For BMRB entry 25793: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.881 -0.178 RESID 2 (D): C 173.678 173.678 175.115 -1.437 RESID 2 (D): CA 51.357 51.357 54.314 -2.957 RESID 2 (D): CB 39.114 39.114 41.883 -2.769 RESID 3 (S): N 118.993 118.993 119.270 -0.277 RESID 3 (S): HA 4.237 4.237 4.403 -0.166 RESID 3 (S): C 173.240 173.240 175.139 -1.899 RESID 3 (S): CA 57.300 57.300 59.748 -2.448 RESID 3 (S): CB 60.653 60.653 64.520 -3.867 RESID 3 (S): H 8.745 8.745 8.781 -0.036 RESID 4 (N): N 122.369 122.369 120.024 2.345 RESID 4 (N): HA 4.576 4.576 4.852 -0.276 RESID 4 (N): C 176.101 176.101 176.412 -0.311 RESID 4 (N): CA 52.488 52.488 55.103 -2.615 RESID 4 (N): CB 33.507 33.507 38.911 -5.404 RESID 4 (N): H 8.865 8.865 8.800 0.065 RESID 5 (T): N 122.349 122.349 114.200 8.149 RESID 5 (T): HA 4.330 4.330 4.325 0.005 RESID 5 (T): C 174.576 174.576 175.333 -0.757 RESID 5 (T): CA 63.330 63.330 64.473 -1.143 RESID 5 (T): CB 66.155 66.155 68.726 -2.571 RESID 5 (T): H 8.200 8.200 8.017 0.183 RESID 6 (V): N 124.255 124.255 118.763 5.492 RESID 6 (V): HA 3.480 3.480 4.054 -0.575 RESID 6 (V): C 174.988 174.988 177.589 -2.601 RESID 6 (V): CA 64.919 64.919 64.080 0.839 RESID 6 (V): CB 28.699 28.699 32.305 -3.606 RESID 6 (V): H 7.590 7.590 7.476 0.114 RESID 7 (S): N 116.402 116.402 116.632 -0.230 RESID 7 (S): HA 4.459 4.459 4.293 0.166 RESID 7 (S): C 173.494 173.494 176.947 -3.453 RESID 7 (S): CA 59.174 59.174 62.478 -3.304 RESID 7 (S): CB 60.020 60.020 62.760 -2.740 RESID 7 (S): H 8.721 8.721 7.955 0.766 RESID 8 (S): N 116.463 116.463 116.168 0.295 RESID 8 (S): HA 3.745 3.745 4.384 -0.639 RESID 8 (S): C 171.540 171.540 176.076 -4.536 RESID 8 (S): CA 60.322 60.322 60.592 -0.270 RESID 8 (S): CB 60.785 60.785 63.118 -2.333 RESID 8 (S): H 8.213 8.213 7.768 0.445 RESID 9 (F): N 121.530 121.530 123.230 -1.700 RESID 9 (F): HA 4.405 4.405 4.519 -0.114 RESID 9 (F): C 174.481 174.481 177.051 -2.570 RESID 9 (F): CA 58.488 58.488 60.244 -1.756 RESID 9 (F): CB 36.397 36.397 39.524 -3.127 RESID 9 (F): H 7.387 7.387 7.318 0.069 RESID 10 (Q): N 119.460 119.460 119.948 -0.488 RESID 10 (Q): HA 3.516 3.516 3.902 -0.386 RESID 10 (Q): C 176.083 176.083 178.468 -2.385 RESID 10 (Q): CA 56.595 56.595 59.386 -2.791 RESID 10 (Q): CB 23.672 23.672 28.912 -5.240 RESID 10 (Q): H 8.335 8.335 8.240 0.095 RESID 11 (V): N 119.513 119.513 119.497 0.016 RESID 11 (V): HA 3.300 3.300 3.714 -0.414 RESID 11 (V): C 174.535 174.535 177.710 -3.175 RESID 11 (V): CA 65.180 65.180 67.375 -2.195 RESID 11 (V): CB 28.300 28.300 32.054 -3.755 RESID 11 (V): H 8.127 8.127 7.946 0.181 RESID 12 (D): N 120.959 120.959 121.026 -0.067 RESID 12 (D): HA 4.414 4.414 4.473 -0.059 RESID 12 (D): C 177.940 177.940 178.434 -0.494 RESID 12 (D): CA 55.349 55.349 58.153 -2.804 RESID 12 (D): CB 37.275 37.275 40.612 -3.337 RESID 12 (D): H 8.116 8.116 7.720 0.396 RESID 13 (C): N 119.479 119.479 118.053 1.426 RESID 13 (C): HA 4.015 4.015 4.152 -0.137 RESID 13 (C): C 175.349 175.349 176.797 -1.448 RESID 13 (C): CA 62.384 62.384 64.264 -1.880 RESID 13 (C): CB 23.610 23.610 27.297 -3.687 RESID 13 (C): H 8.448 8.448 7.932 0.516 RESID 14 (F): N 121.085 121.085 122.431 -1.346 RESID 14 (F): HA 4.460 4.460 4.324 0.136 RESID 14 (F): C 174.143 174.143 176.781 -2.638 RESID 14 (F): CA 59.902 59.902 61.178 -1.276 RESID 14 (F): CB 35.907 35.907 38.962 -3.055 RESID 14 (F): H 8.244 8.244 7.655 0.589 RESID 15 (L): N 118.069 118.069 119.442 -1.373 RESID 15 (L): HA 3.735 3.735 3.804 -0.069 RESID 15 (L): C 176.261 176.261 178.749 -2.488 RESID 15 (L): CA 55.494 55.494 58.830 -3.336 RESID 15 (L): CB 36.676 36.676 41.650 -4.974 RESID 15 (L): H 9.072 9.072 8.559 0.513 RESID 16 (W): N 120.587 120.587 120.493 0.094 RESID 16 (W): HA 3.660 3.660 4.246 -0.586 RESID 16 (W): C 173.925 173.925 177.705 -3.780 RESID 16 (W): CA 61.127 61.127 61.703 -0.576 RESID 16 (W): CB 26.247 26.247 29.424 -3.177 RESID 16 (W): H 8.142 8.142 8.468 -0.326 RESID 17 (H): N 117.927 117.927 118.636 -0.709 RESID 17 (H): HA 4.022 4.022 3.977 0.045 RESID 17 (H): C 173.650 173.650 176.815 -3.165 RESID 17 (H): CA 57.350 57.350 59.403 -2.053 RESID 17 (H): CB 25.231 25.231 29.794 -4.563 RESID 17 (H): H 7.697 7.697 7.565 0.132 RESID 18 (V): N 118.787 118.787 118.624 0.163 RESID 18 (V): HA 2.949 2.949 3.532 -0.583 RESID 18 (V): C 174.321 174.321 177.832 -3.511 RESID 18 (V): CA 64.400 64.400 65.250 -0.850 RESID 18 (V): CB 28.400 28.400 30.924 -2.524 RESID 18 (V): H 7.651 7.651 7.592 0.059 RESID 19 (R): N 118.108 118.108 119.473 -1.365 RESID 19 (R): HA 3.661 3.661 4.135 -0.474 RESID 19 (R): C 174.575 174.575 178.210 -3.635 RESID 19 (R): CA 57.558 57.558 59.524 -1.966 RESID 19 (R): CB 28.140 28.140 30.329 -2.189 RESID 19 (R): H 7.602 7.602 7.571 0.031 RESID 20 (K): N 121.889 121.889 119.262 2.627 RESID 20 (K): HA 3.530 3.530 3.996 -0.466 RESID 20 (K): C 174.970 174.970 178.666 -3.696 RESID 20 (K): CA 55.292 55.292 58.186 -2.894 RESID 20 (K): CB 28.420 28.420 31.317 -2.897 RESID 20 (K): H 8.304 8.304 8.102 0.202 RESID 21 (R): N 118.825 118.825 118.556 0.269 RESID 21 (R): HA 3.915 3.915 4.058 -0.143 RESID 21 (R): C 176.513 176.513 177.027 -0.514 RESID 21 (R): CA 55.003 55.003 58.246 -3.243 RESID 21 (R): CB 26.002 26.002 30.213 -4.211 RESID 21 (R): H 7.772 7.772 7.397 0.375 RESID 22 (F): N 120.501 120.501 119.436 1.065 RESID 22 (F): HA 3.899 3.899 4.322 -0.423 RESID 22 (F): C 173.880 173.880 176.049 -2.169 RESID 22 (F): CA 58.542 58.542 60.266 -1.724 RESID 22 (F): CB 35.961 35.961 39.548 -3.587 RESID 22 (F): H 7.799 7.799 7.484 0.315 RESID 23 (A): N 123.040 123.040 121.568 1.472 RESID 23 (A): HA 3.720 3.720 4.082 -0.362 RESID 23 (A): C 179.545 179.545 179.911 -0.366 RESID 23 (A): CA 51.750 51.750 54.834 -3.084 RESID 23 (A): CB 15.970 15.970 18.342 -2.372 RESID 23 (A): H 8.627 8.627 8.267 0.360 RESID 24 (D): N 121.514 121.514 117.560 3.954 RESID 24 (D): HA 4.323 4.323 4.497 -0.174 RESID 24 (D): C 175.020 175.020 177.141 -2.121 RESID 24 (D): CA 53.645 53.645 56.254 -2.609 RESID 24 (D): CB 37.158 37.158 40.739 -3.581 RESID 24 (D): H 8.846 8.846 7.869 0.977 RESID 25 (Q): N 118.127 118.127 117.354 0.773 RESID 25 (Q): HA 4.159 4.159 4.309 -0.150 RESID 25 (Q): C 171.680 171.680 174.863 -3.183 RESID 25 (Q): CA 53.101 53.101 55.532 -2.431 RESID 25 (Q): CB 25.351 25.351 29.912 -4.561 RESID 25 (Q): H 7.192 7.192 7.395 -0.203 RESID 26 (E): N 112.361 112.361 117.163 -4.802 RESID 26 (E): HA 3.906 3.906 3.875 0.031 RESID 26 (E): C 173.060 173.060 174.866 -1.806 RESID 26 (E): CA 54.352 54.352 57.123 -2.771 RESID 26 (E): CB 22.759 22.759 27.725 -4.966 RESID 26 (E): H 7.975 7.975 7.713 0.262 RESID 27 (L): N 115.873 115.873 121.063 -5.190 RESID 27 (L): HA 4.043 4.043 4.151 -0.108 RESID 27 (L): C 172.610 172.610 175.601 -2.991 RESID 27 (L): CA 50.921 50.921 54.003 -3.082 RESID 27 (L): CB 40.359 40.359 42.185 -1.826 RESID 27 (L): H 5.781 5.781 7.433 -1.652 RESID 28 (G): N 103.011 103.011 111.370 -8.359 RESID 28 (G): C 172.297 172.297 173.233 -0.936 RESID 28 (G): CA 41.348 41.348 43.952 -2.604 RESID 28 (G): H 7.785 7.785 8.120 -0.335 RESID 29 (D): N 122.671 122.671 119.487 3.184 RESID 29 (D): HA 4.720 4.720 4.784 -0.064 RESID 29 (D): C 172.137 172.137 177.873 -5.736 RESID 29 (D): CA 48.748 48.748 53.413 -4.665 RESID 29 (D): CB 38.519 38.519 41.715 -3.196 RESID 29 (D): H 7.515 7.515 8.278 -0.763 RESID 30 (A): N 119.757 119.757 123.226 -3.469 RESID 30 (A): HA 4.240 4.240 4.254 -0.014 RESID 30 (A): CA 54.400 54.400 55.205 -0.805 RESID 30 (A): CB 12.540 12.540 16.884 -4.344 RESID 30 (A): H 8.492 8.492 8.584 -0.092 RESID 31 (P): HA 4.361 4.361 4.492 -0.131 RESID 31 (P): C 175.699 175.699 177.963 -2.264 RESID 31 (P): CA 63.220 63.220 64.539 -1.319 RESID 31 (P): CB 28.336 28.336 31.311 -2.974 RESID 32 (F): N 119.824 119.824 118.287 1.537 RESID 32 (F): HA 3.885 3.885 4.298 -0.413 RESID 32 (F): C 176.949 176.949 177.270 -0.321 RESID 32 (F): CA 59.685 59.685 61.763 -2.078 RESID 32 (F): CB 36.778 36.778 39.335 -2.557 RESID 32 (F): H 7.949 7.949 7.696 0.253 RESID 33 (L): N 121.755 121.755 119.547 2.208 RESID 33 (L): HA 4.063 4.063 4.049 0.014 RESID 33 (L): C 176.490 176.490 178.711 -2.221 RESID 33 (L): CA 54.968 54.968 57.984 -3.017 RESID 33 (L): CB 38.335 38.335 41.952 -3.617 RESID 33 (L): H 8.386 8.386 7.794 0.592 RESID 34 (D): N 121.771 121.771 120.458 1.313 RESID 34 (D): HA 4.399 4.399 4.355 0.044 RESID 34 (D): C 176.196 176.196 178.633 -2.437 RESID 34 (D): CA 54.871 54.871 58.221 -3.350 RESID 34 (D): CB 38.471 38.471 40.701 -2.230 RESID 34 (D): H 8.252 8.252 7.618 0.634 RESID 35 (R): N 119.119 119.119 119.150 -0.031 RESID 35 (R): HA 3.818 3.818 3.947 -0.129 RESID 35 (R): C 175.752 175.752 178.526 -2.774 RESID 35 (R): CA 57.302 57.302 59.135 -1.833 RESID 35 (R): CB 27.486 27.486 30.269 -2.783 RESID 35 (R): H 8.197 8.197 7.889 0.308 RESID 36 (L): N 120.940 120.940 120.313 0.627 RESID 36 (L): HA 3.872 3.872 4.010 -0.138 RESID 36 (L): C 177.676 177.676 178.691 -1.015 RESID 36 (L): CA 55.818 55.818 58.251 -2.433 RESID 36 (L): CB 40.156 40.156 41.987 -1.831 RESID 36 (L): H 7.735 7.735 7.865 -0.130 RESID 37 (R): N 120.596 120.596 117.807 2.789 RESID 37 (R): HA 4.241 4.241 4.184 0.057 RESID 37 (R): C 174.571 174.571 179.157 -4.586 RESID 37 (R): CA 56.891 56.891 59.477 -2.586 RESID 37 (R): CB 27.936 27.936 29.906 -1.970 RESID 37 (R): H 8.006 8.006 7.627 0.379 RESID 38 (R): N 121.436 121.436 118.708 2.728 RESID 38 (R): HA 3.987 3.987 4.078 -0.091 RESID 38 (R): C 177.290 177.290 178.011 -0.721 RESID 38 (R): CA 57.131 57.131 59.022 -1.891 RESID 38 (R): CB 27.450 27.450 30.289 -2.839 RESID 38 (R): H 8.307 8.307 7.586 0.721 RESID 39 (D): N 120.034 120.034 117.954 2.080 RESID 39 (D): HA 4.529 4.529 4.689 -0.160 RESID 39 (D): C 174.864 174.864 178.252 -3.388 RESID 39 (D): CA 53.700 53.700 56.826 -3.126 RESID 39 (D): CB 37.158 37.158 41.407 -4.249 RESID 39 (D): H 8.737 8.737 7.698 1.039 RESID 40 (Q): N 121.853 121.853 119.954 1.899 RESID 40 (Q): HA 2.999 2.999 3.860 -0.861 RESID 40 (Q): C 175.010 175.010 178.272 -3.262 RESID 40 (Q): CA 56.747 56.747 59.300 -2.553 RESID 40 (Q): CB 25.196 25.196 28.901 -3.705 RESID 40 (Q): H 7.954 7.954 8.537 -0.583 RESID 41 (K): N 117.346 117.346 119.365 -2.019 RESID 41 (K): HA 3.914 3.914 4.070 -0.156 RESID 41 (K): C 177.117 177.117 179.239 -2.122 RESID 41 (K): CA 56.689 56.689 59.241 -2.552 RESID 41 (K): CB 29.446 29.446 32.098 -2.652 RESID 41 (K): H 7.014 7.014 7.547 -0.533 RESID 42 (S): N 115.844 115.844 116.205 -0.361 RESID 42 (S): HA 4.262 4.262 4.327 -0.065 RESID 42 (S): C 175.262 175.262 176.316 -1.054 RESID 42 (S): CA 58.256 58.256 60.990 -2.735 RESID 42 (S): CB 59.683 59.683 62.793 -3.110 RESID 42 (S): H 7.875 7.875 7.672 0.203 RESID 43 (L): N 123.254 123.254 122.385 0.869 RESID 43 (L): HA 4.082 4.082 4.005 0.077 RESID 43 (L): C 176.505 176.505 178.947 -2.442 RESID 43 (L): CA 55.621 55.621 58.306 -2.685 RESID 43 (L): CB 38.460 38.460 41.812 -3.352 RESID 43 (L): H 8.736 8.736 8.338 0.398 RESID 44 (R): N 118.877 118.877 117.895 0.982 RESID 44 (R): HA 4.011 4.011 4.002 0.009 RESID 44 (R): C 177.379 177.379 179.003 -1.624 RESID 44 (R): CA 56.911 56.911 59.491 -2.580 RESID 44 (R): CB 26.602 26.602 30.043 -3.441 RESID 44 (R): H 7.686 7.686 7.689 -0.003 RESID 45 (G): N 107.372 107.372 106.107 1.265 RESID 45 (G): C 173.935 173.935 175.766 -1.831 RESID 45 (G): CA 44.395 44.395 46.298 -1.903 RESID 45 (G): H 7.762 7.762 8.074 -0.312 RESID 46 (R): N 123.780 123.780 121.780 2.000 RESID 46 (R): HA 3.902 3.902 4.302 -0.400 RESID 46 (R): C 175.910 175.910 179.273 -3.363 RESID 46 (R): CA 56.375 56.375 58.143 -1.768 RESID 46 (R): CB 28.851 28.851 30.267 -1.415 RESID 46 (R): H 8.381 8.381 7.644 0.737 RESID 47 (G): N 107.330 107.330 108.391 -1.061 RESID 47 (G): C 173.406 173.406 175.456 -2.050 RESID 47 (G): CA 45.429 45.429 46.888 -1.459 RESID 47 (G): H 8.782 8.782 7.859 0.923 RESID 48 (S): N 116.214 116.214 117.166 -0.952 RESID 48 (S): HA 4.200 4.200 4.131 0.069 RESID 48 (S): C 174.824 174.824 177.027 -2.203 RESID 48 (S): CA 58.531 58.531 61.964 -3.433 RESID 48 (S): CB 59.837 59.837 62.900 -3.063 RESID 48 (S): H 7.737 7.737 7.642 0.095 RESID 49 (T): N 118.158 118.158 117.961 0.197 RESID 49 (T): HA 3.885 3.885 3.962 -0.077 RESID 49 (T): C 173.322 173.322 176.074 -2.752 RESID 49 (T): CA 63.385 63.385 64.893 -1.508 RESID 49 (T): CB 65.997 65.997 68.621 -2.624 RESID 49 (T): H 7.784 7.784 7.469 0.315 RESID 50 (L): N 118.727 118.727 120.487 -1.760 RESID 50 (L): HA 4.050 4.050 4.307 -0.257 RESID 50 (L): C 174.153 174.153 177.480 -3.327 RESID 50 (L): CA 52.580 52.580 54.987 -2.407 RESID 50 (L): CB 39.994 39.994 42.328 -2.334 RESID 50 (L): H 7.734 7.734 7.652 0.082 RESID 51 (G): N 108.894 108.894 107.496 1.398 RESID 51 (G): C 171.597 171.597 174.104 -2.507 RESID 51 (G): CA 43.400 43.400 45.353 -1.953 RESID 51 (G): H 7.698 7.698 7.694 0.004 RESID 52 (L): N 119.252 119.252 120.138 -0.886 RESID 52 (L): HA 4.638 4.638 4.565 0.073 RESID 52 (L): C 172.244 172.244 176.385 -4.141 RESID 52 (L): CA 50.261 50.261 54.111 -3.850 RESID 52 (L): CB 42.411 42.411 44.430 -2.019 RESID 52 (L): H 7.661 7.661 7.650 0.011 RESID 53 (D): N 121.433 121.433 124.506 -3.073 RESID 53 (D): HA 4.658 4.658 4.682 -0.024 RESID 53 (D): C 174.204 174.204 177.290 -3.086 RESID 53 (D): CA 50.435 50.435 55.134 -4.699 RESID 53 (D): CB 40.206 40.206 42.039 -1.833 RESID 53 (D): H 8.127 8.127 8.560 -0.433 RESID 54 (I): N 125.804 125.804 127.447 -1.643 RESID 54 (I): HA 3.797 3.797 3.727 0.070 RESID 54 (I): C 176.613 176.613 177.276 -0.663 RESID 54 (I): CA 62.133 62.133 64.355 -2.221 RESID 54 (I): CB 35.036 35.036 38.577 -3.541 RESID 54 (I): H 8.788 8.788 8.822 -0.034 RESID 55 (E): N 125.797 125.797 118.453 7.344 RESID 55 (E): HA 4.009 4.009 4.094 -0.085 RESID 55 (E): C 176.730 176.730 177.766 -1.036 RESID 55 (E): CA 57.998 57.998 59.198 -1.200 RESID 55 (E): CB 25.895 25.895 29.059 -3.164 RESID 55 (E): H 8.945 8.945 8.850 0.096 RESID 56 (T): N 117.286 117.286 112.942 4.344 RESID 56 (T): HA 3.817 3.817 4.212 -0.395 RESID 56 (T): C 174.617 174.617 175.108 -0.491 RESID 56 (T): CA 63.766 63.766 64.207 -0.441 RESID 56 (T): CB 65.452 65.452 68.991 -3.539 RESID 56 (T): H 8.240 8.240 7.848 0.392 RESID 57 (A): N 125.072 125.072 122.841 2.231 RESID 57 (A): HA 4.230 4.230 4.218 0.012 RESID 57 (A): C 176.346 176.346 179.547 -3.201 RESID 57 (A): CA 52.650 52.650 55.047 -2.397 RESID 57 (A): CB 17.400 17.400 18.189 -0.788 RESID 57 (A): H 8.121 8.121 8.367 -0.246 RESID 58 (T): N 115.752 115.752 113.516 2.236 RESID 58 (T): HA 3.632 3.632 4.112 -0.480 RESID 58 (T): C 172.862 172.862 176.346 -3.484 RESID 58 (T): CA 65.100 65.100 66.952 -1.852 RESID 58 (T): CB 66.100 66.100 68.923 -2.823 RESID 58 (T): H 8.381 8.381 8.073 0.308 RESID 59 (R): N 120.537 120.537 120.108 0.429 RESID 59 (R): HA 3.911 3.911 4.342 -0.431 RESID 59 (R): C 176.099 176.099 177.615 -1.516 RESID 59 (R): CA 56.616 56.616 58.913 -2.297 RESID 59 (R): CB 27.022 27.022 30.319 -3.297 RESID 59 (R): H 7.245 7.245 7.257 -0.012 RESID 60 (A): N 121.996 121.996 120.773 1.223 RESID 60 (A): HA 4.120 4.120 4.506 -0.386 RESID 60 (A): C 178.745 178.745 179.364 -0.619 RESID 60 (A): CA 52.000 52.000 53.363 -1.363 RESID 60 (A): CB 15.824 15.824 18.401 -2.577 RESID 60 (A): H 7.489 7.489 7.663 -0.174 RESID 61 (G): N 108.024 108.024 107.181 0.843 RESID 61 (G): C 171.515 171.515 175.236 -3.721 RESID 61 (G): CA 43.797 43.797 46.555 -2.758 RESID 61 (G): H 8.721 8.721 7.868 0.853 RESID 62 (K): N 123.393 123.393 121.376 2.017 RESID 62 (K): HA 1.780 1.780 2.617 -0.837 RESID 62 (K): C 174.612 174.612 178.331 -3.719 RESID 62 (K): CA 56.683 56.683 59.028 -2.345 RESID 62 (K): CB 29.920 29.920 31.953 -2.033 RESID 62 (K): H 7.683 7.683 7.376 0.307 RESID 63 (Q): N 114.582 114.582 116.843 -2.261 RESID 63 (Q): HA 3.920 3.920 3.982 -0.062 RESID 63 (Q): C 176.294 176.294 178.495 -2.201 RESID 63 (Q): CA 55.604 55.604 58.317 -2.713 RESID 63 (Q): CB 25.557 25.557 28.721 -3.163 RESID 63 (Q): H 6.637 6.637 7.506 -0.869 RESID 64 (I): N 119.051 119.051 116.886 2.165 RESID 64 (I): HA 3.571 3.571 3.908 -0.337 RESID 64 (I): C 175.402 175.402 176.876 -1.474 RESID 64 (I): CA 62.529 62.529 62.926 -0.397 RESID 64 (I): CB 36.198 36.198 38.516 -2.318 RESID 64 (I): H 7.092 7.092 7.487 -0.395 RESID 65 (V): N 118.800 118.800 119.676 -0.876 RESID 65 (V): HA 3.386 3.386 3.774 -0.388 RESID 65 (V): C 174.546 174.546 177.048 -2.502 RESID 65 (V): CA 64.500 64.500 65.204 -0.704 RESID 65 (V): CB 28.300 28.300 32.286 -3.986 RESID 65 (V): H 8.103 8.103 7.077 1.026 RESID 66 (E): N 118.966 118.966 120.181 -1.215 RESID 66 (E): HA 3.810 3.810 3.936 -0.126 RESID 66 (E): C 176.292 176.292 179.310 -3.018 RESID 66 (E): CA 57.618 57.618 59.867 -2.249 RESID 66 (E): CB 26.391 26.391 29.485 -3.094 RESID 66 (E): H 8.654 8.654 7.661 0.993 RESID 67 (R): N 118.499 118.499 117.333 1.166 RESID 67 (R): HA 3.990 3.990 4.034 -0.044 RESID 67 (R): C 176.039 176.039 179.071 -3.032 RESID 67 (R): CA 56.996 56.996 58.974 -1.978 RESID 67 (R): CB 26.783 26.783 29.915 -3.132 RESID 67 (R): H 7.270 7.270 8.064 -0.794 RESID 68 (I): N 120.031 120.031 114.891 5.140 RESID 68 (I): HA 3.721 3.721 4.073 -0.352 RESID 68 (I): C 176.061 176.061 176.873 -0.812 RESID 68 (I): CA 61.970 61.970 63.933 -1.963 RESID 68 (I): CB 35.254 35.254 37.477 -2.223 RESID 68 (I): H 7.569 7.569 7.910 -0.341 RESID 69 (L): N 118.859 118.859 120.030 -1.171 RESID 69 (L): HA 4.127 4.127 4.530 -0.403 RESID 69 (L): C 176.859 176.859 177.973 -1.114 RESID 69 (L): CA 54.525 54.525 56.760 -2.235 RESID 69 (L): CB 38.150 38.150 42.586 -4.436 RESID 69 (L): H 8.305 8.305 7.387 0.918 RESID 70 (K): N 119.685 119.685 117.323 2.362 RESID 70 (K): HA 4.098 4.098 4.227 -0.129 RESID 70 (K): C 175.484 175.484 178.147 -2.663 RESID 70 (K): CA 55.580 55.580 58.269 -2.689 RESID 70 (K): CB 29.700 29.700 32.391 -2.691 RESID 70 (K): H 7.748 7.748 7.427 0.321 RESID 71 (E): N 118.055 118.055 119.280 -1.225 RESID 71 (E): HA 4.175 4.175 4.319 -0.144 RESID 71 (E): C 174.094 174.094 177.607 -3.513 RESID 71 (E): CA 54.411 54.411 57.967 -3.556 RESID 71 (E): CB 27.038 27.038 29.973 -2.935 RESID 71 (E): H 7.644 7.644 7.953 -0.309 RESID 72 (E): N 118.922 118.922 118.390 0.532 RESID 72 (E): HA 4.164 4.164 4.079 0.085 RESID 72 (E): C 172.677 172.677 176.676 -3.999 RESID 72 (E): CA 53.047 53.047 58.433 -5.386 RESID 72 (E): CB 25.297 25.297 29.896 -4.599 RESID 72 (E): H 7.603 7.603 7.899 -0.296 N HA C CA CB H RESID 3 (S): -0.277 -0.166 -1.899 -2.448 -3.867 -0.036 RESID 4 (N): 2.345 -0.276 -0.311 -2.615 -5.404 0.065 RESID 5 (T): 8.149 0.005 -0.757 -1.143 -2.571 0.183 RESID 6 (V): 5.492 -0.575 -2.601 0.839 -3.606 0.114 RESID 7 (S): -0.230 0.166 -3.453 -3.304 -2.740 0.766 RESID 8 (S): 0.295 -0.639 -4.536 -0.270 -2.333 0.445 RESID 9 (F): -1.700 -0.114 -2.570 -1.756 -3.127 0.069 RESID 10 (Q): -0.488 -0.386 -2.385 -2.791 -5.240 0.095 RESID 11 (V): 0.016 -0.414 -3.175 -2.195 -3.755 0.181 RESID 12 (D): -0.067 -0.059 -0.494 -2.804 -3.337 0.396 RESID 13 (C): 1.426 -0.137 -1.448 -1.880 -3.687 0.516 RESID 14 (F): -1.346 0.136 -2.638 -1.276 -3.055 0.589 RESID 15 (L): -1.373 -0.069 -2.488 -3.336 -4.974 0.513 RESID 16 (W): 0.094 -0.586 -3.780 -0.576 -3.177 -0.326 RESID 17 (H): -0.709 0.045 -3.165 -2.053 -4.563 0.132 RESID 18 (V): 0.163 -0.583 -3.511 -0.850 -2.524 0.059 RESID 19 (R): -1.365 -0.474 -3.635 -1.966 -2.189 0.031 RESID 20 (K): 2.627 -0.466 -3.696 -2.894 -2.897 0.202 RESID 21 (R): 0.269 -0.143 -0.514 -3.243 -4.211 0.375 RESID 22 (F): 1.065 -0.423 -2.169 -1.724 -3.587 0.315 RESID 23 (A): 1.472 -0.362 -0.366 -3.084 -2.372 0.360 RESID 24 (D): 3.954 -0.174 -2.121 -2.609 -3.581 0.977 RESID 25 (Q): 0.773 -0.150 -3.183 -2.431 -4.561 -0.203 RESID 26 (E): -4.802 0.031 -1.806 -2.771 -4.966 0.262 RESID 27 (L): -5.190 -0.108 -2.991 -3.082 -1.826 -1.652 RESID 28 (G): -8.359 ----- -0.936 -2.604 ----- -0.335 RESID 29 (D): 3.184 -0.064 -5.736 -4.665 -3.196 -0.763 RESID 30 (A): -3.469 -0.014 ----- -0.805 -4.344 -0.092 RESID 31 (P): ----- -0.131 -2.264 -1.319 -2.974 ----- RESID 32 (F): 1.537 -0.413 -0.321 -2.078 -2.557 0.253 RESID 33 (L): 2.208 0.014 -2.221 -3.017 -3.617 0.592 RESID 34 (D): 1.313 0.044 -2.437 -3.350 -2.230 0.634 RESID 35 (R): -0.031 -0.129 -2.774 -1.833 -2.783 0.308 RESID 36 (L): 0.627 -0.138 -1.015 -2.433 -1.831 -0.130 RESID 37 (R): 2.789 0.057 -4.586 -2.586 -1.970 0.379 RESID 38 (R): 2.728 -0.091 -0.721 -1.891 -2.839 0.721 RESID 39 (D): 2.080 -0.160 -3.388 -3.126 -4.249 1.039 RESID 40 (Q): 1.899 -0.861 -3.262 -2.553 -3.705 -0.583 RESID 41 (K): -2.019 -0.156 -2.122 -2.552 -2.652 -0.533 RESID 42 (S): -0.361 -0.065 -1.054 -2.735 -3.110 0.203 RESID 43 (L): 0.869 0.077 -2.442 -2.685 -3.352 0.398 RESID 44 (R): 0.982 0.009 -1.624 -2.580 -3.441 -0.003 RESID 45 (G): 1.265 ----- -1.831 -1.903 ----- -0.312 RESID 46 (R): 2.000 -0.400 -3.363 -1.768 -1.415 0.737 RESID 47 (G): -1.061 ----- -2.050 -1.459 ----- 0.923 RESID 48 (S): -0.952 0.069 -2.203 -3.433 -3.063 0.095 RESID 49 (T): 0.197 -0.077 -2.752 -1.508 -2.624 0.315 RESID 50 (L): -1.760 -0.257 -3.327 -2.407 -2.334 0.082 RESID 51 (G): 1.398 ----- -2.507 -1.953 ----- 0.004 RESID 52 (L): -0.886 0.073 -4.141 -3.850 -2.019 0.011 RESID 53 (D): -3.073 -0.024 -3.086 -4.699 -1.833 -0.433 RESID 54 (I): -1.643 0.070 -0.663 -2.221 -3.541 -0.034 RESID 55 (E): 7.344 -0.085 -1.036 -1.200 -3.164 0.096 RESID 56 (T): 4.344 -0.395 -0.491 -0.441 -3.539 0.392 RESID 57 (A): 2.231 0.012 -3.201 -2.397 -0.788 -0.246 RESID 58 (T): 2.236 -0.480 -3.484 -1.852 -2.823 0.308 RESID 59 (R): 0.429 -0.431 -1.516 -2.297 -3.297 -0.012 RESID 60 (A): 1.223 -0.386 -0.619 -1.363 -2.577 -0.174 RESID 61 (G): 0.843 ----- -3.721 -2.758 ----- 0.853 RESID 62 (K): 2.017 -0.837 -3.719 -2.345 -2.033 0.307 RESID 63 (Q): -2.261 -0.062 -2.201 -2.713 -3.163 -0.869 RESID 64 (I): 2.165 -0.337 -1.474 -0.397 -2.318 -0.395 RESID 65 (V): -0.876 -0.388 -2.502 -0.704 -3.986 1.026 RESID 66 (E): -1.215 -0.126 -3.018 -2.249 -3.094 0.993 RESID 67 (R): 1.166 -0.044 -3.032 -1.978 -3.132 -0.794 RESID 68 (I): 5.140 -0.352 -0.812 -1.963 -2.223 -0.341 RESID 69 (L): -1.171 -0.403 -1.114 -2.235 -4.436 0.918 RESID 70 (K): 2.362 -0.129 -2.663 -2.689 -2.691 0.321 RESID 71 (E): -1.225 -0.144 -3.513 -3.556 -2.935 -0.309 RESID 72 (E): 0.532 0.085 -3.999 -5.386 -4.599 -0.296 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 69 Average Difference: -0.541 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 76 Average Difference: 0.172 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.657 ppm Count: 70 Average Difference: 2.372 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 2.501 ppm Count: 71 Average Difference: 2.278 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 3.277 ppm Count: 66 Average Difference: 3.142 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 69 Average Difference: -0.140 +/- 0.498 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.016 -0.313 RESID 2 (D): C 173.678 173.678 176.518 -2.840 RESID 2 (D): CA 51.357 51.357 54.416 -3.059 RESID 2 (D): CB 39.114 39.114 41.945 -2.831 RESID 3 (S): N 118.993 118.993 119.021 -0.028 RESID 3 (S): HA 4.237 4.237 3.913 0.324 RESID 3 (S): C 173.240 173.240 175.731 -2.491 RESID 3 (S): CA 57.300 57.300 61.752 -4.452 RESID 3 (S): CB 60.653 60.653 63.459 -2.806 RESID 3 (S): H 8.745 8.745 8.961 -0.216 RESID 4 (N): N 122.369 122.369 118.927 3.442 RESID 4 (N): HA 4.576 4.576 4.754 -0.178 RESID 4 (N): C 176.101 176.101 177.159 -1.058 RESID 4 (N): CA 52.488 52.488 55.333 -2.845 RESID 4 (N): CB 33.507 33.507 38.729 -5.222 RESID 4 (N): H 8.865 8.865 8.181 0.684 RESID 5 (T): N 122.349 122.349 115.301 7.048 RESID 5 (T): HA 4.330 4.330 4.321 0.009 RESID 5 (T): C 174.576 174.576 175.171 -0.595 RESID 5 (T): CA 63.330 63.330 64.779 -1.449 RESID 5 (T): CB 66.155 66.155 69.302 -3.147 RESID 5 (T): H 8.200 8.200 8.018 0.182 RESID 6 (V): N 124.255 124.255 119.236 5.019 RESID 6 (V): HA 3.480 3.480 4.211 -0.731 RESID 6 (V): C 174.988 174.988 177.268 -2.280 RESID 6 (V): CA 64.919 64.919 63.842 1.077 RESID 6 (V): CB 28.699 28.699 32.046 -3.347 RESID 6 (V): H 7.590 7.590 7.227 0.363 RESID 7 (S): N 116.402 116.402 117.084 -0.682 RESID 7 (S): HA 4.459 4.459 4.280 0.179 RESID 7 (S): C 173.494 173.494 176.913 -3.419 RESID 7 (S): CA 59.174 59.174 62.569 -3.395 RESID 7 (S): CB 60.020 60.020 62.805 -2.785 RESID 7 (S): H 8.721 8.721 8.183 0.538 RESID 8 (S): N 116.463 116.463 116.276 0.187 RESID 8 (S): HA 3.745 3.745 4.376 -0.631 RESID 8 (S): C 171.540 171.540 176.089 -4.549 RESID 8 (S): CA 60.322 60.322 61.205 -0.883 RESID 8 (S): CB 60.785 60.785 63.230 -2.445 RESID 8 (S): H 8.213 8.213 7.866 0.347 RESID 9 (F): N 121.530 121.530 123.189 -1.659 RESID 9 (F): HA 4.405 4.405 4.505 -0.100 RESID 9 (F): C 174.481 174.481 176.690 -2.209 RESID 9 (F): CA 58.488 58.488 60.284 -1.796 RESID 9 (F): CB 36.397 36.397 39.552 -3.155 RESID 9 (F): H 7.387 7.387 7.318 0.069 RESID 10 (Q): N 119.460 119.460 119.086 0.374 RESID 10 (Q): HA 3.516 3.516 3.837 -0.321 RESID 10 (Q): C 176.083 176.083 178.733 -2.650 RESID 10 (Q): CA 56.595 56.595 59.120 -2.525 RESID 10 (Q): CB 23.672 23.672 28.791 -5.119 RESID 10 (Q): H 8.335 8.335 8.095 0.240 RESID 11 (V): N 119.513 119.513 120.012 -0.499 RESID 11 (V): HA 3.300 3.300 3.773 -0.473 RESID 11 (V): C 174.535 174.535 177.173 -2.638 RESID 11 (V): CA 65.180 65.180 66.753 -1.573 RESID 11 (V): CB 28.300 28.300 31.509 -3.209 RESID 11 (V): H 8.127 8.127 8.129 -0.002 RESID 12 (D): N 120.959 120.959 120.923 0.036 RESID 12 (D): HA 4.414 4.414 4.480 -0.066 RESID 12 (D): C 177.940 177.940 178.628 -0.688 RESID 12 (D): CA 55.349 55.349 57.769 -2.420 RESID 12 (D): CB 37.275 37.275 40.672 -3.397 RESID 12 (D): H 8.116 8.116 7.766 0.350 RESID 13 (C): N 119.479 119.479 118.109 1.370 RESID 13 (C): HA 4.015 4.015 4.092 -0.077 RESID 13 (C): C 175.349 175.349 176.496 -1.147 RESID 13 (C): CA 62.384 62.384 63.482 -1.098 RESID 13 (C): CB 23.610 23.610 27.125 -3.515 RESID 13 (C): H 8.448 8.448 7.923 0.525 RESID 14 (F): N 121.085 121.085 121.752 -0.667 RESID 14 (F): HA 4.460 4.460 4.310 0.150 RESID 14 (F): C 174.143 174.143 177.036 -2.893 RESID 14 (F): CA 59.902 59.902 60.963 -1.061 RESID 14 (F): CB 35.907 35.907 38.948 -3.041 RESID 14 (F): H 8.244 8.244 7.581 0.663 RESID 15 (L): N 118.069 118.069 118.545 -0.476 RESID 15 (L): HA 3.735 3.735 3.775 -0.040 RESID 15 (L): C 176.261 176.261 178.764 -2.503 RESID 15 (L): CA 55.494 55.494 58.347 -2.853 RESID 15 (L): CB 36.676 36.676 41.578 -4.902 RESID 15 (L): H 9.072 9.072 8.296 0.776 RESID 16 (W): N 120.587 120.587 119.799 0.788 RESID 16 (W): HA 3.660 3.660 4.377 -0.717 RESID 16 (W): C 173.925 173.925 177.822 -3.897 RESID 16 (W): CA 61.127 61.127 61.575 -0.448 RESID 16 (W): CB 26.247 26.247 29.766 -3.519 RESID 16 (W): H 8.142 8.142 7.962 0.180 RESID 17 (H): N 117.927 117.927 118.816 -0.889 RESID 17 (H): HA 4.022 4.022 4.471 -0.449 RESID 17 (H): C 173.650 173.650 176.660 -3.010 RESID 17 (H): CA 57.350 57.350 59.432 -2.082 RESID 17 (H): CB 25.231 25.231 29.826 -4.595 RESID 17 (H): H 7.697 7.697 7.655 0.042 RESID 18 (V): N 118.787 118.787 119.135 -0.348 RESID 18 (V): HA 2.949 2.949 3.522 -0.573 RESID 18 (V): C 174.321 174.321 177.627 -3.306 RESID 18 (V): CA 64.400 64.400 65.786 -1.386 RESID 18 (V): CB 28.400 28.400 31.335 -2.935 RESID 18 (V): H 7.651 7.651 7.665 -0.014 RESID 19 (R): N 118.108 118.108 118.624 -0.516 RESID 19 (R): HA 3.661 3.661 4.053 -0.392 RESID 19 (R): C 174.575 174.575 178.316 -3.741 RESID 19 (R): CA 57.558 57.558 59.144 -1.586 RESID 19 (R): CB 28.140 28.140 29.787 -1.647 RESID 19 (R): H 7.602 7.602 7.549 0.053 RESID 20 (K): N 121.889 121.889 119.342 2.547 RESID 20 (K): HA 3.530 3.530 4.085 -0.555 RESID 20 (K): C 174.970 174.970 178.800 -3.830 RESID 20 (K): CA 55.292 55.292 58.016 -2.724 RESID 20 (K): CB 28.420 28.420 32.288 -3.868 RESID 20 (K): H 8.304 8.304 7.740 0.564 RESID 21 (R): N 118.825 118.825 118.285 0.540 RESID 21 (R): HA 3.915 3.915 4.111 -0.196 RESID 21 (R): C 176.513 176.513 177.314 -0.801 RESID 21 (R): CA 55.003 55.003 58.543 -3.540 RESID 21 (R): CB 26.002 26.002 30.192 -4.191 RESID 21 (R): H 7.772 7.772 7.550 0.222 RESID 22 (F): N 120.501 120.501 119.326 1.175 RESID 22 (F): HA 3.899 3.899 4.331 -0.432 RESID 22 (F): C 173.880 173.880 176.017 -2.137 RESID 22 (F): CA 58.542 58.542 60.220 -1.678 RESID 22 (F): CB 35.961 35.961 39.566 -3.605 RESID 22 (F): H 7.799 7.799 7.527 0.272 RESID 23 (A): N 123.040 123.040 121.689 1.351 RESID 23 (A): HA 3.720 3.720 4.067 -0.347 RESID 23 (A): C 179.545 179.545 179.905 -0.360 RESID 23 (A): CA 51.750 51.750 54.860 -3.110 RESID 23 (A): CB 15.970 15.970 18.359 -2.389 RESID 23 (A): H 8.627 8.627 8.064 0.563 RESID 24 (D): N 121.514 121.514 117.634 3.880 RESID 24 (D): HA 4.323 4.323 4.521 -0.198 RESID 24 (D): C 175.020 175.020 177.213 -2.193 RESID 24 (D): CA 53.645 53.645 56.328 -2.683 RESID 24 (D): CB 37.158 37.158 40.798 -3.640 RESID 24 (D): H 8.846 8.846 7.910 0.936 RESID 25 (Q): N 118.127 118.127 117.364 0.763 RESID 25 (Q): HA 4.159 4.159 4.329 -0.170 RESID 25 (Q): C 171.680 171.680 174.810 -3.130 RESID 25 (Q): CA 53.101 53.101 55.515 -2.414 RESID 25 (Q): CB 25.351 25.351 29.975 -4.624 RESID 25 (Q): H 7.192 7.192 7.464 -0.272 RESID 26 (E): N 112.361 112.361 117.648 -5.287 RESID 26 (E): HA 3.906 3.906 3.873 0.033 RESID 26 (E): C 173.060 173.060 174.805 -1.745 RESID 26 (E): CA 54.352 54.352 57.064 -2.712 RESID 26 (E): CB 22.759 22.759 27.675 -4.916 RESID 26 (E): H 7.975 7.975 7.725 0.250 RESID 27 (L): N 115.873 115.873 121.370 -5.497 RESID 27 (L): HA 4.043 4.043 4.180 -0.137 RESID 27 (L): C 172.610 172.610 175.696 -3.086 RESID 27 (L): CA 50.921 50.921 53.975 -3.054 RESID 27 (L): CB 40.359 40.359 42.326 -1.967 RESID 27 (L): H 5.781 5.781 7.394 -1.613 RESID 28 (G): N 103.011 103.011 111.607 -8.596 RESID 28 (G): C 172.297 172.297 173.238 -0.941 RESID 28 (G): CA 41.348 41.348 43.964 -2.616 RESID 28 (G): H 7.785 7.785 8.129 -0.344 RESID 29 (D): N 122.671 122.671 119.541 3.130 RESID 29 (D): HA 4.720 4.720 4.780 -0.060 RESID 29 (D): C 172.137 172.137 177.893 -5.756 RESID 29 (D): CA 48.748 48.748 53.400 -4.652 RESID 29 (D): CB 38.519 38.519 41.717 -3.198 RESID 29 (D): H 7.515 7.515 8.282 -0.767 RESID 30 (A): N 119.757 119.757 123.279 -3.522 RESID 30 (A): HA 4.240 4.240 4.243 -0.003 RESID 30 (A): CA 54.400 54.400 55.184 -0.784 RESID 30 (A): CB 12.540 12.540 16.896 -4.356 RESID 30 (A): H 8.492 8.492 8.581 -0.089 RESID 31 (P): HA 4.361 4.361 4.523 -0.162 RESID 31 (P): C 175.699 175.699 177.992 -2.293 RESID 31 (P): CA 63.220 63.220 64.502 -1.282 RESID 31 (P): CB 28.336 28.336 31.321 -2.985 RESID 32 (F): N 119.824 119.824 118.378 1.446 RESID 32 (F): HA 3.885 3.885 4.261 -0.376 RESID 32 (F): C 176.949 176.949 177.259 -0.310 RESID 32 (F): CA 59.685 59.685 61.868 -2.183 RESID 32 (F): CB 36.778 36.778 39.295 -2.517 RESID 32 (F): H 7.949 7.949 7.688 0.261 RESID 33 (L): N 121.755 121.755 119.377 2.378 RESID 33 (L): HA 4.063 4.063 4.022 0.041 RESID 33 (L): C 176.490 176.490 178.442 -1.952 RESID 33 (L): CA 54.968 54.968 58.206 -3.238 RESID 33 (L): CB 38.335 38.335 41.927 -3.592 RESID 33 (L): H 8.386 8.386 7.773 0.613 RESID 34 (D): N 121.771 121.771 119.999 1.772 RESID 34 (D): HA 4.399 4.399 4.313 0.086 RESID 34 (D): C 176.196 176.196 178.807 -2.611 RESID 34 (D): CA 54.871 54.871 58.055 -3.184 RESID 34 (D): CB 38.471 38.471 40.745 -2.274 RESID 34 (D): H 8.252 8.252 7.530 0.722 RESID 35 (R): N 119.119 119.119 119.100 0.019 RESID 35 (R): HA 3.818 3.818 3.971 -0.153 RESID 35 (R): C 175.752 175.752 178.828 -3.076 RESID 35 (R): CA 57.302 57.302 59.159 -1.857 RESID 35 (R): CB 27.486 27.486 30.181 -2.695 RESID 35 (R): H 8.197 8.197 7.893 0.304 RESID 36 (L): N 120.940 120.940 119.816 1.124 RESID 36 (L): HA 3.872 3.872 4.076 -0.204 RESID 36 (L): C 177.676 177.676 178.928 -1.252 RESID 36 (L): CA 55.818 55.818 58.148 -2.330 RESID 36 (L): CB 40.156 40.156 41.978 -1.822 RESID 36 (L): H 7.735 7.735 7.803 -0.068 RESID 37 (R): N 120.596 120.596 118.256 2.340 RESID 37 (R): HA 4.241 4.241 3.995 0.246 RESID 37 (R): C 174.571 174.571 178.816 -4.245 RESID 37 (R): CA 56.891 56.891 59.783 -2.892 RESID 37 (R): CB 27.936 27.936 29.922 -1.986 RESID 37 (R): H 8.006 8.006 7.670 0.336 RESID 38 (R): N 121.436 121.436 118.550 2.886 RESID 38 (R): HA 3.987 3.987 4.043 -0.056 RESID 38 (R): C 177.290 177.290 178.443 -1.153 RESID 38 (R): CA 57.131 57.131 59.011 -1.880 RESID 38 (R): CB 27.450 27.450 30.220 -2.769 RESID 38 (R): H 8.307 8.307 7.700 0.607 RESID 39 (D): N 120.034 120.034 117.939 2.095 RESID 39 (D): HA 4.529 4.529 4.622 -0.093 RESID 39 (D): C 174.864 174.864 177.872 -3.008 RESID 39 (D): CA 53.700 53.700 57.016 -3.316 RESID 39 (D): CB 37.158 37.158 41.261 -4.103 RESID 39 (D): H 8.737 8.737 7.816 0.921 RESID 40 (Q): N 121.853 121.853 120.392 1.461 RESID 40 (Q): HA 2.999 2.999 3.330 -0.331 RESID 40 (Q): C 175.010 175.010 177.745 -2.735 RESID 40 (Q): CA 56.747 56.747 58.990 -2.243 RESID 40 (Q): CB 25.196 25.196 28.578 -3.382 RESID 40 (Q): H 7.954 7.954 8.042 -0.088 RESID 41 (K): N 117.346 117.346 118.655 -1.309 RESID 41 (K): HA 3.914 3.914 4.028 -0.114 RESID 41 (K): C 177.117 177.117 179.337 -2.220 RESID 41 (K): CA 56.689 56.689 59.184 -2.495 RESID 41 (K): CB 29.446 29.446 31.992 -2.546 RESID 41 (K): H 7.014 7.014 7.536 -0.522 RESID 42 (S): N 115.844 115.844 116.220 -0.376 RESID 42 (S): HA 4.262 4.262 4.299 -0.037 RESID 42 (S): C 175.262 175.262 176.299 -1.037 RESID 42 (S): CA 58.256 58.256 60.857 -2.601 RESID 42 (S): CB 59.683 59.683 62.843 -3.159 RESID 42 (S): H 7.875 7.875 7.551 0.324 RESID 43 (L): N 123.254 123.254 122.318 0.936 RESID 43 (L): HA 4.082 4.082 4.097 -0.015 RESID 43 (L): C 176.505 176.505 179.161 -2.656 RESID 43 (L): CA 55.621 55.621 57.518 -1.897 RESID 43 (L): CB 38.460 38.460 41.193 -2.732 RESID 43 (L): H 8.736 8.736 8.297 0.439 RESID 44 (R): N 118.877 118.877 117.707 1.170 RESID 44 (R): HA 4.011 4.011 4.043 -0.032 RESID 44 (R): C 177.379 177.379 179.054 -1.675 RESID 44 (R): CA 56.911 56.911 59.468 -2.557 RESID 44 (R): CB 26.602 26.602 30.087 -3.486 RESID 44 (R): H 7.686 7.686 7.808 -0.122 RESID 45 (G): N 107.372 107.372 106.149 1.223 RESID 45 (G): C 173.935 173.935 175.764 -1.829 RESID 45 (G): CA 44.395 44.395 46.330 -1.935 RESID 45 (G): H 7.762 7.762 7.946 -0.184 RESID 46 (R): N 123.780 123.780 121.904 1.876 RESID 46 (R): HA 3.902 3.902 4.242 -0.340 RESID 46 (R): C 175.910 175.910 178.338 -2.428 RESID 46 (R): CA 56.375 56.375 58.316 -1.941 RESID 46 (R): CB 28.851 28.851 30.247 -1.396 RESID 46 (R): H 8.381 8.381 7.646 0.735 RESID 47 (G): N 107.330 107.330 107.008 0.322 RESID 47 (G): C 173.406 173.406 176.118 -2.712 RESID 47 (G): CA 45.429 45.429 46.751 -1.322 RESID 47 (G): H 8.782 8.782 7.771 1.011 RESID 48 (S): N 116.214 116.214 117.859 -1.645 RESID 48 (S): HA 4.200 4.200 4.143 0.057 RESID 48 (S): C 174.824 174.824 176.863 -2.039 RESID 48 (S): CA 58.531 58.531 61.618 -3.087 RESID 48 (S): CB 59.837 59.837 62.758 -2.921 RESID 48 (S): H 7.737 7.737 7.697 0.040 RESID 49 (T): N 118.158 118.158 118.236 -0.078 RESID 49 (T): HA 3.885 3.885 3.970 -0.085 RESID 49 (T): C 173.322 173.322 176.299 -2.977 RESID 49 (T): CA 63.385 63.385 65.004 -1.619 RESID 49 (T): CB 65.997 65.997 68.698 -2.701 RESID 49 (T): H 7.784 7.784 7.452 0.332 RESID 50 (L): N 118.727 118.727 120.324 -1.597 RESID 50 (L): HA 4.050 4.050 4.268 -0.218 RESID 50 (L): C 174.153 174.153 177.923 -3.770 RESID 50 (L): CA 52.580 52.580 55.138 -2.558 RESID 50 (L): CB 39.994 39.994 42.230 -2.236 RESID 50 (L): H 7.734 7.734 7.665 0.069 RESID 51 (G): N 108.894 108.894 106.781 2.113 RESID 51 (G): C 171.597 171.597 174.342 -2.745 RESID 51 (G): CA 43.400 43.400 45.538 -2.139 RESID 51 (G): H 7.698 7.698 7.705 -0.007 RESID 52 (L): N 119.252 119.252 121.199 -1.947 RESID 52 (L): HA 4.638 4.638 4.441 0.197 RESID 52 (L): C 172.244 172.244 176.339 -4.095 RESID 52 (L): CA 50.261 50.261 54.144 -3.883 RESID 52 (L): CB 42.411 42.411 41.984 0.427 RESID 52 (L): H 7.661 7.661 7.641 0.020 RESID 53 (D): N 121.433 121.433 125.309 -3.876 RESID 53 (D): HA 4.658 4.658 4.650 0.008 RESID 53 (D): C 174.204 174.204 177.320 -3.116 RESID 53 (D): CA 50.435 50.435 55.199 -4.764 RESID 53 (D): CB 40.206 40.206 41.971 -1.765 RESID 53 (D): H 8.127 8.127 8.559 -0.432 RESID 54 (I): N 125.804 125.804 127.095 -1.291 RESID 54 (I): HA 3.797 3.797 3.679 0.118 RESID 54 (I): C 176.613 176.613 177.113 -0.500 RESID 54 (I): CA 62.133 62.133 64.764 -2.631 RESID 54 (I): CB 35.036 35.036 38.508 -3.472 RESID 54 (I): H 8.788 8.788 8.717 0.071 RESID 55 (E): N 125.797 125.797 118.973 6.824 RESID 55 (E): HA 4.009 4.009 3.946 0.063 RESID 55 (E): C 176.730 176.730 179.291 -2.561 RESID 55 (E): CA 57.998 57.998 59.880 -1.882 RESID 55 (E): CB 25.895 25.895 28.978 -3.083 RESID 55 (E): H 8.945 8.945 8.671 0.274 RESID 56 (T): N 117.286 117.286 114.664 2.622 RESID 56 (T): HA 3.817 3.817 4.035 -0.218 RESID 56 (T): C 174.617 174.617 175.814 -1.197 RESID 56 (T): CA 63.766 63.766 65.443 -1.677 RESID 56 (T): CB 65.452 65.452 68.414 -2.962 RESID 56 (T): H 8.240 8.240 8.153 0.087 RESID 57 (A): N 125.072 125.072 123.101 1.971 RESID 57 (A): HA 4.230 4.230 4.146 0.084 RESID 57 (A): C 176.346 176.346 179.163 -2.817 RESID 57 (A): CA 52.650 52.650 55.006 -2.356 RESID 57 (A): CB 17.400 17.400 18.508 -1.108 RESID 57 (A): H 8.121 8.121 8.147 -0.026 RESID 58 (T): N 115.752 115.752 110.580 5.172 RESID 58 (T): HA 3.632 3.632 4.134 -0.502 RESID 58 (T): C 172.862 172.862 176.168 -3.306 RESID 58 (T): CA 65.100 65.100 65.563 -0.463 RESID 58 (T): CB 66.100 66.100 68.713 -2.614 RESID 58 (T): H 8.381 8.381 8.503 -0.122 RESID 59 (R): N 120.537 120.537 121.110 -0.573 RESID 59 (R): HA 3.911 3.911 4.293 -0.382 RESID 59 (R): C 176.099 176.099 177.945 -1.846 RESID 59 (R): CA 56.616 56.616 58.821 -2.205 RESID 59 (R): CB 27.022 27.022 30.443 -3.421 RESID 59 (R): H 7.245 7.245 7.321 -0.076 RESID 60 (A): N 121.996 121.996 122.875 -0.879 RESID 60 (A): HA 4.120 4.120 4.200 -0.080 RESID 60 (A): C 178.745 178.745 179.435 -0.690 RESID 60 (A): CA 52.000 52.000 54.881 -2.881 RESID 60 (A): CB 15.824 15.824 18.553 -2.729 RESID 60 (A): H 7.489 7.489 8.176 -0.687 RESID 61 (G): N 108.024 108.024 105.153 2.871 RESID 61 (G): C 171.515 171.515 175.388 -3.873 RESID 61 (G): CA 43.797 43.797 46.344 -2.547 RESID 61 (G): H 8.721 8.721 8.378 0.343 RESID 62 (K): N 123.393 123.393 121.906 1.487 RESID 62 (K): HA 1.780 1.780 2.481 -0.701 RESID 62 (K): C 174.612 174.612 178.433 -3.821 RESID 62 (K): CA 56.683 56.683 59.163 -2.480 RESID 62 (K): CB 29.920 29.920 32.017 -2.097 RESID 62 (K): H 7.683 7.683 7.410 0.273 RESID 63 (Q): N 114.582 114.582 116.513 -1.931 RESID 63 (Q): HA 3.920 3.920 3.968 -0.048 RESID 63 (Q): C 176.294 176.294 178.545 -2.251 RESID 63 (Q): CA 55.604 55.604 58.297 -2.693 RESID 63 (Q): CB 25.557 25.557 28.761 -3.204 RESID 63 (Q): H 6.637 6.637 7.404 -0.767 RESID 64 (I): N 119.051 119.051 120.502 -1.451 RESID 64 (I): HA 3.571 3.571 3.524 0.047 RESID 64 (I): C 175.402 175.402 178.005 -2.603 RESID 64 (I): CA 62.529 62.529 65.538 -3.009 RESID 64 (I): CB 36.198 36.198 37.856 -1.658 RESID 64 (I): H 7.092 7.092 7.186 -0.094 RESID 65 (V): N 118.800 118.800 119.130 -0.330 RESID 65 (V): HA 3.386 3.386 3.451 -0.065 RESID 65 (V): C 174.546 174.546 177.819 -3.273 RESID 65 (V): CA 64.500 64.500 66.727 -2.227 RESID 65 (V): CB 28.300 28.300 31.230 -2.930 RESID 65 (V): H 8.103 8.103 7.865 0.238 RESID 66 (E): N 118.966 118.966 118.668 0.298 RESID 66 (E): HA 3.810 3.810 3.957 -0.147 RESID 66 (E): C 176.292 176.292 179.256 -2.964 RESID 66 (E): CA 57.618 57.618 59.298 -1.680 RESID 66 (E): CB 26.391 26.391 29.294 -2.904 RESID 66 (E): H 8.654 8.654 7.477 1.177 RESID 67 (R): N 118.499 118.499 118.685 -0.186 RESID 67 (R): HA 3.990 3.990 4.032 -0.042 RESID 67 (R): C 176.039 176.039 179.291 -3.252 RESID 67 (R): CA 56.996 56.996 58.903 -1.907 RESID 67 (R): CB 26.783 26.783 30.208 -3.425 RESID 67 (R): H 7.270 7.270 7.770 -0.500 RESID 68 (I): N 120.031 120.031 115.595 4.436 RESID 68 (I): HA 3.721 3.721 4.046 -0.325 RESID 68 (I): C 176.061 176.061 177.003 -0.942 RESID 68 (I): CA 61.970 61.970 64.399 -2.429 RESID 68 (I): CB 35.254 35.254 37.710 -2.456 RESID 68 (I): H 7.569 7.569 8.558 -0.989 RESID 69 (L): N 118.859 118.859 121.400 -2.541 RESID 69 (L): HA 4.127 4.127 4.817 -0.690 RESID 69 (L): C 176.859 176.859 178.889 -2.030 RESID 69 (L): CA 54.525 54.525 55.252 -0.727 RESID 69 (L): CB 38.150 38.150 41.618 -3.468 RESID 69 (L): H 8.305 8.305 7.448 0.857 RESID 70 (K): N 119.685 119.685 118.812 0.873 RESID 70 (K): HA 4.098 4.098 4.196 -0.098 RESID 70 (K): C 175.484 175.484 178.153 -2.669 RESID 70 (K): CA 55.580 55.580 58.828 -3.248 RESID 70 (K): CB 29.700 29.700 32.258 -2.558 RESID 70 (K): H 7.748 7.748 7.649 0.099 RESID 71 (E): N 118.055 118.055 118.779 -0.724 RESID 71 (E): HA 4.175 4.175 4.317 -0.142 RESID 71 (E): C 174.094 174.094 176.488 -2.394 RESID 71 (E): CA 54.411 54.411 57.825 -3.414 RESID 71 (E): CB 27.038 27.038 31.272 -4.234 RESID 71 (E): H 7.644 7.644 7.970 -0.326 RESID 72 (E): N 118.922 118.922 118.635 0.287 RESID 72 (E): HA 4.164 4.164 4.630 -0.466 RESID 72 (E): C 172.677 172.677 174.913 -2.236 RESID 72 (E): CA 53.047 53.047 55.904 -2.857 RESID 72 (E): CB 25.297 25.297 32.838 -7.541 RESID 72 (E): H 7.603 7.603 7.782 -0.179 N HA C CA CB H RESID 3 (S): -0.028 0.324 -2.491 -4.452 -2.806 -0.216 RESID 4 (N): 3.442 -0.178 -1.058 -2.845 -5.222 0.684 RESID 5 (T): 7.048 0.009 -0.595 -1.449 -3.147 0.182 RESID 6 (V): 5.019 -0.731 -2.280 1.077 -3.347 0.363 RESID 7 (S): -0.682 0.179 -3.419 -3.395 -2.785 0.538 RESID 8 (S): 0.187 -0.631 -4.549 -0.883 -2.445 0.347 RESID 9 (F): -1.659 -0.100 -2.209 -1.796 -3.155 0.069 RESID 10 (Q): 0.374 -0.321 -2.650 -2.525 -5.119 0.240 RESID 11 (V): -0.499 -0.473 -2.638 -1.573 -3.209 -0.002 RESID 12 (D): 0.036 -0.066 -0.688 -2.420 -3.397 0.350 RESID 13 (C): 1.370 -0.077 -1.147 -1.098 -3.515 0.525 RESID 14 (F): -0.667 0.150 -2.893 -1.061 -3.041 0.663 RESID 15 (L): -0.476 -0.040 -2.503 -2.853 -4.902 0.776 RESID 16 (W): 0.788 -0.717 -3.897 -0.448 -3.519 0.180 RESID 17 (H): -0.889 -0.449 -3.010 -2.082 -4.595 0.042 RESID 18 (V): -0.348 -0.573 -3.306 -1.386 -2.935 -0.014 RESID 19 (R): -0.516 -0.392 -3.741 -1.586 -1.647 0.053 RESID 20 (K): 2.547 -0.555 -3.830 -2.724 -3.868 0.564 RESID 21 (R): 0.540 -0.196 -0.801 -3.540 -4.191 0.222 RESID 22 (F): 1.175 -0.432 -2.137 -1.678 -3.605 0.272 RESID 23 (A): 1.351 -0.347 -0.360 -3.110 -2.389 0.563 RESID 24 (D): 3.880 -0.198 -2.193 -2.683 -3.640 0.936 RESID 25 (Q): 0.763 -0.170 -3.130 -2.414 -4.624 -0.272 RESID 26 (E): -5.287 0.033 -1.745 -2.712 -4.916 0.250 RESID 27 (L): -5.497 -0.137 -3.086 -3.054 -1.967 -1.613 RESID 28 (G): -8.596 ----- -0.941 -2.616 ----- -0.344 RESID 29 (D): 3.130 -0.060 -5.756 -4.652 -3.198 -0.767 RESID 30 (A): -3.522 -0.003 ----- -0.784 -4.356 -0.089 RESID 31 (P): ----- -0.162 -2.293 -1.282 -2.985 ----- RESID 32 (F): 1.446 -0.376 -0.310 -2.183 -2.517 0.261 RESID 33 (L): 2.378 0.041 -1.952 -3.238 -3.592 0.613 RESID 34 (D): 1.772 0.086 -2.611 -3.184 -2.274 0.722 RESID 35 (R): 0.019 -0.153 -3.076 -1.857 -2.695 0.304 RESID 36 (L): 1.124 -0.204 -1.252 -2.330 -1.822 -0.068 RESID 37 (R): 2.340 0.246 -4.245 -2.892 -1.986 0.336 RESID 38 (R): 2.886 -0.056 -1.153 -1.880 -2.769 0.607 RESID 39 (D): 2.095 -0.093 -3.008 -3.316 -4.103 0.921 RESID 40 (Q): 1.461 -0.331 -2.735 -2.243 -3.382 -0.088 RESID 41 (K): -1.309 -0.114 -2.220 -2.495 -2.546 -0.522 RESID 42 (S): -0.376 -0.037 -1.037 -2.601 -3.159 0.324 RESID 43 (L): 0.936 -0.015 -2.656 -1.897 -2.732 0.439 RESID 44 (R): 1.170 -0.032 -1.675 -2.557 -3.486 -0.122 RESID 45 (G): 1.223 ----- -1.829 -1.935 ----- -0.184 RESID 46 (R): 1.876 -0.340 -2.428 -1.941 -1.396 0.735 RESID 47 (G): 0.322 ----- -2.712 -1.322 ----- 1.011 RESID 48 (S): -1.645 0.057 -2.039 -3.087 -2.921 0.040 RESID 49 (T): -0.078 -0.085 -2.977 -1.619 -2.701 0.332 RESID 50 (L): -1.597 -0.218 -3.770 -2.558 -2.236 0.069 RESID 51 (G): 2.113 ----- -2.745 -2.139 ----- -0.007 RESID 52 (L): -1.947 0.197 -4.095 -3.883 0.427 0.020 RESID 53 (D): -3.876 0.008 -3.116 -4.764 -1.765 -0.432 RESID 54 (I): -1.291 0.118 -0.500 -2.631 -3.472 0.071 RESID 55 (E): 6.824 0.063 -2.561 -1.882 -3.083 0.274 RESID 56 (T): 2.622 -0.218 -1.197 -1.677 -2.962 0.087 RESID 57 (A): 1.971 0.084 -2.817 -2.356 -1.108 -0.026 RESID 58 (T): 5.172 -0.502 -3.306 -0.463 -2.614 -0.122 RESID 59 (R): -0.573 -0.382 -1.846 -2.205 -3.421 -0.076 RESID 60 (A): -0.879 -0.080 -0.690 -2.881 -2.729 -0.687 RESID 61 (G): 2.871 ----- -3.873 -2.547 ----- 0.343 RESID 62 (K): 1.487 -0.701 -3.821 -2.480 -2.097 0.273 RESID 63 (Q): -1.931 -0.048 -2.251 -2.693 -3.204 -0.767 RESID 64 (I): -1.451 0.047 -2.603 -3.009 -1.658 -0.094 RESID 65 (V): -0.330 -0.065 -3.273 -2.227 -2.930 0.238 RESID 66 (E): 0.298 -0.147 -2.964 -1.680 -2.904 1.177 RESID 67 (R): -0.186 -0.042 -3.252 -1.907 -3.425 -0.500 RESID 68 (I): 4.436 -0.325 -0.942 -2.429 -2.456 -0.989 RESID 69 (L): -2.541 -0.690 -2.030 -0.727 -3.468 0.857 RESID 70 (K): 0.873 -0.098 -2.669 -3.248 -2.558 0.099 RESID 71 (E): -0.724 -0.142 -2.394 -3.414 -4.234 -0.326 RESID 72 (E): 0.287 -0.466 -2.236 -2.857 -7.541 -0.179 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 69 Average Difference: -0.467 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 76 Average Difference: 0.153 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.675 ppm Count: 70 Average Difference: 2.444 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 2.512 ppm Count: 71 Average Difference: 2.314 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 3.300 ppm Count: 66 Average Difference: 3.104 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 69 Average Difference: -0.137 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.880 -0.177 RESID 2 (D): C 173.678 173.678 176.343 -2.665 RESID 2 (D): CA 51.357 51.357 53.570 -2.213 RESID 2 (D): CB 39.114 39.114 42.804 -3.690 RESID 3 (S): N 118.993 118.993 116.605 2.388 RESID 3 (S): HA 4.237 4.237 4.436 -0.199 RESID 3 (S): C 173.240 173.240 175.465 -2.225 RESID 3 (S): CA 57.300 57.300 59.508 -2.208 RESID 3 (S): CB 60.653 60.653 63.590 -2.937 RESID 3 (S): H 8.745 8.745 8.640 0.105 RESID 4 (N): N 122.369 122.369 120.004 2.365 RESID 4 (N): HA 4.576 4.576 4.721 -0.145 RESID 4 (N): C 176.101 176.101 176.711 -0.610 RESID 4 (N): CA 52.488 52.488 55.304 -2.816 RESID 4 (N): CB 33.507 33.507 38.418 -4.911 RESID 4 (N): H 8.865 8.865 8.503 0.362 RESID 5 (T): N 122.349 122.349 116.069 6.280 RESID 5 (T): HA 4.330 4.330 4.267 0.063 RESID 5 (T): C 174.576 174.576 175.203 -0.627 RESID 5 (T): CA 63.330 63.330 65.338 -2.008 RESID 5 (T): CB 66.155 66.155 69.211 -3.056 RESID 5 (T): H 8.200 8.200 7.494 0.706 RESID 6 (V): N 124.255 124.255 120.265 3.990 RESID 6 (V): HA 3.480 3.480 4.033 -0.553 RESID 6 (V): C 174.988 174.988 177.385 -2.397 RESID 6 (V): CA 64.919 64.919 65.186 -0.267 RESID 6 (V): CB 28.699 28.699 31.859 -3.160 RESID 6 (V): H 7.590 7.590 7.180 0.410 RESID 7 (S): N 116.402 116.402 115.420 0.982 RESID 7 (S): HA 4.459 4.459 4.269 0.191 RESID 7 (S): C 173.494 173.494 176.616 -3.122 RESID 7 (S): CA 59.174 59.174 61.763 -2.589 RESID 7 (S): CB 60.020 60.020 62.832 -2.812 RESID 7 (S): H 8.721 8.721 7.859 0.862 RESID 8 (S): N 116.463 116.463 116.330 0.133 RESID 8 (S): HA 3.745 3.745 4.367 -0.622 RESID 8 (S): C 171.540 171.540 176.348 -4.808 RESID 8 (S): CA 60.322 60.322 61.419 -1.097 RESID 8 (S): CB 60.785 60.785 63.314 -2.529 RESID 8 (S): H 8.213 8.213 7.794 0.419 RESID 9 (F): N 121.530 121.530 123.490 -1.960 RESID 9 (F): HA 4.405 4.405 4.514 -0.109 RESID 9 (F): C 174.481 174.481 176.516 -2.035 RESID 9 (F): CA 58.488 58.488 60.150 -1.662 RESID 9 (F): CB 36.397 36.397 39.527 -3.130 RESID 9 (F): H 7.387 7.387 7.343 0.044 RESID 10 (Q): N 119.460 119.460 119.341 0.119 RESID 10 (Q): HA 3.516 3.516 3.896 -0.380 RESID 10 (Q): C 176.083 176.083 178.706 -2.623 RESID 10 (Q): CA 56.595 56.595 59.082 -2.487 RESID 10 (Q): CB 23.672 23.672 28.738 -5.066 RESID 10 (Q): H 8.335 8.335 7.892 0.443 RESID 11 (V): N 119.513 119.513 120.074 -0.561 RESID 11 (V): HA 3.300 3.300 3.836 -0.536 RESID 11 (V): C 174.535 174.535 177.604 -3.069 RESID 11 (V): CA 65.180 65.180 65.075 0.105 RESID 11 (V): CB 28.300 28.300 31.389 -3.088 RESID 11 (V): H 8.127 8.127 8.079 0.048 RESID 12 (D): N 120.959 120.959 121.341 -0.382 RESID 12 (D): HA 4.414 4.414 4.484 -0.070 RESID 12 (D): C 177.940 177.940 178.567 -0.627 RESID 12 (D): CA 55.349 55.349 58.221 -2.872 RESID 12 (D): CB 37.275 37.275 40.596 -3.321 RESID 12 (D): H 8.116 8.116 7.760 0.356 RESID 13 (C): N 119.479 119.479 118.302 1.177 RESID 13 (C): HA 4.015 4.015 4.107 -0.092 RESID 13 (C): C 175.349 175.349 176.374 -1.025 RESID 13 (C): CA 62.384 62.384 63.873 -1.489 RESID 13 (C): CB 23.610 23.610 27.247 -3.638 RESID 13 (C): H 8.448 8.448 7.769 0.679 RESID 14 (F): N 121.085 121.085 121.677 -0.592 RESID 14 (F): HA 4.460 4.460 4.246 0.214 RESID 14 (F): C 174.143 174.143 176.886 -2.743 RESID 14 (F): CA 59.902 59.902 61.143 -1.241 RESID 14 (F): CB 35.907 35.907 39.218 -3.312 RESID 14 (F): H 8.244 8.244 7.612 0.632 RESID 15 (L): N 118.069 118.069 119.177 -1.108 RESID 15 (L): HA 3.735 3.735 3.796 -0.061 RESID 15 (L): C 176.261 176.261 178.461 -2.200 RESID 15 (L): CA 55.494 55.494 58.200 -2.705 RESID 15 (L): CB 36.676 36.676 41.189 -4.513 RESID 15 (L): H 9.072 9.072 8.470 0.602 RESID 16 (W): N 120.587 120.587 119.952 0.635 RESID 16 (W): HA 3.660 3.660 4.307 -0.647 RESID 16 (W): C 173.925 173.925 177.924 -3.999 RESID 16 (W): CA 61.127 61.127 61.608 -0.480 RESID 16 (W): CB 26.247 26.247 29.687 -3.440 RESID 16 (W): H 8.142 8.142 8.377 -0.235 RESID 17 (H): N 117.927 117.927 118.392 -0.465 RESID 17 (H): HA 4.022 4.022 4.492 -0.470 RESID 17 (H): C 173.650 173.650 176.375 -2.725 RESID 17 (H): CA 57.350 57.350 59.214 -1.863 RESID 17 (H): CB 25.231 25.231 30.011 -4.780 RESID 17 (H): H 7.697 7.697 7.588 0.109 RESID 18 (V): N 118.787 118.787 118.503 0.284 RESID 18 (V): HA 2.949 2.949 3.580 -0.631 RESID 18 (V): C 174.321 174.321 177.683 -3.362 RESID 18 (V): CA 64.400 64.400 65.942 -1.542 RESID 18 (V): CB 28.400 28.400 31.678 -3.278 RESID 18 (V): H 7.651 7.651 7.465 0.186 RESID 19 (R): N 118.108 118.108 118.694 -0.586 RESID 19 (R): HA 3.661 3.661 4.096 -0.435 RESID 19 (R): C 174.575 174.575 178.151 -3.576 RESID 19 (R): CA 57.558 57.558 59.250 -1.692 RESID 19 (R): CB 28.140 28.140 29.953 -1.813 RESID 19 (R): H 7.602 7.602 7.718 -0.116 RESID 20 (K): N 121.889 121.889 119.076 2.813 RESID 20 (K): HA 3.530 3.530 4.023 -0.493 RESID 20 (K): C 174.970 174.970 178.691 -3.721 RESID 20 (K): CA 55.292 55.292 58.159 -2.867 RESID 20 (K): CB 28.420 28.420 32.245 -3.825 RESID 20 (K): H 8.304 8.304 7.747 0.557 RESID 21 (R): N 118.825 118.825 118.320 0.505 RESID 21 (R): HA 3.915 3.915 4.111 -0.196 RESID 21 (R): C 176.513 176.513 177.212 -0.699 RESID 21 (R): CA 55.003 55.003 58.532 -3.529 RESID 21 (R): CB 26.002 26.002 30.093 -4.091 RESID 21 (R): H 7.772 7.772 7.710 0.062 RESID 22 (F): N 120.501 120.501 118.811 1.690 RESID 22 (F): HA 3.899 3.899 4.346 -0.447 RESID 22 (F): C 173.880 173.880 176.519 -2.639 RESID 22 (F): CA 58.542 58.542 60.680 -2.138 RESID 22 (F): CB 35.961 35.961 39.756 -3.795 RESID 22 (F): H 7.799 7.799 7.566 0.233 RESID 23 (A): N 123.040 123.040 121.507 1.533 RESID 23 (A): HA 3.720 3.720 4.134 -0.414 RESID 23 (A): C 179.545 179.545 179.911 -0.366 RESID 23 (A): CA 51.750 51.750 54.834 -3.084 RESID 23 (A): CB 15.970 15.970 18.383 -2.413 RESID 23 (A): H 8.627 8.627 8.300 0.327 RESID 24 (D): N 121.514 121.514 117.649 3.865 RESID 24 (D): HA 4.323 4.323 4.527 -0.204 RESID 24 (D): C 175.020 175.020 177.154 -2.134 RESID 24 (D): CA 53.645 53.645 56.289 -2.644 RESID 24 (D): CB 37.158 37.158 40.757 -3.599 RESID 24 (D): H 8.846 8.846 7.932 0.914 RESID 25 (Q): N 118.127 118.127 117.428 0.699 RESID 25 (Q): HA 4.159 4.159 4.323 -0.164 RESID 25 (Q): C 171.680 171.680 174.837 -3.157 RESID 25 (Q): CA 53.101 53.101 55.589 -2.488 RESID 25 (Q): CB 25.351 25.351 29.975 -4.624 RESID 25 (Q): H 7.192 7.192 7.407 -0.215 RESID 26 (E): N 112.361 112.361 117.578 -5.217 RESID 26 (E): HA 3.906 3.906 3.910 -0.004 RESID 26 (E): C 173.060 173.060 174.864 -1.804 RESID 26 (E): CA 54.352 54.352 57.072 -2.720 RESID 26 (E): CB 22.759 22.759 27.645 -4.886 RESID 26 (E): H 7.975 7.975 7.756 0.219 RESID 27 (L): N 115.873 115.873 121.288 -5.415 RESID 27 (L): HA 4.043 4.043 4.284 -0.241 RESID 27 (L): C 172.610 172.610 176.179 -3.569 RESID 27 (L): CA 50.921 50.921 54.232 -3.311 RESID 27 (L): CB 40.359 40.359 42.567 -2.208 RESID 27 (L): H 5.781 5.781 7.375 -1.594 RESID 28 (G): N 103.011 103.011 111.754 -8.743 RESID 28 (G): C 172.297 172.297 173.355 -1.058 RESID 28 (G): CA 41.348 41.348 44.021 -2.673 RESID 28 (G): H 7.785 7.785 8.211 -0.426 RESID 29 (D): N 122.671 122.671 119.791 2.880 RESID 29 (D): HA 4.720 4.720 4.808 -0.088 RESID 29 (D): C 172.137 172.137 177.781 -5.644 RESID 29 (D): CA 48.748 48.748 53.469 -4.721 RESID 29 (D): CB 38.519 38.519 42.069 -3.550 RESID 29 (D): H 7.515 7.515 8.404 -0.889 RESID 30 (A): N 119.757 119.757 123.286 -3.529 RESID 30 (A): HA 4.240 4.240 4.259 -0.019 RESID 30 (A): CA 54.400 54.400 55.286 -0.886 RESID 30 (A): CB 12.540 12.540 17.049 -4.509 RESID 30 (A): H 8.492 8.492 8.626 -0.134 RESID 31 (P): HA 4.361 4.361 4.585 -0.224 RESID 31 (P): C 175.699 175.699 177.999 -2.300 RESID 31 (P): CA 63.220 63.220 64.574 -1.354 RESID 31 (P): CB 28.336 28.336 31.378 -3.042 RESID 32 (F): N 119.824 119.824 118.548 1.276 RESID 32 (F): HA 3.885 3.885 4.278 -0.393 RESID 32 (F): C 176.949 176.949 177.144 -0.195 RESID 32 (F): CA 59.685 59.685 61.632 -1.947 RESID 32 (F): CB 36.778 36.778 39.269 -2.491 RESID 32 (F): H 7.949 7.949 7.665 0.284 RESID 33 (L): N 121.755 121.755 119.596 2.159 RESID 33 (L): HA 4.063 4.063 3.988 0.075 RESID 33 (L): C 176.490 176.490 178.391 -1.901 RESID 33 (L): CA 54.968 54.968 58.300 -3.332 RESID 33 (L): CB 38.335 38.335 41.944 -3.609 RESID 33 (L): H 8.386 8.386 7.737 0.649 RESID 34 (D): N 121.771 121.771 119.875 1.896 RESID 34 (D): HA 4.399 4.399 4.333 0.066 RESID 34 (D): C 176.196 176.196 179.138 -2.942 RESID 34 (D): CA 54.871 54.871 57.973 -3.102 RESID 34 (D): CB 38.471 38.471 40.646 -2.175 RESID 34 (D): H 8.252 8.252 7.551 0.701 RESID 35 (R): N 119.119 119.119 119.519 -0.400 RESID 35 (R): HA 3.818 3.818 3.987 -0.169 RESID 35 (R): C 175.752 175.752 178.671 -2.919 RESID 35 (R): CA 57.302 57.302 59.173 -1.871 RESID 35 (R): CB 27.486 27.486 30.211 -2.725 RESID 35 (R): H 8.197 8.197 7.950 0.247 RESID 36 (L): N 120.940 120.940 119.877 1.063 RESID 36 (L): HA 3.872 3.872 4.035 -0.163 RESID 36 (L): C 177.676 177.676 178.901 -1.225 RESID 36 (L): CA 55.818 55.818 58.118 -2.300 RESID 36 (L): CB 40.156 40.156 41.919 -1.764 RESID 36 (L): H 7.735 7.735 7.777 -0.042 RESID 37 (R): N 120.596 120.596 118.057 2.539 RESID 37 (R): HA 4.241 4.241 4.010 0.231 RESID 37 (R): C 174.571 174.571 178.999 -4.428 RESID 37 (R): CA 56.891 56.891 59.767 -2.876 RESID 37 (R): CB 27.936 27.936 29.986 -2.050 RESID 37 (R): H 8.006 8.006 7.657 0.349 RESID 38 (R): N 121.436 121.436 118.363 3.073 RESID 38 (R): HA 3.987 3.987 4.051 -0.064 RESID 38 (R): C 177.290 177.290 178.483 -1.193 RESID 38 (R): CA 57.131 57.131 59.115 -1.984 RESID 38 (R): CB 27.450 27.450 30.054 -2.604 RESID 38 (R): H 8.307 8.307 7.619 0.688 RESID 39 (D): N 120.034 120.034 118.200 1.834 RESID 39 (D): HA 4.529 4.529 4.596 -0.067 RESID 39 (D): C 174.864 174.864 177.854 -2.990 RESID 39 (D): CA 53.700 53.700 56.836 -3.136 RESID 39 (D): CB 37.158 37.158 41.509 -4.351 RESID 39 (D): H 8.737 8.737 7.690 1.047 RESID 40 (Q): N 121.853 121.853 120.656 1.197 RESID 40 (Q): HA 2.999 2.999 3.480 -0.481 RESID 40 (Q): C 175.010 175.010 177.817 -2.807 RESID 40 (Q): CA 56.747 56.747 59.087 -2.340 RESID 40 (Q): CB 25.196 25.196 28.563 -3.367 RESID 40 (Q): H 7.954 7.954 7.932 0.022 RESID 41 (K): N 117.346 117.346 118.519 -1.173 RESID 41 (K): HA 3.914 3.914 4.033 -0.119 RESID 41 (K): C 177.117 177.117 179.284 -2.167 RESID 41 (K): CA 56.689 56.689 59.064 -2.375 RESID 41 (K): CB 29.446 29.446 32.016 -2.570 RESID 41 (K): H 7.014 7.014 7.622 -0.608 RESID 42 (S): N 115.844 115.844 116.014 -0.170 RESID 42 (S): HA 4.262 4.262 4.317 -0.055 RESID 42 (S): C 175.262 175.262 176.305 -1.043 RESID 42 (S): CA 58.256 58.256 61.319 -3.063 RESID 42 (S): CB 59.683 59.683 63.033 -3.350 RESID 42 (S): H 7.875 7.875 7.608 0.267 RESID 43 (L): N 123.254 123.254 122.734 0.520 RESID 43 (L): HA 4.082 4.082 4.026 0.056 RESID 43 (L): C 176.505 176.505 178.763 -2.258 RESID 43 (L): CA 55.621 55.621 58.476 -2.855 RESID 43 (L): CB 38.460 38.460 41.963 -3.503 RESID 43 (L): H 8.736 8.736 8.266 0.470 RESID 44 (R): N 118.877 118.877 118.018 0.859 RESID 44 (R): HA 4.011 4.011 4.027 -0.016 RESID 44 (R): C 177.379 177.379 178.943 -1.564 RESID 44 (R): CA 56.911 56.911 59.569 -2.658 RESID 44 (R): CB 26.602 26.602 30.103 -3.501 RESID 44 (R): H 7.686 7.686 7.803 -0.117 RESID 45 (G): N 107.372 107.372 106.038 1.334 RESID 45 (G): C 173.935 173.935 175.716 -1.781 RESID 45 (G): CA 44.395 44.395 46.200 -1.805 RESID 45 (G): H 7.762 7.762 7.876 -0.114 RESID 46 (R): N 123.780 123.780 121.987 1.793 RESID 46 (R): HA 3.902 3.902 4.282 -0.380 RESID 46 (R): C 175.910 175.910 178.284 -2.374 RESID 46 (R): CA 56.375 56.375 58.237 -1.862 RESID 46 (R): CB 28.851 28.851 30.308 -1.457 RESID 46 (R): H 8.381 8.381 7.633 0.748 RESID 47 (G): N 107.330 107.330 106.973 0.357 RESID 47 (G): C 173.406 173.406 175.995 -2.589 RESID 47 (G): CA 45.429 45.429 46.664 -1.235 RESID 47 (G): H 8.782 8.782 7.784 0.998 RESID 48 (S): N 116.214 116.214 117.426 -1.212 RESID 48 (S): HA 4.200 4.200 4.105 0.095 RESID 48 (S): C 174.824 174.824 176.826 -2.002 RESID 48 (S): CA 58.531 58.531 61.902 -3.371 RESID 48 (S): CB 59.837 59.837 62.854 -3.017 RESID 48 (S): H 7.737 7.737 7.635 0.102 RESID 49 (T): N 118.158 118.158 117.964 0.194 RESID 49 (T): HA 3.885 3.885 3.955 -0.070 RESID 49 (T): C 173.322 173.322 176.263 -2.941 RESID 49 (T): CA 63.385 63.385 64.794 -1.409 RESID 49 (T): CB 65.997 65.997 68.794 -2.797 RESID 49 (T): H 7.784 7.784 7.435 0.349 RESID 50 (L): N 118.727 118.727 120.346 -1.619 RESID 50 (L): HA 4.050 4.050 4.234 -0.184 RESID 50 (L): C 174.153 174.153 177.833 -3.680 RESID 50 (L): CA 52.580 52.580 55.171 -2.591 RESID 50 (L): CB 39.994 39.994 42.231 -2.237 RESID 50 (L): H 7.734 7.734 7.720 0.014 RESID 51 (G): N 108.894 108.894 106.843 2.051 RESID 51 (G): C 171.597 171.597 174.399 -2.802 RESID 51 (G): CA 43.400 43.400 45.482 -2.082 RESID 51 (G): H 7.698 7.698 7.722 -0.024 RESID 52 (L): N 119.252 119.252 121.386 -2.134 RESID 52 (L): HA 4.638 4.638 4.420 0.218 RESID 52 (L): C 172.244 172.244 176.739 -4.495 RESID 52 (L): CA 50.261 50.261 54.713 -4.452 RESID 52 (L): CB 42.411 42.411 42.708 -0.297 RESID 52 (L): H 7.661 7.661 7.636 0.025 RESID 53 (D): N 121.433 121.433 124.765 -3.332 RESID 53 (D): HA 4.658 4.658 4.676 -0.018 RESID 53 (D): C 174.204 174.204 177.294 -3.090 RESID 53 (D): CA 50.435 50.435 55.101 -4.666 RESID 53 (D): CB 40.206 40.206 42.077 -1.871 RESID 53 (D): H 8.127 8.127 8.527 -0.400 RESID 54 (I): N 125.804 125.804 126.895 -1.091 RESID 54 (I): HA 3.797 3.797 3.688 0.109 RESID 54 (I): C 176.613 176.613 177.155 -0.542 RESID 54 (I): CA 62.133 62.133 64.514 -2.381 RESID 54 (I): CB 35.036 35.036 38.528 -3.492 RESID 54 (I): H 8.788 8.788 8.720 0.068 RESID 55 (E): N 125.797 125.797 119.096 6.701 RESID 55 (E): HA 4.009 4.009 3.977 0.032 RESID 55 (E): C 176.730 176.730 179.126 -2.396 RESID 55 (E): CA 57.998 57.998 59.846 -1.848 RESID 55 (E): CB 25.895 25.895 28.991 -3.096 RESID 55 (E): H 8.945 8.945 8.674 0.271 RESID 56 (T): N 117.286 117.286 114.725 2.561 RESID 56 (T): HA 3.817 3.817 4.032 -0.215 RESID 56 (T): C 174.617 174.617 175.843 -1.226 RESID 56 (T): CA 63.766 63.766 65.421 -1.655 RESID 56 (T): CB 65.452 65.452 68.414 -2.962 RESID 56 (T): H 8.240 8.240 8.179 0.061 RESID 57 (A): N 125.072 125.072 122.787 2.285 RESID 57 (A): HA 4.230 4.230 4.154 0.075 RESID 57 (A): C 176.346 176.346 178.963 -2.617 RESID 57 (A): CA 52.650 52.650 54.711 -2.061 RESID 57 (A): CB 17.400 17.400 18.476 -1.076 RESID 57 (A): H 8.121 8.121 7.888 0.233 RESID 58 (T): N 115.752 115.752 109.719 6.033 RESID 58 (T): HA 3.632 3.632 4.099 -0.467 RESID 58 (T): C 172.862 172.862 176.383 -3.521 RESID 58 (T): CA 65.100 65.100 64.954 0.146 RESID 58 (T): CB 66.100 66.100 68.841 -2.741 RESID 58 (T): H 8.381 8.381 8.280 0.101 RESID 59 (R): N 120.537 120.537 120.962 -0.425 RESID 59 (R): HA 3.911 3.911 4.382 -0.471 RESID 59 (R): C 176.099 176.099 177.856 -1.757 RESID 59 (R): CA 56.616 56.616 58.282 -1.666 RESID 59 (R): CB 27.022 27.022 30.464 -3.442 RESID 59 (R): H 7.245 7.245 7.350 -0.105 RESID 60 (A): N 121.996 121.996 122.367 -0.371 RESID 60 (A): HA 4.120 4.120 4.148 -0.028 RESID 60 (A): C 178.745 178.745 179.682 -0.937 RESID 60 (A): CA 52.000 52.000 55.035 -3.034 RESID 60 (A): CB 15.824 15.824 18.339 -2.515 RESID 60 (A): H 7.489 7.489 7.992 -0.503 RESID 61 (G): N 108.024 108.024 105.029 2.995 RESID 61 (G): C 171.515 171.515 175.217 -3.702 RESID 61 (G): CA 43.797 43.797 46.063 -2.266 RESID 61 (G): H 8.721 8.721 8.085 0.636 RESID 62 (K): N 123.393 123.393 120.787 2.606 RESID 62 (K): HA 1.780 1.780 2.842 -1.062 RESID 62 (K): C 174.612 174.612 178.507 -3.895 RESID 62 (K): CA 56.683 56.683 58.805 -2.122 RESID 62 (K): CB 29.920 29.920 32.234 -2.314 RESID 62 (K): H 7.683 7.683 7.347 0.336 RESID 63 (Q): N 114.582 114.582 116.879 -2.297 RESID 63 (Q): HA 3.920 3.920 4.011 -0.091 RESID 63 (Q): C 176.294 176.294 178.497 -2.203 RESID 63 (Q): CA 55.604 55.604 58.547 -2.943 RESID 63 (Q): CB 25.557 25.557 28.763 -3.206 RESID 63 (Q): H 6.637 6.637 7.529 -0.892 RESID 64 (I): N 119.051 119.051 118.156 0.895 RESID 64 (I): HA 3.571 3.571 3.795 -0.224 RESID 64 (I): C 175.402 175.402 177.419 -2.017 RESID 64 (I): CA 62.529 62.529 64.203 -1.674 RESID 64 (I): CB 36.198 36.198 37.922 -1.724 RESID 64 (I): H 7.092 7.092 7.426 -0.334 RESID 65 (V): N 118.800 118.800 119.508 -0.708 RESID 65 (V): HA 3.386 3.386 3.697 -0.311 RESID 65 (V): C 174.546 174.546 177.024 -2.478 RESID 65 (V): CA 64.500 64.500 66.133 -1.633 RESID 65 (V): CB 28.300 28.300 31.931 -3.631 RESID 65 (V): H 8.103 8.103 7.059 1.044 RESID 66 (E): N 118.966 118.966 119.861 -0.895 RESID 66 (E): HA 3.810 3.810 3.984 -0.174 RESID 66 (E): C 176.292 176.292 179.250 -2.958 RESID 66 (E): CA 57.618 57.618 59.698 -2.080 RESID 66 (E): CB 26.391 26.391 29.657 -3.266 RESID 66 (E): H 8.654 8.654 7.444 1.210 RESID 67 (R): N 118.499 118.499 117.840 0.659 RESID 67 (R): HA 3.990 3.990 4.138 -0.148 RESID 67 (R): C 176.039 176.039 178.682 -2.643 RESID 67 (R): CA 56.996 56.996 58.756 -1.760 RESID 67 (R): CB 26.783 26.783 30.509 -3.726 RESID 67 (R): H 7.270 7.270 8.332 -1.062 RESID 68 (I): N 120.031 120.031 116.160 3.871 RESID 68 (I): HA 3.721 3.721 4.397 -0.676 RESID 68 (I): C 176.061 176.061 176.425 -0.364 RESID 68 (I): CA 61.970 61.970 63.227 -1.257 RESID 68 (I): CB 35.254 35.254 38.575 -3.321 RESID 68 (I): H 7.569 7.569 7.485 0.084 RESID 69 (L): N 118.859 118.859 120.958 -2.099 RESID 69 (L): HA 4.127 4.127 4.389 -0.262 RESID 69 (L): C 176.859 176.859 178.067 -1.208 RESID 69 (L): CA 54.525 54.525 56.178 -1.653 RESID 69 (L): CB 38.150 38.150 41.804 -3.654 RESID 69 (L): H 8.305 8.305 7.678 0.627 RESID 70 (K): N 119.685 119.685 118.272 1.413 RESID 70 (K): HA 4.098 4.098 4.184 -0.086 RESID 70 (K): C 175.484 175.484 177.631 -2.147 RESID 70 (K): CA 55.580 55.580 58.424 -2.844 RESID 70 (K): CB 29.700 29.700 32.218 -2.518 RESID 70 (K): H 7.748 7.748 7.500 0.248 RESID 71 (E): N 118.055 118.055 119.191 -1.136 RESID 71 (E): HA 4.175 4.175 4.254 -0.079 RESID 71 (E): C 174.094 174.094 176.564 -2.470 RESID 71 (E): CA 54.411 54.411 57.571 -3.160 RESID 71 (E): CB 27.038 27.038 30.312 -3.274 RESID 71 (E): H 7.644 7.644 8.172 -0.528 RESID 72 (E): N 118.922 118.922 118.507 0.415 RESID 72 (E): HA 4.164 4.164 4.619 -0.455 RESID 72 (E): C 172.677 172.677 175.309 -2.632 RESID 72 (E): CA 53.047 53.047 56.038 -2.991 RESID 72 (E): CB 25.297 25.297 32.231 -6.934 RESID 72 (E): H 7.603 7.603 7.988 -0.385 N HA C CA CB H RESID 3 (S): 2.388 -0.199 -2.225 -2.208 -2.937 0.105 RESID 4 (N): 2.365 -0.145 -0.610 -2.816 -4.911 0.362 RESID 5 (T): 6.280 0.063 -0.627 -2.008 -3.056 0.706 RESID 6 (V): 3.990 -0.553 -2.397 -0.267 -3.160 0.410 RESID 7 (S): 0.982 0.191 -3.122 -2.589 -2.812 0.862 RESID 8 (S): 0.133 -0.622 -4.808 -1.097 -2.529 0.419 RESID 9 (F): -1.960 -0.109 -2.035 -1.662 -3.130 0.044 RESID 10 (Q): 0.119 -0.380 -2.623 -2.487 -5.066 0.443 RESID 11 (V): -0.561 -0.536 -3.069 0.105 -3.088 0.048 RESID 12 (D): -0.382 -0.070 -0.627 -2.872 -3.321 0.356 RESID 13 (C): 1.177 -0.092 -1.025 -1.489 -3.638 0.679 RESID 14 (F): -0.592 0.214 -2.743 -1.241 -3.312 0.632 RESID 15 (L): -1.108 -0.061 -2.200 -2.705 -4.513 0.602 RESID 16 (W): 0.635 -0.647 -3.999 -0.480 -3.440 -0.235 RESID 17 (H): -0.465 -0.470 -2.725 -1.863 -4.780 0.109 RESID 18 (V): 0.284 -0.631 -3.362 -1.542 -3.278 0.186 RESID 19 (R): -0.586 -0.435 -3.576 -1.692 -1.813 -0.116 RESID 20 (K): 2.813 -0.493 -3.721 -2.867 -3.825 0.557 RESID 21 (R): 0.505 -0.196 -0.699 -3.529 -4.091 0.062 RESID 22 (F): 1.690 -0.447 -2.639 -2.138 -3.795 0.233 RESID 23 (A): 1.533 -0.414 -0.366 -3.084 -2.413 0.327 RESID 24 (D): 3.865 -0.204 -2.134 -2.644 -3.599 0.914 RESID 25 (Q): 0.699 -0.164 -3.157 -2.488 -4.624 -0.215 RESID 26 (E): -5.217 -0.004 -1.804 -2.720 -4.886 0.219 RESID 27 (L): -5.415 -0.241 -3.569 -3.311 -2.208 -1.594 RESID 28 (G): -8.743 ----- -1.058 -2.673 ----- -0.426 RESID 29 (D): 2.880 -0.088 -5.644 -4.721 -3.550 -0.889 RESID 30 (A): -3.529 -0.019 ----- -0.886 -4.509 -0.134 RESID 31 (P): ----- -0.224 -2.300 -1.354 -3.042 ----- RESID 32 (F): 1.276 -0.393 -0.195 -1.947 -2.491 0.284 RESID 33 (L): 2.159 0.075 -1.901 -3.332 -3.609 0.649 RESID 34 (D): 1.896 0.066 -2.942 -3.102 -2.175 0.701 RESID 35 (R): -0.400 -0.169 -2.919 -1.871 -2.725 0.247 RESID 36 (L): 1.063 -0.163 -1.225 -2.300 -1.764 -0.042 RESID 37 (R): 2.539 0.231 -4.428 -2.876 -2.050 0.349 RESID 38 (R): 3.073 -0.064 -1.193 -1.984 -2.604 0.688 RESID 39 (D): 1.834 -0.067 -2.990 -3.136 -4.351 1.047 RESID 40 (Q): 1.197 -0.481 -2.807 -2.340 -3.367 0.022 RESID 41 (K): -1.173 -0.119 -2.167 -2.375 -2.570 -0.608 RESID 42 (S): -0.170 -0.055 -1.043 -3.063 -3.350 0.267 RESID 43 (L): 0.520 0.056 -2.258 -2.855 -3.503 0.470 RESID 44 (R): 0.859 -0.016 -1.564 -2.658 -3.501 -0.117 RESID 45 (G): 1.334 ----- -1.781 -1.805 ----- -0.114 RESID 46 (R): 1.793 -0.380 -2.374 -1.862 -1.457 0.748 RESID 47 (G): 0.357 ----- -2.589 -1.235 ----- 0.998 RESID 48 (S): -1.212 0.095 -2.002 -3.371 -3.017 0.102 RESID 49 (T): 0.194 -0.070 -2.941 -1.409 -2.797 0.349 RESID 50 (L): -1.619 -0.184 -3.680 -2.591 -2.237 0.014 RESID 51 (G): 2.051 ----- -2.802 -2.082 ----- -0.024 RESID 52 (L): -2.134 0.218 -4.495 -4.452 -0.297 0.025 RESID 53 (D): -3.332 -0.018 -3.090 -4.666 -1.871 -0.400 RESID 54 (I): -1.091 0.109 -0.542 -2.381 -3.492 0.068 RESID 55 (E): 6.701 0.032 -2.396 -1.848 -3.096 0.271 RESID 56 (T): 2.561 -0.215 -1.226 -1.655 -2.962 0.061 RESID 57 (A): 2.285 0.075 -2.617 -2.061 -1.076 0.233 RESID 58 (T): 6.033 -0.467 -3.521 0.146 -2.741 0.101 RESID 59 (R): -0.425 -0.471 -1.757 -1.666 -3.442 -0.105 RESID 60 (A): -0.371 -0.028 -0.937 -3.034 -2.515 -0.503 RESID 61 (G): 2.995 ----- -3.702 -2.266 ----- 0.636 RESID 62 (K): 2.606 -1.062 -3.895 -2.122 -2.314 0.336 RESID 63 (Q): -2.297 -0.091 -2.203 -2.943 -3.206 -0.892 RESID 64 (I): 0.895 -0.224 -2.017 -1.674 -1.724 -0.334 RESID 65 (V): -0.708 -0.311 -2.478 -1.633 -3.631 1.044 RESID 66 (E): -0.895 -0.174 -2.958 -2.080 -3.266 1.210 RESID 67 (R): 0.659 -0.148 -2.643 -1.760 -3.726 -1.062 RESID 68 (I): 3.871 -0.676 -0.364 -1.257 -3.321 0.084 RESID 69 (L): -2.099 -0.262 -1.208 -1.653 -3.654 0.627 RESID 70 (K): 1.413 -0.086 -2.147 -2.844 -2.518 0.248 RESID 71 (E): -1.136 -0.079 -2.470 -3.160 -3.274 -0.528 RESID 72 (E): 0.415 -0.455 -2.632 -2.991 -6.934 -0.385 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 69 Average Difference: -0.541 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 76 Average Difference: 0.169 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 2.635 ppm Count: 70 Average Difference: 2.380 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 2.436 ppm Count: 71 Average Difference: 2.250 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 3.337 ppm Count: 66 Average Difference: 3.176 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 69 Average Difference: -0.166 +/- 0.516 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.795 -0.092 RESID 2 (D): C 173.678 173.678 175.163 -1.485 RESID 2 (D): CA 51.357 51.357 54.559 -3.202 RESID 2 (D): CB 39.114 39.114 41.952 -2.838 RESID 3 (S): N 118.993 118.993 114.699 4.294 RESID 3 (S): HA 4.237 4.237 4.708 -0.471 RESID 3 (S): C 173.240 173.240 173.545 -0.305 RESID 3 (S): CA 57.300 57.300 57.874 -0.574 RESID 3 (S): CB 60.653 60.653 65.502 -4.849 RESID 3 (S): H 8.745 8.745 7.724 1.021 RESID 4 (N): N 122.369 122.369 123.961 -1.592 RESID 4 (N): HA 4.576 4.576 4.751 -0.175 RESID 4 (N): C 176.101 176.101 176.607 -0.506 RESID 4 (N): CA 52.488 52.488 54.563 -2.075 RESID 4 (N): CB 33.507 33.507 38.818 -5.311 RESID 4 (N): H 8.865 8.865 8.863 0.002 RESID 5 (T): N 122.349 122.349 113.380 8.969 RESID 5 (T): HA 4.330 4.330 4.267 0.063 RESID 5 (T): C 174.576 174.576 175.743 -1.167 RESID 5 (T): CA 63.330 63.330 64.691 -1.361 RESID 5 (T): CB 66.155 66.155 68.701 -2.546 RESID 5 (T): H 8.200 8.200 7.964 0.236 RESID 6 (V): N 124.255 124.255 119.448 4.807 RESID 6 (V): HA 3.480 3.480 4.216 -0.736 RESID 6 (V): C 174.988 174.988 177.314 -2.326 RESID 6 (V): CA 64.919 64.919 64.510 0.409 RESID 6 (V): CB 28.699 28.699 32.354 -3.655 RESID 6 (V): H 7.590 7.590 7.318 0.272 RESID 7 (S): N 116.402 116.402 116.920 -0.518 RESID 7 (S): HA 4.459 4.459 4.264 0.195 RESID 7 (S): C 173.494 173.494 176.559 -3.065 RESID 7 (S): CA 59.174 59.174 61.882 -2.708 RESID 7 (S): CB 60.020 60.020 62.892 -2.872 RESID 7 (S): H 8.721 8.721 7.898 0.823 RESID 8 (S): N 116.463 116.463 117.075 -0.612 RESID 8 (S): HA 3.745 3.745 4.325 -0.580 RESID 8 (S): C 171.540 171.540 175.899 -4.359 RESID 8 (S): CA 60.322 60.322 61.268 -0.946 RESID 8 (S): CB 60.785 60.785 63.271 -2.486 RESID 8 (S): H 8.213 8.213 7.821 0.392 RESID 9 (F): N 121.530 121.530 122.948 -1.418 RESID 9 (F): HA 4.405 4.405 4.510 -0.105 RESID 9 (F): C 174.481 174.481 176.779 -2.298 RESID 9 (F): CA 58.488 58.488 60.200 -1.712 RESID 9 (F): CB 36.397 36.397 39.517 -3.120 RESID 9 (F): H 7.387 7.387 7.327 0.060 RESID 10 (Q): N 119.460 119.460 119.279 0.181 RESID 10 (Q): HA 3.516 3.516 3.796 -0.280 RESID 10 (Q): C 176.083 176.083 178.562 -2.479 RESID 10 (Q): CA 56.595 56.595 59.225 -2.630 RESID 10 (Q): CB 23.672 23.672 28.809 -5.137 RESID 10 (Q): H 8.335 8.335 8.028 0.307 RESID 11 (V): N 119.513 119.513 119.492 0.021 RESID 11 (V): HA 3.300 3.300 3.778 -0.478 RESID 11 (V): C 174.535 174.535 177.404 -2.869 RESID 11 (V): CA 65.180 65.180 65.531 -0.351 RESID 11 (V): CB 28.300 28.300 31.337 -3.037 RESID 11 (V): H 8.127 8.127 7.954 0.173 RESID 12 (D): N 120.959 120.959 120.907 0.052 RESID 12 (D): HA 4.414 4.414 4.472 -0.058 RESID 12 (D): C 177.940 177.940 178.504 -0.564 RESID 12 (D): CA 55.349 55.349 57.816 -2.467 RESID 12 (D): CB 37.275 37.275 40.689 -3.414 RESID 12 (D): H 8.116 8.116 7.674 0.442 RESID 13 (C): N 119.479 119.479 118.389 1.090 RESID 13 (C): HA 4.015 4.015 4.089 -0.074 RESID 13 (C): C 175.349 175.349 176.573 -1.224 RESID 13 (C): CA 62.384 62.384 63.798 -1.414 RESID 13 (C): CB 23.610 23.610 27.449 -3.839 RESID 13 (C): H 8.448 8.448 7.849 0.599 RESID 14 (F): N 121.085 121.085 121.473 -0.388 RESID 14 (F): HA 4.460 4.460 4.287 0.173 RESID 14 (F): C 174.143 174.143 176.980 -2.837 RESID 14 (F): CA 59.902 59.902 60.935 -1.033 RESID 14 (F): CB 35.907 35.907 38.960 -3.053 RESID 14 (F): H 8.244 8.244 7.619 0.625 RESID 15 (L): N 118.069 118.069 119.454 -1.385 RESID 15 (L): HA 3.735 3.735 3.777 -0.042 RESID 15 (L): C 176.261 176.261 178.704 -2.443 RESID 15 (L): CA 55.494 55.494 58.819 -3.325 RESID 15 (L): CB 36.676 36.676 41.648 -4.972 RESID 15 (L): H 9.072 9.072 8.002 1.070 RESID 16 (W): N 120.587 120.587 120.340 0.247 RESID 16 (W): HA 3.660 3.660 4.224 -0.564 RESID 16 (W): C 173.925 173.925 177.930 -4.005 RESID 16 (W): CA 61.127 61.127 61.876 -0.749 RESID 16 (W): CB 26.247 26.247 29.557 -3.310 RESID 16 (W): H 8.142 8.142 8.574 -0.432 RESID 17 (H): N 117.927 117.927 118.279 -0.352 RESID 17 (H): HA 4.022 4.022 4.272 -0.250 RESID 17 (H): C 173.650 173.650 176.832 -3.182 RESID 17 (H): CA 57.350 57.350 59.473 -2.123 RESID 17 (H): CB 25.231 25.231 29.939 -4.708 RESID 17 (H): H 7.697 7.697 7.676 0.021 RESID 18 (V): N 118.787 118.787 119.045 -0.258 RESID 18 (V): HA 2.949 2.949 3.483 -0.534 RESID 18 (V): C 174.321 174.321 177.757 -3.436 RESID 18 (V): CA 64.400 64.400 65.815 -1.415 RESID 18 (V): CB 28.400 28.400 31.490 -3.090 RESID 18 (V): H 7.651 7.651 7.573 0.078 RESID 19 (R): N 118.108 118.108 118.747 -0.639 RESID 19 (R): HA 3.661 3.661 4.209 -0.548 RESID 19 (R): C 174.575 174.575 178.554 -3.979 RESID 19 (R): CA 57.558 57.558 59.381 -1.823 RESID 19 (R): CB 28.140 28.140 30.108 -1.968 RESID 19 (R): H 7.602 7.602 7.645 -0.043 RESID 20 (K): N 121.889 121.889 118.863 3.026 RESID 20 (K): HA 3.530 3.530 4.010 -0.480 RESID 20 (K): C 174.970 174.970 178.758 -3.788 RESID 20 (K): CA 55.292 55.292 57.656 -2.364 RESID 20 (K): CB 28.420 28.420 31.807 -3.387 RESID 20 (K): H 8.304 8.304 7.815 0.489 RESID 21 (R): N 118.825 118.825 118.296 0.529 RESID 21 (R): HA 3.915 3.915 4.090 -0.175 RESID 21 (R): C 176.513 176.513 177.258 -0.745 RESID 21 (R): CA 55.003 55.003 58.269 -3.266 RESID 21 (R): CB 26.002 26.002 30.226 -4.224 RESID 21 (R): H 7.772 7.772 7.401 0.371 RESID 22 (F): N 120.501 120.501 119.553 0.948 RESID 22 (F): HA 3.899 3.899 4.283 -0.384 RESID 22 (F): C 173.880 173.880 176.052 -2.172 RESID 22 (F): CA 58.542 58.542 60.522 -1.980 RESID 22 (F): CB 35.961 35.961 39.620 -3.659 RESID 22 (F): H 7.799 7.799 7.481 0.318 RESID 23 (A): N 123.040 123.040 120.834 2.206 RESID 23 (A): HA 3.720 3.720 3.874 -0.154 RESID 23 (A): C 179.545 179.545 179.682 -0.137 RESID 23 (A): CA 51.750 51.750 55.061 -3.311 RESID 23 (A): CB 15.970 15.970 18.203 -2.233 RESID 23 (A): H 8.627 8.627 8.053 0.574 RESID 24 (D): N 121.514 121.514 117.516 3.998 RESID 24 (D): HA 4.323 4.323 4.497 -0.174 RESID 24 (D): C 175.020 175.020 177.352 -2.332 RESID 24 (D): CA 53.645 53.645 56.168 -2.523 RESID 24 (D): CB 37.158 37.158 40.969 -3.811 RESID 24 (D): H 8.846 8.846 7.833 1.013 RESID 25 (Q): N 118.127 118.127 117.787 0.340 RESID 25 (Q): HA 4.159 4.159 4.303 -0.143 RESID 25 (Q): C 171.680 171.680 175.073 -3.393 RESID 25 (Q): CA 53.101 53.101 55.679 -2.579 RESID 25 (Q): CB 25.351 25.351 29.095 -3.744 RESID 25 (Q): H 7.192 7.192 7.400 -0.208 RESID 26 (E): N 112.361 112.361 116.409 -4.048 RESID 26 (E): HA 3.906 3.906 3.884 0.022 RESID 26 (E): C 173.060 173.060 175.965 -2.905 RESID 26 (E): CA 54.352 54.352 57.746 -3.394 RESID 26 (E): CB 22.759 22.759 28.212 -5.453 RESID 26 (E): H 7.975 7.975 7.911 0.064 RESID 27 (L): N 115.873 115.873 118.078 -2.205 RESID 27 (L): HA 4.043 4.043 4.233 -0.190 RESID 27 (L): C 172.610 172.610 176.195 -3.585 RESID 27 (L): CA 50.921 50.921 54.418 -3.497 RESID 27 (L): CB 40.359 40.359 42.052 -1.693 RESID 27 (L): H 5.781 5.781 7.263 -1.482 RESID 28 (G): N 103.011 103.011 107.776 -4.765 RESID 28 (G): C 172.297 172.297 173.845 -1.548 RESID 28 (G): CA 41.348 41.348 44.324 -2.976 RESID 28 (G): H 7.785 7.785 7.590 0.195 RESID 29 (D): N 122.671 122.671 123.925 -1.254 RESID 29 (D): HA 4.720 4.720 4.788 -0.068 RESID 29 (D): C 172.137 172.137 177.053 -4.916 RESID 29 (D): CA 48.748 48.748 53.292 -4.545 RESID 29 (D): CB 38.519 38.519 43.615 -5.096 RESID 29 (D): H 7.515 7.515 7.890 -0.375 RESID 30 (A): N 119.757 119.757 123.085 -3.328 RESID 30 (A): HA 4.240 4.240 4.251 -0.011 RESID 30 (A): CA 54.400 54.400 56.612 -2.212 RESID 30 (A): CB 12.540 12.540 17.146 -4.606 RESID 30 (A): H 8.492 8.492 8.663 -0.171 RESID 31 (P): HA 4.361 4.361 4.220 0.141 RESID 31 (P): C 175.699 175.699 178.675 -2.976 RESID 31 (P): CA 63.220 63.220 65.698 -2.478 RESID 31 (P): CB 28.336 28.336 31.422 -3.086 RESID 32 (F): N 119.824 119.824 117.610 2.214 RESID 32 (F): HA 3.885 3.885 4.370 -0.485 RESID 32 (F): C 176.949 176.949 177.417 -0.468 RESID 32 (F): CA 59.685 59.685 61.596 -1.911 RESID 32 (F): CB 36.778 36.778 39.013 -2.235 RESID 32 (F): H 7.949 7.949 8.070 -0.121 RESID 33 (L): N 121.755 121.755 119.530 2.225 RESID 33 (L): HA 4.063 4.063 3.979 0.084 RESID 33 (L): C 176.490 176.490 178.469 -1.979 RESID 33 (L): CA 54.968 54.968 58.092 -3.124 RESID 33 (L): CB 38.335 38.335 41.912 -3.577 RESID 33 (L): H 8.386 8.386 7.765 0.621 RESID 34 (D): N 121.771 121.771 120.032 1.739 RESID 34 (D): HA 4.399 4.399 4.343 0.056 RESID 34 (D): C 176.196 176.196 178.846 -2.650 RESID 34 (D): CA 54.871 54.871 58.386 -3.515 RESID 34 (D): CB 38.471 38.471 40.740 -2.269 RESID 34 (D): H 8.252 8.252 8.119 0.133 RESID 35 (R): N 119.119 119.119 119.399 -0.280 RESID 35 (R): HA 3.818 3.818 4.006 -0.188 RESID 35 (R): C 175.752 175.752 178.675 -2.923 RESID 35 (R): CA 57.302 57.302 59.016 -1.714 RESID 35 (R): CB 27.486 27.486 30.250 -2.764 RESID 35 (R): H 8.197 8.197 7.400 0.797 RESID 36 (L): N 120.940 120.940 120.250 0.690 RESID 36 (L): HA 3.872 3.872 4.086 -0.214 RESID 36 (L): C 177.676 177.676 179.290 -1.614 RESID 36 (L): CA 55.818 55.818 58.041 -2.223 RESID 36 (L): CB 40.156 40.156 41.479 -1.323 RESID 36 (L): H 7.735 7.735 8.133 -0.398 RESID 37 (R): N 120.596 120.596 117.645 2.951 RESID 37 (R): HA 4.241 4.241 4.063 0.178 RESID 37 (R): C 174.571 174.571 178.976 -4.405 RESID 37 (R): CA 56.891 56.891 59.833 -2.942 RESID 37 (R): CB 27.936 27.936 30.038 -2.102 RESID 37 (R): H 8.006 8.006 7.816 0.190 RESID 38 (R): N 121.436 121.436 118.928 2.508 RESID 38 (R): HA 3.987 3.987 4.075 -0.088 RESID 38 (R): C 177.290 177.290 178.176 -0.886 RESID 38 (R): CA 57.131 57.131 59.044 -1.913 RESID 38 (R): CB 27.450 27.450 30.219 -2.769 RESID 38 (R): H 8.307 8.307 7.599 0.708 RESID 39 (D): N 120.034 120.034 117.663 2.371 RESID 39 (D): HA 4.529 4.529 4.699 -0.170 RESID 39 (D): C 174.864 174.864 177.874 -3.010 RESID 39 (D): CA 53.700 53.700 56.819 -3.119 RESID 39 (D): CB 37.158 37.158 41.394 -4.236 RESID 39 (D): H 8.737 8.737 7.770 0.967 RESID 40 (Q): N 121.853 121.853 120.583 1.270 RESID 40 (Q): HA 2.999 2.999 3.947 -0.948 RESID 40 (Q): C 175.010 175.010 177.791 -2.781 RESID 40 (Q): CA 56.747 56.747 59.288 -2.541 RESID 40 (Q): CB 25.196 25.196 28.836 -3.640 RESID 40 (Q): H 7.954 7.954 8.082 -0.128 RESID 41 (K): N 117.346 117.346 118.871 -1.525 RESID 41 (K): HA 3.914 3.914 4.078 -0.164 RESID 41 (K): C 177.117 177.117 179.327 -2.210 RESID 41 (K): CA 56.689 56.689 59.130 -2.441 RESID 41 (K): CB 29.446 29.446 31.976 -2.530 RESID 41 (K): H 7.014 7.014 7.646 -0.632 RESID 42 (S): N 115.844 115.844 116.132 -0.288 RESID 42 (S): HA 4.262 4.262 4.329 -0.067 RESID 42 (S): C 175.262 175.262 176.362 -1.100 RESID 42 (S): CA 58.256 58.256 60.888 -2.632 RESID 42 (S): CB 59.683 59.683 63.009 -3.326 RESID 42 (S): H 7.875 7.875 7.704 0.171 RESID 43 (L): N 123.254 123.254 123.130 0.124 RESID 43 (L): HA 4.082 4.082 4.092 -0.010 RESID 43 (L): C 176.505 176.505 178.742 -2.237 RESID 43 (L): CA 55.621 55.621 58.611 -2.990 RESID 43 (L): CB 38.460 38.460 42.147 -3.687 RESID 43 (L): H 8.736 8.736 8.245 0.491 RESID 44 (R): N 118.877 118.877 117.701 1.176 RESID 44 (R): HA 4.011 4.011 3.991 0.020 RESID 44 (R): C 177.379 177.379 178.983 -1.604 RESID 44 (R): CA 56.911 56.911 59.511 -2.600 RESID 44 (R): CB 26.602 26.602 30.048 -3.446 RESID 44 (R): H 7.686 7.686 8.157 -0.471 RESID 45 (G): N 107.372 107.372 106.265 1.107 RESID 45 (G): C 173.935 173.935 175.775 -1.840 RESID 45 (G): CA 44.395 44.395 46.493 -2.098 RESID 45 (G): H 7.762 7.762 7.962 -0.200 RESID 46 (R): N 123.780 123.780 121.917 1.863 RESID 46 (R): HA 3.902 3.902 4.196 -0.294 RESID 46 (R): C 175.910 175.910 178.367 -2.457 RESID 46 (R): CA 56.375 56.375 58.246 -1.871 RESID 46 (R): CB 28.851 28.851 30.174 -1.323 RESID 46 (R): H 8.381 8.381 7.510 0.871 RESID 47 (G): N 107.330 107.330 106.980 0.350 RESID 47 (G): C 173.406 173.406 175.977 -2.571 RESID 47 (G): CA 45.429 45.429 46.680 -1.251 RESID 47 (G): H 8.782 8.782 7.694 1.088 RESID 48 (S): N 116.214 116.214 117.730 -1.516 RESID 48 (S): HA 4.200 4.200 4.137 0.063 RESID 48 (S): C 174.824 174.824 176.955 -2.131 RESID 48 (S): CA 58.531 58.531 61.595 -3.064 RESID 48 (S): CB 59.837 59.837 62.800 -2.963 RESID 48 (S): H 7.737 7.737 7.669 0.068 RESID 49 (T): N 118.158 118.158 118.293 -0.135 RESID 49 (T): HA 3.885 3.885 3.982 -0.097 RESID 49 (T): C 173.322 173.322 176.319 -2.997 RESID 49 (T): CA 63.385 63.385 65.063 -1.678 RESID 49 (T): CB 65.997 65.997 68.717 -2.720 RESID 49 (T): H 7.784 7.784 7.463 0.321 RESID 50 (L): N 118.727 118.727 120.402 -1.675 RESID 50 (L): HA 4.050 4.050 4.308 -0.258 RESID 50 (L): C 174.153 174.153 177.585 -3.432 RESID 50 (L): CA 52.580 52.580 54.928 -2.348 RESID 50 (L): CB 39.994 39.994 42.403 -2.409 RESID 50 (L): H 7.734 7.734 7.624 0.110 RESID 51 (G): N 108.894 108.894 107.730 1.164 RESID 51 (G): C 171.597 171.597 173.995 -2.398 RESID 51 (G): CA 43.400 43.400 45.266 -1.866 RESID 51 (G): H 7.698 7.698 7.690 0.008 RESID 52 (L): N 119.252 119.252 120.179 -0.927 RESID 52 (L): HA 4.638 4.638 4.600 0.038 RESID 52 (L): C 172.244 172.244 176.332 -4.088 RESID 52 (L): CA 50.261 50.261 54.264 -4.003 RESID 52 (L): CB 42.411 42.411 44.860 -2.449 RESID 52 (L): H 7.661 7.661 7.601 0.060 RESID 53 (D): N 121.433 121.433 124.615 -3.182 RESID 53 (D): HA 4.658 4.658 4.677 -0.019 RESID 53 (D): C 174.204 174.204 177.207 -3.003 RESID 53 (D): CA 50.435 50.435 55.154 -4.719 RESID 53 (D): CB 40.206 40.206 41.922 -1.716 RESID 53 (D): H 8.127 8.127 8.558 -0.431 RESID 54 (I): N 125.804 125.804 126.966 -1.162 RESID 54 (I): HA 3.797 3.797 3.718 0.079 RESID 54 (I): C 176.613 176.613 177.206 -0.593 RESID 54 (I): CA 62.133 62.133 64.176 -2.043 RESID 54 (I): CB 35.036 35.036 38.615 -3.579 RESID 54 (I): H 8.788 8.788 8.777 0.011 RESID 55 (E): N 125.797 125.797 118.622 7.175 RESID 55 (E): HA 4.009 4.009 4.006 0.003 RESID 55 (E): C 176.730 176.730 178.827 -2.097 RESID 55 (E): CA 57.998 57.998 59.861 -1.863 RESID 55 (E): CB 25.895 25.895 28.790 -2.894 RESID 55 (E): H 8.945 8.945 8.674 0.271 RESID 56 (T): N 117.286 117.286 114.015 3.271 RESID 56 (T): HA 3.817 3.817 4.129 -0.312 RESID 56 (T): C 174.617 174.617 175.687 -1.070 RESID 56 (T): CA 63.766 63.766 65.120 -1.353 RESID 56 (T): CB 65.452 65.452 68.252 -2.800 RESID 56 (T): H 8.240 8.240 8.173 0.067 RESID 57 (A): N 125.072 125.072 122.980 2.092 RESID 57 (A): HA 4.230 4.230 4.177 0.053 RESID 57 (A): C 176.346 176.346 179.000 -2.654 RESID 57 (A): CA 52.650 52.650 54.907 -2.257 RESID 57 (A): CB 17.400 17.400 18.256 -0.856 RESID 57 (A): H 8.121 8.121 7.881 0.240 RESID 58 (T): N 115.752 115.752 110.733 5.019 RESID 58 (T): HA 3.632 3.632 4.171 -0.539 RESID 58 (T): C 172.862 172.862 176.227 -3.365 RESID 58 (T): CA 65.100 65.100 65.135 -0.035 RESID 58 (T): CB 66.100 66.100 68.688 -2.587 RESID 58 (T): H 8.381 8.381 8.190 0.191 RESID 59 (R): N 120.537 120.537 120.913 -0.376 RESID 59 (R): HA 3.911 3.911 4.217 -0.306 RESID 59 (R): C 176.099 176.099 177.676 -1.577 RESID 59 (R): CA 56.616 56.616 58.812 -2.196 RESID 59 (R): CB 27.022 27.022 30.492 -3.470 RESID 59 (R): H 7.245 7.245 7.394 -0.149 RESID 60 (A): N 121.996 121.996 122.533 -0.537 RESID 60 (A): HA 4.120 4.120 4.191 -0.071 RESID 60 (A): C 178.745 178.745 179.366 -0.621 RESID 60 (A): CA 52.000 52.000 54.850 -2.850 RESID 60 (A): CB 15.824 15.824 18.553 -2.729 RESID 60 (A): H 7.489 7.489 8.157 -0.668 RESID 61 (G): N 108.024 108.024 104.925 3.099 RESID 61 (G): C 171.515 171.515 175.283 -3.768 RESID 61 (G): CA 43.797 43.797 46.092 -2.295 RESID 61 (G): H 8.721 8.721 8.144 0.577 RESID 62 (K): N 123.393 123.393 121.256 2.137 RESID 62 (K): HA 1.780 1.780 2.564 -0.784 RESID 62 (K): C 174.612 174.612 178.283 -3.671 RESID 62 (K): CA 56.683 56.683 58.949 -2.266 RESID 62 (K): CB 29.920 29.920 32.005 -2.085 RESID 62 (K): H 7.683 7.683 7.406 0.277 RESID 63 (Q): N 114.582 114.582 116.498 -1.916 RESID 63 (Q): HA 3.920 3.920 3.997 -0.077 RESID 63 (Q): C 176.294 176.294 178.670 -2.376 RESID 63 (Q): CA 55.604 55.604 58.380 -2.776 RESID 63 (Q): CB 25.557 25.557 28.820 -3.263 RESID 63 (Q): H 6.637 6.637 7.431 -0.794 RESID 64 (I): N 119.051 119.051 117.011 2.040 RESID 64 (I): HA 3.571 3.571 3.892 -0.321 RESID 64 (I): C 175.402 175.402 177.002 -1.600 RESID 64 (I): CA 62.529 62.529 63.538 -1.009 RESID 64 (I): CB 36.198 36.198 37.942 -1.744 RESID 64 (I): H 7.092 7.092 7.269 -0.177 RESID 65 (V): N 118.800 118.800 119.977 -1.177 RESID 65 (V): HA 3.386 3.386 3.864 -0.478 RESID 65 (V): C 174.546 174.546 176.923 -2.377 RESID 65 (V): CA 64.500 64.500 65.129 -0.629 RESID 65 (V): CB 28.300 28.300 32.462 -4.162 RESID 65 (V): H 8.103 8.103 7.126 0.977 RESID 66 (E): N 118.966 118.966 119.351 -0.385 RESID 66 (E): HA 3.810 3.810 3.938 -0.128 RESID 66 (E): C 176.292 176.292 179.598 -3.306 RESID 66 (E): CA 57.618 57.618 59.570 -1.952 RESID 66 (E): CB 26.391 26.391 29.588 -3.197 RESID 66 (E): H 8.654 8.654 7.613 1.041 RESID 67 (R): N 118.499 118.499 118.886 -0.387 RESID 67 (R): HA 3.990 3.990 4.023 -0.033 RESID 67 (R): C 176.039 176.039 178.872 -2.833 RESID 67 (R): CA 56.996 56.996 58.691 -1.695 RESID 67 (R): CB 26.783 26.783 29.827 -3.044 RESID 67 (R): H 7.270 7.270 8.355 -1.085 RESID 68 (I): N 120.031 120.031 117.870 2.161 RESID 68 (I): HA 3.721 3.721 3.796 -0.075 RESID 68 (I): C 176.061 176.061 176.264 -0.203 RESID 68 (I): CA 61.970 61.970 63.842 -1.872 RESID 68 (I): CB 35.254 35.254 37.881 -2.627 RESID 68 (I): H 7.569 7.569 7.852 -0.283 RESID 69 (L): N 118.859 118.859 117.328 1.531 RESID 69 (L): HA 4.127 4.127 4.165 -0.038 RESID 69 (L): C 176.859 176.859 178.428 -1.569 RESID 69 (L): CA 54.525 54.525 56.620 -2.095 RESID 69 (L): CB 38.150 38.150 42.540 -4.390 RESID 69 (L): H 8.305 8.305 7.398 0.907 RESID 70 (K): N 119.685 119.685 118.623 1.062 RESID 70 (K): HA 4.098 4.098 4.178 -0.080 RESID 70 (K): C 175.484 175.484 178.433 -2.949 RESID 70 (K): CA 55.580 55.580 58.337 -2.757 RESID 70 (K): CB 29.700 29.700 32.544 -2.844 RESID 70 (K): H 7.748 7.748 7.410 0.338 RESID 71 (E): N 118.055 118.055 118.748 -0.693 RESID 71 (E): HA 4.175 4.175 4.272 -0.097 RESID 71 (E): C 174.094 174.094 176.848 -2.754 RESID 71 (E): CA 54.411 54.411 57.587 -3.176 RESID 71 (E): CB 27.038 27.038 29.221 -2.183 RESID 71 (E): H 7.644 7.644 7.912 -0.268 RESID 72 (E): N 118.922 118.922 118.219 0.703 RESID 72 (E): HA 4.164 4.164 4.394 -0.230 RESID 72 (E): C 172.677 172.677 176.774 -4.097 RESID 72 (E): CA 53.047 53.047 56.825 -3.779 RESID 72 (E): CB 25.297 25.297 30.423 -5.126 RESID 72 (E): H 7.603 7.603 8.530 -0.927 N HA C CA CB H RESID 3 (S): 4.294 -0.471 -0.305 -0.574 -4.849 1.021 RESID 4 (N): -1.592 -0.175 -0.506 -2.075 -5.311 0.002 RESID 5 (T): 8.969 0.063 -1.167 -1.361 -2.546 0.236 RESID 6 (V): 4.807 -0.736 -2.326 0.409 -3.655 0.272 RESID 7 (S): -0.518 0.195 -3.065 -2.708 -2.872 0.823 RESID 8 (S): -0.612 -0.580 -4.359 -0.946 -2.486 0.392 RESID 9 (F): -1.418 -0.105 -2.298 -1.712 -3.120 0.060 RESID 10 (Q): 0.181 -0.280 -2.479 -2.630 -5.137 0.307 RESID 11 (V): 0.021 -0.478 -2.869 -0.351 -3.037 0.173 RESID 12 (D): 0.052 -0.058 -0.564 -2.467 -3.414 0.442 RESID 13 (C): 1.090 -0.074 -1.224 -1.414 -3.839 0.599 RESID 14 (F): -0.388 0.173 -2.837 -1.033 -3.053 0.625 RESID 15 (L): -1.385 -0.042 -2.443 -3.325 -4.972 1.070 RESID 16 (W): 0.247 -0.564 -4.005 -0.749 -3.310 -0.432 RESID 17 (H): -0.352 -0.250 -3.182 -2.123 -4.708 0.021 RESID 18 (V): -0.258 -0.534 -3.436 -1.415 -3.090 0.078 RESID 19 (R): -0.639 -0.548 -3.979 -1.823 -1.968 -0.043 RESID 20 (K): 3.026 -0.480 -3.788 -2.364 -3.387 0.489 RESID 21 (R): 0.529 -0.175 -0.745 -3.266 -4.224 0.371 RESID 22 (F): 0.948 -0.384 -2.172 -1.980 -3.659 0.318 RESID 23 (A): 2.206 -0.154 -0.137 -3.311 -2.233 0.574 RESID 24 (D): 3.998 -0.174 -2.332 -2.523 -3.811 1.013 RESID 25 (Q): 0.340 -0.143 -3.393 -2.579 -3.744 -0.208 RESID 26 (E): -4.048 0.022 -2.905 -3.394 -5.453 0.064 RESID 27 (L): -2.205 -0.190 -3.585 -3.497 -1.693 -1.482 RESID 28 (G): -4.765 ----- -1.548 -2.976 ----- 0.195 RESID 29 (D): -1.254 -0.068 -4.916 -4.545 -5.096 -0.375 RESID 30 (A): -3.328 -0.011 ----- -2.212 -4.606 -0.171 RESID 31 (P): ----- 0.141 -2.976 -2.478 -3.086 ----- RESID 32 (F): 2.214 -0.485 -0.468 -1.911 -2.235 -0.121 RESID 33 (L): 2.225 0.084 -1.979 -3.124 -3.577 0.621 RESID 34 (D): 1.739 0.056 -2.650 -3.515 -2.269 0.133 RESID 35 (R): -0.280 -0.188 -2.923 -1.714 -2.764 0.797 RESID 36 (L): 0.690 -0.214 -1.614 -2.223 -1.323 -0.398 RESID 37 (R): 2.951 0.178 -4.405 -2.942 -2.102 0.190 RESID 38 (R): 2.508 -0.088 -0.886 -1.913 -2.769 0.708 RESID 39 (D): 2.371 -0.170 -3.010 -3.119 -4.236 0.967 RESID 40 (Q): 1.270 -0.948 -2.781 -2.541 -3.640 -0.128 RESID 41 (K): -1.525 -0.164 -2.210 -2.441 -2.530 -0.632 RESID 42 (S): -0.288 -0.067 -1.100 -2.632 -3.326 0.171 RESID 43 (L): 0.124 -0.010 -2.237 -2.990 -3.687 0.491 RESID 44 (R): 1.176 0.020 -1.604 -2.600 -3.446 -0.471 RESID 45 (G): 1.107 ----- -1.840 -2.098 ----- -0.200 RESID 46 (R): 1.863 -0.294 -2.457 -1.871 -1.323 0.871 RESID 47 (G): 0.350 ----- -2.571 -1.251 ----- 1.088 RESID 48 (S): -1.516 0.063 -2.131 -3.064 -2.963 0.068 RESID 49 (T): -0.135 -0.097 -2.997 -1.678 -2.720 0.321 RESID 50 (L): -1.675 -0.258 -3.432 -2.348 -2.409 0.110 RESID 51 (G): 1.164 ----- -2.398 -1.866 ----- 0.008 RESID 52 (L): -0.927 0.038 -4.088 -4.003 -2.449 0.060 RESID 53 (D): -3.182 -0.019 -3.003 -4.719 -1.716 -0.431 RESID 54 (I): -1.162 0.079 -0.593 -2.043 -3.579 0.011 RESID 55 (E): 7.175 0.003 -2.097 -1.863 -2.894 0.271 RESID 56 (T): 3.271 -0.312 -1.070 -1.353 -2.800 0.067 RESID 57 (A): 2.092 0.053 -2.654 -2.257 -0.856 0.240 RESID 58 (T): 5.019 -0.539 -3.365 -0.035 -2.587 0.191 RESID 59 (R): -0.376 -0.306 -1.577 -2.196 -3.470 -0.149 RESID 60 (A): -0.537 -0.071 -0.621 -2.850 -2.729 -0.668 RESID 61 (G): 3.099 ----- -3.768 -2.295 ----- 0.577 RESID 62 (K): 2.137 -0.784 -3.671 -2.266 -2.085 0.277 RESID 63 (Q): -1.916 -0.077 -2.376 -2.776 -3.263 -0.794 RESID 64 (I): 2.040 -0.321 -1.600 -1.009 -1.744 -0.177 RESID 65 (V): -1.177 -0.478 -2.377 -0.629 -4.162 0.977 RESID 66 (E): -0.385 -0.128 -3.306 -1.952 -3.197 1.041 RESID 67 (R): -0.387 -0.033 -2.833 -1.695 -3.044 -1.085 RESID 68 (I): 2.161 -0.075 -0.203 -1.872 -2.627 -0.283 RESID 69 (L): 1.531 -0.038 -1.569 -2.095 -4.390 0.907 RESID 70 (K): 1.062 -0.080 -2.949 -2.757 -2.844 0.338 RESID 71 (E): -0.693 -0.097 -2.754 -3.176 -2.183 -0.268 RESID 72 (E): 0.703 -0.230 -4.097 -3.779 -5.126 -0.927 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 69 Average Difference: -0.635 +/- 2.362 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 76 Average Difference: 0.166 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 2.644 ppm Count: 70 Average Difference: 2.390 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 2.454 ppm Count: 71 Average Difference: 2.255 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 3.347 ppm Count: 66 Average Difference: 3.186 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 69 Average Difference: -0.162 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.955 -0.252 RESID 2 (D): C 173.678 173.678 176.590 -2.912 RESID 2 (D): CA 51.357 51.357 53.523 -2.166 RESID 2 (D): CB 39.114 39.114 43.283 -4.169 RESID 3 (S): N 118.993 118.993 116.574 2.419 RESID 3 (S): HA 4.237 4.237 4.485 -0.248 RESID 3 (S): C 173.240 173.240 175.141 -1.901 RESID 3 (S): CA 57.300 57.300 59.260 -1.960 RESID 3 (S): CB 60.653 60.653 63.492 -2.839 RESID 3 (S): H 8.745 8.745 8.695 0.050 RESID 4 (N): N 122.369 122.369 119.676 2.693 RESID 4 (N): HA 4.576 4.576 4.750 -0.174 RESID 4 (N): C 176.101 176.101 176.918 -0.817 RESID 4 (N): CA 52.488 52.488 55.237 -2.749 RESID 4 (N): CB 33.507 33.507 38.628 -5.121 RESID 4 (N): H 8.865 8.865 8.489 0.376 RESID 5 (T): N 122.349 122.349 115.368 6.981 RESID 5 (T): HA 4.330 4.330 4.331 -0.001 RESID 5 (T): C 174.576 174.576 175.061 -0.485 RESID 5 (T): CA 63.330 63.330 64.642 -1.312 RESID 5 (T): CB 66.155 66.155 69.291 -3.136 RESID 5 (T): H 8.200 8.200 7.598 0.602 RESID 6 (V): N 124.255 124.255 120.998 3.257 RESID 6 (V): HA 3.480 3.480 4.108 -0.628 RESID 6 (V): C 174.988 174.988 177.489 -2.501 RESID 6 (V): CA 64.919 64.919 65.034 -0.115 RESID 6 (V): CB 28.699 28.699 32.133 -3.434 RESID 6 (V): H 7.590 7.590 7.522 0.068 RESID 7 (S): N 116.402 116.402 116.023 0.379 RESID 7 (S): HA 4.459 4.459 4.294 0.165 RESID 7 (S): C 173.494 173.494 176.487 -2.993 RESID 7 (S): CA 59.174 59.174 62.216 -3.042 RESID 7 (S): CB 60.020 60.020 62.881 -2.861 RESID 7 (S): H 8.721 8.721 8.223 0.498 RESID 8 (S): N 116.463 116.463 117.001 -0.538 RESID 8 (S): HA 3.745 3.745 4.374 -0.629 RESID 8 (S): C 171.540 171.540 175.620 -4.080 RESID 8 (S): CA 60.322 60.322 60.968 -0.646 RESID 8 (S): CB 60.785 60.785 63.305 -2.520 RESID 8 (S): H 8.213 8.213 7.840 0.373 RESID 9 (F): N 121.530 121.530 123.594 -2.064 RESID 9 (F): HA 4.405 4.405 4.523 -0.118 RESID 9 (F): C 174.481 174.481 176.483 -2.002 RESID 9 (F): CA 58.488 58.488 60.141 -1.653 RESID 9 (F): CB 36.397 36.397 39.635 -3.238 RESID 9 (F): H 7.387 7.387 7.406 -0.019 RESID 10 (Q): N 119.460 119.460 119.356 0.104 RESID 10 (Q): HA 3.516 3.516 3.876 -0.360 RESID 10 (Q): C 176.083 176.083 178.760 -2.677 RESID 10 (Q): CA 56.595 56.595 59.071 -2.476 RESID 10 (Q): CB 23.672 23.672 28.814 -5.142 RESID 10 (Q): H 8.335 8.335 7.998 0.337 RESID 11 (V): N 119.513 119.513 120.094 -0.581 RESID 11 (V): HA 3.300 3.300 3.785 -0.485 RESID 11 (V): C 174.535 174.535 177.549 -3.014 RESID 11 (V): CA 65.180 65.180 66.635 -1.455 RESID 11 (V): CB 28.300 28.300 31.853 -3.553 RESID 11 (V): H 8.127 8.127 7.741 0.386 RESID 12 (D): N 120.959 120.959 120.701 0.258 RESID 12 (D): HA 4.414 4.414 4.473 -0.059 RESID 12 (D): C 177.940 177.940 178.334 -0.394 RESID 12 (D): CA 55.349 55.349 57.973 -2.624 RESID 12 (D): CB 37.275 37.275 40.700 -3.425 RESID 12 (D): H 8.116 8.116 7.716 0.400 RESID 13 (C): N 119.479 119.479 118.449 1.030 RESID 13 (C): HA 4.015 4.015 4.139 -0.124 RESID 13 (C): C 175.349 175.349 176.565 -1.216 RESID 13 (C): CA 62.384 62.384 63.364 -0.980 RESID 13 (C): CB 23.610 23.610 26.799 -3.189 RESID 13 (C): H 8.448 8.448 7.862 0.586 RESID 14 (F): N 121.085 121.085 121.178 -0.093 RESID 14 (F): HA 4.460 4.460 4.225 0.235 RESID 14 (F): C 174.143 174.143 177.151 -3.008 RESID 14 (F): CA 59.902 59.902 60.557 -0.655 RESID 14 (F): CB 35.907 35.907 38.961 -3.054 RESID 14 (F): H 8.244 8.244 7.614 0.630 RESID 15 (L): N 118.069 118.069 119.376 -1.307 RESID 15 (L): HA 3.735 3.735 3.735 -0.000 RESID 15 (L): C 176.261 176.261 178.858 -2.597 RESID 15 (L): CA 55.494 55.494 58.015 -2.521 RESID 15 (L): CB 36.676 36.676 41.076 -4.400 RESID 15 (L): H 9.072 9.072 8.176 0.896 RESID 16 (W): N 120.587 120.587 120.299 0.288 RESID 16 (W): HA 3.660 3.660 4.202 -0.542 RESID 16 (W): C 173.925 173.925 178.024 -4.099 RESID 16 (W): CA 61.127 61.127 61.942 -0.815 RESID 16 (W): CB 26.247 26.247 29.532 -3.285 RESID 16 (W): H 8.142 8.142 8.571 -0.429 RESID 17 (H): N 117.927 117.927 117.651 0.276 RESID 17 (H): HA 4.022 4.022 4.421 -0.399 RESID 17 (H): C 173.650 173.650 176.483 -2.833 RESID 17 (H): CA 57.350 57.350 59.116 -1.766 RESID 17 (H): CB 25.231 25.231 30.267 -5.036 RESID 17 (H): H 7.697 7.697 7.584 0.113 RESID 18 (V): N 118.787 118.787 118.644 0.143 RESID 18 (V): HA 2.949 2.949 3.606 -0.657 RESID 18 (V): C 174.321 174.321 177.546 -3.225 RESID 18 (V): CA 64.400 64.400 65.583 -1.183 RESID 18 (V): CB 28.400 28.400 31.735 -3.335 RESID 18 (V): H 7.651 7.651 7.407 0.244 RESID 19 (R): N 118.108 118.108 118.584 -0.476 RESID 19 (R): HA 3.661 3.661 4.210 -0.549 RESID 19 (R): C 174.575 174.575 178.286 -3.711 RESID 19 (R): CA 57.558 57.558 59.232 -1.674 RESID 19 (R): CB 28.140 28.140 30.154 -2.014 RESID 19 (R): H 7.602 7.602 7.949 -0.347 RESID 20 (K): N 121.889 121.889 119.026 2.863 RESID 20 (K): HA 3.530 3.530 3.987 -0.457 RESID 20 (K): C 174.970 174.970 178.818 -3.848 RESID 20 (K): CA 55.292 55.292 57.805 -2.513 RESID 20 (K): CB 28.420 28.420 31.796 -3.376 RESID 20 (K): H 8.304 8.304 7.604 0.700 RESID 21 (R): N 118.825 118.825 118.483 0.342 RESID 21 (R): HA 3.915 3.915 4.138 -0.223 RESID 21 (R): C 176.513 176.513 177.273 -0.760 RESID 21 (R): CA 55.003 55.003 58.170 -3.167 RESID 21 (R): CB 26.002 26.002 29.984 -3.982 RESID 21 (R): H 7.772 7.772 7.613 0.159 RESID 22 (F): N 120.501 120.501 119.207 1.294 RESID 22 (F): HA 3.899 3.899 4.323 -0.424 RESID 22 (F): C 173.880 173.880 176.232 -2.352 RESID 22 (F): CA 58.542 58.542 60.724 -2.182 RESID 22 (F): CB 35.961 35.961 39.811 -3.850 RESID 22 (F): H 7.799 7.799 7.597 0.202 RESID 23 (A): N 123.040 123.040 120.746 2.294 RESID 23 (A): HA 3.720 3.720 4.015 -0.295 RESID 23 (A): C 179.545 179.545 179.795 -0.250 RESID 23 (A): CA 51.750 51.750 55.234 -3.484 RESID 23 (A): CB 15.970 15.970 18.172 -2.202 RESID 23 (A): H 8.627 8.627 8.318 0.309 RESID 24 (D): N 121.514 121.514 117.755 3.759 RESID 24 (D): HA 4.323 4.323 4.510 -0.187 RESID 24 (D): C 175.020 175.020 177.359 -2.339 RESID 24 (D): CA 53.645 53.645 56.287 -2.642 RESID 24 (D): CB 37.158 37.158 40.932 -3.774 RESID 24 (D): H 8.846 8.846 8.021 0.825 RESID 25 (Q): N 118.127 118.127 117.608 0.519 RESID 25 (Q): HA 4.159 4.159 4.310 -0.151 RESID 25 (Q): C 171.680 171.680 174.972 -3.292 RESID 25 (Q): CA 53.101 53.101 55.702 -2.600 RESID 25 (Q): CB 25.351 25.351 29.645 -4.294 RESID 25 (Q): H 7.192 7.192 7.476 -0.284 RESID 26 (E): N 112.361 112.361 117.247 -4.886 RESID 26 (E): HA 3.906 3.906 3.845 0.061 RESID 26 (E): C 173.060 173.060 175.752 -2.692 RESID 26 (E): CA 54.352 54.352 57.401 -3.049 RESID 26 (E): CB 22.759 22.759 27.655 -4.896 RESID 26 (E): H 7.975 7.975 7.800 0.175 RESID 27 (L): N 115.873 115.873 117.313 -1.440 RESID 27 (L): HA 4.043 4.043 4.279 -0.236 RESID 27 (L): C 172.610 172.610 176.082 -3.472 RESID 27 (L): CA 50.921 50.921 54.236 -3.315 RESID 27 (L): CB 40.359 40.359 42.655 -2.296 RESID 27 (L): H 5.781 5.781 7.301 -1.520 RESID 28 (G): N 103.011 103.011 107.998 -4.987 RESID 28 (G): C 172.297 172.297 173.502 -1.205 RESID 28 (G): CA 41.348 41.348 44.473 -3.125 RESID 28 (G): H 7.785 7.785 7.573 0.212 RESID 29 (D): N 122.671 122.671 123.886 -1.215 RESID 29 (D): HA 4.720 4.720 4.817 -0.097 RESID 29 (D): C 172.137 172.137 176.869 -4.732 RESID 29 (D): CA 48.748 48.748 53.044 -4.296 RESID 29 (D): CB 38.519 38.519 43.578 -5.059 RESID 29 (D): H 7.515 7.515 7.966 -0.451 RESID 30 (A): N 119.757 119.757 123.402 -3.645 RESID 30 (A): HA 4.240 4.240 4.214 0.026 RESID 30 (A): CA 54.400 54.400 56.272 -1.872 RESID 30 (A): CB 12.540 12.540 16.854 -4.314 RESID 30 (A): H 8.492 8.492 8.635 -0.143 RESID 31 (P): HA 4.361 4.361 4.355 0.006 RESID 31 (P): C 175.699 175.699 177.852 -2.153 RESID 31 (P): CA 63.220 63.220 65.076 -1.856 RESID 31 (P): CB 28.336 28.336 31.576 -3.240 RESID 32 (F): N 119.824 119.824 119.105 0.719 RESID 32 (F): HA 3.885 3.885 4.561 -0.676 RESID 32 (F): C 176.949 176.949 176.678 0.271 RESID 32 (F): CA 59.685 59.685 60.710 -1.025 RESID 32 (F): CB 36.778 36.778 40.367 -3.589 RESID 32 (F): H 7.949 7.949 7.885 0.064 RESID 33 (L): N 121.755 121.755 120.899 0.856 RESID 33 (L): HA 4.063 4.063 3.989 0.074 RESID 33 (L): C 176.490 176.490 178.034 -1.544 RESID 33 (L): CA 54.968 54.968 58.207 -3.239 RESID 33 (L): CB 38.335 38.335 42.017 -3.682 RESID 33 (L): H 8.386 8.386 8.141 0.245 RESID 34 (D): N 121.771 121.771 119.576 2.195 RESID 34 (D): HA 4.399 4.399 4.308 0.091 RESID 34 (D): C 176.196 176.196 178.487 -2.291 RESID 34 (D): CA 54.871 54.871 58.341 -3.470 RESID 34 (D): CB 38.471 38.471 40.738 -2.267 RESID 34 (D): H 8.252 8.252 7.987 0.265 RESID 35 (R): N 119.119 119.119 119.120 -0.001 RESID 35 (R): HA 3.818 3.818 3.986 -0.168 RESID 35 (R): C 175.752 175.752 178.614 -2.862 RESID 35 (R): CA 57.302 57.302 58.907 -1.605 RESID 35 (R): CB 27.486 27.486 30.333 -2.847 RESID 35 (R): H 8.197 8.197 7.444 0.753 RESID 36 (L): N 120.940 120.940 120.201 0.739 RESID 36 (L): HA 3.872 3.872 3.873 -0.001 RESID 36 (L): C 177.676 177.676 178.885 -1.209 RESID 36 (L): CA 55.818 55.818 57.729 -1.911 RESID 36 (L): CB 40.156 40.156 41.811 -1.655 RESID 36 (L): H 7.735 7.735 7.719 0.016 RESID 37 (R): N 120.596 120.596 118.118 2.478 RESID 37 (R): HA 4.241 4.241 3.960 0.281 RESID 37 (R): C 174.571 174.571 178.842 -4.271 RESID 37 (R): CA 56.891 56.891 59.731 -2.840 RESID 37 (R): CB 27.936 27.936 29.831 -1.895 RESID 37 (R): H 8.006 8.006 7.941 0.065 RESID 38 (R): N 121.436 121.436 118.240 3.196 RESID 38 (R): HA 3.987 3.987 4.067 -0.080 RESID 38 (R): C 177.290 177.290 177.883 -0.593 RESID 38 (R): CA 57.131 57.131 59.057 -1.926 RESID 38 (R): CB 27.450 27.450 30.181 -2.731 RESID 38 (R): H 8.307 8.307 7.728 0.579 RESID 39 (D): N 120.034 120.034 117.268 2.766 RESID 39 (D): HA 4.529 4.529 4.677 -0.148 RESID 39 (D): C 174.864 174.864 178.210 -3.346 RESID 39 (D): CA 53.700 53.700 56.849 -3.149 RESID 39 (D): CB 37.158 37.158 40.843 -3.685 RESID 39 (D): H 8.737 8.737 8.025 0.712 RESID 40 (Q): N 121.853 121.853 120.064 1.789 RESID 40 (Q): HA 2.999 2.999 4.200 -1.201 RESID 40 (Q): C 175.010 175.010 178.372 -3.362 RESID 40 (Q): CA 56.747 56.747 59.398 -2.651 RESID 40 (Q): CB 25.196 25.196 29.023 -3.827 RESID 40 (Q): H 7.954 7.954 8.308 -0.354 RESID 41 (K): N 117.346 117.346 119.384 -2.038 RESID 41 (K): HA 3.914 3.914 4.094 -0.180 RESID 41 (K): C 177.117 177.117 179.302 -2.185 RESID 41 (K): CA 56.689 56.689 59.301 -2.612 RESID 41 (K): CB 29.446 29.446 32.059 -2.613 RESID 41 (K): H 7.014 7.014 7.603 -0.589 RESID 42 (S): N 115.844 115.844 116.390 -0.546 RESID 42 (S): HA 4.262 4.262 4.340 -0.078 RESID 42 (S): C 175.262 175.262 176.499 -1.237 RESID 42 (S): CA 58.256 58.256 61.234 -2.978 RESID 42 (S): CB 59.683 59.683 62.939 -3.256 RESID 42 (S): H 7.875 7.875 7.687 0.188 RESID 43 (L): N 123.254 123.254 123.011 0.243 RESID 43 (L): HA 4.082 4.082 4.131 -0.049 RESID 43 (L): C 176.505 176.505 178.953 -2.448 RESID 43 (L): CA 55.621 55.621 58.394 -2.773 RESID 43 (L): CB 38.460 38.460 42.126 -3.666 RESID 43 (L): H 8.736 8.736 8.446 0.290 RESID 44 (R): N 118.877 118.877 118.076 0.801 RESID 44 (R): HA 4.011 4.011 3.974 0.037 RESID 44 (R): C 177.379 177.379 178.968 -1.589 RESID 44 (R): CA 56.911 56.911 59.566 -2.655 RESID 44 (R): CB 26.602 26.602 30.024 -3.422 RESID 44 (R): H 7.686 7.686 7.784 -0.098 RESID 45 (G): N 107.372 107.372 106.257 1.115 RESID 45 (G): C 173.935 173.935 175.797 -1.862 RESID 45 (G): CA 44.395 44.395 46.496 -2.101 RESID 45 (G): H 7.762 7.762 8.116 -0.354 RESID 46 (R): N 123.780 123.780 121.837 1.943 RESID 46 (R): HA 3.902 3.902 4.201 -0.299 RESID 46 (R): C 175.910 175.910 178.414 -2.504 RESID 46 (R): CA 56.375 56.375 58.270 -1.895 RESID 46 (R): CB 28.851 28.851 30.158 -1.307 RESID 46 (R): H 8.381 8.381 7.543 0.838 RESID 47 (G): N 107.330 107.330 107.236 0.094 RESID 47 (G): C 173.406 173.406 176.058 -2.652 RESID 47 (G): CA 45.429 45.429 46.709 -1.280 RESID 47 (G): H 8.782 8.782 7.723 1.059 RESID 48 (S): N 116.214 116.214 117.242 -1.028 RESID 48 (S): HA 4.200 4.200 4.176 0.024 RESID 48 (S): C 174.824 174.824 177.133 -2.309 RESID 48 (S): CA 58.531 58.531 61.558 -3.027 RESID 48 (S): CB 59.837 59.837 62.628 -2.791 RESID 48 (S): H 7.737 7.737 7.623 0.114 RESID 49 (T): N 118.158 118.158 118.237 -0.079 RESID 49 (T): HA 3.885 3.885 3.983 -0.098 RESID 49 (T): C 173.322 173.322 176.246 -2.924 RESID 49 (T): CA 63.385 63.385 64.906 -1.521 RESID 49 (T): CB 65.997 65.997 68.585 -2.588 RESID 49 (T): H 7.784 7.784 7.440 0.344 RESID 50 (L): N 118.727 118.727 120.716 -1.989 RESID 50 (L): HA 4.050 4.050 4.286 -0.236 RESID 50 (L): C 174.153 174.153 177.528 -3.375 RESID 50 (L): CA 52.580 52.580 55.162 -2.582 RESID 50 (L): CB 39.994 39.994 42.369 -2.375 RESID 50 (L): H 7.734 7.734 7.572 0.162 RESID 51 (G): N 108.894 108.894 107.592 1.302 RESID 51 (G): C 171.597 171.597 174.060 -2.463 RESID 51 (G): CA 43.400 43.400 45.363 -1.963 RESID 51 (G): H 7.698 7.698 7.693 0.005 RESID 52 (L): N 119.252 119.252 119.964 -0.712 RESID 52 (L): HA 4.638 4.638 4.569 0.069 RESID 52 (L): C 172.244 172.244 176.293 -4.049 RESID 52 (L): CA 50.261 50.261 54.248 -3.987 RESID 52 (L): CB 42.411 42.411 44.795 -2.384 RESID 52 (L): H 7.661 7.661 7.606 0.055 RESID 53 (D): N 121.433 121.433 124.464 -3.031 RESID 53 (D): HA 4.658 4.658 4.660 -0.002 RESID 53 (D): C 174.204 174.204 177.284 -3.080 RESID 53 (D): CA 50.435 50.435 54.983 -4.548 RESID 53 (D): CB 40.206 40.206 41.753 -1.547 RESID 53 (D): H 8.127 8.127 8.506 -0.379 RESID 54 (I): N 125.804 125.804 127.421 -1.617 RESID 54 (I): HA 3.797 3.797 3.685 0.112 RESID 54 (I): C 176.613 176.613 177.024 -0.411 RESID 54 (I): CA 62.133 62.133 64.290 -2.158 RESID 54 (I): CB 35.036 35.036 38.476 -3.440 RESID 54 (I): H 8.788 8.788 8.727 0.061 RESID 55 (E): N 125.797 125.797 118.695 7.102 RESID 55 (E): HA 4.009 4.009 3.993 0.016 RESID 55 (E): C 176.730 176.730 178.895 -2.165 RESID 55 (E): CA 57.998 57.998 59.896 -1.898 RESID 55 (E): CB 25.895 25.895 29.094 -3.199 RESID 55 (E): H 8.945 8.945 8.774 0.171 RESID 56 (T): N 117.286 117.286 114.156 3.130 RESID 56 (T): HA 3.817 3.817 4.131 -0.314 RESID 56 (T): C 174.617 174.617 175.681 -1.064 RESID 56 (T): CA 63.766 63.766 65.443 -1.677 RESID 56 (T): CB 65.452 65.452 68.511 -3.059 RESID 56 (T): H 8.240 8.240 7.884 0.356 RESID 57 (A): N 125.072 125.072 123.114 1.958 RESID 57 (A): HA 4.230 4.230 4.121 0.109 RESID 57 (A): C 176.346 176.346 179.044 -2.698 RESID 57 (A): CA 52.650 52.650 54.817 -2.167 RESID 57 (A): CB 17.400 17.400 18.196 -0.796 RESID 57 (A): H 8.121 8.121 7.989 0.132 RESID 58 (T): N 115.752 115.752 113.167 2.585 RESID 58 (T): HA 3.632 3.632 4.005 -0.372 RESID 58 (T): C 172.862 172.862 176.810 -3.948 RESID 58 (T): CA 65.100 65.100 65.740 -0.640 RESID 58 (T): CB 66.100 66.100 68.850 -2.750 RESID 58 (T): H 8.381 8.381 8.197 0.184 RESID 59 (R): N 120.537 120.537 120.966 -0.429 RESID 59 (R): HA 3.911 3.911 3.861 0.050 RESID 59 (R): C 176.099 176.099 178.422 -2.323 RESID 59 (R): CA 56.616 56.616 59.552 -2.936 RESID 59 (R): CB 27.022 27.022 29.918 -2.896 RESID 59 (R): H 7.245 7.245 7.523 -0.278 RESID 60 (A): N 121.996 121.996 121.008 0.988 RESID 60 (A): HA 4.120 4.120 4.031 0.089 RESID 60 (A): C 178.745 178.745 179.238 -0.493 RESID 60 (A): CA 52.000 52.000 54.649 -2.649 RESID 60 (A): CB 15.824 15.824 18.434 -2.610 RESID 60 (A): H 7.489 7.489 8.030 -0.541 RESID 61 (G): N 108.024 108.024 105.721 2.303 RESID 61 (G): C 171.515 171.515 175.656 -4.141 RESID 61 (G): CA 43.797 43.797 46.129 -2.332 RESID 61 (G): H 8.721 8.721 8.132 0.589 RESID 62 (K): N 123.393 123.393 122.001 1.392 RESID 62 (K): HA 1.780 1.780 2.434 -0.654 RESID 62 (K): C 174.612 174.612 178.497 -3.885 RESID 62 (K): CA 56.683 56.683 59.222 -2.539 RESID 62 (K): CB 29.920 29.920 31.970 -2.050 RESID 62 (K): H 7.683 7.683 8.100 -0.417 RESID 63 (Q): N 114.582 114.582 116.058 -1.476 RESID 63 (Q): HA 3.920 3.920 3.955 -0.035 RESID 63 (Q): C 176.294 176.294 178.453 -2.159 RESID 63 (Q): CA 55.604 55.604 58.338 -2.734 RESID 63 (Q): CB 25.557 25.557 28.846 -3.289 RESID 63 (Q): H 6.637 6.637 7.350 -0.713 RESID 64 (I): N 119.051 119.051 118.018 1.033 RESID 64 (I): HA 3.571 3.571 3.729 -0.158 RESID 64 (I): C 175.402 175.402 177.610 -2.208 RESID 64 (I): CA 62.529 62.529 64.737 -2.208 RESID 64 (I): CB 36.198 36.198 37.652 -1.454 RESID 64 (I): H 7.092 7.092 7.101 -0.009 RESID 65 (V): N 118.800 118.800 120.486 -1.686 RESID 65 (V): HA 3.386 3.386 3.469 -0.083 RESID 65 (V): C 174.546 174.546 178.043 -3.497 RESID 65 (V): CA 64.500 64.500 66.721 -2.221 RESID 65 (V): CB 28.300 28.300 31.146 -2.846 RESID 65 (V): H 8.103 8.103 7.862 0.241 RESID 66 (E): N 118.966 118.966 118.827 0.139 RESID 66 (E): HA 3.810 3.810 3.970 -0.160 RESID 66 (E): C 176.292 176.292 179.295 -3.003 RESID 66 (E): CA 57.618 57.618 59.287 -1.669 RESID 66 (E): CB 26.391 26.391 29.313 -2.922 RESID 66 (E): H 8.654 8.654 7.501 1.153 RESID 67 (R): N 118.499 118.499 118.631 -0.132 RESID 67 (R): HA 3.990 3.990 4.030 -0.040 RESID 67 (R): C 176.039 176.039 179.259 -3.220 RESID 67 (R): CA 56.996 56.996 58.927 -1.931 RESID 67 (R): CB 26.783 26.783 30.189 -3.406 RESID 67 (R): H 7.270 7.270 7.765 -0.495 RESID 68 (I): N 120.031 120.031 115.282 4.749 RESID 68 (I): HA 3.721 3.721 3.954 -0.233 RESID 68 (I): C 176.061 176.061 176.381 -0.320 RESID 68 (I): CA 61.970 61.970 64.040 -2.070 RESID 68 (I): CB 35.254 35.254 37.505 -2.251 RESID 68 (I): H 7.569 7.569 8.281 -0.712 RESID 69 (L): N 118.859 118.859 117.692 1.167 RESID 69 (L): HA 4.127 4.127 4.543 -0.416 RESID 69 (L): C 176.859 176.859 178.499 -1.640 RESID 69 (L): CA 54.525 54.525 56.404 -1.879 RESID 69 (L): CB 38.150 38.150 42.742 -4.592 RESID 69 (L): H 8.305 8.305 7.297 1.008 RESID 70 (K): N 119.685 119.685 118.754 0.931 RESID 70 (K): HA 4.098 4.098 4.171 -0.073 RESID 70 (K): C 175.484 175.484 178.529 -3.045 RESID 70 (K): CA 55.580 55.580 58.547 -2.966 RESID 70 (K): CB 29.700 29.700 32.412 -2.712 RESID 70 (K): H 7.748 7.748 7.434 0.314 RESID 71 (E): N 118.055 118.055 118.778 -0.723 RESID 71 (E): HA 4.175 4.175 4.286 -0.111 RESID 71 (E): C 174.094 174.094 177.006 -2.912 RESID 71 (E): CA 54.411 54.411 57.618 -3.207 RESID 71 (E): CB 27.038 27.038 29.265 -2.227 RESID 71 (E): H 7.644 7.644 7.961 -0.317 RESID 72 (E): N 118.922 118.922 118.098 0.824 RESID 72 (E): HA 4.164 4.164 4.383 -0.219 RESID 72 (E): C 172.677 172.677 176.678 -4.001 RESID 72 (E): CA 53.047 53.047 56.956 -3.909 RESID 72 (E): CB 25.297 25.297 30.302 -5.005 RESID 72 (E): H 7.603 7.603 8.453 -0.850 N HA C CA CB H RESID 3 (S): 2.419 -0.248 -1.901 -1.960 -2.839 0.050 RESID 4 (N): 2.693 -0.174 -0.817 -2.749 -5.121 0.376 RESID 5 (T): 6.981 -0.001 -0.485 -1.312 -3.136 0.602 RESID 6 (V): 3.257 -0.628 -2.501 -0.115 -3.434 0.068 RESID 7 (S): 0.379 0.165 -2.993 -3.042 -2.861 0.498 RESID 8 (S): -0.538 -0.629 -4.080 -0.646 -2.520 0.373 RESID 9 (F): -2.064 -0.118 -2.002 -1.653 -3.238 -0.019 RESID 10 (Q): 0.104 -0.360 -2.677 -2.476 -5.142 0.337 RESID 11 (V): -0.581 -0.485 -3.014 -1.455 -3.553 0.386 RESID 12 (D): 0.258 -0.059 -0.394 -2.624 -3.425 0.400 RESID 13 (C): 1.030 -0.124 -1.216 -0.980 -3.189 0.586 RESID 14 (F): -0.093 0.235 -3.008 -0.655 -3.054 0.630 RESID 15 (L): -1.307 -0.000 -2.597 -2.521 -4.400 0.896 RESID 16 (W): 0.288 -0.542 -4.099 -0.815 -3.285 -0.429 RESID 17 (H): 0.276 -0.399 -2.833 -1.766 -5.036 0.113 RESID 18 (V): 0.143 -0.657 -3.225 -1.183 -3.335 0.244 RESID 19 (R): -0.476 -0.549 -3.711 -1.674 -2.014 -0.347 RESID 20 (K): 2.863 -0.457 -3.848 -2.513 -3.376 0.700 RESID 21 (R): 0.342 -0.223 -0.760 -3.167 -3.982 0.159 RESID 22 (F): 1.294 -0.424 -2.352 -2.182 -3.850 0.202 RESID 23 (A): 2.294 -0.295 -0.250 -3.484 -2.202 0.309 RESID 24 (D): 3.759 -0.187 -2.339 -2.642 -3.774 0.825 RESID 25 (Q): 0.519 -0.151 -3.292 -2.600 -4.294 -0.284 RESID 26 (E): -4.886 0.061 -2.692 -3.049 -4.896 0.175 RESID 27 (L): -1.440 -0.236 -3.472 -3.315 -2.296 -1.520 RESID 28 (G): -4.987 ----- -1.205 -3.125 ----- 0.212 RESID 29 (D): -1.215 -0.097 -4.732 -4.296 -5.059 -0.451 RESID 30 (A): -3.645 0.026 ----- -1.872 -4.314 -0.143 RESID 31 (P): ----- 0.006 -2.153 -1.856 -3.240 ----- RESID 32 (F): 0.719 -0.676 0.271 -1.025 -3.589 0.064 RESID 33 (L): 0.856 0.074 -1.544 -3.239 -3.682 0.245 RESID 34 (D): 2.195 0.091 -2.291 -3.470 -2.267 0.265 RESID 35 (R): -0.001 -0.168 -2.862 -1.605 -2.847 0.753 RESID 36 (L): 0.739 -0.001 -1.209 -1.911 -1.655 0.016 RESID 37 (R): 2.478 0.281 -4.271 -2.840 -1.895 0.065 RESID 38 (R): 3.196 -0.080 -0.593 -1.926 -2.731 0.579 RESID 39 (D): 2.766 -0.148 -3.346 -3.149 -3.685 0.712 RESID 40 (Q): 1.789 -1.201 -3.362 -2.651 -3.827 -0.354 RESID 41 (K): -2.038 -0.180 -2.185 -2.612 -2.613 -0.589 RESID 42 (S): -0.546 -0.078 -1.237 -2.978 -3.256 0.188 RESID 43 (L): 0.243 -0.049 -2.448 -2.773 -3.666 0.290 RESID 44 (R): 0.801 0.037 -1.589 -2.655 -3.422 -0.098 RESID 45 (G): 1.115 ----- -1.862 -2.101 ----- -0.354 RESID 46 (R): 1.943 -0.299 -2.504 -1.895 -1.307 0.838 RESID 47 (G): 0.094 ----- -2.652 -1.280 ----- 1.059 RESID 48 (S): -1.028 0.024 -2.309 -3.027 -2.791 0.114 RESID 49 (T): -0.079 -0.098 -2.924 -1.521 -2.588 0.344 RESID 50 (L): -1.989 -0.236 -3.375 -2.582 -2.375 0.162 RESID 51 (G): 1.302 ----- -2.463 -1.963 ----- 0.005 RESID 52 (L): -0.712 0.069 -4.049 -3.987 -2.384 0.055 RESID 53 (D): -3.031 -0.002 -3.080 -4.548 -1.547 -0.379 RESID 54 (I): -1.617 0.112 -0.411 -2.158 -3.440 0.061 RESID 55 (E): 7.102 0.016 -2.165 -1.898 -3.199 0.171 RESID 56 (T): 3.130 -0.314 -1.064 -1.677 -3.059 0.356 RESID 57 (A): 1.958 0.109 -2.698 -2.167 -0.796 0.132 RESID 58 (T): 2.585 -0.372 -3.948 -0.640 -2.750 0.184 RESID 59 (R): -0.429 0.050 -2.323 -2.936 -2.896 -0.278 RESID 60 (A): 0.988 0.089 -0.493 -2.649 -2.610 -0.541 RESID 61 (G): 2.303 ----- -4.141 -2.332 ----- 0.589 RESID 62 (K): 1.392 -0.654 -3.885 -2.539 -2.050 -0.417 RESID 63 (Q): -1.476 -0.035 -2.159 -2.734 -3.289 -0.713 RESID 64 (I): 1.033 -0.158 -2.208 -2.208 -1.454 -0.009 RESID 65 (V): -1.686 -0.083 -3.497 -2.221 -2.846 0.241 RESID 66 (E): 0.139 -0.160 -3.003 -1.669 -2.922 1.153 RESID 67 (R): -0.132 -0.040 -3.220 -1.931 -3.406 -0.495 RESID 68 (I): 4.749 -0.233 -0.320 -2.070 -2.251 -0.712 RESID 69 (L): 1.167 -0.416 -1.640 -1.879 -4.592 1.008 RESID 70 (K): 0.931 -0.073 -3.045 -2.966 -2.712 0.314 RESID 71 (E): -0.723 -0.111 -2.912 -3.207 -2.227 -0.317 RESID 72 (E): 0.824 -0.219 -4.001 -3.909 -5.005 -0.850 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 69 Average Difference: -0.590 +/- 2.190 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 76 Average Difference: 0.165 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.695 ppm Count: 70 Average Difference: 2.437 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 2.462 ppm Count: 71 Average Difference: 2.302 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 3.305 ppm Count: 66 Average Difference: 3.162 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 69 Average Difference: -0.128 +/- 0.489 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.532 0.171 RESID 2 (D): C 173.678 173.678 175.270 -1.592 RESID 2 (D): CA 51.357 51.357 54.522 -3.165 RESID 2 (D): CB 39.114 39.114 41.245 -2.131 RESID 3 (S): N 118.993 118.993 117.677 1.316 RESID 3 (S): HA 4.237 4.237 4.399 -0.162 RESID 3 (S): C 173.240 173.240 175.562 -2.322 RESID 3 (S): CA 57.300 57.300 59.708 -2.408 RESID 3 (S): CB 60.653 60.653 64.430 -3.777 RESID 3 (S): H 8.745 8.745 8.615 0.130 RESID 4 (N): N 122.369 122.369 119.609 2.760 RESID 4 (N): HA 4.576 4.576 4.730 -0.154 RESID 4 (N): C 176.101 176.101 176.893 -0.792 RESID 4 (N): CA 52.488 52.488 55.126 -2.638 RESID 4 (N): CB 33.507 33.507 39.015 -5.508 RESID 4 (N): H 8.865 8.865 8.752 0.113 RESID 5 (T): N 122.349 122.349 114.657 7.692 RESID 5 (T): HA 4.330 4.330 4.396 -0.067 RESID 5 (T): C 174.576 174.576 175.385 -0.809 RESID 5 (T): CA 63.330 63.330 64.097 -0.767 RESID 5 (T): CB 66.155 66.155 69.398 -3.243 RESID 5 (T): H 8.200 8.200 8.031 0.169 RESID 6 (V): N 124.255 124.255 121.515 2.740 RESID 6 (V): HA 3.480 3.480 3.942 -0.462 RESID 6 (V): C 174.988 174.988 177.215 -2.227 RESID 6 (V): CA 64.919 64.919 65.129 -0.210 RESID 6 (V): CB 28.699 28.699 32.026 -3.327 RESID 6 (V): H 7.590 7.590 7.419 0.171 RESID 7 (S): N 116.402 116.402 116.187 0.215 RESID 7 (S): HA 4.459 4.459 4.239 0.220 RESID 7 (S): C 173.494 173.494 176.076 -2.582 RESID 7 (S): CA 59.174 59.174 62.456 -3.282 RESID 7 (S): CB 60.020 60.020 62.999 -2.979 RESID 7 (S): H 8.721 8.721 8.136 0.585 RESID 8 (S): N 116.463 116.463 117.132 -0.669 RESID 8 (S): HA 3.745 3.745 4.353 -0.608 RESID 8 (S): C 171.540 171.540 176.067 -4.527 RESID 8 (S): CA 60.322 60.322 60.839 -0.517 RESID 8 (S): CB 60.785 60.785 63.141 -2.356 RESID 8 (S): H 8.213 8.213 7.861 0.352 RESID 9 (F): N 121.530 121.530 123.324 -1.794 RESID 9 (F): HA 4.405 4.405 4.593 -0.188 RESID 9 (F): C 174.481 174.481 176.716 -2.235 RESID 9 (F): CA 58.488 58.488 59.853 -1.365 RESID 9 (F): CB 36.397 36.397 39.768 -3.371 RESID 9 (F): H 7.387 7.387 7.302 0.085 RESID 10 (Q): N 119.460 119.460 118.993 0.467 RESID 10 (Q): HA 3.516 3.516 3.886 -0.370 RESID 10 (Q): C 176.083 176.083 178.734 -2.651 RESID 10 (Q): CA 56.595 56.595 59.251 -2.655 RESID 10 (Q): CB 23.672 23.672 28.980 -5.308 RESID 10 (Q): H 8.335 8.335 8.005 0.330 RESID 11 (V): N 119.513 119.513 116.077 3.436 RESID 11 (V): HA 3.300 3.300 3.809 -0.509 RESID 11 (V): C 174.535 174.535 177.148 -2.613 RESID 11 (V): CA 65.180 65.180 66.026 -0.846 RESID 11 (V): CB 28.300 28.300 31.559 -3.259 RESID 11 (V): H 8.127 8.127 7.588 0.539 RESID 12 (D): N 120.959 120.959 121.612 -0.653 RESID 12 (D): HA 4.414 4.414 4.460 -0.046 RESID 12 (D): C 177.940 177.940 178.429 -0.489 RESID 12 (D): CA 55.349 55.349 57.632 -2.283 RESID 12 (D): CB 37.275 37.275 40.781 -3.506 RESID 12 (D): H 8.116 8.116 7.716 0.400 RESID 13 (C): N 119.479 119.479 118.031 1.448 RESID 13 (C): HA 4.015 4.015 4.143 -0.128 RESID 13 (C): C 175.349 175.349 176.776 -1.427 RESID 13 (C): CA 62.384 62.384 62.900 -0.516 RESID 13 (C): CB 23.610 23.610 26.684 -3.074 RESID 13 (C): H 8.448 8.448 7.749 0.699 RESID 14 (F): N 121.085 121.085 121.903 -0.818 RESID 14 (F): HA 4.460 4.460 4.298 0.162 RESID 14 (F): C 174.143 174.143 177.305 -3.162 RESID 14 (F): CA 59.902 59.902 61.084 -1.182 RESID 14 (F): CB 35.907 35.907 38.966 -3.059 RESID 14 (F): H 8.244 8.244 7.538 0.706 RESID 15 (L): N 118.069 118.069 119.434 -1.365 RESID 15 (L): HA 3.735 3.735 3.763 -0.028 RESID 15 (L): C 176.261 176.261 178.769 -2.508 RESID 15 (L): CA 55.494 55.494 59.029 -3.535 RESID 15 (L): CB 36.676 36.676 41.655 -4.979 RESID 15 (L): H 9.072 9.072 8.513 0.559 RESID 16 (W): N 120.587 120.587 119.411 1.176 RESID 16 (W): HA 3.660 3.660 4.275 -0.615 RESID 16 (W): C 173.925 173.925 178.005 -4.080 RESID 16 (W): CA 61.127 61.127 61.444 -0.317 RESID 16 (W): CB 26.247 26.247 29.686 -3.438 RESID 16 (W): H 8.142 8.142 8.186 -0.044 RESID 17 (H): N 117.927 117.927 118.648 -0.721 RESID 17 (H): HA 4.022 4.022 4.451 -0.429 RESID 17 (H): C 173.650 173.650 176.825 -3.175 RESID 17 (H): CA 57.350 57.350 59.426 -2.076 RESID 17 (H): CB 25.231 25.231 29.949 -4.718 RESID 17 (H): H 7.697 7.697 7.666 0.031 RESID 18 (V): N 118.787 118.787 119.331 -0.544 RESID 18 (V): HA 2.949 2.949 3.471 -0.522 RESID 18 (V): C 174.321 174.321 177.699 -3.378 RESID 18 (V): CA 64.400 64.400 65.860 -1.460 RESID 18 (V): CB 28.400 28.400 31.487 -3.087 RESID 18 (V): H 7.651 7.651 7.637 0.014 RESID 19 (R): N 118.108 118.108 118.417 -0.309 RESID 19 (R): HA 3.661 3.661 4.118 -0.457 RESID 19 (R): C 174.575 174.575 178.261 -3.686 RESID 19 (R): CA 57.558 57.558 59.224 -1.667 RESID 19 (R): CB 28.140 28.140 29.861 -1.721 RESID 19 (R): H 7.602 7.602 7.514 0.088 RESID 20 (K): N 121.889 121.889 119.315 2.574 RESID 20 (K): HA 3.530 3.530 4.024 -0.494 RESID 20 (K): C 174.970 174.970 178.814 -3.844 RESID 20 (K): CA 55.292 55.292 57.988 -2.696 RESID 20 (K): CB 28.420 28.420 32.227 -3.807 RESID 20 (K): H 8.304 8.304 7.855 0.449 RESID 21 (R): N 118.825 118.825 118.254 0.571 RESID 21 (R): HA 3.915 3.915 4.125 -0.210 RESID 21 (R): C 176.513 176.513 177.321 -0.808 RESID 21 (R): CA 55.003 55.003 58.469 -3.466 RESID 21 (R): CB 26.002 26.002 30.259 -4.257 RESID 21 (R): H 7.772 7.772 7.529 0.243 RESID 22 (F): N 120.501 120.501 119.439 1.062 RESID 22 (F): HA 3.899 3.899 4.354 -0.455 RESID 22 (F): C 173.880 173.880 175.900 -2.020 RESID 22 (F): CA 58.542 58.542 60.388 -1.846 RESID 22 (F): CB 35.961 35.961 39.676 -3.715 RESID 22 (F): H 7.799 7.799 7.542 0.257 RESID 23 (A): N 123.040 123.040 121.374 1.666 RESID 23 (A): HA 3.720 3.720 4.001 -0.281 RESID 23 (A): C 179.545 179.545 179.580 -0.035 RESID 23 (A): CA 51.750 51.750 55.073 -3.323 RESID 23 (A): CB 15.970 15.970 18.383 -2.413 RESID 23 (A): H 8.627 8.627 8.232 0.395 RESID 24 (D): N 121.514 121.514 117.871 3.643 RESID 24 (D): HA 4.323 4.323 4.531 -0.208 RESID 24 (D): C 175.020 175.020 177.507 -2.487 RESID 24 (D): CA 53.645 53.645 56.332 -2.687 RESID 24 (D): CB 37.158 37.158 40.973 -3.815 RESID 24 (D): H 8.846 8.846 7.958 0.888 RESID 25 (Q): N 118.127 118.127 117.581 0.546 RESID 25 (Q): HA 4.159 4.159 4.307 -0.148 RESID 25 (Q): C 171.680 171.680 174.920 -3.240 RESID 25 (Q): CA 53.101 53.101 55.726 -2.625 RESID 25 (Q): CB 25.351 25.351 29.633 -4.282 RESID 25 (Q): H 7.192 7.192 7.534 -0.342 RESID 26 (E): N 112.361 112.361 117.599 -5.238 RESID 26 (E): HA 3.906 3.906 3.851 0.055 RESID 26 (E): C 173.060 173.060 175.773 -2.713 RESID 26 (E): CA 54.352 54.352 57.252 -2.900 RESID 26 (E): CB 22.759 22.759 27.563 -4.804 RESID 26 (E): H 7.975 7.975 7.812 0.163 RESID 27 (L): N 115.873 115.873 118.156 -2.283 RESID 27 (L): HA 4.043 4.043 4.195 -0.152 RESID 27 (L): C 172.610 172.610 175.970 -3.360 RESID 27 (L): CA 50.921 50.921 54.551 -3.630 RESID 27 (L): CB 40.359 40.359 41.996 -1.637 RESID 27 (L): H 5.781 5.781 7.567 -1.786 RESID 28 (G): N 103.011 103.011 106.062 -3.051 RESID 28 (G): C 172.297 172.297 172.169 0.128 RESID 28 (G): CA 41.348 41.348 44.706 -3.358 RESID 28 (G): H 7.785 7.785 7.348 0.437 RESID 29 (D): N 122.671 122.671 119.077 3.594 RESID 29 (D): HA 4.720 4.720 4.921 -0.201 RESID 29 (D): C 172.137 172.137 177.939 -5.802 RESID 29 (D): CA 48.748 48.748 53.501 -4.753 RESID 29 (D): CB 38.519 38.519 43.011 -4.492 RESID 29 (D): H 7.515 7.515 8.307 -0.792 RESID 30 (A): N 119.757 119.757 122.711 -2.954 RESID 30 (A): HA 4.240 4.240 4.268 -0.028 RESID 30 (A): CA 54.400 54.400 56.057 -1.657 RESID 30 (A): CB 12.540 12.540 17.097 -4.557 RESID 30 (A): H 8.492 8.492 8.537 -0.045 RESID 31 (P): HA 4.361 4.361 4.187 0.174 RESID 31 (P): C 175.699 175.699 178.787 -3.088 RESID 31 (P): CA 63.220 63.220 65.931 -2.711 RESID 31 (P): CB 28.336 28.336 31.533 -3.197 RESID 32 (F): N 119.824 119.824 116.963 2.861 RESID 32 (F): HA 3.885 3.885 4.346 -0.461 RESID 32 (F): C 176.949 176.949 177.536 -0.587 RESID 32 (F): CA 59.685 59.685 61.596 -1.911 RESID 32 (F): CB 36.778 36.778 38.946 -2.168 RESID 32 (F): H 7.949 7.949 7.885 0.064 RESID 33 (L): N 121.755 121.755 120.249 1.506 RESID 33 (L): HA 4.063 4.063 3.834 0.229 RESID 33 (L): C 176.490 176.490 178.683 -2.193 RESID 33 (L): CA 54.968 54.968 58.687 -3.719 RESID 33 (L): CB 38.335 38.335 41.698 -3.363 RESID 33 (L): H 8.386 8.386 7.816 0.570 RESID 34 (D): N 121.771 121.771 119.195 2.576 RESID 34 (D): HA 4.399 4.399 4.338 0.061 RESID 34 (D): C 176.196 176.196 178.922 -2.726 RESID 34 (D): CA 54.871 54.871 58.103 -3.232 RESID 34 (D): CB 38.471 38.471 40.752 -2.280 RESID 34 (D): H 8.252 8.252 8.330 -0.078 RESID 35 (R): N 119.119 119.119 119.570 -0.451 RESID 35 (R): HA 3.818 3.818 3.960 -0.142 RESID 35 (R): C 175.752 175.752 178.677 -2.925 RESID 35 (R): CA 57.302 57.302 59.209 -1.907 RESID 35 (R): CB 27.486 27.486 30.247 -2.760 RESID 35 (R): H 8.197 8.197 7.601 0.596 RESID 36 (L): N 120.940 120.940 120.023 0.917 RESID 36 (L): HA 3.872 3.872 4.069 -0.197 RESID 36 (L): C 177.676 177.676 179.117 -1.441 RESID 36 (L): CA 55.818 55.818 58.434 -2.615 RESID 36 (L): CB 40.156 40.156 41.896 -1.740 RESID 36 (L): H 7.735 7.735 8.344 -0.609 RESID 37 (R): N 120.596 120.596 117.790 2.806 RESID 37 (R): HA 4.241 4.241 4.035 0.206 RESID 37 (R): C 174.571 174.571 178.894 -4.323 RESID 37 (R): CA 56.891 56.891 59.739 -2.848 RESID 37 (R): CB 27.936 27.936 29.891 -1.955 RESID 37 (R): H 8.006 8.006 7.656 0.350 RESID 38 (R): N 121.436 121.436 118.507 2.929 RESID 38 (R): HA 3.987 3.987 4.073 -0.086 RESID 38 (R): C 177.290 177.290 178.227 -0.937 RESID 38 (R): CA 57.131 57.131 59.178 -2.047 RESID 38 (R): CB 27.450 27.450 30.069 -2.619 RESID 38 (R): H 8.307 8.307 7.583 0.724 RESID 39 (D): N 120.034 120.034 117.987 2.047 RESID 39 (D): HA 4.529 4.529 4.652 -0.123 RESID 39 (D): C 174.864 174.864 177.731 -2.867 RESID 39 (D): CA 53.700 53.700 56.666 -2.966 RESID 39 (D): CB 37.158 37.158 41.726 -4.568 RESID 39 (D): H 8.737 8.737 7.674 1.063 RESID 40 (Q): N 121.853 121.853 120.753 1.100 RESID 40 (Q): HA 2.999 2.999 3.456 -0.457 RESID 40 (Q): C 175.010 175.010 177.783 -2.773 RESID 40 (Q): CA 56.747 56.747 59.132 -2.385 RESID 40 (Q): CB 25.196 25.196 28.565 -3.369 RESID 40 (Q): H 7.954 7.954 7.959 -0.005 RESID 41 (K): N 117.346 117.346 118.674 -1.328 RESID 41 (K): HA 3.914 3.914 4.027 -0.113 RESID 41 (K): C 177.117 177.117 179.298 -2.181 RESID 41 (K): CA 56.689 56.689 59.209 -2.521 RESID 41 (K): CB 29.446 29.446 31.994 -2.548 RESID 41 (K): H 7.014 7.014 7.563 -0.549 RESID 42 (S): N 115.844 115.844 115.918 -0.074 RESID 42 (S): HA 4.262 4.262 4.325 -0.063 RESID 42 (S): C 175.262 175.262 176.319 -1.057 RESID 42 (S): CA 58.256 58.256 61.124 -2.868 RESID 42 (S): CB 59.683 59.683 62.930 -3.247 RESID 42 (S): H 7.875 7.875 7.623 0.252 RESID 43 (L): N 123.254 123.254 122.809 0.445 RESID 43 (L): HA 4.082 4.082 4.040 0.042 RESID 43 (L): C 176.505 176.505 178.829 -2.324 RESID 43 (L): CA 55.621 55.621 58.510 -2.889 RESID 43 (L): CB 38.460 38.460 41.943 -3.483 RESID 43 (L): H 8.736 8.736 8.286 0.450 RESID 44 (R): N 118.877 118.877 118.062 0.815 RESID 44 (R): HA 4.011 4.011 4.012 -0.001 RESID 44 (R): C 177.379 177.379 178.942 -1.563 RESID 44 (R): CA 56.911 56.911 59.599 -2.688 RESID 44 (R): CB 26.602 26.602 30.144 -3.542 RESID 44 (R): H 7.686 7.686 7.951 -0.265 RESID 45 (G): N 107.372 107.372 105.840 1.532 RESID 45 (G): C 173.935 173.935 175.751 -1.816 RESID 45 (G): CA 44.395 44.395 46.252 -1.857 RESID 45 (G): H 7.762 7.762 7.936 -0.174 RESID 46 (R): N 123.780 123.780 121.928 1.852 RESID 46 (R): HA 3.902 3.902 4.264 -0.362 RESID 46 (R): C 175.910 175.910 178.299 -2.389 RESID 46 (R): CA 56.375 56.375 58.281 -1.906 RESID 46 (R): CB 28.851 28.851 30.260 -1.409 RESID 46 (R): H 8.381 8.381 7.579 0.802 RESID 47 (G): N 107.330 107.330 107.039 0.291 RESID 47 (G): C 173.406 173.406 175.843 -2.437 RESID 47 (G): CA 45.429 45.429 46.823 -1.394 RESID 47 (G): H 8.782 8.782 7.804 0.978 RESID 48 (S): N 116.214 116.214 117.501 -1.287 RESID 48 (S): HA 4.200 4.200 4.084 0.116 RESID 48 (S): C 174.824 174.824 177.009 -2.185 RESID 48 (S): CA 58.531 58.531 61.943 -3.412 RESID 48 (S): CB 59.837 59.837 63.068 -3.231 RESID 48 (S): H 7.737 7.737 7.630 0.107 RESID 49 (T): N 118.158 118.158 117.978 0.180 RESID 49 (T): HA 3.885 3.885 3.943 -0.058 RESID 49 (T): C 173.322 173.322 176.201 -2.879 RESID 49 (T): CA 63.385 63.385 64.808 -1.423 RESID 49 (T): CB 65.997 65.997 68.745 -2.748 RESID 49 (T): H 7.784 7.784 7.453 0.331 RESID 50 (L): N 118.727 118.727 120.591 -1.864 RESID 50 (L): HA 4.050 4.050 4.282 -0.232 RESID 50 (L): C 174.153 174.153 177.494 -3.341 RESID 50 (L): CA 52.580 52.580 54.856 -2.276 RESID 50 (L): CB 39.994 39.994 42.344 -2.350 RESID 50 (L): H 7.734 7.734 7.667 0.067 RESID 51 (G): N 108.894 108.894 107.757 1.137 RESID 51 (G): C 171.597 171.597 174.062 -2.465 RESID 51 (G): CA 43.400 43.400 45.390 -1.990 RESID 51 (G): H 7.698 7.698 7.690 0.008 RESID 52 (L): N 119.252 119.252 120.160 -0.908 RESID 52 (L): HA 4.638 4.638 4.567 0.071 RESID 52 (L): C 172.244 172.244 176.342 -4.098 RESID 52 (L): CA 50.261 50.261 54.097 -3.836 RESID 52 (L): CB 42.411 42.411 44.337 -1.926 RESID 52 (L): H 7.661 7.661 7.644 0.017 RESID 53 (D): N 121.433 121.433 124.588 -3.155 RESID 53 (D): HA 4.658 4.658 4.696 -0.038 RESID 53 (D): C 174.204 174.204 177.178 -2.974 RESID 53 (D): CA 50.435 50.435 55.077 -4.642 RESID 53 (D): CB 40.206 40.206 41.917 -1.711 RESID 53 (D): H 8.127 8.127 8.546 -0.419 RESID 54 (I): N 125.804 125.804 127.001 -1.197 RESID 54 (I): HA 3.797 3.797 3.718 0.079 RESID 54 (I): C 176.613 176.613 177.134 -0.521 RESID 54 (I): CA 62.133 62.133 64.429 -2.296 RESID 54 (I): CB 35.036 35.036 38.622 -3.586 RESID 54 (I): H 8.788 8.788 8.742 0.046 RESID 55 (E): N 125.797 125.797 117.649 8.148 RESID 55 (E): HA 4.009 4.009 3.936 0.073 RESID 55 (E): C 176.730 176.730 178.627 -1.897 RESID 55 (E): CA 57.998 57.998 59.665 -1.667 RESID 55 (E): CB 25.895 25.895 29.150 -3.255 RESID 55 (E): H 8.945 8.945 8.775 0.170 RESID 56 (T): N 117.286 117.286 113.549 3.737 RESID 56 (T): HA 3.817 3.817 4.116 -0.299 RESID 56 (T): C 174.617 174.617 175.937 -1.320 RESID 56 (T): CA 63.766 63.766 65.504 -1.738 RESID 56 (T): CB 65.452 65.452 68.267 -2.815 RESID 56 (T): H 8.240 8.240 7.635 0.605 RESID 57 (A): N 125.072 125.072 123.879 1.193 RESID 57 (A): HA 4.230 4.230 4.257 -0.027 RESID 57 (A): C 176.346 176.346 179.371 -3.025 RESID 57 (A): CA 52.650 52.650 54.869 -2.219 RESID 57 (A): CB 17.400 17.400 18.328 -0.928 RESID 57 (A): H 8.121 8.121 8.008 0.113 RESID 58 (T): N 115.752 115.752 109.518 6.234 RESID 58 (T): HA 3.632 3.632 4.023 -0.391 RESID 58 (T): C 172.862 172.862 176.465 -3.603 RESID 58 (T): CA 65.100 65.100 65.001 0.099 RESID 58 (T): CB 66.100 66.100 68.779 -2.679 RESID 58 (T): H 8.381 8.381 8.438 -0.057 RESID 59 (R): N 120.537 120.537 121.158 -0.621 RESID 59 (R): HA 3.911 3.911 4.241 -0.330 RESID 59 (R): C 176.099 176.099 177.747 -1.648 RESID 59 (R): CA 56.616 56.616 58.644 -2.028 RESID 59 (R): CB 27.022 27.022 30.573 -3.551 RESID 59 (R): H 7.245 7.245 7.318 -0.073 RESID 60 (A): N 121.996 121.996 121.820 0.176 RESID 60 (A): HA 4.120 4.120 4.148 -0.028 RESID 60 (A): C 178.745 178.745 179.661 -0.916 RESID 60 (A): CA 52.000 52.000 54.962 -2.962 RESID 60 (A): CB 15.824 15.824 18.417 -2.593 RESID 60 (A): H 7.489 7.489 8.368 -0.879 RESID 61 (G): N 108.024 108.024 104.910 3.114 RESID 61 (G): C 171.515 171.515 175.406 -3.891 RESID 61 (G): CA 43.797 43.797 46.006 -2.209 RESID 61 (G): H 8.721 8.721 8.150 0.571 RESID 62 (K): N 123.393 123.393 121.627 1.766 RESID 62 (K): HA 1.780 1.780 2.490 -0.710 RESID 62 (K): C 174.612 174.612 178.301 -3.689 RESID 62 (K): CA 56.683 56.683 58.939 -2.256 RESID 62 (K): CB 29.920 29.920 31.764 -1.844 RESID 62 (K): H 7.683 7.683 7.383 0.300 RESID 63 (Q): N 114.582 114.582 116.183 -1.601 RESID 63 (Q): HA 3.920 3.920 3.976 -0.056 RESID 63 (Q): C 176.294 176.294 178.601 -2.307 RESID 63 (Q): CA 55.604 55.604 58.389 -2.785 RESID 63 (Q): CB 25.557 25.557 28.796 -3.239 RESID 63 (Q): H 6.637 6.637 7.433 -0.796 RESID 64 (I): N 119.051 119.051 114.256 4.795 RESID 64 (I): HA 3.571 3.571 4.009 -0.438 RESID 64 (I): C 175.402 175.402 176.171 -0.769 RESID 64 (I): CA 62.529 62.529 63.576 -1.047 RESID 64 (I): CB 36.198 36.198 37.959 -1.761 RESID 64 (I): H 7.092 7.092 7.219 -0.127 RESID 65 (V): N 118.800 118.800 120.561 -1.761 RESID 65 (V): HA 3.386 3.386 3.868 -0.482 RESID 65 (V): C 174.546 174.546 177.395 -2.849 RESID 65 (V): CA 64.500 64.500 65.345 -0.845 RESID 65 (V): CB 28.300 28.300 32.493 -4.193 RESID 65 (V): H 8.103 8.103 7.145 0.958 RESID 66 (E): N 118.966 118.966 119.884 -0.918 RESID 66 (E): HA 3.810 3.810 3.893 -0.083 RESID 66 (E): C 176.292 176.292 179.302 -3.010 RESID 66 (E): CA 57.618 57.618 59.960 -2.342 RESID 66 (E): CB 26.391 26.391 29.512 -3.121 RESID 66 (E): H 8.654 8.654 7.701 0.953 RESID 67 (R): N 118.499 118.499 118.328 0.171 RESID 67 (R): HA 3.990 3.990 4.033 -0.043 RESID 67 (R): C 176.039 176.039 179.071 -3.032 RESID 67 (R): CA 56.996 56.996 58.713 -1.717 RESID 67 (R): CB 26.783 26.783 29.902 -3.119 RESID 67 (R): H 7.270 7.270 8.347 -1.077 RESID 68 (I): N 120.031 120.031 117.231 2.800 RESID 68 (I): HA 3.721 3.721 3.977 -0.256 RESID 68 (I): C 176.061 176.061 176.309 -0.248 RESID 68 (I): CA 61.970 61.970 63.862 -1.892 RESID 68 (I): CB 35.254 35.254 37.999 -2.745 RESID 68 (I): H 7.569 7.569 7.886 -0.317 RESID 69 (L): N 118.859 118.859 117.391 1.468 RESID 69 (L): HA 4.127 4.127 4.418 -0.291 RESID 69 (L): C 176.859 176.859 178.331 -1.472 RESID 69 (L): CA 54.525 54.525 56.286 -1.761 RESID 69 (L): CB 38.150 38.150 42.659 -4.509 RESID 69 (L): H 8.305 8.305 7.287 1.018 RESID 70 (K): N 119.685 119.685 118.433 1.252 RESID 70 (K): HA 4.098 4.098 4.184 -0.086 RESID 70 (K): C 175.484 175.484 178.320 -2.836 RESID 70 (K): CA 55.580 55.580 58.254 -2.674 RESID 70 (K): CB 29.700 29.700 32.409 -2.709 RESID 70 (K): H 7.748 7.748 7.402 0.346 RESID 71 (E): N 118.055 118.055 118.649 -0.594 RESID 71 (E): HA 4.175 4.175 4.296 -0.121 RESID 71 (E): C 174.094 174.094 176.947 -2.853 RESID 71 (E): CA 54.411 54.411 57.555 -3.144 RESID 71 (E): CB 27.038 27.038 29.226 -2.188 RESID 71 (E): H 7.644 7.644 8.006 -0.362 RESID 72 (E): N 118.922 118.922 118.114 0.808 RESID 72 (E): HA 4.164 4.164 4.394 -0.230 RESID 72 (E): C 172.677 172.677 176.702 -4.025 RESID 72 (E): CA 53.047 53.047 57.021 -3.974 RESID 72 (E): CB 25.297 25.297 30.382 -5.085 RESID 72 (E): H 7.603 7.603 8.551 -0.948 N HA C CA CB H RESID 3 (S): 1.316 -0.162 -2.322 -2.408 -3.777 0.130 RESID 4 (N): 2.760 -0.154 -0.792 -2.638 -5.508 0.113 RESID 5 (T): 7.692 -0.067 -0.809 -0.767 -3.243 0.169 RESID 6 (V): 2.740 -0.462 -2.227 -0.210 -3.327 0.171 RESID 7 (S): 0.215 0.220 -2.582 -3.282 -2.979 0.585 RESID 8 (S): -0.669 -0.608 -4.527 -0.517 -2.356 0.352 RESID 9 (F): -1.794 -0.188 -2.235 -1.365 -3.371 0.085 RESID 10 (Q): 0.467 -0.370 -2.651 -2.655 -5.308 0.330 RESID 11 (V): 3.436 -0.509 -2.613 -0.846 -3.259 0.539 RESID 12 (D): -0.653 -0.046 -0.489 -2.283 -3.506 0.400 RESID 13 (C): 1.448 -0.128 -1.427 -0.516 -3.074 0.699 RESID 14 (F): -0.818 0.162 -3.162 -1.182 -3.059 0.706 RESID 15 (L): -1.365 -0.028 -2.508 -3.535 -4.979 0.559 RESID 16 (W): 1.176 -0.615 -4.080 -0.317 -3.438 -0.044 RESID 17 (H): -0.721 -0.429 -3.175 -2.076 -4.718 0.031 RESID 18 (V): -0.544 -0.522 -3.378 -1.460 -3.087 0.014 RESID 19 (R): -0.309 -0.457 -3.686 -1.667 -1.721 0.088 RESID 20 (K): 2.574 -0.494 -3.844 -2.696 -3.807 0.449 RESID 21 (R): 0.571 -0.210 -0.808 -3.466 -4.257 0.243 RESID 22 (F): 1.062 -0.455 -2.020 -1.846 -3.715 0.257 RESID 23 (A): 1.666 -0.281 -0.035 -3.323 -2.413 0.395 RESID 24 (D): 3.643 -0.208 -2.487 -2.687 -3.815 0.888 RESID 25 (Q): 0.546 -0.148 -3.240 -2.625 -4.282 -0.342 RESID 26 (E): -5.238 0.055 -2.713 -2.900 -4.804 0.163 RESID 27 (L): -2.283 -0.152 -3.360 -3.630 -1.637 -1.786 RESID 28 (G): -3.051 ----- 0.128 -3.358 ----- 0.437 RESID 29 (D): 3.594 -0.201 -5.802 -4.753 -4.492 -0.792 RESID 30 (A): -2.954 -0.028 ----- -1.657 -4.557 -0.045 RESID 31 (P): ----- 0.174 -3.088 -2.711 -3.197 ----- RESID 32 (F): 2.861 -0.461 -0.587 -1.911 -2.168 0.064 RESID 33 (L): 1.506 0.229 -2.193 -3.719 -3.363 0.570 RESID 34 (D): 2.576 0.061 -2.726 -3.232 -2.280 -0.078 RESID 35 (R): -0.451 -0.142 -2.925 -1.907 -2.760 0.596 RESID 36 (L): 0.917 -0.197 -1.441 -2.615 -1.740 -0.609 RESID 37 (R): 2.806 0.206 -4.323 -2.848 -1.955 0.350 RESID 38 (R): 2.929 -0.086 -0.937 -2.047 -2.619 0.724 RESID 39 (D): 2.047 -0.123 -2.867 -2.966 -4.568 1.063 RESID 40 (Q): 1.100 -0.457 -2.773 -2.385 -3.369 -0.005 RESID 41 (K): -1.328 -0.113 -2.181 -2.521 -2.548 -0.549 RESID 42 (S): -0.074 -0.063 -1.057 -2.868 -3.247 0.252 RESID 43 (L): 0.445 0.042 -2.324 -2.889 -3.483 0.450 RESID 44 (R): 0.815 -0.001 -1.563 -2.688 -3.542 -0.265 RESID 45 (G): 1.532 ----- -1.816 -1.857 ----- -0.174 RESID 46 (R): 1.852 -0.362 -2.389 -1.906 -1.409 0.802 RESID 47 (G): 0.291 ----- -2.437 -1.394 ----- 0.978 RESID 48 (S): -1.287 0.116 -2.185 -3.412 -3.231 0.107 RESID 49 (T): 0.180 -0.058 -2.879 -1.423 -2.748 0.331 RESID 50 (L): -1.864 -0.232 -3.341 -2.276 -2.350 0.067 RESID 51 (G): 1.137 ----- -2.465 -1.990 ----- 0.008 RESID 52 (L): -0.908 0.071 -4.098 -3.836 -1.926 0.017 RESID 53 (D): -3.155 -0.038 -2.974 -4.642 -1.711 -0.419 RESID 54 (I): -1.197 0.079 -0.521 -2.296 -3.586 0.046 RESID 55 (E): 8.148 0.073 -1.897 -1.667 -3.255 0.170 RESID 56 (T): 3.737 -0.299 -1.320 -1.738 -2.815 0.605 RESID 57 (A): 1.193 -0.027 -3.025 -2.219 -0.928 0.113 RESID 58 (T): 6.234 -0.391 -3.603 0.099 -2.679 -0.057 RESID 59 (R): -0.621 -0.330 -1.648 -2.028 -3.551 -0.073 RESID 60 (A): 0.176 -0.028 -0.916 -2.962 -2.593 -0.879 RESID 61 (G): 3.114 ----- -3.891 -2.209 ----- 0.571 RESID 62 (K): 1.766 -0.710 -3.689 -2.256 -1.844 0.300 RESID 63 (Q): -1.601 -0.056 -2.307 -2.785 -3.239 -0.796 RESID 64 (I): 4.795 -0.438 -0.769 -1.047 -1.761 -0.127 RESID 65 (V): -1.761 -0.482 -2.849 -0.845 -4.193 0.958 RESID 66 (E): -0.918 -0.083 -3.010 -2.342 -3.121 0.953 RESID 67 (R): 0.171 -0.043 -3.032 -1.717 -3.119 -1.077 RESID 68 (I): 2.800 -0.256 -0.248 -1.892 -2.745 -0.317 RESID 69 (L): 1.468 -0.291 -1.472 -1.761 -4.509 1.018 RESID 70 (K): 1.252 -0.086 -2.836 -2.674 -2.709 0.346 RESID 71 (E): -0.594 -0.121 -2.853 -3.144 -2.188 -0.362 RESID 72 (E): 0.808 -0.230 -4.025 -3.974 -5.085 -0.948 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 69 Average Difference: -0.832 +/- 2.372 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 76 Average Difference: 0.163 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 2.669 ppm Count: 70 Average Difference: 2.399 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 2.506 ppm Count: 71 Average Difference: 2.300 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 3.319 ppm Count: 66 Average Difference: 3.163 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 69 Average Difference: -0.138 +/- 0.535 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.025 -0.322 RESID 2 (D): C 173.678 173.678 174.753 -1.075 RESID 2 (D): CA 51.357 51.357 54.257 -2.900 RESID 2 (D): CB 39.114 39.114 42.586 -3.472 RESID 3 (S): N 118.993 118.993 118.695 0.298 RESID 3 (S): HA 4.237 4.237 4.412 -0.175 RESID 3 (S): C 173.240 173.240 175.210 -1.970 RESID 3 (S): CA 57.300 57.300 59.971 -2.671 RESID 3 (S): CB 60.653 60.653 64.221 -3.568 RESID 3 (S): H 8.745 8.745 8.810 -0.065 RESID 4 (N): N 122.369 122.369 119.747 2.622 RESID 4 (N): HA 4.576 4.576 4.741 -0.165 RESID 4 (N): C 176.101 176.101 176.296 -0.195 RESID 4 (N): CA 52.488 52.488 55.347 -2.859 RESID 4 (N): CB 33.507 33.507 38.833 -5.326 RESID 4 (N): H 8.865 8.865 8.773 0.092 RESID 5 (T): N 122.349 122.349 115.330 7.019 RESID 5 (T): HA 4.330 4.330 4.327 0.003 RESID 5 (T): C 174.576 174.576 175.641 -1.065 RESID 5 (T): CA 63.330 63.330 64.647 -1.317 RESID 5 (T): CB 66.155 66.155 68.749 -2.594 RESID 5 (T): H 8.200 8.200 8.115 0.085 RESID 6 (V): N 124.255 124.255 118.304 5.951 RESID 6 (V): HA 3.480 3.480 3.977 -0.497 RESID 6 (V): C 174.988 174.988 177.176 -2.188 RESID 6 (V): CA 64.919 64.919 64.743 0.175 RESID 6 (V): CB 28.699 28.699 32.518 -3.819 RESID 6 (V): H 7.590 7.590 7.833 -0.243 RESID 7 (S): N 116.402 116.402 116.328 0.074 RESID 7 (S): HA 4.459 4.459 4.356 0.103 RESID 7 (S): C 173.494 173.494 176.463 -2.969 RESID 7 (S): CA 59.174 59.174 61.859 -2.685 RESID 7 (S): CB 60.020 60.020 62.991 -2.971 RESID 7 (S): H 8.721 8.721 8.227 0.494 RESID 8 (S): N 116.463 116.463 116.985 -0.522 RESID 8 (S): HA 3.745 3.745 4.370 -0.625 RESID 8 (S): C 171.540 171.540 175.771 -4.231 RESID 8 (S): CA 60.322 60.322 61.132 -0.810 RESID 8 (S): CB 60.785 60.785 63.238 -2.453 RESID 8 (S): H 8.213 8.213 7.800 0.413 RESID 9 (F): N 121.530 121.530 123.075 -1.545 RESID 9 (F): HA 4.405 4.405 4.539 -0.134 RESID 9 (F): C 174.481 174.481 176.972 -2.491 RESID 9 (F): CA 58.488 58.488 60.282 -1.794 RESID 9 (F): CB 36.397 36.397 39.627 -3.230 RESID 9 (F): H 7.387 7.387 7.406 -0.019 RESID 10 (Q): N 119.460 119.460 119.358 0.102 RESID 10 (Q): HA 3.516 3.516 3.849 -0.333 RESID 10 (Q): C 176.083 176.083 178.596 -2.513 RESID 10 (Q): CA 56.595 56.595 59.185 -2.590 RESID 10 (Q): CB 23.672 23.672 28.867 -5.195 RESID 10 (Q): H 8.335 8.335 8.416 -0.081 RESID 11 (V): N 119.513 119.513 120.044 -0.531 RESID 11 (V): HA 3.300 3.300 3.720 -0.420 RESID 11 (V): C 174.535 174.535 177.159 -2.624 RESID 11 (V): CA 65.180 65.180 67.007 -1.827 RESID 11 (V): CB 28.300 28.300 31.990 -3.690 RESID 11 (V): H 8.127 8.127 7.797 0.330 RESID 12 (D): N 120.959 120.959 120.572 0.387 RESID 12 (D): HA 4.414 4.414 4.482 -0.068 RESID 12 (D): C 177.940 177.940 178.501 -0.561 RESID 12 (D): CA 55.349 55.349 57.606 -2.257 RESID 12 (D): CB 37.275 37.275 40.849 -3.574 RESID 12 (D): H 8.116 8.116 7.719 0.397 RESID 13 (C): N 119.479 119.479 118.279 1.200 RESID 13 (C): HA 4.015 4.015 4.063 -0.048 RESID 13 (C): C 175.349 175.349 176.482 -1.133 RESID 13 (C): CA 62.384 62.384 63.812 -1.428 RESID 13 (C): CB 23.610 23.610 27.473 -3.862 RESID 13 (C): H 8.448 8.448 7.894 0.554 RESID 14 (F): N 121.085 121.085 121.569 -0.484 RESID 14 (F): HA 4.460 4.460 4.287 0.173 RESID 14 (F): C 174.143 174.143 176.932 -2.789 RESID 14 (F): CA 59.902 59.902 60.913 -1.011 RESID 14 (F): CB 35.907 35.907 38.993 -3.087 RESID 14 (F): H 8.244 8.244 7.559 0.685 RESID 15 (L): N 118.069 118.069 118.479 -0.410 RESID 15 (L): HA 3.735 3.735 3.789 -0.054 RESID 15 (L): C 176.261 176.261 178.723 -2.462 RESID 15 (L): CA 55.494 55.494 58.216 -2.722 RESID 15 (L): CB 36.676 36.676 41.579 -4.903 RESID 15 (L): H 9.072 9.072 8.106 0.966 RESID 16 (W): N 120.587 120.587 119.775 0.812 RESID 16 (W): HA 3.660 3.660 4.365 -0.705 RESID 16 (W): C 173.925 173.925 177.856 -3.931 RESID 16 (W): CA 61.127 61.127 61.623 -0.496 RESID 16 (W): CB 26.247 26.247 29.749 -3.502 RESID 16 (W): H 8.142 8.142 7.746 0.396 RESID 17 (H): N 117.927 117.927 118.876 -0.949 RESID 17 (H): HA 4.022 4.022 4.521 -0.498 RESID 17 (H): C 173.650 173.650 176.782 -3.132 RESID 17 (H): CA 57.350 57.350 59.359 -2.009 RESID 17 (H): CB 25.231 25.231 30.096 -4.865 RESID 17 (H): H 7.697 7.697 7.645 0.052 RESID 18 (V): N 118.787 118.787 118.762 0.025 RESID 18 (V): HA 2.949 2.949 3.607 -0.658 RESID 18 (V): C 174.321 174.321 177.677 -3.356 RESID 18 (V): CA 64.400 64.400 66.013 -1.613 RESID 18 (V): CB 28.400 28.400 31.426 -3.026 RESID 18 (V): H 7.651 7.651 7.679 -0.028 RESID 19 (R): N 118.108 118.108 118.553 -0.445 RESID 19 (R): HA 3.661 3.661 4.177 -0.516 RESID 19 (R): C 174.575 174.575 178.339 -3.764 RESID 19 (R): CA 57.558 57.558 59.198 -1.640 RESID 19 (R): CB 28.140 28.140 29.930 -1.790 RESID 19 (R): H 7.602 7.602 7.493 0.109 RESID 20 (K): N 121.889 121.889 119.246 2.643 RESID 20 (K): HA 3.530 3.530 4.125 -0.595 RESID 20 (K): C 174.970 174.970 178.814 -3.844 RESID 20 (K): CA 55.292 55.292 58.066 -2.775 RESID 20 (K): CB 28.420 28.420 32.325 -3.905 RESID 20 (K): H 8.304 8.304 7.772 0.532 RESID 21 (R): N 118.825 118.825 118.305 0.520 RESID 21 (R): HA 3.915 3.915 4.110 -0.195 RESID 21 (R): C 176.513 176.513 177.279 -0.766 RESID 21 (R): CA 55.003 55.003 58.554 -3.551 RESID 21 (R): CB 26.002 26.002 30.165 -4.163 RESID 21 (R): H 7.772 7.772 7.664 0.108 RESID 22 (F): N 120.501 120.501 118.713 1.788 RESID 22 (F): HA 3.899 3.899 4.320 -0.421 RESID 22 (F): C 173.880 173.880 176.251 -2.371 RESID 22 (F): CA 58.542 58.542 60.856 -2.314 RESID 22 (F): CB 35.961 35.961 39.660 -3.699 RESID 22 (F): H 7.799 7.799 7.566 0.233 RESID 23 (A): N 123.040 123.040 121.175 1.865 RESID 23 (A): HA 3.720 3.720 3.990 -0.270 RESID 23 (A): C 179.545 179.545 180.060 -0.515 RESID 23 (A): CA 51.750 51.750 55.199 -3.449 RESID 23 (A): CB 15.970 15.970 18.181 -2.211 RESID 23 (A): H 8.627 8.627 7.950 0.677 RESID 24 (D): N 121.514 121.514 117.585 3.929 RESID 24 (D): HA 4.323 4.323 4.525 -0.202 RESID 24 (D): C 175.020 175.020 177.207 -2.187 RESID 24 (D): CA 53.645 53.645 56.257 -2.611 RESID 24 (D): CB 37.158 37.158 40.784 -3.626 RESID 24 (D): H 8.846 8.846 7.884 0.962 RESID 25 (Q): N 118.127 118.127 117.574 0.553 RESID 25 (Q): HA 4.159 4.159 4.291 -0.132 RESID 25 (Q): C 171.680 171.680 174.929 -3.249 RESID 25 (Q): CA 53.101 53.101 55.474 -2.373 RESID 25 (Q): CB 25.351 25.351 29.627 -4.276 RESID 25 (Q): H 7.192 7.192 7.458 -0.266 RESID 26 (E): N 112.361 112.361 117.420 -5.059 RESID 26 (E): HA 3.906 3.906 3.852 0.054 RESID 26 (E): C 173.060 173.060 175.882 -2.822 RESID 26 (E): CA 54.352 54.352 57.515 -3.163 RESID 26 (E): CB 22.759 22.759 27.679 -4.920 RESID 26 (E): H 7.975 7.975 7.801 0.174 RESID 27 (L): N 115.873 115.873 118.074 -2.201 RESID 27 (L): HA 4.043 4.043 4.306 -0.263 RESID 27 (L): C 172.610 172.610 175.443 -2.833 RESID 27 (L): CA 50.921 50.921 53.901 -2.980 RESID 27 (L): CB 40.359 40.359 42.264 -1.905 RESID 27 (L): H 5.781 5.781 7.270 -1.489 RESID 28 (G): N 103.011 103.011 106.116 -3.105 RESID 28 (G): C 172.297 172.297 173.321 -1.024 RESID 28 (G): CA 41.348 41.348 43.810 -2.462 RESID 28 (G): H 7.785 7.785 7.468 0.317 RESID 29 (D): N 122.671 122.671 120.132 2.539 RESID 29 (D): HA 4.720 4.720 4.812 -0.092 RESID 29 (D): C 172.137 172.137 177.512 -5.375 RESID 29 (D): CA 48.748 48.748 53.346 -4.598 RESID 29 (D): CB 38.519 38.519 43.120 -4.601 RESID 29 (D): H 7.515 7.515 8.311 -0.796 RESID 30 (A): N 119.757 119.757 123.001 -3.244 RESID 30 (A): HA 4.240 4.240 4.226 0.014 RESID 30 (A): CA 54.400 54.400 56.358 -1.958 RESID 30 (A): CB 12.540 12.540 17.192 -4.652 RESID 30 (A): H 8.492 8.492 8.644 -0.152 RESID 31 (P): HA 4.361 4.361 4.212 0.149 RESID 31 (P): C 175.699 175.699 178.717 -3.018 RESID 31 (P): CA 63.220 63.220 65.757 -2.537 RESID 31 (P): CB 28.336 28.336 31.463 -3.127 RESID 32 (F): N 119.824 119.824 117.843 1.981 RESID 32 (F): HA 3.885 3.885 4.146 -0.261 RESID 32 (F): C 176.949 176.949 177.672 -0.723 RESID 32 (F): CA 59.685 59.685 62.197 -2.512 RESID 32 (F): CB 36.778 36.778 39.019 -2.241 RESID 32 (F): H 7.949 7.949 7.680 0.269 RESID 33 (L): N 121.755 121.755 118.989 2.766 RESID 33 (L): HA 4.063 4.063 3.988 0.075 RESID 33 (L): C 176.490 176.490 178.759 -2.269 RESID 33 (L): CA 54.968 54.968 58.494 -3.526 RESID 33 (L): CB 38.335 38.335 41.821 -3.486 RESID 33 (L): H 8.386 8.386 7.751 0.635 RESID 34 (D): N 121.771 121.771 119.684 2.087 RESID 34 (D): HA 4.399 4.399 4.344 0.055 RESID 34 (D): C 176.196 176.196 179.233 -3.037 RESID 34 (D): CA 54.871 54.871 57.990 -3.119 RESID 34 (D): CB 38.471 38.471 40.799 -2.328 RESID 34 (D): H 8.252 8.252 7.930 0.322 RESID 35 (R): N 119.119 119.119 119.417 -0.298 RESID 35 (R): HA 3.818 3.818 4.024 -0.206 RESID 35 (R): C 175.752 175.752 178.879 -3.127 RESID 35 (R): CA 57.302 57.302 58.986 -1.685 RESID 35 (R): CB 27.486 27.486 30.185 -2.699 RESID 35 (R): H 8.197 8.197 7.474 0.723 RESID 36 (L): N 120.940 120.940 120.665 0.275 RESID 36 (L): HA 3.872 3.872 4.107 -0.235 RESID 36 (L): C 177.676 177.676 179.174 -1.498 RESID 36 (L): CA 55.818 55.818 58.299 -2.481 RESID 36 (L): CB 40.156 40.156 41.764 -1.608 RESID 36 (L): H 7.735 7.735 8.096 -0.361 RESID 37 (R): N 120.596 120.596 118.002 2.594 RESID 37 (R): HA 4.241 4.241 4.063 0.178 RESID 37 (R): C 174.571 174.571 178.951 -4.380 RESID 37 (R): CA 56.891 56.891 59.809 -2.918 RESID 37 (R): CB 27.936 27.936 29.920 -1.984 RESID 37 (R): H 8.006 8.006 7.868 0.138 RESID 38 (R): N 121.436 121.436 118.878 2.558 RESID 38 (R): HA 3.987 3.987 4.088 -0.101 RESID 38 (R): C 177.290 177.290 178.200 -0.910 RESID 38 (R): CA 57.131 57.131 59.059 -1.928 RESID 38 (R): CB 27.450 27.450 30.260 -2.810 RESID 38 (R): H 8.307 8.307 7.649 0.658 RESID 39 (D): N 120.034 120.034 117.993 2.041 RESID 39 (D): HA 4.529 4.529 4.699 -0.170 RESID 39 (D): C 174.864 174.864 177.949 -3.085 RESID 39 (D): CA 53.700 53.700 56.887 -3.187 RESID 39 (D): CB 37.158 37.158 41.471 -4.314 RESID 39 (D): H 8.737 8.737 7.801 0.936 RESID 40 (Q): N 121.853 121.853 120.411 1.442 RESID 40 (Q): HA 2.999 2.999 3.618 -0.619 RESID 40 (Q): C 175.010 175.010 177.769 -2.759 RESID 40 (Q): CA 56.747 56.747 59.129 -2.382 RESID 40 (Q): CB 25.196 25.196 28.559 -3.363 RESID 40 (Q): H 7.954 7.954 8.219 -0.265 RESID 41 (K): N 117.346 117.346 118.760 -1.414 RESID 41 (K): HA 3.914 3.914 4.040 -0.126 RESID 41 (K): C 177.117 177.117 179.339 -2.222 RESID 41 (K): CA 56.689 56.689 59.212 -2.523 RESID 41 (K): CB 29.446 29.446 31.995 -2.549 RESID 41 (K): H 7.014 7.014 7.583 -0.569 RESID 42 (S): N 115.844 115.844 115.903 -0.059 RESID 42 (S): HA 4.262 4.262 4.341 -0.079 RESID 42 (S): C 175.262 175.262 176.315 -1.053 RESID 42 (S): CA 58.256 58.256 61.046 -2.790 RESID 42 (S): CB 59.683 59.683 62.948 -3.265 RESID 42 (S): H 7.875 7.875 7.656 0.219 RESID 43 (L): N 123.254 123.254 123.282 -0.028 RESID 43 (L): HA 4.082 4.082 4.096 -0.014 RESID 43 (L): C 176.505 176.505 178.805 -2.300 RESID 43 (L): CA 55.621 55.621 58.618 -2.997 RESID 43 (L): CB 38.460 38.460 42.075 -3.615 RESID 43 (L): H 8.736 8.736 8.357 0.379 RESID 44 (R): N 118.877 118.877 117.872 1.005 RESID 44 (R): HA 4.011 4.011 4.029 -0.018 RESID 44 (R): C 177.379 177.379 179.031 -1.652 RESID 44 (R): CA 56.911 56.911 59.622 -2.711 RESID 44 (R): CB 26.602 26.602 30.084 -3.482 RESID 44 (R): H 7.686 7.686 8.143 -0.457 RESID 45 (G): N 107.372 107.372 105.971 1.401 RESID 45 (G): C 173.935 173.935 175.761 -1.826 RESID 45 (G): CA 44.395 44.395 46.315 -1.920 RESID 45 (G): H 7.762 7.762 7.929 -0.167 RESID 46 (R): N 123.780 123.780 121.963 1.817 RESID 46 (R): HA 3.902 3.902 4.180 -0.278 RESID 46 (R): C 175.910 175.910 178.271 -2.361 RESID 46 (R): CA 56.375 56.375 58.226 -1.851 RESID 46 (R): CB 28.851 28.851 30.239 -1.388 RESID 46 (R): H 8.381 8.381 7.480 0.901 RESID 47 (G): N 107.330 107.330 107.003 0.327 RESID 47 (G): C 173.406 173.406 175.893 -2.487 RESID 47 (G): CA 45.429 45.429 46.752 -1.323 RESID 47 (G): H 8.782 8.782 7.868 0.914 RESID 48 (S): N 116.214 116.214 117.417 -1.203 RESID 48 (S): HA 4.200 4.200 4.103 0.097 RESID 48 (S): C 174.824 174.824 176.975 -2.151 RESID 48 (S): CA 58.531 58.531 62.010 -3.479 RESID 48 (S): CB 59.837 59.837 63.021 -3.184 RESID 48 (S): H 7.737 7.737 7.632 0.105 RESID 49 (T): N 118.158 118.158 118.310 -0.152 RESID 49 (T): HA 3.885 3.885 3.955 -0.070 RESID 49 (T): C 173.322 173.322 176.228 -2.906 RESID 49 (T): CA 63.385 63.385 64.985 -1.600 RESID 49 (T): CB 65.997 65.997 68.823 -2.826 RESID 49 (T): H 7.784 7.784 7.447 0.337 RESID 50 (L): N 118.727 118.727 120.220 -1.493 RESID 50 (L): HA 4.050 4.050 4.284 -0.234 RESID 50 (L): C 174.153 174.153 177.393 -3.240 RESID 50 (L): CA 52.580 52.580 55.015 -2.435 RESID 50 (L): CB 39.994 39.994 42.499 -2.505 RESID 50 (L): H 7.734 7.734 7.644 0.090 RESID 51 (G): N 108.894 108.894 107.647 1.247 RESID 51 (G): C 171.597 171.597 174.055 -2.458 RESID 51 (G): CA 43.400 43.400 45.306 -1.906 RESID 51 (G): H 7.698 7.698 7.708 -0.010 RESID 52 (L): N 119.252 119.252 120.182 -0.930 RESID 52 (L): HA 4.638 4.638 4.565 0.073 RESID 52 (L): C 172.244 172.244 176.400 -4.156 RESID 52 (L): CA 50.261 50.261 54.162 -3.901 RESID 52 (L): CB 42.411 42.411 44.357 -1.946 RESID 52 (L): H 7.661 7.661 7.685 -0.024 RESID 53 (D): N 121.433 121.433 124.522 -3.089 RESID 53 (D): HA 4.658 4.658 4.696 -0.038 RESID 53 (D): C 174.204 174.204 177.177 -2.973 RESID 53 (D): CA 50.435 50.435 55.099 -4.664 RESID 53 (D): CB 40.206 40.206 41.992 -1.786 RESID 53 (D): H 8.127 8.127 8.544 -0.417 RESID 54 (I): N 125.804 125.804 126.711 -0.907 RESID 54 (I): HA 3.797 3.797 3.721 0.076 RESID 54 (I): C 176.613 176.613 177.176 -0.563 RESID 54 (I): CA 62.133 62.133 64.292 -2.159 RESID 54 (I): CB 35.036 35.036 38.636 -3.600 RESID 54 (I): H 8.788 8.788 8.726 0.062 RESID 55 (E): N 125.797 125.797 118.215 7.582 RESID 55 (E): HA 4.009 4.009 3.936 0.073 RESID 55 (E): C 176.730 176.730 178.807 -2.077 RESID 55 (E): CA 57.998 57.998 59.702 -1.704 RESID 55 (E): CB 25.895 25.895 29.100 -3.205 RESID 55 (E): H 8.945 8.945 8.780 0.165 RESID 56 (T): N 117.286 117.286 112.226 5.060 RESID 56 (T): HA 3.817 3.817 4.113 -0.296 RESID 56 (T): C 174.617 174.617 176.145 -1.528 RESID 56 (T): CA 63.766 63.766 65.334 -1.568 RESID 56 (T): CB 65.452 65.452 68.669 -3.217 RESID 56 (T): H 8.240 8.240 7.794 0.446 RESID 57 (A): N 125.072 125.072 123.874 1.198 RESID 57 (A): HA 4.230 4.230 4.202 0.028 RESID 57 (A): C 176.346 176.346 179.274 -2.928 RESID 57 (A): CA 52.650 52.650 54.867 -2.217 RESID 57 (A): CB 17.400 17.400 18.336 -0.936 RESID 57 (A): H 8.121 8.121 7.787 0.334 RESID 58 (T): N 115.752 115.752 109.627 6.125 RESID 58 (T): HA 3.632 3.632 4.124 -0.492 RESID 58 (T): C 172.862 172.862 176.440 -3.578 RESID 58 (T): CA 65.100 65.100 64.923 0.177 RESID 58 (T): CB 66.100 66.100 68.952 -2.852 RESID 58 (T): H 8.381 8.381 8.247 0.134 RESID 59 (R): N 120.537 120.537 120.898 -0.361 RESID 59 (R): HA 3.911 3.911 4.237 -0.326 RESID 59 (R): C 176.099 176.099 177.739 -1.640 RESID 59 (R): CA 56.616 56.616 58.715 -2.099 RESID 59 (R): CB 27.022 27.022 30.465 -3.443 RESID 59 (R): H 7.245 7.245 7.348 -0.103 RESID 60 (A): N 121.996 121.996 122.602 -0.606 RESID 60 (A): HA 4.120 4.120 4.201 -0.081 RESID 60 (A): C 178.745 178.745 179.428 -0.683 RESID 60 (A): CA 52.000 52.000 54.841 -2.841 RESID 60 (A): CB 15.824 15.824 18.564 -2.740 RESID 60 (A): H 7.489 7.489 8.274 -0.785 RESID 61 (G): N 108.024 108.024 105.136 2.888 RESID 61 (G): C 171.515 171.515 175.423 -3.908 RESID 61 (G): CA 43.797 43.797 46.282 -2.485 RESID 61 (G): H 8.721 8.721 8.219 0.502 RESID 62 (K): N 123.393 123.393 121.954 1.439 RESID 62 (K): HA 1.780 1.780 2.585 -0.805 RESID 62 (K): C 174.612 174.612 178.465 -3.853 RESID 62 (K): CA 56.683 56.683 59.147 -2.464 RESID 62 (K): CB 29.920 29.920 31.928 -2.009 RESID 62 (K): H 7.683 7.683 7.385 0.298 RESID 63 (Q): N 114.582 114.582 116.406 -1.824 RESID 63 (Q): HA 3.920 3.920 3.971 -0.051 RESID 63 (Q): C 176.294 176.294 178.511 -2.217 RESID 63 (Q): CA 55.604 55.604 58.302 -2.698 RESID 63 (Q): CB 25.557 25.557 28.740 -3.183 RESID 63 (Q): H 6.637 6.637 7.372 -0.735 RESID 64 (I): N 119.051 119.051 120.049 -0.998 RESID 64 (I): HA 3.571 3.571 3.559 0.012 RESID 64 (I): C 175.402 175.402 178.089 -2.687 RESID 64 (I): CA 62.529 62.529 65.412 -2.883 RESID 64 (I): CB 36.198 36.198 37.841 -1.643 RESID 64 (I): H 7.092 7.092 7.142 -0.050 RESID 65 (V): N 118.800 118.800 118.980 -0.180 RESID 65 (V): HA 3.386 3.386 3.483 -0.097 RESID 65 (V): C 174.546 174.546 177.753 -3.207 RESID 65 (V): CA 64.500 64.500 66.520 -2.021 RESID 65 (V): CB 28.300 28.300 31.166 -2.866 RESID 65 (V): H 8.103 8.103 7.767 0.336 RESID 66 (E): N 118.966 118.966 119.199 -0.233 RESID 66 (E): HA 3.810 3.810 3.982 -0.172 RESID 66 (E): C 176.292 176.292 179.222 -2.930 RESID 66 (E): CA 57.618 57.618 59.174 -1.556 RESID 66 (E): CB 26.391 26.391 29.292 -2.901 RESID 66 (E): H 8.654 8.654 7.456 1.198 RESID 67 (R): N 118.499 118.499 118.780 -0.281 RESID 67 (R): HA 3.990 3.990 4.035 -0.045 RESID 67 (R): C 176.039 176.039 179.268 -3.229 RESID 67 (R): CA 56.996 56.996 58.928 -1.932 RESID 67 (R): CB 26.783 26.783 30.247 -3.463 RESID 67 (R): H 7.270 7.270 7.815 -0.545 RESID 68 (I): N 120.031 120.031 115.048 4.983 RESID 68 (I): HA 3.721 3.721 4.122 -0.401 RESID 68 (I): C 176.061 176.061 176.977 -0.916 RESID 68 (I): CA 61.970 61.970 63.917 -1.947 RESID 68 (I): CB 35.254 35.254 37.855 -2.601 RESID 68 (I): H 7.569 7.569 8.369 -0.800 RESID 69 (L): N 118.859 118.859 121.647 -2.788 RESID 69 (L): HA 4.127 4.127 4.734 -0.607 RESID 69 (L): C 176.859 176.859 178.469 -1.610 RESID 69 (L): CA 54.525 54.525 56.769 -2.244 RESID 69 (L): CB 38.150 38.150 42.536 -4.386 RESID 69 (L): H 8.305 8.305 7.480 0.825 RESID 70 (K): N 119.685 119.685 118.737 0.948 RESID 70 (K): HA 4.098 4.098 4.213 -0.115 RESID 70 (K): C 175.484 175.484 177.861 -2.377 RESID 70 (K): CA 55.580 55.580 58.822 -3.243 RESID 70 (K): CB 29.700 29.700 32.332 -2.632 RESID 70 (K): H 7.748 7.748 7.608 0.140 RESID 71 (E): N 118.055 118.055 118.578 -0.523 RESID 71 (E): HA 4.175 4.175 4.323 -0.148 RESID 71 (E): C 174.094 174.094 176.487 -2.393 RESID 71 (E): CA 54.411 54.411 57.799 -3.388 RESID 71 (E): CB 27.038 27.038 31.204 -4.166 RESID 71 (E): H 7.644 7.644 8.004 -0.360 RESID 72 (E): N 118.922 118.922 118.814 0.108 RESID 72 (E): HA 4.164 4.164 4.634 -0.470 RESID 72 (E): C 172.677 172.677 175.000 -2.323 RESID 72 (E): CA 53.047 53.047 55.975 -2.928 RESID 72 (E): CB 25.297 25.297 32.747 -7.450 RESID 72 (E): H 7.603 7.603 7.793 -0.190 N HA C CA CB H RESID 3 (S): 0.298 -0.175 -1.970 -2.671 -3.568 -0.065 RESID 4 (N): 2.622 -0.165 -0.195 -2.859 -5.326 0.092 RESID 5 (T): 7.019 0.003 -1.065 -1.317 -2.594 0.085 RESID 6 (V): 5.951 -0.497 -2.188 0.175 -3.819 -0.243 RESID 7 (S): 0.074 0.103 -2.969 -2.685 -2.971 0.494 RESID 8 (S): -0.522 -0.625 -4.231 -0.810 -2.453 0.413 RESID 9 (F): -1.545 -0.134 -2.491 -1.794 -3.230 -0.019 RESID 10 (Q): 0.102 -0.333 -2.513 -2.590 -5.195 -0.081 RESID 11 (V): -0.531 -0.420 -2.624 -1.827 -3.690 0.330 RESID 12 (D): 0.387 -0.068 -0.561 -2.257 -3.574 0.397 RESID 13 (C): 1.200 -0.048 -1.133 -1.428 -3.862 0.554 RESID 14 (F): -0.484 0.173 -2.789 -1.011 -3.087 0.685 RESID 15 (L): -0.410 -0.054 -2.462 -2.722 -4.903 0.966 RESID 16 (W): 0.812 -0.705 -3.931 -0.496 -3.502 0.396 RESID 17 (H): -0.949 -0.498 -3.132 -2.009 -4.865 0.052 RESID 18 (V): 0.025 -0.658 -3.356 -1.613 -3.026 -0.028 RESID 19 (R): -0.445 -0.516 -3.764 -1.640 -1.790 0.109 RESID 20 (K): 2.643 -0.595 -3.844 -2.775 -3.905 0.532 RESID 21 (R): 0.520 -0.195 -0.766 -3.551 -4.163 0.108 RESID 22 (F): 1.788 -0.421 -2.371 -2.314 -3.699 0.233 RESID 23 (A): 1.865 -0.270 -0.515 -3.449 -2.211 0.677 RESID 24 (D): 3.929 -0.202 -2.187 -2.611 -3.626 0.962 RESID 25 (Q): 0.553 -0.132 -3.249 -2.373 -4.276 -0.266 RESID 26 (E): -5.059 0.054 -2.822 -3.163 -4.920 0.174 RESID 27 (L): -2.201 -0.263 -2.833 -2.980 -1.905 -1.489 RESID 28 (G): -3.105 ----- -1.024 -2.462 ----- 0.317 RESID 29 (D): 2.539 -0.092 -5.375 -4.598 -4.601 -0.796 RESID 30 (A): -3.244 0.014 ----- -1.958 -4.652 -0.152 RESID 31 (P): ----- 0.149 -3.018 -2.537 -3.127 ----- RESID 32 (F): 1.981 -0.261 -0.723 -2.512 -2.241 0.269 RESID 33 (L): 2.766 0.075 -2.269 -3.526 -3.486 0.635 RESID 34 (D): 2.087 0.055 -3.037 -3.119 -2.328 0.322 RESID 35 (R): -0.298 -0.206 -3.127 -1.685 -2.699 0.723 RESID 36 (L): 0.275 -0.235 -1.498 -2.481 -1.608 -0.361 RESID 37 (R): 2.594 0.178 -4.380 -2.918 -1.984 0.138 RESID 38 (R): 2.558 -0.101 -0.910 -1.928 -2.810 0.658 RESID 39 (D): 2.041 -0.170 -3.085 -3.187 -4.314 0.936 RESID 40 (Q): 1.442 -0.619 -2.759 -2.382 -3.363 -0.265 RESID 41 (K): -1.414 -0.126 -2.222 -2.523 -2.549 -0.569 RESID 42 (S): -0.059 -0.079 -1.053 -2.790 -3.265 0.219 RESID 43 (L): -0.028 -0.014 -2.300 -2.997 -3.615 0.379 RESID 44 (R): 1.005 -0.018 -1.652 -2.711 -3.482 -0.457 RESID 45 (G): 1.401 ----- -1.826 -1.920 ----- -0.167 RESID 46 (R): 1.817 -0.278 -2.361 -1.851 -1.388 0.901 RESID 47 (G): 0.327 ----- -2.487 -1.323 ----- 0.914 RESID 48 (S): -1.203 0.097 -2.151 -3.479 -3.184 0.105 RESID 49 (T): -0.152 -0.070 -2.906 -1.600 -2.826 0.337 RESID 50 (L): -1.493 -0.234 -3.240 -2.435 -2.505 0.090 RESID 51 (G): 1.247 ----- -2.458 -1.906 ----- -0.010 RESID 52 (L): -0.930 0.073 -4.156 -3.901 -1.946 -0.024 RESID 53 (D): -3.089 -0.038 -2.973 -4.664 -1.786 -0.417 RESID 54 (I): -0.907 0.076 -0.563 -2.159 -3.600 0.062 RESID 55 (E): 7.582 0.073 -2.077 -1.704 -3.205 0.165 RESID 56 (T): 5.060 -0.296 -1.528 -1.568 -3.217 0.446 RESID 57 (A): 1.198 0.028 -2.928 -2.217 -0.936 0.334 RESID 58 (T): 6.125 -0.492 -3.578 0.177 -2.852 0.134 RESID 59 (R): -0.361 -0.326 -1.640 -2.099 -3.443 -0.103 RESID 60 (A): -0.606 -0.081 -0.683 -2.841 -2.740 -0.785 RESID 61 (G): 2.888 ----- -3.908 -2.485 ----- 0.502 RESID 62 (K): 1.439 -0.805 -3.853 -2.464 -2.009 0.298 RESID 63 (Q): -1.824 -0.051 -2.217 -2.698 -3.183 -0.735 RESID 64 (I): -0.998 0.012 -2.687 -2.883 -1.643 -0.050 RESID 65 (V): -0.180 -0.097 -3.207 -2.021 -2.866 0.336 RESID 66 (E): -0.233 -0.172 -2.930 -1.556 -2.901 1.198 RESID 67 (R): -0.281 -0.045 -3.229 -1.932 -3.463 -0.545 RESID 68 (I): 4.983 -0.401 -0.916 -1.947 -2.601 -0.800 RESID 69 (L): -2.788 -0.607 -1.610 -2.244 -4.386 0.825 RESID 70 (K): 0.948 -0.115 -2.377 -3.243 -2.632 0.140 RESID 71 (E): -0.523 -0.148 -2.393 -3.388 -4.166 -0.360 RESID 72 (E): 0.108 -0.470 -2.323 -2.928 -7.450 -0.190 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 69 Average Difference: -0.701 +/- 2.373 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 76 Average Difference: 0.175 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 2.638 ppm Count: 70 Average Difference: 2.410 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 2.515 ppm Count: 71 Average Difference: 2.356 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 3.429 ppm Count: 66 Average Difference: 3.253 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 69 Average Difference: -0.140 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.976 -0.273 RESID 2 (D): C 173.678 173.678 176.600 -2.922 RESID 2 (D): CA 51.357 51.357 53.597 -2.240 RESID 2 (D): CB 39.114 39.114 43.120 -4.006 RESID 3 (S): N 118.993 118.993 116.460 2.533 RESID 3 (S): HA 4.237 4.237 4.451 -0.214 RESID 3 (S): C 173.240 173.240 175.221 -1.981 RESID 3 (S): CA 57.300 57.300 59.433 -2.133 RESID 3 (S): CB 60.653 60.653 63.715 -3.062 RESID 3 (S): H 8.745 8.745 8.642 0.103 RESID 4 (N): N 122.369 122.369 119.653 2.716 RESID 4 (N): HA 4.576 4.576 4.676 -0.100 RESID 4 (N): C 176.101 176.101 176.793 -0.692 RESID 4 (N): CA 52.488 52.488 54.900 -2.412 RESID 4 (N): CB 33.507 33.507 38.989 -5.481 RESID 4 (N): H 8.865 8.865 8.538 0.327 RESID 5 (T): N 122.349 122.349 116.117 6.232 RESID 5 (T): HA 4.330 4.330 4.275 0.055 RESID 5 (T): C 174.576 174.576 175.250 -0.674 RESID 5 (T): CA 63.330 63.330 65.097 -1.766 RESID 5 (T): CB 66.155 66.155 69.192 -3.037 RESID 5 (T): H 8.200 8.200 7.407 0.793 RESID 6 (V): N 124.255 124.255 119.703 4.552 RESID 6 (V): HA 3.480 3.480 4.134 -0.654 RESID 6 (V): C 174.988 174.988 176.935 -1.947 RESID 6 (V): CA 64.919 64.919 65.035 -0.116 RESID 6 (V): CB 28.699 28.699 32.389 -3.689 RESID 6 (V): H 7.590 7.590 7.699 -0.109 RESID 7 (S): N 116.402 116.402 116.804 -0.402 RESID 7 (S): HA 4.459 4.459 4.450 0.009 RESID 7 (S): C 173.494 173.494 176.681 -3.187 RESID 7 (S): CA 59.174 59.174 61.942 -2.768 RESID 7 (S): CB 60.020 60.020 62.873 -2.853 RESID 7 (S): H 8.721 8.721 8.075 0.646 RESID 8 (S): N 116.463 116.463 117.016 -0.553 RESID 8 (S): HA 3.745 3.745 4.368 -0.623 RESID 8 (S): C 171.540 171.540 176.206 -4.666 RESID 8 (S): CA 60.322 60.322 61.152 -0.830 RESID 8 (S): CB 60.785 60.785 63.239 -2.454 RESID 8 (S): H 8.213 8.213 7.869 0.344 RESID 9 (F): N 121.530 121.530 123.516 -1.986 RESID 9 (F): HA 4.405 4.405 4.515 -0.110 RESID 9 (F): C 174.481 174.481 176.599 -2.118 RESID 9 (F): CA 58.488 58.488 60.324 -1.835 RESID 9 (F): CB 36.397 36.397 39.554 -3.157 RESID 9 (F): H 7.387 7.387 7.339 0.048 RESID 10 (Q): N 119.460 119.460 119.505 -0.045 RESID 10 (Q): HA 3.516 3.516 3.763 -0.247 RESID 10 (Q): C 176.083 176.083 178.478 -2.395 RESID 10 (Q): CA 56.595 56.595 59.290 -2.695 RESID 10 (Q): CB 23.672 23.672 28.803 -5.131 RESID 10 (Q): H 8.335 8.335 8.245 0.090 RESID 11 (V): N 119.513 119.513 119.299 0.214 RESID 11 (V): HA 3.300 3.300 3.729 -0.429 RESID 11 (V): C 174.535 174.535 177.547 -3.012 RESID 11 (V): CA 65.180 65.180 66.598 -1.418 RESID 11 (V): CB 28.300 28.300 31.781 -3.481 RESID 11 (V): H 8.127 8.127 8.109 0.018 RESID 12 (D): N 120.959 120.959 121.110 -0.151 RESID 12 (D): HA 4.414 4.414 4.476 -0.062 RESID 12 (D): C 177.940 177.940 178.358 -0.418 RESID 12 (D): CA 55.349 55.349 58.086 -2.737 RESID 12 (D): CB 37.275 37.275 40.611 -3.336 RESID 12 (D): H 8.116 8.116 7.775 0.341 RESID 13 (C): N 119.479 119.479 118.603 0.876 RESID 13 (C): HA 4.015 4.015 4.146 -0.131 RESID 13 (C): C 175.349 175.349 177.182 -1.833 RESID 13 (C): CA 62.384 62.384 64.184 -1.800 RESID 13 (C): CB 23.610 23.610 27.512 -3.902 RESID 13 (C): H 8.448 8.448 7.848 0.600 RESID 14 (F): N 121.085 121.085 122.433 -1.348 RESID 14 (F): HA 4.460 4.460 4.276 0.184 RESID 14 (F): C 174.143 174.143 176.589 -2.446 RESID 14 (F): CA 59.902 59.902 61.235 -1.333 RESID 14 (F): CB 35.907 35.907 38.900 -2.993 RESID 14 (F): H 8.244 8.244 7.678 0.566 RESID 15 (L): N 118.069 118.069 119.595 -1.526 RESID 15 (L): HA 3.735 3.735 3.785 -0.050 RESID 15 (L): C 176.261 176.261 178.743 -2.482 RESID 15 (L): CA 55.494 55.494 58.879 -3.385 RESID 15 (L): CB 36.676 36.676 41.720 -5.044 RESID 15 (L): H 9.072 9.072 8.562 0.510 RESID 16 (W): N 120.587 120.587 120.035 0.552 RESID 16 (W): HA 3.660 3.660 4.285 -0.625 RESID 16 (W): C 173.925 173.925 177.806 -3.881 RESID 16 (W): CA 61.127 61.127 61.588 -0.461 RESID 16 (W): CB 26.247 26.247 29.600 -3.353 RESID 16 (W): H 8.142 8.142 8.451 -0.309 RESID 17 (H): N 117.927 117.927 118.626 -0.699 RESID 17 (H): HA 4.022 4.022 4.177 -0.155 RESID 17 (H): C 173.650 173.650 177.031 -3.381 RESID 17 (H): CA 57.350 57.350 59.646 -2.296 RESID 17 (H): CB 25.231 25.231 29.893 -4.662 RESID 17 (H): H 7.697 7.697 7.589 0.108 RESID 18 (V): N 118.787 118.787 119.801 -1.014 RESID 18 (V): HA 2.949 2.949 3.433 -0.484 RESID 18 (V): C 174.321 174.321 177.714 -3.393 RESID 18 (V): CA 64.400 64.400 66.364 -1.964 RESID 18 (V): CB 28.400 28.400 31.372 -2.972 RESID 18 (V): H 7.651 7.651 7.782 -0.131 RESID 19 (R): N 118.108 118.108 118.851 -0.743 RESID 19 (R): HA 3.661 3.661 4.093 -0.432 RESID 19 (R): C 174.575 174.575 178.092 -3.517 RESID 19 (R): CA 57.558 57.558 59.220 -1.662 RESID 19 (R): CB 28.140 28.140 30.238 -2.099 RESID 19 (R): H 7.602 7.602 7.595 0.007 RESID 20 (K): N 121.889 121.889 119.247 2.642 RESID 20 (K): HA 3.530 3.530 3.925 -0.395 RESID 20 (K): C 174.970 174.970 178.664 -3.694 RESID 20 (K): CA 55.292 55.292 58.198 -2.906 RESID 20 (K): CB 28.420 28.420 31.330 -2.910 RESID 20 (K): H 8.304 8.304 7.878 0.426 RESID 21 (R): N 118.825 118.825 118.706 0.119 RESID 21 (R): HA 3.915 3.915 4.091 -0.176 RESID 21 (R): C 176.513 176.513 177.205 -0.692 RESID 21 (R): CA 55.003 55.003 58.309 -3.305 RESID 21 (R): CB 26.002 26.002 30.268 -4.266 RESID 21 (R): H 7.772 7.772 7.455 0.317 RESID 22 (F): N 120.501 120.501 119.486 1.015 RESID 22 (F): HA 3.899 3.899 4.322 -0.423 RESID 22 (F): C 173.880 173.880 175.986 -2.106 RESID 22 (F): CA 58.542 58.542 60.187 -1.645 RESID 22 (F): CB 35.961 35.961 39.590 -3.628 RESID 22 (F): H 7.799 7.799 7.481 0.318 RESID 23 (A): N 123.040 123.040 121.487 1.553 RESID 23 (A): HA 3.720 3.720 4.045 -0.325 RESID 23 (A): C 179.545 179.545 179.844 -0.299 RESID 23 (A): CA 51.750 51.750 54.735 -2.985 RESID 23 (A): CB 15.970 15.970 18.340 -2.370 RESID 23 (A): H 8.627 8.627 8.214 0.413 RESID 24 (D): N 121.514 121.514 117.603 3.911 RESID 24 (D): HA 4.323 4.323 4.494 -0.171 RESID 24 (D): C 175.020 175.020 177.165 -2.145 RESID 24 (D): CA 53.645 53.645 56.261 -2.616 RESID 24 (D): CB 37.158 37.158 40.738 -3.580 RESID 24 (D): H 8.846 8.846 7.858 0.988 RESID 25 (Q): N 118.127 118.127 117.428 0.699 RESID 25 (Q): HA 4.159 4.159 4.305 -0.146 RESID 25 (Q): C 171.680 171.680 174.809 -3.129 RESID 25 (Q): CA 53.101 53.101 55.516 -2.415 RESID 25 (Q): CB 25.351 25.351 29.860 -4.509 RESID 25 (Q): H 7.192 7.192 7.428 -0.236 RESID 26 (E): N 112.361 112.361 117.445 -5.084 RESID 26 (E): HA 3.906 3.906 3.859 0.047 RESID 26 (E): C 173.060 173.060 174.852 -1.792 RESID 26 (E): CA 54.352 54.352 57.081 -2.729 RESID 26 (E): CB 22.759 22.759 27.606 -4.847 RESID 26 (E): H 7.975 7.975 7.693 0.282 RESID 27 (L): N 115.873 115.873 121.204 -5.331 RESID 27 (L): HA 4.043 4.043 4.213 -0.170 RESID 27 (L): C 172.610 172.610 175.909 -3.299 RESID 27 (L): CA 50.921 50.921 54.024 -3.103 RESID 27 (L): CB 40.359 40.359 42.409 -2.050 RESID 27 (L): H 5.781 5.781 7.233 -1.452 RESID 28 (G): N 103.011 103.011 110.843 -7.832 RESID 28 (G): C 172.297 172.297 173.256 -0.959 RESID 28 (G): CA 41.348 41.348 44.064 -2.716 RESID 28 (G): H 7.785 7.785 7.935 -0.150 RESID 29 (D): N 122.671 122.671 120.448 2.223 RESID 29 (D): HA 4.720 4.720 4.830 -0.110 RESID 29 (D): C 172.137 172.137 177.624 -5.487 RESID 29 (D): CA 48.748 48.748 53.347 -4.599 RESID 29 (D): CB 38.519 38.519 42.180 -3.661 RESID 29 (D): H 7.515 7.515 8.285 -0.770 RESID 30 (A): N 119.757 119.757 122.753 -2.996 RESID 30 (A): HA 4.240 4.240 4.259 -0.019 RESID 30 (A): CA 54.400 54.400 55.344 -0.944 RESID 30 (A): CB 12.540 12.540 17.455 -4.915 RESID 30 (A): H 8.492 8.492 8.570 -0.078 RESID 31 (P): HA 4.361 4.361 4.480 -0.119 RESID 31 (P): C 175.699 175.699 177.899 -2.200 RESID 31 (P): CA 63.220 63.220 64.514 -1.294 RESID 31 (P): CB 28.336 28.336 31.370 -3.034 RESID 32 (F): N 119.824 119.824 118.627 1.197 RESID 32 (F): HA 3.885 3.885 4.334 -0.449 RESID 32 (F): C 176.949 176.949 177.139 -0.190 RESID 32 (F): CA 59.685 59.685 61.578 -1.893 RESID 32 (F): CB 36.778 36.778 39.505 -2.727 RESID 32 (F): H 7.949 7.949 7.661 0.288 RESID 33 (L): N 121.755 121.755 119.477 2.278 RESID 33 (L): HA 4.063 4.063 4.137 -0.074 RESID 33 (L): C 176.490 176.490 178.732 -2.242 RESID 33 (L): CA 54.968 54.968 57.463 -2.495 RESID 33 (L): CB 38.335 38.335 41.063 -2.728 RESID 33 (L): H 8.386 8.386 7.695 0.691 RESID 34 (D): N 121.771 121.771 120.178 1.593 RESID 34 (D): HA 4.399 4.399 4.324 0.075 RESID 34 (D): C 176.196 176.196 178.936 -2.740 RESID 34 (D): CA 54.871 54.871 58.123 -3.252 RESID 34 (D): CB 38.471 38.471 40.857 -2.386 RESID 34 (D): H 8.252 8.252 7.542 0.710 RESID 35 (R): N 119.119 119.119 119.098 0.021 RESID 35 (R): HA 3.818 3.818 3.995 -0.177 RESID 35 (R): C 175.752 175.752 178.729 -2.977 RESID 35 (R): CA 57.302 57.302 59.106 -1.804 RESID 35 (R): CB 27.486 27.486 30.235 -2.748 RESID 35 (R): H 8.197 8.197 7.811 0.386 RESID 36 (L): N 120.940 120.940 120.168 0.772 RESID 36 (L): HA 3.872 3.872 4.074 -0.202 RESID 36 (L): C 177.676 177.676 178.907 -1.231 RESID 36 (L): CA 55.818 55.818 58.204 -2.386 RESID 36 (L): CB 40.156 40.156 42.061 -1.905 RESID 36 (L): H 7.735 7.735 7.910 -0.175 RESID 37 (R): N 120.596 120.596 117.765 2.831 RESID 37 (R): HA 4.241 4.241 4.028 0.213 RESID 37 (R): C 174.571 174.571 178.809 -4.238 RESID 37 (R): CA 56.891 56.891 59.692 -2.801 RESID 37 (R): CB 27.936 27.936 29.935 -1.999 RESID 37 (R): H 8.006 8.006 7.633 0.373 RESID 38 (R): N 121.436 121.436 118.495 2.941 RESID 38 (R): HA 3.987 3.987 4.065 -0.078 RESID 38 (R): C 177.290 177.290 178.222 -0.932 RESID 38 (R): CA 57.131 57.131 59.172 -2.041 RESID 38 (R): CB 27.450 27.450 30.115 -2.665 RESID 38 (R): H 8.307 8.307 7.585 0.722 RESID 39 (D): N 120.034 120.034 117.852 2.182 RESID 39 (D): HA 4.529 4.529 4.630 -0.101 RESID 39 (D): C 174.864 174.864 177.823 -2.959 RESID 39 (D): CA 53.700 53.700 56.700 -3.000 RESID 39 (D): CB 37.158 37.158 41.688 -4.530 RESID 39 (D): H 8.737 8.737 7.604 1.133 RESID 40 (Q): N 121.853 121.853 120.691 1.162 RESID 40 (Q): HA 2.999 2.999 3.669 -0.670 RESID 40 (Q): C 175.010 175.010 177.739 -2.729 RESID 40 (Q): CA 56.747 56.747 59.132 -2.385 RESID 40 (Q): CB 25.196 25.196 28.641 -3.445 RESID 40 (Q): H 7.954 7.954 7.934 0.020 RESID 41 (K): N 117.346 117.346 119.098 -1.752 RESID 41 (K): HA 3.914 3.914 4.021 -0.107 RESID 41 (K): C 177.117 177.117 179.360 -2.243 RESID 41 (K): CA 56.689 56.689 59.232 -2.543 RESID 41 (K): CB 29.446 29.446 31.945 -2.499 RESID 41 (K): H 7.014 7.014 7.546 -0.532 RESID 42 (S): N 115.844 115.844 116.153 -0.309 RESID 42 (S): HA 4.262 4.262 4.292 -0.030 RESID 42 (S): C 175.262 175.262 176.492 -1.230 RESID 42 (S): CA 58.256 58.256 61.191 -2.936 RESID 42 (S): CB 59.683 59.683 62.870 -3.187 RESID 42 (S): H 7.875 7.875 7.652 0.223 RESID 43 (L): N 123.254 123.254 122.948 0.306 RESID 43 (L): HA 4.082 4.082 4.073 0.009 RESID 43 (L): C 176.505 176.505 178.924 -2.419 RESID 43 (L): CA 55.621 55.621 58.351 -2.730 RESID 43 (L): CB 38.460 38.460 42.065 -3.605 RESID 43 (L): H 8.736 8.736 8.290 0.446 RESID 44 (R): N 118.877 118.877 117.866 1.011 RESID 44 (R): HA 4.011 4.011 4.005 0.006 RESID 44 (R): C 177.379 177.379 178.977 -1.598 RESID 44 (R): CA 56.911 56.911 59.494 -2.583 RESID 44 (R): CB 26.602 26.602 30.076 -3.474 RESID 44 (R): H 7.686 7.686 7.955 -0.269 RESID 45 (G): N 107.372 107.372 106.023 1.349 RESID 45 (G): C 173.935 173.935 175.730 -1.795 RESID 45 (G): CA 44.395 44.395 46.354 -1.959 RESID 45 (G): H 7.762 7.762 8.045 -0.283 RESID 46 (R): N 123.780 123.780 121.777 2.003 RESID 46 (R): HA 3.902 3.902 4.193 -0.291 RESID 46 (R): C 175.910 175.910 178.262 -2.352 RESID 46 (R): CA 56.375 56.375 58.233 -1.858 RESID 46 (R): CB 28.851 28.851 30.159 -1.308 RESID 46 (R): H 8.381 8.381 7.491 0.890 RESID 47 (G): N 107.330 107.330 107.102 0.228 RESID 47 (G): C 173.406 173.406 175.995 -2.589 RESID 47 (G): CA 45.429 45.429 46.753 -1.324 RESID 47 (G): H 8.782 8.782 7.697 1.085 RESID 48 (S): N 116.214 116.214 117.168 -0.954 RESID 48 (S): HA 4.200 4.200 4.167 0.033 RESID 48 (S): C 174.824 174.824 177.071 -2.247 RESID 48 (S): CA 58.531 58.531 61.656 -3.125 RESID 48 (S): CB 59.837 59.837 62.678 -2.841 RESID 48 (S): H 7.737 7.737 7.627 0.110 RESID 49 (T): N 118.158 118.158 118.100 0.058 RESID 49 (T): HA 3.885 3.885 3.967 -0.082 RESID 49 (T): C 173.322 173.322 176.215 -2.893 RESID 49 (T): CA 63.385 63.385 64.914 -1.529 RESID 49 (T): CB 65.997 65.997 68.570 -2.573 RESID 49 (T): H 7.784 7.784 7.448 0.336 RESID 50 (L): N 118.727 118.727 120.404 -1.677 RESID 50 (L): HA 4.050 4.050 4.318 -0.268 RESID 50 (L): C 174.153 174.153 177.420 -3.267 RESID 50 (L): CA 52.580 52.580 54.915 -2.335 RESID 50 (L): CB 39.994 39.994 42.400 -2.406 RESID 50 (L): H 7.734 7.734 7.643 0.091 RESID 51 (G): N 108.894 108.894 107.883 1.011 RESID 51 (G): C 171.597 171.597 174.047 -2.450 RESID 51 (G): CA 43.400 43.400 45.320 -1.920 RESID 51 (G): H 7.698 7.698 7.750 -0.052 RESID 52 (L): N 119.252 119.252 120.558 -1.306 RESID 52 (L): HA 4.638 4.638 4.604 0.034 RESID 52 (L): C 172.244 172.244 176.210 -3.966 RESID 52 (L): CA 50.261 50.261 53.910 -3.649 RESID 52 (L): CB 42.411 42.411 44.176 -1.765 RESID 52 (L): H 7.661 7.661 7.714 -0.053 RESID 53 (D): N 121.433 121.433 125.112 -3.679 RESID 53 (D): HA 4.658 4.658 4.728 -0.070 RESID 53 (D): C 174.204 174.204 177.257 -3.053 RESID 53 (D): CA 50.435 50.435 54.833 -4.397 RESID 53 (D): CB 40.206 40.206 42.191 -1.985 RESID 53 (D): H 8.127 8.127 8.559 -0.432 RESID 54 (I): N 125.804 125.804 127.614 -1.810 RESID 54 (I): HA 3.797 3.797 3.693 0.104 RESID 54 (I): C 176.613 176.613 177.248 -0.635 RESID 54 (I): CA 62.133 62.133 64.445 -2.312 RESID 54 (I): CB 35.036 35.036 38.610 -3.574 RESID 54 (I): H 8.788 8.788 8.829 -0.041 RESID 55 (E): N 125.797 125.797 118.997 6.800 RESID 55 (E): HA 4.009 4.009 3.964 0.045 RESID 55 (E): C 176.730 176.730 178.751 -2.021 RESID 55 (E): CA 57.998 57.998 59.823 -1.825 RESID 55 (E): CB 25.895 25.895 28.959 -3.064 RESID 55 (E): H 8.945 8.945 8.719 0.226 RESID 56 (T): N 117.286 117.286 114.411 2.875 RESID 56 (T): HA 3.817 3.817 4.152 -0.335 RESID 56 (T): C 174.617 174.617 176.042 -1.425 RESID 56 (T): CA 63.766 63.766 64.621 -0.855 RESID 56 (T): CB 65.452 65.452 68.631 -3.179 RESID 56 (T): H 8.240 8.240 7.917 0.323 RESID 57 (A): N 125.072 125.072 123.543 1.529 RESID 57 (A): HA 4.230 4.230 4.110 0.120 RESID 57 (A): C 176.346 176.346 179.162 -2.816 RESID 57 (A): CA 52.650 52.650 55.222 -2.572 RESID 57 (A): CB 17.400 17.400 18.293 -0.893 RESID 57 (A): H 8.121 8.121 8.305 -0.184 RESID 58 (T): N 115.752 115.752 116.994 -1.242 RESID 58 (T): HA 3.632 3.632 4.038 -0.406 RESID 58 (T): C 172.862 172.862 176.783 -3.921 RESID 58 (T): CA 65.100 65.100 67.826 -2.726 RESID 58 (T): CB 66.100 66.100 68.769 -2.669 RESID 58 (T): H 8.381 8.381 7.937 0.444 RESID 59 (R): N 120.537 120.537 120.357 0.180 RESID 59 (R): HA 3.911 3.911 3.834 0.077 RESID 59 (R): C 176.099 176.099 178.314 -2.215 RESID 59 (R): CA 56.616 56.616 59.856 -3.240 RESID 59 (R): CB 27.022 27.022 29.941 -2.919 RESID 59 (R): H 7.245 7.245 7.586 -0.341 RESID 60 (A): N 121.996 121.996 121.050 0.946 RESID 60 (A): HA 4.120 4.120 4.138 -0.018 RESID 60 (A): C 178.745 178.745 179.827 -1.082 RESID 60 (A): CA 52.000 52.000 54.740 -2.740 RESID 60 (A): CB 15.824 15.824 18.336 -2.512 RESID 60 (A): H 7.489 7.489 7.719 -0.230 RESID 61 (G): N 108.024 108.024 105.539 2.485 RESID 61 (G): C 171.515 171.515 175.362 -3.847 RESID 61 (G): CA 43.797 43.797 45.877 -2.080 RESID 61 (G): H 8.721 8.721 8.241 0.480 RESID 62 (K): N 123.393 123.393 121.364 2.029 RESID 62 (K): HA 1.780 1.780 2.713 -0.933 RESID 62 (K): C 174.612 174.612 178.308 -3.696 RESID 62 (K): CA 56.683 56.683 59.092 -2.409 RESID 62 (K): CB 29.920 29.920 32.094 -2.175 RESID 62 (K): H 7.683 7.683 7.905 -0.222 RESID 63 (Q): N 114.582 114.582 116.732 -2.150 RESID 63 (Q): HA 3.920 3.920 3.975 -0.055 RESID 63 (Q): C 176.294 176.294 178.685 -2.391 RESID 63 (Q): CA 55.604 55.604 58.341 -2.737 RESID 63 (Q): CB 25.557 25.557 28.689 -3.132 RESID 63 (Q): H 6.637 6.637 7.409 -0.772 RESID 64 (I): N 119.051 119.051 117.171 1.880 RESID 64 (I): HA 3.571 3.571 3.877 -0.306 RESID 64 (I): C 175.402 175.402 176.767 -1.365 RESID 64 (I): CA 62.529 62.529 63.165 -0.636 RESID 64 (I): CB 36.198 36.198 38.259 -2.061 RESID 64 (I): H 7.092 7.092 7.379 -0.287 RESID 65 (V): N 118.800 118.800 119.841 -1.041 RESID 65 (V): HA 3.386 3.386 3.877 -0.491 RESID 65 (V): C 174.546 174.546 177.298 -2.752 RESID 65 (V): CA 64.500 64.500 64.159 0.341 RESID 65 (V): CB 28.300 28.300 32.106 -3.806 RESID 65 (V): H 8.103 8.103 7.156 0.947 RESID 66 (E): N 118.966 118.966 120.280 -1.314 RESID 66 (E): HA 3.810 3.810 3.938 -0.128 RESID 66 (E): C 176.292 176.292 179.349 -3.057 RESID 66 (E): CA 57.618 57.618 59.732 -2.114 RESID 66 (E): CB 26.391 26.391 29.576 -3.185 RESID 66 (E): H 8.654 8.654 7.804 0.850 RESID 67 (R): N 118.499 118.499 117.459 1.040 RESID 67 (R): HA 3.990 3.990 4.049 -0.059 RESID 67 (R): C 176.039 176.039 178.750 -2.711 RESID 67 (R): CA 56.996 56.996 58.935 -1.940 RESID 67 (R): CB 26.783 26.783 29.970 -3.187 RESID 67 (R): H 7.270 7.270 8.175 -0.905 RESID 68 (I): N 120.031 120.031 113.981 6.050 RESID 68 (I): HA 3.721 3.721 3.974 -0.253 RESID 68 (I): C 176.061 176.061 176.949 -0.888 RESID 68 (I): CA 61.970 61.970 63.746 -1.776 RESID 68 (I): CB 35.254 35.254 37.810 -2.556 RESID 68 (I): H 7.569 7.569 7.840 -0.271 RESID 69 (L): N 118.859 118.859 122.238 -3.379 RESID 69 (L): HA 4.127 4.127 4.775 -0.648 RESID 69 (L): C 176.859 176.859 178.788 -1.929 RESID 69 (L): CA 54.525 54.525 56.890 -2.365 RESID 69 (L): CB 38.150 38.150 42.493 -4.343 RESID 69 (L): H 8.305 8.305 7.515 0.790 RESID 70 (K): N 119.685 119.685 118.907 0.778 RESID 70 (K): HA 4.098 4.098 4.160 -0.062 RESID 70 (K): C 175.484 175.484 177.804 -2.320 RESID 70 (K): CA 55.580 55.580 58.998 -3.418 RESID 70 (K): CB 29.700 29.700 32.288 -2.588 RESID 70 (K): H 7.748 7.748 7.524 0.224 RESID 71 (E): N 118.055 118.055 117.806 0.249 RESID 71 (E): HA 4.175 4.175 4.374 -0.199 RESID 71 (E): C 174.094 174.094 176.244 -2.150 RESID 71 (E): CA 54.411 54.411 57.250 -2.839 RESID 71 (E): CB 27.038 27.038 31.441 -4.402 RESID 71 (E): H 7.644 7.644 8.107 -0.463 RESID 72 (E): N 118.922 118.922 119.424 -0.502 RESID 72 (E): HA 4.164 4.164 4.637 -0.473 RESID 72 (E): C 172.677 172.677 174.933 -2.256 RESID 72 (E): CA 53.047 53.047 55.799 -2.752 RESID 72 (E): CB 25.297 25.297 32.918 -7.621 RESID 72 (E): H 7.603 7.603 8.088 -0.485 N HA C CA CB H RESID 3 (S): 2.533 -0.214 -1.981 -2.133 -3.062 0.103 RESID 4 (N): 2.716 -0.100 -0.692 -2.412 -5.481 0.327 RESID 5 (T): 6.232 0.055 -0.674 -1.766 -3.037 0.793 RESID 6 (V): 4.552 -0.654 -1.947 -0.116 -3.689 -0.109 RESID 7 (S): -0.402 0.009 -3.187 -2.768 -2.853 0.646 RESID 8 (S): -0.553 -0.623 -4.666 -0.830 -2.454 0.344 RESID 9 (F): -1.986 -0.110 -2.118 -1.835 -3.157 0.048 RESID 10 (Q): -0.045 -0.247 -2.395 -2.695 -5.131 0.090 RESID 11 (V): 0.214 -0.429 -3.012 -1.418 -3.481 0.018 RESID 12 (D): -0.151 -0.062 -0.418 -2.737 -3.336 0.341 RESID 13 (C): 0.876 -0.131 -1.833 -1.800 -3.902 0.600 RESID 14 (F): -1.348 0.184 -2.446 -1.333 -2.993 0.566 RESID 15 (L): -1.526 -0.050 -2.482 -3.385 -5.044 0.510 RESID 16 (W): 0.552 -0.625 -3.881 -0.461 -3.353 -0.309 RESID 17 (H): -0.699 -0.155 -3.381 -2.296 -4.662 0.108 RESID 18 (V): -1.014 -0.484 -3.393 -1.964 -2.972 -0.131 RESID 19 (R): -0.743 -0.432 -3.517 -1.662 -2.099 0.007 RESID 20 (K): 2.642 -0.395 -3.694 -2.906 -2.910 0.426 RESID 21 (R): 0.119 -0.176 -0.692 -3.305 -4.266 0.317 RESID 22 (F): 1.015 -0.423 -2.106 -1.645 -3.628 0.318 RESID 23 (A): 1.553 -0.325 -0.299 -2.985 -2.370 0.413 RESID 24 (D): 3.911 -0.171 -2.145 -2.616 -3.580 0.988 RESID 25 (Q): 0.699 -0.146 -3.129 -2.415 -4.509 -0.236 RESID 26 (E): -5.084 0.047 -1.792 -2.729 -4.847 0.282 RESID 27 (L): -5.331 -0.170 -3.299 -3.103 -2.050 -1.452 RESID 28 (G): -7.832 ----- -0.959 -2.716 ----- -0.150 RESID 29 (D): 2.223 -0.110 -5.487 -4.599 -3.661 -0.770 RESID 30 (A): -2.996 -0.019 ----- -0.944 -4.915 -0.078 RESID 31 (P): ----- -0.119 -2.200 -1.294 -3.034 ----- RESID 32 (F): 1.197 -0.449 -0.190 -1.893 -2.727 0.288 RESID 33 (L): 2.278 -0.074 -2.242 -2.495 -2.728 0.691 RESID 34 (D): 1.593 0.075 -2.740 -3.252 -2.386 0.710 RESID 35 (R): 0.021 -0.177 -2.977 -1.804 -2.748 0.386 RESID 36 (L): 0.772 -0.202 -1.231 -2.386 -1.905 -0.175 RESID 37 (R): 2.831 0.213 -4.238 -2.801 -1.999 0.373 RESID 38 (R): 2.941 -0.078 -0.932 -2.041 -2.665 0.722 RESID 39 (D): 2.182 -0.101 -2.959 -3.000 -4.530 1.133 RESID 40 (Q): 1.162 -0.670 -2.729 -2.385 -3.445 0.020 RESID 41 (K): -1.752 -0.107 -2.243 -2.543 -2.499 -0.532 RESID 42 (S): -0.309 -0.030 -1.230 -2.936 -3.187 0.223 RESID 43 (L): 0.306 0.009 -2.419 -2.730 -3.605 0.446 RESID 44 (R): 1.011 0.006 -1.598 -2.583 -3.474 -0.269 RESID 45 (G): 1.349 ----- -1.795 -1.959 ----- -0.283 RESID 46 (R): 2.003 -0.291 -2.352 -1.858 -1.308 0.890 RESID 47 (G): 0.228 ----- -2.589 -1.324 ----- 1.085 RESID 48 (S): -0.954 0.033 -2.247 -3.125 -2.841 0.110 RESID 49 (T): 0.058 -0.082 -2.893 -1.529 -2.573 0.336 RESID 50 (L): -1.677 -0.268 -3.267 -2.335 -2.406 0.091 RESID 51 (G): 1.011 ----- -2.450 -1.920 ----- -0.052 RESID 52 (L): -1.306 0.034 -3.966 -3.649 -1.765 -0.053 RESID 53 (D): -3.679 -0.070 -3.053 -4.397 -1.985 -0.432 RESID 54 (I): -1.810 0.104 -0.635 -2.312 -3.574 -0.041 RESID 55 (E): 6.800 0.045 -2.021 -1.825 -3.064 0.226 RESID 56 (T): 2.875 -0.335 -1.425 -0.855 -3.179 0.323 RESID 57 (A): 1.529 0.120 -2.816 -2.572 -0.893 -0.184 RESID 58 (T): -1.242 -0.406 -3.921 -2.726 -2.669 0.444 RESID 59 (R): 0.180 0.077 -2.215 -3.240 -2.919 -0.341 RESID 60 (A): 0.946 -0.018 -1.082 -2.740 -2.512 -0.230 RESID 61 (G): 2.485 ----- -3.847 -2.080 ----- 0.480 RESID 62 (K): 2.029 -0.933 -3.696 -2.409 -2.175 -0.222 RESID 63 (Q): -2.150 -0.055 -2.391 -2.737 -3.132 -0.772 RESID 64 (I): 1.880 -0.306 -1.365 -0.636 -2.061 -0.287 RESID 65 (V): -1.041 -0.491 -2.752 0.341 -3.806 0.947 RESID 66 (E): -1.314 -0.128 -3.057 -2.114 -3.185 0.850 RESID 67 (R): 1.040 -0.059 -2.711 -1.940 -3.187 -0.905 RESID 68 (I): 6.050 -0.253 -0.888 -1.776 -2.556 -0.271 RESID 69 (L): -3.379 -0.648 -1.929 -2.365 -4.343 0.790 RESID 70 (K): 0.778 -0.062 -2.320 -3.418 -2.588 0.224 RESID 71 (E): 0.249 -0.199 -2.150 -2.839 -4.402 -0.463 RESID 72 (E): -0.502 -0.473 -2.256 -2.752 -7.621 -0.485 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 69 Average Difference: -0.388 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 76 Average Difference: 0.164 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.610 ppm Count: 70 Average Difference: 2.379 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 2.431 ppm Count: 71 Average Difference: 2.268 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 3.405 ppm Count: 66 Average Difference: 3.229 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 69 Average Difference: -0.142 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.069 -0.366 RESID 2 (D): C 173.678 173.678 175.793 -2.115 RESID 2 (D): CA 51.357 51.357 54.224 -2.867 RESID 2 (D): CB 39.114 39.114 42.409 -3.295 RESID 3 (S): N 118.993 118.993 114.571 4.422 RESID 3 (S): HA 4.237 4.237 4.760 -0.523 RESID 3 (S): C 173.240 173.240 174.615 -1.375 RESID 3 (S): CA 57.300 57.300 57.581 -0.281 RESID 3 (S): CB 60.653 60.653 65.061 -4.408 RESID 3 (S): H 8.745 8.745 7.747 0.998 RESID 4 (N): N 122.369 122.369 120.654 1.715 RESID 4 (N): HA 4.576 4.576 4.753 -0.177 RESID 4 (N): C 176.101 176.101 176.733 -0.632 RESID 4 (N): CA 52.488 52.488 54.942 -2.454 RESID 4 (N): CB 33.507 33.507 38.612 -5.105 RESID 4 (N): H 8.865 8.865 8.828 0.037 RESID 5 (T): N 122.349 122.349 112.963 9.386 RESID 5 (T): HA 4.330 4.330 4.300 0.030 RESID 5 (T): C 174.576 174.576 175.560 -0.984 RESID 5 (T): CA 63.330 63.330 64.245 -0.914 RESID 5 (T): CB 66.155 66.155 68.766 -2.611 RESID 5 (T): H 8.200 8.200 7.997 0.203 RESID 6 (V): N 124.255 124.255 119.021 5.234 RESID 6 (V): HA 3.480 3.480 4.172 -0.692 RESID 6 (V): C 174.988 174.988 177.443 -2.455 RESID 6 (V): CA 64.919 64.919 64.393 0.526 RESID 6 (V): CB 28.699 28.699 32.494 -3.795 RESID 6 (V): H 7.590 7.590 7.302 0.288 RESID 7 (S): N 116.402 116.402 116.808 -0.406 RESID 7 (S): HA 4.459 4.459 4.245 0.214 RESID 7 (S): C 173.494 173.494 176.720 -3.226 RESID 7 (S): CA 59.174 59.174 61.822 -2.647 RESID 7 (S): CB 60.020 60.020 63.095 -3.075 RESID 7 (S): H 8.721 8.721 8.060 0.661 RESID 8 (S): N 116.463 116.463 116.325 0.138 RESID 8 (S): HA 3.745 3.745 4.366 -0.621 RESID 8 (S): C 171.540 171.540 175.938 -4.398 RESID 8 (S): CA 60.322 60.322 61.119 -0.797 RESID 8 (S): CB 60.785 60.785 63.232 -2.447 RESID 8 (S): H 8.213 8.213 7.882 0.331 RESID 9 (F): N 121.530 121.530 123.402 -1.872 RESID 9 (F): HA 4.405 4.405 4.513 -0.108 RESID 9 (F): C 174.481 174.481 177.146 -2.665 RESID 9 (F): CA 58.488 58.488 60.545 -2.057 RESID 9 (F): CB 36.397 36.397 39.592 -3.195 RESID 9 (F): H 7.387 7.387 7.375 0.012 RESID 10 (Q): N 119.460 119.460 119.136 0.324 RESID 10 (Q): HA 3.516 3.516 3.870 -0.354 RESID 10 (Q): C 176.083 176.083 178.457 -2.374 RESID 10 (Q): CA 56.595 56.595 59.173 -2.578 RESID 10 (Q): CB 23.672 23.672 28.813 -5.141 RESID 10 (Q): H 8.335 8.335 8.364 -0.029 RESID 11 (V): N 119.513 119.513 119.581 -0.068 RESID 11 (V): HA 3.300 3.300 3.808 -0.508 RESID 11 (V): C 174.535 174.535 177.308 -2.773 RESID 11 (V): CA 65.180 65.180 65.612 -0.432 RESID 11 (V): CB 28.300 28.300 31.598 -3.298 RESID 11 (V): H 8.127 8.127 7.949 0.178 RESID 12 (D): N 120.959 120.959 121.047 -0.088 RESID 12 (D): HA 4.414 4.414 4.491 -0.077 RESID 12 (D): C 177.940 177.940 178.650 -0.710 RESID 12 (D): CA 55.349 55.349 57.931 -2.582 RESID 12 (D): CB 37.275 37.275 40.625 -3.350 RESID 12 (D): H 8.116 8.116 7.698 0.418 RESID 13 (C): N 119.479 119.479 118.368 1.111 RESID 13 (C): HA 4.015 4.015 4.079 -0.064 RESID 13 (C): C 175.349 175.349 176.441 -1.092 RESID 13 (C): CA 62.384 62.384 63.823 -1.439 RESID 13 (C): CB 23.610 23.610 27.448 -3.838 RESID 13 (C): H 8.448 8.448 7.931 0.517 RESID 14 (F): N 121.085 121.085 121.557 -0.472 RESID 14 (F): HA 4.460 4.460 4.274 0.186 RESID 14 (F): C 174.143 174.143 177.087 -2.944 RESID 14 (F): CA 59.902 59.902 61.034 -1.132 RESID 14 (F): CB 35.907 35.907 38.952 -3.045 RESID 14 (F): H 8.244 8.244 7.556 0.688 RESID 15 (L): N 118.069 118.069 119.516 -1.447 RESID 15 (L): HA 3.735 3.735 3.726 0.009 RESID 15 (L): C 176.261 176.261 178.728 -2.467 RESID 15 (L): CA 55.494 55.494 58.969 -3.475 RESID 15 (L): CB 36.676 36.676 41.744 -5.068 RESID 15 (L): H 9.072 9.072 8.462 0.610 RESID 16 (W): N 120.587 120.587 119.341 1.246 RESID 16 (W): HA 3.660 3.660 4.285 -0.625 RESID 16 (W): C 173.925 173.925 178.056 -4.131 RESID 16 (W): CA 61.127 61.127 61.633 -0.506 RESID 16 (W): CB 26.247 26.247 29.701 -3.454 RESID 16 (W): H 8.142 8.142 8.385 -0.243 RESID 17 (H): N 117.927 117.927 118.630 -0.703 RESID 17 (H): HA 4.022 4.022 4.492 -0.470 RESID 17 (H): C 173.650 173.650 177.027 -3.377 RESID 17 (H): CA 57.350 57.350 59.647 -2.296 RESID 17 (H): CB 25.231 25.231 29.956 -4.725 RESID 17 (H): H 7.697 7.697 7.662 0.035 RESID 18 (V): N 118.787 118.787 119.992 -1.205 RESID 18 (V): HA 2.949 2.949 3.521 -0.572 RESID 18 (V): C 174.321 174.321 177.640 -3.319 RESID 18 (V): CA 64.400 64.400 66.076 -1.676 RESID 18 (V): CB 28.400 28.400 31.278 -2.878 RESID 18 (V): H 7.651 7.651 7.760 -0.109 RESID 19 (R): N 118.108 118.108 118.772 -0.664 RESID 19 (R): HA 3.661 3.661 4.058 -0.397 RESID 19 (R): C 174.575 174.575 178.422 -3.847 RESID 19 (R): CA 57.558 57.558 59.274 -1.716 RESID 19 (R): CB 28.140 28.140 29.812 -1.672 RESID 19 (R): H 7.602 7.602 7.593 0.009 RESID 20 (K): N 121.889 121.889 119.213 2.676 RESID 20 (K): HA 3.530 3.530 4.117 -0.587 RESID 20 (K): C 174.970 174.970 178.686 -3.716 RESID 20 (K): CA 55.292 55.292 57.991 -2.699 RESID 20 (K): CB 28.420 28.420 32.416 -3.996 RESID 20 (K): H 8.304 8.304 7.859 0.445 RESID 21 (R): N 118.825 118.825 118.565 0.260 RESID 21 (R): HA 3.915 3.915 4.141 -0.226 RESID 21 (R): C 176.513 176.513 177.380 -0.867 RESID 21 (R): CA 55.003 55.003 58.555 -3.552 RESID 21 (R): CB 26.002 26.002 30.373 -4.371 RESID 21 (R): H 7.772 7.772 7.569 0.203 RESID 22 (F): N 120.501 120.501 119.291 1.210 RESID 22 (F): HA 3.899 3.899 4.372 -0.473 RESID 22 (F): C 173.880 173.880 175.989 -2.109 RESID 22 (F): CA 58.542 58.542 59.904 -1.362 RESID 22 (F): CB 35.961 35.961 39.587 -3.626 RESID 22 (F): H 7.799 7.799 7.550 0.249 RESID 23 (A): N 123.040 123.040 121.947 1.093 RESID 23 (A): HA 3.720 3.720 4.015 -0.295 RESID 23 (A): C 179.545 179.545 179.884 -0.339 RESID 23 (A): CA 51.750 51.750 54.856 -3.106 RESID 23 (A): CB 15.970 15.970 18.302 -2.332 RESID 23 (A): H 8.627 8.627 8.050 0.577 RESID 24 (D): N 121.514 121.514 117.591 3.923 RESID 24 (D): HA 4.323 4.323 4.509 -0.186 RESID 24 (D): C 175.020 175.020 177.217 -2.197 RESID 24 (D): CA 53.645 53.645 56.333 -2.688 RESID 24 (D): CB 37.158 37.158 40.777 -3.619 RESID 24 (D): H 8.846 8.846 7.859 0.987 RESID 25 (Q): N 118.127 118.127 117.394 0.733 RESID 25 (Q): HA 4.159 4.159 4.326 -0.167 RESID 25 (Q): C 171.680 171.680 174.851 -3.171 RESID 25 (Q): CA 53.101 53.101 55.562 -2.461 RESID 25 (Q): CB 25.351 25.351 29.991 -4.640 RESID 25 (Q): H 7.192 7.192 7.399 -0.207 RESID 26 (E): N 112.361 112.361 117.815 -5.454 RESID 26 (E): HA 3.906 3.906 3.786 0.120 RESID 26 (E): C 173.060 173.060 174.590 -1.530 RESID 26 (E): CA 54.352 54.352 56.962 -2.610 RESID 26 (E): CB 22.759 22.759 27.978 -5.219 RESID 26 (E): H 7.975 7.975 7.721 0.254 RESID 27 (L): N 115.873 115.873 121.857 -5.984 RESID 27 (L): HA 4.043 4.043 4.190 -0.147 RESID 27 (L): C 172.610 172.610 176.355 -3.745 RESID 27 (L): CA 50.921 50.921 53.394 -2.473 RESID 27 (L): CB 40.359 40.359 41.495 -1.136 RESID 27 (L): H 5.781 5.781 7.343 -1.562 RESID 28 (G): N 103.011 103.011 112.329 -9.318 RESID 28 (G): C 172.297 172.297 173.320 -1.023 RESID 28 (G): CA 41.348 41.348 44.139 -2.791 RESID 28 (G): H 7.785 7.785 7.891 -0.106 RESID 29 (D): N 122.671 122.671 120.344 2.327 RESID 29 (D): HA 4.720 4.720 4.822 -0.102 RESID 29 (D): C 172.137 172.137 177.555 -5.418 RESID 29 (D): CA 48.748 48.748 53.342 -4.593 RESID 29 (D): CB 38.519 38.519 42.196 -3.677 RESID 29 (D): H 7.515 7.515 8.252 -0.737 RESID 30 (A): N 119.757 119.757 122.725 -2.968 RESID 30 (A): HA 4.240 4.240 4.259 -0.019 RESID 30 (A): CA 54.400 54.400 55.402 -1.002 RESID 30 (A): CB 12.540 12.540 17.432 -4.892 RESID 30 (A): H 8.492 8.492 8.563 -0.071 RESID 31 (P): HA 4.361 4.361 4.527 -0.166 RESID 31 (P): C 175.699 175.699 178.012 -2.313 RESID 31 (P): CA 63.220 63.220 64.590 -1.370 RESID 31 (P): CB 28.336 28.336 31.405 -3.069 RESID 32 (F): N 119.824 119.824 118.984 0.840 RESID 32 (F): HA 3.885 3.885 4.255 -0.370 RESID 32 (F): C 176.949 176.949 177.016 -0.067 RESID 32 (F): CA 59.685 59.685 61.840 -2.155 RESID 32 (F): CB 36.778 36.778 39.363 -2.585 RESID 32 (F): H 7.949 7.949 7.614 0.335 RESID 33 (L): N 121.755 121.755 119.098 2.657 RESID 33 (L): HA 4.063 4.063 4.056 0.007 RESID 33 (L): C 176.490 176.490 178.929 -2.439 RESID 33 (L): CA 54.968 54.968 57.671 -2.703 RESID 33 (L): CB 38.335 38.335 40.897 -2.562 RESID 33 (L): H 8.386 8.386 7.728 0.658 RESID 34 (D): N 121.771 121.771 119.850 1.921 RESID 34 (D): HA 4.399 4.399 4.320 0.079 RESID 34 (D): C 176.196 176.196 178.982 -2.786 RESID 34 (D): CA 54.871 54.871 58.003 -3.132 RESID 34 (D): CB 38.471 38.471 40.740 -2.269 RESID 34 (D): H 8.252 8.252 7.544 0.708 RESID 35 (R): N 119.119 119.119 119.393 -0.274 RESID 35 (R): HA 3.818 3.818 3.999 -0.181 RESID 35 (R): C 175.752 175.752 178.900 -3.148 RESID 35 (R): CA 57.302 57.302 59.167 -1.865 RESID 35 (R): CB 27.486 27.486 30.248 -2.762 RESID 35 (R): H 8.197 8.197 7.598 0.599 RESID 36 (L): N 120.940 120.940 119.743 1.197 RESID 36 (L): HA 3.872 3.872 4.037 -0.165 RESID 36 (L): C 177.676 177.676 179.304 -1.628 RESID 36 (L): CA 55.818 55.818 57.949 -2.131 RESID 36 (L): CB 40.156 40.156 41.680 -1.524 RESID 36 (L): H 7.735 7.735 8.143 -0.408 RESID 37 (R): N 120.596 120.596 117.921 2.675 RESID 37 (R): HA 4.241 4.241 4.064 0.177 RESID 37 (R): C 174.571 174.571 178.985 -4.414 RESID 37 (R): CA 56.891 56.891 59.777 -2.886 RESID 37 (R): CB 27.936 27.936 29.982 -2.046 RESID 37 (R): H 8.006 8.006 7.679 0.327 RESID 38 (R): N 121.436 121.436 118.478 2.958 RESID 38 (R): HA 3.987 3.987 4.079 -0.092 RESID 38 (R): C 177.290 177.290 178.153 -0.863 RESID 38 (R): CA 57.131 57.131 59.156 -2.025 RESID 38 (R): CB 27.450 27.450 30.063 -2.613 RESID 38 (R): H 8.307 8.307 7.631 0.676 RESID 39 (D): N 120.034 120.034 117.861 2.173 RESID 39 (D): HA 4.529 4.529 4.714 -0.185 RESID 39 (D): C 174.864 174.864 177.774 -2.910 RESID 39 (D): CA 53.700 53.700 56.600 -2.900 RESID 39 (D): CB 37.158 37.158 41.867 -4.710 RESID 39 (D): H 8.737 8.737 7.694 1.043 RESID 40 (Q): N 121.853 121.853 120.840 1.013 RESID 40 (Q): HA 2.999 2.999 3.436 -0.437 RESID 40 (Q): C 175.010 175.010 177.776 -2.766 RESID 40 (Q): CA 56.747 56.747 59.111 -2.364 RESID 40 (Q): CB 25.196 25.196 28.558 -3.362 RESID 40 (Q): H 7.954 7.954 8.069 -0.115 RESID 41 (K): N 117.346 117.346 118.856 -1.510 RESID 41 (K): HA 3.914 3.914 4.032 -0.118 RESID 41 (K): C 177.117 177.117 179.322 -2.205 RESID 41 (K): CA 56.689 56.689 59.266 -2.577 RESID 41 (K): CB 29.446 29.446 31.995 -2.549 RESID 41 (K): H 7.014 7.014 7.511 -0.497 RESID 42 (S): N 115.844 115.844 116.246 -0.402 RESID 42 (S): HA 4.262 4.262 4.306 -0.044 RESID 42 (S): C 175.262 175.262 176.334 -1.072 RESID 42 (S): CA 58.256 58.256 60.953 -2.696 RESID 42 (S): CB 59.683 59.683 62.812 -3.129 RESID 42 (S): H 7.875 7.875 7.623 0.252 RESID 43 (L): N 123.254 123.254 122.276 0.978 RESID 43 (L): HA 4.082 4.082 4.149 -0.067 RESID 43 (L): C 176.505 176.505 179.193 -2.688 RESID 43 (L): CA 55.621 55.621 57.508 -1.887 RESID 43 (L): CB 38.460 38.460 41.241 -2.781 RESID 43 (L): H 8.736 8.736 8.343 0.393 RESID 44 (R): N 118.877 118.877 117.971 0.906 RESID 44 (R): HA 4.011 4.011 4.031 -0.020 RESID 44 (R): C 177.379 177.379 179.089 -1.710 RESID 44 (R): CA 56.911 56.911 59.562 -2.651 RESID 44 (R): CB 26.602 26.602 30.095 -3.493 RESID 44 (R): H 7.686 7.686 7.930 -0.244 RESID 45 (G): N 107.372 107.372 106.175 1.197 RESID 45 (G): C 173.935 173.935 175.809 -1.874 RESID 45 (G): CA 44.395 44.395 46.405 -2.010 RESID 45 (G): H 7.762 7.762 8.009 -0.247 RESID 46 (R): N 123.780 123.780 121.885 1.895 RESID 46 (R): HA 3.902 3.902 4.241 -0.339 RESID 46 (R): C 175.910 175.910 178.402 -2.492 RESID 46 (R): CA 56.375 56.375 58.315 -1.940 RESID 46 (R): CB 28.851 28.851 30.199 -1.348 RESID 46 (R): H 8.381 8.381 7.596 0.785 RESID 47 (G): N 107.330 107.330 107.196 0.134 RESID 47 (G): C 173.406 173.406 176.082 -2.676 RESID 47 (G): CA 45.429 45.429 46.810 -1.381 RESID 47 (G): H 8.782 8.782 7.789 0.993 RESID 48 (S): N 116.214 116.214 117.266 -1.052 RESID 48 (S): HA 4.200 4.200 4.185 0.015 RESID 48 (S): C 174.824 174.824 177.133 -2.309 RESID 48 (S): CA 58.531 58.531 61.578 -3.047 RESID 48 (S): CB 59.837 59.837 62.635 -2.798 RESID 48 (S): H 7.737 7.737 7.657 0.080 RESID 49 (T): N 118.158 118.158 118.130 0.028 RESID 49 (T): HA 3.885 3.885 3.974 -0.089 RESID 49 (T): C 173.322 173.322 176.229 -2.907 RESID 49 (T): CA 63.385 63.385 64.873 -1.488 RESID 49 (T): CB 65.997 65.997 68.534 -2.537 RESID 49 (T): H 7.784 7.784 7.450 0.334 RESID 50 (L): N 118.727 118.727 120.526 -1.799 RESID 50 (L): HA 4.050 4.050 4.307 -0.257 RESID 50 (L): C 174.153 174.153 177.414 -3.261 RESID 50 (L): CA 52.580 52.580 54.963 -2.383 RESID 50 (L): CB 39.994 39.994 42.440 -2.446 RESID 50 (L): H 7.734 7.734 7.634 0.100 RESID 51 (G): N 108.894 108.894 107.649 1.245 RESID 51 (G): C 171.597 171.597 174.102 -2.505 RESID 51 (G): CA 43.400 43.400 45.412 -2.012 RESID 51 (G): H 7.698 7.698 7.713 -0.015 RESID 52 (L): N 119.252 119.252 120.164 -0.912 RESID 52 (L): HA 4.638 4.638 4.576 0.062 RESID 52 (L): C 172.244 172.244 176.401 -4.157 RESID 52 (L): CA 50.261 50.261 54.178 -3.917 RESID 52 (L): CB 42.411 42.411 44.566 -2.155 RESID 52 (L): H 7.661 7.661 7.676 -0.015 RESID 53 (D): N 121.433 121.433 124.546 -3.113 RESID 53 (D): HA 4.658 4.658 4.678 -0.020 RESID 53 (D): C 174.204 174.204 177.286 -3.082 RESID 53 (D): CA 50.435 50.435 55.122 -4.687 RESID 53 (D): CB 40.206 40.206 41.938 -1.732 RESID 53 (D): H 8.127 8.127 8.561 -0.434 RESID 54 (I): N 125.804 125.804 127.445 -1.641 RESID 54 (I): HA 3.797 3.797 3.709 0.088 RESID 54 (I): C 176.613 176.613 177.152 -0.539 RESID 54 (I): CA 62.133 62.133 64.475 -2.342 RESID 54 (I): CB 35.036 35.036 38.596 -3.559 RESID 54 (I): H 8.788 8.788 8.806 -0.018 RESID 55 (E): N 125.797 125.797 119.107 6.690 RESID 55 (E): HA 4.009 4.009 3.962 0.047 RESID 55 (E): C 176.730 176.730 179.056 -2.326 RESID 55 (E): CA 57.998 57.998 59.950 -1.952 RESID 55 (E): CB 25.895 25.895 28.940 -3.045 RESID 55 (E): H 8.945 8.945 8.685 0.260 RESID 56 (T): N 117.286 117.286 114.809 2.477 RESID 56 (T): HA 3.817 3.817 4.075 -0.258 RESID 56 (T): C 174.617 174.617 175.611 -0.994 RESID 56 (T): CA 63.766 63.766 65.896 -2.130 RESID 56 (T): CB 65.452 65.452 68.501 -3.049 RESID 56 (T): H 8.240 8.240 8.136 0.104 RESID 57 (A): N 125.072 125.072 123.216 1.856 RESID 57 (A): HA 4.230 4.230 4.248 -0.018 RESID 57 (A): C 176.346 176.346 179.263 -2.917 RESID 57 (A): CA 52.650 52.650 55.161 -2.511 RESID 57 (A): CB 17.400 17.400 18.269 -0.869 RESID 57 (A): H 8.121 8.121 8.278 -0.157 RESID 58 (T): N 115.752 115.752 110.578 5.174 RESID 58 (T): HA 3.632 3.632 4.115 -0.483 RESID 58 (T): C 172.862 172.862 176.166 -3.304 RESID 58 (T): CA 65.100 65.100 65.615 -0.515 RESID 58 (T): CB 66.100 66.100 68.665 -2.566 RESID 58 (T): H 8.381 8.381 8.514 -0.133 RESID 59 (R): N 120.537 120.537 120.994 -0.457 RESID 59 (R): HA 3.911 3.911 4.270 -0.359 RESID 59 (R): C 176.099 176.099 178.010 -1.911 RESID 59 (R): CA 56.616 56.616 58.749 -2.133 RESID 59 (R): CB 27.022 27.022 30.421 -3.399 RESID 59 (R): H 7.245 7.245 7.311 -0.066 RESID 60 (A): N 121.996 121.996 122.212 -0.216 RESID 60 (A): HA 4.120 4.120 4.048 0.072 RESID 60 (A): C 178.745 178.745 179.171 -0.426 RESID 60 (A): CA 52.000 52.000 54.786 -2.786 RESID 60 (A): CB 15.824 15.824 18.478 -2.654 RESID 60 (A): H 7.489 7.489 8.224 -0.735 RESID 61 (G): N 108.024 108.024 104.817 3.207 RESID 61 (G): C 171.515 171.515 175.111 -3.596 RESID 61 (G): CA 43.797 43.797 45.992 -2.195 RESID 61 (G): H 8.721 8.721 8.246 0.475 RESID 62 (K): N 123.393 123.393 121.223 2.170 RESID 62 (K): HA 1.780 1.780 2.586 -0.806 RESID 62 (K): C 174.612 174.612 178.222 -3.610 RESID 62 (K): CA 56.683 56.683 58.991 -2.308 RESID 62 (K): CB 29.920 29.920 32.068 -2.148 RESID 62 (K): H 7.683 7.683 7.426 0.257 RESID 63 (Q): N 114.582 114.582 116.435 -1.853 RESID 63 (Q): HA 3.920 3.920 4.007 -0.087 RESID 63 (Q): C 176.294 176.294 178.621 -2.327 RESID 63 (Q): CA 55.604 55.604 58.481 -2.877 RESID 63 (Q): CB 25.557 25.557 28.816 -3.259 RESID 63 (Q): H 6.637 6.637 7.424 -0.787 RESID 64 (I): N 119.051 119.051 117.373 1.678 RESID 64 (I): HA 3.571 3.571 3.804 -0.233 RESID 64 (I): C 175.402 175.402 177.299 -1.897 RESID 64 (I): CA 62.529 62.529 63.794 -1.264 RESID 64 (I): CB 36.198 36.198 37.645 -1.447 RESID 64 (I): H 7.092 7.092 7.286 -0.194 RESID 65 (V): N 118.800 118.800 119.710 -0.910 RESID 65 (V): HA 3.386 3.386 3.756 -0.370 RESID 65 (V): C 174.546 174.546 177.384 -2.838 RESID 65 (V): CA 64.500 64.500 65.369 -0.869 RESID 65 (V): CB 28.300 28.300 32.067 -3.767 RESID 65 (V): H 8.103 8.103 7.080 1.023 RESID 66 (E): N 118.966 118.966 119.822 -0.856 RESID 66 (E): HA 3.810 3.810 3.912 -0.102 RESID 66 (E): C 176.292 176.292 179.258 -2.966 RESID 66 (E): CA 57.618 57.618 59.887 -2.269 RESID 66 (E): CB 26.391 26.391 29.384 -2.993 RESID 66 (E): H 8.654 8.654 7.603 1.051 RESID 67 (R): N 118.499 118.499 117.578 0.921 RESID 67 (R): HA 3.990 3.990 4.093 -0.103 RESID 67 (R): C 176.039 176.039 178.541 -2.502 RESID 67 (R): CA 56.996 56.996 58.727 -1.731 RESID 67 (R): CB 26.783 26.783 30.257 -3.474 RESID 67 (R): H 7.270 7.270 7.706 -0.436 RESID 68 (I): N 120.031 120.031 117.631 2.400 RESID 68 (I): HA 3.721 3.721 4.088 -0.367 RESID 68 (I): C 176.061 176.061 176.656 -0.595 RESID 68 (I): CA 61.970 61.970 63.056 -1.086 RESID 68 (I): CB 35.254 35.254 38.384 -3.130 RESID 68 (I): H 7.569 7.569 7.609 -0.040 RESID 69 (L): N 118.859 118.859 118.224 0.635 RESID 69 (L): HA 4.127 4.127 4.145 -0.018 RESID 69 (L): C 176.859 176.859 177.686 -0.827 RESID 69 (L): CA 54.525 54.525 56.431 -1.907 RESID 69 (L): CB 38.150 38.150 42.098 -3.948 RESID 69 (L): H 8.305 8.305 7.320 0.985 RESID 70 (K): N 119.685 119.685 117.594 2.091 RESID 70 (K): HA 4.098 4.098 4.157 -0.059 RESID 70 (K): C 175.484 175.484 178.030 -2.546 RESID 70 (K): CA 55.580 55.580 57.970 -2.390 RESID 70 (K): CB 29.700 29.700 32.164 -2.464 RESID 70 (K): H 7.748 7.748 7.450 0.298 RESID 71 (E): N 118.055 118.055 119.723 -1.668 RESID 71 (E): HA 4.175 4.175 4.233 -0.058 RESID 71 (E): C 174.094 174.094 175.850 -1.756 RESID 71 (E): CA 54.411 54.411 56.934 -2.523 RESID 71 (E): CB 27.038 27.038 30.062 -3.024 RESID 71 (E): H 7.644 7.644 7.910 -0.266 RESID 72 (E): N 118.922 118.922 118.006 0.916 RESID 72 (E): HA 4.164 4.164 4.138 0.026 RESID 72 (E): C 172.677 172.677 175.051 -2.374 RESID 72 (E): CA 53.047 53.047 57.038 -3.991 RESID 72 (E): CB 25.297 25.297 28.935 -3.638 RESID 72 (E): H 7.603 7.603 8.001 -0.398 N HA C CA CB H RESID 3 (S): 4.422 -0.523 -1.375 -0.281 -4.408 0.998 RESID 4 (N): 1.715 -0.177 -0.632 -2.454 -5.105 0.037 RESID 5 (T): 9.386 0.030 -0.984 -0.914 -2.611 0.203 RESID 6 (V): 5.234 -0.692 -2.455 0.526 -3.795 0.288 RESID 7 (S): -0.406 0.214 -3.226 -2.647 -3.075 0.661 RESID 8 (S): 0.138 -0.621 -4.398 -0.797 -2.447 0.331 RESID 9 (F): -1.872 -0.108 -2.665 -2.057 -3.195 0.012 RESID 10 (Q): 0.324 -0.354 -2.374 -2.578 -5.141 -0.029 RESID 11 (V): -0.068 -0.508 -2.773 -0.432 -3.298 0.178 RESID 12 (D): -0.088 -0.077 -0.710 -2.582 -3.350 0.418 RESID 13 (C): 1.111 -0.064 -1.092 -1.439 -3.838 0.517 RESID 14 (F): -0.472 0.186 -2.944 -1.132 -3.045 0.688 RESID 15 (L): -1.447 0.009 -2.467 -3.475 -5.068 0.610 RESID 16 (W): 1.246 -0.625 -4.131 -0.506 -3.454 -0.243 RESID 17 (H): -0.703 -0.470 -3.377 -2.296 -4.725 0.035 RESID 18 (V): -1.205 -0.572 -3.319 -1.676 -2.878 -0.109 RESID 19 (R): -0.664 -0.397 -3.847 -1.716 -1.672 0.009 RESID 20 (K): 2.676 -0.587 -3.716 -2.699 -3.996 0.445 RESID 21 (R): 0.260 -0.226 -0.867 -3.552 -4.371 0.203 RESID 22 (F): 1.210 -0.473 -2.109 -1.362 -3.626 0.249 RESID 23 (A): 1.093 -0.295 -0.339 -3.106 -2.332 0.577 RESID 24 (D): 3.923 -0.186 -2.197 -2.688 -3.619 0.987 RESID 25 (Q): 0.733 -0.167 -3.171 -2.461 -4.640 -0.207 RESID 26 (E): -5.454 0.120 -1.530 -2.610 -5.219 0.254 RESID 27 (L): -5.984 -0.147 -3.745 -2.473 -1.136 -1.562 RESID 28 (G): -9.318 ----- -1.023 -2.791 ----- -0.106 RESID 29 (D): 2.327 -0.102 -5.418 -4.593 -3.677 -0.737 RESID 30 (A): -2.968 -0.019 ----- -1.002 -4.892 -0.071 RESID 31 (P): ----- -0.166 -2.313 -1.370 -3.069 ----- RESID 32 (F): 0.840 -0.370 -0.067 -2.155 -2.585 0.335 RESID 33 (L): 2.657 0.007 -2.439 -2.703 -2.562 0.658 RESID 34 (D): 1.921 0.079 -2.786 -3.132 -2.269 0.708 RESID 35 (R): -0.274 -0.181 -3.148 -1.865 -2.762 0.599 RESID 36 (L): 1.197 -0.165 -1.628 -2.131 -1.524 -0.408 RESID 37 (R): 2.675 0.177 -4.414 -2.886 -2.046 0.327 RESID 38 (R): 2.958 -0.092 -0.863 -2.025 -2.613 0.676 RESID 39 (D): 2.173 -0.185 -2.910 -2.900 -4.710 1.043 RESID 40 (Q): 1.013 -0.437 -2.766 -2.364 -3.362 -0.115 RESID 41 (K): -1.510 -0.118 -2.205 -2.577 -2.549 -0.497 RESID 42 (S): -0.402 -0.044 -1.072 -2.696 -3.129 0.252 RESID 43 (L): 0.978 -0.067 -2.688 -1.887 -2.781 0.393 RESID 44 (R): 0.906 -0.020 -1.710 -2.651 -3.493 -0.244 RESID 45 (G): 1.197 ----- -1.874 -2.010 ----- -0.247 RESID 46 (R): 1.895 -0.339 -2.492 -1.940 -1.348 0.785 RESID 47 (G): 0.134 ----- -2.676 -1.381 ----- 0.993 RESID 48 (S): -1.052 0.015 -2.309 -3.047 -2.798 0.080 RESID 49 (T): 0.028 -0.089 -2.907 -1.488 -2.537 0.334 RESID 50 (L): -1.799 -0.257 -3.261 -2.383 -2.446 0.100 RESID 51 (G): 1.245 ----- -2.505 -2.012 ----- -0.015 RESID 52 (L): -0.912 0.062 -4.157 -3.917 -2.155 -0.015 RESID 53 (D): -3.113 -0.020 -3.082 -4.687 -1.732 -0.434 RESID 54 (I): -1.641 0.088 -0.539 -2.342 -3.559 -0.018 RESID 55 (E): 6.690 0.047 -2.326 -1.952 -3.045 0.260 RESID 56 (T): 2.477 -0.258 -0.994 -2.130 -3.049 0.104 RESID 57 (A): 1.856 -0.018 -2.917 -2.511 -0.869 -0.157 RESID 58 (T): 5.174 -0.483 -3.304 -0.515 -2.566 -0.133 RESID 59 (R): -0.457 -0.359 -1.911 -2.133 -3.399 -0.066 RESID 60 (A): -0.216 0.072 -0.426 -2.786 -2.654 -0.735 RESID 61 (G): 3.207 ----- -3.596 -2.195 ----- 0.475 RESID 62 (K): 2.170 -0.806 -3.610 -2.308 -2.148 0.257 RESID 63 (Q): -1.853 -0.087 -2.327 -2.877 -3.259 -0.787 RESID 64 (I): 1.678 -0.233 -1.897 -1.264 -1.447 -0.194 RESID 65 (V): -0.910 -0.370 -2.838 -0.869 -3.767 1.023 RESID 66 (E): -0.856 -0.102 -2.966 -2.269 -2.993 1.051 RESID 67 (R): 0.921 -0.103 -2.502 -1.731 -3.474 -0.436 RESID 68 (I): 2.400 -0.367 -0.595 -1.086 -3.130 -0.040 RESID 69 (L): 0.635 -0.018 -0.827 -1.907 -3.948 0.985 RESID 70 (K): 2.091 -0.059 -2.546 -2.390 -2.464 0.298 RESID 71 (E): -1.668 -0.058 -1.756 -2.523 -3.024 -0.266 RESID 72 (E): 0.916 0.026 -2.374 -3.991 -3.638 -0.398 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 69 Average Difference: -0.587 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 76 Average Difference: 0.166 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.614 ppm Count: 70 Average Difference: 2.365 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 2.374 ppm Count: 71 Average Difference: 2.178 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 3.286 ppm Count: 66 Average Difference: 3.134 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 69 Average Difference: -0.162 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.993 -0.290 RESID 2 (D): C 173.678 173.678 174.907 -1.229 RESID 2 (D): CA 51.357 51.357 54.191 -2.834 RESID 2 (D): CB 39.114 39.114 42.146 -3.032 RESID 3 (S): N 118.993 118.993 118.384 0.609 RESID 3 (S): HA 4.237 4.237 4.442 -0.205 RESID 3 (S): C 173.240 173.240 175.250 -2.010 RESID 3 (S): CA 57.300 57.300 59.527 -2.227 RESID 3 (S): CB 60.653 60.653 64.644 -3.991 RESID 3 (S): H 8.745 8.745 8.825 -0.080 RESID 4 (N): N 122.369 122.369 119.802 2.567 RESID 4 (N): HA 4.576 4.576 4.728 -0.152 RESID 4 (N): C 176.101 176.101 176.685 -0.584 RESID 4 (N): CA 52.488 52.488 55.100 -2.612 RESID 4 (N): CB 33.507 33.507 39.266 -5.759 RESID 4 (N): H 8.865 8.865 8.750 0.115 RESID 5 (T): N 122.349 122.349 115.183 7.166 RESID 5 (T): HA 4.330 4.330 4.342 -0.012 RESID 5 (T): C 174.576 174.576 175.318 -0.742 RESID 5 (T): CA 63.330 63.330 64.464 -1.134 RESID 5 (T): CB 66.155 66.155 69.108 -2.953 RESID 5 (T): H 8.200 8.200 7.995 0.205 RESID 6 (V): N 124.255 124.255 120.142 4.113 RESID 6 (V): HA 3.480 3.480 4.100 -0.620 RESID 6 (V): C 174.988 174.988 176.884 -1.896 RESID 6 (V): CA 64.919 64.919 63.792 1.127 RESID 6 (V): CB 28.699 28.699 32.465 -3.766 RESID 6 (V): H 7.590 7.590 7.655 -0.065 RESID 7 (S): N 116.402 116.402 116.410 -0.008 RESID 7 (S): HA 4.459 4.459 4.239 0.220 RESID 7 (S): C 173.494 173.494 176.768 -3.274 RESID 7 (S): CA 59.174 59.174 62.403 -3.229 RESID 7 (S): CB 60.020 60.020 62.953 -2.933 RESID 7 (S): H 8.721 8.721 7.943 0.778 RESID 8 (S): N 116.463 116.463 116.169 0.294 RESID 8 (S): HA 3.745 3.745 4.385 -0.640 RESID 8 (S): C 171.540 171.540 175.850 -4.310 RESID 8 (S): CA 60.322 60.322 61.060 -0.738 RESID 8 (S): CB 60.785 60.785 63.126 -2.341 RESID 8 (S): H 8.213 8.213 7.752 0.461 RESID 9 (F): N 121.530 121.530 123.478 -1.948 RESID 9 (F): HA 4.405 4.405 4.497 -0.092 RESID 9 (F): C 174.481 174.481 176.905 -2.424 RESID 9 (F): CA 58.488 58.488 60.526 -2.038 RESID 9 (F): CB 36.397 36.397 39.644 -3.247 RESID 9 (F): H 7.387 7.387 7.492 -0.105 RESID 10 (Q): N 119.460 119.460 119.062 0.398 RESID 10 (Q): HA 3.516 3.516 3.816 -0.300 RESID 10 (Q): C 176.083 176.083 178.618 -2.535 RESID 10 (Q): CA 56.595 56.595 59.175 -2.580 RESID 10 (Q): CB 23.672 23.672 28.844 -5.172 RESID 10 (Q): H 8.335 8.335 8.199 0.136 RESID 11 (V): N 119.513 119.513 119.698 -0.185 RESID 11 (V): HA 3.300 3.300 3.807 -0.507 RESID 11 (V): C 174.535 174.535 177.435 -2.900 RESID 11 (V): CA 65.180 65.180 65.524 -0.344 RESID 11 (V): CB 28.300 28.300 31.360 -3.060 RESID 11 (V): H 8.127 8.127 7.899 0.228 RESID 12 (D): N 120.959 120.959 121.135 -0.176 RESID 12 (D): HA 4.414 4.414 4.470 -0.056 RESID 12 (D): C 177.940 177.940 178.626 -0.686 RESID 12 (D): CA 55.349 55.349 57.981 -2.632 RESID 12 (D): CB 37.275 37.275 40.624 -3.349 RESID 12 (D): H 8.116 8.116 7.698 0.418 RESID 13 (C): N 119.479 119.479 118.396 1.083 RESID 13 (C): HA 4.015 4.015 4.124 -0.109 RESID 13 (C): C 175.349 175.349 176.538 -1.189 RESID 13 (C): CA 62.384 62.384 63.852 -1.468 RESID 13 (C): CB 23.610 23.610 27.318 -3.708 RESID 13 (C): H 8.448 8.448 8.067 0.381 RESID 14 (F): N 121.085 121.085 121.607 -0.522 RESID 14 (F): HA 4.460 4.460 4.311 0.149 RESID 14 (F): C 174.143 174.143 177.055 -2.912 RESID 14 (F): CA 59.902 59.902 60.852 -0.950 RESID 14 (F): CB 35.907 35.907 38.920 -3.014 RESID 14 (F): H 8.244 8.244 7.589 0.655 RESID 15 (L): N 118.069 118.069 119.360 -1.291 RESID 15 (L): HA 3.735 3.735 3.733 0.002 RESID 15 (L): C 176.261 176.261 178.740 -2.479 RESID 15 (L): CA 55.494 55.494 58.667 -3.173 RESID 15 (L): CB 36.676 36.676 41.587 -4.911 RESID 15 (L): H 9.072 9.072 8.342 0.730 RESID 16 (W): N 120.587 120.587 120.542 0.045 RESID 16 (W): HA 3.660 3.660 4.214 -0.554 RESID 16 (W): C 173.925 173.925 177.753 -3.828 RESID 16 (W): CA 61.127 61.127 61.899 -0.772 RESID 16 (W): CB 26.247 26.247 29.406 -3.159 RESID 16 (W): H 8.142 8.142 8.523 -0.381 RESID 17 (H): N 117.927 117.927 117.712 0.215 RESID 17 (H): HA 4.022 4.022 3.984 0.038 RESID 17 (H): C 173.650 173.650 176.509 -2.859 RESID 17 (H): CA 57.350 57.350 59.197 -1.847 RESID 17 (H): CB 25.231 25.231 29.859 -4.628 RESID 17 (H): H 7.697 7.697 7.586 0.111 RESID 18 (V): N 118.787 118.787 118.091 0.696 RESID 18 (V): HA 2.949 2.949 3.579 -0.630 RESID 18 (V): C 174.321 174.321 177.513 -3.192 RESID 18 (V): CA 64.400 64.400 65.391 -0.991 RESID 18 (V): CB 28.400 28.400 31.653 -3.253 RESID 18 (V): H 7.651 7.651 7.471 0.180 RESID 19 (R): N 118.108 118.108 118.660 -0.552 RESID 19 (R): HA 3.661 3.661 4.240 -0.579 RESID 19 (R): C 174.575 174.575 178.352 -3.777 RESID 19 (R): CA 57.558 57.558 59.172 -1.614 RESID 19 (R): CB 28.140 28.140 30.231 -2.091 RESID 19 (R): H 7.602 7.602 7.507 0.095 RESID 20 (K): N 121.889 121.889 119.329 2.560 RESID 20 (K): HA 3.530 3.530 4.017 -0.487 RESID 20 (K): C 174.970 174.970 178.664 -3.694 RESID 20 (K): CA 55.292 55.292 57.632 -2.340 RESID 20 (K): CB 28.420 28.420 31.721 -3.301 RESID 20 (K): H 8.304 8.304 7.929 0.375 RESID 21 (R): N 118.825 118.825 118.371 0.454 RESID 21 (R): HA 3.915 3.915 4.099 -0.184 RESID 21 (R): C 176.513 176.513 177.140 -0.627 RESID 21 (R): CA 55.003 55.003 57.995 -2.992 RESID 21 (R): CB 26.002 26.002 29.868 -3.866 RESID 21 (R): H 7.772 7.772 7.583 0.189 RESID 22 (F): N 120.501 120.501 118.838 1.663 RESID 22 (F): HA 3.899 3.899 4.331 -0.432 RESID 22 (F): C 173.880 173.880 176.285 -2.405 RESID 22 (F): CA 58.542 58.542 60.602 -2.059 RESID 22 (F): CB 35.961 35.961 39.777 -3.816 RESID 22 (F): H 7.799 7.799 7.574 0.225 RESID 23 (A): N 123.040 123.040 121.605 1.435 RESID 23 (A): HA 3.720 3.720 4.126 -0.406 RESID 23 (A): C 179.545 179.545 179.903 -0.358 RESID 23 (A): CA 51.750 51.750 55.056 -3.306 RESID 23 (A): CB 15.970 15.970 18.345 -2.375 RESID 23 (A): H 8.627 8.627 8.287 0.340 RESID 24 (D): N 121.514 121.514 117.447 4.067 RESID 24 (D): HA 4.323 4.323 4.513 -0.190 RESID 24 (D): C 175.020 175.020 177.100 -2.080 RESID 24 (D): CA 53.645 53.645 56.225 -2.580 RESID 24 (D): CB 37.158 37.158 40.760 -3.602 RESID 24 (D): H 8.846 8.846 7.897 0.949 RESID 25 (Q): N 118.127 118.127 116.922 1.205 RESID 25 (Q): HA 4.159 4.159 4.348 -0.189 RESID 25 (Q): C 171.680 171.680 174.907 -3.227 RESID 25 (Q): CA 53.101 53.101 55.209 -2.108 RESID 25 (Q): CB 25.351 25.351 29.914 -4.563 RESID 25 (Q): H 7.192 7.192 7.355 -0.163 RESID 26 (E): N 112.361 112.361 117.510 -5.149 RESID 26 (E): HA 3.906 3.906 3.862 0.044 RESID 26 (E): C 173.060 173.060 175.259 -2.199 RESID 26 (E): CA 54.352 54.352 56.757 -2.405 RESID 26 (E): CB 22.759 22.759 27.674 -4.915 RESID 26 (E): H 7.975 7.975 7.736 0.239 RESID 27 (L): N 115.873 115.873 120.846 -4.973 RESID 27 (L): HA 4.043 4.043 4.094 -0.051 RESID 27 (L): C 172.610 172.610 175.637 -3.027 RESID 27 (L): CA 50.921 50.921 54.275 -3.353 RESID 27 (L): CB 40.359 40.359 42.141 -1.782 RESID 27 (L): H 5.781 5.781 7.506 -1.725 RESID 28 (G): N 103.011 103.011 111.338 -8.327 RESID 28 (G): C 172.297 172.297 173.210 -0.913 RESID 28 (G): CA 41.348 41.348 44.011 -2.663 RESID 28 (G): H 7.785 7.785 8.100 -0.315 RESID 29 (D): N 122.671 122.671 119.667 3.004 RESID 29 (D): HA 4.720 4.720 4.781 -0.061 RESID 29 (D): C 172.137 172.137 177.868 -5.731 RESID 29 (D): CA 48.748 48.748 53.457 -4.709 RESID 29 (D): CB 38.519 38.519 41.691 -3.172 RESID 29 (D): H 7.515 7.515 8.286 -0.771 RESID 30 (A): N 119.757 119.757 123.331 -3.574 RESID 30 (A): HA 4.240 4.240 4.235 0.005 RESID 30 (A): CA 54.400 54.400 55.303 -0.902 RESID 30 (A): CB 12.540 12.540 16.898 -4.358 RESID 30 (A): H 8.492 8.492 8.609 -0.117 RESID 31 (P): HA 4.361 4.361 4.573 -0.212 RESID 31 (P): C 175.699 175.699 178.058 -2.359 RESID 31 (P): CA 63.220 63.220 64.510 -1.290 RESID 31 (P): CB 28.336 28.336 31.314 -2.978 RESID 32 (F): N 119.824 119.824 118.681 1.143 RESID 32 (F): HA 3.885 3.885 4.270 -0.385 RESID 32 (F): C 176.949 176.949 177.192 -0.243 RESID 32 (F): CA 59.685 59.685 62.000 -2.315 RESID 32 (F): CB 36.778 36.778 39.312 -2.534 RESID 32 (F): H 7.949 7.949 7.723 0.226 RESID 33 (L): N 121.755 121.755 119.383 2.372 RESID 33 (L): HA 4.063 4.063 3.959 0.104 RESID 33 (L): C 176.490 176.490 178.269 -1.779 RESID 33 (L): CA 54.968 54.968 58.171 -3.203 RESID 33 (L): CB 38.335 38.335 41.870 -3.535 RESID 33 (L): H 8.386 8.386 7.745 0.641 RESID 34 (D): N 121.771 121.771 119.855 1.916 RESID 34 (D): HA 4.399 4.399 4.312 0.087 RESID 34 (D): C 176.196 176.196 178.859 -2.663 RESID 34 (D): CA 54.871 54.871 58.160 -3.289 RESID 34 (D): CB 38.471 38.471 40.635 -2.164 RESID 34 (D): H 8.252 8.252 7.582 0.670 RESID 35 (R): N 119.119 119.119 119.476 -0.357 RESID 35 (R): HA 3.818 3.818 3.936 -0.118 RESID 35 (R): C 175.752 175.752 178.527 -2.775 RESID 35 (R): CA 57.302 57.302 59.132 -1.830 RESID 35 (R): CB 27.486 27.486 30.240 -2.754 RESID 35 (R): H 8.197 8.197 7.848 0.349 RESID 36 (L): N 120.940 120.940 119.784 1.156 RESID 36 (L): HA 3.872 3.872 4.026 -0.154 RESID 36 (L): C 177.676 177.676 179.148 -1.472 RESID 36 (L): CA 55.818 55.818 57.840 -2.022 RESID 36 (L): CB 40.156 40.156 41.323 -1.167 RESID 36 (L): H 7.735 7.735 7.931 -0.196 RESID 37 (R): N 120.596 120.596 117.780 2.816 RESID 37 (R): HA 4.241 4.241 4.012 0.229 RESID 37 (R): C 174.571 174.571 178.822 -4.251 RESID 37 (R): CA 56.891 56.891 59.682 -2.791 RESID 37 (R): CB 27.936 27.936 29.843 -1.907 RESID 37 (R): H 8.006 8.006 7.651 0.355 RESID 38 (R): N 121.436 121.436 118.507 2.929 RESID 38 (R): HA 3.987 3.987 4.070 -0.083 RESID 38 (R): C 177.290 177.290 178.094 -0.804 RESID 38 (R): CA 57.131 57.131 59.157 -2.026 RESID 38 (R): CB 27.450 27.450 30.106 -2.656 RESID 38 (R): H 8.307 8.307 7.593 0.714 RESID 39 (D): N 120.034 120.034 117.876 2.158 RESID 39 (D): HA 4.529 4.529 4.675 -0.146 RESID 39 (D): C 174.864 174.864 178.247 -3.383 RESID 39 (D): CA 53.700 53.700 56.480 -2.780 RESID 39 (D): CB 37.158 37.158 41.646 -4.488 RESID 39 (D): H 8.737 8.737 7.645 1.092 RESID 40 (Q): N 121.853 121.853 120.195 1.658 RESID 40 (Q): HA 2.999 2.999 3.979 -0.980 RESID 40 (Q): C 175.010 175.010 178.259 -3.249 RESID 40 (Q): CA 56.747 56.747 59.294 -2.547 RESID 40 (Q): CB 25.196 25.196 28.960 -3.764 RESID 40 (Q): H 7.954 7.954 8.262 -0.308 RESID 41 (K): N 117.346 117.346 119.215 -1.869 RESID 41 (K): HA 3.914 3.914 4.080 -0.166 RESID 41 (K): C 177.117 177.117 179.291 -2.174 RESID 41 (K): CA 56.689 56.689 59.324 -2.635 RESID 41 (K): CB 29.446 29.446 32.080 -2.634 RESID 41 (K): H 7.014 7.014 7.532 -0.518 RESID 42 (S): N 115.844 115.844 116.390 -0.546 RESID 42 (S): HA 4.262 4.262 4.303 -0.041 RESID 42 (S): C 175.262 175.262 176.433 -1.171 RESID 42 (S): CA 58.256 58.256 61.221 -2.965 RESID 42 (S): CB 59.683 59.683 62.831 -3.148 RESID 42 (S): H 7.875 7.875 7.687 0.188 RESID 43 (L): N 123.254 123.254 122.500 0.754 RESID 43 (L): HA 4.082 4.082 4.034 0.048 RESID 43 (L): C 176.505 176.505 178.989 -2.484 RESID 43 (L): CA 55.621 55.621 58.154 -2.534 RESID 43 (L): CB 38.460 38.460 41.904 -3.444 RESID 43 (L): H 8.736 8.736 8.303 0.433 RESID 44 (R): N 118.877 118.877 118.107 0.770 RESID 44 (R): HA 4.011 4.011 3.983 0.028 RESID 44 (R): C 177.379 177.379 178.958 -1.579 RESID 44 (R): CA 56.911 56.911 59.563 -2.652 RESID 44 (R): CB 26.602 26.602 30.018 -3.416 RESID 44 (R): H 7.686 7.686 7.650 0.036 RESID 45 (G): N 107.372 107.372 106.246 1.126 RESID 45 (G): C 173.935 173.935 175.823 -1.888 RESID 45 (G): CA 44.395 44.395 46.405 -2.010 RESID 45 (G): H 7.762 7.762 8.096 -0.334 RESID 46 (R): N 123.780 123.780 121.875 1.905 RESID 46 (R): HA 3.902 3.902 4.246 -0.344 RESID 46 (R): C 175.910 175.910 178.467 -2.557 RESID 46 (R): CA 56.375 56.375 58.382 -2.007 RESID 46 (R): CB 28.851 28.851 30.270 -1.419 RESID 46 (R): H 8.381 8.381 7.653 0.728 RESID 47 (G): N 107.330 107.330 107.133 0.197 RESID 47 (G): C 173.406 173.406 175.955 -2.549 RESID 47 (G): CA 45.429 45.429 46.726 -1.297 RESID 47 (G): H 8.782 8.782 7.813 0.969 RESID 48 (S): N 116.214 116.214 117.731 -1.517 RESID 48 (S): HA 4.200 4.200 4.145 0.055 RESID 48 (S): C 174.824 174.824 176.908 -2.084 RESID 48 (S): CA 58.531 58.531 61.522 -2.991 RESID 48 (S): CB 59.837 59.837 62.775 -2.938 RESID 48 (S): H 7.737 7.737 7.697 0.040 RESID 49 (T): N 118.158 118.158 118.112 0.046 RESID 49 (T): HA 3.885 3.885 3.981 -0.096 RESID 49 (T): C 173.322 173.322 176.286 -2.964 RESID 49 (T): CA 63.385 63.385 65.024 -1.639 RESID 49 (T): CB 65.997 65.997 68.691 -2.694 RESID 49 (T): H 7.784 7.784 7.475 0.309 RESID 50 (L): N 118.727 118.727 120.412 -1.685 RESID 50 (L): HA 4.050 4.050 4.305 -0.255 RESID 50 (L): C 174.153 174.153 177.586 -3.433 RESID 50 (L): CA 52.580 52.580 54.823 -2.243 RESID 50 (L): CB 39.994 39.994 42.336 -2.342 RESID 50 (L): H 7.734 7.734 7.615 0.119 RESID 51 (G): N 108.894 108.894 107.741 1.153 RESID 51 (G): C 171.597 171.597 174.053 -2.456 RESID 51 (G): CA 43.400 43.400 45.422 -2.022 RESID 51 (G): H 7.698 7.698 7.672 0.026 RESID 52 (L): N 119.252 119.252 120.103 -0.851 RESID 52 (L): HA 4.638 4.638 4.562 0.076 RESID 52 (L): C 172.244 172.244 176.411 -4.167 RESID 52 (L): CA 50.261 50.261 54.043 -3.782 RESID 52 (L): CB 42.411 42.411 44.433 -2.022 RESID 52 (L): H 7.661 7.661 7.541 0.120 RESID 53 (D): N 121.433 121.433 124.465 -3.032 RESID 53 (D): HA 4.658 4.658 4.672 -0.014 RESID 53 (D): C 174.204 174.204 177.267 -3.063 RESID 53 (D): CA 50.435 50.435 55.230 -4.795 RESID 53 (D): CB 40.206 40.206 41.890 -1.684 RESID 53 (D): H 8.127 8.127 8.561 -0.434 RESID 54 (I): N 125.804 125.804 127.356 -1.552 RESID 54 (I): HA 3.797 3.797 3.715 0.082 RESID 54 (I): C 176.613 176.613 177.213 -0.600 RESID 54 (I): CA 62.133 62.133 64.406 -2.273 RESID 54 (I): CB 35.036 35.036 38.596 -3.560 RESID 54 (I): H 8.788 8.788 8.788 0.000 RESID 55 (E): N 125.797 125.797 119.166 6.631 RESID 55 (E): HA 4.009 4.009 4.045 -0.036 RESID 55 (E): C 176.730 176.730 179.010 -2.280 RESID 55 (E): CA 57.998 57.998 59.886 -1.888 RESID 55 (E): CB 25.895 25.895 29.035 -3.140 RESID 55 (E): H 8.945 8.945 8.737 0.208 RESID 56 (T): N 117.286 117.286 114.310 2.976 RESID 56 (T): HA 3.817 3.817 4.121 -0.304 RESID 56 (T): C 174.617 174.617 175.570 -0.953 RESID 56 (T): CA 63.766 63.766 65.525 -1.760 RESID 56 (T): CB 65.452 65.452 68.490 -3.038 RESID 56 (T): H 8.240 8.240 8.149 0.091 RESID 57 (A): N 125.072 125.072 123.642 1.430 RESID 57 (A): HA 4.230 4.230 4.163 0.067 RESID 57 (A): C 176.346 176.346 179.039 -2.693 RESID 57 (A): CA 52.650 52.650 54.943 -2.293 RESID 57 (A): CB 17.400 17.400 18.328 -0.928 RESID 57 (A): H 8.121 8.121 7.996 0.125 RESID 58 (T): N 115.752 115.752 110.526 5.226 RESID 58 (T): HA 3.632 3.632 4.151 -0.519 RESID 58 (T): C 172.862 172.862 176.172 -3.310 RESID 58 (T): CA 65.100 65.100 65.695 -0.595 RESID 58 (T): CB 66.100 66.100 68.704 -2.604 RESID 58 (T): H 8.381 8.381 8.472 -0.091 RESID 59 (R): N 120.537 120.537 121.030 -0.493 RESID 59 (R): HA 3.911 3.911 4.262 -0.351 RESID 59 (R): C 176.099 176.099 178.000 -1.901 RESID 59 (R): CA 56.616 56.616 58.758 -2.142 RESID 59 (R): CB 27.022 27.022 30.411 -3.389 RESID 59 (R): H 7.245 7.245 7.306 -0.061 RESID 60 (A): N 121.996 121.996 122.293 -0.297 RESID 60 (A): HA 4.120 4.120 4.045 0.075 RESID 60 (A): C 178.745 178.745 179.195 -0.450 RESID 60 (A): CA 52.000 52.000 54.853 -2.853 RESID 60 (A): CB 15.824 15.824 18.465 -2.641 RESID 60 (A): H 7.489 7.489 8.265 -0.776 RESID 61 (G): N 108.024 108.024 105.101 2.923 RESID 61 (G): C 171.515 171.515 175.402 -3.887 RESID 61 (G): CA 43.797 43.797 46.264 -2.467 RESID 61 (G): H 8.721 8.721 8.374 0.347 RESID 62 (K): N 123.393 123.393 121.817 1.576 RESID 62 (K): HA 1.780 1.780 2.352 -0.572 RESID 62 (K): C 174.612 174.612 178.405 -3.793 RESID 62 (K): CA 56.683 56.683 59.086 -2.403 RESID 62 (K): CB 29.920 29.920 32.005 -2.085 RESID 62 (K): H 7.683 7.683 7.389 0.294 RESID 63 (Q): N 114.582 114.582 116.420 -1.838 RESID 63 (Q): HA 3.920 3.920 3.973 -0.053 RESID 63 (Q): C 176.294 176.294 178.521 -2.227 RESID 63 (Q): CA 55.604 55.604 58.282 -2.678 RESID 63 (Q): CB 25.557 25.557 28.761 -3.204 RESID 63 (Q): H 6.637 6.637 7.353 -0.716 RESID 64 (I): N 119.051 119.051 120.238 -1.187 RESID 64 (I): HA 3.571 3.571 3.599 -0.028 RESID 64 (I): C 175.402 175.402 178.041 -2.639 RESID 64 (I): CA 62.529 62.529 65.464 -2.935 RESID 64 (I): CB 36.198 36.198 37.787 -1.589 RESID 64 (I): H 7.092 7.092 7.215 -0.123 RESID 65 (V): N 118.800 118.800 119.291 -0.491 RESID 65 (V): HA 3.386 3.386 3.539 -0.153 RESID 65 (V): C 174.546 174.546 178.061 -3.515 RESID 65 (V): CA 64.500 64.500 66.008 -1.508 RESID 65 (V): CB 28.300 28.300 30.643 -2.343 RESID 65 (V): H 8.103 8.103 7.878 0.225 RESID 66 (E): N 118.966 118.966 119.059 -0.093 RESID 66 (E): HA 3.810 3.810 3.931 -0.121 RESID 66 (E): C 176.292 176.292 179.300 -3.008 RESID 66 (E): CA 57.618 57.618 59.272 -1.654 RESID 66 (E): CB 26.391 26.391 29.303 -2.912 RESID 66 (E): H 8.654 8.654 7.467 1.187 RESID 67 (R): N 118.499 118.499 118.726 -0.227 RESID 67 (R): HA 3.990 3.990 4.022 -0.032 RESID 67 (R): C 176.039 176.039 179.281 -3.242 RESID 67 (R): CA 56.996 56.996 58.977 -1.981 RESID 67 (R): CB 26.783 26.783 30.203 -3.420 RESID 67 (R): H 7.270 7.270 7.791 -0.521 RESID 68 (I): N 120.031 120.031 115.648 4.383 RESID 68 (I): HA 3.721 3.721 4.068 -0.347 RESID 68 (I): C 176.061 176.061 177.009 -0.948 RESID 68 (I): CA 61.970 61.970 64.196 -2.226 RESID 68 (I): CB 35.254 35.254 37.687 -2.433 RESID 68 (I): H 7.569 7.569 8.464 -0.895 RESID 69 (L): N 118.859 118.859 120.459 -1.600 RESID 69 (L): HA 4.127 4.127 4.203 -0.076 RESID 69 (L): C 176.859 176.859 178.337 -1.478 RESID 69 (L): CA 54.525 54.525 57.069 -2.544 RESID 69 (L): CB 38.150 38.150 42.414 -4.264 RESID 69 (L): H 8.305 8.305 7.521 0.784 RESID 70 (K): N 119.685 119.685 118.422 1.263 RESID 70 (K): HA 4.098 4.098 4.199 -0.101 RESID 70 (K): C 175.484 175.484 177.680 -2.196 RESID 70 (K): CA 55.580 55.580 58.269 -2.689 RESID 70 (K): CB 29.700 29.700 32.842 -3.142 RESID 70 (K): H 7.748 7.748 7.756 -0.008 RESID 71 (E): N 118.055 118.055 119.012 -0.957 RESID 71 (E): HA 4.175 4.175 4.256 -0.081 RESID 71 (E): C 174.094 174.094 177.664 -3.570 RESID 71 (E): CA 54.411 54.411 58.556 -4.145 RESID 71 (E): CB 27.038 27.038 30.623 -3.585 RESID 71 (E): H 7.644 7.644 8.066 -0.422 RESID 72 (E): N 118.922 118.922 116.160 2.762 RESID 72 (E): HA 4.164 4.164 4.502 -0.338 RESID 72 (E): C 172.677 172.677 176.258 -3.581 RESID 72 (E): CA 53.047 53.047 56.266 -3.219 RESID 72 (E): CB 25.297 25.297 31.834 -6.537 RESID 72 (E): H 7.603 7.603 7.949 -0.346 N HA C CA CB H RESID 3 (S): 0.609 -0.205 -2.010 -2.227 -3.991 -0.080 RESID 4 (N): 2.567 -0.152 -0.584 -2.612 -5.759 0.115 RESID 5 (T): 7.166 -0.012 -0.742 -1.134 -2.953 0.205 RESID 6 (V): 4.113 -0.620 -1.896 1.127 -3.766 -0.065 RESID 7 (S): -0.008 0.220 -3.274 -3.229 -2.933 0.778 RESID 8 (S): 0.294 -0.640 -4.310 -0.738 -2.341 0.461 RESID 9 (F): -1.948 -0.092 -2.424 -2.038 -3.247 -0.105 RESID 10 (Q): 0.398 -0.300 -2.535 -2.580 -5.172 0.136 RESID 11 (V): -0.185 -0.507 -2.900 -0.344 -3.060 0.228 RESID 12 (D): -0.176 -0.056 -0.686 -2.632 -3.349 0.418 RESID 13 (C): 1.083 -0.109 -1.189 -1.468 -3.708 0.381 RESID 14 (F): -0.522 0.149 -2.912 -0.950 -3.014 0.655 RESID 15 (L): -1.291 0.002 -2.479 -3.173 -4.911 0.730 RESID 16 (W): 0.045 -0.554 -3.828 -0.772 -3.159 -0.381 RESID 17 (H): 0.215 0.038 -2.859 -1.847 -4.628 0.111 RESID 18 (V): 0.696 -0.630 -3.192 -0.991 -3.253 0.180 RESID 19 (R): -0.552 -0.579 -3.777 -1.614 -2.091 0.095 RESID 20 (K): 2.560 -0.487 -3.694 -2.340 -3.301 0.375 RESID 21 (R): 0.454 -0.184 -0.627 -2.992 -3.866 0.189 RESID 22 (F): 1.663 -0.432 -2.405 -2.059 -3.816 0.225 RESID 23 (A): 1.435 -0.406 -0.358 -3.306 -2.375 0.340 RESID 24 (D): 4.067 -0.190 -2.080 -2.580 -3.602 0.949 RESID 25 (Q): 1.205 -0.189 -3.227 -2.108 -4.563 -0.163 RESID 26 (E): -5.149 0.044 -2.199 -2.405 -4.915 0.239 RESID 27 (L): -4.973 -0.051 -3.027 -3.353 -1.782 -1.725 RESID 28 (G): -8.327 ----- -0.913 -2.663 ----- -0.315 RESID 29 (D): 3.004 -0.061 -5.731 -4.709 -3.172 -0.771 RESID 30 (A): -3.574 0.005 ----- -0.902 -4.358 -0.117 RESID 31 (P): ----- -0.212 -2.359 -1.290 -2.978 ----- RESID 32 (F): 1.143 -0.385 -0.243 -2.315 -2.534 0.226 RESID 33 (L): 2.372 0.104 -1.779 -3.203 -3.535 0.641 RESID 34 (D): 1.916 0.087 -2.663 -3.289 -2.164 0.670 RESID 35 (R): -0.357 -0.118 -2.775 -1.830 -2.754 0.349 RESID 36 (L): 1.156 -0.154 -1.472 -2.022 -1.167 -0.196 RESID 37 (R): 2.816 0.229 -4.251 -2.791 -1.907 0.355 RESID 38 (R): 2.929 -0.083 -0.804 -2.026 -2.656 0.714 RESID 39 (D): 2.158 -0.146 -3.383 -2.780 -4.488 1.092 RESID 40 (Q): 1.658 -0.980 -3.249 -2.547 -3.764 -0.308 RESID 41 (K): -1.869 -0.166 -2.174 -2.635 -2.634 -0.518 RESID 42 (S): -0.546 -0.041 -1.171 -2.965 -3.148 0.188 RESID 43 (L): 0.754 0.048 -2.484 -2.534 -3.444 0.433 RESID 44 (R): 0.770 0.028 -1.579 -2.652 -3.416 0.036 RESID 45 (G): 1.126 ----- -1.888 -2.010 ----- -0.334 RESID 46 (R): 1.905 -0.344 -2.557 -2.007 -1.419 0.728 RESID 47 (G): 0.197 ----- -2.549 -1.297 ----- 0.969 RESID 48 (S): -1.517 0.055 -2.084 -2.991 -2.938 0.040 RESID 49 (T): 0.046 -0.096 -2.964 -1.639 -2.694 0.309 RESID 50 (L): -1.685 -0.255 -3.433 -2.243 -2.342 0.119 RESID 51 (G): 1.153 ----- -2.456 -2.022 ----- 0.026 RESID 52 (L): -0.851 0.076 -4.167 -3.782 -2.022 0.120 RESID 53 (D): -3.032 -0.014 -3.063 -4.795 -1.684 -0.434 RESID 54 (I): -1.552 0.082 -0.600 -2.273 -3.560 0.000 RESID 55 (E): 6.631 -0.036 -2.280 -1.888 -3.140 0.208 RESID 56 (T): 2.976 -0.304 -0.953 -1.760 -3.038 0.091 RESID 57 (A): 1.430 0.067 -2.693 -2.293 -0.928 0.125 RESID 58 (T): 5.226 -0.519 -3.310 -0.595 -2.604 -0.091 RESID 59 (R): -0.493 -0.351 -1.901 -2.142 -3.389 -0.061 RESID 60 (A): -0.297 0.075 -0.450 -2.853 -2.641 -0.776 RESID 61 (G): 2.923 ----- -3.887 -2.467 ----- 0.347 RESID 62 (K): 1.576 -0.572 -3.793 -2.403 -2.085 0.294 RESID 63 (Q): -1.838 -0.053 -2.227 -2.678 -3.204 -0.716 RESID 64 (I): -1.187 -0.028 -2.639 -2.935 -1.589 -0.123 RESID 65 (V): -0.491 -0.153 -3.515 -1.508 -2.343 0.225 RESID 66 (E): -0.093 -0.121 -3.008 -1.654 -2.912 1.187 RESID 67 (R): -0.227 -0.032 -3.242 -1.981 -3.420 -0.521 RESID 68 (I): 4.383 -0.347 -0.948 -2.226 -2.433 -0.895 RESID 69 (L): -1.600 -0.076 -1.478 -2.544 -4.264 0.784 RESID 70 (K): 1.263 -0.101 -2.196 -2.689 -3.142 -0.008 RESID 71 (E): -0.957 -0.081 -3.570 -4.145 -3.585 -0.422 RESID 72 (E): 2.762 -0.338 -3.581 -3.219 -6.537 -0.346 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 69 Average Difference: -0.544 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 76 Average Difference: 0.147 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.665 ppm Count: 70 Average Difference: 2.413 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 2.465 ppm Count: 71 Average Difference: 2.273 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 3.326 ppm Count: 66 Average Difference: 3.161 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 69 Average Difference: -0.110 +/- 0.498 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.937 -0.234 RESID 2 (D): C 173.678 173.678 174.943 -1.265 RESID 2 (D): CA 51.357 51.357 54.224 -2.867 RESID 2 (D): CB 39.114 39.114 42.848 -3.734 RESID 3 (S): N 118.993 118.993 118.589 0.404 RESID 3 (S): HA 4.237 4.237 4.477 -0.240 RESID 3 (S): C 173.240 173.240 175.307 -2.067 RESID 3 (S): CA 57.300 57.300 59.607 -2.307 RESID 3 (S): CB 60.653 60.653 64.674 -4.021 RESID 3 (S): H 8.745 8.745 8.861 -0.116 RESID 4 (N): N 122.369 122.369 120.158 2.211 RESID 4 (N): HA 4.576 4.576 4.762 -0.186 RESID 4 (N): C 176.101 176.101 176.482 -0.381 RESID 4 (N): CA 52.488 52.488 55.325 -2.837 RESID 4 (N): CB 33.507 33.507 38.937 -5.430 RESID 4 (N): H 8.865 8.865 8.767 0.098 RESID 5 (T): N 122.349 122.349 115.750 6.599 RESID 5 (T): HA 4.330 4.330 4.341 -0.011 RESID 5 (T): C 174.576 174.576 175.661 -1.085 RESID 5 (T): CA 63.330 63.330 64.748 -1.418 RESID 5 (T): CB 66.155 66.155 68.732 -2.577 RESID 5 (T): H 8.200 8.200 8.176 0.024 RESID 6 (V): N 124.255 124.255 120.316 3.939 RESID 6 (V): HA 3.480 3.480 4.134 -0.654 RESID 6 (V): C 174.988 174.988 177.049 -2.061 RESID 6 (V): CA 64.919 64.919 64.540 0.379 RESID 6 (V): CB 28.699 28.699 32.436 -3.737 RESID 6 (V): H 7.590 7.590 7.701 -0.111 RESID 7 (S): N 116.402 116.402 116.752 -0.350 RESID 7 (S): HA 4.459 4.459 4.259 0.200 RESID 7 (S): C 173.494 173.494 176.775 -3.281 RESID 7 (S): CA 59.174 59.174 62.529 -3.355 RESID 7 (S): CB 60.020 60.020 62.907 -2.886 RESID 7 (S): H 8.721 8.721 8.145 0.576 RESID 8 (S): N 116.463 116.463 116.655 -0.192 RESID 8 (S): HA 3.745 3.745 4.356 -0.611 RESID 8 (S): C 171.540 171.540 175.836 -4.296 RESID 8 (S): CA 60.322 60.322 61.290 -0.968 RESID 8 (S): CB 60.785 60.785 63.194 -2.409 RESID 8 (S): H 8.213 8.213 7.855 0.358 RESID 9 (F): N 121.530 121.530 123.207 -1.677 RESID 9 (F): HA 4.405 4.405 4.535 -0.130 RESID 9 (F): C 174.481 174.481 176.386 -1.905 RESID 9 (F): CA 58.488 58.488 60.252 -1.764 RESID 9 (F): CB 36.397 36.397 39.675 -3.278 RESID 9 (F): H 7.387 7.387 7.396 -0.009 RESID 10 (Q): N 119.460 119.460 118.888 0.572 RESID 10 (Q): HA 3.516 3.516 3.821 -0.305 RESID 10 (Q): C 176.083 176.083 178.751 -2.668 RESID 10 (Q): CA 56.595 56.595 59.085 -2.490 RESID 10 (Q): CB 23.672 23.672 28.802 -5.130 RESID 10 (Q): H 8.335 8.335 8.335 0.000 RESID 11 (V): N 119.513 119.513 119.720 -0.207 RESID 11 (V): HA 3.300 3.300 3.793 -0.493 RESID 11 (V): C 174.535 174.535 177.501 -2.966 RESID 11 (V): CA 65.180 65.180 66.540 -1.361 RESID 11 (V): CB 28.300 28.300 31.621 -3.321 RESID 11 (V): H 8.127 8.127 7.961 0.166 RESID 12 (D): N 120.959 120.959 121.182 -0.223 RESID 12 (D): HA 4.414 4.414 4.496 -0.082 RESID 12 (D): C 177.940 177.940 178.310 -0.370 RESID 12 (D): CA 55.349 55.349 57.975 -2.626 RESID 12 (D): CB 37.275 37.275 40.588 -3.313 RESID 12 (D): H 8.116 8.116 7.792 0.324 RESID 13 (C): N 119.479 119.479 118.859 0.620 RESID 13 (C): HA 4.015 4.015 4.093 -0.078 RESID 13 (C): C 175.349 175.349 176.446 -1.097 RESID 13 (C): CA 62.384 62.384 64.321 -1.937 RESID 13 (C): CB 23.610 23.610 27.478 -3.868 RESID 13 (C): H 8.448 8.448 7.762 0.686 RESID 14 (F): N 121.085 121.085 121.018 0.067 RESID 14 (F): HA 4.460 4.460 4.360 0.100 RESID 14 (F): C 174.143 174.143 177.012 -2.869 RESID 14 (F): CA 59.902 59.902 60.568 -0.666 RESID 14 (F): CB 35.907 35.907 39.114 -3.207 RESID 14 (F): H 8.244 8.244 7.676 0.568 RESID 15 (L): N 118.069 118.069 119.591 -1.522 RESID 15 (L): HA 3.735 3.735 3.728 0.007 RESID 15 (L): C 176.261 176.261 178.734 -2.473 RESID 15 (L): CA 55.494 55.494 57.872 -2.378 RESID 15 (L): CB 36.676 36.676 41.008 -4.332 RESID 15 (L): H 9.072 9.072 8.004 1.068 RESID 16 (W): N 120.587 120.587 120.109 0.478 RESID 16 (W): HA 3.660 3.660 4.208 -0.548 RESID 16 (W): C 173.925 173.925 178.000 -4.075 RESID 16 (W): CA 61.127 61.127 61.822 -0.695 RESID 16 (W): CB 26.247 26.247 29.494 -3.247 RESID 16 (W): H 8.142 8.142 8.628 -0.486 RESID 17 (H): N 117.927 117.927 117.984 -0.057 RESID 17 (H): HA 4.022 4.022 4.338 -0.316 RESID 17 (H): C 173.650 173.650 176.708 -3.058 RESID 17 (H): CA 57.350 57.350 59.355 -2.005 RESID 17 (H): CB 25.231 25.231 30.114 -4.883 RESID 17 (H): H 7.697 7.697 7.601 0.096 RESID 18 (V): N 118.787 118.787 119.621 -0.834 RESID 18 (V): HA 2.949 2.949 3.480 -0.531 RESID 18 (V): C 174.321 174.321 177.694 -3.373 RESID 18 (V): CA 64.400 64.400 66.148 -1.748 RESID 18 (V): CB 28.400 28.400 31.577 -3.177 RESID 18 (V): H 7.651 7.651 7.367 0.284 RESID 19 (R): N 118.108 118.108 118.642 -0.534 RESID 19 (R): HA 3.661 3.661 4.153 -0.492 RESID 19 (R): C 174.575 174.575 178.170 -3.595 RESID 19 (R): CA 57.558 57.558 59.270 -1.712 RESID 19 (R): CB 28.140 28.140 30.188 -2.048 RESID 19 (R): H 7.602 7.602 8.082 -0.480 RESID 20 (K): N 121.889 121.889 118.839 3.050 RESID 20 (K): HA 3.530 3.530 3.980 -0.450 RESID 20 (K): C 174.970 174.970 178.257 -3.287 RESID 20 (K): CA 55.292 55.292 58.131 -2.839 RESID 20 (K): CB 28.420 28.420 31.460 -3.040 RESID 20 (K): H 8.304 8.304 7.699 0.605 RESID 21 (R): N 118.825 118.825 119.004 -0.179 RESID 21 (R): HA 3.915 3.915 4.083 -0.168 RESID 21 (R): C 176.513 176.513 177.213 -0.700 RESID 21 (R): CA 55.003 55.003 58.019 -3.016 RESID 21 (R): CB 26.002 26.002 29.919 -3.917 RESID 21 (R): H 7.772 7.772 7.222 0.550 RESID 22 (F): N 120.501 120.501 119.065 1.436 RESID 22 (F): HA 3.899 3.899 4.335 -0.436 RESID 22 (F): C 173.880 173.880 176.019 -2.139 RESID 22 (F): CA 58.542 58.542 60.376 -1.834 RESID 22 (F): CB 35.961 35.961 39.597 -3.636 RESID 22 (F): H 7.799 7.799 7.573 0.226 RESID 23 (A): N 123.040 123.040 121.060 1.980 RESID 23 (A): HA 3.720 3.720 4.004 -0.284 RESID 23 (A): C 179.545 179.545 180.103 -0.558 RESID 23 (A): CA 51.750 51.750 55.222 -3.472 RESID 23 (A): CB 15.970 15.970 18.142 -2.172 RESID 23 (A): H 8.627 8.627 8.031 0.596 RESID 24 (D): N 121.514 121.514 117.586 3.928 RESID 24 (D): HA 4.323 4.323 4.495 -0.172 RESID 24 (D): C 175.020 175.020 177.175 -2.155 RESID 24 (D): CA 53.645 53.645 56.278 -2.633 RESID 24 (D): CB 37.158 37.158 40.769 -3.611 RESID 24 (D): H 8.846 8.846 7.860 0.986 RESID 25 (Q): N 118.127 118.127 117.371 0.756 RESID 25 (Q): HA 4.159 4.159 4.302 -0.143 RESID 25 (Q): C 171.680 171.680 174.825 -3.145 RESID 25 (Q): CA 53.101 53.101 55.574 -2.473 RESID 25 (Q): CB 25.351 25.351 29.868 -4.517 RESID 25 (Q): H 7.192 7.192 7.466 -0.275 RESID 26 (E): N 112.361 112.361 117.105 -4.744 RESID 26 (E): HA 3.906 3.906 3.828 0.078 RESID 26 (E): C 173.060 173.060 175.803 -2.743 RESID 26 (E): CA 54.352 54.352 57.440 -3.088 RESID 26 (E): CB 22.759 22.759 27.603 -4.844 RESID 26 (E): H 7.975 7.975 7.801 0.174 RESID 27 (L): N 115.873 115.873 117.518 -1.645 RESID 27 (L): HA 4.043 4.043 4.217 -0.174 RESID 27 (L): C 172.610 172.610 176.818 -4.208 RESID 27 (L): CA 50.921 50.921 54.637 -3.716 RESID 27 (L): CB 40.359 40.359 42.408 -2.049 RESID 27 (L): H 5.781 5.781 7.577 -1.796 RESID 28 (G): N 103.011 103.011 106.659 -3.648 RESID 28 (G): C 172.297 172.297 172.513 -0.216 RESID 28 (G): CA 41.348 41.348 44.381 -3.033 RESID 28 (G): H 7.785 7.785 7.471 0.314 RESID 29 (D): N 122.671 122.671 123.069 -0.398 RESID 29 (D): HA 4.720 4.720 4.856 -0.136 RESID 29 (D): C 172.137 172.137 177.544 -5.407 RESID 29 (D): CA 48.748 48.748 53.617 -4.869 RESID 29 (D): CB 38.519 38.519 43.967 -5.448 RESID 29 (D): H 7.515 7.515 8.352 -0.837 RESID 30 (A): N 119.757 119.757 123.139 -3.382 RESID 30 (A): HA 4.240 4.240 4.264 -0.024 RESID 30 (A): CA 54.400 54.400 56.846 -2.446 RESID 30 (A): CB 12.540 12.540 16.918 -4.378 RESID 30 (A): H 8.492 8.492 8.617 -0.125 RESID 31 (P): HA 4.361 4.361 4.324 0.037 RESID 31 (P): C 175.699 175.699 178.787 -3.088 RESID 31 (P): CA 63.220 63.220 65.384 -2.164 RESID 31 (P): CB 28.336 28.336 31.685 -3.349 RESID 32 (F): N 119.824 119.824 117.497 2.327 RESID 32 (F): HA 3.885 3.885 4.325 -0.440 RESID 32 (F): C 176.949 176.949 177.641 -0.692 RESID 32 (F): CA 59.685 59.685 61.597 -1.913 RESID 32 (F): CB 36.778 36.778 39.115 -2.337 RESID 32 (F): H 7.949 7.949 8.132 -0.183 RESID 33 (L): N 121.755 121.755 119.605 2.150 RESID 33 (L): HA 4.063 4.063 3.984 0.079 RESID 33 (L): C 176.490 176.490 178.460 -1.970 RESID 33 (L): CA 54.968 54.968 58.296 -3.328 RESID 33 (L): CB 38.335 38.335 41.858 -3.523 RESID 33 (L): H 8.386 8.386 7.875 0.511 RESID 34 (D): N 121.771 121.771 119.942 1.829 RESID 34 (D): HA 4.399 4.399 4.319 0.080 RESID 34 (D): C 176.196 176.196 178.676 -2.480 RESID 34 (D): CA 54.871 54.871 58.360 -3.489 RESID 34 (D): CB 38.471 38.471 40.772 -2.301 RESID 34 (D): H 8.252 8.252 7.936 0.316 RESID 35 (R): N 119.119 119.119 119.199 -0.080 RESID 35 (R): HA 3.818 3.818 4.000 -0.182 RESID 35 (R): C 175.752 175.752 178.773 -3.021 RESID 35 (R): CA 57.302 57.302 59.153 -1.851 RESID 35 (R): CB 27.486 27.486 30.324 -2.838 RESID 35 (R): H 8.197 8.197 7.417 0.780 RESID 36 (L): N 120.940 120.940 120.213 0.727 RESID 36 (L): HA 3.872 3.872 4.001 -0.129 RESID 36 (L): C 177.676 177.676 179.126 -1.450 RESID 36 (L): CA 55.818 55.818 57.888 -2.070 RESID 36 (L): CB 40.156 40.156 41.820 -1.664 RESID 36 (L): H 7.735 7.735 7.990 -0.255 RESID 37 (R): N 120.596 120.596 118.418 2.178 RESID 37 (R): HA 4.241 4.241 4.015 0.226 RESID 37 (R): C 174.571 174.571 178.897 -4.326 RESID 37 (R): CA 56.891 56.891 59.950 -3.059 RESID 37 (R): CB 27.936 27.936 30.098 -2.162 RESID 37 (R): H 8.006 8.006 7.832 0.174 RESID 38 (R): N 121.436 121.436 118.004 3.432 RESID 38 (R): HA 3.987 3.987 4.056 -0.069 RESID 38 (R): C 177.290 177.290 178.347 -1.057 RESID 38 (R): CA 57.131 57.131 59.109 -1.978 RESID 38 (R): CB 27.450 27.450 30.035 -2.585 RESID 38 (R): H 8.307 8.307 7.604 0.703 RESID 39 (D): N 120.034 120.034 117.952 2.082 RESID 39 (D): HA 4.529 4.529 4.636 -0.107 RESID 39 (D): C 174.864 174.864 177.888 -3.024 RESID 39 (D): CA 53.700 53.700 56.788 -3.088 RESID 39 (D): CB 37.158 37.158 41.610 -4.452 RESID 39 (D): H 8.737 8.737 7.669 1.068 RESID 40 (Q): N 121.853 121.853 120.821 1.032 RESID 40 (Q): HA 2.999 2.999 3.905 -0.906 RESID 40 (Q): C 175.010 175.010 177.769 -2.759 RESID 40 (Q): CA 56.747 56.747 59.309 -2.562 RESID 40 (Q): CB 25.196 25.196 28.733 -3.537 RESID 40 (Q): H 7.954 7.954 8.046 -0.092 RESID 41 (K): N 117.346 117.346 118.910 -1.564 RESID 41 (K): HA 3.914 3.914 4.054 -0.140 RESID 41 (K): C 177.117 177.117 179.378 -2.261 RESID 41 (K): CA 56.689 56.689 59.096 -2.406 RESID 41 (K): CB 29.446 29.446 31.939 -2.493 RESID 41 (K): H 7.014 7.014 7.632 -0.618 RESID 42 (S): N 115.844 115.844 116.049 -0.205 RESID 42 (S): HA 4.262 4.262 4.314 -0.052 RESID 42 (S): C 175.262 175.262 176.299 -1.037 RESID 42 (S): CA 58.256 58.256 60.781 -2.525 RESID 42 (S): CB 59.683 59.683 63.060 -3.377 RESID 42 (S): H 7.875 7.875 7.665 0.210 RESID 43 (L): N 123.254 123.254 122.695 0.559 RESID 43 (L): HA 4.082 4.082 4.216 -0.134 RESID 43 (L): C 176.505 176.505 179.083 -2.578 RESID 43 (L): CA 55.621 55.621 57.812 -2.191 RESID 43 (L): CB 38.460 38.460 41.414 -2.954 RESID 43 (L): H 8.736 8.736 8.301 0.435 RESID 44 (R): N 118.877 118.877 117.685 1.192 RESID 44 (R): HA 4.011 4.011 4.022 -0.011 RESID 44 (R): C 177.379 177.379 179.109 -1.730 RESID 44 (R): CA 56.911 56.911 59.535 -2.624 RESID 44 (R): CB 26.602 26.602 30.034 -3.432 RESID 44 (R): H 7.686 7.686 8.123 -0.437 RESID 45 (G): N 107.372 107.372 106.140 1.232 RESID 45 (G): C 173.935 173.935 175.767 -1.832 RESID 45 (G): CA 44.395 44.395 46.327 -1.932 RESID 45 (G): H 7.762 7.762 7.930 -0.168 RESID 46 (R): N 123.780 123.780 122.055 1.725 RESID 46 (R): HA 3.902 3.902 4.234 -0.332 RESID 46 (R): C 175.910 175.910 178.351 -2.441 RESID 46 (R): CA 56.375 56.375 58.318 -1.943 RESID 46 (R): CB 28.851 28.851 30.245 -1.394 RESID 46 (R): H 8.381 8.381 7.682 0.699 RESID 47 (G): N 107.330 107.330 106.951 0.379 RESID 47 (G): C 173.406 173.406 176.002 -2.596 RESID 47 (G): CA 45.429 45.429 46.774 -1.345 RESID 47 (G): H 8.782 8.782 7.836 0.946 RESID 48 (S): N 116.214 116.214 117.773 -1.559 RESID 48 (S): HA 4.200 4.200 4.145 0.055 RESID 48 (S): C 174.824 174.824 176.929 -2.105 RESID 48 (S): CA 58.531 58.531 61.630 -3.099 RESID 48 (S): CB 59.837 59.837 62.812 -2.975 RESID 48 (S): H 7.737 7.737 7.695 0.042 RESID 49 (T): N 118.158 118.158 118.179 -0.021 RESID 49 (T): HA 3.885 3.885 3.982 -0.097 RESID 49 (T): C 173.322 173.322 176.307 -2.985 RESID 49 (T): CA 63.385 63.385 65.028 -1.643 RESID 49 (T): CB 65.997 65.997 68.682 -2.685 RESID 49 (T): H 7.784 7.784 7.469 0.315 RESID 50 (L): N 118.727 118.727 120.440 -1.713 RESID 50 (L): HA 4.050 4.050 4.321 -0.271 RESID 50 (L): C 174.153 174.153 177.600 -3.447 RESID 50 (L): CA 52.580 52.580 54.866 -2.286 RESID 50 (L): CB 39.994 39.994 42.358 -2.364 RESID 50 (L): H 7.734 7.734 7.636 0.098 RESID 51 (G): N 108.894 108.894 107.948 0.946 RESID 51 (G): C 171.597 171.597 174.017 -2.420 RESID 51 (G): CA 43.400 43.400 45.228 -1.828 RESID 51 (G): H 7.698 7.698 7.766 -0.068 RESID 52 (L): N 119.252 119.252 120.703 -1.451 RESID 52 (L): HA 4.638 4.638 4.596 0.042 RESID 52 (L): C 172.244 172.244 176.235 -3.991 RESID 52 (L): CA 50.261 50.261 53.917 -3.656 RESID 52 (L): CB 42.411 42.411 44.137 -1.726 RESID 52 (L): H 7.661 7.661 7.667 -0.006 RESID 53 (D): N 121.433 121.433 125.268 -3.835 RESID 53 (D): HA 4.658 4.658 4.689 -0.031 RESID 53 (D): C 174.204 174.204 177.167 -2.963 RESID 53 (D): CA 50.435 50.435 55.049 -4.614 RESID 53 (D): CB 40.206 40.206 42.112 -1.906 RESID 53 (D): H 8.127 8.127 8.546 -0.419 RESID 54 (I): N 125.804 125.804 126.777 -0.973 RESID 54 (I): HA 3.797 3.797 3.712 0.085 RESID 54 (I): C 176.613 176.613 177.202 -0.589 RESID 54 (I): CA 62.133 62.133 64.395 -2.262 RESID 54 (I): CB 35.036 35.036 38.598 -3.562 RESID 54 (I): H 8.788 8.788 8.713 0.075 RESID 55 (E): N 125.797 125.797 117.757 8.040 RESID 55 (E): HA 4.009 4.009 3.970 0.039 RESID 55 (E): C 176.730 176.730 178.604 -1.874 RESID 55 (E): CA 57.998 57.998 59.891 -1.893 RESID 55 (E): CB 25.895 25.895 29.000 -3.105 RESID 55 (E): H 8.945 8.945 8.757 0.188 RESID 56 (T): N 117.286 117.286 113.253 4.033 RESID 56 (T): HA 3.817 3.817 4.135 -0.318 RESID 56 (T): C 174.617 174.617 175.948 -1.331 RESID 56 (T): CA 63.766 63.766 65.833 -2.067 RESID 56 (T): CB 65.452 65.452 68.407 -2.955 RESID 56 (T): H 8.240 8.240 7.775 0.465 RESID 57 (A): N 125.072 125.072 124.701 0.371 RESID 57 (A): HA 4.230 4.230 4.199 0.031 RESID 57 (A): C 176.346 176.346 179.409 -3.063 RESID 57 (A): CA 52.650 52.650 54.849 -2.199 RESID 57 (A): CB 17.400 17.400 18.495 -1.095 RESID 57 (A): H 8.121 8.121 7.907 0.214 RESID 58 (T): N 115.752 115.752 110.216 5.536 RESID 58 (T): HA 3.632 3.632 4.166 -0.534 RESID 58 (T): C 172.862 172.862 176.110 -3.248 RESID 58 (T): CA 65.100 65.100 65.705 -0.605 RESID 58 (T): CB 66.100 66.100 68.636 -2.536 RESID 58 (T): H 8.381 8.381 8.351 0.030 RESID 59 (R): N 120.537 120.537 121.316 -0.779 RESID 59 (R): HA 3.911 3.911 4.268 -0.357 RESID 59 (R): C 176.099 176.099 178.002 -1.903 RESID 59 (R): CA 56.616 56.616 58.708 -2.091 RESID 59 (R): CB 27.022 27.022 30.506 -3.484 RESID 59 (R): H 7.245 7.245 7.353 -0.108 RESID 60 (A): N 121.996 121.996 122.201 -0.205 RESID 60 (A): HA 4.120 4.120 4.154 -0.034 RESID 60 (A): C 178.745 178.745 179.676 -0.931 RESID 60 (A): CA 52.000 52.000 55.005 -3.005 RESID 60 (A): CB 15.824 15.824 18.403 -2.579 RESID 60 (A): H 7.489 7.489 8.289 -0.800 RESID 61 (G): N 108.024 108.024 104.896 3.128 RESID 61 (G): C 171.515 171.515 175.399 -3.884 RESID 61 (G): CA 43.797 43.797 46.174 -2.377 RESID 61 (G): H 8.721 8.721 8.252 0.469 RESID 62 (K): N 123.393 123.393 121.942 1.451 RESID 62 (K): HA 1.780 1.780 2.529 -0.749 RESID 62 (K): C 174.612 174.612 178.323 -3.711 RESID 62 (K): CA 56.683 56.683 59.201 -2.518 RESID 62 (K): CB 29.920 29.920 32.011 -2.091 RESID 62 (K): H 7.683 7.683 7.443 0.240 RESID 63 (Q): N 114.582 114.582 116.285 -1.703 RESID 63 (Q): HA 3.920 3.920 3.980 -0.060 RESID 63 (Q): C 176.294 176.294 178.377 -2.083 RESID 63 (Q): CA 55.604 55.604 58.295 -2.691 RESID 63 (Q): CB 25.557 25.557 28.748 -3.191 RESID 63 (Q): H 6.637 6.637 7.368 -0.731 RESID 64 (I): N 119.051 119.051 119.544 -0.493 RESID 64 (I): HA 3.571 3.571 3.639 -0.068 RESID 64 (I): C 175.402 175.402 178.141 -2.739 RESID 64 (I): CA 62.529 62.529 65.177 -2.648 RESID 64 (I): CB 36.198 36.198 37.875 -1.677 RESID 64 (I): H 7.092 7.092 7.113 -0.021 RESID 65 (V): N 118.800 118.800 119.811 -1.011 RESID 65 (V): HA 3.386 3.386 3.486 -0.100 RESID 65 (V): C 174.546 174.546 177.586 -3.040 RESID 65 (V): CA 64.500 64.500 67.249 -2.749 RESID 65 (V): CB 28.300 28.300 31.367 -3.067 RESID 65 (V): H 8.103 8.103 7.874 0.229 RESID 66 (E): N 118.966 118.966 118.837 0.129 RESID 66 (E): HA 3.810 3.810 3.909 -0.099 RESID 66 (E): C 176.292 176.292 179.276 -2.984 RESID 66 (E): CA 57.618 57.618 59.426 -1.808 RESID 66 (E): CB 26.391 26.391 29.312 -2.921 RESID 66 (E): H 8.654 8.654 7.478 1.176 RESID 67 (R): N 118.499 118.499 118.232 0.267 RESID 67 (R): HA 3.990 3.990 4.029 -0.039 RESID 67 (R): C 176.039 176.039 179.208 -3.169 RESID 67 (R): CA 56.996 56.996 58.824 -1.828 RESID 67 (R): CB 26.783 26.783 30.135 -3.352 RESID 67 (R): H 7.270 7.270 7.868 -0.598 RESID 68 (I): N 120.031 120.031 113.873 6.158 RESID 68 (I): HA 3.721 3.721 4.094 -0.373 RESID 68 (I): C 176.061 176.061 176.387 -0.326 RESID 68 (I): CA 61.970 61.970 63.491 -1.521 RESID 68 (I): CB 35.254 35.254 37.681 -2.427 RESID 68 (I): H 7.569 7.569 7.929 -0.360 RESID 69 (L): N 118.859 118.859 118.160 0.699 RESID 69 (L): HA 4.127 4.127 4.435 -0.308 RESID 69 (L): C 176.859 176.859 178.711 -1.852 RESID 69 (L): CA 54.525 54.525 56.530 -2.005 RESID 69 (L): CB 38.150 38.150 42.819 -4.669 RESID 69 (L): H 8.305 8.305 7.325 0.980 RESID 70 (K): N 119.685 119.685 119.028 0.657 RESID 70 (K): HA 4.098 4.098 4.138 -0.040 RESID 70 (K): C 175.484 175.484 178.102 -2.618 RESID 70 (K): CA 55.580 55.580 58.462 -2.882 RESID 70 (K): CB 29.700 29.700 32.115 -2.415 RESID 70 (K): H 7.748 7.748 7.361 0.387 RESID 71 (E): N 118.055 118.055 117.994 0.061 RESID 71 (E): HA 4.175 4.175 4.344 -0.169 RESID 71 (E): C 174.094 174.094 176.751 -2.657 RESID 71 (E): CA 54.411 54.411 57.404 -2.993 RESID 71 (E): CB 27.038 27.038 29.327 -2.289 RESID 71 (E): H 7.644 7.644 8.232 -0.588 RESID 72 (E): N 118.922 118.922 118.176 0.746 RESID 72 (E): HA 4.164 4.164 4.364 -0.200 RESID 72 (E): C 172.677 172.677 176.728 -4.051 RESID 72 (E): CA 53.047 53.047 57.272 -4.225 RESID 72 (E): CB 25.297 25.297 30.563 -5.266 RESID 72 (E): H 7.603 7.603 8.357 -0.754 N HA C CA CB H RESID 3 (S): 0.404 -0.240 -2.067 -2.307 -4.021 -0.116 RESID 4 (N): 2.211 -0.186 -0.381 -2.837 -5.430 0.098 RESID 5 (T): 6.599 -0.011 -1.085 -1.418 -2.577 0.024 RESID 6 (V): 3.939 -0.654 -2.061 0.379 -3.737 -0.111 RESID 7 (S): -0.350 0.200 -3.281 -3.355 -2.886 0.576 RESID 8 (S): -0.192 -0.611 -4.296 -0.968 -2.409 0.358 RESID 9 (F): -1.677 -0.130 -1.905 -1.764 -3.278 -0.009 RESID 10 (Q): 0.572 -0.305 -2.668 -2.490 -5.130 0.000 RESID 11 (V): -0.207 -0.493 -2.966 -1.361 -3.321 0.166 RESID 12 (D): -0.223 -0.082 -0.370 -2.626 -3.313 0.324 RESID 13 (C): 0.620 -0.078 -1.097 -1.937 -3.868 0.686 RESID 14 (F): 0.067 0.100 -2.869 -0.666 -3.207 0.568 RESID 15 (L): -1.522 0.007 -2.473 -2.378 -4.332 1.068 RESID 16 (W): 0.478 -0.548 -4.075 -0.695 -3.247 -0.486 RESID 17 (H): -0.057 -0.316 -3.058 -2.005 -4.883 0.096 RESID 18 (V): -0.834 -0.531 -3.373 -1.748 -3.177 0.284 RESID 19 (R): -0.534 -0.492 -3.595 -1.712 -2.048 -0.480 RESID 20 (K): 3.050 -0.450 -3.287 -2.839 -3.040 0.605 RESID 21 (R): -0.179 -0.168 -0.700 -3.016 -3.917 0.550 RESID 22 (F): 1.436 -0.436 -2.139 -1.834 -3.636 0.226 RESID 23 (A): 1.980 -0.284 -0.558 -3.472 -2.172 0.596 RESID 24 (D): 3.928 -0.172 -2.155 -2.633 -3.611 0.986 RESID 25 (Q): 0.756 -0.143 -3.145 -2.473 -4.517 -0.275 RESID 26 (E): -4.744 0.078 -2.743 -3.088 -4.844 0.174 RESID 27 (L): -1.645 -0.174 -4.208 -3.716 -2.049 -1.796 RESID 28 (G): -3.648 ----- -0.216 -3.033 ----- 0.314 RESID 29 (D): -0.398 -0.136 -5.407 -4.869 -5.448 -0.837 RESID 30 (A): -3.382 -0.024 ----- -2.446 -4.378 -0.125 RESID 31 (P): ----- 0.037 -3.088 -2.164 -3.349 ----- RESID 32 (F): 2.327 -0.440 -0.692 -1.913 -2.337 -0.183 RESID 33 (L): 2.150 0.079 -1.970 -3.328 -3.523 0.511 RESID 34 (D): 1.829 0.080 -2.480 -3.489 -2.301 0.316 RESID 35 (R): -0.080 -0.182 -3.021 -1.851 -2.838 0.780 RESID 36 (L): 0.727 -0.129 -1.450 -2.070 -1.664 -0.255 RESID 37 (R): 2.178 0.226 -4.326 -3.059 -2.162 0.174 RESID 38 (R): 3.432 -0.069 -1.057 -1.978 -2.585 0.703 RESID 39 (D): 2.082 -0.107 -3.024 -3.088 -4.452 1.068 RESID 40 (Q): 1.032 -0.906 -2.759 -2.562 -3.537 -0.092 RESID 41 (K): -1.564 -0.140 -2.261 -2.406 -2.493 -0.618 RESID 42 (S): -0.205 -0.052 -1.037 -2.525 -3.377 0.210 RESID 43 (L): 0.559 -0.134 -2.578 -2.191 -2.954 0.435 RESID 44 (R): 1.192 -0.011 -1.730 -2.624 -3.432 -0.437 RESID 45 (G): 1.232 ----- -1.832 -1.932 ----- -0.168 RESID 46 (R): 1.725 -0.332 -2.441 -1.943 -1.394 0.699 RESID 47 (G): 0.379 ----- -2.596 -1.345 ----- 0.946 RESID 48 (S): -1.559 0.055 -2.105 -3.099 -2.975 0.042 RESID 49 (T): -0.021 -0.097 -2.985 -1.643 -2.685 0.315 RESID 50 (L): -1.713 -0.271 -3.447 -2.286 -2.364 0.098 RESID 51 (G): 0.946 ----- -2.420 -1.828 ----- -0.068 RESID 52 (L): -1.451 0.042 -3.991 -3.656 -1.726 -0.006 RESID 53 (D): -3.835 -0.031 -2.963 -4.614 -1.906 -0.419 RESID 54 (I): -0.973 0.085 -0.589 -2.262 -3.562 0.075 RESID 55 (E): 8.040 0.039 -1.874 -1.893 -3.105 0.188 RESID 56 (T): 4.033 -0.318 -1.331 -2.067 -2.955 0.465 RESID 57 (A): 0.371 0.031 -3.063 -2.199 -1.095 0.214 RESID 58 (T): 5.536 -0.534 -3.248 -0.605 -2.536 0.030 RESID 59 (R): -0.779 -0.357 -1.903 -2.091 -3.484 -0.108 RESID 60 (A): -0.205 -0.034 -0.931 -3.005 -2.579 -0.800 RESID 61 (G): 3.128 ----- -3.884 -2.377 ----- 0.469 RESID 62 (K): 1.451 -0.749 -3.711 -2.518 -2.091 0.240 RESID 63 (Q): -1.703 -0.060 -2.083 -2.691 -3.191 -0.731 RESID 64 (I): -0.493 -0.068 -2.739 -2.648 -1.677 -0.021 RESID 65 (V): -1.011 -0.100 -3.040 -2.749 -3.067 0.229 RESID 66 (E): 0.129 -0.099 -2.984 -1.808 -2.921 1.176 RESID 67 (R): 0.267 -0.039 -3.169 -1.828 -3.352 -0.598 RESID 68 (I): 6.158 -0.373 -0.326 -1.521 -2.427 -0.360 RESID 69 (L): 0.699 -0.308 -1.852 -2.005 -4.669 0.980 RESID 70 (K): 0.657 -0.040 -2.618 -2.882 -2.415 0.387 RESID 71 (E): 0.061 -0.169 -2.657 -2.993 -2.289 -0.588 RESID 72 (E): 0.746 -0.200 -4.051 -4.225 -5.266 -0.754 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 69 Average Difference: -0.637 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 76 Average Difference: 0.172 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 2.672 ppm Count: 70 Average Difference: 2.425 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 2.526 ppm Count: 71 Average Difference: 2.368 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 3.317 ppm Count: 66 Average Difference: 3.166 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 69 Average Difference: -0.116 +/- 0.533 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.877 -0.174 RESID 2 (D): C 173.678 173.678 175.673 -1.995 RESID 2 (D): CA 51.357 51.357 54.113 -2.756 RESID 2 (D): CB 39.114 39.114 41.831 -2.717 RESID 3 (S): N 118.993 118.993 118.470 0.523 RESID 3 (S): HA 4.237 4.237 4.532 -0.295 RESID 3 (S): C 173.240 173.240 175.119 -1.879 RESID 3 (S): CA 57.300 57.300 59.537 -2.237 RESID 3 (S): CB 60.653 60.653 64.702 -4.049 RESID 3 (S): H 8.745 8.745 8.728 0.017 RESID 4 (N): N 122.369 122.369 119.958 2.411 RESID 4 (N): HA 4.576 4.576 4.834 -0.258 RESID 4 (N): C 176.101 176.101 176.478 -0.377 RESID 4 (N): CA 52.488 52.488 55.256 -2.768 RESID 4 (N): CB 33.507 33.507 38.943 -5.436 RESID 4 (N): H 8.865 8.865 8.780 0.085 RESID 5 (T): N 122.349 122.349 114.732 7.617 RESID 5 (T): HA 4.330 4.330 4.317 0.013 RESID 5 (T): C 174.576 174.576 175.439 -0.863 RESID 5 (T): CA 63.330 63.330 63.800 -0.470 RESID 5 (T): CB 66.155 66.155 69.103 -2.948 RESID 5 (T): H 8.200 8.200 7.991 0.209 RESID 6 (V): N 124.255 124.255 120.684 3.571 RESID 6 (V): HA 3.480 3.480 4.075 -0.595 RESID 6 (V): C 174.988 174.988 177.591 -2.603 RESID 6 (V): CA 64.919 64.919 64.677 0.242 RESID 6 (V): CB 28.699 28.699 31.896 -3.197 RESID 6 (V): H 7.590 7.590 7.726 -0.136 RESID 7 (S): N 116.402 116.402 116.478 -0.076 RESID 7 (S): HA 4.459 4.459 4.313 0.146 RESID 7 (S): C 173.494 173.494 176.715 -3.221 RESID 7 (S): CA 59.174 59.174 61.810 -2.636 RESID 7 (S): CB 60.020 60.020 62.564 -2.544 RESID 7 (S): H 8.721 8.721 7.869 0.852 RESID 8 (S): N 116.463 116.463 117.090 -0.627 RESID 8 (S): HA 3.745 3.745 4.331 -0.586 RESID 8 (S): C 171.540 171.540 175.937 -4.397 RESID 8 (S): CA 60.322 60.322 61.479 -1.157 RESID 8 (S): CB 60.785 60.785 63.283 -2.498 RESID 8 (S): H 8.213 8.213 7.761 0.452 RESID 9 (F): N 121.530 121.530 123.506 -1.976 RESID 9 (F): HA 4.405 4.405 4.499 -0.094 RESID 9 (F): C 174.481 174.481 176.609 -2.128 RESID 9 (F): CA 58.488 58.488 60.404 -1.916 RESID 9 (F): CB 36.397 36.397 39.656 -3.259 RESID 9 (F): H 7.387 7.387 7.381 0.006 RESID 10 (Q): N 119.460 119.460 118.914 0.546 RESID 10 (Q): HA 3.516 3.516 3.855 -0.339 RESID 10 (Q): C 176.083 176.083 178.699 -2.616 RESID 10 (Q): CA 56.595 56.595 59.256 -2.661 RESID 10 (Q): CB 23.672 23.672 28.849 -5.177 RESID 10 (Q): H 8.335 8.335 8.419 -0.084 RESID 11 (V): N 119.513 119.513 119.519 -0.006 RESID 11 (V): HA 3.300 3.300 3.804 -0.503 RESID 11 (V): C 174.535 174.535 177.407 -2.872 RESID 11 (V): CA 65.180 65.180 65.370 -0.190 RESID 11 (V): CB 28.300 28.300 31.207 -2.907 RESID 11 (V): H 8.127 8.127 8.013 0.114 RESID 12 (D): N 120.959 120.959 120.760 0.199 RESID 12 (D): HA 4.414 4.414 4.443 -0.029 RESID 12 (D): C 177.940 177.940 178.626 -0.686 RESID 12 (D): CA 55.349 55.349 57.759 -2.410 RESID 12 (D): CB 37.275 37.275 40.627 -3.352 RESID 12 (D): H 8.116 8.116 7.688 0.428 RESID 13 (C): N 119.479 119.479 118.177 1.302 RESID 13 (C): HA 4.015 4.015 4.167 -0.152 RESID 13 (C): C 175.349 175.349 176.853 -1.504 RESID 13 (C): CA 62.384 62.384 63.121 -0.737 RESID 13 (C): CB 23.610 23.610 26.572 -2.962 RESID 13 (C): H 8.448 8.448 7.898 0.550 RESID 14 (F): N 121.085 121.085 121.975 -0.890 RESID 14 (F): HA 4.460 4.460 4.289 0.171 RESID 14 (F): C 174.143 174.143 177.290 -3.147 RESID 14 (F): CA 59.902 59.902 61.250 -1.348 RESID 14 (F): CB 35.907 35.907 38.817 -2.910 RESID 14 (F): H 8.244 8.244 7.498 0.746 RESID 15 (L): N 118.069 118.069 119.326 -1.257 RESID 15 (L): HA 3.735 3.735 3.724 0.011 RESID 15 (L): C 176.261 176.261 178.748 -2.487 RESID 15 (L): CA 55.494 55.494 58.837 -3.343 RESID 15 (L): CB 36.676 36.676 41.623 -4.947 RESID 15 (L): H 9.072 9.072 8.152 0.920 RESID 16 (W): N 120.587 120.587 120.536 0.051 RESID 16 (W): HA 3.660 3.660 4.223 -0.563 RESID 16 (W): C 173.925 173.925 177.825 -3.900 RESID 16 (W): CA 61.127 61.127 61.714 -0.587 RESID 16 (W): CB 26.247 26.247 29.419 -3.172 RESID 16 (W): H 8.142 8.142 8.579 -0.437 RESID 17 (H): N 117.927 117.927 118.193 -0.266 RESID 17 (H): HA 4.022 4.022 3.988 0.034 RESID 17 (H): C 173.650 173.650 176.749 -3.099 RESID 17 (H): CA 57.350 57.350 59.298 -1.948 RESID 17 (H): CB 25.231 25.231 29.803 -4.572 RESID 17 (H): H 7.697 7.697 7.667 0.030 RESID 18 (V): N 118.787 118.787 118.539 0.248 RESID 18 (V): HA 2.949 2.949 3.530 -0.581 RESID 18 (V): C 174.321 174.321 177.492 -3.171 RESID 18 (V): CA 64.400 64.400 65.353 -0.953 RESID 18 (V): CB 28.400 28.400 31.428 -3.028 RESID 18 (V): H 7.651 7.651 7.441 0.210 RESID 19 (R): N 118.108 118.108 118.584 -0.476 RESID 19 (R): HA 3.661 3.661 4.209 -0.548 RESID 19 (R): C 174.575 174.575 178.227 -3.652 RESID 19 (R): CA 57.558 57.558 58.984 -1.427 RESID 19 (R): CB 28.140 28.140 30.322 -2.182 RESID 19 (R): H 7.602 7.602 7.470 0.132 RESID 20 (K): N 121.889 121.889 119.299 2.590 RESID 20 (K): HA 3.530 3.530 4.006 -0.476 RESID 20 (K): C 174.970 174.970 178.624 -3.654 RESID 20 (K): CA 55.292 55.292 57.729 -2.437 RESID 20 (K): CB 28.420 28.420 31.765 -3.345 RESID 20 (K): H 8.304 8.304 7.912 0.392 RESID 21 (R): N 118.825 118.825 118.447 0.378 RESID 21 (R): HA 3.915 3.915 4.053 -0.138 RESID 21 (R): C 176.513 176.513 177.181 -0.668 RESID 21 (R): CA 55.003 55.003 57.825 -2.822 RESID 21 (R): CB 26.002 26.002 29.670 -3.668 RESID 21 (R): H 7.772 7.772 7.359 0.413 RESID 22 (F): N 120.501 120.501 119.379 1.122 RESID 22 (F): HA 3.899 3.899 4.327 -0.428 RESID 22 (F): C 173.880 173.880 176.006 -2.126 RESID 22 (F): CA 58.542 58.542 60.468 -1.926 RESID 22 (F): CB 35.961 35.961 39.313 -3.352 RESID 22 (F): H 7.799 7.799 7.393 0.406 RESID 23 (A): N 123.040 123.040 121.716 1.324 RESID 23 (A): HA 3.720 3.720 4.094 -0.374 RESID 23 (A): C 179.545 179.545 179.757 -0.212 RESID 23 (A): CA 51.750 51.750 54.939 -3.189 RESID 23 (A): CB 15.970 15.970 18.364 -2.394 RESID 23 (A): H 8.627 8.627 8.195 0.432 RESID 24 (D): N 121.514 121.514 116.757 4.757 RESID 24 (D): HA 4.323 4.323 4.538 -0.215 RESID 24 (D): C 175.020 175.020 177.332 -2.312 RESID 24 (D): CA 53.645 53.645 56.299 -2.654 RESID 24 (D): CB 37.158 37.158 40.795 -3.637 RESID 24 (D): H 8.846 8.846 7.877 0.969 RESID 25 (Q): N 118.127 118.127 117.027 1.100 RESID 25 (Q): HA 4.159 4.159 4.330 -0.171 RESID 25 (Q): C 171.680 171.680 175.712 -4.032 RESID 25 (Q): CA 53.101 53.101 55.215 -2.114 RESID 25 (Q): CB 25.351 25.351 29.652 -4.301 RESID 25 (Q): H 7.192 7.192 7.376 -0.184 RESID 26 (E): N 112.361 112.361 117.597 -5.236 RESID 26 (E): HA 3.906 3.906 3.947 -0.041 RESID 26 (E): C 173.060 173.060 175.130 -2.070 RESID 26 (E): CA 54.352 54.352 56.630 -2.278 RESID 26 (E): CB 22.759 22.759 28.009 -5.250 RESID 26 (E): H 7.975 7.975 7.769 0.206 RESID 27 (L): N 115.873 115.873 121.219 -5.346 RESID 27 (L): HA 4.043 4.043 4.121 -0.078 RESID 27 (L): C 172.610 172.610 176.312 -3.702 RESID 27 (L): CA 50.921 50.921 54.420 -3.499 RESID 27 (L): CB 40.359 40.359 40.974 -0.615 RESID 27 (L): H 5.781 5.781 7.423 -1.642 RESID 28 (G): N 103.011 103.011 112.734 -9.723 RESID 28 (G): C 172.297 172.297 173.192 -0.895 RESID 28 (G): CA 41.348 41.348 44.108 -2.760 RESID 28 (G): H 7.785 7.785 8.142 -0.357 RESID 29 (D): N 122.671 122.671 119.494 3.177 RESID 29 (D): HA 4.720 4.720 4.796 -0.076 RESID 29 (D): C 172.137 172.137 177.908 -5.771 RESID 29 (D): CA 48.748 48.748 53.397 -4.649 RESID 29 (D): CB 38.519 38.519 41.776 -3.257 RESID 29 (D): H 7.515 7.515 8.330 -0.815 RESID 30 (A): N 119.757 119.757 123.179 -3.422 RESID 30 (A): HA 4.240 4.240 4.255 -0.015 RESID 30 (A): CA 54.400 54.400 55.127 -0.727 RESID 30 (A): CB 12.540 12.540 16.889 -4.349 RESID 30 (A): H 8.492 8.492 8.564 -0.072 RESID 31 (P): HA 4.361 4.361 4.528 -0.167 RESID 31 (P): C 175.699 175.699 177.953 -2.254 RESID 31 (P): CA 63.220 63.220 64.480 -1.260 RESID 31 (P): CB 28.336 28.336 31.364 -3.029 RESID 32 (F): N 119.824 119.824 118.379 1.445 RESID 32 (F): HA 3.885 3.885 4.309 -0.424 RESID 32 (F): C 176.949 176.949 177.151 -0.202 RESID 32 (F): CA 59.685 59.685 61.724 -2.039 RESID 32 (F): CB 36.778 36.778 39.406 -2.628 RESID 32 (F): H 7.949 7.949 7.691 0.258 RESID 33 (L): N 121.755 121.755 119.561 2.194 RESID 33 (L): HA 4.063 4.063 4.003 0.060 RESID 33 (L): C 176.490 176.490 178.279 -1.789 RESID 33 (L): CA 54.968 54.968 57.915 -2.947 RESID 33 (L): CB 38.335 38.335 41.876 -3.541 RESID 33 (L): H 8.386 8.386 7.706 0.680 RESID 34 (D): N 121.771 121.771 120.058 1.713 RESID 34 (D): HA 4.399 4.399 4.338 0.061 RESID 34 (D): C 176.196 176.196 178.824 -2.628 RESID 34 (D): CA 54.871 54.871 58.218 -3.347 RESID 34 (D): CB 38.471 38.471 40.688 -2.217 RESID 34 (D): H 8.252 8.252 7.587 0.665 RESID 35 (R): N 119.119 119.119 119.433 -0.314 RESID 35 (R): HA 3.818 3.818 3.936 -0.118 RESID 35 (R): C 175.752 175.752 178.541 -2.789 RESID 35 (R): CA 57.302 57.302 59.110 -1.808 RESID 35 (R): CB 27.486 27.486 30.230 -2.744 RESID 35 (R): H 8.197 8.197 7.755 0.442 RESID 36 (L): N 120.940 120.940 119.849 1.091 RESID 36 (L): HA 3.872 3.872 4.040 -0.168 RESID 36 (L): C 177.676 177.676 179.060 -1.384 RESID 36 (L): CA 55.818 55.818 57.993 -2.175 RESID 36 (L): CB 40.156 40.156 41.458 -1.302 RESID 36 (L): H 7.735 7.735 7.912 -0.177 RESID 37 (R): N 120.596 120.596 117.827 2.769 RESID 37 (R): HA 4.241 4.241 4.016 0.225 RESID 37 (R): C 174.571 174.571 178.853 -4.282 RESID 37 (R): CA 56.891 56.891 59.636 -2.745 RESID 37 (R): CB 27.936 27.936 29.848 -1.912 RESID 37 (R): H 8.006 8.006 7.661 0.345 RESID 38 (R): N 121.436 121.436 118.453 2.983 RESID 38 (R): HA 3.987 3.987 4.079 -0.092 RESID 38 (R): C 177.290 177.290 178.000 -0.710 RESID 38 (R): CA 57.131 57.131 59.114 -1.983 RESID 38 (R): CB 27.450 27.450 30.134 -2.684 RESID 38 (R): H 8.307 8.307 7.554 0.753 RESID 39 (D): N 120.034 120.034 117.887 2.147 RESID 39 (D): HA 4.529 4.529 4.681 -0.152 RESID 39 (D): C 174.864 174.864 178.232 -3.368 RESID 39 (D): CA 53.700 53.700 56.503 -2.803 RESID 39 (D): CB 37.158 37.158 41.728 -4.570 RESID 39 (D): H 8.737 8.737 7.636 1.101 RESID 40 (Q): N 121.853 121.853 120.148 1.705 RESID 40 (Q): HA 2.999 2.999 3.974 -0.975 RESID 40 (Q): C 175.010 175.010 178.252 -3.242 RESID 40 (Q): CA 56.747 56.747 59.304 -2.557 RESID 40 (Q): CB 25.196 25.196 28.968 -3.772 RESID 40 (Q): H 7.954 7.954 8.332 -0.378 RESID 41 (K): N 117.346 117.346 119.332 -1.986 RESID 41 (K): HA 3.914 3.914 4.077 -0.163 RESID 41 (K): C 177.117 177.117 179.227 -2.110 RESID 41 (K): CA 56.689 56.689 59.225 -2.536 RESID 41 (K): CB 29.446 29.446 32.104 -2.658 RESID 41 (K): H 7.014 7.014 7.573 -0.559 RESID 42 (S): N 115.844 115.844 116.147 -0.303 RESID 42 (S): HA 4.262 4.262 4.326 -0.064 RESID 42 (S): C 175.262 175.262 176.333 -1.071 RESID 42 (S): CA 58.256 58.256 61.119 -2.863 RESID 42 (S): CB 59.683 59.683 62.874 -3.191 RESID 42 (S): H 7.875 7.875 7.679 0.196 RESID 43 (L): N 123.254 123.254 122.592 0.662 RESID 43 (L): HA 4.082 4.082 4.011 0.071 RESID 43 (L): C 176.505 176.505 178.794 -2.289 RESID 43 (L): CA 55.621 55.621 58.463 -2.842 RESID 43 (L): CB 38.460 38.460 41.906 -3.446 RESID 43 (L): H 8.736 8.736 8.282 0.454 RESID 44 (R): N 118.877 118.877 117.998 0.879 RESID 44 (R): HA 4.011 4.011 3.967 0.044 RESID 44 (R): C 177.379 177.379 178.969 -1.590 RESID 44 (R): CA 56.911 56.911 59.514 -2.603 RESID 44 (R): CB 26.602 26.602 30.034 -3.432 RESID 44 (R): H 7.686 7.686 7.671 0.015 RESID 45 (G): N 107.372 107.372 106.058 1.314 RESID 45 (G): C 173.935 173.935 175.749 -1.814 RESID 45 (G): CA 44.395 44.395 46.314 -1.919 RESID 45 (G): H 7.762 7.762 8.112 -0.350 RESID 46 (R): N 123.780 123.780 121.587 2.193 RESID 46 (R): HA 3.902 3.902 4.037 -0.135 RESID 46 (R): C 175.910 175.910 177.995 -2.085 RESID 46 (R): CA 56.375 56.375 58.360 -1.985 RESID 46 (R): CB 28.851 28.851 30.171 -1.320 RESID 46 (R): H 8.381 8.381 7.603 0.778 RESID 47 (G): N 107.330 107.330 107.075 0.255 RESID 47 (G): C 173.406 173.406 175.853 -2.447 RESID 47 (G): CA 45.429 45.429 46.689 -1.260 RESID 47 (G): H 8.782 8.782 7.763 1.019 RESID 48 (S): N 116.214 116.214 117.137 -0.923 RESID 48 (S): HA 4.200 4.200 4.147 0.053 RESID 48 (S): C 174.824 174.824 176.943 -2.119 RESID 48 (S): CA 58.531 58.531 61.788 -3.257 RESID 48 (S): CB 59.837 59.837 62.816 -2.979 RESID 48 (S): H 7.737 7.737 7.611 0.126 RESID 49 (T): N 118.158 118.158 117.482 0.676 RESID 49 (T): HA 3.885 3.885 3.996 -0.111 RESID 49 (T): C 173.322 173.322 176.134 -2.812 RESID 49 (T): CA 63.385 63.385 64.940 -1.555 RESID 49 (T): CB 65.997 65.997 68.779 -2.782 RESID 49 (T): H 7.784 7.784 7.397 0.387 RESID 50 (L): N 118.727 118.727 119.584 -0.857 RESID 50 (L): HA 4.050 4.050 4.340 -0.290 RESID 50 (L): C 174.153 174.153 177.550 -3.397 RESID 50 (L): CA 52.580 52.580 54.824 -2.244 RESID 50 (L): CB 39.994 39.994 42.047 -2.053 RESID 50 (L): H 7.734 7.734 7.621 0.113 RESID 51 (G): N 108.894 108.894 108.334 0.560 RESID 51 (G): C 171.597 171.597 173.934 -2.337 RESID 51 (G): CA 43.400 43.400 45.431 -2.031 RESID 51 (G): H 7.698 7.698 7.814 -0.116 RESID 52 (L): N 119.252 119.252 120.553 -1.301 RESID 52 (L): HA 4.638 4.638 4.570 0.068 RESID 52 (L): C 172.244 172.244 176.342 -4.098 RESID 52 (L): CA 50.261 50.261 53.851 -3.590 RESID 52 (L): CB 42.411 42.411 44.071 -1.660 RESID 52 (L): H 7.661 7.661 7.556 0.105 RESID 53 (D): N 121.433 121.433 125.298 -3.865 RESID 53 (D): HA 4.658 4.658 4.653 0.005 RESID 53 (D): C 174.204 174.204 177.263 -3.059 RESID 53 (D): CA 50.435 50.435 55.102 -4.667 RESID 53 (D): CB 40.206 40.206 41.850 -1.644 RESID 53 (D): H 8.127 8.127 8.546 -0.419 RESID 54 (I): N 125.804 125.804 127.326 -1.522 RESID 54 (I): HA 3.797 3.797 3.710 0.087 RESID 54 (I): C 176.613 176.613 177.102 -0.489 RESID 54 (I): CA 62.133 62.133 64.612 -2.479 RESID 54 (I): CB 35.036 35.036 38.498 -3.462 RESID 54 (I): H 8.788 8.788 8.743 0.045 RESID 55 (E): N 125.797 125.797 119.057 6.740 RESID 55 (E): HA 4.009 4.009 4.039 -0.030 RESID 55 (E): C 176.730 176.730 179.114 -2.384 RESID 55 (E): CA 57.998 57.998 59.932 -1.934 RESID 55 (E): CB 25.895 25.895 29.001 -3.106 RESID 55 (E): H 8.945 8.945 8.722 0.223 RESID 56 (T): N 117.286 117.286 114.756 2.530 RESID 56 (T): HA 3.817 3.817 4.097 -0.280 RESID 56 (T): C 174.617 174.617 175.627 -1.010 RESID 56 (T): CA 63.766 63.766 65.792 -2.026 RESID 56 (T): CB 65.452 65.452 68.511 -3.059 RESID 56 (T): H 8.240 8.240 8.148 0.092 RESID 57 (A): N 125.072 125.072 123.331 1.741 RESID 57 (A): HA 4.230 4.230 4.253 -0.023 RESID 57 (A): C 176.346 176.346 179.267 -2.921 RESID 57 (A): CA 52.650 52.650 55.203 -2.553 RESID 57 (A): CB 17.400 17.400 18.278 -0.878 RESID 57 (A): H 8.121 8.121 8.281 -0.160 RESID 58 (T): N 115.752 115.752 110.468 5.284 RESID 58 (T): HA 3.632 3.632 4.147 -0.515 RESID 58 (T): C 172.862 172.862 176.211 -3.349 RESID 58 (T): CA 65.100 65.100 65.737 -0.637 RESID 58 (T): CB 66.100 66.100 68.684 -2.584 RESID 58 (T): H 8.381 8.381 8.562 -0.181 RESID 59 (R): N 120.537 120.537 121.074 -0.537 RESID 59 (R): HA 3.911 3.911 4.392 -0.481 RESID 59 (R): C 176.099 176.099 177.914 -1.815 RESID 59 (R): CA 56.616 56.616 58.209 -1.593 RESID 59 (R): CB 27.022 27.022 30.516 -3.494 RESID 59 (R): H 7.245 7.245 7.322 -0.077 RESID 60 (A): N 121.996 121.996 122.997 -1.001 RESID 60 (A): HA 4.120 4.120 4.212 -0.092 RESID 60 (A): C 178.745 178.745 179.435 -0.690 RESID 60 (A): CA 52.000 52.000 54.867 -2.867 RESID 60 (A): CB 15.824 15.824 18.569 -2.745 RESID 60 (A): H 7.489 7.489 8.158 -0.669 RESID 61 (G): N 108.024 108.024 104.905 3.119 RESID 61 (G): C 171.515 171.515 175.281 -3.766 RESID 61 (G): CA 43.797 43.797 46.047 -2.250 RESID 61 (G): H 8.721 8.721 8.238 0.483 RESID 62 (K): N 123.393 123.393 120.767 2.626 RESID 62 (K): HA 1.780 1.780 2.726 -0.946 RESID 62 (K): C 174.612 174.612 178.355 -3.743 RESID 62 (K): CA 56.683 56.683 58.838 -2.155 RESID 62 (K): CB 29.920 29.920 32.247 -2.327 RESID 62 (K): H 7.683 7.683 7.410 0.273 RESID 63 (Q): N 114.582 114.582 116.680 -2.098 RESID 63 (Q): HA 3.920 3.920 4.029 -0.109 RESID 63 (Q): C 176.294 176.294 178.535 -2.241 RESID 63 (Q): CA 55.604 55.604 58.483 -2.880 RESID 63 (Q): CB 25.557 25.557 28.911 -3.354 RESID 63 (Q): H 6.637 6.637 7.434 -0.797 RESID 64 (I): N 119.051 119.051 118.213 0.838 RESID 64 (I): HA 3.571 3.571 3.862 -0.291 RESID 64 (I): C 175.402 175.402 177.643 -2.241 RESID 64 (I): CA 62.529 62.529 64.216 -1.687 RESID 64 (I): CB 36.198 36.198 37.463 -1.265 RESID 64 (I): H 7.092 7.092 7.462 -0.370 RESID 65 (V): N 118.800 118.800 120.580 -1.780 RESID 65 (V): HA 3.386 3.386 3.713 -0.327 RESID 65 (V): C 174.546 174.546 177.211 -2.665 RESID 65 (V): CA 64.500 64.500 66.605 -2.105 RESID 65 (V): CB 28.300 28.300 31.896 -3.596 RESID 65 (V): H 8.103 8.103 7.242 0.861 RESID 66 (E): N 118.966 118.966 120.118 -1.152 RESID 66 (E): HA 3.810 3.810 3.929 -0.119 RESID 66 (E): C 176.292 176.292 179.283 -2.991 RESID 66 (E): CA 57.618 57.618 59.700 -2.082 RESID 66 (E): CB 26.391 26.391 29.469 -3.078 RESID 66 (E): H 8.654 8.654 7.482 1.172 RESID 67 (R): N 118.499 118.499 118.515 -0.016 RESID 67 (R): HA 3.990 3.990 4.092 -0.102 RESID 67 (R): C 176.039 176.039 178.705 -2.666 RESID 67 (R): CA 56.996 56.996 58.848 -1.852 RESID 67 (R): CB 26.783 26.783 30.294 -3.511 RESID 67 (R): H 7.270 7.270 8.077 -0.807 RESID 68 (I): N 120.031 120.031 119.980 0.051 RESID 68 (I): HA 3.721 3.721 3.811 -0.090 RESID 68 (I): C 176.061 176.061 177.398 -1.337 RESID 68 (I): CA 61.970 61.970 64.923 -2.953 RESID 68 (I): CB 35.254 35.254 38.159 -2.905 RESID 68 (I): H 7.569 7.569 7.924 -0.355 RESID 69 (L): N 118.859 118.859 116.559 2.300 RESID 69 (L): HA 4.127 4.127 4.321 -0.194 RESID 69 (L): C 176.859 176.859 178.063 -1.204 RESID 69 (L): CA 54.525 54.525 56.267 -1.742 RESID 69 (L): CB 38.150 38.150 42.539 -4.389 RESID 69 (L): H 8.305 8.305 7.687 0.618 RESID 70 (K): N 119.685 119.685 118.892 0.793 RESID 70 (K): HA 4.098 4.098 4.228 -0.130 RESID 70 (K): C 175.484 175.484 178.219 -2.735 RESID 70 (K): CA 55.580 55.580 58.244 -2.664 RESID 70 (K): CB 29.700 29.700 32.459 -2.759 RESID 70 (K): H 7.748 7.748 7.723 0.025 RESID 71 (E): N 118.055 118.055 119.050 -0.995 RESID 71 (E): HA 4.175 4.175 4.268 -0.093 RESID 71 (E): C 174.094 174.094 176.995 -2.901 RESID 71 (E): CA 54.411 54.411 57.799 -3.388 RESID 71 (E): CB 27.038 27.038 29.310 -2.272 RESID 71 (E): H 7.644 7.644 7.977 -0.333 RESID 72 (E): N 118.922 118.922 118.432 0.490 RESID 72 (E): HA 4.164 4.164 4.388 -0.224 RESID 72 (E): C 172.677 172.677 176.548 -3.871 RESID 72 (E): CA 53.047 53.047 56.680 -3.633 RESID 72 (E): CB 25.297 25.297 30.384 -5.087 RESID 72 (E): H 7.603 7.603 8.556 -0.953 N HA C CA CB H RESID 3 (S): 0.523 -0.295 -1.879 -2.237 -4.049 0.017 RESID 4 (N): 2.411 -0.258 -0.377 -2.768 -5.436 0.085 RESID 5 (T): 7.617 0.013 -0.863 -0.470 -2.948 0.209 RESID 6 (V): 3.571 -0.595 -2.603 0.242 -3.197 -0.136 RESID 7 (S): -0.076 0.146 -3.221 -2.636 -2.544 0.852 RESID 8 (S): -0.627 -0.586 -4.397 -1.157 -2.498 0.452 RESID 9 (F): -1.976 -0.094 -2.128 -1.916 -3.259 0.006 RESID 10 (Q): 0.546 -0.339 -2.616 -2.661 -5.177 -0.084 RESID 11 (V): -0.006 -0.503 -2.872 -0.190 -2.907 0.114 RESID 12 (D): 0.199 -0.029 -0.686 -2.410 -3.352 0.428 RESID 13 (C): 1.302 -0.152 -1.504 -0.737 -2.962 0.550 RESID 14 (F): -0.890 0.171 -3.147 -1.348 -2.910 0.746 RESID 15 (L): -1.257 0.011 -2.487 -3.343 -4.947 0.920 RESID 16 (W): 0.051 -0.563 -3.900 -0.587 -3.172 -0.437 RESID 17 (H): -0.266 0.034 -3.099 -1.948 -4.572 0.030 RESID 18 (V): 0.248 -0.581 -3.171 -0.953 -3.028 0.210 RESID 19 (R): -0.476 -0.548 -3.652 -1.427 -2.182 0.132 RESID 20 (K): 2.590 -0.476 -3.654 -2.437 -3.345 0.392 RESID 21 (R): 0.378 -0.138 -0.668 -2.822 -3.668 0.413 RESID 22 (F): 1.122 -0.428 -2.126 -1.926 -3.352 0.406 RESID 23 (A): 1.324 -0.374 -0.212 -3.189 -2.394 0.432 RESID 24 (D): 4.757 -0.215 -2.312 -2.654 -3.637 0.969 RESID 25 (Q): 1.100 -0.171 -4.032 -2.114 -4.301 -0.184 RESID 26 (E): -5.236 -0.041 -2.070 -2.278 -5.250 0.206 RESID 27 (L): -5.346 -0.078 -3.702 -3.499 -0.615 -1.642 RESID 28 (G): -9.723 ----- -0.895 -2.760 ----- -0.357 RESID 29 (D): 3.177 -0.076 -5.771 -4.649 -3.257 -0.815 RESID 30 (A): -3.422 -0.015 ----- -0.727 -4.349 -0.072 RESID 31 (P): ----- -0.167 -2.254 -1.260 -3.029 ----- RESID 32 (F): 1.445 -0.424 -0.202 -2.039 -2.628 0.258 RESID 33 (L): 2.194 0.060 -1.789 -2.947 -3.541 0.680 RESID 34 (D): 1.713 0.061 -2.628 -3.347 -2.217 0.665 RESID 35 (R): -0.314 -0.118 -2.789 -1.808 -2.744 0.442 RESID 36 (L): 1.091 -0.168 -1.384 -2.175 -1.302 -0.177 RESID 37 (R): 2.769 0.225 -4.282 -2.745 -1.912 0.345 RESID 38 (R): 2.983 -0.092 -0.710 -1.983 -2.684 0.753 RESID 39 (D): 2.147 -0.152 -3.368 -2.803 -4.570 1.101 RESID 40 (Q): 1.705 -0.975 -3.242 -2.557 -3.772 -0.378 RESID 41 (K): -1.986 -0.163 -2.110 -2.536 -2.658 -0.559 RESID 42 (S): -0.303 -0.064 -1.071 -2.863 -3.191 0.196 RESID 43 (L): 0.662 0.071 -2.289 -2.842 -3.446 0.454 RESID 44 (R): 0.879 0.044 -1.590 -2.603 -3.432 0.015 RESID 45 (G): 1.314 ----- -1.814 -1.919 ----- -0.350 RESID 46 (R): 2.193 -0.135 -2.085 -1.985 -1.320 0.778 RESID 47 (G): 0.255 ----- -2.447 -1.260 ----- 1.019 RESID 48 (S): -0.923 0.053 -2.119 -3.257 -2.979 0.126 RESID 49 (T): 0.676 -0.111 -2.812 -1.555 -2.782 0.387 RESID 50 (L): -0.857 -0.290 -3.397 -2.244 -2.053 0.113 RESID 51 (G): 0.560 ----- -2.337 -2.031 ----- -0.116 RESID 52 (L): -1.301 0.068 -4.098 -3.590 -1.660 0.105 RESID 53 (D): -3.865 0.005 -3.059 -4.667 -1.644 -0.419 RESID 54 (I): -1.522 0.087 -0.489 -2.479 -3.462 0.045 RESID 55 (E): 6.740 -0.030 -2.384 -1.934 -3.106 0.223 RESID 56 (T): 2.530 -0.280 -1.010 -2.026 -3.059 0.092 RESID 57 (A): 1.741 -0.023 -2.921 -2.553 -0.878 -0.160 RESID 58 (T): 5.284 -0.515 -3.349 -0.637 -2.584 -0.181 RESID 59 (R): -0.537 -0.481 -1.815 -1.593 -3.494 -0.077 RESID 60 (A): -1.001 -0.092 -0.690 -2.867 -2.745 -0.669 RESID 61 (G): 3.119 ----- -3.766 -2.250 ----- 0.483 RESID 62 (K): 2.626 -0.946 -3.743 -2.155 -2.327 0.273 RESID 63 (Q): -2.098 -0.109 -2.241 -2.880 -3.354 -0.797 RESID 64 (I): 0.838 -0.291 -2.241 -1.687 -1.265 -0.370 RESID 65 (V): -1.780 -0.327 -2.665 -2.105 -3.596 0.861 RESID 66 (E): -1.152 -0.119 -2.991 -2.082 -3.078 1.172 RESID 67 (R): -0.016 -0.102 -2.666 -1.852 -3.511 -0.807 RESID 68 (I): 0.051 -0.090 -1.337 -2.953 -2.905 -0.355 RESID 69 (L): 2.300 -0.194 -1.204 -1.742 -4.389 0.618 RESID 70 (K): 0.793 -0.130 -2.735 -2.664 -2.759 0.025 RESID 71 (E): -0.995 -0.093 -2.901 -3.388 -2.272 -0.333 RESID 72 (E): 0.490 -0.224 -3.871 -3.633 -5.087 -0.953 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 69 Average Difference: -0.465 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 76 Average Difference: 0.166 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 2.667 ppm Count: 70 Average Difference: 2.413 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 71 Average Difference: 2.237 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 3.244 ppm Count: 66 Average Difference: 3.083 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 69 Average Difference: -0.121 +/- 0.532 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.911 -0.208 RESID 2 (D): C 173.678 173.678 176.294 -2.616 RESID 2 (D): CA 51.357 51.357 53.709 -2.352 RESID 2 (D): CB 39.114 39.114 43.402 -4.288 RESID 3 (S): N 118.993 118.993 116.796 2.197 RESID 3 (S): HA 4.237 4.237 4.447 -0.210 RESID 3 (S): C 173.240 173.240 175.410 -2.170 RESID 3 (S): CA 57.300 57.300 59.382 -2.082 RESID 3 (S): CB 60.653 60.653 63.552 -2.899 RESID 3 (S): H 8.745 8.745 8.705 0.040 RESID 4 (N): N 122.369 122.369 120.079 2.290 RESID 4 (N): HA 4.576 4.576 4.731 -0.155 RESID 4 (N): C 176.101 176.101 176.797 -0.696 RESID 4 (N): CA 52.488 52.488 55.179 -2.691 RESID 4 (N): CB 33.507 33.507 38.598 -5.091 RESID 4 (N): H 8.865 8.865 8.483 0.382 RESID 5 (T): N 122.349 122.349 115.469 6.880 RESID 5 (T): HA 4.330 4.330 4.304 0.026 RESID 5 (T): C 174.576 174.576 175.073 -0.497 RESID 5 (T): CA 63.330 63.330 64.915 -1.585 RESID 5 (T): CB 66.155 66.155 69.142 -2.987 RESID 5 (T): H 8.200 8.200 7.544 0.656 RESID 6 (V): N 124.255 124.255 121.842 2.413 RESID 6 (V): HA 3.480 3.480 4.040 -0.560 RESID 6 (V): C 174.988 174.988 177.507 -2.519 RESID 6 (V): CA 64.919 64.919 65.317 -0.398 RESID 6 (V): CB 28.699 28.699 32.008 -3.309 RESID 6 (V): H 7.590 7.590 7.135 0.455 RESID 7 (S): N 116.402 116.402 116.410 -0.008 RESID 7 (S): HA 4.459 4.459 4.268 0.191 RESID 7 (S): C 173.494 173.494 176.749 -3.255 RESID 7 (S): CA 59.174 59.174 62.460 -3.286 RESID 7 (S): CB 60.020 60.020 62.909 -2.889 RESID 7 (S): H 8.721 8.721 8.048 0.673 RESID 8 (S): N 116.463 116.463 116.318 0.145 RESID 8 (S): HA 3.745 3.745 4.342 -0.597 RESID 8 (S): C 171.540 171.540 175.973 -4.433 RESID 8 (S): CA 60.322 60.322 61.336 -1.014 RESID 8 (S): CB 60.785 60.785 63.311 -2.526 RESID 8 (S): H 8.213 8.213 7.768 0.445 RESID 9 (F): N 121.530 121.530 123.030 -1.500 RESID 9 (F): HA 4.405 4.405 4.494 -0.089 RESID 9 (F): C 174.481 174.481 176.602 -2.121 RESID 9 (F): CA 58.488 58.488 60.088 -1.600 RESID 9 (F): CB 36.397 36.397 39.524 -3.127 RESID 9 (F): H 7.387 7.387 7.320 0.067 RESID 10 (Q): N 119.460 119.460 118.768 0.692 RESID 10 (Q): HA 3.516 3.516 3.928 -0.412 RESID 10 (Q): C 176.083 176.083 178.635 -2.552 RESID 10 (Q): CA 56.595 56.595 59.174 -2.579 RESID 10 (Q): CB 23.672 23.672 29.007 -5.335 RESID 10 (Q): H 8.335 8.335 7.863 0.472 RESID 11 (V): N 119.513 119.513 117.190 2.323 RESID 11 (V): HA 3.300 3.300 3.898 -0.598 RESID 11 (V): C 174.535 174.535 177.539 -3.004 RESID 11 (V): CA 65.180 65.180 64.897 0.283 RESID 11 (V): CB 28.300 28.300 30.950 -2.650 RESID 11 (V): H 8.127 8.127 7.692 0.435 RESID 12 (D): N 120.959 120.959 121.441 -0.482 RESID 12 (D): HA 4.414 4.414 4.511 -0.097 RESID 12 (D): C 177.940 177.940 178.334 -0.394 RESID 12 (D): CA 55.349 55.349 58.135 -2.786 RESID 12 (D): CB 37.275 37.275 40.642 -3.367 RESID 12 (D): H 8.116 8.116 7.737 0.379 RESID 13 (C): N 119.479 119.479 118.346 1.133 RESID 13 (C): HA 4.015 4.015 4.207 -0.192 RESID 13 (C): C 175.349 175.349 176.707 -1.358 RESID 13 (C): CA 62.384 62.384 62.854 -0.470 RESID 13 (C): CB 23.610 23.610 26.567 -2.957 RESID 13 (C): H 8.448 8.448 7.728 0.720 RESID 14 (F): N 121.085 121.085 121.927 -0.842 RESID 14 (F): HA 4.460 4.460 4.294 0.166 RESID 14 (F): C 174.143 174.143 177.213 -3.070 RESID 14 (F): CA 59.902 59.902 61.221 -1.319 RESID 14 (F): CB 35.907 35.907 38.962 -3.055 RESID 14 (F): H 8.244 8.244 7.576 0.668 RESID 15 (L): N 118.069 118.069 119.362 -1.293 RESID 15 (L): HA 3.735 3.735 3.782 -0.047 RESID 15 (L): C 176.261 176.261 178.737 -2.476 RESID 15 (L): CA 55.494 55.494 58.833 -3.339 RESID 15 (L): CB 36.676 36.676 41.577 -4.901 RESID 15 (L): H 9.072 9.072 8.478 0.594 RESID 16 (W): N 120.587 120.587 120.383 0.204 RESID 16 (W): HA 3.660 3.660 4.226 -0.566 RESID 16 (W): C 173.925 173.925 177.828 -3.903 RESID 16 (W): CA 61.127 61.127 61.661 -0.534 RESID 16 (W): CB 26.247 26.247 29.415 -3.168 RESID 16 (W): H 8.142 8.142 8.293 -0.151 RESID 17 (H): N 117.927 117.927 118.357 -0.430 RESID 17 (H): HA 4.022 4.022 3.903 0.119 RESID 17 (H): C 173.650 173.650 177.054 -3.404 RESID 17 (H): CA 57.350 57.350 59.407 -2.057 RESID 17 (H): CB 25.231 25.231 29.604 -4.373 RESID 17 (H): H 7.697 7.697 7.597 0.100 RESID 18 (V): N 118.787 118.787 119.670 -0.883 RESID 18 (V): HA 2.949 2.949 3.451 -0.502 RESID 18 (V): C 174.321 174.321 177.700 -3.379 RESID 18 (V): CA 64.400 64.400 65.882 -1.482 RESID 18 (V): CB 28.400 28.400 31.194 -2.794 RESID 18 (V): H 7.651 7.651 7.542 0.109 RESID 19 (R): N 118.108 118.108 118.462 -0.354 RESID 19 (R): HA 3.661 3.661 4.176 -0.515 RESID 19 (R): C 174.575 174.575 178.528 -3.953 RESID 19 (R): CA 57.558 57.558 59.123 -1.565 RESID 19 (R): CB 28.140 28.140 30.005 -1.865 RESID 19 (R): H 7.602 7.602 7.433 0.169 RESID 20 (K): N 121.889 121.889 119.054 2.835 RESID 20 (K): HA 3.530 3.530 3.980 -0.450 RESID 20 (K): C 174.970 174.970 178.462 -3.492 RESID 20 (K): CA 55.292 55.292 57.672 -2.380 RESID 20 (K): CB 28.420 28.420 31.820 -3.400 RESID 20 (K): H 8.304 8.304 7.802 0.502 RESID 21 (R): N 118.825 118.825 118.349 0.476 RESID 21 (R): HA 3.915 3.915 4.084 -0.169 RESID 21 (R): C 176.513 176.513 177.470 -0.957 RESID 21 (R): CA 55.003 55.003 58.011 -3.009 RESID 21 (R): CB 26.002 26.002 29.949 -3.947 RESID 21 (R): H 7.772 7.772 7.435 0.337 RESID 22 (F): N 120.501 120.501 119.360 1.141 RESID 22 (F): HA 3.899 3.899 4.363 -0.464 RESID 22 (F): C 173.880 173.880 175.977 -2.097 RESID 22 (F): CA 58.542 58.542 60.118 -1.576 RESID 22 (F): CB 35.961 35.961 39.404 -3.443 RESID 22 (F): H 7.799 7.799 7.501 0.298 RESID 23 (A): N 123.040 123.040 122.266 0.774 RESID 23 (A): HA 3.720 3.720 4.076 -0.356 RESID 23 (A): C 179.545 179.545 179.838 -0.293 RESID 23 (A): CA 51.750 51.750 54.943 -3.193 RESID 23 (A): CB 15.970 15.970 18.331 -2.361 RESID 23 (A): H 8.627 8.627 8.010 0.617 RESID 24 (D): N 121.514 121.514 117.853 3.661 RESID 24 (D): HA 4.323 4.323 4.503 -0.180 RESID 24 (D): C 175.020 175.020 177.637 -2.617 RESID 24 (D): CA 53.645 53.645 56.346 -2.701 RESID 24 (D): CB 37.158 37.158 40.941 -3.783 RESID 24 (D): H 8.846 8.846 7.963 0.883 RESID 25 (Q): N 118.127 118.127 117.530 0.597 RESID 25 (Q): HA 4.159 4.159 4.308 -0.149 RESID 25 (Q): C 171.680 171.680 174.955 -3.275 RESID 25 (Q): CA 53.101 53.101 55.711 -2.610 RESID 25 (Q): CB 25.351 25.351 29.520 -4.169 RESID 25 (Q): H 7.192 7.192 7.626 -0.434 RESID 26 (E): N 112.361 112.361 117.402 -5.041 RESID 26 (E): HA 3.906 3.906 3.799 0.107 RESID 26 (E): C 173.060 173.060 174.871 -1.811 RESID 26 (E): CA 54.352 54.352 57.101 -2.749 RESID 26 (E): CB 22.759 22.759 27.689 -4.930 RESID 26 (E): H 7.975 7.975 7.729 0.246 RESID 27 (L): N 115.873 115.873 121.161 -5.288 RESID 27 (L): HA 4.043 4.043 4.179 -0.136 RESID 27 (L): C 172.610 172.610 175.703 -3.093 RESID 27 (L): CA 50.921 50.921 54.087 -3.166 RESID 27 (L): CB 40.359 40.359 42.340 -1.981 RESID 27 (L): H 5.781 5.781 7.534 -1.753 RESID 28 (G): N 103.011 103.011 110.736 -7.725 RESID 28 (G): C 172.297 172.297 173.094 -0.797 RESID 28 (G): CA 41.348 41.348 44.014 -2.666 RESID 28 (G): H 7.785 7.785 7.825 -0.040 RESID 29 (D): N 122.671 122.671 120.152 2.519 RESID 29 (D): HA 4.720 4.720 4.849 -0.129 RESID 29 (D): C 172.137 172.137 177.366 -5.229 RESID 29 (D): CA 48.748 48.748 53.049 -4.301 RESID 29 (D): CB 38.519 38.519 41.857 -3.338 RESID 29 (D): H 7.515 7.515 8.109 -0.594 RESID 30 (A): N 119.757 119.757 122.565 -2.808 RESID 30 (A): HA 4.240 4.240 4.287 -0.047 RESID 30 (A): CA 54.400 54.400 55.278 -0.878 RESID 30 (A): CB 12.540 12.540 17.326 -4.786 RESID 30 (A): H 8.492 8.492 8.554 -0.062 RESID 31 (P): HA 4.361 4.361 4.484 -0.123 RESID 31 (P): C 175.699 175.699 178.190 -2.491 RESID 31 (P): CA 63.220 63.220 64.778 -1.558 RESID 31 (P): CB 28.336 28.336 31.404 -3.068 RESID 32 (F): N 119.824 119.824 119.006 0.818 RESID 32 (F): HA 3.885 3.885 4.212 -0.327 RESID 32 (F): C 176.949 176.949 177.411 -0.462 RESID 32 (F): CA 59.685 59.685 62.135 -2.450 RESID 32 (F): CB 36.778 36.778 39.090 -2.312 RESID 32 (F): H 7.949 7.949 7.682 0.267 RESID 33 (L): N 121.755 121.755 119.684 2.071 RESID 33 (L): HA 4.063 4.063 3.894 0.169 RESID 33 (L): C 176.490 176.490 178.817 -2.327 RESID 33 (L): CA 54.968 54.968 58.470 -3.502 RESID 33 (L): CB 38.335 38.335 41.567 -3.232 RESID 33 (L): H 8.386 8.386 7.876 0.510 RESID 34 (D): N 121.771 121.771 119.035 2.736 RESID 34 (D): HA 4.399 4.399 4.340 0.059 RESID 34 (D): C 176.196 176.196 179.363 -3.167 RESID 34 (D): CA 54.871 54.871 57.797 -2.926 RESID 34 (D): CB 38.471 38.471 40.651 -2.180 RESID 34 (D): H 8.252 8.252 7.633 0.619 RESID 35 (R): N 119.119 119.119 119.975 -0.856 RESID 35 (R): HA 3.818 3.818 3.977 -0.159 RESID 35 (R): C 175.752 175.752 178.798 -3.046 RESID 35 (R): CA 57.302 57.302 59.171 -1.869 RESID 35 (R): CB 27.486 27.486 30.224 -2.738 RESID 35 (R): H 8.197 8.197 7.775 0.422 RESID 36 (L): N 120.940 120.940 120.019 0.921 RESID 36 (L): HA 3.872 3.872 3.934 -0.062 RESID 36 (L): C 177.676 177.676 178.964 -1.288 RESID 36 (L): CA 55.818 55.818 58.112 -2.294 RESID 36 (L): CB 40.156 40.156 41.821 -1.665 RESID 36 (L): H 7.735 7.735 8.314 -0.579 RESID 37 (R): N 120.596 120.596 117.903 2.693 RESID 37 (R): HA 4.241 4.241 3.985 0.256 RESID 37 (R): C 174.571 174.571 178.874 -4.303 RESID 37 (R): CA 56.891 56.891 59.675 -2.784 RESID 37 (R): CB 27.936 27.936 29.791 -1.855 RESID 37 (R): H 8.006 8.006 7.625 0.381 RESID 38 (R): N 121.436 121.436 118.829 2.607 RESID 38 (R): HA 3.987 3.987 4.043 -0.056 RESID 38 (R): C 177.290 177.290 178.774 -1.484 RESID 38 (R): CA 57.131 57.131 59.514 -2.383 RESID 38 (R): CB 27.450 27.450 30.067 -2.617 RESID 38 (R): H 8.307 8.307 7.679 0.628 RESID 39 (D): N 120.034 120.034 119.244 0.790 RESID 39 (D): HA 4.529 4.529 4.608 -0.079 RESID 39 (D): C 174.864 174.864 178.396 -3.532 RESID 39 (D): CA 53.700 53.700 56.800 -3.100 RESID 39 (D): CB 37.158 37.158 41.200 -4.042 RESID 39 (D): H 8.737 8.737 7.706 1.031 RESID 40 (Q): N 121.853 121.853 120.047 1.806 RESID 40 (Q): HA 2.999 2.999 3.813 -0.814 RESID 40 (Q): C 175.010 175.010 178.238 -3.228 RESID 40 (Q): CA 56.747 56.747 59.209 -2.462 RESID 40 (Q): CB 25.196 25.196 28.849 -3.654 RESID 40 (Q): H 7.954 7.954 8.276 -0.322 RESID 41 (K): N 117.346 117.346 119.642 -2.296 RESID 41 (K): HA 3.914 3.914 4.045 -0.131 RESID 41 (K): C 177.117 177.117 179.199 -2.082 RESID 41 (K): CA 56.689 56.689 59.338 -2.649 RESID 41 (K): CB 29.446 29.446 32.155 -2.709 RESID 41 (K): H 7.014 7.014 7.573 -0.559 RESID 42 (S): N 115.844 115.844 116.869 -1.025 RESID 42 (S): HA 4.262 4.262 4.256 0.006 RESID 42 (S): C 175.262 175.262 176.418 -1.156 RESID 42 (S): CA 58.256 58.256 62.065 -3.809 RESID 42 (S): CB 59.683 59.683 62.897 -3.214 RESID 42 (S): H 7.875 7.875 7.733 0.142 RESID 43 (L): N 123.254 123.254 122.253 1.001 RESID 43 (L): HA 4.082 4.082 3.999 0.083 RESID 43 (L): C 176.505 176.505 178.704 -2.199 RESID 43 (L): CA 55.621 55.621 58.242 -2.621 RESID 43 (L): CB 38.460 38.460 41.750 -3.290 RESID 43 (L): H 8.736 8.736 8.218 0.518 RESID 44 (R): N 118.877 118.877 118.080 0.797 RESID 44 (R): HA 4.011 4.011 3.987 0.024 RESID 44 (R): C 177.379 177.379 178.948 -1.569 RESID 44 (R): CA 56.911 56.911 59.463 -2.552 RESID 44 (R): CB 26.602 26.602 30.100 -3.498 RESID 44 (R): H 7.686 7.686 7.615 0.071 RESID 45 (G): N 107.372 107.372 105.834 1.538 RESID 45 (G): C 173.935 173.935 175.734 -1.799 RESID 45 (G): CA 44.395 44.395 46.222 -1.827 RESID 45 (G): H 7.762 7.762 8.190 -0.428 RESID 46 (R): N 123.780 123.780 121.755 2.025 RESID 46 (R): HA 3.902 3.902 4.310 -0.408 RESID 46 (R): C 175.910 175.910 178.267 -2.357 RESID 46 (R): CA 56.375 56.375 58.196 -1.821 RESID 46 (R): CB 28.851 28.851 30.283 -1.432 RESID 46 (R): H 8.381 8.381 7.526 0.855 RESID 47 (G): N 107.330 107.330 107.043 0.287 RESID 47 (G): C 173.406 173.406 175.850 -2.444 RESID 47 (G): CA 45.429 45.429 46.796 -1.367 RESID 47 (G): H 8.782 8.782 7.742 1.040 RESID 48 (S): N 116.214 116.214 117.077 -0.863 RESID 48 (S): HA 4.200 4.200 4.127 0.073 RESID 48 (S): C 174.824 174.824 177.009 -2.185 RESID 48 (S): CA 58.531 58.531 61.941 -3.410 RESID 48 (S): CB 59.837 59.837 62.927 -3.090 RESID 48 (S): H 7.737 7.737 7.630 0.107 RESID 49 (T): N 118.158 118.158 117.929 0.229 RESID 49 (T): HA 3.885 3.885 3.964 -0.079 RESID 49 (T): C 173.322 173.322 176.061 -2.739 RESID 49 (T): CA 63.385 63.385 64.859 -1.474 RESID 49 (T): CB 65.997 65.997 68.653 -2.656 RESID 49 (T): H 7.784 7.784 7.479 0.305 RESID 50 (L): N 118.727 118.727 120.379 -1.652 RESID 50 (L): HA 4.050 4.050 4.311 -0.261 RESID 50 (L): C 174.153 174.153 177.503 -3.350 RESID 50 (L): CA 52.580 52.580 54.963 -2.383 RESID 50 (L): CB 39.994 39.994 42.241 -2.247 RESID 50 (L): H 7.734 7.734 7.631 0.103 RESID 51 (G): N 108.894 108.894 107.412 1.482 RESID 51 (G): C 171.597 171.597 174.171 -2.574 RESID 51 (G): CA 43.400 43.400 45.399 -1.999 RESID 51 (G): H 7.698 7.698 7.675 0.023 RESID 52 (L): N 119.252 119.252 120.233 -0.981 RESID 52 (L): HA 4.638 4.638 4.574 0.064 RESID 52 (L): C 172.244 172.244 176.440 -4.196 RESID 52 (L): CA 50.261 50.261 54.170 -3.909 RESID 52 (L): CB 42.411 42.411 44.391 -1.980 RESID 52 (L): H 7.661 7.661 7.611 0.050 RESID 53 (D): N 121.433 121.433 124.542 -3.109 RESID 53 (D): HA 4.658 4.658 4.702 -0.044 RESID 53 (D): C 174.204 174.204 177.198 -2.994 RESID 53 (D): CA 50.435 50.435 55.099 -4.664 RESID 53 (D): CB 40.206 40.206 41.920 -1.714 RESID 53 (D): H 8.127 8.127 8.553 -0.426 RESID 54 (I): N 125.804 125.804 126.965 -1.161 RESID 54 (I): HA 3.797 3.797 3.728 0.069 RESID 54 (I): C 176.613 176.613 177.191 -0.578 RESID 54 (I): CA 62.133 62.133 64.524 -2.391 RESID 54 (I): CB 35.036 35.036 38.631 -3.595 RESID 54 (I): H 8.788 8.788 8.746 0.042 RESID 55 (E): N 125.797 125.797 117.596 8.201 RESID 55 (E): HA 4.009 4.009 3.976 0.033 RESID 55 (E): C 176.730 176.730 178.685 -1.955 RESID 55 (E): CA 57.998 57.998 59.837 -1.839 RESID 55 (E): CB 25.895 25.895 29.055 -3.160 RESID 55 (E): H 8.945 8.945 8.752 0.193 RESID 56 (T): N 117.286 117.286 113.764 3.522 RESID 56 (T): HA 3.817 3.817 4.146 -0.329 RESID 56 (T): C 174.617 174.617 175.980 -1.363 RESID 56 (T): CA 63.766 63.766 65.791 -2.025 RESID 56 (T): CB 65.452 65.452 68.427 -2.974 RESID 56 (T): H 8.240 8.240 7.724 0.516 RESID 57 (A): N 125.072 125.072 124.249 0.823 RESID 57 (A): HA 4.230 4.230 4.214 0.016 RESID 57 (A): C 176.346 176.346 179.384 -3.038 RESID 57 (A): CA 52.650 52.650 55.005 -2.355 RESID 57 (A): CB 17.400 17.400 18.457 -1.057 RESID 57 (A): H 8.121 8.121 8.056 0.065 RESID 58 (T): N 115.752 115.752 109.643 6.109 RESID 58 (T): HA 3.632 3.632 4.124 -0.492 RESID 58 (T): C 172.862 172.862 176.530 -3.668 RESID 58 (T): CA 65.100 65.100 65.132 -0.032 RESID 58 (T): CB 66.100 66.100 68.846 -2.746 RESID 58 (T): H 8.381 8.381 8.467 -0.086 RESID 59 (R): N 120.537 120.537 120.917 -0.380 RESID 59 (R): HA 3.911 3.911 4.253 -0.342 RESID 59 (R): C 176.099 176.099 177.776 -1.677 RESID 59 (R): CA 56.616 56.616 58.727 -2.111 RESID 59 (R): CB 27.022 27.022 30.496 -3.474 RESID 59 (R): H 7.245 7.245 7.375 -0.130 RESID 60 (A): N 121.996 121.996 122.082 -0.086 RESID 60 (A): HA 4.120 4.120 4.155 -0.035 RESID 60 (A): C 178.745 178.745 179.673 -0.928 RESID 60 (A): CA 52.000 52.000 54.973 -2.973 RESID 60 (A): CB 15.824 15.824 18.421 -2.597 RESID 60 (A): H 7.489 7.489 8.296 -0.807 RESID 61 (G): N 108.024 108.024 104.980 3.044 RESID 61 (G): C 171.515 171.515 175.421 -3.906 RESID 61 (G): CA 43.797 43.797 46.019 -2.222 RESID 61 (G): H 8.721 8.721 8.300 0.421 RESID 62 (K): N 123.393 123.393 121.654 1.739 RESID 62 (K): HA 1.780 1.780 2.498 -0.719 RESID 62 (K): C 174.612 174.612 178.322 -3.710 RESID 62 (K): CA 56.683 56.683 59.010 -2.327 RESID 62 (K): CB 29.920 29.920 31.869 -1.949 RESID 62 (K): H 7.683 7.683 7.411 0.272 RESID 63 (Q): N 114.582 114.582 116.085 -1.503 RESID 63 (Q): HA 3.920 3.920 3.982 -0.062 RESID 63 (Q): C 176.294 176.294 178.495 -2.201 RESID 63 (Q): CA 55.604 55.604 58.361 -2.757 RESID 63 (Q): CB 25.557 25.557 28.829 -3.272 RESID 63 (Q): H 6.637 6.637 7.432 -0.795 RESID 64 (I): N 119.051 119.051 114.519 4.532 RESID 64 (I): HA 3.571 3.571 4.011 -0.440 RESID 64 (I): C 175.402 175.402 176.496 -1.094 RESID 64 (I): CA 62.529 62.529 63.820 -1.291 RESID 64 (I): CB 36.198 36.198 37.997 -1.799 RESID 64 (I): H 7.092 7.092 7.129 -0.037 RESID 65 (V): N 118.800 118.800 120.606 -1.806 RESID 65 (V): HA 3.386 3.386 3.907 -0.521 RESID 65 (V): C 174.546 174.546 177.773 -3.227 RESID 65 (V): CA 64.500 64.500 63.937 0.563 RESID 65 (V): CB 28.300 28.300 31.418 -3.118 RESID 65 (V): H 8.103 8.103 7.481 0.622 RESID 66 (E): N 118.966 118.966 120.610 -1.644 RESID 66 (E): HA 3.810 3.810 3.938 -0.128 RESID 66 (E): C 176.292 176.292 179.738 -3.446 RESID 66 (E): CA 57.618 57.618 59.737 -2.119 RESID 66 (E): CB 26.391 26.391 29.455 -3.064 RESID 66 (E): H 8.654 8.654 7.627 1.027 RESID 67 (R): N 118.499 118.499 118.740 -0.241 RESID 67 (R): HA 3.990 3.990 4.049 -0.059 RESID 67 (R): C 176.039 176.039 179.212 -3.173 RESID 67 (R): CA 56.996 56.996 58.838 -1.842 RESID 67 (R): CB 26.783 26.783 29.810 -3.027 RESID 67 (R): H 7.270 7.270 8.101 -0.831 RESID 68 (I): N 120.031 120.031 119.188 0.843 RESID 68 (I): HA 3.721 3.721 4.070 -0.349 RESID 68 (I): C 176.061 176.061 176.601 -0.540 RESID 68 (I): CA 61.970 61.970 63.653 -1.683 RESID 68 (I): CB 35.254 35.254 38.380 -3.126 RESID 68 (I): H 7.569 7.569 8.036 -0.467 RESID 69 (L): N 118.859 118.859 117.708 1.151 RESID 69 (L): HA 4.127 4.127 4.248 -0.121 RESID 69 (L): C 176.859 176.859 176.881 -0.022 RESID 69 (L): CA 54.525 54.525 55.587 -1.062 RESID 69 (L): CB 38.150 38.150 42.078 -3.928 RESID 69 (L): H 8.305 8.305 7.454 0.851 RESID 70 (K): N 119.685 119.685 118.141 1.544 RESID 70 (K): HA 4.098 4.098 4.256 -0.158 RESID 70 (K): C 175.484 175.484 177.549 -2.065 RESID 70 (K): CA 55.580 55.580 57.258 -1.678 RESID 70 (K): CB 29.700 29.700 33.080 -3.380 RESID 70 (K): H 7.748 7.748 7.382 0.366 RESID 71 (E): N 118.055 118.055 119.476 -1.421 RESID 71 (E): HA 4.175 4.175 4.149 0.026 RESID 71 (E): C 174.094 174.094 176.254 -2.160 RESID 71 (E): CA 54.411 54.411 58.226 -3.815 RESID 71 (E): CB 27.038 27.038 29.956 -2.918 RESID 71 (E): H 7.644 7.644 7.769 -0.125 RESID 72 (E): N 118.922 118.922 114.990 3.932 RESID 72 (E): HA 4.164 4.164 4.001 0.163 RESID 72 (E): C 172.677 172.677 175.752 -3.075 RESID 72 (E): CA 53.047 53.047 57.373 -4.325 RESID 72 (E): CB 25.297 25.297 28.905 -3.608 RESID 72 (E): H 7.603 7.603 8.157 -0.554 N HA C CA CB H RESID 3 (S): 2.197 -0.210 -2.170 -2.082 -2.899 0.040 RESID 4 (N): 2.290 -0.155 -0.696 -2.691 -5.091 0.382 RESID 5 (T): 6.880 0.026 -0.497 -1.585 -2.987 0.656 RESID 6 (V): 2.413 -0.560 -2.519 -0.398 -3.309 0.455 RESID 7 (S): -0.008 0.191 -3.255 -3.286 -2.889 0.673 RESID 8 (S): 0.145 -0.597 -4.433 -1.014 -2.526 0.445 RESID 9 (F): -1.500 -0.089 -2.121 -1.600 -3.127 0.067 RESID 10 (Q): 0.692 -0.412 -2.552 -2.579 -5.335 0.472 RESID 11 (V): 2.323 -0.598 -3.004 0.283 -2.650 0.435 RESID 12 (D): -0.482 -0.097 -0.394 -2.786 -3.367 0.379 RESID 13 (C): 1.133 -0.192 -1.358 -0.470 -2.957 0.720 RESID 14 (F): -0.842 0.166 -3.070 -1.319 -3.055 0.668 RESID 15 (L): -1.293 -0.047 -2.476 -3.339 -4.901 0.594 RESID 16 (W): 0.204 -0.566 -3.903 -0.534 -3.168 -0.151 RESID 17 (H): -0.430 0.119 -3.404 -2.057 -4.373 0.100 RESID 18 (V): -0.883 -0.502 -3.379 -1.482 -2.794 0.109 RESID 19 (R): -0.354 -0.515 -3.953 -1.565 -1.865 0.169 RESID 20 (K): 2.835 -0.450 -3.492 -2.380 -3.400 0.502 RESID 21 (R): 0.476 -0.169 -0.957 -3.009 -3.947 0.337 RESID 22 (F): 1.141 -0.464 -2.097 -1.576 -3.443 0.298 RESID 23 (A): 0.774 -0.356 -0.293 -3.193 -2.361 0.617 RESID 24 (D): 3.661 -0.180 -2.617 -2.701 -3.783 0.883 RESID 25 (Q): 0.597 -0.149 -3.275 -2.610 -4.169 -0.434 RESID 26 (E): -5.041 0.107 -1.811 -2.749 -4.930 0.246 RESID 27 (L): -5.288 -0.136 -3.093 -3.166 -1.981 -1.753 RESID 28 (G): -7.725 ----- -0.797 -2.666 ----- -0.040 RESID 29 (D): 2.519 -0.129 -5.229 -4.301 -3.338 -0.594 RESID 30 (A): -2.808 -0.047 ----- -0.878 -4.786 -0.062 RESID 31 (P): ----- -0.123 -2.491 -1.558 -3.068 ----- RESID 32 (F): 0.818 -0.327 -0.462 -2.450 -2.312 0.267 RESID 33 (L): 2.071 0.169 -2.327 -3.502 -3.232 0.510 RESID 34 (D): 2.736 0.059 -3.167 -2.926 -2.180 0.619 RESID 35 (R): -0.856 -0.159 -3.046 -1.869 -2.738 0.422 RESID 36 (L): 0.921 -0.062 -1.288 -2.294 -1.665 -0.579 RESID 37 (R): 2.693 0.256 -4.303 -2.784 -1.855 0.381 RESID 38 (R): 2.607 -0.056 -1.484 -2.383 -2.617 0.628 RESID 39 (D): 0.790 -0.079 -3.532 -3.100 -4.042 1.031 RESID 40 (Q): 1.806 -0.814 -3.228 -2.462 -3.654 -0.322 RESID 41 (K): -2.296 -0.131 -2.082 -2.649 -2.709 -0.559 RESID 42 (S): -1.025 0.006 -1.156 -3.809 -3.214 0.142 RESID 43 (L): 1.001 0.083 -2.199 -2.621 -3.290 0.518 RESID 44 (R): 0.797 0.024 -1.569 -2.552 -3.498 0.071 RESID 45 (G): 1.538 ----- -1.799 -1.827 ----- -0.428 RESID 46 (R): 2.025 -0.408 -2.357 -1.821 -1.432 0.855 RESID 47 (G): 0.287 ----- -2.444 -1.367 ----- 1.040 RESID 48 (S): -0.863 0.073 -2.185 -3.410 -3.090 0.107 RESID 49 (T): 0.229 -0.079 -2.739 -1.474 -2.656 0.305 RESID 50 (L): -1.652 -0.261 -3.350 -2.383 -2.247 0.103 RESID 51 (G): 1.482 ----- -2.574 -1.999 ----- 0.023 RESID 52 (L): -0.981 0.064 -4.196 -3.909 -1.980 0.050 RESID 53 (D): -3.109 -0.044 -2.994 -4.664 -1.714 -0.426 RESID 54 (I): -1.161 0.069 -0.578 -2.391 -3.595 0.042 RESID 55 (E): 8.201 0.033 -1.955 -1.839 -3.160 0.193 RESID 56 (T): 3.522 -0.329 -1.363 -2.025 -2.974 0.516 RESID 57 (A): 0.823 0.016 -3.038 -2.355 -1.057 0.065 RESID 58 (T): 6.109 -0.492 -3.668 -0.032 -2.746 -0.086 RESID 59 (R): -0.380 -0.342 -1.677 -2.111 -3.474 -0.130 RESID 60 (A): -0.086 -0.035 -0.928 -2.973 -2.597 -0.807 RESID 61 (G): 3.044 ----- -3.906 -2.222 ----- 0.421 RESID 62 (K): 1.739 -0.719 -3.710 -2.327 -1.949 0.272 RESID 63 (Q): -1.503 -0.062 -2.201 -2.757 -3.272 -0.795 RESID 64 (I): 4.532 -0.440 -1.094 -1.291 -1.799 -0.037 RESID 65 (V): -1.806 -0.521 -3.227 0.563 -3.118 0.622 RESID 66 (E): -1.644 -0.128 -3.446 -2.119 -3.064 1.027 RESID 67 (R): -0.241 -0.059 -3.173 -1.842 -3.027 -0.831 RESID 68 (I): 0.843 -0.349 -0.540 -1.683 -3.126 -0.467 RESID 69 (L): 1.151 -0.121 -0.022 -1.062 -3.928 0.851 RESID 70 (K): 1.544 -0.158 -2.065 -1.678 -3.380 0.366 RESID 71 (E): -1.421 0.026 -2.160 -3.815 -2.918 -0.125 RESID 72 (E): 3.932 0.163 -3.075 -4.325 -3.608 -0.554 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 69 Average Difference: -0.606 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 76 Average Difference: 0.152 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.661 ppm Count: 70 Average Difference: 2.404 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 2.453 ppm Count: 71 Average Difference: 2.228 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 66 Average Difference: 3.086 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 69 Average Difference: -0.167 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.016 -0.313 RESID 2 (D): C 173.678 173.678 175.987 -2.309 RESID 2 (D): CA 51.357 51.357 54.039 -2.682 RESID 2 (D): CB 39.114 39.114 41.980 -2.866 RESID 3 (S): N 118.993 118.993 115.798 3.195 RESID 3 (S): HA 4.237 4.237 4.442 -0.205 RESID 3 (S): C 173.240 173.240 175.531 -2.291 RESID 3 (S): CA 57.300 57.300 59.549 -2.249 RESID 3 (S): CB 60.653 60.653 63.452 -2.799 RESID 3 (S): H 8.745 8.745 8.301 0.444 RESID 4 (N): N 122.369 122.369 119.531 2.838 RESID 4 (N): HA 4.576 4.576 4.643 -0.067 RESID 4 (N): C 176.101 176.101 176.625 -0.524 RESID 4 (N): CA 52.488 52.488 56.022 -3.534 RESID 4 (N): CB 33.507 33.507 38.246 -4.739 RESID 4 (N): H 8.865 8.865 8.683 0.182 RESID 5 (T): N 122.349 122.349 115.711 6.638 RESID 5 (T): HA 4.330 4.330 4.272 0.058 RESID 5 (T): C 174.576 174.576 175.489 -0.913 RESID 5 (T): CA 63.330 63.330 64.817 -1.486 RESID 5 (T): CB 66.155 66.155 68.968 -2.813 RESID 5 (T): H 8.200 8.200 7.486 0.714 RESID 6 (V): N 124.255 124.255 119.576 4.679 RESID 6 (V): HA 3.480 3.480 4.185 -0.705 RESID 6 (V): C 174.988 174.988 177.777 -2.789 RESID 6 (V): CA 64.919 64.919 64.360 0.559 RESID 6 (V): CB 28.699 28.699 31.888 -3.189 RESID 6 (V): H 7.590 7.590 7.743 -0.153 RESID 7 (S): N 116.402 116.402 116.748 -0.346 RESID 7 (S): HA 4.459 4.459 4.475 -0.016 RESID 7 (S): C 173.494 173.494 177.072 -3.578 RESID 7 (S): CA 59.174 59.174 61.670 -2.496 RESID 7 (S): CB 60.020 60.020 62.545 -2.525 RESID 7 (S): H 8.721 8.721 8.313 0.407 RESID 8 (S): N 116.463 116.463 116.731 -0.268 RESID 8 (S): HA 3.745 3.745 4.347 -0.602 RESID 8 (S): C 171.540 171.540 176.054 -4.514 RESID 8 (S): CA 60.322 60.322 61.216 -0.894 RESID 8 (S): CB 60.785 60.785 63.244 -2.459 RESID 8 (S): H 8.213 8.213 7.841 0.372 RESID 9 (F): N 121.530 121.530 123.862 -2.332 RESID 9 (F): HA 4.405 4.405 4.503 -0.098 RESID 9 (F): C 174.481 174.481 176.528 -2.047 RESID 9 (F): CA 58.488 58.488 60.315 -1.827 RESID 9 (F): CB 36.397 36.397 39.544 -3.147 RESID 9 (F): H 7.387 7.387 7.338 0.049 RESID 10 (Q): N 119.460 119.460 119.383 0.077 RESID 10 (Q): HA 3.516 3.516 3.825 -0.309 RESID 10 (Q): C 176.083 176.083 178.490 -2.407 RESID 10 (Q): CA 56.595 56.595 59.132 -2.537 RESID 10 (Q): CB 23.672 23.672 28.819 -5.147 RESID 10 (Q): H 8.335 8.335 8.256 0.079 RESID 11 (V): N 119.513 119.513 118.934 0.579 RESID 11 (V): HA 3.300 3.300 3.779 -0.479 RESID 11 (V): C 174.535 174.535 177.560 -3.025 RESID 11 (V): CA 65.180 65.180 66.865 -1.685 RESID 11 (V): CB 28.300 28.300 31.641 -3.341 RESID 11 (V): H 8.127 8.127 8.177 -0.050 RESID 12 (D): N 120.959 120.959 120.797 0.162 RESID 12 (D): HA 4.414 4.414 4.480 -0.066 RESID 12 (D): C 177.940 177.940 178.518 -0.578 RESID 12 (D): CA 55.349 55.349 57.781 -2.432 RESID 12 (D): CB 37.275 37.275 40.527 -3.252 RESID 12 (D): H 8.116 8.116 7.807 0.309 RESID 13 (C): N 119.479 119.479 118.568 0.911 RESID 13 (C): HA 4.015 4.015 4.210 -0.195 RESID 13 (C): C 175.349 175.349 177.216 -1.867 RESID 13 (C): CA 62.384 62.384 62.902 -0.518 RESID 13 (C): CB 23.610 23.610 26.460 -2.850 RESID 13 (C): H 8.448 8.448 7.869 0.579 RESID 14 (F): N 121.085 121.085 122.870 -1.785 RESID 14 (F): HA 4.460 4.460 4.312 0.148 RESID 14 (F): C 174.143 174.143 176.813 -2.670 RESID 14 (F): CA 59.902 59.902 61.356 -1.454 RESID 14 (F): CB 35.907 35.907 38.899 -2.992 RESID 14 (F): H 8.244 8.244 7.585 0.659 RESID 15 (L): N 118.069 118.069 119.508 -1.439 RESID 15 (L): HA 3.735 3.735 3.825 -0.090 RESID 15 (L): C 176.261 176.261 178.764 -2.503 RESID 15 (L): CA 55.494 55.494 58.848 -3.354 RESID 15 (L): CB 36.676 36.676 41.840 -5.164 RESID 15 (L): H 9.072 9.072 8.510 0.562 RESID 16 (W): N 120.587 120.587 119.099 1.488 RESID 16 (W): HA 3.660 3.660 4.252 -0.592 RESID 16 (W): C 173.925 173.925 177.878 -3.953 RESID 16 (W): CA 61.127 61.127 59.459 1.668 RESID 16 (W): CB 26.247 26.247 29.772 -3.525 RESID 16 (W): H 8.142 8.142 8.478 -0.336 RESID 17 (H): N 117.927 117.927 118.494 -0.567 RESID 17 (H): HA 4.022 4.022 4.291 -0.269 RESID 17 (H): C 173.650 173.650 176.577 -2.927 RESID 17 (H): CA 57.350 57.350 59.167 -1.817 RESID 17 (H): CB 25.231 25.231 29.987 -4.756 RESID 17 (H): H 7.697 7.697 7.555 0.142 RESID 18 (V): N 118.787 118.787 118.681 0.106 RESID 18 (V): HA 2.949 2.949 3.590 -0.641 RESID 18 (V): C 174.321 174.321 177.803 -3.482 RESID 18 (V): CA 64.400 64.400 65.532 -1.132 RESID 18 (V): CB 28.400 28.400 31.344 -2.944 RESID 18 (V): H 7.651 7.651 7.666 -0.015 RESID 19 (R): N 118.108 118.108 118.440 -0.332 RESID 19 (R): HA 3.661 3.661 4.162 -0.501 RESID 19 (R): C 174.575 174.575 178.363 -3.788 RESID 19 (R): CA 57.558 57.558 59.266 -1.708 RESID 19 (R): CB 28.140 28.140 30.131 -1.991 RESID 19 (R): H 7.602 7.602 7.818 -0.216 RESID 20 (K): N 121.889 121.889 119.042 2.847 RESID 20 (K): HA 3.530 3.530 3.929 -0.399 RESID 20 (K): C 174.970 174.970 178.623 -3.653 RESID 20 (K): CA 55.292 55.292 57.752 -2.460 RESID 20 (K): CB 28.420 28.420 31.950 -3.530 RESID 20 (K): H 8.304 8.304 7.589 0.715 RESID 21 (R): N 118.825 118.825 117.989 0.836 RESID 21 (R): HA 3.915 3.915 4.094 -0.179 RESID 21 (R): C 176.513 176.513 177.257 -0.744 RESID 21 (R): CA 55.003 55.003 58.372 -3.369 RESID 21 (R): CB 26.002 26.002 30.169 -4.168 RESID 21 (R): H 7.772 7.772 7.402 0.370 RESID 22 (F): N 120.501 120.501 119.216 1.285 RESID 22 (F): HA 3.899 3.899 4.329 -0.430 RESID 22 (F): C 173.880 173.880 176.483 -2.603 RESID 22 (F): CA 58.542 58.542 60.837 -2.295 RESID 22 (F): CB 35.961 35.961 39.725 -3.764 RESID 22 (F): H 7.799 7.799 7.553 0.246 RESID 23 (A): N 123.040 123.040 121.550 1.490 RESID 23 (A): HA 3.720 3.720 4.118 -0.398 RESID 23 (A): C 179.545 179.545 179.771 -0.226 RESID 23 (A): CA 51.750 51.750 54.932 -3.182 RESID 23 (A): CB 15.970 15.970 18.333 -2.363 RESID 23 (A): H 8.627 8.627 8.239 0.388 RESID 24 (D): N 121.514 121.514 117.663 3.851 RESID 24 (D): HA 4.323 4.323 4.507 -0.184 RESID 24 (D): C 175.020 175.020 177.362 -2.342 RESID 24 (D): CA 53.645 53.645 56.270 -2.625 RESID 24 (D): CB 37.158 37.158 40.921 -3.763 RESID 24 (D): H 8.846 8.846 7.955 0.891 RESID 25 (Q): N 118.127 118.127 116.671 1.456 RESID 25 (Q): HA 4.159 4.159 4.349 -0.190 RESID 25 (Q): C 171.680 171.680 175.168 -3.488 RESID 25 (Q): CA 53.101 53.101 55.257 -2.156 RESID 25 (Q): CB 25.351 25.351 29.800 -4.449 RESID 25 (Q): H 7.192 7.192 7.346 -0.154 RESID 26 (E): N 112.361 112.361 117.485 -5.124 RESID 26 (E): HA 3.906 3.906 3.958 -0.052 RESID 26 (E): C 173.060 173.060 175.257 -2.197 RESID 26 (E): CA 54.352 54.352 56.736 -2.384 RESID 26 (E): CB 22.759 22.759 27.705 -4.946 RESID 26 (E): H 7.975 7.975 7.803 0.172 RESID 27 (L): N 115.873 115.873 121.106 -5.233 RESID 27 (L): HA 4.043 4.043 4.113 -0.070 RESID 27 (L): C 172.610 172.610 176.011 -3.401 RESID 27 (L): CA 50.921 50.921 54.587 -3.666 RESID 27 (L): CB 40.359 40.359 41.812 -1.453 RESID 27 (L): H 5.781 5.781 7.452 -1.671 RESID 28 (G): N 103.011 103.011 112.063 -9.052 RESID 28 (G): C 172.297 172.297 173.164 -0.867 RESID 28 (G): CA 41.348 41.348 43.890 -2.542 RESID 28 (G): H 7.785 7.785 8.184 -0.399 RESID 29 (D): N 122.671 122.671 119.673 2.998 RESID 29 (D): HA 4.720 4.720 4.804 -0.084 RESID 29 (D): C 172.137 172.137 177.891 -5.754 RESID 29 (D): CA 48.748 48.748 53.386 -4.638 RESID 29 (D): CB 38.519 38.519 41.771 -3.252 RESID 29 (D): H 7.515 7.515 8.279 -0.764 RESID 30 (A): N 119.757 119.757 123.477 -3.720 RESID 30 (A): HA 4.240 4.240 4.243 -0.003 RESID 30 (A): CA 54.400 54.400 55.184 -0.784 RESID 30 (A): CB 12.540 12.540 16.950 -4.410 RESID 30 (A): H 8.492 8.492 8.597 -0.105 RESID 31 (P): HA 4.361 4.361 4.507 -0.146 RESID 31 (P): C 175.699 175.699 178.206 -2.507 RESID 31 (P): CA 63.220 63.220 64.659 -1.439 RESID 31 (P): CB 28.336 28.336 31.328 -2.993 RESID 32 (F): N 119.824 119.824 119.236 0.588 RESID 32 (F): HA 3.885 3.885 4.295 -0.410 RESID 32 (F): C 176.949 176.949 177.336 -0.387 RESID 32 (F): CA 59.685 59.685 62.301 -2.616 RESID 32 (F): CB 36.778 36.778 39.262 -2.484 RESID 32 (F): H 7.949 7.949 7.697 0.252 RESID 33 (L): N 121.755 121.755 119.794 1.961 RESID 33 (L): HA 4.063 4.063 3.967 0.096 RESID 33 (L): C 176.490 176.490 179.061 -2.571 RESID 33 (L): CA 54.968 54.968 57.976 -3.008 RESID 33 (L): CB 38.335 38.335 40.701 -2.366 RESID 33 (L): H 8.386 8.386 7.797 0.589 RESID 34 (D): N 121.771 121.771 119.443 2.328 RESID 34 (D): HA 4.399 4.399 4.311 0.088 RESID 34 (D): C 176.196 176.196 178.893 -2.697 RESID 34 (D): CA 54.871 54.871 57.998 -3.127 RESID 34 (D): CB 38.471 38.471 40.722 -2.251 RESID 34 (D): H 8.252 8.252 7.634 0.618 RESID 35 (R): N 119.119 119.119 119.707 -0.588 RESID 35 (R): HA 3.818 3.818 3.995 -0.177 RESID 35 (R): C 175.752 175.752 178.889 -3.137 RESID 35 (R): CA 57.302 57.302 59.117 -1.815 RESID 35 (R): CB 27.486 27.486 30.219 -2.733 RESID 35 (R): H 8.197 8.197 7.915 0.282 RESID 36 (L): N 120.940 120.940 119.837 1.103 RESID 36 (L): HA 3.872 3.872 4.313 -0.441 RESID 36 (L): C 177.676 177.676 179.133 -1.457 RESID 36 (L): CA 55.818 55.818 58.007 -2.189 RESID 36 (L): CB 40.156 40.156 41.347 -1.191 RESID 36 (L): H 7.735 7.735 8.455 -0.720 RESID 37 (R): N 120.596 120.596 118.348 2.248 RESID 37 (R): HA 4.241 4.241 4.003 0.238 RESID 37 (R): C 174.571 174.571 178.852 -4.281 RESID 37 (R): CA 56.891 56.891 59.744 -2.853 RESID 37 (R): CB 27.936 27.936 29.862 -1.926 RESID 37 (R): H 8.006 8.006 7.730 0.276 RESID 38 (R): N 121.436 121.436 118.348 3.088 RESID 38 (R): HA 3.987 3.987 4.058 -0.071 RESID 38 (R): C 177.290 177.290 178.317 -1.027 RESID 38 (R): CA 57.131 57.131 59.109 -1.978 RESID 38 (R): CB 27.450 27.450 30.076 -2.626 RESID 38 (R): H 8.307 8.307 7.602 0.705 RESID 39 (D): N 120.034 120.034 117.990 2.044 RESID 39 (D): HA 4.529 4.529 4.477 0.052 RESID 39 (D): C 174.864 174.864 177.901 -3.037 RESID 39 (D): CA 53.700 53.700 56.688 -2.988 RESID 39 (D): CB 37.158 37.158 41.145 -3.987 RESID 39 (D): H 8.737 8.737 7.617 1.120 RESID 40 (Q): N 121.853 121.853 120.638 1.215 RESID 40 (Q): HA 2.999 2.999 4.511 -1.512 RESID 40 (Q): C 175.010 175.010 178.250 -3.240 RESID 40 (Q): CA 56.747 56.747 59.599 -2.852 RESID 40 (Q): CB 25.196 25.196 29.103 -3.907 RESID 40 (Q): H 7.954 7.954 8.199 -0.245 RESID 41 (K): N 117.346 117.346 118.873 -1.527 RESID 41 (K): HA 3.914 3.914 4.139 -0.225 RESID 41 (K): C 177.117 177.117 179.305 -2.188 RESID 41 (K): CA 56.689 56.689 59.295 -2.606 RESID 41 (K): CB 29.446 29.446 32.045 -2.599 RESID 41 (K): H 7.014 7.014 7.638 -0.624 RESID 42 (S): N 115.844 115.844 116.386 -0.542 RESID 42 (S): HA 4.262 4.262 4.287 -0.025 RESID 42 (S): C 175.262 175.262 176.407 -1.145 RESID 42 (S): CA 58.256 58.256 61.203 -2.947 RESID 42 (S): CB 59.683 59.683 62.966 -3.283 RESID 42 (S): H 7.875 7.875 7.645 0.230 RESID 43 (L): N 123.254 123.254 121.943 1.311 RESID 43 (L): HA 4.082 4.082 4.163 -0.081 RESID 43 (L): C 176.505 176.505 179.323 -2.818 RESID 43 (L): CA 55.621 55.621 57.510 -1.889 RESID 43 (L): CB 38.460 38.460 41.290 -2.830 RESID 43 (L): H 8.736 8.736 8.373 0.363 RESID 44 (R): N 118.877 118.877 118.282 0.595 RESID 44 (R): HA 4.011 4.011 4.138 -0.127 RESID 44 (R): C 177.379 177.379 179.202 -1.823 RESID 44 (R): CA 56.911 56.911 59.685 -2.774 RESID 44 (R): CB 26.602 26.602 30.252 -3.650 RESID 44 (R): H 7.686 7.686 7.880 -0.194 RESID 45 (G): N 107.372 107.372 106.283 1.089 RESID 45 (G): C 173.935 173.935 175.746 -1.811 RESID 45 (G): CA 44.395 44.395 46.256 -1.861 RESID 45 (G): H 7.762 7.762 8.157 -0.395 RESID 46 (R): N 123.780 123.780 121.664 2.116 RESID 46 (R): HA 3.902 3.902 4.058 -0.156 RESID 46 (R): C 175.910 175.910 178.084 -2.174 RESID 46 (R): CA 56.375 56.375 58.308 -1.933 RESID 46 (R): CB 28.851 28.851 30.158 -1.307 RESID 46 (R): H 8.381 8.381 7.759 0.622 RESID 47 (G): N 107.330 107.330 107.300 0.030 RESID 47 (G): C 173.406 173.406 175.885 -2.479 RESID 47 (G): CA 45.429 45.429 46.872 -1.443 RESID 47 (G): H 8.782 8.782 7.873 0.909 RESID 48 (S): N 116.214 116.214 117.807 -1.593 RESID 48 (S): HA 4.200 4.200 4.148 0.052 RESID 48 (S): C 174.824 174.824 176.925 -2.101 RESID 48 (S): CA 58.531 58.531 61.809 -3.278 RESID 48 (S): CB 59.837 59.837 62.998 -3.161 RESID 48 (S): H 7.737 7.737 7.725 0.012 RESID 49 (T): N 118.158 118.158 117.729 0.429 RESID 49 (T): HA 3.885 3.885 3.974 -0.089 RESID 49 (T): C 173.322 173.322 176.223 -2.901 RESID 49 (T): CA 63.385 63.385 65.483 -2.098 RESID 49 (T): CB 65.997 65.997 68.871 -2.874 RESID 49 (T): H 7.784 7.784 7.421 0.363 RESID 50 (L): N 118.727 118.727 120.079 -1.352 RESID 50 (L): HA 4.050 4.050 4.339 -0.289 RESID 50 (L): C 174.153 174.153 177.574 -3.421 RESID 50 (L): CA 52.580 52.580 54.965 -2.385 RESID 50 (L): CB 39.994 39.994 41.970 -1.976 RESID 50 (L): H 7.734 7.734 7.589 0.145 RESID 51 (G): N 108.894 108.894 108.349 0.545 RESID 51 (G): C 171.597 171.597 173.936 -2.339 RESID 51 (G): CA 43.400 43.400 45.629 -2.229 RESID 51 (G): H 7.698 7.698 7.787 -0.089 RESID 52 (L): N 119.252 119.252 120.011 -0.759 RESID 52 (L): HA 4.638 4.638 4.576 0.062 RESID 52 (L): C 172.244 172.244 176.306 -4.062 RESID 52 (L): CA 50.261 50.261 54.222 -3.961 RESID 52 (L): CB 42.411 42.411 44.560 -2.149 RESID 52 (L): H 7.661 7.661 7.651 0.010 RESID 53 (D): N 121.433 121.433 124.511 -3.078 RESID 53 (D): HA 4.658 4.658 4.698 -0.040 RESID 53 (D): C 174.204 174.204 177.302 -3.098 RESID 53 (D): CA 50.435 50.435 54.901 -4.466 RESID 53 (D): CB 40.206 40.206 41.703 -1.497 RESID 53 (D): H 8.127 8.127 8.548 -0.421 RESID 54 (I): N 125.804 125.804 127.920 -2.116 RESID 54 (I): HA 3.797 3.797 3.725 0.072 RESID 54 (I): C 176.613 176.613 177.022 -0.409 RESID 54 (I): CA 62.133 62.133 64.580 -2.447 RESID 54 (I): CB 35.036 35.036 38.575 -3.539 RESID 54 (I): H 8.788 8.788 8.838 -0.050 RESID 55 (E): N 125.797 125.797 118.723 7.074 RESID 55 (E): HA 4.009 4.009 3.940 0.069 RESID 55 (E): C 176.730 176.730 178.553 -1.823 RESID 55 (E): CA 57.998 57.998 59.990 -1.992 RESID 55 (E): CB 25.895 25.895 28.688 -2.793 RESID 55 (E): H 8.945 8.945 8.736 0.209 RESID 56 (T): N 117.286 117.286 114.492 2.794 RESID 56 (T): HA 3.817 3.817 4.166 -0.349 RESID 56 (T): C 174.617 174.617 176.098 -1.481 RESID 56 (T): CA 63.766 63.766 64.696 -0.930 RESID 56 (T): CB 65.452 65.452 68.579 -3.127 RESID 56 (T): H 8.240 8.240 7.857 0.383 RESID 57 (A): N 125.072 125.072 123.794 1.278 RESID 57 (A): HA 4.230 4.230 4.122 0.108 RESID 57 (A): C 176.346 176.346 179.180 -2.834 RESID 57 (A): CA 52.650 52.650 55.334 -2.684 RESID 57 (A): CB 17.400 17.400 18.244 -0.844 RESID 57 (A): H 8.121 8.121 8.580 -0.459 RESID 58 (T): N 115.752 115.752 116.516 -0.764 RESID 58 (T): HA 3.632 3.632 4.004 -0.372 RESID 58 (T): C 172.862 172.862 176.893 -4.031 RESID 58 (T): CA 65.100 65.100 67.514 -2.414 RESID 58 (T): CB 66.100 66.100 68.770 -2.670 RESID 58 (T): H 8.381 8.381 8.037 0.344 RESID 59 (R): N 120.537 120.537 120.713 -0.176 RESID 59 (R): HA 3.911 3.911 3.981 -0.070 RESID 59 (R): C 176.099 176.099 178.546 -2.447 RESID 59 (R): CA 56.616 56.616 59.331 -2.715 RESID 59 (R): CB 27.022 27.022 29.950 -2.928 RESID 59 (R): H 7.245 7.245 7.506 -0.261 RESID 60 (A): N 121.996 121.996 121.851 0.145 RESID 60 (A): HA 4.120 4.120 4.209 -0.089 RESID 60 (A): C 178.745 178.745 179.671 -0.926 RESID 60 (A): CA 52.000 52.000 54.591 -2.591 RESID 60 (A): CB 15.824 15.824 18.561 -2.737 RESID 60 (A): H 7.489 7.489 7.762 -0.273 RESID 61 (G): N 108.024 108.024 105.606 2.418 RESID 61 (G): C 171.515 171.515 175.520 -4.005 RESID 61 (G): CA 43.797 43.797 45.859 -2.062 RESID 61 (G): H 8.721 8.721 8.302 0.419 RESID 62 (K): N 123.393 123.393 121.486 1.907 RESID 62 (K): HA 1.780 1.780 2.582 -0.802 RESID 62 (K): C 174.612 174.612 178.186 -3.574 RESID 62 (K): CA 56.683 56.683 59.046 -2.363 RESID 62 (K): CB 29.920 29.920 31.952 -2.032 RESID 62 (K): H 7.683 7.683 8.130 -0.447 RESID 63 (Q): N 114.582 114.582 116.449 -1.867 RESID 63 (Q): HA 3.920 3.920 3.986 -0.066 RESID 63 (Q): C 176.294 176.294 178.698 -2.404 RESID 63 (Q): CA 55.604 55.604 58.397 -2.793 RESID 63 (Q): CB 25.557 25.557 28.734 -3.177 RESID 63 (Q): H 6.637 6.637 7.425 -0.788 RESID 64 (I): N 119.051 119.051 117.146 1.905 RESID 64 (I): HA 3.571 3.571 3.857 -0.286 RESID 64 (I): C 175.402 175.402 176.848 -1.446 RESID 64 (I): CA 62.529 62.529 63.591 -1.062 RESID 64 (I): CB 36.198 36.198 37.842 -1.644 RESID 64 (I): H 7.092 7.092 7.290 -0.198 RESID 65 (V): N 118.800 118.800 120.342 -1.542 RESID 65 (V): HA 3.386 3.386 3.929 -0.543 RESID 65 (V): C 174.546 174.546 177.508 -2.962 RESID 65 (V): CA 64.500 64.500 63.889 0.611 RESID 65 (V): CB 28.300 28.300 31.986 -3.686 RESID 65 (V): H 8.103 8.103 7.244 0.859 RESID 66 (E): N 118.966 118.966 119.958 -0.992 RESID 66 (E): HA 3.810 3.810 4.004 -0.194 RESID 66 (E): C 176.292 176.292 179.248 -2.956 RESID 66 (E): CA 57.618 57.618 59.749 -2.131 RESID 66 (E): CB 26.391 26.391 29.699 -3.308 RESID 66 (E): H 8.654 8.654 7.827 0.827 RESID 67 (R): N 118.499 118.499 118.025 0.474 RESID 67 (R): HA 3.990 3.990 4.011 -0.021 RESID 67 (R): C 176.039 176.039 178.918 -2.879 RESID 67 (R): CA 56.996 56.996 58.819 -1.823 RESID 67 (R): CB 26.783 26.783 29.854 -3.071 RESID 67 (R): H 7.270 7.270 8.274 -1.004 RESID 68 (I): N 120.031 120.031 117.726 2.305 RESID 68 (I): HA 3.721 3.721 3.808 -0.087 RESID 68 (I): C 176.061 176.061 176.255 -0.194 RESID 68 (I): CA 61.970 61.970 63.847 -1.877 RESID 68 (I): CB 35.254 35.254 37.932 -2.678 RESID 68 (I): H 7.569 7.569 7.838 -0.269 RESID 69 (L): N 118.859 118.859 117.391 1.468 RESID 69 (L): HA 4.127 4.127 4.452 -0.325 RESID 69 (L): C 176.859 176.859 178.696 -1.837 RESID 69 (L): CA 54.525 54.525 56.486 -1.961 RESID 69 (L): CB 38.150 38.150 42.571 -4.421 RESID 69 (L): H 8.305 8.305 7.291 1.014 RESID 70 (K): N 119.685 119.685 118.776 0.909 RESID 70 (K): HA 4.098 4.098 4.159 -0.061 RESID 70 (K): C 175.484 175.484 178.367 -2.883 RESID 70 (K): CA 55.580 55.580 58.502 -2.922 RESID 70 (K): CB 29.700 29.700 32.394 -2.694 RESID 70 (K): H 7.748 7.748 7.393 0.355 RESID 71 (E): N 118.055 118.055 118.336 -0.281 RESID 71 (E): HA 4.175 4.175 4.339 -0.164 RESID 71 (E): C 174.094 174.094 176.860 -2.766 RESID 71 (E): CA 54.411 54.411 57.366 -2.955 RESID 71 (E): CB 27.038 27.038 29.393 -2.355 RESID 71 (E): H 7.644 7.644 7.952 -0.308 RESID 72 (E): N 118.922 118.922 118.103 0.819 RESID 72 (E): HA 4.164 4.164 4.373 -0.209 RESID 72 (E): C 172.677 172.677 176.468 -3.791 RESID 72 (E): CA 53.047 53.047 57.042 -3.995 RESID 72 (E): CB 25.297 25.297 30.277 -4.980 RESID 72 (E): H 7.603 7.603 8.417 -0.814 N HA C CA CB H RESID 3 (S): 3.195 -0.205 -2.291 -2.249 -2.799 0.444 RESID 4 (N): 2.838 -0.067 -0.524 -3.534 -4.739 0.182 RESID 5 (T): 6.638 0.058 -0.913 -1.486 -2.813 0.714 RESID 6 (V): 4.679 -0.705 -2.789 0.559 -3.189 -0.153 RESID 7 (S): -0.346 -0.016 -3.578 -2.496 -2.525 0.407 RESID 8 (S): -0.268 -0.602 -4.514 -0.894 -2.459 0.372 RESID 9 (F): -2.332 -0.098 -2.047 -1.827 -3.147 0.049 RESID 10 (Q): 0.077 -0.309 -2.407 -2.537 -5.147 0.079 RESID 11 (V): 0.579 -0.479 -3.025 -1.685 -3.341 -0.050 RESID 12 (D): 0.162 -0.066 -0.578 -2.432 -3.252 0.309 RESID 13 (C): 0.911 -0.195 -1.867 -0.518 -2.850 0.579 RESID 14 (F): -1.785 0.148 -2.670 -1.454 -2.992 0.659 RESID 15 (L): -1.439 -0.090 -2.503 -3.354 -5.164 0.562 RESID 16 (W): 1.488 -0.592 -3.953 1.668 -3.525 -0.336 RESID 17 (H): -0.567 -0.269 -2.927 -1.817 -4.756 0.142 RESID 18 (V): 0.106 -0.641 -3.482 -1.132 -2.944 -0.015 RESID 19 (R): -0.332 -0.501 -3.788 -1.708 -1.991 -0.216 RESID 20 (K): 2.847 -0.399 -3.653 -2.460 -3.530 0.715 RESID 21 (R): 0.836 -0.179 -0.744 -3.369 -4.168 0.370 RESID 22 (F): 1.285 -0.430 -2.603 -2.295 -3.764 0.246 RESID 23 (A): 1.490 -0.398 -0.226 -3.182 -2.363 0.388 RESID 24 (D): 3.851 -0.184 -2.342 -2.625 -3.763 0.891 RESID 25 (Q): 1.456 -0.190 -3.488 -2.156 -4.449 -0.154 RESID 26 (E): -5.124 -0.052 -2.197 -2.384 -4.946 0.172 RESID 27 (L): -5.233 -0.070 -3.401 -3.666 -1.453 -1.671 RESID 28 (G): -9.052 ----- -0.867 -2.542 ----- -0.399 RESID 29 (D): 2.998 -0.084 -5.754 -4.638 -3.252 -0.764 RESID 30 (A): -3.720 -0.003 ----- -0.784 -4.410 -0.105 RESID 31 (P): ----- -0.146 -2.507 -1.439 -2.993 ----- RESID 32 (F): 0.588 -0.410 -0.387 -2.616 -2.484 0.252 RESID 33 (L): 1.961 0.096 -2.571 -3.008 -2.366 0.589 RESID 34 (D): 2.328 0.088 -2.697 -3.127 -2.251 0.618 RESID 35 (R): -0.588 -0.177 -3.137 -1.815 -2.733 0.282 RESID 36 (L): 1.103 -0.441 -1.457 -2.189 -1.191 -0.720 RESID 37 (R): 2.248 0.238 -4.281 -2.853 -1.926 0.276 RESID 38 (R): 3.088 -0.071 -1.027 -1.978 -2.626 0.705 RESID 39 (D): 2.044 0.052 -3.037 -2.988 -3.987 1.120 RESID 40 (Q): 1.215 -1.512 -3.240 -2.852 -3.907 -0.245 RESID 41 (K): -1.527 -0.225 -2.188 -2.606 -2.599 -0.624 RESID 42 (S): -0.542 -0.025 -1.145 -2.947 -3.283 0.230 RESID 43 (L): 1.311 -0.081 -2.818 -1.889 -2.830 0.363 RESID 44 (R): 0.595 -0.127 -1.823 -2.774 -3.650 -0.194 RESID 45 (G): 1.089 ----- -1.811 -1.861 ----- -0.395 RESID 46 (R): 2.116 -0.156 -2.174 -1.933 -1.307 0.622 RESID 47 (G): 0.030 ----- -2.479 -1.443 ----- 0.909 RESID 48 (S): -1.593 0.052 -2.101 -3.278 -3.161 0.012 RESID 49 (T): 0.429 -0.089 -2.901 -2.098 -2.874 0.363 RESID 50 (L): -1.352 -0.289 -3.421 -2.385 -1.976 0.145 RESID 51 (G): 0.545 ----- -2.339 -2.229 ----- -0.089 RESID 52 (L): -0.759 0.062 -4.062 -3.961 -2.149 0.010 RESID 53 (D): -3.078 -0.040 -3.098 -4.466 -1.497 -0.421 RESID 54 (I): -2.116 0.072 -0.409 -2.447 -3.539 -0.050 RESID 55 (E): 7.074 0.069 -1.823 -1.992 -2.793 0.209 RESID 56 (T): 2.794 -0.349 -1.481 -0.930 -3.127 0.383 RESID 57 (A): 1.278 0.108 -2.834 -2.684 -0.844 -0.459 RESID 58 (T): -0.764 -0.372 -4.031 -2.414 -2.670 0.344 RESID 59 (R): -0.176 -0.070 -2.447 -2.715 -2.928 -0.261 RESID 60 (A): 0.145 -0.089 -0.926 -2.591 -2.737 -0.273 RESID 61 (G): 2.418 ----- -4.005 -2.062 ----- 0.419 RESID 62 (K): 1.907 -0.802 -3.574 -2.363 -2.032 -0.447 RESID 63 (Q): -1.867 -0.066 -2.404 -2.793 -3.177 -0.788 RESID 64 (I): 1.905 -0.286 -1.446 -1.062 -1.644 -0.198 RESID 65 (V): -1.542 -0.543 -2.962 0.611 -3.686 0.859 RESID 66 (E): -0.992 -0.194 -2.956 -2.131 -3.308 0.827 RESID 67 (R): 0.474 -0.021 -2.879 -1.823 -3.071 -1.004 RESID 68 (I): 2.305 -0.087 -0.194 -1.877 -2.678 -0.269 RESID 69 (L): 1.468 -0.325 -1.837 -1.961 -4.421 1.014 RESID 70 (K): 0.909 -0.061 -2.883 -2.922 -2.694 0.355 RESID 71 (E): -0.281 -0.164 -2.766 -2.955 -2.355 -0.308 RESID 72 (E): 0.819 -0.209 -3.791 -3.995 -4.980 -0.814 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 69 Average Difference: -0.467 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 76 Average Difference: 0.184 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.726 ppm Count: 70 Average Difference: 2.483 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 2.480 ppm Count: 71 Average Difference: 2.247 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 3.196 ppm Count: 66 Average Difference: 3.047 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 69 Average Difference: -0.098 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.924 -0.221 RESID 2 (D): C 173.678 173.678 176.660 -2.982 RESID 2 (D): CA 51.357 51.357 54.039 -2.682 RESID 2 (D): CB 39.114 39.114 42.725 -3.611 RESID 3 (S): N 118.993 118.993 118.705 0.288 RESID 3 (S): HA 4.237 4.237 4.015 0.222 RESID 3 (S): C 173.240 173.240 175.089 -1.849 RESID 3 (S): CA 57.300 57.300 61.366 -4.066 RESID 3 (S): CB 60.653 60.653 62.335 -1.682 RESID 3 (S): H 8.745 8.745 8.941 -0.196 RESID 4 (N): N 122.369 122.369 120.129 2.240 RESID 4 (N): HA 4.576 4.576 4.867 -0.291 RESID 4 (N): C 176.101 176.101 176.612 -0.511 RESID 4 (N): CA 52.488 52.488 55.522 -3.034 RESID 4 (N): CB 33.507 33.507 39.039 -5.532 RESID 4 (N): H 8.865 8.865 8.181 0.684 RESID 5 (T): N 122.349 122.349 113.694 8.655 RESID 5 (T): HA 4.330 4.330 4.330 0.000 RESID 5 (T): C 174.576 174.576 174.901 -0.325 RESID 5 (T): CA 63.330 63.330 64.134 -0.804 RESID 5 (T): CB 66.155 66.155 68.956 -2.801 RESID 5 (T): H 8.200 8.200 8.036 0.164 RESID 6 (V): N 124.255 124.255 119.481 4.774 RESID 6 (V): HA 3.480 3.480 4.186 -0.706 RESID 6 (V): C 174.988 174.988 177.082 -2.094 RESID 6 (V): CA 64.919 64.919 63.588 1.331 RESID 6 (V): CB 28.699 28.699 31.877 -3.178 RESID 6 (V): H 7.590 7.590 7.668 -0.078 RESID 7 (S): N 116.402 116.402 117.421 -1.019 RESID 7 (S): HA 4.459 4.459 4.320 0.139 RESID 7 (S): C 173.494 173.494 176.831 -3.337 RESID 7 (S): CA 59.174 59.174 61.950 -2.776 RESID 7 (S): CB 60.020 60.020 62.855 -2.835 RESID 7 (S): H 8.721 8.721 8.050 0.671 RESID 8 (S): N 116.463 116.463 116.760 -0.297 RESID 8 (S): HA 3.745 3.745 4.388 -0.643 RESID 8 (S): C 171.540 171.540 175.891 -4.351 RESID 8 (S): CA 60.322 60.322 60.889 -0.567 RESID 8 (S): CB 60.785 60.785 63.129 -2.344 RESID 8 (S): H 8.213 8.213 7.836 0.377 RESID 9 (F): N 121.530 121.530 123.285 -1.755 RESID 9 (F): HA 4.405 4.405 4.549 -0.144 RESID 9 (F): C 174.481 174.481 176.679 -2.198 RESID 9 (F): CA 58.488 58.488 60.247 -1.759 RESID 9 (F): CB 36.397 36.397 39.606 -3.209 RESID 9 (F): H 7.387 7.387 7.337 0.050 RESID 10 (Q): N 119.460 119.460 119.268 0.192 RESID 10 (Q): HA 3.516 3.516 3.832 -0.316 RESID 10 (Q): C 176.083 176.083 178.361 -2.278 RESID 10 (Q): CA 56.595 56.595 59.349 -2.754 RESID 10 (Q): CB 23.672 23.672 28.865 -5.193 RESID 10 (Q): H 8.335 8.335 8.177 0.158 RESID 11 (V): N 119.513 119.513 119.098 0.415 RESID 11 (V): HA 3.300 3.300 3.750 -0.450 RESID 11 (V): C 174.535 174.535 177.426 -2.891 RESID 11 (V): CA 65.180 65.180 66.959 -1.779 RESID 11 (V): CB 28.300 28.300 31.804 -3.504 RESID 11 (V): H 8.127 8.127 7.886 0.241 RESID 12 (D): N 120.959 120.959 120.898 0.061 RESID 12 (D): HA 4.414 4.414 4.481 -0.067 RESID 12 (D): C 177.940 177.940 178.514 -0.574 RESID 12 (D): CA 55.349 55.349 57.852 -2.503 RESID 12 (D): CB 37.275 37.275 40.607 -3.332 RESID 12 (D): H 8.116 8.116 7.683 0.433 RESID 13 (C): N 119.479 119.479 118.273 1.206 RESID 13 (C): HA 4.015 4.015 4.099 -0.084 RESID 13 (C): C 175.349 175.349 176.463 -1.114 RESID 13 (C): CA 62.384 62.384 63.556 -1.172 RESID 13 (C): CB 23.610 23.610 27.206 -3.596 RESID 13 (C): H 8.448 8.448 7.948 0.500 RESID 14 (F): N 121.085 121.085 121.252 -0.167 RESID 14 (F): HA 4.460 4.460 4.275 0.185 RESID 14 (F): C 174.143 174.143 176.880 -2.737 RESID 14 (F): CA 59.902 59.902 61.318 -1.416 RESID 14 (F): CB 35.907 35.907 39.016 -3.109 RESID 14 (F): H 8.244 8.244 7.469 0.775 RESID 15 (L): N 118.069 118.069 119.396 -1.327 RESID 15 (L): HA 3.735 3.735 3.732 0.003 RESID 15 (L): C 176.261 176.261 178.763 -2.502 RESID 15 (L): CA 55.494 55.494 58.975 -3.481 RESID 15 (L): CB 36.676 36.676 41.714 -5.038 RESID 15 (L): H 9.072 9.072 8.384 0.688 RESID 16 (W): N 120.587 120.587 119.450 1.137 RESID 16 (W): HA 3.660 3.660 4.277 -0.617 RESID 16 (W): C 173.925 173.925 178.037 -4.112 RESID 16 (W): CA 61.127 61.127 61.681 -0.554 RESID 16 (W): CB 26.247 26.247 29.721 -3.474 RESID 16 (W): H 8.142 8.142 8.409 -0.267 RESID 17 (H): N 117.927 117.927 118.400 -0.473 RESID 17 (H): HA 4.022 4.022 4.467 -0.445 RESID 17 (H): C 173.650 173.650 176.879 -3.229 RESID 17 (H): CA 57.350 57.350 59.303 -1.953 RESID 17 (H): CB 25.231 25.231 29.867 -4.636 RESID 17 (H): H 7.697 7.697 7.644 0.053 RESID 18 (V): N 118.787 118.787 119.552 -0.765 RESID 18 (V): HA 2.949 2.949 3.458 -0.509 RESID 18 (V): C 174.321 174.321 177.623 -3.302 RESID 18 (V): CA 64.400 64.400 66.042 -1.642 RESID 18 (V): CB 28.400 28.400 31.451 -3.051 RESID 18 (V): H 7.651 7.651 7.581 0.070 RESID 19 (R): N 118.108 118.108 118.428 -0.320 RESID 19 (R): HA 3.661 3.661 4.065 -0.404 RESID 19 (R): C 174.575 174.575 178.223 -3.648 RESID 19 (R): CA 57.558 57.558 59.155 -1.597 RESID 19 (R): CB 28.140 28.140 29.814 -1.674 RESID 19 (R): H 7.602 7.602 7.463 0.139 RESID 20 (K): N 121.889 121.889 119.307 2.582 RESID 20 (K): HA 3.530 3.530 4.068 -0.538 RESID 20 (K): C 174.970 174.970 178.784 -3.814 RESID 20 (K): CA 55.292 55.292 57.934 -2.642 RESID 20 (K): CB 28.420 28.420 32.287 -3.867 RESID 20 (K): H 8.304 8.304 7.728 0.576 RESID 21 (R): N 118.825 118.825 118.298 0.527 RESID 21 (R): HA 3.915 3.915 4.129 -0.214 RESID 21 (R): C 176.513 176.513 177.270 -0.757 RESID 21 (R): CA 55.003 55.003 58.507 -3.504 RESID 21 (R): CB 26.002 26.002 30.275 -4.273 RESID 21 (R): H 7.772 7.772 7.525 0.247 RESID 22 (F): N 120.501 120.501 119.292 1.209 RESID 22 (F): HA 3.899 3.899 4.357 -0.458 RESID 22 (F): C 173.880 173.880 176.124 -2.244 RESID 22 (F): CA 58.542 58.542 60.054 -1.512 RESID 22 (F): CB 35.961 35.961 39.580 -3.619 RESID 22 (F): H 7.799 7.799 7.535 0.264 RESID 23 (A): N 123.040 123.040 121.605 1.435 RESID 23 (A): HA 3.720 3.720 4.068 -0.348 RESID 23 (A): C 179.545 179.545 179.900 -0.355 RESID 23 (A): CA 51.750 51.750 54.826 -3.076 RESID 23 (A): CB 15.970 15.970 18.352 -2.382 RESID 23 (A): H 8.627 8.627 8.160 0.467 RESID 24 (D): N 121.514 121.514 117.670 3.844 RESID 24 (D): HA 4.323 4.323 4.519 -0.196 RESID 24 (D): C 175.020 175.020 177.181 -2.161 RESID 24 (D): CA 53.645 53.645 56.314 -2.669 RESID 24 (D): CB 37.158 37.158 40.775 -3.617 RESID 24 (D): H 8.846 8.846 7.905 0.941 RESID 25 (Q): N 118.127 118.127 117.398 0.729 RESID 25 (Q): HA 4.159 4.159 4.321 -0.162 RESID 25 (Q): C 171.680 171.680 174.830 -3.150 RESID 25 (Q): CA 53.101 53.101 55.561 -2.460 RESID 25 (Q): CB 25.351 25.351 29.968 -4.617 RESID 25 (Q): H 7.192 7.192 7.405 -0.213 RESID 26 (E): N 112.361 112.361 117.516 -5.155 RESID 26 (E): HA 3.906 3.906 3.876 0.030 RESID 26 (E): C 173.060 173.060 174.649 -1.589 RESID 26 (E): CA 54.352 54.352 56.979 -2.627 RESID 26 (E): CB 22.759 22.759 27.938 -5.179 RESID 26 (E): H 7.975 7.975 7.715 0.260 RESID 27 (L): N 115.873 115.873 121.347 -5.474 RESID 27 (L): HA 4.043 4.043 4.220 -0.177 RESID 27 (L): C 172.610 172.610 176.570 -3.960 RESID 27 (L): CA 50.921 50.921 54.094 -3.173 RESID 27 (L): CB 40.359 40.359 41.277 -0.918 RESID 27 (L): H 5.781 5.781 7.421 -1.640 RESID 28 (G): N 103.011 103.011 112.931 -9.920 RESID 28 (G): C 172.297 172.297 173.219 -0.922 RESID 28 (G): CA 41.348 41.348 44.092 -2.744 RESID 28 (G): H 7.785 7.785 8.179 -0.394 RESID 29 (D): N 122.671 122.671 119.537 3.134 RESID 29 (D): HA 4.720 4.720 4.777 -0.057 RESID 29 (D): C 172.137 172.137 177.883 -5.746 RESID 29 (D): CA 48.748 48.748 53.387 -4.639 RESID 29 (D): CB 38.519 38.519 41.728 -3.209 RESID 29 (D): H 7.515 7.515 8.272 -0.757 RESID 30 (A): N 119.757 119.757 123.158 -3.401 RESID 30 (A): HA 4.240 4.240 4.246 -0.006 RESID 30 (A): CA 54.400 54.400 55.107 -0.707 RESID 30 (A): CB 12.540 12.540 16.897 -4.357 RESID 30 (A): H 8.492 8.492 8.557 -0.065 RESID 31 (P): HA 4.361 4.361 4.512 -0.151 RESID 31 (P): C 175.699 175.699 178.003 -2.304 RESID 31 (P): CA 63.220 63.220 64.559 -1.339 RESID 31 (P): CB 28.336 28.336 31.368 -3.032 RESID 32 (F): N 119.824 119.824 118.326 1.498 RESID 32 (F): HA 3.885 3.885 4.270 -0.385 RESID 32 (F): C 176.949 176.949 177.216 -0.267 RESID 32 (F): CA 59.685 59.685 61.846 -2.161 RESID 32 (F): CB 36.778 36.778 39.290 -2.512 RESID 32 (F): H 7.949 7.949 7.670 0.279 RESID 33 (L): N 121.755 121.755 119.497 2.258 RESID 33 (L): HA 4.063 4.063 3.985 0.078 RESID 33 (L): C 176.490 176.490 178.499 -2.009 RESID 33 (L): CA 54.968 54.968 58.162 -3.194 RESID 33 (L): CB 38.335 38.335 41.837 -3.502 RESID 33 (L): H 8.386 8.386 7.682 0.704 RESID 34 (D): N 121.771 121.771 119.843 1.928 RESID 34 (D): HA 4.399 4.399 4.323 0.076 RESID 34 (D): C 176.196 176.196 178.971 -2.775 RESID 34 (D): CA 54.871 54.871 58.012 -3.141 RESID 34 (D): CB 38.471 38.471 40.709 -2.238 RESID 34 (D): H 8.252 8.252 7.604 0.648 RESID 35 (R): N 119.119 119.119 119.178 -0.059 RESID 35 (R): HA 3.818 3.818 3.988 -0.170 RESID 35 (R): C 175.752 175.752 178.764 -3.012 RESID 35 (R): CA 57.302 57.302 59.144 -1.842 RESID 35 (R): CB 27.486 27.486 30.193 -2.707 RESID 35 (R): H 8.197 8.197 7.876 0.321 RESID 36 (L): N 120.940 120.940 120.066 0.874 RESID 36 (L): HA 3.872 3.872 4.112 -0.240 RESID 36 (L): C 177.676 177.676 178.993 -1.317 RESID 36 (L): CA 55.818 55.818 58.321 -2.503 RESID 36 (L): CB 40.156 40.156 41.983 -1.827 RESID 36 (L): H 7.735 7.735 7.942 -0.207 RESID 37 (R): N 120.596 120.596 117.846 2.750 RESID 37 (R): HA 4.241 4.241 4.029 0.212 RESID 37 (R): C 174.571 174.571 178.900 -4.329 RESID 37 (R): CA 56.891 56.891 59.747 -2.856 RESID 37 (R): CB 27.936 27.936 29.859 -1.923 RESID 37 (R): H 8.006 8.006 7.662 0.344 RESID 38 (R): N 121.436 121.436 118.586 2.850 RESID 38 (R): HA 3.987 3.987 4.084 -0.097 RESID 38 (R): C 177.290 177.290 178.085 -0.795 RESID 38 (R): CA 57.131 57.131 59.170 -2.039 RESID 38 (R): CB 27.450 27.450 30.153 -2.703 RESID 38 (R): H 8.307 8.307 7.574 0.733 RESID 39 (D): N 120.034 120.034 117.787 2.247 RESID 39 (D): HA 4.529 4.529 4.692 -0.163 RESID 39 (D): C 174.864 174.864 177.957 -3.093 RESID 39 (D): CA 53.700 53.700 56.650 -2.950 RESID 39 (D): CB 37.158 37.158 42.053 -4.895 RESID 39 (D): H 8.737 8.737 7.678 1.059 RESID 40 (Q): N 121.853 121.853 119.519 2.334 RESID 40 (Q): HA 2.999 2.999 3.322 -0.323 RESID 40 (Q): C 175.010 175.010 177.806 -2.796 RESID 40 (Q): CA 56.747 56.747 58.609 -1.862 RESID 40 (Q): CB 25.196 25.196 28.157 -2.962 RESID 40 (Q): H 7.954 7.954 8.240 -0.286 RESID 41 (K): N 117.346 117.346 119.947 -2.601 RESID 41 (K): HA 3.914 3.914 4.041 -0.127 RESID 41 (K): C 177.117 177.117 179.339 -2.222 RESID 41 (K): CA 56.689 56.689 59.066 -2.377 RESID 41 (K): CB 29.446 29.446 31.939 -2.493 RESID 41 (K): H 7.014 7.014 7.520 -0.506 RESID 42 (S): N 115.844 115.844 116.325 -0.481 RESID 42 (S): HA 4.262 4.262 4.284 -0.022 RESID 42 (S): C 175.262 175.262 176.307 -1.045 RESID 42 (S): CA 58.256 58.256 61.038 -2.781 RESID 42 (S): CB 59.683 59.683 62.906 -3.223 RESID 42 (S): H 7.875 7.875 7.579 0.296 RESID 43 (L): N 123.254 123.254 122.224 1.030 RESID 43 (L): HA 4.082 4.082 4.117 -0.035 RESID 43 (L): C 176.505 176.505 179.216 -2.711 RESID 43 (L): CA 55.621 55.621 57.452 -1.831 RESID 43 (L): CB 38.460 38.460 41.190 -2.729 RESID 43 (L): H 8.736 8.736 8.264 0.472 RESID 44 (R): N 118.877 118.877 117.843 1.034 RESID 44 (R): HA 4.011 4.011 4.035 -0.024 RESID 44 (R): C 177.379 177.379 179.051 -1.672 RESID 44 (R): CA 56.911 56.911 59.516 -2.605 RESID 44 (R): CB 26.602 26.602 30.106 -3.504 RESID 44 (R): H 7.686 7.686 7.907 -0.221 RESID 45 (G): N 107.372 107.372 106.110 1.262 RESID 45 (G): C 173.935 173.935 175.797 -1.862 RESID 45 (G): CA 44.395 44.395 46.327 -1.932 RESID 45 (G): H 7.762 7.762 7.963 -0.201 RESID 46 (R): N 123.780 123.780 121.598 2.182 RESID 46 (R): HA 3.902 3.902 4.050 -0.148 RESID 46 (R): C 175.910 175.910 178.087 -2.177 RESID 46 (R): CA 56.375 56.375 58.349 -1.974 RESID 46 (R): CB 28.851 28.851 30.147 -1.296 RESID 46 (R): H 8.381 8.381 7.639 0.742 RESID 47 (G): N 107.330 107.330 107.180 0.150 RESID 47 (G): C 173.406 173.406 175.745 -2.339 RESID 47 (G): CA 45.429 45.429 46.730 -1.301 RESID 47 (G): H 8.782 8.782 7.769 1.013 RESID 48 (S): N 116.214 116.214 117.238 -1.024 RESID 48 (S): HA 4.200 4.200 4.103 0.097 RESID 48 (S): C 174.824 174.824 176.960 -2.136 RESID 48 (S): CA 58.531 58.531 61.675 -3.144 RESID 48 (S): CB 59.837 59.837 63.055 -3.218 RESID 48 (S): H 7.737 7.737 7.609 0.128 RESID 49 (T): N 118.158 118.158 117.414 0.744 RESID 49 (T): HA 3.885 3.885 3.985 -0.100 RESID 49 (T): C 173.322 173.322 175.992 -2.670 RESID 49 (T): CA 63.385 63.385 64.972 -1.587 RESID 49 (T): CB 65.997 65.997 68.792 -2.795 RESID 49 (T): H 7.784 7.784 7.383 0.402 RESID 50 (L): N 118.727 118.727 120.231 -1.504 RESID 50 (L): HA 4.050 4.050 4.368 -0.318 RESID 50 (L): C 174.153 174.153 177.673 -3.520 RESID 50 (L): CA 52.580 52.580 54.945 -2.365 RESID 50 (L): CB 39.994 39.994 42.119 -2.125 RESID 50 (L): H 7.734 7.734 7.500 0.234 RESID 51 (G): N 108.894 108.894 108.397 0.497 RESID 51 (G): C 171.597 171.597 173.895 -2.298 RESID 51 (G): CA 43.400 43.400 45.616 -2.216 RESID 51 (G): H 7.698 7.698 7.786 -0.088 RESID 52 (L): N 119.252 119.252 120.151 -0.899 RESID 52 (L): HA 4.638 4.638 4.569 0.069 RESID 52 (L): C 172.244 172.244 176.433 -4.189 RESID 52 (L): CA 50.261 50.261 54.135 -3.874 RESID 52 (L): CB 42.411 42.411 44.351 -1.940 RESID 52 (L): H 7.661 7.661 7.645 0.016 RESID 53 (D): N 121.433 121.433 124.653 -3.220 RESID 53 (D): HA 4.658 4.658 4.697 -0.039 RESID 53 (D): C 174.204 174.204 177.253 -3.049 RESID 53 (D): CA 50.435 50.435 55.034 -4.599 RESID 53 (D): CB 40.206 40.206 41.953 -1.747 RESID 53 (D): H 8.127 8.127 8.579 -0.452 RESID 54 (I): N 125.804 125.804 127.761 -1.957 RESID 54 (I): HA 3.797 3.797 3.703 0.094 RESID 54 (I): C 176.613 176.613 177.125 -0.512 RESID 54 (I): CA 62.133 62.133 64.490 -2.357 RESID 54 (I): CB 35.036 35.036 38.624 -3.588 RESID 54 (I): H 8.788 8.788 8.835 -0.047 RESID 55 (E): N 125.797 125.797 119.291 6.506 RESID 55 (E): HA 4.009 4.009 3.904 0.105 RESID 55 (E): C 176.730 176.730 178.635 -1.905 RESID 55 (E): CA 57.998 57.998 60.055 -2.057 RESID 55 (E): CB 25.895 25.895 28.896 -3.001 RESID 55 (E): H 8.945 8.945 8.731 0.214 RESID 56 (T): N 117.286 117.286 114.302 2.984 RESID 56 (T): HA 3.817 3.817 4.143 -0.326 RESID 56 (T): C 174.617 174.617 175.814 -1.197 RESID 56 (T): CA 63.766 63.766 64.944 -1.178 RESID 56 (T): CB 65.452 65.452 68.652 -3.200 RESID 56 (T): H 8.240 8.240 7.893 0.347 RESID 57 (A): N 125.072 125.072 123.548 1.524 RESID 57 (A): HA 4.230 4.230 4.131 0.099 RESID 57 (A): C 176.346 176.346 179.205 -2.859 RESID 57 (A): CA 52.650 52.650 55.191 -2.541 RESID 57 (A): CB 17.400 17.400 18.159 -0.759 RESID 57 (A): H 8.121 8.121 8.507 -0.386 RESID 58 (T): N 115.752 115.752 116.560 -0.808 RESID 58 (T): HA 3.632 3.632 4.018 -0.386 RESID 58 (T): C 172.862 172.862 176.838 -3.976 RESID 58 (T): CA 65.100 65.100 67.541 -2.441 RESID 58 (T): CB 66.100 66.100 68.769 -2.669 RESID 58 (T): H 8.381 8.381 7.952 0.429 RESID 59 (R): N 120.537 120.537 120.214 0.323 RESID 59 (R): HA 3.911 3.911 3.838 0.073 RESID 59 (R): C 176.099 176.099 178.502 -2.403 RESID 59 (R): CA 56.616 56.616 59.764 -3.148 RESID 59 (R): CB 27.022 27.022 29.916 -2.893 RESID 59 (R): H 7.245 7.245 7.599 -0.354 RESID 60 (A): N 121.996 121.996 121.085 0.911 RESID 60 (A): HA 4.120 4.120 4.132 -0.012 RESID 60 (A): C 178.745 178.745 179.805 -1.060 RESID 60 (A): CA 52.000 52.000 54.744 -2.744 RESID 60 (A): CB 15.824 15.824 18.336 -2.512 RESID 60 (A): H 7.489 7.489 7.723 -0.234 RESID 61 (G): N 108.024 108.024 105.479 2.545 RESID 61 (G): C 171.515 171.515 175.546 -4.031 RESID 61 (G): CA 43.797 43.797 45.814 -2.017 RESID 61 (G): H 8.721 8.721 8.182 0.539 RESID 62 (K): N 123.393 123.393 121.152 2.241 RESID 62 (K): HA 1.780 1.780 2.519 -0.739 RESID 62 (K): C 174.612 174.612 178.120 -3.508 RESID 62 (K): CA 56.683 56.683 58.829 -2.146 RESID 62 (K): CB 29.920 29.920 32.124 -2.204 RESID 62 (K): H 7.683 7.683 7.943 -0.260 RESID 63 (Q): N 114.582 114.582 116.433 -1.851 RESID 63 (Q): HA 3.920 3.920 3.995 -0.075 RESID 63 (Q): C 176.294 176.294 178.563 -2.269 RESID 63 (Q): CA 55.604 55.604 58.356 -2.752 RESID 63 (Q): CB 25.557 25.557 28.766 -3.209 RESID 63 (Q): H 6.637 6.637 7.400 -0.763 RESID 64 (I): N 119.051 119.051 116.632 2.419 RESID 64 (I): HA 3.571 3.571 3.844 -0.273 RESID 64 (I): C 175.402 175.402 177.014 -1.612 RESID 64 (I): CA 62.529 62.529 63.378 -0.849 RESID 64 (I): CB 36.198 36.198 37.698 -1.500 RESID 64 (I): H 7.092 7.092 7.239 -0.147 RESID 65 (V): N 118.800 118.800 119.624 -0.824 RESID 65 (V): HA 3.386 3.386 3.900 -0.514 RESID 65 (V): C 174.546 174.546 177.117 -2.571 RESID 65 (V): CA 64.500 64.500 64.326 0.174 RESID 65 (V): CB 28.300 28.300 31.834 -3.534 RESID 65 (V): H 8.103 8.103 7.210 0.893 RESID 66 (E): N 118.966 118.966 119.824 -0.858 RESID 66 (E): HA 3.810 3.810 4.052 -0.242 RESID 66 (E): C 176.292 176.292 179.452 -3.160 RESID 66 (E): CA 57.618 57.618 59.426 -1.808 RESID 66 (E): CB 26.391 26.391 29.687 -3.296 RESID 66 (E): H 8.654 8.654 7.672 0.982 RESID 67 (R): N 118.499 118.499 117.476 1.023 RESID 67 (R): HA 3.990 3.990 4.041 -0.051 RESID 67 (R): C 176.039 176.039 178.468 -2.429 RESID 67 (R): CA 56.996 56.996 58.877 -1.881 RESID 67 (R): CB 26.783 26.783 29.934 -3.151 RESID 67 (R): H 7.270 7.270 8.594 -1.324 RESID 68 (I): N 120.031 120.031 114.190 5.841 RESID 68 (I): HA 3.721 3.721 3.979 -0.258 RESID 68 (I): C 176.061 176.061 176.841 -0.780 RESID 68 (I): CA 61.970 61.970 63.667 -1.697 RESID 68 (I): CB 35.254 35.254 37.627 -2.373 RESID 68 (I): H 7.569 7.569 7.492 0.077 RESID 69 (L): N 118.859 118.859 122.130 -3.271 RESID 69 (L): HA 4.127 4.127 4.629 -0.502 RESID 69 (L): C 176.859 176.859 178.792 -1.933 RESID 69 (L): CA 54.525 54.525 57.287 -2.762 RESID 69 (L): CB 38.150 38.150 42.482 -4.332 RESID 69 (L): H 8.305 8.305 7.682 0.623 RESID 70 (K): N 119.685 119.685 118.740 0.945 RESID 70 (K): HA 4.098 4.098 4.182 -0.084 RESID 70 (K): C 175.484 175.484 177.827 -2.343 RESID 70 (K): CA 55.580 55.580 58.969 -3.389 RESID 70 (K): CB 29.700 29.700 32.395 -2.695 RESID 70 (K): H 7.748 7.748 7.606 0.142 RESID 71 (E): N 118.055 118.055 117.611 0.444 RESID 71 (E): HA 4.175 4.175 4.383 -0.208 RESID 71 (E): C 174.094 174.094 176.451 -2.357 RESID 71 (E): CA 54.411 54.411 57.184 -2.773 RESID 71 (E): CB 27.038 27.038 31.516 -4.478 RESID 71 (E): H 7.644 7.644 8.096 -0.452 RESID 72 (E): N 118.922 118.922 120.143 -1.221 RESID 72 (E): HA 4.164 4.164 4.626 -0.462 RESID 72 (E): C 172.677 172.677 174.994 -2.317 RESID 72 (E): CA 53.047 53.047 55.846 -2.799 RESID 72 (E): CB 25.297 25.297 32.391 -7.093 RESID 72 (E): H 7.603 7.603 7.943 -0.340 N HA C CA CB H RESID 3 (S): 0.288 0.222 -1.849 -4.066 -1.682 -0.196 RESID 4 (N): 2.240 -0.291 -0.511 -3.034 -5.532 0.684 RESID 5 (T): 8.655 0.000 -0.325 -0.804 -2.801 0.164 RESID 6 (V): 4.774 -0.706 -2.094 1.331 -3.178 -0.078 RESID 7 (S): -1.019 0.139 -3.337 -2.776 -2.835 0.671 RESID 8 (S): -0.297 -0.643 -4.351 -0.567 -2.344 0.377 RESID 9 (F): -1.755 -0.144 -2.198 -1.759 -3.209 0.050 RESID 10 (Q): 0.192 -0.316 -2.278 -2.754 -5.193 0.158 RESID 11 (V): 0.415 -0.450 -2.891 -1.779 -3.504 0.241 RESID 12 (D): 0.061 -0.067 -0.574 -2.503 -3.332 0.433 RESID 13 (C): 1.206 -0.084 -1.114 -1.172 -3.596 0.500 RESID 14 (F): -0.167 0.185 -2.737 -1.416 -3.109 0.775 RESID 15 (L): -1.327 0.003 -2.502 -3.481 -5.038 0.688 RESID 16 (W): 1.137 -0.617 -4.112 -0.554 -3.474 -0.267 RESID 17 (H): -0.473 -0.445 -3.229 -1.953 -4.636 0.053 RESID 18 (V): -0.765 -0.509 -3.302 -1.642 -3.051 0.070 RESID 19 (R): -0.320 -0.404 -3.648 -1.597 -1.674 0.139 RESID 20 (K): 2.582 -0.538 -3.814 -2.642 -3.867 0.576 RESID 21 (R): 0.527 -0.214 -0.757 -3.504 -4.273 0.247 RESID 22 (F): 1.209 -0.458 -2.244 -1.512 -3.619 0.264 RESID 23 (A): 1.435 -0.348 -0.355 -3.076 -2.382 0.467 RESID 24 (D): 3.844 -0.196 -2.161 -2.669 -3.617 0.941 RESID 25 (Q): 0.729 -0.162 -3.150 -2.460 -4.617 -0.213 RESID 26 (E): -5.155 0.030 -1.589 -2.627 -5.179 0.260 RESID 27 (L): -5.474 -0.177 -3.960 -3.173 -0.918 -1.640 RESID 28 (G): -9.920 ----- -0.922 -2.744 ----- -0.394 RESID 29 (D): 3.134 -0.057 -5.746 -4.639 -3.209 -0.757 RESID 30 (A): -3.401 -0.006 ----- -0.707 -4.357 -0.065 RESID 31 (P): ----- -0.151 -2.304 -1.339 -3.032 ----- RESID 32 (F): 1.498 -0.385 -0.267 -2.161 -2.512 0.279 RESID 33 (L): 2.258 0.078 -2.009 -3.194 -3.502 0.704 RESID 34 (D): 1.928 0.076 -2.775 -3.141 -2.238 0.648 RESID 35 (R): -0.059 -0.170 -3.012 -1.842 -2.707 0.321 RESID 36 (L): 0.874 -0.240 -1.317 -2.503 -1.827 -0.207 RESID 37 (R): 2.750 0.212 -4.329 -2.856 -1.923 0.344 RESID 38 (R): 2.850 -0.097 -0.795 -2.039 -2.703 0.733 RESID 39 (D): 2.247 -0.163 -3.093 -2.950 -4.895 1.059 RESID 40 (Q): 2.334 -0.323 -2.796 -1.862 -2.962 -0.286 RESID 41 (K): -2.601 -0.127 -2.222 -2.377 -2.493 -0.506 RESID 42 (S): -0.481 -0.022 -1.045 -2.781 -3.223 0.296 RESID 43 (L): 1.030 -0.035 -2.711 -1.831 -2.729 0.472 RESID 44 (R): 1.034 -0.024 -1.672 -2.605 -3.504 -0.221 RESID 45 (G): 1.262 ----- -1.862 -1.932 ----- -0.201 RESID 46 (R): 2.182 -0.148 -2.177 -1.974 -1.296 0.742 RESID 47 (G): 0.150 ----- -2.339 -1.301 ----- 1.013 RESID 48 (S): -1.024 0.097 -2.136 -3.144 -3.218 0.128 RESID 49 (T): 0.744 -0.100 -2.670 -1.587 -2.795 0.402 RESID 50 (L): -1.504 -0.318 -3.520 -2.365 -2.125 0.234 RESID 51 (G): 0.497 ----- -2.298 -2.216 ----- -0.088 RESID 52 (L): -0.899 0.069 -4.189 -3.874 -1.940 0.016 RESID 53 (D): -3.220 -0.039 -3.049 -4.599 -1.747 -0.452 RESID 54 (I): -1.957 0.094 -0.512 -2.357 -3.588 -0.047 RESID 55 (E): 6.506 0.105 -1.905 -2.057 -3.001 0.214 RESID 56 (T): 2.984 -0.326 -1.197 -1.178 -3.200 0.347 RESID 57 (A): 1.524 0.099 -2.859 -2.541 -0.759 -0.386 RESID 58 (T): -0.808 -0.386 -3.976 -2.441 -2.669 0.429 RESID 59 (R): 0.323 0.073 -2.403 -3.148 -2.893 -0.354 RESID 60 (A): 0.911 -0.012 -1.060 -2.744 -2.512 -0.234 RESID 61 (G): 2.545 ----- -4.031 -2.017 ----- 0.539 RESID 62 (K): 2.241 -0.739 -3.508 -2.146 -2.204 -0.260 RESID 63 (Q): -1.851 -0.075 -2.269 -2.752 -3.209 -0.763 RESID 64 (I): 2.419 -0.273 -1.612 -0.849 -1.500 -0.147 RESID 65 (V): -0.824 -0.514 -2.571 0.174 -3.534 0.893 RESID 66 (E): -0.858 -0.242 -3.160 -1.808 -3.296 0.982 RESID 67 (R): 1.023 -0.051 -2.429 -1.881 -3.151 -1.324 RESID 68 (I): 5.841 -0.258 -0.780 -1.697 -2.373 0.077 RESID 69 (L): -3.271 -0.502 -1.933 -2.762 -4.332 0.623 RESID 70 (K): 0.945 -0.084 -2.343 -3.389 -2.695 0.142 RESID 71 (E): 0.444 -0.208 -2.357 -2.773 -4.478 -0.452 RESID 72 (E): -1.221 -0.462 -2.317 -2.799 -7.093 -0.340 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 69 Average Difference: -0.480 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 76 Average Difference: 0.159 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.634 ppm Count: 70 Average Difference: 2.379 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 2.472 ppm Count: 71 Average Difference: 2.262 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 3.343 ppm Count: 66 Average Difference: 3.147 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 69 Average Difference: -0.138 +/- 0.517 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.891 -0.188 RESID 2 (D): C 173.678 173.678 175.080 -1.402 RESID 2 (D): CA 51.357 51.357 54.249 -2.892 RESID 2 (D): CB 39.114 39.114 42.334 -3.220 RESID 3 (S): N 118.993 118.993 119.005 -0.012 RESID 3 (S): HA 4.237 4.237 4.440 -0.203 RESID 3 (S): C 173.240 173.240 175.497 -2.257 RESID 3 (S): CA 57.300 57.300 60.166 -2.865 RESID 3 (S): CB 60.653 60.653 64.473 -3.820 RESID 3 (S): H 8.745 8.745 8.846 -0.101 RESID 4 (N): N 122.369 122.369 119.775 2.594 RESID 4 (N): HA 4.576 4.576 4.776 -0.200 RESID 4 (N): C 176.101 176.101 176.928 -0.827 RESID 4 (N): CA 52.488 52.488 55.680 -3.192 RESID 4 (N): CB 33.507 33.507 38.523 -5.016 RESID 4 (N): H 8.865 8.865 8.835 0.030 RESID 5 (T): N 122.349 122.349 116.054 6.295 RESID 5 (T): HA 4.330 4.330 4.293 0.037 RESID 5 (T): C 174.576 174.576 175.463 -0.887 RESID 5 (T): CA 63.330 63.330 65.061 -1.731 RESID 5 (T): CB 66.155 66.155 68.653 -2.498 RESID 5 (T): H 8.200 8.200 8.177 0.023 RESID 6 (V): N 124.255 124.255 119.394 4.861 RESID 6 (V): HA 3.480 3.480 3.983 -0.503 RESID 6 (V): C 174.988 174.988 177.481 -2.493 RESID 6 (V): CA 64.919 64.919 64.776 0.143 RESID 6 (V): CB 28.699 28.699 31.875 -3.176 RESID 6 (V): H 7.590 7.590 8.012 -0.422 RESID 7 (S): N 116.402 116.402 116.497 -0.095 RESID 7 (S): HA 4.459 4.459 4.237 0.222 RESID 7 (S): C 173.494 173.494 176.778 -3.284 RESID 7 (S): CA 59.174 59.174 62.430 -3.256 RESID 7 (S): CB 60.020 60.020 62.904 -2.884 RESID 7 (S): H 8.721 8.721 7.950 0.771 RESID 8 (S): N 116.463 116.463 117.146 -0.683 RESID 8 (S): HA 3.745 3.745 4.356 -0.611 RESID 8 (S): C 171.540 171.540 176.140 -4.600 RESID 8 (S): CA 60.322 60.322 61.197 -0.875 RESID 8 (S): CB 60.785 60.785 63.353 -2.568 RESID 8 (S): H 8.213 8.213 7.759 0.454 RESID 9 (F): N 121.530 121.530 123.645 -2.115 RESID 9 (F): HA 4.405 4.405 4.504 -0.099 RESID 9 (F): C 174.481 174.481 176.898 -2.417 RESID 9 (F): CA 58.488 58.488 60.415 -1.927 RESID 9 (F): CB 36.397 36.397 39.571 -3.174 RESID 9 (F): H 7.387 7.387 7.370 0.017 RESID 10 (Q): N 119.460 119.460 119.227 0.233 RESID 10 (Q): HA 3.516 3.516 3.852 -0.336 RESID 10 (Q): C 176.083 176.083 178.657 -2.574 RESID 10 (Q): CA 56.595 56.595 59.079 -2.484 RESID 10 (Q): CB 23.672 23.672 28.786 -5.114 RESID 10 (Q): H 8.335 8.335 8.326 0.009 RESID 11 (V): N 119.513 119.513 120.380 -0.867 RESID 11 (V): HA 3.300 3.300 3.861 -0.561 RESID 11 (V): C 174.535 174.535 177.098 -2.563 RESID 11 (V): CA 65.180 65.180 66.506 -1.326 RESID 11 (V): CB 28.300 28.300 31.371 -3.071 RESID 11 (V): H 8.127 8.127 8.019 0.108 RESID 12 (D): N 120.959 120.959 121.091 -0.132 RESID 12 (D): HA 4.414 4.414 4.477 -0.063 RESID 12 (D): C 177.940 177.940 178.531 -0.591 RESID 12 (D): CA 55.349 55.349 57.912 -2.563 RESID 12 (D): CB 37.275 37.275 40.731 -3.456 RESID 12 (D): H 8.116 8.116 7.709 0.407 RESID 13 (C): N 119.479 119.479 118.297 1.182 RESID 13 (C): HA 4.015 4.015 4.110 -0.095 RESID 13 (C): C 175.349 175.349 176.582 -1.233 RESID 13 (C): CA 62.384 62.384 63.847 -1.463 RESID 13 (C): CB 23.610 23.610 27.519 -3.909 RESID 13 (C): H 8.448 8.448 7.930 0.518 RESID 14 (F): N 121.085 121.085 121.397 -0.312 RESID 14 (F): HA 4.460 4.460 4.290 0.170 RESID 14 (F): C 174.143 174.143 176.977 -2.834 RESID 14 (F): CA 59.902 59.902 60.893 -0.991 RESID 14 (F): CB 35.907 35.907 38.978 -3.071 RESID 14 (F): H 8.244 8.244 7.665 0.579 RESID 15 (L): N 118.069 118.069 119.572 -1.503 RESID 15 (L): HA 3.735 3.735 3.761 -0.026 RESID 15 (L): C 176.261 176.261 178.732 -2.471 RESID 15 (L): CA 55.494 55.494 58.867 -3.373 RESID 15 (L): CB 36.676 36.676 41.659 -4.983 RESID 15 (L): H 9.072 9.072 8.308 0.764 RESID 16 (W): N 120.587 120.587 120.103 0.484 RESID 16 (W): HA 3.660 3.660 4.277 -0.617 RESID 16 (W): C 173.925 173.925 177.815 -3.890 RESID 16 (W): CA 61.127 61.127 61.517 -0.391 RESID 16 (W): CB 26.247 26.247 29.549 -3.302 RESID 16 (W): H 8.142 8.142 8.490 -0.348 RESID 17 (H): N 117.927 117.927 118.515 -0.588 RESID 17 (H): HA 4.022 4.022 4.082 -0.060 RESID 17 (H): C 173.650 173.650 176.827 -3.177 RESID 17 (H): CA 57.350 57.350 59.502 -2.152 RESID 17 (H): CB 25.231 25.231 29.818 -4.587 RESID 17 (H): H 7.697 7.697 7.568 0.129 RESID 18 (V): N 118.787 118.787 119.472 -0.685 RESID 18 (V): HA 2.949 2.949 3.443 -0.494 RESID 18 (V): C 174.321 174.321 177.633 -3.312 RESID 18 (V): CA 64.400 64.400 66.164 -1.764 RESID 18 (V): CB 28.400 28.400 31.321 -2.921 RESID 18 (V): H 7.651 7.651 7.704 -0.053 RESID 19 (R): N 118.108 118.108 118.615 -0.507 RESID 19 (R): HA 3.661 3.661 4.098 -0.437 RESID 19 (R): C 174.575 174.575 178.370 -3.795 RESID 19 (R): CA 57.558 57.558 59.316 -1.758 RESID 19 (R): CB 28.140 28.140 30.004 -1.864 RESID 19 (R): H 7.602 7.602 7.567 0.035 RESID 20 (K): N 121.889 121.889 119.001 2.888 RESID 20 (K): HA 3.530 3.530 3.957 -0.427 RESID 20 (K): C 174.970 174.970 178.842 -3.872 RESID 20 (K): CA 55.292 55.292 57.628 -2.336 RESID 20 (K): CB 28.420 28.420 31.751 -3.331 RESID 20 (K): H 8.304 8.304 7.754 0.550 RESID 21 (R): N 118.825 118.825 118.134 0.691 RESID 21 (R): HA 3.915 3.915 4.082 -0.167 RESID 21 (R): C 176.513 176.513 177.291 -0.778 RESID 21 (R): CA 55.003 55.003 58.423 -3.420 RESID 21 (R): CB 26.002 26.002 30.262 -4.260 RESID 21 (R): H 7.772 7.772 7.394 0.378 RESID 22 (F): N 120.501 120.501 119.529 0.972 RESID 22 (F): HA 3.899 3.899 4.336 -0.437 RESID 22 (F): C 173.880 173.880 176.132 -2.252 RESID 22 (F): CA 58.542 58.542 60.065 -1.523 RESID 22 (F): CB 35.961 35.961 39.554 -3.593 RESID 22 (F): H 7.799 7.799 7.485 0.314 RESID 23 (A): N 123.040 123.040 121.247 1.793 RESID 23 (A): HA 3.720 3.720 4.026 -0.306 RESID 23 (A): C 179.545 179.545 179.846 -0.301 RESID 23 (A): CA 51.750 51.750 54.827 -3.077 RESID 23 (A): CB 15.970 15.970 18.311 -2.341 RESID 23 (A): H 8.627 8.627 8.303 0.324 RESID 24 (D): N 121.514 121.514 117.559 3.955 RESID 24 (D): HA 4.323 4.323 4.492 -0.169 RESID 24 (D): C 175.020 175.020 177.122 -2.102 RESID 24 (D): CA 53.645 53.645 56.256 -2.611 RESID 24 (D): CB 37.158 37.158 40.728 -3.570 RESID 24 (D): H 8.846 8.846 7.890 0.956 RESID 25 (Q): N 118.127 118.127 117.318 0.809 RESID 25 (Q): HA 4.159 4.159 4.306 -0.147 RESID 25 (Q): C 171.680 171.680 174.795 -3.115 RESID 25 (Q): CA 53.101 53.101 55.580 -2.479 RESID 25 (Q): CB 25.351 25.351 30.026 -4.675 RESID 25 (Q): H 7.192 7.192 7.237 -0.045 RESID 26 (E): N 112.361 112.361 117.884 -5.523 RESID 26 (E): HA 3.906 3.906 3.874 0.032 RESID 26 (E): C 173.060 173.060 174.585 -1.525 RESID 26 (E): CA 54.352 54.352 56.881 -2.529 RESID 26 (E): CB 22.759 22.759 28.012 -5.253 RESID 26 (E): H 7.975 7.975 7.675 0.300 RESID 27 (L): N 115.873 115.873 121.722 -5.849 RESID 27 (L): HA 4.043 4.043 4.274 -0.231 RESID 27 (L): C 172.610 172.610 176.605 -3.995 RESID 27 (L): CA 50.921 50.921 53.947 -3.026 RESID 27 (L): CB 40.359 40.359 41.392 -1.033 RESID 27 (L): H 5.781 5.781 7.424 -1.643 RESID 28 (G): N 103.011 103.011 112.885 -9.874 RESID 28 (G): C 172.297 172.297 173.401 -1.104 RESID 28 (G): CA 41.348 41.348 44.130 -2.782 RESID 28 (G): H 7.785 7.785 8.200 -0.415 RESID 29 (D): N 122.671 122.671 119.732 2.939 RESID 29 (D): HA 4.720 4.720 4.815 -0.095 RESID 29 (D): C 172.137 172.137 177.684 -5.547 RESID 29 (D): CA 48.748 48.748 53.340 -4.592 RESID 29 (D): CB 38.519 38.519 42.132 -3.613 RESID 29 (D): H 7.515 7.515 8.372 -0.857 RESID 30 (A): N 119.757 119.757 123.301 -3.544 RESID 30 (A): HA 4.240 4.240 4.261 -0.021 RESID 30 (A): CA 54.400 54.400 55.240 -0.840 RESID 30 (A): CB 12.540 12.540 17.052 -4.512 RESID 30 (A): H 8.492 8.492 8.627 -0.135 RESID 31 (P): HA 4.361 4.361 4.502 -0.141 RESID 31 (P): C 175.699 175.699 177.977 -2.278 RESID 31 (P): CA 63.220 63.220 64.537 -1.317 RESID 31 (P): CB 28.336 28.336 31.328 -2.992 RESID 32 (F): N 119.824 119.824 118.276 1.548 RESID 32 (F): HA 3.885 3.885 4.300 -0.415 RESID 32 (F): C 176.949 176.949 177.227 -0.278 RESID 32 (F): CA 59.685 59.685 61.721 -2.036 RESID 32 (F): CB 36.778 36.778 39.360 -2.582 RESID 32 (F): H 7.949 7.949 7.671 0.278 RESID 33 (L): N 121.755 121.755 119.688 2.067 RESID 33 (L): HA 4.063 4.063 4.013 0.050 RESID 33 (L): C 176.490 176.490 178.236 -1.746 RESID 33 (L): CA 54.968 54.968 58.121 -3.153 RESID 33 (L): CB 38.335 38.335 41.898 -3.563 RESID 33 (L): H 8.386 8.386 7.755 0.631 RESID 34 (D): N 121.771 121.771 119.860 1.911 RESID 34 (D): HA 4.399 4.399 4.346 0.053 RESID 34 (D): C 176.196 176.196 179.047 -2.851 RESID 34 (D): CA 54.871 54.871 58.015 -3.144 RESID 34 (D): CB 38.471 38.471 40.724 -2.253 RESID 34 (D): H 8.252 8.252 7.599 0.653 RESID 35 (R): N 119.119 119.119 119.413 -0.294 RESID 35 (R): HA 3.818 3.818 3.941 -0.123 RESID 35 (R): C 175.752 175.752 178.428 -2.676 RESID 35 (R): CA 57.302 57.302 59.125 -1.823 RESID 35 (R): CB 27.486 27.486 30.247 -2.760 RESID 35 (R): H 8.197 8.197 7.872 0.325 RESID 36 (L): N 120.940 120.940 120.013 0.927 RESID 36 (L): HA 3.872 3.872 4.097 -0.225 RESID 36 (L): C 177.676 177.676 178.948 -1.272 RESID 36 (L): CA 55.818 55.818 58.245 -2.427 RESID 36 (L): CB 40.156 40.156 42.037 -1.881 RESID 36 (L): H 7.735 7.735 7.888 -0.153 RESID 37 (R): N 120.596 120.596 117.797 2.799 RESID 37 (R): HA 4.241 4.241 4.022 0.219 RESID 37 (R): C 174.571 174.571 178.876 -4.305 RESID 37 (R): CA 56.891 56.891 59.725 -2.834 RESID 37 (R): CB 27.936 27.936 29.856 -1.920 RESID 37 (R): H 8.006 8.006 7.645 0.361 RESID 38 (R): N 121.436 121.436 119.020 2.416 RESID 38 (R): HA 3.987 3.987 4.062 -0.075 RESID 38 (R): C 177.290 177.290 178.173 -0.883 RESID 38 (R): CA 57.131 57.131 59.060 -1.929 RESID 38 (R): CB 27.450 27.450 30.255 -2.805 RESID 38 (R): H 8.307 8.307 7.587 0.720 RESID 39 (D): N 120.034 120.034 117.588 2.446 RESID 39 (D): HA 4.529 4.529 4.634 -0.105 RESID 39 (D): C 174.864 174.864 178.039 -3.175 RESID 39 (D): CA 53.700 53.700 57.047 -3.347 RESID 39 (D): CB 37.158 37.158 41.498 -4.340 RESID 39 (D): H 8.737 8.737 7.693 1.044 RESID 40 (Q): N 121.853 121.853 119.367 2.486 RESID 40 (Q): HA 2.999 2.999 3.604 -0.605 RESID 40 (Q): C 175.010 175.010 177.880 -2.870 RESID 40 (Q): CA 56.747 56.747 58.732 -1.985 RESID 40 (Q): CB 25.196 25.196 28.416 -3.220 RESID 40 (Q): H 7.954 7.954 8.201 -0.247 RESID 41 (K): N 117.346 117.346 119.990 -2.644 RESID 41 (K): HA 3.914 3.914 4.043 -0.129 RESID 41 (K): C 177.117 177.117 179.291 -2.174 RESID 41 (K): CA 56.689 56.689 59.043 -2.354 RESID 41 (K): CB 29.446 29.446 31.906 -2.460 RESID 41 (K): H 7.014 7.014 7.553 -0.539 RESID 42 (S): N 115.844 115.844 116.354 -0.510 RESID 42 (S): HA 4.262 4.262 4.298 -0.036 RESID 42 (S): C 175.262 175.262 176.467 -1.205 RESID 42 (S): CA 58.256 58.256 61.168 -2.912 RESID 42 (S): CB 59.683 59.683 62.916 -3.233 RESID 42 (S): H 7.875 7.875 7.654 0.221 RESID 43 (L): N 123.254 123.254 122.711 0.543 RESID 43 (L): HA 4.082 4.082 4.065 0.017 RESID 43 (L): C 176.505 176.505 178.886 -2.381 RESID 43 (L): CA 55.621 55.621 58.394 -2.773 RESID 43 (L): CB 38.460 38.460 41.987 -3.527 RESID 43 (L): H 8.736 8.736 8.275 0.461 RESID 44 (R): N 118.877 118.877 117.762 1.115 RESID 44 (R): HA 4.011 4.011 4.013 -0.002 RESID 44 (R): C 177.379 177.379 178.983 -1.604 RESID 44 (R): CA 56.911 56.911 59.475 -2.564 RESID 44 (R): CB 26.602 26.602 30.056 -3.454 RESID 44 (R): H 7.686 7.686 7.876 -0.190 RESID 45 (G): N 107.372 107.372 106.098 1.274 RESID 45 (G): C 173.935 173.935 175.736 -1.801 RESID 45 (G): CA 44.395 44.395 46.357 -1.962 RESID 45 (G): H 7.762 7.762 8.035 -0.273 RESID 46 (R): N 123.780 123.780 121.731 2.049 RESID 46 (R): HA 3.902 3.902 4.288 -0.386 RESID 46 (R): C 175.910 175.910 179.219 -3.309 RESID 46 (R): CA 56.375 56.375 58.152 -1.777 RESID 46 (R): CB 28.851 28.851 30.196 -1.345 RESID 46 (R): H 8.381 8.381 7.570 0.811 RESID 47 (G): N 107.330 107.330 108.248 -0.918 RESID 47 (G): C 173.406 173.406 175.349 -1.943 RESID 47 (G): CA 45.429 45.429 46.849 -1.421 RESID 47 (G): H 8.782 8.782 7.811 0.971 RESID 48 (S): N 116.214 116.214 117.671 -1.457 RESID 48 (S): HA 4.200 4.200 4.066 0.134 RESID 48 (S): C 174.824 174.824 177.061 -2.237 RESID 48 (S): CA 58.531 58.531 61.786 -3.255 RESID 48 (S): CB 59.837 59.837 63.122 -3.285 RESID 48 (S): H 7.737 7.737 7.633 0.104 RESID 49 (T): N 118.158 118.158 117.711 0.447 RESID 49 (T): HA 3.885 3.885 3.945 -0.060 RESID 49 (T): C 173.322 173.322 176.155 -2.833 RESID 49 (T): CA 63.385 63.385 64.748 -1.363 RESID 49 (T): CB 65.997 65.997 68.784 -2.787 RESID 49 (T): H 7.784 7.784 7.451 0.333 RESID 50 (L): N 118.727 118.727 120.684 -1.957 RESID 50 (L): HA 4.050 4.050 4.282 -0.232 RESID 50 (L): C 174.153 174.153 177.520 -3.367 RESID 50 (L): CA 52.580 52.580 54.942 -2.362 RESID 50 (L): CB 39.994 39.994 42.297 -2.303 RESID 50 (L): H 7.734 7.734 7.695 0.039 RESID 51 (G): N 108.894 108.894 107.474 1.420 RESID 51 (G): C 171.597 171.597 174.130 -2.533 RESID 51 (G): CA 43.400 43.400 45.380 -1.980 RESID 51 (G): H 7.698 7.698 7.689 0.009 RESID 52 (L): N 119.252 119.252 120.164 -0.912 RESID 52 (L): HA 4.638 4.638 4.575 0.063 RESID 52 (L): C 172.244 172.244 176.420 -4.176 RESID 52 (L): CA 50.261 50.261 54.163 -3.902 RESID 52 (L): CB 42.411 42.411 44.495 -2.084 RESID 52 (L): H 7.661 7.661 7.674 -0.013 RESID 53 (D): N 121.433 121.433 124.347 -2.914 RESID 53 (D): HA 4.658 4.658 4.692 -0.034 RESID 53 (D): C 174.204 174.204 177.268 -3.064 RESID 53 (D): CA 50.435 50.435 55.059 -4.623 RESID 53 (D): CB 40.206 40.206 41.988 -1.782 RESID 53 (D): H 8.127 8.127 8.548 -0.421 RESID 54 (I): N 125.804 125.804 127.387 -1.583 RESID 54 (I): HA 3.797 3.797 3.724 0.073 RESID 54 (I): C 176.613 176.613 177.207 -0.594 RESID 54 (I): CA 62.133 62.133 64.414 -2.281 RESID 54 (I): CB 35.036 35.036 38.622 -3.586 RESID 54 (I): H 8.788 8.788 8.809 -0.021 RESID 55 (E): N 125.797 125.797 119.104 6.693 RESID 55 (E): HA 4.009 4.009 3.979 0.030 RESID 55 (E): C 176.730 176.730 179.208 -2.478 RESID 55 (E): CA 57.998 57.998 59.892 -1.894 RESID 55 (E): CB 25.895 25.895 29.001 -3.106 RESID 55 (E): H 8.945 8.945 8.709 0.236 RESID 56 (T): N 117.286 117.286 114.720 2.566 RESID 56 (T): HA 3.817 3.817 4.039 -0.222 RESID 56 (T): C 174.617 174.617 175.844 -1.227 RESID 56 (T): CA 63.766 63.766 65.434 -1.668 RESID 56 (T): CB 65.452 65.452 68.404 -2.952 RESID 56 (T): H 8.240 8.240 8.180 0.060 RESID 57 (A): N 125.072 125.072 122.882 2.190 RESID 57 (A): HA 4.230 4.230 4.170 0.060 RESID 57 (A): C 176.346 176.346 179.044 -2.698 RESID 57 (A): CA 52.650 52.650 54.889 -2.239 RESID 57 (A): CB 17.400 17.400 18.448 -1.048 RESID 57 (A): H 8.121 8.121 8.082 0.039 RESID 58 (T): N 115.752 115.752 110.838 4.914 RESID 58 (T): HA 3.632 3.632 4.127 -0.495 RESID 58 (T): C 172.862 172.862 176.287 -3.425 RESID 58 (T): CA 65.100 65.100 65.119 -0.019 RESID 58 (T): CB 66.100 66.100 68.686 -2.586 RESID 58 (T): H 8.381 8.381 8.439 -0.058 RESID 59 (R): N 120.537 120.537 120.688 -0.151 RESID 59 (R): HA 3.911 3.911 4.235 -0.324 RESID 59 (R): C 176.099 176.099 177.764 -1.665 RESID 59 (R): CA 56.616 56.616 58.746 -2.130 RESID 59 (R): CB 27.022 27.022 30.383 -3.361 RESID 59 (R): H 7.245 7.245 7.370 -0.126 RESID 60 (A): N 121.996 121.996 122.263 -0.267 RESID 60 (A): HA 4.120 4.120 4.146 -0.026 RESID 60 (A): C 178.745 178.745 179.675 -0.930 RESID 60 (A): CA 52.000 52.000 54.972 -2.972 RESID 60 (A): CB 15.824 15.824 18.404 -2.580 RESID 60 (A): H 7.489 7.489 8.083 -0.594 RESID 61 (G): N 108.024 108.024 104.935 3.089 RESID 61 (G): C 171.515 171.515 175.387 -3.872 RESID 61 (G): CA 43.797 43.797 46.163 -2.366 RESID 61 (G): H 8.721 8.721 8.400 0.321 RESID 62 (K): N 123.393 123.393 121.922 1.471 RESID 62 (K): HA 1.780 1.780 2.422 -0.642 RESID 62 (K): C 174.612 174.612 178.277 -3.665 RESID 62 (K): CA 56.683 56.683 59.135 -2.452 RESID 62 (K): CB 29.920 29.920 31.968 -2.048 RESID 62 (K): H 7.683 7.683 7.400 0.283 RESID 63 (Q): N 114.582 114.582 116.301 -1.719 RESID 63 (Q): HA 3.920 3.920 3.986 -0.066 RESID 63 (Q): C 176.294 176.294 178.289 -1.995 RESID 63 (Q): CA 55.604 55.604 58.304 -2.700 RESID 63 (Q): CB 25.557 25.557 28.763 -3.206 RESID 63 (Q): H 6.637 6.637 7.356 -0.719 RESID 64 (I): N 119.051 119.051 119.297 -0.246 RESID 64 (I): HA 3.571 3.571 3.651 -0.080 RESID 64 (I): C 175.402 175.402 178.084 -2.682 RESID 64 (I): CA 62.529 62.529 65.076 -2.547 RESID 64 (I): CB 36.198 36.198 37.822 -1.624 RESID 64 (I): H 7.092 7.092 7.135 -0.043 RESID 65 (V): N 118.800 118.800 119.823 -1.023 RESID 65 (V): HA 3.386 3.386 3.559 -0.173 RESID 65 (V): C 174.546 174.546 178.254 -3.708 RESID 65 (V): CA 64.500 64.500 65.803 -1.303 RESID 65 (V): CB 28.300 28.300 30.669 -2.369 RESID 65 (V): H 8.103 8.103 8.053 0.050 RESID 66 (E): N 118.966 118.966 119.520 -0.554 RESID 66 (E): HA 3.810 3.810 3.913 -0.103 RESID 66 (E): C 176.292 176.292 179.316 -3.024 RESID 66 (E): CA 57.618 57.618 59.500 -1.882 RESID 66 (E): CB 26.391 26.391 29.282 -2.891 RESID 66 (E): H 8.654 8.654 7.573 1.081 RESID 67 (R): N 118.499 118.499 118.636 -0.137 RESID 67 (R): HA 3.990 3.990 4.029 -0.039 RESID 67 (R): C 176.039 176.039 178.950 -2.911 RESID 67 (R): CA 56.996 56.996 58.735 -1.739 RESID 67 (R): CB 26.783 26.783 30.050 -3.267 RESID 67 (R): H 7.270 7.270 7.850 -0.580 RESID 68 (I): N 120.031 120.031 116.798 3.233 RESID 68 (I): HA 3.721 3.721 4.060 -0.339 RESID 68 (I): C 176.061 176.061 176.292 -0.231 RESID 68 (I): CA 61.970 61.970 63.407 -1.437 RESID 68 (I): CB 35.254 35.254 38.308 -3.054 RESID 68 (I): H 7.569 7.569 7.941 -0.372 RESID 69 (L): N 118.859 118.859 117.630 1.229 RESID 69 (L): HA 4.127 4.127 4.413 -0.286 RESID 69 (L): C 176.859 176.859 178.526 -1.667 RESID 69 (L): CA 54.525 54.525 56.203 -1.679 RESID 69 (L): CB 38.150 38.150 42.659 -4.509 RESID 69 (L): H 8.305 8.305 7.287 1.018 RESID 70 (K): N 119.685 119.685 119.223 0.462 RESID 70 (K): HA 4.098 4.098 4.156 -0.058 RESID 70 (K): C 175.484 175.484 177.858 -2.374 RESID 70 (K): CA 55.580 55.580 58.337 -2.757 RESID 70 (K): CB 29.700 29.700 32.226 -2.526 RESID 70 (K): H 7.748 7.748 7.335 0.413 RESID 71 (E): N 118.055 118.055 117.699 0.356 RESID 71 (E): HA 4.175 4.175 4.376 -0.201 RESID 71 (E): C 174.094 174.094 176.640 -2.546 RESID 71 (E): CA 54.411 54.411 57.299 -2.888 RESID 71 (E): CB 27.038 27.038 29.308 -2.270 RESID 71 (E): H 7.644 7.644 8.314 -0.670 RESID 72 (E): N 118.922 118.922 118.048 0.874 RESID 72 (E): HA 4.164 4.164 4.351 -0.187 RESID 72 (E): C 172.677 172.677 176.573 -3.896 RESID 72 (E): CA 53.047 53.047 57.334 -4.287 RESID 72 (E): CB 25.297 25.297 30.424 -5.127 RESID 72 (E): H 7.603 7.603 8.442 -0.839 N HA C CA CB H RESID 3 (S): -0.012 -0.203 -2.257 -2.865 -3.820 -0.101 RESID 4 (N): 2.594 -0.200 -0.827 -3.192 -5.016 0.030 RESID 5 (T): 6.295 0.037 -0.887 -1.731 -2.498 0.023 RESID 6 (V): 4.861 -0.503 -2.493 0.143 -3.176 -0.422 RESID 7 (S): -0.095 0.222 -3.284 -3.256 -2.884 0.771 RESID 8 (S): -0.683 -0.611 -4.600 -0.875 -2.568 0.454 RESID 9 (F): -2.115 -0.099 -2.417 -1.927 -3.174 0.017 RESID 10 (Q): 0.233 -0.336 -2.574 -2.484 -5.114 0.009 RESID 11 (V): -0.867 -0.561 -2.563 -1.326 -3.071 0.108 RESID 12 (D): -0.132 -0.063 -0.591 -2.563 -3.456 0.407 RESID 13 (C): 1.182 -0.095 -1.233 -1.463 -3.909 0.518 RESID 14 (F): -0.312 0.170 -2.834 -0.991 -3.071 0.579 RESID 15 (L): -1.503 -0.026 -2.471 -3.373 -4.983 0.764 RESID 16 (W): 0.484 -0.617 -3.890 -0.391 -3.302 -0.348 RESID 17 (H): -0.588 -0.060 -3.177 -2.152 -4.587 0.129 RESID 18 (V): -0.685 -0.494 -3.312 -1.764 -2.921 -0.053 RESID 19 (R): -0.507 -0.437 -3.795 -1.758 -1.864 0.035 RESID 20 (K): 2.888 -0.427 -3.872 -2.336 -3.331 0.550 RESID 21 (R): 0.691 -0.167 -0.778 -3.420 -4.260 0.378 RESID 22 (F): 0.972 -0.437 -2.252 -1.523 -3.593 0.314 RESID 23 (A): 1.793 -0.306 -0.301 -3.077 -2.341 0.324 RESID 24 (D): 3.955 -0.169 -2.102 -2.611 -3.570 0.956 RESID 25 (Q): 0.809 -0.147 -3.115 -2.479 -4.675 -0.045 RESID 26 (E): -5.523 0.032 -1.525 -2.529 -5.253 0.300 RESID 27 (L): -5.849 -0.231 -3.995 -3.026 -1.033 -1.643 RESID 28 (G): -9.874 ----- -1.104 -2.782 ----- -0.415 RESID 29 (D): 2.939 -0.095 -5.547 -4.592 -3.613 -0.857 RESID 30 (A): -3.544 -0.021 ----- -0.840 -4.512 -0.135 RESID 31 (P): ----- -0.141 -2.278 -1.317 -2.992 ----- RESID 32 (F): 1.548 -0.415 -0.278 -2.036 -2.582 0.278 RESID 33 (L): 2.067 0.050 -1.746 -3.153 -3.563 0.631 RESID 34 (D): 1.911 0.053 -2.851 -3.144 -2.253 0.653 RESID 35 (R): -0.294 -0.123 -2.676 -1.823 -2.760 0.325 RESID 36 (L): 0.927 -0.225 -1.272 -2.427 -1.881 -0.153 RESID 37 (R): 2.799 0.219 -4.305 -2.834 -1.920 0.361 RESID 38 (R): 2.416 -0.075 -0.883 -1.929 -2.805 0.720 RESID 39 (D): 2.446 -0.105 -3.175 -3.347 -4.340 1.044 RESID 40 (Q): 2.486 -0.605 -2.870 -1.985 -3.220 -0.247 RESID 41 (K): -2.644 -0.129 -2.174 -2.354 -2.460 -0.539 RESID 42 (S): -0.510 -0.036 -1.205 -2.912 -3.233 0.221 RESID 43 (L): 0.543 0.017 -2.381 -2.773 -3.527 0.461 RESID 44 (R): 1.115 -0.002 -1.604 -2.564 -3.454 -0.190 RESID 45 (G): 1.274 ----- -1.801 -1.962 ----- -0.273 RESID 46 (R): 2.049 -0.386 -3.309 -1.777 -1.345 0.811 RESID 47 (G): -0.918 ----- -1.943 -1.421 ----- 0.971 RESID 48 (S): -1.457 0.134 -2.237 -3.255 -3.285 0.104 RESID 49 (T): 0.447 -0.060 -2.833 -1.363 -2.787 0.333 RESID 50 (L): -1.957 -0.232 -3.367 -2.362 -2.303 0.039 RESID 51 (G): 1.420 ----- -2.533 -1.980 ----- 0.009 RESID 52 (L): -0.912 0.063 -4.176 -3.902 -2.084 -0.013 RESID 53 (D): -2.914 -0.034 -3.064 -4.623 -1.782 -0.421 RESID 54 (I): -1.583 0.073 -0.594 -2.281 -3.586 -0.021 RESID 55 (E): 6.693 0.030 -2.478 -1.894 -3.106 0.236 RESID 56 (T): 2.566 -0.222 -1.227 -1.668 -2.952 0.060 RESID 57 (A): 2.190 0.060 -2.698 -2.239 -1.048 0.039 RESID 58 (T): 4.914 -0.495 -3.425 -0.019 -2.586 -0.058 RESID 59 (R): -0.151 -0.324 -1.665 -2.130 -3.361 -0.126 RESID 60 (A): -0.267 -0.026 -0.930 -2.972 -2.580 -0.594 RESID 61 (G): 3.089 ----- -3.872 -2.366 ----- 0.321 RESID 62 (K): 1.471 -0.642 -3.665 -2.452 -2.048 0.283 RESID 63 (Q): -1.719 -0.066 -1.995 -2.700 -3.206 -0.719 RESID 64 (I): -0.246 -0.080 -2.682 -2.547 -1.624 -0.043 RESID 65 (V): -1.023 -0.173 -3.708 -1.303 -2.369 0.050 RESID 66 (E): -0.554 -0.103 -3.024 -1.882 -2.891 1.081 RESID 67 (R): -0.137 -0.039 -2.911 -1.739 -3.267 -0.580 RESID 68 (I): 3.233 -0.339 -0.231 -1.437 -3.054 -0.372 RESID 69 (L): 1.229 -0.286 -1.667 -1.679 -4.509 1.018 RESID 70 (K): 0.462 -0.058 -2.374 -2.757 -2.526 0.413 RESID 71 (E): 0.356 -0.201 -2.546 -2.888 -2.270 -0.670 RESID 72 (E): 0.874 -0.187 -3.896 -4.287 -5.127 -0.839 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 69 Average Difference: -0.444 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 76 Average Difference: 0.148 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 2.678 ppm Count: 70 Average Difference: 2.425 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 2.468 ppm Count: 71 Average Difference: 2.290 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 3.262 ppm Count: 66 Average Difference: 3.114 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 69 Average Difference: -0.105 +/- 0.508 ppm