For BMRB entry 17839: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 114.483 14.157 RESID 2 (T): HA 4.125 4.125 4.005 0.120 RESID 2 (T): C 173.743 173.743 173.985 -0.242 RESID 2 (T): CA 61.651 61.651 62.803 -1.152 RESID 2 (T): CB 69.626 69.626 68.964 0.662 RESID 2 (T): H 7.994 7.994 8.179 -0.185 RESID 3 (Y): N 124.112 124.112 121.192 2.920 RESID 3 (Y): HA 4.182 4.182 4.415 -0.233 RESID 3 (Y): C 175.675 175.675 176.887 -1.212 RESID 3 (Y): CA 58.300 58.300 60.261 -1.961 RESID 3 (Y): CB 38.518 38.518 38.688 -0.170 RESID 3 (Y): H 8.325 8.325 8.438 -0.113 RESID 4 (K): N 122.769 122.769 120.432 2.337 RESID 4 (K): HA 3.883 3.883 4.473 -0.590 RESID 4 (K): C 175.923 175.923 175.158 0.765 RESID 4 (K): CA 56.423 56.423 55.496 0.927 RESID 4 (K): CB 32.767 32.767 33.656 -0.889 RESID 4 (K): H 8.027 8.027 8.120 -0.093 RESID 5 (L): N 122.314 122.314 120.460 1.854 RESID 5 (L): HA 4.060 4.060 4.675 -0.615 RESID 5 (L): C 177.167 177.167 176.261 0.906 RESID 5 (L): CA 55.289 55.289 54.679 0.610 RESID 5 (L): CB 42.015 42.015 42.454 -0.439 RESID 5 (L): H 7.919 7.919 8.280 -0.361 RESID 6 (I): N 122.789 122.789 126.076 -3.287 RESID 6 (I): HA 3.865 3.865 4.353 -0.488 RESID 6 (I): C 176.231 176.231 175.144 1.087 RESID 6 (I): CA 61.390 61.390 60.442 0.948 RESID 6 (I): CB 37.859 37.859 39.595 -1.736 RESID 6 (I): H 7.998 7.998 8.417 -0.419 RESID 7 (L): N 125.831 125.831 126.631 -0.800 RESID 7 (L): HA 4.180 4.180 4.833 -0.653 RESID 7 (L): C 177.079 177.079 175.732 1.347 RESID 7 (L): CA 55.056 55.056 54.446 0.611 RESID 7 (L): CB 42.718 42.718 43.121 -0.403 RESID 7 (L): H 8.099 8.099 8.330 -0.231 RESID 8 (N): N 118.052 118.052 120.766 -2.714 RESID 8 (N): HA 4.474 4.474 4.937 -0.463 RESID 8 (N): C 175.250 175.250 175.879 -0.629 RESID 8 (N): CA 52.483 52.483 52.722 -0.239 RESID 8 (N): CB 38.877 38.877 42.127 -3.250 RESID 8 (N): H 8.058 8.058 8.326 -0.268 RESID 9 (L): N 121.908 121.908 121.035 0.873 RESID 9 (L): HA 3.652 3.652 4.256 -0.604 RESID 9 (L): C 177.065 177.065 178.429 -1.364 RESID 9 (L): CA 58.524 58.524 57.819 0.705 RESID 9 (L): CB 41.950 41.950 41.981 -0.031 RESID 9 (L): H 8.251 8.251 8.633 -0.382 RESID 10 (K): N 118.870 118.870 119.991 -1.121 RESID 10 (K): HA 3.660 3.660 3.857 -0.197 RESID 10 (K): C 178.689 178.689 178.414 0.275 RESID 10 (K): CA 59.800 59.800 60.070 -0.270 RESID 10 (K): CB 32.269 32.269 31.500 0.769 RESID 10 (K): H 7.940 7.940 8.531 -0.591 RESID 11 (Q): N 117.959 117.959 117.298 0.661 RESID 11 (Q): HA 3.897 3.897 3.999 -0.102 RESID 11 (Q): C 179.084 179.084 178.316 0.768 RESID 11 (Q): CA 59.185 59.185 58.688 0.497 RESID 11 (Q): CB 29.471 29.471 28.199 1.272 RESID 11 (Q): H 7.549 7.549 7.887 -0.338 RESID 12 (A): N 122.975 122.975 121.901 1.074 RESID 12 (A): HA 3.903 3.903 3.526 0.377 RESID 12 (A): C 179.596 179.596 178.540 1.056 RESID 12 (A): CA 55.423 55.423 54.490 0.933 RESID 12 (A): CB 18.216 18.216 18.148 0.068 RESID 12 (A): H 8.363 8.363 8.674 -0.311 RESID 13 (K): N 116.930 116.930 120.239 -3.309 RESID 13 (K): HA 3.337 3.337 3.991 -0.654 RESID 13 (K): C 177.621 177.621 178.152 -0.531 RESID 13 (K): CA 60.687 60.687 59.244 1.443 RESID 13 (K): CB 32.883 32.883 31.497 1.386 RESID 13 (K): H 8.097 8.097 7.427 0.670 RESID 14 (E): N 116.977 116.977 119.383 -2.406 RESID 14 (E): HA 3.714 3.714 4.060 -0.346 RESID 14 (E): C 180.065 180.065 178.274 1.791 RESID 14 (E): CA 59.584 59.584 59.350 0.234 RESID 14 (E): CB 29.189 29.189 29.574 -0.385 RESID 14 (E): H 7.582 7.582 8.238 -0.656 RESID 15 (E): N 119.464 119.464 120.114 -0.650 RESID 15 (E): HA 3.909 3.909 3.785 0.124 RESID 15 (E): C 178.367 178.367 178.733 -0.366 RESID 15 (E): CA 58.599 58.599 59.106 -0.507 RESID 15 (E): CB 29.035 29.035 28.498 0.537 RESID 15 (E): H 8.313 8.313 7.356 0.957 RESID 16 (A): N 122.073 122.073 121.756 0.317 RESID 16 (A): HA 3.778 3.778 4.039 -0.261 RESID 16 (A): C 179.245 179.245 179.402 -0.157 RESID 16 (A): CA 55.332 55.332 55.271 0.061 RESID 16 (A): CB 18.756 18.756 18.526 0.230 RESID 16 (A): H 8.427 8.427 7.592 0.835 RESID 17 (I): N 117.151 117.151 119.514 -2.363 RESID 17 (I): HA 3.099 3.099 3.674 -0.575 RESID 17 (I): C 177.196 177.196 178.289 -1.093 RESID 17 (I): CA 65.069 65.069 64.283 0.786 RESID 17 (I): CB 36.634 36.634 36.869 -0.235 RESID 17 (I): H 8.177 8.177 7.707 0.470 RESID 18 (K): N 119.317 119.317 119.419 -0.102 RESID 18 (K): HA 3.669 3.669 3.875 -0.206 RESID 18 (K): C 178.279 178.279 179.126 -0.847 RESID 18 (K): CA 59.975 59.975 60.310 -0.335 RESID 18 (K): CB 32.015 32.015 32.360 -0.345 RESID 18 (K): H 7.525 7.525 8.509 -0.984 RESID 19 (E): N 119.267 119.267 119.310 -0.043 RESID 19 (E): HA 3.925 3.925 4.061 -0.136 RESID 19 (E): C 178.104 178.104 179.291 -1.187 RESID 19 (E): CA 58.905 58.905 59.050 -0.145 RESID 19 (E): CB 28.531 28.531 29.547 -1.016 RESID 19 (E): H 8.226 8.226 7.636 0.590 RESID 20 (L): N 120.447 120.447 120.481 -0.034 RESID 20 (L): HA 3.923 3.923 4.178 -0.255 RESID 20 (L): C 179.991 179.991 179.606 0.385 RESID 20 (L): CA 58.102 58.102 58.185 -0.083 RESID 20 (L): CB 40.825 40.825 42.357 -1.532 RESID 20 (L): H 8.018 8.018 8.553 -0.535 RESID 21 (V): N 124.479 124.479 118.639 5.840 RESID 21 (V): HA 3.818 3.818 3.704 0.114 RESID 21 (V): C 177.431 177.431 177.006 0.425 RESID 21 (V): CA 66.379 66.379 65.759 0.620 RESID 21 (V): CB 31.987 31.987 31.570 0.417 RESID 21 (V): H 9.048 9.048 8.163 0.885 RESID 22 (D): N 121.941 121.941 119.058 2.883 RESID 22 (D): HA 3.944 3.944 4.524 -0.580 RESID 22 (D): C 179.713 179.713 175.679 4.034 RESID 22 (D): CA 57.116 57.116 55.580 1.536 RESID 22 (D): CB 39.500 39.500 41.545 -2.045 RESID 22 (D): H 8.077 8.077 7.709 0.368 RESID 23 (A): N 116.831 116.831 120.172 -3.341 RESID 23 (A): HA 4.180 4.180 4.541 -0.361 RESID 23 (A): C 177.855 177.855 176.234 1.621 RESID 23 (A): CA 52.301 52.301 51.040 1.261 RESID 23 (A): CB 18.990 18.990 21.612 -2.622 RESID 23 (A): H 6.897 6.897 7.105 -0.208 RESID 24 (G): N 107.830 107.830 108.686 -0.856 RESID 24 (G): C 174.665 174.665 173.964 0.701 RESID 24 (G): CA 45.811 45.811 45.998 -0.187 RESID 24 (G): H 8.002 8.002 8.493 -0.491 RESID 25 (T): N 117.914 117.914 117.844 0.070 RESID 25 (T): HA 3.818 3.818 4.526 -0.708 RESID 25 (T): C 173.187 173.187 173.026 0.161 RESID 25 (T): CA 64.001 64.001 60.782 3.219 RESID 25 (T): CB 69.674 69.674 71.386 -1.712 RESID 25 (T): H 7.784 7.784 8.128 -0.344 RESID 26 (A): N 128.480 128.480 123.760 4.720 RESID 26 (A): HA 3.997 3.997 4.818 -0.821 RESID 26 (A): C 177.884 177.884 177.423 0.461 RESID 26 (A): CA 53.109 53.109 50.907 2.202 RESID 26 (A): CB 18.868 18.868 19.680 -0.812 RESID 26 (A): H 8.749 8.749 8.891 -0.142 RESID 27 (E): N 120.909 120.909 126.010 -5.101 RESID 27 (E): HA 2.239 2.239 3.261 -1.022 RESID 27 (E): C 178.631 178.631 176.648 1.983 RESID 27 (E): CA 57.838 57.838 59.199 -1.361 RESID 27 (E): CB 28.918 28.918 28.285 0.633 RESID 27 (E): H 8.150 8.150 8.986 -0.836 RESID 28 (K): N 117.447 117.447 117.260 0.187 RESID 28 (K): HA 3.789 3.789 3.747 0.042 RESID 28 (K): C 177.211 177.211 178.815 -1.604 RESID 28 (K): CA 58.090 58.090 58.042 0.048 RESID 28 (K): CB 30.996 30.996 30.925 0.071 RESID 28 (K): H 7.989 7.989 7.980 0.009 RESID 29 (Y): N 116.462 116.462 118.897 -2.435 RESID 29 (Y): HA 4.387 4.387 4.141 0.246 RESID 29 (Y): C 177.313 177.313 177.821 -0.508 RESID 29 (Y): CA 59.358 59.358 61.098 -1.740 RESID 29 (Y): CB 38.456 38.456 37.290 1.166 RESID 29 (Y): H 7.273 7.273 8.078 -0.805 RESID 30 (F): N 119.334 119.334 117.188 2.146 RESID 30 (F): HA 4.080 4.080 4.303 -0.223 RESID 30 (F): C 178.762 178.762 177.348 1.414 RESID 30 (F): CA 58.572 58.572 58.900 -0.328 RESID 30 (F): CB 42.121 42.121 37.677 4.444 RESID 30 (F): H 7.991 7.991 7.475 0.516 RESID 31 (K): N 118.612 118.612 120.335 -1.723 RESID 31 (K): HA 3.904 3.904 4.334 -0.430 RESID 31 (K): C 177.694 177.694 178.990 -1.296 RESID 31 (K): CA 58.620 58.620 58.983 -0.363 RESID 31 (K): CB 31.552 31.552 32.484 -0.932 RESID 31 (K): H 7.916 7.916 7.336 0.580 RESID 32 (L): N 117.737 117.737 120.309 -2.572 RESID 32 (L): HA 3.765 3.765 4.077 -0.312 RESID 32 (L): C 177.021 177.021 179.001 -1.980 RESID 32 (L): CA 57.341 57.341 57.801 -0.460 RESID 32 (L): CB 41.417 41.417 42.536 -1.119 RESID 32 (L): H 7.316 7.316 7.604 -0.288 RESID 33 (I): N 119.064 119.064 115.571 3.493 RESID 33 (I): HA 3.652 3.652 3.854 -0.202 RESID 33 (I): C 177.489 177.489 177.980 -0.491 RESID 33 (I): CA 61.785 61.785 64.330 -2.545 RESID 33 (I): CB 35.702 35.702 37.210 -1.508 RESID 33 (I): H 7.620 7.620 8.537 -0.917 RESID 34 (A): N 119.319 119.319 121.710 -2.391 RESID 34 (A): HA 3.780 3.780 4.020 -0.240 RESID 34 (A): C 179.128 179.128 178.485 0.643 RESID 34 (A): CA 54.852 54.852 54.650 0.202 RESID 34 (A): CB 18.250 18.250 18.341 -0.091 RESID 34 (A): H 7.594 7.594 7.836 -0.242 RESID 35 (N): N 112.212 112.212 116.008 -3.796 RESID 35 (N): HA 4.493 4.493 4.633 -0.140 RESID 35 (N): C 175.265 175.265 175.053 0.212 RESID 35 (N): CA 52.596 52.596 53.935 -1.339 RESID 35 (N): CB 38.907 38.907 39.224 -0.317 RESID 35 (N): H 7.264 7.264 7.643 -0.379 RESID 36 (A): N 124.435 124.435 122.479 1.956 RESID 36 (A): HA 4.009 4.009 4.293 -0.284 RESID 36 (A): C 177.826 177.826 177.302 0.524 RESID 36 (A): CA 53.137 53.137 52.612 0.525 RESID 36 (A): CB 19.517 19.517 19.448 0.069 RESID 36 (A): H 7.270 7.270 7.534 -0.264 RESID 37 (K): N 116.671 116.671 120.008 -3.337 RESID 37 (K): HA 4.173 4.173 4.259 -0.086 RESID 37 (K): C 176.772 176.772 176.385 0.387 RESID 37 (K): CA 56.537 56.537 57.150 -0.613 RESID 37 (K): CB 34.899 34.899 32.482 2.417 RESID 37 (K): H 8.682 8.682 8.559 0.123 RESID 38 (T): N 106.220 106.220 111.817 -5.597 RESID 38 (T): HA 4.541 4.541 4.477 0.064 RESID 38 (T): C 173.816 173.816 175.655 -1.839 RESID 38 (T): CA 58.209 58.209 59.969 -1.760 RESID 38 (T): CB 72.726 72.726 69.751 2.975 RESID 38 (T): H 7.232 7.232 7.535 -0.303 RESID 39 (V): N 122.896 122.896 123.228 -0.332 RESID 39 (V): HA 2.878 2.878 3.951 -1.073 RESID 39 (V): C 176.655 176.655 177.388 -0.733 RESID 39 (V): CA 67.118 67.118 64.912 2.206 RESID 39 (V): CB 31.260 31.260 31.259 0.001 RESID 39 (V): H 8.835 8.835 8.713 0.122 RESID 40 (E): N 117.945 117.945 120.661 -2.716 RESID 40 (E): HA 3.782 3.782 4.131 -0.349 RESID 40 (E): C 179.362 179.362 179.085 0.277 RESID 40 (E): CA 59.924 59.924 59.951 -0.027 RESID 40 (E): CB 28.256 28.256 28.761 -0.505 RESID 40 (E): H 8.735 8.735 9.053 -0.318 RESID 41 (G): N 108.576 108.576 106.512 2.064 RESID 41 (G): C 176.275 176.275 175.579 0.696 RESID 41 (G): CA 46.305 46.305 46.609 -0.304 RESID 41 (G): H 8.019 8.019 7.718 0.301 RESID 42 (V): N 122.823 122.823 122.496 0.327 RESID 42 (V): HA 3.743 3.743 3.884 -0.141 RESID 42 (V): C 177.211 177.211 177.515 -0.304 RESID 42 (V): CA 67.317 67.317 66.186 1.131 RESID 42 (V): CB 30.233 30.233 32.078 -1.845 RESID 42 (V): H 7.705 7.705 7.727 -0.022 RESID 43 (W): N 119.439 119.439 118.781 0.658 RESID 43 (W): HA 4.312 4.312 4.417 -0.105 RESID 43 (W): C 178.879 178.879 178.617 0.262 RESID 43 (W): CA 59.233 59.233 61.609 -2.376 RESID 43 (W): CB 28.803 28.803 29.312 -0.509 RESID 43 (W): H 7.497 7.497 9.089 -1.592 RESID 44 (T): N 115.130 115.130 115.728 -0.598 RESID 44 (T): HA 3.877 3.877 4.519 -0.642 RESID 44 (T): C 177.299 177.299 176.634 0.665 RESID 44 (T): CA 66.178 66.178 64.835 1.343 RESID 44 (T): CB 68.938 68.938 68.620 0.318 RESID 44 (T): H 8.278 8.278 7.688 0.590 RESID 45 (L): N 123.159 123.159 121.781 1.378 RESID 45 (L): HA 3.939 3.939 3.994 -0.055 RESID 45 (L): C 178.235 178.235 178.400 -0.165 RESID 45 (L): CA 57.647 57.647 58.795 -1.148 RESID 45 (L): CB 42.308 42.308 41.903 0.405 RESID 45 (L): H 7.835 7.835 7.757 0.078 RESID 46 (K): N 119.348 119.348 118.879 0.469 RESID 46 (K): HA 3.520 3.520 3.934 -0.414 RESID 46 (K): C 177.518 177.518 177.859 -0.341 RESID 46 (K): CA 60.558 60.558 59.429 1.129 RESID 46 (K): CB 30.225 30.225 31.306 -1.081 RESID 46 (K): H 8.521 8.521 8.150 0.371 RESID 47 (D): N 117.390 117.390 118.240 -0.850 RESID 47 (D): HA 3.736 3.736 4.384 -0.648 RESID 47 (D): C 178.689 178.689 178.350 0.339 RESID 47 (D): CA 57.139 57.139 57.798 -0.659 RESID 47 (D): CB 39.796 39.796 40.175 -0.379 RESID 47 (D): H 7.450 7.450 7.727 -0.277 RESID 48 (E): N 121.902 121.902 118.965 2.937 RESID 48 (E): HA 3.760 3.760 4.082 -0.322 RESID 48 (E): C 179.201 179.201 178.536 0.665 RESID 48 (E): CA 59.072 59.072 59.162 -0.090 RESID 48 (E): CB 29.661 29.661 29.562 0.098 RESID 48 (E): H 7.732 7.732 7.519 0.213 RESID 49 (I): N 120.605 120.605 116.904 3.701 RESID 49 (I): HA 3.580 3.580 4.168 -0.588 RESID 49 (I): C 178.704 178.704 177.749 0.955 RESID 49 (I): CA 64.001 64.001 63.224 0.777 RESID 49 (I): CB 37.963 37.963 36.983 0.980 RESID 49 (I): H 8.551 8.551 7.165 1.386 RESID 50 (K): N 119.061 119.061 119.080 -0.019 RESID 50 (K): HA 3.709 3.709 4.210 -0.501 RESID 50 (K): C 177.753 177.753 177.698 0.055 RESID 50 (K): CA 59.664 59.664 58.528 1.136 RESID 50 (K): CB 32.153 32.153 33.293 -1.140 RESID 50 (K): H 7.567 7.567 7.665 -0.098 RESID 51 (T): N 109.727 109.727 113.664 -3.937 RESID 51 (T): HA 4.148 4.148 4.378 -0.230 RESID 51 (T): C 175.440 175.440 175.161 0.279 RESID 51 (T): CA 63.347 63.347 64.566 -1.218 RESID 51 (T): CB 69.707 69.707 70.505 -0.798 RESID 51 (T): H 7.426 7.426 7.541 -0.115 RESID 52 (F): N 120.966 120.966 119.238 1.728 RESID 52 (F): HA 4.508 4.508 4.076 0.432 RESID 52 (F): C 176.816 176.816 175.838 0.978 RESID 52 (F): CA 56.960 56.960 59.643 -2.683 RESID 52 (F): CB 37.524 37.524 37.417 0.106 RESID 52 (F): H 7.446 7.446 8.662 -1.216 RESID 53 (T): N 114.357 114.357 111.079 3.278 RESID 53 (T): HA 4.223 4.223 3.852 0.371 RESID 53 (T): C 180.987 180.987 174.328 6.659 RESID 53 (T): CA 58.214 58.214 64.651 -6.437 RESID 53 (T): CB 70.157 70.157 68.843 1.314 RESID 53 (T): H 7.953 7.953 8.361 -0.408 RESID 54 (V): N 122.097 122.097 121.296 0.801 RESID 54 (V): HA 4.102 4.102 4.390 -0.288 RESID 54 (V): C 179.509 179.509 175.402 4.107 RESID 54 (V): CA 62.553 62.553 60.403 2.150 RESID 54 (V): CB 32.722 32.722 32.864 -0.142 RESID 54 (V): H 8.045 8.045 8.074 -0.029 RESID 55 (T): N 118.590 118.590 118.268 0.322 RESID 55 (T): HA 4.235 4.235 4.637 -0.402 RESID 55 (T): CA 61.732 61.732 61.536 0.196 RESID 55 (T): CB 69.869 69.869 70.068 -0.199 RESID 55 (T): H 8.209 8.209 8.207 0.002 N HA C CA CB H RESID 3 (Y): 2.920 -0.233 -1.212 -1.961 -0.170 -0.113 RESID 4 (K): 2.337 -0.590 0.765 0.927 -0.889 -0.093 RESID 5 (L): 1.854 -0.615 0.906 0.610 -0.439 -0.361 RESID 6 (I): -3.287 -0.488 1.087 0.948 -1.736 -0.419 RESID 7 (L): -0.800 -0.653 1.347 0.611 -0.403 -0.231 RESID 8 (N): -2.714 -0.463 -0.629 -0.239 -3.250 -0.268 RESID 9 (L): 0.873 -0.604 -1.364 0.705 -0.031 -0.382 RESID 10 (K): -1.121 -0.197 0.275 -0.270 0.769 -0.591 RESID 11 (Q): 0.661 -0.102 0.768 0.497 1.272 -0.338 RESID 12 (A): 1.074 0.377 1.056 0.933 0.068 -0.311 RESID 13 (K): -3.309 -0.654 -0.531 1.443 1.386 0.670 RESID 14 (E): -2.406 -0.346 1.791 0.234 -0.385 -0.656 RESID 15 (E): -0.650 0.124 -0.366 -0.507 0.537 0.957 RESID 16 (A): 0.317 -0.261 -0.157 0.061 0.230 0.835 RESID 17 (I): -2.363 -0.575 -1.093 0.786 -0.235 0.470 RESID 18 (K): -0.102 -0.206 -0.847 -0.335 -0.345 -0.984 RESID 19 (E): -0.043 -0.136 -1.187 -0.145 -1.016 0.590 RESID 20 (L): -0.034 -0.255 0.385 -0.083 -1.532 -0.535 RESID 21 (V): 5.840 0.114 0.425 0.620 0.417 0.885 RESID 22 (D): 2.883 -0.580 4.034 1.536 -2.045 0.368 RESID 23 (A): -3.341 -0.361 1.621 1.261 -2.622 -0.208 RESID 24 (G): -0.856 ----- 0.701 -0.187 ----- -0.491 RESID 25 (T): 0.070 -0.708 0.161 3.219 -1.712 -0.344 RESID 26 (A): 4.720 -0.821 0.461 2.202 -0.812 -0.142 RESID 27 (E): -5.101 -1.022 1.983 -1.361 0.633 -0.836 RESID 28 (K): 0.187 0.042 -1.604 0.048 0.071 0.009 RESID 29 (Y): -2.435 0.246 -0.508 -1.740 1.166 -0.805 RESID 30 (F): 2.146 -0.223 1.414 -0.328 4.444 0.516 RESID 31 (K): -1.723 -0.430 -1.296 -0.363 -0.932 0.580 RESID 32 (L): -2.572 -0.312 -1.980 -0.460 -1.119 -0.288 RESID 33 (I): 3.493 -0.202 -0.491 -2.545 -1.508 -0.917 RESID 34 (A): -2.391 -0.240 0.643 0.202 -0.091 -0.242 RESID 35 (N): -3.796 -0.140 0.212 -1.339 -0.317 -0.379 RESID 36 (A): 1.956 -0.284 0.524 0.525 0.069 -0.264 RESID 37 (K): -3.337 -0.086 0.387 -0.613 2.417 0.123 RESID 38 (T): -5.597 0.064 -1.839 -1.760 2.975 -0.303 RESID 39 (V): -0.332 -1.073 -0.733 2.206 0.001 0.122 RESID 40 (E): -2.716 -0.349 0.277 -0.027 -0.505 -0.318 RESID 41 (G): 2.064 ----- 0.696 -0.304 ----- 0.301 RESID 42 (V): 0.327 -0.141 -0.304 1.131 -1.845 -0.022 RESID 43 (W): 0.658 -0.105 0.262 -2.376 -0.509 -1.592 RESID 44 (T): -0.598 -0.642 0.665 1.343 0.318 0.590 RESID 45 (L): 1.378 -0.055 -0.165 -1.148 0.405 0.078 RESID 46 (K): 0.469 -0.414 -0.341 1.129 -1.081 0.371 RESID 47 (D): -0.850 -0.648 0.339 -0.659 -0.379 -0.277 RESID 48 (E): 2.937 -0.322 0.665 -0.090 0.098 0.213 RESID 49 (I): 3.701 -0.588 0.955 0.777 0.980 1.386 RESID 50 (K): -0.019 -0.501 0.055 1.136 -1.140 -0.098 RESID 51 (T): -3.937 -0.230 0.279 -1.218 -0.798 -0.115 RESID 52 (F): 1.728 0.432 0.978 -2.683 0.106 -1.216 RESID 53 (T): 3.278 0.371 6.659 -6.437 1.314 -0.408 RESID 54 (V): 0.801 -0.288 4.107 2.150 -0.142 -0.029 RESID 55 (T): 0.322 -0.402 ----- 0.196 -0.199 0.002 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 54 Average Difference: -0.124 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 52 Average Difference: 0.301 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 53 Average Difference: -0.377 +/- 1.479 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 54 Average Difference: 0.054 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 52 Average Difference: 0.151 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 54 Average Difference: 0.105 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 117.089 11.551 RESID 2 (T): HA 4.125 4.125 4.067 0.058 RESID 2 (T): C 173.743 173.743 172.812 0.931 RESID 2 (T): CA 61.651 61.651 62.928 -1.277 RESID 2 (T): CB 69.626 69.626 68.146 1.480 RESID 2 (T): H 7.994 7.994 8.416 -0.422 RESID 3 (Y): N 124.112 124.112 121.726 2.386 RESID 3 (Y): HA 4.182 4.182 4.559 -0.377 RESID 3 (Y): C 175.675 175.675 174.036 1.639 RESID 3 (Y): CA 58.300 58.300 57.492 0.807 RESID 3 (Y): CB 38.518 38.518 39.676 -1.158 RESID 3 (Y): H 8.325 8.325 7.865 0.460 RESID 4 (K): N 122.769 122.769 125.576 -2.807 RESID 4 (K): HA 3.883 3.883 4.695 -0.812 RESID 4 (K): C 175.923 175.923 175.653 0.270 RESID 4 (K): CA 56.423 56.423 55.414 1.008 RESID 4 (K): CB 32.767 32.767 33.972 -1.205 RESID 4 (K): H 8.027 8.027 8.121 -0.094 RESID 5 (L): N 122.314 122.314 122.118 0.196 RESID 5 (L): HA 4.060 4.060 4.564 -0.504 RESID 5 (L): C 177.167 177.167 176.751 0.416 RESID 5 (L): CA 55.289 55.289 54.916 0.373 RESID 5 (L): CB 42.015 42.015 42.475 -0.460 RESID 5 (L): H 7.919 7.919 8.424 -0.505 RESID 6 (I): N 122.789 122.789 126.183 -3.394 RESID 6 (I): HA 3.865 3.865 4.247 -0.382 RESID 6 (I): C 176.231 176.231 175.351 0.880 RESID 6 (I): CA 61.390 61.390 60.685 0.705 RESID 6 (I): CB 37.859 37.859 38.766 -0.907 RESID 6 (I): H 7.998 7.998 8.481 -0.483 RESID 7 (L): N 125.831 125.831 127.847 -2.016 RESID 7 (L): HA 4.180 4.180 4.744 -0.564 RESID 7 (L): C 177.079 177.079 175.662 1.417 RESID 7 (L): CA 55.056 55.056 54.347 0.709 RESID 7 (L): CB 42.718 42.718 41.698 1.020 RESID 7 (L): H 8.099 8.099 8.497 -0.398 RESID 8 (N): N 118.052 118.052 121.062 -3.010 RESID 8 (N): HA 4.474 4.474 4.913 -0.439 RESID 8 (N): C 175.250 175.250 175.146 0.104 RESID 8 (N): CA 52.483 52.483 52.363 0.120 RESID 8 (N): CB 38.877 38.877 42.279 -3.402 RESID 8 (N): H 8.058 8.058 7.859 0.199 RESID 9 (L): N 121.908 121.908 118.215 3.693 RESID 9 (L): HA 3.652 3.652 4.648 -0.996 RESID 9 (L): C 177.065 177.065 177.862 -0.797 RESID 9 (L): CA 58.524 58.524 57.108 1.416 RESID 9 (L): CB 41.950 41.950 42.178 -0.228 RESID 9 (L): H 8.251 8.251 8.475 -0.224 RESID 10 (K): N 118.870 118.870 120.928 -2.058 RESID 10 (K): HA 3.660 3.660 3.980 -0.320 RESID 10 (K): C 178.689 178.689 178.510 0.179 RESID 10 (K): CA 59.800 59.800 59.260 0.540 RESID 10 (K): CB 32.269 32.269 30.867 1.402 RESID 10 (K): H 7.940 7.940 8.729 -0.789 RESID 11 (Q): N 117.959 117.959 116.610 1.349 RESID 11 (Q): HA 3.897 3.897 4.093 -0.196 RESID 11 (Q): C 179.084 179.084 178.121 0.963 RESID 11 (Q): CA 59.185 59.185 58.724 0.461 RESID 11 (Q): CB 29.471 29.471 28.026 1.445 RESID 11 (Q): H 7.549 7.549 8.679 -1.130 RESID 12 (A): N 122.975 122.975 122.266 0.709 RESID 12 (A): HA 3.903 3.903 3.489 0.414 RESID 12 (A): C 179.596 179.596 178.793 0.803 RESID 12 (A): CA 55.423 55.423 54.096 1.327 RESID 12 (A): CB 18.216 18.216 18.182 0.034 RESID 12 (A): H 8.363 8.363 8.457 -0.094 RESID 13 (K): N 116.930 116.930 119.525 -2.595 RESID 13 (K): HA 3.337 3.337 4.003 -0.666 RESID 13 (K): C 177.621 177.621 178.506 -0.885 RESID 13 (K): CA 60.687 60.687 59.317 1.370 RESID 13 (K): CB 32.883 32.883 31.840 1.043 RESID 13 (K): H 8.097 8.097 8.038 0.059 RESID 14 (E): N 116.977 116.977 118.701 -1.724 RESID 14 (E): HA 3.714 3.714 4.107 -0.393 RESID 14 (E): C 180.065 180.065 178.766 1.299 RESID 14 (E): CA 59.584 59.584 58.998 0.586 RESID 14 (E): CB 29.189 29.189 28.979 0.210 RESID 14 (E): H 7.582 7.582 8.236 -0.654 RESID 15 (E): N 119.464 119.464 120.012 -0.548 RESID 15 (E): HA 3.909 3.909 3.812 0.097 RESID 15 (E): C 178.367 178.367 178.693 -0.326 RESID 15 (E): CA 58.599 58.599 59.094 -0.495 RESID 15 (E): CB 29.035 29.035 28.518 0.517 RESID 15 (E): H 8.313 8.313 7.384 0.929 RESID 16 (A): N 122.073 122.073 121.680 0.393 RESID 16 (A): HA 3.778 3.778 4.059 -0.281 RESID 16 (A): C 179.245 179.245 179.532 -0.287 RESID 16 (A): CA 55.332 55.332 55.167 0.165 RESID 16 (A): CB 18.756 18.756 18.607 0.149 RESID 16 (A): H 8.427 8.427 7.562 0.865 RESID 17 (I): N 117.151 117.151 119.391 -2.240 RESID 17 (I): HA 3.099 3.099 3.597 -0.498 RESID 17 (I): C 177.196 177.196 178.253 -1.057 RESID 17 (I): CA 65.069 65.069 65.395 -0.327 RESID 17 (I): CB 36.634 36.634 37.786 -1.153 RESID 17 (I): H 8.177 8.177 7.671 0.506 RESID 18 (K): N 119.317 119.317 118.777 0.540 RESID 18 (K): HA 3.669 3.669 3.943 -0.274 RESID 18 (K): C 178.279 178.279 179.339 -1.060 RESID 18 (K): CA 59.975 59.975 59.526 0.449 RESID 18 (K): CB 32.015 32.015 32.053 -0.039 RESID 18 (K): H 7.525 7.525 8.331 -0.806 RESID 19 (E): N 119.267 119.267 119.237 0.030 RESID 19 (E): HA 3.925 3.925 4.050 -0.125 RESID 19 (E): C 178.104 178.104 179.220 -1.116 RESID 19 (E): CA 58.905 58.905 59.062 -0.157 RESID 19 (E): CB 28.531 28.531 29.459 -0.927 RESID 19 (E): H 8.226 8.226 7.623 0.603 RESID 20 (L): N 120.447 120.447 118.934 1.513 RESID 20 (L): HA 3.923 3.923 4.235 -0.312 RESID 20 (L): C 179.991 179.991 178.568 1.423 RESID 20 (L): CA 58.102 58.102 57.895 0.207 RESID 20 (L): CB 40.825 40.825 42.200 -1.375 RESID 20 (L): H 8.018 8.018 8.570 -0.552 RESID 21 (V): N 124.479 124.479 116.713 7.766 RESID 21 (V): HA 3.818 3.818 3.893 -0.075 RESID 21 (V): C 177.431 177.431 177.044 0.387 RESID 21 (V): CA 66.379 66.379 64.402 1.977 RESID 21 (V): CB 31.987 31.987 31.961 0.026 RESID 21 (V): H 9.048 9.048 7.340 1.708 RESID 22 (D): N 121.941 121.941 119.580 2.361 RESID 22 (D): HA 3.944 3.944 4.532 -0.588 RESID 22 (D): C 179.713 179.713 175.710 4.003 RESID 22 (D): CA 57.116 57.116 55.908 1.208 RESID 22 (D): CB 39.500 39.500 41.303 -1.803 RESID 22 (D): H 8.077 8.077 7.641 0.436 RESID 23 (A): N 116.831 116.831 120.141 -3.310 RESID 23 (A): HA 4.180 4.180 4.620 -0.440 RESID 23 (A): C 177.855 177.855 177.346 0.509 RESID 23 (A): CA 52.301 52.301 50.790 1.511 RESID 23 (A): CB 18.990 18.990 21.043 -2.053 RESID 23 (A): H 6.897 6.897 7.236 -0.339 RESID 24 (G): N 107.830 107.830 108.532 -0.702 RESID 24 (G): C 174.665 174.665 174.736 -0.071 RESID 24 (G): CA 45.811 45.811 46.235 -0.424 RESID 24 (G): H 8.002 8.002 8.599 -0.597 RESID 25 (T): N 117.914 117.914 113.534 4.380 RESID 25 (T): HA 3.818 3.818 3.677 0.141 RESID 25 (T): C 173.187 173.187 173.189 -0.002 RESID 25 (T): CA 64.001 64.001 63.788 0.213 RESID 25 (T): CB 69.674 69.674 69.428 0.246 RESID 25 (T): H 7.784 7.784 7.190 0.594 RESID 26 (A): N 128.480 128.480 123.981 4.499 RESID 26 (A): HA 3.997 3.997 4.482 -0.485 RESID 26 (A): C 177.884 177.884 176.914 0.970 RESID 26 (A): CA 53.109 53.109 51.630 1.479 RESID 26 (A): CB 18.868 18.868 20.442 -1.574 RESID 26 (A): H 8.749 8.749 8.539 0.210 RESID 27 (E): N 120.909 120.909 124.412 -3.503 RESID 27 (E): HA 2.239 2.239 3.410 -1.171 RESID 27 (E): C 178.631 178.631 176.838 1.793 RESID 27 (E): CA 57.838 57.838 59.045 -1.207 RESID 27 (E): CB 28.918 28.918 28.639 0.279 RESID 27 (E): H 8.150 8.150 8.881 -0.731 RESID 28 (K): N 117.447 117.447 117.557 -0.110 RESID 28 (K): HA 3.789 3.789 3.739 0.050 RESID 28 (K): C 177.211 177.211 178.872 -1.661 RESID 28 (K): CA 58.090 58.090 58.183 -0.093 RESID 28 (K): CB 30.996 30.996 30.974 0.022 RESID 28 (K): H 7.989 7.989 8.131 -0.142 RESID 29 (Y): N 116.462 116.462 118.416 -1.954 RESID 29 (Y): HA 4.387 4.387 4.155 0.232 RESID 29 (Y): C 177.313 177.313 177.883 -0.570 RESID 29 (Y): CA 59.358 59.358 60.881 -1.523 RESID 29 (Y): CB 38.456 38.456 37.426 1.030 RESID 29 (Y): H 7.273 7.273 7.490 -0.217 RESID 30 (F): N 119.334 119.334 117.141 2.193 RESID 30 (F): HA 4.080 4.080 4.291 -0.211 RESID 30 (F): C 178.762 178.762 177.338 1.424 RESID 30 (F): CA 58.572 58.572 58.951 -0.379 RESID 30 (F): CB 42.121 42.121 37.648 4.473 RESID 30 (F): H 7.991 7.991 7.496 0.495 RESID 31 (K): N 118.612 118.612 120.182 -1.570 RESID 31 (K): HA 3.904 3.904 4.351 -0.447 RESID 31 (K): C 177.694 177.694 179.004 -1.310 RESID 31 (K): CA 58.620 58.620 59.102 -0.482 RESID 31 (K): CB 31.552 31.552 32.427 -0.875 RESID 31 (K): H 7.916 7.916 7.332 0.584 RESID 32 (L): N 117.737 117.737 119.711 -1.974 RESID 32 (L): HA 3.765 3.765 4.104 -0.339 RESID 32 (L): C 177.021 177.021 178.472 -1.451 RESID 32 (L): CA 57.341 57.341 57.633 -0.292 RESID 32 (L): CB 41.417 41.417 42.572 -1.155 RESID 32 (L): H 7.316 7.316 7.540 -0.224 RESID 33 (I): N 119.064 119.064 114.210 4.854 RESID 33 (I): HA 3.652 3.652 4.047 -0.395 RESID 33 (I): C 177.489 177.489 177.878 -0.389 RESID 33 (I): CA 61.785 61.785 63.479 -1.694 RESID 33 (I): CB 35.702 35.702 37.636 -1.934 RESID 33 (I): H 7.620 7.620 8.094 -0.474 RESID 34 (A): N 119.319 119.319 122.068 -2.749 RESID 34 (A): HA 3.780 3.780 4.014 -0.234 RESID 34 (A): C 179.128 179.128 178.432 0.696 RESID 34 (A): CA 54.852 54.852 54.684 0.168 RESID 34 (A): CB 18.250 18.250 18.360 -0.110 RESID 34 (A): H 7.594 7.594 7.942 -0.348 RESID 35 (N): N 112.212 112.212 115.869 -3.657 RESID 35 (N): HA 4.493 4.493 4.640 -0.147 RESID 35 (N): C 175.265 175.265 175.446 -0.181 RESID 35 (N): CA 52.596 52.596 53.795 -1.199 RESID 35 (N): CB 38.907 38.907 39.249 -0.342 RESID 35 (N): H 7.264 7.264 7.780 -0.516 RESID 36 (A): N 124.435 124.435 122.867 1.568 RESID 36 (A): HA 4.009 4.009 4.297 -0.288 RESID 36 (A): C 177.826 177.826 177.076 0.750 RESID 36 (A): CA 53.137 53.137 52.704 0.433 RESID 36 (A): CB 19.517 19.517 19.415 0.102 RESID 36 (A): H 7.270 7.270 7.654 -0.384 RESID 37 (K): N 116.671 116.671 121.030 -4.359 RESID 37 (K): HA 4.173 4.173 4.203 -0.030 RESID 37 (K): C 176.772 176.772 176.483 0.289 RESID 37 (K): CA 56.537 56.537 57.333 -0.796 RESID 37 (K): CB 34.899 34.899 32.683 2.216 RESID 37 (K): H 8.682 8.682 8.552 0.130 RESID 38 (T): N 106.220 106.220 110.181 -3.961 RESID 38 (T): HA 4.541 4.541 4.600 -0.059 RESID 38 (T): C 173.816 173.816 175.446 -1.630 RESID 38 (T): CA 58.209 58.209 59.982 -1.773 RESID 38 (T): CB 72.726 72.726 70.866 1.860 RESID 38 (T): H 7.232 7.232 7.402 -0.170 RESID 39 (V): N 122.896 122.896 121.428 1.468 RESID 39 (V): HA 2.878 2.878 3.902 -1.024 RESID 39 (V): C 176.655 176.655 177.730 -1.075 RESID 39 (V): CA 67.118 67.118 65.963 1.155 RESID 39 (V): CB 31.260 31.260 31.651 -0.391 RESID 39 (V): H 8.835 8.835 8.778 0.057 RESID 40 (E): N 117.945 117.945 120.557 -2.612 RESID 40 (E): HA 3.782 3.782 4.123 -0.341 RESID 40 (E): C 179.362 179.362 179.100 0.262 RESID 40 (E): CA 59.924 59.924 60.416 -0.492 RESID 40 (E): CB 28.256 28.256 28.596 -0.340 RESID 40 (E): H 8.735 8.735 9.085 -0.350 RESID 41 (G): N 108.576 108.576 106.508 2.068 RESID 41 (G): C 176.275 176.275 175.566 0.709 RESID 41 (G): CA 46.305 46.305 46.658 -0.353 RESID 41 (G): H 8.019 8.019 7.712 0.307 RESID 42 (V): N 122.823 122.823 122.724 0.099 RESID 42 (V): HA 3.743 3.743 3.837 -0.094 RESID 42 (V): C 177.211 177.211 177.465 -0.254 RESID 42 (V): CA 67.317 67.317 66.288 1.029 RESID 42 (V): CB 30.233 30.233 32.029 -1.796 RESID 42 (V): H 7.705 7.705 7.627 0.078 RESID 43 (W): N 119.439 119.439 119.322 0.117 RESID 43 (W): HA 4.312 4.312 4.430 -0.118 RESID 43 (W): C 178.879 178.879 178.282 0.597 RESID 43 (W): CA 59.233 59.233 61.933 -2.700 RESID 43 (W): CB 28.803 28.803 29.066 -0.263 RESID 43 (W): H 7.497 7.497 9.121 -1.624 RESID 44 (T): N 115.130 115.130 114.238 0.892 RESID 44 (T): HA 3.877 3.877 4.086 -0.209 RESID 44 (T): C 177.299 177.299 176.449 0.850 RESID 44 (T): CA 66.178 66.178 65.750 0.428 RESID 44 (T): CB 68.938 68.938 68.090 0.848 RESID 44 (T): H 8.278 8.278 7.815 0.463 RESID 45 (L): N 123.159 123.159 123.203 -0.044 RESID 45 (L): HA 3.939 3.939 4.044 -0.105 RESID 45 (L): C 178.235 178.235 178.414 -0.179 RESID 45 (L): CA 57.647 57.647 58.639 -0.992 RESID 45 (L): CB 42.308 42.308 41.965 0.343 RESID 45 (L): H 7.835 7.835 7.748 0.087 RESID 46 (K): N 119.348 119.348 118.033 1.315 RESID 46 (K): HA 3.520 3.520 3.863 -0.343 RESID 46 (K): C 177.518 177.518 178.180 -0.662 RESID 46 (K): CA 60.558 60.558 59.566 0.992 RESID 46 (K): CB 30.225 30.225 31.354 -1.129 RESID 46 (K): H 8.521 8.521 8.345 0.176 RESID 47 (D): N 117.390 117.390 120.157 -2.767 RESID 47 (D): HA 3.736 3.736 4.382 -0.646 RESID 47 (D): C 178.689 178.689 178.071 0.618 RESID 47 (D): CA 57.139 57.139 57.610 -0.471 RESID 47 (D): CB 39.796 39.796 40.712 -0.916 RESID 47 (D): H 7.450 7.450 7.815 -0.365 RESID 48 (E): N 121.902 121.902 118.795 3.107 RESID 48 (E): HA 3.760 3.760 4.035 -0.275 RESID 48 (E): C 179.201 179.201 178.705 0.496 RESID 48 (E): CA 59.072 59.072 59.176 -0.104 RESID 48 (E): CB 29.661 29.661 29.211 0.450 RESID 48 (E): H 7.732 7.732 7.532 0.200 RESID 49 (I): N 120.605 120.605 117.580 3.025 RESID 49 (I): HA 3.580 3.580 3.906 -0.326 RESID 49 (I): C 178.704 178.704 177.650 1.054 RESID 49 (I): CA 64.001 64.001 63.025 0.976 RESID 49 (I): CB 37.963 37.963 37.096 0.867 RESID 49 (I): H 8.551 8.551 7.104 1.446 RESID 50 (K): N 119.061 119.061 118.909 0.152 RESID 50 (K): HA 3.709 3.709 4.151 -0.442 RESID 50 (K): C 177.753 177.753 177.850 -0.097 RESID 50 (K): CA 59.664 59.664 58.472 1.192 RESID 50 (K): CB 32.153 32.153 32.962 -0.810 RESID 50 (K): H 7.567 7.567 7.927 -0.360 RESID 51 (T): N 109.727 109.727 112.743 -3.016 RESID 51 (T): HA 4.148 4.148 4.301 -0.153 RESID 51 (T): C 175.440 175.440 174.972 0.468 RESID 51 (T): CA 63.347 63.347 64.368 -1.021 RESID 51 (T): CB 69.707 69.707 70.058 -0.352 RESID 51 (T): H 7.426 7.426 7.593 -0.167 RESID 52 (F): N 120.966 120.966 119.070 1.896 RESID 52 (F): HA 4.508 4.508 4.122 0.386 RESID 52 (F): C 176.816 176.816 175.681 1.135 RESID 52 (F): CA 56.960 56.960 59.310 -2.350 RESID 52 (F): CB 37.524 37.524 37.626 -0.102 RESID 52 (F): H 7.446 7.446 8.528 -1.082 RESID 53 (T): N 114.357 114.357 113.114 1.243 RESID 53 (T): HA 4.223 4.223 4.170 0.053 RESID 53 (T): C 180.987 180.987 174.725 6.262 RESID 53 (T): CA 58.214 58.214 64.290 -6.076 RESID 53 (T): CB 70.157 70.157 69.466 0.691 RESID 53 (T): H 7.953 7.953 8.437 -0.484 RESID 54 (V): N 122.097 122.097 117.576 4.521 RESID 54 (V): HA 4.102 4.102 4.306 -0.204 RESID 54 (V): C 179.509 179.509 175.454 4.055 RESID 54 (V): CA 62.553 62.553 62.325 0.228 RESID 54 (V): CB 32.722 32.722 32.816 -0.094 RESID 54 (V): H 8.045 8.045 8.289 -0.244 RESID 55 (T): N 118.590 118.590 115.588 3.002 RESID 55 (T): HA 4.235 4.235 4.802 -0.567 RESID 55 (T): CA 61.732 61.732 60.981 0.751 RESID 55 (T): CB 69.869 69.869 70.852 -0.983 RESID 55 (T): H 8.209 8.209 7.765 0.444 N HA C CA CB H RESID 3 (Y): 2.386 -0.377 1.639 0.807 -1.158 0.460 RESID 4 (K): -2.807 -0.812 0.270 1.008 -1.205 -0.094 RESID 5 (L): 0.196 -0.504 0.416 0.373 -0.460 -0.505 RESID 6 (I): -3.394 -0.382 0.880 0.705 -0.907 -0.483 RESID 7 (L): -2.016 -0.564 1.417 0.709 1.020 -0.398 RESID 8 (N): -3.010 -0.439 0.104 0.120 -3.402 0.199 RESID 9 (L): 3.693 -0.996 -0.797 1.416 -0.228 -0.224 RESID 10 (K): -2.058 -0.320 0.179 0.540 1.402 -0.789 RESID 11 (Q): 1.349 -0.196 0.963 0.461 1.445 -1.130 RESID 12 (A): 0.709 0.414 0.803 1.327 0.034 -0.094 RESID 13 (K): -2.595 -0.666 -0.885 1.370 1.043 0.059 RESID 14 (E): -1.724 -0.393 1.299 0.586 0.210 -0.654 RESID 15 (E): -0.548 0.097 -0.326 -0.495 0.517 0.929 RESID 16 (A): 0.393 -0.281 -0.287 0.165 0.149 0.865 RESID 17 (I): -2.240 -0.498 -1.057 -0.327 -1.153 0.506 RESID 18 (K): 0.540 -0.274 -1.060 0.449 -0.039 -0.806 RESID 19 (E): 0.030 -0.125 -1.116 -0.157 -0.927 0.603 RESID 20 (L): 1.513 -0.312 1.423 0.207 -1.375 -0.552 RESID 21 (V): 7.766 -0.075 0.387 1.977 0.026 1.708 RESID 22 (D): 2.361 -0.588 4.003 1.208 -1.803 0.436 RESID 23 (A): -3.310 -0.440 0.509 1.511 -2.053 -0.339 RESID 24 (G): -0.702 ----- -0.071 -0.424 ----- -0.597 RESID 25 (T): 4.380 0.141 -0.002 0.213 0.246 0.594 RESID 26 (A): 4.499 -0.485 0.970 1.479 -1.574 0.210 RESID 27 (E): -3.503 -1.171 1.793 -1.207 0.279 -0.731 RESID 28 (K): -0.110 0.050 -1.661 -0.093 0.022 -0.142 RESID 29 (Y): -1.954 0.232 -0.570 -1.523 1.030 -0.217 RESID 30 (F): 2.193 -0.211 1.424 -0.379 4.473 0.495 RESID 31 (K): -1.570 -0.447 -1.310 -0.482 -0.875 0.584 RESID 32 (L): -1.974 -0.339 -1.451 -0.292 -1.155 -0.224 RESID 33 (I): 4.854 -0.395 -0.389 -1.694 -1.934 -0.474 RESID 34 (A): -2.749 -0.234 0.696 0.168 -0.110 -0.348 RESID 35 (N): -3.657 -0.147 -0.181 -1.199 -0.342 -0.516 RESID 36 (A): 1.568 -0.288 0.750 0.433 0.102 -0.384 RESID 37 (K): -4.359 -0.030 0.289 -0.796 2.216 0.130 RESID 38 (T): -3.961 -0.059 -1.630 -1.773 1.860 -0.170 RESID 39 (V): 1.468 -1.024 -1.075 1.155 -0.391 0.057 RESID 40 (E): -2.612 -0.341 0.262 -0.492 -0.340 -0.350 RESID 41 (G): 2.068 ----- 0.709 -0.353 ----- 0.307 RESID 42 (V): 0.099 -0.094 -0.254 1.029 -1.796 0.078 RESID 43 (W): 0.117 -0.118 0.597 -2.700 -0.263 -1.624 RESID 44 (T): 0.892 -0.209 0.850 0.428 0.848 0.463 RESID 45 (L): -0.044 -0.105 -0.179 -0.992 0.343 0.087 RESID 46 (K): 1.315 -0.343 -0.662 0.992 -1.129 0.176 RESID 47 (D): -2.767 -0.646 0.618 -0.471 -0.916 -0.365 RESID 48 (E): 3.107 -0.275 0.496 -0.104 0.450 0.200 RESID 49 (I): 3.025 -0.326 1.054 0.976 0.867 1.446 RESID 50 (K): 0.152 -0.442 -0.097 1.192 -0.810 -0.360 RESID 51 (T): -3.016 -0.153 0.468 -1.021 -0.352 -0.167 RESID 52 (F): 1.896 0.386 1.135 -2.350 -0.102 -1.082 RESID 53 (T): 1.243 0.053 6.262 -6.076 0.691 -0.484 RESID 54 (V): 4.521 -0.204 4.055 0.228 -0.094 -0.244 RESID 55 (T): 3.002 -0.567 ----- 0.751 -0.983 0.444 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 54 Average Difference: -0.300 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 52 Average Difference: 0.297 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.459 ppm Count: 53 Average Difference: -0.426 +/- 1.408 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 54 Average Difference: 0.050 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 52 Average Difference: 0.137 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 54 Average Difference: 0.073 +/- 0.608 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 122.149 6.491 RESID 2 (T): HA 4.125 4.125 4.635 -0.510 RESID 2 (T): C 173.743 173.743 173.368 0.375 RESID 2 (T): CA 61.651 61.651 62.097 -0.446 RESID 2 (T): CB 69.626 69.626 69.912 -0.286 RESID 2 (T): H 7.994 7.994 8.185 -0.191 RESID 3 (Y): N 124.112 124.112 125.205 -1.093 RESID 3 (Y): HA 4.182 4.182 4.646 -0.464 RESID 3 (Y): C 175.675 175.675 175.151 0.524 RESID 3 (Y): CA 58.300 58.300 57.458 0.842 RESID 3 (Y): CB 38.518 38.518 40.072 -1.554 RESID 3 (Y): H 8.325 8.325 8.438 -0.113 RESID 4 (K): N 122.769 122.769 124.177 -1.408 RESID 4 (K): HA 3.883 3.883 4.650 -0.767 RESID 4 (K): C 175.923 175.923 176.171 -0.248 RESID 4 (K): CA 56.423 56.423 55.379 1.044 RESID 4 (K): CB 32.767 32.767 33.840 -1.073 RESID 4 (K): H 8.027 8.027 8.585 -0.558 RESID 5 (L): N 122.314 122.314 123.352 -1.038 RESID 5 (L): HA 4.060 4.060 4.259 -0.199 RESID 5 (L): C 177.167 177.167 177.366 -0.199 RESID 5 (L): CA 55.289 55.289 55.314 -0.025 RESID 5 (L): CB 42.015 42.015 41.373 0.642 RESID 5 (L): H 7.919 7.919 8.810 -0.891 RESID 6 (I): N 122.789 122.789 127.395 -4.606 RESID 6 (I): HA 3.865 3.865 4.078 -0.213 RESID 6 (I): C 176.231 176.231 174.522 1.709 RESID 6 (I): CA 61.390 61.390 60.852 0.538 RESID 6 (I): CB 37.859 37.859 36.691 1.168 RESID 6 (I): H 7.998 7.998 8.534 -0.536 RESID 7 (L): N 125.831 125.831 125.591 0.240 RESID 7 (L): HA 4.180 4.180 4.853 -0.673 RESID 7 (L): C 177.079 177.079 175.751 1.328 RESID 7 (L): CA 55.056 55.056 54.135 0.921 RESID 7 (L): CB 42.718 42.718 43.704 -0.986 RESID 7 (L): H 8.099 8.099 8.053 0.046 RESID 8 (N): N 118.052 118.052 118.820 -0.768 RESID 8 (N): HA 4.474 4.474 4.914 -0.440 RESID 8 (N): C 175.250 175.250 176.018 -0.768 RESID 8 (N): CA 52.483 52.483 53.006 -0.523 RESID 8 (N): CB 38.877 38.877 41.627 -2.750 RESID 8 (N): H 8.058 8.058 8.251 -0.193 RESID 9 (L): N 121.908 121.908 120.055 1.853 RESID 9 (L): HA 3.652 3.652 4.517 -0.865 RESID 9 (L): C 177.065 177.065 177.738 -0.673 RESID 9 (L): CA 58.524 58.524 57.052 1.472 RESID 9 (L): CB 41.950 41.950 41.964 -0.014 RESID 9 (L): H 8.251 8.251 8.504 -0.253 RESID 10 (K): N 118.870 118.870 119.574 -0.704 RESID 10 (K): HA 3.660 3.660 3.874 -0.214 RESID 10 (K): C 178.689 178.689 178.712 -0.023 RESID 10 (K): CA 59.800 59.800 59.278 0.522 RESID 10 (K): CB 32.269 32.269 30.958 1.311 RESID 10 (K): H 7.940 7.940 8.787 -0.847 RESID 11 (Q): N 117.959 117.959 117.624 0.335 RESID 11 (Q): HA 3.897 3.897 4.026 -0.129 RESID 11 (Q): C 179.084 179.084 178.105 0.979 RESID 11 (Q): CA 59.185 59.185 58.567 0.618 RESID 11 (Q): CB 29.471 29.471 28.039 1.432 RESID 11 (Q): H 7.549 7.549 8.275 -0.726 RESID 12 (A): N 122.975 122.975 122.036 0.939 RESID 12 (A): HA 3.903 3.903 3.510 0.393 RESID 12 (A): C 179.596 179.596 178.488 1.108 RESID 12 (A): CA 55.423 55.423 54.483 0.940 RESID 12 (A): CB 18.216 18.216 18.232 -0.016 RESID 12 (A): H 8.363 8.363 8.803 -0.440 RESID 13 (K): N 116.930 116.930 119.934 -3.004 RESID 13 (K): HA 3.337 3.337 4.021 -0.684 RESID 13 (K): C 177.621 177.621 178.451 -0.830 RESID 13 (K): CA 60.687 60.687 59.242 1.445 RESID 13 (K): CB 32.883 32.883 31.674 1.209 RESID 13 (K): H 8.097 8.097 7.424 0.673 RESID 14 (E): N 116.977 116.977 119.349 -2.372 RESID 14 (E): HA 3.714 3.714 4.088 -0.374 RESID 14 (E): C 180.065 180.065 178.477 1.588 RESID 14 (E): CA 59.584 59.584 59.064 0.520 RESID 14 (E): CB 29.189 29.189 29.266 -0.077 RESID 14 (E): H 7.582 7.582 8.365 -0.783 RESID 15 (E): N 119.464 119.464 119.823 -0.359 RESID 15 (E): HA 3.909 3.909 3.771 0.138 RESID 15 (E): C 178.367 178.367 178.634 -0.267 RESID 15 (E): CA 58.599 58.599 59.154 -0.555 RESID 15 (E): CB 29.035 29.035 28.547 0.488 RESID 15 (E): H 8.313 8.313 7.400 0.913 RESID 16 (A): N 122.073 122.073 121.480 0.593 RESID 16 (A): HA 3.778 3.778 4.132 -0.354 RESID 16 (A): C 179.245 179.245 179.808 -0.563 RESID 16 (A): CA 55.332 55.332 54.941 0.391 RESID 16 (A): CB 18.756 18.756 18.450 0.306 RESID 16 (A): H 8.427 8.427 7.551 0.876 RESID 17 (I): N 117.151 117.151 119.658 -2.507 RESID 17 (I): HA 3.099 3.099 3.540 -0.441 RESID 17 (I): C 177.196 177.196 178.112 -0.916 RESID 17 (I): CA 65.069 65.069 65.463 -0.394 RESID 17 (I): CB 36.634 36.634 37.708 -1.074 RESID 17 (I): H 8.177 8.177 7.611 0.566 RESID 18 (K): N 119.317 119.317 119.350 -0.033 RESID 18 (K): HA 3.669 3.669 3.944 -0.275 RESID 18 (K): C 178.279 178.279 179.284 -1.005 RESID 18 (K): CA 59.975 59.975 59.475 0.500 RESID 18 (K): CB 32.015 32.015 31.920 0.095 RESID 18 (K): H 7.525 7.525 8.410 -0.885 RESID 19 (E): N 119.267 119.267 119.414 -0.147 RESID 19 (E): HA 3.925 3.925 4.067 -0.142 RESID 19 (E): C 178.104 178.104 179.271 -1.167 RESID 19 (E): CA 58.905 58.905 58.968 -0.063 RESID 19 (E): CB 28.531 28.531 29.642 -1.111 RESID 19 (E): H 8.226 8.226 7.653 0.573 RESID 20 (L): N 120.447 120.447 121.124 -0.677 RESID 20 (L): HA 3.923 3.923 4.134 -0.211 RESID 20 (L): C 179.991 179.991 178.794 1.197 RESID 20 (L): CA 58.102 58.102 58.244 -0.142 RESID 20 (L): CB 40.825 40.825 42.132 -1.306 RESID 20 (L): H 8.018 8.018 8.608 -0.590 RESID 21 (V): N 124.479 124.479 117.943 6.536 RESID 21 (V): HA 3.818 3.818 3.773 0.045 RESID 21 (V): C 177.431 177.431 177.880 -0.449 RESID 21 (V): CA 66.379 66.379 65.888 0.491 RESID 21 (V): CB 31.987 31.987 31.357 0.630 RESID 21 (V): H 9.048 9.048 8.120 0.928 RESID 22 (D): N 121.941 121.941 119.286 2.655 RESID 22 (D): HA 3.944 3.944 4.519 -0.575 RESID 22 (D): C 179.713 179.713 175.720 3.993 RESID 22 (D): CA 57.116 57.116 55.855 1.261 RESID 22 (D): CB 39.500 39.500 41.535 -2.035 RESID 22 (D): H 8.077 8.077 7.698 0.379 RESID 23 (A): N 116.831 116.831 119.104 -2.273 RESID 23 (A): HA 4.180 4.180 4.621 -0.441 RESID 23 (A): C 177.855 177.855 176.788 1.067 RESID 23 (A): CA 52.301 52.301 50.517 1.784 RESID 23 (A): CB 18.990 18.990 21.267 -2.277 RESID 23 (A): H 6.897 6.897 7.101 -0.204 RESID 24 (G): N 107.830 107.830 110.059 -2.229 RESID 24 (G): C 174.665 174.665 174.494 0.171 RESID 24 (G): CA 45.811 45.811 45.462 0.348 RESID 24 (G): H 8.002 8.002 8.891 -0.889 RESID 25 (T): N 117.914 117.914 115.626 2.288 RESID 25 (T): HA 3.818 3.818 4.751 -0.933 RESID 25 (T): C 173.187 173.187 173.657 -0.470 RESID 25 (T): CA 64.001 64.001 60.358 3.643 RESID 25 (T): CB 69.674 69.674 71.333 -1.659 RESID 25 (T): H 7.784 7.784 8.332 -0.548 RESID 26 (A): N 128.480 128.480 122.341 6.139 RESID 26 (A): HA 3.997 3.997 4.529 -0.532 RESID 26 (A): C 177.884 177.884 178.224 -0.340 RESID 26 (A): CA 53.109 53.109 50.941 2.168 RESID 26 (A): CB 18.868 18.868 20.093 -1.225 RESID 26 (A): H 8.749 8.749 8.855 -0.106 RESID 27 (E): N 120.909 120.909 122.048 -1.139 RESID 27 (E): HA 2.239 2.239 3.908 -1.669 RESID 27 (E): C 178.631 178.631 177.277 1.354 RESID 27 (E): CA 57.838 57.838 59.230 -1.393 RESID 27 (E): CB 28.918 28.918 29.057 -0.139 RESID 27 (E): H 8.150 8.150 8.741 -0.591 RESID 28 (K): N 117.447 117.447 118.062 -0.615 RESID 28 (K): HA 3.789 3.789 3.745 0.044 RESID 28 (K): C 177.211 177.211 178.609 -1.398 RESID 28 (K): CA 58.090 58.090 58.180 -0.090 RESID 28 (K): CB 30.996 30.996 30.875 0.121 RESID 28 (K): H 7.989 7.989 8.310 -0.321 RESID 29 (Y): N 116.462 116.462 118.381 -1.919 RESID 29 (Y): HA 4.387 4.387 4.114 0.273 RESID 29 (Y): C 177.313 177.313 178.017 -0.704 RESID 29 (Y): CA 59.358 59.358 60.324 -0.966 RESID 29 (Y): CB 38.456 38.456 37.242 1.214 RESID 29 (Y): H 7.273 7.273 7.035 0.238 RESID 30 (F): N 119.334 119.334 117.361 1.973 RESID 30 (F): HA 4.080 4.080 4.313 -0.233 RESID 30 (F): C 178.762 178.762 177.337 1.425 RESID 30 (F): CA 58.572 58.572 59.201 -0.629 RESID 30 (F): CB 42.121 42.121 37.675 4.446 RESID 30 (F): H 7.991 7.991 7.729 0.262 RESID 31 (K): N 118.612 118.612 120.313 -1.701 RESID 31 (K): HA 3.904 3.904 4.347 -0.443 RESID 31 (K): C 177.694 177.694 178.798 -1.104 RESID 31 (K): CA 58.620 58.620 58.837 -0.217 RESID 31 (K): CB 31.552 31.552 32.452 -0.899 RESID 31 (K): H 7.916 7.916 6.993 0.923 RESID 32 (L): N 117.737 117.737 119.623 -1.886 RESID 32 (L): HA 3.765 3.765 4.339 -0.574 RESID 32 (L): C 177.021 177.021 178.542 -1.521 RESID 32 (L): CA 57.341 57.341 57.248 0.093 RESID 32 (L): CB 41.417 41.417 42.822 -1.405 RESID 32 (L): H 7.316 7.316 8.007 -0.691 RESID 33 (I): N 119.064 119.064 113.370 5.694 RESID 33 (I): HA 3.652 3.652 4.104 -0.452 RESID 33 (I): C 177.489 177.489 177.824 -0.335 RESID 33 (I): CA 61.785 61.785 63.241 -1.456 RESID 33 (I): CB 35.702 35.702 37.745 -2.042 RESID 33 (I): H 7.620 7.620 8.303 -0.683 RESID 34 (A): N 119.319 119.319 122.690 -3.371 RESID 34 (A): HA 3.780 3.780 3.984 -0.204 RESID 34 (A): C 179.128 179.128 178.452 0.676 RESID 34 (A): CA 54.852 54.852 55.209 -0.357 RESID 34 (A): CB 18.250 18.250 18.308 -0.058 RESID 34 (A): H 7.594 7.594 7.942 -0.348 RESID 35 (N): N 112.212 112.212 113.587 -1.375 RESID 35 (N): HA 4.493 4.493 4.628 -0.135 RESID 35 (N): C 175.265 175.265 175.386 -0.121 RESID 35 (N): CA 52.596 52.596 53.274 -0.678 RESID 35 (N): CB 38.907 38.907 38.896 0.011 RESID 35 (N): H 7.264 7.264 7.976 -0.712 RESID 36 (A): N 124.435 124.435 125.689 -1.254 RESID 36 (A): HA 4.009 4.009 4.209 -0.200 RESID 36 (A): C 177.826 177.826 177.727 0.099 RESID 36 (A): CA 53.137 53.137 52.673 0.464 RESID 36 (A): CB 19.517 19.517 19.572 -0.055 RESID 36 (A): H 7.270 7.270 7.749 -0.479 RESID 37 (K): N 116.671 116.671 122.632 -5.961 RESID 37 (K): HA 4.173 4.173 4.124 0.049 RESID 37 (K): C 176.772 176.772 176.534 0.238 RESID 37 (K): CA 56.537 56.537 57.711 -1.174 RESID 37 (K): CB 34.899 34.899 32.184 2.715 RESID 37 (K): H 8.682 8.682 8.473 0.209 RESID 38 (T): N 106.220 106.220 111.581 -5.361 RESID 38 (T): HA 4.541 4.541 4.525 0.016 RESID 38 (T): C 173.816 173.816 175.579 -1.763 RESID 38 (T): CA 58.209 58.209 60.381 -2.172 RESID 38 (T): CB 72.726 72.726 71.142 1.584 RESID 38 (T): H 7.232 7.232 7.519 -0.287 RESID 39 (V): N 122.896 122.896 120.502 2.394 RESID 39 (V): HA 2.878 2.878 3.998 -1.120 RESID 39 (V): C 176.655 176.655 177.610 -0.955 RESID 39 (V): CA 67.118 67.118 65.815 1.303 RESID 39 (V): CB 31.260 31.260 31.625 -0.365 RESID 39 (V): H 8.835 8.835 8.769 0.066 RESID 40 (E): N 117.945 117.945 120.950 -3.005 RESID 40 (E): HA 3.782 3.782 4.172 -0.390 RESID 40 (E): C 179.362 179.362 178.965 0.397 RESID 40 (E): CA 59.924 59.924 60.249 -0.325 RESID 40 (E): CB 28.256 28.256 28.631 -0.375 RESID 40 (E): H 8.735 8.735 9.071 -0.336 RESID 41 (G): N 108.576 108.576 106.707 1.869 RESID 41 (G): C 176.275 176.275 175.677 0.598 RESID 41 (G): CA 46.305 46.305 46.708 -0.403 RESID 41 (G): H 8.019 8.019 7.555 0.464 RESID 42 (V): N 122.823 122.823 122.577 0.246 RESID 42 (V): HA 3.743 3.743 3.893 -0.150 RESID 42 (V): C 177.211 177.211 177.840 -0.629 RESID 42 (V): CA 67.317 67.317 66.516 0.801 RESID 42 (V): CB 30.233 30.233 31.701 -1.468 RESID 42 (V): H 7.705 7.705 7.614 0.091 RESID 43 (W): N 119.439 119.439 118.371 1.068 RESID 43 (W): HA 4.312 4.312 4.407 -0.095 RESID 43 (W): C 178.879 178.879 178.862 0.017 RESID 43 (W): CA 59.233 59.233 61.485 -2.252 RESID 43 (W): CB 28.803 28.803 29.032 -0.229 RESID 43 (W): H 7.497 7.497 9.011 -1.514 RESID 44 (T): N 115.130 115.130 114.493 0.637 RESID 44 (T): HA 3.877 3.877 4.012 -0.135 RESID 44 (T): C 177.299 177.299 176.532 0.767 RESID 44 (T): CA 66.178 66.178 65.788 0.390 RESID 44 (T): CB 68.938 68.938 68.407 0.531 RESID 44 (T): H 8.278 8.278 7.674 0.604 RESID 45 (L): N 123.159 123.159 122.994 0.165 RESID 45 (L): HA 3.939 3.939 3.970 -0.031 RESID 45 (L): C 178.235 178.235 178.663 -0.428 RESID 45 (L): CA 57.647 57.647 58.558 -0.911 RESID 45 (L): CB 42.308 42.308 41.845 0.463 RESID 45 (L): H 7.835 7.835 7.834 0.001 RESID 46 (K): N 119.348 119.348 119.247 0.101 RESID 46 (K): HA 3.520 3.520 3.876 -0.356 RESID 46 (K): C 177.518 177.518 178.496 -0.978 RESID 46 (K): CA 60.558 60.558 60.094 0.464 RESID 46 (K): CB 30.225 30.225 31.872 -1.647 RESID 46 (K): H 8.521 8.521 8.042 0.479 RESID 47 (D): N 117.390 117.390 118.671 -1.281 RESID 47 (D): HA 3.736 3.736 4.389 -0.653 RESID 47 (D): C 178.689 178.689 178.583 0.106 RESID 47 (D): CA 57.139 57.139 58.178 -1.039 RESID 47 (D): CB 39.796 39.796 40.656 -0.860 RESID 47 (D): H 7.450 7.450 7.786 -0.336 RESID 48 (E): N 121.902 121.902 118.712 3.190 RESID 48 (E): HA 3.760 3.760 4.092 -0.332 RESID 48 (E): C 179.201 179.201 178.770 0.431 RESID 48 (E): CA 59.072 59.072 59.407 -0.335 RESID 48 (E): CB 29.661 29.661 29.586 0.075 RESID 48 (E): H 7.732 7.732 7.572 0.160 RESID 49 (I): N 120.605 120.605 117.566 3.039 RESID 49 (I): HA 3.580 3.580 4.161 -0.581 RESID 49 (I): C 178.704 178.704 177.563 1.141 RESID 49 (I): CA 64.001 64.001 63.395 0.606 RESID 49 (I): CB 37.963 37.963 36.902 1.061 RESID 49 (I): H 8.551 8.551 7.340 1.211 RESID 50 (K): N 119.061 119.061 117.845 1.216 RESID 50 (K): HA 3.709 3.709 4.156 -0.447 RESID 50 (K): C 177.753 177.753 177.682 0.071 RESID 50 (K): CA 59.664 59.664 58.133 1.531 RESID 50 (K): CB 32.153 32.153 33.551 -1.398 RESID 50 (K): H 7.567 7.567 7.490 0.077 RESID 51 (T): N 109.727 109.727 114.616 -4.889 RESID 51 (T): HA 4.148 4.148 4.260 -0.112 RESID 51 (T): C 175.440 175.440 175.906 -0.466 RESID 51 (T): CA 63.347 63.347 65.021 -1.674 RESID 51 (T): CB 69.707 69.707 69.814 -0.107 RESID 51 (T): H 7.426 7.426 7.765 -0.339 RESID 52 (F): N 120.966 120.966 121.659 -0.693 RESID 52 (F): HA 4.508 4.508 4.644 -0.136 RESID 52 (F): C 176.816 176.816 174.848 1.968 RESID 52 (F): CA 56.960 56.960 58.252 -1.292 RESID 52 (F): CB 37.524 37.524 39.118 -1.595 RESID 52 (F): H 7.446 7.446 8.355 -0.909 RESID 53 (T): N 114.357 114.357 115.635 -1.278 RESID 53 (T): HA 4.223 4.223 3.936 0.287 RESID 53 (T): C 180.987 180.987 173.944 7.043 RESID 53 (T): CA 58.214 58.214 62.751 -4.537 RESID 53 (T): CB 70.157 70.157 70.033 0.124 RESID 53 (T): H 7.953 7.953 7.594 0.359 RESID 54 (V): N 122.097 122.097 119.367 2.730 RESID 54 (V): HA 4.102 4.102 4.465 -0.363 RESID 54 (V): C 179.509 179.509 175.110 4.399 RESID 54 (V): CA 62.553 62.553 60.616 1.937 RESID 54 (V): CB 32.722 32.722 33.411 -0.689 RESID 54 (V): H 8.045 8.045 8.068 -0.023 RESID 55 (T): N 118.590 118.590 118.877 -0.287 RESID 55 (T): HA 4.235 4.235 4.494 -0.259 RESID 55 (T): CA 61.732 61.732 62.389 -0.657 RESID 55 (T): CB 69.869 69.869 69.418 0.451 RESID 55 (T): H 8.209 8.209 8.257 -0.048 N HA C CA CB H RESID 3 (Y): -1.093 -0.464 0.524 0.842 -1.554 -0.113 RESID 4 (K): -1.408 -0.767 -0.248 1.044 -1.073 -0.558 RESID 5 (L): -1.038 -0.199 -0.199 -0.025 0.642 -0.891 RESID 6 (I): -4.606 -0.213 1.709 0.538 1.168 -0.536 RESID 7 (L): 0.240 -0.673 1.328 0.921 -0.986 0.046 RESID 8 (N): -0.768 -0.440 -0.768 -0.523 -2.750 -0.193 RESID 9 (L): 1.853 -0.865 -0.673 1.472 -0.014 -0.253 RESID 10 (K): -0.704 -0.214 -0.023 0.522 1.311 -0.847 RESID 11 (Q): 0.335 -0.129 0.979 0.618 1.432 -0.726 RESID 12 (A): 0.939 0.393 1.108 0.940 -0.016 -0.440 RESID 13 (K): -3.004 -0.684 -0.830 1.445 1.209 0.673 RESID 14 (E): -2.372 -0.374 1.588 0.520 -0.077 -0.783 RESID 15 (E): -0.359 0.138 -0.267 -0.555 0.488 0.913 RESID 16 (A): 0.593 -0.354 -0.563 0.391 0.306 0.876 RESID 17 (I): -2.507 -0.441 -0.916 -0.394 -1.074 0.566 RESID 18 (K): -0.033 -0.275 -1.005 0.500 0.095 -0.885 RESID 19 (E): -0.147 -0.142 -1.167 -0.063 -1.111 0.573 RESID 20 (L): -0.677 -0.211 1.197 -0.142 -1.306 -0.590 RESID 21 (V): 6.536 0.045 -0.449 0.491 0.630 0.928 RESID 22 (D): 2.655 -0.575 3.993 1.261 -2.035 0.379 RESID 23 (A): -2.273 -0.441 1.067 1.784 -2.277 -0.204 RESID 24 (G): -2.229 ----- 0.171 0.348 ----- -0.889 RESID 25 (T): 2.288 -0.933 -0.470 3.643 -1.659 -0.548 RESID 26 (A): 6.139 -0.532 -0.340 2.168 -1.225 -0.106 RESID 27 (E): -1.139 -1.669 1.354 -1.393 -0.139 -0.591 RESID 28 (K): -0.615 0.044 -1.398 -0.090 0.121 -0.321 RESID 29 (Y): -1.919 0.273 -0.704 -0.966 1.214 0.238 RESID 30 (F): 1.973 -0.233 1.425 -0.629 4.446 0.262 RESID 31 (K): -1.701 -0.443 -1.104 -0.217 -0.899 0.923 RESID 32 (L): -1.886 -0.574 -1.521 0.093 -1.405 -0.691 RESID 33 (I): 5.694 -0.452 -0.335 -1.456 -2.042 -0.683 RESID 34 (A): -3.371 -0.204 0.676 -0.357 -0.058 -0.348 RESID 35 (N): -1.375 -0.135 -0.121 -0.678 0.011 -0.712 RESID 36 (A): -1.254 -0.200 0.099 0.464 -0.055 -0.479 RESID 37 (K): -5.961 0.049 0.238 -1.174 2.715 0.209 RESID 38 (T): -5.361 0.016 -1.763 -2.172 1.584 -0.287 RESID 39 (V): 2.394 -1.120 -0.955 1.303 -0.365 0.066 RESID 40 (E): -3.005 -0.390 0.397 -0.325 -0.375 -0.336 RESID 41 (G): 1.869 ----- 0.598 -0.403 ----- 0.464 RESID 42 (V): 0.246 -0.150 -0.629 0.801 -1.468 0.091 RESID 43 (W): 1.068 -0.095 0.017 -2.252 -0.229 -1.514 RESID 44 (T): 0.637 -0.135 0.767 0.390 0.531 0.604 RESID 45 (L): 0.165 -0.031 -0.428 -0.911 0.463 0.001 RESID 46 (K): 0.101 -0.356 -0.978 0.464 -1.647 0.479 RESID 47 (D): -1.281 -0.653 0.106 -1.039 -0.860 -0.336 RESID 48 (E): 3.190 -0.332 0.431 -0.335 0.075 0.160 RESID 49 (I): 3.039 -0.581 1.141 0.606 1.061 1.211 RESID 50 (K): 1.216 -0.447 0.071 1.531 -1.398 0.077 RESID 51 (T): -4.889 -0.112 -0.466 -1.674 -0.107 -0.339 RESID 52 (F): -0.693 -0.136 1.968 -1.292 -1.595 -0.909 RESID 53 (T): -1.278 0.287 7.043 -4.537 0.124 0.359 RESID 54 (V): 2.730 -0.363 4.399 1.937 -0.689 -0.023 RESID 55 (T): -0.287 -0.259 ----- -0.657 0.451 -0.048 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 54 Average Difference: 0.127 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 52 Average Difference: 0.332 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 53 Average Difference: -0.310 +/- 1.525 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 54 Average Difference: -0.043 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 52 Average Difference: 0.206 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 54 Average Difference: 0.116 +/- 0.585 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 116.488 12.152 RESID 2 (T): HA 4.125 4.125 4.578 -0.453 RESID 2 (T): C 173.743 173.743 173.804 -0.061 RESID 2 (T): CA 61.651 61.651 62.716 -1.065 RESID 2 (T): CB 69.626 69.626 68.674 0.952 RESID 2 (T): H 7.994 7.994 8.348 -0.354 RESID 3 (Y): N 124.112 124.112 120.490 3.622 RESID 3 (Y): HA 4.182 4.182 4.565 -0.383 RESID 3 (Y): C 175.675 175.675 175.545 0.130 RESID 3 (Y): CA 58.300 58.300 57.892 0.408 RESID 3 (Y): CB 38.518 38.518 39.494 -0.976 RESID 3 (Y): H 8.325 8.325 7.979 0.346 RESID 4 (K): N 122.769 122.769 122.089 0.680 RESID 4 (K): HA 3.883 3.883 4.402 -0.519 RESID 4 (K): C 175.923 175.923 176.999 -1.076 RESID 4 (K): CA 56.423 56.423 56.317 0.106 RESID 4 (K): CB 32.767 32.767 31.833 0.934 RESID 4 (K): H 8.027 8.027 8.066 -0.039 RESID 5 (L): N 122.314 122.314 123.690 -1.376 RESID 5 (L): HA 4.060 4.060 4.150 -0.090 RESID 5 (L): C 177.167 177.167 178.208 -1.041 RESID 5 (L): CA 55.289 55.289 56.103 -0.814 RESID 5 (L): CB 42.015 42.015 42.204 -0.189 RESID 5 (L): H 7.919 7.919 8.772 -0.853 RESID 6 (I): N 122.789 122.789 116.132 6.657 RESID 6 (I): HA 3.865 3.865 3.837 0.028 RESID 6 (I): C 176.231 176.231 175.168 1.063 RESID 6 (I): CA 61.390 61.390 61.383 0.007 RESID 6 (I): CB 37.859 37.859 37.543 0.316 RESID 6 (I): H 7.998 7.998 7.931 0.067 RESID 7 (L): N 125.831 125.831 121.339 4.492 RESID 7 (L): HA 4.180 4.180 4.141 0.039 RESID 7 (L): C 177.079 177.079 176.663 0.416 RESID 7 (L): CA 55.056 55.056 56.136 -1.080 RESID 7 (L): CB 42.718 42.718 41.327 1.391 RESID 7 (L): H 8.099 8.099 7.871 0.228 RESID 8 (N): N 118.052 118.052 121.701 -3.649 RESID 8 (N): HA 4.474 4.474 4.946 -0.472 RESID 8 (N): C 175.250 175.250 175.104 0.146 RESID 8 (N): CA 52.483 52.483 51.850 0.633 RESID 8 (N): CB 38.877 38.877 41.561 -2.684 RESID 8 (N): H 8.058 8.058 7.912 0.146 RESID 9 (L): N 121.908 121.908 118.189 3.719 RESID 9 (L): HA 3.652 3.652 4.606 -0.954 RESID 9 (L): C 177.065 177.065 178.098 -1.033 RESID 9 (L): CA 58.524 58.524 57.137 1.387 RESID 9 (L): CB 41.950 41.950 42.331 -0.381 RESID 9 (L): H 8.251 8.251 8.444 -0.193 RESID 10 (K): N 118.870 118.870 121.052 -2.182 RESID 10 (K): HA 3.660 3.660 3.849 -0.189 RESID 10 (K): C 178.689 178.689 178.356 0.333 RESID 10 (K): CA 59.800 59.800 59.768 0.032 RESID 10 (K): CB 32.269 32.269 31.522 0.747 RESID 10 (K): H 7.940 7.940 8.286 -0.346 RESID 11 (Q): N 117.959 117.959 117.442 0.517 RESID 11 (Q): HA 3.897 3.897 4.035 -0.138 RESID 11 (Q): C 179.084 179.084 178.209 0.875 RESID 11 (Q): CA 59.185 59.185 58.612 0.573 RESID 11 (Q): CB 29.471 29.471 28.094 1.377 RESID 11 (Q): H 7.549 7.549 8.387 -0.838 RESID 12 (A): N 122.975 122.975 122.268 0.707 RESID 12 (A): HA 3.903 3.903 3.505 0.398 RESID 12 (A): C 179.596 179.596 178.725 0.871 RESID 12 (A): CA 55.423 55.423 54.077 1.346 RESID 12 (A): CB 18.216 18.216 18.348 -0.132 RESID 12 (A): H 8.363 8.363 8.565 -0.202 RESID 13 (K): N 116.930 116.930 120.052 -3.122 RESID 13 (K): HA 3.337 3.337 4.001 -0.664 RESID 13 (K): C 177.621 177.621 178.462 -0.841 RESID 13 (K): CA 60.687 60.687 59.300 1.387 RESID 13 (K): CB 32.883 32.883 31.969 0.914 RESID 13 (K): H 8.097 8.097 7.894 0.203 RESID 14 (E): N 116.977 116.977 119.279 -2.302 RESID 14 (E): HA 3.714 3.714 4.092 -0.378 RESID 14 (E): C 180.065 180.065 178.469 1.596 RESID 14 (E): CA 59.584 59.584 59.038 0.546 RESID 14 (E): CB 29.189 29.189 29.279 -0.090 RESID 14 (E): H 7.582 7.582 8.416 -0.834 RESID 15 (E): N 119.464 119.464 119.899 -0.435 RESID 15 (E): HA 3.909 3.909 3.771 0.138 RESID 15 (E): C 178.367 178.367 178.648 -0.281 RESID 15 (E): CA 58.599 58.599 59.139 -0.540 RESID 15 (E): CB 29.035 29.035 28.535 0.500 RESID 15 (E): H 8.313 8.313 7.419 0.894 RESID 16 (A): N 122.073 122.073 121.534 0.539 RESID 16 (A): HA 3.778 3.778 4.130 -0.352 RESID 16 (A): C 179.245 179.245 179.781 -0.536 RESID 16 (A): CA 55.332 55.332 54.956 0.376 RESID 16 (A): CB 18.756 18.756 18.448 0.308 RESID 16 (A): H 8.427 8.427 7.595 0.832 RESID 17 (I): N 117.151 117.151 119.652 -2.501 RESID 17 (I): HA 3.099 3.099 3.516 -0.417 RESID 17 (I): C 177.196 177.196 178.039 -0.843 RESID 17 (I): CA 65.069 65.069 65.613 -0.544 RESID 17 (I): CB 36.634 36.634 37.732 -1.098 RESID 17 (I): H 8.177 8.177 7.650 0.527 RESID 18 (K): N 119.317 119.317 119.508 -0.191 RESID 18 (K): HA 3.669 3.669 3.872 -0.203 RESID 18 (K): C 178.279 178.279 179.181 -0.902 RESID 18 (K): CA 59.975 59.975 60.014 -0.039 RESID 18 (K): CB 32.015 32.015 32.399 -0.384 RESID 18 (K): H 7.525 7.525 8.358 -0.833 RESID 19 (E): N 119.267 119.267 118.858 0.409 RESID 19 (E): HA 3.925 3.925 4.106 -0.181 RESID 19 (E): C 178.104 178.104 179.137 -1.033 RESID 19 (E): CA 58.905 58.905 58.926 -0.021 RESID 19 (E): CB 28.531 28.531 29.651 -1.120 RESID 19 (E): H 8.226 8.226 7.565 0.661 RESID 20 (L): N 120.447 120.447 120.634 -0.187 RESID 20 (L): HA 3.923 3.923 4.135 -0.212 RESID 20 (L): C 179.991 179.991 178.921 1.070 RESID 20 (L): CA 58.102 58.102 58.132 -0.030 RESID 20 (L): CB 40.825 40.825 42.083 -1.258 RESID 20 (L): H 8.018 8.018 8.647 -0.629 RESID 21 (V): N 124.479 124.479 118.073 6.406 RESID 21 (V): HA 3.818 3.818 3.755 0.063 RESID 21 (V): C 177.431 177.431 177.836 -0.405 RESID 21 (V): CA 66.379 66.379 66.236 0.143 RESID 21 (V): CB 31.987 31.987 31.744 0.243 RESID 21 (V): H 9.048 9.048 7.887 1.161 RESID 22 (D): N 121.941 121.941 118.600 3.341 RESID 22 (D): HA 3.944 3.944 4.525 -0.581 RESID 22 (D): C 179.713 179.713 176.011 3.702 RESID 22 (D): CA 57.116 57.116 55.619 1.497 RESID 22 (D): CB 39.500 39.500 41.459 -1.959 RESID 22 (D): H 8.077 8.077 7.763 0.314 RESID 23 (A): N 116.831 116.831 120.526 -3.695 RESID 23 (A): HA 4.180 4.180 4.591 -0.411 RESID 23 (A): C 177.855 177.855 177.036 0.819 RESID 23 (A): CA 52.301 52.301 51.013 1.288 RESID 23 (A): CB 18.990 18.990 21.436 -2.446 RESID 23 (A): H 6.897 6.897 7.158 -0.261 RESID 24 (G): N 107.830 107.830 109.491 -1.661 RESID 24 (G): C 174.665 174.665 174.006 0.659 RESID 24 (G): CA 45.811 45.811 45.642 0.170 RESID 24 (G): H 8.002 8.002 8.647 -0.645 RESID 25 (T): N 117.914 117.914 116.223 1.691 RESID 25 (T): HA 3.818 3.818 4.415 -0.597 RESID 25 (T): C 173.187 173.187 173.714 -0.527 RESID 25 (T): CA 64.001 64.001 59.865 4.136 RESID 25 (T): CB 69.674 69.674 70.892 -1.218 RESID 25 (T): H 7.784 7.784 8.234 -0.450 RESID 26 (A): N 128.480 128.480 122.398 6.082 RESID 26 (A): HA 3.997 3.997 4.561 -0.564 RESID 26 (A): C 177.884 177.884 178.203 -0.319 RESID 26 (A): CA 53.109 53.109 50.886 2.223 RESID 26 (A): CB 18.868 18.868 20.260 -1.392 RESID 26 (A): H 8.749 8.749 8.840 -0.091 RESID 27 (E): N 120.909 120.909 121.686 -0.777 RESID 27 (E): HA 2.239 2.239 3.783 -1.544 RESID 27 (E): C 178.631 178.631 177.209 1.422 RESID 27 (E): CA 57.838 57.838 59.252 -1.414 RESID 27 (E): CB 28.918 28.918 29.038 -0.120 RESID 27 (E): H 8.150 8.150 8.722 -0.572 RESID 28 (K): N 117.447 117.447 118.074 -0.627 RESID 28 (K): HA 3.789 3.789 3.759 0.030 RESID 28 (K): C 177.211 177.211 178.647 -1.436 RESID 28 (K): CA 58.090 58.090 58.304 -0.214 RESID 28 (K): CB 30.996 30.996 30.892 0.104 RESID 28 (K): H 7.989 7.989 8.332 -0.343 RESID 29 (Y): N 116.462 116.462 118.404 -1.942 RESID 29 (Y): HA 4.387 4.387 4.136 0.251 RESID 29 (Y): C 177.313 177.313 178.036 -0.723 RESID 29 (Y): CA 59.358 59.358 60.358 -1.000 RESID 29 (Y): CB 38.456 38.456 37.230 1.226 RESID 29 (Y): H 7.273 7.273 7.025 0.248 RESID 30 (F): N 119.334 119.334 117.459 1.875 RESID 30 (F): HA 4.080 4.080 4.294 -0.214 RESID 30 (F): C 178.762 178.762 177.360 1.402 RESID 30 (F): CA 58.572 58.572 59.042 -0.470 RESID 30 (F): CB 42.121 42.121 37.749 4.372 RESID 30 (F): H 7.991 7.991 7.745 0.246 RESID 31 (K): N 118.612 118.612 120.765 -2.153 RESID 31 (K): HA 3.904 3.904 4.348 -0.444 RESID 31 (K): C 177.694 177.694 178.823 -1.129 RESID 31 (K): CA 58.620 58.620 58.693 -0.073 RESID 31 (K): CB 31.552 31.552 32.301 -0.749 RESID 31 (K): H 7.916 7.916 7.061 0.855 RESID 32 (L): N 117.737 117.737 120.002 -2.265 RESID 32 (L): HA 3.765 3.765 4.038 -0.273 RESID 32 (L): C 177.021 177.021 178.672 -1.651 RESID 32 (L): CA 57.341 57.341 58.333 -0.992 RESID 32 (L): CB 41.417 41.417 42.424 -1.007 RESID 32 (L): H 7.316 7.316 8.140 -0.824 RESID 33 (I): N 119.064 119.064 114.182 4.882 RESID 33 (I): HA 3.652 3.652 3.911 -0.259 RESID 33 (I): C 177.489 177.489 177.997 -0.508 RESID 33 (I): CA 61.785 61.785 63.986 -2.201 RESID 33 (I): CB 35.702 35.702 37.474 -1.772 RESID 33 (I): H 7.620 7.620 8.375 -0.755 RESID 34 (A): N 119.319 119.319 122.184 -2.865 RESID 34 (A): HA 3.780 3.780 4.021 -0.241 RESID 34 (A): C 179.128 179.128 178.596 0.532 RESID 34 (A): CA 54.852 54.852 54.688 0.165 RESID 34 (A): CB 18.250 18.250 18.350 -0.100 RESID 34 (A): H 7.594 7.594 7.846 -0.252 RESID 35 (N): N 112.212 112.212 116.875 -4.663 RESID 35 (N): HA 4.493 4.493 4.660 -0.167 RESID 35 (N): C 175.265 175.265 175.462 -0.197 RESID 35 (N): CA 52.596 52.596 53.101 -0.505 RESID 35 (N): CB 38.907 38.907 39.376 -0.469 RESID 35 (N): H 7.264 7.264 7.777 -0.513 RESID 36 (A): N 124.435 124.435 122.698 1.737 RESID 36 (A): HA 4.009 4.009 4.236 -0.227 RESID 36 (A): C 177.826 177.826 176.827 0.999 RESID 36 (A): CA 53.137 53.137 52.291 0.846 RESID 36 (A): CB 19.517 19.517 20.037 -0.520 RESID 36 (A): H 7.270 7.270 7.700 -0.430 RESID 37 (K): N 116.671 116.671 120.388 -3.717 RESID 37 (K): HA 4.173 4.173 4.201 -0.028 RESID 37 (K): C 176.772 176.772 176.233 0.539 RESID 37 (K): CA 56.537 56.537 57.016 -0.479 RESID 37 (K): CB 34.899 34.899 32.668 2.231 RESID 37 (K): H 8.682 8.682 8.482 0.200 RESID 38 (T): N 106.220 106.220 112.605 -6.385 RESID 38 (T): HA 4.541 4.541 4.539 0.002 RESID 38 (T): C 173.816 173.816 175.475 -1.659 RESID 38 (T): CA 58.209 58.209 60.467 -2.258 RESID 38 (T): CB 72.726 72.726 70.944 1.782 RESID 38 (T): H 7.232 7.232 7.623 -0.391 RESID 39 (V): N 122.896 122.896 121.302 1.594 RESID 39 (V): HA 2.878 2.878 3.945 -1.067 RESID 39 (V): C 176.655 176.655 177.313 -0.658 RESID 39 (V): CA 67.118 67.118 66.061 1.057 RESID 39 (V): CB 31.260 31.260 31.347 -0.087 RESID 39 (V): H 8.835 8.835 8.725 0.110 RESID 40 (E): N 117.945 117.945 120.757 -2.812 RESID 40 (E): HA 3.782 3.782 4.144 -0.362 RESID 40 (E): C 179.362 179.362 179.029 0.333 RESID 40 (E): CA 59.924 59.924 59.895 0.029 RESID 40 (E): CB 28.256 28.256 28.742 -0.486 RESID 40 (E): H 8.735 8.735 9.080 -0.345 RESID 41 (G): N 108.576 108.576 106.822 1.754 RESID 41 (G): C 176.275 176.275 175.716 0.559 RESID 41 (G): CA 46.305 46.305 46.889 -0.584 RESID 41 (G): H 8.019 8.019 7.723 0.296 RESID 42 (V): N 122.823 122.823 122.816 0.007 RESID 42 (V): HA 3.743 3.743 3.941 -0.198 RESID 42 (V): C 177.211 177.211 177.832 -0.621 RESID 42 (V): CA 67.317 67.317 65.238 2.079 RESID 42 (V): CB 30.233 30.233 31.567 -1.334 RESID 42 (V): H 7.705 7.705 7.608 0.097 RESID 43 (W): N 119.439 119.439 118.905 0.534 RESID 43 (W): HA 4.312 4.312 4.404 -0.092 RESID 43 (W): C 178.879 178.879 178.638 0.241 RESID 43 (W): CA 59.233 59.233 61.985 -2.752 RESID 43 (W): CB 28.803 28.803 28.863 -0.060 RESID 43 (W): H 7.497 7.497 9.003 -1.506 RESID 44 (T): N 115.130 115.130 113.922 1.208 RESID 44 (T): HA 3.877 3.877 4.068 -0.191 RESID 44 (T): C 177.299 177.299 176.555 0.744 RESID 44 (T): CA 66.178 66.178 65.733 0.445 RESID 44 (T): CB 68.938 68.938 68.553 0.385 RESID 44 (T): H 8.278 8.278 7.560 0.718 RESID 45 (L): N 123.159 123.159 121.951 1.208 RESID 45 (L): HA 3.939 3.939 4.006 -0.067 RESID 45 (L): C 178.235 178.235 178.872 -0.637 RESID 45 (L): CA 57.647 57.647 57.345 0.302 RESID 45 (L): CB 42.308 42.308 40.801 1.507 RESID 45 (L): H 7.835 7.835 7.795 0.040 RESID 46 (K): N 119.348 119.348 119.145 0.203 RESID 46 (K): HA 3.520 3.520 3.920 -0.400 RESID 46 (K): C 177.518 177.518 178.623 -1.105 RESID 46 (K): CA 60.558 60.558 59.719 0.839 RESID 46 (K): CB 30.225 30.225 31.887 -1.662 RESID 46 (K): H 8.521 8.521 8.087 0.434 RESID 47 (D): N 117.390 117.390 119.215 -1.825 RESID 47 (D): HA 3.736 3.736 4.436 -0.700 RESID 47 (D): C 178.689 178.689 178.297 0.392 RESID 47 (D): CA 57.139 57.139 57.458 -0.319 RESID 47 (D): CB 39.796 39.796 40.582 -0.786 RESID 47 (D): H 7.450 7.450 7.881 -0.431 RESID 48 (E): N 121.902 121.902 118.427 3.475 RESID 48 (E): HA 3.760 3.760 4.104 -0.344 RESID 48 (E): C 179.201 179.201 178.951 0.250 RESID 48 (E): CA 59.072 59.072 58.783 0.289 RESID 48 (E): CB 29.661 29.661 29.510 0.151 RESID 48 (E): H 7.732 7.732 7.508 0.224 RESID 49 (I): N 120.605 120.605 119.227 1.378 RESID 49 (I): HA 3.580 3.580 4.314 -0.734 RESID 49 (I): C 178.704 178.704 178.078 0.626 RESID 49 (I): CA 64.001 64.001 63.079 0.922 RESID 49 (I): CB 37.963 37.963 37.167 0.796 RESID 49 (I): H 8.551 8.551 7.839 0.712 RESID 50 (K): N 119.061 119.061 118.846 0.215 RESID 50 (K): HA 3.709 3.709 4.125 -0.416 RESID 50 (K): C 177.753 177.753 178.247 -0.494 RESID 50 (K): CA 59.664 59.664 58.772 0.892 RESID 50 (K): CB 32.153 32.153 32.855 -0.702 RESID 50 (K): H 7.567 7.567 7.767 -0.200 RESID 51 (T): N 109.727 109.727 113.422 -3.695 RESID 51 (T): HA 4.148 4.148 4.451 -0.303 RESID 51 (T): C 175.440 175.440 175.049 0.391 RESID 51 (T): CA 63.347 63.347 63.756 -0.409 RESID 51 (T): CB 69.707 69.707 70.556 -0.849 RESID 51 (T): H 7.426 7.426 7.720 -0.294 RESID 52 (F): N 120.966 120.966 119.064 1.902 RESID 52 (F): HA 4.508 4.508 4.170 0.338 RESID 52 (F): C 176.816 176.816 176.095 0.721 RESID 52 (F): CA 56.960 56.960 59.109 -2.149 RESID 52 (F): CB 37.524 37.524 37.372 0.152 RESID 52 (F): H 7.446 7.446 8.709 -1.263 RESID 53 (T): N 114.357 114.357 110.666 3.691 RESID 53 (T): HA 4.223 4.223 3.809 0.414 RESID 53 (T): C 180.987 180.987 174.717 6.270 RESID 53 (T): CA 58.214 58.214 65.364 -7.150 RESID 53 (T): CB 70.157 70.157 68.444 1.713 RESID 53 (T): H 7.953 7.953 8.312 -0.359 RESID 54 (V): N 122.097 122.097 116.805 5.292 RESID 54 (V): HA 4.102 4.102 3.956 0.146 RESID 54 (V): C 179.509 179.509 175.510 3.999 RESID 54 (V): CA 62.553 62.553 63.890 -1.337 RESID 54 (V): CB 32.722 32.722 32.395 0.327 RESID 54 (V): H 8.045 8.045 8.205 -0.160 RESID 55 (T): N 118.590 118.590 112.565 6.025 RESID 55 (T): HA 4.235 4.235 4.518 -0.283 RESID 55 (T): CA 61.732 61.732 62.241 -0.509 RESID 55 (T): CB 69.869 69.869 69.730 0.139 RESID 55 (T): H 8.209 8.209 8.102 0.107 N HA C CA CB H RESID 3 (Y): 3.622 -0.383 0.130 0.408 -0.976 0.346 RESID 4 (K): 0.680 -0.519 -1.076 0.106 0.934 -0.039 RESID 5 (L): -1.376 -0.090 -1.041 -0.814 -0.189 -0.853 RESID 6 (I): 6.657 0.028 1.063 0.007 0.316 0.067 RESID 7 (L): 4.492 0.039 0.416 -1.080 1.391 0.228 RESID 8 (N): -3.649 -0.472 0.146 0.633 -2.684 0.146 RESID 9 (L): 3.719 -0.954 -1.033 1.387 -0.381 -0.193 RESID 10 (K): -2.182 -0.189 0.333 0.032 0.747 -0.346 RESID 11 (Q): 0.517 -0.138 0.875 0.573 1.377 -0.838 RESID 12 (A): 0.707 0.398 0.871 1.346 -0.132 -0.202 RESID 13 (K): -3.122 -0.664 -0.841 1.387 0.914 0.203 RESID 14 (E): -2.302 -0.378 1.596 0.546 -0.090 -0.834 RESID 15 (E): -0.435 0.138 -0.281 -0.540 0.500 0.894 RESID 16 (A): 0.539 -0.352 -0.536 0.376 0.308 0.832 RESID 17 (I): -2.501 -0.417 -0.843 -0.544 -1.098 0.527 RESID 18 (K): -0.191 -0.203 -0.902 -0.039 -0.384 -0.833 RESID 19 (E): 0.409 -0.181 -1.033 -0.021 -1.120 0.661 RESID 20 (L): -0.187 -0.212 1.070 -0.030 -1.258 -0.629 RESID 21 (V): 6.406 0.063 -0.405 0.143 0.243 1.161 RESID 22 (D): 3.341 -0.581 3.702 1.497 -1.959 0.314 RESID 23 (A): -3.695 -0.411 0.819 1.288 -2.446 -0.261 RESID 24 (G): -1.661 ----- 0.659 0.170 ----- -0.645 RESID 25 (T): 1.691 -0.597 -0.527 4.136 -1.218 -0.450 RESID 26 (A): 6.082 -0.564 -0.319 2.223 -1.392 -0.091 RESID 27 (E): -0.777 -1.544 1.422 -1.414 -0.120 -0.572 RESID 28 (K): -0.627 0.030 -1.436 -0.214 0.104 -0.343 RESID 29 (Y): -1.942 0.251 -0.723 -1.000 1.226 0.248 RESID 30 (F): 1.875 -0.214 1.402 -0.470 4.372 0.246 RESID 31 (K): -2.153 -0.444 -1.129 -0.073 -0.749 0.855 RESID 32 (L): -2.265 -0.273 -1.651 -0.992 -1.007 -0.824 RESID 33 (I): 4.882 -0.259 -0.508 -2.201 -1.772 -0.755 RESID 34 (A): -2.865 -0.241 0.532 0.165 -0.100 -0.252 RESID 35 (N): -4.663 -0.167 -0.197 -0.505 -0.469 -0.513 RESID 36 (A): 1.737 -0.227 0.999 0.846 -0.520 -0.430 RESID 37 (K): -3.717 -0.028 0.539 -0.479 2.231 0.200 RESID 38 (T): -6.385 0.002 -1.659 -2.258 1.782 -0.391 RESID 39 (V): 1.594 -1.067 -0.658 1.057 -0.087 0.110 RESID 40 (E): -2.812 -0.362 0.333 0.029 -0.486 -0.345 RESID 41 (G): 1.754 ----- 0.559 -0.584 ----- 0.296 RESID 42 (V): 0.007 -0.198 -0.621 2.079 -1.334 0.097 RESID 43 (W): 0.534 -0.092 0.241 -2.752 -0.060 -1.506 RESID 44 (T): 1.208 -0.191 0.744 0.445 0.385 0.718 RESID 45 (L): 1.208 -0.067 -0.637 0.302 1.507 0.040 RESID 46 (K): 0.203 -0.400 -1.105 0.839 -1.662 0.434 RESID 47 (D): -1.825 -0.700 0.392 -0.319 -0.786 -0.431 RESID 48 (E): 3.475 -0.344 0.250 0.289 0.151 0.224 RESID 49 (I): 1.378 -0.734 0.626 0.922 0.796 0.712 RESID 50 (K): 0.215 -0.416 -0.494 0.892 -0.702 -0.200 RESID 51 (T): -3.695 -0.303 0.391 -0.409 -0.849 -0.294 RESID 52 (F): 1.902 0.338 0.721 -2.149 0.152 -1.263 RESID 53 (T): 3.691 0.414 6.270 -7.150 1.713 -0.359 RESID 54 (V): 5.292 0.146 3.999 -1.337 0.327 -0.160 RESID 55 (T): 6.025 -0.283 ----- -0.509 0.139 0.107 DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 54 Average Difference: -0.610 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 52 Average Difference: 0.278 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 53 Average Difference: -0.215 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 54 Average Difference: 0.089 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 52 Average Difference: 0.067 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 54 Average Difference: 0.103 +/- 0.560 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 120.256 8.384 RESID 2 (T): HA 4.125 4.125 4.652 -0.527 RESID 2 (T): C 173.743 173.743 174.112 -0.369 RESID 2 (T): CA 61.651 61.651 61.703 -0.052 RESID 2 (T): CB 69.626 69.626 69.627 -0.001 RESID 2 (T): H 7.994 7.994 8.261 -0.267 RESID 3 (Y): N 124.112 124.112 122.686 1.426 RESID 3 (Y): HA 4.182 4.182 4.504 -0.322 RESID 3 (Y): C 175.675 175.675 176.738 -1.063 RESID 3 (Y): CA 58.300 58.300 57.958 0.342 RESID 3 (Y): CB 38.518 38.518 39.991 -1.473 RESID 3 (Y): H 8.325 8.325 8.461 -0.136 RESID 4 (K): N 122.769 122.769 122.201 0.568 RESID 4 (K): HA 3.883 3.883 4.211 -0.328 RESID 4 (K): C 175.923 175.923 175.917 0.006 RESID 4 (K): CA 56.423 56.423 56.598 -0.175 RESID 4 (K): CB 32.767 32.767 32.830 -0.063 RESID 4 (K): H 8.027 8.027 7.855 0.172 RESID 5 (L): N 122.314 122.314 117.311 5.003 RESID 5 (L): HA 4.060 4.060 4.436 -0.376 RESID 5 (L): C 177.167 177.167 176.382 0.785 RESID 5 (L): CA 55.289 55.289 56.281 -0.992 RESID 5 (L): CB 42.015 42.015 42.201 -0.186 RESID 5 (L): H 7.919 7.919 8.271 -0.352 RESID 6 (I): N 122.789 122.789 118.795 3.994 RESID 6 (I): HA 3.865 3.865 4.109 -0.244 RESID 6 (I): C 176.231 176.231 176.421 -0.190 RESID 6 (I): CA 61.390 61.390 60.282 1.108 RESID 6 (I): CB 37.859 37.859 38.622 -0.763 RESID 6 (I): H 7.998 7.998 7.657 0.341 RESID 7 (L): N 125.831 125.831 124.234 1.597 RESID 7 (L): HA 4.180 4.180 4.009 0.171 RESID 7 (L): C 177.079 177.079 175.982 1.097 RESID 7 (L): CA 55.056 55.056 56.204 -1.148 RESID 7 (L): CB 42.718 42.718 41.422 1.296 RESID 7 (L): H 8.099 8.099 8.770 -0.671 RESID 8 (N): N 118.052 118.052 116.352 1.700 RESID 8 (N): HA 4.474 4.474 4.925 -0.451 RESID 8 (N): C 175.250 175.250 175.950 -0.700 RESID 8 (N): CA 52.483 52.483 53.050 -0.567 RESID 8 (N): CB 38.877 38.877 39.379 -0.502 RESID 8 (N): H 8.058 8.058 8.210 -0.152 RESID 9 (L): N 121.908 121.908 122.469 -0.561 RESID 9 (L): HA 3.652 3.652 4.154 -0.502 RESID 9 (L): C 177.065 177.065 178.067 -1.002 RESID 9 (L): CA 58.524 58.524 58.558 -0.034 RESID 9 (L): CB 41.950 41.950 42.159 -0.209 RESID 9 (L): H 8.251 8.251 8.333 -0.082 RESID 10 (K): N 118.870 118.870 120.285 -1.415 RESID 10 (K): HA 3.660 3.660 4.049 -0.389 RESID 10 (K): C 178.689 178.689 178.718 -0.029 RESID 10 (K): CA 59.800 59.800 59.758 0.042 RESID 10 (K): CB 32.269 32.269 31.417 0.852 RESID 10 (K): H 7.940 7.940 8.461 -0.521 RESID 11 (Q): N 117.959 117.959 116.400 1.559 RESID 11 (Q): HA 3.897 3.897 4.209 -0.312 RESID 11 (Q): C 179.084 179.084 178.288 0.796 RESID 11 (Q): CA 59.185 59.185 59.175 0.010 RESID 11 (Q): CB 29.471 29.471 28.340 1.131 RESID 11 (Q): H 7.549 7.549 8.785 -1.236 RESID 12 (A): N 122.975 122.975 121.618 1.357 RESID 12 (A): HA 3.903 3.903 3.480 0.423 RESID 12 (A): C 179.596 179.596 178.877 0.719 RESID 12 (A): CA 55.423 55.423 54.263 1.160 RESID 12 (A): CB 18.216 18.216 18.100 0.116 RESID 12 (A): H 8.363 8.363 7.551 0.812 RESID 13 (K): N 116.930 116.930 120.274 -3.344 RESID 13 (K): HA 3.337 3.337 4.034 -0.697 RESID 13 (K): C 177.621 177.621 178.497 -0.876 RESID 13 (K): CA 60.687 60.687 59.284 1.403 RESID 13 (K): CB 32.883 32.883 32.054 0.829 RESID 13 (K): H 8.097 8.097 8.367 -0.270 RESID 14 (E): N 116.977 116.977 118.127 -1.150 RESID 14 (E): HA 3.714 3.714 4.085 -0.371 RESID 14 (E): C 180.065 180.065 178.419 1.646 RESID 14 (E): CA 59.584 59.584 59.014 0.570 RESID 14 (E): CB 29.189 29.189 29.021 0.168 RESID 14 (E): H 7.582 7.582 8.205 -0.623 RESID 15 (E): N 119.464 119.464 120.350 -0.886 RESID 15 (E): HA 3.909 3.909 3.752 0.157 RESID 15 (E): C 178.367 178.367 178.724 -0.357 RESID 15 (E): CA 58.599 58.599 58.977 -0.378 RESID 15 (E): CB 29.035 29.035 28.517 0.518 RESID 15 (E): H 8.313 8.313 7.418 0.895 RESID 16 (A): N 122.073 122.073 120.986 1.087 RESID 16 (A): HA 3.778 3.778 4.114 -0.336 RESID 16 (A): C 179.245 179.245 179.539 -0.294 RESID 16 (A): CA 55.332 55.332 55.003 0.329 RESID 16 (A): CB 18.756 18.756 18.561 0.195 RESID 16 (A): H 8.427 8.427 7.472 0.955 RESID 17 (I): N 117.151 117.151 119.631 -2.480 RESID 17 (I): HA 3.099 3.099 3.526 -0.427 RESID 17 (I): C 177.196 177.196 178.009 -0.813 RESID 17 (I): CA 65.069 65.069 65.591 -0.522 RESID 17 (I): CB 36.634 36.634 37.706 -1.072 RESID 17 (I): H 8.177 8.177 7.544 0.633 RESID 18 (K): N 119.317 119.317 119.634 -0.317 RESID 18 (K): HA 3.669 3.669 3.888 -0.219 RESID 18 (K): C 178.279 178.279 179.125 -0.846 RESID 18 (K): CA 59.975 59.975 60.119 -0.144 RESID 18 (K): CB 32.015 32.015 32.315 -0.300 RESID 18 (K): H 7.525 7.525 8.452 -0.927 RESID 19 (E): N 119.267 119.267 118.800 0.467 RESID 19 (E): HA 3.925 3.925 4.072 -0.147 RESID 19 (E): C 178.104 178.104 179.194 -1.090 RESID 19 (E): CA 58.905 58.905 59.041 -0.136 RESID 19 (E): CB 28.531 28.531 29.596 -1.065 RESID 19 (E): H 8.226 8.226 7.631 0.595 RESID 20 (L): N 120.447 120.447 120.504 -0.057 RESID 20 (L): HA 3.923 3.923 4.154 -0.231 RESID 20 (L): C 179.991 179.991 179.628 0.363 RESID 20 (L): CA 58.102 58.102 58.193 -0.091 RESID 20 (L): CB 40.825 40.825 42.225 -1.400 RESID 20 (L): H 8.018 8.018 8.482 -0.464 RESID 21 (V): N 124.479 124.479 118.594 5.885 RESID 21 (V): HA 3.818 3.818 3.700 0.118 RESID 21 (V): C 177.431 177.431 177.495 -0.064 RESID 21 (V): CA 66.379 66.379 65.714 0.665 RESID 21 (V): CB 31.987 31.987 31.246 0.741 RESID 21 (V): H 9.048 9.048 8.073 0.975 RESID 22 (D): N 121.941 121.941 118.951 2.990 RESID 22 (D): HA 3.944 3.944 4.546 -0.602 RESID 22 (D): C 179.713 179.713 175.631 4.082 RESID 22 (D): CA 57.116 57.116 55.523 1.593 RESID 22 (D): CB 39.500 39.500 41.386 -1.886 RESID 22 (D): H 8.077 8.077 7.799 0.278 RESID 23 (A): N 116.831 116.831 120.313 -3.482 RESID 23 (A): HA 4.180 4.180 4.521 -0.341 RESID 23 (A): C 177.855 177.855 176.337 1.518 RESID 23 (A): CA 52.301 52.301 51.115 1.185 RESID 23 (A): CB 18.990 18.990 21.689 -2.699 RESID 23 (A): H 6.897 6.897 6.970 -0.073 RESID 24 (G): N 107.830 107.830 108.636 -0.806 RESID 24 (G): C 174.665 174.665 173.873 0.792 RESID 24 (G): CA 45.811 45.811 46.113 -0.302 RESID 24 (G): H 8.002 8.002 8.482 -0.480 RESID 25 (T): N 117.914 117.914 117.568 0.346 RESID 25 (T): HA 3.818 3.818 4.456 -0.638 RESID 25 (T): C 173.187 173.187 173.046 0.141 RESID 25 (T): CA 64.001 64.001 60.820 3.181 RESID 25 (T): CB 69.674 69.674 71.260 -1.586 RESID 25 (T): H 7.784 7.784 8.071 -0.287 RESID 26 (A): N 128.480 128.480 124.015 4.465 RESID 26 (A): HA 3.997 3.997 4.712 -0.715 RESID 26 (A): C 177.884 177.884 177.674 0.210 RESID 26 (A): CA 53.109 53.109 51.288 1.821 RESID 26 (A): CB 18.868 18.868 19.768 -0.900 RESID 26 (A): H 8.749 8.749 8.906 -0.157 RESID 27 (E): N 120.909 120.909 124.924 -4.015 RESID 27 (E): HA 2.239 2.239 3.563 -1.324 RESID 27 (E): C 178.631 178.631 177.143 1.488 RESID 27 (E): CA 57.838 57.838 59.199 -1.361 RESID 27 (E): CB 28.918 28.918 28.430 0.488 RESID 27 (E): H 8.150 8.150 9.017 -0.867 RESID 28 (K): N 117.447 117.447 117.260 0.187 RESID 28 (K): HA 3.789 3.789 3.771 0.018 RESID 28 (K): C 177.211 177.211 178.964 -1.753 RESID 28 (K): CA 58.090 58.090 57.992 0.098 RESID 28 (K): CB 30.996 30.996 30.966 0.030 RESID 28 (K): H 7.989 7.989 8.096 -0.107 RESID 29 (Y): N 116.462 116.462 119.019 -2.557 RESID 29 (Y): HA 4.387 4.387 4.137 0.250 RESID 29 (Y): C 177.313 177.313 177.804 -0.491 RESID 29 (Y): CA 59.358 59.358 61.210 -1.852 RESID 29 (Y): CB 38.456 38.456 37.331 1.125 RESID 29 (Y): H 7.273 7.273 8.141 -0.868 RESID 30 (F): N 119.334 119.334 117.029 2.305 RESID 30 (F): HA 4.080 4.080 4.303 -0.223 RESID 30 (F): C 178.762 178.762 177.370 1.392 RESID 30 (F): CA 58.572 58.572 59.148 -0.576 RESID 30 (F): CB 42.121 42.121 37.742 4.379 RESID 30 (F): H 7.991 7.991 7.532 0.459 RESID 31 (K): N 118.612 118.612 120.060 -1.448 RESID 31 (K): HA 3.904 3.904 4.306 -0.402 RESID 31 (K): C 177.694 177.694 179.023 -1.329 RESID 31 (K): CA 58.620 58.620 58.984 -0.364 RESID 31 (K): CB 31.552 31.552 32.313 -0.761 RESID 31 (K): H 7.916 7.916 7.145 0.771 RESID 32 (L): N 117.737 117.737 120.432 -2.695 RESID 32 (L): HA 3.765 3.765 4.089 -0.324 RESID 32 (L): C 177.021 177.021 178.995 -1.974 RESID 32 (L): CA 57.341 57.341 57.789 -0.448 RESID 32 (L): CB 41.417 41.417 42.526 -1.109 RESID 32 (L): H 7.316 7.316 7.576 -0.260 RESID 33 (I): N 119.064 119.064 116.042 3.022 RESID 33 (I): HA 3.652 3.652 3.833 -0.181 RESID 33 (I): C 177.489 177.489 178.020 -0.531 RESID 33 (I): CA 61.785 61.785 64.570 -2.785 RESID 33 (I): CB 35.702 35.702 37.258 -1.556 RESID 33 (I): H 7.620 7.620 8.536 -0.916 RESID 34 (A): N 119.319 119.319 121.749 -2.430 RESID 34 (A): HA 3.780 3.780 4.013 -0.233 RESID 34 (A): C 179.128 179.128 178.574 0.554 RESID 34 (A): CA 54.852 54.852 54.816 0.036 RESID 34 (A): CB 18.250 18.250 18.288 -0.038 RESID 34 (A): H 7.594 7.594 7.894 -0.300 RESID 35 (N): N 112.212 112.212 115.912 -3.700 RESID 35 (N): HA 4.493 4.493 4.615 -0.122 RESID 35 (N): C 175.265 175.265 175.720 -0.455 RESID 35 (N): CA 52.596 52.596 54.122 -1.526 RESID 35 (N): CB 38.907 38.907 39.097 -0.190 RESID 35 (N): H 7.264 7.264 7.724 -0.460 RESID 36 (A): N 124.435 124.435 122.571 1.864 RESID 36 (A): HA 4.009 4.009 4.191 -0.182 RESID 36 (A): C 177.826 177.826 176.990 0.836 RESID 36 (A): CA 53.137 53.137 53.299 -0.162 RESID 36 (A): CB 19.517 19.517 19.320 0.197 RESID 36 (A): H 7.270 7.270 7.668 -0.398 RESID 37 (K): N 116.671 116.671 118.213 -1.542 RESID 37 (K): HA 4.173 4.173 4.536 -0.363 RESID 37 (K): C 176.772 176.772 175.344 1.428 RESID 37 (K): CA 56.537 56.537 56.300 0.237 RESID 37 (K): CB 34.899 34.899 33.223 1.676 RESID 37 (K): H 8.682 8.682 8.386 0.296 RESID 38 (T): N 106.220 106.220 108.741 -2.521 RESID 38 (T): HA 4.541 4.541 4.813 -0.272 RESID 38 (T): C 173.816 173.816 174.599 -0.783 RESID 38 (T): CA 58.209 58.209 59.748 -1.539 RESID 38 (T): CB 72.726 72.726 72.410 0.316 RESID 38 (T): H 7.232 7.232 7.579 -0.347 RESID 39 (V): N 122.896 122.896 120.883 2.013 RESID 39 (V): HA 2.878 2.878 3.963 -1.085 RESID 39 (V): C 176.655 176.655 177.475 -0.820 RESID 39 (V): CA 67.118 67.118 65.719 1.399 RESID 39 (V): CB 31.260 31.260 30.907 0.353 RESID 39 (V): H 8.835 8.835 8.988 -0.153 RESID 40 (E): N 117.945 117.945 119.572 -1.627 RESID 40 (E): HA 3.782 3.782 4.134 -0.352 RESID 40 (E): C 179.362 179.362 179.214 0.148 RESID 40 (E): CA 59.924 59.924 59.767 0.157 RESID 40 (E): CB 28.256 28.256 28.857 -0.601 RESID 40 (E): H 8.735 8.735 9.042 -0.307 RESID 41 (G): N 108.576 108.576 108.188 0.388 RESID 41 (G): C 176.275 176.275 175.988 0.287 RESID 41 (G): CA 46.305 46.305 46.818 -0.513 RESID 41 (G): H 8.019 8.019 7.756 0.263 RESID 42 (V): N 122.823 122.823 122.118 0.705 RESID 42 (V): HA 3.743 3.743 3.837 -0.094 RESID 42 (V): C 177.211 177.211 177.710 -0.499 RESID 42 (V): CA 67.317 67.317 66.469 0.848 RESID 42 (V): CB 30.233 30.233 32.083 -1.850 RESID 42 (V): H 7.705 7.705 7.544 0.161 RESID 43 (W): N 119.439 119.439 118.384 1.055 RESID 43 (W): HA 4.312 4.312 4.423 -0.111 RESID 43 (W): C 178.879 178.879 178.766 0.113 RESID 43 (W): CA 59.233 59.233 61.486 -2.253 RESID 43 (W): CB 28.803 28.803 29.250 -0.447 RESID 43 (W): H 7.497 7.497 9.086 -1.589 RESID 44 (T): N 115.130 115.130 115.828 -0.698 RESID 44 (T): HA 3.877 3.877 4.536 -0.659 RESID 44 (T): C 177.299 177.299 176.667 0.632 RESID 44 (T): CA 66.178 66.178 65.043 1.135 RESID 44 (T): CB 68.938 68.938 68.595 0.343 RESID 44 (T): H 8.278 8.278 7.657 0.621 RESID 45 (L): N 123.159 123.159 122.447 0.712 RESID 45 (L): HA 3.939 3.939 3.981 -0.042 RESID 45 (L): C 178.235 178.235 178.765 -0.530 RESID 45 (L): CA 57.647 57.647 58.399 -0.752 RESID 45 (L): CB 42.308 42.308 41.663 0.644 RESID 45 (L): H 7.835 7.835 7.747 0.088 RESID 46 (K): N 119.348 119.348 119.440 -0.092 RESID 46 (K): HA 3.520 3.520 3.907 -0.387 RESID 46 (K): C 177.518 177.518 178.266 -0.748 RESID 46 (K): CA 60.558 60.558 59.956 0.602 RESID 46 (K): CB 30.225 30.225 31.916 -1.691 RESID 46 (K): H 8.521 8.521 8.184 0.337 RESID 47 (D): N 117.390 117.390 118.233 -0.843 RESID 47 (D): HA 3.736 3.736 4.411 -0.675 RESID 47 (D): C 178.689 178.689 178.416 0.273 RESID 47 (D): CA 57.139 57.139 57.895 -0.756 RESID 47 (D): CB 39.796 39.796 40.275 -0.479 RESID 47 (D): H 7.450 7.450 7.699 -0.249 RESID 48 (E): N 121.902 121.902 118.604 3.298 RESID 48 (E): HA 3.760 3.760 4.071 -0.311 RESID 48 (E): C 179.201 179.201 178.560 0.641 RESID 48 (E): CA 59.072 59.072 59.159 -0.087 RESID 48 (E): CB 29.661 29.661 29.422 0.239 RESID 48 (E): H 7.732 7.732 7.540 0.192 RESID 49 (I): N 120.605 120.605 117.845 2.760 RESID 49 (I): HA 3.580 3.580 4.144 -0.564 RESID 49 (I): C 178.704 178.704 177.686 1.018 RESID 49 (I): CA 64.001 64.001 62.904 1.097 RESID 49 (I): CB 37.963 37.963 36.822 1.141 RESID 49 (I): H 8.551 8.551 7.260 1.291 RESID 50 (K): N 119.061 119.061 118.776 0.285 RESID 50 (K): HA 3.709 3.709 4.241 -0.532 RESID 50 (K): C 177.753 177.753 178.003 -0.250 RESID 50 (K): CA 59.664 59.664 58.279 1.385 RESID 50 (K): CB 32.153 32.153 33.177 -1.024 RESID 50 (K): H 7.567 7.567 7.611 -0.044 RESID 51 (T): N 109.727 109.727 113.308 -3.581 RESID 51 (T): HA 4.148 4.148 4.306 -0.158 RESID 51 (T): C 175.440 175.440 175.555 -0.115 RESID 51 (T): CA 63.347 63.347 64.524 -1.177 RESID 51 (T): CB 69.707 69.707 70.252 -0.545 RESID 51 (T): H 7.426 7.426 7.611 -0.185 RESID 52 (F): N 120.966 120.966 118.464 2.502 RESID 52 (F): HA 4.508 4.508 4.110 0.398 RESID 52 (F): C 176.816 176.816 175.439 1.377 RESID 52 (F): CA 56.960 56.960 58.985 -2.025 RESID 52 (F): CB 37.524 37.524 37.492 0.032 RESID 52 (F): H 7.446 7.446 8.649 -1.203 RESID 53 (T): N 114.357 114.357 112.403 1.954 RESID 53 (T): HA 4.223 4.223 4.043 0.180 RESID 53 (T): C 180.987 180.987 175.759 5.228 RESID 53 (T): CA 58.214 58.214 65.117 -6.903 RESID 53 (T): CB 70.157 70.157 68.838 1.319 RESID 53 (T): H 7.953 7.953 8.277 -0.324 RESID 54 (V): N 122.097 122.097 119.944 2.153 RESID 54 (V): HA 4.102 4.102 3.775 0.327 RESID 54 (V): C 179.509 179.509 176.385 3.124 RESID 54 (V): CA 62.553 62.553 65.361 -2.808 RESID 54 (V): CB 32.722 32.722 31.697 1.025 RESID 54 (V): H 8.045 8.045 7.979 0.066 RESID 55 (T): N 118.590 118.590 113.596 4.994 RESID 55 (T): HA 4.235 4.235 4.295 -0.060 RESID 55 (T): CA 61.732 61.732 62.483 -0.751 RESID 55 (T): CB 69.869 69.869 69.737 0.132 RESID 55 (T): H 8.209 8.209 7.701 0.508 N HA C CA CB H RESID 3 (Y): 1.426 -0.322 -1.063 0.342 -1.473 -0.136 RESID 4 (K): 0.568 -0.328 0.006 -0.175 -0.063 0.172 RESID 5 (L): 5.003 -0.376 0.785 -0.992 -0.186 -0.352 RESID 6 (I): 3.994 -0.244 -0.190 1.108 -0.763 0.341 RESID 7 (L): 1.597 0.171 1.097 -1.148 1.296 -0.671 RESID 8 (N): 1.700 -0.451 -0.700 -0.567 -0.502 -0.152 RESID 9 (L): -0.561 -0.502 -1.002 -0.034 -0.209 -0.082 RESID 10 (K): -1.415 -0.389 -0.029 0.042 0.852 -0.521 RESID 11 (Q): 1.559 -0.312 0.796 0.010 1.131 -1.236 RESID 12 (A): 1.357 0.423 0.719 1.160 0.116 0.812 RESID 13 (K): -3.344 -0.697 -0.876 1.403 0.829 -0.270 RESID 14 (E): -1.150 -0.371 1.646 0.570 0.168 -0.623 RESID 15 (E): -0.886 0.157 -0.357 -0.378 0.518 0.895 RESID 16 (A): 1.087 -0.336 -0.294 0.329 0.195 0.955 RESID 17 (I): -2.480 -0.427 -0.813 -0.522 -1.072 0.633 RESID 18 (K): -0.317 -0.219 -0.846 -0.144 -0.300 -0.927 RESID 19 (E): 0.467 -0.147 -1.090 -0.136 -1.065 0.595 RESID 20 (L): -0.057 -0.231 0.363 -0.091 -1.400 -0.464 RESID 21 (V): 5.885 0.118 -0.064 0.665 0.741 0.975 RESID 22 (D): 2.990 -0.602 4.082 1.593 -1.886 0.278 RESID 23 (A): -3.482 -0.341 1.518 1.185 -2.699 -0.073 RESID 24 (G): -0.806 ----- 0.792 -0.302 ----- -0.480 RESID 25 (T): 0.346 -0.638 0.141 3.181 -1.586 -0.287 RESID 26 (A): 4.465 -0.715 0.210 1.821 -0.900 -0.157 RESID 27 (E): -4.015 -1.324 1.488 -1.361 0.488 -0.867 RESID 28 (K): 0.187 0.018 -1.753 0.098 0.030 -0.107 RESID 29 (Y): -2.557 0.250 -0.491 -1.852 1.125 -0.868 RESID 30 (F): 2.305 -0.223 1.392 -0.576 4.379 0.459 RESID 31 (K): -1.448 -0.402 -1.329 -0.364 -0.761 0.771 RESID 32 (L): -2.695 -0.324 -1.974 -0.448 -1.109 -0.260 RESID 33 (I): 3.022 -0.181 -0.531 -2.785 -1.556 -0.916 RESID 34 (A): -2.430 -0.233 0.554 0.036 -0.038 -0.300 RESID 35 (N): -3.700 -0.122 -0.455 -1.526 -0.190 -0.460 RESID 36 (A): 1.864 -0.182 0.836 -0.162 0.197 -0.398 RESID 37 (K): -1.542 -0.363 1.428 0.237 1.676 0.296 RESID 38 (T): -2.521 -0.272 -0.783 -1.539 0.316 -0.347 RESID 39 (V): 2.013 -1.085 -0.820 1.399 0.353 -0.153 RESID 40 (E): -1.627 -0.352 0.148 0.157 -0.601 -0.307 RESID 41 (G): 0.388 ----- 0.287 -0.513 ----- 0.263 RESID 42 (V): 0.705 -0.094 -0.499 0.848 -1.850 0.161 RESID 43 (W): 1.055 -0.111 0.113 -2.253 -0.447 -1.589 RESID 44 (T): -0.698 -0.659 0.632 1.135 0.343 0.621 RESID 45 (L): 0.712 -0.042 -0.530 -0.752 0.644 0.088 RESID 46 (K): -0.092 -0.387 -0.748 0.602 -1.691 0.337 RESID 47 (D): -0.843 -0.675 0.273 -0.756 -0.479 -0.249 RESID 48 (E): 3.298 -0.311 0.641 -0.087 0.239 0.192 RESID 49 (I): 2.760 -0.564 1.018 1.097 1.141 1.291 RESID 50 (K): 0.285 -0.532 -0.250 1.385 -1.024 -0.044 RESID 51 (T): -3.581 -0.158 -0.115 -1.177 -0.545 -0.185 RESID 52 (F): 2.502 0.398 1.377 -2.025 0.032 -1.203 RESID 53 (T): 1.954 0.180 5.228 -6.903 1.319 -0.324 RESID 54 (V): 2.153 0.327 3.124 -2.808 1.025 0.066 RESID 55 (T): 4.994 -0.060 ----- -0.751 0.132 0.508 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 54 Average Difference: -0.533 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 52 Average Difference: 0.284 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 53 Average Difference: -0.240 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 54 Average Difference: 0.237 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 52 Average Difference: 0.098 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 54 Average Difference: 0.085 +/- 0.599 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 117.795 10.845 RESID 2 (T): HA 4.125 4.125 4.079 0.046 RESID 2 (T): C 173.743 173.743 172.827 0.916 RESID 2 (T): CA 61.651 61.651 62.223 -0.572 RESID 2 (T): CB 69.626 69.626 69.020 0.606 RESID 2 (T): H 7.994 7.994 8.084 -0.090 RESID 3 (Y): N 124.112 124.112 119.329 4.783 RESID 3 (Y): HA 4.182 4.182 4.395 -0.213 RESID 3 (Y): C 175.675 175.675 175.610 0.065 RESID 3 (Y): CA 58.300 58.300 58.849 -0.549 RESID 3 (Y): CB 38.518 38.518 37.517 1.001 RESID 3 (Y): H 8.325 8.325 8.452 -0.127 RESID 4 (K): N 122.769 122.769 118.021 4.748 RESID 4 (K): HA 3.883 3.883 4.224 -0.341 RESID 4 (K): C 175.923 175.923 176.196 -0.273 RESID 4 (K): CA 56.423 56.423 56.441 -0.018 RESID 4 (K): CB 32.767 32.767 32.797 -0.030 RESID 4 (K): H 8.027 8.027 8.128 -0.101 RESID 5 (L): N 122.314 122.314 119.525 2.789 RESID 5 (L): HA 4.060 4.060 3.952 0.108 RESID 5 (L): C 177.167 177.167 175.707 1.460 RESID 5 (L): CA 55.289 55.289 55.092 0.197 RESID 5 (L): CB 42.015 42.015 40.925 1.090 RESID 5 (L): H 7.919 7.919 7.659 0.260 RESID 6 (I): N 122.789 122.789 119.741 3.048 RESID 6 (I): HA 3.865 3.865 3.908 -0.043 RESID 6 (I): C 176.231 176.231 176.093 0.138 RESID 6 (I): CA 61.390 61.390 61.651 -0.261 RESID 6 (I): CB 37.859 37.859 38.373 -0.514 RESID 6 (I): H 7.998 7.998 7.657 0.341 RESID 7 (L): N 125.831 125.831 130.653 -4.822 RESID 7 (L): HA 4.180 4.180 4.395 -0.215 RESID 7 (L): C 177.079 177.079 176.264 0.815 RESID 7 (L): CA 55.056 55.056 55.035 0.021 RESID 7 (L): CB 42.718 42.718 41.890 0.828 RESID 7 (L): H 8.099 8.099 8.314 -0.215 RESID 8 (N): N 118.052 118.052 120.906 -2.854 RESID 8 (N): HA 4.474 4.474 4.901 -0.427 RESID 8 (N): C 175.250 175.250 175.118 0.132 RESID 8 (N): CA 52.483 52.483 52.352 0.131 RESID 8 (N): CB 38.877 38.877 42.002 -3.125 RESID 8 (N): H 8.058 8.058 8.247 -0.189 RESID 9 (L): N 121.908 121.908 118.773 3.135 RESID 9 (L): HA 3.652 3.652 4.501 -0.849 RESID 9 (L): C 177.065 177.065 177.845 -0.780 RESID 9 (L): CA 58.524 58.524 57.153 1.371 RESID 9 (L): CB 41.950 41.950 42.218 -0.268 RESID 9 (L): H 8.251 8.251 8.470 -0.219 RESID 10 (K): N 118.870 118.870 120.441 -1.571 RESID 10 (K): HA 3.660 3.660 3.848 -0.188 RESID 10 (K): C 178.689 178.689 178.357 0.332 RESID 10 (K): CA 59.800 59.800 60.231 -0.431 RESID 10 (K): CB 32.269 32.269 31.297 0.972 RESID 10 (K): H 7.940 7.940 8.584 -0.644 RESID 11 (Q): N 117.959 117.959 117.576 0.383 RESID 11 (Q): HA 3.897 3.897 4.019 -0.122 RESID 11 (Q): C 179.084 179.084 178.284 0.800 RESID 11 (Q): CA 59.185 59.185 58.515 0.670 RESID 11 (Q): CB 29.471 29.471 28.102 1.369 RESID 11 (Q): H 7.549 7.549 8.416 -0.867 RESID 12 (A): N 122.975 122.975 122.072 0.903 RESID 12 (A): HA 3.903 3.903 3.523 0.380 RESID 12 (A): C 179.596 179.596 178.696 0.900 RESID 12 (A): CA 55.423 55.423 54.082 1.341 RESID 12 (A): CB 18.216 18.216 18.275 -0.059 RESID 12 (A): H 8.363 8.363 8.605 -0.242 RESID 13 (K): N 116.930 116.930 119.618 -2.688 RESID 13 (K): HA 3.337 3.337 4.002 -0.665 RESID 13 (K): C 177.621 177.621 178.460 -0.839 RESID 13 (K): CA 60.687 60.687 59.326 1.361 RESID 13 (K): CB 32.883 32.883 31.913 0.970 RESID 13 (K): H 8.097 8.097 7.797 0.300 RESID 14 (E): N 116.977 116.977 118.542 -1.565 RESID 14 (E): HA 3.714 3.714 4.080 -0.366 RESID 14 (E): C 180.065 180.065 178.694 1.371 RESID 14 (E): CA 59.584 59.584 59.244 0.340 RESID 14 (E): CB 29.189 29.189 29.072 0.117 RESID 14 (E): H 7.582 7.582 8.487 -0.905 RESID 15 (E): N 119.464 119.464 120.040 -0.576 RESID 15 (E): HA 3.909 3.909 3.796 0.113 RESID 15 (E): C 178.367 178.367 178.672 -0.305 RESID 15 (E): CA 58.599 58.599 59.108 -0.508 RESID 15 (E): CB 29.035 29.035 28.442 0.593 RESID 15 (E): H 8.313 8.313 7.359 0.954 RESID 16 (A): N 122.073 122.073 121.369 0.704 RESID 16 (A): HA 3.778 3.778 4.043 -0.265 RESID 16 (A): C 179.245 179.245 179.416 -0.171 RESID 16 (A): CA 55.332 55.332 55.108 0.225 RESID 16 (A): CB 18.756 18.756 18.568 0.188 RESID 16 (A): H 8.427 8.427 7.518 0.909 RESID 17 (I): N 117.151 117.151 119.612 -2.461 RESID 17 (I): HA 3.099 3.099 3.532 -0.433 RESID 17 (I): C 177.196 177.196 177.986 -0.790 RESID 17 (I): CA 65.069 65.069 65.891 -0.822 RESID 17 (I): CB 36.634 36.634 37.773 -1.139 RESID 17 (I): H 8.177 8.177 7.675 0.502 RESID 18 (K): N 119.317 119.317 119.755 -0.438 RESID 18 (K): HA 3.669 3.669 3.896 -0.227 RESID 18 (K): C 178.279 178.279 179.133 -0.854 RESID 18 (K): CA 59.975 59.975 60.004 -0.029 RESID 18 (K): CB 32.015 32.015 32.310 -0.295 RESID 18 (K): H 7.525 7.525 8.354 -0.829 RESID 19 (E): N 119.267 119.267 119.187 0.080 RESID 19 (E): HA 3.925 3.925 4.054 -0.129 RESID 19 (E): C 178.104 178.104 179.300 -1.196 RESID 19 (E): CA 58.905 58.905 59.026 -0.121 RESID 19 (E): CB 28.531 28.531 29.574 -1.043 RESID 19 (E): H 8.226 8.226 7.634 0.592 RESID 20 (L): N 120.447 120.447 120.500 -0.053 RESID 20 (L): HA 3.923 3.923 4.160 -0.237 RESID 20 (L): C 179.991 179.991 179.571 0.420 RESID 20 (L): CA 58.102 58.102 58.270 -0.168 RESID 20 (L): CB 40.825 40.825 42.184 -1.359 RESID 20 (L): H 8.018 8.018 8.736 -0.718 RESID 21 (V): N 124.479 124.479 118.793 5.686 RESID 21 (V): HA 3.818 3.818 3.750 0.068 RESID 21 (V): C 177.431 177.431 177.355 0.076 RESID 21 (V): CA 66.379 66.379 65.156 1.223 RESID 21 (V): CB 31.987 31.987 30.904 1.083 RESID 21 (V): H 9.048 9.048 8.021 1.027 RESID 22 (D): N 121.941 121.941 118.770 3.171 RESID 22 (D): HA 3.944 3.944 4.497 -0.553 RESID 22 (D): C 179.713 179.713 175.733 3.980 RESID 22 (D): CA 57.116 57.116 55.383 1.733 RESID 22 (D): CB 39.500 39.500 41.875 -2.375 RESID 22 (D): H 8.077 8.077 7.815 0.262 RESID 23 (A): N 116.831 116.831 120.701 -3.870 RESID 23 (A): HA 4.180 4.180 4.524 -0.344 RESID 23 (A): C 177.855 177.855 176.377 1.478 RESID 23 (A): CA 52.301 52.301 51.217 1.084 RESID 23 (A): CB 18.990 18.990 21.737 -2.747 RESID 23 (A): H 6.897 6.897 6.983 -0.086 RESID 24 (G): N 107.830 107.830 108.489 -0.659 RESID 24 (G): C 174.665 174.665 173.956 0.709 RESID 24 (G): CA 45.811 45.811 46.440 -0.629 RESID 24 (G): H 8.002 8.002 8.489 -0.487 RESID 25 (T): N 117.914 117.914 118.460 -0.546 RESID 25 (T): HA 3.818 3.818 4.593 -0.775 RESID 25 (T): C 173.187 173.187 173.501 -0.314 RESID 25 (T): CA 64.001 64.001 60.413 3.588 RESID 25 (T): CB 69.674 69.674 70.640 -0.966 RESID 25 (T): H 7.784 7.784 8.053 -0.269 RESID 26 (A): N 128.480 128.480 124.115 4.365 RESID 26 (A): HA 3.997 3.997 4.791 -0.794 RESID 26 (A): C 177.884 177.884 177.466 0.418 RESID 26 (A): CA 53.109 53.109 51.351 1.758 RESID 26 (A): CB 18.868 18.868 20.060 -1.192 RESID 26 (A): H 8.749 8.749 8.926 -0.177 RESID 27 (E): N 120.909 120.909 125.270 -4.361 RESID 27 (E): HA 2.239 2.239 3.465 -1.226 RESID 27 (E): C 178.631 178.631 177.041 1.590 RESID 27 (E): CA 57.838 57.838 59.814 -1.976 RESID 27 (E): CB 28.918 28.918 28.446 0.472 RESID 27 (E): H 8.150 8.150 9.029 -0.879 RESID 28 (K): N 117.447 117.447 117.019 0.428 RESID 28 (K): HA 3.789 3.789 3.758 0.031 RESID 28 (K): C 177.211 177.211 178.836 -1.625 RESID 28 (K): CA 58.090 58.090 58.190 -0.100 RESID 28 (K): CB 30.996 30.996 31.042 -0.046 RESID 28 (K): H 7.989 7.989 8.051 -0.062 RESID 29 (Y): N 116.462 116.462 119.016 -2.554 RESID 29 (Y): HA 4.387 4.387 4.138 0.249 RESID 29 (Y): C 177.313 177.313 177.858 -0.545 RESID 29 (Y): CA 59.358 59.358 61.233 -1.875 RESID 29 (Y): CB 38.456 38.456 37.384 1.072 RESID 29 (Y): H 7.273 7.273 8.094 -0.821 RESID 30 (F): N 119.334 119.334 117.145 2.189 RESID 30 (F): HA 4.080 4.080 4.294 -0.214 RESID 30 (F): C 178.762 178.762 177.240 1.522 RESID 30 (F): CA 58.572 58.572 59.011 -0.439 RESID 30 (F): CB 42.121 42.121 37.807 4.314 RESID 30 (F): H 7.991 7.991 7.535 0.456 RESID 31 (K): N 118.612 118.612 120.390 -1.778 RESID 31 (K): HA 3.904 3.904 4.284 -0.380 RESID 31 (K): C 177.694 177.694 178.946 -1.252 RESID 31 (K): CA 58.620 58.620 59.032 -0.412 RESID 31 (K): CB 31.552 31.552 32.368 -0.816 RESID 31 (K): H 7.916 7.916 7.246 0.670 RESID 32 (L): N 117.737 117.737 119.879 -2.142 RESID 32 (L): HA 3.765 3.765 4.051 -0.285 RESID 32 (L): C 177.021 177.021 178.826 -1.805 RESID 32 (L): CA 57.341 57.341 57.735 -0.394 RESID 32 (L): CB 41.417 41.417 42.474 -1.057 RESID 32 (L): H 7.316 7.316 7.516 -0.200 RESID 33 (I): N 119.064 119.064 114.847 4.217 RESID 33 (I): HA 3.652 3.652 3.921 -0.269 RESID 33 (I): C 177.489 177.489 177.965 -0.476 RESID 33 (I): CA 61.785 61.785 63.997 -2.212 RESID 33 (I): CB 35.702 35.702 37.367 -1.665 RESID 33 (I): H 7.620 7.620 8.170 -0.550 RESID 34 (A): N 119.319 119.319 121.686 -2.367 RESID 34 (A): HA 3.780 3.780 3.997 -0.217 RESID 34 (A): C 179.128 179.128 178.386 0.742 RESID 34 (A): CA 54.852 54.852 54.868 -0.016 RESID 34 (A): CB 18.250 18.250 18.173 0.077 RESID 34 (A): H 7.594 7.594 7.885 -0.291 RESID 35 (N): N 112.212 112.212 116.388 -4.176 RESID 35 (N): HA 4.493 4.493 4.625 -0.132 RESID 35 (N): C 175.265 175.265 175.385 -0.120 RESID 35 (N): CA 52.596 52.596 53.701 -1.105 RESID 35 (N): CB 38.907 38.907 39.313 -0.406 RESID 35 (N): H 7.264 7.264 7.863 -0.599 RESID 36 (A): N 124.435 124.435 123.419 1.016 RESID 36 (A): HA 4.009 4.009 4.296 -0.287 RESID 36 (A): C 177.826 177.826 177.204 0.622 RESID 36 (A): CA 53.137 53.137 52.645 0.492 RESID 36 (A): CB 19.517 19.517 19.507 0.010 RESID 36 (A): H 7.270 7.270 7.638 -0.368 RESID 37 (K): N 116.671 116.671 121.231 -4.560 RESID 37 (K): HA 4.173 4.173 4.213 -0.040 RESID 37 (K): C 176.772 176.772 176.375 0.397 RESID 37 (K): CA 56.537 56.537 57.248 -0.711 RESID 37 (K): CB 34.899 34.899 32.757 2.142 RESID 37 (K): H 8.682 8.682 8.645 0.037 RESID 38 (T): N 106.220 106.220 111.816 -5.596 RESID 38 (T): HA 4.541 4.541 4.559 -0.018 RESID 38 (T): C 173.816 173.816 175.516 -1.700 RESID 38 (T): CA 58.209 58.209 60.800 -2.591 RESID 38 (T): CB 72.726 72.726 70.703 2.023 RESID 38 (T): H 7.232 7.232 7.472 -0.240 RESID 39 (V): N 122.896 122.896 122.889 0.007 RESID 39 (V): HA 2.878 2.878 3.930 -1.052 RESID 39 (V): C 176.655 176.655 177.645 -0.990 RESID 39 (V): CA 67.118 67.118 65.000 2.118 RESID 39 (V): CB 31.260 31.260 31.259 0.001 RESID 39 (V): H 8.835 8.835 8.736 0.099 RESID 40 (E): N 117.945 117.945 120.744 -2.799 RESID 40 (E): HA 3.782 3.782 4.099 -0.317 RESID 40 (E): C 179.362 179.362 179.212 0.150 RESID 40 (E): CA 59.924 59.924 60.332 -0.408 RESID 40 (E): CB 28.256 28.256 28.633 -0.377 RESID 40 (E): H 8.735 8.735 9.089 -0.354 RESID 41 (G): N 108.576 108.576 107.095 1.481 RESID 41 (G): C 176.275 176.275 175.666 0.609 RESID 41 (G): CA 46.305 46.305 46.928 -0.624 RESID 41 (G): H 8.019 8.019 7.772 0.247 RESID 42 (V): N 122.823 122.823 122.681 0.142 RESID 42 (V): HA 3.743 3.743 3.879 -0.136 RESID 42 (V): C 177.211 177.211 177.879 -0.668 RESID 42 (V): CA 67.317 67.317 66.625 0.692 RESID 42 (V): CB 30.233 30.233 31.682 -1.449 RESID 42 (V): H 7.705 7.705 7.699 0.006 RESID 43 (W): N 119.439 119.439 118.532 0.907 RESID 43 (W): HA 4.312 4.312 4.383 -0.071 RESID 43 (W): C 178.879 178.879 178.849 0.030 RESID 43 (W): CA 59.233 59.233 61.554 -2.321 RESID 43 (W): CB 28.803 28.803 29.008 -0.205 RESID 43 (W): H 7.497 7.497 9.032 -1.535 RESID 44 (T): N 115.130 115.130 114.279 0.851 RESID 44 (T): HA 3.877 3.877 3.968 -0.091 RESID 44 (T): C 177.299 177.299 176.628 0.671 RESID 44 (T): CA 66.178 66.178 65.842 0.336 RESID 44 (T): CB 68.938 68.938 68.338 0.600 RESID 44 (T): H 8.278 8.278 7.734 0.544 RESID 45 (L): N 123.159 123.159 123.042 0.117 RESID 45 (L): HA 3.939 3.939 3.968 -0.029 RESID 45 (L): C 178.235 178.235 178.579 -0.344 RESID 45 (L): CA 57.647 57.647 58.530 -0.883 RESID 45 (L): CB 42.308 42.308 41.878 0.430 RESID 45 (L): H 7.835 7.835 7.831 0.004 RESID 46 (K): N 119.348 119.348 118.785 0.563 RESID 46 (K): HA 3.520 3.520 3.864 -0.344 RESID 46 (K): C 177.518 177.518 178.523 -1.005 RESID 46 (K): CA 60.558 60.558 59.469 1.089 RESID 46 (K): CB 30.225 30.225 31.627 -1.401 RESID 46 (K): H 8.521 8.521 7.891 0.630 RESID 47 (D): N 117.390 117.390 118.333 -0.943 RESID 47 (D): HA 3.736 3.736 4.421 -0.685 RESID 47 (D): C 178.689 178.689 178.248 0.441 RESID 47 (D): CA 57.139 57.139 57.661 -0.522 RESID 47 (D): CB 39.796 39.796 40.627 -0.831 RESID 47 (D): H 7.450 7.450 7.855 -0.405 RESID 48 (E): N 121.902 121.902 117.709 4.193 RESID 48 (E): HA 3.760 3.760 4.100 -0.340 RESID 48 (E): C 179.201 179.201 178.654 0.547 RESID 48 (E): CA 59.072 59.072 58.685 0.387 RESID 48 (E): CB 29.661 29.661 29.463 0.198 RESID 48 (E): H 7.732 7.732 7.549 0.183 RESID 49 (I): N 120.605 120.605 118.779 1.826 RESID 49 (I): HA 3.580 3.580 4.217 -0.637 RESID 49 (I): C 178.704 178.704 177.601 1.103 RESID 49 (I): CA 64.001 64.001 62.336 1.665 RESID 49 (I): CB 37.963 37.963 36.982 0.981 RESID 49 (I): H 8.551 8.551 7.989 0.562 RESID 50 (K): N 119.061 119.061 119.080 -0.019 RESID 50 (K): HA 3.709 3.709 4.252 -0.543 RESID 50 (K): C 177.753 177.753 177.988 -0.235 RESID 50 (K): CA 59.664 59.664 58.356 1.308 RESID 50 (K): CB 32.153 32.153 33.105 -0.952 RESID 50 (K): H 7.567 7.567 7.555 0.012 RESID 51 (T): N 109.727 109.727 112.104 -2.377 RESID 51 (T): HA 4.148 4.148 4.360 -0.212 RESID 51 (T): C 175.440 175.440 175.587 -0.147 RESID 51 (T): CA 63.347 63.347 62.633 0.714 RESID 51 (T): CB 69.707 69.707 69.733 -0.026 RESID 51 (T): H 7.426 7.426 7.615 -0.189 RESID 52 (F): N 120.966 120.966 118.014 2.952 RESID 52 (F): HA 4.508 4.508 4.146 0.362 RESID 52 (F): C 176.816 176.816 174.894 1.922 RESID 52 (F): CA 56.960 56.960 59.335 -2.375 RESID 52 (F): CB 37.524 37.524 37.299 0.225 RESID 52 (F): H 7.446 7.446 8.605 -1.159 RESID 53 (T): N 114.357 114.357 112.097 2.260 RESID 53 (T): HA 4.223 4.223 4.087 0.136 RESID 53 (T): C 180.987 180.987 174.176 6.811 RESID 53 (T): CA 58.214 58.214 63.539 -5.325 RESID 53 (T): CB 70.157 70.157 69.458 0.699 RESID 53 (T): H 7.953 7.953 7.766 0.187 RESID 54 (V): N 122.097 122.097 117.707 4.390 RESID 54 (V): HA 4.102 4.102 4.339 -0.237 RESID 54 (V): C 179.509 179.509 175.216 4.293 RESID 54 (V): CA 62.553 62.553 62.408 0.145 RESID 54 (V): CB 32.722 32.722 32.997 -0.275 RESID 54 (V): H 8.045 8.045 8.321 -0.276 RESID 55 (T): N 118.590 118.590 113.166 5.424 RESID 55 (T): HA 4.235 4.235 4.410 -0.175 RESID 55 (T): CA 61.732 61.732 62.076 -0.344 RESID 55 (T): CB 69.869 69.869 70.041 -0.172 RESID 55 (T): H 8.209 8.209 8.053 0.156 N HA C CA CB H RESID 3 (Y): 4.783 -0.213 0.065 -0.549 1.001 -0.127 RESID 4 (K): 4.748 -0.341 -0.273 -0.018 -0.030 -0.101 RESID 5 (L): 2.789 0.108 1.460 0.197 1.090 0.260 RESID 6 (I): 3.048 -0.043 0.138 -0.261 -0.514 0.341 RESID 7 (L): -4.822 -0.215 0.815 0.021 0.828 -0.215 RESID 8 (N): -2.854 -0.427 0.132 0.131 -3.125 -0.189 RESID 9 (L): 3.135 -0.849 -0.780 1.371 -0.268 -0.219 RESID 10 (K): -1.571 -0.188 0.332 -0.431 0.972 -0.644 RESID 11 (Q): 0.383 -0.122 0.800 0.670 1.369 -0.867 RESID 12 (A): 0.903 0.380 0.900 1.341 -0.059 -0.242 RESID 13 (K): -2.688 -0.665 -0.839 1.361 0.970 0.300 RESID 14 (E): -1.565 -0.366 1.371 0.340 0.117 -0.905 RESID 15 (E): -0.576 0.113 -0.305 -0.508 0.593 0.954 RESID 16 (A): 0.704 -0.265 -0.171 0.225 0.188 0.909 RESID 17 (I): -2.461 -0.433 -0.790 -0.822 -1.139 0.502 RESID 18 (K): -0.438 -0.227 -0.854 -0.029 -0.295 -0.829 RESID 19 (E): 0.080 -0.129 -1.196 -0.121 -1.043 0.592 RESID 20 (L): -0.053 -0.237 0.420 -0.168 -1.359 -0.718 RESID 21 (V): 5.686 0.068 0.076 1.223 1.083 1.027 RESID 22 (D): 3.171 -0.553 3.980 1.733 -2.375 0.262 RESID 23 (A): -3.870 -0.344 1.478 1.084 -2.747 -0.086 RESID 24 (G): -0.659 ----- 0.709 -0.629 ----- -0.487 RESID 25 (T): -0.546 -0.775 -0.314 3.588 -0.966 -0.269 RESID 26 (A): 4.365 -0.794 0.418 1.758 -1.192 -0.177 RESID 27 (E): -4.361 -1.226 1.590 -1.976 0.472 -0.879 RESID 28 (K): 0.428 0.031 -1.625 -0.100 -0.046 -0.062 RESID 29 (Y): -2.554 0.249 -0.545 -1.875 1.072 -0.821 RESID 30 (F): 2.189 -0.214 1.522 -0.439 4.314 0.456 RESID 31 (K): -1.778 -0.380 -1.252 -0.412 -0.816 0.670 RESID 32 (L): -2.142 -0.285 -1.805 -0.394 -1.057 -0.200 RESID 33 (I): 4.217 -0.269 -0.476 -2.212 -1.665 -0.550 RESID 34 (A): -2.367 -0.217 0.742 -0.016 0.077 -0.291 RESID 35 (N): -4.176 -0.132 -0.120 -1.105 -0.406 -0.599 RESID 36 (A): 1.016 -0.287 0.622 0.492 0.010 -0.368 RESID 37 (K): -4.560 -0.040 0.397 -0.711 2.142 0.037 RESID 38 (T): -5.596 -0.018 -1.700 -2.591 2.023 -0.240 RESID 39 (V): 0.007 -1.052 -0.990 2.118 0.001 0.099 RESID 40 (E): -2.799 -0.317 0.150 -0.408 -0.377 -0.354 RESID 41 (G): 1.481 ----- 0.609 -0.624 ----- 0.247 RESID 42 (V): 0.142 -0.136 -0.668 0.692 -1.449 0.006 RESID 43 (W): 0.907 -0.071 0.030 -2.321 -0.205 -1.535 RESID 44 (T): 0.851 -0.091 0.671 0.336 0.600 0.544 RESID 45 (L): 0.117 -0.029 -0.344 -0.883 0.430 0.004 RESID 46 (K): 0.563 -0.344 -1.005 1.089 -1.401 0.630 RESID 47 (D): -0.943 -0.685 0.441 -0.522 -0.831 -0.405 RESID 48 (E): 4.193 -0.340 0.547 0.387 0.198 0.183 RESID 49 (I): 1.826 -0.637 1.103 1.665 0.981 0.562 RESID 50 (K): -0.019 -0.543 -0.235 1.308 -0.952 0.012 RESID 51 (T): -2.377 -0.212 -0.147 0.714 -0.026 -0.189 RESID 52 (F): 2.952 0.362 1.922 -2.375 0.225 -1.159 RESID 53 (T): 2.260 0.136 6.811 -5.325 0.699 0.187 RESID 54 (V): 4.390 -0.237 4.293 0.145 -0.275 -0.276 RESID 55 (T): 5.424 -0.175 ----- -0.344 -0.172 0.156 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 54 Average Difference: -0.404 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 52 Average Difference: 0.262 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.510 ppm Count: 53 Average Difference: -0.359 +/- 1.481 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 54 Average Difference: 0.088 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 52 Average Difference: 0.052 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 54 Average Difference: 0.095 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 116.843 11.797 RESID 2 (T): HA 4.125 4.125 4.595 -0.470 RESID 2 (T): C 173.743 173.743 173.776 -0.033 RESID 2 (T): CA 61.651 61.651 62.062 -0.411 RESID 2 (T): CB 69.626 69.626 69.195 0.431 RESID 2 (T): H 7.994 7.994 8.000 -0.006 RESID 3 (Y): N 124.112 124.112 122.295 1.817 RESID 3 (Y): HA 4.182 4.182 4.405 -0.223 RESID 3 (Y): C 175.675 175.675 176.706 -1.031 RESID 3 (Y): CA 58.300 58.300 57.120 1.180 RESID 3 (Y): CB 38.518 38.518 38.974 -0.456 RESID 3 (Y): H 8.325 8.325 7.900 0.425 RESID 4 (K): N 122.769 122.769 119.414 3.355 RESID 4 (K): HA 3.883 3.883 4.133 -0.250 RESID 4 (K): C 175.923 175.923 176.387 -0.464 RESID 4 (K): CA 56.423 56.423 56.804 -0.381 RESID 4 (K): CB 32.767 32.767 32.662 0.105 RESID 4 (K): H 8.027 8.027 8.441 -0.414 RESID 5 (L): N 122.314 122.314 121.385 0.929 RESID 5 (L): HA 4.060 4.060 4.197 -0.137 RESID 5 (L): C 177.167 177.167 177.194 -0.027 RESID 5 (L): CA 55.289 55.289 55.524 -0.235 RESID 5 (L): CB 42.015 42.015 40.001 2.014 RESID 5 (L): H 7.919 7.919 8.638 -0.719 RESID 6 (I): N 122.789 122.789 127.293 -4.504 RESID 6 (I): HA 3.865 3.865 4.072 -0.207 RESID 6 (I): C 176.231 176.231 174.328 1.903 RESID 6 (I): CA 61.390 61.390 60.025 1.365 RESID 6 (I): CB 37.859 37.859 36.636 1.223 RESID 6 (I): H 7.998 7.998 8.349 -0.351 RESID 7 (L): N 125.831 125.831 126.262 -0.431 RESID 7 (L): HA 4.180 4.180 4.672 -0.492 RESID 7 (L): C 177.079 177.079 175.701 1.378 RESID 7 (L): CA 55.056 55.056 54.655 0.401 RESID 7 (L): CB 42.718 42.718 42.007 0.711 RESID 7 (L): H 8.099 8.099 7.981 0.118 RESID 8 (N): N 118.052 118.052 121.851 -3.799 RESID 8 (N): HA 4.474 4.474 5.078 -0.604 RESID 8 (N): C 175.250 175.250 175.208 0.042 RESID 8 (N): CA 52.483 52.483 52.066 0.417 RESID 8 (N): CB 38.877 38.877 41.814 -2.937 RESID 8 (N): H 8.058 8.058 8.167 -0.109 RESID 9 (L): N 121.908 121.908 119.755 2.153 RESID 9 (L): HA 3.652 3.652 4.525 -0.873 RESID 9 (L): C 177.065 177.065 178.058 -0.993 RESID 9 (L): CA 58.524 58.524 57.664 0.860 RESID 9 (L): CB 41.950 41.950 42.124 -0.174 RESID 9 (L): H 8.251 8.251 8.415 -0.164 RESID 10 (K): N 118.870 118.870 120.878 -2.008 RESID 10 (K): HA 3.660 3.660 3.968 -0.308 RESID 10 (K): C 178.689 178.689 178.384 0.305 RESID 10 (K): CA 59.800 59.800 60.201 -0.401 RESID 10 (K): CB 32.269 32.269 31.189 1.080 RESID 10 (K): H 7.940 7.940 8.573 -0.633 RESID 11 (Q): N 117.959 117.959 116.115 1.844 RESID 11 (Q): HA 3.897 3.897 4.164 -0.267 RESID 11 (Q): C 179.084 179.084 177.921 1.163 RESID 11 (Q): CA 59.185 59.185 58.681 0.504 RESID 11 (Q): CB 29.471 29.471 28.023 1.448 RESID 11 (Q): H 7.549 7.549 8.671 -1.122 RESID 12 (A): N 122.975 122.975 122.342 0.633 RESID 12 (A): HA 3.903 3.903 3.533 0.370 RESID 12 (A): C 179.596 179.596 178.825 0.771 RESID 12 (A): CA 55.423 55.423 54.028 1.395 RESID 12 (A): CB 18.216 18.216 18.183 0.033 RESID 12 (A): H 8.363 8.363 8.164 0.199 RESID 13 (K): N 116.930 116.930 120.319 -3.389 RESID 13 (K): HA 3.337 3.337 4.030 -0.693 RESID 13 (K): C 177.621 177.621 178.490 -0.869 RESID 13 (K): CA 60.687 60.687 59.263 1.424 RESID 13 (K): CB 32.883 32.883 32.031 0.853 RESID 13 (K): H 8.097 8.097 8.233 -0.136 RESID 14 (E): N 116.977 116.977 118.099 -1.122 RESID 14 (E): HA 3.714 3.714 4.099 -0.385 RESID 14 (E): C 180.065 180.065 178.457 1.608 RESID 14 (E): CA 59.584 59.584 59.015 0.569 RESID 14 (E): CB 29.189 29.189 29.028 0.161 RESID 14 (E): H 7.582 7.582 8.174 -0.592 RESID 15 (E): N 119.464 119.464 120.395 -0.931 RESID 15 (E): HA 3.909 3.909 3.763 0.146 RESID 15 (E): C 178.367 178.367 178.757 -0.390 RESID 15 (E): CA 58.599 58.599 58.935 -0.336 RESID 15 (E): CB 29.035 29.035 28.497 0.538 RESID 15 (E): H 8.313 8.313 7.430 0.883 RESID 16 (A): N 122.073 122.073 121.037 1.036 RESID 16 (A): HA 3.778 3.778 4.071 -0.293 RESID 16 (A): C 179.245 179.245 179.425 -0.180 RESID 16 (A): CA 55.332 55.332 55.074 0.258 RESID 16 (A): CB 18.756 18.756 18.629 0.127 RESID 16 (A): H 8.427 8.427 7.552 0.875 RESID 17 (I): N 117.151 117.151 119.703 -2.552 RESID 17 (I): HA 3.099 3.099 3.549 -0.450 RESID 17 (I): C 177.196 177.196 178.014 -0.818 RESID 17 (I): CA 65.069 65.069 65.613 -0.544 RESID 17 (I): CB 36.634 36.634 37.694 -1.060 RESID 17 (I): H 8.177 8.177 7.579 0.598 RESID 18 (K): N 119.317 119.317 119.371 -0.054 RESID 18 (K): HA 3.669 3.669 3.843 -0.174 RESID 18 (K): C 178.279 178.279 179.038 -0.759 RESID 18 (K): CA 59.975 59.975 59.881 0.094 RESID 18 (K): CB 32.015 32.015 32.416 -0.401 RESID 18 (K): H 7.525 7.525 8.448 -0.923 RESID 19 (E): N 119.267 119.267 119.042 0.225 RESID 19 (E): HA 3.925 3.925 4.088 -0.163 RESID 19 (E): C 178.104 178.104 179.259 -1.155 RESID 19 (E): CA 58.905 58.905 58.926 -0.021 RESID 19 (E): CB 28.531 28.531 29.593 -1.062 RESID 19 (E): H 8.226 8.226 7.643 0.583 RESID 20 (L): N 120.447 120.447 121.069 -0.622 RESID 20 (L): HA 3.923 3.923 4.184 -0.261 RESID 20 (L): C 179.991 179.991 178.832 1.159 RESID 20 (L): CA 58.102 58.102 58.165 -0.063 RESID 20 (L): CB 40.825 40.825 42.065 -1.240 RESID 20 (L): H 8.018 8.018 8.649 -0.631 RESID 21 (V): N 124.479 124.479 117.865 6.614 RESID 21 (V): HA 3.818 3.818 3.803 0.015 RESID 21 (V): C 177.431 177.431 177.750 -0.319 RESID 21 (V): CA 66.379 66.379 65.900 0.479 RESID 21 (V): CB 31.987 31.987 31.366 0.621 RESID 21 (V): H 9.048 9.048 7.974 1.074 RESID 22 (D): N 121.941 121.941 119.572 2.369 RESID 22 (D): HA 3.944 3.944 4.518 -0.574 RESID 22 (D): C 179.713 179.713 175.836 3.877 RESID 22 (D): CA 57.116 57.116 55.805 1.311 RESID 22 (D): CB 39.500 39.500 41.499 -2.000 RESID 22 (D): H 8.077 8.077 7.714 0.363 RESID 23 (A): N 116.831 116.831 120.229 -3.398 RESID 23 (A): HA 4.180 4.180 4.620 -0.440 RESID 23 (A): C 177.855 177.855 177.252 0.603 RESID 23 (A): CA 52.301 52.301 50.916 1.385 RESID 23 (A): CB 18.990 18.990 21.476 -2.486 RESID 23 (A): H 6.897 6.897 7.297 -0.400 RESID 24 (G): N 107.830 107.830 109.576 -1.746 RESID 24 (G): C 174.665 174.665 174.082 0.583 RESID 24 (G): CA 45.811 45.811 45.677 0.134 RESID 24 (G): H 8.002 8.002 8.708 -0.706 RESID 25 (T): N 117.914 117.914 117.058 0.856 RESID 25 (T): HA 3.818 3.818 4.637 -0.819 RESID 25 (T): C 173.187 173.187 173.963 -0.776 RESID 25 (T): CA 64.001 64.001 60.399 3.602 RESID 25 (T): CB 69.674 69.674 70.499 -0.825 RESID 25 (T): H 7.784 7.784 8.392 -0.608 RESID 26 (A): N 128.480 128.480 122.712 5.768 RESID 26 (A): HA 3.997 3.997 4.763 -0.766 RESID 26 (A): C 177.884 177.884 177.631 0.253 RESID 26 (A): CA 53.109 53.109 50.964 2.145 RESID 26 (A): CB 18.868 18.868 20.837 -1.969 RESID 26 (A): H 8.749 8.749 8.717 0.032 RESID 27 (E): N 120.909 120.909 124.407 -3.498 RESID 27 (E): HA 2.239 2.239 3.385 -1.146 RESID 27 (E): C 178.631 178.631 176.670 1.961 RESID 27 (E): CA 57.838 57.838 58.968 -1.130 RESID 27 (E): CB 28.918 28.918 28.549 0.369 RESID 27 (E): H 8.150 8.150 8.904 -0.754 RESID 28 (K): N 117.447 117.447 117.303 0.144 RESID 28 (K): HA 3.789 3.789 3.745 0.044 RESID 28 (K): C 177.211 177.211 178.638 -1.427 RESID 28 (K): CA 58.090 58.090 57.957 0.133 RESID 28 (K): CB 30.996 30.996 30.736 0.260 RESID 28 (K): H 7.989 7.989 8.165 -0.176 RESID 29 (Y): N 116.462 116.462 118.289 -1.827 RESID 29 (Y): HA 4.387 4.387 4.197 0.190 RESID 29 (Y): C 177.313 177.313 177.846 -0.533 RESID 29 (Y): CA 59.358 59.358 60.582 -1.224 RESID 29 (Y): CB 38.456 38.456 37.766 0.690 RESID 29 (Y): H 7.273 7.273 7.359 -0.086 RESID 30 (F): N 119.334 119.334 118.106 1.228 RESID 30 (F): HA 4.080 4.080 4.380 -0.300 RESID 30 (F): C 178.762 178.762 176.832 1.930 RESID 30 (F): CA 58.572 58.572 58.719 -0.147 RESID 30 (F): CB 42.121 42.121 37.736 4.385 RESID 30 (F): H 7.991 7.991 7.608 0.383 RESID 31 (K): N 118.612 118.612 120.372 -1.760 RESID 31 (K): HA 3.904 3.904 4.341 -0.437 RESID 31 (K): C 177.694 177.694 178.731 -1.037 RESID 31 (K): CA 58.620 58.620 58.525 0.095 RESID 31 (K): CB 31.552 31.552 31.594 -0.042 RESID 31 (K): H 7.916 7.916 7.469 0.447 RESID 32 (L): N 117.737 117.737 119.764 -2.027 RESID 32 (L): HA 3.765 3.765 4.116 -0.351 RESID 32 (L): C 177.021 177.021 178.514 -1.493 RESID 32 (L): CA 57.341 57.341 57.384 -0.043 RESID 32 (L): CB 41.417 41.417 42.391 -0.973 RESID 32 (L): H 7.316 7.316 7.441 -0.125 RESID 33 (I): N 119.064 119.064 114.265 4.799 RESID 33 (I): HA 3.652 3.652 4.003 -0.351 RESID 33 (I): C 177.489 177.489 177.906 -0.417 RESID 33 (I): CA 61.785 61.785 63.691 -1.907 RESID 33 (I): CB 35.702 35.702 37.502 -1.800 RESID 33 (I): H 7.620 7.620 7.958 -0.338 RESID 34 (A): N 119.319 119.319 122.104 -2.785 RESID 34 (A): HA 3.780 3.780 4.048 -0.268 RESID 34 (A): C 179.128 179.128 178.582 0.546 RESID 34 (A): CA 54.852 54.852 54.676 0.176 RESID 34 (A): CB 18.250 18.250 18.324 -0.074 RESID 34 (A): H 7.594 7.594 7.895 -0.301 RESID 35 (N): N 112.212 112.212 116.893 -4.681 RESID 35 (N): HA 4.493 4.493 4.672 -0.179 RESID 35 (N): C 175.265 175.265 175.494 -0.229 RESID 35 (N): CA 52.596 52.596 52.941 -0.345 RESID 35 (N): CB 38.907 38.907 39.425 -0.518 RESID 35 (N): H 7.264 7.264 7.843 -0.579 RESID 36 (A): N 124.435 124.435 122.857 1.578 RESID 36 (A): HA 4.009 4.009 4.191 -0.182 RESID 36 (A): C 177.826 177.826 176.610 1.216 RESID 36 (A): CA 53.137 53.137 52.383 0.754 RESID 36 (A): CB 19.517 19.517 19.737 -0.220 RESID 36 (A): H 7.270 7.270 7.549 -0.279 RESID 37 (K): N 116.671 116.671 119.976 -3.305 RESID 37 (K): HA 4.173 4.173 4.360 -0.187 RESID 37 (K): C 176.772 176.772 176.035 0.737 RESID 37 (K): CA 56.537 56.537 56.451 0.086 RESID 37 (K): CB 34.899 34.899 31.930 2.969 RESID 37 (K): H 8.682 8.682 8.371 0.311 RESID 38 (T): N 106.220 106.220 111.787 -5.567 RESID 38 (T): HA 4.541 4.541 4.540 0.001 RESID 38 (T): C 173.816 173.816 174.833 -1.017 RESID 38 (T): CA 58.209 58.209 60.263 -2.054 RESID 38 (T): CB 72.726 72.726 72.166 0.560 RESID 38 (T): H 7.232 7.232 7.431 -0.199 RESID 39 (V): N 122.896 122.896 121.992 0.904 RESID 39 (V): HA 2.878 2.878 3.960 -1.082 RESID 39 (V): C 176.655 176.655 177.104 -0.449 RESID 39 (V): CA 67.118 67.118 65.535 1.583 RESID 39 (V): CB 31.260 31.260 31.200 0.060 RESID 39 (V): H 8.835 8.835 8.679 0.156 RESID 40 (E): N 117.945 117.945 120.262 -2.317 RESID 40 (E): HA 3.782 3.782 4.131 -0.349 RESID 40 (E): C 179.362 179.362 179.220 0.142 RESID 40 (E): CA 59.924 59.924 59.991 -0.067 RESID 40 (E): CB 28.256 28.256 28.725 -0.469 RESID 40 (E): H 8.735 8.735 9.129 -0.394 RESID 41 (G): N 108.576 108.576 107.597 0.979 RESID 41 (G): C 176.275 176.275 175.831 0.444 RESID 41 (G): CA 46.305 46.305 46.964 -0.659 RESID 41 (G): H 8.019 8.019 7.870 0.148 RESID 42 (V): N 122.823 122.823 122.905 -0.082 RESID 42 (V): HA 3.743 3.743 3.772 -0.029 RESID 42 (V): C 177.211 177.211 177.883 -0.672 RESID 42 (V): CA 67.317 67.317 66.336 0.981 RESID 42 (V): CB 30.233 30.233 31.973 -1.740 RESID 42 (V): H 7.705 7.705 7.354 0.351 RESID 43 (W): N 119.439 119.439 118.507 0.932 RESID 43 (W): HA 4.312 4.312 4.373 -0.062 RESID 43 (W): C 178.879 178.879 178.753 0.126 RESID 43 (W): CA 59.233 59.233 61.635 -2.402 RESID 43 (W): CB 28.803 28.803 29.140 -0.338 RESID 43 (W): H 7.497 7.497 9.037 -1.540 RESID 44 (T): N 115.130 115.130 114.308 0.822 RESID 44 (T): HA 3.877 3.877 3.992 -0.115 RESID 44 (T): C 177.299 177.299 176.601 0.698 RESID 44 (T): CA 66.178 66.178 65.828 0.350 RESID 44 (T): CB 68.938 68.938 68.393 0.545 RESID 44 (T): H 8.278 8.278 7.687 0.591 RESID 45 (L): N 123.159 123.159 122.707 0.452 RESID 45 (L): HA 3.939 3.939 3.943 -0.004 RESID 45 (L): C 178.235 178.235 178.593 -0.358 RESID 45 (L): CA 57.647 57.647 58.343 -0.696 RESID 45 (L): CB 42.308 42.308 41.798 0.510 RESID 45 (L): H 7.835 7.835 7.853 -0.018 RESID 46 (K): N 119.348 119.348 119.059 0.289 RESID 46 (K): HA 3.520 3.520 3.883 -0.363 RESID 46 (K): C 177.518 177.518 178.519 -1.001 RESID 46 (K): CA 60.558 60.558 60.022 0.536 RESID 46 (K): CB 30.225 30.225 31.910 -1.685 RESID 46 (K): H 8.521 8.521 7.837 0.684 RESID 47 (D): N 117.390 117.390 118.851 -1.461 RESID 47 (D): HA 3.736 3.736 4.366 -0.630 RESID 47 (D): C 178.689 178.689 178.362 0.327 RESID 47 (D): CA 57.139 57.139 58.287 -1.148 RESID 47 (D): CB 39.796 39.796 40.717 -0.921 RESID 47 (D): H 7.450 7.450 7.854 -0.404 RESID 48 (E): N 121.902 121.902 118.573 3.329 RESID 48 (E): HA 3.760 3.760 4.107 -0.347 RESID 48 (E): C 179.201 179.201 178.525 0.676 RESID 48 (E): CA 59.072 59.072 59.244 -0.172 RESID 48 (E): CB 29.661 29.661 29.576 0.085 RESID 48 (E): H 7.732 7.732 7.579 0.153 RESID 49 (I): N 120.605 120.605 118.304 2.301 RESID 49 (I): HA 3.580 3.580 4.052 -0.472 RESID 49 (I): C 178.704 178.704 177.540 1.164 RESID 49 (I): CA 64.001 64.001 63.283 0.718 RESID 49 (I): CB 37.963 37.963 37.153 0.810 RESID 49 (I): H 8.551 8.551 7.544 1.007 RESID 50 (K): N 119.061 119.061 116.875 2.186 RESID 50 (K): HA 3.709 3.709 4.085 -0.376 RESID 50 (K): C 177.753 177.753 178.537 -0.784 RESID 50 (K): CA 59.664 59.664 58.224 1.440 RESID 50 (K): CB 32.153 32.153 33.107 -0.954 RESID 50 (K): H 7.567 7.567 7.451 0.116 RESID 51 (T): N 109.727 109.727 114.681 -4.954 RESID 51 (T): HA 4.148 4.148 4.214 -0.066 RESID 51 (T): C 175.440 175.440 175.953 -0.513 RESID 51 (T): CA 63.347 63.347 64.753 -1.406 RESID 51 (T): CB 69.707 69.707 69.737 -0.030 RESID 51 (T): H 7.426 7.426 7.711 -0.285 RESID 52 (F): N 120.966 120.966 121.041 -0.075 RESID 52 (F): HA 4.508 4.508 4.605 -0.097 RESID 52 (F): C 176.816 176.816 175.117 1.699 RESID 52 (F): CA 56.960 56.960 58.230 -1.270 RESID 52 (F): CB 37.524 37.524 39.025 -1.501 RESID 52 (F): H 7.446 7.446 8.403 -0.957 RESID 53 (T): N 114.357 114.357 114.846 -0.489 RESID 53 (T): HA 4.223 4.223 3.639 0.584 RESID 53 (T): C 180.987 180.987 174.163 6.824 RESID 53 (T): CA 58.214 58.214 62.912 -4.698 RESID 53 (T): CB 70.157 70.157 69.463 0.694 RESID 53 (T): H 7.953 7.953 7.471 0.482 RESID 54 (V): N 122.097 122.097 117.930 4.167 RESID 54 (V): HA 4.102 4.102 4.400 -0.298 RESID 54 (V): C 179.509 179.509 174.931 4.578 RESID 54 (V): CA 62.553 62.553 60.259 2.294 RESID 54 (V): CB 32.722 32.722 33.282 -0.560 RESID 54 (V): H 8.045 8.045 7.952 0.093 RESID 55 (T): N 118.590 118.590 118.763 -0.173 RESID 55 (T): HA 4.235 4.235 4.601 -0.366 RESID 55 (T): CA 61.732 61.732 61.962 -0.230 RESID 55 (T): CB 69.869 69.869 69.654 0.215 RESID 55 (T): H 8.209 8.209 8.251 -0.042 N HA C CA CB H RESID 3 (Y): 1.817 -0.223 -1.031 1.180 -0.456 0.425 RESID 4 (K): 3.355 -0.250 -0.464 -0.381 0.105 -0.414 RESID 5 (L): 0.929 -0.137 -0.027 -0.235 2.014 -0.719 RESID 6 (I): -4.504 -0.207 1.903 1.365 1.223 -0.351 RESID 7 (L): -0.431 -0.492 1.378 0.401 0.711 0.118 RESID 8 (N): -3.799 -0.604 0.042 0.417 -2.937 -0.109 RESID 9 (L): 2.153 -0.873 -0.993 0.860 -0.174 -0.164 RESID 10 (K): -2.008 -0.308 0.305 -0.401 1.080 -0.633 RESID 11 (Q): 1.844 -0.267 1.163 0.504 1.448 -1.122 RESID 12 (A): 0.633 0.370 0.771 1.395 0.033 0.199 RESID 13 (K): -3.389 -0.693 -0.869 1.424 0.853 -0.136 RESID 14 (E): -1.122 -0.385 1.608 0.569 0.161 -0.592 RESID 15 (E): -0.931 0.146 -0.390 -0.336 0.538 0.883 RESID 16 (A): 1.036 -0.293 -0.180 0.258 0.127 0.875 RESID 17 (I): -2.552 -0.450 -0.818 -0.544 -1.060 0.598 RESID 18 (K): -0.054 -0.174 -0.759 0.094 -0.401 -0.923 RESID 19 (E): 0.225 -0.163 -1.155 -0.021 -1.062 0.583 RESID 20 (L): -0.622 -0.261 1.159 -0.063 -1.240 -0.631 RESID 21 (V): 6.614 0.015 -0.319 0.479 0.621 1.074 RESID 22 (D): 2.369 -0.574 3.877 1.311 -2.000 0.363 RESID 23 (A): -3.398 -0.440 0.603 1.385 -2.486 -0.400 RESID 24 (G): -1.746 ----- 0.583 0.134 ----- -0.706 RESID 25 (T): 0.856 -0.819 -0.776 3.602 -0.825 -0.608 RESID 26 (A): 5.768 -0.766 0.253 2.145 -1.969 0.032 RESID 27 (E): -3.498 -1.146 1.961 -1.130 0.369 -0.754 RESID 28 (K): 0.144 0.044 -1.427 0.133 0.260 -0.176 RESID 29 (Y): -1.827 0.190 -0.533 -1.224 0.690 -0.086 RESID 30 (F): 1.228 -0.300 1.930 -0.147 4.385 0.383 RESID 31 (K): -1.760 -0.437 -1.037 0.095 -0.042 0.447 RESID 32 (L): -2.027 -0.351 -1.493 -0.043 -0.973 -0.125 RESID 33 (I): 4.799 -0.351 -0.417 -1.907 -1.800 -0.338 RESID 34 (A): -2.785 -0.268 0.546 0.176 -0.074 -0.301 RESID 35 (N): -4.681 -0.179 -0.229 -0.345 -0.518 -0.579 RESID 36 (A): 1.578 -0.182 1.216 0.754 -0.220 -0.279 RESID 37 (K): -3.305 -0.187 0.737 0.086 2.969 0.311 RESID 38 (T): -5.567 0.001 -1.017 -2.054 0.560 -0.199 RESID 39 (V): 0.904 -1.082 -0.449 1.583 0.060 0.156 RESID 40 (E): -2.317 -0.349 0.142 -0.067 -0.469 -0.394 RESID 41 (G): 0.979 ----- 0.444 -0.659 ----- 0.148 RESID 42 (V): -0.082 -0.029 -0.672 0.981 -1.740 0.351 RESID 43 (W): 0.932 -0.062 0.126 -2.402 -0.338 -1.540 RESID 44 (T): 0.822 -0.115 0.698 0.350 0.545 0.591 RESID 45 (L): 0.452 -0.004 -0.358 -0.696 0.510 -0.018 RESID 46 (K): 0.289 -0.363 -1.001 0.536 -1.685 0.684 RESID 47 (D): -1.461 -0.630 0.327 -1.148 -0.921 -0.404 RESID 48 (E): 3.329 -0.347 0.676 -0.172 0.085 0.153 RESID 49 (I): 2.301 -0.472 1.164 0.718 0.810 1.007 RESID 50 (K): 2.186 -0.376 -0.784 1.440 -0.954 0.116 RESID 51 (T): -4.954 -0.066 -0.513 -1.406 -0.030 -0.285 RESID 52 (F): -0.075 -0.097 1.699 -1.270 -1.501 -0.957 RESID 53 (T): -0.489 0.584 6.824 -4.698 0.694 0.482 RESID 54 (V): 4.167 -0.298 4.578 2.294 -0.560 0.093 RESID 55 (T): -0.173 -0.366 ----- -0.230 0.215 -0.042 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 54 Average Difference: -0.073 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 52 Average Difference: 0.299 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.543 ppm Count: 53 Average Difference: -0.358 +/- 1.516 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 54 Average Difference: -0.087 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 52 Average Difference: 0.095 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 54 Average Difference: 0.073 +/- 0.555 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 117.754 10.886 RESID 2 (T): HA 4.125 4.125 4.231 -0.106 RESID 2 (T): C 173.743 173.743 173.314 0.429 RESID 2 (T): CA 61.651 61.651 62.548 -0.897 RESID 2 (T): CB 69.626 69.626 69.102 0.524 RESID 2 (T): H 7.994 7.994 8.349 -0.355 RESID 3 (Y): N 124.112 124.112 123.990 0.122 RESID 3 (Y): HA 4.182 4.182 4.597 -0.415 RESID 3 (Y): C 175.675 175.675 175.728 -0.053 RESID 3 (Y): CA 58.300 58.300 57.250 1.050 RESID 3 (Y): CB 38.518 38.518 38.257 0.262 RESID 3 (Y): H 8.325 8.325 8.568 -0.243 RESID 4 (K): N 122.769 122.769 124.873 -2.104 RESID 4 (K): HA 3.883 3.883 4.312 -0.429 RESID 4 (K): C 175.923 175.923 177.242 -1.319 RESID 4 (K): CA 56.423 56.423 56.999 -0.577 RESID 4 (K): CB 32.767 32.767 33.136 -0.369 RESID 4 (K): H 8.027 8.027 8.561 -0.534 RESID 5 (L): N 122.314 122.314 124.347 -2.033 RESID 5 (L): HA 4.060 4.060 4.513 -0.453 RESID 5 (L): C 177.167 177.167 176.910 0.257 RESID 5 (L): CA 55.289 55.289 55.208 0.081 RESID 5 (L): CB 42.015 42.015 42.170 -0.155 RESID 5 (L): H 7.919 7.919 8.346 -0.427 RESID 6 (I): N 122.789 122.789 120.959 1.830 RESID 6 (I): HA 3.865 3.865 3.972 -0.107 RESID 6 (I): C 176.231 176.231 176.033 0.198 RESID 6 (I): CA 61.390 61.390 61.573 -0.183 RESID 6 (I): CB 37.859 37.859 38.333 -0.474 RESID 6 (I): H 7.998 7.998 7.595 0.403 RESID 7 (L): N 125.831 125.831 130.062 -4.231 RESID 7 (L): HA 4.180 4.180 4.571 -0.391 RESID 7 (L): C 177.079 177.079 176.290 0.789 RESID 7 (L): CA 55.056 55.056 54.472 0.584 RESID 7 (L): CB 42.718 42.718 42.595 0.123 RESID 7 (L): H 8.099 8.099 8.176 -0.077 RESID 8 (N): N 118.052 118.052 116.051 2.001 RESID 8 (N): HA 4.474 4.474 5.110 -0.636 RESID 8 (N): C 175.250 175.250 174.288 0.962 RESID 8 (N): CA 52.483 52.483 52.557 -0.074 RESID 8 (N): CB 38.877 38.877 40.728 -1.851 RESID 8 (N): H 8.058 8.058 8.037 0.021 RESID 9 (L): N 121.908 121.908 119.757 2.151 RESID 9 (L): HA 3.652 3.652 4.687 -1.035 RESID 9 (L): C 177.065 177.065 177.831 -0.766 RESID 9 (L): CA 58.524 58.524 57.095 1.429 RESID 9 (L): CB 41.950 41.950 42.199 -0.249 RESID 9 (L): H 8.251 8.251 8.430 -0.179 RESID 10 (K): N 118.870 118.870 121.097 -2.227 RESID 10 (K): HA 3.660 3.660 3.937 -0.277 RESID 10 (K): C 178.689 178.689 178.284 0.405 RESID 10 (K): CA 59.800 59.800 60.031 -0.231 RESID 10 (K): CB 32.269 32.269 30.913 1.356 RESID 10 (K): H 7.940 7.940 8.617 -0.677 RESID 11 (Q): N 117.959 117.959 116.572 1.387 RESID 11 (Q): HA 3.897 3.897 4.272 -0.375 RESID 11 (Q): C 179.084 179.084 178.363 0.721 RESID 11 (Q): CA 59.185 59.185 58.526 0.659 RESID 11 (Q): CB 29.471 29.471 28.234 1.237 RESID 11 (Q): H 7.549 7.549 8.622 -1.073 RESID 12 (A): N 122.975 122.975 122.175 0.800 RESID 12 (A): HA 3.903 3.903 3.490 0.413 RESID 12 (A): C 179.596 179.596 178.752 0.844 RESID 12 (A): CA 55.423 55.423 54.063 1.360 RESID 12 (A): CB 18.216 18.216 18.230 -0.014 RESID 12 (A): H 8.363 8.363 8.632 -0.269 RESID 13 (K): N 116.930 116.930 120.220 -3.290 RESID 13 (K): HA 3.337 3.337 4.020 -0.683 RESID 13 (K): C 177.621 177.621 178.439 -0.818 RESID 13 (K): CA 60.687 60.687 59.273 1.414 RESID 13 (K): CB 32.883 32.883 32.026 0.857 RESID 13 (K): H 8.097 8.097 7.949 0.148 RESID 14 (E): N 116.977 116.977 118.083 -1.106 RESID 14 (E): HA 3.714 3.714 4.087 -0.373 RESID 14 (E): C 180.065 180.065 178.452 1.613 RESID 14 (E): CA 59.584 59.584 59.010 0.574 RESID 14 (E): CB 29.189 29.189 29.026 0.164 RESID 14 (E): H 7.582 7.582 8.269 -0.687 RESID 15 (E): N 119.464 119.464 120.332 -0.868 RESID 15 (E): HA 3.909 3.909 3.754 0.155 RESID 15 (E): C 178.367 178.367 178.710 -0.343 RESID 15 (E): CA 58.599 58.599 58.969 -0.370 RESID 15 (E): CB 29.035 29.035 28.509 0.526 RESID 15 (E): H 8.313 8.313 7.404 0.909 RESID 16 (A): N 122.073 122.073 121.196 0.877 RESID 16 (A): HA 3.778 3.778 4.122 -0.344 RESID 16 (A): C 179.245 179.245 179.469 -0.224 RESID 16 (A): CA 55.332 55.332 55.060 0.272 RESID 16 (A): CB 18.756 18.756 18.584 0.172 RESID 16 (A): H 8.427 8.427 7.487 0.940 RESID 17 (I): N 117.151 117.151 119.701 -2.550 RESID 17 (I): HA 3.099 3.099 3.545 -0.446 RESID 17 (I): C 177.196 177.196 177.991 -0.795 RESID 17 (I): CA 65.069 65.069 65.442 -0.373 RESID 17 (I): CB 36.634 36.634 37.581 -0.947 RESID 17 (I): H 8.177 8.177 7.660 0.517 RESID 18 (K): N 119.317 119.317 119.935 -0.618 RESID 18 (K): HA 3.669 3.669 3.889 -0.220 RESID 18 (K): C 178.279 178.279 179.001 -0.722 RESID 18 (K): CA 59.975 59.975 59.599 0.376 RESID 18 (K): CB 32.015 32.015 32.181 -0.166 RESID 18 (K): H 7.525 7.525 8.413 -0.888 RESID 19 (E): N 119.267 119.267 119.359 -0.092 RESID 19 (E): HA 3.925 3.925 4.057 -0.132 RESID 19 (E): C 178.104 178.104 179.331 -1.227 RESID 19 (E): CA 58.905 58.905 59.060 -0.155 RESID 19 (E): CB 28.531 28.531 29.514 -0.983 RESID 19 (E): H 8.226 8.226 7.638 0.588 RESID 20 (L): N 120.447 120.447 120.557 -0.110 RESID 20 (L): HA 3.923 3.923 4.162 -0.239 RESID 20 (L): C 179.991 179.991 179.619 0.372 RESID 20 (L): CA 58.102 58.102 58.239 -0.137 RESID 20 (L): CB 40.825 40.825 42.212 -1.387 RESID 20 (L): H 8.018 8.018 8.761 -0.743 RESID 21 (V): N 124.479 124.479 118.996 5.483 RESID 21 (V): HA 3.818 3.818 3.758 0.060 RESID 21 (V): C 177.431 177.431 177.516 -0.085 RESID 21 (V): CA 66.379 66.379 65.803 0.576 RESID 21 (V): CB 31.987 31.987 31.162 0.825 RESID 21 (V): H 9.048 9.048 8.062 0.986 RESID 22 (D): N 121.941 121.941 118.994 2.947 RESID 22 (D): HA 3.944 3.944 4.527 -0.583 RESID 22 (D): C 179.713 179.713 175.312 4.401 RESID 22 (D): CA 57.116 57.116 56.061 1.055 RESID 22 (D): CB 39.500 39.500 41.367 -1.867 RESID 22 (D): H 8.077 8.077 7.762 0.315 RESID 23 (A): N 116.831 116.831 120.015 -3.184 RESID 23 (A): HA 4.180 4.180 4.536 -0.356 RESID 23 (A): C 177.855 177.855 176.412 1.443 RESID 23 (A): CA 52.301 52.301 51.085 1.216 RESID 23 (A): CB 18.990 18.990 21.612 -2.622 RESID 23 (A): H 6.897 6.897 7.005 -0.108 RESID 24 (G): N 107.830 107.830 108.388 -0.558 RESID 24 (G): C 174.665 174.665 174.059 0.606 RESID 24 (G): CA 45.811 45.811 46.005 -0.194 RESID 24 (G): H 8.002 8.002 8.491 -0.489 RESID 25 (T): N 117.914 117.914 116.982 0.932 RESID 25 (T): HA 3.818 3.818 4.508 -0.690 RESID 25 (T): C 173.187 173.187 172.866 0.321 RESID 25 (T): CA 64.001 64.001 60.772 3.229 RESID 25 (T): CB 69.674 69.674 70.704 -1.030 RESID 25 (T): H 7.784 7.784 8.126 -0.342 RESID 26 (A): N 128.480 128.480 123.932 4.548 RESID 26 (A): HA 3.997 3.997 4.742 -0.745 RESID 26 (A): C 177.884 177.884 177.371 0.513 RESID 26 (A): CA 53.109 53.109 50.963 2.146 RESID 26 (A): CB 18.868 18.868 19.288 -0.420 RESID 26 (A): H 8.749 8.749 8.883 -0.134 RESID 27 (E): N 120.909 120.909 125.738 -4.829 RESID 27 (E): HA 2.239 2.239 3.257 -1.018 RESID 27 (E): C 178.631 178.631 176.500 2.131 RESID 27 (E): CA 57.838 57.838 59.081 -1.243 RESID 27 (E): CB 28.918 28.918 28.328 0.590 RESID 27 (E): H 8.150 8.150 8.977 -0.827 RESID 28 (K): N 117.447 117.447 117.406 0.041 RESID 28 (K): HA 3.789 3.789 3.755 0.034 RESID 28 (K): C 177.211 177.211 178.806 -1.595 RESID 28 (K): CA 58.090 58.090 57.982 0.108 RESID 28 (K): CB 30.996 30.996 30.888 0.108 RESID 28 (K): H 7.989 7.989 7.979 0.010 RESID 29 (Y): N 116.462 116.462 118.778 -2.316 RESID 29 (Y): HA 4.387 4.387 4.150 0.237 RESID 29 (Y): C 177.313 177.313 177.809 -0.496 RESID 29 (Y): CA 59.358 59.358 60.713 -1.355 RESID 29 (Y): CB 38.456 38.456 37.228 1.228 RESID 29 (Y): H 7.273 7.273 8.033 -0.760 RESID 30 (F): N 119.334 119.334 117.283 2.051 RESID 30 (F): HA 4.080 4.080 4.303 -0.223 RESID 30 (F): C 178.762 178.762 177.367 1.395 RESID 30 (F): CA 58.572 58.572 59.069 -0.497 RESID 30 (F): CB 42.121 42.121 37.641 4.480 RESID 30 (F): H 7.991 7.991 7.456 0.535 RESID 31 (K): N 118.612 118.612 119.738 -1.126 RESID 31 (K): HA 3.904 3.904 4.331 -0.427 RESID 31 (K): C 177.694 177.694 178.442 -0.748 RESID 31 (K): CA 58.620 58.620 58.913 -0.293 RESID 31 (K): CB 31.552 31.552 32.364 -0.812 RESID 31 (K): H 7.916 7.916 7.338 0.578 RESID 32 (L): N 117.737 117.737 119.395 -1.658 RESID 32 (L): HA 3.765 3.765 4.126 -0.361 RESID 32 (L): C 177.021 177.021 178.690 -1.669 RESID 32 (L): CA 57.341 57.341 57.407 -0.066 RESID 32 (L): CB 41.417 41.417 42.578 -1.161 RESID 32 (L): H 7.316 7.316 7.205 0.111 RESID 33 (I): N 119.064 119.064 115.015 4.049 RESID 33 (I): HA 3.652 3.652 3.805 -0.153 RESID 33 (I): C 177.489 177.489 178.042 -0.553 RESID 33 (I): CA 61.785 61.785 64.299 -2.514 RESID 33 (I): CB 35.702 35.702 37.292 -1.590 RESID 33 (I): H 7.620 7.620 8.520 -0.900 RESID 34 (A): N 119.319 119.319 122.598 -3.279 RESID 34 (A): HA 3.780 3.780 4.021 -0.241 RESID 34 (A): C 179.128 179.128 178.134 0.994 RESID 34 (A): CA 54.852 54.852 54.948 -0.096 RESID 34 (A): CB 18.250 18.250 17.964 0.286 RESID 34 (A): H 7.594 7.594 7.844 -0.250 RESID 35 (N): N 112.212 112.212 115.382 -3.170 RESID 35 (N): HA 4.493 4.493 4.672 -0.179 RESID 35 (N): C 175.265 175.265 176.065 -0.800 RESID 35 (N): CA 52.596 52.596 53.414 -0.818 RESID 35 (N): CB 38.907 38.907 38.568 0.339 RESID 35 (N): H 7.264 7.264 7.540 -0.276 RESID 36 (A): N 124.435 124.435 123.086 1.349 RESID 36 (A): HA 4.009 4.009 4.147 -0.138 RESID 36 (A): C 177.826 177.826 178.003 -0.177 RESID 36 (A): CA 53.137 53.137 53.826 -0.689 RESID 36 (A): CB 19.517 19.517 19.161 0.356 RESID 36 (A): H 7.270 7.270 7.766 -0.496 RESID 37 (K): N 116.671 116.671 113.966 2.705 RESID 37 (K): HA 4.173 4.173 3.975 0.198 RESID 37 (K): C 176.772 176.772 175.427 1.345 RESID 37 (K): CA 56.537 56.537 57.497 -0.960 RESID 37 (K): CB 34.899 34.899 31.250 3.649 RESID 37 (K): H 8.682 8.682 8.493 0.189 RESID 38 (T): N 106.220 106.220 109.114 -2.894 RESID 38 (T): HA 4.541 4.541 4.678 -0.137 RESID 38 (T): C 173.816 173.816 175.059 -1.243 RESID 38 (T): CA 58.209 58.209 60.324 -2.115 RESID 38 (T): CB 72.726 72.726 71.829 0.897 RESID 38 (T): H 7.232 7.232 7.596 -0.364 RESID 39 (V): N 122.896 122.896 121.276 1.620 RESID 39 (V): HA 2.878 2.878 4.166 -1.288 RESID 39 (V): C 176.655 176.655 177.269 -0.614 RESID 39 (V): CA 67.118 67.118 65.021 2.097 RESID 39 (V): CB 31.260 31.260 31.688 -0.428 RESID 39 (V): H 8.835 8.835 8.619 0.216 RESID 40 (E): N 117.945 117.945 120.943 -2.998 RESID 40 (E): HA 3.782 3.782 4.172 -0.390 RESID 40 (E): C 179.362 179.362 179.219 0.143 RESID 40 (E): CA 59.924 59.924 59.508 0.416 RESID 40 (E): CB 28.256 28.256 28.601 -0.345 RESID 40 (E): H 8.735 8.735 9.127 -0.392 RESID 41 (G): N 108.576 108.576 107.946 0.630 RESID 41 (G): C 176.275 176.275 176.285 -0.010 RESID 41 (G): CA 46.305 46.305 47.217 -0.912 RESID 41 (G): H 8.019 8.019 8.562 -0.543 RESID 42 (V): N 122.823 122.823 122.261 0.562 RESID 42 (V): HA 3.743 3.743 3.912 -0.169 RESID 42 (V): C 177.211 177.211 177.851 -0.640 RESID 42 (V): CA 67.317 67.317 65.246 2.071 RESID 42 (V): CB 30.233 30.233 31.575 -1.342 RESID 42 (V): H 7.705 7.705 7.324 0.381 RESID 43 (W): N 119.439 119.439 119.149 0.290 RESID 43 (W): HA 4.312 4.312 4.377 -0.065 RESID 43 (W): C 178.879 178.879 178.666 0.213 RESID 43 (W): CA 59.233 59.233 62.205 -2.972 RESID 43 (W): CB 28.803 28.803 28.979 -0.176 RESID 43 (W): H 7.497 7.497 8.792 -1.295 RESID 44 (T): N 115.130 115.130 114.080 1.050 RESID 44 (T): HA 3.877 3.877 3.964 -0.087 RESID 44 (T): C 177.299 177.299 176.712 0.587 RESID 44 (T): CA 66.178 66.178 65.833 0.345 RESID 44 (T): CB 68.938 68.938 68.479 0.459 RESID 44 (T): H 8.278 8.278 7.682 0.596 RESID 45 (L): N 123.159 123.159 122.204 0.955 RESID 45 (L): HA 3.939 3.939 3.965 -0.026 RESID 45 (L): C 178.235 178.235 178.380 -0.145 RESID 45 (L): CA 57.647 57.647 58.052 -0.405 RESID 45 (L): CB 42.308 42.308 41.604 0.704 RESID 45 (L): H 7.835 7.835 7.780 0.055 RESID 46 (K): N 119.348 119.348 119.082 0.266 RESID 46 (K): HA 3.520 3.520 3.891 -0.371 RESID 46 (K): C 177.518 177.518 178.573 -1.055 RESID 46 (K): CA 60.558 60.558 59.937 0.621 RESID 46 (K): CB 30.225 30.225 31.925 -1.700 RESID 46 (K): H 8.521 8.521 8.037 0.484 RESID 47 (D): N 117.390 117.390 119.451 -2.061 RESID 47 (D): HA 3.736 3.736 4.449 -0.713 RESID 47 (D): C 178.689 178.689 178.035 0.654 RESID 47 (D): CA 57.139 57.139 57.096 0.043 RESID 47 (D): CB 39.796 39.796 40.873 -1.077 RESID 47 (D): H 7.450 7.450 7.781 -0.331 RESID 48 (E): N 121.902 121.902 119.910 1.992 RESID 48 (E): HA 3.760 3.760 3.954 -0.194 RESID 48 (E): C 179.201 179.201 178.665 0.536 RESID 48 (E): CA 59.072 59.072 59.455 -0.383 RESID 48 (E): CB 29.661 29.661 29.355 0.306 RESID 48 (E): H 7.732 7.732 7.496 0.236 RESID 49 (I): N 120.605 120.605 117.803 2.802 RESID 49 (I): HA 3.580 3.580 4.183 -0.603 RESID 49 (I): C 178.704 178.704 177.955 0.749 RESID 49 (I): CA 64.001 64.001 62.008 1.992 RESID 49 (I): CB 37.963 37.963 37.586 0.377 RESID 49 (I): H 8.551 8.551 7.528 1.023 RESID 50 (K): N 119.061 119.061 118.992 0.069 RESID 50 (K): HA 3.709 3.709 4.160 -0.451 RESID 50 (K): C 177.753 177.753 177.703 0.050 RESID 50 (K): CA 59.664 59.664 58.672 0.992 RESID 50 (K): CB 32.153 32.153 32.951 -0.798 RESID 50 (K): H 7.567 7.567 7.795 -0.228 RESID 51 (T): N 109.727 109.727 112.733 -3.006 RESID 51 (T): HA 4.148 4.148 4.416 -0.268 RESID 51 (T): C 175.440 175.440 175.741 -0.301 RESID 51 (T): CA 63.347 63.347 64.226 -0.879 RESID 51 (T): CB 69.707 69.707 70.777 -1.070 RESID 51 (T): H 7.426 7.426 7.729 -0.303 RESID 52 (F): N 120.966 120.966 119.021 1.945 RESID 52 (F): HA 4.508 4.508 4.148 0.360 RESID 52 (F): C 176.816 176.816 174.561 2.255 RESID 52 (F): CA 56.960 56.960 59.040 -2.080 RESID 52 (F): CB 37.524 37.524 37.454 0.070 RESID 52 (F): H 7.446 7.446 8.547 -1.101 RESID 53 (T): N 114.357 114.357 115.606 -1.249 RESID 53 (T): HA 4.223 4.223 4.352 -0.129 RESID 53 (T): C 180.987 180.987 174.668 6.319 RESID 53 (T): CA 58.214 58.214 63.635 -5.420 RESID 53 (T): CB 70.157 70.157 68.628 1.529 RESID 53 (T): H 7.953 7.953 8.103 -0.150 RESID 54 (V): N 122.097 122.097 122.622 -0.525 RESID 54 (V): HA 4.102 4.102 4.446 -0.344 RESID 54 (V): C 179.509 179.509 174.809 4.700 RESID 54 (V): CA 62.553 62.553 61.263 1.290 RESID 54 (V): CB 32.722 32.722 33.983 -1.261 RESID 54 (V): H 8.045 8.045 7.984 0.061 RESID 55 (T): N 118.590 118.590 118.609 -0.019 RESID 55 (T): HA 4.235 4.235 4.735 -0.500 RESID 55 (T): CA 61.732 61.732 62.151 -0.419 RESID 55 (T): CB 69.869 69.869 68.915 0.954 RESID 55 (T): H 8.209 8.209 8.286 -0.077 N HA C CA CB H RESID 3 (Y): 0.122 -0.415 -0.053 1.050 0.262 -0.243 RESID 4 (K): -2.104 -0.429 -1.319 -0.577 -0.369 -0.534 RESID 5 (L): -2.033 -0.453 0.257 0.081 -0.155 -0.427 RESID 6 (I): 1.830 -0.107 0.198 -0.183 -0.474 0.403 RESID 7 (L): -4.231 -0.391 0.789 0.584 0.123 -0.077 RESID 8 (N): 2.001 -0.636 0.962 -0.074 -1.851 0.021 RESID 9 (L): 2.151 -1.035 -0.766 1.429 -0.249 -0.179 RESID 10 (K): -2.227 -0.277 0.405 -0.231 1.356 -0.677 RESID 11 (Q): 1.387 -0.375 0.721 0.659 1.237 -1.073 RESID 12 (A): 0.800 0.413 0.844 1.360 -0.014 -0.269 RESID 13 (K): -3.290 -0.683 -0.818 1.414 0.857 0.148 RESID 14 (E): -1.106 -0.373 1.613 0.574 0.164 -0.687 RESID 15 (E): -0.868 0.155 -0.343 -0.370 0.526 0.909 RESID 16 (A): 0.877 -0.344 -0.224 0.272 0.172 0.940 RESID 17 (I): -2.550 -0.446 -0.795 -0.373 -0.947 0.517 RESID 18 (K): -0.618 -0.220 -0.722 0.376 -0.166 -0.888 RESID 19 (E): -0.092 -0.132 -1.227 -0.155 -0.983 0.588 RESID 20 (L): -0.110 -0.239 0.372 -0.137 -1.387 -0.743 RESID 21 (V): 5.483 0.060 -0.085 0.576 0.825 0.986 RESID 22 (D): 2.947 -0.583 4.401 1.055 -1.867 0.315 RESID 23 (A): -3.184 -0.356 1.443 1.216 -2.622 -0.108 RESID 24 (G): -0.558 ----- 0.606 -0.194 ----- -0.489 RESID 25 (T): 0.932 -0.690 0.321 3.229 -1.030 -0.342 RESID 26 (A): 4.548 -0.745 0.513 2.146 -0.420 -0.134 RESID 27 (E): -4.829 -1.018 2.131 -1.243 0.590 -0.827 RESID 28 (K): 0.041 0.034 -1.595 0.108 0.108 0.010 RESID 29 (Y): -2.316 0.237 -0.496 -1.355 1.228 -0.760 RESID 30 (F): 2.051 -0.223 1.395 -0.497 4.480 0.535 RESID 31 (K): -1.126 -0.427 -0.748 -0.293 -0.812 0.578 RESID 32 (L): -1.658 -0.361 -1.669 -0.066 -1.161 0.111 RESID 33 (I): 4.049 -0.153 -0.553 -2.514 -1.590 -0.900 RESID 34 (A): -3.279 -0.241 0.994 -0.096 0.286 -0.250 RESID 35 (N): -3.170 -0.179 -0.800 -0.818 0.339 -0.276 RESID 36 (A): 1.349 -0.138 -0.177 -0.689 0.356 -0.496 RESID 37 (K): 2.705 0.198 1.345 -0.960 3.649 0.189 RESID 38 (T): -2.894 -0.137 -1.243 -2.115 0.897 -0.364 RESID 39 (V): 1.620 -1.288 -0.614 2.097 -0.428 0.216 RESID 40 (E): -2.998 -0.390 0.143 0.416 -0.345 -0.392 RESID 41 (G): 0.630 ----- -0.010 -0.912 ----- -0.543 RESID 42 (V): 0.562 -0.169 -0.640 2.071 -1.342 0.381 RESID 43 (W): 0.290 -0.065 0.213 -2.972 -0.176 -1.295 RESID 44 (T): 1.050 -0.087 0.587 0.345 0.459 0.596 RESID 45 (L): 0.955 -0.026 -0.145 -0.405 0.704 0.055 RESID 46 (K): 0.266 -0.371 -1.055 0.621 -1.700 0.484 RESID 47 (D): -2.061 -0.713 0.654 0.043 -1.077 -0.331 RESID 48 (E): 1.992 -0.194 0.536 -0.383 0.306 0.236 RESID 49 (I): 2.802 -0.603 0.749 1.992 0.377 1.023 RESID 50 (K): 0.069 -0.451 0.050 0.992 -0.798 -0.228 RESID 51 (T): -3.006 -0.268 -0.301 -0.879 -1.070 -0.303 RESID 52 (F): 1.945 0.360 2.255 -2.080 0.070 -1.101 RESID 53 (T): -1.249 -0.129 6.319 -5.420 1.529 -0.150 RESID 54 (V): -0.525 -0.344 4.700 1.290 -1.261 0.061 RESID 55 (T): -0.019 -0.500 ----- -0.419 0.954 -0.077 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 54 Average Difference: -0.078 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 52 Average Difference: 0.309 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.522 ppm Count: 53 Average Difference: -0.369 +/- 1.491 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 54 Average Difference: 0.024 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 52 Average Difference: 0.037 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 54 Average Difference: 0.115 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 116.619 12.021 RESID 2 (T): HA 4.125 4.125 4.781 -0.656 RESID 2 (T): C 173.743 173.743 173.254 0.489 RESID 2 (T): CA 61.651 61.651 62.585 -0.934 RESID 2 (T): CB 69.626 69.626 69.785 -0.159 RESID 2 (T): H 7.994 7.994 8.391 -0.397 RESID 3 (Y): N 124.112 124.112 126.659 -2.547 RESID 3 (Y): HA 4.182 4.182 4.592 -0.410 RESID 3 (Y): C 175.675 175.675 175.654 0.021 RESID 3 (Y): CA 58.300 58.300 58.144 0.156 RESID 3 (Y): CB 38.518 38.518 39.222 -0.704 RESID 3 (Y): H 8.325 8.325 8.528 -0.203 RESID 4 (K): N 122.769 122.769 122.447 0.322 RESID 4 (K): HA 3.883 3.883 4.408 -0.525 RESID 4 (K): C 175.923 175.923 175.643 0.280 RESID 4 (K): CA 56.423 56.423 55.651 0.772 RESID 4 (K): CB 32.767 32.767 31.535 1.232 RESID 4 (K): H 8.027 8.027 8.331 -0.304 RESID 5 (L): N 122.314 122.314 125.450 -3.136 RESID 5 (L): HA 4.060 4.060 4.188 -0.128 RESID 5 (L): C 177.167 177.167 176.993 0.174 RESID 5 (L): CA 55.289 55.289 55.080 0.209 RESID 5 (L): CB 42.015 42.015 40.964 1.052 RESID 5 (L): H 7.919 7.919 8.672 -0.753 RESID 6 (I): N 122.789 122.789 127.025 -4.236 RESID 6 (I): HA 3.865 3.865 4.006 -0.141 RESID 6 (I): C 176.231 176.231 175.266 0.965 RESID 6 (I): CA 61.390 61.390 61.121 0.269 RESID 6 (I): CB 37.859 37.859 37.990 -0.131 RESID 6 (I): H 7.998 7.998 8.150 -0.152 RESID 7 (L): N 125.831 125.831 127.910 -2.079 RESID 7 (L): HA 4.180 4.180 4.613 -0.433 RESID 7 (L): C 177.079 177.079 176.466 0.613 RESID 7 (L): CA 55.056 55.056 55.480 -0.424 RESID 7 (L): CB 42.718 42.718 41.511 1.207 RESID 7 (L): H 8.099 8.099 8.358 -0.259 RESID 8 (N): N 118.052 118.052 121.607 -3.555 RESID 8 (N): HA 4.474 4.474 4.889 -0.415 RESID 8 (N): C 175.250 175.250 175.340 -0.090 RESID 8 (N): CA 52.483 52.483 53.454 -0.971 RESID 8 (N): CB 38.877 38.877 40.132 -1.255 RESID 8 (N): H 8.058 8.058 8.433 -0.375 RESID 9 (L): N 121.908 121.908 121.122 0.786 RESID 9 (L): HA 3.652 3.652 4.431 -0.779 RESID 9 (L): C 177.065 177.065 178.288 -1.223 RESID 9 (L): CA 58.524 58.524 57.224 1.300 RESID 9 (L): CB 41.950 41.950 42.253 -0.303 RESID 9 (L): H 8.251 8.251 8.276 -0.025 RESID 10 (K): N 118.870 118.870 120.545 -1.675 RESID 10 (K): HA 3.660 3.660 3.991 -0.331 RESID 10 (K): C 178.689 178.689 178.403 0.286 RESID 10 (K): CA 59.800 59.800 59.275 0.525 RESID 10 (K): CB 32.269 32.269 30.979 1.290 RESID 10 (K): H 7.940 7.940 8.633 -0.693 RESID 11 (Q): N 117.959 117.959 116.622 1.337 RESID 11 (Q): HA 3.897 3.897 4.097 -0.200 RESID 11 (Q): C 179.084 179.084 178.143 0.941 RESID 11 (Q): CA 59.185 59.185 58.691 0.494 RESID 11 (Q): CB 29.471 29.471 28.045 1.426 RESID 11 (Q): H 7.549 7.549 8.661 -1.112 RESID 12 (A): N 122.975 122.975 122.233 0.742 RESID 12 (A): HA 3.903 3.903 3.494 0.409 RESID 12 (A): C 179.596 179.596 178.750 0.846 RESID 12 (A): CA 55.423 55.423 54.078 1.345 RESID 12 (A): CB 18.216 18.216 18.281 -0.065 RESID 12 (A): H 8.363 8.363 8.612 -0.249 RESID 13 (K): N 116.930 116.930 119.894 -2.964 RESID 13 (K): HA 3.337 3.337 4.001 -0.664 RESID 13 (K): C 177.621 177.621 178.443 -0.822 RESID 13 (K): CA 60.687 60.687 59.317 1.370 RESID 13 (K): CB 32.883 32.883 31.969 0.914 RESID 13 (K): H 8.097 8.097 7.952 0.145 RESID 14 (E): N 116.977 116.977 119.332 -2.355 RESID 14 (E): HA 3.714 3.714 4.089 -0.375 RESID 14 (E): C 180.065 180.065 178.502 1.563 RESID 14 (E): CA 59.584 59.584 59.024 0.560 RESID 14 (E): CB 29.189 29.189 29.251 -0.062 RESID 14 (E): H 7.582 7.582 8.329 -0.747 RESID 15 (E): N 119.464 119.464 119.894 -0.430 RESID 15 (E): HA 3.909 3.909 3.766 0.143 RESID 15 (E): C 178.367 178.367 178.677 -0.310 RESID 15 (E): CA 58.599 58.599 59.117 -0.518 RESID 15 (E): CB 29.035 29.035 28.527 0.508 RESID 15 (E): H 8.313 8.313 7.398 0.915 RESID 16 (A): N 122.073 122.073 121.107 0.966 RESID 16 (A): HA 3.778 3.778 4.052 -0.274 RESID 16 (A): C 179.245 179.245 179.404 -0.159 RESID 16 (A): CA 55.332 55.332 55.044 0.288 RESID 16 (A): CB 18.756 18.756 18.609 0.147 RESID 16 (A): H 8.427 8.427 7.533 0.894 RESID 17 (I): N 117.151 117.151 119.819 -2.668 RESID 17 (I): HA 3.099 3.099 3.490 -0.391 RESID 17 (I): C 177.196 177.196 177.765 -0.569 RESID 17 (I): CA 65.069 65.069 65.777 -0.708 RESID 17 (I): CB 36.634 36.634 37.736 -1.103 RESID 17 (I): H 8.177 8.177 7.682 0.495 RESID 18 (K): N 119.317 119.317 119.054 0.263 RESID 18 (K): HA 3.669 3.669 3.876 -0.207 RESID 18 (K): C 178.279 178.279 179.070 -0.791 RESID 18 (K): CA 59.975 59.975 59.431 0.544 RESID 18 (K): CB 32.015 32.015 32.200 -0.185 RESID 18 (K): H 7.525 7.525 8.380 -0.855 RESID 19 (E): N 119.267 119.267 119.144 0.123 RESID 19 (E): HA 3.925 3.925 4.089 -0.164 RESID 19 (E): C 178.104 178.104 179.194 -1.090 RESID 19 (E): CA 58.905 58.905 58.783 0.121 RESID 19 (E): CB 28.531 28.531 29.529 -0.998 RESID 19 (E): H 8.226 8.226 7.536 0.690 RESID 20 (L): N 120.447 120.447 121.237 -0.790 RESID 20 (L): HA 3.923 3.923 4.100 -0.177 RESID 20 (L): C 179.991 179.991 178.755 1.236 RESID 20 (L): CA 58.102 58.102 58.236 -0.134 RESID 20 (L): CB 40.825 40.825 42.121 -1.296 RESID 20 (L): H 8.018 8.018 8.550 -0.532 RESID 21 (V): N 124.479 124.479 116.372 8.107 RESID 21 (V): HA 3.818 3.818 3.778 0.040 RESID 21 (V): C 177.431 177.431 177.284 0.147 RESID 21 (V): CA 66.379 66.379 65.086 1.293 RESID 21 (V): CB 31.987 31.987 31.592 0.395 RESID 21 (V): H 9.048 9.048 7.858 1.190 RESID 22 (D): N 121.941 121.941 119.272 2.669 RESID 22 (D): HA 3.944 3.944 4.518 -0.574 RESID 22 (D): C 179.713 179.713 175.639 4.074 RESID 22 (D): CA 57.116 57.116 55.825 1.291 RESID 22 (D): CB 39.500 39.500 41.649 -2.149 RESID 22 (D): H 8.077 8.077 7.669 0.408 RESID 23 (A): N 116.831 116.831 120.134 -3.303 RESID 23 (A): HA 4.180 4.180 4.575 -0.395 RESID 23 (A): C 177.855 177.855 177.275 0.580 RESID 23 (A): CA 52.301 52.301 50.870 1.431 RESID 23 (A): CB 18.990 18.990 21.372 -2.382 RESID 23 (A): H 6.897 6.897 7.131 -0.234 RESID 24 (G): N 107.830 107.830 109.538 -1.708 RESID 24 (G): C 174.665 174.665 174.029 0.636 RESID 24 (G): CA 45.811 45.811 45.626 0.185 RESID 24 (G): H 8.002 8.002 8.654 -0.652 RESID 25 (T): N 117.914 117.914 116.183 1.731 RESID 25 (T): HA 3.818 3.818 4.385 -0.567 RESID 25 (T): C 173.187 173.187 173.927 -0.740 RESID 25 (T): CA 64.001 64.001 59.745 4.256 RESID 25 (T): CB 69.674 69.674 70.892 -1.218 RESID 25 (T): H 7.784 7.784 8.219 -0.435 RESID 26 (A): N 128.480 128.480 122.615 5.865 RESID 26 (A): HA 3.997 3.997 4.622 -0.625 RESID 26 (A): C 177.884 177.884 178.103 -0.219 RESID 26 (A): CA 53.109 53.109 51.286 1.823 RESID 26 (A): CB 18.868 18.868 19.819 -0.951 RESID 26 (A): H 8.749 8.749 8.855 -0.106 RESID 27 (E): N 120.909 120.909 118.502 2.407 RESID 27 (E): HA 2.239 2.239 4.165 -1.926 RESID 27 (E): C 178.631 178.631 177.432 1.199 RESID 27 (E): CA 57.838 57.838 58.777 -0.939 RESID 27 (E): CB 28.918 28.918 28.900 0.018 RESID 27 (E): H 8.150 8.150 8.821 -0.671 RESID 28 (K): N 117.447 117.447 119.159 -1.712 RESID 28 (K): HA 3.789 3.789 3.734 0.055 RESID 28 (K): C 177.211 177.211 178.459 -1.248 RESID 28 (K): CA 58.090 58.090 58.283 -0.193 RESID 28 (K): CB 30.996 30.996 30.679 0.317 RESID 28 (K): H 7.989 7.989 8.459 -0.470 RESID 29 (Y): N 116.462 116.462 117.763 -1.301 RESID 29 (Y): HA 4.387 4.387 4.144 0.243 RESID 29 (Y): C 177.313 177.313 178.187 -0.874 RESID 29 (Y): CA 59.358 59.358 60.843 -1.486 RESID 29 (Y): CB 38.456 38.456 37.460 0.996 RESID 29 (Y): H 7.273 7.273 7.275 -0.002 RESID 30 (F): N 119.334 119.334 116.750 2.584 RESID 30 (F): HA 4.080 4.080 4.351 -0.271 RESID 30 (F): C 178.762 178.762 177.325 1.437 RESID 30 (F): CA 58.572 58.572 59.235 -0.663 RESID 30 (F): CB 42.121 42.121 37.747 4.374 RESID 30 (F): H 7.991 7.991 7.814 0.177 RESID 31 (K): N 118.612 118.612 120.541 -1.929 RESID 31 (K): HA 3.904 3.904 4.267 -0.363 RESID 31 (K): C 177.694 177.694 179.064 -1.370 RESID 31 (K): CA 58.620 58.620 59.016 -0.396 RESID 31 (K): CB 31.552 31.552 32.441 -0.889 RESID 31 (K): H 7.916 7.916 6.988 0.928 RESID 32 (L): N 117.737 117.737 120.111 -2.374 RESID 32 (L): HA 3.765 3.765 4.115 -0.350 RESID 32 (L): C 177.021 177.021 179.017 -1.996 RESID 32 (L): CA 57.341 57.341 57.467 -0.126 RESID 32 (L): CB 41.417 41.417 42.511 -1.094 RESID 32 (L): H 7.316 7.316 8.245 -0.929 RESID 33 (I): N 119.064 119.064 115.754 3.310 RESID 33 (I): HA 3.652 3.652 3.935 -0.283 RESID 33 (I): C 177.489 177.489 177.855 -0.366 RESID 33 (I): CA 61.785 61.785 64.116 -2.331 RESID 33 (I): CB 35.702 35.702 37.250 -1.548 RESID 33 (I): H 7.620 7.620 8.460 -0.840 RESID 34 (A): N 119.319 119.319 121.707 -2.388 RESID 34 (A): HA 3.780 3.780 3.971 -0.191 RESID 34 (A): C 179.128 179.128 178.400 0.728 RESID 34 (A): CA 54.852 54.852 55.037 -0.185 RESID 34 (A): CB 18.250 18.250 18.032 0.218 RESID 34 (A): H 7.594 7.594 7.794 -0.200 RESID 35 (N): N 112.212 112.212 115.647 -3.435 RESID 35 (N): HA 4.493 4.493 4.603 -0.110 RESID 35 (N): C 175.265 175.265 175.344 -0.079 RESID 35 (N): CA 52.596 52.596 53.918 -1.322 RESID 35 (N): CB 38.907 38.907 38.896 0.011 RESID 35 (N): H 7.264 7.264 7.915 -0.651 RESID 36 (A): N 124.435 124.435 123.824 0.611 RESID 36 (A): HA 4.009 4.009 4.307 -0.298 RESID 36 (A): C 177.826 177.826 177.536 0.290 RESID 36 (A): CA 53.137 53.137 52.805 0.332 RESID 36 (A): CB 19.517 19.517 19.691 -0.174 RESID 36 (A): H 7.270 7.270 7.659 -0.389 RESID 37 (K): N 116.671 116.671 121.438 -4.767 RESID 37 (K): HA 4.173 4.173 4.226 -0.053 RESID 37 (K): C 176.772 176.772 175.740 1.032 RESID 37 (K): CA 56.537 56.537 57.050 -0.513 RESID 37 (K): CB 34.899 34.899 32.494 2.405 RESID 37 (K): H 8.682 8.682 8.472 0.210 RESID 38 (T): N 106.220 106.220 109.893 -3.673 RESID 38 (T): HA 4.541 4.541 4.575 -0.034 RESID 38 (T): C 173.816 173.816 175.413 -1.597 RESID 38 (T): CA 58.209 58.209 60.377 -2.168 RESID 38 (T): CB 72.726 72.726 71.694 1.032 RESID 38 (T): H 7.232 7.232 7.407 -0.175 RESID 39 (V): N 122.896 122.896 121.419 1.477 RESID 39 (V): HA 2.878 2.878 3.939 -1.061 RESID 39 (V): C 176.655 176.655 177.341 -0.686 RESID 39 (V): CA 67.118 67.118 66.207 0.911 RESID 39 (V): CB 31.260 31.260 31.339 -0.079 RESID 39 (V): H 8.835 8.835 8.768 0.067 RESID 40 (E): N 117.945 117.945 120.210 -2.265 RESID 40 (E): HA 3.782 3.782 4.175 -0.393 RESID 40 (E): C 179.362 179.362 179.000 0.362 RESID 40 (E): CA 59.924 59.924 59.081 0.842 RESID 40 (E): CB 28.256 28.256 28.318 -0.062 RESID 40 (E): H 8.735 8.735 9.012 -0.277 RESID 41 (G): N 108.576 108.576 108.083 0.493 RESID 41 (G): C 176.275 176.275 175.711 0.564 RESID 41 (G): CA 46.305 46.305 46.715 -0.410 RESID 41 (G): H 8.019 8.019 7.597 0.422 RESID 42 (V): N 122.823 122.823 122.711 0.112 RESID 42 (V): HA 3.743 3.743 3.765 -0.022 RESID 42 (V): C 177.211 177.211 177.960 -0.749 RESID 42 (V): CA 67.317 67.317 66.246 1.071 RESID 42 (V): CB 30.233 30.233 31.962 -1.729 RESID 42 (V): H 7.705 7.705 7.286 0.419 RESID 43 (W): N 119.439 119.439 118.890 0.549 RESID 43 (W): HA 4.312 4.312 4.414 -0.102 RESID 43 (W): C 178.879 178.879 178.656 0.223 RESID 43 (W): CA 59.233 59.233 61.931 -2.698 RESID 43 (W): CB 28.803 28.803 29.038 -0.235 RESID 43 (W): H 7.497 7.497 8.784 -1.287 RESID 44 (T): N 115.130 115.130 114.342 0.788 RESID 44 (T): HA 3.877 3.877 4.343 -0.466 RESID 44 (T): C 177.299 177.299 176.796 0.503 RESID 44 (T): CA 66.178 66.178 65.172 1.006 RESID 44 (T): CB 68.938 68.938 68.758 0.180 RESID 44 (T): H 8.278 8.278 7.635 0.643 RESID 45 (L): N 123.159 123.159 121.613 1.546 RESID 45 (L): HA 3.939 3.939 4.007 -0.068 RESID 45 (L): C 178.235 178.235 178.781 -0.546 RESID 45 (L): CA 57.647 57.647 57.482 0.165 RESID 45 (L): CB 42.308 42.308 40.776 1.532 RESID 45 (L): H 7.835 7.835 7.804 0.031 RESID 46 (K): N 119.348 119.348 119.432 -0.084 RESID 46 (K): HA 3.520 3.520 3.916 -0.396 RESID 46 (K): C 177.518 177.518 178.539 -1.021 RESID 46 (K): CA 60.558 60.558 59.448 1.110 RESID 46 (K): CB 30.225 30.225 31.728 -1.503 RESID 46 (K): H 8.521 8.521 7.911 0.610 RESID 47 (D): N 117.390 117.390 118.556 -1.166 RESID 47 (D): HA 3.736 3.736 4.409 -0.673 RESID 47 (D): C 178.689 178.689 178.275 0.414 RESID 47 (D): CA 57.139 57.139 57.484 -0.345 RESID 47 (D): CB 39.796 39.796 40.121 -0.325 RESID 47 (D): H 7.450 7.450 7.973 -0.523 RESID 48 (E): N 121.902 121.902 118.773 3.129 RESID 48 (E): HA 3.760 3.760 4.081 -0.321 RESID 48 (E): C 179.201 179.201 178.585 0.616 RESID 48 (E): CA 59.072 59.072 58.700 0.372 RESID 48 (E): CB 29.661 29.661 29.505 0.156 RESID 48 (E): H 7.732 7.732 7.459 0.273 RESID 49 (I): N 120.605 120.605 119.246 1.359 RESID 49 (I): HA 3.580 3.580 4.184 -0.604 RESID 49 (I): C 178.704 178.704 177.946 0.758 RESID 49 (I): CA 64.001 64.001 63.157 0.844 RESID 49 (I): CB 37.963 37.963 37.103 0.860 RESID 49 (I): H 8.551 8.551 7.698 0.853 RESID 50 (K): N 119.061 119.061 119.926 -0.865 RESID 50 (K): HA 3.709 3.709 4.126 -0.417 RESID 50 (K): C 177.753 177.753 178.050 -0.297 RESID 50 (K): CA 59.664 59.664 59.138 0.526 RESID 50 (K): CB 32.153 32.153 32.996 -0.843 RESID 50 (K): H 7.567 7.567 7.792 -0.225 RESID 51 (T): N 109.727 109.727 112.270 -2.543 RESID 51 (T): HA 4.148 4.148 4.378 -0.230 RESID 51 (T): C 175.440 175.440 175.199 0.241 RESID 51 (T): CA 63.347 63.347 63.513 -0.166 RESID 51 (T): CB 69.707 69.707 70.147 -0.440 RESID 51 (T): H 7.426 7.426 7.772 -0.346 RESID 52 (F): N 120.966 120.966 119.979 0.987 RESID 52 (F): HA 4.508 4.508 4.096 0.412 RESID 52 (F): C 176.816 176.816 175.905 0.911 RESID 52 (F): CA 56.960 56.960 59.212 -2.252 RESID 52 (F): CB 37.524 37.524 37.146 0.378 RESID 52 (F): H 7.446 7.446 8.464 -1.018 RESID 53 (T): N 114.357 114.357 111.042 3.315 RESID 53 (T): HA 4.223 4.223 3.823 0.400 RESID 53 (T): C 180.987 180.987 174.573 6.414 RESID 53 (T): CA 58.214 58.214 64.719 -6.505 RESID 53 (T): CB 70.157 70.157 68.777 1.380 RESID 53 (T): H 7.953 7.953 8.278 -0.325 RESID 54 (V): N 122.097 122.097 121.542 0.555 RESID 54 (V): HA 4.102 4.102 4.305 -0.203 RESID 54 (V): C 179.509 179.509 175.688 3.821 RESID 54 (V): CA 62.553 62.553 62.104 0.449 RESID 54 (V): CB 32.722 32.722 32.662 0.060 RESID 54 (V): H 8.045 8.045 8.000 0.045 RESID 55 (T): N 118.590 118.590 115.367 3.223 RESID 55 (T): HA 4.235 4.235 4.633 -0.398 RESID 55 (T): CA 61.732 61.732 61.244 0.488 RESID 55 (T): CB 69.869 69.869 70.845 -0.976 RESID 55 (T): H 8.209 8.209 8.038 0.171 N HA C CA CB H RESID 3 (Y): -2.547 -0.410 0.021 0.156 -0.704 -0.203 RESID 4 (K): 0.322 -0.525 0.280 0.772 1.232 -0.304 RESID 5 (L): -3.136 -0.128 0.174 0.209 1.052 -0.753 RESID 6 (I): -4.236 -0.141 0.965 0.269 -0.131 -0.152 RESID 7 (L): -2.079 -0.433 0.613 -0.424 1.207 -0.259 RESID 8 (N): -3.555 -0.415 -0.090 -0.971 -1.255 -0.375 RESID 9 (L): 0.786 -0.779 -1.223 1.300 -0.303 -0.025 RESID 10 (K): -1.675 -0.331 0.286 0.525 1.290 -0.693 RESID 11 (Q): 1.337 -0.200 0.941 0.494 1.426 -1.112 RESID 12 (A): 0.742 0.409 0.846 1.345 -0.065 -0.249 RESID 13 (K): -2.964 -0.664 -0.822 1.370 0.914 0.145 RESID 14 (E): -2.355 -0.375 1.563 0.560 -0.062 -0.747 RESID 15 (E): -0.430 0.143 -0.310 -0.518 0.508 0.915 RESID 16 (A): 0.966 -0.274 -0.159 0.288 0.147 0.894 RESID 17 (I): -2.668 -0.391 -0.569 -0.708 -1.103 0.495 RESID 18 (K): 0.263 -0.207 -0.791 0.544 -0.185 -0.855 RESID 19 (E): 0.123 -0.164 -1.090 0.121 -0.998 0.690 RESID 20 (L): -0.790 -0.177 1.236 -0.134 -1.296 -0.532 RESID 21 (V): 8.107 0.040 0.147 1.293 0.395 1.190 RESID 22 (D): 2.669 -0.574 4.074 1.291 -2.149 0.408 RESID 23 (A): -3.303 -0.395 0.580 1.431 -2.382 -0.234 RESID 24 (G): -1.708 ----- 0.636 0.185 ----- -0.652 RESID 25 (T): 1.731 -0.567 -0.740 4.256 -1.218 -0.435 RESID 26 (A): 5.865 -0.625 -0.219 1.823 -0.951 -0.106 RESID 27 (E): 2.407 -1.926 1.199 -0.939 0.018 -0.671 RESID 28 (K): -1.712 0.055 -1.248 -0.193 0.317 -0.470 RESID 29 (Y): -1.301 0.243 -0.874 -1.486 0.996 -0.002 RESID 30 (F): 2.584 -0.271 1.437 -0.663 4.374 0.177 RESID 31 (K): -1.929 -0.363 -1.370 -0.396 -0.889 0.928 RESID 32 (L): -2.374 -0.350 -1.996 -0.126 -1.094 -0.929 RESID 33 (I): 3.310 -0.283 -0.366 -2.331 -1.548 -0.840 RESID 34 (A): -2.388 -0.191 0.728 -0.185 0.218 -0.200 RESID 35 (N): -3.435 -0.110 -0.079 -1.322 0.011 -0.651 RESID 36 (A): 0.611 -0.298 0.290 0.332 -0.174 -0.389 RESID 37 (K): -4.767 -0.053 1.032 -0.513 2.405 0.210 RESID 38 (T): -3.673 -0.034 -1.597 -2.168 1.032 -0.175 RESID 39 (V): 1.477 -1.061 -0.686 0.911 -0.079 0.067 RESID 40 (E): -2.265 -0.393 0.362 0.842 -0.062 -0.277 RESID 41 (G): 0.493 ----- 0.564 -0.410 ----- 0.422 RESID 42 (V): 0.112 -0.022 -0.749 1.071 -1.729 0.419 RESID 43 (W): 0.549 -0.102 0.223 -2.698 -0.235 -1.287 RESID 44 (T): 0.788 -0.466 0.503 1.006 0.180 0.643 RESID 45 (L): 1.546 -0.068 -0.546 0.165 1.532 0.031 RESID 46 (K): -0.084 -0.396 -1.021 1.110 -1.503 0.610 RESID 47 (D): -1.166 -0.673 0.414 -0.345 -0.325 -0.523 RESID 48 (E): 3.129 -0.321 0.616 0.372 0.156 0.273 RESID 49 (I): 1.359 -0.604 0.758 0.844 0.860 0.853 RESID 50 (K): -0.865 -0.417 -0.297 0.526 -0.843 -0.225 RESID 51 (T): -2.543 -0.230 0.241 -0.166 -0.440 -0.346 RESID 52 (F): 0.987 0.412 0.911 -2.252 0.378 -1.018 RESID 53 (T): 3.315 0.400 6.414 -6.505 1.380 -0.325 RESID 54 (V): 0.555 -0.203 3.821 0.449 0.060 0.045 RESID 55 (T): 3.223 -0.398 ----- 0.488 -0.976 0.171 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 54 Average Difference: -0.026 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 52 Average Difference: 0.307 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.419 ppm Count: 53 Average Difference: -0.293 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 54 Average Difference: 0.001 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 52 Average Difference: 0.015 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 54 Average Difference: 0.126 +/- 0.572 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 115.360 13.280 RESID 2 (T): HA 4.125 4.125 4.508 -0.383 RESID 2 (T): C 173.743 173.743 174.771 -1.028 RESID 2 (T): CA 61.651 61.651 63.316 -1.665 RESID 2 (T): CB 69.626 69.626 69.808 -0.182 RESID 2 (T): H 7.994 7.994 8.157 -0.163 RESID 3 (Y): N 124.112 124.112 120.129 3.983 RESID 3 (Y): HA 4.182 4.182 4.677 -0.495 RESID 3 (Y): C 175.675 175.675 174.790 0.885 RESID 3 (Y): CA 58.300 58.300 58.235 0.065 RESID 3 (Y): CB 38.518 38.518 40.425 -1.907 RESID 3 (Y): H 8.325 8.325 7.789 0.536 RESID 4 (K): N 122.769 122.769 121.959 0.810 RESID 4 (K): HA 3.883 3.883 4.605 -0.722 RESID 4 (K): C 175.923 175.923 175.582 0.341 RESID 4 (K): CA 56.423 56.423 55.323 1.100 RESID 4 (K): CB 32.767 32.767 33.232 -0.465 RESID 4 (K): H 8.027 8.027 8.070 -0.043 RESID 5 (L): N 122.314 122.314 124.844 -2.530 RESID 5 (L): HA 4.060 4.060 4.195 -0.135 RESID 5 (L): C 177.167 177.167 176.946 0.221 RESID 5 (L): CA 55.289 55.289 55.138 0.151 RESID 5 (L): CB 42.015 42.015 41.165 0.850 RESID 5 (L): H 7.919 7.919 8.821 -0.902 RESID 6 (I): N 122.789 122.789 126.691 -3.902 RESID 6 (I): HA 3.865 3.865 4.010 -0.145 RESID 6 (I): C 176.231 176.231 174.933 1.298 RESID 6 (I): CA 61.390 61.390 61.691 -0.302 RESID 6 (I): CB 37.859 37.859 37.788 0.070 RESID 6 (I): H 7.998 7.998 8.151 -0.153 RESID 7 (L): N 125.831 125.831 126.730 -0.899 RESID 7 (L): HA 4.180 4.180 4.910 -0.730 RESID 7 (L): C 177.079 177.079 175.412 1.667 RESID 7 (L): CA 55.056 55.056 54.395 0.661 RESID 7 (L): CB 42.718 42.718 44.304 -1.586 RESID 7 (L): H 8.099 8.099 8.204 -0.105 RESID 8 (N): N 118.052 118.052 119.989 -1.937 RESID 8 (N): HA 4.474 4.474 4.833 -0.359 RESID 8 (N): C 175.250 175.250 175.910 -0.660 RESID 8 (N): CA 52.483 52.483 52.319 0.164 RESID 8 (N): CB 38.877 38.877 40.896 -2.019 RESID 8 (N): H 8.058 8.058 8.158 -0.100 RESID 9 (L): N 121.908 121.908 122.796 -0.888 RESID 9 (L): HA 3.652 3.652 4.018 -0.366 RESID 9 (L): C 177.065 177.065 178.300 -1.235 RESID 9 (L): CA 58.524 58.524 58.482 0.042 RESID 9 (L): CB 41.950 41.950 41.451 0.499 RESID 9 (L): H 8.251 8.251 8.786 -0.535 RESID 10 (K): N 118.870 118.870 118.973 -0.103 RESID 10 (K): HA 3.660 3.660 3.905 -0.245 RESID 10 (K): C 178.689 178.689 178.855 -0.166 RESID 10 (K): CA 59.800 59.800 59.117 0.683 RESID 10 (K): CB 32.269 32.269 31.131 1.138 RESID 10 (K): H 7.940 7.940 8.522 -0.582 RESID 11 (Q): N 117.959 117.959 117.641 0.318 RESID 11 (Q): HA 3.897 3.897 4.353 -0.456 RESID 11 (Q): C 179.084 179.084 178.776 0.308 RESID 11 (Q): CA 59.185 59.185 58.541 0.644 RESID 11 (Q): CB 29.471 29.471 28.212 1.259 RESID 11 (Q): H 7.549 7.549 8.165 -0.616 RESID 12 (A): N 122.975 122.975 122.205 0.770 RESID 12 (A): HA 3.903 3.903 3.520 0.383 RESID 12 (A): C 179.596 179.596 178.795 0.801 RESID 12 (A): CA 55.423 55.423 54.064 1.359 RESID 12 (A): CB 18.216 18.216 18.382 -0.166 RESID 12 (A): H 8.363 8.363 8.518 -0.155 RESID 13 (K): N 116.930 116.930 120.328 -3.398 RESID 13 (K): HA 3.337 3.337 4.026 -0.689 RESID 13 (K): C 177.621 177.621 178.486 -0.865 RESID 13 (K): CA 60.687 60.687 59.272 1.415 RESID 13 (K): CB 32.883 32.883 32.160 0.723 RESID 13 (K): H 8.097 8.097 8.152 -0.055 RESID 14 (E): N 116.977 116.977 118.221 -1.244 RESID 14 (E): HA 3.714 3.714 4.085 -0.371 RESID 14 (E): C 180.065 180.065 178.542 1.523 RESID 14 (E): CA 59.584 59.584 59.152 0.432 RESID 14 (E): CB 29.189 29.189 29.033 0.156 RESID 14 (E): H 7.582 7.582 8.698 -1.116 RESID 15 (E): N 119.464 119.464 120.654 -1.190 RESID 15 (E): HA 3.909 3.909 3.777 0.132 RESID 15 (E): C 178.367 178.367 178.693 -0.326 RESID 15 (E): CA 58.599 58.599 59.013 -0.414 RESID 15 (E): CB 29.035 29.035 28.524 0.511 RESID 15 (E): H 8.313 8.313 7.360 0.953 RESID 16 (A): N 122.073 122.073 121.099 0.974 RESID 16 (A): HA 3.778 3.778 4.135 -0.357 RESID 16 (A): C 179.245 179.245 179.561 -0.316 RESID 16 (A): CA 55.332 55.332 54.974 0.358 RESID 16 (A): CB 18.756 18.756 18.632 0.124 RESID 16 (A): H 8.427 8.427 7.501 0.926 RESID 17 (I): N 117.151 117.151 119.700 -2.549 RESID 17 (I): HA 3.099 3.099 3.573 -0.474 RESID 17 (I): C 177.196 177.196 178.007 -0.811 RESID 17 (I): CA 65.069 65.069 65.457 -0.387 RESID 17 (I): CB 36.634 36.634 37.700 -1.066 RESID 17 (I): H 8.177 8.177 7.804 0.373 RESID 18 (K): N 119.317 119.317 119.593 -0.276 RESID 18 (K): HA 3.669 3.669 3.906 -0.237 RESID 18 (K): C 178.279 178.279 179.174 -0.895 RESID 18 (K): CA 59.975 59.975 59.848 0.127 RESID 18 (K): CB 32.015 32.015 32.206 -0.191 RESID 18 (K): H 7.525 7.525 8.534 -1.009 RESID 19 (E): N 119.267 119.267 118.716 0.551 RESID 19 (E): HA 3.925 3.925 4.108 -0.183 RESID 19 (E): C 178.104 178.104 179.308 -1.204 RESID 19 (E): CA 58.905 58.905 59.023 -0.117 RESID 19 (E): CB 28.531 28.531 29.621 -1.090 RESID 19 (E): H 8.226 8.226 7.573 0.653 RESID 20 (L): N 120.447 120.447 120.278 0.169 RESID 20 (L): HA 3.923 3.923 4.231 -0.308 RESID 20 (L): C 179.991 179.991 178.228 1.763 RESID 20 (L): CA 58.102 58.102 57.513 0.589 RESID 20 (L): CB 40.825 40.825 42.119 -1.294 RESID 20 (L): H 8.018 8.018 8.499 -0.481 RESID 21 (V): N 124.479 124.479 117.124 7.355 RESID 21 (V): HA 3.818 3.818 3.825 -0.007 RESID 21 (V): C 177.431 177.431 177.641 -0.210 RESID 21 (V): CA 66.379 66.379 65.188 1.192 RESID 21 (V): CB 31.987 31.987 31.734 0.253 RESID 21 (V): H 9.048 9.048 7.823 1.225 RESID 22 (D): N 121.941 121.941 120.079 1.862 RESID 22 (D): HA 3.944 3.944 4.595 -0.651 RESID 22 (D): C 179.713 179.713 175.705 4.008 RESID 22 (D): CA 57.116 57.116 55.177 1.939 RESID 22 (D): CB 39.500 39.500 41.930 -2.430 RESID 22 (D): H 8.077 8.077 7.683 0.394 RESID 23 (A): N 116.831 116.831 120.058 -3.227 RESID 23 (A): HA 4.180 4.180 4.640 -0.460 RESID 23 (A): C 177.855 177.855 177.691 0.164 RESID 23 (A): CA 52.301 52.301 50.898 1.403 RESID 23 (A): CB 18.990 18.990 21.031 -2.041 RESID 23 (A): H 6.897 6.897 7.337 -0.440 RESID 24 (G): N 107.830 107.830 107.293 0.537 RESID 24 (G): C 174.665 174.665 175.487 -0.822 RESID 24 (G): CA 45.811 45.811 46.656 -0.845 RESID 24 (G): H 8.002 8.002 8.555 -0.553 RESID 25 (T): N 117.914 117.914 113.507 4.407 RESID 25 (T): HA 3.818 3.818 3.079 0.739 RESID 25 (T): C 173.187 173.187 173.164 0.023 RESID 25 (T): CA 64.001 64.001 63.536 0.465 RESID 25 (T): CB 69.674 69.674 68.537 1.137 RESID 25 (T): H 7.784 7.784 7.703 0.081 RESID 26 (A): N 128.480 128.480 122.979 5.501 RESID 26 (A): HA 3.997 3.997 4.520 -0.523 RESID 26 (A): C 177.884 177.884 176.497 1.387 RESID 26 (A): CA 53.109 53.109 51.775 1.334 RESID 26 (A): CB 18.868 18.868 20.395 -1.527 RESID 26 (A): H 8.749 8.749 8.127 0.622 RESID 27 (E): N 120.909 120.909 123.888 -2.979 RESID 27 (E): HA 2.239 2.239 3.253 -1.014 RESID 27 (E): C 178.631 178.631 176.813 1.818 RESID 27 (E): CA 57.838 57.838 58.776 -0.938 RESID 27 (E): CB 28.918 28.918 28.777 0.141 RESID 27 (E): H 8.150 8.150 8.851 -0.701 RESID 28 (K): N 117.447 117.447 117.163 0.284 RESID 28 (K): HA 3.789 3.789 3.755 0.034 RESID 28 (K): C 177.211 177.211 178.618 -1.407 RESID 28 (K): CA 58.090 58.090 58.107 -0.017 RESID 28 (K): CB 30.996 30.996 30.896 0.100 RESID 28 (K): H 7.989 7.989 8.179 -0.190 RESID 29 (Y): N 116.462 116.462 118.564 -2.102 RESID 29 (Y): HA 4.387 4.387 4.225 0.162 RESID 29 (Y): C 177.313 177.313 177.778 -0.465 RESID 29 (Y): CA 59.358 59.358 60.963 -1.605 RESID 29 (Y): CB 38.456 38.456 37.437 1.019 RESID 29 (Y): H 7.273 7.273 7.263 0.010 RESID 30 (F): N 119.334 119.334 118.103 1.231 RESID 30 (F): HA 4.080 4.080 4.264 -0.184 RESID 30 (F): C 178.762 178.762 176.905 1.857 RESID 30 (F): CA 58.572 58.572 59.033 -0.461 RESID 30 (F): CB 42.121 42.121 37.694 4.427 RESID 30 (F): H 7.991 7.991 7.603 0.388 RESID 31 (K): N 118.612 118.612 120.120 -1.508 RESID 31 (K): HA 3.904 3.904 4.312 -0.408 RESID 31 (K): C 177.694 177.694 178.767 -1.073 RESID 31 (K): CA 58.620 58.620 58.893 -0.273 RESID 31 (K): CB 31.552 31.552 31.913 -0.361 RESID 31 (K): H 7.916 7.916 7.506 0.410 RESID 32 (L): N 117.737 117.737 119.717 -1.980 RESID 32 (L): HA 3.765 3.765 4.127 -0.362 RESID 32 (L): C 177.021 177.021 178.174 -1.153 RESID 32 (L): CA 57.341 57.341 57.184 0.157 RESID 32 (L): CB 41.417 41.417 42.234 -0.817 RESID 32 (L): H 7.316 7.316 7.269 0.047 RESID 33 (I): N 119.064 119.064 113.678 5.386 RESID 33 (I): HA 3.652 3.652 4.060 -0.408 RESID 33 (I): C 177.489 177.489 177.900 -0.411 RESID 33 (I): CA 61.785 61.785 63.466 -1.681 RESID 33 (I): CB 35.702 35.702 37.691 -1.988 RESID 33 (I): H 7.620 7.620 8.127 -0.507 RESID 34 (A): N 119.319 119.319 121.946 -2.627 RESID 34 (A): HA 3.780 3.780 3.999 -0.219 RESID 34 (A): C 179.128 179.128 178.359 0.769 RESID 34 (A): CA 54.852 54.852 54.896 -0.044 RESID 34 (A): CB 18.250 18.250 18.175 0.075 RESID 34 (A): H 7.594 7.594 7.854 -0.260 RESID 35 (N): N 112.212 112.212 116.311 -4.099 RESID 35 (N): HA 4.493 4.493 4.639 -0.146 RESID 35 (N): C 175.265 175.265 175.062 0.203 RESID 35 (N): CA 52.596 52.596 53.815 -1.219 RESID 35 (N): CB 38.907 38.907 39.520 -0.613 RESID 35 (N): H 7.264 7.264 7.839 -0.575 RESID 36 (A): N 124.435 124.435 124.458 -0.023 RESID 36 (A): HA 4.009 4.009 4.271 -0.262 RESID 36 (A): C 177.826 177.826 177.259 0.567 RESID 36 (A): CA 53.137 53.137 52.225 0.912 RESID 36 (A): CB 19.517 19.517 18.660 0.857 RESID 36 (A): H 7.270 7.270 7.817 -0.547 RESID 37 (K): N 116.671 116.671 122.979 -6.308 RESID 37 (K): HA 4.173 4.173 4.035 0.138 RESID 37 (K): C 176.772 176.772 176.116 0.656 RESID 37 (K): CA 56.537 56.537 58.241 -1.704 RESID 37 (K): CB 34.899 34.899 32.655 2.244 RESID 37 (K): H 8.682 8.682 8.417 0.265 RESID 38 (T): N 106.220 106.220 108.418 -2.198 RESID 38 (T): HA 4.541 4.541 4.467 0.074 RESID 38 (T): C 173.816 173.816 175.629 -1.813 RESID 38 (T): CA 58.209 58.209 60.734 -2.525 RESID 38 (T): CB 72.726 72.726 70.793 1.933 RESID 38 (T): H 7.232 7.232 7.468 -0.236 RESID 39 (V): N 122.896 122.896 121.242 1.654 RESID 39 (V): HA 2.878 2.878 4.016 -1.138 RESID 39 (V): C 176.655 176.655 177.748 -1.093 RESID 39 (V): CA 67.118 67.118 65.890 1.228 RESID 39 (V): CB 31.260 31.260 31.693 -0.433 RESID 39 (V): H 8.835 8.835 8.665 0.170 RESID 40 (E): N 117.945 117.945 120.315 -2.370 RESID 40 (E): HA 3.782 3.782 4.165 -0.383 RESID 40 (E): C 179.362 179.362 178.942 0.420 RESID 40 (E): CA 59.924 59.924 59.174 0.750 RESID 40 (E): CB 28.256 28.256 28.351 -0.095 RESID 40 (E): H 8.735 8.735 8.951 -0.216 RESID 41 (G): N 108.576 108.576 107.416 1.160 RESID 41 (G): C 176.275 176.275 175.797 0.478 RESID 41 (G): CA 46.305 46.305 46.540 -0.235 RESID 41 (G): H 8.019 8.019 7.609 0.410 RESID 42 (V): N 122.823 122.823 122.246 0.577 RESID 42 (V): HA 3.743 3.743 3.946 -0.203 RESID 42 (V): C 177.211 177.211 177.801 -0.590 RESID 42 (V): CA 67.317 67.317 66.252 1.065 RESID 42 (V): CB 30.233 30.233 31.741 -1.508 RESID 42 (V): H 7.705 7.705 7.602 0.103 RESID 43 (W): N 119.439 119.439 119.142 0.297 RESID 43 (W): HA 4.312 4.312 4.444 -0.132 RESID 43 (W): C 178.879 178.879 178.271 0.608 RESID 43 (W): CA 59.233 59.233 61.923 -2.690 RESID 43 (W): CB 28.803 28.803 29.132 -0.329 RESID 43 (W): H 7.497 7.497 8.972 -1.475 RESID 44 (T): N 115.130 115.130 115.348 -0.218 RESID 44 (T): HA 3.877 3.877 4.090 -0.213 RESID 44 (T): C 177.299 177.299 176.383 0.916 RESID 44 (T): CA 66.178 66.178 65.886 0.292 RESID 44 (T): CB 68.938 68.938 68.451 0.488 RESID 44 (T): H 8.278 8.278 7.659 0.619 RESID 45 (L): N 123.159 123.159 122.355 0.804 RESID 45 (L): HA 3.939 3.939 4.033 -0.094 RESID 45 (L): C 178.235 178.235 178.113 0.122 RESID 45 (L): CA 57.647 57.647 57.834 -0.187 RESID 45 (L): CB 42.308 42.308 41.854 0.454 RESID 45 (L): H 7.835 7.835 7.770 0.065 RESID 46 (K): N 119.348 119.348 119.213 0.135 RESID 46 (K): HA 3.520 3.520 3.896 -0.376 RESID 46 (K): C 177.518 177.518 178.270 -0.752 RESID 46 (K): CA 60.558 60.558 59.878 0.680 RESID 46 (K): CB 30.225 30.225 31.768 -1.543 RESID 46 (K): H 8.521 8.521 7.961 0.560 RESID 47 (D): N 117.390 117.390 119.596 -2.206 RESID 47 (D): HA 3.736 3.736 4.384 -0.648 RESID 47 (D): C 178.689 178.689 178.121 0.568 RESID 47 (D): CA 57.139 57.139 57.275 -0.136 RESID 47 (D): CB 39.796 39.796 40.528 -0.732 RESID 47 (D): H 7.450 7.450 7.641 -0.191 RESID 48 (E): N 121.902 121.902 119.202 2.700 RESID 48 (E): HA 3.760 3.760 3.975 -0.215 RESID 48 (E): C 179.201 179.201 178.884 0.317 RESID 48 (E): CA 59.072 59.072 58.911 0.161 RESID 48 (E): CB 29.661 29.661 29.138 0.523 RESID 48 (E): H 7.732 7.732 7.468 0.264 RESID 49 (I): N 120.605 120.605 117.961 2.644 RESID 49 (I): HA 3.580 3.580 3.936 -0.356 RESID 49 (I): C 178.704 178.704 177.779 0.925 RESID 49 (I): CA 64.001 64.001 62.112 1.889 RESID 49 (I): CB 37.963 37.963 37.279 0.685 RESID 49 (I): H 8.551 8.551 7.432 1.119 RESID 50 (K): N 119.061 119.061 119.337 -0.276 RESID 50 (K): HA 3.709 3.709 4.163 -0.454 RESID 50 (K): C 177.753 177.753 177.785 -0.032 RESID 50 (K): CA 59.664 59.664 58.515 1.149 RESID 50 (K): CB 32.153 32.153 33.010 -0.857 RESID 50 (K): H 7.567 7.567 8.076 -0.509 RESID 51 (T): N 109.727 109.727 112.976 -3.249 RESID 51 (T): HA 4.148 4.148 4.362 -0.214 RESID 51 (T): C 175.440 175.440 175.485 -0.045 RESID 51 (T): CA 63.347 63.347 63.171 0.176 RESID 51 (T): CB 69.707 69.707 69.882 -0.175 RESID 51 (T): H 7.426 7.426 7.622 -0.196 RESID 52 (F): N 120.966 120.966 119.722 1.244 RESID 52 (F): HA 4.508 4.508 4.092 0.416 RESID 52 (F): C 176.816 176.816 175.604 1.212 RESID 52 (F): CA 56.960 56.960 58.968 -2.009 RESID 52 (F): CB 37.524 37.524 37.829 -0.305 RESID 52 (F): H 7.446 7.446 7.950 -0.504 RESID 53 (T): N 114.357 114.357 114.275 0.082 RESID 53 (T): HA 4.223 4.223 4.201 0.022 RESID 53 (T): C 180.987 180.987 174.877 6.110 RESID 53 (T): CA 58.214 58.214 64.305 -6.091 RESID 53 (T): CB 70.157 70.157 69.067 1.090 RESID 53 (T): H 7.953 7.953 8.206 -0.253 RESID 54 (V): N 122.097 122.097 123.908 -1.811 RESID 54 (V): HA 4.102 4.102 4.598 -0.496 RESID 54 (V): C 179.509 179.509 175.494 4.015 RESID 54 (V): CA 62.553 62.553 61.193 1.360 RESID 54 (V): CB 32.722 32.722 33.534 -0.812 RESID 54 (V): H 8.045 8.045 7.979 0.066 RESID 55 (T): N 118.590 118.590 114.757 3.833 RESID 55 (T): HA 4.235 4.235 4.602 -0.367 RESID 55 (T): CA 61.732 61.732 63.276 -1.544 RESID 55 (T): CB 69.869 69.869 69.463 0.406 RESID 55 (T): H 8.209 8.209 8.586 -0.377 N HA C CA CB H RESID 3 (Y): 3.983 -0.495 0.885 0.065 -1.907 0.536 RESID 4 (K): 0.810 -0.722 0.341 1.100 -0.465 -0.043 RESID 5 (L): -2.530 -0.135 0.221 0.151 0.850 -0.902 RESID 6 (I): -3.902 -0.145 1.298 -0.302 0.070 -0.153 RESID 7 (L): -0.899 -0.730 1.667 0.661 -1.586 -0.105 RESID 8 (N): -1.937 -0.359 -0.660 0.164 -2.019 -0.100 RESID 9 (L): -0.888 -0.366 -1.235 0.042 0.499 -0.535 RESID 10 (K): -0.103 -0.245 -0.166 0.683 1.138 -0.582 RESID 11 (Q): 0.318 -0.456 0.308 0.644 1.259 -0.616 RESID 12 (A): 0.770 0.383 0.801 1.359 -0.166 -0.155 RESID 13 (K): -3.398 -0.689 -0.865 1.415 0.723 -0.055 RESID 14 (E): -1.244 -0.371 1.523 0.432 0.156 -1.116 RESID 15 (E): -1.190 0.132 -0.326 -0.414 0.511 0.953 RESID 16 (A): 0.974 -0.357 -0.316 0.358 0.124 0.926 RESID 17 (I): -2.549 -0.474 -0.811 -0.387 -1.066 0.373 RESID 18 (K): -0.276 -0.237 -0.895 0.127 -0.191 -1.009 RESID 19 (E): 0.551 -0.183 -1.204 -0.117 -1.090 0.653 RESID 20 (L): 0.169 -0.308 1.763 0.589 -1.294 -0.481 RESID 21 (V): 7.355 -0.007 -0.210 1.192 0.253 1.225 RESID 22 (D): 1.862 -0.651 4.008 1.939 -2.430 0.394 RESID 23 (A): -3.227 -0.460 0.164 1.403 -2.041 -0.440 RESID 24 (G): 0.537 ----- -0.822 -0.845 ----- -0.553 RESID 25 (T): 4.407 0.739 0.023 0.465 1.137 0.081 RESID 26 (A): 5.501 -0.523 1.387 1.334 -1.527 0.622 RESID 27 (E): -2.979 -1.014 1.818 -0.938 0.141 -0.701 RESID 28 (K): 0.284 0.034 -1.407 -0.017 0.100 -0.190 RESID 29 (Y): -2.102 0.162 -0.465 -1.605 1.019 0.010 RESID 30 (F): 1.231 -0.184 1.857 -0.461 4.427 0.388 RESID 31 (K): -1.508 -0.408 -1.073 -0.273 -0.361 0.410 RESID 32 (L): -1.980 -0.362 -1.153 0.157 -0.817 0.047 RESID 33 (I): 5.386 -0.408 -0.411 -1.681 -1.988 -0.507 RESID 34 (A): -2.627 -0.219 0.769 -0.044 0.075 -0.260 RESID 35 (N): -4.099 -0.146 0.203 -1.219 -0.613 -0.575 RESID 36 (A): -0.023 -0.262 0.567 0.912 0.857 -0.547 RESID 37 (K): -6.308 0.138 0.656 -1.704 2.244 0.265 RESID 38 (T): -2.198 0.074 -1.813 -2.525 1.933 -0.236 RESID 39 (V): 1.654 -1.138 -1.093 1.228 -0.433 0.170 RESID 40 (E): -2.370 -0.383 0.420 0.750 -0.095 -0.216 RESID 41 (G): 1.160 ----- 0.478 -0.235 ----- 0.410 RESID 42 (V): 0.577 -0.203 -0.590 1.065 -1.508 0.103 RESID 43 (W): 0.297 -0.132 0.608 -2.690 -0.329 -1.475 RESID 44 (T): -0.218 -0.213 0.916 0.292 0.488 0.619 RESID 45 (L): 0.804 -0.094 0.122 -0.187 0.454 0.065 RESID 46 (K): 0.135 -0.376 -0.752 0.680 -1.543 0.560 RESID 47 (D): -2.206 -0.648 0.568 -0.136 -0.732 -0.191 RESID 48 (E): 2.700 -0.215 0.317 0.161 0.523 0.264 RESID 49 (I): 2.644 -0.356 0.925 1.889 0.685 1.119 RESID 50 (K): -0.276 -0.454 -0.032 1.149 -0.857 -0.509 RESID 51 (T): -3.249 -0.214 -0.045 0.176 -0.175 -0.196 RESID 52 (F): 1.244 0.416 1.212 -2.009 -0.305 -0.504 RESID 53 (T): 0.082 0.022 6.110 -6.091 1.090 -0.253 RESID 54 (V): -1.811 -0.496 4.015 1.360 -0.812 0.066 RESID 55 (T): 3.833 -0.367 ----- -1.544 0.406 -0.377 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 54 Average Difference: -0.119 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 52 Average Difference: 0.279 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 53 Average Difference: -0.351 +/- 1.434 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 54 Average Difference: 0.058 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 52 Average Difference: 0.103 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 54 Average Difference: 0.065 +/- 0.559 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 119.024 9.616 RESID 2 (T): HA 4.125 4.125 4.445 -0.320 RESID 2 (T): C 173.743 173.743 174.024 -0.281 RESID 2 (T): CA 61.651 61.651 62.840 -1.189 RESID 2 (T): CB 69.626 69.626 69.416 0.210 RESID 2 (T): H 7.994 7.994 8.257 -0.263 RESID 3 (Y): N 124.112 124.112 121.952 2.160 RESID 3 (Y): HA 4.182 4.182 4.595 -0.413 RESID 3 (Y): C 175.675 175.675 174.847 0.828 RESID 3 (Y): CA 58.300 58.300 57.447 0.853 RESID 3 (Y): CB 38.518 38.518 38.940 -0.422 RESID 3 (Y): H 8.325 8.325 8.014 0.311 RESID 4 (K): N 122.769 122.769 122.157 0.612 RESID 4 (K): HA 3.883 3.883 4.260 -0.377 RESID 4 (K): C 175.923 175.923 176.782 -0.859 RESID 4 (K): CA 56.423 56.423 56.450 -0.027 RESID 4 (K): CB 32.767 32.767 33.031 -0.264 RESID 4 (K): H 8.027 8.027 8.236 -0.209 RESID 5 (L): N 122.314 122.314 124.740 -2.426 RESID 5 (L): HA 4.060 4.060 4.249 -0.189 RESID 5 (L): C 177.167 177.167 177.084 0.083 RESID 5 (L): CA 55.289 55.289 55.247 0.042 RESID 5 (L): CB 42.015 42.015 40.130 1.885 RESID 5 (L): H 7.919 7.919 8.620 -0.701 RESID 6 (I): N 122.789 122.789 126.563 -3.774 RESID 6 (I): HA 3.865 3.865 4.023 -0.158 RESID 6 (I): C 176.231 176.231 175.234 0.997 RESID 6 (I): CA 61.390 61.390 61.688 -0.298 RESID 6 (I): CB 37.859 37.859 38.934 -1.075 RESID 6 (I): H 7.998 7.998 8.120 -0.122 RESID 7 (L): N 125.831 125.831 130.457 -4.626 RESID 7 (L): HA 4.180 4.180 4.515 -0.335 RESID 7 (L): C 177.079 177.079 175.975 1.104 RESID 7 (L): CA 55.056 55.056 54.914 0.142 RESID 7 (L): CB 42.718 42.718 41.669 1.049 RESID 7 (L): H 8.099 8.099 8.522 -0.423 RESID 8 (N): N 118.052 118.052 121.819 -3.767 RESID 8 (N): HA 4.474 4.474 4.994 -0.520 RESID 8 (N): C 175.250 175.250 175.084 0.166 RESID 8 (N): CA 52.483 52.483 52.048 0.435 RESID 8 (N): CB 38.877 38.877 42.216 -3.339 RESID 8 (N): H 8.058 8.058 8.152 -0.094 RESID 9 (L): N 121.908 121.908 118.844 3.064 RESID 9 (L): HA 3.652 3.652 4.585 -0.933 RESID 9 (L): C 177.065 177.065 177.802 -0.737 RESID 9 (L): CA 58.524 58.524 57.231 1.293 RESID 9 (L): CB 41.950 41.950 42.284 -0.334 RESID 9 (L): H 8.251 8.251 8.446 -0.195 RESID 10 (K): N 118.870 118.870 121.063 -2.193 RESID 10 (K): HA 3.660 3.660 3.962 -0.302 RESID 10 (K): C 178.689 178.689 178.353 0.336 RESID 10 (K): CA 59.800 59.800 60.179 -0.379 RESID 10 (K): CB 32.269 32.269 31.133 1.137 RESID 10 (K): H 7.940 7.940 8.603 -0.663 RESID 11 (Q): N 117.959 117.959 116.046 1.913 RESID 11 (Q): HA 3.897 3.897 4.025 -0.128 RESID 11 (Q): C 179.084 179.084 177.763 1.321 RESID 11 (Q): CA 59.185 59.185 58.731 0.454 RESID 11 (Q): CB 29.471 29.471 28.010 1.461 RESID 11 (Q): H 7.549 7.549 8.670 -1.121 RESID 12 (A): N 122.975 122.975 122.309 0.666 RESID 12 (A): HA 3.903 3.903 3.490 0.413 RESID 12 (A): C 179.596 179.596 178.812 0.784 RESID 12 (A): CA 55.423 55.423 54.048 1.375 RESID 12 (A): CB 18.216 18.216 18.285 -0.069 RESID 12 (A): H 8.363 8.363 8.399 -0.036 RESID 13 (K): N 116.930 116.930 120.170 -3.240 RESID 13 (K): HA 3.337 3.337 4.010 -0.673 RESID 13 (K): C 177.621 177.621 178.480 -0.859 RESID 13 (K): CA 60.687 60.687 59.271 1.416 RESID 13 (K): CB 32.883 32.883 31.953 0.930 RESID 13 (K): H 8.097 8.097 8.051 0.046 RESID 14 (E): N 116.977 116.977 119.294 -2.317 RESID 14 (E): HA 3.714 3.714 4.085 -0.371 RESID 14 (E): C 180.065 180.065 178.480 1.585 RESID 14 (E): CA 59.584 59.584 59.112 0.472 RESID 14 (E): CB 29.189 29.189 29.317 -0.128 RESID 14 (E): H 7.582 7.582 8.331 -0.749 RESID 15 (E): N 119.464 119.464 119.575 -0.111 RESID 15 (E): HA 3.909 3.909 3.767 0.142 RESID 15 (E): C 178.367 178.367 178.775 -0.408 RESID 15 (E): CA 58.599 58.599 59.041 -0.442 RESID 15 (E): CB 29.035 29.035 28.569 0.466 RESID 15 (E): H 8.313 8.313 7.433 0.880 RESID 16 (A): N 122.073 122.073 121.086 0.987 RESID 16 (A): HA 3.778 3.778 4.138 -0.360 RESID 16 (A): C 179.245 179.245 179.512 -0.267 RESID 16 (A): CA 55.332 55.332 54.953 0.379 RESID 16 (A): CB 18.756 18.756 18.588 0.168 RESID 16 (A): H 8.427 8.427 7.508 0.919 RESID 17 (I): N 117.151 117.151 119.740 -2.589 RESID 17 (I): HA 3.099 3.099 3.541 -0.442 RESID 17 (I): C 177.196 177.196 178.200 -1.004 RESID 17 (I): CA 65.069 65.069 65.552 -0.483 RESID 17 (I): CB 36.634 36.634 37.613 -0.979 RESID 17 (I): H 8.177 8.177 7.590 0.587 RESID 18 (K): N 119.317 119.317 119.028 0.289 RESID 18 (K): HA 3.669 3.669 3.939 -0.270 RESID 18 (K): C 178.279 178.279 179.434 -1.155 RESID 18 (K): CA 59.975 59.975 59.378 0.597 RESID 18 (K): CB 32.015 32.015 32.049 -0.034 RESID 18 (K): H 7.525 7.525 8.307 -0.782 RESID 19 (E): N 119.267 119.267 119.389 -0.122 RESID 19 (E): HA 3.925 3.925 4.103 -0.178 RESID 19 (E): C 178.104 178.104 179.312 -1.208 RESID 19 (E): CA 58.905 58.905 59.009 -0.104 RESID 19 (E): CB 28.531 28.531 29.572 -1.041 RESID 19 (E): H 8.226 8.226 7.641 0.585 RESID 20 (L): N 120.447 120.447 120.878 -0.431 RESID 20 (L): HA 3.923 3.923 4.196 -0.273 RESID 20 (L): C 179.991 179.991 179.037 0.954 RESID 20 (L): CA 58.102 58.102 58.176 -0.074 RESID 20 (L): CB 40.825 40.825 42.213 -1.388 RESID 20 (L): H 8.018 8.018 8.638 -0.620 RESID 21 (V): N 124.479 124.479 118.189 6.290 RESID 21 (V): HA 3.818 3.818 3.738 0.080 RESID 21 (V): C 177.431 177.431 177.634 -0.203 RESID 21 (V): CA 66.379 66.379 65.800 0.579 RESID 21 (V): CB 31.987 31.987 31.559 0.428 RESID 21 (V): H 9.048 9.048 7.993 1.055 RESID 22 (D): N 121.941 121.941 119.106 2.835 RESID 22 (D): HA 3.944 3.944 4.544 -0.600 RESID 22 (D): C 179.713 179.713 175.938 3.775 RESID 22 (D): CA 57.116 57.116 55.703 1.413 RESID 22 (D): CB 39.500 39.500 41.791 -2.291 RESID 22 (D): H 8.077 8.077 7.784 0.293 RESID 23 (A): N 116.831 116.831 120.676 -3.845 RESID 23 (A): HA 4.180 4.180 4.639 -0.459 RESID 23 (A): C 177.855 177.855 177.118 0.737 RESID 23 (A): CA 52.301 52.301 51.212 1.089 RESID 23 (A): CB 18.990 18.990 21.587 -2.597 RESID 23 (A): H 6.897 6.897 7.206 -0.309 RESID 24 (G): N 107.830 107.830 109.775 -1.945 RESID 24 (G): C 174.665 174.665 173.889 0.776 RESID 24 (G): CA 45.811 45.811 45.827 -0.016 RESID 24 (G): H 8.002 8.002 8.752 -0.750 RESID 25 (T): N 117.914 117.914 118.301 -0.387 RESID 25 (T): HA 3.818 3.818 3.802 0.016 RESID 25 (T): C 173.187 173.187 173.638 -0.451 RESID 25 (T): CA 64.001 64.001 61.577 2.424 RESID 25 (T): CB 69.674 69.674 70.113 -0.439 RESID 25 (T): H 7.784 7.784 8.253 -0.469 RESID 26 (A): N 128.480 128.480 121.599 6.881 RESID 26 (A): HA 3.997 3.997 4.473 -0.476 RESID 26 (A): C 177.884 177.884 177.025 0.859 RESID 26 (A): CA 53.109 53.109 52.096 1.013 RESID 26 (A): CB 18.868 18.868 20.074 -1.206 RESID 26 (A): H 8.749 8.749 7.782 0.967 RESID 27 (E): N 120.909 120.909 123.689 -2.780 RESID 27 (E): HA 2.239 2.239 3.383 -1.144 RESID 27 (E): C 178.631 178.631 176.609 2.022 RESID 27 (E): CA 57.838 57.838 58.936 -1.098 RESID 27 (E): CB 28.918 28.918 28.718 0.200 RESID 27 (E): H 8.150 8.150 8.859 -0.709 RESID 28 (K): N 117.447 117.447 117.369 0.078 RESID 28 (K): HA 3.789 3.789 3.761 0.028 RESID 28 (K): C 177.211 177.211 178.754 -1.543 RESID 28 (K): CA 58.090 58.090 57.879 0.211 RESID 28 (K): CB 30.996 30.996 30.734 0.262 RESID 28 (K): H 7.989 7.989 8.204 -0.215 RESID 29 (Y): N 116.462 116.462 118.255 -1.793 RESID 29 (Y): HA 4.387 4.387 4.258 0.129 RESID 29 (Y): C 177.313 177.313 177.802 -0.489 RESID 29 (Y): CA 59.358 59.358 60.590 -1.232 RESID 29 (Y): CB 38.456 38.456 37.917 0.539 RESID 29 (Y): H 7.273 7.273 7.401 -0.128 RESID 30 (F): N 119.334 119.334 117.831 1.503 RESID 30 (F): HA 4.080 4.080 4.432 -0.352 RESID 30 (F): C 178.762 178.762 177.207 1.555 RESID 30 (F): CA 58.572 58.572 58.755 -0.183 RESID 30 (F): CB 42.121 42.121 37.767 4.354 RESID 30 (F): H 7.991 7.991 7.543 0.448 RESID 31 (K): N 118.612 118.612 120.411 -1.799 RESID 31 (K): HA 3.904 3.904 4.349 -0.445 RESID 31 (K): C 177.694 177.694 178.948 -1.254 RESID 31 (K): CA 58.620 58.620 59.213 -0.593 RESID 31 (K): CB 31.552 31.552 32.483 -0.932 RESID 31 (K): H 7.916 7.916 7.334 0.582 RESID 32 (L): N 117.737 117.737 119.745 -2.008 RESID 32 (L): HA 3.765 3.765 4.081 -0.316 RESID 32 (L): C 177.021 177.021 178.962 -1.941 RESID 32 (L): CA 57.341 57.341 57.544 -0.203 RESID 32 (L): CB 41.417 41.417 42.416 -0.999 RESID 32 (L): H 7.316 7.316 7.431 -0.115 RESID 33 (I): N 119.064 119.064 114.611 4.453 RESID 33 (I): HA 3.652 3.652 3.894 -0.242 RESID 33 (I): C 177.489 177.489 177.961 -0.472 RESID 33 (I): CA 61.785 61.785 64.092 -2.307 RESID 33 (I): CB 35.702 35.702 37.258 -1.556 RESID 33 (I): H 7.620 7.620 8.136 -0.516 RESID 34 (A): N 119.319 119.319 121.892 -2.573 RESID 34 (A): HA 3.780 3.780 4.015 -0.235 RESID 34 (A): C 179.128 179.128 178.509 0.619 RESID 34 (A): CA 54.852 54.852 54.671 0.181 RESID 34 (A): CB 18.250 18.250 18.322 -0.072 RESID 34 (A): H 7.594 7.594 7.860 -0.266 RESID 35 (N): N 112.212 112.212 116.120 -3.908 RESID 35 (N): HA 4.493 4.493 4.650 -0.157 RESID 35 (N): C 175.265 175.265 175.452 -0.187 RESID 35 (N): CA 52.596 52.596 53.589 -0.993 RESID 35 (N): CB 38.907 38.907 39.096 -0.189 RESID 35 (N): H 7.264 7.264 7.686 -0.422 RESID 36 (A): N 124.435 124.435 123.045 1.390 RESID 36 (A): HA 4.009 4.009 4.288 -0.279 RESID 36 (A): C 177.826 177.826 177.155 0.671 RESID 36 (A): CA 53.137 53.137 52.725 0.412 RESID 36 (A): CB 19.517 19.517 19.455 0.062 RESID 36 (A): H 7.270 7.270 7.688 -0.418 RESID 37 (K): N 116.671 116.671 120.685 -4.014 RESID 37 (K): HA 4.173 4.173 4.223 -0.050 RESID 37 (K): C 176.772 176.772 176.396 0.376 RESID 37 (K): CA 56.537 56.537 57.266 -0.729 RESID 37 (K): CB 34.899 34.899 32.723 2.176 RESID 37 (K): H 8.682 8.682 8.560 0.122 RESID 38 (T): N 106.220 106.220 110.712 -4.492 RESID 38 (T): HA 4.541 4.541 4.502 0.039 RESID 38 (T): C 173.816 173.816 175.613 -1.797 RESID 38 (T): CA 58.209 58.209 60.418 -2.209 RESID 38 (T): CB 72.726 72.726 70.482 2.244 RESID 38 (T): H 7.232 7.232 7.445 -0.213 RESID 39 (V): N 122.896 122.896 121.906 0.990 RESID 39 (V): HA 2.878 2.878 3.886 -1.008 RESID 39 (V): C 176.655 176.655 177.567 -0.912 RESID 39 (V): CA 67.118 67.118 65.894 1.224 RESID 39 (V): CB 31.260 31.260 31.636 -0.376 RESID 39 (V): H 8.835 8.835 8.693 0.142 RESID 40 (E): N 117.945 117.945 120.550 -2.605 RESID 40 (E): HA 3.782 3.782 4.097 -0.315 RESID 40 (E): C 179.362 179.362 179.126 0.236 RESID 40 (E): CA 59.924 59.924 60.290 -0.366 RESID 40 (E): CB 28.256 28.256 28.563 -0.307 RESID 40 (E): H 8.735 8.735 9.077 -0.342 RESID 41 (G): N 108.576 108.576 106.643 1.933 RESID 41 (G): C 176.275 176.275 175.816 0.459 RESID 41 (G): CA 46.305 46.305 46.749 -0.444 RESID 41 (G): H 8.019 8.019 7.766 0.253 RESID 42 (V): N 122.823 122.823 122.609 0.214 RESID 42 (V): HA 3.743 3.743 3.920 -0.177 RESID 42 (V): C 177.211 177.211 177.705 -0.494 RESID 42 (V): CA 67.317 67.317 65.296 2.021 RESID 42 (V): CB 30.233 30.233 31.473 -1.240 RESID 42 (V): H 7.705 7.705 7.711 -0.006 RESID 43 (W): N 119.439 119.439 118.783 0.656 RESID 43 (W): HA 4.312 4.312 4.399 -0.087 RESID 43 (W): C 178.879 178.879 178.629 0.250 RESID 43 (W): CA 59.233 59.233 61.521 -2.288 RESID 43 (W): CB 28.803 28.803 29.113 -0.310 RESID 43 (W): H 7.497 7.497 9.074 -1.577 RESID 44 (T): N 115.130 115.130 113.923 1.207 RESID 44 (T): HA 3.877 3.877 4.081 -0.204 RESID 44 (T): C 177.299 177.299 176.488 0.811 RESID 44 (T): CA 66.178 66.178 65.788 0.390 RESID 44 (T): CB 68.938 68.938 68.417 0.521 RESID 44 (T): H 8.278 8.278 7.763 0.515 RESID 45 (L): N 123.159 123.159 122.763 0.396 RESID 45 (L): HA 3.939 3.939 4.086 -0.147 RESID 45 (L): C 178.235 178.235 178.234 0.001 RESID 45 (L): CA 57.647 57.647 57.745 -0.098 RESID 45 (L): CB 42.308 42.308 41.912 0.396 RESID 45 (L): H 7.835 7.835 7.617 0.218 RESID 46 (K): N 119.348 119.348 119.707 -0.359 RESID 46 (K): HA 3.520 3.520 3.990 -0.470 RESID 46 (K): C 177.518 177.518 178.714 -1.196 RESID 46 (K): CA 60.558 60.558 59.186 1.372 RESID 46 (K): CB 30.225 30.225 31.616 -1.391 RESID 46 (K): H 8.521 8.521 8.264 0.257 RESID 47 (D): N 117.390 117.390 120.962 -3.572 RESID 47 (D): HA 3.736 3.736 4.523 -0.787 RESID 47 (D): C 178.689 178.689 178.001 0.688 RESID 47 (D): CA 57.139 57.139 56.930 0.209 RESID 47 (D): CB 39.796 39.796 40.815 -1.019 RESID 47 (D): H 7.450 7.450 7.664 -0.214 RESID 48 (E): N 121.902 121.902 120.020 1.882 RESID 48 (E): HA 3.760 3.760 3.870 -0.110 RESID 48 (E): C 179.201 179.201 178.397 0.804 RESID 48 (E): CA 59.072 59.072 59.459 -0.387 RESID 48 (E): CB 29.661 29.661 29.461 0.200 RESID 48 (E): H 7.732 7.732 7.609 0.123 RESID 49 (I): N 120.605 120.605 118.295 2.310 RESID 49 (I): HA 3.580 3.580 3.848 -0.268 RESID 49 (I): C 178.704 178.704 177.225 1.479 RESID 49 (I): CA 64.001 64.001 62.817 1.184 RESID 49 (I): CB 37.963 37.963 37.644 0.319 RESID 49 (I): H 8.551 8.551 7.407 1.144 RESID 50 (K): N 119.061 119.061 119.663 -0.602 RESID 50 (K): HA 3.709 3.709 4.160 -0.451 RESID 50 (K): C 177.753 177.753 177.528 0.225 RESID 50 (K): CA 59.664 59.664 58.834 0.830 RESID 50 (K): CB 32.153 32.153 33.055 -0.902 RESID 50 (K): H 7.567 7.567 7.709 -0.142 RESID 51 (T): N 109.727 109.727 111.356 -1.629 RESID 51 (T): HA 4.148 4.148 4.333 -0.185 RESID 51 (T): C 175.440 175.440 175.526 -0.086 RESID 51 (T): CA 63.347 63.347 62.709 0.638 RESID 51 (T): CB 69.707 69.707 70.105 -0.398 RESID 51 (T): H 7.426 7.426 7.477 -0.051 RESID 52 (F): N 120.966 120.966 118.799 2.167 RESID 52 (F): HA 4.508 4.508 4.143 0.365 RESID 52 (F): C 176.816 176.816 174.985 1.831 RESID 52 (F): CA 56.960 56.960 59.595 -2.635 RESID 52 (F): CB 37.524 37.524 37.882 -0.358 RESID 52 (F): H 7.446 7.446 8.161 -0.715 RESID 53 (T): N 114.357 114.357 115.261 -0.904 RESID 53 (T): HA 4.223 4.223 4.451 -0.228 RESID 53 (T): C 180.987 180.987 173.524 7.463 RESID 53 (T): CA 58.214 58.214 61.852 -3.638 RESID 53 (T): CB 70.157 70.157 69.550 0.607 RESID 53 (T): H 7.953 7.953 7.744 0.209 RESID 54 (V): N 122.097 122.097 119.276 2.821 RESID 54 (V): HA 4.102 4.102 3.796 0.306 RESID 54 (V): C 179.509 179.509 174.334 5.175 RESID 54 (V): CA 62.553 62.553 64.073 -1.520 RESID 54 (V): CB 32.722 32.722 31.540 1.183 RESID 54 (V): H 8.045 8.045 8.155 -0.110 RESID 55 (T): N 118.590 118.590 114.174 4.416 RESID 55 (T): HA 4.235 4.235 4.443 -0.208 RESID 55 (T): CA 61.732 61.732 62.184 -0.452 RESID 55 (T): CB 69.869 69.869 69.053 0.816 RESID 55 (T): H 8.209 8.209 8.273 -0.064 N HA C CA CB H RESID 3 (Y): 2.160 -0.413 0.828 0.853 -0.422 0.311 RESID 4 (K): 0.612 -0.377 -0.859 -0.027 -0.264 -0.209 RESID 5 (L): -2.426 -0.189 0.083 0.042 1.885 -0.701 RESID 6 (I): -3.774 -0.158 0.997 -0.298 -1.075 -0.122 RESID 7 (L): -4.626 -0.335 1.104 0.142 1.049 -0.423 RESID 8 (N): -3.767 -0.520 0.166 0.435 -3.339 -0.094 RESID 9 (L): 3.064 -0.933 -0.737 1.293 -0.334 -0.195 RESID 10 (K): -2.193 -0.302 0.336 -0.379 1.137 -0.663 RESID 11 (Q): 1.913 -0.128 1.321 0.454 1.461 -1.121 RESID 12 (A): 0.666 0.413 0.784 1.375 -0.069 -0.036 RESID 13 (K): -3.240 -0.673 -0.859 1.416 0.930 0.046 RESID 14 (E): -2.317 -0.371 1.585 0.472 -0.128 -0.749 RESID 15 (E): -0.111 0.142 -0.408 -0.442 0.466 0.880 RESID 16 (A): 0.987 -0.360 -0.267 0.379 0.168 0.919 RESID 17 (I): -2.589 -0.442 -1.004 -0.483 -0.979 0.587 RESID 18 (K): 0.289 -0.270 -1.155 0.597 -0.034 -0.782 RESID 19 (E): -0.122 -0.178 -1.208 -0.104 -1.041 0.585 RESID 20 (L): -0.431 -0.273 0.954 -0.074 -1.388 -0.620 RESID 21 (V): 6.290 0.080 -0.203 0.579 0.428 1.055 RESID 22 (D): 2.835 -0.600 3.775 1.413 -2.291 0.293 RESID 23 (A): -3.845 -0.459 0.737 1.089 -2.597 -0.309 RESID 24 (G): -1.945 ----- 0.776 -0.016 ----- -0.750 RESID 25 (T): -0.387 0.016 -0.451 2.424 -0.439 -0.469 RESID 26 (A): 6.881 -0.476 0.859 1.013 -1.206 0.967 RESID 27 (E): -2.780 -1.144 2.022 -1.098 0.200 -0.709 RESID 28 (K): 0.078 0.028 -1.543 0.211 0.262 -0.215 RESID 29 (Y): -1.793 0.129 -0.489 -1.232 0.539 -0.128 RESID 30 (F): 1.503 -0.352 1.555 -0.183 4.354 0.448 RESID 31 (K): -1.799 -0.445 -1.254 -0.593 -0.932 0.582 RESID 32 (L): -2.008 -0.316 -1.941 -0.203 -0.999 -0.115 RESID 33 (I): 4.453 -0.242 -0.472 -2.307 -1.556 -0.516 RESID 34 (A): -2.573 -0.235 0.619 0.181 -0.072 -0.266 RESID 35 (N): -3.908 -0.157 -0.187 -0.993 -0.189 -0.422 RESID 36 (A): 1.390 -0.279 0.671 0.412 0.062 -0.418 RESID 37 (K): -4.014 -0.050 0.376 -0.729 2.176 0.122 RESID 38 (T): -4.492 0.039 -1.797 -2.209 2.244 -0.213 RESID 39 (V): 0.990 -1.008 -0.912 1.224 -0.376 0.142 RESID 40 (E): -2.605 -0.315 0.236 -0.366 -0.307 -0.342 RESID 41 (G): 1.933 ----- 0.459 -0.444 ----- 0.253 RESID 42 (V): 0.214 -0.177 -0.494 2.021 -1.240 -0.006 RESID 43 (W): 0.656 -0.087 0.250 -2.288 -0.310 -1.577 RESID 44 (T): 1.207 -0.204 0.811 0.390 0.521 0.515 RESID 45 (L): 0.396 -0.147 0.001 -0.098 0.396 0.218 RESID 46 (K): -0.359 -0.470 -1.196 1.372 -1.391 0.257 RESID 47 (D): -3.572 -0.787 0.688 0.209 -1.019 -0.214 RESID 48 (E): 1.882 -0.110 0.804 -0.387 0.200 0.123 RESID 49 (I): 2.310 -0.268 1.479 1.184 0.319 1.144 RESID 50 (K): -0.602 -0.451 0.225 0.830 -0.902 -0.142 RESID 51 (T): -1.629 -0.185 -0.086 0.638 -0.398 -0.051 RESID 52 (F): 2.167 0.365 1.831 -2.635 -0.358 -0.715 RESID 53 (T): -0.904 -0.228 7.463 -3.638 0.607 0.209 RESID 54 (V): 2.821 0.306 5.175 -1.520 1.183 -0.110 RESID 55 (T): 4.416 -0.208 ----- -0.452 0.816 -0.064 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 54 Average Difference: 0.057 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 52 Average Difference: 0.272 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.642 ppm Count: 53 Average Difference: -0.399 +/- 1.608 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 54 Average Difference: 0.032 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 52 Average Difference: 0.078 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 54 Average Difference: 0.075 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 115.968 12.672 RESID 2 (T): HA 4.125 4.125 4.123 0.002 RESID 2 (T): C 173.743 173.743 173.957 -0.214 RESID 2 (T): CA 61.651 61.651 62.377 -0.726 RESID 2 (T): CB 69.626 69.626 69.522 0.104 RESID 2 (T): H 7.994 7.994 7.777 0.217 RESID 3 (Y): N 124.112 124.112 123.092 1.020 RESID 3 (Y): HA 4.182 4.182 4.266 -0.084 RESID 3 (Y): C 175.675 175.675 176.344 -0.669 RESID 3 (Y): CA 58.300 58.300 59.302 -1.002 RESID 3 (Y): CB 38.518 38.518 38.785 -0.267 RESID 3 (Y): H 8.325 8.325 8.472 -0.147 RESID 4 (K): N 122.769 122.769 120.478 2.291 RESID 4 (K): HA 3.883 3.883 4.398 -0.515 RESID 4 (K): C 175.923 175.923 176.962 -1.039 RESID 4 (K): CA 56.423 56.423 56.084 0.339 RESID 4 (K): CB 32.767 32.767 32.588 0.179 RESID 4 (K): H 8.027 8.027 8.026 0.001 RESID 5 (L): N 122.314 122.314 127.620 -5.306 RESID 5 (L): HA 4.060 4.060 4.447 -0.387 RESID 5 (L): C 177.167 177.167 176.891 0.276 RESID 5 (L): CA 55.289 55.289 55.173 0.116 RESID 5 (L): CB 42.015 42.015 40.357 1.658 RESID 5 (L): H 7.919 7.919 8.938 -1.019 RESID 6 (I): N 122.789 122.789 121.599 1.190 RESID 6 (I): HA 3.865 3.865 4.275 -0.410 RESID 6 (I): C 176.231 176.231 174.603 1.628 RESID 6 (I): CA 61.390 61.390 59.962 1.428 RESID 6 (I): CB 37.859 37.859 37.988 -0.129 RESID 6 (I): H 7.998 7.998 7.779 0.219 RESID 7 (L): N 125.831 125.831 123.418 2.413 RESID 7 (L): HA 4.180 4.180 4.534 -0.354 RESID 7 (L): C 177.079 177.079 175.567 1.512 RESID 7 (L): CA 55.056 55.056 54.255 0.801 RESID 7 (L): CB 42.718 42.718 41.570 1.148 RESID 7 (L): H 8.099 8.099 7.750 0.349 RESID 8 (N): N 118.052 118.052 122.027 -3.975 RESID 8 (N): HA 4.474 4.474 5.060 -0.586 RESID 8 (N): C 175.250 175.250 176.338 -1.088 RESID 8 (N): CA 52.483 52.483 51.913 0.570 RESID 8 (N): CB 38.877 38.877 41.150 -2.273 RESID 8 (N): H 8.058 8.058 8.402 -0.344 RESID 9 (L): N 121.908 121.908 123.423 -1.515 RESID 9 (L): HA 3.652 3.652 4.122 -0.470 RESID 9 (L): C 177.065 177.065 178.341 -1.276 RESID 9 (L): CA 58.524 58.524 57.996 0.528 RESID 9 (L): CB 41.950 41.950 41.206 0.744 RESID 9 (L): H 8.251 8.251 8.756 -0.505 RESID 10 (K): N 118.870 118.870 120.707 -1.837 RESID 10 (K): HA 3.660 3.660 3.896 -0.236 RESID 10 (K): C 178.689 178.689 178.279 0.410 RESID 10 (K): CA 59.800 59.800 59.267 0.533 RESID 10 (K): CB 32.269 32.269 31.401 0.868 RESID 10 (K): H 7.940 7.940 8.584 -0.644 RESID 11 (Q): N 117.959 117.959 117.453 0.506 RESID 11 (Q): HA 3.897 3.897 4.062 -0.165 RESID 11 (Q): C 179.084 179.084 178.522 0.562 RESID 11 (Q): CA 59.185 59.185 58.505 0.680 RESID 11 (Q): CB 29.471 29.471 28.066 1.405 RESID 11 (Q): H 7.549 7.549 7.991 -0.442 RESID 12 (A): N 122.975 122.975 121.739 1.236 RESID 12 (A): HA 3.903 3.903 3.565 0.338 RESID 12 (A): C 179.596 179.596 178.552 1.044 RESID 12 (A): CA 55.423 55.423 54.313 1.110 RESID 12 (A): CB 18.216 18.216 18.120 0.096 RESID 12 (A): H 8.363 8.363 8.517 -0.154 RESID 13 (K): N 116.930 116.930 119.934 -3.004 RESID 13 (K): HA 3.337 3.337 4.012 -0.675 RESID 13 (K): C 177.621 177.621 178.462 -0.841 RESID 13 (K): CA 60.687 60.687 59.253 1.434 RESID 13 (K): CB 32.883 32.883 31.701 1.182 RESID 13 (K): H 8.097 8.097 7.561 0.536 RESID 14 (E): N 116.977 116.977 119.386 -2.409 RESID 14 (E): HA 3.714 3.714 4.087 -0.373 RESID 14 (E): C 180.065 180.065 178.507 1.558 RESID 14 (E): CA 59.584 59.584 59.024 0.560 RESID 14 (E): CB 29.189 29.189 29.253 -0.065 RESID 14 (E): H 7.582 7.582 8.040 -0.458 RESID 15 (E): N 119.464 119.464 119.578 -0.114 RESID 15 (E): HA 3.909 3.909 3.758 0.151 RESID 15 (E): C 178.367 178.367 178.749 -0.382 RESID 15 (E): CA 58.599 58.599 59.041 -0.442 RESID 15 (E): CB 29.035 29.035 28.542 0.493 RESID 15 (E): H 8.313 8.313 7.409 0.904 RESID 16 (A): N 122.073 122.073 121.813 0.260 RESID 16 (A): HA 3.778 3.778 4.023 -0.245 RESID 16 (A): C 179.245 179.245 179.402 -0.157 RESID 16 (A): CA 55.332 55.332 55.271 0.061 RESID 16 (A): CB 18.756 18.756 18.482 0.274 RESID 16 (A): H 8.427 8.427 7.588 0.839 RESID 17 (I): N 117.151 117.151 119.560 -2.409 RESID 17 (I): HA 3.099 3.099 3.675 -0.576 RESID 17 (I): C 177.196 177.196 178.272 -1.076 RESID 17 (I): CA 65.069 65.069 64.394 0.675 RESID 17 (I): CB 36.634 36.634 36.803 -0.169 RESID 17 (I): H 8.177 8.177 7.666 0.511 RESID 18 (K): N 119.317 119.317 119.793 -0.476 RESID 18 (K): HA 3.669 3.669 3.908 -0.239 RESID 18 (K): C 178.279 178.279 179.333 -1.054 RESID 18 (K): CA 59.975 59.975 60.287 -0.312 RESID 18 (K): CB 32.015 32.015 32.416 -0.401 RESID 18 (K): H 7.525 7.525 8.485 -0.960 RESID 19 (E): N 119.267 119.267 119.309 -0.042 RESID 19 (E): HA 3.925 3.925 4.075 -0.150 RESID 19 (E): C 178.104 178.104 179.373 -1.269 RESID 19 (E): CA 58.905 58.905 59.074 -0.169 RESID 19 (E): CB 28.531 28.531 29.509 -0.978 RESID 19 (E): H 8.226 8.226 7.670 0.556 RESID 20 (L): N 120.447 120.447 120.286 0.161 RESID 20 (L): HA 3.923 3.923 4.225 -0.302 RESID 20 (L): C 179.991 179.991 179.346 0.645 RESID 20 (L): CA 58.102 58.102 58.135 -0.032 RESID 20 (L): CB 40.825 40.825 42.279 -1.454 RESID 20 (L): H 8.018 8.018 8.623 -0.605 RESID 21 (V): N 124.479 124.479 118.720 5.759 RESID 21 (V): HA 3.818 3.818 3.831 -0.013 RESID 21 (V): C 177.431 177.431 177.684 -0.253 RESID 21 (V): CA 66.379 66.379 64.963 1.416 RESID 21 (V): CB 31.987 31.987 31.292 0.695 RESID 21 (V): H 9.048 9.048 8.081 0.967 RESID 22 (D): N 121.941 121.941 119.276 2.665 RESID 22 (D): HA 3.944 3.944 4.538 -0.594 RESID 22 (D): C 179.713 179.713 175.901 3.812 RESID 22 (D): CA 57.116 57.116 55.271 1.845 RESID 22 (D): CB 39.500 39.500 41.663 -2.163 RESID 22 (D): H 8.077 8.077 7.908 0.169 RESID 23 (A): N 116.831 116.831 120.355 -3.524 RESID 23 (A): HA 4.180 4.180 4.583 -0.403 RESID 23 (A): C 177.855 177.855 176.321 1.534 RESID 23 (A): CA 52.301 52.301 51.086 1.215 RESID 23 (A): CB 18.990 18.990 21.698 -2.708 RESID 23 (A): H 6.897 6.897 7.154 -0.257 RESID 24 (G): N 107.830 107.830 108.585 -0.755 RESID 24 (G): C 174.665 174.665 173.892 0.773 RESID 24 (G): CA 45.811 45.811 46.129 -0.318 RESID 24 (G): H 8.002 8.002 8.524 -0.522 RESID 25 (T): N 117.914 117.914 117.624 0.290 RESID 25 (T): HA 3.818 3.818 4.234 -0.416 RESID 25 (T): C 173.187 173.187 172.958 0.229 RESID 25 (T): CA 64.001 64.001 60.810 3.191 RESID 25 (T): CB 69.674 69.674 71.152 -1.478 RESID 25 (T): H 7.784 7.784 8.088 -0.304 RESID 26 (A): N 128.480 128.480 123.840 4.640 RESID 26 (A): HA 3.997 3.997 4.796 -0.799 RESID 26 (A): C 177.884 177.884 177.455 0.429 RESID 26 (A): CA 53.109 53.109 51.224 1.885 RESID 26 (A): CB 18.868 18.868 19.843 -0.975 RESID 26 (A): H 8.749 8.749 8.841 -0.092 RESID 27 (E): N 120.909 120.909 125.740 -4.831 RESID 27 (E): HA 2.239 2.239 3.329 -1.090 RESID 27 (E): C 178.631 178.631 176.596 2.035 RESID 27 (E): CA 57.838 57.838 59.136 -1.298 RESID 27 (E): CB 28.918 28.918 28.375 0.543 RESID 27 (E): H 8.150 8.150 8.990 -0.840 RESID 28 (K): N 117.447 117.447 117.361 0.086 RESID 28 (K): HA 3.789 3.789 3.752 0.037 RESID 28 (K): C 177.211 177.211 178.789 -1.578 RESID 28 (K): CA 58.090 58.090 57.967 0.123 RESID 28 (K): CB 30.996 30.996 30.854 0.142 RESID 28 (K): H 7.989 7.989 8.004 -0.015 RESID 29 (Y): N 116.462 116.462 119.021 -2.559 RESID 29 (Y): HA 4.387 4.387 4.137 0.250 RESID 29 (Y): C 177.313 177.313 177.792 -0.479 RESID 29 (Y): CA 59.358 59.358 61.271 -1.913 RESID 29 (Y): CB 38.456 38.456 37.320 1.136 RESID 29 (Y): H 7.273 7.273 8.106 -0.833 RESID 30 (F): N 119.334 119.334 117.169 2.165 RESID 30 (F): HA 4.080 4.080 4.298 -0.218 RESID 30 (F): C 178.762 178.762 177.361 1.401 RESID 30 (F): CA 58.572 58.572 59.026 -0.454 RESID 30 (F): CB 42.121 42.121 37.654 4.467 RESID 30 (F): H 7.991 7.991 7.506 0.485 RESID 31 (K): N 118.612 118.612 120.309 -1.697 RESID 31 (K): HA 3.904 3.904 4.311 -0.407 RESID 31 (K): C 177.694 177.694 178.977 -1.283 RESID 31 (K): CA 58.620 58.620 59.052 -0.432 RESID 31 (K): CB 31.552 31.552 32.468 -0.916 RESID 31 (K): H 7.916 7.916 7.292 0.624 RESID 32 (L): N 117.737 117.737 120.412 -2.675 RESID 32 (L): HA 3.765 3.765 4.059 -0.294 RESID 32 (L): C 177.021 177.021 179.064 -2.043 RESID 32 (L): CA 57.341 57.341 57.784 -0.443 RESID 32 (L): CB 41.417 41.417 42.490 -1.073 RESID 32 (L): H 7.316 7.316 7.651 -0.335 RESID 33 (I): N 119.064 119.064 115.174 3.890 RESID 33 (I): HA 3.652 3.652 3.814 -0.162 RESID 33 (I): C 177.489 177.489 177.991 -0.502 RESID 33 (I): CA 61.785 61.785 64.387 -2.602 RESID 33 (I): CB 35.702 35.702 37.142 -1.440 RESID 33 (I): H 7.620 7.620 8.576 -0.956 RESID 34 (A): N 119.319 119.319 122.154 -2.835 RESID 34 (A): HA 3.780 3.780 4.032 -0.252 RESID 34 (A): C 179.128 179.128 178.328 0.800 RESID 34 (A): CA 54.852 54.852 54.631 0.221 RESID 34 (A): CB 18.250 18.250 18.340 -0.090 RESID 34 (A): H 7.594 7.594 7.782 -0.188 RESID 35 (N): N 112.212 112.212 115.384 -3.172 RESID 35 (N): HA 4.493 4.493 4.660 -0.167 RESID 35 (N): C 175.265 175.265 175.417 -0.152 RESID 35 (N): CA 52.596 52.596 53.634 -1.038 RESID 35 (N): CB 38.907 38.907 38.691 0.215 RESID 35 (N): H 7.264 7.264 7.554 -0.290 RESID 36 (A): N 124.435 124.435 122.828 1.607 RESID 36 (A): HA 4.009 4.009 4.198 -0.189 RESID 36 (A): C 177.826 177.826 177.267 0.559 RESID 36 (A): CA 53.137 53.137 52.676 0.461 RESID 36 (A): CB 19.517 19.517 19.525 -0.008 RESID 36 (A): H 7.270 7.270 7.665 -0.395 RESID 37 (K): N 116.671 116.671 120.101 -3.430 RESID 37 (K): HA 4.173 4.173 4.258 -0.085 RESID 37 (K): C 176.772 176.772 176.612 0.160 RESID 37 (K): CA 56.537 56.537 57.244 -0.707 RESID 37 (K): CB 34.899 34.899 32.856 2.043 RESID 37 (K): H 8.682 8.682 8.537 0.145 RESID 38 (T): N 106.220 106.220 110.829 -4.609 RESID 38 (T): HA 4.541 4.541 4.538 0.003 RESID 38 (T): C 173.816 173.816 175.742 -1.926 RESID 38 (T): CA 58.209 58.209 60.051 -1.842 RESID 38 (T): CB 72.726 72.726 70.749 1.977 RESID 38 (T): H 7.232 7.232 7.494 -0.262 RESID 39 (V): N 122.896 122.896 121.676 1.220 RESID 39 (V): HA 2.878 2.878 3.926 -1.048 RESID 39 (V): C 176.655 176.655 177.281 -0.626 RESID 39 (V): CA 67.118 67.118 65.681 1.437 RESID 39 (V): CB 31.260 31.260 31.250 0.010 RESID 39 (V): H 8.835 8.835 8.856 -0.021 RESID 40 (E): N 117.945 117.945 120.864 -2.919 RESID 40 (E): HA 3.782 3.782 4.143 -0.361 RESID 40 (E): C 179.362 179.362 179.049 0.313 RESID 40 (E): CA 59.924 59.924 59.876 0.048 RESID 40 (E): CB 28.256 28.256 28.748 -0.492 RESID 40 (E): H 8.735 8.735 9.046 -0.311 RESID 41 (G): N 108.576 108.576 106.604 1.972 RESID 41 (G): C 176.275 176.275 175.744 0.531 RESID 41 (G): CA 46.305 46.305 46.724 -0.419 RESID 41 (G): H 8.019 8.019 7.777 0.242 RESID 42 (V): N 122.823 122.823 122.458 0.365 RESID 42 (V): HA 3.743 3.743 3.934 -0.191 RESID 42 (V): C 177.211 177.211 177.556 -0.345 RESID 42 (V): CA 67.317 67.317 66.336 0.981 RESID 42 (V): CB 30.233 30.233 31.713 -1.480 RESID 42 (V): H 7.705 7.705 7.760 -0.055 RESID 43 (W): N 119.439 119.439 118.809 0.630 RESID 43 (W): HA 4.312 4.312 4.427 -0.115 RESID 43 (W): C 178.879 178.879 178.766 0.113 RESID 43 (W): CA 59.233 59.233 61.422 -2.188 RESID 43 (W): CB 28.803 28.803 29.146 -0.343 RESID 43 (W): H 7.497 7.497 9.212 -1.715 RESID 44 (T): N 115.130 115.130 114.083 1.047 RESID 44 (T): HA 3.877 3.877 4.087 -0.210 RESID 44 (T): C 177.299 177.299 176.388 0.911 RESID 44 (T): CA 66.178 66.178 65.691 0.487 RESID 44 (T): CB 68.938 68.938 68.601 0.337 RESID 44 (T): H 8.278 8.278 7.711 0.567 RESID 45 (L): N 123.159 123.159 123.465 -0.306 RESID 45 (L): HA 3.939 3.939 4.053 -0.114 RESID 45 (L): C 178.235 178.235 178.161 0.074 RESID 45 (L): CA 57.647 57.647 58.587 -0.940 RESID 45 (L): CB 42.308 42.308 41.978 0.330 RESID 45 (L): H 7.835 7.835 7.692 0.143 RESID 46 (K): N 119.348 119.348 118.114 1.234 RESID 46 (K): HA 3.520 3.520 3.876 -0.356 RESID 46 (K): C 177.518 177.518 178.363 -0.845 RESID 46 (K): CA 60.558 60.558 59.329 1.229 RESID 46 (K): CB 30.225 30.225 31.302 -1.077 RESID 46 (K): H 8.521 8.521 8.371 0.150 RESID 47 (D): N 117.390 117.390 119.706 -2.316 RESID 47 (D): HA 3.736 3.736 4.359 -0.623 RESID 47 (D): C 178.689 178.689 178.355 0.334 RESID 47 (D): CA 57.139 57.139 57.785 -0.646 RESID 47 (D): CB 39.796 39.796 40.715 -0.919 RESID 47 (D): H 7.450 7.450 7.816 -0.366 RESID 48 (E): N 121.902 121.902 117.279 4.623 RESID 48 (E): HA 3.760 3.760 3.971 -0.211 RESID 48 (E): C 179.201 179.201 178.327 0.874 RESID 48 (E): CA 59.072 59.072 58.962 0.110 RESID 48 (E): CB 29.661 29.661 29.422 0.239 RESID 48 (E): H 7.732 7.732 7.619 0.113 RESID 49 (I): N 120.605 120.605 119.894 0.711 RESID 49 (I): HA 3.580 3.580 3.825 -0.245 RESID 49 (I): C 178.704 178.704 177.994 0.710 RESID 49 (I): CA 64.001 64.001 63.469 0.531 RESID 49 (I): CB 37.963 37.963 36.963 1.000 RESID 49 (I): H 8.551 8.551 7.632 0.919 RESID 50 (K): N 119.061 119.061 120.383 -1.322 RESID 50 (K): HA 3.709 3.709 4.153 -0.444 RESID 50 (K): C 177.753 177.753 178.160 -0.407 RESID 50 (K): CA 59.664 59.664 59.106 0.558 RESID 50 (K): CB 32.153 32.153 32.733 -0.580 RESID 50 (K): H 7.567 7.567 7.955 -0.388 RESID 51 (T): N 109.727 109.727 112.219 -2.492 RESID 51 (T): HA 4.148 4.148 4.302 -0.154 RESID 51 (T): C 175.440 175.440 174.916 0.524 RESID 51 (T): CA 63.347 63.347 63.922 -0.575 RESID 51 (T): CB 69.707 69.707 70.105 -0.398 RESID 51 (T): H 7.426 7.426 7.550 -0.124 RESID 52 (F): N 120.966 120.966 118.893 2.073 RESID 52 (F): HA 4.508 4.508 4.159 0.349 RESID 52 (F): C 176.816 176.816 175.761 1.055 RESID 52 (F): CA 56.960 56.960 58.975 -2.015 RESID 52 (F): CB 37.524 37.524 37.694 -0.170 RESID 52 (F): H 7.446 7.446 8.509 -1.063 RESID 53 (T): N 114.357 114.357 112.730 1.627 RESID 53 (T): HA 4.223 4.223 4.260 -0.037 RESID 53 (T): C 180.987 180.987 174.576 6.411 RESID 53 (T): CA 58.214 58.214 64.277 -6.063 RESID 53 (T): CB 70.157 70.157 69.455 0.702 RESID 53 (T): H 7.953 7.953 8.335 -0.383 RESID 54 (V): N 122.097 122.097 119.307 2.790 RESID 54 (V): HA 4.102 4.102 4.416 -0.314 RESID 54 (V): C 179.509 179.509 175.379 4.130 RESID 54 (V): CA 62.553 62.553 60.582 1.971 RESID 54 (V): CB 32.722 32.722 32.478 0.243 RESID 54 (V): H 8.045 8.045 7.527 0.518 RESID 55 (T): N 118.590 118.590 117.916 0.674 RESID 55 (T): HA 4.235 4.235 4.653 -0.418 RESID 55 (T): CA 61.732 61.732 61.490 0.242 RESID 55 (T): CB 69.869 69.869 70.658 -0.789 RESID 55 (T): H 8.209 8.209 8.225 -0.016 N HA C CA CB H RESID 3 (Y): 1.020 -0.084 -0.669 -1.002 -0.267 -0.147 RESID 4 (K): 2.291 -0.515 -1.039 0.339 0.179 0.001 RESID 5 (L): -5.306 -0.387 0.276 0.116 1.658 -1.019 RESID 6 (I): 1.190 -0.410 1.628 1.428 -0.129 0.219 RESID 7 (L): 2.413 -0.354 1.512 0.801 1.148 0.349 RESID 8 (N): -3.975 -0.586 -1.088 0.570 -2.273 -0.344 RESID 9 (L): -1.515 -0.470 -1.276 0.528 0.744 -0.505 RESID 10 (K): -1.837 -0.236 0.410 0.533 0.868 -0.644 RESID 11 (Q): 0.506 -0.165 0.562 0.680 1.405 -0.442 RESID 12 (A): 1.236 0.338 1.044 1.110 0.096 -0.154 RESID 13 (K): -3.004 -0.675 -0.841 1.434 1.182 0.536 RESID 14 (E): -2.409 -0.373 1.558 0.560 -0.065 -0.458 RESID 15 (E): -0.114 0.151 -0.382 -0.442 0.493 0.904 RESID 16 (A): 0.260 -0.245 -0.157 0.061 0.274 0.839 RESID 17 (I): -2.409 -0.576 -1.076 0.675 -0.169 0.511 RESID 18 (K): -0.476 -0.239 -1.054 -0.312 -0.401 -0.960 RESID 19 (E): -0.042 -0.150 -1.269 -0.169 -0.978 0.556 RESID 20 (L): 0.161 -0.302 0.645 -0.032 -1.454 -0.605 RESID 21 (V): 5.759 -0.013 -0.253 1.416 0.695 0.967 RESID 22 (D): 2.665 -0.594 3.812 1.845 -2.163 0.169 RESID 23 (A): -3.524 -0.403 1.534 1.215 -2.708 -0.257 RESID 24 (G): -0.755 ----- 0.773 -0.318 ----- -0.522 RESID 25 (T): 0.290 -0.416 0.229 3.191 -1.478 -0.304 RESID 26 (A): 4.640 -0.799 0.429 1.885 -0.975 -0.092 RESID 27 (E): -4.831 -1.090 2.035 -1.298 0.543 -0.840 RESID 28 (K): 0.086 0.037 -1.578 0.123 0.142 -0.015 RESID 29 (Y): -2.559 0.250 -0.479 -1.913 1.136 -0.833 RESID 30 (F): 2.165 -0.218 1.401 -0.454 4.467 0.485 RESID 31 (K): -1.697 -0.407 -1.283 -0.432 -0.916 0.624 RESID 32 (L): -2.675 -0.294 -2.043 -0.443 -1.073 -0.335 RESID 33 (I): 3.890 -0.162 -0.502 -2.602 -1.440 -0.956 RESID 34 (A): -2.835 -0.252 0.800 0.221 -0.090 -0.188 RESID 35 (N): -3.172 -0.167 -0.152 -1.038 0.215 -0.290 RESID 36 (A): 1.607 -0.189 0.559 0.461 -0.008 -0.395 RESID 37 (K): -3.430 -0.085 0.160 -0.707 2.043 0.145 RESID 38 (T): -4.609 0.003 -1.926 -1.842 1.977 -0.262 RESID 39 (V): 1.220 -1.048 -0.626 1.437 0.010 -0.021 RESID 40 (E): -2.919 -0.361 0.313 0.048 -0.492 -0.311 RESID 41 (G): 1.972 ----- 0.531 -0.419 ----- 0.242 RESID 42 (V): 0.365 -0.191 -0.345 0.981 -1.480 -0.055 RESID 43 (W): 0.630 -0.115 0.113 -2.188 -0.343 -1.715 RESID 44 (T): 1.047 -0.210 0.911 0.487 0.337 0.567 RESID 45 (L): -0.306 -0.114 0.074 -0.940 0.330 0.143 RESID 46 (K): 1.234 -0.356 -0.845 1.229 -1.077 0.150 RESID 47 (D): -2.316 -0.623 0.334 -0.646 -0.919 -0.366 RESID 48 (E): 4.623 -0.211 0.874 0.110 0.239 0.113 RESID 49 (I): 0.711 -0.245 0.710 0.531 1.000 0.919 RESID 50 (K): -1.322 -0.444 -0.407 0.558 -0.580 -0.388 RESID 51 (T): -2.492 -0.154 0.524 -0.575 -0.398 -0.124 RESID 52 (F): 2.073 0.349 1.055 -2.015 -0.170 -1.063 RESID 53 (T): 1.627 -0.037 6.411 -6.063 0.702 -0.383 RESID 54 (V): 2.790 -0.314 4.130 1.971 0.243 0.518 RESID 55 (T): 0.674 -0.418 ----- 0.242 -0.789 -0.016 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 54 Average Difference: -0.024 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 52 Average Difference: 0.280 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.502 ppm Count: 53 Average Difference: -0.299 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 54 Average Difference: -0.004 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 52 Average Difference: 0.012 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 54 Average Difference: 0.108 +/- 0.558 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 112.573 16.067 RESID 2 (T): HA 4.125 4.125 4.440 -0.315 RESID 2 (T): C 173.743 173.743 173.233 0.510 RESID 2 (T): CA 61.651 61.651 62.075 -0.424 RESID 2 (T): CB 69.626 69.626 69.472 0.155 RESID 2 (T): H 7.994 7.994 8.059 -0.065 RESID 3 (Y): N 124.112 124.112 123.069 1.043 RESID 3 (Y): HA 4.182 4.182 4.647 -0.465 RESID 3 (Y): C 175.675 175.675 174.069 1.606 RESID 3 (Y): CA 58.300 58.300 56.736 1.564 RESID 3 (Y): CB 38.518 38.518 40.314 -1.796 RESID 3 (Y): H 8.325 8.325 7.785 0.540 RESID 4 (K): N 122.769 122.769 124.369 -1.600 RESID 4 (K): HA 3.883 3.883 4.500 -0.617 RESID 4 (K): C 175.923 175.923 176.292 -0.369 RESID 4 (K): CA 56.423 56.423 55.681 0.742 RESID 4 (K): CB 32.767 32.767 34.088 -1.321 RESID 4 (K): H 8.027 8.027 8.454 -0.427 RESID 5 (L): N 122.314 122.314 122.399 -0.085 RESID 5 (L): HA 4.060 4.060 4.324 -0.264 RESID 5 (L): C 177.167 177.167 176.603 0.564 RESID 5 (L): CA 55.289 55.289 54.963 0.326 RESID 5 (L): CB 42.015 42.015 40.474 1.540 RESID 5 (L): H 7.919 7.919 8.665 -0.746 RESID 6 (I): N 122.789 122.789 125.158 -2.369 RESID 6 (I): HA 3.865 3.865 4.084 -0.219 RESID 6 (I): C 176.231 176.231 175.028 1.203 RESID 6 (I): CA 61.390 61.390 61.036 0.354 RESID 6 (I): CB 37.859 37.859 37.335 0.524 RESID 6 (I): H 7.998 7.998 8.205 -0.207 RESID 7 (L): N 125.831 125.831 130.239 -4.408 RESID 7 (L): HA 4.180 4.180 4.575 -0.395 RESID 7 (L): C 177.079 177.079 176.691 0.388 RESID 7 (L): CA 55.056 55.056 54.565 0.491 RESID 7 (L): CB 42.718 42.718 43.134 -0.416 RESID 7 (L): H 8.099 8.099 8.311 -0.212 RESID 8 (N): N 118.052 118.052 116.978 1.074 RESID 8 (N): HA 4.474 4.474 4.963 -0.489 RESID 8 (N): C 175.250 175.250 174.742 0.508 RESID 8 (N): CA 52.483 52.483 52.345 0.138 RESID 8 (N): CB 38.877 38.877 40.658 -1.781 RESID 8 (N): H 8.058 8.058 8.153 -0.095 RESID 9 (L): N 121.908 121.908 119.524 2.384 RESID 9 (L): HA 3.652 3.652 4.678 -1.026 RESID 9 (L): C 177.065 177.065 177.807 -0.742 RESID 9 (L): CA 58.524 58.524 56.911 1.613 RESID 9 (L): CB 41.950 41.950 41.919 0.031 RESID 9 (L): H 8.251 8.251 8.399 -0.148 RESID 10 (K): N 118.870 118.870 120.484 -1.614 RESID 10 (K): HA 3.660 3.660 3.821 -0.161 RESID 10 (K): C 178.689 178.689 178.341 0.348 RESID 10 (K): CA 59.800 59.800 60.244 -0.444 RESID 10 (K): CB 32.269 32.269 31.524 0.745 RESID 10 (K): H 7.940 7.940 8.549 -0.609 RESID 11 (Q): N 117.959 117.959 117.427 0.532 RESID 11 (Q): HA 3.897 3.897 4.019 -0.122 RESID 11 (Q): C 179.084 179.084 178.308 0.776 RESID 11 (Q): CA 59.185 59.185 58.527 0.658 RESID 11 (Q): CB 29.471 29.471 27.999 1.472 RESID 11 (Q): H 7.549 7.549 8.398 -0.849 RESID 12 (A): N 122.975 122.975 122.085 0.890 RESID 12 (A): HA 3.903 3.903 3.584 0.319 RESID 12 (A): C 179.596 179.596 178.717 0.879 RESID 12 (A): CA 55.423 55.423 54.164 1.259 RESID 12 (A): CB 18.216 18.216 18.216 -0.000 RESID 12 (A): H 8.363 8.363 8.644 -0.281 RESID 13 (K): N 116.930 116.930 119.828 -2.898 RESID 13 (K): HA 3.337 3.337 3.959 -0.622 RESID 13 (K): C 177.621 177.621 178.438 -0.817 RESID 13 (K): CA 60.687 60.687 59.296 1.391 RESID 13 (K): CB 32.883 32.883 31.864 1.019 RESID 13 (K): H 8.097 8.097 7.713 0.384 RESID 14 (E): N 116.977 116.977 119.171 -2.194 RESID 14 (E): HA 3.714 3.714 4.096 -0.382 RESID 14 (E): C 180.065 180.065 178.696 1.369 RESID 14 (E): CA 59.584 59.584 59.060 0.524 RESID 14 (E): CB 29.189 29.189 29.253 -0.065 RESID 14 (E): H 7.582 7.582 8.264 -0.682 RESID 15 (E): N 119.464 119.464 119.719 -0.255 RESID 15 (E): HA 3.909 3.909 3.786 0.123 RESID 15 (E): C 178.367 178.367 178.800 -0.433 RESID 15 (E): CA 58.599 58.599 59.026 -0.428 RESID 15 (E): CB 29.035 29.035 28.589 0.446 RESID 15 (E): H 8.313 8.313 7.435 0.878 RESID 16 (A): N 122.073 122.073 121.124 0.949 RESID 16 (A): HA 3.778 3.778 4.121 -0.343 RESID 16 (A): C 179.245 179.245 179.344 -0.099 RESID 16 (A): CA 55.332 55.332 55.031 0.301 RESID 16 (A): CB 18.756 18.756 18.736 0.020 RESID 16 (A): H 8.427 8.427 7.638 0.789 RESID 17 (I): N 117.151 117.151 119.755 -2.604 RESID 17 (I): HA 3.099 3.099 3.555 -0.456 RESID 17 (I): C 177.196 177.196 177.963 -0.767 RESID 17 (I): CA 65.069 65.069 65.597 -0.528 RESID 17 (I): CB 36.634 36.634 37.775 -1.141 RESID 17 (I): H 8.177 8.177 7.963 0.214 RESID 18 (K): N 119.317 119.317 119.994 -0.677 RESID 18 (K): HA 3.669 3.669 3.885 -0.216 RESID 18 (K): C 178.279 178.279 178.944 -0.665 RESID 18 (K): CA 59.975 59.975 60.138 -0.163 RESID 18 (K): CB 32.015 32.015 32.339 -0.324 RESID 18 (K): H 7.525 7.525 8.403 -0.878 RESID 19 (E): N 119.267 119.267 119.338 -0.071 RESID 19 (E): HA 3.925 3.925 4.018 -0.093 RESID 19 (E): C 178.104 178.104 179.396 -1.292 RESID 19 (E): CA 58.905 58.905 59.286 -0.381 RESID 19 (E): CB 28.531 28.531 29.607 -1.076 RESID 19 (E): H 8.226 8.226 7.604 0.622 RESID 20 (L): N 120.447 120.447 120.071 0.376 RESID 20 (L): HA 3.923 3.923 4.198 -0.275 RESID 20 (L): C 179.991 179.991 179.665 0.326 RESID 20 (L): CA 58.102 58.102 58.237 -0.135 RESID 20 (L): CB 40.825 40.825 42.391 -1.566 RESID 20 (L): H 8.018 8.018 8.704 -0.686 RESID 21 (V): N 124.479 124.479 118.881 5.598 RESID 21 (V): HA 3.818 3.818 3.707 0.111 RESID 21 (V): C 177.431 177.431 177.509 -0.078 RESID 21 (V): CA 66.379 66.379 66.271 0.108 RESID 21 (V): CB 31.987 31.987 31.735 0.252 RESID 21 (V): H 9.048 9.048 8.152 0.896 RESID 22 (D): N 121.941 121.941 118.405 3.536 RESID 22 (D): HA 3.944 3.944 4.520 -0.576 RESID 22 (D): C 179.713 179.713 175.701 4.012 RESID 22 (D): CA 57.116 57.116 55.857 1.259 RESID 22 (D): CB 39.500 39.500 41.596 -2.096 RESID 22 (D): H 8.077 8.077 7.946 0.131 RESID 23 (A): N 116.831 116.831 120.557 -3.726 RESID 23 (A): HA 4.180 4.180 4.536 -0.356 RESID 23 (A): C 177.855 177.855 176.319 1.536 RESID 23 (A): CA 52.301 52.301 51.167 1.134 RESID 23 (A): CB 18.990 18.990 21.759 -2.769 RESID 23 (A): H 6.897 6.897 6.970 -0.073 RESID 24 (G): N 107.830 107.830 108.685 -0.855 RESID 24 (G): C 174.665 174.665 174.078 0.587 RESID 24 (G): CA 45.811 45.811 46.122 -0.311 RESID 24 (G): H 8.002 8.002 8.518 -0.516 RESID 25 (T): N 117.914 117.914 117.642 0.272 RESID 25 (T): HA 3.818 3.818 4.611 -0.793 RESID 25 (T): C 173.187 173.187 173.077 0.110 RESID 25 (T): CA 64.001 64.001 60.824 3.177 RESID 25 (T): CB 69.674 69.674 71.364 -1.690 RESID 25 (T): H 7.784 7.784 8.061 -0.277 RESID 26 (A): N 128.480 128.480 123.447 5.033 RESID 26 (A): HA 3.997 3.997 4.619 -0.622 RESID 26 (A): C 177.884 177.884 177.239 0.645 RESID 26 (A): CA 53.109 53.109 50.155 2.954 RESID 26 (A): CB 18.868 18.868 19.019 -0.151 RESID 26 (A): H 8.749 8.749 8.230 0.519 RESID 27 (E): N 120.909 120.909 125.667 -4.758 RESID 27 (E): HA 2.239 2.239 3.097 -0.858 RESID 27 (E): C 178.631 178.631 176.386 2.245 RESID 27 (E): CA 57.838 57.838 58.964 -1.126 RESID 27 (E): CB 28.918 28.918 28.319 0.599 RESID 27 (E): H 8.150 8.150 8.896 -0.746 RESID 28 (K): N 117.447 117.447 117.531 -0.084 RESID 28 (K): HA 3.789 3.789 3.826 -0.037 RESID 28 (K): C 177.211 177.211 179.013 -1.802 RESID 28 (K): CA 58.090 58.090 58.087 0.003 RESID 28 (K): CB 30.996 30.996 31.031 -0.035 RESID 28 (K): H 7.989 7.989 8.027 -0.038 RESID 29 (Y): N 116.462 116.462 117.883 -1.421 RESID 29 (Y): HA 4.387 4.387 4.141 0.246 RESID 29 (Y): C 177.313 177.313 177.750 -0.437 RESID 29 (Y): CA 59.358 59.358 59.108 0.250 RESID 29 (Y): CB 38.456 38.456 37.016 1.440 RESID 29 (Y): H 7.273 7.273 8.019 -0.746 RESID 30 (F): N 119.334 119.334 117.530 1.804 RESID 30 (F): HA 4.080 4.080 4.324 -0.244 RESID 30 (F): C 178.762 178.762 177.290 1.472 RESID 30 (F): CA 58.572 58.572 58.796 -0.224 RESID 30 (F): CB 42.121 42.121 37.724 4.397 RESID 30 (F): H 7.991 7.991 7.393 0.598 RESID 31 (K): N 118.612 118.612 119.603 -0.991 RESID 31 (K): HA 3.904 3.904 4.352 -0.448 RESID 31 (K): C 177.694 177.694 178.577 -0.883 RESID 31 (K): CA 58.620 58.620 58.663 -0.043 RESID 31 (K): CB 31.552 31.552 32.379 -0.827 RESID 31 (K): H 7.916 7.916 7.428 0.488 RESID 32 (L): N 117.737 117.737 119.879 -2.142 RESID 32 (L): HA 3.765 3.765 4.156 -0.391 RESID 32 (L): C 177.021 177.021 178.581 -1.560 RESID 32 (L): CA 57.341 57.341 57.376 -0.035 RESID 32 (L): CB 41.417 41.417 42.712 -1.294 RESID 32 (L): H 7.316 7.316 7.416 -0.100 RESID 33 (I): N 119.064 119.064 116.195 2.869 RESID 33 (I): HA 3.652 3.652 3.905 -0.253 RESID 33 (I): C 177.489 177.489 178.003 -0.514 RESID 33 (I): CA 61.785 61.785 64.238 -2.453 RESID 33 (I): CB 35.702 35.702 37.304 -1.602 RESID 33 (I): H 7.620 7.620 8.241 -0.621 RESID 34 (A): N 119.319 119.319 121.478 -2.159 RESID 34 (A): HA 3.780 3.780 4.033 -0.253 RESID 34 (A): C 179.128 179.128 178.351 0.777 RESID 34 (A): CA 54.852 54.852 54.593 0.259 RESID 34 (A): CB 18.250 18.250 18.357 -0.107 RESID 34 (A): H 7.594 7.594 7.804 -0.210 RESID 35 (N): N 112.212 112.212 116.095 -3.883 RESID 35 (N): HA 4.493 4.493 4.644 -0.151 RESID 35 (N): C 175.265 175.265 175.164 0.101 RESID 35 (N): CA 52.596 52.596 53.636 -1.040 RESID 35 (N): CB 38.907 38.907 39.044 -0.137 RESID 35 (N): H 7.264 7.264 7.945 -0.681 RESID 36 (A): N 124.435 124.435 123.571 0.864 RESID 36 (A): HA 4.009 4.009 4.242 -0.233 RESID 36 (A): C 177.826 177.826 177.607 0.219 RESID 36 (A): CA 53.137 53.137 52.633 0.504 RESID 36 (A): CB 19.517 19.517 19.318 0.199 RESID 36 (A): H 7.270 7.270 7.429 -0.159 RESID 37 (K): N 116.671 116.671 122.756 -6.085 RESID 37 (K): HA 4.173 4.173 4.131 0.042 RESID 37 (K): C 176.772 176.772 176.560 0.212 RESID 37 (K): CA 56.537 56.537 57.639 -1.102 RESID 37 (K): CB 34.899 34.899 32.583 2.316 RESID 37 (K): H 8.682 8.682 8.666 0.016 RESID 38 (T): N 106.220 106.220 110.642 -4.422 RESID 38 (T): HA 4.541 4.541 4.549 -0.008 RESID 38 (T): C 173.816 173.816 175.507 -1.691 RESID 38 (T): CA 58.209 58.209 60.215 -2.006 RESID 38 (T): CB 72.726 72.726 70.473 2.253 RESID 38 (T): H 7.232 7.232 7.428 -0.196 RESID 39 (V): N 122.896 122.896 121.356 1.540 RESID 39 (V): HA 2.878 2.878 3.976 -1.098 RESID 39 (V): C 176.655 176.655 177.790 -1.135 RESID 39 (V): CA 67.118 67.118 64.980 2.138 RESID 39 (V): CB 31.260 31.260 31.213 0.047 RESID 39 (V): H 8.835 8.835 8.792 0.043 RESID 40 (E): N 117.945 117.945 119.763 -1.818 RESID 40 (E): HA 3.782 3.782 4.165 -0.383 RESID 40 (E): C 179.362 179.362 179.368 -0.006 RESID 40 (E): CA 59.924 59.924 60.061 -0.137 RESID 40 (E): CB 28.256 28.256 28.338 -0.082 RESID 40 (E): H 8.735 8.735 9.120 -0.385 RESID 41 (G): N 108.576 108.576 107.214 1.362 RESID 41 (G): C 176.275 176.275 175.998 0.277 RESID 41 (G): CA 46.305 46.305 46.881 -0.576 RESID 41 (G): H 8.019 8.019 7.764 0.255 RESID 42 (V): N 122.823 122.823 122.609 0.214 RESID 42 (V): HA 3.743 3.743 3.867 -0.124 RESID 42 (V): C 177.211 177.211 177.786 -0.575 RESID 42 (V): CA 67.317 67.317 66.672 0.645 RESID 42 (V): CB 30.233 30.233 31.719 -1.486 RESID 42 (V): H 7.705 7.705 7.697 0.008 RESID 43 (W): N 119.439 119.439 118.769 0.670 RESID 43 (W): HA 4.312 4.312 4.405 -0.093 RESID 43 (W): C 178.879 178.879 178.766 0.113 RESID 43 (W): CA 59.233 59.233 61.823 -2.590 RESID 43 (W): CB 28.803 28.803 28.922 -0.119 RESID 43 (W): H 7.497 7.497 8.991 -1.494 RESID 44 (T): N 115.130 115.130 114.125 1.005 RESID 44 (T): HA 3.877 3.877 3.979 -0.102 RESID 44 (T): C 177.299 177.299 176.608 0.691 RESID 44 (T): CA 66.178 66.178 65.929 0.249 RESID 44 (T): CB 68.938 68.938 68.463 0.476 RESID 44 (T): H 8.278 8.278 7.649 0.629 RESID 45 (L): N 123.159 123.159 122.204 0.955 RESID 45 (L): HA 3.939 3.939 3.948 -0.009 RESID 45 (L): C 178.235 178.235 178.184 0.051 RESID 45 (L): CA 57.647 57.647 58.303 -0.656 RESID 45 (L): CB 42.308 42.308 41.755 0.553 RESID 45 (L): H 7.835 7.835 7.732 0.103 RESID 46 (K): N 119.348 119.348 119.127 0.221 RESID 46 (K): HA 3.520 3.520 3.916 -0.396 RESID 46 (K): C 177.518 177.518 178.492 -0.974 RESID 46 (K): CA 60.558 60.558 59.746 0.812 RESID 46 (K): CB 30.225 30.225 31.917 -1.692 RESID 46 (K): H 8.521 8.521 8.066 0.455 RESID 47 (D): N 117.390 117.390 119.191 -1.801 RESID 47 (D): HA 3.736 3.736 4.458 -0.722 RESID 47 (D): C 178.689 178.689 178.050 0.639 RESID 47 (D): CA 57.139 57.139 57.437 -0.298 RESID 47 (D): CB 39.796 39.796 40.784 -0.988 RESID 47 (D): H 7.450 7.450 7.949 -0.499 RESID 48 (E): N 121.902 121.902 120.221 1.681 RESID 48 (E): HA 3.760 3.760 4.024 -0.264 RESID 48 (E): C 179.201 179.201 178.745 0.456 RESID 48 (E): CA 59.072 59.072 59.582 -0.510 RESID 48 (E): CB 29.661 29.661 29.432 0.229 RESID 48 (E): H 7.732 7.732 7.313 0.419 RESID 49 (I): N 120.605 120.605 119.578 1.027 RESID 49 (I): HA 3.580 3.580 4.377 -0.797 RESID 49 (I): C 178.704 178.704 177.594 1.110 RESID 49 (I): CA 64.001 64.001 63.473 0.528 RESID 49 (I): CB 37.963 37.963 38.069 -0.106 RESID 49 (I): H 8.551 8.551 7.895 0.656 RESID 50 (K): N 119.061 119.061 118.522 0.539 RESID 50 (K): HA 3.709 3.709 4.161 -0.452 RESID 50 (K): C 177.753 177.753 177.945 -0.192 RESID 50 (K): CA 59.664 59.664 59.035 0.629 RESID 50 (K): CB 32.153 32.153 32.859 -0.706 RESID 50 (K): H 7.567 7.567 7.822 -0.255 RESID 51 (T): N 109.727 109.727 113.015 -3.288 RESID 51 (T): HA 4.148 4.148 4.370 -0.222 RESID 51 (T): C 175.440 175.440 175.145 0.295 RESID 51 (T): CA 63.347 63.347 63.123 0.224 RESID 51 (T): CB 69.707 69.707 70.154 -0.447 RESID 51 (T): H 7.426 7.426 7.625 -0.199 RESID 52 (F): N 120.966 120.966 118.715 2.251 RESID 52 (F): HA 4.508 4.508 4.149 0.359 RESID 52 (F): C 176.816 176.816 174.940 1.876 RESID 52 (F): CA 56.960 56.960 59.171 -2.211 RESID 52 (F): CB 37.524 37.524 37.533 -0.010 RESID 52 (F): H 7.446 7.446 8.472 -1.026 RESID 53 (T): N 114.357 114.357 111.784 2.573 RESID 53 (T): HA 4.223 4.223 4.074 0.149 RESID 53 (T): C 180.987 180.987 174.229 6.758 RESID 53 (T): CA 58.214 58.214 63.195 -4.981 RESID 53 (T): CB 70.157 70.157 69.474 0.683 RESID 53 (T): H 7.953 7.953 7.788 0.165 RESID 54 (V): N 122.097 122.097 122.854 -0.757 RESID 54 (V): HA 4.102 4.102 4.375 -0.273 RESID 54 (V): C 179.509 179.509 175.933 3.576 RESID 54 (V): CA 62.553 62.553 63.285 -0.731 RESID 54 (V): CB 32.722 32.722 32.853 -0.131 RESID 54 (V): H 8.045 8.045 8.529 -0.484 RESID 55 (T): N 118.590 118.590 115.060 3.530 RESID 55 (T): HA 4.235 4.235 4.620 -0.385 RESID 55 (T): CA 61.732 61.732 61.963 -0.231 RESID 55 (T): CB 69.869 69.869 70.206 -0.337 RESID 55 (T): H 8.209 8.209 7.733 0.476 N HA C CA CB H RESID 3 (Y): 1.043 -0.465 1.606 1.564 -1.796 0.540 RESID 4 (K): -1.600 -0.617 -0.369 0.742 -1.321 -0.427 RESID 5 (L): -0.085 -0.264 0.564 0.326 1.540 -0.746 RESID 6 (I): -2.369 -0.219 1.203 0.354 0.524 -0.207 RESID 7 (L): -4.408 -0.395 0.388 0.491 -0.416 -0.212 RESID 8 (N): 1.074 -0.489 0.508 0.138 -1.781 -0.095 RESID 9 (L): 2.384 -1.026 -0.742 1.613 0.031 -0.148 RESID 10 (K): -1.614 -0.161 0.348 -0.444 0.745 -0.609 RESID 11 (Q): 0.532 -0.122 0.776 0.658 1.472 -0.849 RESID 12 (A): 0.890 0.319 0.879 1.259 -0.000 -0.281 RESID 13 (K): -2.898 -0.622 -0.817 1.391 1.019 0.384 RESID 14 (E): -2.194 -0.382 1.369 0.524 -0.065 -0.682 RESID 15 (E): -0.255 0.123 -0.433 -0.428 0.446 0.878 RESID 16 (A): 0.949 -0.343 -0.099 0.301 0.020 0.789 RESID 17 (I): -2.604 -0.456 -0.767 -0.528 -1.141 0.214 RESID 18 (K): -0.677 -0.216 -0.665 -0.163 -0.324 -0.878 RESID 19 (E): -0.071 -0.093 -1.292 -0.381 -1.076 0.622 RESID 20 (L): 0.376 -0.275 0.326 -0.135 -1.566 -0.686 RESID 21 (V): 5.598 0.111 -0.078 0.108 0.252 0.896 RESID 22 (D): 3.536 -0.576 4.012 1.259 -2.096 0.131 RESID 23 (A): -3.726 -0.356 1.536 1.134 -2.769 -0.073 RESID 24 (G): -0.855 ----- 0.587 -0.311 ----- -0.516 RESID 25 (T): 0.272 -0.793 0.110 3.177 -1.690 -0.277 RESID 26 (A): 5.033 -0.622 0.645 2.954 -0.151 0.519 RESID 27 (E): -4.758 -0.858 2.245 -1.126 0.599 -0.746 RESID 28 (K): -0.084 -0.037 -1.802 0.003 -0.035 -0.038 RESID 29 (Y): -1.421 0.246 -0.437 0.250 1.440 -0.746 RESID 30 (F): 1.804 -0.244 1.472 -0.224 4.397 0.598 RESID 31 (K): -0.991 -0.448 -0.883 -0.043 -0.827 0.488 RESID 32 (L): -2.142 -0.391 -1.560 -0.035 -1.294 -0.100 RESID 33 (I): 2.869 -0.253 -0.514 -2.453 -1.602 -0.621 RESID 34 (A): -2.159 -0.253 0.777 0.259 -0.107 -0.210 RESID 35 (N): -3.883 -0.151 0.101 -1.040 -0.137 -0.681 RESID 36 (A): 0.864 -0.233 0.219 0.504 0.199 -0.159 RESID 37 (K): -6.085 0.042 0.212 -1.102 2.316 0.016 RESID 38 (T): -4.422 -0.008 -1.691 -2.006 2.253 -0.196 RESID 39 (V): 1.540 -1.098 -1.135 2.138 0.047 0.043 RESID 40 (E): -1.818 -0.383 -0.006 -0.137 -0.082 -0.385 RESID 41 (G): 1.362 ----- 0.277 -0.576 ----- 0.255 RESID 42 (V): 0.214 -0.124 -0.575 0.645 -1.486 0.008 RESID 43 (W): 0.670 -0.093 0.113 -2.590 -0.119 -1.494 RESID 44 (T): 1.005 -0.102 0.691 0.249 0.476 0.629 RESID 45 (L): 0.955 -0.009 0.051 -0.656 0.553 0.103 RESID 46 (K): 0.221 -0.396 -0.974 0.812 -1.692 0.455 RESID 47 (D): -1.801 -0.722 0.639 -0.298 -0.988 -0.499 RESID 48 (E): 1.681 -0.264 0.456 -0.510 0.229 0.419 RESID 49 (I): 1.027 -0.797 1.110 0.528 -0.106 0.656 RESID 50 (K): 0.539 -0.452 -0.192 0.629 -0.706 -0.255 RESID 51 (T): -3.288 -0.222 0.295 0.224 -0.447 -0.199 RESID 52 (F): 2.251 0.359 1.876 -2.211 -0.010 -1.026 RESID 53 (T): 2.573 0.149 6.758 -4.981 0.683 0.165 RESID 54 (V): -0.757 -0.273 3.576 -0.731 -0.131 -0.484 RESID 55 (T): 3.530 -0.385 ----- -0.231 -0.337 0.476 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 54 Average Difference: -0.072 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 52 Average Difference: 0.301 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 53 Average Difference: -0.400 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 54 Average Difference: -0.009 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 52 Average Difference: 0.133 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 54 Average Difference: 0.098 +/- 0.535 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 121.197 7.443 RESID 2 (T): HA 4.125 4.125 4.637 -0.512 RESID 2 (T): C 173.743 173.743 174.141 -0.398 RESID 2 (T): CA 61.651 61.651 62.056 -0.405 RESID 2 (T): CB 69.626 69.626 69.461 0.165 RESID 2 (T): H 7.994 7.994 8.291 -0.297 RESID 3 (Y): N 124.112 124.112 122.539 1.573 RESID 3 (Y): HA 4.182 4.182 4.170 0.012 RESID 3 (Y): C 175.675 175.675 174.824 0.851 RESID 3 (Y): CA 58.300 58.300 58.767 -0.467 RESID 3 (Y): CB 38.518 38.518 39.887 -1.369 RESID 3 (Y): H 8.325 8.325 8.329 -0.004 RESID 4 (K): N 122.769 122.769 121.893 0.876 RESID 4 (K): HA 3.883 3.883 4.600 -0.717 RESID 4 (K): C 175.923 175.923 175.631 0.292 RESID 4 (K): CA 56.423 56.423 55.329 1.094 RESID 4 (K): CB 32.767 32.767 33.309 -0.542 RESID 4 (K): H 8.027 8.027 8.324 -0.297 RESID 5 (L): N 122.314 122.314 124.371 -2.057 RESID 5 (L): HA 4.060 4.060 4.315 -0.255 RESID 5 (L): C 177.167 177.167 177.452 -0.285 RESID 5 (L): CA 55.289 55.289 55.191 0.098 RESID 5 (L): CB 42.015 42.015 40.695 1.320 RESID 5 (L): H 7.919 7.919 8.996 -1.077 RESID 6 (I): N 122.789 122.789 127.372 -4.583 RESID 6 (I): HA 3.865 3.865 4.062 -0.197 RESID 6 (I): C 176.231 176.231 174.369 1.862 RESID 6 (I): CA 61.390 61.390 61.026 0.364 RESID 6 (I): CB 37.859 37.859 36.378 1.481 RESID 6 (I): H 7.998 7.998 8.246 -0.248 RESID 7 (L): N 125.831 125.831 126.418 -0.587 RESID 7 (L): HA 4.180 4.180 4.791 -0.611 RESID 7 (L): C 177.079 177.079 176.570 0.509 RESID 7 (L): CA 55.056 55.056 54.371 0.685 RESID 7 (L): CB 42.718 42.718 44.141 -1.423 RESID 7 (L): H 8.099 8.099 8.227 -0.128 RESID 8 (N): N 118.052 118.052 117.887 0.165 RESID 8 (N): HA 4.474 4.474 4.902 -0.428 RESID 8 (N): C 175.250 175.250 175.776 -0.526 RESID 8 (N): CA 52.483 52.483 52.353 0.130 RESID 8 (N): CB 38.877 38.877 40.407 -1.530 RESID 8 (N): H 8.058 8.058 8.171 -0.113 RESID 9 (L): N 121.908 121.908 122.841 -0.933 RESID 9 (L): HA 3.652 3.652 4.076 -0.424 RESID 9 (L): C 177.065 177.065 178.046 -0.981 RESID 9 (L): CA 58.524 58.524 57.855 0.669 RESID 9 (L): CB 41.950 41.950 41.724 0.226 RESID 9 (L): H 8.251 8.251 8.594 -0.343 RESID 10 (K): N 118.870 118.870 119.026 -0.156 RESID 10 (K): HA 3.660 3.660 3.872 -0.212 RESID 10 (K): C 178.689 178.689 178.552 0.137 RESID 10 (K): CA 59.800 59.800 60.113 -0.313 RESID 10 (K): CB 32.269 32.269 31.557 0.712 RESID 10 (K): H 7.940 7.940 8.601 -0.661 RESID 11 (Q): N 117.959 117.959 117.322 0.637 RESID 11 (Q): HA 3.897 3.897 4.060 -0.163 RESID 11 (Q): C 179.084 179.084 178.231 0.853 RESID 11 (Q): CA 59.185 59.185 58.608 0.577 RESID 11 (Q): CB 29.471 29.471 28.318 1.153 RESID 11 (Q): H 7.549 7.549 8.000 -0.451 RESID 12 (A): N 122.975 122.975 122.440 0.535 RESID 12 (A): HA 3.903 3.903 3.491 0.412 RESID 12 (A): C 179.596 179.596 178.822 0.774 RESID 12 (A): CA 55.423 55.423 53.992 1.431 RESID 12 (A): CB 18.216 18.216 18.319 -0.103 RESID 12 (A): H 8.363 8.363 8.316 0.047 RESID 13 (K): N 116.930 116.930 120.284 -3.354 RESID 13 (K): HA 3.337 3.337 3.981 -0.644 RESID 13 (K): C 177.621 177.621 178.133 -0.512 RESID 13 (K): CA 60.687 60.687 59.422 1.265 RESID 13 (K): CB 32.883 32.883 31.927 0.956 RESID 13 (K): H 8.097 8.097 8.376 -0.279 RESID 14 (E): N 116.977 116.977 119.446 -2.469 RESID 14 (E): HA 3.714 3.714 4.034 -0.320 RESID 14 (E): C 180.065 180.065 178.233 1.832 RESID 14 (E): CA 59.584 59.584 59.359 0.225 RESID 14 (E): CB 29.189 29.189 29.568 -0.379 RESID 14 (E): H 7.582 7.582 8.255 -0.673 RESID 15 (E): N 119.464 119.464 120.054 -0.590 RESID 15 (E): HA 3.909 3.909 3.775 0.134 RESID 15 (E): C 178.367 178.367 178.690 -0.323 RESID 15 (E): CA 58.599 58.599 59.143 -0.544 RESID 15 (E): CB 29.035 29.035 28.480 0.555 RESID 15 (E): H 8.313 8.313 7.366 0.947 RESID 16 (A): N 122.073 122.073 121.317 0.756 RESID 16 (A): HA 3.778 3.778 4.042 -0.264 RESID 16 (A): C 179.245 179.245 179.405 -0.160 RESID 16 (A): CA 55.332 55.332 55.118 0.214 RESID 16 (A): CB 18.756 18.756 18.596 0.160 RESID 16 (A): H 8.427 8.427 7.500 0.927 RESID 17 (I): N 117.151 117.151 119.762 -2.611 RESID 17 (I): HA 3.099 3.099 3.457 -0.358 RESID 17 (I): C 177.196 177.196 177.848 -0.652 RESID 17 (I): CA 65.069 65.069 66.058 -0.989 RESID 17 (I): CB 36.634 36.634 37.716 -1.082 RESID 17 (I): H 8.177 8.177 7.655 0.522 RESID 18 (K): N 119.317 119.317 119.589 -0.272 RESID 18 (K): HA 3.669 3.669 3.839 -0.170 RESID 18 (K): C 178.279 178.279 178.992 -0.713 RESID 18 (K): CA 59.975 59.975 59.912 0.063 RESID 18 (K): CB 32.015 32.015 32.358 -0.343 RESID 18 (K): H 7.525 7.525 8.455 -0.930 RESID 19 (E): N 119.267 119.267 119.104 0.163 RESID 19 (E): HA 3.925 3.925 4.071 -0.146 RESID 19 (E): C 178.104 178.104 179.314 -1.210 RESID 19 (E): CA 58.905 58.905 58.925 -0.020 RESID 19 (E): CB 28.531 28.531 29.519 -0.988 RESID 19 (E): H 8.226 8.226 7.641 0.585 RESID 20 (L): N 120.447 120.447 120.605 -0.158 RESID 20 (L): HA 3.923 3.923 4.201 -0.278 RESID 20 (L): C 179.991 179.991 179.421 0.570 RESID 20 (L): CA 58.102 58.102 58.130 -0.028 RESID 20 (L): CB 40.825 40.825 42.309 -1.484 RESID 20 (L): H 8.018 8.018 8.539 -0.521 RESID 21 (V): N 124.479 124.479 118.634 5.845 RESID 21 (V): HA 3.818 3.818 3.776 0.042 RESID 21 (V): C 177.431 177.431 177.448 -0.017 RESID 21 (V): CA 66.379 66.379 65.721 0.658 RESID 21 (V): CB 31.987 31.987 31.395 0.592 RESID 21 (V): H 9.048 9.048 8.144 0.904 RESID 22 (D): N 121.941 121.941 119.235 2.706 RESID 22 (D): HA 3.944 3.944 4.522 -0.578 RESID 22 (D): C 179.713 179.713 175.661 4.052 RESID 22 (D): CA 57.116 57.116 55.762 1.354 RESID 22 (D): CB 39.500 39.500 41.573 -2.073 RESID 22 (D): H 8.077 8.077 7.701 0.376 RESID 23 (A): N 116.831 116.831 120.198 -3.367 RESID 23 (A): HA 4.180 4.180 4.565 -0.385 RESID 23 (A): C 177.855 177.855 176.296 1.559 RESID 23 (A): CA 52.301 52.301 51.065 1.236 RESID 23 (A): CB 18.990 18.990 21.638 -2.648 RESID 23 (A): H 6.897 6.897 7.120 -0.223 RESID 24 (G): N 107.830 107.830 108.516 -0.686 RESID 24 (G): C 174.665 174.665 174.164 0.501 RESID 24 (G): CA 45.811 45.811 46.137 -0.326 RESID 24 (G): H 8.002 8.002 8.528 -0.526 RESID 25 (T): N 117.914 117.914 117.703 0.211 RESID 25 (T): HA 3.818 3.818 4.660 -0.842 RESID 25 (T): C 173.187 173.187 173.127 0.060 RESID 25 (T): CA 64.001 64.001 61.106 2.895 RESID 25 (T): CB 69.674 69.674 71.341 -1.667 RESID 25 (T): H 7.784 7.784 8.149 -0.365 RESID 26 (A): N 128.480 128.480 124.116 4.364 RESID 26 (A): HA 3.997 3.997 4.732 -0.735 RESID 26 (A): C 177.884 177.884 177.723 0.161 RESID 26 (A): CA 53.109 53.109 51.283 1.826 RESID 26 (A): CB 18.868 18.868 19.654 -0.786 RESID 26 (A): H 8.749 8.749 8.945 -0.196 RESID 27 (E): N 120.909 120.909 124.947 -4.038 RESID 27 (E): HA 2.239 2.239 3.739 -1.500 RESID 27 (E): C 178.631 178.631 177.280 1.351 RESID 27 (E): CA 57.838 57.838 59.364 -1.526 RESID 27 (E): CB 28.918 28.918 28.505 0.413 RESID 27 (E): H 8.150 8.150 9.048 -0.898 RESID 28 (K): N 117.447 117.447 117.263 0.184 RESID 28 (K): HA 3.789 3.789 3.787 0.002 RESID 28 (K): C 177.211 177.211 178.976 -1.765 RESID 28 (K): CA 58.090 58.090 57.977 0.113 RESID 28 (K): CB 30.996 30.996 30.970 0.026 RESID 28 (K): H 7.989 7.989 8.137 -0.148 RESID 29 (Y): N 116.462 116.462 118.794 -2.332 RESID 29 (Y): HA 4.387 4.387 4.130 0.257 RESID 29 (Y): C 177.313 177.313 177.860 -0.547 RESID 29 (Y): CA 59.358 59.358 61.159 -1.801 RESID 29 (Y): CB 38.456 38.456 37.494 0.962 RESID 29 (Y): H 7.273 7.273 8.177 -0.904 RESID 30 (F): N 119.334 119.334 116.726 2.608 RESID 30 (F): HA 4.080 4.080 4.372 -0.292 RESID 30 (F): C 178.762 178.762 176.958 1.804 RESID 30 (F): CA 58.572 58.572 59.110 -0.538 RESID 30 (F): CB 42.121 42.121 37.746 4.375 RESID 30 (F): H 7.991 7.991 7.624 0.367 RESID 31 (K): N 118.612 118.612 118.151 0.461 RESID 31 (K): HA 3.904 3.904 4.184 -0.280 RESID 31 (K): C 177.694 177.694 177.621 0.073 RESID 31 (K): CA 58.620 58.620 58.344 0.276 RESID 31 (K): CB 31.552 31.552 31.856 -0.304 RESID 31 (K): H 7.916 7.916 7.302 0.614 RESID 32 (L): N 117.737 117.737 118.486 -0.749 RESID 32 (L): HA 3.765 3.765 4.229 -0.464 RESID 32 (L): C 177.021 177.021 178.916 -1.895 RESID 32 (L): CA 57.341 57.341 57.365 -0.024 RESID 32 (L): CB 41.417 41.417 43.108 -1.691 RESID 32 (L): H 7.316 7.316 7.359 -0.043 RESID 33 (I): N 119.064 119.064 116.762 2.302 RESID 33 (I): HA 3.652 3.652 3.903 -0.251 RESID 33 (I): C 177.489 177.489 177.678 -0.189 RESID 33 (I): CA 61.785 61.785 64.466 -2.681 RESID 33 (I): CB 35.702 35.702 37.305 -1.603 RESID 33 (I): H 7.620 7.620 8.330 -0.710 RESID 34 (A): N 119.319 119.319 122.136 -2.817 RESID 34 (A): HA 3.780 3.780 4.080 -0.300 RESID 34 (A): C 179.128 179.128 177.990 1.138 RESID 34 (A): CA 54.852 54.852 54.807 0.045 RESID 34 (A): CB 18.250 18.250 18.717 -0.467 RESID 34 (A): H 7.594 7.594 7.967 -0.373 RESID 35 (N): N 112.212 112.212 112.387 -0.175 RESID 35 (N): HA 4.493 4.493 4.740 -0.247 RESID 35 (N): C 175.265 175.265 176.201 -0.936 RESID 35 (N): CA 52.596 52.596 53.007 -0.411 RESID 35 (N): CB 38.907 38.907 38.055 0.852 RESID 35 (N): H 7.264 7.264 7.397 -0.133 RESID 36 (A): N 124.435 124.435 123.144 1.291 RESID 36 (A): HA 4.009 4.009 4.193 -0.184 RESID 36 (A): C 177.826 177.826 178.418 -0.592 RESID 36 (A): CA 53.137 53.137 54.329 -1.192 RESID 36 (A): CB 19.517 19.517 19.077 0.440 RESID 36 (A): H 7.270 7.270 7.960 -0.690 RESID 37 (K): N 116.671 116.671 112.388 4.283 RESID 37 (K): HA 4.173 4.173 4.037 0.136 RESID 37 (K): C 176.772 176.772 174.942 1.830 RESID 37 (K): CA 56.537 56.537 57.249 -0.712 RESID 37 (K): CB 34.899 34.899 29.991 4.908 RESID 37 (K): H 8.682 8.682 8.690 -0.008 RESID 38 (T): N 106.220 106.220 108.097 -1.877 RESID 38 (T): HA 4.541 4.541 4.701 -0.160 RESID 38 (T): C 173.816 173.816 175.265 -1.449 RESID 38 (T): CA 58.209 58.209 60.449 -2.240 RESID 38 (T): CB 72.726 72.726 72.382 0.344 RESID 38 (T): H 7.232 7.232 7.649 -0.417 RESID 39 (V): N 122.896 122.896 121.204 1.692 RESID 39 (V): HA 2.878 2.878 4.048 -1.170 RESID 39 (V): C 176.655 176.655 177.429 -0.774 RESID 39 (V): CA 67.118 67.118 66.024 1.094 RESID 39 (V): CB 31.260 31.260 31.467 -0.207 RESID 39 (V): H 8.835 8.835 8.773 0.062 RESID 40 (E): N 117.945 117.945 120.745 -2.800 RESID 40 (E): HA 3.782 3.782 4.186 -0.404 RESID 40 (E): C 179.362 179.362 179.169 0.193 RESID 40 (E): CA 59.924 59.924 59.688 0.236 RESID 40 (E): CB 28.256 28.256 28.700 -0.444 RESID 40 (E): H 8.735 8.735 9.170 -0.435 RESID 41 (G): N 108.576 108.576 108.138 0.438 RESID 41 (G): C 176.275 176.275 176.442 -0.167 RESID 41 (G): CA 46.305 46.305 47.021 -0.716 RESID 41 (G): H 8.019 8.019 8.380 -0.361 RESID 42 (V): N 122.823 122.823 122.430 0.393 RESID 42 (V): HA 3.743 3.743 3.913 -0.170 RESID 42 (V): C 177.211 177.211 177.987 -0.776 RESID 42 (V): CA 67.317 67.317 65.830 1.487 RESID 42 (V): CB 30.233 30.233 31.494 -1.260 RESID 42 (V): H 7.705 7.705 7.614 0.091 RESID 43 (W): N 119.439 119.439 118.919 0.520 RESID 43 (W): HA 4.312 4.312 4.379 -0.067 RESID 43 (W): C 178.879 178.879 178.504 0.375 RESID 43 (W): CA 59.233 59.233 61.792 -2.559 RESID 43 (W): CB 28.803 28.803 28.874 -0.071 RESID 43 (W): H 7.497 7.497 8.878 -1.381 RESID 44 (T): N 115.130 115.130 114.285 0.845 RESID 44 (T): HA 3.877 3.877 3.998 -0.121 RESID 44 (T): C 177.299 177.299 176.560 0.739 RESID 44 (T): CA 66.178 66.178 65.663 0.515 RESID 44 (T): CB 68.938 68.938 67.962 0.976 RESID 44 (T): H 8.278 8.278 7.794 0.484 RESID 45 (L): N 123.159 123.159 122.145 1.014 RESID 45 (L): HA 3.939 3.939 3.922 0.017 RESID 45 (L): C 178.235 178.235 178.641 -0.406 RESID 45 (L): CA 57.647 57.647 58.598 -0.951 RESID 45 (L): CB 42.308 42.308 41.765 0.543 RESID 45 (L): H 7.835 7.835 7.776 0.059 RESID 46 (K): N 119.348 119.348 119.272 0.076 RESID 46 (K): HA 3.520 3.520 3.846 -0.326 RESID 46 (K): C 177.518 177.518 178.622 -1.104 RESID 46 (K): CA 60.558 60.558 59.514 1.044 RESID 46 (K): CB 30.225 30.225 31.824 -1.599 RESID 46 (K): H 8.521 8.521 7.832 0.689 RESID 47 (D): N 117.390 117.390 118.337 -0.947 RESID 47 (D): HA 3.736 3.736 4.423 -0.687 RESID 47 (D): C 178.689 178.689 178.320 0.369 RESID 47 (D): CA 57.139 57.139 57.722 -0.583 RESID 47 (D): CB 39.796 39.796 40.753 -0.957 RESID 47 (D): H 7.450 7.450 7.776 -0.326 RESID 48 (E): N 121.902 121.902 118.539 3.363 RESID 48 (E): HA 3.760 3.760 4.113 -0.353 RESID 48 (E): C 179.201 179.201 178.957 0.244 RESID 48 (E): CA 59.072 59.072 58.793 0.279 RESID 48 (E): CB 29.661 29.661 29.544 0.117 RESID 48 (E): H 7.732 7.732 7.509 0.223 RESID 49 (I): N 120.605 120.605 118.086 2.519 RESID 49 (I): HA 3.580 3.580 4.222 -0.642 RESID 49 (I): C 178.704 178.704 177.770 0.934 RESID 49 (I): CA 64.001 64.001 62.419 1.582 RESID 49 (I): CB 37.963 37.963 37.459 0.504 RESID 49 (I): H 8.551 8.551 7.889 0.662 RESID 50 (K): N 119.061 119.061 118.885 0.176 RESID 50 (K): HA 3.709 3.709 4.219 -0.510 RESID 50 (K): C 177.753 177.753 177.998 -0.245 RESID 50 (K): CA 59.664 59.664 58.546 1.118 RESID 50 (K): CB 32.153 32.153 33.077 -0.924 RESID 50 (K): H 7.567 7.567 7.606 -0.039 RESID 51 (T): N 109.727 109.727 113.941 -4.214 RESID 51 (T): HA 4.148 4.148 4.407 -0.259 RESID 51 (T): C 175.440 175.440 175.162 0.278 RESID 51 (T): CA 63.347 63.347 63.528 -0.181 RESID 51 (T): CB 69.707 69.707 70.349 -0.642 RESID 51 (T): H 7.426 7.426 7.767 -0.341 RESID 52 (F): N 120.966 120.966 118.940 2.026 RESID 52 (F): HA 4.508 4.508 4.176 0.332 RESID 52 (F): C 176.816 176.816 175.785 1.031 RESID 52 (F): CA 56.960 56.960 58.882 -1.921 RESID 52 (F): CB 37.524 37.524 37.480 0.043 RESID 52 (F): H 7.446 7.446 8.581 -1.135 RESID 53 (T): N 114.357 114.357 112.302 2.055 RESID 53 (T): HA 4.223 4.223 3.917 0.306 RESID 53 (T): C 180.987 180.987 175.177 5.810 RESID 53 (T): CA 58.214 58.214 63.711 -5.497 RESID 53 (T): CB 70.157 70.157 69.387 0.770 RESID 53 (T): H 7.953 7.953 7.647 0.306 RESID 54 (V): N 122.097 122.097 115.872 6.225 RESID 54 (V): HA 4.102 4.102 3.679 0.423 RESID 54 (V): C 179.509 179.509 175.617 3.892 RESID 54 (V): CA 62.553 62.553 64.915 -2.362 RESID 54 (V): CB 32.722 32.722 31.049 1.673 RESID 54 (V): H 8.045 8.045 8.686 -0.641 RESID 55 (T): N 118.590 118.590 117.346 1.244 RESID 55 (T): HA 4.235 4.235 3.895 0.340 RESID 55 (T): CA 61.732 61.732 63.720 -1.988 RESID 55 (T): CB 69.869 69.869 68.060 1.809 RESID 55 (T): H 8.209 8.209 8.204 0.005 N HA C CA CB H RESID 3 (Y): 1.573 0.012 0.851 -0.467 -1.369 -0.004 RESID 4 (K): 0.876 -0.717 0.292 1.094 -0.542 -0.297 RESID 5 (L): -2.057 -0.255 -0.285 0.098 1.320 -1.077 RESID 6 (I): -4.583 -0.197 1.862 0.364 1.481 -0.248 RESID 7 (L): -0.587 -0.611 0.509 0.685 -1.423 -0.128 RESID 8 (N): 0.165 -0.428 -0.526 0.130 -1.530 -0.113 RESID 9 (L): -0.933 -0.424 -0.981 0.669 0.226 -0.343 RESID 10 (K): -0.156 -0.212 0.137 -0.313 0.712 -0.661 RESID 11 (Q): 0.637 -0.163 0.853 0.577 1.153 -0.451 RESID 12 (A): 0.535 0.412 0.774 1.431 -0.103 0.047 RESID 13 (K): -3.354 -0.644 -0.512 1.265 0.956 -0.279 RESID 14 (E): -2.469 -0.320 1.832 0.225 -0.379 -0.673 RESID 15 (E): -0.590 0.134 -0.323 -0.544 0.555 0.947 RESID 16 (A): 0.756 -0.264 -0.160 0.214 0.160 0.927 RESID 17 (I): -2.611 -0.358 -0.652 -0.989 -1.082 0.522 RESID 18 (K): -0.272 -0.170 -0.713 0.063 -0.343 -0.930 RESID 19 (E): 0.163 -0.146 -1.210 -0.020 -0.988 0.585 RESID 20 (L): -0.158 -0.278 0.570 -0.028 -1.484 -0.521 RESID 21 (V): 5.845 0.042 -0.017 0.658 0.592 0.904 RESID 22 (D): 2.706 -0.578 4.052 1.354 -2.073 0.376 RESID 23 (A): -3.367 -0.385 1.559 1.236 -2.648 -0.223 RESID 24 (G): -0.686 ----- 0.501 -0.326 ----- -0.526 RESID 25 (T): 0.211 -0.842 0.060 2.895 -1.667 -0.365 RESID 26 (A): 4.364 -0.735 0.161 1.826 -0.786 -0.196 RESID 27 (E): -4.038 -1.500 1.351 -1.526 0.413 -0.898 RESID 28 (K): 0.184 0.002 -1.765 0.113 0.026 -0.148 RESID 29 (Y): -2.332 0.257 -0.547 -1.801 0.962 -0.904 RESID 30 (F): 2.608 -0.292 1.804 -0.538 4.375 0.367 RESID 31 (K): 0.461 -0.280 0.073 0.276 -0.304 0.614 RESID 32 (L): -0.749 -0.464 -1.895 -0.024 -1.691 -0.043 RESID 33 (I): 2.302 -0.251 -0.189 -2.681 -1.603 -0.710 RESID 34 (A): -2.817 -0.300 1.138 0.045 -0.467 -0.373 RESID 35 (N): -0.175 -0.247 -0.936 -0.411 0.852 -0.133 RESID 36 (A): 1.291 -0.184 -0.592 -1.192 0.440 -0.690 RESID 37 (K): 4.283 0.136 1.830 -0.712 4.908 -0.008 RESID 38 (T): -1.877 -0.160 -1.449 -2.240 0.344 -0.417 RESID 39 (V): 1.692 -1.170 -0.774 1.094 -0.207 0.062 RESID 40 (E): -2.800 -0.404 0.193 0.236 -0.444 -0.435 RESID 41 (G): 0.438 ----- -0.167 -0.716 ----- -0.361 RESID 42 (V): 0.393 -0.170 -0.776 1.487 -1.260 0.091 RESID 43 (W): 0.520 -0.067 0.375 -2.559 -0.071 -1.381 RESID 44 (T): 0.845 -0.121 0.739 0.515 0.976 0.484 RESID 45 (L): 1.014 0.017 -0.406 -0.951 0.543 0.059 RESID 46 (K): 0.076 -0.326 -1.104 1.044 -1.599 0.689 RESID 47 (D): -0.947 -0.687 0.369 -0.583 -0.957 -0.326 RESID 48 (E): 3.363 -0.353 0.244 0.279 0.117 0.223 RESID 49 (I): 2.519 -0.642 0.934 1.582 0.504 0.662 RESID 50 (K): 0.176 -0.510 -0.245 1.118 -0.924 -0.039 RESID 51 (T): -4.214 -0.259 0.278 -0.181 -0.642 -0.341 RESID 52 (F): 2.026 0.332 1.031 -1.921 0.043 -1.135 RESID 53 (T): 2.055 0.306 5.810 -5.497 0.770 0.306 RESID 54 (V): 6.225 0.423 3.892 -2.362 1.673 -0.641 RESID 55 (T): 1.244 0.340 ----- -1.988 1.809 0.005 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 54 Average Difference: -0.319 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 52 Average Difference: 0.273 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 53 Average Difference: -0.329 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 54 Average Difference: 0.156 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 52 Average Difference: 0.010 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 54 Average Difference: 0.156 +/- 0.537 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 115.959 12.681 RESID 2 (T): HA 4.125 4.125 4.850 -0.725 RESID 2 (T): C 173.743 173.743 173.717 0.026 RESID 2 (T): CA 61.651 61.651 61.508 0.143 RESID 2 (T): CB 69.626 69.626 71.475 -1.849 RESID 2 (T): H 7.994 7.994 8.166 -0.172 RESID 3 (Y): N 124.112 124.112 121.077 3.035 RESID 3 (Y): HA 4.182 4.182 4.621 -0.439 RESID 3 (Y): C 175.675 175.675 175.560 0.115 RESID 3 (Y): CA 58.300 58.300 57.731 0.569 RESID 3 (Y): CB 38.518 38.518 39.226 -0.708 RESID 3 (Y): H 8.325 8.325 8.608 -0.283 RESID 4 (K): N 122.769 122.769 119.059 3.710 RESID 4 (K): HA 3.883 3.883 4.152 -0.269 RESID 4 (K): C 175.923 175.923 176.001 -0.078 RESID 4 (K): CA 56.423 56.423 56.544 -0.120 RESID 4 (K): CB 32.767 32.767 32.809 -0.042 RESID 4 (K): H 8.027 8.027 7.739 0.288 RESID 5 (L): N 122.314 122.314 120.828 1.486 RESID 5 (L): HA 4.060 4.060 4.604 -0.544 RESID 5 (L): C 177.167 177.167 176.548 0.619 RESID 5 (L): CA 55.289 55.289 55.543 -0.254 RESID 5 (L): CB 42.015 42.015 42.460 -0.445 RESID 5 (L): H 7.919 7.919 8.229 -0.310 RESID 6 (I): N 122.789 122.789 121.078 1.711 RESID 6 (I): HA 3.865 3.865 4.026 -0.161 RESID 6 (I): C 176.231 176.231 175.145 1.086 RESID 6 (I): CA 61.390 61.390 61.979 -0.589 RESID 6 (I): CB 37.859 37.859 38.545 -0.686 RESID 6 (I): H 7.998 7.998 7.915 0.083 RESID 7 (L): N 125.831 125.831 130.234 -4.403 RESID 7 (L): HA 4.180 4.180 4.492 -0.312 RESID 7 (L): C 177.079 177.079 176.111 0.968 RESID 7 (L): CA 55.056 55.056 54.437 0.619 RESID 7 (L): CB 42.718 42.718 41.272 1.446 RESID 7 (L): H 8.099 8.099 8.481 -0.382 RESID 8 (N): N 118.052 118.052 115.485 2.567 RESID 8 (N): HA 4.474 4.474 4.374 0.100 RESID 8 (N): C 175.250 175.250 176.151 -0.901 RESID 8 (N): CA 52.483 52.483 54.960 -2.477 RESID 8 (N): CB 38.877 38.877 38.815 0.062 RESID 8 (N): H 8.058 8.058 8.002 0.056 RESID 9 (L): N 121.908 121.908 119.325 2.583 RESID 9 (L): HA 3.652 3.652 4.234 -0.582 RESID 9 (L): C 177.065 177.065 178.329 -1.264 RESID 9 (L): CA 58.524 58.524 57.801 0.723 RESID 9 (L): CB 41.950 41.950 41.750 0.200 RESID 9 (L): H 8.251 8.251 8.395 -0.144 RESID 10 (K): N 118.870 118.870 120.347 -1.477 RESID 10 (K): HA 3.660 3.660 3.891 -0.231 RESID 10 (K): C 178.689 178.689 178.614 0.075 RESID 10 (K): CA 59.800 59.800 60.240 -0.440 RESID 10 (K): CB 32.269 32.269 31.699 0.570 RESID 10 (K): H 7.940 7.940 8.395 -0.455 RESID 11 (Q): N 117.959 117.959 117.369 0.590 RESID 11 (Q): HA 3.897 3.897 4.043 -0.146 RESID 11 (Q): C 179.084 179.084 178.317 0.767 RESID 11 (Q): CA 59.185 59.185 58.691 0.494 RESID 11 (Q): CB 29.471 29.471 28.360 1.111 RESID 11 (Q): H 7.549 7.549 7.900 -0.351 RESID 12 (A): N 122.975 122.975 122.290 0.685 RESID 12 (A): HA 3.903 3.903 3.515 0.388 RESID 12 (A): C 179.596 179.596 178.847 0.749 RESID 12 (A): CA 55.423 55.423 53.977 1.446 RESID 12 (A): CB 18.216 18.216 18.369 -0.152 RESID 12 (A): H 8.363 8.363 8.310 0.053 RESID 13 (K): N 116.930 116.930 120.440 -3.510 RESID 13 (K): HA 3.337 3.337 3.983 -0.646 RESID 13 (K): C 177.621 177.621 178.278 -0.657 RESID 13 (K): CA 60.687 60.687 59.284 1.403 RESID 13 (K): CB 32.883 32.883 31.894 0.989 RESID 13 (K): H 8.097 8.097 8.332 -0.235 RESID 14 (E): N 116.977 116.977 119.198 -2.221 RESID 14 (E): HA 3.714 3.714 4.062 -0.348 RESID 14 (E): C 180.065 180.065 178.246 1.819 RESID 14 (E): CA 59.584 59.584 59.371 0.213 RESID 14 (E): CB 29.189 29.189 29.597 -0.408 RESID 14 (E): H 7.582 7.582 8.556 -0.974 RESID 15 (E): N 119.464 119.464 120.104 -0.640 RESID 15 (E): HA 3.909 3.909 3.810 0.099 RESID 15 (E): C 178.367 178.367 178.708 -0.341 RESID 15 (E): CA 58.599 58.599 59.064 -0.465 RESID 15 (E): CB 29.035 29.035 28.520 0.515 RESID 15 (E): H 8.313 8.313 7.364 0.949 RESID 16 (A): N 122.073 122.073 120.860 1.213 RESID 16 (A): HA 3.778 3.778 4.080 -0.302 RESID 16 (A): C 179.245 179.245 179.473 -0.228 RESID 16 (A): CA 55.332 55.332 54.958 0.374 RESID 16 (A): CB 18.756 18.756 18.633 0.123 RESID 16 (A): H 8.427 8.427 7.578 0.849 RESID 17 (I): N 117.151 117.151 119.648 -2.497 RESID 17 (I): HA 3.099 3.099 3.590 -0.491 RESID 17 (I): C 177.196 177.196 178.070 -0.874 RESID 17 (I): CA 65.069 65.069 65.528 -0.459 RESID 17 (I): CB 36.634 36.634 37.730 -1.095 RESID 17 (I): H 8.177 8.177 7.598 0.579 RESID 18 (K): N 119.317 119.317 118.765 0.552 RESID 18 (K): HA 3.669 3.669 3.961 -0.292 RESID 18 (K): C 178.279 178.279 179.509 -1.230 RESID 18 (K): CA 59.975 59.975 59.522 0.453 RESID 18 (K): CB 32.015 32.015 32.007 0.008 RESID 18 (K): H 7.525 7.525 8.458 -0.933 RESID 19 (E): N 119.267 119.267 119.188 0.079 RESID 19 (E): HA 3.925 3.925 4.102 -0.177 RESID 19 (E): C 178.104 178.104 179.126 -1.022 RESID 19 (E): CA 58.905 58.905 58.727 0.177 RESID 19 (E): CB 28.531 28.531 29.438 -0.907 RESID 19 (E): H 8.226 8.226 7.594 0.632 RESID 20 (L): N 120.447 120.447 120.269 0.178 RESID 20 (L): HA 3.923 3.923 4.117 -0.194 RESID 20 (L): C 179.991 179.991 178.773 1.218 RESID 20 (L): CA 58.102 58.102 58.431 -0.328 RESID 20 (L): CB 40.825 40.825 42.112 -1.288 RESID 20 (L): H 8.018 8.018 8.398 -0.380 RESID 21 (V): N 124.479 124.479 113.965 10.514 RESID 21 (V): HA 3.818 3.818 3.821 -0.003 RESID 21 (V): C 177.431 177.431 177.270 0.161 RESID 21 (V): CA 66.379 66.379 65.065 1.314 RESID 21 (V): CB 31.987 31.987 31.668 0.319 RESID 21 (V): H 9.048 9.048 7.701 1.347 RESID 22 (D): N 121.941 121.941 120.110 1.831 RESID 22 (D): HA 3.944 3.944 4.482 -0.538 RESID 22 (D): C 179.713 179.713 175.656 4.057 RESID 22 (D): CA 57.116 57.116 55.995 1.121 RESID 22 (D): CB 39.500 39.500 41.507 -2.007 RESID 22 (D): H 8.077 8.077 7.779 0.298 RESID 23 (A): N 116.831 116.831 119.694 -2.863 RESID 23 (A): HA 4.180 4.180 4.572 -0.392 RESID 23 (A): C 177.855 177.855 177.391 0.464 RESID 23 (A): CA 52.301 52.301 51.018 1.283 RESID 23 (A): CB 18.990 18.990 21.518 -2.528 RESID 23 (A): H 6.897 6.897 7.017 -0.120 RESID 24 (G): N 107.830 107.830 109.643 -1.813 RESID 24 (G): C 174.665 174.665 174.355 0.310 RESID 24 (G): CA 45.811 45.811 45.463 0.348 RESID 24 (G): H 8.002 8.002 8.758 -0.756 RESID 25 (T): N 117.914 117.914 115.226 2.688 RESID 25 (T): HA 3.818 3.818 4.768 -0.950 RESID 25 (T): C 173.187 173.187 173.749 -0.562 RESID 25 (T): CA 64.001 64.001 60.028 3.973 RESID 25 (T): CB 69.674 69.674 71.002 -1.328 RESID 25 (T): H 7.784 7.784 8.275 -0.491 RESID 26 (A): N 128.480 128.480 121.963 6.517 RESID 26 (A): HA 3.997 3.997 4.784 -0.787 RESID 26 (A): C 177.884 177.884 177.446 0.438 RESID 26 (A): CA 53.109 53.109 50.691 2.418 RESID 26 (A): CB 18.868 18.868 20.849 -1.981 RESID 26 (A): H 8.749 8.749 8.770 -0.021 RESID 27 (E): N 120.909 120.909 120.176 0.733 RESID 27 (E): HA 2.239 2.239 3.892 -1.653 RESID 27 (E): C 178.631 178.631 177.117 1.514 RESID 27 (E): CA 57.838 57.838 58.791 -0.953 RESID 27 (E): CB 28.918 28.918 28.977 -0.059 RESID 27 (E): H 8.150 8.150 8.639 -0.489 RESID 28 (K): N 117.447 117.447 118.148 -0.701 RESID 28 (K): HA 3.789 3.789 3.713 0.076 RESID 28 (K): C 177.211 177.211 178.411 -1.200 RESID 28 (K): CA 58.090 58.090 58.203 -0.113 RESID 28 (K): CB 30.996 30.996 30.756 0.240 RESID 28 (K): H 7.989 7.989 8.352 -0.363 RESID 29 (Y): N 116.462 116.462 118.118 -1.656 RESID 29 (Y): HA 4.387 4.387 4.115 0.272 RESID 29 (Y): C 177.313 177.313 178.041 -0.728 RESID 29 (Y): CA 59.358 59.358 60.609 -1.252 RESID 29 (Y): CB 38.456 38.456 37.338 1.118 RESID 29 (Y): H 7.273 7.273 6.962 0.311 RESID 30 (F): N 119.334 119.334 117.114 2.220 RESID 30 (F): HA 4.080 4.080 4.296 -0.216 RESID 30 (F): C 178.762 178.762 177.349 1.413 RESID 30 (F): CA 58.572 58.572 59.038 -0.466 RESID 30 (F): CB 42.121 42.121 37.584 4.537 RESID 30 (F): H 7.991 7.991 7.721 0.270 RESID 31 (K): N 118.612 118.612 120.734 -2.122 RESID 31 (K): HA 3.904 3.904 4.331 -0.427 RESID 31 (K): C 177.694 177.694 178.996 -1.302 RESID 31 (K): CA 58.620 58.620 58.958 -0.338 RESID 31 (K): CB 31.552 31.552 32.530 -0.978 RESID 31 (K): H 7.916 7.916 7.050 0.866 RESID 32 (L): N 117.737 117.737 119.938 -2.201 RESID 32 (L): HA 3.765 3.765 4.064 -0.299 RESID 32 (L): C 177.021 177.021 178.399 -1.378 RESID 32 (L): CA 57.341 57.341 57.730 -0.389 RESID 32 (L): CB 41.417 41.417 42.547 -1.130 RESID 32 (L): H 7.316 7.316 8.031 -0.715 RESID 33 (I): N 119.064 119.064 113.811 5.253 RESID 33 (I): HA 3.652 3.652 4.030 -0.378 RESID 33 (I): C 177.489 177.489 177.911 -0.422 RESID 33 (I): CA 61.785 61.785 63.548 -1.763 RESID 33 (I): CB 35.702 35.702 37.648 -1.946 RESID 33 (I): H 7.620 7.620 8.189 -0.569 RESID 34 (A): N 119.319 119.319 122.010 -2.691 RESID 34 (A): HA 3.780 3.780 3.993 -0.213 RESID 34 (A): C 179.128 179.128 178.394 0.734 RESID 34 (A): CA 54.852 54.852 54.930 -0.078 RESID 34 (A): CB 18.250 18.250 18.163 0.087 RESID 34 (A): H 7.594 7.594 7.858 -0.264 RESID 35 (N): N 112.212 112.212 116.276 -4.064 RESID 35 (N): HA 4.493 4.493 4.627 -0.134 RESID 35 (N): C 175.265 175.265 175.070 0.195 RESID 35 (N): CA 52.596 52.596 53.925 -1.329 RESID 35 (N): CB 38.907 38.907 39.529 -0.622 RESID 35 (N): H 7.264 7.264 7.810 -0.546 RESID 36 (A): N 124.435 124.435 124.606 -0.171 RESID 36 (A): HA 4.009 4.009 4.284 -0.275 RESID 36 (A): C 177.826 177.826 177.303 0.523 RESID 36 (A): CA 53.137 53.137 52.046 1.091 RESID 36 (A): CB 19.517 19.517 18.834 0.683 RESID 36 (A): H 7.270 7.270 7.790 -0.520 RESID 37 (K): N 116.671 116.671 122.617 -5.946 RESID 37 (K): HA 4.173 4.173 4.067 0.106 RESID 37 (K): C 176.772 176.772 176.051 0.721 RESID 37 (K): CA 56.537 56.537 57.563 -1.026 RESID 37 (K): CB 34.899 34.899 32.006 2.893 RESID 37 (K): H 8.682 8.682 8.496 0.186 RESID 38 (T): N 106.220 106.220 110.905 -4.685 RESID 38 (T): HA 4.541 4.541 4.484 0.057 RESID 38 (T): C 173.816 173.816 175.215 -1.399 RESID 38 (T): CA 58.209 58.209 60.364 -2.155 RESID 38 (T): CB 72.726 72.726 70.381 2.345 RESID 38 (T): H 7.232 7.232 7.469 -0.237 RESID 39 (V): N 122.896 122.896 122.630 0.266 RESID 39 (V): HA 2.878 2.878 3.996 -1.118 RESID 39 (V): C 176.655 176.655 177.593 -0.938 RESID 39 (V): CA 67.118 67.118 65.147 1.972 RESID 39 (V): CB 31.260 31.260 31.427 -0.167 RESID 39 (V): H 8.835 8.835 8.675 0.160 RESID 40 (E): N 117.945 117.945 120.889 -2.944 RESID 40 (E): HA 3.782 3.782 4.155 -0.373 RESID 40 (E): C 179.362 179.362 179.063 0.299 RESID 40 (E): CA 59.924 59.924 59.748 0.176 RESID 40 (E): CB 28.256 28.256 28.789 -0.533 RESID 40 (E): H 8.735 8.735 9.024 -0.289 RESID 41 (G): N 108.576 108.576 106.664 1.912 RESID 41 (G): C 176.275 176.275 175.814 0.461 RESID 41 (G): CA 46.305 46.305 46.587 -0.282 RESID 41 (G): H 8.019 8.019 7.761 0.258 RESID 42 (V): N 122.823 122.823 122.330 0.493 RESID 42 (V): HA 3.743 3.743 3.953 -0.210 RESID 42 (V): C 177.211 177.211 177.768 -0.557 RESID 42 (V): CA 67.317 67.317 66.240 1.077 RESID 42 (V): CB 30.233 30.233 31.746 -1.513 RESID 42 (V): H 7.705 7.705 7.650 0.055 RESID 43 (W): N 119.439 119.439 118.933 0.506 RESID 43 (W): HA 4.312 4.312 4.423 -0.111 RESID 43 (W): C 178.879 178.879 178.847 0.032 RESID 43 (W): CA 59.233 59.233 61.375 -2.142 RESID 43 (W): CB 28.803 28.803 29.114 -0.312 RESID 43 (W): H 7.497 7.497 9.127 -1.630 RESID 44 (T): N 115.130 115.130 115.084 0.046 RESID 44 (T): HA 3.877 3.877 4.166 -0.289 RESID 44 (T): C 177.299 177.299 176.812 0.487 RESID 44 (T): CA 66.178 66.178 65.548 0.630 RESID 44 (T): CB 68.938 68.938 68.695 0.243 RESID 44 (T): H 8.278 8.278 7.657 0.621 RESID 45 (L): N 123.159 123.159 121.783 1.376 RESID 45 (L): HA 3.939 3.939 4.072 -0.133 RESID 45 (L): C 178.235 178.235 178.914 -0.679 RESID 45 (L): CA 57.647 57.647 57.631 0.016 RESID 45 (L): CB 42.308 42.308 40.843 1.466 RESID 45 (L): H 7.835 7.835 7.780 0.055 RESID 46 (K): N 119.348 119.348 119.361 -0.013 RESID 46 (K): HA 3.520 3.520 3.925 -0.405 RESID 46 (K): C 177.518 177.518 178.456 -0.938 RESID 46 (K): CA 60.558 60.558 59.943 0.615 RESID 46 (K): CB 30.225 30.225 31.971 -1.746 RESID 46 (K): H 8.521 8.521 7.877 0.644 RESID 47 (D): N 117.390 117.390 119.089 -1.699 RESID 47 (D): HA 3.736 3.736 4.391 -0.655 RESID 47 (D): C 178.689 178.689 178.294 0.395 RESID 47 (D): CA 57.139 57.139 57.648 -0.509 RESID 47 (D): CB 39.796 39.796 40.648 -0.852 RESID 47 (D): H 7.450 7.450 7.830 -0.380 RESID 48 (E): N 121.902 121.902 119.475 2.427 RESID 48 (E): HA 3.760 3.760 4.069 -0.309 RESID 48 (E): C 179.201 179.201 178.925 0.276 RESID 48 (E): CA 59.072 59.072 59.360 -0.288 RESID 48 (E): CB 29.661 29.661 29.544 0.117 RESID 48 (E): H 7.732 7.732 7.424 0.308 RESID 49 (I): N 120.605 120.605 117.491 3.114 RESID 49 (I): HA 3.580 3.580 4.116 -0.536 RESID 49 (I): C 178.704 178.704 177.643 1.061 RESID 49 (I): CA 64.001 64.001 63.250 0.751 RESID 49 (I): CB 37.963 37.963 36.914 1.049 RESID 49 (I): H 8.551 8.551 7.541 1.010 RESID 50 (K): N 119.061 119.061 118.004 1.057 RESID 50 (K): HA 3.709 3.709 4.170 -0.461 RESID 50 (K): C 177.753 177.753 178.237 -0.484 RESID 50 (K): CA 59.664 59.664 58.575 1.089 RESID 50 (K): CB 32.153 32.153 33.476 -1.323 RESID 50 (K): H 7.567 7.567 7.541 0.026 RESID 51 (T): N 109.727 109.727 115.584 -5.857 RESID 51 (T): HA 4.148 4.148 4.154 -0.006 RESID 51 (T): C 175.440 175.440 175.843 -0.403 RESID 51 (T): CA 63.347 63.347 65.619 -2.272 RESID 51 (T): CB 69.707 69.707 69.567 0.140 RESID 51 (T): H 7.426 7.426 7.829 -0.403 RESID 52 (F): N 120.966 120.966 120.212 0.754 RESID 52 (F): HA 4.508 4.508 4.656 -0.148 RESID 52 (F): C 176.816 176.816 175.345 1.471 RESID 52 (F): CA 56.960 56.960 58.216 -1.256 RESID 52 (F): CB 37.524 37.524 39.328 -1.804 RESID 52 (F): H 7.446 7.446 8.352 -0.906 RESID 53 (T): N 114.357 114.357 115.527 -1.170 RESID 53 (T): HA 4.223 4.223 3.773 0.450 RESID 53 (T): C 180.987 180.987 174.628 6.359 RESID 53 (T): CA 58.214 58.214 65.018 -6.804 RESID 53 (T): CB 70.157 70.157 69.291 0.866 RESID 53 (T): H 7.953 7.953 7.568 0.385 RESID 54 (V): N 122.097 122.097 119.301 2.796 RESID 54 (V): HA 4.102 4.102 3.922 0.180 RESID 54 (V): C 179.509 179.509 174.961 4.548 RESID 54 (V): CA 62.553 62.553 63.341 -0.788 RESID 54 (V): CB 32.722 32.722 32.066 0.656 RESID 54 (V): H 8.045 8.045 7.500 0.545 RESID 55 (T): N 118.590 118.590 118.144 0.446 RESID 55 (T): HA 4.235 4.235 4.593 -0.358 RESID 55 (T): CA 61.732 61.732 60.983 0.749 RESID 55 (T): CB 69.869 69.869 70.471 -0.602 RESID 55 (T): H 8.209 8.209 7.998 0.211 N HA C CA CB H RESID 3 (Y): 3.035 -0.439 0.115 0.569 -0.708 -0.283 RESID 4 (K): 3.710 -0.269 -0.078 -0.120 -0.042 0.288 RESID 5 (L): 1.486 -0.544 0.619 -0.254 -0.445 -0.310 RESID 6 (I): 1.711 -0.161 1.086 -0.589 -0.686 0.083 RESID 7 (L): -4.403 -0.312 0.968 0.619 1.446 -0.382 RESID 8 (N): 2.567 0.100 -0.901 -2.477 0.062 0.056 RESID 9 (L): 2.583 -0.582 -1.264 0.723 0.200 -0.144 RESID 10 (K): -1.477 -0.231 0.075 -0.440 0.570 -0.455 RESID 11 (Q): 0.590 -0.146 0.767 0.494 1.111 -0.351 RESID 12 (A): 0.685 0.388 0.749 1.446 -0.152 0.053 RESID 13 (K): -3.510 -0.646 -0.657 1.403 0.989 -0.235 RESID 14 (E): -2.221 -0.348 1.819 0.213 -0.408 -0.974 RESID 15 (E): -0.640 0.099 -0.341 -0.465 0.515 0.949 RESID 16 (A): 1.213 -0.302 -0.228 0.374 0.123 0.849 RESID 17 (I): -2.497 -0.491 -0.874 -0.459 -1.095 0.579 RESID 18 (K): 0.552 -0.292 -1.230 0.453 0.008 -0.933 RESID 19 (E): 0.079 -0.177 -1.022 0.177 -0.907 0.632 RESID 20 (L): 0.178 -0.194 1.218 -0.328 -1.288 -0.380 RESID 21 (V): 10.514 -0.003 0.161 1.314 0.319 1.347 RESID 22 (D): 1.831 -0.538 4.057 1.121 -2.007 0.298 RESID 23 (A): -2.863 -0.392 0.464 1.283 -2.528 -0.120 RESID 24 (G): -1.813 ----- 0.310 0.348 ----- -0.756 RESID 25 (T): 2.688 -0.950 -0.562 3.973 -1.328 -0.491 RESID 26 (A): 6.517 -0.787 0.438 2.418 -1.981 -0.021 RESID 27 (E): 0.733 -1.653 1.514 -0.953 -0.059 -0.489 RESID 28 (K): -0.701 0.076 -1.200 -0.113 0.240 -0.363 RESID 29 (Y): -1.656 0.272 -0.728 -1.252 1.118 0.311 RESID 30 (F): 2.220 -0.216 1.413 -0.466 4.537 0.270 RESID 31 (K): -2.122 -0.427 -1.302 -0.338 -0.978 0.866 RESID 32 (L): -2.201 -0.299 -1.378 -0.389 -1.130 -0.715 RESID 33 (I): 5.253 -0.378 -0.422 -1.763 -1.946 -0.569 RESID 34 (A): -2.691 -0.213 0.734 -0.078 0.087 -0.264 RESID 35 (N): -4.064 -0.134 0.195 -1.329 -0.622 -0.546 RESID 36 (A): -0.171 -0.275 0.523 1.091 0.683 -0.520 RESID 37 (K): -5.946 0.106 0.721 -1.026 2.893 0.186 RESID 38 (T): -4.685 0.057 -1.399 -2.155 2.345 -0.237 RESID 39 (V): 0.266 -1.118 -0.938 1.972 -0.167 0.160 RESID 40 (E): -2.944 -0.373 0.299 0.176 -0.533 -0.289 RESID 41 (G): 1.912 ----- 0.461 -0.282 ----- 0.258 RESID 42 (V): 0.493 -0.210 -0.557 1.077 -1.513 0.055 RESID 43 (W): 0.506 -0.111 0.032 -2.142 -0.312 -1.630 RESID 44 (T): 0.046 -0.289 0.487 0.630 0.243 0.621 RESID 45 (L): 1.376 -0.133 -0.679 0.016 1.466 0.055 RESID 46 (K): -0.013 -0.405 -0.938 0.615 -1.746 0.644 RESID 47 (D): -1.699 -0.655 0.395 -0.509 -0.852 -0.380 RESID 48 (E): 2.427 -0.309 0.276 -0.288 0.117 0.308 RESID 49 (I): 3.114 -0.536 1.061 0.751 1.049 1.010 RESID 50 (K): 1.057 -0.461 -0.484 1.089 -1.323 0.026 RESID 51 (T): -5.857 -0.006 -0.403 -2.272 0.140 -0.403 RESID 52 (F): 0.754 -0.148 1.471 -1.256 -1.804 -0.906 RESID 53 (T): -1.170 0.450 6.359 -6.804 0.866 0.385 RESID 54 (V): 2.796 0.180 4.548 -0.788 0.656 0.545 RESID 55 (T): 0.446 -0.358 ----- 0.749 -0.602 0.211 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 54 Average Difference: -0.383 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 52 Average Difference: 0.298 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.464 ppm Count: 53 Average Difference: -0.298 +/- 1.447 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 54 Average Difference: 0.076 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 52 Average Difference: 0.139 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 54 Average Difference: 0.042 +/- 0.567 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 114.620 14.020 RESID 2 (T): HA 4.125 4.125 3.866 0.259 RESID 2 (T): C 173.743 173.743 173.271 0.472 RESID 2 (T): CA 61.651 61.651 62.312 -0.661 RESID 2 (T): CB 69.626 69.626 69.329 0.297 RESID 2 (T): H 7.994 7.994 7.974 0.020 RESID 3 (Y): N 124.112 124.112 121.562 2.550 RESID 3 (Y): HA 4.182 4.182 4.432 -0.250 RESID 3 (Y): C 175.675 175.675 176.177 -0.502 RESID 3 (Y): CA 58.300 58.300 58.450 -0.150 RESID 3 (Y): CB 38.518 38.518 38.429 0.089 RESID 3 (Y): H 8.325 8.325 8.121 0.204 RESID 4 (K): N 122.769 122.769 126.862 -4.093 RESID 4 (K): HA 3.883 3.883 4.468 -0.585 RESID 4 (K): C 175.923 175.923 175.936 -0.013 RESID 4 (K): CA 56.423 56.423 55.811 0.612 RESID 4 (K): CB 32.767 32.767 33.804 -1.037 RESID 4 (K): H 8.027 8.027 8.330 -0.303 RESID 5 (L): N 122.314 122.314 118.591 3.723 RESID 5 (L): HA 4.060 4.060 4.670 -0.610 RESID 5 (L): C 177.167 177.167 176.530 0.637 RESID 5 (L): CA 55.289 55.289 55.225 0.064 RESID 5 (L): CB 42.015 42.015 42.437 -0.422 RESID 5 (L): H 7.919 7.919 8.550 -0.631 RESID 6 (I): N 122.789 122.789 121.625 1.164 RESID 6 (I): HA 3.865 3.865 4.029 -0.164 RESID 6 (I): C 176.231 176.231 175.056 1.175 RESID 6 (I): CA 61.390 61.390 62.221 -0.832 RESID 6 (I): CB 37.859 37.859 38.296 -0.437 RESID 6 (I): H 7.998 7.998 8.063 -0.065 RESID 7 (L): N 125.831 125.831 129.483 -3.652 RESID 7 (L): HA 4.180 4.180 4.949 -0.769 RESID 7 (L): C 177.079 177.079 176.308 0.771 RESID 7 (L): CA 55.056 55.056 54.040 1.016 RESID 7 (L): CB 42.718 42.718 43.611 -0.893 RESID 7 (L): H 8.099 8.099 8.541 -0.442 RESID 8 (N): N 118.052 118.052 116.306 1.746 RESID 8 (N): HA 4.474 4.474 5.038 -0.564 RESID 8 (N): C 175.250 175.250 174.646 0.604 RESID 8 (N): CA 52.483 52.483 52.554 -0.071 RESID 8 (N): CB 38.877 38.877 40.510 -1.633 RESID 8 (N): H 8.058 8.058 8.109 -0.051 RESID 9 (L): N 121.908 121.908 117.645 4.263 RESID 9 (L): HA 3.652 3.652 4.665 -1.013 RESID 9 (L): C 177.065 177.065 178.101 -1.036 RESID 9 (L): CA 58.524 58.524 56.851 1.673 RESID 9 (L): CB 41.950 41.950 42.115 -0.165 RESID 9 (L): H 8.251 8.251 8.567 -0.316 RESID 10 (K): N 118.870 118.870 120.397 -1.527 RESID 10 (K): HA 3.660 3.660 3.829 -0.169 RESID 10 (K): C 178.689 178.689 178.482 0.207 RESID 10 (K): CA 59.800 59.800 60.031 -0.231 RESID 10 (K): CB 32.269 32.269 31.567 0.702 RESID 10 (K): H 7.940 7.940 8.444 -0.504 RESID 11 (Q): N 117.959 117.959 117.084 0.875 RESID 11 (Q): HA 3.897 3.897 4.041 -0.144 RESID 11 (Q): C 179.084 179.084 178.318 0.766 RESID 11 (Q): CA 59.185 59.185 58.890 0.295 RESID 11 (Q): CB 29.471 29.471 28.437 1.034 RESID 11 (Q): H 7.549 7.549 8.346 -0.797 RESID 12 (A): N 122.975 122.975 121.659 1.316 RESID 12 (A): HA 3.903 3.903 3.498 0.405 RESID 12 (A): C 179.596 179.596 178.797 0.799 RESID 12 (A): CA 55.423 55.423 54.453 0.971 RESID 12 (A): CB 18.216 18.216 18.072 0.144 RESID 12 (A): H 8.363 8.363 8.491 -0.128 RESID 13 (K): N 116.930 116.930 119.665 -2.735 RESID 13 (K): HA 3.337 3.337 3.981 -0.644 RESID 13 (K): C 177.621 177.621 178.409 -0.788 RESID 13 (K): CA 60.687 60.687 59.366 1.321 RESID 13 (K): CB 32.883 32.883 31.899 0.984 RESID 13 (K): H 8.097 8.097 7.940 0.157 RESID 14 (E): N 116.977 116.977 119.404 -2.427 RESID 14 (E): HA 3.714 3.714 4.093 -0.379 RESID 14 (E): C 180.065 180.065 178.537 1.528 RESID 14 (E): CA 59.584 59.584 59.006 0.578 RESID 14 (E): CB 29.189 29.189 29.271 -0.082 RESID 14 (E): H 7.582 7.582 7.939 -0.357 RESID 15 (E): N 119.464 119.464 119.972 -0.508 RESID 15 (E): HA 3.909 3.909 3.763 0.146 RESID 15 (E): C 178.367 178.367 178.717 -0.350 RESID 15 (E): CA 58.599 58.599 59.169 -0.570 RESID 15 (E): CB 29.035 29.035 28.571 0.464 RESID 15 (E): H 8.313 8.313 7.403 0.910 RESID 16 (A): N 122.073 122.073 121.585 0.488 RESID 16 (A): HA 3.778 3.778 4.068 -0.290 RESID 16 (A): C 179.245 179.245 179.480 -0.235 RESID 16 (A): CA 55.332 55.332 55.173 0.159 RESID 16 (A): CB 18.756 18.756 18.643 0.113 RESID 16 (A): H 8.427 8.427 7.603 0.824 RESID 17 (I): N 117.151 117.151 119.654 -2.503 RESID 17 (I): HA 3.099 3.099 3.549 -0.450 RESID 17 (I): C 177.196 177.196 177.985 -0.789 RESID 17 (I): CA 65.069 65.069 65.517 -0.448 RESID 17 (I): CB 36.634 36.634 37.705 -1.071 RESID 17 (I): H 8.177 8.177 7.677 0.500 RESID 18 (K): N 119.317 119.317 119.905 -0.588 RESID 18 (K): HA 3.669 3.669 3.878 -0.209 RESID 18 (K): C 178.279 178.279 179.019 -0.740 RESID 18 (K): CA 59.975 59.975 60.127 -0.152 RESID 18 (K): CB 32.015 32.015 32.334 -0.319 RESID 18 (K): H 7.525 7.525 8.452 -0.927 RESID 19 (E): N 119.267 119.267 118.795 0.472 RESID 19 (E): HA 3.925 3.925 4.102 -0.177 RESID 19 (E): C 178.104 178.104 179.264 -1.160 RESID 19 (E): CA 58.905 58.905 59.184 -0.279 RESID 19 (E): CB 28.531 28.531 29.673 -1.142 RESID 19 (E): H 8.226 8.226 7.631 0.595 RESID 20 (L): N 120.447 120.447 120.532 -0.085 RESID 20 (L): HA 3.923 3.923 4.244 -0.321 RESID 20 (L): C 179.991 179.991 179.643 0.348 RESID 20 (L): CA 58.102 58.102 58.221 -0.119 RESID 20 (L): CB 40.825 40.825 42.407 -1.583 RESID 20 (L): H 8.018 8.018 8.640 -0.622 RESID 21 (V): N 124.479 124.479 118.788 5.691 RESID 21 (V): HA 3.818 3.818 3.718 0.100 RESID 21 (V): C 177.431 177.431 177.484 -0.053 RESID 21 (V): CA 66.379 66.379 65.678 0.701 RESID 21 (V): CB 31.987 31.987 31.533 0.454 RESID 21 (V): H 9.048 9.048 8.235 0.813 RESID 22 (D): N 121.941 121.941 118.729 3.212 RESID 22 (D): HA 3.944 3.944 4.588 -0.644 RESID 22 (D): C 179.713 179.713 175.867 3.846 RESID 22 (D): CA 57.116 57.116 55.499 1.617 RESID 22 (D): CB 39.500 39.500 41.598 -2.098 RESID 22 (D): H 8.077 8.077 7.769 0.308 RESID 23 (A): N 116.831 116.831 120.633 -3.802 RESID 23 (A): HA 4.180 4.180 4.609 -0.429 RESID 23 (A): C 177.855 177.855 176.259 1.596 RESID 23 (A): CA 52.301 52.301 51.111 1.190 RESID 23 (A): CB 18.990 18.990 21.738 -2.748 RESID 23 (A): H 6.897 6.897 7.184 -0.287 RESID 24 (G): N 107.830 107.830 108.421 -0.591 RESID 24 (G): C 174.665 174.665 174.216 0.449 RESID 24 (G): CA 45.811 45.811 45.991 -0.180 RESID 24 (G): H 8.002 8.002 8.571 -0.569 RESID 25 (T): N 117.914 117.914 117.417 0.497 RESID 25 (T): HA 3.818 3.818 4.350 -0.532 RESID 25 (T): C 173.187 173.187 172.682 0.505 RESID 25 (T): CA 64.001 64.001 60.803 3.198 RESID 25 (T): CB 69.674 69.674 70.666 -0.992 RESID 25 (T): H 7.784 7.784 8.176 -0.392 RESID 26 (A): N 128.480 128.480 124.352 4.128 RESID 26 (A): HA 3.997 3.997 4.625 -0.628 RESID 26 (A): C 177.884 177.884 177.617 0.267 RESID 26 (A): CA 53.109 53.109 51.145 1.964 RESID 26 (A): CB 18.868 18.868 19.447 -0.579 RESID 26 (A): H 8.749 8.749 8.780 -0.031 RESID 27 (E): N 120.909 120.909 125.889 -4.980 RESID 27 (E): HA 2.239 2.239 3.344 -1.105 RESID 27 (E): C 178.631 178.631 176.469 2.162 RESID 27 (E): CA 57.838 57.838 59.108 -1.270 RESID 27 (E): CB 28.918 28.918 28.307 0.611 RESID 27 (E): H 8.150 8.150 8.989 -0.839 RESID 28 (K): N 117.447 117.447 117.582 -0.135 RESID 28 (K): HA 3.789 3.789 3.757 0.032 RESID 28 (K): C 177.211 177.211 178.962 -1.751 RESID 28 (K): CA 58.090 58.090 57.918 0.172 RESID 28 (K): CB 30.996 30.996 30.869 0.127 RESID 28 (K): H 7.989 7.989 8.012 -0.023 RESID 29 (Y): N 116.462 116.462 118.775 -2.313 RESID 29 (Y): HA 4.387 4.387 4.141 0.246 RESID 29 (Y): C 177.313 177.313 177.821 -0.508 RESID 29 (Y): CA 59.358 59.358 60.746 -1.388 RESID 29 (Y): CB 38.456 38.456 37.209 1.247 RESID 29 (Y): H 7.273 7.273 8.058 -0.785 RESID 30 (F): N 119.334 119.334 117.441 1.893 RESID 30 (F): HA 4.080 4.080 4.299 -0.219 RESID 30 (F): C 178.762 178.762 177.347 1.415 RESID 30 (F): CA 58.572 58.572 59.007 -0.435 RESID 30 (F): CB 42.121 42.121 37.649 4.472 RESID 30 (F): H 7.991 7.991 7.470 0.521 RESID 31 (K): N 118.612 118.612 119.458 -0.846 RESID 31 (K): HA 3.904 3.904 4.335 -0.431 RESID 31 (K): C 177.694 177.694 178.239 -0.545 RESID 31 (K): CA 58.620 58.620 58.713 -0.093 RESID 31 (K): CB 31.552 31.552 32.303 -0.751 RESID 31 (K): H 7.916 7.916 7.301 0.615 RESID 32 (L): N 117.737 117.737 119.516 -1.779 RESID 32 (L): HA 3.765 3.765 4.152 -0.387 RESID 32 (L): C 177.021 177.021 178.728 -1.707 RESID 32 (L): CA 57.341 57.341 57.220 0.121 RESID 32 (L): CB 41.417 41.417 42.752 -1.335 RESID 32 (L): H 7.316 7.316 7.291 0.025 RESID 33 (I): N 119.064 119.064 115.803 3.261 RESID 33 (I): HA 3.652 3.652 3.785 -0.133 RESID 33 (I): C 177.489 177.489 178.060 -0.571 RESID 33 (I): CA 61.785 61.785 64.473 -2.688 RESID 33 (I): CB 35.702 35.702 37.154 -1.452 RESID 33 (I): H 7.620 7.620 8.611 -0.991 RESID 34 (A): N 119.319 119.319 121.810 -2.491 RESID 34 (A): HA 3.780 3.780 3.997 -0.217 RESID 34 (A): C 179.128 179.128 178.162 0.966 RESID 34 (A): CA 54.852 54.852 54.913 -0.062 RESID 34 (A): CB 18.250 18.250 18.311 -0.061 RESID 34 (A): H 7.594 7.594 7.756 -0.162 RESID 35 (N): N 112.212 112.212 113.944 -1.732 RESID 35 (N): HA 4.493 4.493 4.674 -0.181 RESID 35 (N): C 175.265 175.265 176.137 -0.872 RESID 35 (N): CA 52.596 52.596 53.756 -1.160 RESID 35 (N): CB 38.907 38.907 38.510 0.398 RESID 35 (N): H 7.264 7.264 7.536 -0.272 RESID 36 (A): N 124.435 124.435 121.512 2.923 RESID 36 (A): HA 4.009 4.009 4.189 -0.180 RESID 36 (A): C 177.826 177.826 177.786 0.040 RESID 36 (A): CA 53.137 53.137 53.651 -0.514 RESID 36 (A): CB 19.517 19.517 19.017 0.500 RESID 36 (A): H 7.270 7.270 7.647 -0.377 RESID 37 (K): N 116.671 116.671 113.977 2.694 RESID 37 (K): HA 4.173 4.173 3.946 0.227 RESID 37 (K): C 176.772 176.772 175.551 1.221 RESID 37 (K): CA 56.537 56.537 57.523 -0.986 RESID 37 (K): CB 34.899 34.899 31.084 3.815 RESID 37 (K): H 8.682 8.682 8.470 0.212 RESID 38 (T): N 106.220 106.220 107.986 -1.766 RESID 38 (T): HA 4.541 4.541 4.701 -0.160 RESID 38 (T): C 173.816 173.816 174.174 -0.358 RESID 38 (T): CA 58.209 58.209 60.048 -1.839 RESID 38 (T): CB 72.726 72.726 72.298 0.428 RESID 38 (T): H 7.232 7.232 7.587 -0.355 RESID 39 (V): N 122.896 122.896 119.439 3.457 RESID 39 (V): HA 2.878 2.878 4.313 -1.435 RESID 39 (V): C 176.655 176.655 177.093 -0.438 RESID 39 (V): CA 67.118 67.118 64.715 2.403 RESID 39 (V): CB 31.260 31.260 31.604 -0.344 RESID 39 (V): H 8.835 8.835 8.564 0.271 RESID 40 (E): N 117.945 117.945 120.676 -2.731 RESID 40 (E): HA 3.782 3.782 4.190 -0.408 RESID 40 (E): C 179.362 179.362 178.898 0.464 RESID 40 (E): CA 59.924 59.924 59.218 0.706 RESID 40 (E): CB 28.256 28.256 28.310 -0.054 RESID 40 (E): H 8.735 8.735 9.012 -0.277 RESID 41 (G): N 108.576 108.576 108.201 0.375 RESID 41 (G): C 176.275 176.275 176.100 0.175 RESID 41 (G): CA 46.305 46.305 46.763 -0.458 RESID 41 (G): H 8.019 8.019 8.475 -0.456 RESID 42 (V): N 122.823 122.823 121.977 0.846 RESID 42 (V): HA 3.743 3.743 3.851 -0.108 RESID 42 (V): C 177.211 177.211 177.820 -0.609 RESID 42 (V): CA 67.317 67.317 65.182 2.135 RESID 42 (V): CB 30.233 30.233 31.452 -1.219 RESID 42 (V): H 7.705 7.705 7.399 0.306 RESID 43 (W): N 119.439 119.439 118.599 0.840 RESID 43 (W): HA 4.312 4.312 4.358 -0.046 RESID 43 (W): C 178.879 178.879 178.515 0.364 RESID 43 (W): CA 59.233 59.233 61.433 -2.200 RESID 43 (W): CB 28.803 28.803 29.084 -0.281 RESID 43 (W): H 7.497 7.497 8.857 -1.360 RESID 44 (T): N 115.130 115.130 114.170 0.960 RESID 44 (T): HA 3.877 3.877 3.974 -0.097 RESID 44 (T): C 177.299 177.299 176.545 0.754 RESID 44 (T): CA 66.178 66.178 65.748 0.430 RESID 44 (T): CB 68.938 68.938 68.258 0.680 RESID 44 (T): H 8.278 8.278 7.638 0.640 RESID 45 (L): N 123.159 123.159 123.106 0.053 RESID 45 (L): HA 3.939 3.939 4.255 -0.316 RESID 45 (L): C 178.235 178.235 178.465 -0.230 RESID 45 (L): CA 57.647 57.647 58.044 -0.397 RESID 45 (L): CB 42.308 42.308 41.706 0.602 RESID 45 (L): H 7.835 7.835 7.776 0.059 RESID 46 (K): N 119.348 119.348 119.197 0.151 RESID 46 (K): HA 3.520 3.520 3.878 -0.358 RESID 46 (K): C 177.518 177.518 178.694 -1.176 RESID 46 (K): CA 60.558 60.558 59.693 0.865 RESID 46 (K): CB 30.225 30.225 31.822 -1.597 RESID 46 (K): H 8.521 8.521 7.938 0.583 RESID 47 (D): N 117.390 117.390 119.613 -2.223 RESID 47 (D): HA 3.736 3.736 4.495 -0.759 RESID 47 (D): C 178.689 178.689 177.973 0.716 RESID 47 (D): CA 57.139 57.139 57.063 0.076 RESID 47 (D): CB 39.796 39.796 40.849 -1.053 RESID 47 (D): H 7.450 7.450 7.798 -0.348 RESID 48 (E): N 121.902 121.902 120.473 1.429 RESID 48 (E): HA 3.760 3.760 3.797 -0.037 RESID 48 (E): C 179.201 179.201 178.586 0.615 RESID 48 (E): CA 59.072 59.072 59.518 -0.446 RESID 48 (E): CB 29.661 29.661 29.401 0.260 RESID 48 (E): H 7.732 7.732 7.336 0.396 RESID 49 (I): N 120.605 120.605 118.735 1.870 RESID 49 (I): HA 3.580 3.580 3.896 -0.316 RESID 49 (I): C 178.704 178.704 177.077 1.627 RESID 49 (I): CA 64.001 64.001 63.281 0.720 RESID 49 (I): CB 37.963 37.963 37.865 0.098 RESID 49 (I): H 8.551 8.551 7.792 0.759 RESID 50 (K): N 119.061 119.061 117.959 1.102 RESID 50 (K): HA 3.709 3.709 4.172 -0.463 RESID 50 (K): C 177.753 177.753 177.393 0.360 RESID 50 (K): CA 59.664 59.664 58.468 1.196 RESID 50 (K): CB 32.153 32.153 32.937 -0.784 RESID 50 (K): H 7.567 7.567 7.592 -0.025 RESID 51 (T): N 109.727 109.727 112.715 -2.988 RESID 51 (T): HA 4.148 4.148 4.349 -0.201 RESID 51 (T): C 175.440 175.440 175.517 -0.077 RESID 51 (T): CA 63.347 63.347 62.398 0.949 RESID 51 (T): CB 69.707 69.707 70.377 -0.670 RESID 51 (T): H 7.426 7.426 7.493 -0.067 RESID 52 (F): N 120.966 120.966 119.845 1.121 RESID 52 (F): HA 4.508 4.508 4.110 0.398 RESID 52 (F): C 176.816 176.816 174.537 2.279 RESID 52 (F): CA 56.960 56.960 59.526 -2.566 RESID 52 (F): CB 37.524 37.524 37.914 -0.391 RESID 52 (F): H 7.446 7.446 8.562 -1.116 RESID 53 (T): N 114.357 114.357 110.448 3.909 RESID 53 (T): HA 4.223 4.223 4.526 -0.303 RESID 53 (T): C 180.987 180.987 174.747 6.240 RESID 53 (T): CA 58.214 58.214 61.007 -2.793 RESID 53 (T): CB 70.157 70.157 70.165 -0.008 RESID 53 (T): H 7.953 7.953 7.602 0.351 RESID 54 (V): N 122.097 122.097 118.861 3.236 RESID 54 (V): HA 4.102 4.102 3.637 0.465 RESID 54 (V): C 179.509 179.509 176.543 2.966 RESID 54 (V): CA 62.553 62.553 64.990 -2.437 RESID 54 (V): CB 32.722 32.722 31.066 1.656 RESID 54 (V): H 8.045 8.045 8.656 -0.611 RESID 55 (T): N 118.590 118.590 116.269 2.321 RESID 55 (T): HA 4.235 4.235 4.344 -0.109 RESID 55 (T): CA 61.732 61.732 64.070 -2.338 RESID 55 (T): CB 69.869 69.869 69.401 0.468 RESID 55 (T): H 8.209 8.209 8.246 -0.037 N HA C CA CB H RESID 3 (Y): 2.550 -0.250 -0.502 -0.150 0.089 0.204 RESID 4 (K): -4.093 -0.585 -0.013 0.612 -1.037 -0.303 RESID 5 (L): 3.723 -0.610 0.637 0.064 -0.422 -0.631 RESID 6 (I): 1.164 -0.164 1.175 -0.832 -0.437 -0.065 RESID 7 (L): -3.652 -0.769 0.771 1.016 -0.893 -0.442 RESID 8 (N): 1.746 -0.564 0.604 -0.071 -1.633 -0.051 RESID 9 (L): 4.263 -1.013 -1.036 1.673 -0.165 -0.316 RESID 10 (K): -1.527 -0.169 0.207 -0.231 0.702 -0.504 RESID 11 (Q): 0.875 -0.144 0.766 0.295 1.034 -0.797 RESID 12 (A): 1.316 0.405 0.799 0.971 0.144 -0.128 RESID 13 (K): -2.735 -0.644 -0.788 1.321 0.984 0.157 RESID 14 (E): -2.427 -0.379 1.528 0.578 -0.082 -0.357 RESID 15 (E): -0.508 0.146 -0.350 -0.570 0.464 0.910 RESID 16 (A): 0.488 -0.290 -0.235 0.159 0.113 0.824 RESID 17 (I): -2.503 -0.450 -0.789 -0.448 -1.071 0.500 RESID 18 (K): -0.588 -0.209 -0.740 -0.152 -0.319 -0.927 RESID 19 (E): 0.472 -0.177 -1.160 -0.279 -1.142 0.595 RESID 20 (L): -0.085 -0.321 0.348 -0.119 -1.583 -0.622 RESID 21 (V): 5.691 0.100 -0.053 0.701 0.454 0.813 RESID 22 (D): 3.212 -0.644 3.846 1.617 -2.098 0.308 RESID 23 (A): -3.802 -0.429 1.596 1.190 -2.748 -0.287 RESID 24 (G): -0.591 ----- 0.449 -0.180 ----- -0.569 RESID 25 (T): 0.497 -0.532 0.505 3.198 -0.992 -0.392 RESID 26 (A): 4.128 -0.628 0.267 1.964 -0.579 -0.031 RESID 27 (E): -4.980 -1.105 2.162 -1.270 0.611 -0.839 RESID 28 (K): -0.135 0.032 -1.751 0.172 0.127 -0.023 RESID 29 (Y): -2.313 0.246 -0.508 -1.388 1.247 -0.785 RESID 30 (F): 1.893 -0.219 1.415 -0.435 4.472 0.521 RESID 31 (K): -0.846 -0.431 -0.545 -0.093 -0.751 0.615 RESID 32 (L): -1.779 -0.387 -1.707 0.121 -1.335 0.025 RESID 33 (I): 3.261 -0.133 -0.571 -2.688 -1.452 -0.991 RESID 34 (A): -2.491 -0.217 0.966 -0.062 -0.061 -0.162 RESID 35 (N): -1.732 -0.181 -0.872 -1.160 0.398 -0.272 RESID 36 (A): 2.923 -0.180 0.040 -0.514 0.500 -0.377 RESID 37 (K): 2.694 0.227 1.221 -0.986 3.815 0.212 RESID 38 (T): -1.766 -0.160 -0.358 -1.839 0.428 -0.355 RESID 39 (V): 3.457 -1.435 -0.438 2.403 -0.344 0.271 RESID 40 (E): -2.731 -0.408 0.464 0.706 -0.054 -0.277 RESID 41 (G): 0.375 ----- 0.175 -0.458 ----- -0.456 RESID 42 (V): 0.846 -0.108 -0.609 2.135 -1.219 0.306 RESID 43 (W): 0.840 -0.046 0.364 -2.200 -0.281 -1.360 RESID 44 (T): 0.960 -0.097 0.754 0.430 0.680 0.640 RESID 45 (L): 0.053 -0.316 -0.230 -0.397 0.602 0.059 RESID 46 (K): 0.151 -0.358 -1.176 0.865 -1.597 0.583 RESID 47 (D): -2.223 -0.759 0.716 0.076 -1.053 -0.348 RESID 48 (E): 1.429 -0.037 0.615 -0.446 0.260 0.396 RESID 49 (I): 1.870 -0.316 1.627 0.720 0.098 0.759 RESID 50 (K): 1.102 -0.463 0.360 1.196 -0.784 -0.025 RESID 51 (T): -2.988 -0.201 -0.077 0.949 -0.670 -0.067 RESID 52 (F): 1.121 0.398 2.279 -2.566 -0.391 -1.116 RESID 53 (T): 3.909 -0.303 6.240 -2.793 -0.008 0.351 RESID 54 (V): 3.236 0.465 2.966 -2.437 1.656 -0.611 RESID 55 (T): 2.321 -0.109 ----- -2.338 0.468 -0.037 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 54 Average Difference: -0.557 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 52 Average Difference: 0.282 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.412 ppm Count: 53 Average Difference: -0.412 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 54 Average Difference: 0.049 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 52 Average Difference: 0.107 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 54 Average Difference: 0.101 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 119.118 9.522 RESID 2 (T): HA 4.125 4.125 4.524 -0.399 RESID 2 (T): C 173.743 173.743 172.543 1.200 RESID 2 (T): CA 61.651 61.651 61.700 -0.049 RESID 2 (T): CB 69.626 69.626 69.745 -0.119 RESID 2 (T): H 7.994 7.994 8.175 -0.181 RESID 3 (Y): N 124.112 124.112 122.980 1.132 RESID 3 (Y): HA 4.182 4.182 4.838 -0.656 RESID 3 (Y): C 175.675 175.675 175.192 0.483 RESID 3 (Y): CA 58.300 58.300 57.170 1.130 RESID 3 (Y): CB 38.518 38.518 39.427 -0.909 RESID 3 (Y): H 8.325 8.325 8.490 -0.165 RESID 4 (K): N 122.769 122.769 126.442 -3.673 RESID 4 (K): HA 3.883 3.883 4.465 -0.582 RESID 4 (K): C 175.923 175.923 174.560 1.363 RESID 4 (K): CA 56.423 56.423 54.969 1.454 RESID 4 (K): CB 32.767 32.767 33.759 -0.992 RESID 4 (K): H 8.027 8.027 8.216 -0.189 RESID 5 (L): N 122.314 122.314 120.556 1.758 RESID 5 (L): HA 4.060 4.060 4.466 -0.406 RESID 5 (L): C 177.167 177.167 175.910 1.257 RESID 5 (L): CA 55.289 55.289 54.470 0.819 RESID 5 (L): CB 42.015 42.015 42.390 -0.375 RESID 5 (L): H 7.919 7.919 8.146 -0.227 RESID 6 (I): N 122.789 122.789 127.210 -4.421 RESID 6 (I): HA 3.865 3.865 4.221 -0.356 RESID 6 (I): C 176.231 176.231 175.138 1.093 RESID 6 (I): CA 61.390 61.390 60.535 0.855 RESID 6 (I): CB 37.859 37.859 38.503 -0.644 RESID 6 (I): H 7.998 7.998 8.315 -0.317 RESID 7 (L): N 125.831 125.831 126.833 -1.002 RESID 7 (L): HA 4.180 4.180 4.888 -0.708 RESID 7 (L): C 177.079 177.079 175.720 1.359 RESID 7 (L): CA 55.056 55.056 54.612 0.444 RESID 7 (L): CB 42.718 42.718 43.493 -0.775 RESID 7 (L): H 8.099 8.099 8.289 -0.190 RESID 8 (N): N 118.052 118.052 119.910 -1.858 RESID 8 (N): HA 4.474 4.474 4.922 -0.448 RESID 8 (N): C 175.250 175.250 175.126 0.124 RESID 8 (N): CA 52.483 52.483 52.208 0.275 RESID 8 (N): CB 38.877 38.877 41.566 -2.689 RESID 8 (N): H 8.058 8.058 8.109 -0.051 RESID 9 (L): N 121.908 121.908 118.372 3.536 RESID 9 (L): HA 3.652 3.652 4.521 -0.869 RESID 9 (L): C 177.065 177.065 178.000 -0.935 RESID 9 (L): CA 58.524 58.524 56.913 1.611 RESID 9 (L): CB 41.950 41.950 42.195 -0.245 RESID 9 (L): H 8.251 8.251 8.423 -0.172 RESID 10 (K): N 118.870 118.870 120.146 -1.276 RESID 10 (K): HA 3.660 3.660 3.935 -0.275 RESID 10 (K): C 178.689 178.689 177.990 0.699 RESID 10 (K): CA 59.800 59.800 59.272 0.528 RESID 10 (K): CB 32.269 32.269 30.744 1.525 RESID 10 (K): H 7.940 7.940 8.713 -0.773 RESID 11 (Q): N 117.959 117.959 117.752 0.207 RESID 11 (Q): HA 3.897 3.897 4.088 -0.191 RESID 11 (Q): C 179.084 179.084 178.246 0.838 RESID 11 (Q): CA 59.185 59.185 58.441 0.744 RESID 11 (Q): CB 29.471 29.471 27.888 1.583 RESID 11 (Q): H 7.549 7.549 8.694 -1.145 RESID 12 (A): N 122.975 122.975 122.312 0.663 RESID 12 (A): HA 3.903 3.903 3.570 0.333 RESID 12 (A): C 179.596 179.596 178.731 0.865 RESID 12 (A): CA 55.423 55.423 54.135 1.288 RESID 12 (A): CB 18.216 18.216 18.268 -0.052 RESID 12 (A): H 8.363 8.363 8.559 -0.196 RESID 13 (K): N 116.930 116.930 120.227 -3.297 RESID 13 (K): HA 3.337 3.337 3.953 -0.616 RESID 13 (K): C 177.621 177.621 178.270 -0.649 RESID 13 (K): CA 60.687 60.687 59.289 1.398 RESID 13 (K): CB 32.883 32.883 31.735 1.148 RESID 13 (K): H 8.097 8.097 7.856 0.241 RESID 14 (E): N 116.977 116.977 119.155 -2.178 RESID 14 (E): HA 3.714 3.714 4.076 -0.362 RESID 14 (E): C 180.065 180.065 178.265 1.800 RESID 14 (E): CA 59.584 59.584 59.303 0.281 RESID 14 (E): CB 29.189 29.189 29.591 -0.402 RESID 14 (E): H 7.582 7.582 8.298 -0.716 RESID 15 (E): N 119.464 119.464 119.769 -0.305 RESID 15 (E): HA 3.909 3.909 3.794 0.115 RESID 15 (E): C 178.367 178.367 178.781 -0.414 RESID 15 (E): CA 58.599 58.599 58.998 -0.399 RESID 15 (E): CB 29.035 29.035 28.541 0.494 RESID 15 (E): H 8.313 8.313 7.400 0.913 RESID 16 (A): N 122.073 122.073 121.344 0.729 RESID 16 (A): HA 3.778 3.778 4.090 -0.312 RESID 16 (A): C 179.245 179.245 179.488 -0.243 RESID 16 (A): CA 55.332 55.332 55.039 0.293 RESID 16 (A): CB 18.756 18.756 18.663 0.094 RESID 16 (A): H 8.427 8.427 7.636 0.791 RESID 17 (I): N 117.151 117.151 120.046 -2.895 RESID 17 (I): HA 3.099 3.099 3.573 -0.474 RESID 17 (I): C 177.196 177.196 177.679 -0.483 RESID 17 (I): CA 65.069 65.069 65.802 -0.733 RESID 17 (I): CB 36.634 36.634 37.814 -1.180 RESID 17 (I): H 8.177 8.177 7.603 0.574 RESID 18 (K): N 119.317 119.317 119.569 -0.252 RESID 18 (K): HA 3.669 3.669 3.917 -0.248 RESID 18 (K): C 178.279 178.279 179.065 -0.786 RESID 18 (K): CA 59.975 59.975 59.894 0.081 RESID 18 (K): CB 32.015 32.015 32.291 -0.276 RESID 18 (K): H 7.525 7.525 8.479 -0.954 RESID 19 (E): N 119.267 119.267 119.158 0.109 RESID 19 (E): HA 3.925 3.925 4.090 -0.165 RESID 19 (E): C 178.104 178.104 179.216 -1.112 RESID 19 (E): CA 58.905 58.905 58.959 -0.054 RESID 19 (E): CB 28.531 28.531 29.506 -0.975 RESID 19 (E): H 8.226 8.226 7.550 0.676 RESID 20 (L): N 120.447 120.447 120.486 -0.039 RESID 20 (L): HA 3.923 3.923 4.133 -0.210 RESID 20 (L): C 179.991 179.991 178.823 1.168 RESID 20 (L): CA 58.102 58.102 58.406 -0.304 RESID 20 (L): CB 40.825 40.825 41.947 -1.122 RESID 20 (L): H 8.018 8.018 8.501 -0.483 RESID 21 (V): N 124.479 124.479 114.033 10.446 RESID 21 (V): HA 3.818 3.818 3.839 -0.021 RESID 21 (V): C 177.431 177.431 177.240 0.191 RESID 21 (V): CA 66.379 66.379 64.829 1.550 RESID 21 (V): CB 31.987 31.987 31.168 0.819 RESID 21 (V): H 9.048 9.048 7.624 1.424 RESID 22 (D): N 121.941 121.941 120.825 1.116 RESID 22 (D): HA 3.944 3.944 4.532 -0.588 RESID 22 (D): C 179.713 179.713 175.903 3.810 RESID 22 (D): CA 57.116 57.116 55.975 1.141 RESID 22 (D): CB 39.500 39.500 41.683 -2.183 RESID 22 (D): H 8.077 8.077 7.775 0.302 RESID 23 (A): N 116.831 116.831 120.382 -3.551 RESID 23 (A): HA 4.180 4.180 4.582 -0.402 RESID 23 (A): C 177.855 177.855 176.696 1.159 RESID 23 (A): CA 52.301 52.301 51.024 1.277 RESID 23 (A): CB 18.990 18.990 21.588 -2.598 RESID 23 (A): H 6.897 6.897 7.208 -0.311 RESID 24 (G): N 107.830 107.830 109.686 -1.856 RESID 24 (G): C 174.665 174.665 173.724 0.941 RESID 24 (G): CA 45.811 45.811 45.898 -0.087 RESID 24 (G): H 8.002 8.002 8.665 -0.663 RESID 25 (T): N 117.914 117.914 116.962 0.952 RESID 25 (T): HA 3.818 3.818 4.059 -0.241 RESID 25 (T): C 173.187 173.187 173.689 -0.502 RESID 25 (T): CA 64.001 64.001 59.813 4.188 RESID 25 (T): CB 69.674 69.674 69.528 0.145 RESID 25 (T): H 7.784 7.784 7.908 -0.124 RESID 26 (A): N 128.480 128.480 122.348 6.132 RESID 26 (A): HA 3.997 3.997 4.640 -0.643 RESID 26 (A): C 177.884 177.884 176.586 1.298 RESID 26 (A): CA 53.109 53.109 51.181 1.928 RESID 26 (A): CB 18.868 18.868 20.695 -1.827 RESID 26 (A): H 8.749 8.749 8.621 0.128 RESID 27 (E): N 120.909 120.909 118.107 2.802 RESID 27 (E): HA 2.239 2.239 3.997 -1.758 RESID 27 (E): C 178.631 178.631 177.189 1.442 RESID 27 (E): CA 57.838 57.838 58.611 -0.773 RESID 27 (E): CB 28.918 28.918 29.031 -0.113 RESID 27 (E): H 8.150 8.150 8.724 -0.574 RESID 28 (K): N 117.447 117.447 118.894 -1.447 RESID 28 (K): HA 3.789 3.789 3.705 0.084 RESID 28 (K): C 177.211 177.211 178.382 -1.171 RESID 28 (K): CA 58.090 58.090 58.211 -0.121 RESID 28 (K): CB 30.996 30.996 30.687 0.309 RESID 28 (K): H 7.989 7.989 8.305 -0.316 RESID 29 (Y): N 116.462 116.462 117.366 -0.904 RESID 29 (Y): HA 4.387 4.387 4.165 0.222 RESID 29 (Y): C 177.313 177.313 178.040 -0.727 RESID 29 (Y): CA 59.358 59.358 60.385 -1.027 RESID 29 (Y): CB 38.456 38.456 37.371 1.085 RESID 29 (Y): H 7.273 7.273 7.336 -0.063 RESID 30 (F): N 119.334 119.334 117.283 2.051 RESID 30 (F): HA 4.080 4.080 4.390 -0.310 RESID 30 (F): C 178.762 178.762 177.315 1.447 RESID 30 (F): CA 58.572 58.572 58.770 -0.198 RESID 30 (F): CB 42.121 42.121 37.630 4.490 RESID 30 (F): H 7.991 7.991 7.822 0.169 RESID 31 (K): N 118.612 118.612 120.508 -1.896 RESID 31 (K): HA 3.904 3.904 4.323 -0.419 RESID 31 (K): C 177.694 177.694 178.946 -1.252 RESID 31 (K): CA 58.620 58.620 59.058 -0.438 RESID 31 (K): CB 31.552 31.552 32.302 -0.750 RESID 31 (K): H 7.916 7.916 7.070 0.846 RESID 32 (L): N 117.737 117.737 120.402 -2.665 RESID 32 (L): HA 3.765 3.765 4.125 -0.360 RESID 32 (L): C 177.021 177.021 178.696 -1.675 RESID 32 (L): CA 57.341 57.341 57.556 -0.215 RESID 32 (L): CB 41.417 41.417 42.580 -1.163 RESID 32 (L): H 7.316 7.316 7.881 -0.566 RESID 33 (I): N 119.064 119.064 115.891 3.173 RESID 33 (I): HA 3.652 3.652 3.813 -0.161 RESID 33 (I): C 177.489 177.489 178.101 -0.612 RESID 33 (I): CA 61.785 61.785 64.514 -2.729 RESID 33 (I): CB 35.702 35.702 37.169 -1.466 RESID 33 (I): H 7.620 7.620 8.515 -0.895 RESID 34 (A): N 119.319 119.319 121.329 -2.010 RESID 34 (A): HA 3.780 3.780 4.007 -0.227 RESID 34 (A): C 179.128 179.128 178.354 0.774 RESID 34 (A): CA 54.852 54.852 54.856 -0.004 RESID 34 (A): CB 18.250 18.250 18.125 0.125 RESID 34 (A): H 7.594 7.594 7.745 -0.151 RESID 35 (N): N 112.212 112.212 116.733 -4.521 RESID 35 (N): HA 4.493 4.493 4.612 -0.119 RESID 35 (N): C 175.265 175.265 175.547 -0.282 RESID 35 (N): CA 52.596 52.596 53.670 -1.074 RESID 35 (N): CB 38.907 38.907 39.483 -0.575 RESID 35 (N): H 7.264 7.264 7.907 -0.643 RESID 36 (A): N 124.435 124.435 123.291 1.144 RESID 36 (A): HA 4.009 4.009 4.230 -0.221 RESID 36 (A): C 177.826 177.826 176.681 1.145 RESID 36 (A): CA 53.137 53.137 52.779 0.358 RESID 36 (A): CB 19.517 19.517 19.962 -0.445 RESID 36 (A): H 7.270 7.270 7.471 -0.201 RESID 37 (K): N 116.671 116.671 118.981 -2.310 RESID 37 (K): HA 4.173 4.173 4.350 -0.177 RESID 37 (K): C 176.772 176.772 176.071 0.701 RESID 37 (K): CA 56.537 56.537 56.644 -0.107 RESID 37 (K): CB 34.899 34.899 32.697 2.202 RESID 37 (K): H 8.682 8.682 8.373 0.309 RESID 38 (T): N 106.220 106.220 111.582 -5.362 RESID 38 (T): HA 4.541 4.541 4.620 -0.079 RESID 38 (T): C 173.816 173.816 175.906 -2.090 RESID 38 (T): CA 58.209 58.209 60.512 -2.303 RESID 38 (T): CB 72.726 72.726 71.281 1.445 RESID 38 (T): H 7.232 7.232 7.577 -0.345 RESID 39 (V): N 122.896 122.896 121.339 1.557 RESID 39 (V): HA 2.878 2.878 3.933 -1.055 RESID 39 (V): C 176.655 176.655 177.277 -0.622 RESID 39 (V): CA 67.118 67.118 65.611 1.508 RESID 39 (V): CB 31.260 31.260 31.326 -0.066 RESID 39 (V): H 8.835 8.835 8.914 -0.079 RESID 40 (E): N 117.945 117.945 120.025 -2.080 RESID 40 (E): HA 3.782 3.782 4.181 -0.399 RESID 40 (E): C 179.362 179.362 179.184 0.178 RESID 40 (E): CA 59.924 59.924 59.920 0.004 RESID 40 (E): CB 28.256 28.256 28.619 -0.363 RESID 40 (E): H 8.735 8.735 9.056 -0.321 RESID 41 (G): N 108.576 108.576 107.241 1.335 RESID 41 (G): C 176.275 176.275 176.000 0.275 RESID 41 (G): CA 46.305 46.305 46.909 -0.604 RESID 41 (G): H 8.019 8.019 7.908 0.111 RESID 42 (V): N 122.823 122.823 122.574 0.249 RESID 42 (V): HA 3.743 3.743 3.883 -0.140 RESID 42 (V): C 177.211 177.211 177.681 -0.470 RESID 42 (V): CA 67.317 67.317 66.560 0.757 RESID 42 (V): CB 30.233 30.233 31.715 -1.482 RESID 42 (V): H 7.705 7.705 7.476 0.229 RESID 43 (W): N 119.439 119.439 118.773 0.666 RESID 43 (W): HA 4.312 4.312 4.427 -0.115 RESID 43 (W): C 178.879 178.879 178.685 0.194 RESID 43 (W): CA 59.233 59.233 61.273 -2.039 RESID 43 (W): CB 28.803 28.803 28.990 -0.187 RESID 43 (W): H 7.497 7.497 9.213 -1.716 RESID 44 (T): N 115.130 115.130 114.434 0.696 RESID 44 (T): HA 3.877 3.877 4.073 -0.196 RESID 44 (T): C 177.299 177.299 176.237 1.062 RESID 44 (T): CA 66.178 66.178 65.212 0.966 RESID 44 (T): CB 68.938 68.938 68.025 0.913 RESID 44 (T): H 8.278 8.278 7.684 0.594 RESID 45 (L): N 123.159 123.159 122.685 0.474 RESID 45 (L): HA 3.939 3.939 3.902 0.037 RESID 45 (L): C 178.235 178.235 178.330 -0.095 RESID 45 (L): CA 57.647 57.647 58.387 -0.740 RESID 45 (L): CB 42.308 42.308 42.070 0.238 RESID 45 (L): H 7.835 7.835 7.721 0.114 RESID 46 (K): N 119.348 119.348 117.945 1.403 RESID 46 (K): HA 3.520 3.520 3.890 -0.370 RESID 46 (K): C 177.518 177.518 178.314 -0.796 RESID 46 (K): CA 60.558 60.558 59.316 1.242 RESID 46 (K): CB 30.225 30.225 31.295 -1.070 RESID 46 (K): H 8.521 8.521 8.389 0.132 RESID 47 (D): N 117.390 117.390 119.117 -1.727 RESID 47 (D): HA 3.736 3.736 4.376 -0.640 RESID 47 (D): C 178.689 178.689 177.891 0.798 RESID 47 (D): CA 57.139 57.139 57.522 -0.383 RESID 47 (D): CB 39.796 39.796 40.799 -1.003 RESID 47 (D): H 7.450 7.450 7.800 -0.350 RESID 48 (E): N 121.902 121.902 118.804 3.098 RESID 48 (E): HA 3.760 3.760 4.111 -0.351 RESID 48 (E): C 179.201 179.201 178.678 0.523 RESID 48 (E): CA 59.072 59.072 58.299 0.773 RESID 48 (E): CB 29.661 29.661 29.169 0.492 RESID 48 (E): H 7.732 7.732 7.778 -0.046 RESID 49 (I): N 120.605 120.605 117.645 2.960 RESID 49 (I): HA 3.580 3.580 4.264 -0.684 RESID 49 (I): C 178.704 178.704 177.655 1.049 RESID 49 (I): CA 64.001 64.001 63.304 0.697 RESID 49 (I): CB 37.963 37.963 37.476 0.487 RESID 49 (I): H 8.551 8.551 7.516 1.035 RESID 50 (K): N 119.061 119.061 117.579 1.482 RESID 50 (K): HA 3.709 3.709 4.248 -0.539 RESID 50 (K): C 177.753 177.753 177.919 -0.166 RESID 50 (K): CA 59.664 59.664 58.414 1.250 RESID 50 (K): CB 32.153 32.153 32.837 -0.684 RESID 50 (K): H 7.567 7.567 7.784 -0.217 RESID 51 (T): N 109.727 109.727 113.805 -4.078 RESID 51 (T): HA 4.148 4.148 4.307 -0.159 RESID 51 (T): C 175.440 175.440 175.000 0.440 RESID 51 (T): CA 63.347 63.347 62.944 0.403 RESID 51 (T): CB 69.707 69.707 69.782 -0.075 RESID 51 (T): H 7.426 7.426 7.657 -0.231 RESID 52 (F): N 120.966 120.966 118.921 2.045 RESID 52 (F): HA 4.508 4.508 4.174 0.334 RESID 52 (F): C 176.816 176.816 175.557 1.259 RESID 52 (F): CA 56.960 56.960 59.259 -2.299 RESID 52 (F): CB 37.524 37.524 37.358 0.166 RESID 52 (F): H 7.446 7.446 8.113 -0.667 RESID 53 (T): N 114.357 114.357 112.110 2.247 RESID 53 (T): HA 4.223 4.223 4.043 0.180 RESID 53 (T): C 180.987 180.987 174.019 6.968 RESID 53 (T): CA 58.214 58.214 63.534 -5.320 RESID 53 (T): CB 70.157 70.157 69.535 0.622 RESID 53 (T): H 7.953 7.953 7.792 0.161 RESID 54 (V): N 122.097 122.097 118.136 3.961 RESID 54 (V): HA 4.102 4.102 4.293 -0.191 RESID 54 (V): C 179.509 179.509 175.964 3.545 RESID 54 (V): CA 62.553 62.553 63.542 -0.989 RESID 54 (V): CB 32.722 32.722 32.894 -0.172 RESID 54 (V): H 8.045 8.045 8.379 -0.334 RESID 55 (T): N 118.590 118.590 117.098 1.492 RESID 55 (T): HA 4.235 4.235 4.644 -0.409 RESID 55 (T): CA 61.732 61.732 62.016 -0.284 RESID 55 (T): CB 69.869 69.869 70.007 -0.138 RESID 55 (T): H 8.209 8.209 8.099 0.110 N HA C CA CB H RESID 3 (Y): 1.132 -0.656 0.483 1.130 -0.909 -0.165 RESID 4 (K): -3.673 -0.582 1.363 1.454 -0.992 -0.189 RESID 5 (L): 1.758 -0.406 1.257 0.819 -0.375 -0.227 RESID 6 (I): -4.421 -0.356 1.093 0.855 -0.644 -0.317 RESID 7 (L): -1.002 -0.708 1.359 0.444 -0.775 -0.190 RESID 8 (N): -1.858 -0.448 0.124 0.275 -2.689 -0.051 RESID 9 (L): 3.536 -0.869 -0.935 1.611 -0.245 -0.172 RESID 10 (K): -1.276 -0.275 0.699 0.528 1.525 -0.773 RESID 11 (Q): 0.207 -0.191 0.838 0.744 1.583 -1.145 RESID 12 (A): 0.663 0.333 0.865 1.288 -0.052 -0.196 RESID 13 (K): -3.297 -0.616 -0.649 1.398 1.148 0.241 RESID 14 (E): -2.178 -0.362 1.800 0.281 -0.402 -0.716 RESID 15 (E): -0.305 0.115 -0.414 -0.399 0.494 0.913 RESID 16 (A): 0.729 -0.312 -0.243 0.293 0.094 0.791 RESID 17 (I): -2.895 -0.474 -0.483 -0.733 -1.180 0.574 RESID 18 (K): -0.252 -0.248 -0.786 0.081 -0.276 -0.954 RESID 19 (E): 0.109 -0.165 -1.112 -0.054 -0.975 0.676 RESID 20 (L): -0.039 -0.210 1.168 -0.304 -1.122 -0.483 RESID 21 (V): 10.446 -0.021 0.191 1.550 0.819 1.424 RESID 22 (D): 1.116 -0.588 3.810 1.141 -2.183 0.302 RESID 23 (A): -3.551 -0.402 1.159 1.277 -2.598 -0.311 RESID 24 (G): -1.856 ----- 0.941 -0.087 ----- -0.663 RESID 25 (T): 0.952 -0.241 -0.502 4.188 0.145 -0.124 RESID 26 (A): 6.132 -0.643 1.298 1.928 -1.827 0.128 RESID 27 (E): 2.802 -1.758 1.442 -0.773 -0.113 -0.574 RESID 28 (K): -1.447 0.084 -1.171 -0.121 0.309 -0.316 RESID 29 (Y): -0.904 0.222 -0.727 -1.027 1.085 -0.063 RESID 30 (F): 2.051 -0.310 1.447 -0.198 4.490 0.169 RESID 31 (K): -1.896 -0.419 -1.252 -0.438 -0.750 0.846 RESID 32 (L): -2.665 -0.360 -1.675 -0.215 -1.163 -0.566 RESID 33 (I): 3.173 -0.161 -0.612 -2.729 -1.466 -0.895 RESID 34 (A): -2.010 -0.227 0.774 -0.004 0.125 -0.151 RESID 35 (N): -4.521 -0.119 -0.282 -1.074 -0.575 -0.643 RESID 36 (A): 1.144 -0.221 1.145 0.358 -0.445 -0.201 RESID 37 (K): -2.310 -0.177 0.701 -0.107 2.202 0.309 RESID 38 (T): -5.362 -0.079 -2.090 -2.303 1.445 -0.345 RESID 39 (V): 1.557 -1.055 -0.622 1.508 -0.066 -0.079 RESID 40 (E): -2.080 -0.399 0.178 0.004 -0.363 -0.321 RESID 41 (G): 1.335 ----- 0.275 -0.604 ----- 0.111 RESID 42 (V): 0.249 -0.140 -0.470 0.757 -1.482 0.229 RESID 43 (W): 0.666 -0.115 0.194 -2.039 -0.187 -1.716 RESID 44 (T): 0.696 -0.196 1.062 0.966 0.913 0.594 RESID 45 (L): 0.474 0.037 -0.095 -0.740 0.238 0.114 RESID 46 (K): 1.403 -0.370 -0.796 1.242 -1.070 0.132 RESID 47 (D): -1.727 -0.640 0.798 -0.383 -1.003 -0.350 RESID 48 (E): 3.098 -0.351 0.523 0.773 0.492 -0.046 RESID 49 (I): 2.960 -0.684 1.049 0.697 0.487 1.035 RESID 50 (K): 1.482 -0.539 -0.166 1.250 -0.684 -0.217 RESID 51 (T): -4.078 -0.159 0.440 0.403 -0.075 -0.231 RESID 52 (F): 2.045 0.334 1.259 -2.299 0.166 -0.667 RESID 53 (T): 2.247 0.180 6.968 -5.320 0.622 0.161 RESID 54 (V): 3.961 -0.191 3.545 -0.989 -0.172 -0.334 RESID 55 (T): 1.492 -0.409 ----- -0.284 -0.138 0.110 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 54 Average Difference: -0.251 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 52 Average Difference: 0.326 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.518 ppm Count: 53 Average Difference: -0.497 +/- 1.448 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 54 Average Difference: -0.111 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 52 Average Difference: 0.168 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 54 Average Difference: 0.106 +/- 0.561 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 115.874 12.766 RESID 2 (T): HA 4.125 4.125 4.234 -0.109 RESID 2 (T): C 173.743 173.743 173.249 0.494 RESID 2 (T): CA 61.651 61.651 62.687 -1.036 RESID 2 (T): CB 69.626 69.626 68.526 1.100 RESID 2 (T): H 7.994 7.994 8.235 -0.241 RESID 3 (Y): N 124.112 124.112 122.817 1.295 RESID 3 (Y): HA 4.182 4.182 4.548 -0.365 RESID 3 (Y): C 175.675 175.675 175.557 0.118 RESID 3 (Y): CA 58.300 58.300 58.474 -0.174 RESID 3 (Y): CB 38.518 38.518 39.808 -1.290 RESID 3 (Y): H 8.325 8.325 8.110 0.215 RESID 4 (K): N 122.769 122.769 122.642 0.127 RESID 4 (K): HA 3.883 3.883 4.473 -0.590 RESID 4 (K): C 175.923 175.923 177.329 -1.406 RESID 4 (K): CA 56.423 56.423 56.759 -0.336 RESID 4 (K): CB 32.767 32.767 32.379 0.388 RESID 4 (K): H 8.027 8.027 8.315 -0.288 RESID 5 (L): N 122.314 122.314 124.716 -2.402 RESID 5 (L): HA 4.060 4.060 4.226 -0.166 RESID 5 (L): C 177.167 177.167 178.260 -1.093 RESID 5 (L): CA 55.289 55.289 55.850 -0.561 RESID 5 (L): CB 42.015 42.015 42.057 -0.042 RESID 5 (L): H 7.919 7.919 8.632 -0.713 RESID 6 (I): N 122.789 122.789 120.558 2.231 RESID 6 (I): HA 3.865 3.865 3.988 -0.123 RESID 6 (I): C 176.231 176.231 175.004 1.227 RESID 6 (I): CA 61.390 61.390 61.694 -0.304 RESID 6 (I): CB 37.859 37.859 38.557 -0.698 RESID 6 (I): H 7.998 7.998 7.641 0.357 RESID 7 (L): N 125.831 125.831 126.723 -0.892 RESID 7 (L): HA 4.180 4.180 4.653 -0.473 RESID 7 (L): C 177.079 177.079 175.645 1.434 RESID 7 (L): CA 55.056 55.056 54.149 0.907 RESID 7 (L): CB 42.718 42.718 41.191 1.528 RESID 7 (L): H 8.099 8.099 8.179 -0.080 RESID 8 (N): N 118.052 118.052 115.105 2.947 RESID 8 (N): HA 4.474 4.474 4.424 0.050 RESID 8 (N): C 175.250 175.250 176.025 -0.775 RESID 8 (N): CA 52.483 52.483 53.995 -1.512 RESID 8 (N): CB 38.877 38.877 39.310 -0.433 RESID 8 (N): H 8.058 8.058 7.916 0.142 RESID 9 (L): N 121.908 121.908 117.736 4.172 RESID 9 (L): HA 3.652 3.652 4.428 -0.776 RESID 9 (L): C 177.065 177.065 177.549 -0.484 RESID 9 (L): CA 58.524 58.524 57.452 1.072 RESID 9 (L): CB 41.950 41.950 42.173 -0.223 RESID 9 (L): H 8.251 8.251 8.338 -0.087 RESID 10 (K): N 118.870 118.870 119.441 -0.571 RESID 10 (K): HA 3.660 3.660 3.834 -0.174 RESID 10 (K): C 178.689 178.689 178.409 0.280 RESID 10 (K): CA 59.800 59.800 60.088 -0.288 RESID 10 (K): CB 32.269 32.269 31.346 0.923 RESID 10 (K): H 7.940 7.940 8.567 -0.627 RESID 11 (Q): N 117.959 117.959 117.404 0.555 RESID 11 (Q): HA 3.897 3.897 4.004 -0.107 RESID 11 (Q): C 179.084 179.084 178.004 1.080 RESID 11 (Q): CA 59.185 59.185 58.629 0.556 RESID 11 (Q): CB 29.471 29.471 27.885 1.586 RESID 11 (Q): H 7.549 7.549 8.040 -0.491 RESID 12 (A): N 122.975 122.975 121.965 1.010 RESID 12 (A): HA 3.903 3.903 3.811 0.092 RESID 12 (A): C 179.596 179.596 178.801 0.795 RESID 12 (A): CA 55.423 55.423 54.007 1.416 RESID 12 (A): CB 18.216 18.216 18.169 0.047 RESID 12 (A): H 8.363 8.363 8.425 -0.062 RESID 13 (K): N 116.930 116.930 119.851 -2.921 RESID 13 (K): HA 3.337 3.337 3.973 -0.636 RESID 13 (K): C 177.621 177.621 178.101 -0.480 RESID 13 (K): CA 60.687 60.687 59.315 1.372 RESID 13 (K): CB 32.883 32.883 31.766 1.117 RESID 13 (K): H 8.097 8.097 7.505 0.592 RESID 14 (E): N 116.977 116.977 119.598 -2.621 RESID 14 (E): HA 3.714 3.714 4.058 -0.344 RESID 14 (E): C 180.065 180.065 178.411 1.654 RESID 14 (E): CA 59.584 59.584 59.241 0.343 RESID 14 (E): CB 29.189 29.189 29.385 -0.196 RESID 14 (E): H 7.582 7.582 7.836 -0.254 RESID 15 (E): N 119.464 119.464 120.523 -1.059 RESID 15 (E): HA 3.909 3.909 3.772 0.137 RESID 15 (E): C 178.367 178.367 178.767 -0.400 RESID 15 (E): CA 58.599 58.599 59.538 -0.938 RESID 15 (E): CB 29.035 29.035 28.444 0.591 RESID 15 (E): H 8.313 8.313 7.459 0.854 RESID 16 (A): N 122.073 122.073 120.930 1.143 RESID 16 (A): HA 3.778 3.778 4.053 -0.275 RESID 16 (A): C 179.245 179.245 179.306 -0.061 RESID 16 (A): CA 55.332 55.332 55.182 0.150 RESID 16 (A): CB 18.756 18.756 18.681 0.075 RESID 16 (A): H 8.427 8.427 7.466 0.961 RESID 17 (I): N 117.151 117.151 119.596 -2.445 RESID 17 (I): HA 3.099 3.099 3.543 -0.444 RESID 17 (I): C 177.196 177.196 177.999 -0.803 RESID 17 (I): CA 65.069 65.069 65.475 -0.406 RESID 17 (I): CB 36.634 36.634 37.564 -0.930 RESID 17 (I): H 8.177 8.177 7.713 0.464 RESID 18 (K): N 119.317 119.317 119.904 -0.587 RESID 18 (K): HA 3.669 3.669 3.871 -0.202 RESID 18 (K): C 178.279 178.279 178.853 -0.574 RESID 18 (K): CA 59.975 59.975 59.678 0.297 RESID 18 (K): CB 32.015 32.015 32.288 -0.273 RESID 18 (K): H 7.525 7.525 8.531 -1.006 RESID 19 (E): N 119.267 119.267 119.187 0.080 RESID 19 (E): HA 3.925 3.925 4.057 -0.132 RESID 19 (E): C 178.104 178.104 179.370 -1.266 RESID 19 (E): CA 58.905 58.905 59.117 -0.213 RESID 19 (E): CB 28.531 28.531 29.517 -0.986 RESID 19 (E): H 8.226 8.226 7.638 0.588 RESID 20 (L): N 120.447 120.447 120.256 0.191 RESID 20 (L): HA 3.923 3.923 4.217 -0.294 RESID 20 (L): C 179.991 179.991 179.517 0.474 RESID 20 (L): CA 58.102 58.102 58.206 -0.104 RESID 20 (L): CB 40.825 40.825 42.306 -1.482 RESID 20 (L): H 8.018 8.018 8.687 -0.669 RESID 21 (V): N 124.479 124.479 119.025 5.454 RESID 21 (V): HA 3.818 3.818 3.818 -0.000 RESID 21 (V): C 177.431 177.431 177.677 -0.246 RESID 21 (V): CA 66.379 66.379 65.194 1.185 RESID 21 (V): CB 31.987 31.987 31.464 0.523 RESID 21 (V): H 9.048 9.048 8.211 0.837 RESID 22 (D): N 121.941 121.941 118.735 3.206 RESID 22 (D): HA 3.944 3.944 4.547 -0.603 RESID 22 (D): C 179.713 179.713 175.803 3.910 RESID 22 (D): CA 57.116 57.116 55.511 1.605 RESID 22 (D): CB 39.500 39.500 41.536 -2.036 RESID 22 (D): H 8.077 8.077 7.813 0.264 RESID 23 (A): N 116.831 116.831 120.154 -3.323 RESID 23 (A): HA 4.180 4.180 4.590 -0.410 RESID 23 (A): C 177.855 177.855 176.265 1.590 RESID 23 (A): CA 52.301 52.301 51.031 1.270 RESID 23 (A): CB 18.990 18.990 21.680 -2.690 RESID 23 (A): H 6.897 6.897 7.139 -0.242 RESID 24 (G): N 107.830 107.830 108.377 -0.547 RESID 24 (G): C 174.665 174.665 173.908 0.757 RESID 24 (G): CA 45.811 45.811 46.146 -0.335 RESID 24 (G): H 8.002 8.002 8.562 -0.560 RESID 25 (T): N 117.914 117.914 117.010 0.904 RESID 25 (T): HA 3.818 3.818 4.808 -0.990 RESID 25 (T): C 173.187 173.187 172.850 0.337 RESID 25 (T): CA 64.001 64.001 60.622 3.379 RESID 25 (T): CB 69.674 69.674 70.610 -0.936 RESID 25 (T): H 7.784 7.784 8.191 -0.407 RESID 26 (A): N 128.480 128.480 124.273 4.207 RESID 26 (A): HA 3.997 3.997 4.630 -0.633 RESID 26 (A): C 177.884 177.884 177.559 0.325 RESID 26 (A): CA 53.109 53.109 50.937 2.172 RESID 26 (A): CB 18.868 18.868 19.345 -0.476 RESID 26 (A): H 8.749 8.749 8.746 0.003 RESID 27 (E): N 120.909 120.909 126.018 -5.109 RESID 27 (E): HA 2.239 2.239 3.339 -1.100 RESID 27 (E): C 178.631 178.631 176.469 2.162 RESID 27 (E): CA 57.838 57.838 59.118 -1.280 RESID 27 (E): CB 28.918 28.918 28.289 0.629 RESID 27 (E): H 8.150 8.150 8.970 -0.820 RESID 28 (K): N 117.447 117.447 117.370 0.077 RESID 28 (K): HA 3.789 3.789 3.751 0.038 RESID 28 (K): C 177.211 177.211 178.968 -1.757 RESID 28 (K): CA 58.090 58.090 57.943 0.147 RESID 28 (K): CB 30.996 30.996 30.887 0.109 RESID 28 (K): H 7.989 7.989 8.006 -0.017 RESID 29 (Y): N 116.462 116.462 118.632 -2.170 RESID 29 (Y): HA 4.387 4.387 4.151 0.236 RESID 29 (Y): C 177.313 177.313 177.852 -0.539 RESID 29 (Y): CA 59.358 59.358 60.314 -0.956 RESID 29 (Y): CB 38.456 38.456 37.220 1.236 RESID 29 (Y): H 7.273 7.273 7.891 -0.618 RESID 30 (F): N 119.334 119.334 116.643 2.691 RESID 30 (F): HA 4.080 4.080 4.323 -0.243 RESID 30 (F): C 178.762 178.762 177.196 1.566 RESID 30 (F): CA 58.572 58.572 58.662 -0.090 RESID 30 (F): CB 42.121 42.121 37.681 4.440 RESID 30 (F): H 7.991 7.991 7.433 0.558 RESID 31 (K): N 118.612 118.612 118.940 -0.328 RESID 31 (K): HA 3.904 3.904 4.341 -0.437 RESID 31 (K): C 177.694 177.694 178.024 -0.330 RESID 31 (K): CA 58.620 58.620 58.615 0.005 RESID 31 (K): CB 31.552 31.552 32.326 -0.774 RESID 31 (K): H 7.916 7.916 7.333 0.583 RESID 32 (L): N 117.737 117.737 118.971 -1.234 RESID 32 (L): HA 3.765 3.765 4.210 -0.445 RESID 32 (L): C 177.021 177.021 178.398 -1.377 RESID 32 (L): CA 57.341 57.341 56.953 0.388 RESID 32 (L): CB 41.417 41.417 43.052 -1.635 RESID 32 (L): H 7.316 7.316 7.471 -0.155 RESID 33 (I): N 119.064 119.064 115.165 3.899 RESID 33 (I): HA 3.652 3.652 4.097 -0.445 RESID 33 (I): C 177.489 177.489 177.795 -0.306 RESID 33 (I): CA 61.785 61.785 63.629 -1.844 RESID 33 (I): CB 35.702 35.702 37.682 -1.980 RESID 33 (I): H 7.620 7.620 8.048 -0.428 RESID 34 (A): N 119.319 119.319 123.037 -3.718 RESID 34 (A): HA 3.780 3.780 4.021 -0.241 RESID 34 (A): C 179.128 179.128 178.252 0.876 RESID 34 (A): CA 54.852 54.852 54.780 0.072 RESID 34 (A): CB 18.250 18.250 18.628 -0.378 RESID 34 (A): H 7.594 7.594 7.854 -0.260 RESID 35 (N): N 112.212 112.212 113.824 -1.612 RESID 35 (N): HA 4.493 4.493 4.636 -0.143 RESID 35 (N): C 175.265 175.265 175.592 -0.327 RESID 35 (N): CA 52.596 52.596 53.339 -0.743 RESID 35 (N): CB 38.907 38.907 38.002 0.905 RESID 35 (N): H 7.264 7.264 7.992 -0.728 RESID 36 (A): N 124.435 124.435 124.560 -0.125 RESID 36 (A): HA 4.009 4.009 4.195 -0.186 RESID 36 (A): C 177.826 177.826 177.757 0.069 RESID 36 (A): CA 53.137 53.137 52.719 0.418 RESID 36 (A): CB 19.517 19.517 19.239 0.278 RESID 36 (A): H 7.270 7.270 7.622 -0.352 RESID 37 (K): N 116.671 116.671 122.843 -6.172 RESID 37 (K): HA 4.173 4.173 4.056 0.117 RESID 37 (K): C 176.772 176.772 176.245 0.527 RESID 37 (K): CA 56.537 56.537 58.209 -1.672 RESID 37 (K): CB 34.899 34.899 32.629 2.270 RESID 37 (K): H 8.682 8.682 8.499 0.183 RESID 38 (T): N 106.220 106.220 109.700 -3.480 RESID 38 (T): HA 4.541 4.541 4.487 0.054 RESID 38 (T): C 173.816 173.816 175.730 -1.914 RESID 38 (T): CA 58.209 58.209 60.305 -2.096 RESID 38 (T): CB 72.726 72.726 70.453 2.273 RESID 38 (T): H 7.232 7.232 7.538 -0.306 RESID 39 (V): N 122.896 122.896 121.632 1.264 RESID 39 (V): HA 2.878 2.878 3.992 -1.114 RESID 39 (V): C 176.655 176.655 177.619 -0.964 RESID 39 (V): CA 67.118 67.118 64.993 2.124 RESID 39 (V): CB 31.260 31.260 31.447 -0.187 RESID 39 (V): H 8.835 8.835 8.681 0.154 RESID 40 (E): N 117.945 117.945 120.575 -2.630 RESID 40 (E): HA 3.782 3.782 4.157 -0.375 RESID 40 (E): C 179.362 179.362 178.998 0.364 RESID 40 (E): CA 59.924 59.924 59.714 0.210 RESID 40 (E): CB 28.256 28.256 28.936 -0.680 RESID 40 (E): H 8.735 8.735 9.008 -0.273 RESID 41 (G): N 108.576 108.576 107.081 1.495 RESID 41 (G): C 176.275 176.275 176.180 0.095 RESID 41 (G): CA 46.305 46.305 46.652 -0.347 RESID 41 (G): H 8.019 8.019 7.843 0.176 RESID 42 (V): N 122.823 122.823 122.557 0.266 RESID 42 (V): HA 3.743 3.743 3.884 -0.141 RESID 42 (V): C 177.211 177.211 177.829 -0.618 RESID 42 (V): CA 67.317 67.317 65.415 1.902 RESID 42 (V): CB 30.233 30.233 31.371 -1.138 RESID 42 (V): H 7.705 7.705 7.649 0.056 RESID 43 (W): N 119.439 119.439 119.180 0.259 RESID 43 (W): HA 4.312 4.312 4.378 -0.066 RESID 43 (W): C 178.879 178.879 178.702 0.177 RESID 43 (W): CA 59.233 59.233 62.032 -2.799 RESID 43 (W): CB 28.803 28.803 28.934 -0.131 RESID 43 (W): H 7.497 7.497 8.378 -0.881 RESID 44 (T): N 115.130 115.130 114.738 0.392 RESID 44 (T): HA 3.877 3.877 3.996 -0.119 RESID 44 (T): C 177.299 177.299 176.645 0.654 RESID 44 (T): CA 66.178 66.178 65.813 0.365 RESID 44 (T): CB 68.938 68.938 68.464 0.474 RESID 44 (T): H 8.278 8.278 7.652 0.626 RESID 45 (L): N 123.159 123.159 121.593 1.566 RESID 45 (L): HA 3.939 3.939 4.007 -0.068 RESID 45 (L): C 178.235 178.235 178.960 -0.725 RESID 45 (L): CA 57.647 57.647 57.399 0.248 RESID 45 (L): CB 42.308 42.308 40.765 1.543 RESID 45 (L): H 7.835 7.835 7.855 -0.020 RESID 46 (K): N 119.348 119.348 119.876 -0.528 RESID 46 (K): HA 3.520 3.520 3.835 -0.315 RESID 46 (K): C 177.518 177.518 178.386 -0.868 RESID 46 (K): CA 60.558 60.558 60.033 0.525 RESID 46 (K): CB 30.225 30.225 32.107 -1.882 RESID 46 (K): H 8.521 8.521 7.726 0.795 RESID 47 (D): N 117.390 117.390 118.778 -1.388 RESID 47 (D): HA 3.736 3.736 4.418 -0.682 RESID 47 (D): C 178.689 178.689 178.452 0.237 RESID 47 (D): CA 57.139 57.139 57.473 -0.334 RESID 47 (D): CB 39.796 39.796 40.662 -0.866 RESID 47 (D): H 7.450 7.450 7.899 -0.449 RESID 48 (E): N 121.902 121.902 118.201 3.701 RESID 48 (E): HA 3.760 3.760 4.147 -0.387 RESID 48 (E): C 179.201 179.201 178.817 0.384 RESID 48 (E): CA 59.072 59.072 58.983 0.089 RESID 48 (E): CB 29.661 29.661 29.629 0.032 RESID 48 (E): H 7.732 7.732 7.499 0.233 RESID 49 (I): N 120.605 120.605 117.570 3.035 RESID 49 (I): HA 3.580 3.580 4.275 -0.695 RESID 49 (I): C 178.704 178.704 177.752 0.952 RESID 49 (I): CA 64.001 64.001 62.788 1.213 RESID 49 (I): CB 37.963 37.963 37.247 0.716 RESID 49 (I): H 8.551 8.551 7.785 0.766 RESID 50 (K): N 119.061 119.061 117.287 1.774 RESID 50 (K): HA 3.709 3.709 4.227 -0.518 RESID 50 (K): C 177.753 177.753 177.502 0.251 RESID 50 (K): CA 59.664 59.664 58.559 1.105 RESID 50 (K): CB 32.153 32.153 33.217 -1.064 RESID 50 (K): H 7.567 7.567 7.536 0.031 RESID 51 (T): N 109.727 109.727 113.633 -3.906 RESID 51 (T): HA 4.148 4.148 4.280 -0.132 RESID 51 (T): C 175.440 175.440 175.880 -0.440 RESID 51 (T): CA 63.347 63.347 64.764 -1.417 RESID 51 (T): CB 69.707 69.707 69.158 0.549 RESID 51 (T): H 7.426 7.426 7.446 -0.020 RESID 52 (F): N 120.966 120.966 119.476 1.490 RESID 52 (F): HA 4.508 4.508 4.657 -0.149 RESID 52 (F): C 176.816 176.816 174.216 2.600 RESID 52 (F): CA 56.960 56.960 57.801 -0.841 RESID 52 (F): CB 37.524 37.524 39.563 -2.039 RESID 52 (F): H 7.446 7.446 8.289 -0.843 RESID 53 (T): N 114.357 114.357 115.165 -0.808 RESID 53 (T): HA 4.223 4.223 4.218 0.005 RESID 53 (T): C 180.987 180.987 173.481 7.506 RESID 53 (T): CA 58.214 58.214 60.859 -2.645 RESID 53 (T): CB 70.157 70.157 70.039 0.118 RESID 53 (T): H 7.953 7.953 7.286 0.667 RESID 54 (V): N 122.097 122.097 122.236 -0.139 RESID 54 (V): HA 4.102 4.102 4.329 -0.227 RESID 54 (V): C 179.509 179.509 175.847 3.662 RESID 54 (V): CA 62.553 62.553 63.041 -0.488 RESID 54 (V): CB 32.722 32.722 32.421 0.301 RESID 54 (V): H 8.045 8.045 8.335 -0.290 RESID 55 (T): N 118.590 118.590 114.422 4.168 RESID 55 (T): HA 4.235 4.235 4.454 -0.219 RESID 55 (T): CA 61.732 61.732 62.685 -0.953 RESID 55 (T): CB 69.869 69.869 69.730 0.139 RESID 55 (T): H 8.209 8.209 8.188 0.021 N HA C CA CB H RESID 3 (Y): 1.295 -0.365 0.118 -0.174 -1.290 0.215 RESID 4 (K): 0.127 -0.590 -1.406 -0.336 0.388 -0.288 RESID 5 (L): -2.402 -0.166 -1.093 -0.561 -0.042 -0.713 RESID 6 (I): 2.231 -0.123 1.227 -0.304 -0.698 0.357 RESID 7 (L): -0.892 -0.473 1.434 0.907 1.528 -0.080 RESID 8 (N): 2.947 0.050 -0.775 -1.512 -0.433 0.142 RESID 9 (L): 4.172 -0.776 -0.484 1.072 -0.223 -0.087 RESID 10 (K): -0.571 -0.174 0.280 -0.288 0.923 -0.627 RESID 11 (Q): 0.555 -0.107 1.080 0.556 1.586 -0.491 RESID 12 (A): 1.010 0.092 0.795 1.416 0.047 -0.062 RESID 13 (K): -2.921 -0.636 -0.480 1.372 1.117 0.592 RESID 14 (E): -2.621 -0.344 1.654 0.343 -0.196 -0.254 RESID 15 (E): -1.059 0.137 -0.400 -0.938 0.591 0.854 RESID 16 (A): 1.143 -0.275 -0.061 0.150 0.075 0.961 RESID 17 (I): -2.445 -0.444 -0.803 -0.406 -0.930 0.464 RESID 18 (K): -0.587 -0.202 -0.574 0.297 -0.273 -1.006 RESID 19 (E): 0.080 -0.132 -1.266 -0.213 -0.986 0.588 RESID 20 (L): 0.191 -0.294 0.474 -0.104 -1.482 -0.669 RESID 21 (V): 5.454 -0.000 -0.246 1.185 0.523 0.837 RESID 22 (D): 3.206 -0.603 3.910 1.605 -2.036 0.264 RESID 23 (A): -3.323 -0.410 1.590 1.270 -2.690 -0.242 RESID 24 (G): -0.547 ----- 0.757 -0.335 ----- -0.560 RESID 25 (T): 0.904 -0.990 0.337 3.379 -0.936 -0.407 RESID 26 (A): 4.207 -0.633 0.325 2.172 -0.476 0.003 RESID 27 (E): -5.109 -1.100 2.162 -1.280 0.629 -0.820 RESID 28 (K): 0.077 0.038 -1.757 0.147 0.109 -0.017 RESID 29 (Y): -2.170 0.236 -0.539 -0.956 1.236 -0.618 RESID 30 (F): 2.691 -0.243 1.566 -0.090 4.440 0.558 RESID 31 (K): -0.328 -0.437 -0.330 0.005 -0.774 0.583 RESID 32 (L): -1.234 -0.445 -1.377 0.388 -1.635 -0.155 RESID 33 (I): 3.899 -0.445 -0.306 -1.844 -1.980 -0.428 RESID 34 (A): -3.718 -0.241 0.876 0.072 -0.378 -0.260 RESID 35 (N): -1.612 -0.143 -0.327 -0.743 0.905 -0.728 RESID 36 (A): -0.125 -0.186 0.069 0.418 0.278 -0.352 RESID 37 (K): -6.172 0.117 0.527 -1.672 2.270 0.183 RESID 38 (T): -3.480 0.054 -1.914 -2.096 2.273 -0.306 RESID 39 (V): 1.264 -1.114 -0.964 2.124 -0.187 0.154 RESID 40 (E): -2.630 -0.375 0.364 0.210 -0.680 -0.273 RESID 41 (G): 1.495 ----- 0.095 -0.347 ----- 0.176 RESID 42 (V): 0.266 -0.141 -0.618 1.902 -1.138 0.056 RESID 43 (W): 0.259 -0.066 0.177 -2.799 -0.131 -0.881 RESID 44 (T): 0.392 -0.119 0.654 0.365 0.474 0.626 RESID 45 (L): 1.566 -0.068 -0.725 0.248 1.543 -0.020 RESID 46 (K): -0.528 -0.315 -0.868 0.525 -1.882 0.795 RESID 47 (D): -1.388 -0.682 0.237 -0.334 -0.866 -0.449 RESID 48 (E): 3.701 -0.387 0.384 0.089 0.032 0.233 RESID 49 (I): 3.035 -0.695 0.952 1.213 0.716 0.766 RESID 50 (K): 1.774 -0.518 0.251 1.105 -1.064 0.031 RESID 51 (T): -3.906 -0.132 -0.440 -1.417 0.549 -0.020 RESID 52 (F): 1.490 -0.149 2.600 -0.841 -2.039 -0.843 RESID 53 (T): -0.808 0.005 7.506 -2.645 0.118 0.667 RESID 54 (V): -0.139 -0.227 3.662 -0.488 0.301 -0.290 RESID 55 (T): 4.168 -0.219 ----- -0.953 0.139 0.021 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 54 Average Difference: -0.290 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 52 Average Difference: 0.299 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.583 ppm Count: 53 Average Difference: -0.355 +/- 1.557 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 54 Average Difference: 0.003 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 52 Average Difference: 0.030 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 54 Average Difference: 0.038 +/- 0.506 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 115.333 13.307 RESID 2 (T): HA 4.125 4.125 4.019 0.106 RESID 2 (T): C 173.743 173.743 173.611 0.132 RESID 2 (T): CA 61.651 61.651 63.067 -1.416 RESID 2 (T): CB 69.626 69.626 68.504 1.122 RESID 2 (T): H 7.994 7.994 8.354 -0.360 RESID 3 (Y): N 124.112 124.112 118.417 5.695 RESID 3 (Y): HA 4.182 4.182 4.279 -0.097 RESID 3 (Y): C 175.675 175.675 175.217 0.458 RESID 3 (Y): CA 58.300 58.300 58.436 -0.136 RESID 3 (Y): CB 38.518 38.518 38.888 -0.370 RESID 3 (Y): H 8.325 8.325 7.762 0.563 RESID 4 (K): N 122.769 122.769 121.805 0.964 RESID 4 (K): HA 3.883 3.883 4.215 -0.332 RESID 4 (K): C 175.923 175.923 176.248 -0.325 RESID 4 (K): CA 56.423 56.423 56.899 -0.476 RESID 4 (K): CB 32.767 32.767 32.900 -0.133 RESID 4 (K): H 8.027 8.027 8.202 -0.175 RESID 5 (L): N 122.314 122.314 124.586 -2.272 RESID 5 (L): HA 4.060 4.060 4.558 -0.498 RESID 5 (L): C 177.167 177.167 177.556 -0.389 RESID 5 (L): CA 55.289 55.289 55.482 -0.193 RESID 5 (L): CB 42.015 42.015 42.151 -0.136 RESID 5 (L): H 7.919 7.919 8.154 -0.235 RESID 6 (I): N 122.789 122.789 122.077 0.712 RESID 6 (I): HA 3.865 3.865 3.962 -0.097 RESID 6 (I): C 176.231 176.231 175.328 0.903 RESID 6 (I): CA 61.390 61.390 61.706 -0.316 RESID 6 (I): CB 37.859 37.859 38.642 -0.784 RESID 6 (I): H 7.998 7.998 7.672 0.326 RESID 7 (L): N 125.831 125.831 128.421 -2.590 RESID 7 (L): HA 4.180 4.180 4.813 -0.633 RESID 7 (L): C 177.079 177.079 175.587 1.492 RESID 7 (L): CA 55.056 55.056 53.848 1.208 RESID 7 (L): CB 42.718 42.718 42.682 0.036 RESID 7 (L): H 8.099 8.099 8.266 -0.167 RESID 8 (N): N 118.052 118.052 118.705 -0.653 RESID 8 (N): HA 4.474 4.474 4.448 0.026 RESID 8 (N): C 175.250 175.250 175.991 -0.741 RESID 8 (N): CA 52.483 52.483 54.399 -1.916 RESID 8 (N): CB 38.877 38.877 39.375 -0.498 RESID 8 (N): H 8.058 8.058 8.548 -0.490 RESID 9 (L): N 121.908 121.908 118.246 3.662 RESID 9 (L): HA 3.652 3.652 4.375 -0.723 RESID 9 (L): C 177.065 177.065 178.000 -0.935 RESID 9 (L): CA 58.524 58.524 57.441 1.083 RESID 9 (L): CB 41.950 41.950 41.971 -0.021 RESID 9 (L): H 8.251 8.251 8.331 -0.080 RESID 10 (K): N 118.870 118.870 119.819 -0.949 RESID 10 (K): HA 3.660 3.660 3.888 -0.228 RESID 10 (K): C 178.689 178.689 178.343 0.346 RESID 10 (K): CA 59.800 59.800 59.650 0.150 RESID 10 (K): CB 32.269 32.269 31.369 0.900 RESID 10 (K): H 7.940 7.940 8.571 -0.631 RESID 11 (Q): N 117.959 117.959 117.516 0.443 RESID 11 (Q): HA 3.897 3.897 4.206 -0.309 RESID 11 (Q): C 179.084 179.084 178.431 0.653 RESID 11 (Q): CA 59.185 59.185 58.655 0.530 RESID 11 (Q): CB 29.471 29.471 28.010 1.461 RESID 11 (Q): H 7.549 7.549 8.128 -0.579 RESID 12 (A): N 122.975 122.975 121.692 1.283 RESID 12 (A): HA 3.903 3.903 3.790 0.113 RESID 12 (A): C 179.596 179.596 178.681 0.915 RESID 12 (A): CA 55.423 55.423 54.289 1.134 RESID 12 (A): CB 18.216 18.216 18.192 0.024 RESID 12 (A): H 8.363 8.363 8.339 0.024 RESID 13 (K): N 116.930 116.930 119.163 -2.233 RESID 13 (K): HA 3.337 3.337 4.016 -0.679 RESID 13 (K): C 177.621 177.621 178.472 -0.851 RESID 13 (K): CA 60.687 60.687 59.239 1.448 RESID 13 (K): CB 32.883 32.883 31.684 1.199 RESID 13 (K): H 8.097 8.097 7.517 0.580 RESID 14 (E): N 116.977 116.977 118.993 -2.016 RESID 14 (E): HA 3.714 3.714 4.064 -0.350 RESID 14 (E): C 180.065 180.065 178.736 1.329 RESID 14 (E): CA 59.584 59.584 59.078 0.506 RESID 14 (E): CB 29.189 29.189 29.123 0.066 RESID 14 (E): H 7.582 7.582 7.821 -0.239 RESID 15 (E): N 119.464 119.464 120.606 -1.142 RESID 15 (E): HA 3.909 3.909 3.784 0.125 RESID 15 (E): C 178.367 178.367 178.733 -0.366 RESID 15 (E): CA 58.599 58.599 59.447 -0.848 RESID 15 (E): CB 29.035 29.035 28.456 0.579 RESID 15 (E): H 8.313 8.313 7.475 0.838 RESID 16 (A): N 122.073 122.073 120.908 1.165 RESID 16 (A): HA 3.778 3.778 4.018 -0.240 RESID 16 (A): C 179.245 179.245 179.243 0.002 RESID 16 (A): CA 55.332 55.332 55.168 0.164 RESID 16 (A): CB 18.756 18.756 18.616 0.140 RESID 16 (A): H 8.427 8.427 7.482 0.945 RESID 17 (I): N 117.151 117.151 120.065 -2.914 RESID 17 (I): HA 3.099 3.099 3.716 -0.617 RESID 17 (I): C 177.196 177.196 178.163 -0.967 RESID 17 (I): CA 65.069 65.069 64.287 0.782 RESID 17 (I): CB 36.634 36.634 36.649 -0.015 RESID 17 (I): H 8.177 8.177 7.641 0.536 RESID 18 (K): N 119.317 119.317 119.874 -0.557 RESID 18 (K): HA 3.669 3.669 3.951 -0.282 RESID 18 (K): C 178.279 178.279 179.377 -1.098 RESID 18 (K): CA 59.975 59.975 59.357 0.618 RESID 18 (K): CB 32.015 32.015 32.030 -0.015 RESID 18 (K): H 7.525 7.525 8.613 -1.088 RESID 19 (E): N 119.267 119.267 119.066 0.201 RESID 19 (E): HA 3.925 3.925 4.079 -0.154 RESID 19 (E): C 178.104 178.104 179.263 -1.159 RESID 19 (E): CA 58.905 58.905 58.898 0.007 RESID 19 (E): CB 28.531 28.531 29.541 -1.010 RESID 19 (E): H 8.226 8.226 7.646 0.580 RESID 20 (L): N 120.447 120.447 121.051 -0.604 RESID 20 (L): HA 3.923 3.923 4.146 -0.223 RESID 20 (L): C 179.991 179.991 178.967 1.024 RESID 20 (L): CA 58.102 58.102 58.239 -0.137 RESID 20 (L): CB 40.825 40.825 42.164 -1.339 RESID 20 (L): H 8.018 8.018 8.536 -0.518 RESID 21 (V): N 124.479 124.479 118.093 6.386 RESID 21 (V): HA 3.818 3.818 3.722 0.096 RESID 21 (V): C 177.431 177.431 177.706 -0.275 RESID 21 (V): CA 66.379 66.379 65.836 0.543 RESID 21 (V): CB 31.987 31.987 31.538 0.449 RESID 21 (V): H 9.048 9.048 8.065 0.983 RESID 22 (D): N 121.941 121.941 118.908 3.033 RESID 22 (D): HA 3.944 3.944 4.538 -0.594 RESID 22 (D): C 179.713 179.713 175.929 3.784 RESID 22 (D): CA 57.116 57.116 55.673 1.443 RESID 22 (D): CB 39.500 39.500 41.693 -2.193 RESID 22 (D): H 8.077 8.077 7.732 0.345 RESID 23 (A): N 116.831 116.831 120.625 -3.794 RESID 23 (A): HA 4.180 4.180 4.613 -0.433 RESID 23 (A): C 177.855 177.855 177.128 0.727 RESID 23 (A): CA 52.301 52.301 51.077 1.224 RESID 23 (A): CB 18.990 18.990 21.483 -2.493 RESID 23 (A): H 6.897 6.897 7.182 -0.285 RESID 24 (G): N 107.830 107.830 109.731 -1.901 RESID 24 (G): C 174.665 174.665 174.543 0.122 RESID 24 (G): CA 45.811 45.811 45.334 0.478 RESID 24 (G): H 8.002 8.002 8.736 -0.734 RESID 25 (T): N 117.914 117.914 115.853 2.061 RESID 25 (T): HA 3.818 3.818 4.723 -0.905 RESID 25 (T): C 173.187 173.187 173.683 -0.496 RESID 25 (T): CA 64.001 64.001 60.407 3.594 RESID 25 (T): CB 69.674 69.674 71.263 -1.589 RESID 25 (T): H 7.784 7.784 8.301 -0.517 RESID 26 (A): N 128.480 128.480 122.370 6.110 RESID 26 (A): HA 3.997 3.997 4.744 -0.747 RESID 26 (A): C 177.884 177.884 177.978 -0.094 RESID 26 (A): CA 53.109 53.109 50.814 2.295 RESID 26 (A): CB 18.868 18.868 20.311 -1.443 RESID 26 (A): H 8.749 8.749 8.857 -0.108 RESID 27 (E): N 120.909 120.909 124.550 -3.641 RESID 27 (E): HA 2.239 2.239 3.772 -1.533 RESID 27 (E): C 178.631 178.631 176.972 1.659 RESID 27 (E): CA 57.838 57.838 59.165 -1.327 RESID 27 (E): CB 28.918 28.918 28.685 0.233 RESID 27 (E): H 8.150 8.150 8.902 -0.752 RESID 28 (K): N 117.447 117.447 117.818 -0.371 RESID 28 (K): HA 3.789 3.789 3.686 0.103 RESID 28 (K): C 177.211 177.211 178.550 -1.339 RESID 28 (K): CA 58.090 58.090 58.269 -0.179 RESID 28 (K): CB 30.996 30.996 30.898 0.098 RESID 28 (K): H 7.989 7.989 8.200 -0.211 RESID 29 (Y): N 116.462 116.462 118.294 -1.832 RESID 29 (Y): HA 4.387 4.387 4.083 0.304 RESID 29 (Y): C 177.313 177.313 178.076 -0.763 RESID 29 (Y): CA 59.358 59.358 60.936 -1.578 RESID 29 (Y): CB 38.456 38.456 37.370 1.086 RESID 29 (Y): H 7.273 7.273 7.223 0.050 RESID 30 (F): N 119.334 119.334 116.678 2.656 RESID 30 (F): HA 4.080 4.080 4.313 -0.233 RESID 30 (F): C 178.762 178.762 177.408 1.354 RESID 30 (F): CA 58.572 58.572 59.098 -0.526 RESID 30 (F): CB 42.121 42.121 37.651 4.470 RESID 30 (F): H 7.991 7.991 7.723 0.268 RESID 31 (K): N 118.612 118.612 120.530 -1.918 RESID 31 (K): HA 3.904 3.904 4.333 -0.429 RESID 31 (K): C 177.694 177.694 179.027 -1.333 RESID 31 (K): CA 58.620 58.620 59.000 -0.380 RESID 31 (K): CB 31.552 31.552 32.572 -1.020 RESID 31 (K): H 7.916 7.916 7.047 0.869 RESID 32 (L): N 117.737 117.737 120.036 -2.299 RESID 32 (L): HA 3.765 3.765 4.107 -0.342 RESID 32 (L): C 177.021 177.021 178.683 -1.662 RESID 32 (L): CA 57.341 57.341 57.636 -0.295 RESID 32 (L): CB 41.417 41.417 42.620 -1.203 RESID 32 (L): H 7.316 7.316 8.136 -0.820 RESID 33 (I): N 119.064 119.064 115.000 4.064 RESID 33 (I): HA 3.652 3.652 4.002 -0.350 RESID 33 (I): C 177.489 177.489 177.860 -0.371 RESID 33 (I): CA 61.785 61.785 63.761 -1.976 RESID 33 (I): CB 35.702 35.702 37.474 -1.772 RESID 33 (I): H 7.620 7.620 8.415 -0.795 RESID 34 (A): N 119.319 119.319 121.764 -2.445 RESID 34 (A): HA 3.780 3.780 4.000 -0.220 RESID 34 (A): C 179.128 179.128 178.656 0.472 RESID 34 (A): CA 54.852 54.852 54.845 0.007 RESID 34 (A): CB 18.250 18.250 18.183 0.067 RESID 34 (A): H 7.594 7.594 7.843 -0.249 RESID 35 (N): N 112.212 112.212 116.030 -3.818 RESID 35 (N): HA 4.493 4.493 4.636 -0.143 RESID 35 (N): C 175.265 175.265 175.130 0.135 RESID 35 (N): CA 52.596 52.596 53.354 -0.758 RESID 35 (N): CB 38.907 38.907 38.958 -0.051 RESID 35 (N): H 7.264 7.264 7.917 -0.653 RESID 36 (A): N 124.435 124.435 123.260 1.175 RESID 36 (A): HA 4.009 4.009 4.310 -0.301 RESID 36 (A): C 177.826 177.826 177.449 0.377 RESID 36 (A): CA 53.137 53.137 52.705 0.432 RESID 36 (A): CB 19.517 19.517 19.690 -0.173 RESID 36 (A): H 7.270 7.270 7.545 -0.275 RESID 37 (K): N 116.671 116.671 121.524 -4.853 RESID 37 (K): HA 4.173 4.173 4.178 -0.005 RESID 37 (K): C 176.772 176.772 176.271 0.501 RESID 37 (K): CA 56.537 56.537 57.205 -0.668 RESID 37 (K): CB 34.899 34.899 32.125 2.774 RESID 37 (K): H 8.682 8.682 8.349 0.333 RESID 38 (T): N 106.220 106.220 110.386 -4.166 RESID 38 (T): HA 4.541 4.541 4.626 -0.085 RESID 38 (T): C 173.816 173.816 175.190 -1.374 RESID 38 (T): CA 58.209 58.209 60.177 -1.968 RESID 38 (T): CB 72.726 72.726 72.160 0.566 RESID 38 (T): H 7.232 7.232 7.381 -0.149 RESID 39 (V): N 122.896 122.896 122.038 0.858 RESID 39 (V): HA 2.878 2.878 3.961 -1.083 RESID 39 (V): C 176.655 176.655 177.618 -0.963 RESID 39 (V): CA 67.118 67.118 65.092 2.026 RESID 39 (V): CB 31.260 31.260 31.052 0.208 RESID 39 (V): H 8.835 8.835 8.837 -0.002 RESID 40 (E): N 117.945 117.945 119.659 -1.714 RESID 40 (E): HA 3.782 3.782 4.156 -0.374 RESID 40 (E): C 179.362 179.362 179.181 0.181 RESID 40 (E): CA 59.924 59.924 60.232 -0.308 RESID 40 (E): CB 28.256 28.256 28.730 -0.474 RESID 40 (E): H 8.735 8.735 9.087 -0.352 RESID 41 (G): N 108.576 108.576 107.321 1.255 RESID 41 (G): C 176.275 176.275 175.960 0.315 RESID 41 (G): CA 46.305 46.305 46.836 -0.531 RESID 41 (G): H 8.019 8.019 7.576 0.443 RESID 42 (V): N 122.823 122.823 122.611 0.212 RESID 42 (V): HA 3.743 3.743 3.847 -0.104 RESID 42 (V): C 177.211 177.211 178.014 -0.803 RESID 42 (V): CA 67.317 67.317 66.620 0.697 RESID 42 (V): CB 30.233 30.233 31.634 -1.401 RESID 42 (V): H 7.705 7.705 7.542 0.163 RESID 43 (W): N 119.439 119.439 118.960 0.479 RESID 43 (W): HA 4.312 4.312 4.402 -0.090 RESID 43 (W): C 178.879 178.879 178.746 0.133 RESID 43 (W): CA 59.233 59.233 62.080 -2.847 RESID 43 (W): CB 28.803 28.803 28.903 -0.100 RESID 43 (W): H 7.497 7.497 8.791 -1.294 RESID 44 (T): N 115.130 115.130 114.897 0.233 RESID 44 (T): HA 3.877 3.877 3.980 -0.103 RESID 44 (T): C 177.299 177.299 176.898 0.401 RESID 44 (T): CA 66.178 66.178 66.257 -0.079 RESID 44 (T): CB 68.938 68.938 68.484 0.454 RESID 44 (T): H 8.278 8.278 7.734 0.544 RESID 45 (L): N 123.159 123.159 121.375 1.784 RESID 45 (L): HA 3.939 3.939 4.018 -0.079 RESID 45 (L): C 178.235 178.235 178.807 -0.572 RESID 45 (L): CA 57.647 57.647 57.397 0.250 RESID 45 (L): CB 42.308 42.308 40.694 1.614 RESID 45 (L): H 7.835 7.835 7.791 0.044 RESID 46 (K): N 119.348 119.348 120.223 -0.875 RESID 46 (K): HA 3.520 3.520 3.893 -0.373 RESID 46 (K): C 177.518 177.518 178.864 -1.346 RESID 46 (K): CA 60.558 60.558 59.690 0.868 RESID 46 (K): CB 30.225 30.225 31.915 -1.690 RESID 46 (K): H 8.521 8.521 7.960 0.561 RESID 47 (D): N 117.390 117.390 118.996 -1.606 RESID 47 (D): HA 3.736 3.736 4.422 -0.686 RESID 47 (D): C 178.689 178.689 178.004 0.685 RESID 47 (D): CA 57.139 57.139 57.524 -0.385 RESID 47 (D): CB 39.796 39.796 40.766 -0.970 RESID 47 (D): H 7.450 7.450 8.036 -0.586 RESID 48 (E): N 121.902 121.902 117.898 4.004 RESID 48 (E): HA 3.760 3.760 4.095 -0.335 RESID 48 (E): C 179.201 179.201 178.720 0.481 RESID 48 (E): CA 59.072 59.072 59.093 -0.021 RESID 48 (E): CB 29.661 29.661 29.920 -0.259 RESID 48 (E): H 7.732 7.732 7.499 0.233 RESID 49 (I): N 120.605 120.605 116.978 3.627 RESID 49 (I): HA 3.580 3.580 4.089 -0.509 RESID 49 (I): C 178.704 178.704 177.261 1.443 RESID 49 (I): CA 64.001 64.001 62.922 1.079 RESID 49 (I): CB 37.963 37.963 36.956 1.007 RESID 49 (I): H 8.551 8.551 7.653 0.898 RESID 50 (K): N 119.061 119.061 116.741 2.320 RESID 50 (K): HA 3.709 3.709 4.209 -0.500 RESID 50 (K): C 177.753 177.753 177.476 0.277 RESID 50 (K): CA 59.664 59.664 57.835 1.829 RESID 50 (K): CB 32.153 32.153 33.332 -1.179 RESID 50 (K): H 7.567 7.567 7.481 0.086 RESID 51 (T): N 109.727 109.727 114.057 -4.330 RESID 51 (T): HA 4.148 4.148 4.384 -0.236 RESID 51 (T): C 175.440 175.440 175.600 -0.160 RESID 51 (T): CA 63.347 63.347 64.815 -1.468 RESID 51 (T): CB 69.707 69.707 70.158 -0.451 RESID 51 (T): H 7.426 7.426 7.604 -0.178 RESID 52 (F): N 120.966 120.966 121.748 -0.782 RESID 52 (F): HA 4.508 4.508 4.677 -0.169 RESID 52 (F): C 176.816 176.816 175.924 0.892 RESID 52 (F): CA 56.960 56.960 58.296 -1.336 RESID 52 (F): CB 37.524 37.524 38.840 -1.317 RESID 52 (F): H 7.446 7.446 8.427 -0.981 RESID 53 (T): N 114.357 114.357 114.800 -0.443 RESID 53 (T): HA 4.223 4.223 3.611 0.612 RESID 53 (T): C 180.987 180.987 174.443 6.544 RESID 53 (T): CA 58.214 58.214 64.956 -6.742 RESID 53 (T): CB 70.157 70.157 69.214 0.943 RESID 53 (T): H 7.953 7.953 8.128 -0.175 RESID 54 (V): N 122.097 122.097 113.871 8.226 RESID 54 (V): HA 4.102 4.102 4.278 -0.176 RESID 54 (V): C 179.509 179.509 174.866 4.643 RESID 54 (V): CA 62.553 62.553 59.820 2.733 RESID 54 (V): CB 32.722 32.722 34.062 -1.340 RESID 54 (V): H 8.045 8.045 7.440 0.605 RESID 55 (T): N 118.590 118.590 118.476 0.114 RESID 55 (T): HA 4.235 4.235 4.708 -0.473 RESID 55 (T): CA 61.732 61.732 61.963 -0.231 RESID 55 (T): CB 69.869 69.869 69.101 0.768 RESID 55 (T): H 8.209 8.209 8.317 -0.108 N HA C CA CB H RESID 3 (Y): 5.695 -0.097 0.458 -0.136 -0.370 0.563 RESID 4 (K): 0.964 -0.332 -0.325 -0.476 -0.133 -0.175 RESID 5 (L): -2.272 -0.498 -0.389 -0.193 -0.136 -0.235 RESID 6 (I): 0.712 -0.097 0.903 -0.316 -0.784 0.326 RESID 7 (L): -2.590 -0.633 1.492 1.208 0.036 -0.167 RESID 8 (N): -0.653 0.026 -0.741 -1.916 -0.498 -0.490 RESID 9 (L): 3.662 -0.723 -0.935 1.083 -0.021 -0.080 RESID 10 (K): -0.949 -0.228 0.346 0.150 0.900 -0.631 RESID 11 (Q): 0.443 -0.309 0.653 0.530 1.461 -0.579 RESID 12 (A): 1.283 0.113 0.915 1.134 0.024 0.024 RESID 13 (K): -2.233 -0.679 -0.851 1.448 1.199 0.580 RESID 14 (E): -2.016 -0.350 1.329 0.506 0.066 -0.239 RESID 15 (E): -1.142 0.125 -0.366 -0.848 0.579 0.838 RESID 16 (A): 1.165 -0.240 0.002 0.164 0.140 0.945 RESID 17 (I): -2.914 -0.617 -0.967 0.782 -0.015 0.536 RESID 18 (K): -0.557 -0.282 -1.098 0.618 -0.015 -1.088 RESID 19 (E): 0.201 -0.154 -1.159 0.007 -1.010 0.580 RESID 20 (L): -0.604 -0.223 1.024 -0.137 -1.339 -0.518 RESID 21 (V): 6.386 0.096 -0.275 0.543 0.449 0.983 RESID 22 (D): 3.033 -0.594 3.784 1.443 -2.193 0.345 RESID 23 (A): -3.794 -0.433 0.727 1.224 -2.493 -0.285 RESID 24 (G): -1.901 ----- 0.122 0.478 ----- -0.734 RESID 25 (T): 2.061 -0.905 -0.496 3.594 -1.589 -0.517 RESID 26 (A): 6.110 -0.747 -0.094 2.295 -1.443 -0.108 RESID 27 (E): -3.641 -1.533 1.659 -1.327 0.233 -0.752 RESID 28 (K): -0.371 0.103 -1.339 -0.179 0.098 -0.211 RESID 29 (Y): -1.832 0.304 -0.763 -1.578 1.086 0.050 RESID 30 (F): 2.656 -0.233 1.354 -0.526 4.470 0.268 RESID 31 (K): -1.918 -0.429 -1.333 -0.380 -1.020 0.869 RESID 32 (L): -2.299 -0.342 -1.662 -0.295 -1.203 -0.820 RESID 33 (I): 4.064 -0.350 -0.371 -1.976 -1.772 -0.795 RESID 34 (A): -2.445 -0.220 0.472 0.007 0.067 -0.249 RESID 35 (N): -3.818 -0.143 0.135 -0.758 -0.051 -0.653 RESID 36 (A): 1.175 -0.301 0.377 0.432 -0.173 -0.275 RESID 37 (K): -4.853 -0.005 0.501 -0.668 2.774 0.333 RESID 38 (T): -4.166 -0.085 -1.374 -1.968 0.566 -0.149 RESID 39 (V): 0.858 -1.083 -0.963 2.026 0.208 -0.002 RESID 40 (E): -1.714 -0.374 0.181 -0.308 -0.474 -0.352 RESID 41 (G): 1.255 ----- 0.315 -0.531 ----- 0.443 RESID 42 (V): 0.212 -0.104 -0.803 0.697 -1.401 0.163 RESID 43 (W): 0.479 -0.090 0.133 -2.847 -0.100 -1.294 RESID 44 (T): 0.233 -0.103 0.401 -0.079 0.454 0.544 RESID 45 (L): 1.784 -0.079 -0.572 0.250 1.614 0.044 RESID 46 (K): -0.875 -0.373 -1.346 0.868 -1.690 0.561 RESID 47 (D): -1.606 -0.686 0.685 -0.385 -0.970 -0.586 RESID 48 (E): 4.004 -0.335 0.481 -0.021 -0.259 0.233 RESID 49 (I): 3.627 -0.509 1.443 1.079 1.007 0.898 RESID 50 (K): 2.320 -0.500 0.277 1.829 -1.179 0.086 RESID 51 (T): -4.330 -0.236 -0.160 -1.468 -0.451 -0.178 RESID 52 (F): -0.782 -0.169 0.892 -1.336 -1.317 -0.981 RESID 53 (T): -0.443 0.612 6.544 -6.742 0.943 -0.175 RESID 54 (V): 8.226 -0.176 4.643 2.733 -1.340 0.605 RESID 55 (T): 0.114 -0.473 ----- -0.231 0.768 -0.108 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 54 Average Difference: -0.358 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 52 Average Difference: 0.300 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.473 ppm Count: 53 Average Difference: -0.264 +/- 1.463 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 54 Average Difference: 0.035 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 52 Average Difference: 0.100 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 54 Average Difference: 0.055 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.640 128.640 117.162 11.478 RESID 2 (T): HA 4.125 4.125 4.116 0.009 RESID 2 (T): C 173.743 173.743 173.720 0.023 RESID 2 (T): CA 61.651 61.651 61.605 0.046 RESID 2 (T): CB 69.626 69.626 69.184 0.442 RESID 2 (T): H 7.994 7.994 7.604 0.390 RESID 3 (Y): N 124.112 124.112 121.987 2.125 RESID 3 (Y): HA 4.182 4.182 4.430 -0.248 RESID 3 (Y): C 175.675 175.675 175.399 0.276 RESID 3 (Y): CA 58.300 58.300 56.462 1.839 RESID 3 (Y): CB 38.518 38.518 38.675 -0.157 RESID 3 (Y): H 8.325 8.325 7.325 1.000 RESID 4 (K): N 122.769 122.769 120.877 1.892 RESID 4 (K): HA 3.883 3.883 4.315 -0.432 RESID 4 (K): C 175.923 175.923 176.454 -0.531 RESID 4 (K): CA 56.423 56.423 56.134 0.289 RESID 4 (K): CB 32.767 32.767 32.684 0.083 RESID 4 (K): H 8.027 8.027 8.391 -0.364 RESID 5 (L): N 122.314 122.314 124.719 -2.405 RESID 5 (L): HA 4.060 4.060 4.413 -0.353 RESID 5 (L): C 177.167 177.167 177.280 -0.113 RESID 5 (L): CA 55.289 55.289 55.149 0.140 RESID 5 (L): CB 42.015 42.015 40.431 1.584 RESID 5 (L): H 7.919 7.919 8.591 -0.672 RESID 6 (I): N 122.789 122.789 126.913 -4.124 RESID 6 (I): HA 3.865 3.865 3.925 -0.060 RESID 6 (I): C 176.231 176.231 175.663 0.568 RESID 6 (I): CA 61.390 61.390 62.127 -0.737 RESID 6 (I): CB 37.859 37.859 38.547 -0.688 RESID 6 (I): H 7.998 7.998 8.141 -0.143 RESID 7 (L): N 125.831 125.831 128.590 -2.759 RESID 7 (L): HA 4.180 4.180 4.671 -0.491 RESID 7 (L): C 177.079 177.079 176.807 0.272 RESID 7 (L): CA 55.056 55.056 53.517 1.539 RESID 7 (L): CB 42.718 42.718 42.789 -0.071 RESID 7 (L): H 8.099 8.099 8.062 0.037 RESID 8 (N): N 118.052 118.052 117.285 0.767 RESID 8 (N): HA 4.474 4.474 4.616 -0.142 RESID 8 (N): C 175.250 175.250 176.948 -1.698 RESID 8 (N): CA 52.483 52.483 53.883 -1.400 RESID 8 (N): CB 38.877 38.877 38.894 -0.017 RESID 8 (N): H 8.058 8.058 8.289 -0.231 RESID 9 (L): N 121.908 121.908 119.340 2.568 RESID 9 (L): HA 3.652 3.652 4.334 -0.682 RESID 9 (L): C 177.065 177.065 178.126 -1.061 RESID 9 (L): CA 58.524 58.524 57.827 0.697 RESID 9 (L): CB 41.950 41.950 41.807 0.143 RESID 9 (L): H 8.251 8.251 8.539 -0.288 RESID 10 (K): N 118.870 118.870 119.592 -0.722 RESID 10 (K): HA 3.660 3.660 3.839 -0.179 RESID 10 (K): C 178.689 178.689 178.379 0.310 RESID 10 (K): CA 59.800 59.800 60.321 -0.521 RESID 10 (K): CB 32.269 32.269 31.398 0.871 RESID 10 (K): H 7.940 7.940 8.605 -0.665 RESID 11 (Q): N 117.959 117.959 117.829 0.130 RESID 11 (Q): HA 3.897 3.897 3.981 -0.084 RESID 11 (Q): C 179.084 179.084 178.012 1.072 RESID 11 (Q): CA 59.185 59.185 58.663 0.522 RESID 11 (Q): CB 29.471 29.471 28.007 1.464 RESID 11 (Q): H 7.549 7.549 8.051 -0.502 RESID 12 (A): N 122.975 122.975 121.720 1.255 RESID 12 (A): HA 3.903 3.903 3.503 0.400 RESID 12 (A): C 179.596 179.596 178.534 1.062 RESID 12 (A): CA 55.423 55.423 54.414 1.009 RESID 12 (A): CB 18.216 18.216 18.132 0.084 RESID 12 (A): H 8.363 8.363 8.715 -0.352 RESID 13 (K): N 116.930 116.930 119.850 -2.920 RESID 13 (K): HA 3.337 3.337 4.006 -0.669 RESID 13 (K): C 177.621 177.621 178.455 -0.834 RESID 13 (K): CA 60.687 60.687 59.225 1.462 RESID 13 (K): CB 32.883 32.883 31.627 1.256 RESID 13 (K): H 8.097 8.097 7.437 0.660 RESID 14 (E): N 116.977 116.977 119.384 -2.407 RESID 14 (E): HA 3.714 3.714 4.095 -0.381 RESID 14 (E): C 180.065 180.065 178.515 1.550 RESID 14 (E): CA 59.584 59.584 58.821 0.763 RESID 14 (E): CB 29.189 29.189 29.106 0.083 RESID 14 (E): H 7.582 7.582 8.295 -0.713 RESID 15 (E): N 119.464 119.464 119.953 -0.489 RESID 15 (E): HA 3.909 3.909 3.766 0.143 RESID 15 (E): C 178.367 178.367 178.680 -0.313 RESID 15 (E): CA 58.599 58.599 59.177 -0.578 RESID 15 (E): CB 29.035 29.035 28.515 0.520 RESID 15 (E): H 8.313 8.313 7.401 0.912 RESID 16 (A): N 122.073 122.073 121.463 0.610 RESID 16 (A): HA 3.778 3.778 4.127 -0.349 RESID 16 (A): C 179.245 179.245 179.815 -0.570 RESID 16 (A): CA 55.332 55.332 54.964 0.368 RESID 16 (A): CB 18.756 18.756 18.455 0.301 RESID 16 (A): H 8.427 8.427 7.538 0.889 RESID 17 (I): N 117.151 117.151 119.883 -2.732 RESID 17 (I): HA 3.099 3.099 3.535 -0.436 RESID 17 (I): C 177.196 177.196 178.159 -0.963 RESID 17 (I): CA 65.069 65.069 65.831 -0.762 RESID 17 (I): CB 36.634 36.634 37.728 -1.094 RESID 17 (I): H 8.177 8.177 7.643 0.534 RESID 18 (K): N 119.317 119.317 119.533 -0.216 RESID 18 (K): HA 3.669 3.669 3.887 -0.218 RESID 18 (K): C 178.279 178.279 179.284 -1.005 RESID 18 (K): CA 59.975 59.975 60.321 -0.346 RESID 18 (K): CB 32.015 32.015 32.294 -0.279 RESID 18 (K): H 7.525 7.525 8.442 -0.917 RESID 19 (E): N 119.267 119.267 119.134 0.133 RESID 19 (E): HA 3.925 3.925 4.053 -0.128 RESID 19 (E): C 178.104 178.104 179.230 -1.126 RESID 19 (E): CA 58.905 58.905 59.008 -0.103 RESID 19 (E): CB 28.531 28.531 29.648 -1.117 RESID 19 (E): H 8.226 8.226 7.638 0.588 RESID 20 (L): N 120.447 120.447 120.446 0.001 RESID 20 (L): HA 3.923 3.923 4.157 -0.234 RESID 20 (L): C 179.991 179.991 179.216 0.775 RESID 20 (L): CA 58.102 58.102 58.021 0.081 RESID 20 (L): CB 40.825 40.825 42.158 -1.333 RESID 20 (L): H 8.018 8.018 8.617 -0.599 RESID 21 (V): N 124.479 124.479 118.454 6.025 RESID 21 (V): HA 3.818 3.818 3.780 0.038 RESID 21 (V): C 177.431 177.431 177.685 -0.254 RESID 21 (V): CA 66.379 66.379 66.261 0.118 RESID 21 (V): CB 31.987 31.987 31.854 0.133 RESID 21 (V): H 9.048 9.048 8.161 0.887 RESID 22 (D): N 121.941 121.941 118.721 3.220 RESID 22 (D): HA 3.944 3.944 4.511 -0.567 RESID 22 (D): C 179.713 179.713 175.770 3.943 RESID 22 (D): CA 57.116 57.116 55.608 1.508 RESID 22 (D): CB 39.500 39.500 41.530 -2.030 RESID 22 (D): H 8.077 8.077 7.707 0.370 RESID 23 (A): N 116.831 116.831 120.074 -3.243 RESID 23 (A): HA 4.180 4.180 4.599 -0.419 RESID 23 (A): C 177.855 177.855 177.261 0.594 RESID 23 (A): CA 52.301 52.301 51.068 1.233 RESID 23 (A): CB 18.990 18.990 21.451 -2.462 RESID 23 (A): H 6.897 6.897 7.162 -0.265 RESID 24 (G): N 107.830 107.830 110.031 -2.201 RESID 24 (G): C 174.665 174.665 174.286 0.379 RESID 24 (G): CA 45.811 45.811 45.775 0.036 RESID 24 (G): H 8.002 8.002 8.761 -0.759 RESID 25 (T): N 117.914 117.914 117.230 0.684 RESID 25 (T): HA 3.818 3.818 4.267 -0.449 RESID 25 (T): C 173.187 173.187 174.147 -0.960 RESID 25 (T): CA 64.001 64.001 62.630 1.371 RESID 25 (T): CB 69.674 69.674 70.164 -0.490 RESID 25 (T): H 7.784 7.784 8.342 -0.558 RESID 26 (A): N 128.480 128.480 122.339 6.141 RESID 26 (A): HA 3.997 3.997 4.433 -0.436 RESID 26 (A): C 177.884 177.884 177.227 0.657 RESID 26 (A): CA 53.109 53.109 52.185 0.924 RESID 26 (A): CB 18.868 18.868 20.586 -1.718 RESID 26 (A): H 8.749 8.749 7.984 0.765 RESID 27 (E): N 120.909 120.909 124.170 -3.261 RESID 27 (E): HA 2.239 2.239 3.522 -1.283 RESID 27 (E): C 178.631 178.631 177.400 1.231 RESID 27 (E): CA 57.838 57.838 59.195 -1.357 RESID 27 (E): CB 28.918 28.918 28.534 0.384 RESID 27 (E): H 8.150 8.150 8.809 -0.659 RESID 28 (K): N 117.447 117.447 117.765 -0.318 RESID 28 (K): HA 3.789 3.789 3.659 0.130 RESID 28 (K): C 177.211 177.211 178.556 -1.345 RESID 28 (K): CA 58.090 58.090 58.603 -0.513 RESID 28 (K): CB 30.996 30.996 30.928 0.068 RESID 28 (K): H 7.989 7.989 8.255 -0.266 RESID 29 (Y): N 116.462 116.462 118.731 -2.269 RESID 29 (Y): HA 4.387 4.387 4.087 0.300 RESID 29 (Y): C 177.313 177.313 178.201 -0.888 RESID 29 (Y): CA 59.358 59.358 60.602 -1.244 RESID 29 (Y): CB 38.456 38.456 37.403 1.054 RESID 29 (Y): H 7.273 7.273 7.260 0.013 RESID 30 (F): N 119.334 119.334 116.542 2.792 RESID 30 (F): HA 4.080 4.080 4.352 -0.272 RESID 30 (F): C 178.762 178.762 177.414 1.348 RESID 30 (F): CA 58.572 58.572 58.836 -0.264 RESID 30 (F): CB 42.121 42.121 37.628 4.493 RESID 30 (F): H 7.991 7.991 7.841 0.150 RESID 31 (K): N 118.612 118.612 120.903 -2.291 RESID 31 (K): HA 3.904 3.904 4.362 -0.458 RESID 31 (K): C 177.694 177.694 179.117 -1.423 RESID 31 (K): CA 58.620 58.620 59.085 -0.465 RESID 31 (K): CB 31.552 31.552 32.599 -1.047 RESID 31 (K): H 7.916 7.916 7.159 0.757 RESID 32 (L): N 117.737 117.737 120.305 -2.568 RESID 32 (L): HA 3.765 3.765 4.093 -0.328 RESID 32 (L): C 177.021 177.021 179.051 -2.030 RESID 32 (L): CA 57.341 57.341 57.714 -0.373 RESID 32 (L): CB 41.417 41.417 42.449 -1.032 RESID 32 (L): H 7.316 7.316 8.231 -0.915 RESID 33 (I): N 119.064 119.064 115.298 3.766 RESID 33 (I): HA 3.652 3.652 3.864 -0.212 RESID 33 (I): C 177.489 177.489 177.871 -0.382 RESID 33 (I): CA 61.785 61.785 64.153 -2.368 RESID 33 (I): CB 35.702 35.702 37.253 -1.551 RESID 33 (I): H 7.620 7.620 8.335 -0.715 RESID 34 (A): N 119.319 119.319 121.769 -2.450 RESID 34 (A): HA 3.780 3.780 3.985 -0.205 RESID 34 (A): C 179.128 179.128 178.486 0.642 RESID 34 (A): CA 54.852 54.852 54.938 -0.086 RESID 34 (A): CB 18.250 18.250 18.132 0.118 RESID 34 (A): H 7.594 7.594 7.786 -0.192 RESID 35 (N): N 112.212 112.212 116.897 -4.685 RESID 35 (N): HA 4.493 4.493 4.627 -0.134 RESID 35 (N): C 175.265 175.265 175.446 -0.181 RESID 35 (N): CA 52.596 52.596 53.546 -0.950 RESID 35 (N): CB 38.907 38.907 39.464 -0.557 RESID 35 (N): H 7.264 7.264 7.823 -0.559 RESID 36 (A): N 124.435 124.435 123.323 1.112 RESID 36 (A): HA 4.009 4.009 4.263 -0.254 RESID 36 (A): C 177.826 177.826 177.014 0.812 RESID 36 (A): CA 53.137 53.137 52.595 0.542 RESID 36 (A): CB 19.517 19.517 19.640 -0.123 RESID 36 (A): H 7.270 7.270 7.551 -0.281 RESID 37 (K): N 116.671 116.671 121.392 -4.721 RESID 37 (K): HA 4.173 4.173 4.409 -0.236 RESID 37 (K): C 176.772 176.772 176.002 0.770 RESID 37 (K): CA 56.537 56.537 56.146 0.391 RESID 37 (K): CB 34.899 34.899 32.348 2.551 RESID 37 (K): H 8.682 8.682 8.612 0.070 RESID 38 (T): N 106.220 106.220 109.613 -3.393 RESID 38 (T): HA 4.541 4.541 4.557 -0.016 RESID 38 (T): C 173.816 173.816 175.560 -1.744 RESID 38 (T): CA 58.209 58.209 59.960 -1.751 RESID 38 (T): CB 72.726 72.726 71.785 0.941 RESID 38 (T): H 7.232 7.232 7.420 -0.188 RESID 39 (V): N 122.896 122.896 122.664 0.232 RESID 39 (V): HA 2.878 2.878 3.979 -1.101 RESID 39 (V): C 176.655 176.655 177.130 -0.475 RESID 39 (V): CA 67.118 67.118 65.059 2.059 RESID 39 (V): CB 31.260 31.260 31.259 0.001 RESID 39 (V): H 8.835 8.835 8.737 0.098 RESID 40 (E): N 117.945 117.945 120.138 -2.193 RESID 40 (E): HA 3.782 3.782 4.155 -0.373 RESID 40 (E): C 179.362 179.362 179.033 0.329 RESID 40 (E): CA 59.924 59.924 59.625 0.299 RESID 40 (E): CB 28.256 28.256 28.762 -0.506 RESID 40 (E): H 8.735 8.735 9.029 -0.294 RESID 41 (G): N 108.576 108.576 107.923 0.653 RESID 41 (G): C 176.275 176.275 175.646 0.629 RESID 41 (G): CA 46.305 46.305 46.692 -0.387 RESID 41 (G): H 8.019 8.019 7.561 0.458 RESID 42 (V): N 122.823 122.823 122.454 0.369 RESID 42 (V): HA 3.743 3.743 3.774 -0.031 RESID 42 (V): C 177.211 177.211 177.828 -0.617 RESID 42 (V): CA 67.317 67.317 66.603 0.714 RESID 42 (V): CB 30.233 30.233 31.989 -1.756 RESID 42 (V): H 7.705 7.705 7.291 0.414 RESID 43 (W): N 119.439 119.439 118.522 0.917 RESID 43 (W): HA 4.312 4.312 4.392 -0.080 RESID 43 (W): C 178.879 178.879 178.720 0.159 RESID 43 (W): CA 59.233 59.233 61.484 -2.251 RESID 43 (W): CB 28.803 28.803 29.171 -0.368 RESID 43 (W): H 7.497 7.497 8.879 -1.382 RESID 44 (T): N 115.130 115.130 114.727 0.403 RESID 44 (T): HA 3.877 3.877 4.408 -0.531 RESID 44 (T): C 177.299 177.299 176.753 0.546 RESID 44 (T): CA 66.178 66.178 65.130 1.048 RESID 44 (T): CB 68.938 68.938 68.590 0.348 RESID 44 (T): H 8.278 8.278 7.646 0.632 RESID 45 (L): N 123.159 123.159 122.802 0.357 RESID 45 (L): HA 3.939 3.939 4.394 -0.455 RESID 45 (L): C 178.235 178.235 179.325 -1.090 RESID 45 (L): CA 57.647 57.647 57.746 -0.099 RESID 45 (L): CB 42.308 42.308 40.995 1.313 RESID 45 (L): H 7.835 7.835 7.843 -0.008 RESID 46 (K): N 119.348 119.348 119.436 -0.088 RESID 46 (K): HA 3.520 3.520 3.921 -0.401 RESID 46 (K): C 177.518 177.518 178.232 -0.714 RESID 46 (K): CA 60.558 60.558 59.965 0.592 RESID 46 (K): CB 30.225 30.225 31.971 -1.746 RESID 46 (K): H 8.521 8.521 8.205 0.316 RESID 47 (D): N 117.390 117.390 118.205 -0.815 RESID 47 (D): HA 3.736 3.736 4.425 -0.689 RESID 47 (D): C 178.689 178.689 178.499 0.190 RESID 47 (D): CA 57.139 57.139 57.536 -0.397 RESID 47 (D): CB 39.796 39.796 40.305 -0.509 RESID 47 (D): H 7.450 7.450 7.800 -0.350 RESID 48 (E): N 121.902 121.902 119.140 2.762 RESID 48 (E): HA 3.760 3.760 4.158 -0.398 RESID 48 (E): C 179.201 179.201 179.067 0.134 RESID 48 (E): CA 59.072 59.072 59.033 0.039 RESID 48 (E): CB 29.661 29.661 29.745 -0.084 RESID 48 (E): H 7.732 7.732 7.426 0.306 RESID 49 (I): N 120.605 120.605 119.085 1.520 RESID 49 (I): HA 3.580 3.580 3.964 -0.384 RESID 49 (I): C 178.704 178.704 177.475 1.229 RESID 49 (I): CA 64.001 64.001 63.415 0.586 RESID 49 (I): CB 37.963 37.963 37.191 0.772 RESID 49 (I): H 8.551 8.551 7.267 1.284 RESID 50 (K): N 119.061 119.061 117.257 1.804 RESID 50 (K): HA 3.709 3.709 4.030 -0.321 RESID 50 (K): C 177.753 177.753 178.891 -1.138 RESID 50 (K): CA 59.664 59.664 58.882 0.783 RESID 50 (K): CB 32.153 32.153 32.897 -0.744 RESID 50 (K): H 7.567 7.567 7.710 -0.143 RESID 51 (T): N 109.727 109.727 113.015 -3.288 RESID 51 (T): HA 4.148 4.148 4.193 -0.045 RESID 51 (T): C 175.440 175.440 176.229 -0.789 RESID 51 (T): CA 63.347 63.347 64.752 -1.405 RESID 51 (T): CB 69.707 69.707 69.390 0.317 RESID 51 (T): H 7.426 7.426 7.553 -0.127 RESID 52 (F): N 120.966 120.966 121.740 -0.774 RESID 52 (F): HA 4.508 4.508 4.763 -0.255 RESID 52 (F): C 176.816 176.816 175.904 0.912 RESID 52 (F): CA 56.960 56.960 57.780 -0.820 RESID 52 (F): CB 37.524 37.524 38.806 -1.282 RESID 52 (F): H 7.446 7.446 8.309 -0.863 RESID 53 (T): N 114.357 114.357 114.753 -0.396 RESID 53 (T): HA 4.223 4.223 3.627 0.596 RESID 53 (T): C 180.987 180.987 174.642 6.345 RESID 53 (T): CA 58.214 58.214 64.605 -6.391 RESID 53 (T): CB 70.157 70.157 68.730 1.427 RESID 53 (T): H 7.953 7.953 7.168 0.785 RESID 54 (V): N 122.097 122.097 117.065 5.032 RESID 54 (V): HA 4.102 4.102 3.988 0.114 RESID 54 (V): C 179.509 179.509 175.670 3.839 RESID 54 (V): CA 62.553 62.553 62.363 0.190 RESID 54 (V): CB 32.722 32.722 31.888 0.834 RESID 54 (V): H 8.045 8.045 7.686 0.359 RESID 55 (T): N 118.590 118.590 120.935 -2.345 RESID 55 (T): HA 4.235 4.235 4.500 -0.265 RESID 55 (T): CA 61.732 61.732 61.391 0.341 RESID 55 (T): CB 69.869 69.869 69.905 -0.036 RESID 55 (T): H 8.209 8.209 8.204 0.005 N HA C CA CB H RESID 3 (Y): 2.125 -0.248 0.276 1.839 -0.157 1.000 RESID 4 (K): 1.892 -0.432 -0.531 0.289 0.083 -0.364 RESID 5 (L): -2.405 -0.353 -0.113 0.140 1.584 -0.672 RESID 6 (I): -4.124 -0.060 0.568 -0.737 -0.688 -0.143 RESID 7 (L): -2.759 -0.491 0.272 1.539 -0.071 0.037 RESID 8 (N): 0.767 -0.142 -1.698 -1.400 -0.017 -0.231 RESID 9 (L): 2.568 -0.682 -1.061 0.697 0.143 -0.288 RESID 10 (K): -0.722 -0.179 0.310 -0.521 0.871 -0.665 RESID 11 (Q): 0.130 -0.084 1.072 0.522 1.464 -0.502 RESID 12 (A): 1.255 0.400 1.062 1.009 0.084 -0.352 RESID 13 (K): -2.920 -0.669 -0.834 1.462 1.256 0.660 RESID 14 (E): -2.407 -0.381 1.550 0.763 0.083 -0.713 RESID 15 (E): -0.489 0.143 -0.313 -0.578 0.520 0.912 RESID 16 (A): 0.610 -0.349 -0.570 0.368 0.301 0.889 RESID 17 (I): -2.732 -0.436 -0.963 -0.762 -1.094 0.534 RESID 18 (K): -0.216 -0.218 -1.005 -0.346 -0.279 -0.917 RESID 19 (E): 0.133 -0.128 -1.126 -0.103 -1.117 0.588 RESID 20 (L): 0.001 -0.234 0.775 0.081 -1.333 -0.599 RESID 21 (V): 6.025 0.038 -0.254 0.118 0.133 0.887 RESID 22 (D): 3.220 -0.567 3.943 1.508 -2.030 0.370 RESID 23 (A): -3.243 -0.419 0.594 1.233 -2.462 -0.265 RESID 24 (G): -2.201 ----- 0.379 0.036 ----- -0.759 RESID 25 (T): 0.684 -0.449 -0.960 1.371 -0.490 -0.558 RESID 26 (A): 6.141 -0.436 0.657 0.924 -1.718 0.765 RESID 27 (E): -3.261 -1.283 1.231 -1.357 0.384 -0.659 RESID 28 (K): -0.318 0.130 -1.345 -0.513 0.068 -0.266 RESID 29 (Y): -2.269 0.300 -0.888 -1.244 1.054 0.013 RESID 30 (F): 2.792 -0.272 1.348 -0.264 4.493 0.150 RESID 31 (K): -2.291 -0.458 -1.423 -0.465 -1.047 0.757 RESID 32 (L): -2.568 -0.328 -2.030 -0.373 -1.032 -0.915 RESID 33 (I): 3.766 -0.212 -0.382 -2.368 -1.551 -0.715 RESID 34 (A): -2.450 -0.205 0.642 -0.086 0.118 -0.192 RESID 35 (N): -4.685 -0.134 -0.181 -0.950 -0.557 -0.559 RESID 36 (A): 1.112 -0.254 0.812 0.542 -0.123 -0.281 RESID 37 (K): -4.721 -0.236 0.770 0.391 2.551 0.070 RESID 38 (T): -3.393 -0.016 -1.744 -1.751 0.941 -0.188 RESID 39 (V): 0.232 -1.101 -0.475 2.059 0.001 0.098 RESID 40 (E): -2.193 -0.373 0.329 0.299 -0.506 -0.294 RESID 41 (G): 0.653 ----- 0.629 -0.387 ----- 0.458 RESID 42 (V): 0.369 -0.031 -0.617 0.714 -1.756 0.414 RESID 43 (W): 0.917 -0.080 0.159 -2.251 -0.368 -1.382 RESID 44 (T): 0.403 -0.531 0.546 1.048 0.348 0.632 RESID 45 (L): 0.357 -0.455 -1.090 -0.099 1.313 -0.008 RESID 46 (K): -0.088 -0.401 -0.714 0.592 -1.746 0.316 RESID 47 (D): -0.815 -0.689 0.190 -0.397 -0.509 -0.350 RESID 48 (E): 2.762 -0.398 0.134 0.039 -0.084 0.306 RESID 49 (I): 1.520 -0.384 1.229 0.586 0.772 1.284 RESID 50 (K): 1.804 -0.321 -1.138 0.783 -0.744 -0.143 RESID 51 (T): -3.288 -0.045 -0.789 -1.405 0.317 -0.127 RESID 52 (F): -0.774 -0.255 0.912 -0.820 -1.282 -0.863 RESID 53 (T): -0.396 0.596 6.345 -6.391 1.427 0.785 RESID 54 (V): 5.032 0.114 3.839 0.190 0.834 0.359 RESID 55 (T): -2.345 -0.265 ----- 0.341 -0.036 0.005 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 54 Average Difference: 0.025 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 52 Average Difference: 0.268 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 53 Average Difference: -0.158 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 54 Average Difference: 0.075 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 52 Average Difference: 0.023 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 54 Average Difference: 0.024 +/- 0.595 ppm