126.900 126.900 117.061 9.839 RESID 28 (C): CA 55.921 55.921 57.941 -2.020 RESID 28 (C): CB 30.198 30.198 30.993 -0.795 RESID 28 (C): H 8.490 8.490 7.805 0.685 RESID 29 (G): N 113.271 113.271 108.751 4.520 RESID 29 (G): CA 43.348 43.348 45.404 -2.055 RESID 29 (G): H 7.792 7.792 8.396 -0.604 RESID 30 (A): N 124.805 124.805 121.047 3.758 RESID 30 (A): HA 4.119 4.119 4.663 -0.544 RESID 30 (A): CA 51.140 51.140 50.702 0.438 RESID 30 (A): CB 17.720 17.720 20.991 -3.271 RESID 30 (A): H 8.541 8.541 7.993 0.548 RESID 31 (T): N 118.352 118.352 114.510 3.842 RESID 31 (T): CA 58.082 58.082 65.390 -7.308 RESID 31 (T): CB 67.072 67.072 68.781 -1.709 RESID 31 (T): H 8.544 8.544 8.676 -0.132 RESID 32 (D): N 123.222 123.222 116.739 6.483 RESID 32 (D): HA 4.043 4.043 4.452 -0.409 RESID 32 (D): CA 53.149 53.149 54.444 -1.295 RESID 32 (D): CB 36.447 36.447 41.350 -4.904 RESID 32 (D): H 9.768 9.768 8.138 1.630 RESID 33 (D): N 116.889 116.889 118.211 -1.322 RESID 33 (D): CA 53.320 53.320 54.125 -0.805 RESID 33 (D): CB 43.190 43.190 41.506 1.684 RESID 33 (D): H 8.111 8.111 7.749 0.362 RESID 34 (H): N 110.849 110.849 123.821 -12.972 RESID 34 (H): CA 53.190 53.190 56.292 -3.102 RESID 34 (H): CB 37.770 37.770 32.411 5.359 RESID 34 (H): H 6.959 6.959 8.293 -1.334 RESID 35 (Y): N 117.529 117.529 122.710 -5.181 RESID 35 (Y): CA 54.137 54.137 57.003 -2.866 RESID 35 (Y): CB 37.567 37.567 41.438 -3.871 RESID 35 (Y): H 8.813 8.813 7.842 0.971 RESID 36 (S): N 121.984 121.984 116.873 5.111 RESID 36 (S): CA 57.520 57.520 59.909 -2.389 RESID 36 (S): CB 59.800 59.800 62.780 -2.980 RESID 36 (S): H 8.518 8.518 7.282 1.236 RESID 37 (R): N 119.707 119.707 117.688 2.019 RESID 37 (R): CA 51.671 51.671 56.362 -4.691 RESID 37 (R): CB 27.093 27.093 30.726 -3.633 RESID 37 (R): H 7.963 7.963 7.395 0.568 RESID 38 (H): N 125.394 125.394 116.196 9.198 RESID 38 (H): CA 56.276 56.276 53.958 2.318 RESID 38 (H): H 7.443 7.443 7.788 -0.345 RESID 39 (C): HA 4.450 4.450 4.250 0.200 RESID 39 (C): CA 51.680 51.680 65.207 -13.527 RESID 39 (C): CB 28.240 28.240 26.211 2.029 RESID 40 (P): HA 4.310 4.310 4.662 -0.352 RESID 40 (P): CA 60.440 60.440 63.089 -2.649 RESID 40 (P): CB 30.300 30.300 30.679 -0.379 RESID 41 (K): N 121.400 121.400 122.201 -0.801 RESID 41 (K): HA 4.079 4.079 4.212 -0.133 RESID 41 (K): CA 53.680 53.680 58.568 -4.888 RESID 41 (K): CB 29.641 29.641 32.354 -2.713 RESID 41 (K): H 8.650 8.650 7.975 0.675 RESID 42 (A): N 122.096 122.096 118.410 3.686 RESID 42 (A): HA 3.519 3.519 4.536 -1.017 RESID 42 (A): CA 49.591 49.591 52.773 -3.182 RESID 42 (A): CB 16.456 16.456 19.525 -3.069 RESID 42 (A): H 7.201 7.201 8.543 -1.342 RESID 43 (I): N 119.646 119.646 120.109 -0.463 RESID 43 (I): HA 3.731 3.731 4.185 -0.454 RESID 43 (I): CA 57.966 57.966 60.039 -2.073 RESID 43 (I): CB 35.977 35.977 39.126 -3.149 RESID 43 (I): H 7.086 7.086 7.864 -0.778 RESID 44 (Q): N 125.541 125.541 122.630 2.911 RESID 44 (Q): HA 4.432 4.432 4.012 0.420 RESID 44 (Q): CA 51.736 51.736 57.167 -5.431 RESID 44 (Q): CB 28.084 28.084 28.069 0.015 RESID 44 (Q): H 7.980 7.980 8.610 -0.630 RESID 45 (C): N 130.678 130.678 118.041 12.637 RESID 45 (C): HA 4.120 4.120 5.175 -1.055 RESID 45 (C): CA 57.330 57.330 57.150 0.180 RESID 45 (C): CB 28.000 28.000 31.415 -3.415 RESID 45 (C): H 8.353 8.353 8.265 0.088 RESID 46 (S): N 124.273 124.273 118.122 6.151 RESID 46 (S): HA 4.334 4.334 4.191 0.143 RESID 46 (S): CA 56.923 56.923 61.211 -4.288 RESID 46 (S): CB 60.400 60.400 63.258 -2.858 RESID 46 (S): H 8.466 8.466 9.065 -0.599 RESID 47 (K): N 127.929 127.929 120.309 7.620 RESID 47 (K): HA 4.360 4.360 4.324 0.036 RESID 47 (K): CA 56.320 56.320 57.989 -1.669 RESID 47 (K): CB 31.300 31.300 32.858 -1.558 RESID 47 (K): H 9.720 9.720 8.370 1.350 RESID 48 (C): HA 4.590 4.590 4.795 -0.205 RESID 48 (C): CA 51.500 51.500 57.544 -6.044 RESID 48 (C): CB 28.100 28.100 27.562 0.537 RESID 48 (C): H 8.600 8.600 8.173 0.427 RESID 49 (D): HA 4.710 4.710 4.442 0.268 RESID 49 (D): CA 54.300 54.300 56.190 -1.890 RESID 49 (D): CB 41.200 41.200 40.056 1.144 RESID 49 (D): H 8.830 8.830 7.716 1.114 RESID 50 (E): N 118.700 118.700 119.279 -0.579 RESID 50 (E): HA 4.295 4.295 4.028 0.267 RESID 50 (E): CA 54.340 54.340 58.559 -4.219 RESID 50 (E): CB 28.500 28.500 28.700 -0.200 RESID 50 (E): H 8.226 8.226 8.700 -0.474 RESID 51 (V): N 118.593 118.593 114.042 4.551 RESID 51 (V): HA 4.273 4.273 4.214 0.059 RESID 51 (V): CA 59.380 59.380 61.914 -2.534 RESID 51 (V): CB 30.250 30.250 33.114 -2.864 RESID 51 (V): H 8.216 8.216 7.752 0.464 RESID 52 (G): N 110.908 110.908 108.238 2.670 RESID 52 (G): CA 42.690 42.690 45.068 -2.378 RESID 52 (G): H 8.630 8.630 7.381 1.249 RESID 53 (H): N 113.633 113.633 119.338 -5.705 RESID 53 (H): HA 4.590 4.590 4.609 -0.019 RESID 53 (H): CA 52.450 52.450 55.272 -2.822 RESID 53 (H): CB 28.040 28.040 29.063 -1.023 RESID 53 (H): H 6.855 6.855 8.393 -1.538 RESID 54 (Y): N 115.154 115.154 121.258 -6.104 RESID 54 (Y): HA 4.170 4.170 4.358 -0.188 RESID 54 (Y): CA 53.800 53.800 57.382 -3.582 RESID 54 (Y): CB 36.629 36.629 40.148 -3.519 RESID 54 (Y): H 8.054 8.054 7.830 0.224 RESID 55 (R): N 126.509 126.509 123.198 3.311 RESID 55 (R): HA 3.599 3.599 3.797 -0.198 RESID 55 (R): CA 55.823 55.823 58.532 -2.709 RESID 55 (R): CB 26.221 26.221 29.370 -3.149 RESID 55 (R): H 8.490 8.490 7.829 0.661 RESID 56 (S): N 116.450 116.450 111.728 4.722 RESID 56 (S): CA 56.523 56.523 58.480 -1.957 RESID 56 (S): CB 62.261 62.261 63.538 -1.277 RESID 56 (S): H 8.247 8.247 7.458 0.789 RESID 57 (Q): N 124.678 124.678 118.944 5.734 RESID 57 (Q): HA 4.174 4.174 4.510 -0.336 RESID 57 (Q): CA 53.610 53.610 56.650 -3.040 RESID 57 (Q): CB 27.060 27.060 31.944 -4.884 RESID 57 (Q): H 8.702 8.702 8.092 0.610 RESID 58 (C): N 126.577 126.577 119.556 7.021 RESID 58 (C): HA 4.416 4.416 4.952 -0.536 RESID 58 (C): CA 55.001 55.001 57.249 -2.248 RESID 58 (C): CB 31.080 31.080 29.674 1.406 RESID 58 (C): H 7.694 7.694 8.293 -0.599 RESID 62 (W): CA 59.791 59.791 56.953 2.838 RESID 62 (W): CB 27.411 27.411 30.788 -3.377 RESID 63 (K): N 121.641 121.641 120.635 1.006 RESID 63 (K): CA 52.372 52.372 56.054 -3.682 RESID 63 (K): CB 27.792 27.792 33.357 -5.565 RESID 63 (K): H 8.033 8.033 7.716 0.317 RESID 64 (K): N 111.775 111.775 123.383 -11.608 RESID 64 (K): CA 53.743 53.743 57.734 -3.991 RESID 64 (K): H 8.104 8.104 8.662 -0.558 RESID 65 (V): N 122.037 122.037 118.003 4.034 RESID 65 (V): HA 4.040 4.040 4.296 -0.256 RESID 65 (V): CA 59.290 59.290 60.789 -1.499 RESID 65 (V): CB 29.411 29.411 34.503 -5.092 RESID 65 (V): H 8.306 8.306 7.414 0.892 RESID 66 (Q): N 121.994 121.994 127.344 -5.350 RESID 66 (Q): CA 53.603 53.603 57.218 -3.615 RESID 66 (Q): CB 30.300 30.300 28.765 1.535 RESID 66 (Q): H 8.360 8.360 8.981 -0.621 RESID 67 (C): N 121.582 121.582 117.477 4.105 RESID 67 (C): HA 4.039 4.039 4.621 -0.582 RESID 67 (C): CA 59.215 59.215 59.000 0.215 RESID 67 (C): CB 30.532 30.532 29.503 1.029 RESID 67 (C): H 8.032 8.032 8.399 -0.367 RESID 68 (T): HA 4.046 4.046 4.402 -0.356 RESID 68 (T): CA 61.228 61.228 63.386 -2.158 RESID 68 (T): CB 65.371 65.371 69.091 -3.720 RESID 69 (L): N 124.335 124.335 122.085 2.250 RESID 69 (L): HA 4.382 4.382 4.274 0.108 RESID 69 (L): CA 54.429 54.429 56.062 -1.633 RESID 69 (L): CB 39.790 39.790 42.264 -2.474 RESID 69 (L): H 9.024 9.024 8.144 0.880 RESID 70 (C): N 118.876 118.876 117.922 0.954 RESID 70 (C): HA 4.336 4.336 4.691 -0.355 RESID 70 (C): CA 53.145 53.145 57.471 -4.326 RESID 70 (C): CB 29.863 29.863 29.687 0.176 RESID 70 (C): H 8.716 8.716 7.763 0.953 RESID 71 (K): N 122.961 122.961 121.608 1.353 RESID 71 (K): HA 4.167 4.167 4.373 -0.206 RESID 71 (K): CA 53.835 53.835 55.930 -2.095 RESID 71 (K): CB 33.520 33.520 33.310 0.210 RESID 71 (K): H 8.505 8.505 8.366 0.139 RESID 74 (K): CA 56.238 56.238 57.754 -1.516 RESID 74 (K): CB 31.243 31.243 33.033 -1.790 RESID 75 (H): N 111.915 111.915 120.366 -8.451 RESID 75 (H): HA 4.460 4.460 5.267 -0.807 RESID 75 (H): CA 52.255 52.255 54.717 -2.462 RESID 75 (H): CB 28.700 28.700 32.718 -4.018 RESID 75 (H): H 6.732 6.732 8.349 -1.617 RESID 78 (E): N 118.980 118.980 116.683 2.297 RESID 78 (E): HA 4.010 4.010 4.340 -0.330 RESID 78 (E): CA 56.480 56.480 57.417 -0.937 RESID 78 (E): CB 34.350 34.350 29.959 4.391 RESID 78 (E): H 8.831 8.831 8.418 0.413 RESID 81 (P): HA 4.280 4.280 4.203 0.077 RESID 81 (P): CA 61.512 61.512 64.348 -2.836 RESID 81 (P): CB 29.514 29.514 31.768 -2.254 RESID 82 (S): N 116.172 116.172 114.877 1.295 RESID 82 (S): HA 4.105 4.105 4.482 -0.377 RESID 82 (S): CA 58.317 58.317 58.426 -0.109 RESID 82 (S): CB 60.104 60.104 64.367 -4.263 RESID 82 (S): H 8.684 8.684 7.901 0.783 RESID 83 (I): N 118.847 118.847 120.076 -1.229 RESID 83 (I): CA 59.168 59.168 59.296 -0.128 RESID 83 (I): CB 38.482 38.482 41.594 -3.112 RESID 83 (I): H 7.424 7.424 8.134 -0.710 RESID 84 (W): N 115.140 115.140 127.871 -12.731 RESID 84 (W): CA 54.593 54.593 58.316 -3.723 RESID 84 (W): CB 25.868 25.868 29.774 -3.906 RESID 84 (W): H 8.131 8.131 8.565 -0.434 RESID 85 (R): N 118.936 118.936 125.625 -6.689 RESID 85 (R): CA 51.218 51.218 55.551 -4.333 RESID 85 (R): CB 29.330 29.330 31.199 -1.869 RESID 85 (R): H 7.884 7.884 7.948 -0.064 RESID 86 (A): HA 3.970 3.970 4.395 -0.425 RESID 86 (A): CA 50.020 50.020 51.623 -1.603 RESID 86 (A): CB 16.400 16.400 19.497 -3.097 RESID 87 (Y): N 117.965 117.965 120.095 -2.130 RESID 87 (Y): HA 4.456 4.456 4.882 -0.426 RESID 87 (Y): CA 54.928 54.928 56.636 -1.708 RESID 87 (Y): CB 40.012 40.012 41.787 -1.775 RESID 87 (Y): H 7.733 7.733 8.223 -0.490 RESID 89 (L): CA 55.641 55.641 55.724 -0.083 RESID 89 (L): CB 36.799 36.799 42.214 -5.415 RESID 90 (V): N 118.969 118.969 117.711 1.258 RESID 90 (V): CA 59.110 59.110 62.880 -3.770 RESID 90 (V): CB 30.127 30.127 31.016 -0.889 RESID 90 (V): H 8.944 8.944 7.931 1.013 RESID 91 (D): N 127.947 127.947 116.828 11.119 RESID 91 (D): CA 49.968 49.968 55.125 -5.157 RESID 91 (D): CB 38.862 38.862 39.786 -0.924 RESID 91 (D): H 8.320 8.320 8.386 -0.066 RESID 92 (D): CA 52.018 52.018 54.565 -2.547 RESID 92 (D): CB 38.447 38.447 41.963 -3.516 RESID 93 (N): N 118.727 118.727 120.438 -1.711 RESID 93 (N): CA 51.153 51.153 52.947 -1.794 RESID 93 (N): CB 36.371 36.371 40.241 -3.870 RESID 93 (N): H 8.396 8.396 8.364 0.032 RESID 94 (E): N 120.824 120.824 125.059 -4.235 RESID 94 (E): CA 54.389 54.389 57.368 -2.979 RESID 94 (E): CB 27.270 27.270 30.198 -2.928 RESID 94 (E): H 8.266 8.266 8.746 -0.480 RESID 95 (K): N 121.079 121.079 118.606 2.473 RESID 95 (K): HA 4.156 4.156 4.577 -0.421 RESID 95 (K): CA 53.841 53.841 55.656 -1.815 RESID 95 (K): CB 30.173 30.173 34.080 -3.907 RESID 95 (K): H 8.055 8.055 8.028 0.027 RESID 96 (A): N 124.103 124.103 124.258 -0.155 RESID 96 (A): HA 4.202 4.202 4.556 -0.354 RESID 96 (A): CA 49.727 49.727 51.476 -1.749 RESID 96 (A): CB 16.752 16.752 19.993 -3.241 RESID 96 (A): H 8.053 8.053 8.341 -0.288 RESID 97 (K): N 121.893 121.893 121.254 0.639 RESID 97 (K): HA 4.885 4.885 4.553 0.332 RESID 97 (K): CA 51.459 51.459 55.274 -3.815 RESID 97 (K): H 8.091 8.091 8.607 -0.516 RESID 98 (P): HA 4.436 4.436 4.298 0.138 RESID 98 (P): CA 60.025 60.025 64.293 -4.268 RESID 98 (P): CB 29.542 29.542 32.087 -2.546 RESID 99 (K): N 121.497 121.497 115.126 6.371 RESID 99 (K): HA 4.365 4.365 4.488 -0.123 RESID 99 (K): CA 52.659 52.659 55.124 -2.465 RESID 99 (K): CB 31.973 31.973 35.185 -3.212 RESID 99 (K): H 8.241 8.241 7.525 0.716 RESID 102 (P): HA 4.267 4.267 4.452 -0.185 RESID 102 (P): CA 61.403 61.403 63.287 -1.884 RESID 102 (P): CB 29.457 29.457 32.435 -2.978 RESID 103 (F): N 118.755 118.755 116.055 2.700 RESID 103 (F): CA 56.059 56.059 58.861 -2.802 RESID 103 (F): H 8.675 8.675 8.496 0.179 RESID 105 (T): HA 4.630 4.630 4.250 0.380 RESID 105 (T): CA 59.356 59.356 64.360 -5.004 RESID 105 (T): CB 67.299 67.299 68.275 -0.976 RESID 106 (I): N 124.035 124.035 114.828 9.207 RESID 106 (I): HA 4.631 4.631 4.318 0.313 RESID 106 (I): CA 57.730 57.730 60.220 -2.490 RESID 106 (I): CB 36.907 36.907 37.730 -0.823 RESID 106 (I): H 7.833 7.833 7.516 0.317 RESID 107 (Y): N 118.339 118.339 119.803 -1.464 RESID 107 (Y): HA 4.540 4.540 4.908 -0.368 RESID 107 (Y): CA 55.828 55.828 56.996 -1.168 RESID 107 (Y): CB 37.240 37.240 40.731 -3.491 RESID 107 (Y): H 8.925 8.925 7.445 1.480 RESID 108 (C): N 130.380 130.380 120.326 10.054 RESID 108 (C): HA 4.120 4.120 4.404 -0.284 RESID 108 (C): CA 55.950 55.950 58.234 -2.284 RESID 108 (C): CB 27.900 27.900 29.501 -1.601 RESID 108 (C): H 8.335 8.335 8.779 -0.444 RESID 109 (Y): N 126.618 126.618 124.317 2.301 RESID 109 (Y): HA 4.400 4.400 4.799 -0.399 RESID 109 (Y): CA 56.270 56.270 58.804 -2.534 RESID 109 (Y): CB 34.500 34.500 41.409 -6.909 RESID 109 (Y): H 8.011 8.011 9.677 -1.666 RESID 110 (N): N 125.398 125.398 118.911 6.487 RESID 110 (N): HA 4.802 4.802 4.872 -0.070 RESID 110 (N): CA 53.569 53.569 52.680 0.889 RESID 110 (N): CB 37.922 37.922 40.312 -2.390 RESID 110 (N): H 9.284 9.284 8.707 0.577 RESID 111 (C): N 118.921 118.921 114.858 4.063 RESID 111 (C): HA 4.910 4.910 4.180 0.730 RESID 111 (C): CA 55.986 55.986 59.791 -3.805 RESID 111 (C): CB 30.172 30.172 26.585 3.587 RESID 111 (C): H 9.171 9.171 8.562 0.609 RESID 112 (G): N 114.064 114.064 108.194 5.870 RESID 112 (G): CA 43.281 43.281 44.909 -1.628 RESID 112 (G): H 7.840 7.840 7.979 -0.139 RESID 113 (G): N 112.541 112.541 107.094 5.447 RESID 113 (G): CA 41.193 41.193 44.143 -2.950 RESID 113 (G): H 9.023 9.023 8.478 0.545 RESID 114 (K): N 119.130 119.130 121.828 -2.698 RESID 114 (K): HA 4.260 4.260 4.193 0.067 RESID 114 (K): CA 52.750 52.750 58.104 -5.354 RESID 114 (K): CB 31.680 31.680 32.229 -0.549 RESID 114 (K): H 8.200 8.200 8.686 -0.486 RESID 115 (G): N 108.864 108.864 106.613 2.251 RESID 115 (G): CA 43.073 43.073 45.443 -2.370 RESID 115 (G): H 8.501 8.501 8.369 0.132 RESID 116 (H): N 113.173 113.173 120.682 -7.509 RESID 116 (H): HA 4.431 4.431 4.218 0.213 RESID 116 (H): CA 52.400 52.400 54.666 -2.266 RESID 116 (H): CB 27.530 27.530 29.959 -2.429 RESID 116 (H): H 6.665 6.665 7.628 -0.963 RESID 117 (F): N 116.353 116.353 118.265 -1.912 RESID 117 (F): HA 4.680 4.680 4.216 0.464 RESID 117 (F): CA 54.084 54.084 58.520 -4.436 RESID 117 (F): CB 38.264 38.264 36.538 1.726 RESID 117 (F): H 8.529 8.529 8.213 0.316 RESID 118 (G): N 108.977 108.977 106.355 2.622 RESID 118 (G): CA 45.361 45.361 45.954 -0.593 RESID 118 (G): H 8.870 8.870 8.539 0.331 RESID 119 (D): N 117.997 117.997 119.923 -1.926 RESID 119 (D): HA 4.344 4.344 4.486 -0.142 RESID 119 (D): CA 53.504 53.504 56.198 -2.694 RESID 119 (D): CB 37.810 37.810 40.835 -3.025 RESID 119 (D): H 7.892 7.892 8.008 -0.116 RESID 120 (D): N 116.782 116.782 117.628 -0.846 RESID 120 (D): HA 4.855 4.855 4.777 0.078 RESID 120 (D): CA 50.685 50.685 53.803 -3.118 RESID 120 (D): CB 40.199 40.199 43.067 -2.868 RESID 120 (D): H 7.730 7.730 8.160 -0.430 RESID 121 (C): N 125.836 125.836 120.172 5.664 RESID 121 (C): HA 4.780 4.780 4.411 0.369 RESID 121 (C): CA 56.067 56.067 60.963 -4.896 RESID 121 (C): CB 28.200 28.200 28.391 -0.191 RESID 121 (C): H 7.667 7.667 8.163 -0.496 N HA C CA CB H RESID 4 (A): -4.581 0.099 ----- -5.208 -1.215 -0.790 RESID 5 (P): ----- 0.124 ----- -3.834 -1.853 ----- RESID 6 (K): 4.167 0.397 ----- -4.586 0.799 0.406 RESID 7 (C): 10.648 -0.039 ----- -3.889 -0.085 0.311 RESID 8 (N): 4.048 0.187 ----- -3.699 -3.142 -0.140 RESID 9 (N): 6.251 0.031 ----- -0.646 -2.234 1.740 RESID 10 (C): -0.943 -0.006 ----- -1.655 0.637 0.585 RESID 11 (S): 1.019 0.149 ----- -0.193 -2.369 -0.592 RESID 12 (Q): 2.305 -0.207 ----- -1.216 -4.834 0.333 RESID 13 (R): -1.014 -0.066 ----- -3.104 1.331 -0.425 RESID 14 (G): -5.806 ----- ----- -3.317 ----- -0.157 RESID 15 (H): -4.905 -0.224 ----- -1.337 -1.057 -1.068 RESID 16 (L): -0.332 0.257 ----- -4.020 0.029 0.829 RESID 17 (K): 1.697 0.910 ----- -1.794 -2.192 0.356 RESID 18 (K): 2.024 -0.113 ----- -2.593 -3.424 0.108 RESID 19 (D): -1.193 0.088 ----- -3.933 -1.510 -0.492 RESID 20 (C): 4.080 -0.878 ----- -0.694 2.297 -0.626 RESID 21 (P): ----- ----- ----- -3.993 -1.175 ----- RESID 22 (H): 5.114 ----- ----- -3.272 -2.445 -0.257 RESID 23 (I): -1.207 -0.264 ----- -2.791 -1.745 0.115 RESID 24 (I): 9.508 1.048 ----- -4.670 -0.577 1.208 RESID 25 (C): ----- ----- ----- -4.564 -1.227 ----- RESID 26 (S): 15.830 -0.519 ----- -0.873 -4.004 1.052 RESID 27 (Y): 0.564 -0.219 ----- 0.140 -1.959 1.284 RESID 28 (C): 9.839 ----- ----- -2.020 -0.795 0.685 RESID 29 (G): 4.520 ----- ----- -2.055 ----- -0.604 RESID 30 (A): 3.758 -0.544 ----- 0.438 -3.271 0.548 RESID 31 (T): 3.842 ----- ----- -7.308 -1.709 -0.132 RESID 32 (D): 6.483 -0.409 ----- -1.295 -4.904 1.630 RESID 33 (D): -1.322 ----- ----- -0.805 1.684 0.362 RESID 34 (H): -12.972 ----- ----- -3.102 5.359 -1.334 RESID 35 (Y): -5.181 ----- ----- -2.866 -3.871 0.971 RESID 36 (S): 5.111 ----- ----- -2.389 -2.980 1.236 RESID 37 (R): 2.019 ----- ----- -4.691 -3.633 0.568 RESID 38 (H): 9.198 ----- ----- 2.318 ----- -0.345 RESID 39 (C): ----- 0.200 ----- -13.527 2.029 ----- RESID 40 (P): ----- -0.352 ----- -2.649 -0.379 ----- RESID 41 (K): -0.801 -0.133 ----- -4.888 -2.713 0.675 RESID 42 (A): 3.686 -1.017 ----- -3.182 -3.069 -1.342 RESID 43 (I): -0.463 -0.454 ----- -2.073 -3.149 -0.778 RESID 44 (Q): 2.911 0.420 ----- -5.431 0.015 -0.630 RESID 45 (C): 12.637 -1.055 ----- 0.180 -3.415 0.088 RESID 46 (S): 6.151 0.143 ----- -4.288 -2.858 -0.599 RESID 47 (K): 7.620 0.036 ----- -1.669 -1.558 1.350 RESID 48 (C): ----- -0.205 ----- -6.044 0.537 0.427 RESID 49 (D): ----- 0.268 ----- -1.890 1.144 1.114 RESID 50 (E): -0.579 0.267 ----- -4.219 -0.200 -0.474 RESID 51 (V): 4.551 0.059 ----- -2.534 -2.864 0.464 RESID 52 (G): 2.670 ----- ----- -2.378 ----- 1.249 RESID 53 (H): -5.705 -0.019 ----- -2.822 -1.023 -1.538 RESID 54 (Y): -6.104 -0.188 ----- -3.582 -3.519 0.224 RESID 55 (R): 3.311 -0.198 ----- -2.709 -3.149 0.661 RESID 56 (S): 4.722 ----- ----- -1.957 -1.277 0.789 RESID 57 (Q): 5.734 -0.336 ----- -3.040 -4.884 0.610 RESID 58 (C): 7.021 -0.536 ----- -2.248 1.406 -0.599 RESID 62 (W): ----- ----- ----- 2.838 -3.377 ----- RESID 63 (K): 1.006 ----- ----- -3.682 -5.565 0.317 RESID 64 (K): -11.608 ----- ----- -3.991 ----- -0.558 RESID 65 (V): 4.034 -0.256 ----- -1.499 -5.092 0.892 RESID 66 (Q): -5.350 ----- ----- -3.615 1.535 -0.621 RESID 67 (C): 4.105 -0.582 ----- 0.215 1.029 -0.367 RESID 68 (T): ----- -0.356 ----- -2.158 -3.720 ----- RESID 69 (L): 2.250 0.108 ----- -1.633 -2.474 0.880 RESID 70 (C): 0.954 -0.355 ----- -4.326 0.176 0.953 RESID 71 (K): 1.353 -0.206 ----- -2.095 0.210 0.139 RESID 74 (K): ----- ----- ----- -1.516 -1.790 ----- RESID 75 (H): -8.451 -0.807 ----- -2.462 -4.018 -1.617 RESID 78 (E): 2.297 -0.330 ----- -0.937 4.391 0.413 RESID 81 (P): ----- 0.077 ----- -2.836 -2.254 ----- RESID 82 (S): 1.295 -0.377 ----- -0.109 -4.263 0.783 RESID 83 (I): -1.229 ----- ----- -0.128 -3.112 -0.710 RESID 84 (W): -12.731 ----- ----- -3.723 -3.906 -0.434 RESID 85 (R): -6.689 ----- ----- -4.333 -1.869 -0.064 RESID 86 (A): ----- -0.425 ----- -1.603 -3.097 ----- RESID 87 (Y): -2.130 -0.426 ----- -1.708 -1.775 -0.490 RESID 89 (L): ----- ----- ----- -0.083 -5.415 ----- RESID 90 (V): 1.258 ----- ----- -3.770 -0.889 1.013 RESID 91 (D): 11.119 ----- ----- -5.157 -0.924 -0.066 RESID 92 (D): ----- ----- ----- -2.547 -3.516 ----- RESID 93 (N): -1.711 ----- ----- -1.794 -3.870 0.032 RESID 94 (E): -4.235 ----- ----- -2.979 -2.928 -0.480 RESID 95 (K): 2.473 -0.421 ----- -1.815 -3.907 0.027 RESID 96 (A): -0.155 -0.354 ----- -1.749 -3.241 -0.288 RESID 97 (K): 0.639 0.332 ----- -3.815 ----- -0.516 RESID 98 (P): ----- 0.138 ----- -4.268 -2.546 ----- RESID 99 (K): 6.371 -0.123 ----- -2.465 -3.212 0.716 RESID 102 (P): ----- -0.185 ----- -1.884 -2.978 ----- RESID 103 (F): 2.700 ----- ----- -2.802 ----- 0.179 RESID 105 (T): ----- 0.380 ----- -5.004 -0.976 ----- RESID 106 (I): 9.207 0.313 ----- -2.490 -0.823 0.317 RESID 107 (Y): -1.464 -0.368 ----- -1.168 -3.491 1.480 RESID 108 (C): 10.054 -0.284 ----- -2.284 -1.601 -0.444 RESID 109 (Y): 2.301 -0.399 ----- -2.534 -6.909 -1.666 RESID 110 (N): 6.487 -0.070 ----- 0.889 -2.390 0.577 RESID 111 (C): 4.063 0.730 ----- -3.805 3.587 0.609 RESID 112 (G): 5.870 ----- ----- -1.628 ----- -0.139 RESID 113 (G): 5.447 ----- ----- -2.950 ----- 0.545 RESID 114 (K): -2.698 0.067 ----- -5.354 -0.549 -0.486 RESID 115 (G): 2.251 ----- ----- -2.370 ----- 0.132 RESID 116 (H): -7.509 0.213 ----- -2.266 -2.429 -0.963 RESID 117 (F): -1.912 0.464 ----- -4.436 1.726 0.316 RESID 118 (G): 2.622 ----- ----- -0.593 ----- 0.331 RESID 119 (D): -1.926 -0.142 ----- -2.694 -3.025 -0.116 RESID 120 (D): -0.846 0.078 ----- -3.118 -2.868 -0.430 RESID 121 (C): 5.664 0.369 ----- -4.896 -0.191 -0.496 DATA CS_STAT_INFO N RMS: 5.597 ppm Count: 89 Average Difference: -1.637 +/- 5.383 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 86 Average Difference: 0.084 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.339 ppm Count: 106 Average Difference: 2.681 +/- 2.000 ppm DATA CS_STAT_INFO CB RMS: 2.823 ppm Count: 95 Average Difference: 1.785 +/- 2.199 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 91 Average Difference: -0.091 +/- 0.753 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.030 3.323 RESID 3 (A): HA 4.195 4.195 4.860 -0.665 RESID 3 (A): CA 49.578 49.578 51.955 -2.377 RESID 3 (A): CB 16.811 16.811 20.996 -4.185 RESID 3 (A): H 8.182 8.182 7.997 0.185 RESID 4 (A): N 124.707 124.707 125.516 -0.809 RESID 4 (A): HA 4.460 4.460 4.252 0.208 RESID 4 (A): CA 47.760 47.760 53.097 -5.337 RESID 4 (A): CB 15.798 15.798 17.167 -1.369 RESID 4 (A): H 8.151 8.151 8.705 -0.554 RESID 5 (P): HA 4.470 4.470 4.360 0.110 RESID 5 (P): CA 59.320 59.320 63.420 -4.101 RESID 5 (P): CB 29.800 29.800 31.736 -1.936 RESID 6 (K): N 121.400 121.400 118.314 3.086 RESID 6 (K): HA 4.263 4.263 4.014 0.249 RESID 6 (K): CA 52.630 52.630 58.281 -5.651 RESID 6 (K): CB 32.000 32.000 31.826 0.174 RESID 6 (K): H 8.230 8.230 8.714 -0.484 RESID 7 (C): N 128.995 128.995 116.212 12.783 RESID 7 (C): HA 4.114 4.114 4.800 -0.686 RESID 7 (C): CA 57.020 57.020 57.342 -0.322 RESID 7 (C): CB 27.720 27.720 30.794 -3.074 RESID 7 (C): H 8.354 8.354 8.316 0.038 RESID 8 (N): N 127.325 127.325 121.900 5.425 RESID 8 (N): HA 4.705 4.705 4.549 0.156 RESID 8 (N): CA 51.910 51.910 55.329 -3.419 RESID 8 (N): CB 35.930 35.930 38.768 -2.838 RESID 8 (N): H 8.659 8.659 8.842 -0.183 RESID 9 (N): N 122.394 122.394 115.790 6.604 RESID 9 (N): HA 4.800 4.800 4.739 0.061 RESID 9 (N): CA 53.312 53.312 54.071 -0.759 RESID 9 (N): CB 37.875 37.875 38.933 -1.058 RESID 9 (N): H 9.861 9.861 7.770 2.091 RESID 10 (C): N 117.508 117.508 120.041 -2.533 RESID 10 (C): HA 4.705 4.705 4.498 0.207 RESID 10 (C): CA 56.350 56.350 59.612 -3.262 RESID 10 (C): CB 29.540 29.540 28.093 1.447 RESID 10 (C): H 8.814 8.814 8.147 0.667 RESID 11 (S): N 115.934 115.934 112.540 3.394 RESID 11 (S): HA 4.150 4.150 4.129 0.021 RESID 11 (S): CA 58.769 58.769 59.484 -0.715 RESID 11 (S): CB 59.635 59.635 62.735 -3.100 RESID 11 (S): H 7.821 7.821 8.417 -0.596 RESID 12 (Q): N 120.325 120.325 118.826 1.499 RESID 12 (Q): HA 4.361 4.361 4.434 -0.073 RESID 12 (Q): CA 52.870 52.870 55.030 -2.160 RESID 12 (Q): CB 27.913 27.913 30.484 -2.571 RESID 12 (Q): H 8.311 8.311 7.517 0.794 RESID 13 (R): N 118.657 118.657 119.916 -1.259 RESID 13 (R): HA 4.368 4.368 4.260 0.108 RESID 13 (R): CA 53.030 53.030 56.530 -3.500 RESID 13 (R): CB 32.300 32.300 30.528 1.772 RESID 13 (R): H 8.430 8.430 8.397 0.033 RESID 14 (G): N 107.015 107.015 109.930 -2.915 RESID 14 (G): CA 42.730 42.730 45.949 -3.219 RESID 14 (G): H 8.706 8.706 8.852 -0.146 RESID 15 (H): N 113.397 113.397 123.605 -10.208 RESID 15 (H): HA 4.600 4.600 4.647 -0.047 RESID 15 (H): CA 52.436 52.436 53.327 -0.891 RESID 15 (H): CB 27.887 27.887 28.301 -0.414 RESID 15 (H): H 6.998 6.998 7.986 -0.988 RESID 16 (L): N 117.239 117.239 121.384 -4.145 RESID 16 (L): HA 4.585 4.585 4.364 0.221 RESID 16 (L): CA 50.529 50.529 54.730 -4.201 RESID 16 (L): CB 42.196 42.196 42.598 -0.402 RESID 16 (L): H 8.614 8.614 7.886 0.728 RESID 17 (K): N 122.561 122.561 121.261 1.300 RESID 17 (K): HA 4.780 4.780 4.005 0.775 RESID 17 (K): CA 57.764 57.764 59.627 -1.863 RESID 17 (K): CB 29.801 29.801 31.631 -1.830 RESID 17 (K): H 8.681 8.681 8.662 0.019 RESID 18 (K): N 117.626 117.626 114.352 3.274 RESID 18 (K): HA 4.104 4.104 4.332 -0.228 RESID 18 (K): CA 55.819 55.819 57.865 -2.046 RESID 18 (K): CB 28.755 28.755 31.931 -3.176 RESID 18 (K): H 8.320 8.320 8.214 0.106 RESID 19 (D): N 118.071 118.071 120.548 -2.477 RESID 19 (D): HA 4.850 4.850 4.913 -0.063 RESID 19 (D): CA 50.832 50.832 55.654 -4.822 RESID 19 (D): CB 39.900 39.900 43.293 -3.393 RESID 19 (D): H 7.770 7.770 8.185 -0.415 RESID 20 (C): N 123.265 123.265 121.181 2.084 RESID 20 (C): HA 3.702 3.702 3.946 -0.244 RESID 20 (C): CA 59.556 59.556 63.561 -4.005 RESID 20 (C): CB 28.496 28.496 27.015 1.481 RESID 20 (C): H 7.275 7.275 8.300 -1.025 RESID 21 (P): CA 58.900 58.900 63.366 -4.466 RESID 21 (P): CB 30.720 30.720 31.326 -0.607 RESID 22 (H): N 121.576 121.576 118.540 3.036 RESID 22 (H): CA 52.484 52.484 56.404 -3.920 RESID 22 (H): CB 27.833 27.833 31.801 -3.968 RESID 22 (H): H 7.882 7.882 7.846 0.036 RESID 23 (I): N 117.100 117.100 117.001 0.099 RESID 23 (I): HA 4.170 4.170 4.590 -0.420 RESID 23 (I): CA 57.420 57.420 59.857 -2.437 RESID 23 (I): CB 36.980 36.980 37.876 -0.895 RESID 23 (I): H 8.660 8.660 8.503 0.157 RESID 24 (I): N 126.524 126.524 117.983 8.541 RESID 24 (I): HA 3.950 3.950 3.539 0.411 RESID 24 (I): CA 56.690 56.690 60.711 -4.021 RESID 24 (I): CB 37.176 37.176 38.150 -0.974 RESID 24 (I): H 8.486 8.486 7.514 0.972 RESID 25 (C): CA 56.014 56.014 56.926 -0.912 RESID 25 (C): CB 27.273 27.273 31.491 -4.218 RESID 26 (S): N 127.811 127.811 118.244 9.567 RESID 26 (S): HA 4.050 4.050 4.053 -0.003 RESID 26 (S): CA 58.170 58.170 59.785 -1.615 RESID 26 (S): CB 60.523 60.523 62.577 -2.054 RESID 26 (S): H 9.491 9.491 8.956 0.535 RESID 27 (Y): N 124.378 124.378 116.255 8.123 RESID 27 (Y): HA 4.525 4.525 4.193 0.332 RESID 27 (Y): CA 57.890 57.890 59.189 -1.299 RESID 27 (Y): CB 37.093 37.093 37.091 0.002 RESID 27 (Y): H 9.389 9.389 8.120 1.269 RESID 28 (C): N 126.900 126.900 115.139 11.761 RESID 28 (C): CA 55.921 55.921 57.708 -1.787 RESID 28 (C): CB 30.198 30.198 29.412 0.786 RESID 28 (C): H 8.490 8.490 7.946 0.544 RESID 29 (G): N 113.271 113.271 107.062 6.209 RESID 29 (G): CA 43.348 43.348 44.627 -1.279 RESID 29 (G): H 7.792 7.792 7.091 0.701 RESID 30 (A): N 124.805 124.805 121.402 3.403 RESID 30 (A): HA 4.119 4.119 4.536 -0.417 RESID 30 (A): CA 51.140 51.140 50.966 0.174 RESID 30 (A): CB 17.720 17.720 20.034 -2.314 RESID 30 (A): H 8.541 8.541 8.559 -0.018 RESID 31 (T): N 118.352 118.352 117.541 0.811 RESID 31 (T): CA 58.082 58.082 64.561 -6.479 RESID 31 (T): CB 67.072 67.072 68.697 -1.625 RESID 31 (T): H 8.544 8.544 8.772 -0.228 RESID 32 (D): N 123.222 123.222 119.183 4.039 RESID 32 (D): HA 4.043 4.043 4.654 -0.611 RESID 32 (D): CA 53.149 53.149 55.164 -2.015 RESID 32 (D): CB 36.447 36.447 41.233 -4.785 RESID 32 (D): H 9.768 9.768 8.403 1.365 RESID 33 (D): N 116.889 116.889 116.923 -0.034 RESID 33 (D): CA 53.320 53.320 53.643 -0.323 RESID 33 (D): CB 43.190 43.190 41.731 1.459 RESID 33 (D): H 8.111 8.111 7.722 0.389 RESID 34 (H): N 110.849 110.849 120.695 -9.846 RESID 34 (H): CA 53.190 53.190 57.676 -4.486 RESID 34 (H): CB 37.770 37.770 30.678 7.092 RESID 34 (H): H 6.959 6.959 8.083 -1.124 RESID 35 (Y): N 117.529 117.529 126.561 -9.032 RESID 35 (Y): CA 54.137 54.137 55.739 -1.602 RESID 35 (Y): CB 37.567 37.567 40.204 -2.637 RESID 35 (Y): H 8.813 8.813 7.827 0.986 RESID 36 (S): N 121.984 121.984 124.510 -2.526 RESID 36 (S): CA 57.520 57.520 60.229 -2.709 RESID 36 (S): CB 59.800 59.800 63.234 -3.434 RESID 36 (S): H 8.518 8.518 8.692 -0.174 RESID 37 (R): N 119.707 119.707 120.063 -0.356 RESID 37 (R): CA 51.671 51.671 57.133 -5.462 RESID 37 (R): CB 27.093 27.093 29.506 -2.413 RESID 37 (R): H 7.963 7.963 7.549 0.414 RESID 38 (H): N 125.394 125.394 114.514 10.880 RESID 38 (H): CA 56.276 56.276 56.040 0.236 RESID 38 (H): H 7.443 7.443 7.366 0.077 RESID 39 (C): HA 4.450 4.450 4.035 0.415 RESID 39 (C): CA 51.680 51.680 60.577 -8.897 RESID 39 (C): CB 28.240 28.240 26.403 1.837 RESID 40 (P): HA 4.310 4.310 4.668 -0.358 RESID 40 (P): CA 60.440 60.440 61.991 -1.551 RESID 40 (P): CB 30.300 30.300 33.387 -3.087 RESID 41 (K): N 121.400 121.400 119.508 1.892 RESID 41 (K): HA 4.079 4.079 4.797 -0.718 RESID 41 (K): CA 53.680 53.680 55.756 -2.076 RESID 41 (K): CB 29.641 29.641 31.586 -1.945 RESID 41 (K): H 8.650 8.650 8.433 0.217 RESID 42 (A): N 122.096 122.096 122.863 -0.767 RESID 42 (A): HA 3.519 3.519 4.529 -1.010 RESID 42 (A): CA 49.591 49.591 52.889 -3.298 RESID 42 (A): CB 16.456 16.456 21.052 -4.596 RESID 42 (A): H 7.201 7.201 8.809 -1.608 RESID 43 (I): N 119.646 119.646 118.808 0.838 RESID 43 (I): HA 3.731 3.731 4.376 -0.645 RESID 43 (I): CA 57.966 57.966 60.737 -2.771 RESID 43 (I): CB 35.977 35.977 38.657 -2.680 RESID 43 (I): H 7.086 7.086 8.326 -1.240 RESID 44 (Q): N 125.541 125.541 118.783 6.758 RESID 44 (Q): HA 4.432 4.432 4.732 -0.300 RESID 44 (Q): CA 51.736 51.736 54.407 -2.671 RESID 44 (Q): CB 28.084 28.084 31.640 -3.556 RESID 44 (Q): H 7.980 7.980 7.640 0.340 RESID 45 (C): N 130.678 130.678 119.457 11.221 RESID 45 (C): HA 4.120 4.120 4.536 -0.416 RESID 45 (C): CA 57.330 57.330 58.269 -0.939 RESID 45 (C): CB 28.000 28.000 28.984 -0.984 RESID 45 (C): H 8.353 8.353 8.784 -0.431 RESID 46 (S): N 124.273 124.273 118.606 5.667 RESID 46 (S): HA 4.334 4.334 4.406 -0.072 RESID 46 (S): CA 56.923 56.923 59.172 -2.249 RESID 46 (S): CB 60.400 60.400 63.193 -2.793 RESID 46 (S): H 8.466 8.466 8.434 0.032 RESID 47 (K): N 127.929 127.929 125.032 2.897 RESID 47 (K): HA 4.360 4.360 4.011 0.349 RESID 47 (K): CA 56.320 56.320 57.147 -0.827 RESID 47 (K): CB 31.300 31.300 31.397 -0.097 RESID 47 (K): H 9.720 9.720 8.562 1.158 RESID 48 (C): HA 4.590 4.590 4.099 0.491 RESID 48 (C): CA 51.500 51.500 59.618 -8.118 RESID 48 (C): CB 28.100 28.100 28.234 -0.134 RESID 48 (C): H 8.600 8.600 8.506 0.094 RESID 49 (D): HA 4.710 4.710 4.667 0.043 RESID 49 (D): CA 54.300 54.300 53.984 0.316 RESID 49 (D): CB 41.200 41.200 40.666 0.534 RESID 49 (D): H 8.830 8.830 8.283 0.547 RESID 50 (E): N 118.700 118.700 119.843 -1.143 RESID 50 (E): HA 4.295 4.295 4.587 -0.292 RESID 50 (E): CA 54.340 54.340 54.760 -0.420 RESID 50 (E): CB 28.500 28.500 32.743 -4.243 RESID 50 (E): H 8.226 8.226 7.738 0.488 RESID 51 (V): N 118.593 118.593 121.494 -2.901 RESID 51 (V): HA 4.273 4.273 4.006 0.267 RESID 51 (V): CA 59.380 59.380 63.870 -4.490 RESID 51 (V): CB 30.250 30.250 31.385 -1.135 RESID 51 (V): H 8.216 8.216 8.814 -0.598 RESID 52 (G): N 110.908 110.908 115.049 -4.141 RESID 52 (G): CA 42.690 42.690 45.590 -2.900 RESID 52 (G): H 8.630 8.630 8.460 0.170 RESID 53 (H): N 113.633 113.633 118.012 -4.379 RESID 53 (H): HA 4.590 4.590 4.827 -0.237 RESID 53 (H): CA 52.450 52.450 55.815 -3.365 RESID 53 (H): CB 28.040 28.040 31.487 -3.447 RESID 53 (H): H 6.855 6.855 8.570 -1.715 RESID 54 (Y): N 115.154 115.154 122.960 -7.806 RESID 54 (Y): HA 4.170 4.170 4.512 -0.342 RESID 54 (Y): CA 53.800 53.800 57.640 -3.840 RESID 54 (Y): CB 36.629 36.629 39.247 -2.618 RESID 54 (Y): H 8.054 8.054 8.198 -0.144 RESID 55 (R): N 126.509 126.509 123.505 3.004 RESID 55 (R): HA 3.599 3.599 3.914 -0.315 RESID 55 (R): CA 55.823 55.823 56.792 -0.969 RESID 55 (R): CB 26.221 26.221 29.325 -3.104 RESID 55 (R): H 8.490 8.490 7.668 0.822 RESID 56 (S): N 116.450 116.450 116.079 0.371 RESID 56 (S): CA 56.523 56.523 60.717 -4.194 RESID 56 (S): CB 62.261 62.261 61.742 0.519 RESID 56 (S): H 8.247 8.247 8.761 -0.514 RESID 57 (Q): N 124.678 124.678 119.323 5.355 RESID 57 (Q): HA 4.174 4.174 4.327 -0.153 RESID 57 (Q): CA 53.610 53.610 57.636 -4.026 RESID 57 (Q): CB 27.060 27.060 30.230 -3.170 RESID 57 (Q): H 8.702 8.702 7.758 0.944 RESID 58 (C): N 126.577 126.577 118.589 7.988 RESID 58 (C): HA 4.416 4.416 5.266 -0.850 RESID 58 (C): CA 55.001 55.001 55.339 -0.338 RESID 58 (C): CB 31.080 31.080 28.431 2.649 RESID 58 (C): H 7.694 7.694 8.152 -0.458 RESID 62 (W): CA 59.791 59.791 56.602 3.189 RESID 62 (W): CB 27.411 27.411 30.263 -2.852 RESID 63 (K): N 121.641 121.641 120.417 1.224 RESID 63 (K): CA 52.372 52.372 55.911 -3.539 RESID 63 (K): CB 27.792 27.792 32.300 -4.508 RESID 63 (K): H 8.033 8.033 6.858 1.175 RESID 64 (K): N 111.775 111.775 120.075 -8.300 RESID 64 (K): CA 53.743 53.743 55.937 -2.194 RESID 64 (K): H 8.104 8.104 8.468 -0.364 RESID 65 (V): N 122.037 122.037 122.443 -0.406 RESID 65 (V): HA 4.040 4.040 3.835 0.205 RESID 65 (V): CA 59.290 59.290 63.078 -3.788 RESID 65 (V): CB 29.411 29.411 31.239 -1.828 RESID 65 (V): H 8.306 8.306 7.297 1.009 RESID 66 (Q): N 121.994 121.994 128.333 -6.339 RESID 66 (Q): CA 53.603 53.603 58.334 -4.731 RESID 66 (Q): CB 30.300 30.300 29.036 1.264 RESID 66 (Q): H 8.360 8.360 8.970 -0.610 RESID 67 (C): N 121.582 121.582 117.778 3.804 RESID 67 (C): HA 4.039 4.039 4.566 -0.527 RESID 67 (C): CA 59.215 59.215 59.340 -0.125 RESID 67 (C): CB 30.532 30.532 27.369 3.163 RESID 67 (C): H 8.032 8.032 8.223 -0.191 RESID 68 (T): HA 4.046 4.046 4.055 -0.009 RESID 68 (T): CA 61.228 61.228 65.554 -4.326 RESID 68 (T): CB 65.371 65.371 68.051 -2.680 RESID 69 (L): N 124.335 124.335 115.788 8.547 RESID 69 (L): HA 4.382 4.382 4.637 -0.255 RESID 69 (L): CA 54.429 54.429 54.978 -0.549 RESID 69 (L): CB 39.790 39.790 42.880 -3.090 RESID 69 (L): H 9.024 9.024 7.921 1.103 RESID 70 (C): N 118.876 118.876 120.724 -1.848 RESID 70 (C): HA 4.336 4.336 4.582 -0.246 RESID 70 (C): CA 53.145 53.145 60.273 -7.128 RESID 70 (C): CB 29.863 29.863 28.022 1.841 RESID 70 (C): H 8.716 8.716 7.967 0.749 RESID 71 (K): N 122.961 122.961 126.402 -3.441 RESID 71 (K): HA 4.167 4.167 4.446 -0.279 RESID 71 (K): CA 53.835 53.835 55.968 -2.133 RESID 71 (K): CB 33.520 33.520 34.390 -0.870 RESID 71 (K): H 8.505 8.505 8.019 0.486 RESID 74 (K): CA 56.238 56.238 57.015 -0.777 RESID 74 (K): CB 31.243 31.243 32.724 -1.481 RESID 75 (H): N 111.915 111.915 116.230 -4.315 RESID 75 (H): HA 4.460 4.460 4.205 0.255 RESID 75 (H): CA 52.255 52.255 57.661 -5.406 RESID 75 (H): CB 28.700 28.700 27.963 0.737 RESID 75 (H): H 6.732 6.732 9.076 -2.344 RESID 78 (E): N 118.980 118.980 121.003 -2.023 RESID 78 (E): HA 4.010 4.010 3.925 0.085 RESID 78 (E): CA 56.480 56.480 58.107 -1.627 RESID 78 (E): CB 34.350 34.350 28.698 5.652 RESID 78 (E): H 8.831 8.831 8.982 -0.151 RESID 81 (P): HA 4.280 4.280 3.403 0.877 RESID 81 (P): CA 61.512 61.512 65.161 -3.649 RESID 81 (P): CB 29.514 29.514 31.037 -1.522 RESID 82 (S): N 116.172 116.172 112.979 3.193 RESID 82 (S): HA 4.105 4.105 4.169 -0.064 RESID 82 (S): CA 58.317 58.317 60.420 -2.103 RESID 82 (S): CB 60.104 60.104 62.760 -2.656 RESID 82 (S): H 8.684 8.684 8.144 0.540 RESID 83 (I): N 118.847 118.847 119.086 -0.239 RESID 83 (I): CA 59.168 59.168 60.151 -0.983 RESID 83 (I): CB 38.482 38.482 38.914 -0.432 RESID 83 (I): H 7.424 7.424 7.052 0.372 RESID 84 (W): N 115.140 115.140 121.509 -6.369 RESID 84 (W): CA 54.593 54.593 55.959 -1.366 RESID 84 (W): CB 25.868 25.868 29.793 -3.925 RESID 84 (W): H 8.131 8.131 7.487 0.644 RESID 85 (R): N 118.936 118.936 120.113 -1.177 RESID 85 (R): CA 51.218 51.218 55.345 -4.127 RESID 85 (R): CB 29.330 29.330 32.483 -3.153 RESID 85 (R): H 7.884 7.884 8.495 -0.611 RESID 86 (A): HA 3.970 3.970 4.311 -0.341 RESID 86 (A): CA 50.020 50.020 52.652 -2.632 RESID 86 (A): CB 16.400 16.400 19.335 -2.936 RESID 87 (Y): N 117.965 117.965 117.831 0.134 RESID 87 (Y): HA 4.456 4.456 4.802 -0.346 RESID 87 (Y): CA 54.928 54.928 57.529 -2.601 RESID 87 (Y): CB 40.012 40.012 40.401 -0.389 RESID 87 (Y): H 7.733 7.733 7.879 -0.146 RESID 89 (L): CA 55.641 55.641 54.657 0.984 RESID 89 (L): CB 36.799 36.799 43.506 -6.707 RESID 90 (V): N 118.969 118.969 119.834 -0.865 RESID 90 (V): CA 59.110 59.110 61.569 -2.459 RESID 90 (V): CB 30.127 30.127 32.326 -2.199 RESID 90 (V): H 8.944 8.944 8.312 0.632 RESID 91 (D): N 127.947 127.947 122.177 5.770 RESID 91 (D): CA 49.968 49.968 54.751 -4.783 RESID 91 (D): CB 38.862 38.862 41.654 -2.792 RESID 91 (D): H 8.320 8.320 7.841 0.479 RESID 92 (D): CA 52.018 52.018 53.745 -1.727 RESID 92 (D): CB 38.447 38.447 41.736 -3.289 RESID 93 (N): N 118.727 118.727 119.771 -1.044 RESID 93 (N): CA 51.153 51.153 54.736 -3.583 RESID 93 (N): CB 36.371 36.371 38.558 -2.187 RESID 93 (N): H 8.396 8.396 8.887 -0.491 RESID 94 (E): N 120.824 120.824 118.327 2.497 RESID 94 (E): CA 54.389 54.389 57.481 -3.092 RESID 94 (E): CB 27.270 27.270 29.080 -1.810 RESID 94 (E): H 8.266 8.266 8.776 -0.510 RESID 95 (K): N 121.079 121.079 117.307 3.772 RESID 95 (K): HA 4.156 4.156 4.292 -0.136 RESID 95 (K): CA 53.841 53.841 56.278 -2.437 RESID 95 (K): CB 30.173 30.173 32.808 -2.635 RESID 95 (K): H 8.055 8.055 8.195 -0.140 RESID 96 (A): N 124.103 124.103 123.656 0.447 RESID 96 (A): HA 4.202 4.202 4.353 -0.151 RESID 96 (A): CA 49.727 49.727 52.261 -2.534 RESID 96 (A): CB 16.752 16.752 19.146 -2.394 RESID 96 (A): H 8.053 8.053 8.100 -0.047 RESID 97 (K): N 121.893 121.893 121.536 0.357 RESID 97 (K): HA 4.885 4.885 4.633 0.252 RESID 97 (K): CA 51.459 51.459 54.620 -3.161 RESID 97 (K): H 8.091 8.091 8.627 -0.536 RESID 98 (P): HA 4.436 4.436 4.280 0.156 RESID 98 (P): CA 60.025 60.025 63.720 -3.695 RESID 98 (P): CB 29.542 29.542 31.869 -2.327 RESID 99 (K): N 121.497 121.497 118.072 3.425 RESID 99 (K): HA 4.365 4.365 4.077 0.288 RESID 99 (K): CA 52.659 52.659 56.629 -3.970 RESID 99 (K): CB 31.973 31.973 32.307 -0.334 RESID 99 (K): H 8.241 8.241 7.784 0.457 RESID 102 (P): HA 4.267 4.267 4.377 -0.110 RESID 102 (P): CA 61.403 61.403 63.192 -1.789 RESID 102 (P): CB 29.457 29.457 31.916 -2.459 RESID 103 (F): N 118.755 118.755 119.749 -0.994 RESID 103 (F): CA 56.059 56.059 57.036 -0.977 RESID 103 (F): H 8.675 8.675 7.685 0.990 RESID 105 (T): HA 4.630 4.630 4.236 0.394 RESID 105 (T): CA 59.356 59.356 63.300 -3.944 RESID 105 (T): CB 67.299 67.299 67.384 -0.085 RESID 106 (I): N 124.035 124.035 112.722 11.313 RESID 106 (I): HA 4.631 4.631 4.294 0.337 RESID 106 (I): CA 57.730 57.730 60.066 -2.336 RESID 106 (I): CB 36.907 36.907 37.506 -0.599 RESID 106 (I): H 7.833 7.833 7.798 0.035 RESID 107 (Y): N 118.339 118.339 121.390 -3.051 RESID 107 (Y): HA 4.540 4.540 4.842 -0.302 RESID 107 (Y): CA 55.828 55.828 57.804 -1.976 RESID 107 (Y): CB 37.240 37.240 41.028 -3.788 RESID 107 (Y): H 8.925 8.925 7.815 1.110 RESID 108 (C): N 130.380 130.380 122.415 7.965 RESID 108 (C): HA 4.120 4.120 4.774 -0.654 RESID 108 (C): CA 55.950 55.950 57.730 -1.780 RESID 108 (C): CB 27.900 27.900 30.281 -2.381 RESID 108 (C): H 8.335 8.335 7.767 0.568 RESID 109 (Y): N 126.618 126.618 127.759 -1.141 RESID 109 (Y): HA 4.400 4.400 4.594 -0.194 RESID 109 (Y): CA 56.270 56.270 59.893 -3.623 RESID 109 (Y): CB 34.500 34.500 39.617 -5.117 RESID 109 (Y): H 8.011 8.011 8.961 -0.950 RESID 110 (N): N 125.398 125.398 122.186 3.212 RESID 110 (N): HA 4.802 4.802 4.038 0.764 RESID 110 (N): CA 53.569 53.569 54.758 -1.189 RESID 110 (N): CB 37.922 37.922 37.442 0.480 RESID 110 (N): H 9.284 9.284 8.250 1.034 RESID 111 (C): N 118.921 118.921 121.091 -2.170 RESID 111 (C): HA 4.910 4.910 4.433 0.477 RESID 111 (C): CA 55.986 55.986 60.196 -4.210 RESID 111 (C): CB 30.172 30.172 28.713 1.459 RESID 111 (C): H 9.171 9.171 8.115 1.056 RESID 112 (G): N 114.064 114.064 113.170 0.894 RESID 112 (G): CA 43.281 43.281 46.255 -2.974 RESID 112 (G): H 7.840 7.840 8.555 -0.715 RESID 113 (G): N 112.541 112.541 107.936 4.605 RESID 113 (G): CA 41.193 41.193 44.399 -3.206 RESID 113 (G): H 9.023 9.023 7.979 1.044 RESID 114 (K): N 119.130 119.130 120.636 -1.506 RESID 114 (K): HA 4.260 4.260 3.720 0.540 RESID 114 (K): CA 52.750 52.750 58.940 -6.190 RESID 114 (K): CB 31.680 31.680 31.088 0.592 RESID 114 (K): H 8.200 8.200 7.410 0.790 RESID 115 (G): N 108.864 108.864 106.149 2.715 RESID 115 (G): CA 43.073 43.073 44.634 -1.561 RESID 115 (G): H 8.501 8.501 8.420 0.081 RESID 116 (H): N 113.173 113.173 118.488 -5.315 RESID 116 (H): HA 4.431 4.431 4.362 0.069 RESID 116 (H): CA 52.400 52.400 55.403 -3.002 RESID 116 (H): CB 27.530 27.530 30.114 -2.584 RESID 116 (H): H 6.665 6.665 7.599 -0.934 RESID 117 (F): N 116.353 116.353 118.132 -1.779 RESID 117 (F): HA 4.680 4.680 4.292 0.388 RESID 117 (F): CA 54.084 54.084 58.192 -4.108 RESID 117 (F): CB 38.264 38.264 36.717 1.547 RESID 117 (F): H 8.529 8.529 8.485 0.044 RESID 118 (G): N 108.977 108.977 107.640 1.337 RESID 118 (G): CA 45.361 45.361 46.597 -1.236 RESID 118 (G): H 8.870 8.870 7.576 1.294 RESID 119 (D): N 117.997 117.997 119.538 -1.541 RESID 119 (D): HA 4.344 4.344 4.554 -0.210 RESID 119 (D): CA 53.504 53.504 56.452 -2.948 RESID 119 (D): CB 37.810 37.810 41.061 -3.251 RESID 119 (D): H 7.892 7.892 8.166 -0.274 RESID 120 (D): N 116.782 116.782 118.287 -1.505 RESID 120 (D): HA 4.855 4.855 4.772 0.083 RESID 120 (D): CA 50.685 50.685 53.869 -3.184 RESID 120 (D): CB 40.199 40.199 42.635 -2.436 RESID 120 (D): H 7.730 7.730 8.005 -0.275 RESID 121 (C): N 125.836 125.836 120.702 5.134 RESID 121 (C): HA 4.780 4.780 4.391 0.389 RESID 121 (C): CA 56.067 56.067 58.732 -2.665 RESID 121 (C): CB 28.200 28.200 28.857 -0.657 RESID 121 (C): H 7.667 7.667 7.737 -0.070 N HA C CA CB H RESID 4 (A): -0.809 0.208 ----- -5.337 -1.369 -0.554 RESID 5 (P): ----- 0.110 ----- -4.101 -1.936 ----- RESID 6 (K): 3.086 0.249 ----- -5.651 0.174 -0.484 RESID 7 (C): 12.783 -0.686 ----- -0.322 -3.074 0.038 RESID 8 (N): 5.425 0.156 ----- -3.419 -2.838 -0.183 RESID 9 (N): 6.604 0.061 ----- -0.759 -1.058 2.091 RESID 10 (C): -2.533 0.207 ----- -3.262 1.447 0.667 RESID 11 (S): 3.394 0.021 ----- -0.715 -3.100 -0.596 RESID 12 (Q): 1.499 -0.073 ----- -2.160 -2.571 0.794 RESID 13 (R): -1.259 0.108 ----- -3.500 1.772 0.033 RESID 14 (G): -2.915 ----- ----- -3.219 ----- -0.146 RESID 15 (H): -10.208 -0.047 ----- -0.891 -0.414 -0.988 RESID 16 (L): -4.145 0.221 ----- -4.201 -0.402 0.728 RESID 17 (K): 1.300 0.775 ----- -1.863 -1.830 0.019 RESID 18 (K): 3.274 -0.228 ----- -2.046 -3.176 0.106 RESID 19 (D): -2.477 -0.063 ----- -4.822 -3.393 -0.415 RESID 20 (C): 2.084 -0.244 ----- -4.005 1.481 -1.025 RESID 21 (P): ----- ----- ----- -4.466 -0.607 ----- RESID 22 (H): 3.036 ----- ----- -3.920 -3.968 0.036 RESID 23 (I): 0.099 -0.420 ----- -2.437 -0.895 0.157 RESID 24 (I): 8.541 0.411 ----- -4.021 -0.974 0.972 RESID 25 (C): ----- ----- ----- -0.912 -4.218 ----- RESID 26 (S): 9.567 -0.003 ----- -1.615 -2.054 0.535 RESID 27 (Y): 8.123 0.332 ----- -1.299 0.002 1.269 RESID 28 (C): 11.761 ----- ----- -1.787 0.786 0.544 RESID 29 (G): 6.209 ----- ----- -1.279 ----- 0.701 RESID 30 (A): 3.403 -0.417 ----- 0.174 -2.314 -0.018 RESID 31 (T): 0.811 ----- ----- -6.479 -1.625 -0.228 RESID 32 (D): 4.039 -0.611 ----- -2.015 -4.785 1.365 RESID 33 (D): -0.034 ----- ----- -0.323 1.459 0.389 RESID 34 (H): -9.846 ----- ----- -4.486 7.092 -1.124 RESID 35 (Y): -9.032 ----- ----- -1.602 -2.637 0.986 RESID 36 (S): -2.526 ----- ----- -2.709 -3.434 -0.174 RESID 37 (R): -0.356 ----- ----- -5.462 -2.413 0.414 RESID 38 (H): 10.880 ----- ----- 0.236 ----- 0.077 RESID 39 (C): ----- 0.415 ----- -8.897 1.837 ----- RESID 40 (P): ----- -0.358 ----- -1.551 -3.087 ----- RESID 41 (K): 1.892 -0.718 ----- -2.076 -1.945 0.217 RESID 42 (A): -0.767 -1.010 ----- -3.298 -4.596 -1.608 RESID 43 (I): 0.838 -0.645 ----- -2.771 -2.680 -1.240 RESID 44 (Q): 6.758 -0.300 ----- -2.671 -3.556 0.340 RESID 45 (C): 11.221 -0.416 ----- -0.939 -0.984 -0.431 RESID 46 (S): 5.667 -0.072 ----- -2.249 -2.793 0.032 RESID 47 (K): 2.897 0.349 ----- -0.827 -0.097 1.158 RESID 48 (C): ----- 0.491 ----- -8.118 -0.134 0.094 RESID 49 (D): ----- 0.043 ----- 0.316 0.534 0.547 RESID 50 (E): -1.143 -0.292 ----- -0.420 -4.243 0.488 RESID 51 (V): -2.901 0.267 ----- -4.490 -1.135 -0.598 RESID 52 (G): -4.141 ----- ----- -2.900 ----- 0.170 RESID 53 (H): -4.379 -0.237 ----- -3.365 -3.447 -1.715 RESID 54 (Y): -7.806 -0.342 ----- -3.840 -2.618 -0.144 RESID 55 (R): 3.004 -0.315 ----- -0.969 -3.104 0.822 RESID 56 (S): 0.371 ----- ----- -4.194 0.519 -0.514 RESID 57 (Q): 5.355 -0.153 ----- -4.026 -3.170 0.944 RESID 58 (C): 7.988 -0.850 ----- -0.338 2.649 -0.458 RESID 62 (W): ----- ----- ----- 3.189 -2.852 ----- RESID 63 (K): 1.224 ----- ----- -3.539 -4.508 1.175 RESID 64 (K): -8.300 ----- ----- -2.194 ----- -0.364 RESID 65 (V): -0.406 0.205 ----- -3.788 -1.828 1.009 RESID 66 (Q): -6.339 ----- ----- -4.731 1.264 -0.610 RESID 67 (C): 3.804 -0.527 ----- -0.125 3.163 -0.191 RESID 68 (T): ----- -0.009 ----- -4.326 -2.680 ----- RESID 69 (L): 8.547 -0.255 ----- -0.549 -3.090 1.103 RESID 70 (C): -1.848 -0.246 ----- -7.128 1.841 0.749 RESID 71 (K): -3.441 -0.279 ----- -2.133 -0.870 0.486 RESID 74 (K): ----- ----- ----- -0.777 -1.481 ----- RESID 75 (H): -4.315 0.255 ----- -5.406 0.737 -2.344 RESID 78 (E): -2.023 0.085 ----- -1.627 5.652 -0.151 RESID 81 (P): ----- 0.877 ----- -3.649 -1.522 ----- RESID 82 (S): 3.193 -0.064 ----- -2.103 -2.656 0.540 RESID 83 (I): -0.239 ----- ----- -0.983 -0.432 0.372 RESID 84 (W): -6.369 ----- ----- -1.366 -3.925 0.644 RESID 85 (R): -1.177 ----- ----- -4.127 -3.153 -0.611 RESID 86 (A): ----- -0.341 ----- -2.632 -2.936 ----- RESID 87 (Y): 0.134 -0.346 ----- -2.601 -0.389 -0.146 RESID 89 (L): ----- ----- ----- 0.984 -6.707 ----- RESID 90 (V): -0.865 ----- ----- -2.459 -2.199 0.632 RESID 91 (D): 5.770 ----- ----- -4.783 -2.792 0.479 RESID 92 (D): ----- ----- ----- -1.727 -3.289 ----- RESID 93 (N): -1.044 ----- ----- -3.583 -2.187 -0.491 RESID 94 (E): 2.497 ----- ----- -3.092 -1.810 -0.510 RESID 95 (K): 3.772 -0.136 ----- -2.437 -2.635 -0.140 RESID 96 (A): 0.447 -0.151 ----- -2.534 -2.394 -0.047 RESID 97 (K): 0.357 0.252 ----- -3.161 ----- -0.536 RESID 98 (P): ----- 0.156 ----- -3.695 -2.327 ----- RESID 99 (K): 3.425 0.288 ----- -3.970 -0.334 0.457 RESID 102 (P): ----- -0.110 ----- -1.789 -2.459 ----- RESID 103 (F): -0.994 ----- ----- -0.977 ----- 0.990 RESID 105 (T): ----- 0.394 ----- -3.944 -0.085 ----- RESID 106 (I): 11.313 0.337 ----- -2.336 -0.599 0.035 RESID 107 (Y): -3.051 -0.302 ----- -1.976 -3.788 1.110 RESID 108 (C): 7.965 -0.654 ----- -1.780 -2.381 0.568 RESID 109 (Y): -1.141 -0.194 ----- -3.623 -5.117 -0.950 RESID 110 (N): 3.212 0.764 ----- -1.189 0.480 1.034 RESID 111 (C): -2.170 0.477 ----- -4.210 1.459 1.056 RESID 112 (G): 0.894 ----- ----- -2.974 ----- -0.715 RESID 113 (G): 4.605 ----- ----- -3.206 ----- 1.044 RESID 114 (K): -1.506 0.540 ----- -6.190 0.592 0.790 RESID 115 (G): 2.715 ----- ----- -1.561 ----- 0.081 RESID 116 (H): -5.315 0.069 ----- -3.002 -2.584 -0.934 RESID 117 (F): -1.779 0.388 ----- -4.108 1.547 0.044 RESID 118 (G): 1.337 ----- ----- -1.236 ----- 1.294 RESID 119 (D): -1.541 -0.210 ----- -2.948 -3.251 -0.274 RESID 120 (D): -1.505 0.083 ----- -3.184 -2.436 -0.275 RESID 121 (C): 5.134 0.389 ----- -2.665 -0.657 -0.070 DATA CS_STAT_INFO N RMS: 5.057 ppm Count: 89 Average Difference: -1.157 +/- 4.951 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 86 Average Difference: 0.025 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.299 ppm Count: 106 Average Difference: 2.723 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 2.694 ppm Count: 95 Average Difference: 1.502 +/- 2.248 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 91 Average Difference: -0.117 +/- 0.758 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 121.221 4.132 RESID 3 (A): HA 4.195 4.195 4.655 -0.460 RESID 3 (A): CA 49.578 49.578 51.507 -1.929 RESID 3 (A): CB 16.811 16.811 20.613 -3.802 RESID 3 (A): H 8.182 8.182 7.604 0.578 RESID 4 (A): N 124.707 124.707 126.814 -2.107 RESID 4 (A): HA 4.460 4.460 4.199 0.261 RESID 4 (A): CA 47.760 47.760 53.427 -5.667 RESID 4 (A): CB 15.798 15.798 17.299 -1.501 RESID 4 (A): H 8.151 8.151 8.935 -0.784 RESID 5 (P): HA 4.470 4.470 4.467 0.003 RESID 5 (P): CA 59.320 59.320 62.980 -3.660 RESID 5 (P): CB 29.800 29.800 31.894 -2.094 RESID 6 (K): N 121.400 121.400 117.112 4.288 RESID 6 (K): HA 4.263 4.263 3.974 0.289 RESID 6 (K): CA 52.630 52.630 56.817 -4.187 RESID 6 (K): CB 32.000 32.000 32.317 -0.317 RESID 6 (K): H 8.230 8.230 8.200 0.030 RESID 7 (C): N 128.995 128.995 115.642 13.353 RESID 7 (C): HA 4.114 4.114 4.330 -0.216 RESID 7 (C): CA 57.020 57.020 60.046 -3.026 RESID 7 (C): CB 27.720 27.720 28.031 -0.311 RESID 7 (C): H 8.354 8.354 8.281 0.073 RESID 8 (N): N 127.325 127.325 121.708 5.617 RESID 8 (N): HA 4.705 4.705 4.499 0.206 RESID 8 (N): CA 51.910 51.910 53.713 -1.803 RESID 8 (N): CB 35.930 35.930 37.787 -1.857 RESID 8 (N): H 8.659 8.659 8.133 0.526 RESID 9 (N): N 122.394 122.394 123.274 -0.880 RESID 9 (N): HA 4.800 4.800 4.326 0.474 RESID 9 (N): CA 53.312 53.312 55.920 -2.608 RESID 9 (N): CB 37.875 37.875 37.343 0.532 RESID 9 (N): H 9.861 9.861 8.623 1.238 RESID 10 (C): N 117.508 117.508 117.625 -0.117 RESID 10 (C): HA 4.705 4.705 4.555 0.150 RESID 10 (C): CA 56.350 56.350 58.506 -2.156 RESID 10 (C): CB 29.540 29.540 28.623 0.917 RESID 10 (C): H 8.814 8.814 7.912 0.902 RESID 11 (S): N 115.934 115.934 112.574 3.360 RESID 11 (S): HA 4.150 4.150 3.956 0.194 RESID 11 (S): CA 58.769 58.769 59.304 -0.535 RESID 11 (S): CB 59.635 59.635 61.598 -1.963 RESID 11 (S): H 7.821 7.821 8.705 -0.884 RESID 12 (Q): N 120.325 120.325 120.818 -0.493 RESID 12 (Q): HA 4.361 4.361 4.607 -0.246 RESID 12 (Q): CA 52.870 52.870 54.770 -1.901 RESID 12 (Q): CB 27.913 27.913 30.567 -2.654 RESID 12 (Q): H 8.311 8.311 7.561 0.750 RESID 13 (R): N 118.657 118.657 123.801 -5.144 RESID 13 (R): HA 4.368 4.368 3.975 0.393 RESID 13 (R): CA 53.030 53.030 56.776 -3.746 RESID 13 (R): CB 32.300 32.300 28.849 3.451 RESID 13 (R): H 8.430 8.430 8.918 -0.488 RESID 14 (G): N 107.015 107.015 111.188 -4.173 RESID 14 (G): CA 42.730 42.730 44.602 -1.873 RESID 14 (G): H 8.706 8.706 8.453 0.253 RESID 15 (H): N 113.397 113.397 118.381 -4.984 RESID 15 (H): HA 4.600 4.600 4.355 0.245 RESID 15 (H): CA 52.436 52.436 54.584 -2.148 RESID 15 (H): CB 27.887 27.887 28.244 -0.357 RESID 15 (H): H 6.998 6.998 8.425 -1.427 RESID 16 (L): N 117.239 117.239 119.467 -2.228 RESID 16 (L): HA 4.585 4.585 4.287 0.298 RESID 16 (L): CA 50.529 50.529 54.688 -4.159 RESID 16 (L): CB 42.196 42.196 42.453 -0.257 RESID 16 (L): H 8.614 8.614 8.280 0.334 RESID 17 (K): N 122.561 122.561 121.715 0.846 RESID 17 (K): HA 4.780 4.780 3.894 0.886 RESID 17 (K): CA 57.764 57.764 59.137 -1.373 RESID 17 (K): CB 29.801 29.801 31.974 -2.172 RESID 17 (K): H 8.681 8.681 8.111 0.570 RESID 18 (K): N 117.626 117.626 113.824 3.802 RESID 18 (K): HA 4.104 4.104 4.270 -0.166 RESID 18 (K): CA 55.819 55.819 58.024 -2.205 RESID 18 (K): CB 28.755 28.755 31.605 -2.850 RESID 18 (K): H 8.320 8.320 7.970 0.350 RESID 19 (D): N 118.071 118.071 120.697 -2.626 RESID 19 (D): HA 4.850 4.850 4.689 0.161 RESID 19 (D): CA 50.832 50.832 55.088 -4.256 RESID 19 (D): CB 39.900 39.900 42.052 -2.152 RESID 19 (D): H 7.770 7.770 7.920 -0.150 RESID 20 (C): N 123.265 123.265 119.554 3.711 RESID 20 (C): HA 3.702 3.702 3.966 -0.264 RESID 20 (C): CA 59.556 59.556 63.183 -3.627 RESID 20 (C): CB 28.496 28.496 25.724 2.772 RESID 20 (C): H 7.275 7.275 8.234 -0.959 RESID 21 (P): CA 58.900 58.900 63.470 -4.570 RESID 21 (P): CB 30.720 30.720 31.405 -0.686 RESID 22 (H): N 121.576 121.576 120.492 1.084 RESID 22 (H): CA 52.484 52.484 56.974 -4.490 RESID 22 (H): CB 27.833 27.833 30.598 -2.764 RESID 22 (H): H 7.882 7.882 7.751 0.131 RESID 23 (I): N 117.100 117.100 117.916 -0.816 RESID 23 (I): HA 4.170 4.170 4.535 -0.365 RESID 23 (I): CA 57.420 57.420 58.775 -1.355 RESID 23 (I): CB 36.980 36.980 39.964 -2.984 RESID 23 (I): H 8.660 8.660 8.202 0.458 RESID 24 (I): N 126.524 126.524 118.875 7.649 RESID 24 (I): HA 3.950 3.950 3.588 0.362 RESID 24 (I): CA 56.690 56.690 60.379 -3.689 RESID 24 (I): CB 37.176 37.176 36.523 0.653 RESID 24 (I): H 8.486 8.486 7.957 0.529 RESID 25 (C): CA 56.014 56.014 57.963 -1.949 RESID 25 (C): CB 27.273 27.273 30.350 -3.077 RESID 26 (S): N 127.811 127.811 120.391 7.420 RESID 26 (S): HA 4.050 4.050 4.032 0.018 RESID 26 (S): CA 58.170 58.170 59.110 -0.940 RESID 26 (S): CB 60.523 60.523 62.114 -1.591 RESID 26 (S): H 9.491 9.491 8.889 0.602 RESID 27 (Y): N 124.378 124.378 116.560 7.818 RESID 27 (Y): HA 4.525 4.525 4.127 0.398 RESID 27 (Y): CA 57.890 57.890 59.375 -1.485 RESID 27 (Y): CB 37.093 37.093 37.454 -0.361 RESID 27 (Y): H 9.389 9.389 8.201 1.188 RESID 28 (C): N 126.900 126.900 115.472 11.428 RESID 28 (C): CA 55.921 55.921 58.693 -2.772 RESID 28 (C): CB 30.198 30.198 29.684 0.514 RESID 28 (C): H 8.490 8.490 7.940 0.550 RESID 29 (G): N 113.271 113.271 106.251 7.020 RESID 29 (G): CA 43.348 43.348 43.402 -0.054 RESID 29 (G): H 7.792 7.792 7.384 0.408 RESID 30 (A): N 124.805 124.805 120.847 3.958 RESID 30 (A): HA 4.119 4.119 4.438 -0.319 RESID 30 (A): CA 51.140 51.140 51.085 0.055 RESID 30 (A): CB 17.720 17.720 19.853 -2.133 RESID 30 (A): H 8.541 8.541 7.839 0.702 RESID 31 (T): N 118.352 118.352 114.548 3.804 RESID 31 (T): CA 58.082 58.082 64.461 -6.379 RESID 31 (T): CB 67.072 67.072 68.794 -1.722 RESID 31 (T): H 8.544 8.544 8.540 0.004 RESID 32 (D): N 123.222 123.222 117.765 5.457 RESID 32 (D): HA 4.043 4.043 4.674 -0.631 RESID 32 (D): CA 53.149 53.149 54.632 -1.483 RESID 32 (D): CB 36.447 36.447 41.567 -5.120 RESID 32 (D): H 9.768 9.768 8.143 1.625 RESID 33 (D): N 116.889 116.889 117.198 -0.309 RESID 33 (D): CA 53.320 53.320 53.961 -0.640 RESID 33 (D): CB 43.190 43.190 41.507 1.683 RESID 33 (D): H 8.111 8.111 7.699 0.412 RESID 34 (H): N 110.849 110.849 123.393 -12.544 RESID 34 (H): CA 53.190 53.190 56.045 -2.855 RESID 34 (H): CB 37.770 37.770 31.630 6.140 RESID 34 (H): H 6.959 6.959 7.896 -0.937 RESID 35 (Y): N 117.529 117.529 126.178 -8.649 RESID 35 (Y): CA 54.137 54.137 57.142 -3.005 RESID 35 (Y): CB 37.567 37.567 41.993 -4.426 RESID 35 (Y): H 8.813 8.813 8.168 0.645 RESID 36 (S): N 121.984 121.984 116.507 5.477 RESID 36 (S): CA 57.520 57.520 59.804 -2.284 RESID 36 (S): CB 59.800 59.800 62.944 -3.144 RESID 36 (S): H 8.518 8.518 7.586 0.932 RESID 37 (R): N 119.707 119.707 118.906 0.801 RESID 37 (R): CA 51.671 51.671 55.907 -4.236 RESID 37 (R): CB 27.093 27.093 30.409 -3.316 RESID 37 (R): H 7.963 7.963 7.181 0.782 RESID 38 (H): N 125.394 125.394 117.263 8.131 RESID 38 (H): CA 56.276 56.276 57.365 -1.089 RESID 38 (H): H 7.443 7.443 8.981 -1.538 RESID 39 (C): HA 4.450 4.450 4.003 0.447 RESID 39 (C): CA 51.680 51.680 63.987 -12.307 RESID 39 (C): CB 28.240 28.240 26.637 1.603 RESID 40 (P): HA 4.310 4.310 4.622 -0.312 RESID 40 (P): CA 60.440 60.440 64.511 -4.072 RESID 40 (P): CB 30.300 30.300 31.683 -1.383 RESID 41 (K): N 121.400 121.400 119.252 2.148 RESID 41 (K): HA 4.079 4.079 4.685 -0.606 RESID 41 (K): CA 53.680 53.680 56.385 -2.705 RESID 41 (K): CB 29.641 29.641 31.685 -2.044 RESID 41 (K): H 8.650 8.650 8.366 0.284 RESID 42 (A): N 122.096 122.096 120.922 1.174 RESID 42 (A): HA 3.519 3.519 4.523 -1.004 RESID 42 (A): CA 49.591 49.591 51.883 -2.292 RESID 42 (A): CB 16.456 16.456 20.825 -4.369 RESID 42 (A): H 7.201 7.201 7.538 -0.337 RESID 43 (I): N 119.646 119.646 120.988 -1.342 RESID 43 (I): HA 3.731 3.731 4.197 -0.466 RESID 43 (I): CA 57.966 57.966 59.708 -1.742 RESID 43 (I): CB 35.977 35.977 36.460 -0.483 RESID 43 (I): H 7.086 7.086 7.759 -0.673 RESID 44 (Q): N 125.541 125.541 117.033 8.508 RESID 44 (Q): HA 4.432 4.432 4.569 -0.137 RESID 44 (Q): CA 51.736 51.736 54.290 -2.554 RESID 44 (Q): CB 28.084 28.084 31.721 -3.637 RESID 44 (Q): H 7.980 7.980 7.303 0.677 RESID 45 (C): N 130.678 130.678 118.568 12.110 RESID 45 (C): HA 4.120 4.120 4.729 -0.609 RESID 45 (C): CA 57.330 57.330 56.882 0.448 RESID 45 (C): CB 28.000 28.000 30.118 -2.118 RESID 45 (C): H 8.353 8.353 8.228 0.125 RESID 46 (S): N 124.273 124.273 119.684 4.589 RESID 46 (S): HA 4.334 4.334 4.297 0.037 RESID 46 (S): CA 56.923 56.923 60.267 -3.344 RESID 46 (S): CB 60.400 60.400 63.384 -2.984 RESID 46 (S): H 8.466 8.466 8.613 -0.147 RESID 47 (K): N 127.929 127.929 120.024 7.905 RESID 47 (K): HA 4.360 4.360 3.939 0.421 RESID 47 (K): CA 56.320 56.320 57.627 -1.307 RESID 47 (K): CB 31.300 31.300 30.571 0.729 RESID 47 (K): H 9.720 9.720 8.890 0.830 RESID 48 (C): HA 4.590 4.590 4.674 -0.084 RESID 48 (C): CA 51.500 51.500 57.322 -5.822 RESID 48 (C): CB 28.100 28.100 30.696 -2.596 RESID 48 (C): H 8.600 8.600 7.816 0.784 RESID 49 (D): HA 4.710 4.710 4.576 0.134 RESID 49 (D): CA 54.300 54.300 54.538 -0.238 RESID 49 (D): CB 41.200 41.200 40.933 0.267 RESID 49 (D): H 8.830 8.830 8.609 0.221 RESID 50 (E): N 118.700 118.700 118.368 0.332 RESID 50 (E): HA 4.295 4.295 4.950 -0.655 RESID 50 (E): CA 54.340 54.340 54.171 0.169 RESID 50 (E): CB 28.500 28.500 33.913 -5.413 RESID 50 (E): H 8.226 8.226 7.480 0.746 RESID 51 (V): N 118.593 118.593 118.469 0.124 RESID 51 (V): HA 4.273 4.273 4.041 0.232 RESID 51 (V): CA 59.380 59.380 61.743 -2.363 RESID 51 (V): CB 30.250 30.250 29.196 1.054 RESID 51 (V): H 8.216 8.216 8.773 -0.557 RESID 52 (G): N 110.908 110.908 109.891 1.017 RESID 52 (G): CA 42.690 42.690 45.589 -2.899 RESID 52 (G): H 8.630 8.630 8.129 0.501 RESID 53 (H): N 113.633 113.633 116.789 -3.156 RESID 53 (H): HA 4.590 4.590 4.878 -0.288 RESID 53 (H): CA 52.450 52.450 54.578 -2.128 RESID 53 (H): CB 28.040 28.040 31.419 -3.378 RESID 53 (H): H 6.855 6.855 7.247 -0.392 RESID 54 (Y): N 115.154 115.154 121.438 -6.284 RESID 54 (Y): HA 4.170 4.170 4.223 -0.053 RESID 54 (Y): CA 53.800 53.800 59.003 -5.203 RESID 54 (Y): CB 36.629 36.629 38.685 -2.056 RESID 54 (Y): H 8.054 8.054 8.822 -0.768 RESID 55 (R): N 126.509 126.509 125.911 0.598 RESID 55 (R): HA 3.599 3.599 3.784 -0.185 RESID 55 (R): CA 55.823 55.823 57.182 -1.359 RESID 55 (R): CB 26.221 26.221 28.576 -2.355 RESID 55 (R): H 8.490 8.490 8.712 -0.222 RESID 56 (S): N 116.450 116.450 110.280 6.170 RESID 56 (S): CA 56.523 56.523 59.436 -2.913 RESID 56 (S): CB 62.261 62.261 61.996 0.265 RESID 56 (S): H 8.247 8.247 8.422 -0.175 RESID 57 (Q): N 124.678 124.678 116.385 8.293 RESID 57 (Q): HA 4.174 4.174 4.352 -0.178 RESID 57 (Q): CA 53.610 53.610 56.026 -2.416 RESID 57 (Q): CB 27.060 27.060 30.854 -3.794 RESID 57 (Q): H 8.702 8.702 8.107 0.595 RESID 58 (C): N 126.577 126.577 118.216 8.361 RESID 58 (C): HA 4.416 4.416 4.233 0.183 RESID 58 (C): CA 55.001 55.001 60.456 -5.455 RESID 58 (C): CB 31.080 31.080 24.850 6.230 RESID 58 (C): H 7.694 7.694 8.275 -0.581 RESID 62 (W): CA 59.791 59.791 56.566 3.225 RESID 62 (W): CB 27.411 27.411 30.685 -3.274 RESID 63 (K): N 121.641 121.641 121.482 0.159 RESID 63 (K): CA 52.372 52.372 56.092 -3.720 RESID 63 (K): CB 27.792 27.792 33.220 -5.428 RESID 63 (K): H 8.033 8.033 8.486 -0.453 RESID 64 (K): N 111.775 111.775 121.377 -9.602 RESID 64 (K): CA 53.743 53.743 55.876 -2.133 RESID 64 (K): H 8.104 8.104 8.233 -0.129 RESID 65 (V): N 122.037 122.037 122.434 -0.397 RESID 65 (V): HA 4.040 4.040 3.882 0.158 RESID 65 (V): CA 59.290 59.290 63.421 -4.131 RESID 65 (V): CB 29.411 29.411 33.533 -4.122 RESID 65 (V): H 8.306 8.306 8.192 0.114 RESID 66 (Q): N 121.994 121.994 121.588 0.406 RESID 66 (Q): CA 53.603 53.603 56.997 -3.394 RESID 66 (Q): CB 30.300 30.300 29.180 1.119 RESID 66 (Q): H 8.360 8.360 8.687 -0.327 RESID 67 (C): N 121.582 121.582 118.475 3.107 RESID 67 (C): HA 4.039 4.039 4.783 -0.744 RESID 67 (C): CA 59.215 59.215 58.272 0.944 RESID 67 (C): CB 30.532 30.532 30.256 0.276 RESID 67 (C): H 8.032 8.032 7.729 0.303 RESID 68 (T): HA 4.046 4.046 4.063 -0.017 RESID 68 (T): CA 61.228 61.228 65.122 -3.894 RESID 68 (T): CB 65.371 65.371 69.190 -3.819 RESID 69 (L): N 124.335 124.335 118.848 5.487 RESID 69 (L): HA 4.382 4.382 4.154 0.228 RESID 69 (L): CA 54.429 54.429 56.413 -1.984 RESID 69 (L): CB 39.790 39.790 41.410 -1.620 RESID 69 (L): H 9.024 9.024 8.174 0.850 RESID 70 (C): N 118.876 118.876 115.867 3.009 RESID 70 (C): HA 4.336 4.336 4.476 -0.140 RESID 70 (C): CA 53.145 53.145 58.052 -4.907 RESID 70 (C): CB 29.863 29.863 27.139 2.724 RESID 70 (C): H 8.716 8.716 7.550 1.166 RESID 71 (K): N 122.961 122.961 124.097 -1.136 RESID 71 (K): HA 4.167 4.167 4.006 0.161 RESID 71 (K): CA 53.835 53.835 57.217 -3.382 RESID 71 (K): CB 33.520 33.520 30.963 2.557 RESID 71 (K): H 8.505 8.505 7.325 1.180 RESID 74 (K): CA 56.238 56.238 55.929 0.309 RESID 74 (K): CB 31.243 31.243 33.283 -2.040 RESID 75 (H): N 111.915 111.915 123.040 -11.125 RESID 75 (H): HA 4.460 4.460 4.819 -0.359 RESID 75 (H): CA 52.255 52.255 55.411 -3.156 RESID 75 (H): CB 28.700 28.700 30.805 -2.104 RESID 75 (H): H 6.732 6.732 8.805 -2.073 RESID 78 (E): N 118.980 118.980 116.429 2.551 RESID 78 (E): HA 4.010 4.010 4.267 -0.257 RESID 78 (E): CA 56.480 56.480 57.607 -1.127 RESID 78 (E): CB 34.350 34.350 30.878 3.472 RESID 78 (E): H 8.831 8.831 7.943 0.888 RESID 81 (P): HA 4.280 4.280 4.384 -0.104 RESID 81 (P): CA 61.512 61.512 64.299 -2.787 RESID 81 (P): CB 29.514 29.514 32.135 -2.621 RESID 82 (S): N 116.172 116.172 114.370 1.802 RESID 82 (S): HA 4.105 4.105 4.628 -0.523 RESID 82 (S): CA 58.317 58.317 58.054 0.263 RESID 82 (S): CB 60.104 60.104 64.797 -4.693 RESID 82 (S): H 8.684 8.684 7.871 0.813 RESID 83 (I): N 118.847 118.847 123.830 -4.983 RESID 83 (I): CA 59.168 59.168 60.542 -1.374 RESID 83 (I): CB 38.482 38.482 39.210 -0.728 RESID 83 (I): H 7.424 7.424 8.204 -0.780 RESID 84 (W): N 115.140 115.140 126.818 -11.678 RESID 84 (W): CA 54.593 54.593 57.267 -2.675 RESID 84 (W): CB 25.868 25.868 30.174 -4.306 RESID 84 (W): H 8.131 8.131 8.343 -0.212 RESID 85 (R): N 118.936 118.936 121.091 -2.155 RESID 85 (R): CA 51.218 51.218 56.756 -5.538 RESID 85 (R): CB 29.330 29.330 30.138 -0.808 RESID 85 (R): H 7.884 7.884 7.238 0.646 RESID 86 (A): HA 3.970 3.970 4.427 -0.457 RESID 86 (A): CA 50.020 50.020 51.330 -1.310 RESID 86 (A): CB 16.400 16.400 20.114 -3.714 RESID 87 (Y): N 117.965 117.965 118.129 -0.164 RESID 87 (Y): HA 4.456 4.456 4.957 -0.501 RESID 87 (Y): CA 54.928 54.928 57.460 -2.532 RESID 87 (Y): CB 40.012 40.012 39.659 0.353 RESID 87 (Y): H 7.733 7.733 7.617 0.116 RESID 89 (L): CA 55.641 55.641 56.326 -0.685 RESID 89 (L): CB 36.799 36.799 42.768 -5.969 RESID 90 (V): N 118.969 118.969 121.510 -2.541 RESID 90 (V): CA 59.110 59.110 62.741 -3.631 RESID 90 (V): CB 30.127 30.127 32.745 -2.618 RESID 90 (V): H 8.944 8.944 8.183 0.761 RESID 91 (D): N 127.947 127.947 121.801 6.146 RESID 91 (D): CA 49.968 49.968 53.889 -3.921 RESID 91 (D): CB 38.862 38.862 39.703 -0.841 RESID 91 (D): H 8.320 8.320 8.332 -0.012 RESID 92 (D): CA 52.018 52.018 54.702 -2.684 RESID 92 (D): CB 38.447 38.447 41.915 -3.468 RESID 93 (N): N 118.727 118.727 119.338 -0.611 RESID 93 (N): CA 51.153 51.153 53.157 -2.003 RESID 93 (N): CB 36.371 36.371 39.153 -2.782 RESID 93 (N): H 8.396 8.396 8.519 -0.123 RESID 94 (E): N 120.824 120.824 121.087 -0.263 RESID 94 (E): CA 54.389 54.389 55.904 -1.514 RESID 94 (E): CB 27.270 27.270 31.466 -4.196 RESID 94 (E): H 8.266 8.266 7.882 0.384 RESID 95 (K): N 121.079 121.079 122.887 -1.808 RESID 95 (K): HA 4.156 4.156 4.694 -0.538 RESID 95 (K): CA 53.841 53.841 55.549 -1.708 RESID 95 (K): CB 30.173 30.173 34.285 -4.112 RESID 95 (K): H 8.055 8.055 8.467 -0.412 RESID 96 (A): N 124.103 124.103 125.996 -1.893 RESID 96 (A): HA 4.202 4.202 4.511 -0.309 RESID 96 (A): CA 49.727 49.727 51.853 -2.127 RESID 96 (A): CB 16.752 16.752 19.548 -2.796 RESID 96 (A): H 8.053 8.053 8.464 -0.411 RESID 97 (K): N 121.893 121.893 121.188 0.705 RESID 97 (K): HA 4.885 4.885 4.496 0.389 RESID 97 (K): CA 51.459 51.459 54.881 -3.422 RESID 97 (K): H 8.091 8.091 8.533 -0.442 RESID 98 (P): HA 4.436 4.436 4.522 -0.086 RESID 98 (P): CA 60.025 60.025 63.037 -3.012 RESID 98 (P): CB 29.542 29.542 32.387 -2.845 RESID 99 (K): N 121.497 121.497 121.422 0.075 RESID 99 (K): HA 4.365 4.365 4.558 -0.193 RESID 99 (K): CA 52.659 52.659 55.774 -3.115 RESID 99 (K): CB 31.973 31.973 34.529 -2.557 RESID 99 (K): H 8.241 8.241 8.299 -0.058 RESID 102 (P): HA 4.267 4.267 4.804 -0.537 RESID 102 (P): CA 61.403 61.403 63.324 -1.921 RESID 102 (P): CB 29.457 29.457 32.401 -2.945 RESID 103 (F): N 118.755 118.755 121.752 -2.997 RESID 103 (F): CA 56.059 56.059 57.303 -1.244 RESID 103 (F): H 8.675 8.675 8.335 0.340 RESID 105 (T): HA 4.630 4.630 3.872 0.758 RESID 105 (T): CA 59.356 59.356 63.002 -3.646 RESID 105 (T): CB 67.299 67.299 68.408 -1.109 RESID 106 (I): N 124.035 124.035 116.549 7.486 RESID 106 (I): HA 4.631 4.631 4.547 0.084 RESID 106 (I): CA 57.730 57.730 59.325 -1.595 RESID 106 (I): CB 36.907 36.907 37.904 -0.997 RESID 106 (I): H 7.833 7.833 7.934 -0.101 RESID 107 (Y): N 118.339 118.339 117.789 0.550 RESID 107 (Y): HA 4.540 4.540 5.224 -0.684 RESID 107 (Y): CA 55.828 55.828 56.707 -0.879 RESID 107 (Y): CB 37.240 37.240 40.561 -3.321 RESID 107 (Y): H 8.925 8.925 7.451 1.474 RESID 108 (C): N 130.380 130.380 119.162 11.218 RESID 108 (C): HA 4.120 4.120 4.849 -0.729 RESID 108 (C): CA 55.950 55.950 58.686 -2.736 RESID 108 (C): CB 27.900 27.900 31.302 -3.402 RESID 108 (C): H 8.335 8.335 8.764 -0.429 RESID 109 (Y): N 126.618 126.618 123.142 3.476 RESID 109 (Y): HA 4.400 4.400 4.888 -0.488 RESID 109 (Y): CA 56.270 56.270 58.429 -2.159 RESID 109 (Y): CB 34.500 34.500 38.657 -4.157 RESID 109 (Y): H 8.011 8.011 8.537 -0.526 RESID 110 (N): N 125.398 125.398 121.318 4.080 RESID 110 (N): HA 4.802 4.802 4.419 0.383 RESID 110 (N): CA 53.569 53.569 54.856 -1.287 RESID 110 (N): CB 37.922 37.922 38.231 -0.309 RESID 110 (N): H 9.284 9.284 8.567 0.717 RESID 111 (C): N 118.921 118.921 116.184 2.737 RESID 111 (C): HA 4.910 4.910 4.874 0.036 RESID 111 (C): CA 55.986 55.986 58.108 -2.122 RESID 111 (C): CB 30.172 30.172 28.732 1.440 RESID 111 (C): H 9.171 9.171 7.849 1.322 RESID 112 (G): N 114.064 114.064 109.838 4.226 RESID 112 (G): CA 43.281 43.281 45.559 -2.278 RESID 112 (G): H 7.840 7.840 7.969 -0.129 RESID 113 (G): N 112.541 112.541 106.239 6.302 RESID 113 (G): CA 41.193 41.193 44.728 -3.535 RESID 113 (G): H 9.023 9.023 7.643 1.380 RESID 114 (K): N 119.130 119.130 119.536 -0.406 RESID 114 (K): HA 4.260 4.260 4.972 -0.712 RESID 114 (K): CA 52.750 52.750 56.827 -4.077 RESID 114 (K): CB 31.680 31.680 34.121 -2.441 RESID 114 (K): H 8.200 8.200 8.428 -0.228 RESID 115 (G): N 108.864 108.864 107.210 1.654 RESID 115 (G): CA 43.073 43.073 45.391 -2.318 RESID 115 (G): H 8.501 8.501 8.556 -0.055 RESID 116 (H): N 113.173 113.173 118.108 -4.935 RESID 116 (H): HA 4.431 4.431 4.897 -0.466 RESID 116 (H): CA 52.400 52.400 54.506 -2.106 RESID 116 (H): CB 27.530 27.530 30.345 -2.815 RESID 116 (H): H 6.665 6.665 7.939 -1.274 RESID 117 (F): N 116.353 116.353 120.351 -3.998 RESID 117 (F): HA 4.680 4.680 4.477 0.203 RESID 117 (F): CA 54.084 54.084 56.340 -2.256 RESID 117 (F): CB 38.264 38.264 36.336 1.928 RESID 117 (F): H 8.529 8.529 8.581 -0.052 RESID 118 (G): N 108.977 108.977 108.737 0.240 RESID 118 (G): CA 45.361 45.361 46.733 -1.372 RESID 118 (G): H 8.870 8.870 8.049 0.821 RESID 119 (D): N 117.997 117.997 119.810 -1.813 RESID 119 (D): HA 4.344 4.344 4.337 0.007 RESID 119 (D): CA 53.504 53.504 56.593 -3.089 RESID 119 (D): CB 37.810 37.810 40.793 -2.983 RESID 119 (D): H 7.892 7.892 8.294 -0.402 RESID 120 (D): N 116.782 116.782 116.336 0.446 RESID 120 (D): HA 4.855 4.855 4.712 0.143 RESID 120 (D): CA 50.685 50.685 54.366 -3.681 RESID 120 (D): CB 40.199 40.199 42.373 -2.174 RESID 120 (D): H 7.730 7.730 8.306 -0.576 RESID 121 (C): N 125.836 125.836 119.960 5.876 RESID 121 (C): HA 4.780 4.780 4.591 0.189 RESID 121 (C): CA 56.067 56.067 58.234 -2.167 RESID 121 (C): CB 28.200 28.200 26.348 1.852 RESID 121 (C): H 7.667 7.667 8.207 -0.540 N HA C CA CB H RESID 4 (A): -2.107 0.261 ----- -5.667 -1.501 -0.784 RESID 5 (P): ----- 0.003 ----- -3.660 -2.094 ----- RESID 6 (K): 4.288 0.289 ----- -4.187 -0.317 0.030 RESID 7 (C): 13.353 -0.216 ----- -3.026 -0.311 0.073 RESID 8 (N): 5.617 0.206 ----- -1.803 -1.857 0.526 RESID 9 (N): -0.880 0.474 ----- -2.608 0.532 1.238 RESID 10 (C): -0.117 0.150 ----- -2.156 0.917 0.902 RESID 11 (S): 3.360 0.194 ----- -0.535 -1.963 -0.884 RESID 12 (Q): -0.493 -0.246 ----- -1.901 -2.654 0.750 RESID 13 (R): -5.144 0.393 ----- -3.746 3.451 -0.488 RESID 14 (G): -4.173 ----- ----- -1.873 ----- 0.253 RESID 15 (H): -4.984 0.245 ----- -2.148 -0.357 -1.427 RESID 16 (L): -2.228 0.298 ----- -4.159 -0.257 0.334 RESID 17 (K): 0.846 0.886 ----- -1.373 -2.172 0.570 RESID 18 (K): 3.802 -0.166 ----- -2.205 -2.850 0.350 RESID 19 (D): -2.626 0.161 ----- -4.256 -2.152 -0.150 RESID 20 (C): 3.711 -0.264 ----- -3.627 2.772 -0.959 RESID 21 (P): ----- ----- ----- -4.570 -0.686 ----- RESID 22 (H): 1.084 ----- ----- -4.490 -2.764 0.131 RESID 23 (I): -0.816 -0.365 ----- -1.355 -2.984 0.458 RESID 24 (I): 7.649 0.362 ----- -3.689 0.653 0.529 RESID 25 (C): ----- ----- ----- -1.949 -3.077 ----- RESID 26 (S): 7.420 0.018 ----- -0.940 -1.591 0.602 RESID 27 (Y): 7.818 0.398 ----- -1.485 -0.361 1.188 RESID 28 (C): 11.428 ----- ----- -2.772 0.514 0.550 RESID 29 (G): 7.020 ----- ----- -0.054 ----- 0.408 RESID 30 (A): 3.958 -0.319 ----- 0.055 -2.133 0.702 RESID 31 (T): 3.804 ----- ----- -6.379 -1.722 0.004 RESID 32 (D): 5.457 -0.631 ----- -1.483 -5.120 1.625 RESID 33 (D): -0.309 ----- ----- -0.640 1.683 0.412 RESID 34 (H): -12.544 ----- ----- -2.855 6.140 -0.937 RESID 35 (Y): -8.649 ----- ----- -3.005 -4.426 0.645 RESID 36 (S): 5.477 ----- ----- -2.284 -3.144 0.932 RESID 37 (R): 0.801 ----- ----- -4.236 -3.316 0.782 RESID 38 (H): 8.131 ----- ----- -1.089 ----- -1.538 RESID 39 (C): ----- 0.447 ----- -12.307 1.603 ----- RESID 40 (P): ----- -0.312 ----- -4.072 -1.383 ----- RESID 41 (K): 2.148 -0.606 ----- -2.705 -2.044 0.284 RESID 42 (A): 1.174 -1.004 ----- -2.292 -4.369 -0.337 RESID 43 (I): -1.342 -0.466 ----- -1.742 -0.483 -0.673 RESID 44 (Q): 8.508 -0.137 ----- -2.554 -3.637 0.677 RESID 45 (C): 12.110 -0.609 ----- 0.448 -2.118 0.125 RESID 46 (S): 4.589 0.037 ----- -3.344 -2.984 -0.147 RESID 47 (K): 7.905 0.421 ----- -1.307 0.729 0.830 RESID 48 (C): ----- -0.084 ----- -5.822 -2.596 0.784 RESID 49 (D): ----- 0.134 ----- -0.238 0.267 0.221 RESID 50 (E): 0.332 -0.655 ----- 0.169 -5.413 0.746 RESID 51 (V): 0.124 0.232 ----- -2.363 1.054 -0.557 RESID 52 (G): 1.017 ----- ----- -2.899 ----- 0.501 RESID 53 (H): -3.156 -0.288 ----- -2.128 -3.378 -0.392 RESID 54 (Y): -6.284 -0.053 ----- -5.203 -2.056 -0.768 RESID 55 (R): 0.598 -0.185 ----- -1.359 -2.355 -0.222 RESID 56 (S): 6.170 ----- ----- -2.913 0.265 -0.175 RESID 57 (Q): 8.293 -0.178 ----- -2.416 -3.794 0.595 RESID 58 (C): 8.361 0.183 ----- -5.455 6.230 -0.581 RESID 62 (W): ----- ----- ----- 3.225 -3.274 ----- RESID 63 (K): 0.159 ----- ----- -3.720 -5.428 -0.453 RESID 64 (K): -9.602 ----- ----- -2.133 ----- -0.129 RESID 65 (V): -0.397 0.158 ----- -4.131 -4.122 0.114 RESID 66 (Q): 0.406 ----- ----- -3.394 1.119 -0.327 RESID 67 (C): 3.107 -0.744 ----- 0.944 0.276 0.303 RESID 68 (T): ----- -0.017 ----- -3.894 -3.819 ----- RESID 69 (L): 5.487 0.228 ----- -1.984 -1.620 0.850 RESID 70 (C): 3.009 -0.140 ----- -4.907 2.724 1.166 RESID 71 (K): -1.136 0.161 ----- -3.382 2.557 1.180 RESID 74 (K): ----- ----- ----- 0.309 -2.040 ----- RESID 75 (H): -11.125 -0.359 ----- -3.156 -2.104 -2.073 RESID 78 (E): 2.551 -0.257 ----- -1.127 3.472 0.888 RESID 81 (P): ----- -0.104 ----- -2.787 -2.621 ----- RESID 82 (S): 1.802 -0.523 ----- 0.263 -4.693 0.813 RESID 83 (I): -4.983 ----- ----- -1.374 -0.728 -0.780 RESID 84 (W): -11.678 ----- ----- -2.675 -4.306 -0.212 RESID 85 (R): -2.155 ----- ----- -5.538 -0.808 0.646 RESID 86 (A): ----- -0.457 ----- -1.310 -3.714 ----- RESID 87 (Y): -0.164 -0.501 ----- -2.532 0.353 0.116 RESID 89 (L): ----- ----- ----- -0.685 -5.969 ----- RESID 90 (V): -2.541 ----- ----- -3.631 -2.618 0.761 RESID 91 (D): 6.146 ----- ----- -3.921 -0.841 -0.012 RESID 92 (D): ----- ----- ----- -2.684 -3.468 ----- RESID 93 (N): -0.611 ----- ----- -2.003 -2.782 -0.123 RESID 94 (E): -0.263 ----- ----- -1.514 -4.196 0.384 RESID 95 (K): -1.808 -0.538 ----- -1.708 -4.112 -0.412 RESID 96 (A): -1.893 -0.309 ----- -2.127 -2.796 -0.411 RESID 97 (K): 0.705 0.389 ----- -3.422 ----- -0.442 RESID 98 (P): ----- -0.086 ----- -3.012 -2.845 ----- RESID 99 (K): 0.075 -0.193 ----- -3.115 -2.557 -0.058 RESID 102 (P): ----- -0.537 ----- -1.921 -2.945 ----- RESID 103 (F): -2.997 ----- ----- -1.244 ----- 0.340 RESID 105 (T): ----- 0.758 ----- -3.646 -1.109 ----- RESID 106 (I): 7.486 0.084 ----- -1.595 -0.997 -0.101 RESID 107 (Y): 0.550 -0.684 ----- -0.879 -3.321 1.474 RESID 108 (C): 11.218 -0.729 ----- -2.736 -3.402 -0.429 RESID 109 (Y): 3.476 -0.488 ----- -2.159 -4.157 -0.526 RESID 110 (N): 4.080 0.383 ----- -1.287 -0.309 0.717 RESID 111 (C): 2.737 0.036 ----- -2.122 1.440 1.322 RESID 112 (G): 4.226 ----- ----- -2.278 ----- -0.129 RESID 113 (G): 6.302 ----- ----- -3.535 ----- 1.380 RESID 114 (K): -0.406 -0.712 ----- -4.077 -2.441 -0.228 RESID 115 (G): 1.654 ----- ----- -2.318 ----- -0.055 RESID 116 (H): -4.935 -0.466 ----- -2.106 -2.815 -1.274 RESID 117 (F): -3.998 0.203 ----- -2.256 1.928 -0.052 RESID 118 (G): 0.240 ----- ----- -1.372 ----- 0.821 RESID 119 (D): -1.813 0.007 ----- -3.089 -2.983 -0.402 RESID 120 (D): 0.446 0.143 ----- -3.681 -2.174 -0.576 RESID 121 (C): 5.876 0.189 ----- -2.167 1.852 -0.540 DATA CS_STAT_INFO N RMS: 5.316 ppm Count: 89 Average Difference: -1.392 +/- 5.160 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 86 Average Difference: 0.084 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.126 ppm Count: 106 Average Difference: 2.549 +/- 1.819 ppm DATA CS_STAT_INFO CB RMS: 2.839 ppm Count: 95 Average Difference: 1.535 +/- 2.401 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 91 Average Difference: -0.130 +/- 0.712 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 125.161 0.192 RESID 3 (A): HA 4.195 4.195 4.160 0.035 RESID 3 (A): CA 49.578 49.578 52.642 -3.064 RESID 3 (A): CB 16.811 16.811 18.116 -1.305 RESID 3 (A): H 8.182 8.182 8.524 -0.342 RESID 4 (A): N 124.707 124.707 123.390 1.317 RESID 4 (A): HA 4.460 4.460 4.135 0.325 RESID 4 (A): CA 47.760 47.760 53.709 -5.949 RESID 4 (A): CB 15.798 15.798 17.791 -1.993 RESID 4 (A): H 8.151 8.151 8.669 -0.518 RESID 5 (P): HA 4.470 4.470 4.292 0.178 RESID 5 (P): CA 59.320 59.320 63.357 -4.037 RESID 5 (P): CB 29.800 29.800 31.850 -2.050 RESID 6 (K): N 121.400 121.400 117.640 3.760 RESID 6 (K): HA 4.263 4.263 4.009 0.254 RESID 6 (K): CA 52.630 52.630 58.460 -5.830 RESID 6 (K): CB 32.000 32.000 31.531 0.469 RESID 6 (K): H 8.230 8.230 8.547 -0.317 RESID 7 (C): N 128.995 128.995 116.248 12.747 RESID 7 (C): HA 4.114 4.114 4.873 -0.759 RESID 7 (C): CA 57.020 57.020 57.379 -0.359 RESID 7 (C): CB 27.720 27.720 30.824 -3.104 RESID 7 (C): H 8.354 8.354 8.302 0.052 RESID 8 (N): N 127.325 127.325 121.841 5.484 RESID 8 (N): HA 4.705 4.705 4.603 0.102 RESID 8 (N): CA 51.910 51.910 55.355 -3.445 RESID 8 (N): CB 35.930 35.930 38.727 -2.797 RESID 8 (N): H 8.659 8.659 8.744 -0.085 RESID 9 (N): N 122.394 122.394 115.277 7.117 RESID 9 (N): HA 4.800 4.800 4.697 0.103 RESID 9 (N): CA 53.312 53.312 53.120 0.192 RESID 9 (N): CB 37.875 37.875 39.685 -1.810 RESID 9 (N): H 9.861 9.861 7.981 1.880 RESID 10 (C): N 117.508 117.508 120.355 -2.847 RESID 10 (C): HA 4.705 4.705 4.758 -0.053 RESID 10 (C): CA 56.350 56.350 58.715 -2.365 RESID 10 (C): CB 29.540 29.540 29.307 0.233 RESID 10 (C): H 8.814 8.814 7.949 0.865 RESID 11 (S): N 115.934 115.934 113.738 2.196 RESID 11 (S): HA 4.150 4.150 4.530 -0.380 RESID 11 (S): CA 58.769 58.769 58.161 0.608 RESID 11 (S): CB 59.635 59.635 63.299 -3.664 RESID 11 (S): H 7.821 7.821 8.191 -0.370 RESID 12 (Q): N 120.325 120.325 119.442 0.883 RESID 12 (Q): HA 4.361 4.361 4.657 -0.296 RESID 12 (Q): CA 52.870 52.870 54.602 -1.732 RESID 12 (Q): CB 27.913 27.913 31.374 -3.461 RESID 12 (Q): H 8.311 8.311 7.950 0.361 RESID 13 (R): N 118.657 118.657 123.542 -4.885 RESID 13 (R): HA 4.368 4.368 4.622 -0.254 RESID 13 (R): CA 53.030 53.030 56.771 -3.741 RESID 13 (R): CB 32.300 32.300 29.620 2.680 RESID 13 (R): H 8.430 8.430 8.744 -0.314 RESID 14 (G): N 107.015 107.015 107.051 -0.036 RESID 14 (G): CA 42.730 42.730 45.202 -2.472 RESID 14 (G): H 8.706 8.706 8.219 0.487 RESID 15 (H): N 113.397 113.397 117.484 -4.087 RESID 15 (H): HA 4.600 4.600 4.826 -0.226 RESID 15 (H): CA 52.436 52.436 53.499 -1.063 RESID 15 (H): CB 27.887 27.887 29.174 -1.288 RESID 15 (H): H 6.998 6.998 7.531 -0.533 RESID 16 (L): N 117.239 117.239 121.283 -4.044 RESID 16 (L): HA 4.585 4.585 4.456 0.129 RESID 16 (L): CA 50.529 50.529 54.599 -4.070 RESID 16 (L): CB 42.196 42.196 42.519 -0.323 RESID 16 (L): H 8.614 8.614 8.312 0.302 RESID 17 (K): N 122.561 122.561 121.370 1.191 RESID 17 (K): HA 4.780 4.780 3.990 0.790 RESID 17 (K): CA 57.764 57.764 59.668 -1.904 RESID 17 (K): CB 29.801 29.801 31.608 -1.807 RESID 17 (K): H 8.681 8.681 8.654 0.027 RESID 18 (K): N 117.626 117.626 111.715 5.911 RESID 18 (K): HA 4.104 4.104 4.147 -0.043 RESID 18 (K): CA 55.819 55.819 58.091 -2.272 RESID 18 (K): CB 28.755 28.755 31.983 -3.228 RESID 18 (K): H 8.320 8.320 8.079 0.241 RESID 19 (D): N 118.071 118.071 118.677 -0.606 RESID 19 (D): HA 4.850 4.850 4.762 0.088 RESID 19 (D): CA 50.832 50.832 55.656 -4.824 RESID 19 (D): CB 39.900 39.900 41.842 -1.942 RESID 19 (D): H 7.770 7.770 7.766 0.004 RESID 20 (C): N 123.265 123.265 118.708 4.557 RESID 20 (C): HA 3.702 3.702 4.194 -0.492 RESID 20 (C): CA 59.556 59.556 60.452 -0.896 RESID 20 (C): CB 28.496 28.496 27.075 1.421 RESID 20 (C): H 7.275 7.275 8.020 -0.745 RESID 21 (P): CA 58.900 58.900 62.538 -3.639 RESID 21 (P): CB 30.720 30.720 32.261 -1.542 RESID 22 (H): N 121.576 121.576 120.215 1.361 RESID 22 (H): CA 52.484 52.484 56.637 -4.153 RESID 22 (H): CB 27.833 27.833 30.809 -2.976 RESID 22 (H): H 7.882 7.882 8.547 -0.665 RESID 23 (I): N 117.100 117.100 125.984 -8.884 RESID 23 (I): HA 4.170 4.170 4.178 -0.008 RESID 23 (I): CA 57.420 57.420 60.062 -2.642 RESID 23 (I): CB 36.980 36.980 39.313 -2.333 RESID 23 (I): H 8.660 8.660 8.165 0.495 RESID 24 (I): N 126.524 126.524 123.826 2.698 RESID 24 (I): HA 3.950 3.950 4.219 -0.269 RESID 24 (I): CA 56.690 56.690 61.428 -4.738 RESID 24 (I): CB 37.176 37.176 38.540 -1.364 RESID 24 (I): H 8.486 8.486 8.077 0.409 RESID 25 (C): CA 56.014 56.014 59.502 -3.487 RESID 25 (C): CB 27.273 27.273 26.377 0.896 RESID 26 (S): N 127.811 127.811 113.905 13.906 RESID 26 (S): HA 4.050 4.050 3.982 0.068 RESID 26 (S): CA 58.170 58.170 58.628 -0.458 RESID 26 (S): CB 60.523 60.523 63.114 -2.591 RESID 26 (S): H 9.491 9.491 7.672 1.819 RESID 27 (Y): N 124.378 124.378 116.890 7.488 RESID 27 (Y): HA 4.525 4.525 4.097 0.428 RESID 27 (Y): CA 57.890 57.890 59.110 -1.220 RESID 27 (Y): CB 37.093 37.093 37.047 0.046 RESID 27 (Y): H 9.389 9.389 8.162 1.227 RESID 28 (C): N 126.900 126.900 118.369 8.531 RESID 28 (C): CA 55.921 55.921 58.287 -2.366 RESID 28 (C): CB 30.198 30.198 29.086 1.112 RESID 28 (C): H 8.490 8.490 7.535 0.955 RESID 29 (G): N 113.271 113.271 115.410 -2.139 RESID 29 (G): CA 43.348 43.348 44.419 -1.071 RESID 29 (G): H 7.792 7.792 8.366 -0.574 RESID 30 (A): N 124.805 124.805 122.074 2.731 RESID 30 (A): HA 4.119 4.119 4.651 -0.532 RESID 30 (A): CA 51.140 51.140 50.129 1.011 RESID 30 (A): CB 17.720 17.720 20.811 -3.091 RESID 30 (A): H 8.541 8.541 7.847 0.694 RESID 31 (T): N 118.352 118.352 117.455 0.897 RESID 31 (T): CA 58.082 58.082 64.513 -6.431 RESID 31 (T): CB 67.072 67.072 68.759 -1.687 RESID 31 (T): H 8.544 8.544 8.616 -0.072 RESID 32 (D): N 123.222 123.222 117.023 6.199 RESID 32 (D): HA 4.043 4.043 4.625 -0.582 RESID 32 (D): CA 53.149 53.149 54.613 -1.464 RESID 32 (D): CB 36.447 36.447 41.393 -4.946 RESID 32 (D): H 9.768 9.768 7.996 1.772 RESID 33 (D): N 116.889 116.889 119.322 -2.433 RESID 33 (D): CA 53.320 53.320 54.585 -1.265 RESID 33 (D): CB 43.190 43.190 41.665 1.525 RESID 33 (D): H 8.111 8.111 7.707 0.404 RESID 34 (H): N 110.849 110.849 122.989 -12.140 RESID 34 (H): CA 53.190 53.190 56.539 -3.349 RESID 34 (H): CB 37.770 37.770 31.935 5.835 RESID 34 (H): H 6.959 6.959 8.325 -1.366 RESID 35 (Y): N 117.529 117.529 125.656 -8.127 RESID 35 (Y): CA 54.137 54.137 57.048 -2.912 RESID 35 (Y): CB 37.567 37.567 40.879 -3.312 RESID 35 (Y): H 8.813 8.813 7.872 0.941 RESID 36 (S): N 121.984 121.984 118.076 3.908 RESID 36 (S): CA 57.520 57.520 59.901 -2.381 RESID 36 (S): CB 59.800 59.800 62.866 -3.066 RESID 36 (S): H 8.518 8.518 7.555 0.963 RESID 37 (R): N 119.707 119.707 120.125 -0.418 RESID 37 (R): CA 51.671 51.671 57.731 -6.061 RESID 37 (R): CB 27.093 27.093 30.635 -3.542 RESID 37 (R): H 7.963 7.963 7.651 0.312 RESID 38 (H): N 125.394 125.394 116.537 8.857 RESID 38 (H): CA 56.276 56.276 55.546 0.730 RESID 38 (H): H 7.443 7.443 7.859 -0.416 RESID 39 (C): HA 4.450 4.450 4.109 0.341 RESID 39 (C): CA 51.680 51.680 63.730 -12.050 RESID 39 (C): CB 28.240 28.240 26.600 1.640 RESID 40 (P): HA 4.310 4.310 4.433 -0.123 RESID 40 (P): CA 60.440 60.440 62.437 -1.997 RESID 40 (P): CB 30.300 30.300 29.901 0.399 RESID 41 (K): N 121.400 121.400 118.484 2.916 RESID 41 (K): HA 4.079 4.079 4.403 -0.324 RESID 41 (K): CA 53.680 53.680 54.695 -1.015 RESID 41 (K): CB 29.641 29.641 33.609 -3.968 RESID 41 (K): H 8.650 8.650 7.833 0.817 RESID 42 (A): N 122.096 122.096 121.146 0.950 RESID 42 (A): HA 3.519 3.519 4.030 -0.511 RESID 42 (A): CA 49.591 49.591 54.610 -5.019 RESID 42 (A): CB 16.456 16.456 17.453 -0.997 RESID 42 (A): H 7.201 7.201 8.572 -1.371 RESID 43 (I): N 119.646 119.646 119.699 -0.053 RESID 43 (I): HA 3.731 3.731 4.292 -0.561 RESID 43 (I): CA 57.966 57.966 60.388 -2.422 RESID 43 (I): CB 35.977 35.977 36.403 -0.426 RESID 43 (I): H 7.086 7.086 7.847 -0.761 RESID 44 (Q): N 125.541 125.541 119.556 5.985 RESID 44 (Q): HA 4.432 4.432 4.754 -0.322 RESID 44 (Q): CA 51.736 51.736 54.469 -2.733 RESID 44 (Q): CB 28.084 28.084 33.593 -5.509 RESID 44 (Q): H 7.980 7.980 7.483 0.497 RESID 45 (C): N 130.678 130.678 118.357 12.321 RESID 45 (C): HA 4.120 4.120 4.859 -0.739 RESID 45 (C): CA 57.330 57.330 56.674 0.656 RESID 45 (C): CB 28.000 28.000 30.473 -2.473 RESID 45 (C): H 8.353 8.353 8.593 -0.240 RESID 46 (S): N 124.273 124.273 120.152 4.121 RESID 46 (S): HA 4.334 4.334 4.210 0.124 RESID 46 (S): CA 56.923 56.923 60.654 -3.731 RESID 46 (S): CB 60.400 60.400 62.707 -2.307 RESID 46 (S): H 8.466 8.466 8.822 -0.356 RESID 47 (K): N 127.929 127.929 120.235 7.694 RESID 47 (K): HA 4.360 4.360 4.240 0.120 RESID 47 (K): CA 56.320 56.320 56.682 -0.362 RESID 47 (K): CB 31.300 31.300 32.909 -1.609 RESID 47 (K): H 9.720 9.720 8.216 1.504 RESID 48 (C): HA 4.590 4.590 4.587 0.003 RESID 48 (C): CA 51.500 51.500 58.708 -7.208 RESID 48 (C): CB 28.100 28.100 29.912 -1.812 RESID 48 (C): H 8.600 8.600 7.736 0.864 RESID 49 (D): HA 4.710 4.710 4.339 0.371 RESID 49 (D): CA 54.300 54.300 56.657 -2.357 RESID 49 (D): CB 41.200 41.200 40.643 0.557 RESID 49 (D): H 8.830 8.830 8.440 0.390 RESID 50 (E): N 118.700 118.700 114.814 3.886 RESID 50 (E): HA 4.295 4.295 3.948 0.347 RESID 50 (E): CA 54.340 54.340 57.413 -3.073 RESID 50 (E): CB 28.500 28.500 28.806 -0.306 RESID 50 (E): H 8.226 8.226 8.769 -0.543 RESID 51 (V): N 118.593 118.593 115.323 3.270 RESID 51 (V): HA 4.273 4.273 4.293 -0.020 RESID 51 (V): CA 59.380 59.380 63.160 -3.780 RESID 51 (V): CB 30.250 30.250 31.839 -1.589 RESID 51 (V): H 8.216 8.216 8.047 0.169 RESID 52 (G): N 110.908 110.908 106.407 4.501 RESID 52 (G): CA 42.690 42.690 45.297 -2.607 RESID 52 (G): H 8.630 8.630 8.636 -0.006 RESID 53 (H): N 113.633 113.633 115.266 -1.633 RESID 53 (H): HA 4.590 4.590 4.642 -0.052 RESID 53 (H): CA 52.450 52.450 53.579 -1.129 RESID 53 (H): CB 28.040 28.040 31.570 -3.530 RESID 53 (H): H 6.855 6.855 7.361 -0.506 RESID 54 (Y): N 115.154 115.154 117.983 -2.829 RESID 54 (Y): HA 4.170 4.170 4.114 0.056 RESID 54 (Y): CA 53.800 53.800 59.137 -5.337 RESID 54 (Y): CB 36.629 36.629 36.904 -0.275 RESID 54 (Y): H 8.054 8.054 8.761 -0.707 RESID 55 (R): N 126.509 126.509 122.938 3.571 RESID 55 (R): HA 3.599 3.599 3.914 -0.315 RESID 55 (R): CA 55.823 55.823 57.355 -1.532 RESID 55 (R): CB 26.221 26.221 28.645 -2.425 RESID 55 (R): H 8.490 8.490 8.873 -0.383 RESID 56 (S): N 116.450 116.450 109.981 6.469 RESID 56 (S): CA 56.523 56.523 59.908 -3.385 RESID 56 (S): CB 62.261 62.261 61.752 0.509 RESID 56 (S): H 8.247 8.247 8.464 -0.217 RESID 57 (Q): N 124.678 124.678 116.278 8.400 RESID 57 (Q): HA 4.174 4.174 4.505 -0.331 RESID 57 (Q): CA 53.610 53.610 55.845 -2.235 RESID 57 (Q): CB 27.060 27.060 31.749 -4.689 RESID 57 (Q): H 8.702 8.702 7.975 0.727 RESID 58 (C): N 126.577 126.577 118.335 8.242 RESID 58 (C): HA 4.416 4.416 4.183 0.233 RESID 58 (C): CA 55.001 55.001 61.144 -6.143 RESID 58 (C): CB 31.080 31.080 26.623 4.457 RESID 58 (C): H 7.694 7.694 8.123 -0.429 RESID 62 (W): CA 59.791 59.791 56.913 2.877 RESID 62 (W): CB 27.411 27.411 29.650 -2.239 RESID 63 (K): N 121.641 121.641 120.846 0.795 RESID 63 (K): CA 52.372 52.372 55.454 -3.082 RESID 63 (K): CB 27.792 27.792 34.021 -6.229 RESID 63 (K): H 8.033 8.033 8.272 -0.239 RESID 64 (K): N 111.775 111.775 120.598 -8.823 RESID 64 (K): CA 53.743 53.743 55.537 -1.794 RESID 64 (K): H 8.104 8.104 8.206 -0.102 RESID 65 (V): N 122.037 122.037 117.636 4.401 RESID 65 (V): HA 4.040 4.040 4.240 -0.200 RESID 65 (V): CA 59.290 59.290 61.904 -2.614 RESID 65 (V): CB 29.411 29.411 32.974 -3.563 RESID 65 (V): H 8.306 8.306 8.245 0.061 RESID 66 (Q): N 121.994 121.994 121.143 0.851 RESID 66 (Q): CA 53.603 53.603 57.619 -4.016 RESID 66 (Q): CB 30.300 30.300 27.624 2.676 RESID 66 (Q): H 8.360 8.360 8.736 -0.376 RESID 67 (C): N 121.582 121.582 117.324 4.258 RESID 67 (C): HA 4.039 4.039 4.620 -0.581 RESID 67 (C): CA 59.215 59.215 59.467 -0.252 RESID 67 (C): CB 30.532 30.532 26.933 3.599 RESID 67 (C): H 8.032 8.032 7.895 0.137 RESID 68 (T): HA 4.046 4.046 3.919 0.127 RESID 68 (T): CA 61.228 61.228 65.118 -3.890 RESID 68 (T): CB 65.371 65.371 67.727 -2.356 RESID 69 (L): N 124.335 124.335 118.407 5.928 RESID 69 (L): HA 4.382 4.382 4.226 0.156 RESID 69 (L): CA 54.429 54.429 55.046 -0.617 RESID 69 (L): CB 39.790 39.790 42.354 -2.564 RESID 69 (L): H 9.024 9.024 7.425 1.599 RESID 70 (C): N 118.876 118.876 116.970 1.906 RESID 70 (C): HA 4.336 4.336 4.379 -0.043 RESID 70 (C): CA 53.145 53.145 60.087 -6.942 RESID 70 (C): CB 29.863 29.863 28.622 1.241 RESID 70 (C): H 8.716 8.716 7.528 1.188 RESID 71 (K): N 122.961 122.961 118.902 4.059 RESID 71 (K): HA 4.167 4.167 3.875 0.292 RESID 71 (K): CA 53.835 53.835 57.780 -3.945 RESID 71 (K): CB 33.520 33.520 31.445 2.075 RESID 71 (K): H 8.505 8.505 8.739 -0.234 RESID 74 (K): CA 56.238 56.238 59.029 -2.791 RESID 74 (K): CB 31.243 31.243 32.536 -1.293 RESID 75 (H): N 111.915 111.915 117.566 -5.651 RESID 75 (H): HA 4.460 4.460 4.433 0.027 RESID 75 (H): CA 52.255 52.255 58.090 -5.835 RESID 75 (H): CB 28.700 28.700 29.897 -1.197 RESID 75 (H): H 6.732 6.732 8.296 -1.564 RESID 78 (E): N 118.980 118.980 120.007 -1.027 RESID 78 (E): HA 4.010 4.010 3.937 0.073 RESID 78 (E): CA 56.480 56.480 58.194 -1.714 RESID 78 (E): CB 34.350 34.350 27.905 6.445 RESID 78 (E): H 8.831 8.831 9.019 -0.188 RESID 81 (P): HA 4.280 4.280 4.454 -0.174 RESID 81 (P): CA 61.512 61.512 62.579 -1.067 RESID 81 (P): CB 29.514 29.514 32.293 -2.779 RESID 82 (S): N 116.172 116.172 114.467 1.705 RESID 82 (S): HA 4.105 4.105 4.484 -0.379 RESID 82 (S): CA 58.317 58.317 58.037 0.280 RESID 82 (S): CB 60.104 60.104 63.231 -3.127 RESID 82 (S): H 8.684 8.684 8.161 0.523 RESID 83 (I): N 118.847 118.847 118.521 0.326 RESID 83 (I): CA 59.168 59.168 60.128 -0.960 RESID 83 (I): CB 38.482 38.482 38.498 -0.016 RESID 83 (I): H 7.424 7.424 7.382 0.042 RESID 84 (W): N 115.140 115.140 122.629 -7.489 RESID 84 (W): CA 54.593 54.593 58.315 -3.722 RESID 84 (W): CB 25.868 25.868 29.353 -3.485 RESID 84 (W): H 8.131 8.131 8.193 -0.062 RESID 85 (R): N 118.936 118.936 117.069 1.867 RESID 85 (R): CA 51.218 51.218 55.447 -4.229 RESID 85 (R): CB 29.330 29.330 30.244 -0.914 RESID 85 (R): H 7.884 7.884 7.881 0.003 RESID 86 (A): HA 3.970 3.970 4.229 -0.259 RESID 86 (A): CA 50.020 50.020 53.899 -3.879 RESID 86 (A): CB 16.400 16.400 19.275 -2.875 RESID 87 (Y): N 117.965 117.965 119.454 -1.489 RESID 87 (Y): HA 4.456 4.456 4.652 -0.196 RESID 87 (Y): CA 54.928 54.928 56.907 -1.979 RESID 87 (Y): CB 40.012 40.012 40.929 -0.917 RESID 87 (Y): H 7.733 7.733 7.831 -0.098 RESID 89 (L): CA 55.641 55.641 53.987 1.654 RESID 89 (L): CB 36.799 36.799 40.526 -3.727 RESID 90 (V): N 118.969 118.969 114.037 4.932 RESID 90 (V): CA 59.110 59.110 63.300 -4.190 RESID 90 (V): CB 30.127 30.127 30.016 0.111 RESID 90 (V): H 8.944 8.944 8.220 0.724 RESID 91 (D): N 127.947 127.947 114.962 12.985 RESID 91 (D): CA 49.968 49.968 55.161 -5.193 RESID 91 (D): CB 38.862 38.862 39.678 -0.816 RESID 91 (D): H 8.320 8.320 8.507 -0.187 RESID 92 (D): CA 52.018 52.018 54.470 -2.452 RESID 92 (D): CB 38.447 38.447 42.719 -4.272 RESID 93 (N): N 118.727 118.727 120.027 -1.300 RESID 93 (N): CA 51.153 51.153 53.878 -2.725 RESID 93 (N): CB 36.371 36.371 39.482 -3.111 RESID 93 (N): H 8.396 8.396 8.183 0.213 RESID 94 (E): N 120.824 120.824 122.970 -2.146 RESID 94 (E): CA 54.389 54.389 55.942 -1.553 RESID 94 (E): CB 27.270 27.270 31.819 -4.549 RESID 94 (E): H 8.266 8.266 8.367 -0.102 RESID 95 (K): N 121.079 121.079 124.482 -3.403 RESID 95 (K): HA 4.156 4.156 4.561 -0.405 RESID 95 (K): CA 53.841 53.841 55.703 -1.862 RESID 95 (K): CB 30.173 30.173 33.311 -3.138 RESID 95 (K): H 8.055 8.055 8.479 -0.424 RESID 96 (A): N 124.103 124.103 124.559 -0.456 RESID 96 (A): HA 4.202 4.202 4.434 -0.232 RESID 96 (A): CA 49.727 49.727 52.508 -2.780 RESID 96 (A): CB 16.752 16.752 19.337 -2.585 RESID 96 (A): H 8.053 8.053 8.254 -0.201 RESID 97 (K): N 121.893 121.893 121.528 0.365 RESID 97 (K): HA 4.885 4.885 4.454 0.431 RESID 97 (K): CA 51.459 51.459 54.237 -2.778 RESID 97 (K): H 8.091 8.091 8.133 -0.042 RESID 98 (P): HA 4.436 4.436 4.598 -0.162 RESID 98 (P): CA 60.025 60.025 62.400 -2.375 RESID 98 (P): CB 29.542 29.542 33.155 -3.613 RESID 99 (K): N 121.497 121.497 119.130 2.367 RESID 99 (K): HA 4.365 4.365 4.332 0.033 RESID 99 (K): CA 52.659 52.659 57.266 -4.606 RESID 99 (K): CB 31.973 31.973 33.020 -1.047 RESID 99 (K): H 8.241 8.241 8.438 -0.197 RESID 102 (P): HA 4.267 4.267 4.498 -0.231 RESID 102 (P): CA 61.403 61.403 63.116 -1.713 RESID 102 (P): CB 29.457 29.457 32.234 -2.777 RESID 103 (F): N 118.755 118.755 118.854 -0.099 RESID 103 (F): CA 56.059 56.059 57.541 -1.482 RESID 103 (F): H 8.675 8.675 8.149 0.526 RESID 105 (T): HA 4.630 4.630 4.381 0.249 RESID 105 (T): CA 59.356 59.356 63.009 -3.653 RESID 105 (T): CB 67.299 67.299 69.258 -1.960 RESID 106 (I): N 124.035 124.035 121.725 2.310 RESID 106 (I): HA 4.631 4.631 4.228 0.403 RESID 106 (I): CA 57.730 57.730 61.179 -3.449 RESID 106 (I): CB 36.907 36.907 38.471 -1.564 RESID 106 (I): H 7.833 7.833 7.419 0.414 RESID 107 (Y): N 118.339 118.339 122.291 -3.952 RESID 107 (Y): HA 4.540 4.540 4.721 -0.181 RESID 107 (Y): CA 55.828 55.828 56.983 -1.155 RESID 107 (Y): CB 37.240 37.240 40.558 -3.318 RESID 107 (Y): H 8.925 8.925 7.923 1.002 RESID 108 (C): N 130.380 130.380 119.867 10.513 RESID 108 (C): HA 4.120 4.120 4.634 -0.514 RESID 108 (C): CA 55.950 55.950 58.389 -2.439 RESID 108 (C): CB 27.900 27.900 28.162 -0.262 RESID 108 (C): H 8.335 8.335 8.584 -0.249 RESID 109 (Y): N 126.618 126.618 120.456 6.162 RESID 109 (Y): HA 4.400 4.400 4.447 -0.047 RESID 109 (Y): CA 56.270 56.270 59.589 -3.319 RESID 109 (Y): CB 34.500 34.500 37.806 -3.306 RESID 109 (Y): H 8.011 8.011 8.363 -0.352 RESID 110 (N): N 125.398 125.398 117.642 7.756 RESID 110 (N): HA 4.802 4.802 4.719 0.083 RESID 110 (N): CA 53.569 53.569 54.484 -0.915 RESID 110 (N): CB 37.922 37.922 38.679 -0.757 RESID 110 (N): H 9.284 9.284 8.457 0.827 RESID 111 (C): N 118.921 118.921 116.823 2.098 RESID 111 (C): HA 4.910 4.910 4.767 0.143 RESID 111 (C): CA 55.986 55.986 58.244 -2.258 RESID 111 (C): CB 30.172 30.172 30.288 -0.116 RESID 111 (C): H 9.171 9.171 7.905 1.266 RESID 112 (G): N 114.064 114.064 108.616 5.448 RESID 112 (G): CA 43.281 43.281 45.663 -2.382 RESID 112 (G): H 7.840 7.840 8.843 -1.003 RESID 113 (G): N 112.541 112.541 106.448 6.093 RESID 113 (G): CA 41.193 41.193 44.986 -3.793 RESID 113 (G): H 9.023 9.023 7.375 1.648 RESID 114 (K): N 119.130 119.130 118.170 0.960 RESID 114 (K): HA 4.260 4.260 4.264 -0.004 RESID 114 (K): CA 52.750 52.750 57.106 -4.356 RESID 114 (K): CB 31.680 31.680 32.785 -1.105 RESID 114 (K): H 8.200 8.200 8.275 -0.075 RESID 115 (G): N 108.864 108.864 109.687 -0.823 RESID 115 (G): CA 43.073 43.073 44.793 -1.720 RESID 115 (G): H 8.501 8.501 8.414 0.087 RESID 116 (H): N 113.173 113.173 116.686 -3.513 RESID 116 (H): HA 4.431 4.431 4.440 -0.009 RESID 116 (H): CA 52.400 52.400 53.358 -0.958 RESID 116 (H): CB 27.530 27.530 30.784 -3.254 RESID 116 (H): H 6.665 6.665 7.744 -1.079 RESID 117 (F): N 116.353 116.353 116.089 0.264 RESID 117 (F): HA 4.680 4.680 4.073 0.607 RESID 117 (F): CA 54.084 54.084 58.388 -4.304 RESID 117 (F): CB 38.264 38.264 36.856 1.408 RESID 117 (F): H 8.529 8.529 8.535 -0.006 RESID 118 (G): N 108.977 108.977 108.167 0.810 RESID 118 (G): CA 45.361 45.361 46.573 -1.212 RESID 118 (G): H 8.870 8.870 8.848 0.022 RESID 119 (D): N 117.997 117.997 121.277 -3.280 RESID 119 (D): HA 4.344 4.344 4.467 -0.123 RESID 119 (D): CA 53.504 53.504 56.733 -3.229 RESID 119 (D): CB 37.810 37.810 40.605 -2.795 RESID 119 (D): H 7.892 7.892 8.662 -0.770 RESID 120 (D): N 116.782 116.782 117.436 -0.654 RESID 120 (D): HA 4.855 4.855 4.634 0.221 RESID 120 (D): CA 50.685 50.685 54.103 -3.418 RESID 120 (D): CB 40.199 40.199 42.014 -1.815 RESID 120 (D): H 7.730 7.730 7.914 -0.184 RESID 121 (C): N 125.836 125.836 120.072 5.764 RESID 121 (C): HA 4.780 4.780 4.304 0.476 RESID 121 (C): CA 56.067 56.067 59.366 -3.299 RESID 121 (C): CB 28.200 28.200 27.533 0.667 RESID 121 (C): H 7.667 7.667 8.069 -0.402 N HA C CA CB H RESID 4 (A): 1.317 0.325 ----- -5.949 -1.993 -0.518 RESID 5 (P): ----- 0.178 ----- -4.037 -2.050 ----- RESID 6 (K): 3.760 0.254 ----- -5.830 0.469 -0.317 RESID 7 (C): 12.747 -0.759 ----- -0.359 -3.104 0.052 RESID 8 (N): 5.484 0.102 ----- -3.445 -2.797 -0.085 RESID 9 (N): 7.117 0.103 ----- 0.192 -1.810 1.880 RESID 10 (C): -2.847 -0.053 ----- -2.365 0.233 0.865 RESID 11 (S): 2.196 -0.380 ----- 0.608 -3.664 -0.370 RESID 12 (Q): 0.883 -0.296 ----- -1.732 -3.461 0.361 RESID 13 (R): -4.885 -0.254 ----- -3.741 2.680 -0.314 RESID 14 (G): -0.036 ----- ----- -2.472 ----- 0.487 RESID 15 (H): -4.087 -0.226 ----- -1.063 -1.288 -0.533 RESID 16 (L): -4.044 0.129 ----- -4.070 -0.323 0.302 RESID 17 (K): 1.191 0.790 ----- -1.904 -1.807 0.027 RESID 18 (K): 5.911 -0.043 ----- -2.272 -3.228 0.241 RESID 19 (D): -0.606 0.088 ----- -4.824 -1.942 0.004 RESID 20 (C): 4.557 -0.492 ----- -0.896 1.421 -0.745 RESID 21 (P): ----- ----- ----- -3.639 -1.542 ----- RESID 22 (H): 1.361 ----- ----- -4.153 -2.976 -0.665 RESID 23 (I): -8.884 -0.008 ----- -2.642 -2.333 0.495 RESID 24 (I): 2.698 -0.269 ----- -4.738 -1.364 0.409 RESID 25 (C): ----- ----- ----- -3.487 0.896 ----- RESID 26 (S): 13.906 0.068 ----- -0.458 -2.591 1.819 RESID 27 (Y): 7.488 0.428 ----- -1.220 0.046 1.227 RESID 28 (C): 8.531 ----- ----- -2.366 1.112 0.955 RESID 29 (G): -2.139 ----- ----- -1.071 ----- -0.574 RESID 30 (A): 2.731 -0.532 ----- 1.011 -3.091 0.694 RESID 31 (T): 0.897 ----- ----- -6.431 -1.687 -0.072 RESID 32 (D): 6.199 -0.582 ----- -1.464 -4.946 1.772 RESID 33 (D): -2.433 ----- ----- -1.265 1.525 0.404 RESID 34 (H): -12.140 ----- ----- -3.349 5.835 -1.366 RESID 35 (Y): -8.127 ----- ----- -2.912 -3.312 0.941 RESID 36 (S): 3.908 ----- ----- -2.381 -3.066 0.963 RESID 37 (R): -0.418 ----- ----- -6.061 -3.542 0.312 RESID 38 (H): 8.857 ----- ----- 0.730 ----- -0.416 RESID 39 (C): ----- 0.341 ----- -12.050 1.640 ----- RESID 40 (P): ----- -0.123 ----- -1.997 0.399 ----- RESID 41 (K): 2.916 -0.324 ----- -1.015 -3.968 0.817 RESID 42 (A): 0.950 -0.511 ----- -5.019 -0.997 -1.371 RESID 43 (I): -0.053 -0.561 ----- -2.422 -0.426 -0.761 RESID 44 (Q): 5.985 -0.322 ----- -2.733 -5.509 0.497 RESID 45 (C): 12.321 -0.739 ----- 0.656 -2.473 -0.240 RESID 46 (S): 4.121 0.124 ----- -3.731 -2.307 -0.356 RESID 47 (K): 7.694 0.120 ----- -0.362 -1.609 1.504 RESID 48 (C): ----- 0.003 ----- -7.208 -1.812 0.864 RESID 49 (D): ----- 0.371 ----- -2.357 0.557 0.390 RESID 50 (E): 3.886 0.347 ----- -3.073 -0.306 -0.543 RESID 51 (V): 3.270 -0.020 ----- -3.780 -1.589 0.169 RESID 52 (G): 4.501 ----- ----- -2.607 ----- -0.006 RESID 53 (H): -1.633 -0.052 ----- -1.129 -3.530 -0.506 RESID 54 (Y): -2.829 0.056 ----- -5.337 -0.275 -0.707 RESID 55 (R): 3.571 -0.315 ----- -1.532 -2.425 -0.383 RESID 56 (S): 6.469 ----- ----- -3.385 0.509 -0.217 RESID 57 (Q): 8.400 -0.331 ----- -2.235 -4.689 0.727 RESID 58 (C): 8.242 0.233 ----- -6.143 4.457 -0.429 RESID 62 (W): ----- ----- ----- 2.877 -2.239 ----- RESID 63 (K): 0.795 ----- ----- -3.082 -6.229 -0.239 RESID 64 (K): -8.823 ----- ----- -1.794 ----- -0.102 RESID 65 (V): 4.401 -0.200 ----- -2.614 -3.563 0.061 RESID 66 (Q): 0.851 ----- ----- -4.016 2.676 -0.376 RESID 67 (C): 4.258 -0.581 ----- -0.252 3.599 0.137 RESID 68 (T): ----- 0.127 ----- -3.890 -2.356 ----- RESID 69 (L): 5.928 0.156 ----- -0.617 -2.564 1.599 RESID 70 (C): 1.906 -0.043 ----- -6.942 1.241 1.188 RESID 71 (K): 4.059 0.292 ----- -3.945 2.075 -0.234 RESID 74 (K): ----- ----- ----- -2.791 -1.293 ----- RESID 75 (H): -5.651 0.027 ----- -5.835 -1.197 -1.564 RESID 78 (E): -1.027 0.073 ----- -1.714 6.445 -0.188 RESID 81 (P): ----- -0.174 ----- -1.067 -2.779 ----- RESID 82 (S): 1.705 -0.379 ----- 0.280 -3.127 0.523 RESID 83 (I): 0.326 ----- ----- -0.960 -0.016 0.042 RESID 84 (W): -7.489 ----- ----- -3.722 -3.485 -0.062 RESID 85 (R): 1.867 ----- ----- -4.229 -0.914 0.003 RESID 86 (A): ----- -0.259 ----- -3.879 -2.875 ----- RESID 87 (Y): -1.489 -0.196 ----- -1.979 -0.917 -0.098 RESID 89 (L): ----- ----- ----- 1.654 -3.727 ----- RESID 90 (V): 4.932 ----- ----- -4.190 0.111 0.724 RESID 91 (D): 12.985 ----- ----- -5.193 -0.816 -0.187 RESID 92 (D): ----- ----- ----- -2.452 -4.272 ----- RESID 93 (N): -1.300 ----- ----- -2.725 -3.111 0.213 RESID 94 (E): -2.146 ----- ----- -1.553 -4.549 -0.102 RESID 95 (K): -3.403 -0.405 ----- -1.862 -3.138 -0.424 RESID 96 (A): -0.456 -0.232 ----- -2.780 -2.585 -0.201 RESID 97 (K): 0.365 0.431 ----- -2.778 ----- -0.042 RESID 98 (P): ----- -0.162 ----- -2.375 -3.613 ----- RESID 99 (K): 2.367 0.033 ----- -4.606 -1.047 -0.197 RESID 102 (P): ----- -0.231 ----- -1.713 -2.777 ----- RESID 103 (F): -0.099 ----- ----- -1.482 ----- 0.526 RESID 105 (T): ----- 0.249 ----- -3.653 -1.960 ----- RESID 106 (I): 2.310 0.403 ----- -3.449 -1.564 0.414 RESID 107 (Y): -3.952 -0.181 ----- -1.155 -3.318 1.002 RESID 108 (C): 10.513 -0.514 ----- -2.439 -0.262 -0.249 RESID 109 (Y): 6.162 -0.047 ----- -3.319 -3.306 -0.352 RESID 110 (N): 7.756 0.083 ----- -0.915 -0.757 0.827 RESID 111 (C): 2.098 0.143 ----- -2.258 -0.116 1.266 RESID 112 (G): 5.448 ----- ----- -2.382 ----- -1.003 RESID 113 (G): 6.093 ----- ----- -3.793 ----- 1.648 RESID 114 (K): 0.960 -0.004 ----- -4.356 -1.105 -0.075 RESID 115 (G): -0.823 ----- ----- -1.720 ----- 0.087 RESID 116 (H): -3.513 -0.009 ----- -0.958 -3.254 -1.079 RESID 117 (F): 0.264 0.607 ----- -4.304 1.408 -0.006 RESID 118 (G): 0.810 ----- ----- -1.212 ----- 0.022 RESID 119 (D): -3.280 -0.123 ----- -3.229 -2.795 -0.770 RESID 120 (D): -0.654 0.221 ----- -3.418 -1.815 -0.184 RESID 121 (C): 5.764 0.476 ----- -3.299 0.667 -0.402 DATA CS_STAT_INFO N RMS: 5.333 ppm Count: 89 Average Difference: -1.909 +/- 5.008 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 86 Average Difference: 0.012 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.412 ppm Count: 106 Average Difference: 2.723 +/- 2.065 ppm DATA CS_STAT_INFO CB RMS: 2.683 ppm Count: 95 Average Difference: 1.417 +/- 2.290 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 91 Average Difference: -0.104 +/- 0.717 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 127.929 -2.576 RESID 3 (A): HA 4.195 4.195 4.494 -0.299 RESID 3 (A): CA 49.578 49.578 51.365 -1.787 RESID 3 (A): CB 16.811 16.811 18.379 -1.568 RESID 3 (A): H 8.182 8.182 8.539 -0.357 RESID 4 (A): N 124.707 124.707 127.825 -3.118 RESID 4 (A): HA 4.460 4.460 4.315 0.145 RESID 4 (A): CA 47.760 47.760 54.513 -6.753 RESID 4 (A): CB 15.798 15.798 17.037 -1.239 RESID 4 (A): H 8.151 8.151 8.053 0.098 RESID 5 (P): HA 4.470 4.470 4.356 0.114 RESID 5 (P): CA 59.320 59.320 63.629 -4.309 RESID 5 (P): CB 29.800 29.800 31.821 -2.021 RESID 6 (K): N 121.400 121.400 116.958 4.442 RESID 6 (K): HA 4.263 4.263 3.896 0.367 RESID 6 (K): CA 52.630 52.630 57.968 -5.338 RESID 6 (K): CB 32.000 32.000 30.829 1.171 RESID 6 (K): H 8.230 8.230 8.745 -0.515 RESID 7 (C): N 128.995 128.995 115.800 13.195 RESID 7 (C): HA 4.114 4.114 4.483 -0.369 RESID 7 (C): CA 57.020 57.020 58.447 -1.427 RESID 7 (C): CB 27.720 27.720 31.082 -3.362 RESID 7 (C): H 8.354 8.354 7.990 0.364 RESID 8 (N): N 127.325 127.325 120.246 7.079 RESID 8 (N): HA 4.705 4.705 4.475 0.230 RESID 8 (N): CA 51.910 51.910 54.916 -3.006 RESID 8 (N): CB 35.930 35.930 39.215 -3.285 RESID 8 (N): H 8.659 8.659 8.324 0.335 RESID 9 (N): N 122.394 122.394 117.618 4.776 RESID 9 (N): HA 4.800 4.800 4.667 0.133 RESID 9 (N): CA 53.312 53.312 53.480 -0.168 RESID 9 (N): CB 37.875 37.875 38.592 -0.717 RESID 9 (N): H 9.861 9.861 8.345 1.516 RESID 10 (C): N 117.508 117.508 119.367 -1.859 RESID 10 (C): HA 4.705 4.705 4.393 0.312 RESID 10 (C): CA 56.350 56.350 58.967 -2.617 RESID 10 (C): CB 29.540 29.540 30.101 -0.561 RESID 10 (C): H 8.814 8.814 7.742 1.072 RESID 11 (S): N 115.934 115.934 115.505 0.429 RESID 11 (S): HA 4.150 4.150 4.523 -0.373 RESID 11 (S): CA 58.769 58.769 57.729 1.040 RESID 11 (S): CB 59.635 59.635 63.561 -3.926 RESID 11 (S): H 7.821 7.821 8.121 -0.300 RESID 12 (Q): N 120.325 120.325 121.983 -1.658 RESID 12 (Q): HA 4.361 4.361 4.343 0.018 RESID 12 (Q): CA 52.870 52.870 55.440 -2.570 RESID 12 (Q): CB 27.913 27.913 29.921 -2.008 RESID 12 (Q): H 8.311 8.311 7.816 0.495 RESID 13 (R): N 118.657 118.657 120.715 -2.058 RESID 13 (R): HA 4.368 4.368 4.328 0.040 RESID 13 (R): CA 53.030 53.030 55.824 -2.794 RESID 13 (R): CB 32.300 32.300 30.167 2.133 RESID 13 (R): H 8.430 8.430 8.584 -0.154 RESID 14 (G): N 107.015 107.015 112.923 -5.908 RESID 14 (G): CA 42.730 42.730 44.270 -1.540 RESID 14 (G): H 8.706 8.706 7.933 0.773 RESID 15 (H): N 113.397 113.397 114.431 -1.034 RESID 15 (H): HA 4.600 4.600 4.225 0.375 RESID 15 (H): CA 52.436 52.436 55.776 -3.340 RESID 15 (H): CB 27.887 27.887 27.256 0.631 RESID 15 (H): H 6.998 6.998 8.560 -1.562 RESID 16 (L): N 117.239 117.239 116.450 0.789 RESID 16 (L): HA 4.585 4.585 4.353 0.232 RESID 16 (L): CA 50.529 50.529 54.381 -3.852 RESID 16 (L): CB 42.196 42.196 42.428 -0.232 RESID 16 (L): H 8.614 8.614 7.980 0.634 RESID 17 (K): N 122.561 122.561 121.331 1.230 RESID 17 (K): HA 4.780 4.780 4.028 0.752 RESID 17 (K): CA 57.764 57.764 59.741 -1.977 RESID 17 (K): CB 29.801 29.801 31.716 -1.915 RESID 17 (K): H 8.681 8.681 8.649 0.032 RESID 18 (K): N 117.626 117.626 112.833 4.793 RESID 18 (K): HA 4.104 4.104 4.181 -0.077 RESID 18 (K): CA 55.819 55.819 58.145 -2.326 RESID 18 (K): CB 28.755 28.755 31.871 -3.116 RESID 18 (K): H 8.320 8.320 8.110 0.210 RESID 19 (D): N 118.071 118.071 119.311 -1.240 RESID 19 (D): HA 4.850 4.850 4.750 0.100 RESID 19 (D): CA 50.832 50.832 55.000 -4.168 RESID 19 (D): CB 39.900 39.900 41.930 -2.030 RESID 19 (D): H 7.770 7.770 7.989 -0.219 RESID 20 (C): N 123.265 123.265 120.654 2.611 RESID 20 (C): HA 3.702 3.702 4.495 -0.793 RESID 20 (C): CA 59.556 59.556 59.237 0.319 RESID 20 (C): CB 28.496 28.496 27.130 1.366 RESID 20 (C): H 7.275 7.275 7.966 -0.691 RESID 21 (P): CA 58.900 58.900 63.075 -4.175 RESID 21 (P): CB 30.720 30.720 32.158 -1.438 RESID 22 (H): N 121.576 121.576 119.911 1.665 RESID 22 (H): CA 52.484 52.484 56.401 -3.917 RESID 22 (H): CB 27.833 27.833 30.117 -2.284 RESID 22 (H): H 7.882 7.882 8.281 -0.399 RESID 23 (I): N 117.100 117.100 118.549 -1.449 RESID 23 (I): HA 4.170 4.170 4.340 -0.170 RESID 23 (I): CA 57.420 57.420 59.704 -2.284 RESID 23 (I): CB 36.980 36.980 38.711 -1.731 RESID 23 (I): H 8.660 8.660 8.231 0.429 RESID 24 (I): N 126.524 126.524 122.078 4.446 RESID 24 (I): HA 3.950 3.950 4.167 -0.217 RESID 24 (I): CA 56.690 56.690 61.010 -4.320 RESID 24 (I): CB 37.176 37.176 37.464 -0.288 RESID 24 (I): H 8.486 8.486 8.204 0.282 RESID 25 (C): CA 56.014 56.014 59.463 -3.449 RESID 25 (C): CB 27.273 27.273 28.345 -1.072 RESID 26 (S): N 127.811 127.811 121.048 6.763 RESID 26 (S): HA 4.050 4.050 4.019 0.031 RESID 26 (S): CA 58.170 58.170 59.419 -1.249 RESID 26 (S): CB 60.523 60.523 62.133 -1.609 RESID 26 (S): H 9.491 9.491 9.067 0.424 RESID 27 (Y): N 124.378 124.378 118.919 5.459 RESID 27 (Y): HA 4.525 4.525 4.184 0.341 RESID 27 (Y): CA 57.890 57.890 58.826 -0.936 RESID 27 (Y): CB 37.093 37.093 36.802 0.291 RESID 27 (Y): H 9.389 9.389 7.872 1.517 RESID 28 (C): N 126.900 126.900 114.128 12.772 RESID 28 (C): CA 55.921 55.921 58.575 -2.654 RESID 28 (C): CB 30.198 30.198 29.220 0.978 RESID 28 (C): H 8.490 8.490 7.819 0.671 RESID 29 (G): N 113.271 113.271 106.567 6.704 RESID 29 (G): CA 43.348 43.348 44.027 -0.679 RESID 29 (G): H 7.792 7.792 7.422 0.370 RESID 30 (A): N 124.805 124.805 121.242 3.563 RESID 30 (A): HA 4.119 4.119 4.343 -0.224 RESID 30 (A): CA 51.140 51.140 52.410 -1.270 RESID 30 (A): CB 17.720 17.720 19.862 -2.142 RESID 30 (A): H 8.541 8.541 8.543 -0.002 RESID 31 (T): N 118.352 118.352 111.968 6.384 RESID 31 (T): CA 58.082 58.082 62.763 -4.681 RESID 31 (T): CB 67.072 67.072 69.200 -2.127 RESID 31 (T): H 8.544 8.544 8.401 0.143 RESID 32 (D): N 123.222 123.222 122.484 0.738 RESID 32 (D): HA 4.043 4.043 4.658 -0.615 RESID 32 (D): CA 53.149 53.149 55.930 -2.781 RESID 32 (D): CB 36.447 36.447 40.942 -4.495 RESID 32 (D): H 9.768 9.768 8.703 1.065 RESID 33 (D): N 116.889 116.889 115.753 1.136 RESID 33 (D): CA 53.320 53.320 53.147 0.173 RESID 33 (D): CB 43.190 43.190 38.764 4.426 RESID 33 (D): H 8.111 8.111 8.268 -0.157 RESID 34 (H): N 110.849 110.849 120.983 -10.134 RESID 34 (H): CA 53.190 53.190 59.806 -6.616 RESID 34 (H): CB 37.770 37.770 30.461 7.309 RESID 34 (H): H 6.959 6.959 7.816 -0.857 RESID 35 (Y): N 117.529 117.529 118.210 -0.681 RESID 35 (Y): CA 54.137 54.137 61.153 -7.016 RESID 35 (Y): CB 37.567 37.567 37.729 -0.162 RESID 35 (Y): H 8.813 8.813 8.925 -0.112 RESID 36 (S): N 121.984 121.984 114.909 7.075 RESID 36 (S): CA 57.520 57.520 60.140 -2.620 RESID 36 (S): CB 59.800 59.800 62.700 -2.900 RESID 36 (S): H 8.518 8.518 8.234 0.284 RESID 37 (R): N 119.707 119.707 119.687 0.020 RESID 37 (R): CA 51.671 51.671 55.672 -4.002 RESID 37 (R): CB 27.093 27.093 29.278 -2.185 RESID 37 (R): H 7.963 7.963 7.452 0.511 RESID 38 (H): N 125.394 125.394 115.871 9.523 RESID 38 (H): CA 56.276 56.276 56.893 -0.617 RESID 38 (H): H 7.443 7.443 7.670 -0.227 RESID 39 (C): HA 4.450 4.450 4.082 0.368 RESID 39 (C): CA 51.680 51.680 63.785 -12.105 RESID 39 (C): CB 28.240 28.240 26.587 1.653 RESID 40 (P): HA 4.310 4.310 4.505 -0.195 RESID 40 (P): CA 60.440 60.440 64.352 -3.912 RESID 40 (P): CB 30.300 30.300 31.313 -1.013 RESID 41 (K): N 121.400 121.400 118.602 2.798 RESID 41 (K): HA 4.079 4.079 4.524 -0.445 RESID 41 (K): CA 53.680 53.680 54.813 -1.133 RESID 41 (K): CB 29.641 29.641 30.316 -0.675 RESID 41 (K): H 8.650 8.650 7.903 0.747 RESID 42 (A): N 122.096 122.096 120.905 1.191 RESID 42 (A): HA 3.519 3.519 4.483 -0.964 RESID 42 (A): CA 49.591 49.591 52.154 -2.563 RESID 42 (A): CB 16.456 16.456 21.221 -4.765 RESID 42 (A): H 7.201 7.201 7.215 -0.014 RESID 43 (I): N 119.646 119.646 120.647 -1.001 RESID 43 (I): HA 3.731 3.731 4.266 -0.535 RESID 43 (I): CA 57.966 57.966 60.563 -2.597 RESID 43 (I): CB 35.977 35.977 36.931 -0.953 RESID 43 (I): H 7.086 7.086 7.497 -0.411 RESID 44 (Q): N 125.541 125.541 118.961 6.580 RESID 44 (Q): HA 4.432 4.432 4.544 -0.112 RESID 44 (Q): CA 51.736 51.736 53.827 -2.091 RESID 44 (Q): CB 28.084 28.084 30.960 -2.876 RESID 44 (Q): H 7.980 7.980 7.423 0.557 RESID 45 (C): N 130.678 130.678 120.371 10.307 RESID 45 (C): HA 4.120 4.120 4.240 -0.120 RESID 45 (C): CA 57.330 57.330 59.994 -2.664 RESID 45 (C): CB 28.000 28.000 29.736 -1.736 RESID 45 (C): H 8.353 8.353 8.286 0.067 RESID 46 (S): N 124.273 124.273 120.166 4.107 RESID 46 (S): HA 4.334 4.334 4.269 0.065 RESID 46 (S): CA 56.923 56.923 60.399 -3.476 RESID 46 (S): CB 60.400 60.400 63.034 -2.634 RESID 46 (S): H 8.466 8.466 8.517 -0.051 RESID 47 (K): N 127.929 127.929 118.244 9.685 RESID 47 (K): HA 4.360 4.360 4.573 -0.213 RESID 47 (K): CA 56.320 56.320 55.749 0.571 RESID 47 (K): CB 31.300 31.300 33.600 -2.300 RESID 47 (K): H 9.720 9.720 7.847 1.873 RESID 48 (C): HA 4.590 4.590 4.738 -0.148 RESID 48 (C): CA 51.500 51.500 57.544 -6.044 RESID 48 (C): CB 28.100 28.100 30.672 -2.572 RESID 48 (C): H 8.600 8.600 7.155 1.445 RESID 49 (D): HA 4.710 4.710 4.568 0.142 RESID 49 (D): CA 54.300 54.300 54.636 -0.336 RESID 49 (D): CB 41.200 41.200 41.330 -0.130 RESID 49 (D): H 8.830 8.830 8.634 0.196 RESID 50 (E): N 118.700 118.700 117.558 1.142 RESID 50 (E): HA 4.295 4.295 4.581 -0.286 RESID 50 (E): CA 54.340 54.340 54.869 -0.529 RESID 50 (E): CB 28.500 28.500 32.818 -4.318 RESID 50 (E): H 8.226 8.226 7.756 0.470 RESID 51 (V): N 118.593 118.593 119.774 -1.181 RESID 51 (V): HA 4.273 4.273 3.649 0.624 RESID 51 (V): CA 59.380 59.380 65.493 -6.113 RESID 51 (V): CB 30.250 30.250 31.915 -1.665 RESID 51 (V): H 8.216 8.216 8.908 -0.692 RESID 52 (G): N 110.908 110.908 102.352 8.556 RESID 52 (G): CA 42.690 42.690 44.440 -1.750 RESID 52 (G): H 8.630 8.630 7.249 1.381 RESID 53 (H): N 113.633 113.633 118.790 -5.157 RESID 53 (H): HA 4.590 4.590 4.436 0.154 RESID 53 (H): CA 52.450 52.450 56.093 -3.643 RESID 53 (H): CB 28.040 28.040 29.348 -1.308 RESID 53 (H): H 6.855 6.855 8.408 -1.553 RESID 54 (Y): N 115.154 115.154 119.558 -4.404 RESID 54 (Y): HA 4.170 4.170 4.397 -0.227 RESID 54 (Y): CA 53.800 53.800 57.862 -4.062 RESID 54 (Y): CB 36.629 36.629 38.722 -2.093 RESID 54 (Y): H 8.054 8.054 7.683 0.371 RESID 55 (R): N 126.509 126.509 118.876 7.633 RESID 55 (R): HA 3.599 3.599 4.035 -0.436 RESID 55 (R): CA 55.823 55.823 57.293 -1.470 RESID 55 (R): CB 26.221 26.221 29.248 -3.027 RESID 55 (R): H 8.490 8.490 8.844 -0.354 RESID 56 (S): N 116.450 116.450 109.176 7.274 RESID 56 (S): CA 56.523 56.523 57.788 -1.266 RESID 56 (S): CB 62.261 62.261 64.055 -1.794 RESID 56 (S): H 8.247 8.247 8.003 0.244 RESID 57 (Q): N 124.678 124.678 120.401 4.277 RESID 57 (Q): HA 4.174 4.174 4.580 -0.406 RESID 57 (Q): CA 53.610 53.610 56.516 -2.906 RESID 57 (Q): CB 27.060 27.060 31.999 -4.939 RESID 57 (Q): H 8.702 8.702 8.402 0.300 RESID 58 (C): N 126.577 126.577 120.272 6.305 RESID 58 (C): HA 4.416 4.416 4.865 -0.449 RESID 58 (C): CA 55.001 55.001 55.987 -0.986 RESID 58 (C): CB 31.080 31.080 28.240 2.840 RESID 58 (C): H 7.694 7.694 8.418 -0.724 RESID 62 (W): CA 59.791 59.791 57.621 2.170 RESID 62 (W): CB 27.411 27.411 30.142 -2.731 RESID 63 (K): N 121.641 121.641 119.991 1.650 RESID 63 (K): CA 52.372 52.372 56.882 -4.510 RESID 63 (K): CB 27.792 27.792 31.809 -4.017 RESID 63 (K): H 8.033 8.033 8.318 -0.285 RESID 64 (K): N 111.775 111.775 120.223 -8.448 RESID 64 (K): CA 53.743 53.743 55.588 -1.845 RESID 64 (K): H 8.104 8.104 7.935 0.169 RESID 65 (V): N 122.037 122.037 126.051 -4.014 RESID 65 (V): HA 4.040 4.040 3.570 0.470 RESID 65 (V): CA 59.290 59.290 64.029 -4.739 RESID 65 (V): CB 29.411 29.411 31.560 -2.149 RESID 65 (V): H 8.306 8.306 9.195 -0.889 RESID 66 (Q): N 121.994 121.994 114.140 7.854 RESID 66 (Q): CA 53.603 53.603 56.846 -3.243 RESID 66 (Q): CB 30.300 30.300 27.440 2.860 RESID 66 (Q): H 8.360 8.360 8.740 -0.380 RESID 67 (C): N 121.582 121.582 116.511 5.071 RESID 67 (C): HA 4.039 4.039 4.478 -0.439 RESID 67 (C): CA 59.215 59.215 57.925 1.290 RESID 67 (C): CB 30.532 30.532 30.163 0.369 RESID 67 (C): H 8.032 8.032 7.312 0.720 RESID 68 (T): HA 4.046 4.046 4.153 -0.107 RESID 68 (T): CA 61.228 61.228 64.174 -2.946 RESID 68 (T): CB 65.371 65.371 68.843 -3.472 RESID 69 (L): N 124.335 124.335 120.371 3.964 RESID 69 (L): HA 4.382 4.382 4.237 0.145 RESID 69 (L): CA 54.429 54.429 55.365 -0.936 RESID 69 (L): CB 39.790 39.790 42.172 -2.382 RESID 69 (L): H 9.024 9.024 7.953 1.071 RESID 70 (C): N 118.876 118.876 116.761 2.115 RESID 70 (C): HA 4.336 4.336 4.576 -0.240 RESID 70 (C): CA 53.145 53.145 57.796 -4.651 RESID 70 (C): CB 29.863 29.863 30.134 -0.271 RESID 70 (C): H 8.716 8.716 7.529 1.187 RESID 71 (K): N 122.961 122.961 121.293 1.668 RESID 71 (K): HA 4.167 4.167 4.660 -0.493 RESID 71 (K): CA 53.835 53.835 54.776 -0.941 RESID 71 (K): CB 33.520 33.520 35.186 -1.666 RESID 71 (K): H 8.505 8.505 8.604 -0.099 RESID 74 (K): CA 56.238 56.238 55.540 0.698 RESID 74 (K): CB 31.243 31.243 33.410 -2.167 RESID 75 (H): N 111.915 111.915 119.574 -7.659 RESID 75 (H): HA 4.460 4.460 4.423 0.037 RESID 75 (H): CA 52.255 52.255 58.070 -5.815 RESID 75 (H): CB 28.700 28.700 31.267 -2.567 RESID 75 (H): H 6.732 6.732 8.043 -1.311 RESID 78 (E): N 118.980 118.980 118.165 0.815 RESID 78 (E): HA 4.010 4.010 4.004 0.006 RESID 78 (E): CA 56.480 56.480 57.161 -0.681 RESID 78 (E): CB 34.350 34.350 27.488 6.862 RESID 78 (E): H 8.831 8.831 8.716 0.115 RESID 81 (P): HA 4.280 4.280 4.579 -0.299 RESID 81 (P): CA 61.512 61.512 63.377 -1.865 RESID 81 (P): CB 29.514 29.514 31.920 -2.406 RESID 82 (S): N 116.172 116.172 115.728 0.444 RESID 82 (S): HA 4.105 4.105 4.472 -0.367 RESID 82 (S): CA 58.317 58.317 58.683 -0.366 RESID 82 (S): CB 60.104 60.104 64.305 -4.201 RESID 82 (S): H 8.684 8.684 8.166 0.518 RESID 83 (I): N 118.847 118.847 117.017 1.830 RESID 83 (I): CA 59.168 59.168 59.738 -0.570 RESID 83 (I): CB 38.482 38.482 38.600 -0.118 RESID 83 (I): H 7.424 7.424 8.344 -0.920 RESID 84 (W): N 115.140 115.140 124.575 -9.435 RESID 84 (W): CA 54.593 54.593 58.628 -4.035 RESID 84 (W): CB 25.868 25.868 29.778 -3.910 RESID 84 (W): H 8.131 8.131 8.814 -0.683 RESID 85 (R): N 118.936 118.936 118.082 0.854 RESID 85 (R): CA 51.218 51.218 56.872 -5.654 RESID 85 (R): CB 29.330 29.330 29.702 -0.372 RESID 85 (R): H 7.884 7.884 7.898 -0.014 RESID 86 (A): HA 3.970 3.970 3.947 0.023 RESID 86 (A): CA 50.020 50.020 53.400 -3.380 RESID 86 (A): CB 16.400 16.400 17.643 -1.243 RESID 87 (Y): N 117.965 117.965 118.980 -1.015 RESID 87 (Y): HA 4.456 4.456 4.433 0.023 RESID 87 (Y): CA 54.928 54.928 57.717 -2.789 RESID 87 (Y): CB 40.012 40.012 39.389 0.623 RESID 87 (Y): H 7.733 7.733 7.282 0.451 RESID 89 (L): CA 55.641 55.641 55.437 0.204 RESID 89 (L): CB 36.799 36.799 42.148 -5.349 RESID 90 (V): N 118.969 118.969 120.676 -1.707 RESID 90 (V): CA 59.110 59.110 64.513 -5.403 RESID 90 (V): CB 30.127 30.127 32.123 -1.996 RESID 90 (V): H 8.944 8.944 8.048 0.896 RESID 91 (D): N 127.947 127.947 115.879 12.068 RESID 91 (D): CA 49.968 49.968 54.884 -4.916 RESID 91 (D): CB 38.862 38.862 41.041 -2.179 RESID 91 (D): H 8.320 8.320 8.110 0.210 RESID 92 (D): CA 52.018 52.018 53.803 -1.785 RESID 92 (D): CB 38.447 38.447 42.623 -4.176 RESID 93 (N): N 118.727 118.727 118.564 0.163 RESID 93 (N): CA 51.153 51.153 54.707 -3.554 RESID 93 (N): CB 36.371 36.371 38.133 -1.762 RESID 93 (N): H 8.396 8.396 8.731 -0.335 RESID 94 (E): N 120.824 120.824 118.899 1.925 RESID 94 (E): CA 54.389 54.389 55.460 -1.071 RESID 94 (E): CB 27.270 27.270 32.518 -5.248 RESID 94 (E): H 8.266 8.266 8.114 0.152 RESID 95 (K): N 121.079 121.079 122.359 -1.280 RESID 95 (K): HA 4.156 4.156 4.734 -0.578 RESID 95 (K): CA 53.841 53.841 55.280 -1.439 RESID 95 (K): CB 30.173 30.173 33.826 -3.653 RESID 95 (K): H 8.055 8.055 8.137 -0.082 RESID 96 (A): N 124.103 124.103 124.080 0.023 RESID 96 (A): HA 4.202 4.202 4.389 -0.187 RESID 96 (A): CA 49.727 49.727 52.819 -3.092 RESID 96 (A): CB 16.752 16.752 19.116 -2.364 RESID 96 (A): H 8.053 8.053 8.482 -0.429 RESID 97 (K): N 121.893 121.893 120.846 1.047 RESID 97 (K): HA 4.885 4.885 4.628 0.257 RESID 97 (K): CA 51.459 51.459 54.045 -2.587 RESID 97 (K): H 8.091 8.091 8.189 -0.098 RESID 98 (P): HA 4.436 4.436 4.567 -0.131 RESID 98 (P): CA 60.025 60.025 62.617 -2.591 RESID 98 (P): CB 29.542 29.542 32.763 -3.220 RESID 99 (K): N 121.497 121.497 120.323 1.174 RESID 99 (K): HA 4.365 4.365 4.536 -0.171 RESID 99 (K): CA 52.659 52.659 55.995 -3.336 RESID 99 (K): CB 31.973 31.973 33.298 -1.325 RESID 99 (K): H 8.241 8.241 8.239 0.002 RESID 102 (P): HA 4.267 4.267 4.534 -0.267 RESID 102 (P): CA 61.403 61.403 63.338 -1.935 RESID 102 (P): CB 29.457 29.457 32.253 -2.796 RESID 103 (F): N 118.755 118.755 120.557 -1.802 RESID 103 (F): CA 56.059 56.059 56.951 -0.892 RESID 103 (F): H 8.675 8.675 7.650 1.025 RESID 105 (T): HA 4.630 4.630 4.323 0.307 RESID 105 (T): CA 59.356 59.356 61.089 -1.733 RESID 105 (T): CB 67.299 67.299 70.906 -3.607 RESID 106 (I): N 124.035 124.035 120.406 3.629 RESID 106 (I): HA 4.631 4.631 3.840 0.791 RESID 106 (I): CA 57.730 57.730 61.978 -4.248 RESID 106 (I): CB 36.907 36.907 35.484 1.423 RESID 106 (I): H 7.833 7.833 8.608 -0.775 RESID 107 (Y): N 118.339 118.339 120.018 -1.679 RESID 107 (Y): HA 4.540 4.540 4.662 -0.122 RESID 107 (Y): CA 55.828 55.828 57.069 -1.240 RESID 107 (Y): CB 37.240 37.240 42.033 -4.793 RESID 107 (Y): H 8.925 8.925 7.810 1.115 RESID 108 (C): N 130.380 130.380 122.115 8.265 RESID 108 (C): HA 4.120 4.120 4.348 -0.228 RESID 108 (C): CA 55.950 55.950 58.273 -2.323 RESID 108 (C): CB 27.900 27.900 28.934 -1.034 RESID 108 (C): H 8.335 8.335 8.455 -0.120 RESID 109 (Y): N 126.618 126.618 120.958 5.660 RESID 109 (Y): HA 4.400 4.400 4.493 -0.093 RESID 109 (Y): CA 56.270 56.270 59.078 -2.808 RESID 109 (Y): CB 34.500 34.500 38.377 -3.877 RESID 109 (Y): H 8.011 8.011 8.548 -0.537 RESID 110 (N): N 125.398 125.398 117.018 8.380 RESID 110 (N): HA 4.802 4.802 4.711 0.091 RESID 110 (N): CA 53.569 53.569 53.400 0.169 RESID 110 (N): CB 37.922 37.922 39.107 -1.185 RESID 110 (N): H 9.284 9.284 8.459 0.825 RESID 111 (C): N 118.921 118.921 114.415 4.506 RESID 111 (C): HA 4.910 4.910 4.701 0.209 RESID 111 (C): CA 55.986 55.986 55.780 0.206 RESID 111 (C): CB 30.172 30.172 31.174 -1.002 RESID 111 (C): H 9.171 9.171 7.307 1.864 RESID 112 (G): N 114.064 114.064 108.079 5.985 RESID 112 (G): CA 43.281 43.281 45.386 -2.105 RESID 112 (G): H 7.840 7.840 8.182 -0.342 RESID 113 (G): N 112.541 112.541 110.431 2.110 RESID 113 (G): CA 41.193 41.193 44.207 -3.014 RESID 113 (G): H 9.023 9.023 6.228 2.795 RESID 114 (K): N 119.130 119.130 126.263 -7.133 RESID 114 (K): HA 4.260 4.260 4.101 0.159 RESID 114 (K): CA 52.750 52.750 55.297 -2.547 RESID 114 (K): CB 31.680 31.680 31.576 0.104 RESID 114 (K): H 8.200 8.200 8.187 0.013 RESID 115 (G): N 108.864 108.864 109.174 -0.310 RESID 115 (G): CA 43.073 43.073 45.767 -2.694 RESID 115 (G): H 8.501 8.501 7.987 0.514 RESID 116 (H): N 113.173 113.173 116.616 -3.443 RESID 116 (H): HA 4.431 4.431 4.434 -0.003 RESID 116 (H): CA 52.400 52.400 54.467 -2.067 RESID 116 (H): CB 27.530 27.530 30.203 -2.673 RESID 116 (H): H 6.665 6.665 7.288 -0.623 RESID 117 (F): N 116.353 116.353 119.998 -3.645 RESID 117 (F): HA 4.680 4.680 4.567 0.113 RESID 117 (F): CA 54.084 54.084 57.011 -2.927 RESID 117 (F): CB 38.264 38.264 36.154 2.110 RESID 117 (F): H 8.529 8.529 8.547 -0.018 RESID 118 (G): N 108.977 108.977 108.873 0.104 RESID 118 (G): CA 45.361 45.361 47.074 -1.713 RESID 118 (G): H 8.870 8.870 7.976 0.894 RESID 119 (D): N 117.997 117.997 119.822 -1.825 RESID 119 (D): HA 4.344 4.344 4.631 -0.287 RESID 119 (D): CA 53.504 53.504 56.748 -3.244 RESID 119 (D): CB 37.810 37.810 41.281 -3.471 RESID 119 (D): H 7.892 7.892 8.113 -0.221 RESID 120 (D): N 116.782 116.782 118.774 -1.992 RESID 120 (D): HA 4.855 4.855 4.931 -0.076 RESID 120 (D): CA 50.685 50.685 53.281 -2.595 RESID 120 (D): CB 40.199 40.199 42.687 -2.488 RESID 120 (D): H 7.730 7.730 8.230 -0.500 RESID 121 (C): N 125.836 125.836 117.365 8.471 RESID 121 (C): HA 4.780 4.780 4.054 0.726 RESID 121 (C): CA 56.067 56.067 60.008 -3.941 RESID 121 (C): CB 28.200 28.200 25.490 2.710 RESID 121 (C): H 7.667 7.667 8.111 -0.444 N HA C CA CB H RESID 4 (A): -3.118 0.145 ----- -6.753 -1.239 0.098 RESID 5 (P): ----- 0.114 ----- -4.309 -2.021 ----- RESID 6 (K): 4.442 0.367 ----- -5.338 1.171 -0.515 RESID 7 (C): 13.195 -0.369 ----- -1.427 -3.362 0.364 RESID 8 (N): 7.079 0.230 ----- -3.006 -3.285 0.335 RESID 9 (N): 4.776 0.133 ----- -0.168 -0.717 1.516 RESID 10 (C): -1.859 0.312 ----- -2.617 -0.561 1.072 RESID 11 (S): 0.429 -0.373 ----- 1.040 -3.926 -0.300 RESID 12 (Q): -1.658 0.018 ----- -2.570 -2.008 0.495 RESID 13 (R): -2.058 0.040 ----- -2.794 2.133 -0.154 RESID 14 (G): -5.908 ----- ----- -1.540 ----- 0.773 RESID 15 (H): -1.034 0.375 ----- -3.340 0.631 -1.562 RESID 16 (L): 0.789 0.232 ----- -3.852 -0.232 0.634 RESID 17 (K): 1.230 0.752 ----- -1.977 -1.915 0.032 RESID 18 (K): 4.793 -0.077 ----- -2.326 -3.116 0.210 RESID 19 (D): -1.240 0.100 ----- -4.168 -2.030 -0.219 RESID 20 (C): 2.611 -0.793 ----- 0.319 1.366 -0.691 RESID 21 (P): ----- ----- ----- -4.175 -1.438 ----- RESID 22 (H): 1.665 ----- ----- -3.917 -2.284 -0.399 RESID 23 (I): -1.449 -0.170 ----- -2.284 -1.731 0.429 RESID 24 (I): 4.446 -0.217 ----- -4.320 -0.288 0.282 RESID 25 (C): ----- ----- ----- -3.449 -1.072 ----- RESID 26 (S): 6.763 0.031 ----- -1.249 -1.609 0.424 RESID 27 (Y): 5.459 0.341 ----- -0.936 0.291 1.517 RESID 28 (C): 12.772 ----- ----- -2.654 0.978 0.671 RESID 29 (G): 6.704 ----- ----- -0.679 ----- 0.370 RESID 30 (A): 3.563 -0.224 ----- -1.270 -2.142 -0.002 RESID 31 (T): 6.384 ----- ----- -4.681 -2.127 0.143 RESID 32 (D): 0.738 -0.615 ----- -2.781 -4.495 1.065 RESID 33 (D): 1.136 ----- ----- 0.173 4.426 -0.157 RESID 34 (H): -10.134 ----- ----- -6.616 7.309 -0.857 RESID 35 (Y): -0.681 ----- ----- -7.016 -0.162 -0.112 RESID 36 (S): 7.075 ----- ----- -2.620 -2.900 0.284 RESID 37 (R): 0.020 ----- ----- -4.002 -2.185 0.511 RESID 38 (H): 9.523 ----- ----- -0.617 ----- -0.227 RESID 39 (C): ----- 0.368 ----- -12.105 1.653 ----- RESID 40 (P): ----- -0.195 ----- -3.912 -1.013 ----- RESID 41 (K): 2.798 -0.445 ----- -1.133 -0.675 0.747 RESID 42 (A): 1.191 -0.964 ----- -2.563 -4.765 -0.014 RESID 43 (I): -1.001 -0.535 ----- -2.597 -0.953 -0.411 RESID 44 (Q): 6.580 -0.112 ----- -2.091 -2.876 0.557 RESID 45 (C): 10.307 -0.120 ----- -2.664 -1.736 0.067 RESID 46 (S): 4.107 0.065 ----- -3.476 -2.634 -0.051 RESID 47 (K): 9.685 -0.213 ----- 0.571 -2.300 1.873 RESID 48 (C): ----- -0.148 ----- -6.044 -2.572 1.445 RESID 49 (D): ----- 0.142 ----- -0.336 -0.130 0.196 RESID 50 (E): 1.142 -0.286 ----- -0.529 -4.318 0.470 RESID 51 (V): -1.181 0.624 ----- -6.113 -1.665 -0.692 RESID 52 (G): 8.556 ----- ----- -1.750 ----- 1.381 RESID 53 (H): -5.157 0.154 ----- -3.643 -1.308 -1.553 RESID 54 (Y): -4.404 -0.227 ----- -4.062 -2.093 0.371 RESID 55 (R): 7.633 -0.436 ----- -1.470 -3.027 -0.354 RESID 56 (S): 7.274 ----- ----- -1.266 -1.794 0.244 RESID 57 (Q): 4.277 -0.406 ----- -2.906 -4.939 0.300 RESID 58 (C): 6.305 -0.449 ----- -0.986 2.840 -0.724 RESID 62 (W): ----- ----- ----- 2.170 -2.731 ----- RESID 63 (K): 1.650 ----- ----- -4.510 -4.017 -0.285 RESID 64 (K): -8.448 ----- ----- -1.845 ----- 0.169 RESID 65 (V): -4.014 0.470 ----- -4.739 -2.149 -0.889 RESID 66 (Q): 7.854 ----- ----- -3.243 2.860 -0.380 RESID 67 (C): 5.071 -0.439 ----- 1.290 0.369 0.720 RESID 68 (T): ----- -0.107 ----- -2.946 -3.472 ----- RESID 69 (L): 3.964 0.145 ----- -0.936 -2.382 1.071 RESID 70 (C): 2.115 -0.240 ----- -4.651 -0.271 1.187 RESID 71 (K): 1.668 -0.493 ----- -0.941 -1.666 -0.099 RESID 74 (K): ----- ----- ----- 0.698 -2.167 ----- RESID 75 (H): -7.659 0.037 ----- -5.815 -2.567 -1.311 RESID 78 (E): 0.815 0.006 ----- -0.681 6.862 0.115 RESID 81 (P): ----- -0.299 ----- -1.865 -2.406 ----- RESID 82 (S): 0.444 -0.367 ----- -0.366 -4.201 0.518 RESID 83 (I): 1.830 ----- ----- -0.570 -0.118 -0.920 RESID 84 (W): -9.435 ----- ----- -4.035 -3.910 -0.683 RESID 85 (R): 0.854 ----- ----- -5.654 -0.372 -0.014 RESID 86 (A): ----- 0.023 ----- -3.380 -1.243 ----- RESID 87 (Y): -1.015 0.023 ----- -2.789 0.623 0.451 RESID 89 (L): ----- ----- ----- 0.204 -5.349 ----- RESID 90 (V): -1.707 ----- ----- -5.403 -1.996 0.896 RESID 91 (D): 12.068 ----- ----- -4.916 -2.179 0.210 RESID 92 (D): ----- ----- ----- -1.785 -4.176 ----- RESID 93 (N): 0.163 ----- ----- -3.554 -1.762 -0.335 RESID 94 (E): 1.925 ----- ----- -1.071 -5.248 0.152 RESID 95 (K): -1.280 -0.578 ----- -1.439 -3.653 -0.082 RESID 96 (A): 0.023 -0.187 ----- -3.092 -2.364 -0.429 RESID 97 (K): 1.047 0.257 ----- -2.587 ----- -0.098 RESID 98 (P): ----- -0.131 ----- -2.591 -3.220 ----- RESID 99 (K): 1.174 -0.171 ----- -3.336 -1.325 0.002 RESID 102 (P): ----- -0.267 ----- -1.935 -2.796 ----- RESID 103 (F): -1.802 ----- ----- -0.892 ----- 1.025 RESID 105 (T): ----- 0.307 ----- -1.733 -3.607 ----- RESID 106 (I): 3.629 0.791 ----- -4.248 1.423 -0.775 RESID 107 (Y): -1.679 -0.122 ----- -1.240 -4.793 1.115 RESID 108 (C): 8.265 -0.228 ----- -2.323 -1.034 -0.120 RESID 109 (Y): 5.660 -0.093 ----- -2.808 -3.877 -0.537 RESID 110 (N): 8.380 0.091 ----- 0.169 -1.185 0.825 RESID 111 (C): 4.506 0.209 ----- 0.206 -1.002 1.864 RESID 112 (G): 5.985 ----- ----- -2.105 ----- -0.342 RESID 113 (G): 2.110 ----- ----- -3.014 ----- 2.795 RESID 114 (K): -7.133 0.159 ----- -2.547 0.104 0.013 RESID 115 (G): -0.310 ----- ----- -2.694 ----- 0.514 RESID 116 (H): -3.443 -0.003 ----- -2.067 -2.673 -0.623 RESID 117 (F): -3.645 0.113 ----- -2.927 2.110 -0.018 RESID 118 (G): 0.104 ----- ----- -1.713 ----- 0.894 RESID 119 (D): -1.825 -0.287 ----- -3.244 -3.471 -0.221 RESID 120 (D): -1.992 -0.076 ----- -2.595 -2.488 -0.500 RESID 121 (C): 8.471 0.726 ----- -3.941 2.710 -0.444 DATA CS_STAT_INFO N RMS: 5.245 ppm Count: 89 Average Difference: -1.869 +/- 4.928 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 86 Average Difference: 0.031 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.301 ppm Count: 106 Average Difference: 2.592 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 2.737 ppm Count: 95 Average Difference: 1.466 +/- 2.324 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 91 Average Difference: -0.164 +/- 0.749 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 121.656 3.697 RESID 3 (A): HA 4.195 4.195 4.470 -0.275 RESID 3 (A): CA 49.578 49.578 51.473 -1.895 RESID 3 (A): CB 16.811 16.811 20.010 -3.199 RESID 3 (A): H 8.182 8.182 7.528 0.654 RESID 4 (A): N 124.707 124.707 125.757 -1.050 RESID 4 (A): HA 4.460 4.460 4.533 -0.073 RESID 4 (A): CA 47.760 47.760 53.381 -5.621 RESID 4 (A): CB 15.798 15.798 17.387 -1.589 RESID 4 (A): H 8.151 8.151 8.504 -0.353 RESID 5 (P): HA 4.470 4.470 4.368 0.102 RESID 5 (P): CA 59.320 59.320 63.402 -4.082 RESID 5 (P): CB 29.800 29.800 31.716 -1.916 RESID 6 (K): N 121.400 121.400 118.392 3.008 RESID 6 (K): HA 4.263 4.263 4.019 0.244 RESID 6 (K): CA 52.630 52.630 58.273 -5.643 RESID 6 (K): CB 32.000 32.000 31.744 0.256 RESID 6 (K): H 8.230 8.230 8.708 -0.478 RESID 7 (C): N 128.995 128.995 115.580 13.415 RESID 7 (C): HA 4.114 4.114 4.742 -0.628 RESID 7 (C): CA 57.020 57.020 57.842 -0.822 RESID 7 (C): CB 27.720 27.720 30.129 -2.409 RESID 7 (C): H 8.354 8.354 8.260 0.094 RESID 8 (N): N 127.325 127.325 120.483 6.842 RESID 8 (N): HA 4.705 4.705 4.556 0.149 RESID 8 (N): CA 51.910 51.910 55.470 -3.560 RESID 8 (N): CB 35.930 35.930 38.932 -3.002 RESID 8 (N): H 8.659 8.659 8.781 -0.122 RESID 9 (N): N 122.394 122.394 116.132 6.262 RESID 9 (N): HA 4.800 4.800 4.816 -0.016 RESID 9 (N): CA 53.312 53.312 53.418 -0.106 RESID 9 (N): CB 37.875 37.875 40.367 -2.492 RESID 9 (N): H 9.861 9.861 7.826 2.035 RESID 10 (C): N 117.508 117.508 121.623 -4.115 RESID 10 (C): HA 4.705 4.705 4.802 -0.097 RESID 10 (C): CA 56.350 56.350 57.531 -1.181 RESID 10 (C): CB 29.540 29.540 27.973 1.567 RESID 10 (C): H 8.814 8.814 8.317 0.497 RESID 11 (S): N 115.934 115.934 121.424 -5.490 RESID 11 (S): HA 4.150 4.150 4.475 -0.325 RESID 11 (S): CA 58.769 58.769 57.894 0.875 RESID 11 (S): CB 59.635 59.635 62.147 -2.512 RESID 11 (S): H 7.821 7.821 8.806 -0.985 RESID 12 (Q): N 120.325 120.325 122.048 -1.723 RESID 12 (Q): HA 4.361 4.361 4.662 -0.301 RESID 12 (Q): CA 52.870 52.870 53.970 -1.100 RESID 12 (Q): CB 27.913 27.913 30.143 -2.230 RESID 12 (Q): H 8.311 8.311 8.203 0.108 RESID 13 (R): N 118.657 118.657 122.205 -3.548 RESID 13 (R): HA 4.368 4.368 4.254 0.114 RESID 13 (R): CA 53.030 53.030 56.789 -3.759 RESID 13 (R): CB 32.300 32.300 30.457 1.843 RESID 13 (R): H 8.430 8.430 8.553 -0.123 RESID 14 (G): N 107.015 107.015 111.326 -4.311 RESID 14 (G): CA 42.730 42.730 44.671 -1.941 RESID 14 (G): H 8.706 8.706 8.710 -0.004 RESID 15 (H): N 113.397 113.397 119.099 -5.702 RESID 15 (H): HA 4.600 4.600 5.068 -0.468 RESID 15 (H): CA 52.436 52.436 53.550 -1.114 RESID 15 (H): CB 27.887 27.887 30.261 -2.374 RESID 15 (H): H 6.998 6.998 8.187 -1.189 RESID 16 (L): N 117.239 117.239 122.097 -4.858 RESID 16 (L): HA 4.585 4.585 4.509 0.076 RESID 16 (L): CA 50.529 50.529 54.343 -3.814 RESID 16 (L): CB 42.196 42.196 42.591 -0.395 RESID 16 (L): H 8.614 8.614 8.412 0.202 RESID 17 (K): N 122.561 122.561 121.464 1.097 RESID 17 (K): HA 4.780 4.780 3.976 0.804 RESID 17 (K): CA 57.764 57.764 59.786 -2.022 RESID 17 (K): CB 29.801 29.801 31.626 -1.825 RESID 17 (K): H 8.681 8.681 8.629 0.052 RESID 18 (K): N 117.626 117.626 113.774 3.852 RESID 18 (K): HA 4.104 4.104 4.129 -0.025 RESID 18 (K): CA 55.819 55.819 58.189 -2.370 RESID 18 (K): CB 28.755 28.755 31.947 -3.192 RESID 18 (K): H 8.320 8.320 8.099 0.221 RESID 19 (D): N 118.071 118.071 118.580 -0.509 RESID 19 (D): HA 4.850 4.850 4.570 0.280 RESID 19 (D): CA 50.832 50.832 56.446 -5.614 RESID 19 (D): CB 39.900 39.900 41.784 -1.884 RESID 19 (D): H 7.770 7.770 7.722 0.048 RESID 20 (C): N 123.265 123.265 119.007 4.258 RESID 20 (C): HA 3.702 3.702 4.030 -0.328 RESID 20 (C): CA 59.556 59.556 60.816 -1.260 RESID 20 (C): CB 28.496 28.496 25.718 2.778 RESID 20 (C): H 7.275 7.275 7.876 -0.601 RESID 21 (P): CA 58.900 58.900 62.863 -3.963 RESID 21 (P): CB 30.720 30.720 32.085 -1.365 RESID 22 (H): N 121.576 121.576 116.548 5.028 RESID 22 (H): CA 52.484 52.484 55.804 -3.320 RESID 22 (H): CB 27.833 27.833 29.448 -1.615 RESID 22 (H): H 7.882 7.882 8.287 -0.405 RESID 23 (I): N 117.100 117.100 118.674 -1.574 RESID 23 (I): HA 4.170 4.170 4.186 -0.016 RESID 23 (I): CA 57.420 57.420 59.428 -2.008 RESID 23 (I): CB 36.980 36.980 35.768 1.212 RESID 23 (I): H 8.660 8.660 7.543 1.117 RESID 24 (I): N 126.524 126.524 121.040 5.484 RESID 24 (I): HA 3.950 3.950 4.288 -0.338 RESID 24 (I): CA 56.690 56.690 59.362 -2.672 RESID 24 (I): CB 37.176 37.176 40.191 -3.015 RESID 24 (I): H 8.486 8.486 7.348 1.138 RESID 25 (C): CA 56.014 56.014 60.608 -4.594 RESID 25 (C): CB 27.273 27.273 27.290 -0.017 RESID 26 (S): N 127.811 127.811 124.464 3.347 RESID 26 (S): HA 4.050 4.050 4.131 -0.081 RESID 26 (S): CA 58.170 58.170 60.237 -2.067 RESID 26 (S): CB 60.523 60.523 61.944 -1.421 RESID 26 (S): H 9.491 9.491 9.162 0.329 RESID 27 (Y): N 124.378 124.378 116.135 8.243 RESID 27 (Y): HA 4.525 4.525 4.078 0.447 RESID 27 (Y): CA 57.890 57.890 60.137 -2.247 RESID 27 (Y): CB 37.093 37.093 37.150 -0.057 RESID 27 (Y): H 9.389 9.389 8.009 1.380 RESID 28 (C): N 126.900 126.900 114.966 11.934 RESID 28 (C): CA 55.921 55.921 57.899 -1.978 RESID 28 (C): CB 30.198 30.198 31.209 -1.011 RESID 28 (C): H 8.490 8.490 8.253 0.237 RESID 29 (G): N 113.271 113.271 108.164 5.107 RESID 29 (G): CA 43.348 43.348 44.230 -0.882 RESID 29 (G): H 7.792 7.792 7.432 0.360 RESID 30 (A): N 124.805 124.805 122.676 2.129 RESID 30 (A): HA 4.119 4.119 4.489 -0.370 RESID 30 (A): CA 51.140 51.140 50.536 0.604 RESID 30 (A): CB 17.720 17.720 21.033 -3.313 RESID 30 (A): H 8.541 8.541 8.084 0.457 RESID 31 (T): N 118.352 118.352 116.779 1.573 RESID 31 (T): CA 58.082 58.082 65.054 -6.972 RESID 31 (T): CB 67.072 67.072 68.653 -1.581 RESID 31 (T): H 8.544 8.544 8.779 -0.235 RESID 32 (D): N 123.222 123.222 119.111 4.111 RESID 32 (D): HA 4.043 4.043 4.785 -0.742 RESID 32 (D): CA 53.149 53.149 55.167 -2.018 RESID 32 (D): CB 36.447 36.447 41.195 -4.748 RESID 32 (D): H 9.768 9.768 8.318 1.450 RESID 33 (D): N 116.889 116.889 119.504 -2.615 RESID 33 (D): CA 53.320 53.320 54.248 -0.928 RESID 33 (D): CB 43.190 43.190 43.235 -0.045 RESID 33 (D): H 8.111 8.111 7.805 0.306 RESID 34 (H): N 110.849 110.849 119.789 -8.940 RESID 34 (H): CA 53.190 53.190 57.252 -4.062 RESID 34 (H): CB 37.770 37.770 30.259 7.511 RESID 34 (H): H 6.959 6.959 7.879 -0.920 RESID 35 (Y): N 117.529 117.529 124.954 -7.425 RESID 35 (Y): CA 54.137 54.137 56.408 -2.271 RESID 35 (Y): CB 37.567 37.567 41.218 -3.651 RESID 35 (Y): H 8.813 8.813 8.421 0.392 RESID 36 (S): N 121.984 121.984 119.364 2.620 RESID 36 (S): CA 57.520 57.520 60.803 -3.283 RESID 36 (S): CB 59.800 59.800 63.062 -3.261 RESID 36 (S): H 8.518 8.518 8.824 -0.306 RESID 37 (R): N 119.707 119.707 119.055 0.652 RESID 37 (R): CA 51.671 51.671 58.010 -6.339 RESID 37 (R): CB 27.093 27.093 29.927 -2.834 RESID 37 (R): H 7.963 7.963 8.696 -0.733 RESID 38 (H): N 125.394 125.394 113.881 11.513 RESID 38 (H): CA 56.276 56.276 55.690 0.586 RESID 38 (H): H 7.443 7.443 7.566 -0.123 RESID 39 (C): HA 4.450 4.450 4.235 0.215 RESID 39 (C): CA 51.680 51.680 64.091 -12.411 RESID 39 (C): CB 28.240 28.240 25.508 2.732 RESID 40 (P): HA 4.310 4.310 4.615 -0.305 RESID 40 (P): CA 60.440 60.440 64.171 -3.731 RESID 40 (P): CB 30.300 30.300 31.592 -1.292 RESID 41 (K): N 121.400 121.400 118.085 3.315 RESID 41 (K): HA 4.079 4.079 4.377 -0.298 RESID 41 (K): CA 53.680 53.680 58.482 -4.802 RESID 41 (K): CB 29.641 29.641 31.633 -1.992 RESID 41 (K): H 8.650 8.650 7.592 1.058 RESID 42 (A): N 122.096 122.096 119.180 2.916 RESID 42 (A): HA 3.519 3.519 4.386 -0.867 RESID 42 (A): CA 49.591 49.591 53.600 -4.009 RESID 42 (A): CB 16.456 16.456 19.842 -3.386 RESID 42 (A): H 7.201 7.201 7.544 -0.343 RESID 43 (I): N 119.646 119.646 115.999 3.647 RESID 43 (I): HA 3.731 3.731 4.318 -0.587 RESID 43 (I): CA 57.966 57.966 61.346 -3.380 RESID 43 (I): CB 35.977 35.977 40.419 -4.442 RESID 43 (I): H 7.086 7.086 7.599 -0.513 RESID 44 (Q): N 125.541 125.541 117.269 8.272 RESID 44 (Q): HA 4.432 4.432 4.773 -0.341 RESID 44 (Q): CA 51.736 51.736 53.967 -2.231 RESID 44 (Q): CB 28.084 28.084 32.234 -4.150 RESID 44 (Q): H 7.980 7.980 7.929 0.051 RESID 45 (C): N 130.678 130.678 116.739 13.939 RESID 45 (C): HA 4.120 4.120 4.977 -0.857 RESID 45 (C): CA 57.330 57.330 56.348 0.982 RESID 45 (C): CB 28.000 28.000 30.682 -2.682 RESID 45 (C): H 8.353 8.353 8.060 0.293 RESID 46 (S): N 124.273 124.273 113.972 10.301 RESID 46 (S): HA 4.334 4.334 4.334 0.000 RESID 46 (S): CA 56.923 56.923 60.260 -3.337 RESID 46 (S): CB 60.400 60.400 62.993 -2.593 RESID 46 (S): H 8.466 8.466 8.550 -0.084 RESID 47 (K): N 127.929 127.929 120.413 7.516 RESID 47 (K): HA 4.360 4.360 4.465 -0.105 RESID 47 (K): CA 56.320 56.320 56.335 -0.015 RESID 47 (K): CB 31.300 31.300 33.295 -1.995 RESID 47 (K): H 9.720 9.720 8.616 1.104 RESID 48 (C): HA 4.590 4.590 4.847 -0.257 RESID 48 (C): CA 51.500 51.500 56.502 -5.003 RESID 48 (C): CB 28.100 28.100 30.728 -2.628 RESID 48 (C): H 8.600 8.600 7.555 1.045 RESID 49 (D): HA 4.710 4.710 4.592 0.118 RESID 49 (D): CA 54.300 54.300 55.186 -0.886 RESID 49 (D): CB 41.200 41.200 40.399 0.801 RESID 49 (D): H 8.830 8.830 8.697 0.133 RESID 50 (E): N 118.700 118.700 117.166 1.534 RESID 50 (E): HA 4.295 4.295 4.573 -0.278 RESID 50 (E): CA 54.340 54.340 54.449 -0.109 RESID 50 (E): CB 28.500 28.500 34.381 -5.881 RESID 50 (E): H 8.226 8.226 7.540 0.686 RESID 51 (V): N 118.593 118.593 120.499 -1.906 RESID 51 (V): HA 4.273 4.273 3.859 0.414 RESID 51 (V): CA 59.380 59.380 64.012 -4.632 RESID 51 (V): CB 30.250 30.250 31.479 -1.229 RESID 51 (V): H 8.216 8.216 8.667 -0.451 RESID 52 (G): N 110.908 110.908 115.727 -4.819 RESID 52 (G): CA 42.690 42.690 46.018 -3.328 RESID 52 (G): H 8.630 8.630 8.470 0.160 RESID 53 (H): N 113.633 113.633 118.562 -4.929 RESID 53 (H): HA 4.590 4.590 4.743 -0.153 RESID 53 (H): CA 52.450 52.450 54.840 -2.389 RESID 53 (H): CB 28.040 28.040 31.255 -3.215 RESID 53 (H): H 6.855 6.855 8.374 -1.519 RESID 54 (Y): N 115.154 115.154 120.341 -5.187 RESID 54 (Y): HA 4.170 4.170 4.559 -0.389 RESID 54 (Y): CA 53.800 53.800 58.141 -4.341 RESID 54 (Y): CB 36.629 36.629 38.874 -2.245 RESID 54 (Y): H 8.054 8.054 8.139 -0.085 RESID 55 (R): N 126.509 126.509 122.555 3.954 RESID 55 (R): HA 3.599 3.599 4.104 -0.505 RESID 55 (R): CA 55.823 55.823 58.204 -2.381 RESID 55 (R): CB 26.221 26.221 29.841 -3.620 RESID 55 (R): H 8.490 8.490 8.921 -0.431 RESID 56 (S): N 116.450 116.450 109.633 6.817 RESID 56 (S): CA 56.523 56.523 59.261 -2.738 RESID 56 (S): CB 62.261 62.261 63.368 -1.107 RESID 56 (S): H 8.247 8.247 8.064 0.183 RESID 57 (Q): N 124.678 124.678 119.300 5.378 RESID 57 (Q): HA 4.174 4.174 4.532 -0.358 RESID 57 (Q): CA 53.610 53.610 56.448 -2.838 RESID 57 (Q): CB 27.060 27.060 31.594 -4.534 RESID 57 (Q): H 8.702 8.702 7.769 0.933 RESID 58 (C): N 126.577 126.577 121.273 5.304 RESID 58 (C): HA 4.416 4.416 4.727 -0.311 RESID 58 (C): CA 55.001 55.001 56.464 -1.463 RESID 58 (C): CB 31.080 31.080 29.024 2.056 RESID 58 (C): H 7.694 7.694 8.161 -0.467 RESID 62 (W): CA 59.791 59.791 58.120 1.671 RESID 62 (W): CB 27.411 27.411 29.498 -2.087 RESID 63 (K): N 121.641 121.641 128.179 -6.538 RESID 63 (K): CA 52.372 52.372 54.378 -2.006 RESID 63 (K): CB 27.792 27.792 34.949 -7.157 RESID 63 (K): H 8.033 8.033 7.875 0.158 RESID 64 (K): N 111.775 111.775 121.212 -9.437 RESID 64 (K): CA 53.743 53.743 55.125 -1.382 RESID 64 (K): H 8.104 8.104 7.876 0.228 RESID 65 (V): N 122.037 122.037 119.086 2.951 RESID 65 (V): HA 4.040 4.040 4.532 -0.492 RESID 65 (V): CA 59.290 59.290 61.968 -2.678 RESID 65 (V): CB 29.411 29.411 33.691 -4.280 RESID 65 (V): H 8.306 8.306 8.257 0.049 RESID 66 (Q): N 121.994 121.994 122.173 -0.179 RESID 66 (Q): CA 53.603 53.603 56.349 -2.746 RESID 66 (Q): CB 30.300 30.300 28.676 1.624 RESID 66 (Q): H 8.360 8.360 8.666 -0.306 RESID 67 (C): N 121.582 121.582 122.449 -0.867 RESID 67 (C): HA 4.039 4.039 4.633 -0.594 RESID 67 (C): CA 59.215 59.215 57.411 1.804 RESID 67 (C): CB 30.532 30.532 25.901 4.631 RESID 67 (C): H 8.032 8.032 8.136 -0.104 RESID 68 (T): HA 4.046 4.046 3.813 0.233 RESID 68 (T): CA 61.228 61.228 64.932 -3.704 RESID 68 (T): CB 65.371 65.371 67.454 -2.083 RESID 69 (L): N 124.335 124.335 119.018 5.317 RESID 69 (L): HA 4.382 4.382 4.710 -0.328 RESID 69 (L): CA 54.429 54.429 54.775 -0.346 RESID 69 (L): CB 39.790 39.790 42.775 -2.985 RESID 69 (L): H 9.024 9.024 7.668 1.356 RESID 70 (C): N 118.876 118.876 120.929 -2.053 RESID 70 (C): HA 4.336 4.336 4.352 -0.016 RESID 70 (C): CA 53.145 53.145 59.421 -6.276 RESID 70 (C): CB 29.863 29.863 28.047 1.816 RESID 70 (C): H 8.716 8.716 7.768 0.948 RESID 71 (K): N 122.961 122.961 122.110 0.851 RESID 71 (K): HA 4.167 4.167 4.662 -0.495 RESID 71 (K): CA 53.835 53.835 54.430 -0.595 RESID 71 (K): CB 33.520 33.520 35.211 -1.691 RESID 71 (K): H 8.505 8.505 8.789 -0.284 RESID 74 (K): CA 56.238 56.238 56.439 -0.201 RESID 74 (K): CB 31.243 31.243 33.577 -2.334 RESID 75 (H): N 111.915 111.915 115.492 -3.577 RESID 75 (H): HA 4.460 4.460 4.929 -0.469 RESID 75 (H): CA 52.255 52.255 54.468 -2.213 RESID 75 (H): CB 28.700 28.700 31.305 -2.605 RESID 75 (H): H 6.732 6.732 7.688 -0.956 RESID 78 (E): N 118.980 118.980 119.973 -0.993 RESID 78 (E): HA 4.010 4.010 4.166 -0.156 RESID 78 (E): CA 56.480 56.480 55.525 0.955 RESID 78 (E): CB 34.350 34.350 28.416 5.934 RESID 78 (E): H 8.831 8.831 7.746 1.085 RESID 81 (P): HA 4.280 4.280 4.353 -0.073 RESID 81 (P): CA 61.512 61.512 64.742 -3.230 RESID 81 (P): CB 29.514 29.514 31.755 -2.240 RESID 82 (S): N 116.172 116.172 112.257 3.915 RESID 82 (S): HA 4.105 4.105 4.330 -0.225 RESID 82 (S): CA 58.317 58.317 58.506 -0.189 RESID 82 (S): CB 60.104 60.104 63.011 -2.907 RESID 82 (S): H 8.684 8.684 8.329 0.355 RESID 83 (I): N 118.847 118.847 122.109 -3.262 RESID 83 (I): CA 59.168 59.168 61.599 -2.431 RESID 83 (I): CB 38.482 38.482 37.759 0.723 RESID 83 (I): H 7.424 7.424 7.329 0.095 RESID 84 (W): N 115.140 115.140 129.422 -14.282 RESID 84 (W): CA 54.593 54.593 57.779 -3.186 RESID 84 (W): CB 25.868 25.868 30.918 -5.050 RESID 84 (W): H 8.131 8.131 8.418 -0.287 RESID 85 (R): N 118.936 118.936 120.285 -1.349 RESID 85 (R): CA 51.218 51.218 56.512 -5.294 RESID 85 (R): CB 29.330 29.330 29.766 -0.436 RESID 85 (R): H 7.884 7.884 8.262 -0.378 RESID 86 (A): HA 3.970 3.970 4.157 -0.187 RESID 86 (A): CA 50.020 50.020 51.151 -1.131 RESID 86 (A): CB 16.400 16.400 20.254 -3.854 RESID 87 (Y): N 117.965 117.965 118.528 -0.563 RESID 87 (Y): HA 4.456 4.456 4.694 -0.238 RESID 87 (Y): CA 54.928 54.928 57.453 -2.526 RESID 87 (Y): CB 40.012 40.012 40.006 0.006 RESID 87 (Y): H 7.733 7.733 8.261 -0.528 RESID 89 (L): CA 55.641 55.641 54.890 0.751 RESID 89 (L): CB 36.799 36.799 42.367 -5.568 RESID 90 (V): N 118.969 118.969 118.159 0.810 RESID 90 (V): CA 59.110 59.110 62.072 -2.962 RESID 90 (V): CB 30.127 30.127 32.235 -2.108 RESID 90 (V): H 8.944 8.944 7.657 1.287 RESID 91 (D): N 127.947 127.947 123.882 4.065 RESID 91 (D): CA 49.968 49.968 53.409 -3.441 RESID 91 (D): CB 38.862 38.862 41.999 -3.138 RESID 91 (D): H 8.320 8.320 8.266 0.054 RESID 92 (D): CA 52.018 52.018 53.697 -1.679 RESID 92 (D): CB 38.447 38.447 41.858 -3.410 RESID 93 (N): N 118.727 118.727 119.502 -0.775 RESID 93 (N): CA 51.153 51.153 52.883 -1.730 RESID 93 (N): CB 36.371 36.371 40.105 -3.734 RESID 93 (N): H 8.396 8.396 8.377 0.019 RESID 94 (E): N 120.824 120.824 118.862 1.962 RESID 94 (E): CA 54.389 54.389 57.188 -2.799 RESID 94 (E): CB 27.270 27.270 30.120 -2.850 RESID 94 (E): H 8.266 8.266 8.422 -0.156 RESID 95 (K): N 121.079 121.079 120.967 0.112 RESID 95 (K): HA 4.156 4.156 4.634 -0.478 RESID 95 (K): CA 53.841 53.841 55.309 -1.468 RESID 95 (K): CB 30.173 30.173 34.251 -4.078 RESID 95 (K): H 8.055 8.055 8.359 -0.304 RESID 96 (A): N 124.103 124.103 123.709 0.394 RESID 96 (A): HA 4.202 4.202 4.668 -0.466 RESID 96 (A): CA 49.727 49.727 51.832 -2.105 RESID 96 (A): CB 16.752 16.752 20.456 -3.704 RESID 96 (A): H 8.053 8.053 8.404 -0.351 RESID 97 (K): N 121.893 121.893 121.278 0.615 RESID 97 (K): HA 4.885 4.885 4.818 0.067 RESID 97 (K): CA 51.459 51.459 54.485 -3.026 RESID 97 (K): H 8.091 8.091 8.498 -0.407 RESID 98 (P): HA 4.436 4.436 4.606 -0.170 RESID 98 (P): CA 60.025 60.025 62.786 -2.761 RESID 98 (P): CB 29.542 29.542 32.380 -2.838 RESID 99 (K): N 121.497 121.497 120.285 1.212 RESID 99 (K): HA 4.365 4.365 4.388 -0.023 RESID 99 (K): CA 52.659 52.659 56.330 -3.671 RESID 99 (K): CB 31.973 31.973 32.752 -0.778 RESID 99 (K): H 8.241 8.241 8.442 -0.201 RESID 102 (P): HA 4.267 4.267 4.592 -0.325 RESID 102 (P): CA 61.403 61.403 64.084 -2.681 RESID 102 (P): CB 29.457 29.457 32.154 -2.697 RESID 103 (F): N 118.755 118.755 119.810 -1.055 RESID 103 (F): CA 56.059 56.059 58.815 -2.756 RESID 103 (F): H 8.675 8.675 8.292 0.383 RESID 105 (T): HA 4.630 4.630 4.271 0.359 RESID 105 (T): CA 59.356 59.356 61.855 -2.499 RESID 105 (T): CB 67.299 67.299 69.897 -2.598 RESID 106 (I): N 124.035 124.035 121.009 3.026 RESID 106 (I): HA 4.631 4.631 4.334 0.297 RESID 106 (I): CA 57.730 57.730 60.169 -2.439 RESID 106 (I): CB 36.907 36.907 40.238 -3.331 RESID 106 (I): H 7.833 7.833 7.781 0.052 RESID 107 (Y): N 118.339 118.339 120.422 -2.083 RESID 107 (Y): HA 4.540 4.540 4.966 -0.426 RESID 107 (Y): CA 55.828 55.828 55.924 -0.096 RESID 107 (Y): CB 37.240 37.240 40.763 -3.523 RESID 107 (Y): H 8.925 8.925 7.839 1.086 RESID 108 (C): N 130.380 130.380 119.110 11.270 RESID 108 (C): HA 4.120 4.120 4.623 -0.503 RESID 108 (C): CA 55.950 55.950 59.433 -3.483 RESID 108 (C): CB 27.900 27.900 29.659 -1.758 RESID 108 (C): H 8.335 8.335 8.746 -0.411 RESID 109 (Y): N 126.618 126.618 128.328 -1.710 RESID 109 (Y): HA 4.400 4.400 4.817 -0.417 RESID 109 (Y): CA 56.270 56.270 57.476 -1.206 RESID 109 (Y): CB 34.500 34.500 38.699 -4.199 RESID 109 (Y): H 8.011 8.011 8.917 -0.906 RESID 110 (N): N 125.398 125.398 119.010 6.388 RESID 110 (N): HA 4.802 4.802 4.980 -0.178 RESID 110 (N): CA 53.569 53.569 53.206 0.363 RESID 110 (N): CB 37.922 37.922 40.559 -2.637 RESID 110 (N): H 9.284 9.284 7.794 1.490 RESID 111 (C): N 118.921 118.921 114.400 4.521 RESID 111 (C): HA 4.910 4.910 4.085 0.825 RESID 111 (C): CA 55.986 55.986 59.705 -3.719 RESID 111 (C): CB 30.172 30.172 26.672 3.500 RESID 111 (C): H 9.171 9.171 8.804 0.367 RESID 112 (G): N 114.064 114.064 108.755 5.309 RESID 112 (G): CA 43.281 43.281 44.624 -1.343 RESID 112 (G): H 7.840 7.840 7.677 0.163 RESID 113 (G): N 112.541 112.541 106.506 6.035 RESID 113 (G): CA 41.193 41.193 44.184 -2.991 RESID 113 (G): H 9.023 9.023 8.140 0.883 RESID 114 (K): N 119.130 119.130 120.777 -1.647 RESID 114 (K): HA 4.260 4.260 4.372 -0.112 RESID 114 (K): CA 52.750 52.750 58.336 -5.585 RESID 114 (K): CB 31.680 31.680 32.785 -1.105 RESID 114 (K): H 8.200 8.200 8.628 -0.428 RESID 115 (G): N 108.864 108.864 106.374 2.490 RESID 115 (G): CA 43.073 43.073 45.651 -2.578 RESID 115 (G): H 8.501 8.501 8.369 0.132 RESID 116 (H): N 113.173 113.173 119.504 -6.331 RESID 116 (H): HA 4.431 4.431 4.313 0.118 RESID 116 (H): CA 52.400 52.400 54.398 -1.998 RESID 116 (H): CB 27.530 27.530 30.156 -2.626 RESID 116 (H): H 6.665 6.665 7.603 -0.938 RESID 117 (F): N 116.353 116.353 116.608 -0.255 RESID 117 (F): HA 4.680 4.680 4.151 0.529 RESID 117 (F): CA 54.084 54.084 57.869 -3.785 RESID 117 (F): CB 38.264 38.264 36.422 1.843 RESID 117 (F): H 8.529 8.529 8.421 0.108 RESID 118 (G): N 108.977 108.977 108.062 0.915 RESID 118 (G): CA 45.361 45.361 46.189 -0.828 RESID 118 (G): H 8.870 8.870 8.654 0.216 RESID 119 (D): N 117.997 117.997 118.672 -0.675 RESID 119 (D): HA 4.344 4.344 4.527 -0.183 RESID 119 (D): CA 53.504 53.504 55.906 -2.402 RESID 119 (D): CB 37.810 37.810 41.068 -3.258 RESID 119 (D): H 7.892 7.892 8.079 -0.187 RESID 120 (D): N 116.782 116.782 116.984 -0.202 RESID 120 (D): HA 4.855 4.855 4.720 0.135 RESID 120 (D): CA 50.685 50.685 54.699 -4.014 RESID 120 (D): CB 40.199 40.199 42.778 -2.579 RESID 120 (D): H 7.730 7.730 8.005 -0.275 RESID 121 (C): N 125.836 125.836 118.831 7.005 RESID 121 (C): HA 4.780 4.780 4.378 0.402 RESID 121 (C): CA 56.067 56.067 59.781 -3.714 RESID 121 (C): CB 28.200 28.200 27.971 0.229 RESID 121 (C): H 7.667 7.667 7.977 -0.310 N HA C CA CB H RESID 4 (A): -1.050 -0.073 ----- -5.621 -1.589 -0.353 RESID 5 (P): ----- 0.102 ----- -4.082 -1.916 ----- RESID 6 (K): 3.008 0.244 ----- -5.643 0.256 -0.478 RESID 7 (C): 13.415 -0.628 ----- -0.822 -2.409 0.094 RESID 8 (N): 6.842 0.149 ----- -3.560 -3.002 -0.122 RESID 9 (N): 6.262 -0.016 ----- -0.106 -2.492 2.035 RESID 10 (C): -4.115 -0.097 ----- -1.181 1.567 0.497 RESID 11 (S): -5.490 -0.325 ----- 0.875 -2.512 -0.985 RESID 12 (Q): -1.723 -0.301 ----- -1.100 -2.230 0.108 RESID 13 (R): -3.548 0.114 ----- -3.759 1.843 -0.123 RESID 14 (G): -4.311 ----- ----- -1.941 ----- -0.004 RESID 15 (H): -5.702 -0.468 ----- -1.114 -2.374 -1.189 RESID 16 (L): -4.858 0.076 ----- -3.814 -0.395 0.202 RESID 17 (K): 1.097 0.804 ----- -2.022 -1.825 0.052 RESID 18 (K): 3.852 -0.025 ----- -2.370 -3.192 0.221 RESID 19 (D): -0.509 0.280 ----- -5.614 -1.884 0.048 RESID 20 (C): 4.258 -0.328 ----- -1.260 2.778 -0.601 RESID 21 (P): ----- ----- ----- -3.963 -1.365 ----- RESID 22 (H): 5.028 ----- ----- -3.320 -1.615 -0.405 RESID 23 (I): -1.574 -0.016 ----- -2.008 1.212 1.117 RESID 24 (I): 5.484 -0.338 ----- -2.672 -3.015 1.138 RESID 25 (C): ----- ----- ----- -4.594 -0.017 ----- RESID 26 (S): 3.347 -0.081 ----- -2.067 -1.421 0.329 RESID 27 (Y): 8.243 0.447 ----- -2.247 -0.057 1.380 RESID 28 (C): 11.934 ----- ----- -1.978 -1.011 0.237 RESID 29 (G): 5.107 ----- ----- -0.882 ----- 0.360 RESID 30 (A): 2.129 -0.370 ----- 0.604 -3.313 0.457 RESID 31 (T): 1.573 ----- ----- -6.972 -1.581 -0.235 RESID 32 (D): 4.111 -0.742 ----- -2.018 -4.748 1.450 RESID 33 (D): -2.615 ----- ----- -0.928 -0.045 0.306 RESID 34 (H): -8.940 ----- ----- -4.062 7.511 -0.920 RESID 35 (Y): -7.425 ----- ----- -2.271 -3.651 0.392 RESID 36 (S): 2.620 ----- ----- -3.283 -3.261 -0.306 RESID 37 (R): 0.652 ----- ----- -6.339 -2.834 -0.733 RESID 38 (H): 11.513 ----- ----- 0.586 ----- -0.123 RESID 39 (C): ----- 0.215 ----- -12.411 2.732 ----- RESID 40 (P): ----- -0.305 ----- -3.731 -1.292 ----- RESID 41 (K): 3.315 -0.298 ----- -4.802 -1.992 1.058 RESID 42 (A): 2.916 -0.867 ----- -4.009 -3.386 -0.343 RESID 43 (I): 3.647 -0.587 ----- -3.380 -4.442 -0.513 RESID 44 (Q): 8.272 -0.341 ----- -2.231 -4.150 0.051 RESID 45 (C): 13.939 -0.857 ----- 0.982 -2.682 0.293 RESID 46 (S): 10.301 0.000 ----- -3.337 -2.593 -0.084 RESID 47 (K): 7.516 -0.105 ----- -0.015 -1.995 1.104 RESID 48 (C): ----- -0.257 ----- -5.003 -2.628 1.045 RESID 49 (D): ----- 0.118 ----- -0.886 0.801 0.133 RESID 50 (E): 1.534 -0.278 ----- -0.109 -5.881 0.686 RESID 51 (V): -1.906 0.414 ----- -4.632 -1.229 -0.451 RESID 52 (G): -4.819 ----- ----- -3.328 ----- 0.160 RESID 53 (H): -4.929 -0.153 ----- -2.389 -3.215 -1.519 RESID 54 (Y): -5.187 -0.389 ----- -4.341 -2.245 -0.085 RESID 55 (R): 3.954 -0.505 ----- -2.381 -3.620 -0.431 RESID 56 (S): 6.817 ----- ----- -2.738 -1.107 0.183 RESID 57 (Q): 5.378 -0.358 ----- -2.838 -4.534 0.933 RESID 58 (C): 5.304 -0.311 ----- -1.463 2.056 -0.467 RESID 62 (W): ----- ----- ----- 1.671 -2.087 ----- RESID 63 (K): -6.538 ----- ----- -2.006 -7.157 0.158 RESID 64 (K): -9.437 ----- ----- -1.382 ----- 0.228 RESID 65 (V): 2.951 -0.492 ----- -2.678 -4.280 0.049 RESID 66 (Q): -0.179 ----- ----- -2.746 1.624 -0.306 RESID 67 (C): -0.867 -0.594 ----- 1.804 4.631 -0.104 RESID 68 (T): ----- 0.233 ----- -3.704 -2.083 ----- RESID 69 (L): 5.317 -0.328 ----- -0.346 -2.985 1.356 RESID 70 (C): -2.053 -0.016 ----- -6.276 1.816 0.948 RESID 71 (K): 0.851 -0.495 ----- -0.595 -1.691 -0.284 RESID 74 (K): ----- ----- ----- -0.201 -2.334 ----- RESID 75 (H): -3.577 -0.469 ----- -2.213 -2.605 -0.956 RESID 78 (E): -0.993 -0.156 ----- 0.955 5.934 1.085 RESID 81 (P): ----- -0.073 ----- -3.230 -2.240 ----- RESID 82 (S): 3.915 -0.225 ----- -0.189 -2.907 0.355 RESID 83 (I): -3.262 ----- ----- -2.431 0.723 0.095 RESID 84 (W): -14.282 ----- ----- -3.186 -5.050 -0.287 RESID 85 (R): -1.349 ----- ----- -5.294 -0.436 -0.378 RESID 86 (A): ----- -0.187 ----- -1.131 -3.854 ----- RESID 87 (Y): -0.563 -0.238 ----- -2.526 0.006 -0.528 RESID 89 (L): ----- ----- ----- 0.751 -5.568 ----- RESID 90 (V): 0.810 ----- ----- -2.962 -2.108 1.287 RESID 91 (D): 4.065 ----- ----- -3.441 -3.138 0.054 RESID 92 (D): ----- ----- ----- -1.679 -3.410 ----- RESID 93 (N): -0.775 ----- ----- -1.730 -3.734 0.019 RESID 94 (E): 1.962 ----- ----- -2.799 -2.850 -0.156 RESID 95 (K): 0.112 -0.478 ----- -1.468 -4.078 -0.304 RESID 96 (A): 0.394 -0.466 ----- -2.105 -3.704 -0.351 RESID 97 (K): 0.615 0.067 ----- -3.026 ----- -0.407 RESID 98 (P): ----- -0.170 ----- -2.761 -2.838 ----- RESID 99 (K): 1.212 -0.023 ----- -3.671 -0.778 -0.201 RESID 102 (P): ----- -0.325 ----- -2.681 -2.697 ----- RESID 103 (F): -1.055 ----- ----- -2.756 ----- 0.383 RESID 105 (T): ----- 0.359 ----- -2.499 -2.598 ----- RESID 106 (I): 3.026 0.297 ----- -2.439 -3.331 0.052 RESID 107 (Y): -2.083 -0.426 ----- -0.096 -3.523 1.086 RESID 108 (C): 11.270 -0.503 ----- -3.483 -1.758 -0.411 RESID 109 (Y): -1.710 -0.417 ----- -1.206 -4.199 -0.906 RESID 110 (N): 6.388 -0.178 ----- 0.363 -2.637 1.490 RESID 111 (C): 4.521 0.825 ----- -3.719 3.500 0.367 RESID 112 (G): 5.309 ----- ----- -1.343 ----- 0.163 RESID 113 (G): 6.035 ----- ----- -2.991 ----- 0.883 RESID 114 (K): -1.647 -0.112 ----- -5.585 -1.105 -0.428 RESID 115 (G): 2.490 ----- ----- -2.578 ----- 0.132 RESID 116 (H): -6.331 0.118 ----- -1.998 -2.626 -0.938 RESID 117 (F): -0.255 0.529 ----- -3.785 1.843 0.108 RESID 118 (G): 0.915 ----- ----- -0.828 ----- 0.216 RESID 119 (D): -0.675 -0.183 ----- -2.402 -3.258 -0.187 RESID 120 (D): -0.202 0.135 ----- -4.014 -2.579 -0.275 RESID 121 (C): 7.005 0.402 ----- -3.714 0.229 -0.310 DATA CS_STAT_INFO N RMS: 5.347 ppm Count: 89 Average Difference: -1.345 +/- 5.204 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 86 Average Difference: 0.122 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.216 ppm Count: 106 Average Difference: 2.498 +/- 2.035 ppm DATA CS_STAT_INFO CB RMS: 2.989 ppm Count: 95 Average Difference: 1.738 +/- 2.445 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 91 Average Difference: -0.099 +/- 0.659 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.461 2.892 RESID 3 (A): HA 4.195 4.195 4.141 0.054 RESID 3 (A): CA 49.578 49.578 52.122 -2.544 RESID 3 (A): CB 16.811 16.811 18.109 -1.298 RESID 3 (A): H 8.182 8.182 8.329 -0.147 RESID 4 (A): N 124.707 124.707 122.341 2.366 RESID 4 (A): HA 4.460 4.460 4.068 0.392 RESID 4 (A): CA 47.760 47.760 53.681 -5.921 RESID 4 (A): CB 15.798 15.798 18.028 -2.230 RESID 4 (A): H 8.151 8.151 8.540 -0.389 RESID 5 (P): HA 4.470 4.470 4.458 0.012 RESID 5 (P): CA 59.320 59.320 62.846 -3.526 RESID 5 (P): CB 29.800 29.800 31.961 -2.161 RESID 6 (K): N 121.400 121.400 119.412 1.988 RESID 6 (K): HA 4.263 4.263 3.896 0.367 RESID 6 (K): CA 52.630 52.630 57.224 -4.594 RESID 6 (K): CB 32.000 32.000 32.812 -0.812 RESID 6 (K): H 8.230 8.230 7.911 0.319 RESID 7 (C): N 128.995 128.995 116.928 12.067 RESID 7 (C): HA 4.114 4.114 4.577 -0.463 RESID 7 (C): CA 57.020 57.020 60.187 -3.167 RESID 7 (C): CB 27.720 27.720 28.441 -0.721 RESID 7 (C): H 8.354 8.354 8.590 -0.236 RESID 8 (N): N 127.325 127.325 122.486 4.839 RESID 8 (N): HA 4.705 4.705 4.530 0.175 RESID 8 (N): CA 51.910 51.910 55.386 -3.475 RESID 8 (N): CB 35.930 35.930 39.046 -3.116 RESID 8 (N): H 8.659 8.659 8.842 -0.183 RESID 9 (N): N 122.394 122.394 114.951 7.443 RESID 9 (N): HA 4.800 4.800 4.749 0.051 RESID 9 (N): CA 53.312 53.312 54.114 -0.802 RESID 9 (N): CB 37.875 37.875 38.593 -0.718 RESID 9 (N): H 9.861 9.861 7.779 2.082 RESID 10 (C): N 117.508 117.508 120.111 -2.603 RESID 10 (C): HA 4.705 4.705 4.416 0.289 RESID 10 (C): CA 56.350 56.350 60.313 -3.963 RESID 10 (C): CB 29.540 29.540 27.498 2.042 RESID 10 (C): H 8.814 8.814 8.007 0.807 RESID 11 (S): N 115.934 115.934 110.212 5.722 RESID 11 (S): HA 4.150 4.150 4.050 0.100 RESID 11 (S): CA 58.769 58.769 59.584 -0.815 RESID 11 (S): CB 59.635 59.635 62.259 -2.624 RESID 11 (S): H 7.821 7.821 8.780 -0.959 RESID 12 (Q): N 120.325 120.325 116.728 3.597 RESID 12 (Q): HA 4.361 4.361 4.405 -0.044 RESID 12 (Q): CA 52.870 52.870 55.679 -2.809 RESID 12 (Q): CB 27.913 27.913 30.111 -2.199 RESID 12 (Q): H 8.311 8.311 8.377 -0.066 RESID 13 (R): N 118.657 118.657 119.575 -0.918 RESID 13 (R): HA 4.368 4.368 4.512 -0.144 RESID 13 (R): CA 53.030 53.030 55.173 -2.143 RESID 13 (R): CB 32.300 32.300 31.707 0.593 RESID 13 (R): H 8.430 8.430 7.811 0.619 RESID 14 (G): N 107.015 107.015 108.871 -1.856 RESID 14 (G): CA 42.730 42.730 45.163 -2.433 RESID 14 (G): H 8.706 8.706 8.531 0.175 RESID 15 (H): N 113.397 113.397 118.502 -5.105 RESID 15 (H): HA 4.600 4.600 4.666 -0.066 RESID 15 (H): CA 52.436 52.436 53.040 -0.604 RESID 15 (H): CB 27.887 27.887 28.010 -0.123 RESID 15 (H): H 6.998 6.998 7.537 -0.539 RESID 16 (L): N 117.239 117.239 122.091 -4.852 RESID 16 (L): HA 4.585 4.585 4.406 0.179 RESID 16 (L): CA 50.529 50.529 54.974 -4.445 RESID 16 (L): CB 42.196 42.196 42.354 -0.158 RESID 16 (L): H 8.614 8.614 7.934 0.680 RESID 17 (K): N 122.561 122.561 121.351 1.210 RESID 17 (K): HA 4.780 4.780 3.868 0.912 RESID 17 (K): CA 57.764 57.764 59.428 -1.664 RESID 17 (K): CB 29.801 29.801 31.974 -2.173 RESID 17 (K): H 8.681 8.681 8.184 0.497 RESID 18 (K): N 117.626 117.626 112.783 4.843 RESID 18 (K): HA 4.104 4.104 4.222 -0.118 RESID 18 (K): CA 55.819 55.819 57.733 -1.914 RESID 18 (K): CB 28.755 28.755 31.467 -2.712 RESID 18 (K): H 8.320 8.320 8.342 -0.022 RESID 19 (D): N 118.071 118.071 120.011 -1.940 RESID 19 (D): HA 4.850 4.850 4.679 0.171 RESID 19 (D): CA 50.832 50.832 55.871 -5.039 RESID 19 (D): CB 39.900 39.900 42.034 -2.134 RESID 19 (D): H 7.770 7.770 7.820 -0.050 RESID 20 (C): N 123.265 123.265 119.049 4.216 RESID 20 (C): HA 3.702 3.702 3.912 -0.210 RESID 20 (C): CA 59.556 59.556 57.184 2.372 RESID 20 (C): CB 28.496 28.496 29.090 -0.594 RESID 20 (C): H 7.275 7.275 7.820 -0.545 RESID 21 (P): CA 58.900 58.900 64.276 -5.376 RESID 21 (P): CB 30.720 30.720 32.098 -1.378 RESID 22 (H): N 121.576 121.576 118.967 2.609 RESID 22 (H): CA 52.484 52.484 55.195 -2.711 RESID 22 (H): CB 27.833 27.833 30.313 -2.480 RESID 22 (H): H 7.882 7.882 7.584 0.298 RESID 23 (I): N 117.100 117.100 119.165 -2.065 RESID 23 (I): HA 4.170 4.170 4.528 -0.358 RESID 23 (I): CA 57.420 57.420 59.949 -2.529 RESID 23 (I): CB 36.980 36.980 41.536 -4.556 RESID 23 (I): H 8.660 8.660 8.143 0.517 RESID 24 (I): N 126.524 126.524 116.777 9.747 RESID 24 (I): HA 3.950 3.950 3.560 0.390 RESID 24 (I): CA 56.690 56.690 62.151 -5.461 RESID 24 (I): CB 37.176 37.176 35.865 1.311 RESID 24 (I): H 8.486 8.486 8.811 -0.325 RESID 25 (C): CA 56.014 56.014 60.092 -4.078 RESID 25 (C): CB 27.273 27.273 25.280 1.993 RESID 26 (S): N 127.811 127.811 113.522 14.289 RESID 26 (S): HA 4.050 4.050 3.832 0.218 RESID 26 (S): CA 58.170 58.170 59.526 -1.356 RESID 26 (S): CB 60.523 60.523 61.685 -1.163 RESID 26 (S): H 9.491 9.491 7.815 1.676 RESID 27 (Y): N 124.378 124.378 114.102 10.276 RESID 27 (Y): HA 4.525 4.525 4.032 0.493 RESID 27 (Y): CA 57.890 57.890 59.475 -1.585 RESID 27 (Y): CB 37.093 37.093 35.843 1.250 RESID 27 (Y): H 9.389 9.389 7.772 1.617 RESID 28 (C): N 126.900 126.900 120.120 6.780 RESID 28 (C): CA 55.921 55.921 57.548 -1.627 RESID 28 (C): CB 30.198 30.198 26.370 3.828 RESID 28 (C): H 8.490 8.490 7.759 0.731 RESID 29 (G): N 113.271 113.271 110.007 3.264 RESID 29 (G): CA 43.348 43.348 44.719 -1.371 RESID 29 (G): H 7.792 7.792 7.228 0.564 RESID 30 (A): N 124.805 124.805 119.593 5.212 RESID 30 (A): HA 4.119 4.119 4.811 -0.692 RESID 30 (A): CA 51.140 51.140 51.086 0.054 RESID 30 (A): CB 17.720 17.720 21.009 -3.289 RESID 30 (A): H 8.541 8.541 8.225 0.316 RESID 31 (T): N 118.352 118.352 112.731 5.621 RESID 31 (T): CA 58.082 58.082 65.173 -7.091 RESID 31 (T): CB 67.072 67.072 69.219 -2.147 RESID 31 (T): H 8.544 8.544 8.204 0.340 RESID 32 (D): N 123.222 123.222 118.953 4.269 RESID 32 (D): HA 4.043 4.043 4.647 -0.604 RESID 32 (D): CA 53.149 53.149 55.494 -2.345 RESID 32 (D): CB 36.447 36.447 41.339 -4.892 RESID 32 (D): H 9.768 9.768 8.509 1.259 RESID 33 (D): N 116.889 116.889 121.675 -4.786 RESID 33 (D): CA 53.320 53.320 53.306 0.014 RESID 33 (D): CB 43.190 43.190 39.616 3.574 RESID 33 (D): H 8.111 8.111 8.475 -0.364 RESID 34 (H): N 110.849 110.849 119.309 -8.460 RESID 34 (H): CA 53.190 53.190 56.521 -3.331 RESID 34 (H): CB 37.770 37.770 31.687 6.083 RESID 34 (H): H 6.959 6.959 7.662 -0.703 RESID 35 (Y): N 117.529 117.529 123.526 -5.997 RESID 35 (Y): CA 54.137 54.137 56.632 -2.495 RESID 35 (Y): CB 37.567 37.567 41.884 -4.317 RESID 35 (Y): H 8.813 8.813 8.188 0.625 RESID 36 (S): N 121.984 121.984 117.493 4.491 RESID 36 (S): CA 57.520 57.520 60.711 -3.191 RESID 36 (S): CB 59.800 59.800 62.739 -2.938 RESID 36 (S): H 8.518 8.518 7.497 1.021 RESID 37 (R): N 119.707 119.707 118.069 1.638 RESID 37 (R): CA 51.671 51.671 56.543 -4.872 RESID 37 (R): CB 27.093 27.093 30.153 -3.060 RESID 37 (R): H 7.963 7.963 7.843 0.120 RESID 38 (H): N 125.394 125.394 115.677 9.717 RESID 38 (H): CA 56.276 56.276 53.886 2.390 RESID 38 (H): H 7.443 7.443 7.837 -0.394 RESID 39 (C): HA 4.450 4.450 4.123 0.327 RESID 39 (C): CA 51.680 51.680 63.676 -11.996 RESID 39 (C): CB 28.240 28.240 27.100 1.140 RESID 40 (P): HA 4.310 4.310 4.371 -0.061 RESID 40 (P): CA 60.440 60.440 64.157 -3.717 RESID 40 (P): CB 30.300 30.300 31.848 -1.548 RESID 41 (K): N 121.400 121.400 120.657 0.743 RESID 41 (K): HA 4.079 4.079 4.297 -0.218 RESID 41 (K): CA 53.680 53.680 57.013 -3.333 RESID 41 (K): CB 29.641 29.641 32.877 -3.236 RESID 41 (K): H 8.650 8.650 8.278 0.372 RESID 42 (A): N 122.096 122.096 125.039 -2.943 RESID 42 (A): HA 3.519 3.519 4.551 -1.032 RESID 42 (A): CA 49.591 49.591 51.312 -1.721 RESID 42 (A): CB 16.456 16.456 21.454 -4.998 RESID 42 (A): H 7.201 7.201 8.380 -1.179 RESID 43 (I): N 119.646 119.646 119.185 0.461 RESID 43 (I): HA 3.731 3.731 3.848 -0.117 RESID 43 (I): CA 57.966 57.966 62.247 -4.281 RESID 43 (I): CB 35.977 35.977 37.843 -1.866 RESID 43 (I): H 7.086 7.086 8.397 -1.311 RESID 44 (Q): N 125.541 125.541 124.830 0.711 RESID 44 (Q): HA 4.432 4.432 4.746 -0.314 RESID 44 (Q): CA 51.736 51.736 54.970 -3.234 RESID 44 (Q): CB 28.084 28.084 31.268 -3.184 RESID 44 (Q): H 7.980 7.980 8.514 -0.534 RESID 45 (C): N 130.678 130.678 120.711 9.967 RESID 45 (C): HA 4.120 4.120 4.859 -0.739 RESID 45 (C): CA 57.330 57.330 57.541 -0.211 RESID 45 (C): CB 28.000 28.000 28.920 -0.920 RESID 45 (C): H 8.353 8.353 8.540 -0.187 RESID 46 (S): N 124.273 124.273 119.201 5.072 RESID 46 (S): HA 4.334 4.334 4.316 0.018 RESID 46 (S): CA 56.923 56.923 60.389 -3.466 RESID 46 (S): CB 60.400 60.400 63.511 -3.111 RESID 46 (S): H 8.466 8.466 8.723 -0.257 RESID 47 (K): N 127.929 127.929 120.481 7.448 RESID 47 (K): HA 4.360 4.360 4.129 0.231 RESID 47 (K): CA 56.320 56.320 58.368 -2.048 RESID 47 (K): CB 31.300 31.300 30.691 0.609 RESID 47 (K): H 9.720 9.720 9.021 0.699 RESID 48 (C): HA 4.590 4.590 4.768 -0.178 RESID 48 (C): CA 51.500 51.500 60.575 -9.075 RESID 48 (C): CB 28.100 28.100 29.468 -1.368 RESID 48 (C): H 8.600 8.600 7.884 0.716 RESID 49 (D): HA 4.710 4.710 4.309 0.401 RESID 49 (D): CA 54.300 54.300 56.783 -2.483 RESID 49 (D): CB 41.200 41.200 40.273 0.927 RESID 49 (D): H 8.830 8.830 8.430 0.400 RESID 50 (E): N 118.700 118.700 118.176 0.524 RESID 50 (E): HA 4.295 4.295 4.824 -0.529 RESID 50 (E): CA 54.340 54.340 55.018 -0.678 RESID 50 (E): CB 28.500 28.500 31.862 -3.362 RESID 50 (E): H 8.226 8.226 7.937 0.289 RESID 51 (V): N 118.593 118.593 120.932 -2.339 RESID 51 (V): HA 4.273 4.273 3.602 0.671 RESID 51 (V): CA 59.380 59.380 64.912 -5.532 RESID 51 (V): CB 30.250 30.250 30.911 -0.661 RESID 51 (V): H 8.216 8.216 9.258 -1.042 RESID 52 (G): N 110.908 110.908 107.630 3.278 RESID 52 (G): CA 42.690 42.690 44.654 -1.964 RESID 52 (G): H 8.630 8.630 7.860 0.770 RESID 53 (H): N 113.633 113.633 120.869 -7.236 RESID 53 (H): HA 4.590 4.590 4.585 0.005 RESID 53 (H): CA 52.450 52.450 54.983 -2.533 RESID 53 (H): CB 28.040 28.040 28.463 -0.423 RESID 53 (H): H 6.855 6.855 7.780 -0.925 RESID 54 (Y): N 115.154 115.154 125.623 -10.469 RESID 54 (Y): HA 4.170 4.170 3.994 0.176 RESID 54 (Y): CA 53.800 53.800 58.828 -5.028 RESID 54 (Y): CB 36.629 36.629 38.364 -1.736 RESID 54 (Y): H 8.054 8.054 8.235 -0.181 RESID 55 (R): N 126.509 126.509 120.010 6.499 RESID 55 (R): HA 3.599 3.599 3.388 0.211 RESID 55 (R): CA 55.823 55.823 56.892 -1.069 RESID 55 (R): CB 26.221 26.221 28.493 -2.272 RESID 55 (R): H 8.490 8.490 7.856 0.634 RESID 56 (S): N 116.450 116.450 109.442 7.008 RESID 56 (S): CA 56.523 56.523 59.653 -3.130 RESID 56 (S): CB 62.261 62.261 61.492 0.769 RESID 56 (S): H 8.247 8.247 8.411 -0.164 RESID 57 (Q): N 124.678 124.678 115.868 8.810 RESID 57 (Q): HA 4.174 4.174 4.426 -0.252 RESID 57 (Q): CA 53.610 53.610 55.428 -1.818 RESID 57 (Q): CB 27.060 27.060 31.030 -3.970 RESID 57 (Q): H 8.702 8.702 7.772 0.930 RESID 58 (C): N 126.577 126.577 121.242 5.335 RESID 58 (C): HA 4.416 4.416 4.189 0.227 RESID 58 (C): CA 55.001 55.001 58.253 -3.252 RESID 58 (C): CB 31.080 31.080 25.910 5.170 RESID 58 (C): H 7.694 7.694 7.951 -0.257 RESID 62 (W): CA 59.791 59.791 57.660 2.131 RESID 62 (W): CB 27.411 27.411 29.231 -1.820 RESID 63 (K): N 121.641 121.641 120.253 1.388 RESID 63 (K): CA 52.372 52.372 56.791 -4.419 RESID 63 (K): CB 27.792 27.792 32.459 -4.667 RESID 63 (K): H 8.033 8.033 7.479 0.554 RESID 64 (K): N 111.775 111.775 121.434 -9.659 RESID 64 (K): CA 53.743 53.743 58.017 -4.274 RESID 64 (K): H 8.104 8.104 8.530 -0.426 RESID 65 (V): N 122.037 122.037 117.187 4.850 RESID 65 (V): HA 4.040 4.040 3.930 0.110 RESID 65 (V): CA 59.290 59.290 62.750 -3.460 RESID 65 (V): CB 29.411 29.411 31.917 -2.506 RESID 65 (V): H 8.306 8.306 7.679 0.627 RESID 66 (Q): N 121.994 121.994 122.625 -0.631 RESID 66 (Q): CA 53.603 53.603 57.287 -3.684 RESID 66 (Q): CB 30.300 30.300 29.116 1.184 RESID 66 (Q): H 8.360 8.360 8.498 -0.138 RESID 67 (C): N 121.582 121.582 117.894 3.688 RESID 67 (C): HA 4.039 4.039 4.619 -0.580 RESID 67 (C): CA 59.215 59.215 58.675 0.540 RESID 67 (C): CB 30.532 30.532 29.478 1.054 RESID 67 (C): H 8.032 8.032 7.968 0.064 RESID 68 (T): HA 4.046 4.046 4.330 -0.284 RESID 68 (T): CA 61.228 61.228 64.182 -2.954 RESID 68 (T): CB 65.371 65.371 69.241 -3.870 RESID 69 (L): N 124.335 124.335 115.825 8.510 RESID 69 (L): HA 4.382 4.382 4.849 -0.467 RESID 69 (L): CA 54.429 54.429 55.531 -1.101 RESID 69 (L): CB 39.790 39.790 41.659 -1.869 RESID 69 (L): H 9.024 9.024 7.546 1.478 RESID 70 (C): N 118.876 118.876 119.350 -0.474 RESID 70 (C): HA 4.336 4.336 3.428 0.908 RESID 70 (C): CA 53.145 53.145 59.126 -5.981 RESID 70 (C): CB 29.863 29.863 28.514 1.349 RESID 70 (C): H 8.716 8.716 7.768 0.948 RESID 71 (K): N 122.961 122.961 121.667 1.294 RESID 71 (K): HA 4.167 4.167 4.305 -0.138 RESID 71 (K): CA 53.835 53.835 57.071 -3.236 RESID 71 (K): CB 33.520 33.520 33.057 0.463 RESID 71 (K): H 8.505 8.505 7.831 0.674 RESID 74 (K): CA 56.238 56.238 57.046 -0.808 RESID 74 (K): CB 31.243 31.243 30.667 0.576 RESID 75 (H): N 111.915 111.915 115.450 -3.535 RESID 75 (H): HA 4.460 4.460 4.763 -0.303 RESID 75 (H): CA 52.255 52.255 54.677 -2.422 RESID 75 (H): CB 28.700 28.700 30.359 -1.659 RESID 75 (H): H 6.732 6.732 7.768 -1.036 RESID 78 (E): N 118.980 118.980 117.489 1.491 RESID 78 (E): HA 4.010 4.010 3.916 0.094 RESID 78 (E): CA 56.480 56.480 57.525 -1.045 RESID 78 (E): CB 34.350 34.350 28.639 5.711 RESID 78 (E): H 8.831 8.831 8.953 -0.122 RESID 81 (P): HA 4.280 4.280 4.426 -0.146 RESID 81 (P): CA 61.512 61.512 63.539 -2.027 RESID 81 (P): CB 29.514 29.514 32.245 -2.731 RESID 82 (S): N 116.172 116.172 113.975 2.197 RESID 82 (S): HA 4.105 4.105 4.119 -0.014 RESID 82 (S): CA 58.317 58.317 60.031 -1.714 RESID 82 (S): CB 60.104 60.104 61.976 -1.872 RESID 82 (S): H 8.684 8.684 8.821 -0.137 RESID 83 (I): N 118.847 118.847 115.263 3.584 RESID 83 (I): CA 59.168 59.168 62.368 -3.200 RESID 83 (I): CB 38.482 38.482 35.225 3.256 RESID 83 (I): H 7.424 7.424 7.968 -0.544 RESID 84 (W): N 115.140 115.140 117.664 -2.524 RESID 84 (W): CA 54.593 54.593 58.658 -4.065 RESID 84 (W): CB 25.868 25.868 28.150 -2.282 RESID 84 (W): H 8.131 8.131 8.041 0.090 RESID 85 (R): N 118.936 118.936 119.951 -1.015 RESID 85 (R): CA 51.218 51.218 58.423 -7.205 RESID 85 (R): CB 29.330 29.330 29.954 -0.624 RESID 85 (R): H 7.884 7.884 7.938 -0.054 RESID 86 (A): HA 3.970 3.970 4.157 -0.187 RESID 86 (A): CA 50.020 50.020 52.539 -2.519 RESID 86 (A): CB 16.400 16.400 18.744 -2.345 RESID 87 (Y): N 117.965 117.965 118.611 -0.646 RESID 87 (Y): HA 4.456 4.456 4.351 0.105 RESID 87 (Y): CA 54.928 54.928 57.684 -2.756 RESID 87 (Y): CB 40.012 40.012 39.724 0.288 RESID 87 (Y): H 7.733 7.733 7.270 0.463 RESID 89 (L): CA 55.641 55.641 54.921 0.720 RESID 89 (L): CB 36.799 36.799 43.998 -7.199 RESID 90 (V): N 118.969 118.969 122.538 -3.569 RESID 90 (V): CA 59.110 59.110 63.351 -4.241 RESID 90 (V): CB 30.127 30.127 32.071 -1.944 RESID 90 (V): H 8.944 8.944 8.467 0.477 RESID 91 (D): N 127.947 127.947 117.288 10.659 RESID 91 (D): CA 49.968 49.968 54.895 -4.927 RESID 91 (D): CB 38.862 38.862 40.697 -1.835 RESID 91 (D): H 8.320 8.320 8.267 0.053 RESID 92 (D): CA 52.018 52.018 54.291 -2.272 RESID 92 (D): CB 38.447 38.447 41.209 -2.761 RESID 93 (N): N 118.727 118.727 119.026 -0.299 RESID 93 (N): CA 51.153 51.153 53.215 -2.062 RESID 93 (N): CB 36.371 36.371 38.098 -1.727 RESID 93 (N): H 8.396 8.396 8.216 0.180 RESID 94 (E): N 120.824 120.824 122.771 -1.947 RESID 94 (E): CA 54.389 54.389 57.083 -2.694 RESID 94 (E): CB 27.270 27.270 30.122 -2.853 RESID 94 (E): H 8.266 8.266 8.663 -0.397 RESID 95 (K): N 121.079 121.079 120.690 0.389 RESID 95 (K): HA 4.156 4.156 4.463 -0.307 RESID 95 (K): CA 53.841 53.841 55.776 -1.935 RESID 95 (K): CB 30.173 30.173 33.439 -3.266 RESID 95 (K): H 8.055 8.055 7.753 0.302 RESID 96 (A): N 124.103 124.103 126.578 -2.475 RESID 96 (A): HA 4.202 4.202 4.615 -0.413 RESID 96 (A): CA 49.727 49.727 51.887 -2.160 RESID 96 (A): CB 16.752 16.752 20.046 -3.294 RESID 96 (A): H 8.053 8.053 8.495 -0.442 RESID 97 (K): N 121.893 121.893 120.085 1.808 RESID 97 (K): HA 4.885 4.885 4.907 -0.022 RESID 97 (K): CA 51.459 51.459 53.280 -1.821 RESID 97 (K): H 8.091 8.091 7.741 0.350 RESID 98 (P): HA 4.436 4.436 4.544 -0.108 RESID 98 (P): CA 60.025 60.025 62.457 -2.432 RESID 98 (P): CB 29.542 29.542 32.324 -2.782 RESID 99 (K): N 121.497 121.497 119.137 2.360 RESID 99 (K): HA 4.365 4.365 4.681 -0.316 RESID 99 (K): CA 52.659 52.659 55.492 -2.833 RESID 99 (K): CB 31.973 31.973 34.543 -2.570 RESID 99 (K): H 8.241 8.241 8.267 -0.026 RESID 102 (P): HA 4.267 4.267 4.693 -0.426 RESID 102 (P): CA 61.403 61.403 62.372 -0.969 RESID 102 (P): CB 29.457 29.457 32.675 -3.218 RESID 103 (F): N 118.755 118.755 120.105 -1.350 RESID 103 (F): CA 56.059 56.059 57.796 -1.737 RESID 103 (F): H 8.675 8.675 8.167 0.508 RESID 105 (T): HA 4.630 4.630 4.194 0.436 RESID 105 (T): CA 59.356 59.356 61.308 -1.952 RESID 105 (T): CB 67.299 67.299 67.468 -0.169 RESID 106 (I): N 124.035 124.035 117.456 6.579 RESID 106 (I): HA 4.631 4.631 4.129 0.502 RESID 106 (I): CA 57.730 57.730 60.417 -2.687 RESID 106 (I): CB 36.907 36.907 38.466 -1.559 RESID 106 (I): H 7.833 7.833 7.437 0.396 RESID 107 (Y): N 118.339 118.339 121.174 -2.835 RESID 107 (Y): HA 4.540 4.540 4.917 -0.377 RESID 107 (Y): CA 55.828 55.828 56.729 -0.901 RESID 107 (Y): CB 37.240 37.240 41.290 -4.050 RESID 107 (Y): H 8.925 8.925 8.103 0.822 RESID 108 (C): N 130.380 130.380 119.568 10.812 RESID 108 (C): HA 4.120 4.120 4.292 -0.172 RESID 108 (C): CA 55.950 55.950 59.319 -3.369 RESID 108 (C): CB 27.900 27.900 28.324 -0.424 RESID 108 (C): H 8.335 8.335 8.742 -0.407 RESID 109 (Y): N 126.618 126.618 120.672 5.946 RESID 109 (Y): HA 4.400 4.400 4.278 0.122 RESID 109 (Y): CA 56.270 56.270 60.358 -4.088 RESID 109 (Y): CB 34.500 34.500 39.156 -4.656 RESID 109 (Y): H 8.011 8.011 8.653 -0.642 RESID 110 (N): N 125.398 125.398 118.749 6.649 RESID 110 (N): HA 4.802 4.802 4.450 0.352 RESID 110 (N): CA 53.569 53.569 55.461 -1.892 RESID 110 (N): CB 37.922 37.922 37.548 0.374 RESID 110 (N): H 9.284 9.284 8.886 0.398 RESID 111 (C): N 118.921 118.921 120.708 -1.787 RESID 111 (C): HA 4.910 4.910 4.637 0.273 RESID 111 (C): CA 55.986 55.986 59.892 -3.906 RESID 111 (C): CB 30.172 30.172 29.172 1.000 RESID 111 (C): H 9.171 9.171 8.363 0.808 RESID 112 (G): N 114.064 114.064 110.428 3.636 RESID 112 (G): CA 43.281 43.281 44.894 -1.613 RESID 112 (G): H 7.840 7.840 8.290 -0.450 RESID 113 (G): N 112.541 112.541 108.666 3.875 RESID 113 (G): CA 41.193 41.193 44.639 -3.446 RESID 113 (G): H 9.023 9.023 7.640 1.383 RESID 114 (K): N 119.130 119.130 118.837 0.293 RESID 114 (K): HA 4.260 4.260 4.504 -0.244 RESID 114 (K): CA 52.750 52.750 55.363 -2.613 RESID 114 (K): CB 31.680 31.680 34.515 -2.835 RESID 114 (K): H 8.200 8.200 8.166 0.034 RESID 115 (G): N 108.864 108.864 114.841 -5.977 RESID 115 (G): CA 43.073 43.073 45.375 -2.302 RESID 115 (G): H 8.501 8.501 8.944 -0.443 RESID 116 (H): N 113.173 113.173 116.827 -3.654 RESID 116 (H): HA 4.431 4.431 4.633 -0.202 RESID 116 (H): CA 52.400 52.400 54.398 -1.998 RESID 116 (H): CB 27.530 27.530 31.382 -3.852 RESID 116 (H): H 6.665 6.665 7.376 -0.711 RESID 117 (F): N 116.353 116.353 119.701 -3.348 RESID 117 (F): HA 4.680 4.680 4.099 0.581 RESID 117 (F): CA 54.084 54.084 58.146 -4.062 RESID 117 (F): CB 38.264 38.264 37.832 0.432 RESID 117 (F): H 8.529 8.529 8.562 -0.033 RESID 118 (G): N 108.977 108.977 106.870 2.107 RESID 118 (G): CA 45.361 45.361 46.938 -1.577 RESID 118 (G): H 8.870 8.870 8.573 0.297 RESID 119 (D): N 117.997 117.997 119.781 -1.784 RESID 119 (D): HA 4.344 4.344 4.454 -0.110 RESID 119 (D): CA 53.504 53.504 56.087 -2.583 RESID 119 (D): CB 37.810 37.810 40.870 -3.059 RESID 119 (D): H 7.892 7.892 8.151 -0.259 RESID 120 (D): N 116.782 116.782 116.256 0.526 RESID 120 (D): HA 4.855 4.855 4.746 0.109 RESID 120 (D): CA 50.685 50.685 54.630 -3.945 RESID 120 (D): CB 40.199 40.199 42.185 -1.986 RESID 120 (D): H 7.730 7.730 8.142 -0.412 RESID 121 (C): N 125.836 125.836 118.952 6.884 RESID 121 (C): HA 4.780 4.780 4.374 0.406 RESID 121 (C): CA 56.067 56.067 59.479 -3.412 RESID 121 (C): CB 28.200 28.200 28.063 0.137 RESID 121 (C): H 7.667 7.667 8.188 -0.521 N HA C CA CB H RESID 4 (A): 2.366 0.392 ----- -5.921 -2.230 -0.389 RESID 5 (P): ----- 0.012 ----- -3.526 -2.161 ----- RESID 6 (K): 1.988 0.367 ----- -4.594 -0.812 0.319 RESID 7 (C): 12.067 -0.463 ----- -3.167 -0.721 -0.236 RESID 8 (N): 4.839 0.175 ----- -3.475 -3.116 -0.183 RESID 9 (N): 7.443 0.051 ----- -0.802 -0.718 2.082 RESID 10 (C): -2.603 0.289 ----- -3.963 2.042 0.807 RESID 11 (S): 5.722 0.100 ----- -0.815 -2.624 -0.959 RESID 12 (Q): 3.597 -0.044 ----- -2.809 -2.199 -0.066 RESID 13 (R): -0.918 -0.144 ----- -2.143 0.593 0.619 RESID 14 (G): -1.856 ----- ----- -2.433 ----- 0.175 RESID 15 (H): -5.105 -0.066 ----- -0.604 -0.123 -0.539 RESID 16 (L): -4.852 0.179 ----- -4.445 -0.158 0.680 RESID 17 (K): 1.210 0.912 ----- -1.664 -2.173 0.497 RESID 18 (K): 4.843 -0.118 ----- -1.914 -2.712 -0.022 RESID 19 (D): -1.940 0.171 ----- -5.039 -2.134 -0.050 RESID 20 (C): 4.216 -0.210 ----- 2.372 -0.594 -0.545 RESID 21 (P): ----- ----- ----- -5.376 -1.378 ----- RESID 22 (H): 2.609 ----- ----- -2.711 -2.480 0.298 RESID 23 (I): -2.065 -0.358 ----- -2.529 -4.556 0.517 RESID 24 (I): 9.747 0.390 ----- -5.461 1.311 -0.325 RESID 25 (C): ----- ----- ----- -4.078 1.993 ----- RESID 26 (S): 14.289 0.218 ----- -1.356 -1.163 1.676 RESID 27 (Y): 10.276 0.493 ----- -1.585 1.250 1.617 RESID 28 (C): 6.780 ----- ----- -1.627 3.828 0.731 RESID 29 (G): 3.264 ----- ----- -1.371 ----- 0.564 RESID 30 (A): 5.212 -0.692 ----- 0.054 -3.289 0.316 RESID 31 (T): 5.621 ----- ----- -7.091 -2.147 0.340 RESID 32 (D): 4.269 -0.604 ----- -2.345 -4.892 1.259 RESID 33 (D): -4.786 ----- ----- 0.014 3.574 -0.364 RESID 34 (H): -8.460 ----- ----- -3.331 6.083 -0.703 RESID 35 (Y): -5.997 ----- ----- -2.495 -4.317 0.625 RESID 36 (S): 4.491 ----- ----- -3.191 -2.938 1.021 RESID 37 (R): 1.638 ----- ----- -4.872 -3.060 0.120 RESID 38 (H): 9.717 ----- ----- 2.390 ----- -0.394 RESID 39 (C): ----- 0.327 ----- -11.996 1.140 ----- RESID 40 (P): ----- -0.061 ----- -3.717 -1.548 ----- RESID 41 (K): 0.743 -0.218 ----- -3.333 -3.236 0.372 RESID 42 (A): -2.943 -1.032 ----- -1.721 -4.998 -1.179 RESID 43 (I): 0.461 -0.117 ----- -4.281 -1.866 -1.311 RESID 44 (Q): 0.711 -0.314 ----- -3.234 -3.184 -0.534 RESID 45 (C): 9.967 -0.739 ----- -0.211 -0.920 -0.187 RESID 46 (S): 5.072 0.018 ----- -3.466 -3.111 -0.257 RESID 47 (K): 7.448 0.231 ----- -2.048 0.609 0.699 RESID 48 (C): ----- -0.178 ----- -9.075 -1.368 0.716 RESID 49 (D): ----- 0.401 ----- -2.483 0.927 0.400 RESID 50 (E): 0.524 -0.529 ----- -0.678 -3.362 0.289 RESID 51 (V): -2.339 0.671 ----- -5.532 -0.661 -1.042 RESID 52 (G): 3.278 ----- ----- -1.964 ----- 0.770 RESID 53 (H): -7.236 0.005 ----- -2.533 -0.423 -0.925 RESID 54 (Y): -10.469 0.176 ----- -5.028 -1.736 -0.181 RESID 55 (R): 6.499 0.211 ----- -1.069 -2.272 0.634 RESID 56 (S): 7.008 ----- ----- -3.130 0.769 -0.164 RESID 57 (Q): 8.810 -0.252 ----- -1.818 -3.970 0.930 RESID 58 (C): 5.335 0.227 ----- -3.252 5.170 -0.257 RESID 62 (W): ----- ----- ----- 2.131 -1.820 ----- RESID 63 (K): 1.388 ----- ----- -4.419 -4.667 0.554 RESID 64 (K): -9.659 ----- ----- -4.274 ----- -0.426 RESID 65 (V): 4.850 0.110 ----- -3.460 -2.506 0.627 RESID 66 (Q): -0.631 ----- ----- -3.684 1.184 -0.138 RESID 67 (C): 3.688 -0.580 ----- 0.540 1.054 0.064 RESID 68 (T): ----- -0.284 ----- -2.954 -3.870 ----- RESID 69 (L): 8.510 -0.467 ----- -1.101 -1.869 1.478 RESID 70 (C): -0.474 0.908 ----- -5.981 1.349 0.948 RESID 71 (K): 1.294 -0.138 ----- -3.236 0.463 0.674 RESID 74 (K): ----- ----- ----- -0.808 0.576 ----- RESID 75 (H): -3.535 -0.303 ----- -2.422 -1.659 -1.036 RESID 78 (E): 1.491 0.094 ----- -1.045 5.711 -0.122 RESID 81 (P): ----- -0.146 ----- -2.027 -2.731 ----- RESID 82 (S): 2.197 -0.014 ----- -1.714 -1.872 -0.137 RESID 83 (I): 3.584 ----- ----- -3.200 3.256 -0.544 RESID 84 (W): -2.524 ----- ----- -4.065 -2.282 0.090 RESID 85 (R): -1.015 ----- ----- -7.205 -0.624 -0.054 RESID 86 (A): ----- -0.187 ----- -2.519 -2.345 ----- RESID 87 (Y): -0.646 0.105 ----- -2.756 0.288 0.463 RESID 89 (L): ----- ----- ----- 0.720 -7.199 ----- RESID 90 (V): -3.569 ----- ----- -4.241 -1.944 0.477 RESID 91 (D): 10.659 ----- ----- -4.927 -1.835 0.053 RESID 92 (D): ----- ----- ----- -2.272 -2.761 ----- RESID 93 (N): -0.299 ----- ----- -2.062 -1.727 0.180 RESID 94 (E): -1.947 ----- ----- -2.694 -2.853 -0.397 RESID 95 (K): 0.389 -0.307 ----- -1.935 -3.266 0.302 RESID 96 (A): -2.475 -0.413 ----- -2.160 -3.294 -0.442 RESID 97 (K): 1.808 -0.022 ----- -1.821 ----- 0.350 RESID 98 (P): ----- -0.108 ----- -2.432 -2.782 ----- RESID 99 (K): 2.360 -0.316 ----- -2.833 -2.570 -0.026 RESID 102 (P): ----- -0.426 ----- -0.969 -3.218 ----- RESID 103 (F): -1.350 ----- ----- -1.737 ----- 0.508 RESID 105 (T): ----- 0.436 ----- -1.952 -0.169 ----- RESID 106 (I): 6.579 0.502 ----- -2.687 -1.559 0.396 RESID 107 (Y): -2.835 -0.377 ----- -0.901 -4.050 0.822 RESID 108 (C): 10.812 -0.172 ----- -3.369 -0.424 -0.407 RESID 109 (Y): 5.946 0.122 ----- -4.088 -4.656 -0.642 RESID 110 (N): 6.649 0.352 ----- -1.892 0.374 0.398 RESID 111 (C): -1.787 0.273 ----- -3.906 1.000 0.808 RESID 112 (G): 3.636 ----- ----- -1.613 ----- -0.450 RESID 113 (G): 3.875 ----- ----- -3.446 ----- 1.383 RESID 114 (K): 0.293 -0.244 ----- -2.613 -2.835 0.034 RESID 115 (G): -5.977 ----- ----- -2.302 ----- -0.443 RESID 116 (H): -3.654 -0.202 ----- -1.998 -3.852 -0.711 RESID 117 (F): -3.348 0.581 ----- -4.062 0.432 -0.033 RESID 118 (G): 2.107 ----- ----- -1.577 ----- 0.297 RESID 119 (D): -1.784 -0.110 ----- -2.583 -3.059 -0.259 RESID 120 (D): 0.526 0.109 ----- -3.945 -1.986 -0.412 RESID 121 (C): 6.884 0.406 ----- -3.412 0.137 -0.521 DATA CS_STAT_INFO N RMS: 5.351 ppm Count: 89 Average Difference: -1.858 +/- 5.046 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 86 Average Difference: -0.007 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.448 ppm Count: 106 Average Difference: 2.782 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 2.692 ppm Count: 95 Average Difference: 1.303 +/- 2.368 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 91 Average Difference: -0.130 +/- 0.657 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 121.400 3.953 RESID 3 (A): HA 4.195 4.195 4.703 -0.508 RESID 3 (A): CA 49.578 49.578 51.352 -1.774 RESID 3 (A): CB 16.811 16.811 20.278 -3.467 RESID 3 (A): H 8.182 8.182 7.726 0.456 RESID 4 (A): N 124.707 124.707 127.127 -2.420 RESID 4 (A): HA 4.460 4.460 4.452 0.008 RESID 4 (A): CA 47.760 47.760 53.619 -5.859 RESID 4 (A): CB 15.798 15.798 16.989 -1.191 RESID 4 (A): H 8.151 8.151 8.598 -0.447 RESID 5 (P): HA 4.470 4.470 4.329 0.141 RESID 5 (P): CA 59.320 59.320 63.550 -4.230 RESID 5 (P): CB 29.800 29.800 31.754 -1.954 RESID 6 (K): N 121.400 121.400 117.231 4.169 RESID 6 (K): HA 4.263 4.263 3.958 0.305 RESID 6 (K): CA 52.630 52.630 58.493 -5.863 RESID 6 (K): CB 32.000 32.000 31.537 0.463 RESID 6 (K): H 8.230 8.230 8.665 -0.435 RESID 7 (C): N 128.995 128.995 115.062 13.933 RESID 7 (C): HA 4.114 4.114 4.957 -0.843 RESID 7 (C): CA 57.020 57.020 56.712 0.308 RESID 7 (C): CB 27.720 27.720 30.989 -3.269 RESID 7 (C): H 8.354 8.354 8.163 0.191 RESID 8 (N): N 127.325 127.325 122.343 4.982 RESID 8 (N): HA 4.705 4.705 4.492 0.213 RESID 8 (N): CA 51.910 51.910 55.335 -3.425 RESID 8 (N): CB 35.930 35.930 38.681 -2.751 RESID 8 (N): H 8.659 8.659 8.807 -0.148 RESID 9 (N): N 122.394 122.394 115.634 6.760 RESID 9 (N): HA 4.800 4.800 4.729 0.071 RESID 9 (N): CA 53.312 53.312 53.666 -0.354 RESID 9 (N): CB 37.875 37.875 39.603 -1.728 RESID 9 (N): H 9.861 9.861 7.888 1.973 RESID 10 (C): N 117.508 117.508 120.107 -2.599 RESID 10 (C): HA 4.705 4.705 4.320 0.385 RESID 10 (C): CA 56.350 56.350 60.777 -4.427 RESID 10 (C): CB 29.540 29.540 27.596 1.944 RESID 10 (C): H 8.814 8.814 7.951 0.863 RESID 11 (S): N 115.934 115.934 110.673 5.261 RESID 11 (S): HA 4.150 4.150 4.183 -0.033 RESID 11 (S): CA 58.769 58.769 59.611 -0.842 RESID 11 (S): CB 59.635 59.635 62.347 -2.712 RESID 11 (S): H 7.821 7.821 8.679 -0.858 RESID 12 (Q): N 120.325 120.325 116.858 3.467 RESID 12 (Q): HA 4.361 4.361 4.333 0.028 RESID 12 (Q): CA 52.870 52.870 55.946 -3.076 RESID 12 (Q): CB 27.913 27.913 30.459 -2.546 RESID 12 (Q): H 8.311 8.311 8.404 -0.093 RESID 13 (R): N 118.657 118.657 119.055 -0.398 RESID 13 (R): HA 4.368 4.368 4.572 -0.204 RESID 13 (R): CA 53.030 53.030 55.295 -2.265 RESID 13 (R): CB 32.300 32.300 32.047 0.253 RESID 13 (R): H 8.430 8.430 7.869 0.561 RESID 14 (G): N 107.015 107.015 107.607 -0.592 RESID 14 (G): CA 42.730 42.730 45.307 -2.577 RESID 14 (G): H 8.706 8.706 8.556 0.150 RESID 15 (H): N 113.397 113.397 118.845 -5.448 RESID 15 (H): HA 4.600 4.600 4.601 -0.001 RESID 15 (H): CA 52.436 52.436 53.064 -0.628 RESID 15 (H): CB 27.887 27.887 28.141 -0.254 RESID 15 (H): H 6.998 6.998 7.580 -0.582 RESID 16 (L): N 117.239 117.239 122.741 -5.502 RESID 16 (L): HA 4.585 4.585 4.403 0.182 RESID 16 (L): CA 50.529 50.529 54.743 -4.214 RESID 16 (L): CB 42.196 42.196 42.703 -0.507 RESID 16 (L): H 8.614 8.614 7.944 0.670 RESID 17 (K): N 122.561 122.561 121.494 1.067 RESID 17 (K): HA 4.780 4.780 3.967 0.813 RESID 17 (K): CA 57.764 57.764 59.757 -1.993 RESID 17 (K): CB 29.801 29.801 31.600 -1.799 RESID 17 (K): H 8.681 8.681 8.656 0.025 RESID 18 (K): N 117.626 117.626 112.708 4.918 RESID 18 (K): HA 4.104 4.104 4.163 -0.059 RESID 18 (K): CA 55.819 55.819 58.262 -2.443 RESID 18 (K): CB 28.755 28.755 32.056 -3.301 RESID 18 (K): H 8.320 8.320 8.055 0.265 RESID 19 (D): N 118.071 118.071 119.058 -0.987 RESID 19 (D): HA 4.850 4.850 4.731 0.119 RESID 19 (D): CA 50.832 50.832 55.796 -4.964 RESID 19 (D): CB 39.900 39.900 41.506 -1.606 RESID 19 (D): H 7.770 7.770 7.685 0.085 RESID 20 (C): N 123.265 123.265 119.405 3.860 RESID 20 (C): HA 3.702 3.702 4.418 -0.716 RESID 20 (C): CA 59.556 59.556 56.880 2.675 RESID 20 (C): CB 28.496 28.496 27.113 1.383 RESID 20 (C): H 7.275 7.275 7.976 -0.701 RESID 21 (P): CA 58.900 58.900 63.267 -4.367 RESID 21 (P): CB 30.720 30.720 32.495 -1.775 RESID 22 (H): N 121.576 121.576 119.632 1.944 RESID 22 (H): CA 52.484 52.484 55.803 -3.319 RESID 22 (H): CB 27.833 27.833 32.863 -5.030 RESID 22 (H): H 7.882 7.882 8.049 -0.167 RESID 23 (I): N 117.100 117.100 119.118 -2.018 RESID 23 (I): HA 4.170 4.170 3.546 0.624 RESID 23 (I): CA 57.420 57.420 61.715 -4.295 RESID 23 (I): CB 36.980 36.980 35.373 1.607 RESID 23 (I): H 8.660 8.660 7.607 1.053 RESID 24 (I): N 126.524 126.524 120.667 5.857 RESID 24 (I): HA 3.950 3.950 4.193 -0.243 RESID 24 (I): CA 56.690 56.690 59.725 -3.035 RESID 24 (I): CB 37.176 37.176 37.570 -0.394 RESID 24 (I): H 8.486 8.486 7.546 0.940 RESID 25 (C): CA 56.014 56.014 59.107 -3.093 RESID 25 (C): CB 27.273 27.273 28.357 -1.084 RESID 26 (S): N 127.811 127.811 121.874 5.937 RESID 26 (S): HA 4.050 4.050 3.990 0.060 RESID 26 (S): CA 58.170 58.170 59.342 -1.172 RESID 26 (S): CB 60.523 60.523 61.788 -1.265 RESID 26 (S): H 9.491 9.491 8.993 0.498 RESID 27 (Y): N 124.378 124.378 116.312 8.066 RESID 27 (Y): HA 4.525 4.525 4.029 0.496 RESID 27 (Y): CA 57.890 57.890 59.623 -1.733 RESID 27 (Y): CB 37.093 37.093 37.494 -0.401 RESID 27 (Y): H 9.389 9.389 7.737 1.652 RESID 28 (C): N 126.900 126.900 120.010 6.890 RESID 28 (C): CA 55.921 55.921 60.599 -4.678 RESID 28 (C): CB 30.198 30.198 26.481 3.717 RESID 28 (C): H 8.490 8.490 7.773 0.717 RESID 29 (G): N 113.271 113.271 112.719 0.552 RESID 29 (G): CA 43.348 43.348 44.847 -1.499 RESID 29 (G): H 7.792 7.792 7.935 -0.143 RESID 30 (A): N 124.805 124.805 123.226 1.579 RESID 30 (A): HA 4.119 4.119 4.639 -0.520 RESID 30 (A): CA 51.140 51.140 50.282 0.858 RESID 30 (A): CB 17.720 17.720 20.692 -2.972 RESID 30 (A): H 8.541 8.541 8.150 0.391 RESID 31 (T): N 118.352 118.352 117.701 0.651 RESID 31 (T): CA 58.082 58.082 65.565 -7.483 RESID 31 (T): CB 67.072 67.072 68.594 -1.522 RESID 31 (T): H 8.544 8.544 8.715 -0.171 RESID 32 (D): N 123.222 123.222 119.347 3.875 RESID 32 (D): HA 4.043 4.043 4.579 -0.536 RESID 32 (D): CA 53.149 53.149 55.878 -2.729 RESID 32 (D): CB 36.447 36.447 41.089 -4.641 RESID 32 (D): H 9.768 9.768 8.389 1.379 RESID 33 (D): N 116.889 116.889 118.526 -1.637 RESID 33 (D): CA 53.320 53.320 54.155 -0.835 RESID 33 (D): CB 43.190 43.190 40.925 2.265 RESID 33 (D): H 8.111 8.111 7.810 0.301 RESID 34 (H): N 110.849 110.849 120.849 -10.000 RESID 34 (H): CA 53.190 53.190 57.647 -4.457 RESID 34 (H): CB 37.770 37.770 30.001 7.769 RESID 34 (H): H 6.959 6.959 7.977 -1.018 RESID 35 (Y): N 117.529 117.529 126.081 -8.552 RESID 35 (Y): CA 54.137 54.137 56.711 -2.574 RESID 35 (Y): CB 37.567 37.567 41.863 -4.296 RESID 35 (Y): H 8.813 8.813 7.978 0.835 RESID 36 (S): N 121.984 121.984 120.280 1.704 RESID 36 (S): CA 57.520 57.520 59.999 -2.479 RESID 36 (S): CB 59.800 59.800 63.078 -3.278 RESID 36 (S): H 8.518 8.518 7.898 0.620 RESID 37 (R): N 119.707 119.707 118.672 1.035 RESID 37 (R): CA 51.671 51.671 57.207 -5.536 RESID 37 (R): CB 27.093 27.093 29.886 -2.793 RESID 37 (R): H 7.963 7.963 7.873 0.090 RESID 38 (H): N 125.394 125.394 116.630 8.764 RESID 38 (H): CA 56.276 56.276 55.948 0.328 RESID 38 (H): H 7.443 7.443 7.670 -0.227 RESID 39 (C): HA 4.450 4.450 4.110 0.340 RESID 39 (C): CA 51.680 51.680 62.613 -10.933 RESID 39 (C): CB 28.240 28.240 26.604 1.636 RESID 40 (P): HA 4.310 4.310 4.465 -0.155 RESID 40 (P): CA 60.440 60.440 64.348 -3.908 RESID 40 (P): CB 30.300 30.300 31.803 -1.503 RESID 41 (K): N 121.400 121.400 120.543 0.857 RESID 41 (K): HA 4.079 4.079 4.385 -0.306 RESID 41 (K): CA 53.680 53.680 55.636 -1.956 RESID 41 (K): CB 29.641 29.641 29.961 -0.320 RESID 41 (K): H 8.650 8.650 7.576 1.074 RESID 42 (A): N 122.096 122.096 121.527 0.569 RESID 42 (A): HA 3.519 3.519 4.473 -0.954 RESID 42 (A): CA 49.591 49.591 52.810 -3.219 RESID 42 (A): CB 16.456 16.456 20.909 -4.453 RESID 42 (A): H 7.201 7.201 8.437 -1.236 RESID 43 (I): N 119.646 119.646 119.532 0.114 RESID 43 (I): HA 3.731 3.731 4.352 -0.621 RESID 43 (I): CA 57.966 57.966 60.681 -2.715 RESID 43 (I): CB 35.977 35.977 38.771 -2.794 RESID 43 (I): H 7.086 7.086 7.660 -0.574 RESID 44 (Q): N 125.541 125.541 116.815 8.726 RESID 44 (Q): HA 4.432 4.432 4.686 -0.254 RESID 44 (Q): CA 51.736 51.736 53.645 -1.909 RESID 44 (Q): CB 28.084 28.084 31.991 -3.907 RESID 44 (Q): H 7.980 7.980 7.556 0.424 RESID 45 (C): N 130.678 130.678 120.204 10.474 RESID 45 (C): HA 4.120 4.120 4.494 -0.374 RESID 45 (C): CA 57.330 57.330 59.533 -2.203 RESID 45 (C): CB 28.000 28.000 28.314 -0.313 RESID 45 (C): H 8.353 8.353 8.255 0.098 RESID 46 (S): N 124.273 124.273 116.738 7.535 RESID 46 (S): HA 4.334 4.334 4.278 0.056 RESID 46 (S): CA 56.923 56.923 60.881 -3.958 RESID 46 (S): CB 60.400 60.400 63.339 -2.939 RESID 46 (S): H 8.466 8.466 8.762 -0.296 RESID 47 (K): N 127.929 127.929 117.601 10.328 RESID 47 (K): HA 4.360 4.360 4.584 -0.224 RESID 47 (K): CA 56.320 56.320 55.761 0.559 RESID 47 (K): CB 31.300 31.300 32.759 -1.459 RESID 47 (K): H 9.720 9.720 8.248 1.472 RESID 48 (C): HA 4.590 4.590 4.561 0.029 RESID 48 (C): CA 51.500 51.500 57.203 -5.703 RESID 48 (C): CB 28.100 28.100 30.406 -2.306 RESID 48 (C): H 8.600 8.600 7.583 1.017 RESID 49 (D): HA 4.710 4.710 4.517 0.193 RESID 49 (D): CA 54.300 54.300 53.934 0.366 RESID 49 (D): CB 41.200 41.200 41.220 -0.020 RESID 49 (D): H 8.830 8.830 8.311 0.519 RESID 50 (E): N 118.700 118.700 117.565 1.135 RESID 50 (E): HA 4.295 4.295 4.237 0.058 RESID 50 (E): CA 54.340 54.340 58.046 -3.706 RESID 50 (E): CB 28.500 28.500 29.063 -0.563 RESID 50 (E): H 8.226 8.226 8.639 -0.413 RESID 51 (V): N 118.593 118.593 121.941 -3.348 RESID 51 (V): HA 4.273 4.273 4.054 0.219 RESID 51 (V): CA 59.380 59.380 63.710 -4.330 RESID 51 (V): CB 30.250 30.250 31.208 -0.958 RESID 51 (V): H 8.216 8.216 8.143 0.073 RESID 52 (G): N 110.908 110.908 107.379 3.529 RESID 52 (G): CA 42.690 42.690 46.245 -3.555 RESID 52 (G): H 8.630 8.630 7.983 0.647 RESID 53 (H): N 113.633 113.633 118.742 -5.109 RESID 53 (H): HA 4.590 4.590 4.706 -0.116 RESID 53 (H): CA 52.450 52.450 54.584 -2.134 RESID 53 (H): CB 28.040 28.040 30.587 -2.546 RESID 53 (H): H 6.855 6.855 7.785 -0.930 RESID 54 (Y): N 115.154 115.154 119.073 -3.919 RESID 54 (Y): HA 4.170 4.170 4.322 -0.152 RESID 54 (Y): CA 53.800 53.800 56.225 -2.425 RESID 54 (Y): CB 36.629 36.629 38.642 -2.013 RESID 54 (Y): H 8.054 8.054 8.656 -0.602 RESID 55 (R): N 126.509 126.509 123.346 3.163 RESID 55 (R): HA 3.599 3.599 3.718 -0.119 RESID 55 (R): CA 55.823 55.823 56.779 -0.955 RESID 55 (R): CB 26.221 26.221 29.337 -3.116 RESID 55 (R): H 8.490 8.490 8.716 -0.226 RESID 56 (S): N 116.450 116.450 114.661 1.789 RESID 56 (S): CA 56.523 56.523 59.252 -2.729 RESID 56 (S): CB 62.261 62.261 62.641 -0.380 RESID 56 (S): H 8.247 8.247 9.023 -0.776 RESID 57 (Q): N 124.678 124.678 115.750 8.928 RESID 57 (Q): HA 4.174 4.174 4.137 0.037 RESID 57 (Q): CA 53.610 53.610 56.496 -2.886 RESID 57 (Q): CB 27.060 27.060 26.928 0.132 RESID 57 (Q): H 8.702 8.702 8.172 0.530 RESID 58 (C): N 126.577 126.577 117.013 9.564 RESID 58 (C): HA 4.416 4.416 4.028 0.388 RESID 58 (C): CA 55.001 55.001 59.276 -4.275 RESID 58 (C): CB 31.080 31.080 28.265 2.815 RESID 58 (C): H 7.694 7.694 8.435 -0.741 RESID 62 (W): CA 59.791 59.791 57.054 2.736 RESID 62 (W): CB 27.411 27.411 29.742 -2.331 RESID 63 (K): N 121.641 121.641 118.279 3.362 RESID 63 (K): CA 52.372 52.372 56.663 -4.291 RESID 63 (K): CB 27.792 27.792 30.492 -2.700 RESID 63 (K): H 8.033 8.033 8.173 -0.140 RESID 64 (K): N 111.775 111.775 118.699 -6.924 RESID 64 (K): CA 53.743 53.743 56.104 -2.361 RESID 64 (K): H 8.104 8.104 7.812 0.292 RESID 65 (V): N 122.037 122.037 123.028 -0.991 RESID 65 (V): HA 4.040 4.040 3.804 0.236 RESID 65 (V): CA 59.290 59.290 62.923 -3.633 RESID 65 (V): CB 29.411 29.411 32.732 -3.321 RESID 65 (V): H 8.306 8.306 8.536 -0.230 RESID 66 (Q): N 121.994 121.994 124.887 -2.893 RESID 66 (Q): CA 53.603 53.603 56.168 -2.565 RESID 66 (Q): CB 30.300 30.300 28.848 1.452 RESID 66 (Q): H 8.360 8.360 8.364 -0.004 RESID 67 (C): N 121.582 121.582 119.599 1.983 RESID 67 (C): HA 4.039 4.039 4.625 -0.586 RESID 67 (C): CA 59.215 59.215 58.950 0.265 RESID 67 (C): CB 30.532 30.532 28.557 1.975 RESID 67 (C): H 8.032 8.032 7.837 0.195 RESID 68 (T): HA 4.046 4.046 4.332 -0.286 RESID 68 (T): CA 61.228 61.228 64.168 -2.941 RESID 68 (T): CB 65.371 65.371 69.305 -3.934 RESID 69 (L): N 124.335 124.335 116.849 7.486 RESID 69 (L): HA 4.382 4.382 4.674 -0.292 RESID 69 (L): CA 54.429 54.429 55.001 -0.572 RESID 69 (L): CB 39.790 39.790 41.757 -1.967 RESID 69 (L): H 9.024 9.024 7.718 1.306 RESID 70 (C): N 118.876 118.876 120.735 -1.859 RESID 70 (C): HA 4.336 4.336 4.680 -0.344 RESID 70 (C): CA 53.145 53.145 58.418 -5.273 RESID 70 (C): CB 29.863 29.863 28.505 1.358 RESID 70 (C): H 8.716 8.716 7.663 1.053 RESID 71 (K): N 122.961 122.961 123.669 -0.708 RESID 71 (K): HA 4.167 4.167 4.420 -0.253 RESID 71 (K): CA 53.835 53.835 55.425 -1.590 RESID 71 (K): CB 33.520 33.520 33.077 0.443 RESID 71 (K): H 8.505 8.505 8.582 -0.077 RESID 74 (K): CA 56.238 56.238 57.659 -1.421 RESID 74 (K): CB 31.243 31.243 30.644 0.599 RESID 75 (H): N 111.915 111.915 116.910 -4.995 RESID 75 (H): HA 4.460 4.460 4.813 -0.353 RESID 75 (H): CA 52.255 52.255 55.428 -3.173 RESID 75 (H): CB 28.700 28.700 32.935 -4.235 RESID 75 (H): H 6.732 6.732 8.239 -1.507 RESID 78 (E): N 118.980 118.980 117.727 1.253 RESID 78 (E): HA 4.010 4.010 4.044 -0.034 RESID 78 (E): CA 56.480 56.480 57.239 -0.759 RESID 78 (E): CB 34.350 34.350 28.515 5.835 RESID 78 (E): H 8.831 8.831 8.716 0.115 RESID 81 (P): HA 4.280 4.280 4.259 0.021 RESID 81 (P): CA 61.512 61.512 64.104 -2.592 RESID 81 (P): CB 29.514 29.514 32.460 -2.946 RESID 82 (S): N 116.172 116.172 114.216 1.956 RESID 82 (S): HA 4.105 4.105 4.454 -0.349 RESID 82 (S): CA 58.317 58.317 56.269 2.048 RESID 82 (S): CB 60.104 60.104 65.070 -4.966 RESID 82 (S): H 8.684 8.684 7.535 1.149 RESID 83 (I): N 118.847 118.847 125.092 -6.245 RESID 83 (I): CA 59.168 59.168 61.515 -2.347 RESID 83 (I): CB 38.482 38.482 38.408 0.074 RESID 83 (I): H 7.424 7.424 8.545 -1.121 RESID 84 (W): N 115.140 115.140 121.655 -6.515 RESID 84 (W): CA 54.593 54.593 56.986 -2.393 RESID 84 (W): CB 25.868 25.868 28.937 -3.069 RESID 84 (W): H 8.131 8.131 7.339 0.792 RESID 85 (R): N 118.936 118.936 121.466 -2.530 RESID 85 (R): CA 51.218 51.218 55.924 -4.706 RESID 85 (R): CB 29.330 29.330 30.358 -1.028 RESID 85 (R): H 7.884 7.884 8.506 -0.622 RESID 86 (A): HA 3.970 3.970 4.244 -0.274 RESID 86 (A): CA 50.020 50.020 51.602 -1.582 RESID 86 (A): CB 16.400 16.400 18.233 -1.833 RESID 87 (Y): N 117.965 117.965 117.972 -0.007 RESID 87 (Y): HA 4.456 4.456 4.436 0.020 RESID 87 (Y): CA 54.928 54.928 56.158 -1.230 RESID 87 (Y): CB 40.012 40.012 38.457 1.555 RESID 87 (Y): H 7.733 7.733 7.140 0.593 RESID 89 (L): CA 55.641 55.641 54.388 1.253 RESID 89 (L): CB 36.799 36.799 41.328 -4.529 RESID 90 (V): N 118.969 118.969 115.665 3.304 RESID 90 (V): CA 59.110 59.110 60.044 -0.934 RESID 90 (V): CB 30.127 30.127 33.113 -2.986 RESID 90 (V): H 8.944 8.944 7.545 1.399 RESID 91 (D): N 127.947 127.947 123.255 4.692 RESID 91 (D): CA 49.968 49.968 55.033 -5.066 RESID 91 (D): CB 38.862 38.862 42.151 -3.289 RESID 91 (D): H 8.320 8.320 8.548 -0.228 RESID 92 (D): CA 52.018 52.018 53.897 -1.879 RESID 92 (D): CB 38.447 38.447 40.695 -2.248 RESID 93 (N): N 118.727 118.727 115.320 3.407 RESID 93 (N): CA 51.153 51.153 53.982 -2.829 RESID 93 (N): CB 36.371 36.371 36.886 -0.515 RESID 93 (N): H 8.396 8.396 8.325 0.071 RESID 94 (E): N 120.824 120.824 121.283 -0.459 RESID 94 (E): CA 54.389 54.389 56.358 -1.969 RESID 94 (E): CB 27.270 27.270 30.521 -3.252 RESID 94 (E): H 8.266 8.266 8.116 0.150 RESID 95 (K): N 121.079 121.079 120.660 0.419 RESID 95 (K): HA 4.156 4.156 4.458 -0.302 RESID 95 (K): CA 53.841 53.841 55.471 -1.630 RESID 95 (K): CB 30.173 30.173 33.671 -3.498 RESID 95 (K): H 8.055 8.055 8.338 -0.283 RESID 96 (A): N 124.103 124.103 122.831 1.272 RESID 96 (A): HA 4.202 4.202 4.171 0.031 RESID 96 (A): CA 49.727 49.727 52.511 -2.784 RESID 96 (A): CB 16.752 16.752 18.979 -2.227 RESID 96 (A): H 8.053 8.053 8.438 -0.385 RESID 97 (K): N 121.893 121.893 124.179 -2.286 RESID 97 (K): HA 4.885 4.885 4.629 0.256 RESID 97 (K): CA 51.459 51.459 54.661 -3.202 RESID 97 (K): H 8.091 8.091 8.344 -0.253 RESID 98 (P): HA 4.436 4.436 4.645 -0.209 RESID 98 (P): CA 60.025 60.025 63.387 -3.362 RESID 98 (P): CB 29.542 29.542 32.097 -2.555 RESID 99 (K): N 121.497 121.497 120.714 0.783 RESID 99 (K): HA 4.365 4.365 4.454 -0.089 RESID 99 (K): CA 52.659 52.659 56.188 -3.529 RESID 99 (K): CB 31.973 31.973 33.934 -1.961 RESID 99 (K): H 8.241 8.241 7.988 0.253 RESID 102 (P): HA 4.267 4.267 4.332 -0.065 RESID 102 (P): CA 61.403 61.403 61.797 -0.394 RESID 102 (P): CB 29.457 29.457 31.706 -2.248 RESID 103 (F): N 118.755 118.755 112.228 6.527 RESID 103 (F): CA 56.059 56.059 58.619 -2.560 RESID 103 (F): H 8.675 8.675 8.137 0.538 RESID 105 (T): HA 4.630 4.630 4.444 0.186 RESID 105 (T): CA 59.356 59.356 62.566 -3.210 RESID 105 (T): CB 67.299 67.299 70.208 -2.909 RESID 106 (I): N 124.035 124.035 118.648 5.387 RESID 106 (I): HA 4.631 4.631 4.227 0.404 RESID 106 (I): CA 57.730 57.730 59.596 -1.866 RESID 106 (I): CB 36.907 36.907 39.495 -2.588 RESID 106 (I): H 7.833 7.833 7.284 0.549 RESID 107 (Y): N 118.339 118.339 121.809 -3.470 RESID 107 (Y): HA 4.540 4.540 4.615 -0.075 RESID 107 (Y): CA 55.828 55.828 57.710 -1.882 RESID 107 (Y): CB 37.240 37.240 39.174 -1.934 RESID 107 (Y): H 8.925 8.925 8.282 0.643 RESID 108 (C): N 130.380 130.380 120.332 10.048 RESID 108 (C): HA 4.120 4.120 4.436 -0.316 RESID 108 (C): CA 55.950 55.950 58.042 -2.092 RESID 108 (C): CB 27.900 27.900 30.074 -2.174 RESID 108 (C): H 8.335 8.335 8.212 0.123 RESID 109 (Y): N 126.618 126.618 122.426 4.192 RESID 109 (Y): HA 4.400 4.400 4.603 -0.203 RESID 109 (Y): CA 56.270 56.270 59.432 -3.162 RESID 109 (Y): CB 34.500 34.500 38.974 -4.474 RESID 109 (Y): H 8.011 8.011 8.732 -0.721 RESID 110 (N): N 125.398 125.398 118.206 7.192 RESID 110 (N): HA 4.802 4.802 4.767 0.035 RESID 110 (N): CA 53.569 53.569 54.991 -1.422 RESID 110 (N): CB 37.922 37.922 39.304 -1.382 RESID 110 (N): H 9.284 9.284 8.729 0.555 RESID 111 (C): N 118.921 118.921 116.210 2.711 RESID 111 (C): HA 4.910 4.910 4.736 0.174 RESID 111 (C): CA 55.986 55.986 58.078 -2.092 RESID 111 (C): CB 30.172 30.172 30.820 -0.648 RESID 111 (C): H 9.171 9.171 7.813 1.358 RESID 112 (G): N 114.064 114.064 111.157 2.907 RESID 112 (G): CA 43.281 43.281 45.452 -2.171 RESID 112 (G): H 7.840 7.840 8.764 -0.924 RESID 113 (G): N 112.541 112.541 107.802 4.739 RESID 113 (G): CA 41.193 41.193 45.557 -4.364 RESID 113 (G): H 9.023 9.023 8.153 0.870 RESID 114 (K): N 119.130 119.130 122.758 -3.628 RESID 114 (K): HA 4.260 4.260 4.323 -0.063 RESID 114 (K): CA 52.750 52.750 55.850 -3.100 RESID 114 (K): CB 31.680 31.680 32.778 -1.098 RESID 114 (K): H 8.200 8.200 8.223 -0.023 RESID 115 (G): N 108.864 108.864 109.440 -0.576 RESID 115 (G): CA 43.073 43.073 44.563 -1.490 RESID 115 (G): H 8.501 8.501 7.624 0.877 RESID 116 (H): N 113.173 113.173 116.762 -3.589 RESID 116 (H): HA 4.431 4.431 4.145 0.286 RESID 116 (H): CA 52.400 52.400 56.863 -4.463 RESID 116 (H): CB 27.530 27.530 28.582 -1.052 RESID 116 (H): H 6.665 6.665 8.209 -1.544 RESID 117 (F): N 116.353 116.353 116.455 -0.102 RESID 117 (F): HA 4.680 4.680 4.491 0.189 RESID 117 (F): CA 54.084 54.084 57.001 -2.917 RESID 117 (F): CB 38.264 38.264 37.388 0.876 RESID 117 (F): H 8.529 8.529 8.593 -0.064 RESID 118 (G): N 108.977 108.977 109.631 -0.654 RESID 118 (G): CA 45.361 45.361 46.347 -0.986 RESID 118 (G): H 8.870 8.870 7.874 0.996 RESID 119 (D): N 117.997 117.997 120.026 -2.029 RESID 119 (D): HA 4.344 4.344 4.425 -0.081 RESID 119 (D): CA 53.504 53.504 56.594 -3.090 RESID 119 (D): CB 37.810 37.810 40.994 -3.184 RESID 119 (D): H 7.892 7.892 8.271 -0.379 RESID 120 (D): N 116.782 116.782 118.255 -1.473 RESID 120 (D): HA 4.855 4.855 4.755 0.100 RESID 120 (D): CA 50.685 50.685 54.705 -4.020 RESID 120 (D): CB 40.199 40.199 41.994 -1.795 RESID 120 (D): H 7.730 7.730 8.012 -0.282 RESID 121 (C): N 125.836 125.836 118.997 6.839 RESID 121 (C): HA 4.780 4.780 4.631 0.149 RESID 121 (C): CA 56.067 56.067 58.542 -2.475 RESID 121 (C): CB 28.200 28.200 27.303 0.897 RESID 121 (C): H 7.667 7.667 7.637 0.030 N HA C CA CB H RESID 4 (A): -2.420 0.008 ----- -5.859 -1.191 -0.447 RESID 5 (P): ----- 0.141 ----- -4.230 -1.954 ----- RESID 6 (K): 4.169 0.305 ----- -5.863 0.463 -0.435 RESID 7 (C): 13.933 -0.843 ----- 0.308 -3.269 0.191 RESID 8 (N): 4.982 0.213 ----- -3.425 -2.751 -0.148 RESID 9 (N): 6.760 0.071 ----- -0.354 -1.728 1.973 RESID 10 (C): -2.599 0.385 ----- -4.427 1.944 0.863 RESID 11 (S): 5.261 -0.033 ----- -0.842 -2.712 -0.858 RESID 12 (Q): 3.467 0.028 ----- -3.076 -2.546 -0.093 RESID 13 (R): -0.398 -0.204 ----- -2.265 0.253 0.561 RESID 14 (G): -0.592 ----- ----- -2.577 ----- 0.150 RESID 15 (H): -5.448 -0.001 ----- -0.628 -0.254 -0.582 RESID 16 (L): -5.502 0.182 ----- -4.214 -0.507 0.670 RESID 17 (K): 1.067 0.813 ----- -1.993 -1.799 0.025 RESID 18 (K): 4.918 -0.059 ----- -2.443 -3.301 0.265 RESID 19 (D): -0.987 0.119 ----- -4.964 -1.606 0.085 RESID 20 (C): 3.860 -0.716 ----- 2.675 1.383 -0.701 RESID 21 (P): ----- ----- ----- -4.367 -1.775 ----- RESID 22 (H): 1.944 ----- ----- -3.319 -5.030 -0.167 RESID 23 (I): -2.018 0.624 ----- -4.295 1.607 1.053 RESID 24 (I): 5.857 -0.243 ----- -3.035 -0.394 0.940 RESID 25 (C): ----- ----- ----- -3.093 -1.084 ----- RESID 26 (S): 5.937 0.060 ----- -1.172 -1.265 0.498 RESID 27 (Y): 8.066 0.496 ----- -1.733 -0.401 1.652 RESID 28 (C): 6.890 ----- ----- -4.678 3.717 0.717 RESID 29 (G): 0.552 ----- ----- -1.499 ----- -0.143 RESID 30 (A): 1.579 -0.520 ----- 0.858 -2.972 0.391 RESID 31 (T): 0.651 ----- ----- -7.483 -1.522 -0.171 RESID 32 (D): 3.875 -0.536 ----- -2.729 -4.641 1.379 RESID 33 (D): -1.637 ----- ----- -0.835 2.265 0.301 RESID 34 (H): -10.000 ----- ----- -4.457 7.769 -1.018 RESID 35 (Y): -8.552 ----- ----- -2.574 -4.296 0.835 RESID 36 (S): 1.704 ----- ----- -2.479 -3.278 0.620 RESID 37 (R): 1.035 ----- ----- -5.536 -2.793 0.090 RESID 38 (H): 8.764 ----- ----- 0.328 ----- -0.227 RESID 39 (C): ----- 0.340 ----- -10.933 1.636 ----- RESID 40 (P): ----- -0.155 ----- -3.908 -1.503 ----- RESID 41 (K): 0.857 -0.306 ----- -1.956 -0.320 1.074 RESID 42 (A): 0.569 -0.954 ----- -3.219 -4.453 -1.236 RESID 43 (I): 0.114 -0.621 ----- -2.715 -2.794 -0.574 RESID 44 (Q): 8.726 -0.254 ----- -1.909 -3.907 0.424 RESID 45 (C): 10.474 -0.374 ----- -2.203 -0.313 0.098 RESID 46 (S): 7.535 0.056 ----- -3.958 -2.939 -0.296 RESID 47 (K): 10.328 -0.224 ----- 0.559 -1.459 1.472 RESID 48 (C): ----- 0.029 ----- -5.703 -2.306 1.017 RESID 49 (D): ----- 0.193 ----- 0.366 -0.020 0.519 RESID 50 (E): 1.135 0.058 ----- -3.706 -0.563 -0.413 RESID 51 (V): -3.348 0.219 ----- -4.330 -0.958 0.073 RESID 52 (G): 3.529 ----- ----- -3.555 ----- 0.647 RESID 53 (H): -5.109 -0.116 ----- -2.134 -2.546 -0.930 RESID 54 (Y): -3.919 -0.152 ----- -2.425 -2.013 -0.602 RESID 55 (R): 3.163 -0.119 ----- -0.955 -3.116 -0.226 RESID 56 (S): 1.789 ----- ----- -2.729 -0.380 -0.776 RESID 57 (Q): 8.928 0.037 ----- -2.886 0.132 0.530 RESID 58 (C): 9.564 0.388 ----- -4.275 2.815 -0.741 RESID 62 (W): ----- ----- ----- 2.736 -2.331 ----- RESID 63 (K): 3.362 ----- ----- -4.291 -2.700 -0.140 RESID 64 (K): -6.924 ----- ----- -2.361 ----- 0.292 RESID 65 (V): -0.991 0.236 ----- -3.633 -3.321 -0.230 RESID 66 (Q): -2.893 ----- ----- -2.565 1.452 -0.004 RESID 67 (C): 1.983 -0.586 ----- 0.265 1.975 0.195 RESID 68 (T): ----- -0.286 ----- -2.941 -3.934 ----- RESID 69 (L): 7.486 -0.292 ----- -0.572 -1.967 1.306 RESID 70 (C): -1.859 -0.344 ----- -5.273 1.358 1.053 RESID 71 (K): -0.708 -0.253 ----- -1.590 0.443 -0.077 RESID 74 (K): ----- ----- ----- -1.421 0.599 ----- RESID 75 (H): -4.995 -0.353 ----- -3.173 -4.235 -1.507 RESID 78 (E): 1.253 -0.034 ----- -0.759 5.835 0.115 RESID 81 (P): ----- 0.021 ----- -2.592 -2.946 ----- RESID 82 (S): 1.956 -0.349 ----- 2.048 -4.966 1.149 RESID 83 (I): -6.245 ----- ----- -2.347 0.074 -1.121 RESID 84 (W): -6.515 ----- ----- -2.393 -3.069 0.792 RESID 85 (R): -2.530 ----- ----- -4.706 -1.028 -0.622 RESID 86 (A): ----- -0.274 ----- -1.582 -1.833 ----- RESID 87 (Y): -0.007 0.020 ----- -1.230 1.555 0.593 RESID 89 (L): ----- ----- ----- 1.253 -4.529 ----- RESID 90 (V): 3.304 ----- ----- -0.934 -2.986 1.399 RESID 91 (D): 4.692 ----- ----- -5.066 -3.289 -0.228 RESID 92 (D): ----- ----- ----- -1.879 -2.248 ----- RESID 93 (N): 3.407 ----- ----- -2.829 -0.515 0.071 RESID 94 (E): -0.459 ----- ----- -1.969 -3.252 0.150 RESID 95 (K): 0.419 -0.302 ----- -1.630 -3.498 -0.283 RESID 96 (A): 1.272 0.031 ----- -2.784 -2.227 -0.385 RESID 97 (K): -2.286 0.256 ----- -3.202 ----- -0.253 RESID 98 (P): ----- -0.209 ----- -3.362 -2.555 ----- RESID 99 (K): 0.783 -0.089 ----- -3.529 -1.961 0.253 RESID 102 (P): ----- -0.065 ----- -0.394 -2.248 ----- RESID 103 (F): 6.527 ----- ----- -2.560 ----- 0.538 RESID 105 (T): ----- 0.186 ----- -3.210 -2.909 ----- RESID 106 (I): 5.387 0.404 ----- -1.866 -2.588 0.549 RESID 107 (Y): -3.470 -0.075 ----- -1.882 -1.934 0.643 RESID 108 (C): 10.048 -0.316 ----- -2.092 -2.174 0.123 RESID 109 (Y): 4.192 -0.203 ----- -3.162 -4.474 -0.721 RESID 110 (N): 7.192 0.035 ----- -1.422 -1.382 0.555 RESID 111 (C): 2.711 0.174 ----- -2.092 -0.648 1.358 RESID 112 (G): 2.907 ----- ----- -2.171 ----- -0.924 RESID 113 (G): 4.739 ----- ----- -4.364 ----- 0.870 RESID 114 (K): -3.628 -0.063 ----- -3.100 -1.098 -0.023 RESID 115 (G): -0.576 ----- ----- -1.490 ----- 0.877 RESID 116 (H): -3.589 0.286 ----- -4.463 -1.052 -1.544 RESID 117 (F): -0.102 0.189 ----- -2.917 0.876 -0.064 RESID 118 (G): -0.654 ----- ----- -0.986 ----- 0.996 RESID 119 (D): -2.029 -0.081 ----- -3.090 -3.184 -0.379 RESID 120 (D): -1.473 0.100 ----- -4.020 -1.795 -0.282 RESID 121 (C): 6.839 0.149 ----- -2.475 0.897 0.030 DATA CS_STAT_INFO N RMS: 4.964 ppm Count: 89 Average Difference: -1.595 +/- 4.727 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 86 Average Difference: 0.016 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.239 ppm Count: 106 Average Difference: 2.572 +/- 1.978 ppm DATA CS_STAT_INFO CB RMS: 2.630 ppm Count: 95 Average Difference: 1.389 +/- 2.245 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 91 Average Difference: -0.153 +/- 0.722 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.375 2.978 RESID 3 (A): HA 4.195 4.195 4.724 -0.529 RESID 3 (A): CA 49.578 49.578 51.786 -2.208 RESID 3 (A): CB 16.811 16.811 20.918 -4.107 RESID 3 (A): H 8.182 8.182 8.474 -0.292 RESID 4 (A): N 124.707 124.707 126.654 -1.947 RESID 4 (A): HA 4.460 4.460 4.202 0.258 RESID 4 (A): CA 47.760 47.760 53.174 -5.414 RESID 4 (A): CB 15.798 15.798 17.457 -1.659 RESID 4 (A): H 8.151 8.151 8.945 -0.794 RESID 5 (P): HA 4.470 4.470 4.409 0.061 RESID 5 (P): CA 59.320 59.320 62.890 -3.570 RESID 5 (P): CB 29.800 29.800 31.896 -2.096 RESID 6 (K): N 121.400 121.400 118.652 2.748 RESID 6 (K): HA 4.263 4.263 3.950 0.313 RESID 6 (K): CA 52.630 52.630 57.116 -4.486 RESID 6 (K): CB 32.000 32.000 32.641 -0.641 RESID 6 (K): H 8.230 8.230 7.880 0.350 RESID 7 (C): N 128.995 128.995 116.782 12.213 RESID 7 (C): HA 4.114 4.114 4.206 -0.092 RESID 7 (C): CA 57.020 57.020 61.154 -4.134 RESID 7 (C): CB 27.720 27.720 28.083 -0.363 RESID 7 (C): H 8.354 8.354 8.277 0.077 RESID 8 (N): N 127.325 127.325 123.498 3.827 RESID 8 (N): HA 4.705 4.705 4.509 0.196 RESID 8 (N): CA 51.910 51.910 55.777 -3.867 RESID 8 (N): CB 35.930 35.930 39.047 -3.117 RESID 8 (N): H 8.659 8.659 8.815 -0.156 RESID 9 (N): N 122.394 122.394 117.105 5.289 RESID 9 (N): HA 4.800 4.800 4.750 0.050 RESID 9 (N): CA 53.312 53.312 53.262 0.050 RESID 9 (N): CB 37.875 37.875 39.467 -1.592 RESID 9 (N): H 9.861 9.861 8.240 1.621 RESID 10 (C): N 117.508 117.508 119.155 -1.647 RESID 10 (C): HA 4.705 4.705 4.876 -0.171 RESID 10 (C): CA 56.350 56.350 57.906 -1.556 RESID 10 (C): CB 29.540 29.540 30.347 -0.807 RESID 10 (C): H 8.814 8.814 8.170 0.644 RESID 11 (S): N 115.934 115.934 113.504 2.430 RESID 11 (S): HA 4.150 4.150 4.684 -0.534 RESID 11 (S): CA 58.769 58.769 57.490 1.279 RESID 11 (S): CB 59.635 59.635 63.500 -3.865 RESID 11 (S): H 7.821 7.821 8.333 -0.512 RESID 12 (Q): N 120.325 120.325 121.995 -1.670 RESID 12 (Q): HA 4.361 4.361 4.291 0.070 RESID 12 (Q): CA 52.870 52.870 56.450 -3.580 RESID 12 (Q): CB 27.913 27.913 29.747 -1.834 RESID 12 (Q): H 8.311 8.311 8.292 0.019 RESID 13 (R): N 118.657 118.657 119.327 -0.670 RESID 13 (R): HA 4.368 4.368 4.641 -0.273 RESID 13 (R): CA 53.030 53.030 55.728 -2.698 RESID 13 (R): CB 32.300 32.300 31.327 0.973 RESID 13 (R): H 8.430 8.430 8.521 -0.091 RESID 14 (G): N 107.015 107.015 112.732 -5.717 RESID 14 (G): CA 42.730 42.730 44.847 -2.117 RESID 14 (G): H 8.706 8.706 8.709 -0.003 RESID 15 (H): N 113.397 113.397 123.533 -10.136 RESID 15 (H): HA 4.600 4.600 4.589 0.011 RESID 15 (H): CA 52.436 52.436 53.807 -1.371 RESID 15 (H): CB 27.887 27.887 28.176 -0.289 RESID 15 (H): H 6.998 6.998 8.417 -1.419 RESID 16 (L): N 117.239 117.239 119.323 -2.084 RESID 16 (L): HA 4.585 4.585 4.337 0.248 RESID 16 (L): CA 50.529 50.529 54.392 -3.862 RESID 16 (L): CB 42.196 42.196 41.899 0.297 RESID 16 (L): H 8.614 8.614 7.933 0.681 RESID 17 (K): N 122.561 122.561 121.759 0.802 RESID 17 (K): HA 4.780 4.780 3.843 0.937 RESID 17 (K): CA 57.764 57.764 59.513 -1.749 RESID 17 (K): CB 29.801 29.801 31.971 -2.170 RESID 17 (K): H 8.681 8.681 8.473 0.208 RESID 18 (K): N 117.626 117.626 115.768 1.858 RESID 18 (K): HA 4.104 4.104 4.139 -0.035 RESID 18 (K): CA 55.819 55.819 58.431 -2.612 RESID 18 (K): CB 28.755 28.755 32.164 -3.409 RESID 18 (K): H 8.320 8.320 8.204 0.116 RESID 19 (D): N 118.071 118.071 119.183 -1.112 RESID 19 (D): HA 4.850 4.850 4.654 0.196 RESID 19 (D): CA 50.832 50.832 55.893 -5.061 RESID 19 (D): CB 39.900 39.900 41.939 -2.039 RESID 19 (D): H 7.770 7.770 8.324 -0.554 RESID 20 (C): N 123.265 123.265 119.857 3.408 RESID 20 (C): HA 3.702 3.702 3.694 0.008 RESID 20 (C): CA 59.556 59.556 61.259 -1.703 RESID 20 (C): CB 28.496 28.496 25.791 2.704 RESID 20 (C): H 7.275 7.275 7.652 -0.377 RESID 21 (P): CA 58.900 58.900 63.263 -4.363 RESID 21 (P): CB 30.720 30.720 31.750 -1.030 RESID 22 (H): N 121.576 121.576 120.646 0.930 RESID 22 (H): CA 52.484 52.484 56.295 -3.811 RESID 22 (H): CB 27.833 27.833 30.747 -2.914 RESID 22 (H): H 7.882 7.882 8.390 -0.508 RESID 23 (I): N 117.100 117.100 127.193 -10.093 RESID 23 (I): HA 4.170 4.170 4.381 -0.211 RESID 23 (I): CA 57.420 57.420 60.978 -3.558 RESID 23 (I): CB 36.980 36.980 37.382 -0.402 RESID 23 (I): H 8.660 8.660 8.169 0.491 RESID 24 (I): N 126.524 126.524 120.502 6.022 RESID 24 (I): HA 3.950 3.950 4.330 -0.380 RESID 24 (I): CA 56.690 56.690 60.095 -3.405 RESID 24 (I): CB 37.176 37.176 40.992 -3.816 RESID 24 (I): H 8.486 8.486 8.059 0.427 RESID 25 (C): CA 56.014 56.014 59.267 -3.253 RESID 25 (C): CB 27.273 27.273 27.105 0.168 RESID 26 (S): N 127.811 127.811 115.091 12.720 RESID 26 (S): HA 4.050 4.050 4.166 -0.116 RESID 26 (S): CA 58.170 58.170 58.530 -0.360 RESID 26 (S): CB 60.523 60.523 63.321 -2.798 RESID 26 (S): H 9.491 9.491 8.012 1.479 RESID 27 (Y): N 124.378 124.378 119.356 5.022 RESID 27 (Y): HA 4.525 4.525 4.048 0.477 RESID 27 (Y): CA 57.890 57.890 60.411 -2.521 RESID 27 (Y): CB 37.093 37.093 38.223 -1.130 RESID 27 (Y): H 9.389 9.389 8.736 0.653 RESID 28 (C): N 126.900 126.900 118.513 8.387 RESID 28 (C): CA 55.921 55.921 58.148 -2.227 RESID 28 (C): CB 30.198 30.198 29.647 0.551 RESID 28 (C): H 8.490 8.490 7.687 0.803 RESID 29 (G): N 113.271 113.271 113.732 -0.461 RESID 29 (G): CA 43.348 43.348 44.692 -1.344 RESID 29 (G): H 7.792 7.792 8.351 -0.559 RESID 30 (A): N 124.805 124.805 121.026 3.779 RESID 30 (A): HA 4.119 4.119 4.742 -0.623 RESID 30 (A): CA 51.140 51.140 51.346 -0.206 RESID 30 (A): CB 17.720 17.720 21.225 -3.505 RESID 30 (A): H 8.541 8.541 8.264 0.277 RESID 31 (T): N 118.352 118.352 114.565 3.787 RESID 31 (T): CA 58.082 58.082 64.491 -6.409 RESID 31 (T): CB 67.072 67.072 69.018 -1.946 RESID 31 (T): H 8.544 8.544 8.594 -0.050 RESID 32 (D): N 123.222 123.222 118.126 5.096 RESID 32 (D): HA 4.043 4.043 4.684 -0.641 RESID 32 (D): CA 53.149 53.149 54.866 -1.717 RESID 32 (D): CB 36.447 36.447 41.542 -5.095 RESID 32 (D): H 9.768 9.768 8.161 1.607 RESID 33 (D): N 116.889 116.889 119.255 -2.366 RESID 33 (D): CA 53.320 53.320 54.194 -0.874 RESID 33 (D): CB 43.190 43.190 41.825 1.365 RESID 33 (D): H 8.111 8.111 7.647 0.464 RESID 34 (H): N 110.849 110.849 123.554 -12.705 RESID 34 (H): CA 53.190 53.190 55.599 -2.409 RESID 34 (H): CB 37.770 37.770 32.945 4.825 RESID 34 (H): H 6.959 6.959 8.369 -1.410 RESID 35 (Y): N 117.529 117.529 127.005 -9.476 RESID 35 (Y): CA 54.137 54.137 56.851 -2.714 RESID 35 (Y): CB 37.567 37.567 38.984 -1.417 RESID 35 (Y): H 8.813 8.813 8.175 0.637 RESID 36 (S): N 121.984 121.984 121.136 0.848 RESID 36 (S): CA 57.520 57.520 59.602 -2.082 RESID 36 (S): CB 59.800 59.800 62.742 -2.942 RESID 36 (S): H 8.518 8.518 8.533 -0.015 RESID 37 (R): N 119.707 119.707 119.800 -0.093 RESID 37 (R): CA 51.671 51.671 57.268 -5.597 RESID 37 (R): CB 27.093 27.093 29.919 -2.826 RESID 37 (R): H 7.963 7.963 8.440 -0.477 RESID 38 (H): N 125.394 125.394 121.809 3.585 RESID 38 (H): CA 56.276 56.276 57.943 -1.667 RESID 38 (H): H 7.443 7.443 7.765 -0.322 RESID 39 (C): HA 4.450 4.450 4.142 0.308 RESID 39 (C): CA 51.680 51.680 60.138 -8.458 RESID 39 (C): CB 28.240 28.240 26.603 1.637 RESID 40 (P): HA 4.310 4.310 4.644 -0.334 RESID 40 (P): CA 60.440 60.440 61.975 -1.536 RESID 40 (P): CB 30.300 30.300 32.891 -2.591 RESID 41 (K): N 121.400 121.400 120.578 0.822 RESID 41 (K): HA 4.079 4.079 4.219 -0.140 RESID 41 (K): CA 53.680 53.680 57.277 -3.597 RESID 41 (K): CB 29.641 29.641 32.409 -2.768 RESID 41 (K): H 8.650 8.650 8.589 0.061 RESID 42 (A): N 122.096 122.096 118.960 3.136 RESID 42 (A): HA 3.519 3.519 4.035 -0.516 RESID 42 (A): CA 49.591 49.591 52.433 -2.842 RESID 42 (A): CB 16.456 16.456 18.313 -1.857 RESID 42 (A): H 7.201 7.201 7.519 -0.318 RESID 43 (I): N 119.646 119.646 121.374 -1.728 RESID 43 (I): HA 3.731 3.731 3.963 -0.232 RESID 43 (I): CA 57.966 57.966 60.953 -2.987 RESID 43 (I): CB 35.977 35.977 35.485 0.492 RESID 43 (I): H 7.086 7.086 8.126 -1.040 RESID 44 (Q): N 125.541 125.541 119.138 6.403 RESID 44 (Q): HA 4.432 4.432 4.565 -0.133 RESID 44 (Q): CA 51.736 51.736 53.841 -2.105 RESID 44 (Q): CB 28.084 28.084 31.974 -3.890 RESID 44 (Q): H 7.980 7.980 7.919 0.061 RESID 45 (C): N 130.678 130.678 121.789 8.889 RESID 45 (C): HA 4.120 4.120 4.643 -0.523 RESID 45 (C): CA 57.330 57.330 57.880 -0.550 RESID 45 (C): CB 28.000 28.000 30.436 -2.436 RESID 45 (C): H 8.353 8.353 8.534 -0.181 RESID 46 (S): N 124.273 124.273 124.919 -0.646 RESID 46 (S): HA 4.334 4.334 4.268 0.066 RESID 46 (S): CA 56.923 56.923 60.657 -3.734 RESID 46 (S): CB 60.400 60.400 62.590 -2.189 RESID 46 (S): H 8.466 8.466 8.784 -0.318 RESID 47 (K): N 127.929 127.929 121.108 6.821 RESID 47 (K): HA 4.360 4.360 4.176 0.184 RESID 47 (K): CA 56.320 56.320 58.013 -1.693 RESID 47 (K): CB 31.300 31.300 33.119 -1.819 RESID 47 (K): H 9.720 9.720 8.112 1.608 RESID 48 (C): HA 4.590 4.590 4.769 -0.179 RESID 48 (C): CA 51.500 51.500 57.473 -5.973 RESID 48 (C): CB 28.100 28.100 29.642 -1.542 RESID 48 (C): H 8.600 8.600 7.664 0.936 RESID 49 (D): HA 4.710 4.710 4.916 -0.206 RESID 49 (D): CA 54.300 54.300 53.151 1.149 RESID 49 (D): CB 41.200 41.200 43.132 -1.931 RESID 49 (D): H 8.830 8.830 8.358 0.472 RESID 50 (E): N 118.700 118.700 119.754 -1.054 RESID 50 (E): HA 4.295 4.295 4.230 0.065 RESID 50 (E): CA 54.340 54.340 57.504 -3.164 RESID 50 (E): CB 28.500 28.500 29.719 -1.219 RESID 50 (E): H 8.226 8.226 8.674 -0.448 RESID 51 (V): N 118.593 118.593 119.887 -1.294 RESID 51 (V): HA 4.273 4.273 3.604 0.669 RESID 51 (V): CA 59.380 59.380 64.014 -4.634 RESID 51 (V): CB 30.250 30.250 31.284 -1.034 RESID 51 (V): H 8.216 8.216 7.765 0.451 RESID 52 (G): N 110.908 110.908 107.387 3.521 RESID 52 (G): CA 42.690 42.690 46.449 -3.759 RESID 52 (G): H 8.630 8.630 8.657 -0.027 RESID 53 (H): N 113.633 113.633 118.925 -5.292 RESID 53 (H): HA 4.590 4.590 4.504 0.086 RESID 53 (H): CA 52.450 52.450 53.510 -1.060 RESID 53 (H): CB 28.040 28.040 29.231 -1.191 RESID 53 (H): H 6.855 6.855 7.300 -0.445 RESID 54 (Y): N 115.154 115.154 120.178 -5.024 RESID 54 (Y): HA 4.170 4.170 4.371 -0.201 RESID 54 (Y): CA 53.800 53.800 58.447 -4.647 RESID 54 (Y): CB 36.629 36.629 38.860 -2.231 RESID 54 (Y): H 8.054 8.054 8.515 -0.461 RESID 55 (R): N 126.509 126.509 123.216 3.293 RESID 55 (R): HA 3.599 3.599 4.244 -0.645 RESID 55 (R): CA 55.823 55.823 56.519 -0.696 RESID 55 (R): CB 26.221 26.221 30.316 -4.095 RESID 55 (R): H 8.490 8.490 8.591 -0.101 RESID 56 (S): N 116.450 116.450 114.018 2.432 RESID 56 (S): CA 56.523 56.523 58.529 -2.006 RESID 56 (S): CB 62.261 62.261 61.855 0.406 RESID 56 (S): H 8.247 8.247 8.677 -0.430 RESID 57 (Q): N 124.678 124.678 115.279 9.399 RESID 57 (Q): HA 4.174 4.174 4.074 0.100 RESID 57 (Q): CA 53.610 53.610 56.339 -2.729 RESID 57 (Q): CB 27.060 27.060 27.214 -0.154 RESID 57 (Q): H 8.702 8.702 8.045 0.657 RESID 58 (C): N 126.577 126.577 120.581 5.996 RESID 58 (C): HA 4.416 4.416 3.939 0.477 RESID 58 (C): CA 55.001 55.001 59.025 -4.024 RESID 58 (C): CB 31.080 31.080 27.204 3.876 RESID 58 (C): H 7.694 7.694 8.552 -0.858 RESID 62 (W): CA 59.791 59.791 58.901 0.890 RESID 62 (W): CB 27.411 27.411 29.756 -2.345 RESID 63 (K): N 121.641 121.641 126.281 -4.640 RESID 63 (K): CA 52.372 52.372 54.497 -2.125 RESID 63 (K): CB 27.792 27.792 34.739 -6.947 RESID 63 (K): H 8.033 8.033 7.519 0.514 RESID 64 (K): N 111.775 111.775 119.552 -7.777 RESID 64 (K): CA 53.743 53.743 55.045 -1.302 RESID 64 (K): H 8.104 8.104 7.725 0.379 RESID 65 (V): N 122.037 122.037 122.036 0.001 RESID 65 (V): HA 4.040 4.040 3.887 0.153 RESID 65 (V): CA 59.290 59.290 62.718 -3.428 RESID 65 (V): CB 29.411 29.411 32.440 -3.029 RESID 65 (V): H 8.306 8.306 8.196 0.110 RESID 66 (Q): N 121.994 121.994 123.557 -1.563 RESID 66 (Q): CA 53.603 53.603 56.437 -2.834 RESID 66 (Q): CB 30.300 30.300 28.946 1.354 RESID 66 (Q): H 8.360 8.360 8.450 -0.090 RESID 67 (C): N 121.582 121.582 117.868 3.714 RESID 67 (C): HA 4.039 4.039 4.879 -0.840 RESID 67 (C): CA 59.215 59.215 58.034 1.181 RESID 67 (C): CB 30.532 30.532 31.131 -0.599 RESID 67 (C): H 8.032 8.032 7.633 0.399 RESID 68 (T): HA 4.046 4.046 4.410 -0.364 RESID 68 (T): CA 61.228 61.228 62.670 -1.442 RESID 68 (T): CB 65.371 65.371 69.799 -4.428 RESID 69 (L): N 124.335 124.335 122.995 1.340 RESID 69 (L): HA 4.382 4.382 4.185 0.197 RESID 69 (L): CA 54.429 54.429 57.018 -2.589 RESID 69 (L): CB 39.790 39.790 41.764 -1.974 RESID 69 (L): H 9.024 9.024 8.281 0.743 RESID 70 (C): N 118.876 118.876 117.974 0.902 RESID 70 (C): HA 4.336 4.336 4.546 -0.210 RESID 70 (C): CA 53.145 53.145 58.935 -5.790 RESID 70 (C): CB 29.863 29.863 28.619 1.244 RESID 70 (C): H 8.716 8.716 7.992 0.724 RESID 71 (K): N 122.961 122.961 123.513 -0.552 RESID 71 (K): HA 4.167 4.167 4.599 -0.432 RESID 71 (K): CA 53.835 53.835 55.661 -1.826 RESID 71 (K): CB 33.520 33.520 32.709 0.811 RESID 71 (K): H 8.505 8.505 8.677 -0.172 RESID 74 (K): CA 56.238 56.238 56.407 -0.169 RESID 74 (K): CB 31.243 31.243 33.161 -1.918 RESID 75 (H): N 111.915 111.915 120.621 -8.706 RESID 75 (H): HA 4.460 4.460 4.703 -0.243 RESID 75 (H): CA 52.255 52.255 56.043 -3.788 RESID 75 (H): CB 28.700 28.700 32.650 -3.950 RESID 75 (H): H 6.732 6.732 8.524 -1.792 RESID 78 (E): N 118.980 118.980 117.534 1.446 RESID 78 (E): HA 4.010 4.010 4.299 -0.289 RESID 78 (E): CA 56.480 56.480 57.136 -0.656 RESID 78 (E): CB 34.350 34.350 29.302 5.048 RESID 78 (E): H 8.831 8.831 8.463 0.368 RESID 81 (P): HA 4.280 4.280 4.566 -0.286 RESID 81 (P): CA 61.512 61.512 63.531 -2.019 RESID 81 (P): CB 29.514 29.514 32.139 -2.625 RESID 82 (S): N 116.172 116.172 114.021 2.151 RESID 82 (S): HA 4.105 4.105 4.254 -0.149 RESID 82 (S): CA 58.317 58.317 58.583 -0.266 RESID 82 (S): CB 60.104 60.104 63.224 -3.120 RESID 82 (S): H 8.684 8.684 8.203 0.481 RESID 83 (I): N 118.847 118.847 120.918 -2.071 RESID 83 (I): CA 59.168 59.168 60.449 -1.281 RESID 83 (I): CB 38.482 38.482 39.557 -1.075 RESID 83 (I): H 7.424 7.424 8.227 -0.803 RESID 84 (W): N 115.140 115.140 130.963 -15.823 RESID 84 (W): CA 54.593 54.593 57.083 -2.490 RESID 84 (W): CB 25.868 25.868 29.828 -3.960 RESID 84 (W): H 8.131 8.131 8.709 -0.578 RESID 85 (R): N 118.936 118.936 125.020 -6.084 RESID 85 (R): CA 51.218 51.218 55.771 -4.553 RESID 85 (R): CB 29.330 29.330 31.583 -2.253 RESID 85 (R): H 7.884 7.884 8.007 -0.123 RESID 86 (A): HA 3.970 3.970 4.503 -0.533 RESID 86 (A): CA 50.020 50.020 51.154 -1.134 RESID 86 (A): CB 16.400 16.400 20.359 -3.959 RESID 87 (Y): N 117.965 117.965 118.144 -0.179 RESID 87 (Y): HA 4.456 4.456 4.880 -0.424 RESID 87 (Y): CA 54.928 54.928 57.364 -2.436 RESID 87 (Y): CB 40.012 40.012 40.901 -0.889 RESID 87 (Y): H 7.733 7.733 8.224 -0.491 RESID 89 (L): CA 55.641 55.641 53.887 1.754 RESID 89 (L): CB 36.799 36.799 44.534 -7.735 RESID 90 (V): N 118.969 118.969 121.980 -3.011 RESID 90 (V): CA 59.110 59.110 61.933 -2.823 RESID 90 (V): CB 30.127 30.127 33.644 -3.517 RESID 90 (V): H 8.944 8.944 8.297 0.647 RESID 91 (D): N 127.947 127.947 124.862 3.085 RESID 91 (D): CA 49.968 49.968 53.534 -3.566 RESID 91 (D): CB 38.862 38.862 43.792 -4.930 RESID 91 (D): H 8.320 8.320 8.386 -0.066 RESID 92 (D): CA 52.018 52.018 53.409 -1.391 RESID 92 (D): CB 38.447 38.447 42.439 -3.992 RESID 93 (N): N 118.727 118.727 120.430 -1.703 RESID 93 (N): CA 51.153 51.153 52.729 -1.576 RESID 93 (N): CB 36.371 36.371 39.671 -3.300 RESID 93 (N): H 8.396 8.396 8.384 0.012 RESID 94 (E): N 120.824 120.824 121.170 -0.346 RESID 94 (E): CA 54.389 54.389 56.181 -1.792 RESID 94 (E): CB 27.270 27.270 31.630 -4.360 RESID 94 (E): H 8.266 8.266 8.545 -0.279 RESID 95 (K): N 121.079 121.079 120.100 0.979 RESID 95 (K): HA 4.156 4.156 4.687 -0.531 RESID 95 (K): CA 53.841 53.841 55.908 -2.067 RESID 95 (K): CB 30.173 30.173 33.496 -3.323 RESID 95 (K): H 8.055 8.055 8.429 -0.374 RESID 96 (A): N 124.103 124.103 123.844 0.259 RESID 96 (A): HA 4.202 4.202 4.976 -0.774 RESID 96 (A): CA 49.727 49.727 51.291 -1.564 RESID 96 (A): CB 16.752 16.752 20.888 -4.136 RESID 96 (A): H 8.053 8.053 8.726 -0.673 RESID 97 (K): N 121.893 121.893 121.469 0.424 RESID 97 (K): HA 4.885 4.885 4.615 0.270 RESID 97 (K): CA 51.459 51.459 54.846 -3.387 RESID 97 (K): H 8.091 8.091 8.488 -0.397 RESID 98 (P): HA 4.436 4.436 4.659 -0.223 RESID 98 (P): CA 60.025 60.025 62.518 -2.493 RESID 98 (P): CB 29.542 29.542 32.483 -2.941 RESID 99 (K): N 121.497 121.497 119.220 2.277 RESID 99 (K): HA 4.365 4.365 4.304 0.061 RESID 99 (K): CA 52.659 52.659 56.463 -3.804 RESID 99 (K): CB 31.973 31.973 32.594 -0.621 RESID 99 (K): H 8.241 8.241 8.188 0.053 RESID 102 (P): HA 4.267 4.267 4.668 -0.401 RESID 102 (P): CA 61.403 61.403 62.819 -1.417 RESID 102 (P): CB 29.457 29.457 32.352 -2.895 RESID 103 (F): N 118.755 118.755 118.494 0.261 RESID 103 (F): CA 56.059 56.059 57.816 -1.757 RESID 103 (F): H 8.675 8.675 7.869 0.806 RESID 105 (T): HA 4.630 4.630 4.278 0.352 RESID 105 (T): CA 59.356 59.356 61.846 -2.490 RESID 105 (T): CB 67.299 67.299 68.359 -1.060 RESID 106 (I): N 124.035 124.035 122.903 1.132 RESID 106 (I): HA 4.631 4.631 3.654 0.977 RESID 106 (I): CA 57.730 57.730 64.221 -6.491 RESID 106 (I): CB 36.907 36.907 37.924 -1.017 RESID 106 (I): H 7.833 7.833 7.926 -0.092 RESID 107 (Y): N 118.339 118.339 116.153 2.186 RESID 107 (Y): HA 4.540 4.540 4.403 0.137 RESID 107 (Y): CA 55.828 55.828 59.062 -3.234 RESID 107 (Y): CB 37.240 37.240 38.431 -1.190 RESID 107 (Y): H 8.925 8.925 7.817 1.108 RESID 108 (C): N 130.380 130.380 117.968 12.412 RESID 108 (C): HA 4.120 4.120 4.609 -0.489 RESID 108 (C): CA 55.950 55.950 57.519 -1.569 RESID 108 (C): CB 27.900 27.900 26.392 1.508 RESID 108 (C): H 8.335 8.335 8.320 0.015 RESID 109 (Y): N 126.618 126.618 122.391 4.227 RESID 109 (Y): HA 4.400 4.400 4.240 0.160 RESID 109 (Y): CA 56.270 56.270 60.542 -4.272 RESID 109 (Y): CB 34.500 34.500 37.754 -3.254 RESID 109 (Y): H 8.011 8.011 7.644 0.367 RESID 110 (N): N 125.398 125.398 115.911 9.487 RESID 110 (N): HA 4.802 4.802 4.306 0.496 RESID 110 (N): CA 53.569 53.569 54.501 -0.932 RESID 110 (N): CB 37.922 37.922 38.015 -0.093 RESID 110 (N): H 9.284 9.284 7.498 1.786 RESID 111 (C): N 118.921 118.921 115.049 3.872 RESID 111 (C): HA 4.910 4.910 4.718 0.192 RESID 111 (C): CA 55.986 55.986 58.376 -2.390 RESID 111 (C): CB 30.172 30.172 30.095 0.077 RESID 111 (C): H 9.171 9.171 7.770 1.401 RESID 112 (G): N 114.064 114.064 112.898 1.166 RESID 112 (G): CA 43.281 43.281 44.631 -1.350 RESID 112 (G): H 7.840 7.840 8.362 -0.522 RESID 113 (G): N 112.541 112.541 106.261 6.280 RESID 113 (G): CA 41.193 41.193 44.882 -3.689 RESID 113 (G): H 9.023 9.023 8.519 0.504 RESID 114 (K): N 119.130 119.130 119.227 -0.097 RESID 114 (K): HA 4.260 4.260 3.966 0.294 RESID 114 (K): CA 52.750 52.750 57.169 -4.419 RESID 114 (K): CB 31.680 31.680 31.068 0.612 RESID 114 (K): H 8.200 8.200 8.126 0.074 RESID 115 (G): N 108.864 108.864 109.846 -0.982 RESID 115 (G): CA 43.073 43.073 45.012 -1.939 RESID 115 (G): H 8.501 8.501 8.397 0.104 RESID 116 (H): N 113.173 113.173 117.517 -4.344 RESID 116 (H): HA 4.431 4.431 4.450 -0.019 RESID 116 (H): CA 52.400 52.400 53.682 -1.282 RESID 116 (H): CB 27.530 27.530 29.610 -2.079 RESID 116 (H): H 6.665 6.665 7.686 -1.021 RESID 117 (F): N 116.353 116.353 120.457 -4.104 RESID 117 (F): HA 4.680 4.680 4.082 0.598 RESID 117 (F): CA 54.084 54.084 57.920 -3.836 RESID 117 (F): CB 38.264 38.264 36.903 1.361 RESID 117 (F): H 8.529 8.529 8.613 -0.084 RESID 118 (G): N 108.977 108.977 107.815 1.162 RESID 118 (G): CA 45.361 45.361 46.668 -1.307 RESID 118 (G): H 8.870 8.870 8.642 0.228 RESID 119 (D): N 117.997 117.997 120.071 -2.074 RESID 119 (D): HA 4.344 4.344 4.508 -0.164 RESID 119 (D): CA 53.504 53.504 56.522 -3.018 RESID 119 (D): CB 37.810 37.810 41.177 -3.367 RESID 119 (D): H 7.892 7.892 8.096 -0.204 RESID 120 (D): N 116.782 116.782 119.795 -3.013 RESID 120 (D): HA 4.855 4.855 4.526 0.329 RESID 120 (D): CA 50.685 50.685 56.248 -5.563 RESID 120 (D): CB 40.199 40.199 40.987 -0.788 RESID 120 (D): H 7.730 7.730 7.893 -0.163 RESID 121 (C): N 125.836 125.836 117.678 8.158 RESID 121 (C): HA 4.780 4.780 4.301 0.479 RESID 121 (C): CA 56.067 56.067 59.644 -3.577 RESID 121 (C): CB 28.200 28.200 26.439 1.761 RESID 121 (C): H 7.667 7.667 8.147 -0.480 N HA C CA CB H RESID 4 (A): -1.947 0.258 ----- -5.414 -1.659 -0.794 RESID 5 (P): ----- 0.061 ----- -3.570 -2.096 ----- RESID 6 (K): 2.748 0.313 ----- -4.486 -0.641 0.350 RESID 7 (C): 12.213 -0.092 ----- -4.134 -0.363 0.077 RESID 8 (N): 3.827 0.196 ----- -3.867 -3.117 -0.156 RESID 9 (N): 5.289 0.050 ----- 0.050 -1.592 1.621 RESID 10 (C): -1.647 -0.171 ----- -1.556 -0.807 0.644 RESID 11 (S): 2.430 -0.534 ----- 1.279 -3.865 -0.512 RESID 12 (Q): -1.670 0.070 ----- -3.580 -1.834 0.019 RESID 13 (R): -0.670 -0.273 ----- -2.698 0.973 -0.091 RESID 14 (G): -5.717 ----- ----- -2.117 ----- -0.003 RESID 15 (H): -10.136 0.011 ----- -1.371 -0.289 -1.419 RESID 16 (L): -2.084 0.248 ----- -3.862 0.297 0.681 RESID 17 (K): 0.802 0.937 ----- -1.749 -2.170 0.208 RESID 18 (K): 1.858 -0.035 ----- -2.612 -3.409 0.116 RESID 19 (D): -1.112 0.196 ----- -5.061 -2.039 -0.554 RESID 20 (C): 3.408 0.008 ----- -1.703 2.704 -0.377 RESID 21 (P): ----- ----- ----- -4.363 -1.030 ----- RESID 22 (H): 0.930 ----- ----- -3.811 -2.914 -0.508 RESID 23 (I): -10.093 -0.211 ----- -3.558 -0.402 0.491 RESID 24 (I): 6.022 -0.380 ----- -3.405 -3.816 0.427 RESID 25 (C): ----- ----- ----- -3.253 0.168 ----- RESID 26 (S): 12.720 -0.116 ----- -0.360 -2.798 1.479 RESID 27 (Y): 5.022 0.477 ----- -2.521 -1.130 0.653 RESID 28 (C): 8.387 ----- ----- -2.227 0.551 0.803 RESID 29 (G): -0.461 ----- ----- -1.344 ----- -0.559 RESID 30 (A): 3.779 -0.623 ----- -0.206 -3.505 0.277 RESID 31 (T): 3.787 ----- ----- -6.409 -1.946 -0.050 RESID 32 (D): 5.096 -0.641 ----- -1.717 -5.095 1.607 RESID 33 (D): -2.366 ----- ----- -0.874 1.365 0.464 RESID 34 (H): -12.705 ----- ----- -2.409 4.825 -1.410 RESID 35 (Y): -9.476 ----- ----- -2.714 -1.417 0.637 RESID 36 (S): 0.848 ----- ----- -2.082 -2.942 -0.015 RESID 37 (R): -0.093 ----- ----- -5.597 -2.826 -0.477 RESID 38 (H): 3.585 ----- ----- -1.667 ----- -0.322 RESID 39 (C): ----- 0.308 ----- -8.458 1.637 ----- RESID 40 (P): ----- -0.334 ----- -1.536 -2.591 ----- RESID 41 (K): 0.822 -0.140 ----- -3.597 -2.768 0.061 RESID 42 (A): 3.136 -0.516 ----- -2.842 -1.857 -0.318 RESID 43 (I): -1.728 -0.232 ----- -2.987 0.492 -1.040 RESID 44 (Q): 6.403 -0.133 ----- -2.105 -3.890 0.061 RESID 45 (C): 8.889 -0.523 ----- -0.550 -2.436 -0.181 RESID 46 (S): -0.646 0.066 ----- -3.734 -2.189 -0.318 RESID 47 (K): 6.821 0.184 ----- -1.693 -1.819 1.608 RESID 48 (C): ----- -0.179 ----- -5.973 -1.542 0.936 RESID 49 (D): ----- -0.206 ----- 1.149 -1.931 0.472 RESID 50 (E): -1.054 0.065 ----- -3.164 -1.219 -0.448 RESID 51 (V): -1.294 0.669 ----- -4.634 -1.034 0.451 RESID 52 (G): 3.521 ----- ----- -3.759 ----- -0.027 RESID 53 (H): -5.292 0.086 ----- -1.060 -1.191 -0.445 RESID 54 (Y): -5.024 -0.201 ----- -4.647 -2.231 -0.461 RESID 55 (R): 3.293 -0.645 ----- -0.696 -4.095 -0.101 RESID 56 (S): 2.432 ----- ----- -2.006 0.406 -0.430 RESID 57 (Q): 9.399 0.100 ----- -2.729 -0.154 0.657 RESID 58 (C): 5.996 0.477 ----- -4.024 3.876 -0.858 RESID 62 (W): ----- ----- ----- 0.890 -2.345 ----- RESID 63 (K): -4.640 ----- ----- -2.125 -6.947 0.514 RESID 64 (K): -7.777 ----- ----- -1.302 ----- 0.379 RESID 65 (V): 0.001 0.153 ----- -3.428 -3.029 0.110 RESID 66 (Q): -1.563 ----- ----- -2.834 1.354 -0.090 RESID 67 (C): 3.714 -0.840 ----- 1.181 -0.599 0.399 RESID 68 (T): ----- -0.364 ----- -1.442 -4.428 ----- RESID 69 (L): 1.340 0.197 ----- -2.589 -1.974 0.743 RESID 70 (C): 0.902 -0.210 ----- -5.790 1.244 0.724 RESID 71 (K): -0.552 -0.432 ----- -1.826 0.811 -0.172 RESID 74 (K): ----- ----- ----- -0.169 -1.918 ----- RESID 75 (H): -8.706 -0.243 ----- -3.788 -3.950 -1.792 RESID 78 (E): 1.446 -0.289 ----- -0.656 5.048 0.368 RESID 81 (P): ----- -0.286 ----- -2.019 -2.625 ----- RESID 82 (S): 2.151 -0.149 ----- -0.266 -3.120 0.481 RESID 83 (I): -2.071 ----- ----- -1.281 -1.075 -0.803 RESID 84 (W): -15.823 ----- ----- -2.490 -3.960 -0.578 RESID 85 (R): -6.084 ----- ----- -4.553 -2.253 -0.123 RESID 86 (A): ----- -0.533 ----- -1.134 -3.959 ----- RESID 87 (Y): -0.179 -0.424 ----- -2.436 -0.889 -0.491 RESID 89 (L): ----- ----- ----- 1.754 -7.735 ----- RESID 90 (V): -3.011 ----- ----- -2.823 -3.517 0.647 RESID 91 (D): 3.085 ----- ----- -3.566 -4.930 -0.066 RESID 92 (D): ----- ----- ----- -1.391 -3.992 ----- RESID 93 (N): -1.703 ----- ----- -1.576 -3.300 0.012 RESID 94 (E): -0.346 ----- ----- -1.792 -4.360 -0.279 RESID 95 (K): 0.979 -0.531 ----- -2.067 -3.323 -0.374 RESID 96 (A): 0.259 -0.774 ----- -1.564 -4.136 -0.673 RESID 97 (K): 0.424 0.270 ----- -3.387 ----- -0.397 RESID 98 (P): ----- -0.223 ----- -2.493 -2.941 ----- RESID 99 (K): 2.277 0.061 ----- -3.804 -0.621 0.053 RESID 102 (P): ----- -0.401 ----- -1.417 -2.895 ----- RESID 103 (F): 0.261 ----- ----- -1.757 ----- 0.806 RESID 105 (T): ----- 0.352 ----- -2.490 -1.060 ----- RESID 106 (I): 1.132 0.977 ----- -6.491 -1.017 -0.092 RESID 107 (Y): 2.186 0.137 ----- -3.234 -1.190 1.108 RESID 108 (C): 12.412 -0.489 ----- -1.569 1.508 0.015 RESID 109 (Y): 4.227 0.160 ----- -4.272 -3.254 0.367 RESID 110 (N): 9.487 0.496 ----- -0.932 -0.093 1.786 RESID 111 (C): 3.872 0.192 ----- -2.390 0.077 1.401 RESID 112 (G): 1.166 ----- ----- -1.350 ----- -0.522 RESID 113 (G): 6.280 ----- ----- -3.689 ----- 0.504 RESID 114 (K): -0.097 0.294 ----- -4.419 0.612 0.074 RESID 115 (G): -0.982 ----- ----- -1.939 ----- 0.104 RESID 116 (H): -4.344 -0.019 ----- -1.282 -2.079 -1.021 RESID 117 (F): -4.104 0.598 ----- -3.836 1.361 -0.084 RESID 118 (G): 1.162 ----- ----- -1.307 ----- 0.228 RESID 119 (D): -2.074 -0.164 ----- -3.018 -3.367 -0.204 RESID 120 (D): -3.013 0.329 ----- -5.563 -0.788 -0.163 RESID 121 (C): 8.158 0.479 ----- -3.577 1.761 -0.480 DATA CS_STAT_INFO N RMS: 5.233 ppm Count: 89 Average Difference: -0.686 +/- 5.217 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 86 Average Difference: 0.019 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.101 ppm Count: 106 Average Difference: 2.561 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 2.749 ppm Count: 95 Average Difference: 1.635 +/- 2.221 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 91 Average Difference: -0.055 +/- 0.673 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.671 2.682 RESID 3 (A): HA 4.195 4.195 4.482 -0.287 RESID 3 (A): CA 49.578 49.578 51.880 -2.302 RESID 3 (A): CB 16.811 16.811 19.139 -2.328 RESID 3 (A): H 8.182 8.182 7.795 0.387 RESID 4 (A): N 124.707 124.707 128.727 -4.020 RESID 4 (A): HA 4.460 4.460 4.419 0.041 RESID 4 (A): CA 47.760 47.760 52.799 -5.039 RESID 4 (A): CB 15.798 15.798 17.311 -1.513 RESID 4 (A): H 8.151 8.151 8.965 -0.814 RESID 5 (P): HA 4.470 4.470 4.376 0.094 RESID 5 (P): CA 59.320 59.320 63.422 -4.101 RESID 5 (P): CB 29.800 29.800 31.756 -1.956 RESID 6 (K): N 121.400 121.400 118.248 3.152 RESID 6 (K): HA 4.263 4.263 4.002 0.261 RESID 6 (K): CA 52.630 52.630 58.278 -5.647 RESID 6 (K): CB 32.000 32.000 31.735 0.265 RESID 6 (K): H 8.230 8.230 8.685 -0.455 RESID 7 (C): N 128.995 128.995 116.426 12.569 RESID 7 (C): HA 4.114 4.114 4.737 -0.623 RESID 7 (C): CA 57.020 57.020 58.041 -1.022 RESID 7 (C): CB 27.720 27.720 31.040 -3.320 RESID 7 (C): H 8.354 8.354 8.298 0.056 RESID 8 (N): N 127.325 127.325 121.793 5.532 RESID 8 (N): HA 4.705 4.705 4.498 0.207 RESID 8 (N): CA 51.910 51.910 55.483 -3.574 RESID 8 (N): CB 35.930 35.930 38.818 -2.888 RESID 8 (N): H 8.659 8.659 8.953 -0.294 RESID 9 (N): N 122.394 122.394 116.108 6.286 RESID 9 (N): HA 4.800 4.800 4.701 0.099 RESID 9 (N): CA 53.312 53.312 53.219 0.093 RESID 9 (N): CB 37.875 37.875 39.125 -1.250 RESID 9 (N): H 9.861 9.861 8.235 1.626 RESID 10 (C): N 117.508 117.508 118.992 -1.484 RESID 10 (C): HA 4.705 4.705 4.716 -0.011 RESID 10 (C): CA 56.350 56.350 57.805 -1.455 RESID 10 (C): CB 29.540 29.540 29.259 0.281 RESID 10 (C): H 8.814 8.814 8.088 0.726 RESID 11 (S): N 115.934 115.934 115.454 0.480 RESID 11 (S): HA 4.150 4.150 4.535 -0.385 RESID 11 (S): CA 58.769 58.769 57.833 0.936 RESID 11 (S): CB 59.635 59.635 64.317 -4.682 RESID 11 (S): H 7.821 7.821 8.100 -0.279 RESID 12 (Q): N 120.325 120.325 119.814 0.511 RESID 12 (Q): HA 4.361 4.361 4.094 0.267 RESID 12 (Q): CA 52.870 52.870 57.399 -4.529 RESID 12 (Q): CB 27.913 27.913 27.496 0.417 RESID 12 (Q): H 8.311 8.311 8.728 -0.417 RESID 13 (R): N 118.657 118.657 118.905 -0.248 RESID 13 (R): HA 4.368 4.368 4.481 -0.113 RESID 13 (R): CA 53.030 53.030 54.197 -1.167 RESID 13 (R): CB 32.300 32.300 30.820 1.480 RESID 13 (R): H 8.430 8.430 8.075 0.355 RESID 14 (G): N 107.015 107.015 109.940 -2.925 RESID 14 (G): CA 42.730 42.730 45.985 -3.255 RESID 14 (G): H 8.706 8.706 8.946 -0.240 RESID 15 (H): N 113.397 113.397 122.251 -8.854 RESID 15 (H): HA 4.600 4.600 4.652 -0.052 RESID 15 (H): CA 52.436 52.436 53.373 -0.938 RESID 15 (H): CB 27.887 27.887 28.314 -0.427 RESID 15 (H): H 6.998 6.998 8.034 -1.036 RESID 16 (L): N 117.239 117.239 120.849 -3.610 RESID 16 (L): HA 4.585 4.585 4.350 0.235 RESID 16 (L): CA 50.529 50.529 54.339 -3.810 RESID 16 (L): CB 42.196 42.196 41.741 0.455 RESID 16 (L): H 8.614 8.614 7.942 0.672 RESID 17 (K): N 122.561 122.561 121.568 0.993 RESID 17 (K): HA 4.780 4.780 3.912 0.868 RESID 17 (K): CA 57.764 57.764 59.375 -1.611 RESID 17 (K): CB 29.801 29.801 31.816 -2.015 RESID 17 (K): H 8.681 8.681 8.738 -0.057 RESID 18 (K): N 117.626 117.626 114.965 2.661 RESID 18 (K): HA 4.104 4.104 4.185 -0.081 RESID 18 (K): CA 55.819 55.819 58.050 -2.231 RESID 18 (K): CB 28.755 28.755 32.223 -3.468 RESID 18 (K): H 8.320 8.320 8.034 0.286 RESID 19 (D): N 118.071 118.071 120.261 -2.190 RESID 19 (D): HA 4.850 4.850 4.593 0.257 RESID 19 (D): CA 50.832 50.832 57.091 -6.259 RESID 19 (D): CB 39.900 39.900 41.531 -1.631 RESID 19 (D): H 7.770 7.770 8.015 -0.245 RESID 20 (C): N 123.265 123.265 118.620 4.645 RESID 20 (C): HA 3.702 3.702 3.822 -0.120 RESID 20 (C): CA 59.556 59.556 60.804 -1.248 RESID 20 (C): CB 28.496 28.496 27.107 1.389 RESID 20 (C): H 7.275 7.275 8.083 -0.808 RESID 21 (P): CA 58.900 58.900 63.394 -4.494 RESID 21 (P): CB 30.720 30.720 31.453 -0.734 RESID 22 (H): N 121.576 121.576 123.741 -2.165 RESID 22 (H): CA 52.484 52.484 55.311 -2.827 RESID 22 (H): CB 27.833 27.833 31.968 -4.135 RESID 22 (H): H 7.882 7.882 8.483 -0.601 RESID 23 (I): N 117.100 117.100 124.408 -7.308 RESID 23 (I): HA 4.170 4.170 4.046 0.124 RESID 23 (I): CA 57.420 57.420 61.164 -3.744 RESID 23 (I): CB 36.980 36.980 35.860 1.120 RESID 23 (I): H 8.660 8.660 7.548 1.112 RESID 24 (I): N 126.524 126.524 121.999 4.525 RESID 24 (I): HA 3.950 3.950 4.377 -0.427 RESID 24 (I): CA 56.690 56.690 58.918 -2.228 RESID 24 (I): CB 37.176 37.176 40.989 -3.813 RESID 24 (I): H 8.486 8.486 7.695 0.791 RESID 25 (C): CA 56.014 56.014 59.286 -3.272 RESID 25 (C): CB 27.273 27.273 28.111 -0.838 RESID 26 (S): N 127.811 127.811 123.785 4.026 RESID 26 (S): HA 4.050 4.050 4.114 -0.064 RESID 26 (S): CA 58.170 58.170 59.291 -1.121 RESID 26 (S): CB 60.523 60.523 63.342 -2.819 RESID 26 (S): H 9.491 9.491 8.498 0.993 RESID 27 (Y): N 124.378 124.378 120.259 4.119 RESID 27 (Y): HA 4.525 4.525 4.247 0.278 RESID 27 (Y): CA 57.890 57.890 59.046 -1.156 RESID 27 (Y): CB 37.093 37.093 35.650 1.443 RESID 27 (Y): H 9.389 9.389 8.473 0.916 RESID 28 (C): N 126.900 126.900 116.514 10.386 RESID 28 (C): CA 55.921 55.921 58.458 -2.537 RESID 28 (C): CB 30.198 30.198 30.767 -0.569 RESID 28 (C): H 8.490 8.490 7.539 0.951 RESID 29 (G): N 113.271 113.271 105.649 7.622 RESID 29 (G): CA 43.348 43.348 44.825 -1.477 RESID 29 (G): H 7.792 7.792 7.304 0.488 RESID 30 (A): N 124.805 124.805 121.004 3.801 RESID 30 (A): HA 4.119 4.119 4.912 -0.793 RESID 30 (A): CA 51.140 51.140 50.176 0.964 RESID 30 (A): CB 17.720 17.720 20.686 -2.966 RESID 30 (A): H 8.541 8.541 8.330 0.211 RESID 31 (T): N 118.352 118.352 112.835 5.517 RESID 31 (T): CA 58.082 58.082 64.664 -6.582 RESID 31 (T): CB 67.072 67.072 69.097 -2.025 RESID 31 (T): H 8.544 8.544 8.587 -0.043 RESID 32 (D): N 123.222 123.222 118.995 4.227 RESID 32 (D): HA 4.043 4.043 4.755 -0.712 RESID 32 (D): CA 53.149 53.149 54.210 -1.061 RESID 32 (D): CB 36.447 36.447 41.395 -4.948 RESID 32 (D): H 9.768 9.768 8.098 1.670 RESID 33 (D): N 116.889 116.889 119.094 -2.205 RESID 33 (D): CA 53.320 53.320 54.127 -0.807 RESID 33 (D): CB 43.190 43.190 41.267 1.923 RESID 33 (D): H 8.111 8.111 7.653 0.458 RESID 34 (H): N 110.849 110.849 123.197 -12.348 RESID 34 (H): CA 53.190 53.190 56.072 -2.882 RESID 34 (H): CB 37.770 37.770 32.443 5.327 RESID 34 (H): H 6.959 6.959 7.940 -0.981 RESID 35 (Y): N 117.529 117.529 117.230 0.299 RESID 35 (Y): CA 54.137 54.137 59.504 -5.367 RESID 35 (Y): CB 37.567 37.567 35.819 1.748 RESID 35 (Y): H 8.813 8.813 7.114 1.699 RESID 36 (S): N 121.984 121.984 117.816 4.168 RESID 36 (S): CA 57.520 57.520 58.907 -1.387 RESID 36 (S): CB 59.800 59.800 63.539 -3.739 RESID 36 (S): H 8.518 8.518 7.510 1.008 RESID 37 (R): N 119.707 119.707 119.592 0.115 RESID 37 (R): CA 51.671 51.671 57.021 -5.350 RESID 37 (R): CB 27.093 27.093 29.214 -2.121 RESID 37 (R): H 7.963 7.963 8.619 -0.656 RESID 38 (H): N 125.394 125.394 116.580 8.814 RESID 38 (H): CA 56.276 56.276 57.508 -1.232 RESID 38 (H): H 7.443 7.443 8.167 -0.724 RESID 39 (C): HA 4.450 4.450 3.920 0.530 RESID 39 (C): CA 51.680 51.680 62.334 -10.655 RESID 39 (C): CB 28.240 28.240 25.931 2.309 RESID 40 (P): HA 4.310 4.310 4.707 -0.397 RESID 40 (P): CA 60.440 60.440 63.880 -3.440 RESID 40 (P): CB 30.300 30.300 32.212 -1.912 RESID 41 (K): N 121.400 121.400 123.026 -1.626 RESID 41 (K): HA 4.079 4.079 4.478 -0.399 RESID 41 (K): CA 53.680 53.680 55.844 -2.164 RESID 41 (K): CB 29.641 29.641 35.820 -6.179 RESID 41 (K): H 8.650 8.650 8.871 -0.221 RESID 42 (A): N 122.096 122.096 121.508 0.588 RESID 42 (A): HA 3.519 3.519 4.765 -1.246 RESID 42 (A): CA 49.591 49.591 51.803 -2.212 RESID 42 (A): CB 16.456 16.456 20.953 -4.497 RESID 42 (A): H 7.201 7.201 7.725 -0.524 RESID 43 (I): N 119.646 119.646 116.891 2.755 RESID 43 (I): HA 3.731 3.731 3.784 -0.053 RESID 43 (I): CA 57.966 57.966 61.779 -3.813 RESID 43 (I): CB 35.977 35.977 36.661 -0.684 RESID 43 (I): H 7.086 7.086 8.355 -1.269 RESID 44 (Q): N 125.541 125.541 117.976 7.565 RESID 44 (Q): HA 4.432 4.432 4.563 -0.131 RESID 44 (Q): CA 51.736 51.736 53.757 -2.021 RESID 44 (Q): CB 28.084 28.084 32.018 -3.934 RESID 44 (Q): H 7.980 7.980 7.898 0.082 RESID 45 (C): N 130.678 130.678 120.309 10.369 RESID 45 (C): HA 4.120 4.120 4.561 -0.442 RESID 45 (C): CA 57.330 57.330 59.367 -2.037 RESID 45 (C): CB 28.000 28.000 28.974 -0.974 RESID 45 (C): H 8.353 8.353 8.184 0.169 RESID 46 (S): N 124.273 124.273 116.753 7.520 RESID 46 (S): HA 4.334 4.334 4.396 -0.062 RESID 46 (S): CA 56.923 56.923 60.515 -3.592 RESID 46 (S): CB 60.400 60.400 63.169 -2.769 RESID 46 (S): H 8.466 8.466 8.628 -0.162 RESID 47 (K): N 127.929 127.929 119.611 8.318 RESID 47 (K): HA 4.360 4.360 4.495 -0.135 RESID 47 (K): CA 56.320 56.320 56.495 -0.175 RESID 47 (K): CB 31.300 31.300 34.495 -3.195 RESID 47 (K): H 9.720 9.720 8.361 1.359 RESID 48 (C): HA 4.590 4.590 4.856 -0.266 RESID 48 (C): CA 51.500 51.500 56.694 -5.194 RESID 48 (C): CB 28.100 28.100 31.241 -3.141 RESID 48 (C): H 8.600 8.600 7.844 0.756 RESID 49 (D): HA 4.710 4.710 4.535 0.175 RESID 49 (D): CA 54.300 54.300 54.807 -0.507 RESID 49 (D): CB 41.200 41.200 40.922 0.278 RESID 49 (D): H 8.830 8.830 8.332 0.498 RESID 50 (E): N 118.700 118.700 116.693 2.007 RESID 50 (E): HA 4.295 4.295 4.104 0.191 RESID 50 (E): CA 54.340 54.340 57.496 -3.156 RESID 50 (E): CB 28.500 28.500 28.720 -0.220 RESID 50 (E): H 8.226 8.226 8.433 -0.207 RESID 51 (V): N 118.593 118.593 115.473 3.120 RESID 51 (V): HA 4.273 4.273 4.011 0.262 RESID 51 (V): CA 59.380 59.380 63.203 -3.822 RESID 51 (V): CB 30.250 30.250 31.946 -1.696 RESID 51 (V): H 8.216 8.216 7.988 0.228 RESID 52 (G): N 110.908 110.908 108.583 2.325 RESID 52 (G): CA 42.690 42.690 45.250 -2.560 RESID 52 (G): H 8.630 8.630 8.503 0.127 RESID 53 (H): N 113.633 113.633 117.439 -3.806 RESID 53 (H): HA 4.590 4.590 4.677 -0.087 RESID 53 (H): CA 52.450 52.450 53.085 -0.635 RESID 53 (H): CB 28.040 28.040 30.272 -2.232 RESID 53 (H): H 6.855 6.855 7.372 -0.517 RESID 54 (Y): N 115.154 115.154 122.881 -7.727 RESID 54 (Y): HA 4.170 4.170 4.214 -0.044 RESID 54 (Y): CA 53.800 53.800 57.945 -4.145 RESID 54 (Y): CB 36.629 36.629 38.638 -2.009 RESID 54 (Y): H 8.054 8.054 8.519 -0.465 RESID 55 (R): N 126.509 126.509 125.002 1.507 RESID 55 (R): HA 3.599 3.599 3.637 -0.038 RESID 55 (R): CA 55.823 55.823 56.857 -1.034 RESID 55 (R): CB 26.221 26.221 27.737 -1.516 RESID 55 (R): H 8.490 8.490 8.616 -0.126 RESID 56 (S): N 116.450 116.450 111.128 5.322 RESID 56 (S): CA 56.523 56.523 59.903 -3.380 RESID 56 (S): CB 62.261 62.261 61.742 0.519 RESID 56 (S): H 8.247 8.247 8.201 0.046 RESID 57 (Q): N 124.678 124.678 116.207 8.471 RESID 57 (Q): HA 4.174 4.174 4.482 -0.308 RESID 57 (Q): CA 53.610 53.610 55.570 -1.960 RESID 57 (Q): CB 27.060 27.060 31.293 -4.233 RESID 57 (Q): H 8.702 8.702 8.210 0.492 RESID 58 (C): N 126.577 126.577 119.066 7.511 RESID 58 (C): HA 4.416 4.416 4.178 0.238 RESID 58 (C): CA 55.001 55.001 61.605 -6.604 RESID 58 (C): CB 31.080 31.080 25.454 5.626 RESID 58 (C): H 7.694 7.694 8.816 -1.122 RESID 62 (W): CA 59.791 59.791 57.250 2.541 RESID 62 (W): CB 27.411 27.411 29.895 -2.485 RESID 63 (K): N 121.641 121.641 123.649 -2.008 RESID 63 (K): CA 52.372 52.372 55.957 -3.585 RESID 63 (K): CB 27.792 27.792 33.256 -5.464 RESID 63 (K): H 8.033 8.033 8.436 -0.403 RESID 64 (K): N 111.775 111.775 119.230 -7.455 RESID 64 (K): CA 53.743 53.743 57.820 -4.077 RESID 64 (K): H 8.104 8.104 8.251 -0.147 RESID 65 (V): N 122.037 122.037 116.325 5.712 RESID 65 (V): HA 4.040 4.040 4.366 -0.326 RESID 65 (V): CA 59.290 59.290 61.235 -1.945 RESID 65 (V): CB 29.411 29.411 33.800 -4.389 RESID 65 (V): H 8.306 8.306 7.487 0.819 RESID 66 (Q): N 121.994 121.994 126.599 -4.605 RESID 66 (Q): CA 53.603 53.603 57.563 -3.960 RESID 66 (Q): CB 30.300 30.300 28.339 1.961 RESID 66 (Q): H 8.360 8.360 9.161 -0.801 RESID 67 (C): N 121.582 121.582 117.448 4.134 RESID 67 (C): HA 4.039 4.039 4.824 -0.785 RESID 67 (C): CA 59.215 59.215 58.264 0.951 RESID 67 (C): CB 30.532 30.532 28.591 1.940 RESID 67 (C): H 8.032 8.032 7.896 0.136 RESID 68 (T): HA 4.046 4.046 3.982 0.064 RESID 68 (T): CA 61.228 61.228 64.887 -3.659 RESID 68 (T): CB 65.371 65.371 68.506 -3.135 RESID 69 (L): N 124.335 124.335 117.950 6.385 RESID 69 (L): HA 4.382 4.382 4.620 -0.238 RESID 69 (L): CA 54.429 54.429 55.984 -1.555 RESID 69 (L): CB 39.790 39.790 41.959 -2.169 RESID 69 (L): H 9.024 9.024 7.839 1.185 RESID 70 (C): N 118.876 118.876 119.136 -0.260 RESID 70 (C): HA 4.336 4.336 4.510 -0.174 RESID 70 (C): CA 53.145 53.145 58.605 -5.460 RESID 70 (C): CB 29.863 29.863 27.792 2.071 RESID 70 (C): H 8.716 8.716 7.860 0.856 RESID 71 (K): N 122.961 122.961 120.683 2.278 RESID 71 (K): HA 4.167 4.167 4.295 -0.128 RESID 71 (K): CA 53.835 53.835 56.685 -2.850 RESID 71 (K): CB 33.520 33.520 33.041 0.479 RESID 71 (K): H 8.505 8.505 8.139 0.366 RESID 74 (K): CA 56.238 56.238 57.421 -1.183 RESID 74 (K): CB 31.243 31.243 31.600 -0.357 RESID 75 (H): N 111.915 111.915 121.011 -9.096 RESID 75 (H): HA 4.460 4.460 4.741 -0.281 RESID 75 (H): CA 52.255 52.255 55.786 -3.531 RESID 75 (H): CB 28.700 28.700 30.559 -1.859 RESID 75 (H): H 6.732 6.732 8.325 -1.593 RESID 78 (E): N 118.980 118.980 119.591 -0.611 RESID 78 (E): HA 4.010 4.010 3.891 0.119 RESID 78 (E): CA 56.480 56.480 57.552 -1.072 RESID 78 (E): CB 34.350 34.350 27.500 6.850 RESID 78 (E): H 8.831 8.831 8.972 -0.141 RESID 81 (P): HA 4.280 4.280 4.435 -0.155 RESID 81 (P): CA 61.512 61.512 64.249 -2.737 RESID 81 (P): CB 29.514 29.514 32.210 -2.696 RESID 82 (S): N 116.172 116.172 113.567 2.605 RESID 82 (S): HA 4.105 4.105 4.492 -0.387 RESID 82 (S): CA 58.317 58.317 58.166 0.151 RESID 82 (S): CB 60.104 60.104 63.397 -3.293 RESID 82 (S): H 8.684 8.684 8.064 0.620 RESID 83 (I): N 118.847 118.847 123.684 -4.837 RESID 83 (I): CA 59.168 59.168 60.878 -1.710 RESID 83 (I): CB 38.482 38.482 38.902 -0.420 RESID 83 (I): H 7.424 7.424 7.404 0.020 RESID 84 (W): N 115.140 115.140 127.711 -12.571 RESID 84 (W): CA 54.593 54.593 56.090 -1.497 RESID 84 (W): CB 25.868 25.868 29.623 -3.755 RESID 84 (W): H 8.131 8.131 7.592 0.539 RESID 85 (R): N 118.936 118.936 122.572 -3.636 RESID 85 (R): CA 51.218 51.218 56.413 -5.195 RESID 85 (R): CB 29.330 29.330 30.657 -1.327 RESID 85 (R): H 7.884 7.884 8.534 -0.650 RESID 86 (A): HA 3.970 3.970 4.565 -0.595 RESID 86 (A): CA 50.020 50.020 50.965 -0.945 RESID 86 (A): CB 16.400 16.400 20.195 -3.795 RESID 87 (Y): N 117.965 117.965 118.443 -0.478 RESID 87 (Y): HA 4.456 4.456 4.279 0.177 RESID 87 (Y): CA 54.928 54.928 60.369 -5.441 RESID 87 (Y): CB 40.012 40.012 37.495 2.517 RESID 87 (Y): H 7.733 7.733 8.651 -0.918 RESID 89 (L): CA 55.641 55.641 54.381 1.260 RESID 89 (L): CB 36.799 36.799 42.717 -5.918 RESID 90 (V): N 118.969 118.969 121.600 -2.631 RESID 90 (V): CA 59.110 59.110 64.936 -5.826 RESID 90 (V): CB 30.127 30.127 32.021 -1.894 RESID 90 (V): H 8.944 8.944 7.561 1.383 RESID 91 (D): N 127.947 127.947 119.666 8.281 RESID 91 (D): CA 49.968 49.968 55.419 -5.451 RESID 91 (D): CB 38.862 38.862 40.172 -1.310 RESID 91 (D): H 8.320 8.320 8.629 -0.309 RESID 92 (D): CA 52.018 52.018 53.570 -1.552 RESID 92 (D): CB 38.447 38.447 43.840 -5.393 RESID 93 (N): N 118.727 118.727 120.949 -2.222 RESID 93 (N): CA 51.153 51.153 53.434 -2.280 RESID 93 (N): CB 36.371 36.371 39.544 -3.173 RESID 93 (N): H 8.396 8.396 8.538 -0.142 RESID 94 (E): N 120.824 120.824 122.287 -1.463 RESID 94 (E): CA 54.389 54.389 55.737 -1.348 RESID 94 (E): CB 27.270 27.270 31.056 -3.786 RESID 94 (E): H 8.266 8.266 8.521 -0.255 RESID 95 (K): N 121.079 121.079 121.720 -0.641 RESID 95 (K): HA 4.156 4.156 4.332 -0.176 RESID 95 (K): CA 53.841 53.841 56.675 -2.834 RESID 95 (K): CB 30.173 30.173 32.742 -2.569 RESID 95 (K): H 8.055 8.055 8.656 -0.601 RESID 96 (A): N 124.103 124.103 126.668 -2.565 RESID 96 (A): HA 4.202 4.202 4.466 -0.264 RESID 96 (A): CA 49.727 49.727 52.095 -2.368 RESID 96 (A): CB 16.752 16.752 19.399 -2.647 RESID 96 (A): H 8.053 8.053 8.564 -0.511 RESID 97 (K): N 121.893 121.893 121.196 0.697 RESID 97 (K): HA 4.885 4.885 4.750 0.135 RESID 97 (K): CA 51.459 51.459 54.594 -3.135 RESID 97 (K): H 8.091 8.091 8.228 -0.137 RESID 98 (P): HA 4.436 4.436 4.528 -0.092 RESID 98 (P): CA 60.025 60.025 62.996 -2.971 RESID 98 (P): CB 29.542 29.542 32.412 -2.870 RESID 99 (K): N 121.497 121.497 120.124 1.373 RESID 99 (K): HA 4.365 4.365 4.516 -0.151 RESID 99 (K): CA 52.659 52.659 55.282 -2.623 RESID 99 (K): CB 31.973 31.973 33.717 -1.744 RESID 99 (K): H 8.241 8.241 8.085 0.156 RESID 102 (P): HA 4.267 4.267 4.381 -0.114 RESID 102 (P): CA 61.403 61.403 64.510 -3.107 RESID 102 (P): CB 29.457 29.457 32.010 -2.553 RESID 103 (F): N 118.755 118.755 119.751 -0.996 RESID 103 (F): CA 56.059 56.059 57.230 -1.171 RESID 103 (F): H 8.675 8.675 7.751 0.924 RESID 105 (T): HA 4.630 4.630 4.453 0.177 RESID 105 (T): CA 59.356 59.356 60.030 -0.674 RESID 105 (T): CB 67.299 67.299 69.894 -2.595 RESID 106 (I): N 124.035 124.035 122.189 1.846 RESID 106 (I): HA 4.631 4.631 4.381 0.250 RESID 106 (I): CA 57.730 57.730 60.821 -3.091 RESID 106 (I): CB 36.907 36.907 40.026 -3.119 RESID 106 (I): H 7.833 7.833 8.363 -0.530 RESID 107 (Y): N 118.339 118.339 128.523 -10.184 RESID 107 (Y): HA 4.540 4.540 4.581 -0.041 RESID 107 (Y): CA 55.828 55.828 59.948 -4.120 RESID 107 (Y): CB 37.240 37.240 40.374 -3.134 RESID 107 (Y): H 8.925 8.925 9.005 -0.080 RESID 108 (C): N 130.380 130.380 120.509 9.871 RESID 108 (C): HA 4.120 4.120 4.458 -0.338 RESID 108 (C): CA 55.950 55.950 58.417 -2.467 RESID 108 (C): CB 27.900 27.900 27.870 0.030 RESID 108 (C): H 8.335 8.335 8.511 -0.176 RESID 109 (Y): N 126.618 126.618 128.285 -1.667 RESID 109 (Y): HA 4.400 4.400 4.286 0.114 RESID 109 (Y): CA 56.270 56.270 60.484 -4.214 RESID 109 (Y): CB 34.500 34.500 38.707 -4.207 RESID 109 (Y): H 8.011 8.011 8.915 -0.904 RESID 110 (N): N 125.398 125.398 114.537 10.861 RESID 110 (N): HA 4.802 4.802 4.590 0.212 RESID 110 (N): CA 53.569 53.569 54.827 -1.258 RESID 110 (N): CB 37.922 37.922 39.999 -2.077 RESID 110 (N): H 9.284 9.284 8.260 1.024 RESID 111 (C): N 118.921 118.921 113.011 5.910 RESID 111 (C): HA 4.910 4.910 4.769 0.141 RESID 111 (C): CA 55.986 55.986 58.449 -2.463 RESID 111 (C): CB 30.172 30.172 29.783 0.389 RESID 111 (C): H 9.171 9.171 7.604 1.567 RESID 112 (G): N 114.064 114.064 110.317 3.747 RESID 112 (G): CA 43.281 43.281 45.406 -2.125 RESID 112 (G): H 7.840 7.840 8.285 -0.445 RESID 113 (G): N 112.541 112.541 107.755 4.786 RESID 113 (G): CA 41.193 41.193 44.649 -3.456 RESID 113 (G): H 9.023 9.023 7.776 1.247 RESID 114 (K): N 119.130 119.130 117.249 1.881 RESID 114 (K): HA 4.260 4.260 4.646 -0.386 RESID 114 (K): CA 52.750 52.750 55.444 -2.695 RESID 114 (K): CB 31.680 31.680 34.132 -2.452 RESID 114 (K): H 8.200 8.200 8.237 -0.037 RESID 115 (G): N 108.864 108.864 107.849 1.015 RESID 115 (G): CA 43.073 43.073 47.020 -3.947 RESID 115 (G): H 8.501 8.501 9.015 -0.514 RESID 116 (H): N 113.173 113.173 116.092 -2.919 RESID 116 (H): HA 4.431 4.431 4.606 -0.175 RESID 116 (H): CA 52.400 52.400 54.304 -1.904 RESID 116 (H): CB 27.530 27.530 30.212 -2.682 RESID 116 (H): H 6.665 6.665 7.919 -1.254 RESID 117 (F): N 116.353 116.353 120.646 -4.293 RESID 117 (F): HA 4.680 4.680 4.423 0.257 RESID 117 (F): CA 54.084 54.084 56.874 -2.790 RESID 117 (F): CB 38.264 38.264 36.710 1.554 RESID 117 (F): H 8.529 8.529 8.665 -0.136 RESID 118 (G): N 108.977 108.977 108.352 0.625 RESID 118 (G): CA 45.361 45.361 46.624 -1.263 RESID 118 (G): H 8.870 8.870 7.576 1.294 RESID 119 (D): N 117.997 117.997 119.567 -1.570 RESID 119 (D): HA 4.344 4.344 4.447 -0.103 RESID 119 (D): CA 53.504 53.504 56.666 -3.162 RESID 119 (D): CB 37.810 37.810 40.863 -3.053 RESID 119 (D): H 7.892 7.892 8.260 -0.368 RESID 120 (D): N 116.782 116.782 118.169 -1.387 RESID 120 (D): HA 4.855 4.855 4.789 0.066 RESID 120 (D): CA 50.685 50.685 53.842 -3.157 RESID 120 (D): CB 40.199 40.199 42.336 -2.137 RESID 120 (D): H 7.730 7.730 7.957 -0.227 RESID 121 (C): N 125.836 125.836 121.095 4.741 RESID 121 (C): HA 4.780 4.780 4.523 0.257 RESID 121 (C): CA 56.067 56.067 58.571 -2.504 RESID 121 (C): CB 28.200 28.200 29.589 -1.389 RESID 121 (C): H 7.667 7.667 7.815 -0.148 N HA C CA CB H RESID 4 (A): -4.020 0.041 ----- -5.039 -1.513 -0.814 RESID 5 (P): ----- 0.094 ----- -4.101 -1.956 ----- RESID 6 (K): 3.152 0.261 ----- -5.647 0.265 -0.455 RESID 7 (C): 12.569 -0.623 ----- -1.022 -3.320 0.056 RESID 8 (N): 5.532 0.207 ----- -3.574 -2.888 -0.294 RESID 9 (N): 6.286 0.099 ----- 0.093 -1.250 1.626 RESID 10 (C): -1.484 -0.011 ----- -1.455 0.281 0.726 RESID 11 (S): 0.480 -0.385 ----- 0.936 -4.682 -0.279 RESID 12 (Q): 0.511 0.267 ----- -4.529 0.417 -0.417 RESID 13 (R): -0.248 -0.113 ----- -1.167 1.480 0.355 RESID 14 (G): -2.925 ----- ----- -3.255 ----- -0.240 RESID 15 (H): -8.854 -0.052 ----- -0.938 -0.427 -1.036 RESID 16 (L): -3.610 0.235 ----- -3.810 0.455 0.672 RESID 17 (K): 0.993 0.868 ----- -1.611 -2.015 -0.057 RESID 18 (K): 2.661 -0.081 ----- -2.231 -3.468 0.286 RESID 19 (D): -2.190 0.257 ----- -6.259 -1.631 -0.245 RESID 20 (C): 4.645 -0.120 ----- -1.248 1.389 -0.808 RESID 21 (P): ----- ----- ----- -4.494 -0.734 ----- RESID 22 (H): -2.165 ----- ----- -2.827 -4.135 -0.601 RESID 23 (I): -7.308 0.124 ----- -3.744 1.120 1.112 RESID 24 (I): 4.525 -0.427 ----- -2.228 -3.813 0.791 RESID 25 (C): ----- ----- ----- -3.272 -0.838 ----- RESID 26 (S): 4.026 -0.064 ----- -1.121 -2.819 0.993 RESID 27 (Y): 4.119 0.278 ----- -1.156 1.443 0.916 RESID 28 (C): 10.386 ----- ----- -2.537 -0.569 0.951 RESID 29 (G): 7.622 ----- ----- -1.477 ----- 0.488 RESID 30 (A): 3.801 -0.793 ----- 0.964 -2.966 0.211 RESID 31 (T): 5.517 ----- ----- -6.582 -2.025 -0.043 RESID 32 (D): 4.227 -0.712 ----- -1.061 -4.948 1.670 RESID 33 (D): -2.205 ----- ----- -0.807 1.923 0.458 RESID 34 (H): -12.348 ----- ----- -2.882 5.327 -0.981 RESID 35 (Y): 0.299 ----- ----- -5.367 1.748 1.699 RESID 36 (S): 4.168 ----- ----- -1.387 -3.739 1.008 RESID 37 (R): 0.115 ----- ----- -5.350 -2.121 -0.656 RESID 38 (H): 8.814 ----- ----- -1.232 ----- -0.724 RESID 39 (C): ----- 0.530 ----- -10.655 2.309 ----- RESID 40 (P): ----- -0.397 ----- -3.440 -1.912 ----- RESID 41 (K): -1.626 -0.399 ----- -2.164 -6.179 -0.221 RESID 42 (A): 0.588 -1.246 ----- -2.212 -4.497 -0.524 RESID 43 (I): 2.755 -0.053 ----- -3.813 -0.684 -1.269 RESID 44 (Q): 7.565 -0.131 ----- -2.021 -3.934 0.082 RESID 45 (C): 10.369 -0.442 ----- -2.037 -0.974 0.169 RESID 46 (S): 7.520 -0.062 ----- -3.592 -2.769 -0.162 RESID 47 (K): 8.318 -0.135 ----- -0.175 -3.195 1.359 RESID 48 (C): ----- -0.266 ----- -5.194 -3.141 0.756 RESID 49 (D): ----- 0.175 ----- -0.507 0.278 0.498 RESID 50 (E): 2.007 0.191 ----- -3.156 -0.220 -0.207 RESID 51 (V): 3.120 0.262 ----- -3.822 -1.696 0.228 RESID 52 (G): 2.325 ----- ----- -2.560 ----- 0.127 RESID 53 (H): -3.806 -0.087 ----- -0.635 -2.232 -0.517 RESID 54 (Y): -7.727 -0.044 ----- -4.145 -2.009 -0.465 RESID 55 (R): 1.507 -0.038 ----- -1.034 -1.516 -0.126 RESID 56 (S): 5.322 ----- ----- -3.380 0.519 0.046 RESID 57 (Q): 8.471 -0.308 ----- -1.960 -4.233 0.492 RESID 58 (C): 7.511 0.238 ----- -6.604 5.626 -1.122 RESID 62 (W): ----- ----- ----- 2.541 -2.485 ----- RESID 63 (K): -2.008 ----- ----- -3.585 -5.464 -0.403 RESID 64 (K): -7.455 ----- ----- -4.077 ----- -0.147 RESID 65 (V): 5.712 -0.326 ----- -1.945 -4.389 0.819 RESID 66 (Q): -4.605 ----- ----- -3.960 1.961 -0.801 RESID 67 (C): 4.134 -0.785 ----- 0.951 1.940 0.136 RESID 68 (T): ----- 0.064 ----- -3.659 -3.135 ----- RESID 69 (L): 6.385 -0.238 ----- -1.555 -2.169 1.185 RESID 70 (C): -0.260 -0.174 ----- -5.460 2.071 0.856 RESID 71 (K): 2.278 -0.128 ----- -2.850 0.479 0.366 RESID 74 (K): ----- ----- ----- -1.183 -0.357 ----- RESID 75 (H): -9.096 -0.281 ----- -3.531 -1.859 -1.593 RESID 78 (E): -0.611 0.119 ----- -1.072 6.850 -0.141 RESID 81 (P): ----- -0.155 ----- -2.737 -2.696 ----- RESID 82 (S): 2.605 -0.387 ----- 0.151 -3.293 0.620 RESID 83 (I): -4.837 ----- ----- -1.710 -0.420 0.020 RESID 84 (W): -12.571 ----- ----- -1.497 -3.755 0.539 RESID 85 (R): -3.636 ----- ----- -5.195 -1.327 -0.650 RESID 86 (A): ----- -0.595 ----- -0.945 -3.795 ----- RESID 87 (Y): -0.478 0.177 ----- -5.441 2.517 -0.918 RESID 89 (L): ----- ----- ----- 1.260 -5.918 ----- RESID 90 (V): -2.631 ----- ----- -5.826 -1.894 1.383 RESID 91 (D): 8.281 ----- ----- -5.451 -1.310 -0.309 RESID 92 (D): ----- ----- ----- -1.552 -5.393 ----- RESID 93 (N): -2.222 ----- ----- -2.280 -3.173 -0.142 RESID 94 (E): -1.463 ----- ----- -1.348 -3.786 -0.255 RESID 95 (K): -0.641 -0.176 ----- -2.834 -2.569 -0.601 RESID 96 (A): -2.565 -0.264 ----- -2.368 -2.647 -0.511 RESID 97 (K): 0.697 0.135 ----- -3.135 ----- -0.137 RESID 98 (P): ----- -0.092 ----- -2.971 -2.870 ----- RESID 99 (K): 1.373 -0.151 ----- -2.623 -1.744 0.156 RESID 102 (P): ----- -0.114 ----- -3.107 -2.553 ----- RESID 103 (F): -0.996 ----- ----- -1.171 ----- 0.924 RESID 105 (T): ----- 0.177 ----- -0.674 -2.595 ----- RESID 106 (I): 1.846 0.250 ----- -3.091 -3.119 -0.530 RESID 107 (Y): -10.184 -0.041 ----- -4.120 -3.134 -0.080 RESID 108 (C): 9.871 -0.338 ----- -2.467 0.030 -0.176 RESID 109 (Y): -1.667 0.114 ----- -4.214 -4.207 -0.904 RESID 110 (N): 10.861 0.212 ----- -1.258 -2.077 1.024 RESID 111 (C): 5.910 0.141 ----- -2.463 0.389 1.567 RESID 112 (G): 3.747 ----- ----- -2.125 ----- -0.445 RESID 113 (G): 4.786 ----- ----- -3.456 ----- 1.247 RESID 114 (K): 1.881 -0.386 ----- -2.695 -2.452 -0.037 RESID 115 (G): 1.015 ----- ----- -3.947 ----- -0.514 RESID 116 (H): -2.919 -0.175 ----- -1.904 -2.682 -1.254 RESID 117 (F): -4.293 0.257 ----- -2.790 1.554 -0.136 RESID 118 (G): 0.625 ----- ----- -1.263 ----- 1.294 RESID 119 (D): -1.570 -0.103 ----- -3.162 -3.053 -0.368 RESID 120 (D): -1.387 0.066 ----- -3.157 -2.137 -0.227 RESID 121 (C): 4.741 0.257 ----- -2.504 -1.389 -0.148 DATA CS_STAT_INFO N RMS: 5.358 ppm Count: 89 Average Difference: -1.153 +/- 5.262 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 86 Average Difference: 0.056 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.280 ppm Count: 106 Average Difference: 2.663 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 95 Average Difference: 1.546 +/- 2.430 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 91 Average Difference: -0.073 +/- 0.741 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 123.143 2.210 RESID 3 (A): HA 4.195 4.195 4.503 -0.308 RESID 3 (A): CA 49.578 49.578 51.576 -1.998 RESID 3 (A): CB 16.811 16.811 20.028 -3.217 RESID 3 (A): H 8.182 8.182 8.376 -0.194 RESID 4 (A): N 124.707 124.707 128.969 -4.262 RESID 4 (A): HA 4.460 4.460 4.109 0.351 RESID 4 (A): CA 47.760 47.760 53.543 -5.783 RESID 4 (A): CB 15.798 15.798 16.933 -1.135 RESID 4 (A): H 8.151 8.151 8.704 -0.553 RESID 5 (P): HA 4.470 4.470 4.357 0.113 RESID 5 (P): CA 59.320 59.320 63.526 -4.206 RESID 5 (P): CB 29.800 29.800 31.700 -1.900 RESID 6 (K): N 121.400 121.400 118.251 3.149 RESID 6 (K): HA 4.263 4.263 4.012 0.251 RESID 6 (K): CA 52.630 52.630 58.373 -5.743 RESID 6 (K): CB 32.000 32.000 31.837 0.163 RESID 6 (K): H 8.230 8.230 8.759 -0.529 RESID 7 (C): N 128.995 128.995 114.900 14.095 RESID 7 (C): HA 4.114 4.114 4.749 -0.635 RESID 7 (C): CA 57.020 57.020 57.452 -0.432 RESID 7 (C): CB 27.720 27.720 30.991 -3.272 RESID 7 (C): H 8.354 8.354 8.263 0.091 RESID 8 (N): N 127.325 127.325 121.194 6.131 RESID 8 (N): HA 4.705 4.705 4.469 0.236 RESID 8 (N): CA 51.910 51.910 55.706 -3.796 RESID 8 (N): CB 35.930 35.930 38.551 -2.621 RESID 8 (N): H 8.659 8.659 9.019 -0.360 RESID 9 (N): N 122.394 122.394 117.052 5.342 RESID 9 (N): HA 4.800 4.800 4.681 0.118 RESID 9 (N): CA 53.312 53.312 52.969 0.343 RESID 9 (N): CB 37.875 37.875 39.109 -1.234 RESID 9 (N): H 9.861 9.861 8.212 1.649 RESID 10 (C): N 117.508 117.508 119.317 -1.809 RESID 10 (C): HA 4.705 4.705 4.880 -0.175 RESID 10 (C): CA 56.350 56.350 58.222 -1.872 RESID 10 (C): CB 29.540 29.540 30.656 -1.116 RESID 10 (C): H 8.814 8.814 8.078 0.736 RESID 11 (S): N 115.934 115.934 114.952 0.982 RESID 11 (S): HA 4.150 4.150 4.595 -0.445 RESID 11 (S): CA 58.769 58.769 57.866 0.903 RESID 11 (S): CB 59.635 59.635 62.806 -3.171 RESID 11 (S): H 7.821 7.821 8.414 -0.593 RESID 12 (Q): N 120.325 120.325 121.585 -1.260 RESID 12 (Q): HA 4.361 4.361 4.503 -0.142 RESID 12 (Q): CA 52.870 52.870 55.098 -2.228 RESID 12 (Q): CB 27.913 27.913 30.513 -2.600 RESID 12 (Q): H 8.311 8.311 7.859 0.452 RESID 13 (R): N 118.657 118.657 123.371 -4.714 RESID 13 (R): HA 4.368 4.368 4.177 0.191 RESID 13 (R): CA 53.030 53.030 56.987 -3.957 RESID 13 (R): CB 32.300 32.300 30.537 1.763 RESID 13 (R): H 8.430 8.430 8.567 -0.137 RESID 14 (G): N 107.015 107.015 108.757 -1.742 RESID 14 (G): CA 42.730 42.730 45.483 -2.753 RESID 14 (G): H 8.706 8.706 8.922 -0.216 RESID 15 (H): N 113.397 113.397 116.491 -3.094 RESID 15 (H): HA 4.600 4.600 4.800 -0.200 RESID 15 (H): CA 52.436 52.436 53.373 -0.937 RESID 15 (H): CB 27.887 27.887 30.407 -2.520 RESID 15 (H): H 6.998 6.998 7.978 -0.980 RESID 16 (L): N 117.239 117.239 118.535 -1.296 RESID 16 (L): HA 4.585 4.585 4.444 0.141 RESID 16 (L): CA 50.529 50.529 54.605 -4.076 RESID 16 (L): CB 42.196 42.196 43.043 -0.847 RESID 16 (L): H 8.614 8.614 8.140 0.474 RESID 17 (K): N 122.561 122.561 121.571 0.990 RESID 17 (K): HA 4.780 4.780 3.932 0.848 RESID 17 (K): CA 57.764 57.764 59.277 -1.513 RESID 17 (K): CB 29.801 29.801 31.627 -1.826 RESID 17 (K): H 8.681 8.681 8.853 -0.172 RESID 18 (K): N 117.626 117.626 115.204 2.422 RESID 18 (K): HA 4.104 4.104 4.194 -0.090 RESID 18 (K): CA 55.819 55.819 58.108 -2.289 RESID 18 (K): CB 28.755 28.755 32.271 -3.516 RESID 18 (K): H 8.320 8.320 8.185 0.135 RESID 19 (D): N 118.071 118.071 120.424 -2.353 RESID 19 (D): HA 4.850 4.850 4.911 -0.061 RESID 19 (D): CA 50.832 50.832 56.158 -5.326 RESID 19 (D): CB 39.900 39.900 42.164 -2.264 RESID 19 (D): H 7.770 7.770 8.107 -0.337 RESID 20 (C): N 123.265 123.265 121.118 2.147 RESID 20 (C): HA 3.702 3.702 4.059 -0.357 RESID 20 (C): CA 59.556 59.556 63.433 -3.877 RESID 20 (C): CB 28.496 28.496 26.427 2.069 RESID 20 (C): H 7.275 7.275 8.351 -1.076 RESID 21 (P): CA 58.900 58.900 64.870 -5.970 RESID 21 (P): CB 30.720 30.720 31.006 -0.286 RESID 22 (H): N 121.576 121.576 116.953 4.623 RESID 22 (H): CA 52.484 52.484 58.936 -6.452 RESID 22 (H): CB 27.833 27.833 29.138 -1.305 RESID 22 (H): H 7.882 7.882 7.391 0.491 RESID 23 (I): N 117.100 117.100 118.744 -1.644 RESID 23 (I): HA 4.170 4.170 3.974 0.196 RESID 23 (I): CA 57.420 57.420 62.442 -5.022 RESID 23 (I): CB 36.980 36.980 38.763 -1.783 RESID 23 (I): H 8.660 8.660 7.396 1.264 RESID 24 (I): N 126.524 126.524 120.141 6.383 RESID 24 (I): HA 3.950 3.950 4.175 -0.225 RESID 24 (I): CA 56.690 56.690 59.949 -3.259 RESID 24 (I): CB 37.176 37.176 38.561 -1.385 RESID 24 (I): H 8.486 8.486 7.535 0.951 RESID 25 (C): CA 56.014 56.014 57.426 -1.413 RESID 25 (C): CB 27.273 27.273 28.757 -1.484 RESID 26 (S): N 127.811 127.811 121.207 6.604 RESID 26 (S): HA 4.050 4.050 4.138 -0.088 RESID 26 (S): CA 58.170 58.170 58.939 -0.769 RESID 26 (S): CB 60.523 60.523 63.026 -2.503 RESID 26 (S): H 9.491 9.491 8.281 1.210 RESID 27 (Y): N 124.378 124.378 119.827 4.551 RESID 27 (Y): HA 4.525 4.525 4.092 0.433 RESID 27 (Y): CA 57.890 57.890 59.810 -1.920 RESID 27 (Y): CB 37.093 37.093 35.993 1.100 RESID 27 (Y): H 9.389 9.389 8.551 0.838 RESID 28 (C): N 126.900 126.900 120.860 6.040 RESID 28 (C): CA 55.921 55.921 58.614 -2.693 RESID 28 (C): CB 30.198 30.198 26.327 3.871 RESID 28 (C): H 8.490 8.490 7.747 0.743 RESID 29 (G): N 113.271 113.271 107.645 5.626 RESID 29 (G): CA 43.348 43.348 44.682 -1.334 RESID 29 (G): H 7.792 7.792 7.365 0.427 RESID 30 (A): N 124.805 124.805 120.816 3.989 RESID 30 (A): HA 4.119 4.119 4.784 -0.665 RESID 30 (A): CA 51.140 51.140 50.729 0.411 RESID 30 (A): CB 17.720 17.720 21.126 -3.406 RESID 30 (A): H 8.541 8.541 8.355 0.186 RESID 31 (T): N 118.352 118.352 115.280 3.072 RESID 31 (T): CA 58.082 58.082 64.388 -6.306 RESID 31 (T): CB 67.072 67.072 68.816 -1.744 RESID 31 (T): H 8.544 8.544 8.507 0.037 RESID 32 (D): N 123.222 123.222 118.386 4.836 RESID 32 (D): HA 4.043 4.043 4.716 -0.673 RESID 32 (D): CA 53.149 53.149 54.777 -1.628 RESID 32 (D): CB 36.447 36.447 41.330 -4.883 RESID 32 (D): H 9.768 9.768 8.112 1.656 RESID 33 (D): N 116.889 116.889 118.911 -2.022 RESID 33 (D): CA 53.320 53.320 54.937 -1.617 RESID 33 (D): CB 43.190 43.190 43.365 -0.175 RESID 33 (D): H 8.111 8.111 8.043 0.068 RESID 34 (H): N 110.849 110.849 120.685 -9.836 RESID 34 (H): CA 53.190 53.190 57.035 -3.845 RESID 34 (H): CB 37.770 37.770 30.973 6.797 RESID 34 (H): H 6.959 6.959 8.089 -1.130 RESID 35 (Y): N 117.529 117.529 123.630 -6.101 RESID 35 (Y): CA 54.137 54.137 56.764 -2.627 RESID 35 (Y): CB 37.567 37.567 42.036 -4.469 RESID 35 (Y): H 8.813 8.813 7.844 0.969 RESID 36 (S): N 121.984 121.984 118.303 3.681 RESID 36 (S): CA 57.520 57.520 60.337 -2.817 RESID 36 (S): CB 59.800 59.800 63.250 -3.450 RESID 36 (S): H 8.518 8.518 7.842 0.676 RESID 37 (R): N 119.707 119.707 119.131 0.576 RESID 37 (R): CA 51.671 51.671 57.340 -5.669 RESID 37 (R): CB 27.093 27.093 30.375 -3.282 RESID 37 (R): H 7.963 7.963 7.954 0.009 RESID 38 (H): N 125.394 125.394 119.424 5.970 RESID 38 (H): CA 56.276 56.276 56.042 0.234 RESID 38 (H): H 7.443 7.443 7.539 -0.096 RESID 39 (C): HA 4.450 4.450 4.083 0.367 RESID 39 (C): CA 51.680 51.680 63.437 -11.757 RESID 39 (C): CB 28.240 28.240 26.726 1.514 RESID 40 (P): HA 4.310 4.310 4.336 -0.026 RESID 40 (P): CA 60.440 60.440 64.405 -3.965 RESID 40 (P): CB 30.300 30.300 32.008 -1.708 RESID 41 (K): N 121.400 121.400 120.481 0.919 RESID 41 (K): HA 4.079 4.079 4.296 -0.217 RESID 41 (K): CA 53.680 53.680 56.201 -2.521 RESID 41 (K): CB 29.641 29.641 32.218 -2.577 RESID 41 (K): H 8.650 8.650 7.841 0.809 RESID 42 (A): N 122.096 122.096 125.072 -2.976 RESID 42 (A): HA 3.519 3.519 4.976 -1.457 RESID 42 (A): CA 49.591 49.591 51.083 -1.492 RESID 42 (A): CB 16.456 16.456 21.609 -5.153 RESID 42 (A): H 7.201 7.201 8.179 -0.978 RESID 43 (I): N 119.646 119.646 121.900 -2.254 RESID 43 (I): HA 3.731 3.731 4.129 -0.398 RESID 43 (I): CA 57.966 57.966 61.504 -3.538 RESID 43 (I): CB 35.977 35.977 35.886 0.091 RESID 43 (I): H 7.086 7.086 8.032 -0.946 RESID 44 (Q): N 125.541 125.541 126.180 -0.639 RESID 44 (Q): HA 4.432 4.432 4.851 -0.419 RESID 44 (Q): CA 51.736 51.736 53.942 -2.206 RESID 44 (Q): CB 28.084 28.084 32.006 -3.922 RESID 44 (Q): H 7.980 7.980 8.170 -0.190 RESID 45 (C): N 130.678 130.678 119.323 11.355 RESID 45 (C): HA 4.120 4.120 4.366 -0.246 RESID 45 (C): CA 57.330 57.330 60.518 -3.188 RESID 45 (C): CB 28.000 28.000 27.967 0.033 RESID 45 (C): H 8.353 8.353 8.905 -0.552 RESID 46 (S): N 124.273 124.273 114.399 9.874 RESID 46 (S): HA 4.334 4.334 4.041 0.293 RESID 46 (S): CA 56.923 56.923 60.447 -3.524 RESID 46 (S): CB 60.400 60.400 62.085 -1.685 RESID 46 (S): H 8.466 8.466 8.870 -0.404 RESID 47 (K): N 127.929 127.929 119.138 8.791 RESID 47 (K): HA 4.360 4.360 4.498 -0.138 RESID 47 (K): CA 56.320 56.320 56.724 -0.404 RESID 47 (K): CB 31.300 31.300 35.154 -3.854 RESID 47 (K): H 9.720 9.720 7.845 1.875 RESID 48 (C): HA 4.590 4.590 4.754 -0.164 RESID 48 (C): CA 51.500 51.500 58.022 -6.522 RESID 48 (C): CB 28.100 28.100 27.973 0.127 RESID 48 (C): H 8.600 8.600 8.081 0.519 RESID 49 (D): HA 4.710 4.710 4.281 0.429 RESID 49 (D): CA 54.300 54.300 56.268 -1.968 RESID 49 (D): CB 41.200 41.200 40.523 0.677 RESID 49 (D): H 8.830 8.830 8.202 0.628 RESID 50 (E): N 118.700 118.700 120.645 -1.945 RESID 50 (E): HA 4.295 4.295 4.236 0.059 RESID 50 (E): CA 54.340 54.340 57.576 -3.236 RESID 50 (E): CB 28.500 28.500 30.032 -1.532 RESID 50 (E): H 8.226 8.226 8.573 -0.347 RESID 51 (V): N 118.593 118.593 120.906 -2.313 RESID 51 (V): HA 4.273 4.273 3.880 0.393 RESID 51 (V): CA 59.380 59.380 64.571 -5.191 RESID 51 (V): CB 30.250 30.250 31.649 -1.399 RESID 51 (V): H 8.216 8.216 8.347 -0.131 RESID 52 (G): N 110.908 110.908 106.825 4.083 RESID 52 (G): CA 42.690 42.690 45.675 -2.985 RESID 52 (G): H 8.630 8.630 8.458 0.172 RESID 53 (H): N 113.633 113.633 117.842 -4.209 RESID 53 (H): HA 4.590 4.590 4.270 0.320 RESID 53 (H): CA 52.450 52.450 56.739 -4.289 RESID 53 (H): CB 28.040 28.040 29.787 -1.747 RESID 53 (H): H 6.855 6.855 7.118 -0.263 RESID 54 (Y): N 115.154 115.154 118.452 -3.298 RESID 54 (Y): HA 4.170 4.170 4.664 -0.494 RESID 54 (Y): CA 53.800 53.800 55.987 -2.187 RESID 54 (Y): CB 36.629 36.629 40.660 -4.032 RESID 54 (Y): H 8.054 8.054 7.482 0.572 RESID 55 (R): N 126.509 126.509 124.401 2.108 RESID 55 (R): HA 3.599 3.599 4.096 -0.497 RESID 55 (R): CA 55.823 55.823 56.996 -1.173 RESID 55 (R): CB 26.221 26.221 30.527 -4.306 RESID 55 (R): H 8.490 8.490 8.654 -0.164 RESID 56 (S): N 116.450 116.450 116.068 0.382 RESID 56 (S): CA 56.523 56.523 59.513 -2.990 RESID 56 (S): CB 62.261 62.261 61.703 0.558 RESID 56 (S): H 8.247 8.247 8.757 -0.510 RESID 57 (Q): N 124.678 124.678 113.314 11.364 RESID 57 (Q): HA 4.174 4.174 4.005 0.169 RESID 57 (Q): CA 53.610 53.610 56.567 -2.957 RESID 57 (Q): CB 27.060 27.060 26.735 0.325 RESID 57 (Q): H 8.702 8.702 8.278 0.424 RESID 58 (C): N 126.577 126.577 114.959 11.618 RESID 58 (C): HA 4.416 4.416 4.227 0.189 RESID 58 (C): CA 55.001 55.001 60.220 -5.219 RESID 58 (C): CB 31.080 31.080 27.468 3.612 RESID 58 (C): H 7.694 7.694 8.003 -0.309 RESID 62 (W): CA 59.791 59.791 57.017 2.774 RESID 62 (W): CB 27.411 27.411 30.523 -3.112 RESID 63 (K): N 121.641 121.641 121.600 0.041 RESID 63 (K): CA 52.372 52.372 55.275 -2.903 RESID 63 (K): CB 27.792 27.792 33.614 -5.822 RESID 63 (K): H 8.033 8.033 7.181 0.852 RESID 64 (K): N 111.775 111.775 121.425 -9.650 RESID 64 (K): CA 53.743 53.743 57.514 -3.771 RESID 64 (K): H 8.104 8.104 8.343 -0.239 RESID 65 (V): N 122.037 122.037 118.373 3.664 RESID 65 (V): HA 4.040 4.040 4.064 -0.024 RESID 65 (V): CA 59.290 59.290 61.099 -1.809 RESID 65 (V): CB 29.411 29.411 33.386 -3.975 RESID 65 (V): H 8.306 8.306 7.547 0.759 RESID 66 (Q): N 121.994 121.994 124.029 -2.035 RESID 66 (Q): CA 53.603 53.603 56.012 -2.409 RESID 66 (Q): CB 30.300 30.300 27.766 2.534 RESID 66 (Q): H 8.360 8.360 8.400 -0.041 RESID 67 (C): N 121.582 121.582 116.539 5.043 RESID 67 (C): HA 4.039 4.039 4.755 -0.716 RESID 67 (C): CA 59.215 59.215 57.256 1.959 RESID 67 (C): CB 30.532 30.532 29.931 0.601 RESID 67 (C): H 8.032 8.032 7.136 0.896 RESID 68 (T): HA 4.046 4.046 4.265 -0.219 RESID 68 (T): CA 61.228 61.228 63.325 -2.097 RESID 68 (T): CB 65.371 65.371 69.329 -3.958 RESID 69 (L): N 124.335 124.335 113.832 10.503 RESID 69 (L): HA 4.382 4.382 4.028 0.354 RESID 69 (L): CA 54.429 54.429 56.344 -1.915 RESID 69 (L): CB 39.790 39.790 39.907 -0.117 RESID 69 (L): H 9.024 9.024 8.344 0.680 RESID 70 (C): N 118.876 118.876 119.265 -0.389 RESID 70 (C): HA 4.336 4.336 4.515 -0.179 RESID 70 (C): CA 53.145 53.145 57.785 -4.640 RESID 70 (C): CB 29.863 29.863 30.639 -0.776 RESID 70 (C): H 8.716 8.716 7.704 1.012 RESID 71 (K): N 122.961 122.961 119.353 3.608 RESID 71 (K): HA 4.167 4.167 4.048 0.119 RESID 71 (K): CA 53.835 53.835 57.857 -4.022 RESID 71 (K): CB 33.520 33.520 30.428 3.092 RESID 71 (K): H 8.505 8.505 9.068 -0.563 RESID 74 (K): CA 56.238 56.238 56.815 -0.577 RESID 74 (K): CB 31.243 31.243 32.840 -1.597 RESID 75 (H): N 111.915 111.915 122.438 -10.523 RESID 75 (H): HA 4.460 4.460 4.547 -0.087 RESID 75 (H): CA 52.255 52.255 55.889 -3.634 RESID 75 (H): CB 28.700 28.700 30.273 -1.573 RESID 75 (H): H 6.732 6.732 8.629 -1.897 RESID 78 (E): N 118.980 118.980 114.591 4.389 RESID 78 (E): HA 4.010 4.010 4.246 -0.236 RESID 78 (E): CA 56.480 56.480 57.763 -1.283 RESID 78 (E): CB 34.350 34.350 29.177 5.173 RESID 78 (E): H 8.831 8.831 8.513 0.318 RESID 81 (P): HA 4.280 4.280 4.381 -0.101 RESID 81 (P): CA 61.512 61.512 64.399 -2.887 RESID 81 (P): CB 29.514 29.514 31.954 -2.440 RESID 82 (S): N 116.172 116.172 111.139 5.033 RESID 82 (S): HA 4.105 4.105 4.536 -0.431 RESID 82 (S): CA 58.317 58.317 57.500 0.817 RESID 82 (S): CB 60.104 60.104 65.638 -5.534 RESID 82 (S): H 8.684 8.684 7.697 0.987 RESID 83 (I): N 118.847 118.847 122.322 -3.475 RESID 83 (I): CA 59.168 59.168 61.297 -2.129 RESID 83 (I): CB 38.482 38.482 40.366 -1.884 RESID 83 (I): H 7.424 7.424 8.059 -0.635 RESID 84 (W): N 115.140 115.140 123.436 -8.296 RESID 84 (W): CA 54.593 54.593 57.317 -2.724 RESID 84 (W): CB 25.868 25.868 27.313 -1.445 RESID 84 (W): H 8.131 8.131 8.256 -0.125 RESID 85 (R): N 118.936 118.936 119.981 -1.045 RESID 85 (R): CA 51.218 51.218 55.977 -4.759 RESID 85 (R): CB 29.330 29.330 31.021 -1.691 RESID 85 (R): H 7.884 7.884 7.844 0.040 RESID 86 (A): HA 3.970 3.970 4.403 -0.433 RESID 86 (A): CA 50.020 50.020 51.540 -1.520 RESID 86 (A): CB 16.400 16.400 19.827 -3.427 RESID 87 (Y): N 117.965 117.965 121.176 -3.211 RESID 87 (Y): HA 4.456 4.456 4.651 -0.195 RESID 87 (Y): CA 54.928 54.928 56.950 -2.022 RESID 87 (Y): CB 40.012 40.012 38.070 1.942 RESID 87 (Y): H 7.733 7.733 8.608 -0.875 RESID 89 (L): CA 55.641 55.641 54.020 1.621 RESID 89 (L): CB 36.799 36.799 43.656 -6.857 RESID 90 (V): N 118.969 118.969 122.789 -3.820 RESID 90 (V): CA 59.110 59.110 61.457 -2.347 RESID 90 (V): CB 30.127 30.127 32.735 -2.608 RESID 90 (V): H 8.944 8.944 8.439 0.505 RESID 91 (D): N 127.947 127.947 123.221 4.726 RESID 91 (D): CA 49.968 49.968 53.804 -3.836 RESID 91 (D): CB 38.862 38.862 41.346 -2.484 RESID 91 (D): H 8.320 8.320 8.352 -0.032 RESID 92 (D): CA 52.018 52.018 53.008 -0.990 RESID 92 (D): CB 38.447 38.447 42.496 -4.049 RESID 93 (N): N 118.727 118.727 117.484 1.243 RESID 93 (N): CA 51.153 51.153 52.731 -1.578 RESID 93 (N): CB 36.371 36.371 39.094 -2.724 RESID 93 (N): H 8.396 8.396 8.438 -0.042 RESID 94 (E): N 120.824 120.824 120.941 -0.117 RESID 94 (E): CA 54.389 54.389 56.919 -2.530 RESID 94 (E): CB 27.270 27.270 30.096 -2.826 RESID 94 (E): H 8.266 8.266 7.984 0.282 RESID 95 (K): N 121.079 121.079 127.872 -6.793 RESID 95 (K): HA 4.156 4.156 4.221 -0.065 RESID 95 (K): CA 53.841 53.841 57.205 -3.364 RESID 95 (K): CB 30.173 30.173 32.510 -2.337 RESID 95 (K): H 8.055 8.055 8.733 -0.678 RESID 96 (A): N 124.103 124.103 120.599 3.504 RESID 96 (A): HA 4.202 4.202 3.990 0.212 RESID 96 (A): CA 49.727 49.727 53.145 -3.418 RESID 96 (A): CB 16.752 16.752 17.559 -0.807 RESID 96 (A): H 8.053 8.053 8.137 -0.084 RESID 97 (K): N 121.893 121.893 118.075 3.818 RESID 97 (K): HA 4.885 4.885 4.093 0.792 RESID 97 (K): CA 51.459 51.459 56.243 -4.785 RESID 97 (K): H 8.091 8.091 7.920 0.171 RESID 98 (P): HA 4.436 4.436 4.260 0.176 RESID 98 (P): CA 60.025 60.025 63.003 -2.978 RESID 98 (P): CB 29.542 29.542 32.729 -3.187 RESID 99 (K): N 121.497 121.497 120.440 1.057 RESID 99 (K): HA 4.365 4.365 4.615 -0.250 RESID 99 (K): CA 52.659 52.659 55.398 -2.739 RESID 99 (K): CB 31.973 31.973 35.466 -3.493 RESID 99 (K): H 8.241 8.241 8.453 -0.212 RESID 102 (P): HA 4.267 4.267 4.390 -0.123 RESID 102 (P): CA 61.403 61.403 62.691 -1.288 RESID 102 (P): CB 29.457 29.457 32.253 -2.796 RESID 103 (F): N 118.755 118.755 120.706 -1.951 RESID 103 (F): CA 56.059 56.059 58.016 -1.957 RESID 103 (F): H 8.675 8.675 8.320 0.355 RESID 105 (T): HA 4.630 4.630 4.271 0.359 RESID 105 (T): CA 59.356 59.356 61.944 -2.588 RESID 105 (T): CB 67.299 67.299 69.343 -2.044 RESID 106 (I): N 124.035 124.035 120.081 3.954 RESID 106 (I): HA 4.631 4.631 4.621 0.010 RESID 106 (I): CA 57.730 57.730 60.752 -3.022 RESID 106 (I): CB 36.907 36.907 40.026 -3.119 RESID 106 (I): H 7.833 7.833 7.424 0.409 RESID 107 (Y): N 118.339 118.339 120.654 -2.315 RESID 107 (Y): HA 4.540 4.540 5.167 -0.627 RESID 107 (Y): CA 55.828 55.828 55.700 0.128 RESID 107 (Y): CB 37.240 37.240 39.672 -2.432 RESID 107 (Y): H 8.925 8.925 8.293 0.632 RESID 108 (C): N 130.380 130.380 122.276 8.104 RESID 108 (C): HA 4.120 4.120 4.555 -0.435 RESID 108 (C): CA 55.950 55.950 57.025 -1.075 RESID 108 (C): CB 27.900 27.900 30.683 -2.783 RESID 108 (C): H 8.335 8.335 8.196 0.139 RESID 109 (Y): N 126.618 126.618 122.586 4.032 RESID 109 (Y): HA 4.400 4.400 4.578 -0.178 RESID 109 (Y): CA 56.270 56.270 59.206 -2.936 RESID 109 (Y): CB 34.500 34.500 40.656 -6.156 RESID 109 (Y): H 8.011 8.011 8.548 -0.537 RESID 110 (N): N 125.398 125.398 118.135 7.263 RESID 110 (N): HA 4.802 4.802 4.615 0.187 RESID 110 (N): CA 53.569 53.569 54.541 -0.972 RESID 110 (N): CB 37.922 37.922 39.132 -1.210 RESID 110 (N): H 9.284 9.284 8.578 0.706 RESID 111 (C): N 118.921 118.921 116.423 2.498 RESID 111 (C): HA 4.910 4.910 4.937 -0.027 RESID 111 (C): CA 55.986 55.986 57.122 -1.136 RESID 111 (C): CB 30.172 30.172 30.062 0.110 RESID 111 (C): H 9.171 9.171 7.409 1.762 RESID 112 (G): N 114.064 114.064 112.420 1.644 RESID 112 (G): CA 43.281 43.281 45.376 -2.095 RESID 112 (G): H 7.840 7.840 8.372 -0.532 RESID 113 (G): N 112.541 112.541 108.815 3.726 RESID 113 (G): CA 41.193 41.193 45.384 -4.191 RESID 113 (G): H 9.023 9.023 8.401 0.622 RESID 114 (K): N 119.130 119.130 116.644 2.486 RESID 114 (K): HA 4.260 4.260 4.067 0.193 RESID 114 (K): CA 52.750 52.750 57.386 -4.636 RESID 114 (K): CB 31.680 31.680 30.134 1.546 RESID 114 (K): H 8.200 8.200 7.884 0.316 RESID 115 (G): N 108.864 108.864 106.103 2.761 RESID 115 (G): CA 43.073 43.073 44.939 -1.866 RESID 115 (G): H 8.501 8.501 8.928 -0.427 RESID 116 (H): N 113.173 113.173 116.231 -3.058 RESID 116 (H): HA 4.431 4.431 4.858 -0.427 RESID 116 (H): CA 52.400 52.400 54.941 -2.541 RESID 116 (H): CB 27.530 27.530 32.064 -4.534 RESID 116 (H): H 6.665 6.665 7.277 -0.612 RESID 117 (F): N 116.353 116.353 120.245 -3.892 RESID 117 (F): HA 4.680 4.680 4.165 0.515 RESID 117 (F): CA 54.084 54.084 58.368 -4.284 RESID 117 (F): CB 38.264 38.264 38.586 -0.322 RESID 117 (F): H 8.529 8.529 9.224 -0.695 RESID 118 (G): N 108.977 108.977 108.599 0.378 RESID 118 (G): CA 45.361 45.361 46.360 -0.999 RESID 118 (G): H 8.870 8.870 8.497 0.373 RESID 119 (D): N 117.997 117.997 119.015 -1.018 RESID 119 (D): HA 4.344 4.344 4.359 -0.015 RESID 119 (D): CA 53.504 53.504 55.981 -2.477 RESID 119 (D): CB 37.810 37.810 40.728 -2.918 RESID 119 (D): H 7.892 7.892 8.063 -0.171 RESID 120 (D): N 116.782 116.782 116.424 0.358 RESID 120 (D): HA 4.855 4.855 4.613 0.242 RESID 120 (D): CA 50.685 50.685 53.785 -3.100 RESID 120 (D): CB 40.199 40.199 42.552 -2.353 RESID 120 (D): H 7.730 7.730 7.339 0.391 RESID 121 (C): N 125.836 125.836 123.466 2.370 RESID 121 (C): HA 4.780 4.780 4.418 0.362 RESID 121 (C): CA 56.067 56.067 60.563 -4.496 RESID 121 (C): CB 28.200 28.200 27.991 0.209 RESID 121 (C): H 7.667 7.667 7.742 -0.075 N HA C CA CB H RESID 4 (A): -4.262 0.351 ----- -5.783 -1.135 -0.553 RESID 5 (P): ----- 0.113 ----- -4.206 -1.900 ----- RESID 6 (K): 3.149 0.251 ----- -5.743 0.163 -0.529 RESID 7 (C): 14.095 -0.635 ----- -0.432 -3.272 0.091 RESID 8 (N): 6.131 0.236 ----- -3.796 -2.621 -0.360 RESID 9 (N): 5.342 0.118 ----- 0.343 -1.234 1.649 RESID 10 (C): -1.809 -0.175 ----- -1.872 -1.116 0.736 RESID 11 (S): 0.982 -0.445 ----- 0.903 -3.171 -0.593 RESID 12 (Q): -1.260 -0.142 ----- -2.228 -2.600 0.452 RESID 13 (R): -4.714 0.191 ----- -3.957 1.763 -0.137 RESID 14 (G): -1.742 ----- ----- -2.753 ----- -0.216 RESID 15 (H): -3.094 -0.200 ----- -0.937 -2.520 -0.980 RESID 16 (L): -1.296 0.141 ----- -4.076 -0.847 0.474 RESID 17 (K): 0.990 0.848 ----- -1.513 -1.826 -0.172 RESID 18 (K): 2.422 -0.090 ----- -2.289 -3.516 0.135 RESID 19 (D): -2.353 -0.061 ----- -5.326 -2.264 -0.337 RESID 20 (C): 2.147 -0.357 ----- -3.877 2.069 -1.076 RESID 21 (P): ----- ----- ----- -5.970 -0.286 ----- RESID 22 (H): 4.623 ----- ----- -6.452 -1.305 0.491 RESID 23 (I): -1.644 0.196 ----- -5.022 -1.783 1.264 RESID 24 (I): 6.383 -0.225 ----- -3.259 -1.385 0.951 RESID 25 (C): ----- ----- ----- -1.413 -1.484 ----- RESID 26 (S): 6.604 -0.088 ----- -0.769 -2.503 1.210 RESID 27 (Y): 4.551 0.433 ----- -1.920 1.100 0.838 RESID 28 (C): 6.040 ----- ----- -2.693 3.871 0.743 RESID 29 (G): 5.626 ----- ----- -1.334 ----- 0.427 RESID 30 (A): 3.989 -0.665 ----- 0.411 -3.406 0.186 RESID 31 (T): 3.072 ----- ----- -6.306 -1.744 0.037 RESID 32 (D): 4.836 -0.673 ----- -1.628 -4.883 1.656 RESID 33 (D): -2.022 ----- ----- -1.617 -0.175 0.068 RESID 34 (H): -9.836 ----- ----- -3.845 6.797 -1.130 RESID 35 (Y): -6.101 ----- ----- -2.627 -4.469 0.969 RESID 36 (S): 3.681 ----- ----- -2.817 -3.450 0.676 RESID 37 (R): 0.576 ----- ----- -5.669 -3.282 0.009 RESID 38 (H): 5.970 ----- ----- 0.234 ----- -0.096 RESID 39 (C): ----- 0.367 ----- -11.757 1.514 ----- RESID 40 (P): ----- -0.026 ----- -3.965 -1.708 ----- RESID 41 (K): 0.919 -0.217 ----- -2.521 -2.577 0.809 RESID 42 (A): -2.976 -1.457 ----- -1.492 -5.153 -0.978 RESID 43 (I): -2.254 -0.398 ----- -3.538 0.091 -0.946 RESID 44 (Q): -0.639 -0.419 ----- -2.206 -3.922 -0.190 RESID 45 (C): 11.355 -0.246 ----- -3.188 0.033 -0.552 RESID 46 (S): 9.874 0.293 ----- -3.524 -1.685 -0.404 RESID 47 (K): 8.791 -0.138 ----- -0.404 -3.854 1.875 RESID 48 (C): ----- -0.164 ----- -6.522 0.127 0.519 RESID 49 (D): ----- 0.429 ----- -1.968 0.677 0.628 RESID 50 (E): -1.945 0.059 ----- -3.236 -1.532 -0.347 RESID 51 (V): -2.313 0.393 ----- -5.191 -1.399 -0.131 RESID 52 (G): 4.083 ----- ----- -2.985 ----- 0.172 RESID 53 (H): -4.209 0.320 ----- -4.289 -1.747 -0.263 RESID 54 (Y): -3.298 -0.494 ----- -2.187 -4.032 0.572 RESID 55 (R): 2.108 -0.497 ----- -1.173 -4.306 -0.164 RESID 56 (S): 0.382 ----- ----- -2.990 0.558 -0.510 RESID 57 (Q): 11.364 0.169 ----- -2.957 0.325 0.424 RESID 58 (C): 11.618 0.189 ----- -5.219 3.612 -0.309 RESID 62 (W): ----- ----- ----- 2.774 -3.112 ----- RESID 63 (K): 0.041 ----- ----- -2.903 -5.822 0.852 RESID 64 (K): -9.650 ----- ----- -3.771 ----- -0.239 RESID 65 (V): 3.664 -0.024 ----- -1.809 -3.975 0.759 RESID 66 (Q): -2.035 ----- ----- -2.409 2.534 -0.041 RESID 67 (C): 5.043 -0.716 ----- 1.959 0.601 0.896 RESID 68 (T): ----- -0.219 ----- -2.097 -3.958 ----- RESID 69 (L): 10.503 0.354 ----- -1.915 -0.117 0.680 RESID 70 (C): -0.389 -0.179 ----- -4.640 -0.776 1.012 RESID 71 (K): 3.608 0.119 ----- -4.022 3.092 -0.563 RESID 74 (K): ----- ----- ----- -0.577 -1.597 ----- RESID 75 (H): -10.523 -0.087 ----- -3.634 -1.573 -1.897 RESID 78 (E): 4.389 -0.236 ----- -1.283 5.173 0.318 RESID 81 (P): ----- -0.101 ----- -2.887 -2.440 ----- RESID 82 (S): 5.033 -0.431 ----- 0.817 -5.534 0.987 RESID 83 (I): -3.475 ----- ----- -2.129 -1.884 -0.635 RESID 84 (W): -8.296 ----- ----- -2.724 -1.445 -0.125 RESID 85 (R): -1.045 ----- ----- -4.759 -1.691 0.040 RESID 86 (A): ----- -0.433 ----- -1.520 -3.427 ----- RESID 87 (Y): -3.211 -0.195 ----- -2.022 1.942 -0.875 RESID 89 (L): ----- ----- ----- 1.621 -6.857 ----- RESID 90 (V): -3.820 ----- ----- -2.347 -2.608 0.505 RESID 91 (D): 4.726 ----- ----- -3.836 -2.484 -0.032 RESID 92 (D): ----- ----- ----- -0.990 -4.049 ----- RESID 93 (N): 1.243 ----- ----- -1.578 -2.724 -0.042 RESID 94 (E): -0.117 ----- ----- -2.530 -2.826 0.282 RESID 95 (K): -6.793 -0.065 ----- -3.364 -2.337 -0.678 RESID 96 (A): 3.504 0.212 ----- -3.418 -0.807 -0.084 RESID 97 (K): 3.818 0.792 ----- -4.785 ----- 0.171 RESID 98 (P): ----- 0.176 ----- -2.978 -3.187 ----- RESID 99 (K): 1.057 -0.250 ----- -2.739 -3.493 -0.212 RESID 102 (P): ----- -0.123 ----- -1.288 -2.796 ----- RESID 103 (F): -1.951 ----- ----- -1.957 ----- 0.355 RESID 105 (T): ----- 0.359 ----- -2.588 -2.044 ----- RESID 106 (I): 3.954 0.010 ----- -3.022 -3.119 0.409 RESID 107 (Y): -2.315 -0.627 ----- 0.128 -2.432 0.632 RESID 108 (C): 8.104 -0.435 ----- -1.075 -2.783 0.139 RESID 109 (Y): 4.032 -0.178 ----- -2.936 -6.156 -0.537 RESID 110 (N): 7.263 0.187 ----- -0.972 -1.210 0.706 RESID 111 (C): 2.498 -0.027 ----- -1.136 0.110 1.762 RESID 112 (G): 1.644 ----- ----- -2.095 ----- -0.532 RESID 113 (G): 3.726 ----- ----- -4.191 ----- 0.622 RESID 114 (K): 2.486 0.193 ----- -4.636 1.546 0.316 RESID 115 (G): 2.761 ----- ----- -1.866 ----- -0.427 RESID 116 (H): -3.058 -0.427 ----- -2.541 -4.534 -0.612 RESID 117 (F): -3.892 0.515 ----- -4.284 -0.322 -0.695 RESID 118 (G): 0.378 ----- ----- -0.999 ----- 0.373 RESID 119 (D): -1.018 -0.015 ----- -2.477 -2.918 -0.171 RESID 120 (D): 0.358 0.242 ----- -3.100 -2.353 0.391 RESID 121 (C): 2.370 0.362 ----- -4.496 0.209 -0.075 DATA CS_STAT_INFO N RMS: 5.061 ppm Count: 89 Average Difference: -1.357 +/- 4.904 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 86 Average Difference: 0.038 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.358 ppm Count: 106 Average Difference: 2.694 +/- 2.014 ppm DATA CS_STAT_INFO CB RMS: 2.885 ppm Count: 95 Average Difference: 1.629 +/- 2.394 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 91 Average Difference: -0.117 +/- 0.689 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 123.433 1.920 RESID 3 (A): HA 4.195 4.195 4.285 -0.090 RESID 3 (A): CA 49.578 49.578 52.081 -2.503 RESID 3 (A): CB 16.811 16.811 18.976 -2.165 RESID 3 (A): H 8.182 8.182 7.584 0.598 RESID 4 (A): N 124.707 124.707 129.202 -4.495 RESID 4 (A): HA 4.460 4.460 4.493 -0.033 RESID 4 (A): CA 47.760 47.760 53.476 -5.716 RESID 4 (A): CB 15.798 15.798 17.285 -1.487 RESID 4 (A): H 8.151 8.151 8.737 -0.586 RESID 5 (P): HA 4.470 4.470 4.395 0.075 RESID 5 (P): CA 59.320 59.320 63.276 -3.956 RESID 5 (P): CB 29.800 29.800 31.918 -2.118 RESID 6 (K): N 121.400 121.400 119.277 2.123 RESID 6 (K): HA 4.263 4.263 4.007 0.256 RESID 6 (K): CA 52.630 52.630 57.896 -5.266 RESID 6 (K): CB 32.000 32.000 31.669 0.331 RESID 6 (K): H 8.230 8.230 8.669 -0.439 RESID 7 (C): N 128.995 128.995 116.596 12.399 RESID 7 (C): HA 4.114 4.114 4.749 -0.635 RESID 7 (C): CA 57.020 57.020 57.842 -0.822 RESID 7 (C): CB 27.720 27.720 30.038 -2.318 RESID 7 (C): H 8.354 8.354 8.177 0.177 RESID 8 (N): N 127.325 127.325 121.089 6.236 RESID 8 (N): HA 4.705 4.705 4.506 0.199 RESID 8 (N): CA 51.910 51.910 55.313 -3.403 RESID 8 (N): CB 35.930 35.930 38.965 -3.035 RESID 8 (N): H 8.659 8.659 8.735 -0.076 RESID 9 (N): N 122.394 122.394 116.585 5.809 RESID 9 (N): HA 4.800 4.800 4.718 0.082 RESID 9 (N): CA 53.312 53.312 53.589 -0.277 RESID 9 (N): CB 37.875 37.875 39.307 -1.432 RESID 9 (N): H 9.861 9.861 8.489 1.372 RESID 10 (C): N 117.508 117.508 119.584 -2.076 RESID 10 (C): HA 4.705 4.705 4.588 0.117 RESID 10 (C): CA 56.350 56.350 58.021 -1.671 RESID 10 (C): CB 29.540 29.540 29.360 0.180 RESID 10 (C): H 8.814 8.814 8.298 0.516 RESID 11 (S): N 115.934 115.934 114.615 1.319 RESID 11 (S): HA 4.150 4.150 4.541 -0.391 RESID 11 (S): CA 58.769 58.769 57.724 1.045 RESID 11 (S): CB 59.635 59.635 64.995 -5.360 RESID 11 (S): H 7.821 7.821 8.066 -0.245 RESID 12 (Q): N 120.325 120.325 118.018 2.307 RESID 12 (Q): HA 4.361 4.361 4.097 0.264 RESID 12 (Q): CA 52.870 52.870 57.298 -4.428 RESID 12 (Q): CB 27.913 27.913 27.658 0.255 RESID 12 (Q): H 8.311 8.311 8.716 -0.405 RESID 13 (R): N 118.657 118.657 117.569 1.088 RESID 13 (R): HA 4.368 4.368 4.470 -0.102 RESID 13 (R): CA 53.030 53.030 55.751 -2.721 RESID 13 (R): CB 32.300 32.300 30.650 1.650 RESID 13 (R): H 8.430 8.430 8.488 -0.058 RESID 14 (G): N 107.015 107.015 109.174 -2.159 RESID 14 (G): CA 42.730 42.730 46.047 -3.317 RESID 14 (G): H 8.706 8.706 8.756 -0.050 RESID 15 (H): N 113.397 113.397 121.367 -7.970 RESID 15 (H): HA 4.600 4.600 4.705 -0.105 RESID 15 (H): CA 52.436 52.436 53.282 -0.846 RESID 15 (H): CB 27.887 27.887 28.381 -0.494 RESID 15 (H): H 6.998 6.998 7.881 -0.883 RESID 16 (L): N 117.239 117.239 122.583 -5.344 RESID 16 (L): HA 4.585 4.585 4.268 0.317 RESID 16 (L): CA 50.529 50.529 54.907 -4.378 RESID 16 (L): CB 42.196 42.196 42.348 -0.152 RESID 16 (L): H 8.614 8.614 8.001 0.613 RESID 17 (K): N 122.561 122.561 121.399 1.162 RESID 17 (K): HA 4.780 4.780 3.979 0.801 RESID 17 (K): CA 57.764 57.764 59.630 -1.866 RESID 17 (K): CB 29.801 29.801 31.627 -1.826 RESID 17 (K): H 8.681 8.681 8.633 0.048 RESID 18 (K): N 117.626 117.626 111.753 5.873 RESID 18 (K): HA 4.104 4.104 4.325 -0.221 RESID 18 (K): CA 55.819 55.819 57.557 -1.738 RESID 18 (K): CB 28.755 28.755 32.105 -3.349 RESID 18 (K): H 8.320 8.320 8.049 0.271 RESID 19 (D): N 118.071 118.071 119.930 -1.859 RESID 19 (D): HA 4.850 4.850 4.716 0.134 RESID 19 (D): CA 50.832 50.832 54.617 -3.785 RESID 19 (D): CB 39.900 39.900 42.330 -2.430 RESID 19 (D): H 7.770 7.770 7.838 -0.068 RESID 20 (C): N 123.265 123.265 120.694 2.571 RESID 20 (C): HA 3.702 3.702 3.765 -0.063 RESID 20 (C): CA 59.556 59.556 57.895 1.661 RESID 20 (C): CB 28.496 28.496 28.016 0.480 RESID 20 (C): H 7.275 7.275 7.768 -0.493 RESID 21 (P): CA 58.900 58.900 63.156 -4.256 RESID 21 (P): CB 30.720 30.720 32.310 -1.591 RESID 22 (H): N 121.576 121.576 119.867 1.709 RESID 22 (H): CA 52.484 52.484 55.972 -3.488 RESID 22 (H): CB 27.833 27.833 29.956 -2.123 RESID 22 (H): H 7.882 7.882 8.565 -0.683 RESID 23 (I): N 117.100 117.100 120.688 -3.588 RESID 23 (I): HA 4.170 4.170 4.132 0.038 RESID 23 (I): CA 57.420 57.420 59.560 -2.140 RESID 23 (I): CB 36.980 36.980 37.153 -0.173 RESID 23 (I): H 8.660 8.660 8.050 0.610 RESID 24 (I): N 126.524 126.524 121.705 4.819 RESID 24 (I): HA 3.950 3.950 3.977 -0.027 RESID 24 (I): CA 56.690 56.690 60.736 -4.046 RESID 24 (I): CB 37.176 37.176 36.646 0.530 RESID 24 (I): H 8.486 8.486 7.695 0.791 RESID 25 (C): CA 56.014 56.014 59.591 -3.577 RESID 25 (C): CB 27.273 27.273 28.708 -1.435 RESID 26 (S): N 127.811 127.811 113.318 14.493 RESID 26 (S): HA 4.050 4.050 4.280 -0.230 RESID 26 (S): CA 58.170 58.170 57.741 0.429 RESID 26 (S): CB 60.523 60.523 64.441 -3.918 RESID 26 (S): H 9.491 9.491 7.587 1.904 RESID 27 (Y): N 124.378 124.378 119.761 4.617 RESID 27 (Y): HA 4.525 4.525 4.700 -0.175 RESID 27 (Y): CA 57.890 57.890 57.547 0.343 RESID 27 (Y): CB 37.093 37.093 35.879 1.214 RESID 27 (Y): H 9.389 9.389 8.753 0.636 RESID 28 (C): N 126.900 126.900 114.508 12.392 RESID 28 (C): CA 55.921 55.921 57.518 -1.597 RESID 28 (C): CB 30.198 30.198 30.625 -0.427 RESID 28 (C): H 8.490 8.490 7.857 0.633 RESID 29 (G): N 113.271 113.271 107.595 5.676 RESID 29 (G): CA 43.348 43.348 45.332 -1.984 RESID 29 (G): H 7.792 7.792 7.587 0.205 RESID 30 (A): N 124.805 124.805 123.283 1.522 RESID 30 (A): HA 4.119 4.119 4.383 -0.264 RESID 30 (A): CA 51.140 51.140 52.004 -0.864 RESID 30 (A): CB 17.720 17.720 18.371 -0.651 RESID 30 (A): H 8.541 8.541 8.235 0.306 RESID 31 (T): N 118.352 118.352 118.185 0.167 RESID 31 (T): CA 58.082 58.082 63.210 -5.128 RESID 31 (T): CB 67.072 67.072 67.721 -0.649 RESID 31 (T): H 8.544 8.544 7.945 0.599 RESID 32 (D): N 123.222 123.222 121.611 1.611 RESID 32 (D): HA 4.043 4.043 4.685 -0.642 RESID 32 (D): CA 53.149 53.149 54.627 -1.478 RESID 32 (D): CB 36.447 36.447 40.732 -4.285 RESID 32 (D): H 9.768 9.768 8.489 1.279 RESID 33 (D): N 116.889 116.889 118.955 -2.066 RESID 33 (D): CA 53.320 53.320 55.436 -2.116 RESID 33 (D): CB 43.190 43.190 41.874 1.316 RESID 33 (D): H 8.111 8.111 7.750 0.361 RESID 34 (H): N 110.849 110.849 117.194 -6.345 RESID 34 (H): CA 53.190 53.190 54.808 -1.618 RESID 34 (H): CB 37.770 37.770 29.898 7.872 RESID 34 (H): H 6.959 6.959 7.370 -0.411 RESID 35 (Y): N 117.529 117.529 119.572 -2.043 RESID 35 (Y): CA 54.137 54.137 56.596 -2.459 RESID 35 (Y): CB 37.567 37.567 41.350 -3.783 RESID 35 (Y): H 8.813 8.813 8.530 0.283 RESID 36 (S): N 121.984 121.984 117.646 4.338 RESID 36 (S): CA 57.520 57.520 59.738 -2.218 RESID 36 (S): CB 59.800 59.800 62.454 -2.654 RESID 36 (S): H 8.518 8.518 7.576 0.942 RESID 37 (R): N 119.707 119.707 118.352 1.355 RESID 37 (R): CA 51.671 51.671 56.761 -5.090 RESID 37 (R): CB 27.093 27.093 30.206 -3.113 RESID 37 (R): H 7.963 7.963 7.911 0.052 RESID 38 (H): N 125.394 125.394 117.790 7.604 RESID 38 (H): CA 56.276 56.276 55.062 1.214 RESID 38 (H): H 7.443 7.443 8.390 -0.947 RESID 39 (C): HA 4.450 4.450 3.325 1.125 RESID 39 (C): CA 51.680 51.680 61.360 -9.680 RESID 39 (C): CB 28.240 28.240 27.168 1.072 RESID 40 (P): HA 4.310 4.310 4.707 -0.397 RESID 40 (P): CA 60.440 60.440 62.683 -2.243 RESID 40 (P): CB 30.300 30.300 29.919 0.381 RESID 41 (K): N 121.400 121.400 122.552 -1.152 RESID 41 (K): HA 4.079 4.079 4.393 -0.314 RESID 41 (K): CA 53.680 53.680 56.107 -2.427 RESID 41 (K): CB 29.641 29.641 34.867 -5.226 RESID 41 (K): H 8.650 8.650 7.574 1.076 RESID 42 (A): N 122.096 122.096 125.004 -2.908 RESID 42 (A): HA 3.519 3.519 4.114 -0.595 RESID 42 (A): CA 49.591 49.591 54.349 -4.758 RESID 42 (A): CB 16.456 16.456 17.973 -1.517 RESID 42 (A): H 7.201 7.201 8.796 -1.595 RESID 43 (I): N 119.646 119.646 119.866 -0.220 RESID 43 (I): HA 3.731 3.731 4.389 -0.658 RESID 43 (I): CA 57.966 57.966 59.356 -1.390 RESID 43 (I): CB 35.977 35.977 36.405 -0.428 RESID 43 (I): H 7.086 7.086 7.795 -0.709 RESID 44 (Q): N 125.541 125.541 120.128 5.413 RESID 44 (Q): HA 4.432 4.432 4.700 -0.268 RESID 44 (Q): CA 51.736 51.736 53.743 -2.007 RESID 44 (Q): CB 28.084 28.084 31.978 -3.894 RESID 44 (Q): H 7.980 7.980 7.475 0.505 RESID 45 (C): N 130.678 130.678 119.914 10.764 RESID 45 (C): HA 4.120 4.120 4.737 -0.617 RESID 45 (C): CA 57.330 57.330 56.287 1.043 RESID 45 (C): CB 28.000 28.000 30.203 -2.203 RESID 45 (C): H 8.353 8.353 8.647 -0.294 RESID 46 (S): N 124.273 124.273 116.962 7.311 RESID 46 (S): HA 4.334 4.334 4.263 0.071 RESID 46 (S): CA 56.923 56.923 59.581 -2.658 RESID 46 (S): CB 60.400 60.400 63.273 -2.873 RESID 46 (S): H 8.466 8.466 8.623 -0.157 RESID 47 (K): N 127.929 127.929 122.566 5.363 RESID 47 (K): HA 4.360 4.360 4.003 0.357 RESID 47 (K): CA 56.320 56.320 57.589 -1.269 RESID 47 (K): CB 31.300 31.300 31.326 -0.026 RESID 47 (K): H 9.720 9.720 8.905 0.815 RESID 48 (C): HA 4.590 4.590 4.800 -0.210 RESID 48 (C): CA 51.500 51.500 57.343 -5.843 RESID 48 (C): CB 28.100 28.100 30.904 -2.804 RESID 48 (C): H 8.600 8.600 7.784 0.817 RESID 49 (D): HA 4.710 4.710 4.754 -0.044 RESID 49 (D): CA 54.300 54.300 54.415 -0.115 RESID 49 (D): CB 41.200 41.200 42.595 -1.395 RESID 49 (D): H 8.830 8.830 8.823 0.007 RESID 50 (E): N 118.700 118.700 117.089 1.611 RESID 50 (E): HA 4.295 4.295 5.291 -0.996 RESID 50 (E): CA 54.340 54.340 54.141 0.199 RESID 50 (E): CB 28.500 28.500 34.370 -5.870 RESID 50 (E): H 8.226 8.226 7.973 0.253 RESID 51 (V): N 118.593 118.593 117.136 1.457 RESID 51 (V): HA 4.273 4.273 3.891 0.382 RESID 51 (V): CA 59.380 59.380 64.211 -4.831 RESID 51 (V): CB 30.250 30.250 30.948 -0.699 RESID 51 (V): H 8.216 8.216 8.256 -0.040 RESID 52 (G): N 110.908 110.908 106.761 4.147 RESID 52 (G): CA 42.690 42.690 44.756 -2.066 RESID 52 (G): H 8.630 8.630 7.705 0.925 RESID 53 (H): N 113.633 113.633 118.454 -4.821 RESID 53 (H): HA 4.590 4.590 4.680 -0.090 RESID 53 (H): CA 52.450 52.450 55.140 -2.690 RESID 53 (H): CB 28.040 28.040 30.477 -2.437 RESID 53 (H): H 6.855 6.855 7.754 -0.899 RESID 54 (Y): N 115.154 115.154 118.365 -3.211 RESID 54 (Y): HA 4.170 4.170 4.684 -0.514 RESID 54 (Y): CA 53.800 53.800 56.053 -2.253 RESID 54 (Y): CB 36.629 36.629 40.263 -3.634 RESID 54 (Y): H 8.054 8.054 7.157 0.897 RESID 55 (R): N 126.509 126.509 123.068 3.441 RESID 55 (R): HA 3.599 3.599 3.822 -0.223 RESID 55 (R): CA 55.823 55.823 57.647 -1.824 RESID 55 (R): CB 26.221 26.221 28.820 -2.599 RESID 55 (R): H 8.490 8.490 9.159 -0.669 RESID 56 (S): N 116.450 116.450 108.506 7.944 RESID 56 (S): CA 56.523 56.523 60.964 -4.441 RESID 56 (S): CB 62.261 62.261 62.024 0.237 RESID 56 (S): H 8.247 8.247 8.865 -0.618 RESID 57 (Q): N 124.678 124.678 117.921 6.757 RESID 57 (Q): HA 4.174 4.174 4.904 -0.730 RESID 57 (Q): CA 53.610 53.610 55.101 -1.491 RESID 57 (Q): CB 27.060 27.060 31.535 -4.474 RESID 57 (Q): H 8.702 8.702 7.978 0.724 RESID 58 (C): N 126.577 126.577 119.247 7.330 RESID 58 (C): HA 4.416 4.416 4.110 0.306 RESID 58 (C): CA 55.001 55.001 58.190 -3.188 RESID 58 (C): CB 31.080 31.080 25.722 5.358 RESID 58 (C): H 7.694 7.694 7.898 -0.204 RESID 62 (W): CA 59.791 59.791 57.734 2.057 RESID 62 (W): CB 27.411 27.411 30.131 -2.720 RESID 63 (K): N 121.641 121.641 122.405 -0.764 RESID 63 (K): CA 52.372 52.372 56.149 -3.777 RESID 63 (K): CB 27.792 27.792 32.913 -5.120 RESID 63 (K): H 8.033 8.033 7.415 0.618 RESID 64 (K): N 111.775 111.775 118.047 -6.272 RESID 64 (K): CA 53.743 53.743 54.495 -0.752 RESID 64 (K): H 8.104 8.104 6.398 1.706 RESID 65 (V): N 122.037 122.037 121.318 0.719 RESID 65 (V): HA 4.040 4.040 4.241 -0.201 RESID 65 (V): CA 59.290 59.290 61.292 -2.002 RESID 65 (V): CB 29.411 29.411 33.691 -4.280 RESID 65 (V): H 8.306 8.306 8.445 -0.139 RESID 66 (Q): N 121.994 121.994 126.905 -4.911 RESID 66 (Q): CA 53.603 53.603 58.533 -4.930 RESID 66 (Q): CB 30.300 30.300 28.386 1.914 RESID 66 (Q): H 8.360 8.360 9.142 -0.782 RESID 67 (C): N 121.582 121.582 116.354 5.228 RESID 67 (C): HA 4.039 4.039 4.581 -0.542 RESID 67 (C): CA 59.215 59.215 60.883 -1.668 RESID 67 (C): CB 30.532 30.532 27.818 2.714 RESID 67 (C): H 8.032 8.032 8.487 -0.455 RESID 68 (T): HA 4.046 4.046 3.900 0.146 RESID 68 (T): CA 61.228 61.228 65.527 -4.299 RESID 68 (T): CB 65.371 65.371 68.081 -2.710 RESID 69 (L): N 124.335 124.335 120.320 4.015 RESID 69 (L): HA 4.382 4.382 4.315 0.067 RESID 69 (L): CA 54.429 54.429 56.213 -1.784 RESID 69 (L): CB 39.790 39.790 42.154 -2.365 RESID 69 (L): H 9.024 9.024 7.654 1.370 RESID 70 (C): N 118.876 118.876 118.142 0.734 RESID 70 (C): HA 4.336 4.336 4.618 -0.282 RESID 70 (C): CA 53.145 53.145 57.844 -4.699 RESID 70 (C): CB 29.863 29.863 29.647 0.216 RESID 70 (C): H 8.716 8.716 7.663 1.053 RESID 71 (K): N 122.961 122.961 123.090 -0.129 RESID 71 (K): HA 4.167 4.167 4.558 -0.391 RESID 71 (K): CA 53.835 53.835 55.471 -1.636 RESID 71 (K): CB 33.520 33.520 32.243 1.277 RESID 71 (K): H 8.505 8.505 8.457 0.048 RESID 74 (K): CA 56.238 56.238 56.319 -0.081 RESID 74 (K): CB 31.243 31.243 33.551 -2.308 RESID 75 (H): N 111.915 111.915 118.963 -7.048 RESID 75 (H): HA 4.460 4.460 4.718 -0.258 RESID 75 (H): CA 52.255 52.255 53.965 -1.710 RESID 75 (H): CB 28.700 28.700 30.410 -1.710 RESID 75 (H): H 6.732 6.732 7.547 -0.815 RESID 78 (E): N 118.980 118.980 120.874 -1.894 RESID 78 (E): HA 4.010 4.010 4.292 -0.282 RESID 78 (E): CA 56.480 56.480 55.920 0.560 RESID 78 (E): CB 34.350 34.350 28.649 5.700 RESID 78 (E): H 8.831 8.831 7.764 1.067 RESID 81 (P): HA 4.280 4.280 4.306 -0.026 RESID 81 (P): CA 61.512 61.512 64.707 -3.196 RESID 81 (P): CB 29.514 29.514 32.002 -2.488 RESID 82 (S): N 116.172 116.172 112.262 3.910 RESID 82 (S): HA 4.105 4.105 4.630 -0.525 RESID 82 (S): CA 58.317 58.317 57.770 0.547 RESID 82 (S): CB 60.104 60.104 63.334 -3.231 RESID 82 (S): H 8.684 8.684 8.102 0.582 RESID 83 (I): N 118.847 118.847 124.155 -5.308 RESID 83 (I): CA 59.168 59.168 62.830 -3.662 RESID 83 (I): CB 38.482 38.482 38.187 0.295 RESID 83 (I): H 7.424 7.424 7.694 -0.270 RESID 84 (W): N 115.140 115.140 121.190 -6.050 RESID 84 (W): CA 54.593 54.593 57.983 -3.389 RESID 84 (W): CB 25.868 25.868 29.343 -3.475 RESID 84 (W): H 8.131 8.131 8.187 -0.056 RESID 85 (R): N 118.936 118.936 116.687 2.249 RESID 85 (R): CA 51.218 51.218 55.061 -3.843 RESID 85 (R): CB 29.330 29.330 30.324 -0.994 RESID 85 (R): H 7.884 7.884 7.883 0.001 RESID 86 (A): HA 3.970 3.970 4.210 -0.240 RESID 86 (A): CA 50.020 50.020 54.183 -4.163 RESID 86 (A): CB 16.400 16.400 18.383 -1.983 RESID 87 (Y): N 117.965 117.965 115.952 2.013 RESID 87 (Y): HA 4.456 4.456 4.293 0.163 RESID 87 (Y): CA 54.928 54.928 58.123 -3.195 RESID 87 (Y): CB 40.012 40.012 37.248 2.764 RESID 87 (Y): H 7.733 7.733 7.984 -0.251 RESID 89 (L): CA 55.641 55.641 55.624 0.017 RESID 89 (L): CB 36.799 36.799 40.007 -3.208 RESID 90 (V): N 118.969 118.969 118.209 0.760 RESID 90 (V): CA 59.110 59.110 61.994 -2.884 RESID 90 (V): CB 30.127 30.127 32.568 -2.441 RESID 90 (V): H 8.944 8.944 7.846 1.098 RESID 91 (D): N 127.947 127.947 119.684 8.263 RESID 91 (D): CA 49.968 49.968 53.514 -3.546 RESID 91 (D): CB 38.862 38.862 43.083 -4.221 RESID 91 (D): H 8.320 8.320 7.898 0.422 RESID 92 (D): CA 52.018 52.018 54.175 -2.157 RESID 92 (D): CB 38.447 38.447 42.054 -3.607 RESID 93 (N): N 118.727 118.727 117.443 1.284 RESID 93 (N): CA 51.153 51.153 52.568 -1.415 RESID 93 (N): CB 36.371 36.371 41.052 -4.681 RESID 93 (N): H 8.396 8.396 8.064 0.332 RESID 94 (E): N 120.824 120.824 120.284 0.540 RESID 94 (E): CA 54.389 54.389 57.073 -2.684 RESID 94 (E): CB 27.270 27.270 30.355 -3.085 RESID 94 (E): H 8.266 8.266 8.764 -0.498 RESID 95 (K): N 121.079 121.079 120.385 0.694 RESID 95 (K): HA 4.156 4.156 4.617 -0.461 RESID 95 (K): CA 53.841 53.841 55.588 -1.747 RESID 95 (K): CB 30.173 30.173 34.213 -4.040 RESID 95 (K): H 8.055 8.055 7.778 0.277 RESID 96 (A): N 124.103 124.103 123.309 0.794 RESID 96 (A): HA 4.202 4.202 4.704 -0.502 RESID 96 (A): CA 49.727 49.727 51.450 -1.723 RESID 96 (A): CB 16.752 16.752 20.564 -3.812 RESID 96 (A): H 8.053 8.053 8.230 -0.177 RESID 97 (K): N 121.893 121.893 120.947 0.946 RESID 97 (K): HA 4.885 4.885 4.986 -0.101 RESID 97 (K): CA 51.459 51.459 54.671 -3.212 RESID 97 (K): H 8.091 8.091 8.596 -0.505 RESID 98 (P): HA 4.436 4.436 4.728 -0.292 RESID 98 (P): CA 60.025 60.025 62.749 -2.724 RESID 98 (P): CB 29.542 29.542 32.271 -2.729 RESID 99 (K): N 121.497 121.497 120.800 0.697 RESID 99 (K): HA 4.365 4.365 4.443 -0.078 RESID 99 (K): CA 52.659 52.659 55.284 -2.625 RESID 99 (K): CB 31.973 31.973 35.290 -3.317 RESID 99 (K): H 8.241 8.241 8.236 0.005 RESID 102 (P): HA 4.267 4.267 4.375 -0.108 RESID 102 (P): CA 61.403 61.403 62.825 -1.423 RESID 102 (P): CB 29.457 29.457 32.247 -2.790 RESID 103 (F): N 118.755 118.755 118.341 0.414 RESID 103 (F): CA 56.059 56.059 57.864 -1.805 RESID 103 (F): H 8.675 8.675 7.611 1.064 RESID 105 (T): HA 4.630 4.630 4.677 -0.047 RESID 105 (T): CA 59.356 59.356 61.239 -1.883 RESID 105 (T): CB 67.299 67.299 68.790 -1.491 RESID 106 (I): N 124.035 124.035 116.732 7.303 RESID 106 (I): HA 4.631 4.631 4.483 0.148 RESID 106 (I): CA 57.730 57.730 61.700 -3.970 RESID 106 (I): CB 36.907 36.907 38.594 -1.687 RESID 106 (I): H 7.833 7.833 7.854 -0.021 RESID 107 (Y): N 118.339 118.339 118.989 -0.650 RESID 107 (Y): HA 4.540 4.540 4.586 -0.046 RESID 107 (Y): CA 55.828 55.828 57.201 -1.373 RESID 107 (Y): CB 37.240 37.240 41.063 -3.823 RESID 107 (Y): H 8.925 8.925 7.214 1.711 RESID 108 (C): N 130.380 130.380 121.885 8.495 RESID 108 (C): HA 4.120 4.120 4.224 -0.104 RESID 108 (C): CA 55.950 55.950 58.753 -2.803 RESID 108 (C): CB 27.900 27.900 27.903 -0.003 RESID 108 (C): H 8.335 8.335 8.393 -0.058 RESID 109 (Y): N 126.618 126.618 115.380 11.238 RESID 109 (Y): HA 4.400 4.400 3.968 0.432 RESID 109 (Y): CA 56.270 56.270 60.292 -4.022 RESID 109 (Y): CB 34.500 34.500 36.452 -1.952 RESID 109 (Y): H 8.011 8.011 7.411 0.600 RESID 110 (N): N 125.398 125.398 115.969 9.429 RESID 110 (N): HA 4.802 4.802 4.819 -0.017 RESID 110 (N): CA 53.569 53.569 53.698 -0.129 RESID 110 (N): CB 37.922 37.922 41.081 -3.159 RESID 110 (N): H 9.284 9.284 8.140 1.144 RESID 111 (C): N 118.921 118.921 116.028 2.893 RESID 111 (C): HA 4.910 4.910 4.743 0.167 RESID 111 (C): CA 55.986 55.986 56.508 -0.522 RESID 111 (C): CB 30.172 30.172 30.166 0.007 RESID 111 (C): H 9.171 9.171 7.460 1.711 RESID 112 (G): N 114.064 114.064 108.188 5.876 RESID 112 (G): CA 43.281 43.281 45.830 -2.549 RESID 112 (G): H 7.840 7.840 8.396 -0.556 RESID 113 (G): N 112.541 112.541 109.125 3.416 RESID 113 (G): CA 41.193 41.193 44.678 -3.485 RESID 113 (G): H 9.023 9.023 8.106 0.917 RESID 114 (K): N 119.130 119.130 119.483 -0.353 RESID 114 (K): HA 4.260 4.260 4.458 -0.198 RESID 114 (K): CA 52.750 52.750 56.656 -3.906 RESID 114 (K): CB 31.680 31.680 34.253 -2.573 RESID 114 (K): H 8.200 8.200 8.439 -0.239 RESID 115 (G): N 108.864 108.864 106.940 1.924 RESID 115 (G): CA 43.073 43.073 45.433 -2.360 RESID 115 (G): H 8.501 8.501 7.909 0.592 RESID 116 (H): N 113.173 113.173 118.736 -5.563 RESID 116 (H): HA 4.431 4.431 4.399 0.032 RESID 116 (H): CA 52.400 52.400 57.928 -5.528 RESID 116 (H): CB 27.530 27.530 29.951 -2.421 RESID 116 (H): H 6.665 6.665 8.225 -1.560 RESID 117 (F): N 116.353 116.353 119.220 -2.867 RESID 117 (F): HA 4.680 4.680 4.716 -0.036 RESID 117 (F): CA 54.084 54.084 56.622 -2.538 RESID 117 (F): CB 38.264 38.264 39.804 -1.540 RESID 117 (F): H 8.529 8.529 7.548 0.981 RESID 118 (G): N 108.977 108.977 109.588 -0.611 RESID 118 (G): CA 45.361 45.361 46.634 -1.273 RESID 118 (G): H 8.870 8.870 8.325 0.545 RESID 119 (D): N 117.997 117.997 118.511 -0.514 RESID 119 (D): HA 4.344 4.344 4.442 -0.098 RESID 119 (D): CA 53.504 53.504 56.141 -2.637 RESID 119 (D): CB 37.810 37.810 40.700 -2.890 RESID 119 (D): H 7.892 7.892 7.941 -0.049 RESID 120 (D): N 116.782 116.782 116.364 0.418 RESID 120 (D): HA 4.855 4.855 4.704 0.151 RESID 120 (D): CA 50.685 50.685 54.137 -3.452 RESID 120 (D): CB 40.199 40.199 42.145 -1.946 RESID 120 (D): H 7.730 7.730 7.788 -0.058 RESID 121 (C): N 125.836 125.836 121.242 4.594 RESID 121 (C): HA 4.780 4.780 4.670 0.110 RESID 121 (C): CA 56.067 56.067 57.934 -1.867 RESID 121 (C): CB 28.200 28.200 26.075 2.125 RESID 121 (C): H 7.667 7.667 8.057 -0.390 N HA C CA CB H RESID 4 (A): -4.495 -0.033 ----- -5.716 -1.487 -0.586 RESID 5 (P): ----- 0.075 ----- -3.956 -2.118 ----- RESID 6 (K): 2.123 0.256 ----- -5.266 0.331 -0.439 RESID 7 (C): 12.399 -0.635 ----- -0.822 -2.318 0.177 RESID 8 (N): 6.236 0.199 ----- -3.403 -3.035 -0.076 RESID 9 (N): 5.809 0.082 ----- -0.277 -1.432 1.372 RESID 10 (C): -2.076 0.117 ----- -1.671 0.180 0.516 RESID 11 (S): 1.319 -0.391 ----- 1.045 -5.360 -0.245 RESID 12 (Q): 2.307 0.264 ----- -4.428 0.255 -0.405 RESID 13 (R): 1.088 -0.102 ----- -2.721 1.650 -0.058 RESID 14 (G): -2.159 ----- ----- -3.317 ----- -0.050 RESID 15 (H): -7.970 -0.105 ----- -0.846 -0.494 -0.883 RESID 16 (L): -5.344 0.317 ----- -4.378 -0.152 0.613 RESID 17 (K): 1.162 0.801 ----- -1.866 -1.826 0.048 RESID 18 (K): 5.873 -0.221 ----- -1.738 -3.349 0.271 RESID 19 (D): -1.859 0.134 ----- -3.785 -2.430 -0.068 RESID 20 (C): 2.571 -0.063 ----- 1.661 0.480 -0.493 RESID 21 (P): ----- ----- ----- -4.256 -1.591 ----- RESID 22 (H): 1.709 ----- ----- -3.488 -2.123 -0.683 RESID 23 (I): -3.588 0.038 ----- -2.140 -0.173 0.610 RESID 24 (I): 4.819 -0.027 ----- -4.046 0.530 0.791 RESID 25 (C): ----- ----- ----- -3.577 -1.435 ----- RESID 26 (S): 14.493 -0.230 ----- 0.429 -3.918 1.904 RESID 27 (Y): 4.617 -0.175 ----- 0.343 1.214 0.636 RESID 28 (C): 12.392 ----- ----- -1.597 -0.427 0.633 RESID 29 (G): 5.676 ----- ----- -1.984 ----- 0.205 RESID 30 (A): 1.522 -0.264 ----- -0.864 -0.651 0.306 RESID 31 (T): 0.167 ----- ----- -5.128 -0.649 0.599 RESID 32 (D): 1.611 -0.642 ----- -1.478 -4.285 1.279 RESID 33 (D): -2.066 ----- ----- -2.116 1.316 0.361 RESID 34 (H): -6.345 ----- ----- -1.618 7.872 -0.411 RESID 35 (Y): -2.043 ----- ----- -2.459 -3.783 0.283 RESID 36 (S): 4.338 ----- ----- -2.218 -2.654 0.942 RESID 37 (R): 1.355 ----- ----- -5.090 -3.113 0.052 RESID 38 (H): 7.604 ----- ----- 1.214 ----- -0.947 RESID 39 (C): ----- 1.125 ----- -9.680 1.072 ----- RESID 40 (P): ----- -0.397 ----- -2.243 0.381 ----- RESID 41 (K): -1.152 -0.314 ----- -2.427 -5.226 1.076 RESID 42 (A): -2.908 -0.595 ----- -4.758 -1.517 -1.595 RESID 43 (I): -0.220 -0.658 ----- -1.390 -0.428 -0.709 RESID 44 (Q): 5.413 -0.268 ----- -2.007 -3.894 0.505 RESID 45 (C): 10.764 -0.617 ----- 1.043 -2.203 -0.294 RESID 46 (S): 7.311 0.071 ----- -2.658 -2.873 -0.157 RESID 47 (K): 5.363 0.357 ----- -1.269 -0.026 0.815 RESID 48 (C): ----- -0.210 ----- -5.843 -2.804 0.817 RESID 49 (D): ----- -0.044 ----- -0.115 -1.395 0.007 RESID 50 (E): 1.611 -0.996 ----- 0.199 -5.870 0.253 RESID 51 (V): 1.457 0.382 ----- -4.831 -0.699 -0.040 RESID 52 (G): 4.147 ----- ----- -2.066 ----- 0.925 RESID 53 (H): -4.821 -0.090 ----- -2.690 -2.437 -0.899 RESID 54 (Y): -3.211 -0.514 ----- -2.253 -3.634 0.897 RESID 55 (R): 3.441 -0.223 ----- -1.824 -2.599 -0.669 RESID 56 (S): 7.944 ----- ----- -4.441 0.237 -0.618 RESID 57 (Q): 6.757 -0.730 ----- -1.491 -4.474 0.724 RESID 58 (C): 7.330 0.306 ----- -3.188 5.358 -0.204 RESID 62 (W): ----- ----- ----- 2.057 -2.720 ----- RESID 63 (K): -0.764 ----- ----- -3.777 -5.120 0.618 RESID 64 (K): -6.272 ----- ----- -0.752 ----- 1.706 RESID 65 (V): 0.719 -0.201 ----- -2.002 -4.280 -0.139 RESID 66 (Q): -4.911 ----- ----- -4.930 1.914 -0.782 RESID 67 (C): 5.228 -0.542 ----- -1.668 2.714 -0.455 RESID 68 (T): ----- 0.146 ----- -4.299 -2.710 ----- RESID 69 (L): 4.015 0.067 ----- -1.784 -2.365 1.370 RESID 70 (C): 0.734 -0.282 ----- -4.699 0.216 1.053 RESID 71 (K): -0.129 -0.391 ----- -1.636 1.277 0.048 RESID 74 (K): ----- ----- ----- -0.081 -2.308 ----- RESID 75 (H): -7.048 -0.258 ----- -1.710 -1.710 -0.815 RESID 78 (E): -1.894 -0.282 ----- 0.560 5.700 1.067 RESID 81 (P): ----- -0.026 ----- -3.196 -2.488 ----- RESID 82 (S): 3.910 -0.525 ----- 0.547 -3.231 0.582 RESID 83 (I): -5.308 ----- ----- -3.662 0.295 -0.270 RESID 84 (W): -6.050 ----- ----- -3.389 -3.475 -0.056 RESID 85 (R): 2.249 ----- ----- -3.843 -0.994 0.001 RESID 86 (A): ----- -0.240 ----- -4.163 -1.983 ----- RESID 87 (Y): 2.013 0.163 ----- -3.195 2.764 -0.251 RESID 89 (L): ----- ----- ----- 0.017 -3.208 ----- RESID 90 (V): 0.760 ----- ----- -2.884 -2.441 1.098 RESID 91 (D): 8.263 ----- ----- -3.546 -4.221 0.422 RESID 92 (D): ----- ----- ----- -2.157 -3.607 ----- RESID 93 (N): 1.284 ----- ----- -1.415 -4.681 0.332 RESID 94 (E): 0.540 ----- ----- -2.684 -3.085 -0.498 RESID 95 (K): 0.694 -0.461 ----- -1.747 -4.040 0.277 RESID 96 (A): 0.794 -0.502 ----- -1.723 -3.812 -0.177 RESID 97 (K): 0.946 -0.101 ----- -3.212 ----- -0.505 RESID 98 (P): ----- -0.292 ----- -2.724 -2.729 ----- RESID 99 (K): 0.697 -0.078 ----- -2.625 -3.317 0.005 RESID 102 (P): ----- -0.108 ----- -1.423 -2.790 ----- RESID 103 (F): 0.414 ----- ----- -1.805 ----- 1.064 RESID 105 (T): ----- -0.047 ----- -1.883 -1.491 ----- RESID 106 (I): 7.303 0.148 ----- -3.970 -1.687 -0.021 RESID 107 (Y): -0.650 -0.046 ----- -1.373 -3.823 1.711 RESID 108 (C): 8.495 -0.104 ----- -2.803 -0.003 -0.058 RESID 109 (Y): 11.238 0.432 ----- -4.022 -1.952 0.600 RESID 110 (N): 9.429 -0.017 ----- -0.129 -3.159 1.144 RESID 111 (C): 2.893 0.167 ----- -0.522 0.007 1.711 RESID 112 (G): 5.876 ----- ----- -2.549 ----- -0.556 RESID 113 (G): 3.416 ----- ----- -3.485 ----- 0.917 RESID 114 (K): -0.353 -0.198 ----- -3.906 -2.573 -0.239 RESID 115 (G): 1.924 ----- ----- -2.360 ----- 0.592 RESID 116 (H): -5.563 0.032 ----- -5.528 -2.421 -1.560 RESID 117 (F): -2.867 -0.036 ----- -2.538 -1.540 0.981 RESID 118 (G): -0.611 ----- ----- -1.273 ----- 0.545 RESID 119 (D): -0.514 -0.098 ----- -2.637 -2.890 -0.049 RESID 120 (D): 0.418 0.151 ----- -3.452 -1.946 -0.058 RESID 121 (C): 4.594 0.110 ----- -1.867 2.125 -0.390 DATA CS_STAT_INFO N RMS: 5.028 ppm Count: 89 Average Difference: -1.801 +/- 4.721 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 86 Average Difference: 0.098 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.029 ppm Count: 106 Average Difference: 2.414 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 2.829 ppm Count: 95 Average Difference: 1.557 +/- 2.374 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 91 Average Difference: -0.205 +/- 0.719 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.261 3.092 RESID 3 (A): HA 4.195 4.195 4.390 -0.195 RESID 3 (A): CA 49.578 49.578 51.812 -2.234 RESID 3 (A): CB 16.811 16.811 18.766 -1.955 RESID 3 (A): H 8.182 8.182 7.877 0.305 RESID 4 (A): N 124.707 124.707 129.526 -4.819 RESID 4 (A): HA 4.460 4.460 4.384 0.076 RESID 4 (A): CA 47.760 47.760 53.876 -6.116 RESID 4 (A): CB 15.798 15.798 17.131 -1.333 RESID 4 (A): H 8.151 8.151 8.628 -0.477 RESID 5 (P): HA 4.470 4.470 4.390 0.080 RESID 5 (P): CA 59.320 59.320 63.402 -4.082 RESID 5 (P): CB 29.800 29.800 31.732 -1.932 RESID 6 (K): N 121.400 121.400 117.435 3.965 RESID 6 (K): HA 4.263 4.263 4.024 0.239 RESID 6 (K): CA 52.630 52.630 58.388 -5.758 RESID 6 (K): CB 32.000 32.000 31.326 0.674 RESID 6 (K): H 8.230 8.230 8.763 -0.533 RESID 7 (C): N 128.995 128.995 115.723 13.272 RESID 7 (C): HA 4.114 4.114 4.817 -0.703 RESID 7 (C): CA 57.020 57.020 57.789 -0.769 RESID 7 (C): CB 27.720 27.720 30.901 -3.181 RESID 7 (C): H 8.354 8.354 8.241 0.113 RESID 8 (N): N 127.325 127.325 119.380 7.945 RESID 8 (N): HA 4.705 4.705 4.545 0.160 RESID 8 (N): CA 51.910 51.910 55.058 -3.148 RESID 8 (N): CB 35.930 35.930 39.345 -3.415 RESID 8 (N): H 8.659 8.659 8.732 -0.073 RESID 9 (N): N 122.394 122.394 116.989 5.405 RESID 9 (N): HA 4.800 4.800 4.793 0.008 RESID 9 (N): CA 53.312 53.312 52.172 1.140 RESID 9 (N): CB 37.875 37.875 40.033 -2.158 RESID 9 (N): H 9.861 9.861 7.642 2.219 RESID 10 (C): N 117.508 117.508 118.567 -1.059 RESID 10 (C): HA 4.705 4.705 4.239 0.466 RESID 10 (C): CA 56.350 56.350 59.948 -3.598 RESID 10 (C): CB 29.540 29.540 27.870 1.670 RESID 10 (C): H 8.814 8.814 8.280 0.534 RESID 11 (S): N 115.934 115.934 115.772 0.162 RESID 11 (S): HA 4.150 4.150 4.568 -0.418 RESID 11 (S): CA 58.769 58.769 57.560 1.209 RESID 11 (S): CB 59.635 59.635 64.292 -4.657 RESID 11 (S): H 7.821 7.821 8.250 -0.429 RESID 12 (Q): N 120.325 120.325 121.873 -1.548 RESID 12 (Q): HA 4.361 4.361 4.482 -0.121 RESID 12 (Q): CA 52.870 52.870 55.275 -2.405 RESID 12 (Q): CB 27.913 27.913 30.555 -2.642 RESID 12 (Q): H 8.311 8.311 7.811 0.500 RESID 13 (R): N 118.657 118.657 123.635 -4.978 RESID 13 (R): HA 4.368 4.368 4.131 0.237 RESID 13 (R): CA 53.030 53.030 58.084 -5.054 RESID 13 (R): CB 32.300 32.300 29.713 2.587 RESID 13 (R): H 8.430 8.430 8.721 -0.291 RESID 14 (G): N 107.015 107.015 105.754 1.261 RESID 14 (G): CA 42.730 42.730 44.830 -2.099 RESID 14 (G): H 8.706 8.706 8.201 0.505 RESID 15 (H): N 113.397 113.397 117.858 -4.461 RESID 15 (H): HA 4.600 4.600 4.871 -0.271 RESID 15 (H): CA 52.436 52.436 53.255 -0.819 RESID 15 (H): CB 27.887 27.887 29.669 -1.782 RESID 15 (H): H 6.998 6.998 7.702 -0.704 RESID 16 (L): N 117.239 117.239 119.675 -2.436 RESID 16 (L): HA 4.585 4.585 4.403 0.182 RESID 16 (L): CA 50.529 50.529 54.741 -4.212 RESID 16 (L): CB 42.196 42.196 42.820 -0.624 RESID 16 (L): H 8.614 8.614 8.115 0.499 RESID 17 (K): N 122.561 122.561 121.410 1.151 RESID 17 (K): HA 4.780 4.780 3.978 0.802 RESID 17 (K): CA 57.764 57.764 59.628 -1.864 RESID 17 (K): CB 29.801 29.801 31.466 -1.665 RESID 17 (K): H 8.681 8.681 8.644 0.037 RESID 18 (K): N 117.626 117.626 114.897 2.729 RESID 18 (K): HA 4.104 4.104 4.168 -0.064 RESID 18 (K): CA 55.819 55.819 58.581 -2.762 RESID 18 (K): CB 28.755 28.755 32.142 -3.387 RESID 18 (K): H 8.320 8.320 8.221 0.099 RESID 19 (D): N 118.071 118.071 120.535 -2.464 RESID 19 (D): HA 4.850 4.850 4.770 0.080 RESID 19 (D): CA 50.832 50.832 56.755 -5.923 RESID 19 (D): CB 39.900 39.900 41.815 -1.915 RESID 19 (D): H 7.770 7.770 8.007 -0.237 RESID 20 (C): N 123.265 123.265 120.739 2.526 RESID 20 (C): HA 3.702 3.702 3.982 -0.280 RESID 20 (C): CA 59.556 59.556 63.147 -3.591 RESID 20 (C): CB 28.496 28.496 25.893 2.603 RESID 20 (C): H 7.275 7.275 8.197 -0.922 RESID 21 (P): CA 58.900 58.900 63.085 -4.185 RESID 21 (P): CB 30.720 30.720 31.437 -0.717 RESID 22 (H): N 121.576 121.576 117.144 4.432 RESID 22 (H): CA 52.484 52.484 55.113 -2.629 RESID 22 (H): CB 27.833 27.833 32.730 -4.897 RESID 22 (H): H 7.882 7.882 7.362 0.520 RESID 23 (I): N 117.100 117.100 119.433 -2.333 RESID 23 (I): HA 4.170 4.170 4.383 -0.213 RESID 23 (I): CA 57.420 57.420 61.469 -4.050 RESID 23 (I): CB 36.980 36.980 38.627 -1.647 RESID 23 (I): H 8.660 8.660 8.564 0.096 RESID 24 (I): N 126.524 126.524 117.325 9.199 RESID 24 (I): HA 3.950 3.950 4.450 -0.500 RESID 24 (I): CA 56.690 56.690 60.194 -3.503 RESID 24 (I): CB 37.176 37.176 38.540 -1.364 RESID 24 (I): H 8.486 8.486 7.363 1.123 RESID 25 (C): CA 56.014 56.014 57.826 -1.812 RESID 25 (C): CB 27.273 27.273 26.540 0.733 RESID 26 (S): N 127.811 127.811 121.510 6.301 RESID 26 (S): HA 4.050 4.050 4.119 -0.069 RESID 26 (S): CA 58.170 58.170 58.802 -0.632 RESID 26 (S): CB 60.523 60.523 62.014 -1.491 RESID 26 (S): H 9.491 9.491 9.210 0.281 RESID 27 (Y): N 124.378 124.378 115.761 8.617 RESID 27 (Y): HA 4.525 4.525 4.081 0.444 RESID 27 (Y): CA 57.890 57.890 58.954 -1.064 RESID 27 (Y): CB 37.093 37.093 37.123 -0.030 RESID 27 (Y): H 9.389 9.389 8.407 0.982 RESID 28 (C): N 126.900 126.900 118.706 8.194 RESID 28 (C): CA 55.921 55.921 60.143 -4.222 RESID 28 (C): CB 30.198 30.198 28.061 2.137 RESID 28 (C): H 8.490 8.490 7.972 0.518 RESID 29 (G): N 113.271 113.271 103.652 9.619 RESID 29 (G): CA 43.348 43.348 43.936 -0.588 RESID 29 (G): H 7.792 7.792 7.090 0.702 RESID 30 (A): N 124.805 124.805 121.335 3.470 RESID 30 (A): HA 4.119 4.119 4.300 -0.181 RESID 30 (A): CA 51.140 51.140 51.244 -0.104 RESID 30 (A): CB 17.720 17.720 20.062 -2.342 RESID 30 (A): H 8.541 8.541 8.228 0.313 RESID 31 (T): N 118.352 118.352 118.197 0.155 RESID 31 (T): CA 58.082 58.082 64.665 -6.583 RESID 31 (T): CB 67.072 67.072 68.732 -1.660 RESID 31 (T): H 8.544 8.544 8.765 -0.221 RESID 32 (D): N 123.222 123.222 119.214 4.008 RESID 32 (D): HA 4.043 4.043 4.609 -0.566 RESID 32 (D): CA 53.149 53.149 55.112 -1.963 RESID 32 (D): CB 36.447 36.447 41.223 -4.776 RESID 32 (D): H 9.768 9.768 8.328 1.440 RESID 33 (D): N 116.889 116.889 118.474 -1.585 RESID 33 (D): CA 53.320 53.320 54.505 -1.185 RESID 33 (D): CB 43.190 43.190 43.084 0.106 RESID 33 (D): H 8.111 8.111 7.911 0.200 RESID 34 (H): N 110.849 110.849 119.383 -8.534 RESID 34 (H): CA 53.190 53.190 57.444 -4.254 RESID 34 (H): CB 37.770 37.770 30.921 6.849 RESID 34 (H): H 6.959 6.959 7.718 -0.759 RESID 35 (Y): N 117.529 117.529 125.520 -7.991 RESID 35 (Y): CA 54.137 54.137 56.967 -2.830 RESID 35 (Y): CB 37.567 37.567 41.311 -3.744 RESID 35 (Y): H 8.813 8.813 7.966 0.847 RESID 36 (S): N 121.984 121.984 118.621 3.363 RESID 36 (S): CA 57.520 57.520 60.129 -2.609 RESID 36 (S): CB 59.800 59.800 63.032 -3.232 RESID 36 (S): H 8.518 8.518 7.764 0.754 RESID 37 (R): N 119.707 119.707 118.041 1.666 RESID 37 (R): CA 51.671 51.671 56.154 -4.483 RESID 37 (R): CB 27.093 27.093 29.257 -2.164 RESID 37 (R): H 7.963 7.963 7.687 0.276 RESID 38 (H): N 125.394 125.394 118.642 6.752 RESID 38 (H): CA 56.276 56.276 56.478 -0.202 RESID 38 (H): H 7.443 7.443 7.854 -0.410 RESID 39 (C): HA 4.450 4.450 3.631 0.819 RESID 39 (C): CA 51.680 51.680 64.970 -13.290 RESID 39 (C): CB 28.240 28.240 25.496 2.744 RESID 40 (P): HA 4.310 4.310 4.289 0.021 RESID 40 (P): CA 60.440 60.440 64.380 -3.940 RESID 40 (P): CB 30.300 30.300 31.619 -1.319 RESID 41 (K): N 121.400 121.400 119.271 2.129 RESID 41 (K): HA 4.079 4.079 4.411 -0.332 RESID 41 (K): CA 53.680 53.680 54.479 -0.799 RESID 41 (K): CB 29.641 29.641 30.030 -0.389 RESID 41 (K): H 8.650 8.650 7.767 0.883 RESID 42 (A): N 122.096 122.096 122.086 0.010 RESID 42 (A): HA 3.519 3.519 4.484 -0.965 RESID 42 (A): CA 49.591 49.591 51.699 -2.108 RESID 42 (A): CB 16.456 16.456 20.229 -3.773 RESID 42 (A): H 7.201 7.201 7.410 -0.209 RESID 43 (I): N 119.646 119.646 121.022 -1.376 RESID 43 (I): HA 3.731 3.731 4.135 -0.404 RESID 43 (I): CA 57.966 57.966 60.776 -2.809 RESID 43 (I): CB 35.977 35.977 37.164 -1.187 RESID 43 (I): H 7.086 7.086 7.930 -0.844 RESID 44 (Q): N 125.541 125.541 117.753 7.788 RESID 44 (Q): HA 4.432 4.432 4.525 -0.093 RESID 44 (Q): CA 51.736 51.736 53.486 -1.750 RESID 44 (Q): CB 28.084 28.084 32.045 -3.961 RESID 44 (Q): H 7.980 7.980 7.634 0.346 RESID 45 (C): N 130.678 130.678 118.373 12.305 RESID 45 (C): HA 4.120 4.120 4.786 -0.666 RESID 45 (C): CA 57.330 57.330 56.401 0.929 RESID 45 (C): CB 28.000 28.000 30.337 -2.337 RESID 45 (C): H 8.353 8.353 8.207 0.146 RESID 46 (S): N 124.273 124.273 117.936 6.337 RESID 46 (S): HA 4.334 4.334 4.171 0.163 RESID 46 (S): CA 56.923 56.923 60.151 -3.228 RESID 46 (S): CB 60.400 60.400 63.320 -2.920 RESID 46 (S): H 8.466 8.466 8.544 -0.078 RESID 47 (K): N 127.929 127.929 119.666 8.263 RESID 47 (K): HA 4.360 4.360 4.012 0.348 RESID 47 (K): CA 56.320 56.320 57.772 -1.452 RESID 47 (K): CB 31.300 31.300 30.551 0.749 RESID 47 (K): H 9.720 9.720 8.948 0.772 RESID 48 (C): HA 4.590 4.590 4.660 -0.070 RESID 48 (C): CA 51.500 51.500 57.100 -5.600 RESID 48 (C): CB 28.100 28.100 31.041 -2.941 RESID 48 (C): H 8.600 8.600 7.832 0.768 RESID 49 (D): HA 4.710 4.710 4.712 -0.002 RESID 49 (D): CA 54.300 54.300 54.290 0.010 RESID 49 (D): CB 41.200 41.200 41.699 -0.499 RESID 49 (D): H 8.830 8.830 8.563 0.267 RESID 50 (E): N 118.700 118.700 117.279 1.421 RESID 50 (E): HA 4.295 4.295 4.905 -0.610 RESID 50 (E): CA 54.340 54.340 55.029 -0.689 RESID 50 (E): CB 28.500 28.500 33.211 -4.711 RESID 50 (E): H 8.226 8.226 7.796 0.430 RESID 51 (V): N 118.593 118.593 119.841 -1.248 RESID 51 (V): HA 4.273 4.273 4.203 0.070 RESID 51 (V): CA 59.380 59.380 62.633 -3.252 RESID 51 (V): CB 30.250 30.250 31.176 -0.926 RESID 51 (V): H 8.216 8.216 8.065 0.151 RESID 52 (G): N 110.908 110.908 108.106 2.802 RESID 52 (G): CA 42.690 42.690 44.887 -2.197 RESID 52 (G): H 8.630 8.630 7.521 1.109 RESID 53 (H): N 113.633 113.633 117.143 -3.510 RESID 53 (H): HA 4.590 4.590 4.048 0.542 RESID 53 (H): CA 52.450 52.450 57.275 -4.825 RESID 53 (H): CB 28.040 28.040 28.284 -0.244 RESID 53 (H): H 6.855 6.855 8.303 -1.448 RESID 54 (Y): N 115.154 115.154 117.965 -2.811 RESID 54 (Y): HA 4.170 4.170 4.753 -0.583 RESID 54 (Y): CA 53.800 53.800 56.620 -2.820 RESID 54 (Y): CB 36.629 36.629 38.932 -2.303 RESID 54 (Y): H 8.054 8.054 8.051 0.003 RESID 55 (R): N 126.509 126.509 121.860 4.649 RESID 55 (R): HA 3.599 3.599 3.962 -0.363 RESID 55 (R): CA 55.823 55.823 57.959 -2.136 RESID 55 (R): CB 26.221 26.221 30.453 -4.232 RESID 55 (R): H 8.490 8.490 8.872 -0.382 RESID 56 (S): N 116.450 116.450 118.224 -1.774 RESID 56 (S): CA 56.523 56.523 58.799 -2.276 RESID 56 (S): CB 62.261 62.261 62.157 0.104 RESID 56 (S): H 8.247 8.247 8.944 -0.697 RESID 57 (Q): N 124.678 124.678 114.690 9.988 RESID 57 (Q): HA 4.174 4.174 4.213 -0.039 RESID 57 (Q): CA 53.610 53.610 56.550 -2.940 RESID 57 (Q): CB 27.060 27.060 26.772 0.288 RESID 57 (Q): H 8.702 8.702 8.358 0.344 RESID 58 (C): N 126.577 126.577 115.460 11.117 RESID 58 (C): HA 4.416 4.416 3.542 0.874 RESID 58 (C): CA 55.001 55.001 59.235 -4.234 RESID 58 (C): CB 31.080 31.080 25.804 5.276 RESID 58 (C): H 7.694 7.694 8.166 -0.472 RESID 62 (W): CA 59.791 59.791 56.219 3.572 RESID 62 (W): CB 27.411 27.411 29.594 -2.183 RESID 63 (K): N 121.641 121.641 124.146 -2.505 RESID 63 (K): CA 52.372 52.372 56.229 -3.857 RESID 63 (K): CB 27.792 27.792 32.845 -5.053 RESID 63 (K): H 8.033 8.033 8.375 -0.342 RESID 64 (K): N 111.775 111.775 125.645 -13.870 RESID 64 (K): CA 53.743 53.743 55.026 -1.283 RESID 64 (K): H 8.104 8.104 8.437 -0.333 RESID 65 (V): N 122.037 122.037 123.673 -1.636 RESID 65 (V): HA 4.040 4.040 4.008 0.032 RESID 65 (V): CA 59.290 59.290 62.735 -3.445 RESID 65 (V): CB 29.411 29.411 32.442 -3.031 RESID 65 (V): H 8.306 8.306 8.324 -0.018 RESID 66 (Q): N 121.994 121.994 125.654 -3.660 RESID 66 (Q): CA 53.603 53.603 56.868 -3.265 RESID 66 (Q): CB 30.300 30.300 28.431 1.869 RESID 66 (Q): H 8.360 8.360 8.470 -0.110 RESID 67 (C): N 121.582 121.582 120.762 0.820 RESID 67 (C): HA 4.039 4.039 4.557 -0.518 RESID 67 (C): CA 59.215 59.215 59.307 -0.092 RESID 67 (C): CB 30.532 30.532 27.505 3.027 RESID 67 (C): H 8.032 8.032 8.229 -0.197 RESID 68 (T): HA 4.046 4.046 3.911 0.135 RESID 68 (T): CA 61.228 61.228 64.474 -3.245 RESID 68 (T): CB 65.371 65.371 68.486 -3.115 RESID 69 (L): N 124.335 124.335 119.100 5.235 RESID 69 (L): HA 4.382 4.382 4.351 0.031 RESID 69 (L): CA 54.429 54.429 56.262 -1.833 RESID 69 (L): CB 39.790 39.790 42.606 -2.816 RESID 69 (L): H 9.024 9.024 7.813 1.211 RESID 70 (C): N 118.876 118.876 117.446 1.430 RESID 70 (C): HA 4.336 4.336 4.700 -0.364 RESID 70 (C): CA 53.145 53.145 57.638 -4.493 RESID 70 (C): CB 29.863 29.863 29.676 0.187 RESID 70 (C): H 8.716 8.716 7.351 1.365 RESID 71 (K): N 122.961 122.961 120.965 1.996 RESID 71 (K): HA 4.167 4.167 4.008 0.159 RESID 71 (K): CA 53.835 53.835 56.990 -3.155 RESID 71 (K): CB 33.520 33.520 32.712 0.808 RESID 71 (K): H 8.505 8.505 8.433 0.072 RESID 74 (K): CA 56.238 56.238 57.055 -0.817 RESID 74 (K): CB 31.243 31.243 32.311 -1.068 RESID 75 (H): N 111.915 111.915 122.293 -10.378 RESID 75 (H): HA 4.460 4.460 4.540 -0.080 RESID 75 (H): CA 52.255 52.255 56.512 -4.257 RESID 75 (H): CB 28.700 28.700 30.790 -2.090 RESID 75 (H): H 6.732 6.732 8.486 -1.754 RESID 78 (E): N 118.980 118.980 120.310 -1.330 RESID 78 (E): HA 4.010 4.010 3.970 0.040 RESID 78 (E): CA 56.480 56.480 58.680 -2.200 RESID 78 (E): CB 34.350 34.350 27.811 6.539 RESID 78 (E): H 8.831 8.831 9.229 -0.398 RESID 81 (P): HA 4.280 4.280 4.284 -0.003 RESID 81 (P): CA 61.512 61.512 64.647 -3.135 RESID 81 (P): CB 29.514 29.514 31.976 -2.462 RESID 82 (S): N 116.172 116.172 113.042 3.130 RESID 82 (S): HA 4.105 4.105 4.264 -0.159 RESID 82 (S): CA 58.317 58.317 58.461 -0.144 RESID 82 (S): CB 60.104 60.104 63.225 -3.121 RESID 82 (S): H 8.684 8.684 8.470 0.214 RESID 83 (I): N 118.847 118.847 116.244 2.603 RESID 83 (I): CA 59.168 59.168 59.088 0.080 RESID 83 (I): CB 38.482 38.482 39.914 -1.432 RESID 83 (I): H 7.424 7.424 7.040 0.384 RESID 84 (W): N 115.140 115.140 121.443 -6.303 RESID 84 (W): CA 54.593 54.593 56.777 -2.184 RESID 84 (W): CB 25.868 25.868 30.972 -5.104 RESID 84 (W): H 8.131 8.131 8.149 -0.018 RESID 85 (R): N 118.936 118.936 121.981 -3.045 RESID 85 (R): CA 51.218 51.218 55.761 -4.543 RESID 85 (R): CB 29.330 29.330 33.298 -3.968 RESID 85 (R): H 7.884 7.884 8.519 -0.635 RESID 86 (A): HA 3.970 3.970 4.077 -0.107 RESID 86 (A): CA 50.020 50.020 53.033 -3.013 RESID 86 (A): CB 16.400 16.400 17.992 -1.592 RESID 87 (Y): N 117.965 117.965 116.129 1.836 RESID 87 (Y): HA 4.456 4.456 4.449 0.007 RESID 87 (Y): CA 54.928 54.928 58.197 -3.268 RESID 87 (Y): CB 40.012 40.012 38.864 1.148 RESID 87 (Y): H 7.733 7.733 7.608 0.125 RESID 89 (L): CA 55.641 55.641 54.960 0.681 RESID 89 (L): CB 36.799 36.799 42.328 -5.529 RESID 90 (V): N 118.969 118.969 122.192 -3.223 RESID 90 (V): CA 59.110 59.110 61.742 -2.632 RESID 90 (V): CB 30.127 30.127 31.838 -1.711 RESID 90 (V): H 8.944 8.944 8.394 0.550 RESID 91 (D): N 127.947 127.947 120.518 7.429 RESID 91 (D): CA 49.968 49.968 55.230 -5.262 RESID 91 (D): CB 38.862 38.862 41.158 -2.296 RESID 91 (D): H 8.320 8.320 8.414 -0.094 RESID 92 (D): CA 52.018 52.018 53.531 -1.513 RESID 92 (D): CB 38.447 38.447 42.112 -3.665 RESID 93 (N): N 118.727 118.727 120.747 -2.020 RESID 93 (N): CA 51.153 51.153 52.752 -1.599 RESID 93 (N): CB 36.371 36.371 40.450 -4.079 RESID 93 (N): H 8.396 8.396 8.373 0.023 RESID 94 (E): N 120.824 120.824 121.215 -0.391 RESID 94 (E): CA 54.389 54.389 56.026 -1.637 RESID 94 (E): CB 27.270 27.270 30.445 -3.175 RESID 94 (E): H 8.266 8.266 8.590 -0.324 RESID 95 (K): N 121.079 121.079 123.307 -2.228 RESID 95 (K): HA 4.156 4.156 4.469 -0.313 RESID 95 (K): CA 53.841 53.841 55.486 -1.645 RESID 95 (K): CB 30.173 30.173 33.662 -3.489 RESID 95 (K): H 8.055 8.055 8.259 -0.204 RESID 96 (A): N 124.103 124.103 124.494 -0.391 RESID 96 (A): HA 4.202 4.202 4.384 -0.182 RESID 96 (A): CA 49.727 49.727 51.730 -2.003 RESID 96 (A): CB 16.752 16.752 19.102 -2.350 RESID 96 (A): H 8.053 8.053 8.395 -0.342 RESID 97 (K): N 121.893 121.893 121.010 0.883 RESID 97 (K): HA 4.885 4.885 4.287 0.598 RESID 97 (K): CA 51.459 51.459 55.480 -4.021 RESID 97 (K): H 8.091 8.091 8.308 -0.217 RESID 98 (P): HA 4.436 4.436 4.410 0.026 RESID 98 (P): CA 60.025 60.025 63.010 -2.985 RESID 98 (P): CB 29.542 29.542 32.067 -2.525 RESID 99 (K): N 121.497 121.497 122.528 -1.031 RESID 99 (K): HA 4.365 4.365 4.188 0.177 RESID 99 (K): CA 52.659 52.659 56.666 -4.007 RESID 99 (K): CB 31.973 31.973 32.699 -0.726 RESID 99 (K): H 8.241 8.241 8.207 0.034 RESID 102 (P): HA 4.267 4.267 4.184 0.083 RESID 102 (P): CA 61.403 61.403 63.250 -1.847 RESID 102 (P): CB 29.457 29.457 31.639 -2.182 RESID 103 (F): N 118.755 118.755 118.379 0.376 RESID 103 (F): CA 56.059 56.059 56.840 -0.781 RESID 103 (F): H 8.675 8.675 7.325 1.350 RESID 105 (T): HA 4.630 4.630 4.556 0.074 RESID 105 (T): CA 59.356 59.356 62.095 -2.739 RESID 105 (T): CB 67.299 67.299 69.670 -2.371 RESID 106 (I): N 124.035 124.035 124.135 -0.100 RESID 106 (I): HA 4.631 4.631 4.114 0.517 RESID 106 (I): CA 57.730 57.730 61.261 -3.531 RESID 106 (I): CB 36.907 36.907 38.641 -1.734 RESID 106 (I): H 7.833 7.833 8.272 -0.439 RESID 107 (Y): N 118.339 118.339 123.632 -5.293 RESID 107 (Y): HA 4.540 4.540 5.194 -0.654 RESID 107 (Y): CA 55.828 55.828 56.002 -0.174 RESID 107 (Y): CB 37.240 37.240 40.465 -3.225 RESID 107 (Y): H 8.925 8.925 7.730 1.195 RESID 108 (C): N 130.380 130.380 121.993 8.387 RESID 108 (C): HA 4.120 4.120 4.839 -0.719 RESID 108 (C): CA 55.950 55.950 57.049 -1.099 RESID 108 (C): CB 27.900 27.900 28.559 -0.659 RESID 108 (C): H 8.335 8.335 8.793 -0.458 RESID 109 (Y): N 126.618 126.618 121.109 5.509 RESID 109 (Y): HA 4.400 4.400 4.376 0.024 RESID 109 (Y): CA 56.270 56.270 59.676 -3.406 RESID 109 (Y): CB 34.500 34.500 37.127 -2.627 RESID 109 (Y): H 8.011 8.011 8.757 -0.746 RESID 110 (N): N 125.398 125.398 119.618 5.780 RESID 110 (N): HA 4.802 4.802 4.322 0.480 RESID 110 (N): CA 53.569 53.569 55.507 -1.938 RESID 110 (N): CB 37.922 37.922 37.785 0.137 RESID 110 (N): H 9.284 9.284 8.266 1.018 RESID 111 (C): N 118.921 118.921 115.181 3.740 RESID 111 (C): HA 4.910 4.910 4.830 0.080 RESID 111 (C): CA 55.986 55.986 57.813 -1.827 RESID 111 (C): CB 30.172 30.172 28.275 1.897 RESID 111 (C): H 9.171 9.171 7.644 1.527 RESID 112 (G): N 114.064 114.064 111.150 2.914 RESID 112 (G): CA 43.281 43.281 45.161 -1.880 RESID 112 (G): H 7.840 7.840 7.803 0.037 RESID 113 (G): N 112.541 112.541 109.229 3.312 RESID 113 (G): CA 41.193 41.193 44.606 -3.413 RESID 113 (G): H 9.023 9.023 8.360 0.663 RESID 114 (K): N 119.130 119.130 119.425 -0.295 RESID 114 (K): HA 4.260 4.260 4.465 -0.205 RESID 114 (K): CA 52.750 52.750 57.265 -4.515 RESID 114 (K): CB 31.680 31.680 33.076 -1.396 RESID 114 (K): H 8.200 8.200 8.612 -0.412 RESID 115 (G): N 108.864 108.864 107.392 1.472 RESID 115 (G): CA 43.073 43.073 45.167 -2.094 RESID 115 (G): H 8.501 8.501 8.011 0.490 RESID 116 (H): N 113.173 113.173 118.809 -5.636 RESID 116 (H): HA 4.431 4.431 4.688 -0.257 RESID 116 (H): CA 52.400 52.400 56.208 -3.808 RESID 116 (H): CB 27.530 27.530 30.649 -3.119 RESID 116 (H): H 6.665 6.665 8.226 -1.561 RESID 117 (F): N 116.353 116.353 122.671 -6.318 RESID 117 (F): HA 4.680 4.680 4.815 -0.135 RESID 117 (F): CA 54.084 54.084 56.794 -2.710 RESID 117 (F): CB 38.264 38.264 39.361 -1.097 RESID 117 (F): H 8.529 8.529 7.432 1.097 RESID 118 (G): N 108.977 108.977 110.441 -1.464 RESID 118 (G): CA 45.361 45.361 46.822 -1.461 RESID 118 (G): H 8.870 8.870 8.344 0.526 RESID 119 (D): N 117.997 117.997 119.512 -1.515 RESID 119 (D): HA 4.344 4.344 4.315 0.029 RESID 119 (D): CA 53.504 53.504 56.082 -2.578 RESID 119 (D): CB 37.810 37.810 40.789 -2.979 RESID 119 (D): H 7.892 7.892 8.035 -0.143 RESID 120 (D): N 116.782 116.782 116.694 0.088 RESID 120 (D): HA 4.855 4.855 4.665 0.190 RESID 120 (D): CA 50.685 50.685 54.347 -3.662 RESID 120 (D): CB 40.199 40.199 42.587 -2.388 RESID 120 (D): H 7.730 7.730 7.650 0.080 RESID 121 (C): N 125.836 125.836 119.802 6.034 RESID 121 (C): HA 4.780 4.780 4.426 0.354 RESID 121 (C): CA 56.067 56.067 59.367 -3.300 RESID 121 (C): CB 28.200 28.200 27.785 0.415 RESID 121 (C): H 7.667 7.667 8.004 -0.337 N HA C CA CB H RESID 4 (A): -4.819 0.076 ----- -6.116 -1.333 -0.477 RESID 5 (P): ----- 0.080 ----- -4.082 -1.932 ----- RESID 6 (K): 3.965 0.239 ----- -5.758 0.674 -0.533 RESID 7 (C): 13.272 -0.703 ----- -0.769 -3.181 0.113 RESID 8 (N): 7.945 0.160 ----- -3.148 -3.415 -0.073 RESID 9 (N): 5.405 0.008 ----- 1.140 -2.158 2.219 RESID 10 (C): -1.059 0.466 ----- -3.598 1.670 0.534 RESID 11 (S): 0.162 -0.418 ----- 1.209 -4.657 -0.429 RESID 12 (Q): -1.548 -0.121 ----- -2.405 -2.642 0.500 RESID 13 (R): -4.978 0.237 ----- -5.054 2.587 -0.291 RESID 14 (G): 1.261 ----- ----- -2.099 ----- 0.505 RESID 15 (H): -4.461 -0.271 ----- -0.819 -1.782 -0.704 RESID 16 (L): -2.436 0.182 ----- -4.212 -0.624 0.499 RESID 17 (K): 1.151 0.802 ----- -1.864 -1.665 0.037 RESID 18 (K): 2.729 -0.064 ----- -2.762 -3.387 0.099 RESID 19 (D): -2.464 0.080 ----- -5.923 -1.915 -0.237 RESID 20 (C): 2.526 -0.280 ----- -3.591 2.603 -0.922 RESID 21 (P): ----- ----- ----- -4.185 -0.717 ----- RESID 22 (H): 4.432 ----- ----- -2.629 -4.897 0.520 RESID 23 (I): -2.333 -0.213 ----- -4.050 -1.647 0.096 RESID 24 (I): 9.199 -0.500 ----- -3.503 -1.364 1.123 RESID 25 (C): ----- ----- ----- -1.812 0.733 ----- RESID 26 (S): 6.301 -0.069 ----- -0.632 -1.491 0.281 RESID 27 (Y): 8.617 0.444 ----- -1.064 -0.030 0.982 RESID 28 (C): 8.194 ----- ----- -4.222 2.137 0.518 RESID 29 (G): 9.619 ----- ----- -0.588 ----- 0.702 RESID 30 (A): 3.470 -0.181 ----- -0.104 -2.342 0.313 RESID 31 (T): 0.155 ----- ----- -6.583 -1.660 -0.221 RESID 32 (D): 4.008 -0.566 ----- -1.963 -4.776 1.440 RESID 33 (D): -1.585 ----- ----- -1.185 0.106 0.200 RESID 34 (H): -8.534 ----- ----- -4.254 6.849 -0.759 RESID 35 (Y): -7.991 ----- ----- -2.830 -3.744 0.847 RESID 36 (S): 3.363 ----- ----- -2.609 -3.232 0.754 RESID 37 (R): 1.666 ----- ----- -4.483 -2.164 0.276 RESID 38 (H): 6.752 ----- ----- -0.202 ----- -0.410 RESID 39 (C): ----- 0.819 ----- -13.290 2.744 ----- RESID 40 (P): ----- 0.021 ----- -3.940 -1.319 ----- RESID 41 (K): 2.129 -0.332 ----- -0.799 -0.389 0.883 RESID 42 (A): 0.010 -0.965 ----- -2.108 -3.773 -0.209 RESID 43 (I): -1.376 -0.404 ----- -2.809 -1.187 -0.844 RESID 44 (Q): 7.788 -0.093 ----- -1.750 -3.961 0.346 RESID 45 (C): 12.305 -0.666 ----- 0.929 -2.337 0.146 RESID 46 (S): 6.337 0.163 ----- -3.228 -2.920 -0.078 RESID 47 (K): 8.263 0.348 ----- -1.452 0.749 0.772 RESID 48 (C): ----- -0.070 ----- -5.600 -2.941 0.768 RESID 49 (D): ----- -0.002 ----- 0.010 -0.499 0.267 RESID 50 (E): 1.421 -0.610 ----- -0.689 -4.711 0.430 RESID 51 (V): -1.248 0.070 ----- -3.252 -0.926 0.151 RESID 52 (G): 2.802 ----- ----- -2.197 ----- 1.109 RESID 53 (H): -3.510 0.542 ----- -4.825 -0.244 -1.448 RESID 54 (Y): -2.811 -0.583 ----- -2.820 -2.303 0.003 RESID 55 (R): 4.649 -0.363 ----- -2.136 -4.232 -0.382 RESID 56 (S): -1.774 ----- ----- -2.276 0.104 -0.697 RESID 57 (Q): 9.988 -0.039 ----- -2.940 0.288 0.344 RESID 58 (C): 11.117 0.874 ----- -4.234 5.276 -0.472 RESID 62 (W): ----- ----- ----- 3.572 -2.183 ----- RESID 63 (K): -2.505 ----- ----- -3.857 -5.053 -0.342 RESID 64 (K): -13.870 ----- ----- -1.283 ----- -0.333 RESID 65 (V): -1.636 0.032 ----- -3.445 -3.031 -0.018 RESID 66 (Q): -3.660 ----- ----- -3.265 1.869 -0.110 RESID 67 (C): 0.820 -0.518 ----- -0.092 3.027 -0.197 RESID 68 (T): ----- 0.135 ----- -3.245 -3.115 ----- RESID 69 (L): 5.235 0.031 ----- -1.833 -2.816 1.211 RESID 70 (C): 1.430 -0.364 ----- -4.493 0.187 1.365 RESID 71 (K): 1.996 0.159 ----- -3.155 0.808 0.072 RESID 74 (K): ----- ----- ----- -0.817 -1.068 ----- RESID 75 (H): -10.378 -0.080 ----- -4.257 -2.090 -1.754 RESID 78 (E): -1.330 0.040 ----- -2.200 6.539 -0.398 RESID 81 (P): ----- -0.003 ----- -3.135 -2.462 ----- RESID 82 (S): 3.130 -0.159 ----- -0.144 -3.121 0.214 RESID 83 (I): 2.603 ----- ----- 0.080 -1.432 0.384 RESID 84 (W): -6.303 ----- ----- -2.184 -5.104 -0.018 RESID 85 (R): -3.045 ----- ----- -4.543 -3.968 -0.635 RESID 86 (A): ----- -0.107 ----- -3.013 -1.592 ----- RESID 87 (Y): 1.836 0.007 ----- -3.268 1.148 0.125 RESID 89 (L): ----- ----- ----- 0.681 -5.529 ----- RESID 90 (V): -3.223 ----- ----- -2.632 -1.711 0.550 RESID 91 (D): 7.429 ----- ----- -5.262 -2.296 -0.094 RESID 92 (D): ----- ----- ----- -1.513 -3.665 ----- RESID 93 (N): -2.020 ----- ----- -1.599 -4.079 0.023 RESID 94 (E): -0.391 ----- ----- -1.637 -3.175 -0.324 RESID 95 (K): -2.228 -0.313 ----- -1.645 -3.489 -0.204 RESID 96 (A): -0.391 -0.182 ----- -2.003 -2.350 -0.342 RESID 97 (K): 0.883 0.598 ----- -4.021 ----- -0.217 RESID 98 (P): ----- 0.026 ----- -2.985 -2.525 ----- RESID 99 (K): -1.031 0.177 ----- -4.007 -0.726 0.034 RESID 102 (P): ----- 0.083 ----- -1.847 -2.182 ----- RESID 103 (F): 0.376 ----- ----- -0.781 ----- 1.350 RESID 105 (T): ----- 0.074 ----- -2.739 -2.371 ----- RESID 106 (I): -0.100 0.517 ----- -3.531 -1.734 -0.439 RESID 107 (Y): -5.293 -0.654 ----- -0.174 -3.225 1.195 RESID 108 (C): 8.387 -0.719 ----- -1.099 -0.659 -0.458 RESID 109 (Y): 5.509 0.024 ----- -3.406 -2.627 -0.746 RESID 110 (N): 5.780 0.480 ----- -1.938 0.137 1.018 RESID 111 (C): 3.740 0.080 ----- -1.827 1.897 1.527 RESID 112 (G): 2.914 ----- ----- -1.880 ----- 0.037 RESID 113 (G): 3.312 ----- ----- -3.413 ----- 0.663 RESID 114 (K): -0.295 -0.205 ----- -4.515 -1.396 -0.412 RESID 115 (G): 1.472 ----- ----- -2.094 ----- 0.490 RESID 116 (H): -5.636 -0.257 ----- -3.808 -3.119 -1.561 RESID 117 (F): -6.318 -0.135 ----- -2.710 -1.097 1.097 RESID 118 (G): -1.464 ----- ----- -1.461 ----- 0.526 RESID 119 (D): -1.515 0.029 ----- -2.578 -2.979 -0.143 RESID 120 (D): 0.088 0.190 ----- -3.662 -2.388 0.080 RESID 121 (C): 6.034 0.354 ----- -3.300 0.415 -0.337 DATA CS_STAT_INFO N RMS: 5.220 ppm Count: 89 Average Difference: -1.253 +/- 5.097 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 86 Average Difference: 0.021 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.293 ppm Count: 106 Average Difference: 2.607 +/- 2.021 ppm DATA CS_STAT_INFO CB RMS: 2.777 ppm Count: 95 Average Difference: 1.455 +/- 2.378 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 91 Average Difference: -0.129 +/- 0.687 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 124.887 0.466 RESID 3 (A): HA 4.195 4.195 4.538 -0.343 RESID 3 (A): CA 49.578 49.578 51.918 -2.340 RESID 3 (A): CB 16.811 16.811 18.962 -2.151 RESID 3 (A): H 8.182 8.182 8.668 -0.486 RESID 4 (A): N 124.707 124.707 129.354 -4.647 RESID 4 (A): HA 4.460 4.460 4.269 0.191 RESID 4 (A): CA 47.760 47.760 53.118 -5.358 RESID 4 (A): CB 15.798 15.798 17.416 -1.618 RESID 4 (A): H 8.151 8.151 8.996 -0.845 RESID 5 (P): HA 4.470 4.470 4.389 0.081 RESID 5 (P): CA 59.320 59.320 63.302 -3.982 RESID 5 (P): CB 29.800 29.800 31.906 -2.106 RESID 6 (K): N 121.400 121.400 118.950 2.450 RESID 6 (K): HA 4.263 4.263 3.972 0.291 RESID 6 (K): CA 52.630 52.630 57.848 -5.218 RESID 6 (K): CB 32.000 32.000 31.582 0.418 RESID 6 (K): H 8.230 8.230 8.672 -0.442 RESID 7 (C): N 128.995 128.995 115.947 13.048 RESID 7 (C): HA 4.114 4.114 4.869 -0.755 RESID 7 (C): CA 57.020 57.020 56.648 0.372 RESID 7 (C): CB 27.720 27.720 30.589 -2.869 RESID 7 (C): H 8.354 8.354 8.140 0.214 RESID 8 (N): N 127.325 127.325 122.439 4.886 RESID 8 (N): HA 4.705 4.705 4.563 0.142 RESID 8 (N): CA 51.910 51.910 55.443 -3.533 RESID 8 (N): CB 35.930 35.930 38.728 -2.798 RESID 8 (N): H 8.659 8.659 8.799 -0.140 RESID 9 (N): N 122.394 122.394 116.903 5.491 RESID 9 (N): HA 4.800 4.800 4.730 0.070 RESID 9 (N): CA 53.312 53.312 53.883 -0.571 RESID 9 (N): CB 37.875 37.875 39.343 -1.468 RESID 9 (N): H 9.861 9.861 7.844 2.017 RESID 10 (C): N 117.508 117.508 121.541 -4.033 RESID 10 (C): HA 4.705 4.705 4.633 0.072 RESID 10 (C): CA 56.350 56.350 57.152 -0.802 RESID 10 (C): CB 29.540 29.540 26.553 2.987 RESID 10 (C): H 8.814 8.814 8.001 0.813 RESID 11 (S): N 115.934 115.934 119.123 -3.189 RESID 11 (S): HA 4.150 4.150 4.126 0.024 RESID 11 (S): CA 58.769 58.769 59.773 -1.004 RESID 11 (S): CB 59.635 59.635 62.821 -3.186 RESID 11 (S): H 7.821 7.821 7.899 -0.078 RESID 12 (Q): N 120.325 120.325 121.766 -1.441 RESID 12 (Q): HA 4.361 4.361 4.392 -0.031 RESID 12 (Q): CA 52.870 52.870 54.153 -1.283 RESID 12 (Q): CB 27.913 27.913 33.068 -5.155 RESID 12 (Q): H 8.311 8.311 7.990 0.321 RESID 13 (R): N 118.657 118.657 121.421 -2.764 RESID 13 (R): HA 4.368 4.368 4.305 0.063 RESID 13 (R): CA 53.030 53.030 55.956 -2.926 RESID 13 (R): CB 32.300 32.300 30.379 1.921 RESID 13 (R): H 8.430 8.430 8.471 -0.041 RESID 14 (G): N 107.015 107.015 110.660 -3.645 RESID 14 (G): CA 42.730 42.730 45.174 -2.444 RESID 14 (G): H 8.706 8.706 8.857 -0.150 RESID 15 (H): N 113.397 113.397 118.994 -5.597 RESID 15 (H): HA 4.600 4.600 4.936 -0.336 RESID 15 (H): CA 52.436 52.436 53.495 -1.059 RESID 15 (H): CB 27.887 27.887 28.986 -1.099 RESID 15 (H): H 6.998 6.998 7.813 -0.815 RESID 16 (L): N 117.239 117.239 120.601 -3.362 RESID 16 (L): HA 4.585 4.585 4.431 0.154 RESID 16 (L): CA 50.529 50.529 54.510 -3.981 RESID 16 (L): CB 42.196 42.196 42.659 -0.463 RESID 16 (L): H 8.614 8.614 7.959 0.655 RESID 17 (K): N 122.561 122.561 121.307 1.254 RESID 17 (K): HA 4.780 4.780 3.996 0.784 RESID 17 (K): CA 57.764 57.764 59.804 -2.040 RESID 17 (K): CB 29.801 29.801 31.615 -1.814 RESID 17 (K): H 8.681 8.681 8.642 0.039 RESID 18 (K): N 117.626 117.626 113.006 4.620 RESID 18 (K): HA 4.104 4.104 4.172 -0.068 RESID 18 (K): CA 55.819 55.819 58.361 -2.542 RESID 18 (K): CB 28.755 28.755 31.990 -3.235 RESID 18 (K): H 8.320 8.320 8.116 0.204 RESID 19 (D): N 118.071 118.071 119.453 -1.382 RESID 19 (D): HA 4.850 4.850 4.739 0.111 RESID 19 (D): CA 50.832 50.832 55.202 -4.370 RESID 19 (D): CB 39.900 39.900 41.757 -1.857 RESID 19 (D): H 7.770 7.770 7.718 0.052 RESID 20 (C): N 123.265 123.265 120.708 2.557 RESID 20 (C): HA 3.702 3.702 4.355 -0.653 RESID 20 (C): CA 59.556 59.556 57.544 2.013 RESID 20 (C): CB 28.496 28.496 28.611 -0.115 RESID 20 (C): H 7.275 7.275 7.778 -0.503 RESID 21 (P): CA 58.900 58.900 62.417 -3.517 RESID 21 (P): CB 30.720 30.720 32.188 -1.468 RESID 22 (H): N 121.576 121.576 118.486 3.090 RESID 22 (H): CA 52.484 52.484 56.156 -3.672 RESID 22 (H): CB 27.833 27.833 30.434 -2.601 RESID 22 (H): H 7.882 7.882 8.020 -0.138 RESID 23 (I): N 117.100 117.100 122.966 -5.866 RESID 23 (I): HA 4.170 4.170 3.991 0.179 RESID 23 (I): CA 57.420 57.420 62.515 -5.095 RESID 23 (I): CB 36.980 36.980 38.319 -1.339 RESID 23 (I): H 8.660 8.660 8.449 0.211 RESID 24 (I): N 126.524 126.524 116.836 9.688 RESID 24 (I): HA 3.950 3.950 3.572 0.378 RESID 24 (I): CA 56.690 56.690 63.731 -7.041 RESID 24 (I): CB 37.176 37.176 37.495 -0.319 RESID 24 (I): H 8.486 8.486 8.214 0.272 RESID 25 (C): CA 56.014 56.014 58.243 -2.229 RESID 25 (C): CB 27.273 27.273 28.500 -1.227 RESID 26 (S): N 127.811 127.811 122.913 4.898 RESID 26 (S): HA 4.050 4.050 4.122 -0.071 RESID 26 (S): CA 58.170 58.170 59.733 -1.563 RESID 26 (S): CB 60.523 60.523 61.731 -1.208 RESID 26 (S): H 9.491 9.491 8.877 0.614 RESID 27 (Y): N 124.378 124.378 116.555 7.823 RESID 27 (Y): HA 4.525 4.525 4.150 0.375 RESID 27 (Y): CA 57.890 57.890 59.432 -1.542 RESID 27 (Y): CB 37.093 37.093 37.210 -0.117 RESID 27 (Y): H 9.389 9.389 8.375 1.014 RESID 28 (C): N 126.900 126.900 117.887 9.013 RESID 28 (C): CA 55.921 55.921 58.496 -2.575 RESID 28 (C): CB 30.198 30.198 30.386 -0.188 RESID 28 (C): H 8.490 8.490 7.266 1.224 RESID 29 (G): N 113.271 113.271 108.828 4.443 RESID 29 (G): CA 43.348 43.348 45.280 -1.932 RESID 29 (G): H 7.792 7.792 8.320 -0.528 RESID 30 (A): N 124.805 124.805 123.319 1.486 RESID 30 (A): HA 4.119 4.119 4.501 -0.382 RESID 30 (A): CA 51.140 51.140 51.382 -0.242 RESID 30 (A): CB 17.720 17.720 20.325 -2.605 RESID 30 (A): H 8.541 8.541 8.479 0.062 RESID 31 (T): N 118.352 118.352 114.938 3.414 RESID 31 (T): CA 58.082 58.082 63.910 -5.828 RESID 31 (T): CB 67.072 67.072 69.336 -2.264 RESID 31 (T): H 8.544 8.544 7.624 0.920 RESID 32 (D): N 123.222 123.222 122.626 0.596 RESID 32 (D): HA 4.043 4.043 4.236 -0.193 RESID 32 (D): CA 53.149 53.149 56.754 -3.605 RESID 32 (D): CB 36.447 36.447 40.712 -4.266 RESID 32 (D): H 9.768 9.768 8.817 0.951 RESID 33 (D): N 116.889 116.889 122.285 -5.396 RESID 33 (D): CA 53.320 53.320 53.450 -0.130 RESID 33 (D): CB 43.190 43.190 40.158 3.032 RESID 33 (D): H 8.111 8.111 8.120 -0.009 RESID 34 (H): N 110.849 110.849 121.619 -10.770 RESID 34 (H): CA 53.190 53.190 56.340 -3.150 RESID 34 (H): CB 37.770 37.770 31.752 6.019 RESID 34 (H): H 6.959 6.959 7.602 -0.643 RESID 35 (Y): N 117.529 117.529 123.436 -5.907 RESID 35 (Y): CA 54.137 54.137 56.801 -2.664 RESID 35 (Y): CB 37.567 37.567 41.702 -4.135 RESID 35 (Y): H 8.813 8.813 8.086 0.727 RESID 36 (S): N 121.984 121.984 119.045 2.939 RESID 36 (S): CA 57.520 57.520 59.723 -2.203 RESID 36 (S): CB 59.800 59.800 63.239 -3.438 RESID 36 (S): H 8.518 8.518 7.636 0.882 RESID 37 (R): N 119.707 119.707 119.874 -0.167 RESID 37 (R): CA 51.671 51.671 58.041 -6.370 RESID 37 (R): CB 27.093 27.093 30.207 -3.115 RESID 37 (R): H 7.963 7.963 7.887 0.076 RESID 38 (H): N 125.394 125.394 115.616 9.778 RESID 38 (H): CA 56.276 56.276 57.488 -1.212 RESID 38 (H): H 7.443 7.443 7.720 -0.277 RESID 39 (C): HA 4.450 4.450 4.233 0.217 RESID 39 (C): CA 51.680 51.680 63.855 -12.175 RESID 39 (C): CB 28.240 28.240 25.369 2.871 RESID 40 (P): HA 4.310 4.310 4.397 -0.087 RESID 40 (P): CA 60.440 60.440 64.982 -4.542 RESID 40 (P): CB 30.300 30.300 31.639 -1.339 RESID 41 (K): N 121.400 121.400 118.687 2.713 RESID 41 (K): HA 4.079 4.079 4.145 -0.066 RESID 41 (K): CA 53.680 53.680 57.722 -4.042 RESID 41 (K): CB 29.641 29.641 31.291 -1.651 RESID 41 (K): H 8.650 8.650 7.496 1.154 RESID 42 (A): N 122.096 122.096 120.934 1.162 RESID 42 (A): HA 3.519 3.519 4.359 -0.840 RESID 42 (A): CA 49.591 49.591 53.466 -3.875 RESID 42 (A): CB 16.456 16.456 19.620 -3.164 RESID 42 (A): H 7.201 7.201 7.700 -0.499 RESID 43 (I): N 119.646 119.646 120.566 -0.920 RESID 43 (I): HA 3.731 3.731 4.292 -0.561 RESID 43 (I): CA 57.966 57.966 60.573 -2.607 RESID 43 (I): CB 35.977 35.977 36.432 -0.455 RESID 43 (I): H 7.086 7.086 7.355 -0.269 RESID 44 (Q): N 125.541 125.541 118.471 7.070 RESID 44 (Q): HA 4.432 4.432 4.709 -0.277 RESID 44 (Q): CA 51.736 51.736 55.216 -3.480 RESID 44 (Q): CB 28.084 28.084 31.350 -3.266 RESID 44 (Q): H 7.980 7.980 7.589 0.391 RESID 45 (C): N 130.678 130.678 119.229 11.449 RESID 45 (C): HA 4.120 4.120 4.882 -0.762 RESID 45 (C): CA 57.330 57.330 56.969 0.361 RESID 45 (C): CB 28.000 28.000 31.995 -3.995 RESID 45 (C): H 8.353 8.353 8.159 0.194 RESID 46 (S): N 124.273 124.273 116.435 7.838 RESID 46 (S): HA 4.334 4.334 4.348 -0.014 RESID 46 (S): CA 56.923 56.923 60.886 -3.963 RESID 46 (S): CB 60.400 60.400 63.412 -3.012 RESID 46 (S): H 8.466 8.466 8.614 -0.148 RESID 47 (K): N 127.929 127.929 121.872 6.057 RESID 47 (K): HA 4.360 4.360 4.312 0.048 RESID 47 (K): CA 56.320 56.320 56.873 -0.553 RESID 47 (K): CB 31.300 31.300 33.171 -1.871 RESID 47 (K): H 9.720 9.720 8.513 1.207 RESID 48 (C): HA 4.590 4.590 4.790 -0.200 RESID 48 (C): CA 51.500 51.500 56.444 -4.944 RESID 48 (C): CB 28.100 28.100 31.136 -3.036 RESID 48 (C): H 8.600 8.600 7.693 0.907 RESID 49 (D): HA 4.710 4.710 4.582 0.128 RESID 49 (D): CA 54.300 54.300 54.270 0.030 RESID 49 (D): CB 41.200 41.200 41.693 -0.493 RESID 49 (D): H 8.830 8.830 8.456 0.374 RESID 50 (E): N 118.700 118.700 113.174 5.526 RESID 50 (E): HA 4.295 4.295 3.988 0.307 RESID 50 (E): CA 54.340 54.340 57.996 -3.656 RESID 50 (E): CB 28.500 28.500 28.341 0.159 RESID 50 (E): H 8.226 8.226 8.811 -0.585 RESID 51 (V): N 118.593 118.593 112.619 5.974 RESID 51 (V): HA 4.273 4.273 4.364 -0.091 RESID 51 (V): CA 59.380 59.380 60.463 -1.083 RESID 51 (V): CB 30.250 30.250 34.632 -4.382 RESID 51 (V): H 8.216 8.216 7.141 1.075 RESID 52 (G): N 110.908 110.908 110.473 0.435 RESID 52 (G): CA 42.690 42.690 43.390 -0.700 RESID 52 (G): H 8.630 8.630 8.198 0.432 RESID 53 (H): N 113.633 113.633 120.008 -6.375 RESID 53 (H): HA 4.590 4.590 4.358 0.232 RESID 53 (H): CA 52.450 52.450 56.476 -4.026 RESID 53 (H): CB 28.040 28.040 28.095 -0.055 RESID 53 (H): H 6.855 6.855 8.601 -1.746 RESID 54 (Y): N 115.154 115.154 121.838 -6.684 RESID 54 (Y): HA 4.170 4.170 4.647 -0.477 RESID 54 (Y): CA 53.800 53.800 56.341 -2.541 RESID 54 (Y): CB 36.629 36.629 41.829 -5.200 RESID 54 (Y): H 8.054 8.054 8.334 -0.280 RESID 55 (R): N 126.509 126.509 122.729 3.780 RESID 55 (R): HA 3.599 3.599 4.157 -0.558 RESID 55 (R): CA 55.823 55.823 57.688 -1.865 RESID 55 (R): CB 26.221 26.221 29.844 -3.623 RESID 55 (R): H 8.490 8.490 8.861 -0.371 RESID 56 (S): N 116.450 116.450 111.635 4.815 RESID 56 (S): CA 56.523 56.523 60.910 -4.387 RESID 56 (S): CB 62.261 62.261 62.619 -0.358 RESID 56 (S): H 8.247 8.247 8.775 -0.528 RESID 57 (Q): N 124.678 124.678 119.890 4.788 RESID 57 (Q): HA 4.174 4.174 4.425 -0.251 RESID 57 (Q): CA 53.610 53.610 58.079 -4.469 RESID 57 (Q): CB 27.060 27.060 29.963 -2.903 RESID 57 (Q): H 8.702 8.702 7.681 1.021 RESID 58 (C): N 126.577 126.577 117.344 9.233 RESID 58 (C): HA 4.416 4.416 4.501 -0.085 RESID 58 (C): CA 55.001 55.001 57.999 -2.998 RESID 58 (C): CB 31.080 31.080 27.374 3.706 RESID 58 (C): H 7.694 7.694 8.177 -0.483 RESID 62 (W): CA 59.791 59.791 55.640 4.151 RESID 62 (W): CB 27.411 27.411 27.947 -0.536 RESID 63 (K): N 121.641 121.641 118.305 3.336 RESID 63 (K): CA 52.372 52.372 56.830 -4.458 RESID 63 (K): CB 27.792 27.792 32.699 -4.907 RESID 63 (K): H 8.033 8.033 7.599 0.434 RESID 64 (K): N 111.775 111.775 122.296 -10.521 RESID 64 (K): CA 53.743 53.743 55.454 -1.711 RESID 64 (K): H 8.104 8.104 7.541 0.563 RESID 65 (V): N 122.037 122.037 127.455 -5.418 RESID 65 (V): HA 4.040 4.040 4.213 -0.173 RESID 65 (V): CA 59.290 59.290 61.909 -2.619 RESID 65 (V): CB 29.411 29.411 32.590 -3.179 RESID 65 (V): H 8.306 8.306 8.851 -0.545 RESID 66 (Q): N 121.994 121.994 126.184 -4.190 RESID 66 (Q): CA 53.603 53.603 57.092 -3.489 RESID 66 (Q): CB 30.300 30.300 29.169 1.131 RESID 66 (Q): H 8.360 8.360 8.744 -0.384 RESID 67 (C): N 121.582 121.582 115.701 5.881 RESID 67 (C): HA 4.039 4.039 4.423 -0.384 RESID 67 (C): CA 59.215 59.215 60.304 -1.089 RESID 67 (C): CB 30.532 30.532 27.422 3.110 RESID 67 (C): H 8.032 8.032 8.460 -0.428 RESID 68 (T): HA 4.046 4.046 3.893 0.153 RESID 68 (T): CA 61.228 61.228 65.603 -4.375 RESID 68 (T): CB 65.371 65.371 67.969 -2.598 RESID 69 (L): N 124.335 124.335 118.937 5.398 RESID 69 (L): HA 4.382 4.382 4.662 -0.280 RESID 69 (L): CA 54.429 54.429 56.968 -2.539 RESID 69 (L): CB 39.790 39.790 41.844 -2.054 RESID 69 (L): H 9.024 9.024 7.706 1.318 RESID 70 (C): N 118.876 118.876 120.700 -1.824 RESID 70 (C): HA 4.336 4.336 4.614 -0.278 RESID 70 (C): CA 53.145 53.145 59.482 -6.337 RESID 70 (C): CB 29.863 29.863 28.907 0.956 RESID 70 (C): H 8.716 8.716 7.958 0.758 RESID 71 (K): N 122.961 122.961 123.652 -0.691 RESID 71 (K): HA 4.167 4.167 4.493 -0.326 RESID 71 (K): CA 53.835 53.835 55.393 -1.558 RESID 71 (K): CB 33.520 33.520 32.569 0.951 RESID 71 (K): H 8.505 8.505 8.660 -0.155 RESID 74 (K): CA 56.238 56.238 55.423 0.815 RESID 74 (K): CB 31.243 31.243 33.776 -2.533 RESID 75 (H): N 111.915 111.915 118.285 -6.370 RESID 75 (H): HA 4.460 4.460 4.072 0.388 RESID 75 (H): CA 52.255 52.255 57.109 -4.854 RESID 75 (H): CB 28.700 28.700 28.995 -0.295 RESID 75 (H): H 6.732 6.732 8.359 -1.627 RESID 78 (E): N 118.980 118.980 117.453 1.527 RESID 78 (E): HA 4.010 4.010 3.776 0.234 RESID 78 (E): CA 56.480 56.480 57.361 -0.881 RESID 78 (E): CB 34.350 34.350 28.707 5.643 RESID 78 (E): H 8.831 8.831 8.460 0.371 RESID 81 (P): HA 4.280 4.280 4.617 -0.337 RESID 81 (P): CA 61.512 61.512 62.956 -1.444 RESID 81 (P): CB 29.514 29.514 32.724 -3.209 RESID 82 (S): N 116.172 116.172 115.515 0.657 RESID 82 (S): HA 4.105 4.105 4.602 -0.497 RESID 82 (S): CA 58.317 58.317 58.423 -0.106 RESID 82 (S): CB 60.104 60.104 63.016 -2.912 RESID 82 (S): H 8.684 8.684 8.237 0.447 RESID 83 (I): N 118.847 118.847 127.213 -8.366 RESID 83 (I): CA 59.168 59.168 60.753 -1.585 RESID 83 (I): CB 38.482 38.482 40.795 -2.313 RESID 83 (I): H 7.424 7.424 8.330 -0.906 RESID 84 (W): N 115.140 115.140 128.692 -13.552 RESID 84 (W): CA 54.593 54.593 56.887 -2.294 RESID 84 (W): CB 25.868 25.868 30.427 -4.559 RESID 84 (W): H 8.131 8.131 8.623 -0.492 RESID 85 (R): N 118.936 118.936 125.556 -6.620 RESID 85 (R): CA 51.218 51.218 55.637 -4.419 RESID 85 (R): CB 29.330 29.330 32.305 -2.975 RESID 85 (R): H 7.884 7.884 7.591 0.293 RESID 86 (A): HA 3.970 3.970 4.459 -0.489 RESID 86 (A): CA 50.020 50.020 51.560 -1.540 RESID 86 (A): CB 16.400 16.400 20.497 -4.097 RESID 87 (Y): N 117.965 117.965 120.179 -2.214 RESID 87 (Y): HA 4.456 4.456 4.858 -0.402 RESID 87 (Y): CA 54.928 54.928 57.710 -2.782 RESID 87 (Y): CB 40.012 40.012 40.704 -0.692 RESID 87 (Y): H 7.733 7.733 8.274 -0.541 RESID 89 (L): CA 55.641 55.641 54.555 1.086 RESID 89 (L): CB 36.799 36.799 43.924 -7.125 RESID 90 (V): N 118.969 118.969 123.476 -4.507 RESID 90 (V): CA 59.110 59.110 61.354 -2.244 RESID 90 (V): CB 30.127 30.127 34.522 -4.395 RESID 90 (V): H 8.944 8.944 8.300 0.644 RESID 91 (D): N 127.947 127.947 125.670 2.277 RESID 91 (D): CA 49.968 49.968 54.788 -4.820 RESID 91 (D): CB 38.862 38.862 41.918 -3.056 RESID 91 (D): H 8.320 8.320 8.383 -0.063 RESID 92 (D): CA 52.018 52.018 55.411 -3.393 RESID 92 (D): CB 38.447 38.447 41.194 -2.747 RESID 93 (N): N 118.727 118.727 117.135 1.592 RESID 93 (N): CA 51.153 51.153 54.224 -3.071 RESID 93 (N): CB 36.371 36.371 38.219 -1.848 RESID 93 (N): H 8.396 8.396 8.567 -0.171 RESID 94 (E): N 120.824 120.824 116.608 4.216 RESID 94 (E): CA 54.389 54.389 56.639 -2.250 RESID 94 (E): CB 27.270 27.270 31.485 -4.215 RESID 94 (E): H 8.266 8.266 8.278 -0.012 RESID 95 (K): N 121.079 121.079 117.700 3.379 RESID 95 (K): HA 4.156 4.156 3.981 0.175 RESID 95 (K): CA 53.841 53.841 56.611 -2.769 RESID 95 (K): CB 30.173 30.173 32.284 -2.111 RESID 95 (K): H 8.055 8.055 8.636 -0.581 RESID 96 (A): N 124.103 124.103 124.603 -0.500 RESID 96 (A): HA 4.202 4.202 4.547 -0.345 RESID 96 (A): CA 49.727 49.727 51.843 -2.116 RESID 96 (A): CB 16.752 16.752 19.599 -2.847 RESID 96 (A): H 8.053 8.053 8.351 -0.298 RESID 97 (K): N 121.893 121.893 121.175 0.718 RESID 97 (K): HA 4.885 4.885 4.582 0.303 RESID 97 (K): CA 51.459 51.459 54.935 -3.476 RESID 97 (K): H 8.091 8.091 8.231 -0.140 RESID 98 (P): HA 4.436 4.436 4.457 -0.021 RESID 98 (P): CA 60.025 60.025 63.603 -3.578 RESID 98 (P): CB 29.542 29.542 32.088 -2.546 RESID 99 (K): N 121.497 121.497 117.483 4.014 RESID 99 (K): HA 4.365 4.365 4.103 0.262 RESID 99 (K): CA 52.659 52.659 58.068 -5.409 RESID 99 (K): CB 31.973 31.973 31.055 0.918 RESID 99 (K): H 8.241 8.241 8.508 -0.267 RESID 102 (P): HA 4.267 4.267 4.598 -0.331 RESID 102 (P): CA 61.403 61.403 63.058 -1.655 RESID 102 (P): CB 29.457 29.457 32.295 -2.838 RESID 103 (F): N 118.755 118.755 117.272 1.483 RESID 103 (F): CA 56.059 56.059 57.775 -1.716 RESID 103 (F): H 8.675 8.675 7.960 0.715 RESID 105 (T): HA 4.630 4.630 4.433 0.197 RESID 105 (T): CA 59.356 59.356 62.294 -2.938 RESID 105 (T): CB 67.299 67.299 69.942 -2.643 RESID 106 (I): N 124.035 124.035 121.006 3.029 RESID 106 (I): HA 4.631 4.631 4.381 0.250 RESID 106 (I): CA 57.730 57.730 60.194 -2.464 RESID 106 (I): CB 36.907 36.907 40.890 -3.983 RESID 106 (I): H 7.833 7.833 7.194 0.639 RESID 107 (Y): N 118.339 118.339 127.413 -9.074 RESID 107 (Y): HA 4.540 4.540 4.720 -0.180 RESID 107 (Y): CA 55.828 55.828 56.736 -0.908 RESID 107 (Y): CB 37.240 37.240 40.066 -2.826 RESID 107 (Y): H 8.925 8.925 8.509 0.416 RESID 108 (C): N 130.380 130.380 128.119 2.261 RESID 108 (C): HA 4.120 4.120 4.643 -0.523 RESID 108 (C): CA 55.950 55.950 55.426 0.524 RESID 108 (C): CB 27.900 27.900 26.324 1.576 RESID 108 (C): H 8.335 8.335 8.722 -0.387 RESID 109 (Y): N 126.618 126.618 124.529 2.089 RESID 109 (Y): HA 4.400 4.400 4.169 0.231 RESID 109 (Y): CA 56.270 56.270 61.920 -5.650 RESID 109 (Y): CB 34.500 34.500 38.047 -3.547 RESID 109 (Y): H 8.011 8.011 7.655 0.356 RESID 110 (N): N 125.398 125.398 115.308 10.090 RESID 110 (N): HA 4.802 4.802 4.805 -0.003 RESID 110 (N): CA 53.569 53.569 53.178 0.391 RESID 110 (N): CB 37.922 37.922 38.985 -1.063 RESID 110 (N): H 9.284 9.284 8.323 0.961 RESID 111 (C): N 118.921 118.921 116.208 2.713 RESID 111 (C): HA 4.910 4.910 5.004 -0.094 RESID 111 (C): CA 55.986 55.986 56.593 -0.607 RESID 111 (C): CB 30.172 30.172 31.106 -0.934 RESID 111 (C): H 9.171 9.171 7.858 1.313 RESID 112 (G): N 114.064 114.064 107.461 6.603 RESID 112 (G): CA 43.281 43.281 45.461 -2.180 RESID 112 (G): H 7.840 7.840 8.610 -0.770 RESID 113 (G): N 112.541 112.541 110.215 2.326 RESID 113 (G): CA 41.193 41.193 45.264 -4.072 RESID 113 (G): H 9.023 9.023 8.391 0.632 RESID 114 (K): N 119.130 119.130 120.626 -1.496 RESID 114 (K): HA 4.260 4.260 3.692 0.568 RESID 114 (K): CA 52.750 52.750 56.894 -4.144 RESID 114 (K): CB 31.680 31.680 31.062 0.618 RESID 114 (K): H 8.200 8.200 7.955 0.245 RESID 115 (G): N 108.864 108.864 104.997 3.867 RESID 115 (G): CA 43.073 43.073 44.920 -1.847 RESID 115 (G): H 8.501 8.501 7.707 0.794 RESID 116 (H): N 113.173 113.173 117.529 -4.356 RESID 116 (H): HA 4.431 4.431 4.222 0.209 RESID 116 (H): CA 52.400 52.400 54.160 -1.760 RESID 116 (H): CB 27.530 27.530 31.862 -4.332 RESID 116 (H): H 6.665 6.665 7.266 -0.601 RESID 117 (F): N 116.353 116.353 117.623 -1.270 RESID 117 (F): HA 4.680 4.680 4.041 0.639 RESID 117 (F): CA 54.084 54.084 57.716 -3.632 RESID 117 (F): CB 38.264 38.264 36.642 1.622 RESID 117 (F): H 8.529 8.529 8.356 0.173 RESID 118 (G): N 108.977 108.977 107.239 1.738 RESID 118 (G): CA 45.361 45.361 46.686 -1.325 RESID 118 (G): H 8.870 8.870 8.630 0.240 RESID 119 (D): N 117.997 117.997 119.116 -1.119 RESID 119 (D): HA 4.344 4.344 4.536 -0.192 RESID 119 (D): CA 53.504 53.504 56.522 -3.018 RESID 119 (D): CB 37.810 37.810 41.114 -3.304 RESID 119 (D): H 7.892 7.892 8.155 -0.263 RESID 120 (D): N 116.782 116.782 118.486 -1.704 RESID 120 (D): HA 4.855 4.855 4.832 0.023 RESID 120 (D): CA 50.685 50.685 54.723 -4.038 RESID 120 (D): CB 40.199 40.199 42.145 -1.946 RESID 120 (D): H 7.730 7.730 7.930 -0.200 RESID 121 (C): N 125.836 125.836 118.804 7.032 RESID 121 (C): HA 4.780 4.780 4.506 0.274 RESID 121 (C): CA 56.067 56.067 58.600 -2.533 RESID 121 (C): CB 28.200 28.200 27.506 0.694 RESID 121 (C): H 7.667 7.667 7.875 -0.208 N HA C CA CB H RESID 4 (A): -4.647 0.191 ----- -5.358 -1.618 -0.845 RESID 5 (P): ----- 0.081 ----- -3.982 -2.106 ----- RESID 6 (K): 2.450 0.291 ----- -5.218 0.418 -0.442 RESID 7 (C): 13.048 -0.755 ----- 0.372 -2.869 0.214 RESID 8 (N): 4.886 0.142 ----- -3.533 -2.798 -0.140 RESID 9 (N): 5.491 0.070 ----- -0.571 -1.468 2.017 RESID 10 (C): -4.033 0.072 ----- -0.802 2.987 0.813 RESID 11 (S): -3.189 0.024 ----- -1.004 -3.186 -0.078 RESID 12 (Q): -1.441 -0.031 ----- -1.283 -5.155 0.321 RESID 13 (R): -2.764 0.063 ----- -2.926 1.921 -0.041 RESID 14 (G): -3.645 ----- ----- -2.444 ----- -0.150 RESID 15 (H): -5.597 -0.336 ----- -1.059 -1.099 -0.815 RESID 16 (L): -3.362 0.154 ----- -3.981 -0.463 0.655 RESID 17 (K): 1.254 0.784 ----- -2.040 -1.814 0.039 RESID 18 (K): 4.620 -0.068 ----- -2.542 -3.235 0.204 RESID 19 (D): -1.382 0.111 ----- -4.370 -1.857 0.052 RESID 20 (C): 2.557 -0.653 ----- 2.013 -0.115 -0.503 RESID 21 (P): ----- ----- ----- -3.517 -1.468 ----- RESID 22 (H): 3.090 ----- ----- -3.672 -2.601 -0.138 RESID 23 (I): -5.866 0.179 ----- -5.095 -1.339 0.211 RESID 24 (I): 9.688 0.378 ----- -7.041 -0.319 0.272 RESID 25 (C): ----- ----- ----- -2.229 -1.227 ----- RESID 26 (S): 4.898 -0.071 ----- -1.563 -1.208 0.614 RESID 27 (Y): 7.823 0.375 ----- -1.542 -0.117 1.014 RESID 28 (C): 9.013 ----- ----- -2.575 -0.188 1.224 RESID 29 (G): 4.443 ----- ----- -1.932 ----- -0.528 RESID 30 (A): 1.486 -0.382 ----- -0.242 -2.605 0.062 RESID 31 (T): 3.414 ----- ----- -5.828 -2.264 0.920 RESID 32 (D): 0.596 -0.193 ----- -3.605 -4.266 0.951 RESID 33 (D): -5.396 ----- ----- -0.130 3.032 -0.009 RESID 34 (H): -10.770 ----- ----- -3.150 6.019 -0.643 RESID 35 (Y): -5.907 ----- ----- -2.664 -4.135 0.727 RESID 36 (S): 2.939 ----- ----- -2.203 -3.438 0.882 RESID 37 (R): -0.167 ----- ----- -6.370 -3.115 0.076 RESID 38 (H): 9.778 ----- ----- -1.212 ----- -0.277 RESID 39 (C): ----- 0.217 ----- -12.175 2.871 ----- RESID 40 (P): ----- -0.087 ----- -4.542 -1.339 ----- RESID 41 (K): 2.713 -0.066 ----- -4.042 -1.651 1.154 RESID 42 (A): 1.162 -0.840 ----- -3.875 -3.164 -0.499 RESID 43 (I): -0.920 -0.561 ----- -2.607 -0.455 -0.269 RESID 44 (Q): 7.070 -0.277 ----- -3.480 -3.266 0.391 RESID 45 (C): 11.449 -0.762 ----- 0.361 -3.995 0.194 RESID 46 (S): 7.838 -0.014 ----- -3.963 -3.012 -0.148 RESID 47 (K): 6.057 0.048 ----- -0.553 -1.871 1.207 RESID 48 (C): ----- -0.200 ----- -4.944 -3.036 0.907 RESID 49 (D): ----- 0.128 ----- 0.030 -0.493 0.374 RESID 50 (E): 5.526 0.307 ----- -3.656 0.159 -0.585 RESID 51 (V): 5.974 -0.091 ----- -1.083 -4.382 1.075 RESID 52 (G): 0.435 ----- ----- -0.700 ----- 0.432 RESID 53 (H): -6.375 0.232 ----- -4.026 -0.055 -1.746 RESID 54 (Y): -6.684 -0.477 ----- -2.541 -5.200 -0.280 RESID 55 (R): 3.780 -0.558 ----- -1.865 -3.623 -0.371 RESID 56 (S): 4.815 ----- ----- -4.387 -0.358 -0.528 RESID 57 (Q): 4.788 -0.251 ----- -4.469 -2.903 1.021 RESID 58 (C): 9.233 -0.085 ----- -2.998 3.706 -0.483 RESID 62 (W): ----- ----- ----- 4.151 -0.536 ----- RESID 63 (K): 3.336 ----- ----- -4.458 -4.907 0.434 RESID 64 (K): -10.521 ----- ----- -1.711 ----- 0.563 RESID 65 (V): -5.418 -0.173 ----- -2.619 -3.179 -0.545 RESID 66 (Q): -4.190 ----- ----- -3.489 1.131 -0.384 RESID 67 (C): 5.881 -0.384 ----- -1.089 3.110 -0.428 RESID 68 (T): ----- 0.153 ----- -4.375 -2.598 ----- RESID 69 (L): 5.398 -0.280 ----- -2.539 -2.054 1.318 RESID 70 (C): -1.824 -0.278 ----- -6.337 0.956 0.758 RESID 71 (K): -0.691 -0.326 ----- -1.558 0.951 -0.155 RESID 74 (K): ----- ----- ----- 0.815 -2.533 ----- RESID 75 (H): -6.370 0.388 ----- -4.854 -0.295 -1.627 RESID 78 (E): 1.527 0.234 ----- -0.881 5.643 0.371 RESID 81 (P): ----- -0.337 ----- -1.444 -3.209 ----- RESID 82 (S): 0.657 -0.497 ----- -0.106 -2.912 0.447 RESID 83 (I): -8.366 ----- ----- -1.585 -2.313 -0.906 RESID 84 (W): -13.552 ----- ----- -2.294 -4.559 -0.492 RESID 85 (R): -6.620 ----- ----- -4.419 -2.975 0.293 RESID 86 (A): ----- -0.489 ----- -1.540 -4.097 ----- RESID 87 (Y): -2.214 -0.402 ----- -2.782 -0.692 -0.541 RESID 89 (L): ----- ----- ----- 1.086 -7.125 ----- RESID 90 (V): -4.507 ----- ----- -2.244 -4.395 0.644 RESID 91 (D): 2.277 ----- ----- -4.820 -3.056 -0.063 RESID 92 (D): ----- ----- ----- -3.393 -2.747 ----- RESID 93 (N): 1.592 ----- ----- -3.071 -1.848 -0.171 RESID 94 (E): 4.216 ----- ----- -2.250 -4.215 -0.012 RESID 95 (K): 3.379 0.175 ----- -2.769 -2.111 -0.581 RESID 96 (A): -0.500 -0.345 ----- -2.116 -2.847 -0.298 RESID 97 (K): 0.718 0.303 ----- -3.476 ----- -0.140 RESID 98 (P): ----- -0.021 ----- -3.578 -2.546 ----- RESID 99 (K): 4.014 0.262 ----- -5.409 0.918 -0.267 RESID 102 (P): ----- -0.331 ----- -1.655 -2.838 ----- RESID 103 (F): 1.483 ----- ----- -1.716 ----- 0.715 RESID 105 (T): ----- 0.197 ----- -2.938 -2.643 ----- RESID 106 (I): 3.029 0.250 ----- -2.464 -3.983 0.639 RESID 107 (Y): -9.074 -0.180 ----- -0.908 -2.826 0.416 RESID 108 (C): 2.261 -0.523 ----- 0.524 1.576 -0.387 RESID 109 (Y): 2.089 0.231 ----- -5.650 -3.547 0.356 RESID 110 (N): 10.090 -0.003 ----- 0.391 -1.063 0.961 RESID 111 (C): 2.713 -0.094 ----- -0.607 -0.934 1.313 RESID 112 (G): 6.603 ----- ----- -2.180 ----- -0.770 RESID 113 (G): 2.326 ----- ----- -4.072 ----- 0.632 RESID 114 (K): -1.496 0.568 ----- -4.144 0.618 0.245 RESID 115 (G): 3.867 ----- ----- -1.847 ----- 0.794 RESID 116 (H): -4.356 0.209 ----- -1.760 -4.332 -0.601 RESID 117 (F): -1.270 0.639 ----- -3.632 1.622 0.173 RESID 118 (G): 1.738 ----- ----- -1.325 ----- 0.240 RESID 119 (D): -1.119 -0.192 ----- -3.018 -3.304 -0.263 RESID 120 (D): -1.704 0.023 ----- -4.038 -1.946 -0.200 RESID 121 (C): 7.032 0.274 ----- -2.533 0.694 -0.208 DATA CS_STAT_INFO N RMS: 5.401 ppm Count: 89 Average Difference: -0.933 +/- 5.350 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 86 Average Difference: 0.037 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.366 ppm Count: 106 Average Difference: 2.640 +/- 2.097 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 95 Average Difference: 1.620 +/- 2.349 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 91 Average Difference: -0.113 +/- 0.659 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.813 2.540 RESID 3 (A): HA 4.195 4.195 4.475 -0.280 RESID 3 (A): CA 49.578 49.578 51.134 -1.556 RESID 3 (A): CB 16.811 16.811 18.365 -1.554 RESID 3 (A): H 8.182 8.182 7.886 0.296 RESID 4 (A): N 124.707 124.707 124.061 0.646 RESID 4 (A): HA 4.460 4.460 4.194 0.266 RESID 4 (A): CA 47.760 47.760 54.469 -6.709 RESID 4 (A): CB 15.798 15.798 17.200 -1.402 RESID 4 (A): H 8.151 8.151 7.901 0.250 RESID 5 (P): HA 4.470 4.470 4.302 0.168 RESID 5 (P): CA 59.320 59.320 63.343 -4.023 RESID 5 (P): CB 29.800 29.800 31.780 -1.980 RESID 6 (K): N 121.400 121.400 118.540 2.860 RESID 6 (K): HA 4.263 4.263 3.995 0.268 RESID 6 (K): CA 52.630 52.630 58.303 -5.673 RESID 6 (K): CB 32.000 32.000 31.543 0.458 RESID 6 (K): H 8.230 8.230 8.585 -0.355 RESID 7 (C): N 128.995 128.995 115.281 13.714 RESID 7 (C): HA 4.114 4.114 4.786 -0.672 RESID 7 (C): CA 57.020 57.020 57.028 -0.008 RESID 7 (C): CB 27.720 27.720 30.545 -2.825 RESID 7 (C): H 8.354 8.354 8.359 -0.005 RESID 8 (N): N 127.325 127.325 121.103 6.222 RESID 8 (N): HA 4.705 4.705 4.578 0.127 RESID 8 (N): CA 51.910 51.910 55.423 -3.513 RESID 8 (N): CB 35.930 35.930 38.672 -2.742 RESID 8 (N): H 8.659 8.659 8.741 -0.082 RESID 9 (N): N 122.394 122.394 116.793 5.601 RESID 9 (N): HA 4.800 4.800 4.719 0.081 RESID 9 (N): CA 53.312 53.312 53.590 -0.278 RESID 9 (N): CB 37.875 37.875 39.548 -1.673 RESID 9 (N): H 9.861 9.861 8.049 1.812 RESID 10 (C): N 117.508 117.508 122.031 -4.523 RESID 10 (C): HA 4.705 4.705 4.702 0.003 RESID 10 (C): CA 56.350 56.350 58.500 -2.150 RESID 10 (C): CB 29.540 29.540 28.442 1.098 RESID 10 (C): H 8.814 8.814 8.266 0.548 RESID 11 (S): N 115.934 115.934 121.437 -5.503 RESID 11 (S): HA 4.150 4.150 4.460 -0.310 RESID 11 (S): CA 58.769 58.769 57.875 0.894 RESID 11 (S): CB 59.635 59.635 62.311 -2.676 RESID 11 (S): H 7.821 7.821 8.835 -1.014 RESID 12 (Q): N 120.325 120.325 120.588 -0.263 RESID 12 (Q): HA 4.361 4.361 4.394 -0.033 RESID 12 (Q): CA 52.870 52.870 55.220 -2.350 RESID 12 (Q): CB 27.913 27.913 30.503 -2.590 RESID 12 (Q): H 8.311 8.311 7.787 0.524 RESID 13 (R): N 118.657 118.657 120.418 -1.761 RESID 13 (R): HA 4.368 4.368 4.251 0.117 RESID 13 (R): CA 53.030 53.030 56.359 -3.329 RESID 13 (R): CB 32.300 32.300 30.783 1.517 RESID 13 (R): H 8.430 8.430 8.374 0.056 RESID 14 (G): N 107.015 107.015 108.234 -1.219 RESID 14 (G): CA 42.730 42.730 45.640 -2.910 RESID 14 (G): H 8.706 8.706 8.785 -0.079 RESID 15 (H): N 113.397 113.397 123.846 -10.449 RESID 15 (H): HA 4.600 4.600 4.905 -0.305 RESID 15 (H): CA 52.436 52.436 53.018 -0.582 RESID 15 (H): CB 27.887 27.887 28.242 -0.355 RESID 15 (H): H 6.998 6.998 8.023 -1.025 RESID 16 (L): N 117.239 117.239 122.325 -5.086 RESID 16 (L): HA 4.585 4.585 4.345 0.240 RESID 16 (L): CA 50.529 50.529 55.004 -4.475 RESID 16 (L): CB 42.196 42.196 42.343 -0.147 RESID 16 (L): H 8.614 8.614 8.010 0.604 RESID 17 (K): N 122.561 122.561 121.514 1.047 RESID 17 (K): HA 4.780 4.780 3.997 0.783 RESID 17 (K): CA 57.764 57.764 59.467 -1.703 RESID 17 (K): CB 29.801 29.801 31.642 -1.841 RESID 17 (K): H 8.681 8.681 8.670 0.011 RESID 18 (K): N 117.626 117.626 114.912 2.714 RESID 18 (K): HA 4.104 4.104 4.246 -0.142 RESID 18 (K): CA 55.819 55.819 57.493 -1.674 RESID 18 (K): CB 28.755 28.755 32.224 -3.469 RESID 18 (K): H 8.320 8.320 8.031 0.289 RESID 19 (D): N 118.071 118.071 121.103 -3.032 RESID 19 (D): HA 4.850 4.850 4.623 0.227 RESID 19 (D): CA 50.832 50.832 56.137 -5.305 RESID 19 (D): CB 39.900 39.900 42.275 -2.375 RESID 19 (D): H 7.770 7.770 7.994 -0.224 RESID 20 (C): N 123.265 123.265 120.055 3.210 RESID 20 (C): HA 3.702 3.702 4.125 -0.423 RESID 20 (C): CA 59.556 59.556 62.931 -3.375 RESID 20 (C): CB 28.496 28.496 26.621 1.875 RESID 20 (C): H 7.275 7.275 8.052 -0.777 RESID 21 (P): CA 58.900 58.900 63.887 -4.987 RESID 21 (P): CB 30.720 30.720 30.224 0.496 RESID 22 (H): N 121.576 121.576 120.649 0.927 RESID 22 (H): CA 52.484 52.484 58.741 -6.257 RESID 22 (H): CB 27.833 27.833 30.405 -2.572 RESID 22 (H): H 7.882 7.882 7.652 0.230 RESID 23 (I): N 117.100 117.100 112.570 4.530 RESID 23 (I): HA 4.170 4.170 4.382 -0.212 RESID 23 (I): CA 57.420 57.420 60.221 -2.801 RESID 23 (I): CB 36.980 36.980 37.735 -0.755 RESID 23 (I): H 8.660 8.660 7.409 1.251 RESID 24 (I): N 126.524 126.524 119.362 7.162 RESID 24 (I): HA 3.950 3.950 4.334 -0.384 RESID 24 (I): CA 56.690 56.690 59.589 -2.899 RESID 24 (I): CB 37.176 37.176 40.381 -3.205 RESID 24 (I): H 8.486 8.486 7.392 1.094 RESID 25 (C): CA 56.014 56.014 59.139 -3.125 RESID 25 (C): CB 27.273 27.273 28.259 -0.986 RESID 26 (S): N 127.811 127.811 118.913 8.898 RESID 26 (S): HA 4.050 4.050 4.305 -0.255 RESID 26 (S): CA 58.170 58.170 59.326 -1.156 RESID 26 (S): CB 60.523 60.523 62.400 -1.877 RESID 26 (S): H 9.491 9.491 8.557 0.934 RESID 27 (Y): N 124.378 124.378 122.183 2.195 RESID 27 (Y): HA 4.525 4.525 4.055 0.470 RESID 27 (Y): CA 57.890 57.890 59.204 -1.314 RESID 27 (Y): CB 37.093 37.093 37.280 -0.187 RESID 27 (Y): H 9.389 9.389 8.290 1.099 RESID 28 (C): N 126.900 126.900 114.221 12.679 RESID 28 (C): CA 55.921 55.921 57.098 -1.177 RESID 28 (C): CB 30.198 30.198 29.104 1.095 RESID 28 (C): H 8.490 8.490 7.797 0.693 RESID 29 (G): N 113.271 113.271 107.081 6.190 RESID 29 (G): CA 43.348 43.348 44.635 -1.287 RESID 29 (G): H 7.792 7.792 7.377 0.415 RESID 30 (A): N 124.805 124.805 123.780 1.025 RESID 30 (A): HA 4.119 4.119 4.675 -0.556 RESID 30 (A): CA 51.140 51.140 51.352 -0.212 RESID 30 (A): CB 17.720 17.720 19.423 -1.703 RESID 30 (A): H 8.541 8.541 8.746 -0.205 RESID 31 (T): N 118.352 118.352 113.996 4.356 RESID 31 (T): CA 58.082 58.082 64.695 -6.614 RESID 31 (T): CB 67.072 67.072 68.411 -1.339 RESID 31 (T): H 8.544 8.544 8.231 0.313 RESID 32 (D): N 123.222 123.222 119.363 3.859 RESID 32 (D): HA 4.043 4.043 4.642 -0.599 RESID 32 (D): CA 53.149 53.149 55.254 -2.105 RESID 32 (D): CB 36.447 36.447 41.472 -5.025 RESID 32 (D): H 9.768 9.768 8.029 1.739 RESID 33 (D): N 116.889 116.889 115.320 1.569 RESID 33 (D): CA 53.320 53.320 53.713 -0.393 RESID 33 (D): CB 43.190 43.190 41.280 1.910 RESID 33 (D): H 8.111 8.111 8.048 0.063 RESID 34 (H): N 110.849 110.849 118.587 -7.738 RESID 34 (H): CA 53.190 53.190 56.717 -3.527 RESID 34 (H): CB 37.770 37.770 30.663 7.107 RESID 34 (H): H 6.959 6.959 7.720 -0.761 RESID 35 (Y): N 117.529 117.529 126.735 -9.206 RESID 35 (Y): CA 54.137 54.137 56.470 -2.333 RESID 35 (Y): CB 37.567 37.567 40.575 -3.008 RESID 35 (Y): H 8.813 8.813 8.341 0.472 RESID 36 (S): N 121.984 121.984 122.907 -0.923 RESID 36 (S): CA 57.520 57.520 61.001 -3.481 RESID 36 (S): CB 59.800 59.800 63.166 -3.366 RESID 36 (S): H 8.518 8.518 8.837 -0.319 RESID 37 (R): N 119.707 119.707 120.281 -0.574 RESID 37 (R): CA 51.671 51.671 57.224 -5.553 RESID 37 (R): CB 27.093 27.093 29.355 -2.262 RESID 37 (R): H 7.963 7.963 7.444 0.519 RESID 38 (H): N 125.394 125.394 114.681 10.713 RESID 38 (H): CA 56.276 56.276 55.801 0.475 RESID 38 (H): H 7.443 7.443 7.448 -0.005 RESID 39 (C): HA 4.450 4.450 3.999 0.451 RESID 39 (C): CA 51.680 51.680 61.820 -10.140 RESID 39 (C): CB 28.240 28.240 25.855 2.385 RESID 40 (P): HA 4.310 4.310 4.585 -0.275 RESID 40 (P): CA 60.440 60.440 63.997 -3.557 RESID 40 (P): CB 30.300 30.300 31.150 -0.850 RESID 41 (K): N 121.400 121.400 124.310 -2.910 RESID 41 (K): HA 4.079 4.079 4.481 -0.402 RESID 41 (K): CA 53.680 53.680 55.879 -2.199 RESID 41 (K): CB 29.641 29.641 34.303 -4.662 RESID 41 (K): H 8.650 8.650 8.274 0.376 RESID 42 (A): N 122.096 122.096 121.231 0.865 RESID 42 (A): HA 3.519 3.519 4.674 -1.155 RESID 42 (A): CA 49.591 49.591 50.490 -0.899 RESID 42 (A): CB 16.456 16.456 20.957 -4.501 RESID 42 (A): H 7.201 7.201 7.443 -0.242 RESID 43 (I): N 119.646 119.646 115.322 4.324 RESID 43 (I): HA 3.731 3.731 3.491 0.240 RESID 43 (I): CA 57.966 57.966 64.070 -6.104 RESID 43 (I): CB 35.977 35.977 37.050 -1.073 RESID 43 (I): H 7.086 7.086 8.614 -1.528 RESID 44 (Q): N 125.541 125.541 118.937 6.604 RESID 44 (Q): HA 4.432 4.432 4.332 0.100 RESID 44 (Q): CA 51.736 51.736 56.343 -4.607 RESID 44 (Q): CB 28.084 28.084 29.025 -0.941 RESID 44 (Q): H 7.980 7.980 7.780 0.200 RESID 45 (C): N 130.678 130.678 121.174 9.504 RESID 45 (C): HA 4.120 4.120 4.616 -0.496 RESID 45 (C): CA 57.330 57.330 57.389 -0.059 RESID 45 (C): CB 28.000 28.000 29.308 -1.308 RESID 45 (C): H 8.353 8.353 8.019 0.334 RESID 46 (S): N 124.273 124.273 125.308 -1.035 RESID 46 (S): HA 4.334 4.334 4.059 0.275 RESID 46 (S): CA 56.923 56.923 59.455 -2.532 RESID 46 (S): CB 60.400 60.400 61.699 -1.299 RESID 46 (S): H 8.466 8.466 9.298 -0.832 RESID 47 (K): N 127.929 127.929 114.400 13.529 RESID 47 (K): HA 4.360 4.360 3.907 0.453 RESID 47 (K): CA 56.320 56.320 58.018 -1.698 RESID 47 (K): CB 31.300 31.300 30.336 0.964 RESID 47 (K): H 9.720 9.720 8.949 0.771 RESID 48 (C): HA 4.590 4.590 4.490 0.100 RESID 48 (C): CA 51.500 51.500 59.901 -8.401 RESID 48 (C): CB 28.100 28.100 29.479 -1.379 RESID 48 (C): H 8.600 8.600 8.533 0.067 RESID 49 (D): HA 4.710 4.710 4.750 -0.040 RESID 49 (D): CA 54.300 54.300 53.600 0.700 RESID 49 (D): CB 41.200 41.200 43.620 -2.420 RESID 49 (D): H 8.830 8.830 7.701 1.129 RESID 50 (E): N 118.700 118.700 118.719 -0.019 RESID 50 (E): HA 4.295 4.295 3.978 0.317 RESID 50 (E): CA 54.340 54.340 58.504 -4.164 RESID 50 (E): CB 28.500 28.500 28.564 -0.064 RESID 50 (E): H 8.226 8.226 8.842 -0.616 RESID 51 (V): N 118.593 118.593 107.482 11.111 RESID 51 (V): HA 4.273 4.273 4.639 -0.366 RESID 51 (V): CA 59.380 59.380 62.235 -2.855 RESID 51 (V): CB 30.250 30.250 34.127 -3.877 RESID 51 (V): H 8.216 8.216 7.438 0.778 RESID 52 (G): N 110.908 110.908 108.676 2.232 RESID 52 (G): CA 42.690 42.690 44.838 -2.148 RESID 52 (G): H 8.630 8.630 7.827 0.803 RESID 53 (H): N 113.633 113.633 121.263 -7.630 RESID 53 (H): HA 4.590 4.590 4.646 -0.056 RESID 53 (H): CA 52.450 52.450 54.114 -1.664 RESID 53 (H): CB 28.040 28.040 26.967 1.073 RESID 53 (H): H 6.855 6.855 7.465 -0.610 RESID 54 (Y): N 115.154 115.154 123.059 -7.905 RESID 54 (Y): HA 4.170 4.170 3.860 0.310 RESID 54 (Y): CA 53.800 53.800 61.314 -7.514 RESID 54 (Y): CB 36.629 36.629 38.151 -1.522 RESID 54 (Y): H 8.054 8.054 8.398 -0.344 RESID 55 (R): N 126.509 126.509 117.249 9.260 RESID 55 (R): HA 3.599 3.599 3.661 -0.062 RESID 55 (R): CA 55.823 55.823 56.882 -1.059 RESID 55 (R): CB 26.221 26.221 27.806 -1.585 RESID 55 (R): H 8.490 8.490 8.086 0.404 RESID 56 (S): N 116.450 116.450 112.634 3.816 RESID 56 (S): CA 56.523 56.523 58.569 -2.046 RESID 56 (S): CB 62.261 62.261 62.136 0.125 RESID 56 (S): H 8.247 8.247 7.631 0.616 RESID 57 (Q): N 124.678 124.678 114.901 9.777 RESID 57 (Q): HA 4.174 4.174 3.980 0.194 RESID 57 (Q): CA 53.610 53.610 56.317 -2.707 RESID 57 (Q): CB 27.060 27.060 27.013 0.047 RESID 57 (Q): H 8.702 8.702 8.200 0.502 RESID 58 (C): N 126.577 126.577 115.093 11.484 RESID 58 (C): HA 4.416 4.416 3.883 0.533 RESID 58 (C): CA 55.001 55.001 59.768 -4.767 RESID 58 (C): CB 31.080 31.080 27.052 4.027 RESID 58 (C): H 7.694 7.694 8.091 -0.397 RESID 62 (W): CA 59.791 59.791 56.712 3.079 RESID 62 (W): CB 27.411 27.411 31.240 -3.829 RESID 63 (K): N 121.641 121.641 122.223 -0.582 RESID 63 (K): CA 52.372 52.372 56.217 -3.845 RESID 63 (K): CB 27.792 27.792 32.569 -4.777 RESID 63 (K): H 8.033 8.033 6.861 1.172 RESID 64 (K): N 111.775 111.775 123.409 -11.634 RESID 64 (K): CA 53.743 53.743 56.236 -2.493 RESID 64 (K): H 8.104 8.104 8.179 -0.075 RESID 65 (V): N 122.037 122.037 119.493 2.544 RESID 65 (V): HA 4.040 4.040 3.955 0.085 RESID 65 (V): CA 59.290 59.290 62.782 -3.492 RESID 65 (V): CB 29.411 29.411 32.602 -3.191 RESID 65 (V): H 8.306 8.306 8.439 -0.133 RESID 66 (Q): N 121.994 121.994 119.823 2.171 RESID 66 (Q): CA 53.603 53.603 57.193 -3.590 RESID 66 (Q): CB 30.300 30.300 28.750 1.550 RESID 66 (Q): H 8.360 8.360 8.472 -0.112 RESID 67 (C): N 121.582 121.582 117.458 4.124 RESID 67 (C): HA 4.039 4.039 4.591 -0.552 RESID 67 (C): CA 59.215 59.215 58.306 0.909 RESID 67 (C): CB 30.532 30.532 28.558 1.974 RESID 67 (C): H 8.032 8.032 7.894 0.138 RESID 68 (T): HA 4.046 4.046 4.123 -0.077 RESID 68 (T): CA 61.228 61.228 64.991 -3.763 RESID 68 (T): CB 65.371 65.371 69.050 -3.679 RESID 69 (L): N 124.335 124.335 115.891 8.444 RESID 69 (L): HA 4.382 4.382 4.813 -0.431 RESID 69 (L): CA 54.429 54.429 54.000 0.429 RESID 69 (L): CB 39.790 39.790 41.581 -1.791 RESID 69 (L): H 9.024 9.024 7.730 1.294 RESID 70 (C): N 118.876 118.876 119.613 -0.737 RESID 70 (C): HA 4.336 4.336 4.870 -0.534 RESID 70 (C): CA 53.145 53.145 57.127 -3.982 RESID 70 (C): CB 29.863 29.863 31.170 -1.307 RESID 70 (C): H 8.716 8.716 7.398 1.318 RESID 71 (K): N 122.961 122.961 122.245 0.716 RESID 71 (K): HA 4.167 4.167 4.481 -0.314 RESID 71 (K): CA 53.835 53.835 56.030 -2.195 RESID 71 (K): CB 33.520 33.520 33.676 -0.156 RESID 71 (K): H 8.505 8.505 8.483 0.022 RESID 74 (K): CA 56.238 56.238 56.620 -0.382 RESID 74 (K): CB 31.243 31.243 32.759 -1.516 RESID 75 (H): N 111.915 111.915 118.419 -6.504 RESID 75 (H): HA 4.460 4.460 4.922 -0.462 RESID 75 (H): CA 52.255 52.255 54.811 -2.556 RESID 75 (H): CB 28.700 28.700 31.267 -2.567 RESID 75 (H): H 6.732 6.732 7.764 -1.032 RESID 78 (E): N 118.980 118.980 118.056 0.924 RESID 78 (E): HA 4.010 4.010 4.152 -0.142 RESID 78 (E): CA 56.480 56.480 58.313 -1.833 RESID 78 (E): CB 34.350 34.350 29.357 4.993 RESID 78 (E): H 8.831 8.831 7.798 1.033 RESID 81 (P): HA 4.280 4.280 4.527 -0.247 RESID 81 (P): CA 61.512 61.512 63.949 -2.437 RESID 81 (P): CB 29.514 29.514 32.274 -2.760 RESID 82 (S): N 116.172 116.172 116.459 -0.287 RESID 82 (S): HA 4.105 4.105 4.690 -0.585 RESID 82 (S): CA 58.317 58.317 57.384 0.933 RESID 82 (S): CB 60.104 60.104 64.728 -4.625 RESID 82 (S): H 8.684 8.684 8.038 0.646 RESID 83 (I): N 118.847 118.847 121.305 -2.458 RESID 83 (I): CA 59.168 59.168 61.130 -1.962 RESID 83 (I): CB 38.482 38.482 38.123 0.359 RESID 83 (I): H 7.424 7.424 8.347 -0.923 RESID 84 (W): N 115.140 115.140 123.226 -8.086 RESID 84 (W): CA 54.593 54.593 56.542 -1.950 RESID 84 (W): CB 25.868 25.868 30.840 -4.971 RESID 84 (W): H 8.131 8.131 7.634 0.497 RESID 85 (R): N 118.936 118.936 123.071 -4.135 RESID 85 (R): CA 51.218 51.218 55.473 -4.255 RESID 85 (R): CB 29.330 29.330 30.428 -1.098 RESID 85 (R): H 7.884 7.884 8.571 -0.687 RESID 86 (A): HA 3.970 3.970 4.240 -0.270 RESID 86 (A): CA 50.020 50.020 53.250 -3.230 RESID 86 (A): CB 16.400 16.400 17.720 -1.320 RESID 87 (Y): N 117.965 117.965 119.607 -1.642 RESID 87 (Y): HA 4.456 4.456 4.489 -0.033 RESID 87 (Y): CA 54.928 54.928 58.561 -3.633 RESID 87 (Y): CB 40.012 40.012 38.529 1.483 RESID 87 (Y): H 7.733 7.733 8.039 -0.306 RESID 89 (L): CA 55.641 55.641 54.398 1.243 RESID 89 (L): CB 36.799 36.799 42.917 -6.118 RESID 90 (V): N 118.969 118.969 119.303 -0.334 RESID 90 (V): CA 59.110 59.110 61.504 -2.394 RESID 90 (V): CB 30.127 30.127 33.043 -2.916 RESID 90 (V): H 8.944 8.944 8.213 0.731 RESID 91 (D): N 127.947 127.947 121.831 6.116 RESID 91 (D): CA 49.968 49.968 54.052 -4.084 RESID 91 (D): CB 38.862 38.862 41.980 -3.118 RESID 91 (D): H 8.320 8.320 8.533 -0.213 RESID 92 (D): CA 52.018 52.018 54.481 -2.463 RESID 92 (D): CB 38.447 38.447 41.676 -3.229 RESID 93 (N): N 118.727 118.727 120.704 -1.977 RESID 93 (N): CA 51.153 51.153 54.135 -2.982 RESID 93 (N): CB 36.371 36.371 38.694 -2.323 RESID 93 (N): H 8.396 8.396 8.732 -0.336 RESID 94 (E): N 120.824 120.824 121.341 -0.517 RESID 94 (E): CA 54.389 54.389 56.088 -1.699 RESID 94 (E): CB 27.270 27.270 27.999 -0.729 RESID 94 (E): H 8.266 8.266 8.877 -0.611 RESID 95 (K): N 121.079 121.079 119.647 1.432 RESID 95 (K): HA 4.156 4.156 4.324 -0.168 RESID 95 (K): CA 53.841 53.841 56.544 -2.703 RESID 95 (K): CB 30.173 30.173 33.227 -3.054 RESID 95 (K): H 8.055 8.055 7.806 0.249 RESID 96 (A): N 124.103 124.103 124.778 -0.675 RESID 96 (A): HA 4.202 4.202 4.515 -0.313 RESID 96 (A): CA 49.727 49.727 51.442 -1.715 RESID 96 (A): CB 16.752 16.752 20.432 -3.680 RESID 96 (A): H 8.053 8.053 8.304 -0.251 RESID 97 (K): N 121.893 121.893 120.884 1.009 RESID 97 (K): HA 4.885 4.885 4.411 0.474 RESID 97 (K): CA 51.459 51.459 55.503 -4.044 RESID 97 (K): H 8.091 8.091 8.253 -0.162 RESID 98 (P): HA 4.436 4.436 4.344 0.092 RESID 98 (P): CA 60.025 60.025 63.764 -3.739 RESID 98 (P): CB 29.542 29.542 32.022 -2.480 RESID 99 (K): N 121.497 121.497 113.470 8.027 RESID 99 (K): HA 4.365 4.365 3.925 0.440 RESID 99 (K): CA 52.659 52.659 57.387 -4.728 RESID 99 (K): CB 31.973 31.973 30.200 1.773 RESID 99 (K): H 8.241 8.241 8.582 -0.341 RESID 102 (P): HA 4.267 4.267 4.302 -0.035 RESID 102 (P): CA 61.403 61.403 62.865 -1.462 RESID 102 (P): CB 29.457 29.457 32.411 -2.954 RESID 103 (F): N 118.755 118.755 118.220 0.535 RESID 103 (F): CA 56.059 56.059 57.489 -1.430 RESID 103 (F): H 8.675 8.675 8.550 0.125 RESID 105 (T): HA 4.630 4.630 4.109 0.521 RESID 105 (T): CA 59.356 59.356 61.879 -2.523 RESID 105 (T): CB 67.299 67.299 68.910 -1.611 RESID 106 (I): N 124.035 124.035 121.671 2.364 RESID 106 (I): HA 4.631 4.631 4.057 0.574 RESID 106 (I): CA 57.730 57.730 61.662 -3.932 RESID 106 (I): CB 36.907 36.907 38.497 -1.590 RESID 106 (I): H 7.833 7.833 7.343 0.490 RESID 107 (Y): N 118.339 118.339 125.779 -7.440 RESID 107 (Y): HA 4.540 4.540 4.728 -0.188 RESID 107 (Y): CA 55.828 55.828 56.512 -0.684 RESID 107 (Y): CB 37.240 37.240 40.935 -3.695 RESID 107 (Y): H 8.925 8.925 8.098 0.827 RESID 108 (C): N 130.380 130.380 119.523 10.857 RESID 108 (C): HA 4.120 4.120 4.358 -0.238 RESID 108 (C): CA 55.950 55.950 59.332 -3.382 RESID 108 (C): CB 27.900 27.900 29.161 -1.261 RESID 108 (C): H 8.335 8.335 8.640 -0.305 RESID 109 (Y): N 126.618 126.618 122.415 4.203 RESID 109 (Y): HA 4.400 4.400 4.672 -0.272 RESID 109 (Y): CA 56.270 56.270 57.537 -1.267 RESID 109 (Y): CB 34.500 34.500 38.580 -4.080 RESID 109 (Y): H 8.011 8.011 8.870 -0.859 RESID 110 (N): N 125.398 125.398 117.421 7.977 RESID 110 (N): HA 4.802 4.802 5.197 -0.395 RESID 110 (N): CA 53.569 53.569 52.580 0.989 RESID 110 (N): CB 37.922 37.922 41.643 -3.721 RESID 110 (N): H 9.284 9.284 7.806 1.478 RESID 111 (C): N 118.921 118.921 116.646 2.275 RESID 111 (C): HA 4.910 4.910 4.086 0.824 RESID 111 (C): CA 55.986 55.986 59.717 -3.731 RESID 111 (C): CB 30.172 30.172 26.849 3.323 RESID 111 (C): H 9.171 9.171 9.018 0.153 RESID 112 (G): N 114.064 114.064 107.562 6.502 RESID 112 (G): CA 43.281 43.281 44.361 -1.080 RESID 112 (G): H 7.840 7.840 8.091 -0.251 RESID 113 (G): N 112.541 112.541 110.114 2.427 RESID 113 (G): CA 41.193 41.193 44.615 -3.422 RESID 113 (G): H 9.023 9.023 7.912 1.111 RESID 114 (K): N 119.130 119.130 121.175 -2.045 RESID 114 (K): HA 4.260 4.260 4.295 -0.035 RESID 114 (K): CA 52.750 52.750 56.203 -3.453 RESID 114 (K): CB 31.680 31.680 32.536 -0.856 RESID 114 (K): H 8.200 8.200 8.166 0.034 RESID 115 (G): N 108.864 108.864 108.203 0.661 RESID 115 (G): CA 43.073 43.073 45.633 -2.560 RESID 115 (G): H 8.501 8.501 8.570 -0.069 RESID 116 (H): N 113.173 113.173 120.992 -7.819 RESID 116 (H): HA 4.431 4.431 4.390 0.041 RESID 116 (H): CA 52.400 52.400 54.542 -2.142 RESID 116 (H): CB 27.530 27.530 29.740 -2.210 RESID 116 (H): H 6.665 6.665 7.680 -1.015 RESID 117 (F): N 116.353 116.353 116.834 -0.481 RESID 117 (F): HA 4.680 4.680 4.166 0.514 RESID 117 (F): CA 54.084 54.084 58.070 -3.986 RESID 117 (F): CB 38.264 38.264 36.008 2.256 RESID 117 (F): H 8.529 8.529 8.605 -0.076 RESID 118 (G): N 108.977 108.977 106.564 2.413 RESID 118 (G): CA 45.361 45.361 46.766 -1.405 RESID 118 (G): H 8.870 8.870 8.445 0.425 RESID 119 (D): N 117.997 117.997 120.243 -2.246 RESID 119 (D): HA 4.344 4.344 4.347 -0.003 RESID 119 (D): CA 53.504 53.504 56.926 -3.422 RESID 119 (D): CB 37.810 37.810 40.967 -3.157 RESID 119 (D): H 7.892 7.892 8.128 -0.236 RESID 120 (D): N 116.782 116.782 118.661 -1.879 RESID 120 (D): HA 4.855 4.855 4.712 0.143 RESID 120 (D): CA 50.685 50.685 54.550 -3.865 RESID 120 (D): CB 40.199 40.199 42.466 -2.267 RESID 120 (D): H 7.730 7.730 7.980 -0.250 RESID 121 (C): N 125.836 125.836 122.453 3.383 RESID 121 (C): HA 4.780 4.780 4.380 0.400 RESID 121 (C): CA 56.067 56.067 60.355 -4.288 RESID 121 (C): CB 28.200 28.200 27.297 0.903 RESID 121 (C): H 7.667 7.667 8.044 -0.377 N HA C CA CB H RESID 4 (A): 0.646 0.266 ----- -6.709 -1.402 0.250 RESID 5 (P): ----- 0.168 ----- -4.023 -1.980 ----- RESID 6 (K): 2.860 0.268 ----- -5.673 0.458 -0.355 RESID 7 (C): 13.714 -0.672 ----- -0.008 -2.825 -0.005 RESID 8 (N): 6.222 0.127 ----- -3.513 -2.742 -0.082 RESID 9 (N): 5.601 0.081 ----- -0.278 -1.673 1.812 RESID 10 (C): -4.523 0.003 ----- -2.150 1.098 0.548 RESID 11 (S): -5.503 -0.310 ----- 0.894 -2.676 -1.014 RESID 12 (Q): -0.263 -0.033 ----- -2.350 -2.590 0.524 RESID 13 (R): -1.761 0.117 ----- -3.329 1.517 0.056 RESID 14 (G): -1.219 ----- ----- -2.910 ----- -0.079 RESID 15 (H): -10.449 -0.305 ----- -0.582 -0.355 -1.025 RESID 16 (L): -5.086 0.240 ----- -4.475 -0.147 0.604 RESID 17 (K): 1.047 0.783 ----- -1.703 -1.841 0.011 RESID 18 (K): 2.714 -0.142 ----- -1.674 -3.469 0.289 RESID 19 (D): -3.032 0.227 ----- -5.305 -2.375 -0.224 RESID 20 (C): 3.210 -0.423 ----- -3.375 1.875 -0.777 RESID 21 (P): ----- ----- ----- -4.987 0.496 ----- RESID 22 (H): 0.927 ----- ----- -6.257 -2.572 0.230 RESID 23 (I): 4.530 -0.212 ----- -2.801 -0.755 1.251 RESID 24 (I): 7.162 -0.384 ----- -2.899 -3.205 1.094 RESID 25 (C): ----- ----- ----- -3.125 -0.986 ----- RESID 26 (S): 8.898 -0.255 ----- -1.156 -1.877 0.934 RESID 27 (Y): 2.195 0.470 ----- -1.314 -0.187 1.099 RESID 28 (C): 12.679 ----- ----- -1.177 1.095 0.693 RESID 29 (G): 6.190 ----- ----- -1.287 ----- 0.415 RESID 30 (A): 1.025 -0.556 ----- -0.212 -1.703 -0.205 RESID 31 (T): 4.356 ----- ----- -6.614 -1.339 0.313 RESID 32 (D): 3.859 -0.599 ----- -2.105 -5.025 1.739 RESID 33 (D): 1.569 ----- ----- -0.393 1.910 0.063 RESID 34 (H): -7.738 ----- ----- -3.527 7.107 -0.761 RESID 35 (Y): -9.206 ----- ----- -2.333 -3.008 0.472 RESID 36 (S): -0.923 ----- ----- -3.481 -3.366 -0.319 RESID 37 (R): -0.574 ----- ----- -5.553 -2.262 0.519 RESID 38 (H): 10.713 ----- ----- 0.475 ----- -0.005 RESID 39 (C): ----- 0.451 ----- -10.140 2.385 ----- RESID 40 (P): ----- -0.275 ----- -3.557 -0.850 ----- RESID 41 (K): -2.910 -0.402 ----- -2.199 -4.662 0.376 RESID 42 (A): 0.865 -1.155 ----- -0.899 -4.501 -0.242 RESID 43 (I): 4.324 0.240 ----- -6.104 -1.073 -1.528 RESID 44 (Q): 6.604 0.100 ----- -4.607 -0.941 0.200 RESID 45 (C): 9.504 -0.496 ----- -0.059 -1.308 0.334 RESID 46 (S): -1.035 0.275 ----- -2.532 -1.299 -0.832 RESID 47 (K): 13.529 0.453 ----- -1.698 0.964 0.771 RESID 48 (C): ----- 0.100 ----- -8.401 -1.379 0.067 RESID 49 (D): ----- -0.040 ----- 0.700 -2.420 1.129 RESID 50 (E): -0.019 0.317 ----- -4.164 -0.064 -0.616 RESID 51 (V): 11.111 -0.366 ----- -2.855 -3.877 0.778 RESID 52 (G): 2.232 ----- ----- -2.148 ----- 0.803 RESID 53 (H): -7.630 -0.056 ----- -1.664 1.073 -0.610 RESID 54 (Y): -7.905 0.310 ----- -7.514 -1.522 -0.344 RESID 55 (R): 9.260 -0.062 ----- -1.059 -1.585 0.404 RESID 56 (S): 3.816 ----- ----- -2.046 0.125 0.616 RESID 57 (Q): 9.777 0.194 ----- -2.707 0.047 0.502 RESID 58 (C): 11.484 0.533 ----- -4.767 4.027 -0.397 RESID 62 (W): ----- ----- ----- 3.079 -3.829 ----- RESID 63 (K): -0.582 ----- ----- -3.845 -4.777 1.172 RESID 64 (K): -11.634 ----- ----- -2.493 ----- -0.075 RESID 65 (V): 2.544 0.085 ----- -3.492 -3.191 -0.133 RESID 66 (Q): 2.171 ----- ----- -3.590 1.550 -0.112 RESID 67 (C): 4.124 -0.552 ----- 0.909 1.974 0.138 RESID 68 (T): ----- -0.077 ----- -3.763 -3.679 ----- RESID 69 (L): 8.444 -0.431 ----- 0.429 -1.791 1.294 RESID 70 (C): -0.737 -0.534 ----- -3.982 -1.307 1.318 RESID 71 (K): 0.716 -0.314 ----- -2.195 -0.156 0.022 RESID 74 (K): ----- ----- ----- -0.382 -1.516 ----- RESID 75 (H): -6.504 -0.462 ----- -2.556 -2.567 -1.032 RESID 78 (E): 0.924 -0.142 ----- -1.833 4.993 1.033 RESID 81 (P): ----- -0.247 ----- -2.437 -2.760 ----- RESID 82 (S): -0.287 -0.585 ----- 0.933 -4.625 0.646 RESID 83 (I): -2.458 ----- ----- -1.962 0.359 -0.923 RESID 84 (W): -8.086 ----- ----- -1.950 -4.971 0.497 RESID 85 (R): -4.135 ----- ----- -4.255 -1.098 -0.687 RESID 86 (A): ----- -0.270 ----- -3.230 -1.320 ----- RESID 87 (Y): -1.642 -0.033 ----- -3.633 1.483 -0.306 RESID 89 (L): ----- ----- ----- 1.243 -6.118 ----- RESID 90 (V): -0.334 ----- ----- -2.394 -2.916 0.731 RESID 91 (D): 6.116 ----- ----- -4.084 -3.118 -0.213 RESID 92 (D): ----- ----- ----- -2.463 -3.229 ----- RESID 93 (N): -1.977 ----- ----- -2.982 -2.323 -0.336 RESID 94 (E): -0.517 ----- ----- -1.699 -0.729 -0.611 RESID 95 (K): 1.432 -0.168 ----- -2.703 -3.054 0.249 RESID 96 (A): -0.675 -0.313 ----- -1.715 -3.680 -0.251 RESID 97 (K): 1.009 0.474 ----- -4.044 ----- -0.162 RESID 98 (P): ----- 0.092 ----- -3.739 -2.480 ----- RESID 99 (K): 8.027 0.440 ----- -4.728 1.773 -0.341 RESID 102 (P): ----- -0.035 ----- -1.462 -2.954 ----- RESID 103 (F): 0.535 ----- ----- -1.430 ----- 0.125 RESID 105 (T): ----- 0.521 ----- -2.523 -1.611 ----- RESID 106 (I): 2.364 0.574 ----- -3.932 -1.590 0.490 RESID 107 (Y): -7.440 -0.188 ----- -0.684 -3.695 0.827 RESID 108 (C): 10.857 -0.238 ----- -3.382 -1.261 -0.305 RESID 109 (Y): 4.203 -0.272 ----- -1.267 -4.080 -0.859 RESID 110 (N): 7.977 -0.395 ----- 0.989 -3.721 1.478 RESID 111 (C): 2.275 0.824 ----- -3.731 3.323 0.153 RESID 112 (G): 6.502 ----- ----- -1.080 ----- -0.251 RESID 113 (G): 2.427 ----- ----- -3.422 ----- 1.111 RESID 114 (K): -2.045 -0.035 ----- -3.453 -0.856 0.034 RESID 115 (G): 0.661 ----- ----- -2.560 ----- -0.069 RESID 116 (H): -7.819 0.041 ----- -2.142 -2.210 -1.015 RESID 117 (F): -0.481 0.514 ----- -3.986 2.256 -0.076 RESID 118 (G): 2.413 ----- ----- -1.405 ----- 0.425 RESID 119 (D): -2.246 -0.003 ----- -3.422 -3.157 -0.236 RESID 120 (D): -1.879 0.143 ----- -3.865 -2.267 -0.250 RESID 121 (C): 3.383 0.400 ----- -4.288 0.903 -0.377 DATA CS_STAT_INFO N RMS: 5.761 ppm Count: 89 Average Difference: -1.495 +/- 5.596 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 86 Average Difference: -0.009 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.379 ppm Count: 106 Average Difference: 2.665 +/- 2.087 ppm DATA CS_STAT_INFO CB RMS: 2.652 ppm Count: 95 Average Difference: 1.339 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 91 Average Difference: -0.142 +/- 0.674 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.287 3.066 RESID 3 (A): HA 4.195 4.195 4.736 -0.541 RESID 3 (A): CA 49.578 49.578 51.505 -1.927 RESID 3 (A): CB 16.811 16.811 20.496 -3.685 RESID 3 (A): H 8.182 8.182 7.614 0.568 RESID 4 (A): N 124.707 124.707 123.520 1.187 RESID 4 (A): HA 4.460 4.460 4.515 -0.055 RESID 4 (A): CA 47.760 47.760 53.498 -5.738 RESID 4 (A): CB 15.798 15.798 17.467 -1.669 RESID 4 (A): H 8.151 8.151 8.706 -0.555 RESID 5 (P): HA 4.470 4.470 4.360 0.110 RESID 5 (P): CA 59.320 59.320 63.914 -4.594 RESID 5 (P): CB 29.800 29.800 31.936 -2.136 RESID 6 (K): N 121.400 121.400 115.316 6.084 RESID 6 (K): HA 4.263 4.263 3.948 0.315 RESID 6 (K): CA 52.630 52.630 58.096 -5.466 RESID 6 (K): CB 32.000 32.000 30.601 1.399 RESID 6 (K): H 8.230 8.230 8.803 -0.573 RESID 7 (C): N 128.995 128.995 115.616 13.379 RESID 7 (C): HA 4.114 4.114 4.989 -0.875 RESID 7 (C): CA 57.020 57.020 57.361 -0.341 RESID 7 (C): CB 27.720 27.720 30.979 -3.259 RESID 7 (C): H 8.354 8.354 7.916 0.438 RESID 8 (N): N 127.325 127.325 119.014 8.311 RESID 8 (N): HA 4.705 4.705 4.868 -0.163 RESID 8 (N): CA 51.910 51.910 52.752 -0.842 RESID 8 (N): CB 35.930 35.930 39.561 -3.631 RESID 8 (N): H 8.659 8.659 8.513 0.146 RESID 9 (N): N 122.394 122.394 122.256 0.138 RESID 9 (N): HA 4.800 4.800 4.352 0.448 RESID 9 (N): CA 53.312 53.312 55.770 -2.458 RESID 9 (N): CB 37.875 37.875 37.355 0.520 RESID 9 (N): H 9.861 9.861 8.896 0.965 RESID 10 (C): N 117.508 117.508 119.206 -1.698 RESID 10 (C): HA 4.705 4.705 4.569 0.136 RESID 10 (C): CA 56.350 56.350 59.032 -2.682 RESID 10 (C): CB 29.540 29.540 28.391 1.149 RESID 10 (C): H 8.814 8.814 8.031 0.783 RESID 11 (S): N 115.934 115.934 115.041 0.893 RESID 11 (S): HA 4.150 4.150 4.096 0.054 RESID 11 (S): CA 58.769 58.769 59.333 -0.564 RESID 11 (S): CB 59.635 59.635 61.676 -2.041 RESID 11 (S): H 7.821 7.821 8.501 -0.680 RESID 12 (Q): N 120.325 120.325 115.788 4.537 RESID 12 (Q): HA 4.361 4.361 4.432 -0.071 RESID 12 (Q): CA 52.870 52.870 55.651 -2.781 RESID 12 (Q): CB 27.913 27.913 30.154 -2.241 RESID 12 (Q): H 8.311 8.311 8.461 -0.150 RESID 13 (R): N 118.657 118.657 120.627 -1.970 RESID 13 (R): HA 4.368 4.368 4.588 -0.220 RESID 13 (R): CA 53.030 53.030 55.250 -2.220 RESID 13 (R): CB 32.300 32.300 32.313 -0.013 RESID 13 (R): H 8.430 8.430 7.661 0.769 RESID 14 (G): N 107.015 107.015 110.767 -3.752 RESID 14 (G): CA 42.730 42.730 45.578 -2.848 RESID 14 (G): H 8.706 8.706 8.737 -0.031 RESID 15 (H): N 113.397 113.397 119.075 -5.678 RESID 15 (H): HA 4.600 4.600 4.587 0.013 RESID 15 (H): CA 52.436 52.436 53.182 -0.746 RESID 15 (H): CB 27.887 27.887 27.661 0.226 RESID 15 (H): H 6.998 6.998 7.635 -0.637 RESID 16 (L): N 117.239 117.239 122.501 -5.262 RESID 16 (L): HA 4.585 4.585 4.280 0.305 RESID 16 (L): CA 50.529 50.529 55.074 -4.545 RESID 16 (L): CB 42.196 42.196 42.447 -0.251 RESID 16 (L): H 8.614 8.614 8.001 0.613 RESID 17 (K): N 122.561 122.561 121.523 1.038 RESID 17 (K): HA 4.780 4.780 3.986 0.794 RESID 17 (K): CA 57.764 57.764 59.288 -1.524 RESID 17 (K): CB 29.801 29.801 31.879 -2.078 RESID 17 (K): H 8.681 8.681 8.807 -0.126 RESID 18 (K): N 117.626 117.626 113.854 3.772 RESID 18 (K): HA 4.104 4.104 4.250 -0.146 RESID 18 (K): CA 55.819 55.819 57.529 -1.710 RESID 18 (K): CB 28.755 28.755 31.496 -2.741 RESID 18 (K): H 8.320 8.320 8.211 0.109 RESID 19 (D): N 118.071 118.071 119.192 -1.121 RESID 19 (D): HA 4.850 4.850 4.668 0.182 RESID 19 (D): CA 50.832 50.832 55.946 -5.114 RESID 19 (D): CB 39.900 39.900 41.961 -2.061 RESID 19 (D): H 7.770 7.770 7.871 -0.101 RESID 20 (C): N 123.265 123.265 120.718 2.547 RESID 20 (C): HA 3.702 3.702 3.897 -0.195 RESID 20 (C): CA 59.556 59.556 56.953 2.603 RESID 20 (C): CB 28.496 28.496 27.395 1.101 RESID 20 (C): H 7.275 7.275 7.915 -0.640 RESID 21 (P): CA 58.900 58.900 63.306 -4.406 RESID 21 (P): CB 30.720 30.720 32.333 -1.613 RESID 22 (H): N 121.576 121.576 119.717 1.859 RESID 22 (H): CA 52.484 52.484 55.117 -2.633 RESID 22 (H): CB 27.833 27.833 31.866 -4.033 RESID 22 (H): H 7.882 7.882 8.305 -0.423 RESID 23 (I): N 117.100 117.100 120.075 -2.975 RESID 23 (I): HA 4.170 4.170 4.046 0.124 RESID 23 (I): CA 57.420 57.420 60.875 -3.455 RESID 23 (I): CB 36.980 36.980 37.751 -0.771 RESID 23 (I): H 8.660 8.660 7.355 1.305 RESID 24 (I): N 126.524 126.524 123.215 3.309 RESID 24 (I): HA 3.950 3.950 4.363 -0.413 RESID 24 (I): CA 56.690 56.690 59.786 -3.096 RESID 24 (I): CB 37.176 37.176 40.853 -3.677 RESID 24 (I): H 8.486 8.486 8.098 0.388 RESID 25 (C): CA 56.014 56.014 60.440 -4.426 RESID 25 (C): CB 27.273 27.273 27.264 0.009 RESID 26 (S): N 127.811 127.811 122.408 5.403 RESID 26 (S): HA 4.050 4.050 4.142 -0.092 RESID 26 (S): CA 58.170 58.170 59.951 -1.781 RESID 26 (S): CB 60.523 60.523 62.122 -1.599 RESID 26 (S): H 9.491 9.491 9.369 0.122 RESID 27 (Y): N 124.378 124.378 117.873 6.505 RESID 27 (Y): HA 4.525 4.525 4.203 0.322 RESID 27 (Y): CA 57.890 57.890 58.405 -0.515 RESID 27 (Y): CB 37.093 37.093 37.000 0.093 RESID 27 (Y): H 9.389 9.389 7.772 1.617 RESID 28 (C): N 126.900 126.900 115.230 11.670 RESID 28 (C): CA 55.921 55.921 58.447 -2.526 RESID 28 (C): CB 30.198 30.198 30.439 -0.241 RESID 28 (C): H 8.490 8.490 8.116 0.374 RESID 29 (G): N 113.271 113.271 106.841 6.430 RESID 29 (G): CA 43.348 43.348 45.035 -1.687 RESID 29 (G): H 7.792 7.792 7.319 0.473 RESID 30 (A): N 124.805 124.805 122.688 2.117 RESID 30 (A): HA 4.119 4.119 4.187 -0.068 RESID 30 (A): CA 51.140 51.140 51.981 -0.841 RESID 30 (A): CB 17.720 17.720 19.557 -1.837 RESID 30 (A): H 8.541 8.541 7.894 0.647 RESID 31 (T): N 118.352 118.352 118.539 -0.187 RESID 31 (T): CA 58.082 58.082 65.457 -7.375 RESID 31 (T): CB 67.072 67.072 68.739 -1.667 RESID 31 (T): H 8.544 8.544 8.624 -0.080 RESID 32 (D): N 123.222 123.222 119.338 3.884 RESID 32 (D): HA 4.043 4.043 4.584 -0.541 RESID 32 (D): CA 53.149 53.149 55.578 -2.429 RESID 32 (D): CB 36.447 36.447 41.246 -4.799 RESID 32 (D): H 9.768 9.768 8.315 1.453 RESID 33 (D): N 116.889 116.889 117.943 -1.054 RESID 33 (D): CA 53.320 53.320 54.570 -1.250 RESID 33 (D): CB 43.190 43.190 42.480 0.710 RESID 33 (D): H 8.111 8.111 7.851 0.260 RESID 34 (H): N 110.849 110.849 120.513 -9.664 RESID 34 (H): CA 53.190 53.190 55.935 -2.745 RESID 34 (H): CB 37.770 37.770 30.035 7.735 RESID 34 (H): H 6.959 6.959 8.229 -1.270 RESID 35 (Y): N 117.529 117.529 122.859 -5.330 RESID 35 (Y): CA 54.137 54.137 57.118 -2.981 RESID 35 (Y): CB 37.567 37.567 41.372 -3.805 RESID 35 (Y): H 8.813 8.813 8.332 0.481 RESID 36 (S): N 121.984 121.984 117.428 4.556 RESID 36 (S): CA 57.520 57.520 60.978 -3.458 RESID 36 (S): CB 59.800 59.800 62.918 -3.118 RESID 36 (S): H 8.518 8.518 7.434 1.084 RESID 37 (R): N 119.707 119.707 117.904 1.803 RESID 37 (R): CA 51.671 51.671 57.425 -5.754 RESID 37 (R): CB 27.093 27.093 30.271 -3.178 RESID 37 (R): H 7.963 7.963 8.430 -0.467 RESID 38 (H): N 125.394 125.394 117.044 8.350 RESID 38 (H): CA 56.276 56.276 55.428 0.848 RESID 38 (H): H 7.443 7.443 8.125 -0.682 RESID 39 (C): HA 4.450 4.450 4.098 0.352 RESID 39 (C): CA 51.680 51.680 64.629 -12.949 RESID 39 (C): CB 28.240 28.240 26.742 1.498 RESID 40 (P): HA 4.310 4.310 4.411 -0.101 RESID 40 (P): CA 60.440 60.440 63.825 -3.385 RESID 40 (P): CB 30.300 30.300 31.153 -0.853 RESID 41 (K): N 121.400 121.400 117.796 3.604 RESID 41 (K): HA 4.079 4.079 4.350 -0.271 RESID 41 (K): CA 53.680 53.680 55.524 -1.844 RESID 41 (K): CB 29.641 29.641 33.284 -3.643 RESID 41 (K): H 8.650 8.650 7.847 0.803 RESID 42 (A): N 122.096 122.096 121.985 0.111 RESID 42 (A): HA 3.519 3.519 4.406 -0.887 RESID 42 (A): CA 49.591 49.591 52.715 -3.124 RESID 42 (A): CB 16.456 16.456 19.296 -2.840 RESID 42 (A): H 7.201 7.201 7.755 -0.554 RESID 43 (I): N 119.646 119.646 119.375 0.271 RESID 43 (I): HA 3.731 3.731 4.229 -0.498 RESID 43 (I): CA 57.966 57.966 60.403 -2.437 RESID 43 (I): CB 35.977 35.977 37.521 -1.544 RESID 43 (I): H 7.086 7.086 7.900 -0.814 RESID 44 (Q): N 125.541 125.541 118.944 6.597 RESID 44 (Q): HA 4.432 4.432 4.739 -0.307 RESID 44 (Q): CA 51.736 51.736 54.186 -2.450 RESID 44 (Q): CB 28.084 28.084 32.302 -4.218 RESID 44 (Q): H 7.980 7.980 7.784 0.196 RESID 45 (C): N 130.678 130.678 121.846 8.832 RESID 45 (C): HA 4.120 4.120 4.595 -0.475 RESID 45 (C): CA 57.330 57.330 59.205 -1.875 RESID 45 (C): CB 28.000 28.000 29.665 -1.665 RESID 45 (C): H 8.353 8.353 8.474 -0.121 RESID 46 (S): N 124.273 124.273 116.444 7.829 RESID 46 (S): HA 4.334 4.334 4.505 -0.171 RESID 46 (S): CA 56.923 56.923 60.271 -3.348 RESID 46 (S): CB 60.400 60.400 63.532 -3.132 RESID 46 (S): H 8.466 8.466 8.589 -0.123 RESID 47 (K): N 127.929 127.929 120.447 7.482 RESID 47 (K): HA 4.360 4.360 4.437 -0.077 RESID 47 (K): CA 56.320 56.320 56.968 -0.648 RESID 47 (K): CB 31.300 31.300 33.090 -1.790 RESID 47 (K): H 9.720 9.720 8.460 1.260 RESID 48 (C): HA 4.590 4.590 4.841 -0.251 RESID 48 (C): CA 51.500 51.500 55.737 -4.237 RESID 48 (C): CB 28.100 28.100 31.042 -2.942 RESID 48 (C): H 8.600 8.600 7.532 1.068 RESID 49 (D): HA 4.710 4.710 4.533 0.177 RESID 49 (D): CA 54.300 54.300 55.330 -1.030 RESID 49 (D): CB 41.200 41.200 40.982 0.218 RESID 49 (D): H 8.830 8.830 8.357 0.473 RESID 50 (E): N 118.700 118.700 117.699 1.001 RESID 50 (E): HA 4.295 4.295 4.035 0.260 RESID 50 (E): CA 54.340 54.340 56.973 -2.633 RESID 50 (E): CB 28.500 28.500 29.596 -1.096 RESID 50 (E): H 8.226 8.226 8.555 -0.329 RESID 51 (V): N 118.593 118.593 115.899 2.694 RESID 51 (V): HA 4.273 4.273 4.246 0.027 RESID 51 (V): CA 59.380 59.380 63.654 -4.274 RESID 51 (V): CB 30.250 30.250 32.206 -1.956 RESID 51 (V): H 8.216 8.216 7.951 0.265 RESID 52 (G): N 110.908 110.908 107.088 3.820 RESID 52 (G): CA 42.690 42.690 46.251 -3.561 RESID 52 (G): H 8.630 8.630 8.476 0.154 RESID 53 (H): N 113.633 113.633 116.677 -3.044 RESID 53 (H): HA 4.590 4.590 4.563 0.027 RESID 53 (H): CA 52.450 52.450 54.822 -2.372 RESID 53 (H): CB 28.040 28.040 30.253 -2.213 RESID 53 (H): H 6.855 6.855 7.439 -0.584 RESID 54 (Y): N 115.154 115.154 119.809 -4.655 RESID 54 (Y): HA 4.170 4.170 4.453 -0.283 RESID 54 (Y): CA 53.800 53.800 57.380 -3.579 RESID 54 (Y): CB 36.629 36.629 37.989 -1.360 RESID 54 (Y): H 8.054 8.054 8.259 -0.205 RESID 55 (R): N 126.509 126.509 124.364 2.145 RESID 55 (R): HA 3.599 3.599 3.833 -0.234 RESID 55 (R): CA 55.823 55.823 57.025 -1.202 RESID 55 (R): CB 26.221 26.221 28.135 -1.914 RESID 55 (R): H 8.490 8.490 8.995 -0.505 RESID 56 (S): N 116.450 116.450 108.702 7.748 RESID 56 (S): CA 56.523 56.523 60.370 -3.847 RESID 56 (S): CB 62.261 62.261 62.462 -0.201 RESID 56 (S): H 8.247 8.247 8.478 -0.231 RESID 57 (Q): N 124.678 124.678 118.478 6.200 RESID 57 (Q): HA 4.174 4.174 4.491 -0.317 RESID 57 (Q): CA 53.610 53.610 54.976 -1.366 RESID 57 (Q): CB 27.060 27.060 30.909 -3.849 RESID 57 (Q): H 8.702 8.702 7.832 0.870 RESID 58 (C): N 126.577 126.577 116.324 10.253 RESID 58 (C): HA 4.416 4.416 3.641 0.775 RESID 58 (C): CA 55.001 55.001 58.925 -3.924 RESID 58 (C): CB 31.080 31.080 24.651 6.429 RESID 58 (C): H 7.694 7.694 7.747 -0.053 RESID 62 (W): CA 59.791 59.791 57.335 2.456 RESID 62 (W): CB 27.411 27.411 31.359 -3.948 RESID 63 (K): N 121.641 121.641 125.056 -3.415 RESID 63 (K): CA 52.372 52.372 55.901 -3.529 RESID 63 (K): CB 27.792 27.792 33.172 -5.380 RESID 63 (K): H 8.033 8.033 7.915 0.118 RESID 64 (K): N 111.775 111.775 118.157 -6.382 RESID 64 (K): CA 53.743 53.743 55.010 -1.267 RESID 64 (K): H 8.104 8.104 5.714 2.390 RESID 65 (V): N 122.037 122.037 119.240 2.797 RESID 65 (V): HA 4.040 4.040 4.211 -0.171 RESID 65 (V): CA 59.290 59.290 60.251 -0.961 RESID 65 (V): CB 29.411 29.411 33.811 -4.400 RESID 65 (V): H 8.306 8.306 8.207 0.099 RESID 66 (Q): N 121.994 121.994 123.654 -1.660 RESID 66 (Q): CA 53.603 53.603 57.436 -3.833 RESID 66 (Q): CB 30.300 30.300 28.979 1.321 RESID 66 (Q): H 8.360 8.360 8.577 -0.217 RESID 67 (C): N 121.582 121.582 117.716 3.866 RESID 67 (C): HA 4.039 4.039 4.789 -0.750 RESID 67 (C): CA 59.215 59.215 57.367 1.848 RESID 67 (C): CB 30.532 30.532 30.172 0.360 RESID 67 (C): H 8.032 8.032 7.790 0.242 RESID 68 (T): HA 4.046 4.046 4.493 -0.447 RESID 68 (T): CA 61.228 61.228 63.379 -2.151 RESID 68 (T): CB 65.371 65.371 69.040 -3.669 RESID 69 (L): N 124.335 124.335 116.897 7.438 RESID 69 (L): HA 4.382 4.382 4.484 -0.102 RESID 69 (L): CA 54.429 54.429 55.183 -0.754 RESID 69 (L): CB 39.790 39.790 43.390 -3.600 RESID 69 (L): H 9.024 9.024 7.913 1.111 RESID 70 (C): N 118.876 118.876 120.451 -1.575 RESID 70 (C): HA 4.336 4.336 4.664 -0.328 RESID 70 (C): CA 53.145 53.145 58.869 -5.724 RESID 70 (C): CB 29.863 29.863 29.202 0.661 RESID 70 (C): H 8.716 8.716 7.588 1.128 RESID 71 (K): N 122.961 122.961 121.318 1.643 RESID 71 (K): HA 4.167 4.167 4.531 -0.364 RESID 71 (K): CA 53.835 53.835 56.487 -2.652 RESID 71 (K): CB 33.520 33.520 32.608 0.912 RESID 71 (K): H 8.505 8.505 8.406 0.099 RESID 74 (K): CA 56.238 56.238 55.751 0.487 RESID 74 (K): CB 31.243 31.243 31.422 -0.179 RESID 75 (H): N 111.915 111.915 118.459 -6.544 RESID 75 (H): HA 4.460 4.460 5.029 -0.569 RESID 75 (H): CA 52.255 52.255 54.760 -2.505 RESID 75 (H): CB 28.700 28.700 31.383 -2.683 RESID 75 (H): H 6.732 6.732 7.629 -0.897 RESID 78 (E): N 118.980 118.980 118.022 0.958 RESID 78 (E): HA 4.010 4.010 4.175 -0.165 RESID 78 (E): CA 56.480 56.480 58.086 -1.606 RESID 78 (E): CB 34.350 34.350 29.630 4.720 RESID 78 (E): H 8.831 8.831 8.246 0.585 RESID 81 (P): HA 4.280 4.280 4.309 -0.029 RESID 81 (P): CA 61.512 61.512 65.128 -3.616 RESID 81 (P): CB 29.514 29.514 32.032 -2.518 RESID 82 (S): N 116.172 116.172 111.820 4.352 RESID 82 (S): HA 4.105 4.105 4.579 -0.474 RESID 82 (S): CA 58.317 58.317 58.131 0.186 RESID 82 (S): CB 60.104 60.104 63.534 -3.430 RESID 82 (S): H 8.684 8.684 8.149 0.535 RESID 83 (I): N 118.847 118.847 123.405 -4.558 RESID 83 (I): CA 59.168 59.168 61.059 -1.891 RESID 83 (I): CB 38.482 38.482 39.102 -0.620 RESID 83 (I): H 7.424 7.424 7.552 -0.128 RESID 84 (W): N 115.140 115.140 129.880 -14.740 RESID 84 (W): CA 54.593 54.593 57.725 -3.132 RESID 84 (W): CB 25.868 25.868 30.076 -4.208 RESID 84 (W): H 8.131 8.131 8.420 -0.289 RESID 85 (R): N 118.936 118.936 123.625 -4.689 RESID 85 (R): CA 51.218 51.218 54.390 -3.172 RESID 85 (R): CB 29.330 29.330 31.850 -2.520 RESID 85 (R): H 7.884 7.884 7.259 0.625 RESID 86 (A): HA 3.970 3.970 4.170 -0.200 RESID 86 (A): CA 50.020 50.020 51.536 -1.516 RESID 86 (A): CB 16.400 16.400 19.551 -3.151 RESID 87 (Y): N 117.965 117.965 117.742 0.223 RESID 87 (Y): HA 4.456 4.456 4.688 -0.232 RESID 87 (Y): CA 54.928 54.928 57.488 -2.560 RESID 87 (Y): CB 40.012 40.012 40.825 -0.813 RESID 87 (Y): H 7.733 7.733 8.304 -0.571 RESID 89 (L): CA 55.641 55.641 56.166 -0.525 RESID 89 (L): CB 36.799 36.799 41.529 -4.731 RESID 90 (V): N 118.969 118.969 119.492 -0.523 RESID 90 (V): CA 59.110 59.110 62.404 -3.294 RESID 90 (V): CB 30.127 30.127 34.673 -4.546 RESID 90 (V): H 8.944 8.944 7.911 1.033 RESID 91 (D): N 127.947 127.947 124.865 3.082 RESID 91 (D): CA 49.968 49.968 53.448 -3.480 RESID 91 (D): CB 38.862 38.862 43.866 -5.004 RESID 91 (D): H 8.320 8.320 8.389 -0.069 RESID 92 (D): CA 52.018 52.018 53.515 -1.497 RESID 92 (D): CB 38.447 38.447 40.530 -2.083 RESID 93 (N): N 118.727 118.727 119.890 -1.163 RESID 93 (N): CA 51.153 51.153 53.179 -2.026 RESID 93 (N): CB 36.371 36.371 39.026 -2.655 RESID 93 (N): H 8.396 8.396 8.029 0.367 RESID 94 (E): N 120.824 120.824 120.217 0.607 RESID 94 (E): CA 54.389 54.389 57.512 -3.123 RESID 94 (E): CB 27.270 27.270 29.488 -2.219 RESID 94 (E): H 8.266 8.266 8.536 -0.270 RESID 95 (K): N 121.079 121.079 124.460 -3.381 RESID 95 (K): HA 4.156 4.156 4.509 -0.353 RESID 95 (K): CA 53.841 53.841 55.783 -1.942 RESID 95 (K): CB 30.173 30.173 33.240 -3.067 RESID 95 (K): H 8.055 8.055 8.325 -0.270 RESID 96 (A): N 124.103 124.103 123.972 0.131 RESID 96 (A): HA 4.202 4.202 4.167 0.035 RESID 96 (A): CA 49.727 49.727 52.430 -2.703 RESID 96 (A): CB 16.752 16.752 18.886 -2.134 RESID 96 (A): H 8.053 8.053 8.410 -0.357 RESID 97 (K): N 121.893 121.893 120.177 1.716 RESID 97 (K): HA 4.885 4.885 4.633 0.252 RESID 97 (K): CA 51.459 51.459 54.634 -3.175 RESID 97 (K): H 8.091 8.091 8.324 -0.233 RESID 98 (P): HA 4.436 4.436 4.494 -0.058 RESID 98 (P): CA 60.025 60.025 62.475 -2.450 RESID 98 (P): CB 29.542 29.542 32.275 -2.733 RESID 99 (K): N 121.497 121.497 119.314 2.183 RESID 99 (K): HA 4.365 4.365 4.161 0.204 RESID 99 (K): CA 52.659 52.659 56.823 -4.164 RESID 99 (K): CB 31.973 31.973 32.183 -0.210 RESID 99 (K): H 8.241 8.241 8.227 0.014 RESID 102 (P): HA 4.267 4.267 4.532 -0.265 RESID 102 (P): CA 61.403 61.403 63.108 -1.705 RESID 102 (P): CB 29.457 29.457 32.019 -2.562 RESID 103 (F): N 118.755 118.755 121.897 -3.142 RESID 103 (F): CA 56.059 56.059 59.136 -3.077 RESID 103 (F): H 8.675 8.675 9.002 -0.327 RESID 105 (T): HA 4.630 4.630 4.575 0.055 RESID 105 (T): CA 59.356 59.356 61.155 -1.799 RESID 105 (T): CB 67.299 67.299 70.062 -2.763 RESID 106 (I): N 124.035 124.035 119.787 4.248 RESID 106 (I): HA 4.631 4.631 4.215 0.416 RESID 106 (I): CA 57.730 57.730 59.627 -1.897 RESID 106 (I): CB 36.907 36.907 38.913 -2.006 RESID 106 (I): H 7.833 7.833 8.018 -0.185 RESID 107 (Y): N 118.339 118.339 121.646 -3.307 RESID 107 (Y): HA 4.540 4.540 4.287 0.253 RESID 107 (Y): CA 55.828 55.828 58.461 -2.633 RESID 107 (Y): CB 37.240 37.240 39.127 -1.887 RESID 107 (Y): H 8.925 8.925 8.221 0.704 RESID 108 (C): N 130.380 130.380 117.351 13.029 RESID 108 (C): HA 4.120 4.120 4.506 -0.386 RESID 108 (C): CA 55.950 55.950 57.819 -1.869 RESID 108 (C): CB 27.900 27.900 30.255 -2.355 RESID 108 (C): H 8.335 8.335 8.247 0.088 RESID 109 (Y): N 126.618 126.618 124.083 2.535 RESID 109 (Y): HA 4.400 4.400 4.969 -0.569 RESID 109 (Y): CA 56.270 56.270 58.285 -2.015 RESID 109 (Y): CB 34.500 34.500 38.980 -4.480 RESID 109 (Y): H 8.011 8.011 8.681 -0.670 RESID 110 (N): N 125.398 125.398 119.770 5.628 RESID 110 (N): HA 4.802 4.802 4.755 0.047 RESID 110 (N): CA 53.569 53.569 54.517 -0.948 RESID 110 (N): CB 37.922 37.922 38.562 -0.640 RESID 110 (N): H 9.284 9.284 8.700 0.584 RESID 111 (C): N 118.921 118.921 116.424 2.497 RESID 111 (C): HA 4.910 4.910 4.978 -0.068 RESID 111 (C): CA 55.986 55.986 58.728 -2.742 RESID 111 (C): CB 30.172 30.172 29.441 0.731 RESID 111 (C): H 9.171 9.171 8.338 0.833 RESID 112 (G): N 114.064 114.064 109.289 4.775 RESID 112 (G): CA 43.281 43.281 44.957 -1.676 RESID 112 (G): H 7.840 7.840 7.804 0.036 RESID 113 (G): N 112.541 112.541 106.010 6.531 RESID 113 (G): CA 41.193 41.193 44.187 -2.994 RESID 113 (G): H 9.023 9.023 8.306 0.717 RESID 114 (K): N 119.130 119.130 119.808 -0.678 RESID 114 (K): HA 4.260 4.260 3.922 0.338 RESID 114 (K): CA 52.750 52.750 57.922 -5.172 RESID 114 (K): CB 31.680 31.680 32.545 -0.866 RESID 114 (K): H 8.200 8.200 8.243 -0.043 RESID 115 (G): N 108.864 108.864 113.444 -4.580 RESID 115 (G): CA 43.073 43.073 45.322 -2.248 RESID 115 (G): H 8.501 8.501 9.064 -0.563 RESID 116 (H): N 113.173 113.173 117.672 -4.499 RESID 116 (H): HA 4.431 4.431 4.624 -0.193 RESID 116 (H): CA 52.400 52.400 53.722 -1.322 RESID 116 (H): CB 27.530 27.530 30.831 -3.301 RESID 116 (H): H 6.665 6.665 7.816 -1.151 RESID 117 (F): N 116.353 116.353 120.385 -4.032 RESID 117 (F): HA 4.680 4.680 4.348 0.332 RESID 117 (F): CA 54.084 54.084 56.771 -2.687 RESID 117 (F): CB 38.264 38.264 36.540 1.724 RESID 117 (F): H 8.529 8.529 8.579 -0.050 RESID 118 (G): N 108.977 108.977 108.277 0.700 RESID 118 (G): CA 45.361 45.361 46.890 -1.529 RESID 118 (G): H 8.870 8.870 7.855 1.015 RESID 119 (D): N 117.997 117.997 120.102 -2.105 RESID 119 (D): HA 4.344 4.344 4.441 -0.097 RESID 119 (D): CA 53.504 53.504 56.792 -3.288 RESID 119 (D): CB 37.810 37.810 41.097 -3.287 RESID 119 (D): H 7.892 7.892 8.238 -0.346 RESID 120 (D): N 116.782 116.782 118.939 -2.157 RESID 120 (D): HA 4.855 4.855 4.758 0.097 RESID 120 (D): CA 50.685 50.685 54.923 -4.238 RESID 120 (D): CB 40.199 40.199 41.225 -1.026 RESID 120 (D): H 7.730 7.730 7.934 -0.204 RESID 121 (C): N 125.836 125.836 118.809 7.027 RESID 121 (C): HA 4.780 4.780 4.440 0.340 RESID 121 (C): CA 56.067 56.067 58.538 -2.471 RESID 121 (C): CB 28.200 28.200 27.128 1.071 RESID 121 (C): H 7.667 7.667 7.587 0.080 N HA C CA CB H RESID 4 (A): 1.187 -0.055 ----- -5.738 -1.669 -0.555 RESID 5 (P): ----- 0.110 ----- -4.594 -2.136 ----- RESID 6 (K): 6.084 0.315 ----- -5.466 1.399 -0.573 RESID 7 (C): 13.379 -0.875 ----- -0.341 -3.259 0.438 RESID 8 (N): 8.311 -0.163 ----- -0.842 -3.631 0.146 RESID 9 (N): 0.138 0.448 ----- -2.458 0.520 0.965 RESID 10 (C): -1.698 0.136 ----- -2.682 1.149 0.783 RESID 11 (S): 0.893 0.054 ----- -0.564 -2.041 -0.680 RESID 12 (Q): 4.537 -0.071 ----- -2.781 -2.241 -0.150 RESID 13 (R): -1.970 -0.220 ----- -2.220 -0.013 0.769 RESID 14 (G): -3.752 ----- ----- -2.848 ----- -0.031 RESID 15 (H): -5.678 0.013 ----- -0.746 0.226 -0.637 RESID 16 (L): -5.262 0.305 ----- -4.545 -0.251 0.613 RESID 17 (K): 1.038 0.794 ----- -1.524 -2.078 -0.126 RESID 18 (K): 3.772 -0.146 ----- -1.710 -2.741 0.109 RESID 19 (D): -1.121 0.182 ----- -5.114 -2.061 -0.101 RESID 20 (C): 2.547 -0.195 ----- 2.603 1.101 -0.640 RESID 21 (P): ----- ----- ----- -4.406 -1.613 ----- RESID 22 (H): 1.859 ----- ----- -2.633 -4.033 -0.423 RESID 23 (I): -2.975 0.124 ----- -3.455 -0.771 1.305 RESID 24 (I): 3.309 -0.413 ----- -3.096 -3.677 0.388 RESID 25 (C): ----- ----- ----- -4.426 0.009 ----- RESID 26 (S): 5.403 -0.092 ----- -1.781 -1.599 0.122 RESID 27 (Y): 6.505 0.322 ----- -0.515 0.093 1.617 RESID 28 (C): 11.670 ----- ----- -2.526 -0.241 0.374 RESID 29 (G): 6.430 ----- ----- -1.687 ----- 0.473 RESID 30 (A): 2.117 -0.068 ----- -0.841 -1.837 0.647 RESID 31 (T): -0.187 ----- ----- -7.375 -1.667 -0.080 RESID 32 (D): 3.884 -0.541 ----- -2.429 -4.799 1.453 RESID 33 (D): -1.054 ----- ----- -1.250 0.710 0.260 RESID 34 (H): -9.664 ----- ----- -2.745 7.735 -1.270 RESID 35 (Y): -5.330 ----- ----- -2.981 -3.805 0.481 RESID 36 (S): 4.556 ----- ----- -3.458 -3.118 1.084 RESID 37 (R): 1.803 ----- ----- -5.754 -3.178 -0.467 RESID 38 (H): 8.350 ----- ----- 0.848 ----- -0.682 RESID 39 (C): ----- 0.352 ----- -12.949 1.498 ----- RESID 40 (P): ----- -0.101 ----- -3.385 -0.853 ----- RESID 41 (K): 3.604 -0.271 ----- -1.844 -3.643 0.803 RESID 42 (A): 0.111 -0.887 ----- -3.124 -2.840 -0.554 RESID 43 (I): 0.271 -0.498 ----- -2.437 -1.544 -0.814 RESID 44 (Q): 6.597 -0.307 ----- -2.450 -4.218 0.196 RESID 45 (C): 8.832 -0.475 ----- -1.875 -1.665 -0.121 RESID 46 (S): 7.829 -0.171 ----- -3.348 -3.132 -0.123 RESID 47 (K): 7.482 -0.077 ----- -0.648 -1.790 1.260 RESID 48 (C): ----- -0.251 ----- -4.237 -2.942 1.068 RESID 49 (D): ----- 0.177 ----- -1.030 0.218 0.473 RESID 50 (E): 1.001 0.260 ----- -2.633 -1.096 -0.329 RESID 51 (V): 2.694 0.027 ----- -4.274 -1.956 0.265 RESID 52 (G): 3.820 ----- ----- -3.561 ----- 0.154 RESID 53 (H): -3.044 0.027 ----- -2.372 -2.213 -0.584 RESID 54 (Y): -4.655 -0.283 ----- -3.579 -1.360 -0.205 RESID 55 (R): 2.145 -0.234 ----- -1.202 -1.914 -0.505 RESID 56 (S): 7.748 ----- ----- -3.847 -0.201 -0.231 RESID 57 (Q): 6.200 -0.317 ----- -1.366 -3.849 0.870 RESID 58 (C): 10.253 0.775 ----- -3.924 6.429 -0.053 RESID 62 (W): ----- ----- ----- 2.456 -3.948 ----- RESID 63 (K): -3.415 ----- ----- -3.529 -5.380 0.118 RESID 64 (K): -6.382 ----- ----- -1.267 ----- 2.390 RESID 65 (V): 2.797 -0.171 ----- -0.961 -4.400 0.099 RESID 66 (Q): -1.660 ----- ----- -3.833 1.321 -0.217 RESID 67 (C): 3.866 -0.750 ----- 1.848 0.360 0.242 RESID 68 (T): ----- -0.447 ----- -2.151 -3.669 ----- RESID 69 (L): 7.438 -0.102 ----- -0.754 -3.600 1.111 RESID 70 (C): -1.575 -0.328 ----- -5.724 0.661 1.128 RESID 71 (K): 1.643 -0.364 ----- -2.652 0.912 0.099 RESID 74 (K): ----- ----- ----- 0.487 -0.179 ----- RESID 75 (H): -6.544 -0.569 ----- -2.505 -2.683 -0.897 RESID 78 (E): 0.958 -0.165 ----- -1.606 4.720 0.585 RESID 81 (P): ----- -0.029 ----- -3.616 -2.518 ----- RESID 82 (S): 4.352 -0.474 ----- 0.186 -3.430 0.535 RESID 83 (I): -4.558 ----- ----- -1.891 -0.620 -0.128 RESID 84 (W): -14.740 ----- ----- -3.132 -4.208 -0.289 RESID 85 (R): -4.689 ----- ----- -3.172 -2.520 0.625 RESID 86 (A): ----- -0.200 ----- -1.516 -3.151 ----- RESID 87 (Y): 0.223 -0.232 ----- -2.560 -0.813 -0.571 RESID 89 (L): ----- ----- ----- -0.525 -4.731 ----- RESID 90 (V): -0.523 ----- ----- -3.294 -4.546 1.033 RESID 91 (D): 3.082 ----- ----- -3.480 -5.004 -0.069 RESID 92 (D): ----- ----- ----- -1.497 -2.083 ----- RESID 93 (N): -1.163 ----- ----- -2.026 -2.655 0.367 RESID 94 (E): 0.607 ----- ----- -3.123 -2.219 -0.270 RESID 95 (K): -3.381 -0.353 ----- -1.942 -3.067 -0.270 RESID 96 (A): 0.131 0.035 ----- -2.703 -2.134 -0.357 RESID 97 (K): 1.716 0.252 ----- -3.175 ----- -0.233 RESID 98 (P): ----- -0.058 ----- -2.450 -2.733 ----- RESID 99 (K): 2.183 0.204 ----- -4.164 -0.210 0.014 RESID 102 (P): ----- -0.265 ----- -1.705 -2.562 ----- RESID 103 (F): -3.142 ----- ----- -3.077 ----- -0.327 RESID 105 (T): ----- 0.055 ----- -1.799 -2.763 ----- RESID 106 (I): 4.248 0.416 ----- -1.897 -2.006 -0.185 RESID 107 (Y): -3.307 0.253 ----- -2.633 -1.887 0.704 RESID 108 (C): 13.029 -0.386 ----- -1.869 -2.355 0.088 RESID 109 (Y): 2.535 -0.569 ----- -2.015 -4.480 -0.670 RESID 110 (N): 5.628 0.047 ----- -0.948 -0.640 0.584 RESID 111 (C): 2.497 -0.068 ----- -2.742 0.731 0.833 RESID 112 (G): 4.775 ----- ----- -1.676 ----- 0.036 RESID 113 (G): 6.531 ----- ----- -2.994 ----- 0.717 RESID 114 (K): -0.678 0.338 ----- -5.172 -0.866 -0.043 RESID 115 (G): -4.580 ----- ----- -2.248 ----- -0.563 RESID 116 (H): -4.499 -0.193 ----- -1.322 -3.301 -1.151 RESID 117 (F): -4.032 0.332 ----- -2.687 1.724 -0.050 RESID 118 (G): 0.700 ----- ----- -1.529 ----- 1.015 RESID 119 (D): -2.105 -0.097 ----- -3.288 -3.287 -0.346 RESID 120 (D): -2.157 0.097 ----- -4.238 -1.026 -0.204 RESID 121 (C): 7.027 0.340 ----- -2.471 1.071 0.080 DATA CS_STAT_INFO N RMS: 5.161 ppm Count: 89 Average Difference: -1.414 +/- 4.992 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 86 Average Difference: 0.074 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.177 ppm Count: 106 Average Difference: 2.535 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 2.777 ppm Count: 95 Average Difference: 1.626 +/- 2.264 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 91 Average Difference: -0.146 +/- 0.653 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 122.580 2.773 RESID 3 (A): HA 4.195 4.195 4.688 -0.493 RESID 3 (A): CA 49.578 49.578 51.854 -2.276 RESID 3 (A): CB 16.811 16.811 20.696 -3.885 RESID 3 (A): H 8.182 8.182 7.766 0.416 RESID 4 (A): N 124.707 124.707 127.713 -3.006 RESID 4 (A): HA 4.460 4.460 4.408 0.052 RESID 4 (A): CA 47.760 47.760 52.663 -4.903 RESID 4 (A): CB 15.798 15.798 17.462 -1.664 RESID 4 (A): H 8.151 8.151 8.756 -0.605 RESID 5 (P): HA 4.470 4.470 4.372 0.098 RESID 5 (P): CA 59.320 59.320 63.296 -3.976 RESID 5 (P): CB 29.800 29.800 31.727 -1.927 RESID 6 (K): N 121.400 121.400 117.300 4.100 RESID 6 (K): HA 4.263 4.263 3.992 0.271 RESID 6 (K): CA 52.630 52.630 58.514 -5.884 RESID 6 (K): CB 32.000 32.000 31.424 0.576 RESID 6 (K): H 8.230 8.230 8.667 -0.437 RESID 7 (C): N 128.995 128.995 114.575 14.420 RESID 7 (C): HA 4.114 4.114 4.912 -0.798 RESID 7 (C): CA 57.020 57.020 56.562 0.458 RESID 7 (C): CB 27.720 27.720 30.802 -3.082 RESID 7 (C): H 8.354 8.354 8.308 0.046 RESID 8 (N): N 127.325 127.325 119.906 7.419 RESID 8 (N): HA 4.705 4.705 4.538 0.167 RESID 8 (N): CA 51.910 51.910 55.435 -3.525 RESID 8 (N): CB 35.930 35.930 38.714 -2.784 RESID 8 (N): H 8.659 8.659 8.759 -0.100 RESID 9 (N): N 122.394 122.394 118.075 4.319 RESID 9 (N): HA 4.800 4.800 4.701 0.099 RESID 9 (N): CA 53.312 53.312 53.482 -0.170 RESID 9 (N): CB 37.875 37.875 39.046 -1.171 RESID 9 (N): H 9.861 9.861 8.070 1.791 RESID 10 (C): N 117.508 117.508 119.639 -2.131 RESID 10 (C): HA 4.705 4.705 4.686 0.019 RESID 10 (C): CA 56.350 56.350 58.837 -2.487 RESID 10 (C): CB 29.540 29.540 29.222 0.318 RESID 10 (C): H 8.814 8.814 8.227 0.587 RESID 11 (S): N 115.934 115.934 116.597 -0.663 RESID 11 (S): HA 4.150 4.150 4.168 -0.018 RESID 11 (S): CA 58.769 58.769 59.239 -0.470 RESID 11 (S): CB 59.635 59.635 62.446 -2.811 RESID 11 (S): H 7.821 7.821 8.503 -0.682 RESID 12 (Q): N 120.325 120.325 115.219 5.106 RESID 12 (Q): HA 4.361 4.361 4.438 -0.077 RESID 12 (Q): CA 52.870 52.870 55.728 -2.858 RESID 12 (Q): CB 27.913 27.913 30.347 -2.434 RESID 12 (Q): H 8.311 8.311 8.548 -0.237 RESID 13 (R): N 118.657 118.657 120.343 -1.686 RESID 13 (R): HA 4.368 4.368 4.483 -0.115 RESID 13 (R): CA 53.030 53.030 55.275 -2.245 RESID 13 (R): CB 32.300 32.300 31.907 0.393 RESID 13 (R): H 8.430 8.430 7.799 0.631 RESID 14 (G): N 107.015 107.015 107.870 -0.855 RESID 14 (G): CA 42.730 42.730 45.346 -2.616 RESID 14 (G): H 8.706 8.706 8.557 0.149 RESID 15 (H): N 113.397 113.397 118.205 -4.808 RESID 15 (H): HA 4.600 4.600 4.762 -0.162 RESID 15 (H): CA 52.436 52.436 52.953 -0.517 RESID 15 (H): CB 27.887 27.887 27.914 -0.027 RESID 15 (H): H 6.998 6.998 7.582 -0.584 RESID 16 (L): N 117.239 117.239 122.733 -5.494 RESID 16 (L): HA 4.585 4.585 4.245 0.340 RESID 16 (L): CA 50.529 50.529 55.011 -4.482 RESID 16 (L): CB 42.196 42.196 42.451 -0.255 RESID 16 (L): H 8.614 8.614 7.910 0.704 RESID 17 (K): N 122.561 122.561 121.057 1.504 RESID 17 (K): HA 4.780 4.780 3.931 0.849 RESID 17 (K): CA 57.764 57.764 59.449 -1.685 RESID 17 (K): CB 29.801 29.801 31.930 -2.129 RESID 17 (K): H 8.681 8.681 8.726 -0.045 RESID 18 (K): N 117.626 117.626 113.661 3.965 RESID 18 (K): HA 4.104 4.104 4.270 -0.166 RESID 18 (K): CA 55.819 55.819 57.634 -1.815 RESID 18 (K): CB 28.755 28.755 31.981 -3.226 RESID 18 (K): H 8.320 8.320 8.099 0.221 RESID 19 (D): N 118.071 118.071 120.817 -2.746 RESID 19 (D): HA 4.850 4.850 4.596 0.254 RESID 19 (D): CA 50.832 50.832 55.670 -4.838 RESID 19 (D): CB 39.900 39.900 41.089 -1.189 RESID 19 (D): H 7.770 7.770 7.778 -0.008 RESID 20 (C): N 123.265 123.265 118.868 4.397 RESID 20 (C): HA 3.702 3.702 3.841 -0.139 RESID 20 (C): CA 59.556 59.556 60.847 -1.292 RESID 20 (C): CB 28.496 28.496 26.555 1.941 RESID 20 (C): H 7.275 7.275 7.872 -0.597 RESID 21 (P): CA 58.900 58.900 62.664 -3.764 RESID 21 (P): CB 30.720 30.720 31.691 -0.971 RESID 22 (H): N 121.576 121.576 114.426 7.150 RESID 22 (H): CA 52.484 52.484 55.697 -3.213 RESID 22 (H): CB 27.833 27.833 27.501 0.332 RESID 22 (H): H 7.882 7.882 8.158 -0.276 RESID 23 (I): N 117.100 117.100 118.949 -1.849 RESID 23 (I): HA 4.170 4.170 4.162 0.008 RESID 23 (I): CA 57.420 57.420 58.299 -0.879 RESID 23 (I): CB 36.980 36.980 41.311 -4.331 RESID 23 (I): H 8.660 8.660 7.472 1.188 RESID 24 (I): N 126.524 126.524 118.556 7.968 RESID 24 (I): HA 3.950 3.950 2.604 1.346 RESID 24 (I): CA 56.690 56.690 61.891 -5.200 RESID 24 (I): CB 37.176 37.176 37.077 0.099 RESID 24 (I): H 8.486 8.486 8.052 0.434 RESID 25 (C): CA 56.014 56.014 58.457 -2.443 RESID 25 (C): CB 27.273 27.273 29.348 -2.075 RESID 26 (S): N 127.811 127.811 114.497 13.314 RESID 26 (S): HA 4.050 4.050 4.533 -0.483 RESID 26 (S): CA 58.170 58.170 57.270 0.900 RESID 26 (S): CB 60.523 60.523 64.435 -3.912 RESID 26 (S): H 9.491 9.491 7.521 1.970 RESID 27 (Y): N 124.378 124.378 124.570 -0.192 RESID 27 (Y): HA 4.525 4.525 4.547 -0.022 RESID 27 (Y): CA 57.890 57.890 58.294 -0.404 RESID 27 (Y): CB 37.093 37.093 36.330 0.763 RESID 27 (Y): H 9.389 9.389 8.547 0.842 RESID 28 (C): N 126.900 126.900 114.831 12.069 RESID 28 (C): CA 55.921 55.921 56.606 -0.685 RESID 28 (C): CB 30.198 30.198 31.759 -1.561 RESID 28 (C): H 8.490 8.490 7.835 0.655 RESID 29 (G): N 113.271 113.271 109.649 3.622 RESID 29 (G): CA 43.348 43.348 44.961 -1.613 RESID 29 (G): H 7.792 7.792 8.766 -0.974 RESID 30 (A): N 124.805 124.805 122.006 2.799 RESID 30 (A): HA 4.119 4.119 4.730 -0.611 RESID 30 (A): CA 51.140 51.140 50.553 0.587 RESID 30 (A): CB 17.720 17.720 20.869 -3.149 RESID 30 (A): H 8.541 8.541 8.217 0.324 RESID 31 (T): N 118.352 118.352 115.070 3.282 RESID 31 (T): CA 58.082 58.082 64.338 -6.256 RESID 31 (T): CB 67.072 67.072 68.472 -1.401 RESID 31 (T): H 8.544 8.544 8.732 -0.188 RESID 32 (D): N 123.222 123.222 117.903 5.319 RESID 32 (D): HA 4.043 4.043 4.756 -0.713 RESID 32 (D): CA 53.149 53.149 54.102 -0.953 RESID 32 (D): CB 36.447 36.447 41.881 -5.434 RESID 32 (D): H 9.768 9.768 8.164 1.604 RESID 33 (D): N 116.889 116.889 118.247 -1.358 RESID 33 (D): CA 53.320 53.320 54.800 -1.480 RESID 33 (D): CB 43.190 43.190 41.823 1.367 RESID 33 (D): H 8.111 8.111 7.723 0.388 RESID 34 (H): N 110.849 110.849 126.310 -15.461 RESID 34 (H): CA 53.190 53.190 56.609 -3.419 RESID 34 (H): CB 37.770 37.770 31.734 6.036 RESID 34 (H): H 6.959 6.959 8.698 -1.739 RESID 35 (Y): N 117.529 117.529 120.070 -2.541 RESID 35 (Y): CA 54.137 54.137 60.231 -6.094 RESID 35 (Y): CB 37.567 37.567 38.173 -0.606 RESID 35 (Y): H 8.813 8.813 8.292 0.521 RESID 36 (S): N 121.984 121.984 113.252 8.732 RESID 36 (S): CA 57.520 57.520 59.333 -1.812 RESID 36 (S): CB 59.800 59.800 63.540 -3.740 RESID 36 (S): H 8.518 8.518 8.156 0.362 RESID 37 (R): N 119.707 119.707 120.915 -1.208 RESID 37 (R): CA 51.671 51.671 57.072 -5.401 RESID 37 (R): CB 27.093 27.093 30.635 -3.542 RESID 37 (R): H 7.963 7.963 8.589 -0.626 RESID 38 (H): N 125.394 125.394 118.127 7.267 RESID 38 (H): CA 56.276 56.276 53.730 2.546 RESID 38 (H): H 7.443 7.443 7.772 -0.329 RESID 39 (C): HA 4.450 4.450 4.159 0.291 RESID 39 (C): CA 51.680 51.680 62.715 -11.034 RESID 39 (C): CB 28.240 28.240 27.169 1.071 RESID 40 (P): HA 4.310 4.310 4.450 -0.140 RESID 40 (P): CA 60.440 60.440 63.483 -3.043 RESID 40 (P): CB 30.300 30.300 29.782 0.518 RESID 41 (K): N 121.400 121.400 122.033 -0.633 RESID 41 (K): HA 4.079 4.079 4.601 -0.522 RESID 41 (K): CA 53.680 53.680 54.038 -0.358 RESID 41 (K): CB 29.641 29.641 35.099 -5.457 RESID 41 (K): H 8.650 8.650 8.080 0.570 RESID 42 (A): N 122.096 122.096 121.964 0.132 RESID 42 (A): HA 3.519 3.519 4.078 -0.559 RESID 42 (A): CA 49.591 49.591 54.444 -4.853 RESID 42 (A): CB 16.456 16.456 18.294 -1.838 RESID 42 (A): H 7.201 7.201 8.686 -1.485 RESID 43 (I): N 119.646 119.646 121.987 -2.341 RESID 43 (I): HA 3.731 3.731 4.379 -0.648 RESID 43 (I): CA 57.966 57.966 60.497 -2.531 RESID 43 (I): CB 35.977 35.977 37.957 -1.980 RESID 43 (I): H 7.086 7.086 8.013 -0.927 RESID 44 (Q): N 125.541 125.541 123.600 1.941 RESID 44 (Q): HA 4.432 4.432 4.662 -0.230 RESID 44 (Q): CA 51.736 51.736 54.051 -2.315 RESID 44 (Q): CB 28.084 28.084 31.559 -3.475 RESID 44 (Q): H 7.980 7.980 8.241 -0.261 RESID 45 (C): N 130.678 130.678 120.624 10.054 RESID 45 (C): HA 4.120 4.120 4.463 -0.343 RESID 45 (C): CA 57.330 57.330 59.823 -2.493 RESID 45 (C): CB 28.000 28.000 29.455 -1.455 RESID 45 (C): H 8.353 8.353 8.088 0.265 RESID 46 (S): N 124.273 124.273 117.149 7.124 RESID 46 (S): HA 4.334 4.334 4.380 -0.046 RESID 46 (S): CA 56.923 56.923 60.489 -3.566 RESID 46 (S): CB 60.400 60.400 63.037 -2.637 RESID 46 (S): H 8.466 8.466 8.878 -0.412 RESID 47 (K): N 127.929 127.929 117.932 9.997 RESID 47 (K): HA 4.360 4.360 4.560 -0.200 RESID 47 (K): CA 56.320 56.320 56.298 0.022 RESID 47 (K): CB 31.300 31.300 32.846 -1.546 RESID 47 (K): H 9.720 9.720 8.394 1.326 RESID 48 (C): HA 4.590 4.590 4.806 -0.216 RESID 48 (C): CA 51.500 51.500 56.604 -5.104 RESID 48 (C): CB 28.100 28.100 31.088 -2.988 RESID 48 (C): H 8.600 8.600 7.546 1.054 RESID 49 (D): HA 4.710 4.710 4.515 0.195 RESID 49 (D): CA 54.300 54.300 54.665 -0.365 RESID 49 (D): CB 41.200 41.200 40.771 0.429 RESID 49 (D): H 8.830 8.830 8.206 0.624 RESID 50 (E): N 118.700 118.700 116.947 1.753 RESID 50 (E): HA 4.295 4.295 4.182 0.113 RESID 50 (E): CA 54.340 54.340 57.266 -2.926 RESID 50 (E): CB 28.500 28.500 29.926 -1.426 RESID 50 (E): H 8.226 8.226 8.574 -0.348 RESID 51 (V): N 118.593 118.593 116.203 2.390 RESID 51 (V): HA 4.273 4.273 4.395 -0.122 RESID 51 (V): CA 59.380 59.380 63.846 -4.466 RESID 51 (V): CB 30.250 30.250 31.517 -1.267 RESID 51 (V): H 8.216 8.216 8.279 -0.063 RESID 52 (G): N 110.908 110.908 109.024 1.884 RESID 52 (G): CA 42.690 42.690 47.232 -4.542 RESID 52 (G): H 8.630 8.630 8.503 0.127 RESID 53 (H): N 113.633 113.633 116.011 -2.378 RESID 53 (H): HA 4.590 4.590 4.500 0.090 RESID 53 (H): CA 52.450 52.450 56.921 -4.471 RESID 53 (H): CB 28.040 28.040 29.947 -1.907 RESID 53 (H): H 6.855 6.855 8.278 -1.423 RESID 54 (Y): N 115.154 115.154 119.197 -4.043 RESID 54 (Y): HA 4.170 4.170 4.482 -0.312 RESID 54 (Y): CA 53.800 53.800 57.862 -4.062 RESID 54 (Y): CB 36.629 36.629 40.243 -3.614 RESID 54 (Y): H 8.054 8.054 7.226 0.828 RESID 55 (R): N 126.509 126.509 128.004 -1.495 RESID 55 (R): HA 3.599 3.599 3.712 -0.113 RESID 55 (R): CA 55.823 55.823 56.723 -0.900 RESID 55 (R): CB 26.221 26.221 28.406 -2.185 RESID 55 (R): H 8.490 8.490 8.403 0.087 RESID 56 (S): N 116.450 116.450 110.435 6.015 RESID 56 (S): CA 56.523 56.523 60.170 -3.647 RESID 56 (S): CB 62.261 62.261 61.793 0.468 RESID 56 (S): H 8.247 8.247 8.503 -0.256 RESID 57 (Q): N 124.678 124.678 118.253 6.425 RESID 57 (Q): HA 4.174 4.174 4.128 0.046 RESID 57 (Q): CA 53.610 53.610 55.952 -2.342 RESID 57 (Q): CB 27.060 27.060 30.877 -3.817 RESID 57 (Q): H 8.702 8.702 7.994 0.708 RESID 58 (C): N 126.577 126.577 121.143 5.434 RESID 58 (C): HA 4.416 4.416 4.198 0.218 RESID 58 (C): CA 55.001 55.001 58.639 -3.638 RESID 58 (C): CB 31.080 31.080 27.011 4.069 RESID 58 (C): H 7.694 7.694 7.979 -0.285 RESID 62 (W): CA 59.791 59.791 56.500 3.291 RESID 62 (W): CB 27.411 27.411 30.724 -3.313 RESID 63 (K): N 121.641 121.641 121.555 0.086 RESID 63 (K): CA 52.372 52.372 56.484 -4.112 RESID 63 (K): CB 27.792 27.792 31.985 -4.193 RESID 63 (K): H 8.033 8.033 6.761 1.272 RESID 64 (K): N 111.775 111.775 126.042 -14.267 RESID 64 (K): CA 53.743 53.743 56.174 -2.431 RESID 64 (K): H 8.104 8.104 8.237 -0.133 RESID 65 (V): N 122.037 122.037 126.533 -4.496 RESID 65 (V): HA 4.040 4.040 4.047 -0.007 RESID 65 (V): CA 59.290 59.290 65.221 -5.931 RESID 65 (V): CB 29.411 29.411 32.106 -2.695 RESID 65 (V): H 8.306 8.306 8.799 -0.493 RESID 66 (Q): N 121.994 121.994 118.104 3.890 RESID 66 (Q): CA 53.603 53.603 58.153 -4.550 RESID 66 (Q): CB 30.300 30.300 27.895 2.405 RESID 66 (Q): H 8.360 8.360 8.852 -0.492 RESID 67 (C): N 121.582 121.582 118.956 2.626 RESID 67 (C): HA 4.039 4.039 4.475 -0.436 RESID 67 (C): CA 59.215 59.215 59.723 -0.508 RESID 67 (C): CB 30.532 30.532 27.658 2.874 RESID 67 (C): H 8.032 8.032 8.166 -0.134 RESID 68 (T): HA 4.046 4.046 4.001 0.045 RESID 68 (T): CA 61.228 61.228 65.443 -4.215 RESID 68 (T): CB 65.371 65.371 67.832 -2.461 RESID 69 (L): N 124.335 124.335 117.734 6.601 RESID 69 (L): HA 4.382 4.382 4.652 -0.270 RESID 69 (L): CA 54.429 54.429 56.316 -1.887 RESID 69 (L): CB 39.790 39.790 41.715 -1.925 RESID 69 (L): H 9.024 9.024 7.683 1.341 RESID 70 (C): N 118.876 118.876 119.354 -0.478 RESID 70 (C): HA 4.336 4.336 4.708 -0.372 RESID 70 (C): CA 53.145 53.145 59.002 -5.857 RESID 70 (C): CB 29.863 29.863 29.575 0.288 RESID 70 (C): H 8.716 8.716 7.598 1.118 RESID 71 (K): N 122.961 122.961 120.182 2.779 RESID 71 (K): HA 4.167 4.167 4.500 -0.333 RESID 71 (K): CA 53.835 53.835 56.331 -2.496 RESID 71 (K): CB 33.520 33.520 32.845 0.675 RESID 71 (K): H 8.505 8.505 8.475 0.030 RESID 74 (K): CA 56.238 56.238 57.703 -1.465 RESID 74 (K): CB 31.243 31.243 32.497 -1.254 RESID 75 (H): N 111.915 111.915 117.420 -5.505 RESID 75 (H): HA 4.460 4.460 4.785 -0.325 RESID 75 (H): CA 52.255 52.255 55.462 -3.207 RESID 75 (H): CB 28.700 28.700 30.498 -1.798 RESID 75 (H): H 6.732 6.732 8.539 -1.807 RESID 78 (E): N 118.980 118.980 113.765 5.215 RESID 78 (E): HA 4.010 4.010 3.892 0.118 RESID 78 (E): CA 56.480 56.480 57.760 -1.280 RESID 78 (E): CB 34.350 34.350 29.093 5.257 RESID 78 (E): H 8.831 8.831 8.147 0.684 RESID 81 (P): HA 4.280 4.280 4.649 -0.369 RESID 81 (P): CA 61.512 61.512 62.901 -1.389 RESID 81 (P): CB 29.514 29.514 32.400 -2.886 RESID 82 (S): N 116.172 116.172 115.172 1.000 RESID 82 (S): HA 4.105 4.105 4.385 -0.280 RESID 82 (S): CA 58.317 58.317 57.835 0.482 RESID 82 (S): CB 60.104 60.104 63.639 -3.535 RESID 82 (S): H 8.684 8.684 8.214 0.470 RESID 83 (I): N 118.847 118.847 122.414 -3.567 RESID 83 (I): CA 59.168 59.168 60.926 -1.758 RESID 83 (I): CB 38.482 38.482 38.929 -0.447 RESID 83 (I): H 7.424 7.424 8.273 -0.849 RESID 84 (W): N 115.140 115.140 128.469 -13.329 RESID 84 (W): CA 54.593 54.593 58.029 -3.436 RESID 84 (W): CB 25.868 25.868 29.555 -3.687 RESID 84 (W): H 8.131 8.131 8.449 -0.318 RESID 85 (R): N 118.936 118.936 125.942 -7.006 RESID 85 (R): CA 51.218 51.218 54.484 -3.266 RESID 85 (R): CB 29.330 29.330 30.994 -1.664 RESID 85 (R): H 7.884 7.884 6.887 0.997 RESID 86 (A): HA 3.970 3.970 4.048 -0.078 RESID 86 (A): CA 50.020 50.020 51.655 -1.635 RESID 86 (A): CB 16.400 16.400 19.173 -2.773 RESID 87 (Y): N 117.965 117.965 120.536 -2.571 RESID 87 (Y): HA 4.456 4.456 4.238 0.218 RESID 87 (Y): CA 54.928 54.928 58.146 -3.218 RESID 87 (Y): CB 40.012 40.012 38.878 1.134 RESID 87 (Y): H 7.733 7.733 7.952 -0.219 RESID 89 (L): CA 55.641 55.641 54.645 0.996 RESID 89 (L): CB 36.799 36.799 42.400 -5.601 RESID 90 (V): N 118.969 118.969 122.148 -3.179 RESID 90 (V): CA 59.110 59.110 62.273 -3.163 RESID 90 (V): CB 30.127 30.127 32.647 -2.520 RESID 90 (V): H 8.944 8.944 8.175 0.769 RESID 91 (D): N 127.947 127.947 126.676 1.271 RESID 91 (D): CA 49.968 49.968 53.825 -3.857 RESID 91 (D): CB 38.862 38.862 41.474 -2.612 RESID 91 (D): H 8.320 8.320 8.237 0.083 RESID 92 (D): CA 52.018 52.018 53.278 -1.260 RESID 92 (D): CB 38.447 38.447 42.822 -4.375 RESID 93 (N): N 118.727 118.727 119.522 -0.795 RESID 93 (N): CA 51.153 51.153 52.687 -1.534 RESID 93 (N): CB 36.371 36.371 39.600 -3.229 RESID 93 (N): H 8.396 8.396 8.380 0.016 RESID 94 (E): N 120.824 120.824 120.358 0.466 RESID 94 (E): CA 54.389 54.389 55.939 -1.550 RESID 94 (E): CB 27.270 27.270 31.255 -3.985 RESID 94 (E): H 8.266 8.266 8.085 0.181 RESID 95 (K): N 121.079 121.079 117.999 3.080 RESID 95 (K): HA 4.156 4.156 4.110 0.046 RESID 95 (K): CA 53.841 53.841 56.348 -2.507 RESID 95 (K): CB 30.173 30.173 31.253 -1.081 RESID 95 (K): H 8.055 8.055 8.366 -0.311 RESID 96 (A): N 124.103 124.103 122.125 1.978 RESID 96 (A): HA 4.202 4.202 4.368 -0.166 RESID 96 (A): CA 49.727 49.727 52.317 -2.590 RESID 96 (A): CB 16.752 16.752 19.787 -3.035 RESID 96 (A): H 8.053 8.053 7.748 0.305 RESID 97 (K): N 121.893 121.893 121.984 -0.091 RESID 97 (K): HA 4.885 4.885 4.576 0.309 RESID 97 (K): CA 51.459 51.459 53.910 -2.451 RESID 97 (K): H 8.091 8.091 8.201 -0.110 RESID 98 (P): HA 4.436 4.436 4.478 -0.042 RESID 98 (P): CA 60.025 60.025 62.800 -2.775 RESID 98 (P): CB 29.542 29.542 32.406 -2.864 RESID 99 (K): N 121.497 121.497 121.783 -0.286 RESID 99 (K): HA 4.365 4.365 4.434 -0.069 RESID 99 (K): CA 52.659 52.659 55.998 -3.339 RESID 99 (K): CB 31.973 31.973 33.032 -1.059 RESID 99 (K): H 8.241 8.241 8.346 -0.105 RESID 102 (P): HA 4.267 4.267 4.307 -0.040 RESID 102 (P): CA 61.403 61.403 62.859 -1.456 RESID 102 (P): CB 29.457 29.457 32.310 -2.853 RESID 103 (F): N 118.755 118.755 119.667 -0.912 RESID 103 (F): CA 56.059 56.059 58.091 -2.032 RESID 103 (F): H 8.675 8.675 8.364 0.311 RESID 105 (T): HA 4.630 4.630 4.128 0.502 RESID 105 (T): CA 59.356 59.356 61.620 -2.264 RESID 105 (T): CB 67.299 67.299 69.557 -2.258 RESID 106 (I): N 124.035 124.035 119.389 4.646 RESID 106 (I): HA 4.631 4.631 4.397 0.234 RESID 106 (I): CA 57.730 57.730 60.576 -2.846 RESID 106 (I): CB 36.907 36.907 38.304 -1.397 RESID 106 (I): H 7.833 7.833 7.646 0.187 RESID 107 (Y): N 118.339 118.339 117.322 1.017 RESID 107 (Y): HA 4.540 4.540 4.883 -0.343 RESID 107 (Y): CA 55.828 55.828 56.357 -0.529 RESID 107 (Y): CB 37.240 37.240 39.816 -2.576 RESID 107 (Y): H 8.925 8.925 6.763 2.162 RESID 108 (C): N 130.380 130.380 119.563 10.817 RESID 108 (C): HA 4.120 4.120 4.615 -0.495 RESID 108 (C): CA 55.950 55.950 57.162 -1.212 RESID 108 (C): CB 27.900 27.900 28.626 -0.726 RESID 108 (C): H 8.335 8.335 8.397 -0.062 RESID 109 (Y): N 126.618 126.618 121.787 4.831 RESID 109 (Y): HA 4.400 4.400 4.185 0.215 RESID 109 (Y): CA 56.270 56.270 61.965 -5.695 RESID 109 (Y): CB 34.500 34.500 37.963 -3.463 RESID 109 (Y): H 8.011 8.011 8.446 -0.435 RESID 110 (N): N 125.398 125.398 116.164 9.234 RESID 110 (N): HA 4.802 4.802 4.606 0.196 RESID 110 (N): CA 53.569 53.569 54.793 -1.224 RESID 110 (N): CB 37.922 37.922 37.556 0.366 RESID 110 (N): H 9.284 9.284 8.657 0.627 RESID 111 (C): N 118.921 118.921 117.163 1.758 RESID 111 (C): HA 4.910 4.910 4.488 0.422 RESID 111 (C): CA 55.986 55.986 58.980 -2.994 RESID 111 (C): CB 30.172 30.172 29.101 1.071 RESID 111 (C): H 9.171 9.171 7.791 1.380 RESID 112 (G): N 114.064 114.064 107.781 6.283 RESID 112 (G): CA 43.281 43.281 44.730 -1.449 RESID 112 (G): H 7.840 7.840 7.722 0.118 RESID 113 (G): N 112.541 112.541 107.232 5.309 RESID 113 (G): CA 41.193 41.193 45.184 -3.991 RESID 113 (G): H 9.023 9.023 7.485 1.538 RESID 114 (K): N 119.130 119.130 120.741 -1.611 RESID 114 (K): HA 4.260 4.260 3.898 0.362 RESID 114 (K): CA 52.750 52.750 57.193 -4.443 RESID 114 (K): CB 31.680 31.680 31.841 -0.161 RESID 114 (K): H 8.200 8.200 8.342 -0.142 RESID 115 (G): N 108.864 108.864 104.714 4.150 RESID 115 (G): CA 43.073 43.073 45.332 -2.259 RESID 115 (G): H 8.501 8.501 8.024 0.477 RESID 116 (H): N 113.173 113.173 117.051 -3.878 RESID 116 (H): HA 4.431 4.431 4.497 -0.066 RESID 116 (H): CA 52.400 52.400 54.888 -2.488 RESID 116 (H): CB 27.530 27.530 31.452 -3.922 RESID 116 (H): H 6.665 6.665 7.287 -0.622 RESID 117 (F): N 116.353 116.353 118.568 -2.215 RESID 117 (F): HA 4.680 4.680 4.039 0.641 RESID 117 (F): CA 54.084 54.084 57.676 -3.592 RESID 117 (F): CB 38.264 38.264 37.069 1.195 RESID 117 (F): H 8.529 8.529 8.937 -0.408 RESID 118 (G): N 108.977 108.977 108.506 0.471 RESID 118 (G): CA 45.361 45.361 46.044 -0.683 RESID 118 (G): H 8.870 8.870 8.513 0.357 RESID 119 (D): N 117.997 117.997 119.146 -1.149 RESID 119 (D): HA 4.344 4.344 4.444 -0.100 RESID 119 (D): CA 53.504 53.504 55.955 -2.451 RESID 119 (D): CB 37.810 37.810 40.878 -3.068 RESID 119 (D): H 7.892 7.892 8.234 -0.342 RESID 120 (D): N 116.782 116.782 117.063 -0.281 RESID 120 (D): HA 4.855 4.855 4.694 0.161 RESID 120 (D): CA 50.685 50.685 54.227 -3.542 RESID 120 (D): CB 40.199 40.199 42.989 -2.790 RESID 120 (D): H 7.730 7.730 7.838 -0.108 RESID 121 (C): N 125.836 125.836 121.178 4.658 RESID 121 (C): HA 4.780 4.780 4.545 0.235 RESID 121 (C): CA 56.067 56.067 59.202 -3.135 RESID 121 (C): CB 28.200 28.200 28.538 -0.338 RESID 121 (C): H 7.667 7.667 8.063 -0.396 N HA C CA CB H RESID 4 (A): -3.006 0.052 ----- -4.903 -1.664 -0.605 RESID 5 (P): ----- 0.098 ----- -3.976 -1.927 ----- RESID 6 (K): 4.100 0.271 ----- -5.884 0.576 -0.437 RESID 7 (C): 14.420 -0.798 ----- 0.458 -3.082 0.046 RESID 8 (N): 7.419 0.167 ----- -3.525 -2.784 -0.100 RESID 9 (N): 4.319 0.099 ----- -0.170 -1.171 1.791 RESID 10 (C): -2.131 0.019 ----- -2.487 0.318 0.587 RESID 11 (S): -0.663 -0.018 ----- -0.470 -2.811 -0.682 RESID 12 (Q): 5.106 -0.077 ----- -2.858 -2.434 -0.237 RESID 13 (R): -1.686 -0.115 ----- -2.245 0.393 0.631 RESID 14 (G): -0.855 ----- ----- -2.616 ----- 0.149 RESID 15 (H): -4.808 -0.162 ----- -0.517 -0.027 -0.584 RESID 16 (L): -5.494 0.340 ----- -4.482 -0.255 0.704 RESID 17 (K): 1.504 0.849 ----- -1.685 -2.129 -0.045 RESID 18 (K): 3.965 -0.166 ----- -1.815 -3.226 0.221 RESID 19 (D): -2.746 0.254 ----- -4.838 -1.189 -0.008 RESID 20 (C): 4.397 -0.139 ----- -1.292 1.941 -0.597 RESID 21 (P): ----- ----- ----- -3.764 -0.971 ----- RESID 22 (H): 7.150 ----- ----- -3.213 0.332 -0.276 RESID 23 (I): -1.849 0.008 ----- -0.879 -4.331 1.188 RESID 24 (I): 7.968 1.346 ----- -5.200 0.099 0.434 RESID 25 (C): ----- ----- ----- -2.443 -2.075 ----- RESID 26 (S): 13.314 -0.483 ----- 0.900 -3.912 1.970 RESID 27 (Y): -0.192 -0.022 ----- -0.404 0.763 0.842 RESID 28 (C): 12.069 ----- ----- -0.685 -1.561 0.655 RESID 29 (G): 3.622 ----- ----- -1.613 ----- -0.974 RESID 30 (A): 2.799 -0.611 ----- 0.587 -3.149 0.324 RESID 31 (T): 3.282 ----- ----- -6.256 -1.401 -0.188 RESID 32 (D): 5.319 -0.713 ----- -0.953 -5.434 1.604 RESID 33 (D): -1.358 ----- ----- -1.480 1.367 0.388 RESID 34 (H): -15.461 ----- ----- -3.419 6.036 -1.739 RESID 35 (Y): -2.541 ----- ----- -6.094 -0.606 0.521 RESID 36 (S): 8.732 ----- ----- -1.812 -3.740 0.362 RESID 37 (R): -1.208 ----- ----- -5.401 -3.542 -0.626 RESID 38 (H): 7.267 ----- ----- 2.546 ----- -0.329 RESID 39 (C): ----- 0.291 ----- -11.034 1.071 ----- RESID 40 (P): ----- -0.140 ----- -3.043 0.518 ----- RESID 41 (K): -0.633 -0.522 ----- -0.358 -5.457 0.570 RESID 42 (A): 0.132 -0.559 ----- -4.853 -1.838 -1.485 RESID 43 (I): -2.341 -0.648 ----- -2.531 -1.980 -0.927 RESID 44 (Q): 1.941 -0.230 ----- -2.315 -3.475 -0.261 RESID 45 (C): 10.054 -0.343 ----- -2.493 -1.455 0.265 RESID 46 (S): 7.124 -0.046 ----- -3.566 -2.637 -0.412 RESID 47 (K): 9.997 -0.200 ----- 0.022 -1.546 1.326 RESID 48 (C): ----- -0.216 ----- -5.104 -2.988 1.054 RESID 49 (D): ----- 0.195 ----- -0.365 0.429 0.624 RESID 50 (E): 1.753 0.113 ----- -2.926 -1.426 -0.348 RESID 51 (V): 2.390 -0.122 ----- -4.466 -1.267 -0.063 RESID 52 (G): 1.884 ----- ----- -4.542 ----- 0.127 RESID 53 (H): -2.378 0.090 ----- -4.471 -1.907 -1.423 RESID 54 (Y): -4.043 -0.312 ----- -4.062 -3.614 0.828 RESID 55 (R): -1.495 -0.113 ----- -0.900 -2.185 0.087 RESID 56 (S): 6.015 ----- ----- -3.647 0.468 -0.256 RESID 57 (Q): 6.425 0.046 ----- -2.342 -3.817 0.708 RESID 58 (C): 5.434 0.218 ----- -3.638 4.069 -0.285 RESID 62 (W): ----- ----- ----- 3.291 -3.313 ----- RESID 63 (K): 0.086 ----- ----- -4.112 -4.193 1.272 RESID 64 (K): -14.267 ----- ----- -2.431 ----- -0.133 RESID 65 (V): -4.496 -0.007 ----- -5.931 -2.695 -0.493 RESID 66 (Q): 3.890 ----- ----- -4.550 2.405 -0.492 RESID 67 (C): 2.626 -0.436 ----- -0.508 2.874 -0.134 RESID 68 (T): ----- 0.045 ----- -4.215 -2.461 ----- RESID 69 (L): 6.601 -0.270 ----- -1.887 -1.925 1.341 RESID 70 (C): -0.478 -0.372 ----- -5.857 0.288 1.118 RESID 71 (K): 2.779 -0.333 ----- -2.496 0.675 0.030 RESID 74 (K): ----- ----- ----- -1.465 -1.254 ----- RESID 75 (H): -5.505 -0.325 ----- -3.207 -1.798 -1.807 RESID 78 (E): 5.215 0.118 ----- -1.280 5.257 0.684 RESID 81 (P): ----- -0.369 ----- -1.389 -2.886 ----- RESID 82 (S): 1.000 -0.280 ----- 0.482 -3.535 0.470 RESID 83 (I): -3.567 ----- ----- -1.758 -0.447 -0.849 RESID 84 (W): -13.329 ----- ----- -3.436 -3.687 -0.318 RESID 85 (R): -7.006 ----- ----- -3.266 -1.664 0.997 RESID 86 (A): ----- -0.078 ----- -1.635 -2.773 ----- RESID 87 (Y): -2.571 0.218 ----- -3.218 1.134 -0.219 RESID 89 (L): ----- ----- ----- 0.996 -5.601 ----- RESID 90 (V): -3.179 ----- ----- -3.163 -2.520 0.769 RESID 91 (D): 1.271 ----- ----- -3.857 -2.612 0.083 RESID 92 (D): ----- ----- ----- -1.260 -4.375 ----- RESID 93 (N): -0.795 ----- ----- -1.534 -3.229 0.016 RESID 94 (E): 0.466 ----- ----- -1.550 -3.985 0.181 RESID 95 (K): 3.080 0.046 ----- -2.507 -1.081 -0.311 RESID 96 (A): 1.978 -0.166 ----- -2.590 -3.035 0.305 RESID 97 (K): -0.091 0.309 ----- -2.451 ----- -0.110 RESID 98 (P): ----- -0.042 ----- -2.775 -2.864 ----- RESID 99 (K): -0.286 -0.069 ----- -3.339 -1.059 -0.105 RESID 102 (P): ----- -0.040 ----- -1.456 -2.853 ----- RESID 103 (F): -0.912 ----- ----- -2.032 ----- 0.311 RESID 105 (T): ----- 0.502 ----- -2.264 -2.258 ----- RESID 106 (I): 4.646 0.234 ----- -2.846 -1.397 0.187 RESID 107 (Y): 1.017 -0.343 ----- -0.529 -2.576 2.162 RESID 108 (C): 10.817 -0.495 ----- -1.212 -0.726 -0.062 RESID 109 (Y): 4.831 0.215 ----- -5.695 -3.463 -0.435 RESID 110 (N): 9.234 0.196 ----- -1.224 0.366 0.627 RESID 111 (C): 1.758 0.422 ----- -2.994 1.071 1.380 RESID 112 (G): 6.283 ----- ----- -1.449 ----- 0.118 RESID 113 (G): 5.309 ----- ----- -3.991 ----- 1.538 RESID 114 (K): -1.611 0.362 ----- -4.443 -0.161 -0.142 RESID 115 (G): 4.150 ----- ----- -2.259 ----- 0.477 RESID 116 (H): -3.878 -0.066 ----- -2.488 -3.922 -0.622 RESID 117 (F): -2.215 0.641 ----- -3.592 1.195 -0.408 RESID 118 (G): 0.471 ----- ----- -0.683 ----- 0.357 RESID 119 (D): -1.149 -0.100 ----- -2.451 -3.068 -0.342 RESID 120 (D): -0.281 0.161 ----- -3.542 -2.790 -0.108 RESID 121 (C): 4.658 0.235 ----- -3.135 -0.338 -0.396 DATA CS_STAT_INFO N RMS: 5.551 ppm Count: 89 Average Difference: -1.509 +/- 5.372 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 86 Average Difference: 0.026 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.257 ppm Count: 106 Average Difference: 2.575 +/- 2.004 ppm DATA CS_STAT_INFO CB RMS: 2.655 ppm Count: 95 Average Difference: 1.535 +/- 2.179 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 91 Average Difference: -0.137 +/- 0.763 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 125.353 125.353 124.835 0.518 RESID 3 (A): HA 4.195 4.195 4.760 -0.565 RESID 3 (A): CA 49.578 49.578 51.285 -1.707 RESID 3 (A): CB 16.811 16.811 20.490 -3.679 RESID 3 (A): H 8.182 8.182 8.315 -0.133 RESID 4 (A): N 124.707 124.707 127.311 -2.604 RESID 4 (A): HA 4.460 4.460 4.589 -0.129 RESID 4 (A): CA 47.760 47.760 53.532 -5.772 RESID 4 (A): CB 15.798 15.798 17.038 -1.240 RESID 4 (A): H 8.151 8.151 8.767 -0.616 RESID 5 (P): HA 4.470 4.470 4.266 0.204 RESID 5 (P): CA 59.320 59.320 63.865 -4.545 RESID 5 (P): CB 29.800 29.800 31.891 -2.091 RESID 6 (K): N 121.400 121.400 115.661 5.739 RESID 6 (K): HA 4.263 4.263 3.942 0.321 RESID 6 (K): CA 52.630 52.630 58.099 -5.469 RESID 6 (K): CB 32.000 32.000 30.675 1.325 RESID 6 (K): H 8.230 8.230 8.452 -0.222 RESID 7 (C): N 128.995 128.995 116.510 12.485 RESID 7 (C): HA 4.114 4.114 4.905 -0.791 RESID 7 (C): CA 57.020 57.020 56.879 0.141 RESID 7 (C): CB 27.720 27.720 30.895 -3.175 RESID 7 (C): H 8.354 8.354 7.871 0.483 RESID 8 (N): N 127.325 127.325 122.390 4.935 RESID 8 (N): HA 4.705 4.705 4.556 0.149 RESID 8 (N): CA 51.910 51.910 55.527 -3.617 RESID 8 (N): CB 35.930 35.930 38.766 -2.836 RESID 8 (N): H 8.659 8.659 8.972 -0.313 RESID 9 (N): N 122.394 122.394 115.410 6.984 RESID 9 (N): HA 4.800 4.800 4.696 0.104 RESID 9 (N): CA 53.312 53.312 52.984 0.328 RESID 9 (N): CB 37.875 37.875 39.815 -1.940 RESID 9 (N): H 9.861 9.861 8.242 1.619 RESID 10 (C): N 117.508 117.508 120.562 -3.054 RESID 10 (C): HA 4.705 4.705 4.656 0.049 RESID 10 (C): CA 56.350 56.350 58.689 -2.339 RESID 10 (C): CB 29.540 29.540 28.386 1.154 RESID 10 (C): H 8.814 8.814 8.228 0.586 RESID 11 (S): N 115.934 115.934 115.557 0.377 RESID 11 (S): HA 4.150 4.150 4.563 -0.413 RESID 11 (S): CA 58.769 58.769 57.542 1.227 RESID 11 (S): CB 59.635 59.635 65.335 -5.700 RESID 11 (S): H 7.821 7.821 7.958 -0.137 RESID 12 (Q): N 120.325 120.325 119.954 0.371 RESID 12 (Q): HA 4.361 4.361 3.942 0.419 RESID 12 (Q): CA 52.870 52.870 56.762 -3.892 RESID 12 (Q): CB 27.913 27.913 28.712 -0.799 RESID 12 (Q): H 8.311 8.311 8.664 -0.353 RESID 13 (R): N 118.657 118.657 117.708 0.949 RESID 13 (R): HA 4.368 4.368 4.040 0.328 RESID 13 (R): CA 53.030 53.030 56.402 -3.372 RESID 13 (R): CB 32.300 32.300 29.334 2.966 RESID 13 (R): H 8.430 8.430 8.719 -0.289 RESID 14 (G): N 107.015 107.015 103.429 3.586 RESID 14 (G): CA 42.730 42.730 45.829 -3.099 RESID 14 (G): H 8.706 8.706 8.605 0.101 RESID 15 (H): N 113.397 113.397 120.883 -7.486 RESID 15 (H): HA 4.600 4.600 4.751 -0.151 RESID 15 (H): CA 52.436 52.436 53.383 -0.947 RESID 15 (H): CB 27.887 27.887 27.668 0.219 RESID 15 (H): H 6.998 6.998 7.882 -0.884 RESID 16 (L): N 117.239 117.239 120.085 -2.846 RESID 16 (L): HA 4.585 4.585 4.282 0.303 RESID 16 (L): CA 50.529 50.529 55.091 -4.562 RESID 16 (L): CB 42.196 42.196 42.488 -0.292 RESID 16 (L): H 8.614 8.614 7.923 0.691 RESID 17 (K): N 122.561 122.561 120.954 1.607 RESID 17 (K): HA 4.780 4.780 3.904 0.876 RESID 17 (K): CA 57.764 57.764 59.487 -1.723 RESID 17 (K): CB 29.801 29.801 31.737 -1.936 RESID 17 (K): H 8.681 8.681 8.879 -0.198 RESID 18 (K): N 117.626 117.626 113.614 4.012 RESID 18 (K): HA 4.104 4.104 4.225 -0.121 RESID 18 (K): CA 55.819 55.819 58.204 -2.385 RESID 18 (K): CB 28.755 28.755 32.054 -3.299 RESID 18 (K): H 8.320 8.320 8.132 0.188 RESID 19 (D): N 118.071 118.071 118.815 -0.744 RESID 19 (D): HA 4.850 4.850 4.632 0.218 RESID 19 (D): CA 50.832 50.832 55.897 -5.065 RESID 19 (D): CB 39.900 39.900 41.672 -1.772 RESID 19 (D): H 7.770 7.770 7.865 -0.095 RESID 20 (C): N 123.265 123.265 119.984 3.281 RESID 20 (C): HA 3.702 3.702 4.493 -0.791 RESID 20 (C): CA 59.556 59.556 60.892 -1.336 RESID 20 (C): CB 28.496 28.496 27.137 1.359 RESID 20 (C): H 7.275 7.275 8.183 -0.908 RESID 21 (P): CA 58.900 58.900 63.266 -4.366 RESID 21 (P): CB 30.720 30.720 32.516 -1.796 RESID 22 (H): N 121.576 121.576 117.152 4.424 RESID 22 (H): CA 52.484 52.484 56.449 -3.965 RESID 22 (H): CB 27.833 27.833 30.559 -2.726 RESID 22 (H): H 7.882 7.882 8.188 -0.306 RESID 23 (I): N 117.100 117.100 118.157 -1.057 RESID 23 (I): HA 4.170 4.170 4.138 0.031 RESID 23 (I): CA 57.420 57.420 61.321 -3.901 RESID 23 (I): CB 36.980 36.980 37.516 -0.536 RESID 23 (I): H 8.660 8.660 7.494 1.166 RESID 24 (I): N 126.524 126.524 121.147 5.377 RESID 24 (I): HA 3.950 3.950 4.229 -0.279 RESID 24 (I): CA 56.690 56.690 59.870 -3.180 RESID 24 (I): CB 37.176 37.176 38.134 -0.958 RESID 24 (I): H 8.486 8.486 7.502 0.984 RESID 25 (C): CA 56.014 56.014 57.645 -1.631 RESID 25 (C): CB 27.273 27.273 29.491 -2.218 RESID 26 (S): N 127.811 127.811 120.015 7.796 RESID 26 (S): HA 4.050 4.050 4.258 -0.208 RESID 26 (S): CA 58.170 58.170 58.472 -0.302 RESID 26 (S): CB 60.523 60.523 63.340 -2.817 RESID 26 (S): H 9.491 9.491 8.358 1.133 RESID 27 (Y): N 124.378 124.378 117.752 6.626 RESID 27 (Y): HA 4.525 4.525 4.198 0.327 RESID 27 (Y): CA 57.890 57.890 59.723 -1.833 RESID 27 (Y): CB 37.093 37.093 36.577 0.516 RESID 27 (Y): H 9.389 9.389 8.559 0.830 RESID 28 (C): N 126.900 126.900 117.105 9.795 RESID 28 (C): CA 55.921 55.921 58.242 -2.321 RESID 28 (C): CB 30.198 30.198 29.487 0.711 RESID 28 (C): H 8.490 8.490 7.467 1.023 RESID 29 (G): N 113.271 113.271 105.674 7.597 RESID 29 (G): CA 43.348 43.348 44.096 -0.749 RESID 29 (G): H 7.792 7.792 7.384 0.408 RESID 30 (A): N 124.805 124.805 121.869 2.936 RESID 30 (A): HA 4.119 4.119 4.879 -0.760 RESID 30 (A): CA 51.140 51.140 51.183 -0.043 RESID 30 (A): CB 17.720 17.720 21.376 -3.656 RESID 30 (A): H 8.541 8.541 8.408 0.133 RESID 31 (T): N 118.352 118.352 113.075 5.277 RESID 31 (T): CA 58.082 58.082 64.511 -6.429 RESID 31 (T): CB 67.072 67.072 69.003 -1.931 RESID 31 (T): H 8.544 8.544 8.171 0.373 RESID 32 (D): N 123.222 123.222 118.532 4.690 RESID 32 (D): HA 4.043 4.043 4.841 -0.798 RESID 32 (D): CA 53.149 53.149 54.534 -1.385 RESID 32 (D): CB 36.447 36.447 41.168 -4.721 RESID 32 (D): H 9.768 9.768 7.990 1.778 RESID 33 (D): N 116.889 116.889 119.484 -2.595 RESID 33 (D): CA 53.320 53.320 54.291 -0.971 RESID 33 (D): CB 43.190 43.190 42.539 0.650 RESID 33 (D): H 8.111 8.111 8.039 0.072 RESID 34 (H): N 110.849 110.849 119.475 -8.626 RESID 34 (H): CA 53.190 53.190 56.258 -3.068 RESID 34 (H): CB 37.770 37.770 31.347 6.423 RESID 34 (H): H 6.959 6.959 7.803 -0.844 RESID 35 (Y): N 117.529 117.529 123.408 -5.879 RESID 35 (Y): CA 54.137 54.137 56.318 -2.181 RESID 35 (Y): CB 37.567 37.567 41.289 -3.722 RESID 35 (Y): H 8.813 8.813 7.816 0.997 RESID 36 (S): N 121.984 121.984 118.481 3.503 RESID 36 (S): CA 57.520 57.520 60.730 -3.210 RESID 36 (S): CB 59.800 59.800 63.139 -3.339 RESID 36 (S): H 8.518 8.518 7.992 0.526 RESID 37 (R): N 119.707 119.707 118.911 0.796 RESID 37 (R): CA 51.671 51.671 57.398 -5.727 RESID 37 (R): CB 27.093 27.093 29.703 -2.610 RESID 37 (R): H 7.963 7.963 7.649 0.314 RESID 38 (H): N 125.394 125.394 116.796 8.598 RESID 38 (H): CA 56.276 56.276 54.931 1.345 RESID 38 (H): H 7.443 7.443 7.430 0.013 RESID 39 (C): HA 4.450 4.450 4.264 0.186 RESID 39 (C): CA 51.680 51.680 64.688 -13.008 RESID 39 (C): CB 28.240 28.240 25.747 2.493 RESID 40 (P): HA 4.310 4.310 4.390 -0.080 RESID 40 (P): CA 60.440 60.440 64.676 -4.236 RESID 40 (P): CB 30.300 30.300 31.676 -1.376 RESID 41 (K): N 121.400 121.400 116.596 4.804 RESID 41 (K): HA 4.079 4.079 4.319 -0.240 RESID 41 (K): CA 53.680 53.680 55.822 -2.142 RESID 41 (K): CB 29.641 29.641 31.034 -1.393 RESID 41 (K): H 8.650 8.650 7.554 1.096 RESID 42 (A): N 122.096 122.096 120.756 1.340 RESID 42 (A): HA 3.519 3.519 4.359 -0.840 RESID 42 (A): CA 49.591 49.591 53.365 -3.774 RESID 42 (A): CB 16.456 16.456 19.888 -3.432 RESID 42 (A): H 7.201 7.201 7.397 -0.196 RESID 43 (I): N 119.646 119.646 117.897 1.749 RESID 43 (I): HA 3.731 3.731 4.491 -0.760 RESID 43 (I): CA 57.966 57.966 60.106 -2.140 RESID 43 (I): CB 35.977 35.977 41.720 -5.743 RESID 43 (I): H 7.086 7.086 7.588 -0.502 RESID 44 (Q): N 125.541 125.541 123.516 2.025 RESID 44 (Q): HA 4.432 4.432 4.755 -0.323 RESID 44 (Q): CA 51.736 51.736 54.163 -2.428 RESID 44 (Q): CB 28.084 28.084 31.604 -3.520 RESID 44 (Q): H 7.980 7.980 8.361 -0.381 RESID 45 (C): N 130.678 130.678 121.301 9.377 RESID 45 (C): HA 4.120 4.120 4.393 -0.273 RESID 45 (C): CA 57.330 57.330 59.306 -1.976 RESID 45 (C): CB 28.000 28.000 30.060 -2.060 RESID 45 (C): H 8.353 8.353 8.310 0.043 RESID 46 (S): N 124.273 124.273 121.186 3.087 RESID 46 (S): HA 4.334 4.334 4.367 -0.033 RESID 46 (S): CA 56.923 56.923 60.959 -4.036 RESID 46 (S): CB 60.400 60.400 63.101 -2.701 RESID 46 (S): H 8.466 8.466 8.869 -0.403 RESID 47 (K): N 127.929 127.929 119.432 8.497 RESID 47 (K): HA 4.360 4.360 4.458 -0.098 RESID 47 (K): CA 56.320 56.320 56.233 0.087 RESID 47 (K): CB 31.300 31.300 33.959 -2.659 RESID 47 (K): H 9.720 9.720 7.673 2.047 RESID 48 (C): HA 4.590 4.590 4.745 -0.155 RESID 48 (C): CA 51.500 51.500 56.329 -4.829 RESID 48 (C): CB 28.100 28.100 30.682 -2.582 RESID 48 (C): H 8.600 8.600 7.372 1.228 RESID 49 (D): HA 4.710 4.710 4.583 0.127 RESID 49 (D): CA 54.300 54.300 54.583 -0.283 RESID 49 (D): CB 41.200 41.200 41.649 -0.449 RESID 49 (D): H 8.830 8.830 8.199 0.631 RESID 50 (E): N 118.700 118.700 117.504 1.196 RESID 50 (E): HA 4.295 4.295 4.043 0.252 RESID 50 (E): CA 54.340 54.340 57.014 -2.674 RESID 50 (E): CB 28.500 28.500 30.132 -1.632 RESID 50 (E): H 8.226 8.226 8.200 0.026 RESID 51 (V): N 118.593 118.593 117.522 1.071 RESID 51 (V): HA 4.273 4.273 4.221 0.052 RESID 51 (V): CA 59.380 59.380 61.563 -2.183 RESID 51 (V): CB 30.250 30.250 29.842 0.408 RESID 51 (V): H 8.216 8.216 8.624 -0.408 RESID 52 (G): N 110.908 110.908 112.397 -1.489 RESID 52 (G): CA 42.690 42.690 45.276 -2.587 RESID 52 (G): H 8.630 8.630 7.951 0.679 RESID 53 (H): N 113.633 113.633 119.071 -5.438 RESID 53 (H): HA 4.590 4.590 4.305 0.285 RESID 53 (H): CA 52.450 52.450 56.583 -4.133 RESID 53 (H): CB 28.040 28.040 29.569 -1.529 RESID 53 (H): H 6.855 6.855 7.739 -0.884 RESID 54 (Y): N 115.154 115.154 120.494 -5.340 RESID 54 (Y): HA 4.170 4.170 4.752 -0.582 RESID 54 (Y): CA 53.800 53.800 56.942 -3.142 RESID 54 (Y): CB 36.629 36.629 40.211 -3.582 RESID 54 (Y): H 8.054 8.054 7.592 0.462 RESID 55 (R): N 126.509 126.509 123.157 3.352 RESID 55 (R): HA 3.599 3.599 3.827 -0.228 RESID 55 (R): CA 55.823 55.823 57.265 -1.442 RESID 55 (R): CB 26.221 26.221 27.719 -1.498 RESID 55 (R): H 8.490 8.490 9.387 -0.897 RESID 56 (S): N 116.450 116.450 109.763 6.687 RESID 56 (S): CA 56.523 56.523 59.406 -2.883 RESID 56 (S): CB 62.261 62.261 62.163 0.098 RESID 56 (S): H 8.247 8.247 8.535 -0.288 RESID 57 (Q): N 124.678 124.678 118.372 6.306 RESID 57 (Q): HA 4.174 4.174 4.502 -0.328 RESID 57 (Q): CA 53.610 53.610 55.974 -2.364 RESID 57 (Q): CB 27.060 27.060 31.147 -4.087 RESID 57 (Q): H 8.702 8.702 8.164 0.538 RESID 58 (C): N 126.577 126.577 119.859 6.718 RESID 58 (C): HA 4.416 4.416 4.296 0.120 RESID 58 (C): CA 55.001 55.001 59.804 -4.803 RESID 58 (C): CB 31.080 31.080 26.168 4.912 RESID 58 (C): H 7.694 7.694 8.293 -0.599 RESID 62 (W): CA 59.791 59.791 57.174 2.617 RESID 62 (W): CB 27.411 27.411 30.128 -2.717 RESID 63 (K): N 121.641 121.641 121.963 -0.322 RESID 63 (K): CA 52.372 52.372 56.030 -3.658 RESID 63 (K): CB 27.792 27.792 32.769 -4.977 RESID 63 (K): H 8.033 8.033 8.471 -0.438 RESID 64 (K): N 111.775 111.775 120.494 -8.719 RESID 64 (K): CA 53.743 53.743 55.912 -2.169 RESID 64 (K): H 8.104 8.104 7.812 0.292 RESID 65 (V): N 122.037 122.037 122.468 -0.431 RESID 65 (V): HA 4.040 4.040 3.984 0.056 RESID 65 (V): CA 59.290 59.290 63.390 -4.100 RESID 65 (V): CB 29.411 29.411 32.652 -3.241 RESID 65 (V): H 8.306 8.306 8.596 -0.290 RESID 66 (Q): N 121.994 121.994 126.284 -4.290 RESID 66 (Q): CA 53.603 53.603 56.791 -3.188 RESID 66 (Q): CB 30.300 30.300 28.151 2.149 RESID 66 (Q): H 8.360 8.360 8.748 -0.388 RESID 67 (C): N 121.582 121.582 119.368 2.214 RESID 67 (C): HA 4.039 4.039 4.451 -0.412 RESID 67 (C): CA 59.215 59.215 59.738 -0.523 RESID 67 (C): CB 30.532 30.532 28.248 2.284 RESID 67 (C): H 8.032 8.032 8.212 -0.180 RESID 68 (T): HA 4.046 4.046 3.871 0.175 RESID 68 (T): CA 61.228 61.228 64.922 -3.694 RESID 68 (T): CB 65.371 65.371 68.331 -2.960 RESID 69 (L): N 124.335 124.335 118.530 5.805 RESID 69 (L): HA 4.382 4.382 4.591 -0.209 RESID 69 (L): CA 54.429 54.429 55.947 -1.518 RESID 69 (L): CB 39.790 39.790 41.845 -2.055 RESID 69 (L): H 9.024 9.024 7.709 1.315 RESID 70 (C): N 118.876 118.876 118.775 0.101 RESID 70 (C): HA 4.336 4.336 4.737 -0.401 RESID 70 (C): CA 53.145 53.145 58.141 -4.996 RESID 70 (C): CB 29.863 29.863 30.212 -0.349 RESID 70 (C): H 8.716 8.716 7.764 0.952 RESID 71 (K): N 122.961 122.961 122.726 0.235 RESID 71 (K): HA 4.167 4.167 4.552 -0.385 RESID 71 (K): CA 53.835 53.835 54.999 -1.164 RESID 71 (K): CB 33.520 33.520 33.850 -0.330 RESID 71 (K): H 8.505 8.505 8.353 0.152 RESID 74 (K): CA 56.238 56.238 56.898 -0.660 RESID 74 (K): CB 31.243 31.243 31.040 0.203 RESID 75 (H): N 111.915 111.915 118.733 -6.818 RESID 75 (H): HA 4.460 4.460 4.639 -0.179 RESID 75 (H): CA 52.255 52.255 56.355 -4.100 RESID 75 (H): CB 28.700 28.700 30.696 -1.996 RESID 75 (H): H 6.732 6.732 7.880 -1.148 RESID 78 (E): N 118.980 118.980 117.578 1.402 RESID 78 (E): HA 4.010 4.010 3.998 0.012 RESID 78 (E): CA 56.480 56.480 58.061 -1.581 RESID 78 (E): CB 34.350 34.350 28.293 6.057 RESID 78 (E): H 8.831 8.831 9.082 -0.251 RESID 81 (P): HA 4.280 4.280 4.340 -0.060 RESID 81 (P): CA 61.512 61.512 64.233 -2.721 RESID 81 (P): CB 29.514 29.514 32.275 -2.761 RESID 82 (S): N 116.172 116.172 112.181 3.991 RESID 82 (S): HA 4.105 4.105 4.692 -0.587 RESID 82 (S): CA 58.317 58.317 57.424 0.893 RESID 82 (S): CB 60.104 60.104 65.268 -5.164 RESID 82 (S): H 8.684 8.684 7.760 0.924 RESID 83 (I): N 118.847 118.847 122.618 -3.771 RESID 83 (I): CA 59.168 59.168 61.512 -2.344 RESID 83 (I): CB 38.482 38.482 39.617 -1.135 RESID 83 (I): H 7.424 7.424 8.284 -0.860 RESID 84 (W): N 115.140 115.140 121.972 -6.832 RESID 84 (W): CA 54.593 54.593 58.109 -3.516 RESID 84 (W): CB 25.868 25.868 30.466 -4.598 RESID 84 (W): H 8.131 8.131 8.213 -0.082 RESID 85 (R): N 118.936 118.936 118.693 0.243 RESID 85 (R): CA 51.218 51.218 56.145 -4.927 RESID 85 (R): CB 29.330 29.330 29.709 -0.379 RESID 85 (R): H 7.884 7.884 8.334 -0.450 RESID 86 (A): HA 3.970 3.970 4.369 -0.399 RESID 86 (A): CA 50.020 50.020 53.239 -3.220 RESID 86 (A): CB 16.400 16.400 18.690 -2.290 RESID 87 (Y): N 117.965 117.965 118.595 -0.630 RESID 87 (Y): HA 4.456 4.456 4.358 0.098 RESID 87 (Y): CA 54.928 54.928 58.788 -3.860 RESID 87 (Y): CB 40.012 40.012 39.016 0.996 RESID 87 (Y): H 7.733 7.733 8.162 -0.429 RESID 89 (L): CA 55.641 55.641 54.349 1.292 RESID 89 (L): CB 36.799 36.799 42.461 -5.662 RESID 90 (V): N 118.969 118.969 122.342 -3.373 RESID 90 (V): CA 59.110 59.110 62.895 -3.785 RESID 90 (V): CB 30.127 30.127 31.801 -1.674 RESID 90 (V): H 8.944 8.944 7.754 1.190 RESID 91 (D): N 127.947 127.947 128.185 -0.238 RESID 91 (D): CA 49.968 49.968 53.980 -4.011 RESID 91 (D): CB 38.862 38.862 43.127 -4.266 RESID 91 (D): H 8.320 8.320 8.579 -0.259 RESID 92 (D): CA 52.018 52.018 53.294 -1.276 RESID 92 (D): CB 38.447 38.447 43.318 -4.871 RESID 93 (N): N 118.727 118.727 118.633 0.094 RESID 93 (N): CA 51.153 51.153 52.212 -1.059 RESID 93 (N): CB 36.371 36.371 40.060 -3.689 RESID 93 (N): H 8.396 8.396 8.424 -0.028 RESID 94 (E): N 120.824 120.824 119.790 1.034 RESID 94 (E): CA 54.389 54.389 56.237 -1.848 RESID 94 (E): CB 27.270 27.270 30.504 -3.234 RESID 94 (E): H 8.266 8.266 8.601 -0.335 RESID 95 (K): N 121.079 121.079 121.924 -0.845 RESID 95 (K): HA 4.156 4.156 4.448 -0.292 RESID 95 (K): CA 53.841 53.841 56.509 -2.668 RESID 95 (K): CB 30.173 30.173 33.681 -3.508 RESID 95 (K): H 8.055 8.055 8.615 -0.560 RESID 96 (A): N 124.103 124.103 123.407 0.696 RESID 96 (A): HA 4.202 4.202 4.438 -0.236 RESID 96 (A): CA 49.727 49.727 52.014 -2.287 RESID 96 (A): CB 16.752 16.752 19.268 -2.517 RESID 96 (A): H 8.053 8.053 8.003 0.050 RESID 97 (K): N 121.893 121.893 120.764 1.129 RESID 97 (K): HA 4.885 4.885 4.810 0.075 RESID 97 (K): CA 51.459 51.459 54.877 -3.418 RESID 97 (K): H 8.091 8.091 8.439 -0.348 RESID 98 (P): HA 4.436 4.436 4.454 -0.018 RESID 98 (P): CA 60.025 60.025 63.997 -3.972 RESID 98 (P): CB 29.542 29.542 32.073 -2.531 RESID 99 (K): N 121.497 121.497 117.710 3.787 RESID 99 (K): HA 4.365 4.365 4.546 -0.181 RESID 99 (K): CA 52.659 52.659 55.311 -2.652 RESID 99 (K): CB 31.973 31.973 36.094 -4.121 RESID 99 (K): H 8.241 8.241 7.787 0.454 RESID 102 (P): HA 4.267 4.267 4.208 0.059 RESID 102 (P): CA 61.403 61.403 62.375 -0.972 RESID 102 (P): CB 29.457 29.457 32.141 -2.684 RESID 103 (F): N 118.755 118.755 117.930 0.825 RESID 103 (F): CA 56.059 56.059 55.754 0.305 RESID 103 (F): H 8.675 8.675 7.132 1.543 RESID 105 (T): HA 4.630 4.630 4.575 0.055 RESID 105 (T): CA 59.356 59.356 60.609 -1.253 RESID 105 (T): CB 67.299 67.299 66.896 0.403 RESID 106 (I): N 124.035 124.035 118.550 5.485 RESID 106 (I): HA 4.631 4.631 4.211 0.420 RESID 106 (I): CA 57.730 57.730 62.034 -4.304 RESID 106 (I): CB 36.907 36.907 36.699 0.208 RESID 106 (I): H 7.833 7.833 7.053 0.780 RESID 107 (Y): N 118.339 118.339 117.004 1.335 RESID 107 (Y): HA 4.540 4.540 4.424 0.116 RESID 107 (Y): CA 55.828 55.828 56.508 -0.680 RESID 107 (Y): CB 37.240 37.240 37.161 0.079 RESID 107 (Y): H 8.925 8.925 7.573 1.352 RESID 108 (C): N 130.380 130.380 116.346 14.034 RESID 108 (C): HA 4.120 4.120 4.183 -0.063 RESID 108 (C): CA 55.950 55.950 59.140 -3.190 RESID 108 (C): CB 27.900 27.900 29.062 -1.162 RESID 108 (C): H 8.335 8.335 7.417 0.918 RESID 109 (Y): N 126.618 126.618 120.588 6.030 RESID 109 (Y): HA 4.400 4.400 4.522 -0.122 RESID 109 (Y): CA 56.270 56.270 59.436 -3.166 RESID 109 (Y): CB 34.500 34.500 37.819 -3.319 RESID 109 (Y): H 8.011 8.011 8.588 -0.577 RESID 110 (N): N 125.398 125.398 117.833 7.565 RESID 110 (N): HA 4.802 4.802 4.468 0.334 RESID 110 (N): CA 53.569 53.569 54.805 -1.236 RESID 110 (N): CB 37.922 37.922 38.100 -0.178 RESID 110 (N): H 9.284 9.284 7.381 1.903 RESID 111 (C): N 118.921 118.921 116.728 2.193 RESID 111 (C): HA 4.910 4.910 4.638 0.272 RESID 111 (C): CA 55.986 55.986 59.403 -3.417 RESID 111 (C): CB 30.172 30.172 28.881 1.291 RESID 111 (C): H 9.171 9.171 7.814 1.357 RESID 112 (G): N 114.064 114.064 108.908 5.156 RESID 112 (G): CA 43.281 43.281 45.224 -1.943 RESID 112 (G): H 7.840 7.840 7.499 0.341 RESID 113 (G): N 112.541 112.541 107.786 4.755 RESID 113 (G): CA 41.193 41.193 43.980 -2.788 RESID 113 (G): H 9.023 9.023 8.175 0.848 RESID 114 (K): N 119.130 119.130 118.058 1.072 RESID 114 (K): HA 4.260 4.260 4.696 -0.435 RESID 114 (K): CA 52.750 52.750 55.425 -2.675 RESID 114 (K): CB 31.680 31.680 36.867 -5.188 RESID 114 (K): H 8.200 8.200 8.720 -0.520 RESID 115 (G): N 108.864 108.864 109.967 -1.103 RESID 115 (G): CA 43.073 43.073 45.143 -2.070 RESID 115 (G): H 8.501 8.501 8.594 -0.093 RESID 116 (H): N 113.173 113.173 117.395 -4.222 RESID 116 (H): HA 4.431 4.431 3.962 0.469 RESID 116 (H): CA 52.400 52.400 56.505 -4.105 RESID 116 (H): CB 27.530 27.530 29.071 -1.541 RESID 116 (H): H 6.665 6.665 8.271 -1.606 RESID 117 (F): N 116.353 116.353 119.806 -3.453 RESID 117 (F): HA 4.680 4.680 4.330 0.350 RESID 117 (F): CA 54.084 54.084 57.497 -3.413 RESID 117 (F): CB 38.264 38.264 36.583 1.681 RESID 117 (F): H 8.529 8.529 8.606 -0.077 RESID 118 (G): N 108.977 108.977 108.985 -0.008 RESID 118 (G): CA 45.361 45.361 46.911 -1.550 RESID 118 (G): H 8.870 8.870 7.795 1.075 RESID 119 (D): N 117.997 117.997 119.147 -1.150 RESID 119 (D): HA 4.344 4.344 4.336 0.008 RESID 119 (D): CA 53.504 53.504 56.748 -3.244 RESID 119 (D): CB 37.810 37.810 40.786 -2.977 RESID 119 (D): H 7.892 7.892 8.350 -0.458 RESID 120 (D): N 116.782 116.782 115.683 1.099 RESID 120 (D): HA 4.855 4.855 4.627 0.228 RESID 120 (D): CA 50.685 50.685 55.875 -5.190 RESID 120 (D): CB 40.199 40.199 42.269 -2.070 RESID 120 (D): H 7.730 7.730 7.779 -0.049 RESID 121 (C): N 125.836 125.836 119.233 6.603 RESID 121 (C): HA 4.780 4.780 4.355 0.425 RESID 121 (C): CA 56.067 56.067 60.410 -4.343 RESID 121 (C): CB 28.200 28.200 26.984 1.216 RESID 121 (C): H 7.667 7.667 8.218 -0.551 N HA C CA CB H RESID 4 (A): -2.604 -0.129 ----- -5.772 -1.240 -0.616 RESID 5 (P): ----- 0.204 ----- -4.545 -2.091 ----- RESID 6 (K): 5.739 0.321 ----- -5.469 1.325 -0.222 RESID 7 (C): 12.485 -0.791 ----- 0.141 -3.175 0.483 RESID 8 (N): 4.935 0.149 ----- -3.617 -2.836 -0.313 RESID 9 (N): 6.984 0.104 ----- 0.328 -1.940 1.619 RESID 10 (C): -3.054 0.049 ----- -2.339 1.154 0.586 RESID 11 (S): 0.377 -0.413 ----- 1.227 -5.700 -0.137 RESID 12 (Q): 0.371 0.419 ----- -3.892 -0.799 -0.353 RESID 13 (R): 0.949 0.328 ----- -3.372 2.966 -0.289 RESID 14 (G): 3.586 ----- ----- -3.099 ----- 0.101 RESID 15 (H): -7.486 -0.151 ----- -0.947 0.219 -0.884 RESID 16 (L): -2.846 0.303 ----- -4.562 -0.292 0.691 RESID 17 (K): 1.607 0.876 ----- -1.723 -1.936 -0.198 RESID 18 (K): 4.012 -0.121 ----- -2.385 -3.299 0.188 RESID 19 (D): -0.744 0.218 ----- -5.065 -1.772 -0.095 RESID 20 (C): 3.281 -0.791 ----- -1.336 1.359 -0.908 RESID 21 (P): ----- ----- ----- -4.366 -1.796 ----- RESID 22 (H): 4.424 ----- ----- -3.965 -2.726 -0.306 RESID 23 (I): -1.057 0.031 ----- -3.901 -0.536 1.166 RESID 24 (I): 5.377 -0.279 ----- -3.180 -0.958 0.984 RESID 25 (C): ----- ----- ----- -1.631 -2.218 ----- RESID 26 (S): 7.796 -0.208 ----- -0.302 -2.817 1.133 RESID 27 (Y): 6.626 0.327 ----- -1.833 0.516 0.830 RESID 28 (C): 9.795 ----- ----- -2.321 0.711 1.023 RESID 29 (G): 7.597 ----- ----- -0.749 ----- 0.408 RESID 30 (A): 2.936 -0.760 ----- -0.043 -3.656 0.133 RESID 31 (T): 5.277 ----- ----- -6.429 -1.931 0.373 RESID 32 (D): 4.690 -0.798 ----- -1.385 -4.721 1.778 RESID 33 (D): -2.595 ----- ----- -0.971 0.650 0.072 RESID 34 (H): -8.626 ----- ----- -3.068 6.423 -0.844 RESID 35 (Y): -5.879 ----- ----- -2.181 -3.722 0.997 RESID 36 (S): 3.503 ----- ----- -3.210 -3.339 0.526 RESID 37 (R): 0.796 ----- ----- -5.727 -2.610 0.314 RESID 38 (H): 8.598 ----- ----- 1.345 ----- 0.013 RESID 39 (C): ----- 0.186 ----- -13.008 2.493 ----- RESID 40 (P): ----- -0.080 ----- -4.236 -1.376 ----- RESID 41 (K): 4.804 -0.240 ----- -2.142 -1.393 1.096 RESID 42 (A): 1.340 -0.840 ----- -3.774 -3.432 -0.196 RESID 43 (I): 1.749 -0.760 ----- -2.140 -5.743 -0.502 RESID 44 (Q): 2.025 -0.323 ----- -2.428 -3.520 -0.381 RESID 45 (C): 9.377 -0.273 ----- -1.976 -2.060 0.043 RESID 46 (S): 3.087 -0.033 ----- -4.036 -2.701 -0.403 RESID 47 (K): 8.497 -0.098 ----- 0.087 -2.659 2.047 RESID 48 (C): ----- -0.155 ----- -4.829 -2.582 1.228 RESID 49 (D): ----- 0.127 ----- -0.283 -0.449 0.631 RESID 50 (E): 1.196 0.252 ----- -2.674 -1.632 0.026 RESID 51 (V): 1.071 0.052 ----- -2.183 0.408 -0.408 RESID 52 (G): -1.489 ----- ----- -2.587 ----- 0.679 RESID 53 (H): -5.438 0.285 ----- -4.133 -1.529 -0.884 RESID 54 (Y): -5.340 -0.582 ----- -3.142 -3.582 0.462 RESID 55 (R): 3.352 -0.228 ----- -1.442 -1.498 -0.897 RESID 56 (S): 6.687 ----- ----- -2.883 0.098 -0.288 RESID 57 (Q): 6.306 -0.328 ----- -2.364 -4.087 0.538 RESID 58 (C): 6.718 0.120 ----- -4.803 4.912 -0.599 RESID 62 (W): ----- ----- ----- 2.617 -2.717 ----- RESID 63 (K): -0.322 ----- ----- -3.658 -4.977 -0.438 RESID 64 (K): -8.719 ----- ----- -2.169 ----- 0.292 RESID 65 (V): -0.431 0.056 ----- -4.100 -3.241 -0.290 RESID 66 (Q): -4.290 ----- ----- -3.188 2.149 -0.388 RESID 67 (C): 2.214 -0.412 ----- -0.523 2.284 -0.180 RESID 68 (T): ----- 0.175 ----- -3.694 -2.960 ----- RESID 69 (L): 5.805 -0.209 ----- -1.518 -2.055 1.315 RESID 70 (C): 0.101 -0.401 ----- -4.996 -0.349 0.952 RESID 71 (K): 0.235 -0.385 ----- -1.164 -0.330 0.152 RESID 74 (K): ----- ----- ----- -0.660 0.203 ----- RESID 75 (H): -6.818 -0.179 ----- -4.100 -1.996 -1.148 RESID 78 (E): 1.402 0.012 ----- -1.581 6.057 -0.251 RESID 81 (P): ----- -0.060 ----- -2.721 -2.761 ----- RESID 82 (S): 3.991 -0.587 ----- 0.893 -5.164 0.924 RESID 83 (I): -3.771 ----- ----- -2.344 -1.135 -0.860 RESID 84 (W): -6.832 ----- ----- -3.516 -4.598 -0.082 RESID 85 (R): 0.243 ----- ----- -4.927 -0.379 -0.450 RESID 86 (A): ----- -0.399 ----- -3.220 -2.290 ----- RESID 87 (Y): -0.630 0.098 ----- -3.860 0.996 -0.429 RESID 89 (L): ----- ----- ----- 1.292 -5.662 ----- RESID 90 (V): -3.373 ----- ----- -3.785 -1.674 1.190 RESID 91 (D): -0.238 ----- ----- -4.011 -4.266 -0.259 RESID 92 (D): ----- ----- ----- -1.276 -4.871 ----- RESID 93 (N): 0.094 ----- ----- -1.059 -3.689 -0.028 RESID 94 (E): 1.034 ----- ----- -1.848 -3.234 -0.335 RESID 95 (K): -0.845 -0.292 ----- -2.668 -3.508 -0.560 RESID 96 (A): 0.696 -0.236 ----- -2.287 -2.517 0.050 RESID 97 (K): 1.129 0.075 ----- -3.418 ----- -0.348 RESID 98 (P): ----- -0.018 ----- -3.972 -2.531 ----- RESID 99 (K): 3.787 -0.181 ----- -2.652 -4.121 0.454 RESID 102 (P): ----- 0.059 ----- -0.972 -2.684 ----- RESID 103 (F): 0.825 ----- ----- 0.305 ----- 1.543 RESID 105 (T): ----- 0.055 ----- -1.253 0.403 ----- RESID 106 (I): 5.485 0.420 ----- -4.304 0.208 0.780 RESID 107 (Y): 1.335 0.116 ----- -0.680 0.079 1.352 RESID 108 (C): 14.034 -0.063 ----- -3.190 -1.162 0.918 RESID 109 (Y): 6.030 -0.122 ----- -3.166 -3.319 -0.577 RESID 110 (N): 7.565 0.334 ----- -1.236 -0.178 1.903 RESID 111 (C): 2.193 0.272 ----- -3.417 1.291 1.357 RESID 112 (G): 5.156 ----- ----- -1.943 ----- 0.341 RESID 113 (G): 4.755 ----- ----- -2.788 ----- 0.848 RESID 114 (K): 1.072 -0.435 ----- -2.675 -5.188 -0.520 RESID 115 (G): -1.103 ----- ----- -2.070 ----- -0.093 RESID 116 (H): -4.222 0.469 ----- -4.105 -1.541 -1.606 RESID 117 (F): -3.453 0.350 ----- -3.413 1.681 -0.077 RESID 118 (G): -0.008 ----- ----- -1.550 ----- 1.075 RESID 119 (D): -1.150 0.008 ----- -3.244 -2.977 -0.458 RESID 120 (D): 1.099 0.228 ----- -5.190 -2.070 -0.049 RESID 121 (C): 6.603 0.425 ----- -4.343 1.216 -0.551 DATA CS_STAT_INFO N RMS: 4.863 ppm Count: 89 Average Difference: -1.708 +/- 4.579 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 86 Average Difference: 0.067 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.310 ppm Count: 106 Average Difference: 2.645 +/- 1.999 ppm DATA CS_STAT_INFO CB RMS: 2.863 ppm Count: 95 Average Difference: 1.562 +/- 2.412 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 91 Average Difference: -0.173 +/- 0.754 ppm