For BMRB entry 19946: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 123.410 -2.647 RESID 2 (L): HA 4.384 4.384 4.224 0.160 RESID 2 (L): CA 53.827 53.827 55.108 -1.281 RESID 2 (L): CB 42.229 42.229 41.369 0.860 RESID 2 (L): H 7.888 7.888 8.412 -0.524 RESID 3 (T): N 118.330 118.330 119.696 -1.366 RESID 3 (T): HA 4.469 4.469 4.734 -0.265 RESID 3 (T): CA 61.391 61.391 60.758 0.633 RESID 3 (T): CB 69.496 69.496 71.692 -2.196 RESID 3 (T): H 7.905 7.905 7.823 0.082 RESID 4 (T): N 122.024 122.024 115.357 6.667 RESID 4 (T): HA 5.171 5.171 5.688 -0.517 RESID 4 (T): CA 61.595 61.595 59.358 2.237 RESID 4 (T): CB 69.027 69.027 70.407 -1.380 RESID 4 (T): H 8.504 8.504 8.381 0.123 RESID 5 (I): N 122.667 122.667 116.455 6.212 RESID 5 (I): HA 4.973 4.973 4.640 0.333 RESID 5 (I): CA 57.971 57.971 58.986 -1.015 RESID 5 (I): CB 41.458 41.458 41.267 0.192 RESID 5 (I): H 8.903 8.903 8.280 0.623 RESID 6 (S): N 123.156 123.156 114.750 8.406 RESID 6 (S): HA 4.785 4.785 4.949 -0.164 RESID 6 (S): H 9.138 9.138 8.218 0.920 RESID 7 (P): HA 4.004 4.004 4.583 -0.579 RESID 7 (P): CA 65.510 65.510 63.359 2.151 RESID 7 (P): CB 30.924 30.924 30.173 0.751 RESID 8 (H): N 114.319 114.319 116.639 -2.320 RESID 8 (H): HA 3.989 3.989 4.647 -0.658 RESID 8 (H): CA 60.050 60.050 57.552 2.498 RESID 8 (H): CB 28.613 28.613 32.183 -3.570 RESID 8 (H): H 8.127 8.127 8.439 -0.312 RESID 9 (D): N 121.300 121.300 121.549 -0.249 RESID 9 (D): HA 4.301 4.301 4.673 -0.372 RESID 9 (D): CA 56.455 56.455 55.453 1.002 RESID 9 (D): CB 38.699 38.699 41.699 -3.000 RESID 9 (D): H 7.639 7.639 8.002 -0.363 RESID 10 (A): N 123.991 123.991 123.581 0.410 RESID 10 (A): HA 3.719 3.719 4.005 -0.286 RESID 10 (A): CA 54.331 54.331 54.892 -0.561 RESID 10 (A): CB 17.549 17.549 18.171 -0.622 RESID 10 (A): H 8.820 8.820 7.833 0.987 RESID 11 (Q): N 118.128 118.128 116.708 1.420 RESID 11 (Q): HA 3.933 3.933 4.191 -0.258 RESID 11 (Q): CA 59.389 59.389 57.843 1.546 RESID 11 (Q): CB 27.948 27.948 28.509 -0.561 RESID 11 (Q): H 8.353 8.353 8.359 -0.006 RESID 12 (E): N 119.307 119.307 120.581 -1.274 RESID 12 (E): HA 4.023 4.023 4.294 -0.271 RESID 12 (E): CA 58.476 58.476 58.173 0.303 RESID 12 (E): CB 28.532 28.532 29.921 -1.389 RESID 12 (E): H 7.197 7.197 8.311 -1.114 RESID 13 (L): N 120.635 120.635 118.893 1.742 RESID 13 (L): HA 3.821 3.821 4.138 -0.317 RESID 13 (L): CA 57.065 57.065 57.591 -0.526 RESID 13 (L): CB 40.890 40.890 41.995 -1.105 RESID 13 (L): H 7.554 7.554 7.441 0.113 RESID 14 (I): N 123.021 123.021 119.314 3.707 RESID 14 (I): HA 3.827 3.827 4.017 -0.190 RESID 14 (I): CA 64.053 64.053 64.954 -0.901 RESID 14 (I): CB 38.115 38.115 37.785 0.330 RESID 14 (I): H 8.710 8.710 7.714 0.996 RESID 15 (A): N 124.504 124.504 119.396 5.108 RESID 15 (A): HA 4.115 4.115 4.224 -0.109 RESID 15 (A): CA 54.257 54.257 53.484 0.773 RESID 15 (A): CB 17.040 17.040 18.530 -1.490 RESID 15 (A): H 7.758 7.758 7.656 0.102 RESID 16 (R): N 115.990 115.990 117.557 -1.567 RESID 16 (R): HA 4.348 4.348 4.387 -0.039 RESID 16 (R): CA 55.416 55.416 56.269 -0.853 RESID 16 (R): CB 29.762 29.762 31.378 -1.616 RESID 16 (R): H 7.252 7.252 8.104 -0.852 RESID 17 (G): N 107.981 107.981 106.671 1.310 RESID 17 (G): CA 44.854 44.854 44.733 0.121 RESID 17 (G): H 7.748 7.748 7.809 -0.061 RESID 18 (A): N 123.914 123.914 122.199 1.715 RESID 18 (A): HA 4.221 4.221 4.835 -0.614 RESID 18 (A): CA 52.270 52.270 50.868 1.401 RESID 18 (A): CB 18.638 18.638 21.235 -2.597 RESID 18 (A): H 7.940 7.940 7.203 0.737 RESID 19 (K): N 119.436 119.436 123.819 -4.383 RESID 19 (K): HA 4.301 4.301 4.422 -0.121 RESID 19 (K): CA 53.105 53.105 55.851 -2.746 RESID 19 (K): CB 32.856 32.856 33.563 -0.707 RESID 19 (K): H 7.565 7.565 8.747 -1.182 RESID 20 (L): N 127.401 127.401 126.044 1.357 RESID 20 (L): HA 5.042 5.042 4.710 0.332 RESID 20 (L): CA 52.314 52.314 53.458 -1.144 RESID 20 (L): CB 43.234 43.234 43.502 -0.268 RESID 20 (L): H 8.727 8.727 8.368 0.359 RESID 21 (I): N 128.186 128.186 127.926 0.260 RESID 21 (I): HA 4.547 4.547 4.312 0.235 RESID 21 (I): CA 59.589 59.589 60.079 -0.490 RESID 21 (I): CB 38.545 38.545 38.886 -0.341 RESID 21 (I): H 9.366 9.366 7.894 1.472 RESID 22 (D): N 129.968 129.968 127.297 2.671 RESID 22 (D): HA 3.803 3.803 4.808 -1.005 RESID 22 (D): CA 51.435 51.435 52.096 -0.661 RESID 22 (D): CB 42.062 42.062 40.431 1.631 RESID 22 (D): H 8.583 8.583 7.848 0.735 RESID 23 (I): N 116.266 116.266 115.887 0.379 RESID 23 (I): HA 5.229 5.229 4.096 1.133 RESID 23 (I): CA 59.374 59.374 60.416 -1.042 RESID 23 (I): CB 37.327 37.327 36.607 0.720 RESID 23 (I): H 7.836 7.836 7.885 -0.049 RESID 24 (R): N 125.001 125.001 120.398 4.603 RESID 24 (R): HA 4.116 4.116 4.526 -0.410 RESID 24 (R): CA 55.943 55.943 54.485 1.458 RESID 24 (R): CB 30.135 30.135 31.948 -1.813 RESID 24 (R): H 8.195 8.195 7.119 1.076 RESID 25 (D): N 112.839 112.839 120.060 -7.221 RESID 25 (D): HA 4.545 4.545 4.651 -0.105 RESID 25 (D): CA 53.870 53.870 54.679 -0.809 RESID 25 (D): CB 41.327 41.327 41.368 -0.041 RESID 25 (D): H 7.660 7.660 8.569 -0.909 RESID 26 (A): N 122.145 122.145 121.450 0.695 RESID 26 (A): HA 3.897 3.897 4.372 -0.475 RESID 26 (A): CA 54.958 54.958 52.967 1.991 RESID 26 (A): CB 17.520 17.520 20.363 -2.843 RESID 26 (A): H 8.766 8.766 8.277 0.489 RESID 27 (D): N 115.380 115.380 118.322 -2.942 RESID 27 (D): HA 4.299 4.299 4.520 -0.221 RESID 27 (D): CA 56.451 56.451 56.960 -0.509 RESID 27 (D): CB 39.156 39.156 40.645 -1.489 RESID 27 (D): H 8.686 8.686 8.382 0.304 RESID 28 (E): N 120.081 120.081 117.995 2.086 RESID 28 (E): HA 4.086 4.086 4.135 -0.049 RESID 28 (E): CA 58.389 58.389 58.399 -0.010 RESID 28 (E): CB 28.728 28.728 29.558 -0.830 RESID 28 (E): H 7.397 7.397 8.772 -1.375 RESID 29 (Y): N 121.205 121.205 116.495 4.710 RESID 29 (Y): HA 4.083 4.083 4.716 -0.633 RESID 29 (Y): CA 60.378 60.378 57.929 2.449 RESID 29 (Y): CB 38.699 38.699 39.327 -0.628 RESID 29 (Y): H 7.506 7.506 7.440 0.066 RESID 30 (L): N 118.828 118.828 122.348 -3.520 RESID 30 (L): HA 3.850 3.850 4.011 -0.161 RESID 30 (L): CA 56.348 56.348 57.530 -1.182 RESID 30 (L): CB 41.220 41.220 41.950 -0.730 RESID 30 (L): H 8.211 8.211 7.453 0.758 RESID 31 (R): N 118.220 118.220 116.378 1.842 RESID 31 (R): HA 4.101 4.101 4.054 0.047 RESID 31 (R): CA 58.365 58.365 58.560 -0.195 RESID 31 (R): CB 30.074 30.074 30.328 -0.254 RESID 31 (R): H 7.120 7.120 8.424 -1.304 RESID 32 (E): N 117.980 117.980 116.626 1.354 RESID 32 (E): HA 4.884 4.884 4.849 0.035 RESID 32 (E): CA 55.339 55.339 54.931 0.408 RESID 32 (E): CB 31.698 31.698 33.207 -1.509 RESID 32 (E): H 7.506 7.506 8.126 -0.620 RESID 33 (H): N 118.257 118.257 115.227 3.030 RESID 33 (H): HA 4.643 4.643 4.928 -0.285 RESID 33 (H): CA 53.766 53.766 54.210 -0.444 RESID 33 (H): CB 29.940 29.940 31.287 -1.347 RESID 33 (H): H 8.269 8.269 8.227 0.042 RESID 34 (I): N 127.809 127.809 123.797 4.012 RESID 34 (I): HA 3.920 3.920 3.946 -0.026 RESID 34 (I): CA 59.648 59.648 61.719 -2.071 RESID 34 (I): CB 37.959 37.959 38.649 -0.690 RESID 34 (I): H 9.989 9.989 8.807 1.182 RESID 35 (P): HA 4.198 4.198 4.319 -0.121 RESID 36 (E): N 114.414 114.414 117.687 -3.273 RESID 36 (E): HA 4.082 4.082 4.098 -0.016 RESID 36 (E): CA 57.861 57.861 56.804 1.057 RESID 36 (E): CB 28.109 28.109 29.877 -1.768 RESID 36 (E): H 8.557 8.557 8.209 0.348 RESID 37 (A): N 122.882 122.882 121.489 1.393 RESID 37 (A): HA 4.439 4.439 4.111 0.328 RESID 37 (A): CA 52.005 52.005 53.202 -1.197 RESID 37 (A): CB 20.438 20.438 18.970 1.468 RESID 37 (A): H 8.096 8.096 8.166 -0.070 RESID 38 (D): N 124.471 124.471 118.661 5.810 RESID 38 (D): HA 4.844 4.844 4.714 0.130 RESID 38 (D): CA 52.614 52.614 53.974 -1.360 RESID 38 (D): CB 44.407 44.407 42.200 2.207 RESID 38 (D): H 9.004 9.004 9.342 -0.338 RESID 39 (L): N 123.936 123.936 123.362 0.574 RESID 39 (L): HA 4.328 4.328 3.966 0.362 RESID 39 (L): CA 54.037 54.037 57.081 -3.045 RESID 39 (L): CB 41.220 41.220 41.841 -0.621 RESID 39 (L): H 8.125 8.125 8.704 -0.579 RESID 40 (A): N 131.297 131.297 127.142 4.155 RESID 40 (A): HA 4.408 4.408 4.489 -0.081 RESID 40 (A): CA 48.784 48.784 50.411 -1.627 RESID 40 (A): CB 17.979 17.979 19.361 -1.382 RESID 40 (A): H 8.654 8.654 8.008 0.646 RESID 41 (P): HA 4.101 4.101 4.591 -0.490 RESID 41 (P): CA 61.391 61.391 62.112 -0.721 RESID 41 (P): CB 32.097 32.097 32.559 -0.461 RESID 42 (L): N 125.312 125.312 119.222 6.090 RESID 42 (L): HA 3.871 3.871 3.926 -0.055 RESID 42 (L): CA 57.861 57.861 58.850 -0.989 RESID 42 (L): CB 40.941 40.941 41.115 -0.174 RESID 42 (L): H 8.285 8.285 8.606 -0.321 RESID 43 (S): N 110.669 110.669 113.928 -3.259 RESID 43 (S): HA 4.106 4.106 4.186 -0.080 RESID 43 (S): CA 60.497 60.497 61.787 -1.290 RESID 43 (S): CB 61.391 61.391 62.271 -0.880 RESID 43 (S): H 8.453 8.453 8.297 0.156 RESID 44 (V): N 123.933 123.933 121.643 2.290 RESID 44 (V): HA 3.821 3.821 3.789 0.032 RESID 44 (V): CA 64.752 64.752 66.536 -1.784 RESID 44 (V): CB 31.135 31.135 31.704 -0.569 RESID 44 (V): H 7.156 7.156 8.305 -1.149 RESID 45 (L): N 121.150 121.150 119.027 2.123 RESID 45 (L): HA 3.767 3.767 4.417 -0.650 RESID 45 (L): CA 56.599 56.599 57.706 -1.107 RESID 45 (L): CB 40.890 40.890 41.203 -0.312 RESID 45 (L): H 7.997 7.997 8.853 -0.856 RESID 46 (E): N 116.256 116.256 118.752 -2.496 RESID 46 (E): HA 3.678 3.678 4.278 -0.600 RESID 46 (E): CA 58.365 58.365 58.081 0.284 RESID 46 (E): CB 29.622 29.622 29.968 -0.346 RESID 46 (E): H 8.501 8.501 8.215 0.286 RESID 47 (Q): N 117.261 117.261 117.511 -0.250 RESID 47 (Q): HA 4.216 4.216 4.162 0.054 RESID 47 (Q): CA 56.852 56.852 58.131 -1.279 RESID 47 (Q): CB 29.119 29.119 29.303 -0.184 RESID 47 (Q): H 7.407 7.407 8.284 -0.877 RESID 48 (S): N 111.890 111.890 111.935 -0.045 RESID 48 (S): HA 4.641 4.641 4.444 0.197 RESID 48 (S): CA 57.956 57.956 59.109 -1.153 RESID 48 (S): CB 63.912 63.912 65.402 -1.490 RESID 48 (S): H 8.566 8.566 8.123 0.443 RESID 49 (G): N 111.545 111.545 109.554 1.991 RESID 49 (G): CA 43.894 43.894 44.472 -0.578 RESID 49 (G): H 7.836 7.836 7.952 -0.116 RESID 50 (L): N 121.541 121.541 122.283 -0.742 RESID 50 (L): HA 4.239 4.239 4.534 -0.295 RESID 50 (L): CA 51.985 51.985 54.125 -2.140 RESID 50 (L): CB 42.648 42.648 42.299 0.349 RESID 50 (L): H 8.564 8.564 8.284 0.280 RESID 51 (P): HA 4.243 4.243 4.597 -0.354 RESID 51 (P): CB 31.639 31.639 29.668 1.971 RESID 52 (A): N 127.008 127.008 128.448 -1.440 RESID 52 (A): HA 3.790 3.790 3.973 -0.183 RESID 52 (A): CA 54.835 54.835 55.715 -0.880 RESID 52 (A): CB 17.715 17.715 18.512 -0.797 RESID 52 (A): H 8.564 8.564 8.489 0.075 RESID 53 (K): N 114.535 114.535 115.271 -0.736 RESID 53 (K): HA 4.106 4.106 4.123 -0.017 RESID 53 (K): CA 56.852 56.852 57.810 -0.958 RESID 53 (K): CB 31.386 31.386 31.705 -0.319 RESID 53 (K): H 8.364 8.364 8.696 -0.332 RESID 54 (L): N 118.515 118.515 117.620 0.895 RESID 54 (L): HA 4.247 4.247 4.562 -0.315 RESID 54 (L): CA 53.338 53.338 53.627 -0.289 RESID 54 (L): CB 40.890 40.890 41.998 -1.107 RESID 54 (L): H 7.745 7.745 7.633 0.112 RESID 55 (R): N 117.612 117.612 121.159 -3.547 RESID 55 (R): HA 3.927 3.927 4.648 -0.721 RESID 55 (R): CA 56.832 56.832 55.604 1.228 RESID 55 (R): CB 28.610 28.610 32.271 -3.661 RESID 55 (R): H 6.938 6.938 8.108 -1.170 RESID 56 (H): N 123.269 123.269 124.474 -1.205 RESID 56 (H): HA 4.614 4.614 4.755 -0.141 RESID 56 (H): CA 54.835 54.835 56.046 -1.211 RESID 56 (H): CB 32.648 32.648 31.314 1.334 RESID 56 (H): H 7.237 7.237 8.642 -1.405 RESID 57 (E): N 120.895 120.895 118.156 2.739 RESID 57 (E): HA 3.976 3.976 4.429 -0.453 RESID 57 (E): CA 58.871 58.871 56.749 2.122 RESID 57 (E): CB 29.158 29.158 31.759 -2.601 RESID 57 (E): H 7.625 7.625 8.565 -0.940 RESID 58 (Q): N 118.485 118.485 119.051 -0.566 RESID 58 (Q): HA 5.425 5.425 4.970 0.455 RESID 58 (Q): CA 54.910 54.910 54.846 0.064 RESID 58 (Q): CB 32.285 32.285 31.166 1.119 RESID 58 (Q): H 8.335 8.335 8.222 0.113 RESID 59 (I): N 123.505 123.505 121.367 2.138 RESID 59 (I): HA 4.492 4.492 4.835 -0.343 RESID 59 (I): CA 58.869 58.869 59.764 -0.895 RESID 59 (I): CB 42.332 42.332 40.967 1.365 RESID 59 (I): H 8.704 8.704 8.839 -0.135 RESID 60 (I): N 126.464 126.464 122.239 4.225 RESID 60 (I): HA 4.954 4.954 4.729 0.225 RESID 60 (I): CA 57.357 57.357 59.811 -2.454 RESID 60 (I): CB 39.131 39.131 41.974 -2.843 RESID 60 (I): H 9.006 9.006 8.165 0.841 RESID 61 (F): N 124.441 124.441 123.507 0.934 RESID 61 (F): HA 5.795 5.795 5.072 0.723 RESID 61 (F): CA 56.131 56.131 57.243 -1.112 RESID 61 (F): CB 42.879 42.879 41.268 1.611 RESID 61 (F): H 8.938 8.938 8.861 0.077 RESID 62 (H): N 117.494 117.494 123.976 -6.482 RESID 62 (H): HA 5.928 5.928 4.835 1.093 RESID 62 (H): CA 53.322 53.322 57.148 -3.826 RESID 62 (H): CB 35.673 35.673 34.205 1.468 RESID 62 (H): H 9.230 9.230 8.118 1.112 RESID 63 (C): N 120.220 120.220 120.499 -0.279 RESID 63 (C): HA 5.033 5.033 4.495 0.538 RESID 63 (C): CA 56.131 56.131 59.248 -3.117 RESID 63 (C): CB 28.109 28.109 26.856 1.253 RESID 63 (C): H 8.131 8.131 8.495 -0.364 RESID 65 (A): N 119.272 119.272 122.232 -2.960 RESID 65 (A): HA 5.063 5.063 4.670 0.393 RESID 65 (A): CA 49.793 49.793 51.526 -1.733 RESID 65 (A): CB 19.775 19.775 18.729 1.046 RESID 65 (A): H 8.967 8.967 8.408 0.559 RESID 66 (G): N 113.296 113.296 107.861 5.435 RESID 66 (G): CA 44.934 44.934 45.370 -0.437 RESID 66 (G): H 8.778 8.778 7.968 0.810 RESID 67 (K): N 121.300 121.300 122.934 -1.634 RESID 67 (K): HA 4.211 4.211 4.557 -0.346 RESID 67 (K): H 8.111 8.111 8.637 -0.526 RESID 68 (R): N 126.092 126.092 121.838 4.254 RESID 68 (R): H 9.067 9.067 8.079 0.988 RESID 69 (T): N 117.153 117.153 117.563 -0.410 RESID 69 (T): HA 3.576 3.576 4.347 -0.771 RESID 69 (T): CA 65.397 65.397 63.925 1.472 RESID 69 (T): CB 66.938 66.938 69.156 -2.218 RESID 69 (T): H 10.233 10.233 8.495 1.738 RESID 70 (S): N 113.686 113.686 117.061 -3.375 RESID 70 (S): HA 4.091 4.091 4.197 -0.106 RESID 70 (S): CA 61.391 61.391 60.870 0.520 RESID 70 (S): CB 65.425 65.425 62.883 2.542 RESID 70 (S): H 7.322 7.322 8.540 -1.218 RESID 71 (N): N 118.257 118.257 117.877 0.380 RESID 71 (N): HA 4.177 4.177 4.493 -0.316 RESID 71 (N): CA 54.736 54.736 55.873 -1.137 RESID 71 (N): CB 38.391 38.391 38.488 -0.097 RESID 71 (N): H 7.863 7.863 8.371 -0.508 RESID 72 (N): N 115.529 115.529 115.887 -0.358 RESID 72 (N): HA 5.127 5.127 5.130 -0.003 RESID 72 (N): CA 52.173 52.173 52.191 -0.017 RESID 72 (N): CB 39.165 39.165 38.380 0.785 RESID 72 (N): H 7.238 7.238 7.925 -0.687 RESID 73 (A): N 125.388 125.388 122.154 3.234 RESID 73 (A): HA 3.639 3.639 4.388 -0.749 RESID 73 (A): CA 56.133 56.133 53.450 2.683 RESID 73 (A): CB 18.528 18.528 19.635 -1.107 RESID 73 (A): H 7.081 7.081 7.335 -0.254 RESID 74 (D): N 115.501 115.501 119.804 -4.303 RESID 74 (D): HA 4.135 4.135 4.374 -0.239 RESID 74 (D): CA 55.891 55.891 56.367 -0.477 RESID 74 (D): CB 38.699 38.699 39.818 -1.119 RESID 74 (D): H 8.346 8.346 8.268 0.078 RESID 75 (K): N 122.469 122.469 120.784 1.685 RESID 75 (K): HA 4.024 4.024 3.996 0.028 RESID 75 (K): CA 57.861 57.861 58.687 -0.826 RESID 75 (K): CB 31.660 31.660 32.288 -0.628 RESID 75 (K): H 7.583 7.583 8.343 -0.760 RESID 76 (L): N 119.196 119.196 118.610 0.586 RESID 76 (L): HA 3.570 3.570 3.978 -0.408 RESID 76 (L): CA 56.852 56.852 57.295 -0.443 RESID 76 (L): CB 39.245 39.245 41.626 -2.381 RESID 76 (L): H 8.069 8.069 7.555 0.514 RESID 77 (A): N 120.302 120.302 120.614 -0.312 RESID 77 (A): HA 3.985 3.985 3.768 0.217 RESID 77 (A): CA 53.794 53.794 53.897 -0.103 RESID 77 (A): CB 17.353 17.353 18.304 -0.951 RESID 77 (A): H 8.063 8.063 8.007 0.056 RESID 78 (A): N 119.602 119.602 117.840 1.762 RESID 78 (A): HA 4.138 4.138 4.231 -0.093 RESID 78 (A): CA 54.049 54.049 52.938 1.111 RESID 78 (A): CB 17.520 17.520 19.312 -1.792 RESID 78 (A): H 7.274 7.274 7.330 -0.056 RESID 79 (I): N 118.809 118.809 119.384 -0.575 RESID 79 (I): HA 3.798 3.798 3.773 0.025 RESID 79 (I): CA 63.354 63.354 63.248 0.106 RESID 79 (I): CB 38.422 38.422 38.798 -0.376 RESID 79 (I): H 8.170 8.170 7.669 0.501 RESID 80 (A): N 118.736 118.736 118.975 -0.239 RESID 80 (A): HA 4.412 4.412 4.395 0.017 RESID 80 (A): CA 50.801 50.801 51.025 -0.224 RESID 80 (A): CB 19.537 19.537 18.226 1.311 RESID 80 (A): H 7.857 7.857 7.432 0.425 RESID 81 (A): N 124.485 124.485 122.517 1.968 RESID 81 (A): HA 4.353 4.353 4.958 -0.605 RESID 81 (A): CA 51.305 51.305 49.439 1.866 RESID 81 (A): CB 16.511 16.511 18.871 -2.360 RESID 81 (A): H 7.191 7.191 7.015 0.176 RESID 82 (P): CA 62.903 62.903 63.176 -0.273 RESID 83 (A): N 128.367 128.367 124.945 3.422 RESID 83 (A): HA 4.058 4.058 4.477 -0.419 RESID 83 (A): CA 52.314 52.314 51.930 0.384 RESID 83 (A): CB 19.001 19.001 21.889 -2.888 RESID 83 (A): H 8.472 8.472 8.191 0.281 RESID 84 (E): N 122.108 122.108 120.902 1.206 RESID 84 (E): HA 4.164 4.164 4.551 -0.388 RESID 84 (E): CA 55.937 55.937 55.765 0.172 RESID 84 (E): CB 30.213 30.213 30.115 0.098 RESID 84 (E): H 8.106 8.106 8.356 -0.250 RESID 85 (I): N 122.808 122.808 123.337 -0.529 RESID 85 (I): HA 5.211 5.211 5.318 -0.107 RESID 85 (I): CA 58.365 58.365 58.384 -0.019 RESID 85 (I): CB 39.707 39.707 38.605 1.102 RESID 85 (I): H 7.850 7.850 7.864 -0.014 RESID 86 (F): N 122.937 122.937 121.499 1.438 RESID 86 (F): HA 5.388 5.388 5.035 0.353 RESID 86 (F): CA 54.509 54.509 57.043 -2.534 RESID 86 (F): CB 42.878 42.878 43.986 -1.108 RESID 86 (F): H 9.004 9.004 8.091 0.913 RESID 87 (L): N 120.712 120.712 118.675 2.037 RESID 87 (L): HA 5.295 5.295 5.312 -0.017 RESID 87 (L): CA 51.810 51.810 53.171 -1.361 RESID 87 (L): CB 42.059 42.059 45.101 -3.042 RESID 87 (L): H 8.785 8.785 9.111 -0.326 RESID 88 (L): N 124.779 124.779 121.441 3.338 RESID 88 (L): HA 4.434 4.434 4.486 -0.052 RESID 88 (L): CA 54.331 54.331 53.411 0.920 RESID 88 (L): CB 42.648 42.648 44.037 -1.389 RESID 88 (L): H 8.243 8.243 7.797 0.446 RESID 89 (E): N 112.478 112.478 126.853 -14.375 RESID 89 (E): HA 3.881 3.881 3.953 -0.072 RESID 89 (E): H 9.343 9.343 8.154 1.189 RESID 90 (D): N 120.709 120.709 124.403 -3.694 RESID 90 (D): HA 4.168 4.168 4.377 -0.209 RESID 90 (D): H 9.062 9.062 8.571 0.491 RESID 91 (G): N 105.049 105.049 111.251 -6.202 RESID 91 (G): CA 46.263 46.263 44.895 1.368 RESID 91 (G): H 7.848 7.848 8.165 -0.317 RESID 92 (I): N 122.127 122.127 122.669 -0.542 RESID 92 (I): HA 3.811 3.811 4.022 -0.211 RESID 92 (I): CA 62.656 62.656 63.193 -0.537 RESID 92 (I): CB 37.243 37.243 38.073 -0.830 RESID 92 (I): H 8.077 8.077 8.486 -0.409 RESID 93 (D): N 127.038 127.038 119.268 7.770 RESID 93 (D): HA 4.452 4.452 4.346 0.106 RESID 93 (D): CA 57.357 57.357 57.652 -0.295 RESID 93 (D): CB 38.194 38.194 40.394 -2.200 RESID 93 (D): H 9.094 9.094 8.438 0.655 RESID 94 (G): N 111.411 111.411 109.671 1.740 RESID 94 (G): CA 44.750 44.750 46.678 -1.928 RESID 94 (G): H 8.047 8.047 8.498 -0.451 RESID 95 (W): N 127.574 127.574 125.790 1.784 RESID 95 (W): HA 3.738 3.738 4.349 -0.611 RESID 95 (W): CA 60.852 60.852 59.093 1.759 RESID 95 (W): CB 28.613 28.613 29.385 -0.772 RESID 95 (W): H 7.918 7.918 8.099 -0.181 RESID 96 (K): N 117.374 117.374 119.513 -2.139 RESID 96 (K): HA 4.079 4.079 4.052 0.027 RESID 96 (K): CA 59.091 59.091 56.990 2.101 RESID 96 (K): H 8.625 8.625 8.761 -0.136 RESID 97 (K): N 123.490 123.490 120.548 2.942 RESID 97 (K): HA 4.021 4.021 4.087 -0.066 RESID 97 (K): CB 31.542 31.542 32.337 -0.795 RESID 97 (K): H 8.233 8.233 7.899 0.334 RESID 98 (A): N 120.321 120.321 119.127 1.194 RESID 98 (A): HA 4.248 4.248 4.418 -0.170 RESID 98 (A): CA 51.305 51.305 50.856 0.449 RESID 98 (A): CB 17.744 17.744 19.090 -1.346 RESID 98 (A): H 7.480 7.480 7.146 0.334 RESID 99 (G): N 106.984 106.984 109.052 -2.068 RESID 99 (G): CA 44.246 44.246 46.026 -1.780 RESID 99 (G): H 7.867 7.867 8.054 -0.187 RESID 100 (L): N 122.993 122.993 120.891 2.102 RESID 100 (L): HA 4.277 4.277 4.394 -0.117 RESID 100 (L): CA 52.314 52.314 50.438 1.876 RESID 100 (L): CB 36.786 36.786 42.176 -5.390 RESID 100 (L): H 6.958 6.958 7.033 -0.075 RESID 101 (P): HA 4.492 4.492 4.575 -0.083 RESID 101 (P): CB 32.097 32.097 32.096 0.001 RESID 102 (V): N 111.514 111.514 115.213 -3.699 RESID 102 (V): HA 4.367 4.367 4.519 -0.152 RESID 102 (V): CA 58.869 58.869 59.788 -0.919 RESID 102 (V): CB 35.351 35.351 32.454 2.897 RESID 102 (V): H 7.988 7.988 7.927 0.061 RESID 103 (A): N 126.676 126.676 122.624 4.052 RESID 103 (A): HA 4.524 4.524 4.252 0.272 RESID 103 (A): CA 49.793 49.793 51.321 -1.528 RESID 103 (A): CB 18.600 18.600 18.675 -0.075 RESID 103 (A): H 8.919 8.919 8.385 0.534 RESID 104 (V): N 121.148 121.148 123.144 -1.996 RESID 104 (V): HA 4.475 4.475 4.591 -0.116 RESID 104 (V): CA 59.374 59.374 59.554 -0.180 RESID 104 (V): CB 33.884 33.884 33.668 0.216 RESID 104 (V): H 8.241 8.241 7.852 0.389 RESID 105 (N): N 123.816 123.816 118.444 5.372 RESID 105 (N): HA 4.674 4.674 4.520 0.154 RESID 105 (N): CA 53.200 53.200 55.252 -2.053 RESID 105 (N): CB 37.959 37.959 38.746 -0.787 RESID 105 (N): H 8.150 8.150 8.426 -0.276 RESID 106 (K): N 123.804 123.804 119.464 4.340 RESID 106 (K): H 8.340 8.340 7.885 0.455 N HA C CA CB H RESID 3 (T): -1.366 -0.265 ----- 0.633 -2.196 0.082 RESID 4 (T): 6.667 -0.517 ----- 2.237 -1.380 0.123 RESID 5 (I): 6.212 0.333 ----- -1.015 0.192 0.623 RESID 6 (S): 8.406 -0.164 ----- ----- ----- 0.920 RESID 7 (P): ----- -0.579 ----- 2.151 0.751 ----- RESID 8 (H): -2.320 -0.658 ----- 2.498 -3.570 -0.312 RESID 9 (D): -0.249 -0.372 ----- 1.002 -3.000 -0.363 RESID 10 (A): 0.410 -0.286 ----- -0.561 -0.622 0.987 RESID 11 (Q): 1.420 -0.258 ----- 1.546 -0.561 -0.006 RESID 12 (E): -1.274 -0.271 ----- 0.303 -1.389 -1.114 RESID 13 (L): 1.742 -0.317 ----- -0.526 -1.105 0.113 RESID 14 (I): 3.707 -0.190 ----- -0.901 0.330 0.996 RESID 15 (A): 5.108 -0.109 ----- 0.773 -1.490 0.102 RESID 16 (R): -1.567 -0.039 ----- -0.853 -1.616 -0.852 RESID 17 (G): 1.310 ----- ----- 0.121 ----- -0.061 RESID 18 (A): 1.715 -0.614 ----- 1.401 -2.597 0.737 RESID 19 (K): -4.383 -0.121 ----- -2.746 -0.707 -1.182 RESID 20 (L): 1.357 0.332 ----- -1.144 -0.268 0.359 RESID 21 (I): 0.260 0.235 ----- -0.490 -0.341 1.472 RESID 22 (D): 2.671 -1.005 ----- -0.661 1.631 0.735 RESID 23 (I): 0.379 1.133 ----- -1.042 0.720 -0.049 RESID 24 (R): 4.603 -0.410 ----- 1.458 -1.813 1.076 RESID 25 (D): -7.221 -0.105 ----- -0.809 -0.041 -0.909 RESID 26 (A): 0.695 -0.475 ----- 1.991 -2.843 0.489 RESID 27 (D): -2.942 -0.221 ----- -0.509 -1.489 0.304 RESID 28 (E): 2.086 -0.049 ----- -0.010 -0.830 -1.375 RESID 29 (Y): 4.710 -0.633 ----- 2.449 -0.628 0.066 RESID 30 (L): -3.520 -0.161 ----- -1.182 -0.730 0.758 RESID 31 (R): 1.842 0.047 ----- -0.195 -0.254 -1.304 RESID 32 (E): 1.354 0.035 ----- 0.408 -1.509 -0.620 RESID 33 (H): 3.030 -0.285 ----- -0.444 -1.347 0.042 RESID 34 (I): 4.012 -0.026 ----- -2.071 -0.690 1.182 RESID 35 (P): ----- -0.121 ----- ----- ----- ----- RESID 36 (E): -3.273 -0.016 ----- 1.057 -1.768 0.348 RESID 37 (A): 1.393 0.328 ----- -1.197 1.468 -0.070 RESID 38 (D): 5.810 0.130 ----- -1.360 2.207 -0.338 RESID 39 (L): 0.574 0.362 ----- -3.045 -0.621 -0.579 RESID 40 (A): 4.155 -0.081 ----- -1.627 -1.382 0.646 RESID 41 (P): ----- -0.490 ----- -0.721 -0.461 ----- RESID 42 (L): 6.090 -0.055 ----- -0.989 -0.174 -0.321 RESID 43 (S): -3.259 -0.080 ----- -1.290 -0.880 0.156 RESID 44 (V): 2.290 0.032 ----- -1.784 -0.569 -1.149 RESID 45 (L): 2.123 -0.650 ----- -1.107 -0.312 -0.856 RESID 46 (E): -2.496 -0.600 ----- 0.284 -0.346 0.286 RESID 47 (Q): -0.250 0.054 ----- -1.279 -0.184 -0.877 RESID 48 (S): -0.045 0.197 ----- -1.153 -1.490 0.443 RESID 49 (G): 1.991 ----- ----- -0.578 ----- -0.116 RESID 50 (L): -0.742 -0.295 ----- -2.140 0.349 0.280 RESID 51 (P): ----- -0.354 ----- ----- 1.971 ----- RESID 52 (A): -1.440 -0.183 ----- -0.880 -0.797 0.075 RESID 53 (K): -0.736 -0.017 ----- -0.958 -0.319 -0.332 RESID 54 (L): 0.895 -0.315 ----- -0.289 -1.107 0.112 RESID 55 (R): -3.547 -0.721 ----- 1.228 -3.661 -1.170 RESID 56 (H): -1.205 -0.141 ----- -1.211 1.334 -1.405 RESID 57 (E): 2.739 -0.453 ----- 2.122 -2.601 -0.940 RESID 58 (Q): -0.566 0.455 ----- 0.064 1.119 0.113 RESID 59 (I): 2.138 -0.343 ----- -0.895 1.365 -0.135 RESID 60 (I): 4.225 0.225 ----- -2.454 -2.843 0.841 RESID 61 (F): 0.934 0.723 ----- -1.112 1.611 0.077 RESID 62 (H): -6.482 1.093 ----- -3.826 1.468 1.112 RESID 63 (C): -0.279 0.538 ----- -3.117 1.253 -0.364 RESID 65 (A): -2.960 0.393 ----- -1.733 1.046 0.559 RESID 66 (G): 5.435 ----- ----- -0.437 ----- 0.810 RESID 67 (K): -1.634 -0.346 ----- ----- ----- -0.526 RESID 68 (R): 4.254 ----- ----- ----- ----- 0.988 RESID 69 (T): -0.410 -0.771 ----- 1.472 -2.218 1.738 RESID 70 (S): -3.375 -0.106 ----- 0.520 2.542 -1.218 RESID 71 (N): 0.380 -0.316 ----- -1.137 -0.097 -0.508 RESID 72 (N): -0.358 -0.003 ----- -0.017 0.785 -0.687 RESID 73 (A): 3.234 -0.749 ----- 2.683 -1.107 -0.254 RESID 74 (D): -4.303 -0.239 ----- -0.477 -1.119 0.078 RESID 75 (K): 1.685 0.028 ----- -0.826 -0.628 -0.760 RESID 76 (L): 0.586 -0.408 ----- -0.443 -2.381 0.514 RESID 77 (A): -0.312 0.217 ----- -0.103 -0.951 0.056 RESID 78 (A): 1.762 -0.093 ----- 1.111 -1.792 -0.056 RESID 79 (I): -0.575 0.025 ----- 0.106 -0.376 0.501 RESID 80 (A): -0.239 0.017 ----- -0.224 1.311 0.425 RESID 81 (A): 1.968 -0.605 ----- 1.866 -2.360 0.176 RESID 82 (P): ----- ----- ----- -0.273 ----- ----- RESID 83 (A): 3.422 -0.419 ----- 0.384 -2.888 0.281 RESID 84 (E): 1.206 -0.388 ----- 0.172 0.098 -0.250 RESID 85 (I): -0.529 -0.107 ----- -0.019 1.102 -0.014 RESID 86 (F): 1.438 0.353 ----- -2.534 -1.108 0.913 RESID 87 (L): 2.037 -0.017 ----- -1.361 -3.042 -0.326 RESID 88 (L): 3.338 -0.052 ----- 0.920 -1.389 0.446 RESID 89 (E): -14.375 -0.072 ----- ----- ----- 1.189 RESID 90 (D): -3.694 -0.209 ----- ----- ----- 0.491 RESID 91 (G): -6.202 ----- ----- 1.368 ----- -0.317 RESID 92 (I): -0.542 -0.211 ----- -0.537 -0.830 -0.409 RESID 93 (D): 7.770 0.106 ----- -0.295 -2.200 0.655 RESID 94 (G): 1.740 ----- ----- -1.928 ----- -0.451 RESID 95 (W): 1.784 -0.611 ----- 1.759 -0.772 -0.181 RESID 96 (K): -2.139 0.027 ----- 2.101 ----- -0.136 RESID 97 (K): 2.942 -0.066 ----- ----- -0.795 0.334 RESID 98 (A): 1.194 -0.170 ----- 0.449 -1.346 0.334 RESID 99 (G): -2.068 ----- ----- -1.780 ----- -0.187 RESID 100 (L): 2.102 -0.117 ----- 1.876 -5.390 -0.075 RESID 101 (P): ----- -0.083 ----- ----- 0.001 ----- RESID 102 (V): -3.699 -0.152 ----- -0.919 2.897 0.061 RESID 103 (A): 4.052 0.272 ----- -1.528 -0.075 0.534 RESID 104 (V): -1.996 -0.116 ----- -0.180 0.216 0.389 RESID 105 (N): 5.372 0.154 ----- -2.053 -0.787 -0.276 RESID 106 (K): 4.340 ----- ----- ----- ----- 0.455 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 98 Average Difference: -0.611 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 107 Average Difference: 0.081 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 94 Average Difference: 0.295 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 89 Average Difference: 0.647 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 98 Average Difference: -0.037 +/- 0.667 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 121.407 -0.644 RESID 2 (L): HA 4.384 4.384 4.186 0.198 RESID 2 (L): CA 53.827 53.827 55.841 -2.014 RESID 2 (L): CB 42.229 42.229 39.924 2.305 RESID 2 (L): H 7.888 7.888 8.610 -0.722 RESID 3 (T): N 118.330 118.330 119.800 -1.470 RESID 3 (T): HA 4.469 4.469 4.775 -0.306 RESID 3 (T): CA 61.391 61.391 60.749 0.642 RESID 3 (T): CB 69.496 69.496 71.092 -1.596 RESID 3 (T): H 7.905 7.905 8.198 -0.293 RESID 4 (T): N 122.024 122.024 116.249 5.775 RESID 4 (T): HA 5.171 5.171 5.226 -0.055 RESID 4 (T): CA 61.595 61.595 61.750 -0.155 RESID 4 (T): CB 69.027 69.027 70.150 -1.123 RESID 4 (T): H 8.504 8.504 8.362 0.142 RESID 5 (I): N 122.667 122.667 122.236 0.431 RESID 5 (I): HA 4.973 4.973 4.754 0.219 RESID 5 (I): CA 57.971 57.971 58.893 -0.922 RESID 5 (I): CB 41.458 41.458 41.978 -0.520 RESID 5 (I): H 8.903 8.903 8.340 0.563 RESID 6 (S): N 123.156 123.156 114.887 8.269 RESID 6 (S): HA 4.785 4.785 4.984 -0.199 RESID 6 (S): H 9.138 9.138 8.342 0.796 RESID 7 (P): HA 4.004 4.004 4.669 -0.665 RESID 7 (P): CA 65.510 65.510 63.588 1.922 RESID 7 (P): CB 30.924 30.924 30.214 0.710 RESID 8 (H): N 114.319 114.319 118.195 -3.876 RESID 8 (H): HA 3.989 3.989 4.804 -0.815 RESID 8 (H): CA 60.050 60.050 57.754 2.296 RESID 8 (H): CB 28.613 28.613 32.082 -3.469 RESID 8 (H): H 8.127 8.127 8.561 -0.434 RESID 9 (D): N 121.300 121.300 119.342 1.958 RESID 9 (D): HA 4.301 4.301 4.731 -0.430 RESID 9 (D): CA 56.455 56.455 55.046 1.409 RESID 9 (D): CB 38.699 38.699 42.597 -3.898 RESID 9 (D): H 7.639 7.639 8.104 -0.465 RESID 10 (A): N 123.991 123.991 122.974 1.017 RESID 10 (A): HA 3.719 3.719 4.194 -0.475 RESID 10 (A): CA 54.331 54.331 54.937 -0.606 RESID 10 (A): CB 17.549 17.549 18.675 -1.126 RESID 10 (A): H 8.820 8.820 7.485 1.335 RESID 11 (Q): N 118.128 118.128 116.303 1.825 RESID 11 (Q): HA 3.933 3.933 4.160 -0.227 RESID 11 (Q): CA 59.389 59.389 58.028 1.361 RESID 11 (Q): CB 27.948 27.948 28.181 -0.233 RESID 11 (Q): H 8.353 8.353 8.845 -0.492 RESID 12 (E): N 119.307 119.307 120.817 -1.510 RESID 12 (E): HA 4.023 4.023 4.235 -0.212 RESID 12 (E): CA 58.476 58.476 58.739 -0.263 RESID 12 (E): CB 28.532 28.532 29.997 -1.464 RESID 12 (E): H 7.197 7.197 7.685 -0.488 RESID 13 (L): N 120.635 120.635 118.714 1.921 RESID 13 (L): HA 3.821 3.821 4.118 -0.297 RESID 13 (L): CA 57.065 57.065 58.154 -1.089 RESID 13 (L): CB 40.890 40.890 41.508 -0.618 RESID 13 (L): H 7.554 7.554 7.468 0.086 RESID 14 (I): N 123.021 123.021 119.645 3.376 RESID 14 (I): HA 3.827 3.827 3.931 -0.104 RESID 14 (I): CA 64.053 64.053 65.128 -1.075 RESID 14 (I): CB 38.115 38.115 37.853 0.262 RESID 14 (I): H 8.710 8.710 8.147 0.563 RESID 15 (A): N 124.504 124.504 120.451 4.053 RESID 15 (A): HA 4.115 4.115 4.164 -0.049 RESID 15 (A): CA 54.257 54.257 54.065 0.192 RESID 15 (A): CB 17.040 17.040 18.374 -1.334 RESID 15 (A): H 7.758 7.758 7.863 -0.105 RESID 16 (R): N 115.990 115.990 116.518 -0.528 RESID 16 (R): HA 4.348 4.348 4.347 0.001 RESID 16 (R): CA 55.416 55.416 56.939 -1.523 RESID 16 (R): CB 29.762 29.762 30.964 -1.202 RESID 16 (R): H 7.252 7.252 7.655 -0.403 RESID 17 (G): N 107.981 107.981 105.319 2.662 RESID 17 (G): CA 44.854 44.854 44.996 -0.142 RESID 17 (G): H 7.748 7.748 7.521 0.227 RESID 18 (A): N 123.914 123.914 126.330 -2.416 RESID 18 (A): HA 4.221 4.221 4.240 -0.019 RESID 18 (A): CA 52.270 52.270 53.021 -0.751 RESID 18 (A): CB 18.638 18.638 19.240 -0.602 RESID 18 (A): H 7.940 7.940 7.817 0.123 RESID 19 (K): N 119.436 119.436 123.602 -4.166 RESID 19 (K): HA 4.301 4.301 4.136 0.165 RESID 19 (K): CA 53.105 53.105 56.019 -2.914 RESID 19 (K): CB 32.856 32.856 34.246 -1.390 RESID 19 (K): H 7.565 7.565 8.407 -0.842 RESID 20 (L): N 127.401 127.401 122.291 5.110 RESID 20 (L): HA 5.042 5.042 4.389 0.653 RESID 20 (L): CA 52.314 52.314 54.107 -1.793 RESID 20 (L): CB 43.234 43.234 44.038 -0.803 RESID 20 (L): H 8.727 8.727 8.295 0.432 RESID 21 (I): N 128.186 128.186 124.995 3.191 RESID 21 (I): HA 4.547 4.547 4.576 -0.029 RESID 21 (I): CA 59.589 59.589 58.576 1.013 RESID 21 (I): CB 38.545 38.545 41.049 -2.504 RESID 21 (I): H 9.366 9.366 7.815 1.551 RESID 22 (D): N 129.968 129.968 123.086 6.882 RESID 22 (D): HA 3.803 3.803 5.021 -1.218 RESID 22 (D): CA 51.435 51.435 52.580 -1.145 RESID 22 (D): CB 42.062 42.062 44.885 -2.823 RESID 22 (D): H 8.583 8.583 7.843 0.740 RESID 23 (I): N 116.266 116.266 116.908 -0.642 RESID 23 (I): HA 5.229 5.229 4.369 0.860 RESID 23 (I): CA 59.374 59.374 60.770 -1.396 RESID 23 (I): CB 37.327 37.327 37.353 -0.026 RESID 23 (I): H 7.836 7.836 7.899 -0.063 RESID 24 (R): N 125.001 125.001 120.126 4.875 RESID 24 (R): HA 4.116 4.116 4.439 -0.323 RESID 24 (R): CA 55.943 55.943 55.010 0.933 RESID 24 (R): CB 30.135 30.135 31.786 -1.651 RESID 24 (R): H 8.195 8.195 7.478 0.717 RESID 25 (D): N 112.839 112.839 119.813 -6.974 RESID 25 (D): HA 4.545 4.545 4.745 -0.200 RESID 25 (D): CA 53.870 53.870 54.236 -0.366 RESID 25 (D): CB 41.327 41.327 42.465 -1.138 RESID 25 (D): H 7.660 7.660 8.341 -0.681 RESID 26 (A): N 122.145 122.145 121.950 0.195 RESID 26 (A): HA 3.897 3.897 4.311 -0.414 RESID 26 (A): CA 54.958 54.958 55.011 -0.053 RESID 26 (A): CB 17.520 17.520 19.556 -2.036 RESID 26 (A): H 8.766 8.766 8.435 0.331 RESID 27 (D): N 115.380 115.380 119.332 -3.952 RESID 27 (D): HA 4.299 4.299 4.279 0.020 RESID 27 (D): CA 56.451 56.451 56.876 -0.425 RESID 27 (D): CB 39.156 39.156 40.324 -1.168 RESID 27 (D): H 8.686 8.686 8.601 0.085 RESID 28 (E): N 120.081 120.081 116.524 3.557 RESID 28 (E): HA 4.086 4.086 4.081 0.005 RESID 28 (E): CA 58.389 58.389 58.266 0.123 RESID 28 (E): CB 28.728 28.728 28.697 0.031 RESID 28 (E): H 7.397 7.397 8.562 -1.165 RESID 29 (Y): N 121.205 121.205 120.838 0.367 RESID 29 (Y): HA 4.083 4.083 4.846 -0.763 RESID 29 (Y): CA 60.378 60.378 57.256 3.122 RESID 29 (Y): CB 38.699 38.699 38.576 0.123 RESID 29 (Y): H 7.506 7.506 8.125 -0.619 RESID 30 (L): N 118.828 118.828 121.223 -2.395 RESID 30 (L): HA 3.850 3.850 3.849 0.001 RESID 30 (L): CA 56.348 56.348 56.857 -0.509 RESID 30 (L): CB 41.220 41.220 42.263 -1.043 RESID 30 (L): H 8.211 8.211 7.842 0.369 RESID 31 (R): N 118.220 118.220 118.282 -0.062 RESID 31 (R): HA 4.101 4.101 4.267 -0.166 RESID 31 (R): CA 58.365 58.365 56.444 1.921 RESID 31 (R): CB 30.074 30.074 31.767 -1.693 RESID 31 (R): H 7.120 7.120 7.722 -0.602 RESID 32 (E): N 117.980 117.980 117.708 0.272 RESID 32 (E): HA 4.884 4.884 4.325 0.559 RESID 32 (E): CA 55.339 55.339 56.136 -0.797 RESID 32 (E): CB 31.698 31.698 31.094 0.604 RESID 32 (E): H 7.506 7.506 8.155 -0.649 RESID 33 (H): N 118.257 118.257 118.532 -0.275 RESID 33 (H): HA 4.643 4.643 5.050 -0.407 RESID 33 (H): CA 53.766 53.766 54.816 -1.050 RESID 33 (H): CB 29.940 29.940 32.931 -2.991 RESID 33 (H): H 8.269 8.269 8.671 -0.402 RESID 34 (I): N 127.809 127.809 119.165 8.644 RESID 34 (I): HA 3.920 3.920 4.272 -0.352 RESID 34 (I): CA 59.648 59.648 57.875 1.773 RESID 34 (I): CB 37.959 37.959 41.825 -3.865 RESID 34 (I): H 9.989 9.989 7.771 2.218 RESID 35 (P): HA 4.198 4.198 4.266 -0.068 RESID 36 (E): N 114.414 114.414 121.258 -6.844 RESID 36 (E): HA 4.082 4.082 3.755 0.327 RESID 36 (E): CA 57.861 57.861 57.159 0.702 RESID 36 (E): CB 28.109 28.109 29.274 -1.165 RESID 36 (E): H 8.557 8.557 8.048 0.509 RESID 37 (A): N 122.882 122.882 126.396 -3.514 RESID 37 (A): HA 4.439 4.439 4.533 -0.094 RESID 37 (A): CA 52.005 52.005 51.348 0.657 RESID 37 (A): CB 20.438 20.438 21.413 -0.975 RESID 37 (A): H 8.096 8.096 8.039 0.057 RESID 38 (D): N 124.471 124.471 118.500 5.971 RESID 38 (D): HA 4.844 4.844 4.856 -0.012 RESID 38 (D): CA 52.614 52.614 53.827 -1.213 RESID 38 (D): CB 44.407 44.407 44.348 0.059 RESID 38 (D): H 9.004 9.004 8.140 0.864 RESID 39 (L): N 123.936 123.936 122.348 1.588 RESID 39 (L): HA 4.328 4.328 4.581 -0.253 RESID 39 (L): CA 54.037 54.037 55.600 -1.563 RESID 39 (L): CB 41.220 41.220 42.219 -0.999 RESID 39 (L): H 8.125 8.125 8.263 -0.138 RESID 40 (A): N 131.297 131.297 126.548 4.749 RESID 40 (A): HA 4.408 4.408 4.488 -0.080 RESID 40 (A): CA 48.784 48.784 50.893 -2.109 RESID 40 (A): CB 17.979 17.979 19.515 -1.536 RESID 40 (A): H 8.654 8.654 8.714 -0.060 RESID 41 (P): HA 4.101 4.101 4.615 -0.514 RESID 41 (P): CA 61.391 61.391 62.249 -0.858 RESID 41 (P): CB 32.097 32.097 33.017 -0.920 RESID 42 (L): N 125.312 125.312 120.387 4.925 RESID 42 (L): HA 3.871 3.871 3.882 -0.011 RESID 42 (L): CA 57.861 57.861 58.814 -0.953 RESID 42 (L): CB 40.941 40.941 41.133 -0.192 RESID 42 (L): H 8.285 8.285 8.611 -0.326 RESID 43 (S): N 110.669 110.669 113.856 -3.187 RESID 43 (S): HA 4.106 4.106 4.127 -0.021 RESID 43 (S): CA 60.497 60.497 61.711 -1.214 RESID 43 (S): CB 61.391 61.391 62.572 -1.181 RESID 43 (S): H 8.453 8.453 8.310 0.143 RESID 44 (V): N 123.933 123.933 121.486 2.447 RESID 44 (V): HA 3.821 3.821 3.781 0.040 RESID 44 (V): CA 64.752 64.752 65.952 -1.200 RESID 44 (V): CB 31.135 31.135 31.436 -0.301 RESID 44 (V): H 7.156 7.156 7.811 -0.655 RESID 45 (L): N 121.150 121.150 119.783 1.367 RESID 45 (L): HA 3.767 3.767 3.975 -0.208 RESID 45 (L): CA 56.599 56.599 58.211 -1.612 RESID 45 (L): CB 40.890 40.890 41.355 -0.465 RESID 45 (L): H 7.997 7.997 9.010 -1.013 RESID 46 (E): N 116.256 116.256 118.582 -2.326 RESID 46 (E): HA 3.678 3.678 4.239 -0.561 RESID 46 (E): CA 58.365 58.365 58.507 -0.142 RESID 46 (E): CB 29.622 29.622 29.859 -0.237 RESID 46 (E): H 8.501 8.501 8.128 0.373 RESID 47 (Q): N 117.261 117.261 117.779 -0.518 RESID 47 (Q): HA 4.216 4.216 4.215 0.001 RESID 47 (Q): CA 56.852 56.852 57.860 -1.008 RESID 47 (Q): CB 29.119 29.119 29.419 -0.300 RESID 47 (Q): H 7.407 7.407 8.177 -0.770 RESID 48 (S): N 111.890 111.890 113.157 -1.267 RESID 48 (S): HA 4.641 4.641 4.490 0.151 RESID 48 (S): CA 57.956 57.956 58.532 -0.576 RESID 48 (S): CB 63.912 63.912 64.745 -0.833 RESID 48 (S): H 8.566 8.566 8.410 0.156 RESID 49 (G): N 111.545 111.545 109.173 2.372 RESID 49 (G): CA 43.894 43.894 44.472 -0.578 RESID 49 (G): H 7.836 7.836 7.400 0.436 RESID 50 (L): N 121.541 121.541 124.312 -2.771 RESID 50 (L): HA 4.239 4.239 4.338 -0.099 RESID 50 (L): CA 51.985 51.985 54.392 -2.408 RESID 50 (L): CB 42.648 42.648 41.101 1.547 RESID 50 (L): H 8.564 8.564 8.259 0.305 RESID 51 (P): HA 4.243 4.243 4.634 -0.391 RESID 51 (P): CB 31.639 31.639 32.603 -0.964 RESID 52 (A): N 127.008 127.008 126.086 0.922 RESID 52 (A): HA 3.790 3.790 4.129 -0.339 RESID 52 (A): CA 54.835 54.835 54.784 0.051 RESID 52 (A): CB 17.715 17.715 18.538 -0.824 RESID 52 (A): H 8.564 8.564 8.524 0.040 RESID 53 (K): N 114.535 114.535 116.824 -2.289 RESID 53 (K): HA 4.106 4.106 4.150 -0.044 RESID 53 (K): CA 56.852 56.852 58.266 -1.414 RESID 53 (K): CB 31.386 31.386 31.838 -0.452 RESID 53 (K): H 8.364 8.364 8.706 -0.342 RESID 54 (L): N 118.515 118.515 117.995 0.520 RESID 54 (L): HA 4.247 4.247 4.517 -0.270 RESID 54 (L): CA 53.338 53.338 53.593 -0.255 RESID 54 (L): CB 40.890 40.890 42.440 -1.550 RESID 54 (L): H 7.745 7.745 7.240 0.505 RESID 55 (R): N 117.612 117.612 121.319 -3.707 RESID 55 (R): HA 3.927 3.927 4.620 -0.693 RESID 55 (R): CA 56.832 56.832 55.566 1.266 RESID 55 (R): CB 28.610 28.610 32.171 -3.561 RESID 55 (R): H 6.938 6.938 8.037 -1.099 RESID 56 (H): N 123.269 123.269 123.074 0.195 RESID 56 (H): HA 4.614 4.614 4.759 -0.145 RESID 56 (H): CA 54.835 54.835 55.594 -0.759 RESID 56 (H): CB 32.648 32.648 32.205 0.443 RESID 56 (H): H 7.237 7.237 8.582 -1.345 RESID 57 (E): N 120.895 120.895 118.133 2.762 RESID 57 (E): HA 3.976 3.976 4.416 -0.440 RESID 57 (E): CA 58.871 58.871 57.694 1.177 RESID 57 (E): CB 29.158 29.158 30.776 -1.618 RESID 57 (E): H 7.625 7.625 8.749 -1.124 RESID 58 (Q): N 118.485 118.485 115.369 3.116 RESID 58 (Q): HA 5.425 5.425 4.940 0.485 RESID 58 (Q): CA 54.910 54.910 54.644 0.266 RESID 58 (Q): CB 32.285 32.285 30.640 1.645 RESID 58 (Q): H 8.335 8.335 8.159 0.176 RESID 59 (I): N 123.505 123.505 119.417 4.088 RESID 59 (I): HA 4.492 4.492 4.817 -0.325 RESID 59 (I): CA 58.869 58.869 59.715 -0.846 RESID 59 (I): CB 42.332 42.332 41.401 0.931 RESID 59 (I): H 8.704 8.704 8.700 0.004 RESID 60 (I): N 126.464 126.464 120.176 6.288 RESID 60 (I): HA 4.954 4.954 3.688 1.266 RESID 60 (I): CA 57.357 57.357 58.012 -0.655 RESID 60 (I): CB 39.131 39.131 41.399 -2.268 RESID 60 (I): H 9.006 9.006 7.840 1.166 RESID 61 (F): N 124.441 124.441 122.789 1.652 RESID 61 (F): HA 5.795 5.795 5.319 0.476 RESID 61 (F): CA 56.131 56.131 55.958 0.173 RESID 61 (F): CB 42.879 42.879 43.654 -0.775 RESID 61 (F): H 8.938 8.938 8.870 0.068 RESID 62 (H): N 117.494 117.494 119.475 -1.981 RESID 62 (H): HA 5.928 5.928 4.977 0.951 RESID 62 (H): CA 53.322 53.322 55.582 -2.260 RESID 62 (H): CB 35.673 35.673 33.353 2.320 RESID 62 (H): H 9.230 9.230 8.130 1.100 RESID 63 (C): N 120.220 120.220 124.217 -3.997 RESID 63 (C): HA 5.033 5.033 4.022 1.011 RESID 63 (C): CA 56.131 56.131 62.935 -6.804 RESID 63 (C): CB 28.109 28.109 28.674 -0.565 RESID 63 (C): H 8.131 8.131 9.229 -1.098 RESID 65 (A): N 119.272 119.272 122.841 -3.569 RESID 65 (A): HA 5.063 5.063 4.686 0.377 RESID 65 (A): CA 49.793 49.793 51.865 -2.072 RESID 65 (A): CB 19.775 19.775 19.506 0.269 RESID 65 (A): H 8.967 8.967 8.291 0.676 RESID 66 (G): N 113.296 113.296 107.947 5.349 RESID 66 (G): CA 44.934 44.934 45.121 -0.187 RESID 66 (G): H 8.778 8.778 8.235 0.543 RESID 67 (K): N 121.300 121.300 118.652 2.648 RESID 67 (K): HA 4.211 4.211 3.807 0.404 RESID 67 (K): H 8.111 8.111 8.413 -0.302 RESID 68 (R): N 126.092 126.092 115.175 10.917 RESID 68 (R): H 9.067 9.067 8.740 0.327 RESID 69 (T): N 117.153 117.153 109.651 7.502 RESID 69 (T): HA 3.576 3.576 4.524 -0.948 RESID 69 (T): CA 65.397 65.397 64.076 1.321 RESID 69 (T): CB 66.938 66.938 69.101 -2.163 RESID 69 (T): H 10.233 10.233 7.823 2.410 RESID 70 (S): N 113.686 113.686 115.989 -2.303 RESID 70 (S): HA 4.091 4.091 4.154 -0.063 RESID 70 (S): CA 61.391 61.391 61.245 0.145 RESID 70 (S): CB 65.425 65.425 62.851 2.574 RESID 70 (S): H 7.322 7.322 8.372 -1.050 RESID 71 (N): N 118.257 118.257 118.542 -0.285 RESID 71 (N): HA 4.177 4.177 4.495 -0.318 RESID 71 (N): CA 54.736 54.736 55.546 -0.810 RESID 71 (N): CB 38.391 38.391 38.639 -0.248 RESID 71 (N): H 7.863 7.863 8.525 -0.662 RESID 72 (N): N 115.529 115.529 114.479 1.050 RESID 72 (N): HA 5.127 5.127 4.905 0.222 RESID 72 (N): CA 52.173 52.173 52.393 -0.220 RESID 72 (N): CB 39.165 39.165 38.124 1.041 RESID 72 (N): H 7.238 7.238 8.297 -1.059 RESID 73 (A): N 125.388 125.388 122.606 2.782 RESID 73 (A): HA 3.639 3.639 4.125 -0.486 RESID 73 (A): CA 56.133 56.133 54.337 1.796 RESID 73 (A): CB 18.528 18.528 19.017 -0.489 RESID 73 (A): H 7.081 7.081 7.460 -0.379 RESID 74 (D): N 115.501 115.501 118.634 -3.133 RESID 74 (D): HA 4.135 4.135 4.371 -0.236 RESID 74 (D): CA 55.891 55.891 57.306 -1.415 RESID 74 (D): CB 38.699 38.699 40.683 -1.984 RESID 74 (D): H 8.346 8.346 8.375 -0.029 RESID 75 (K): N 122.469 122.469 119.698 2.771 RESID 75 (K): HA 4.024 4.024 4.040 -0.016 RESID 75 (K): CA 57.861 57.861 58.993 -1.132 RESID 75 (K): CB 31.660 31.660 32.125 -0.465 RESID 75 (K): H 7.583 7.583 8.242 -0.659 RESID 76 (L): N 119.196 119.196 118.882 0.314 RESID 76 (L): HA 3.570 3.570 4.014 -0.444 RESID 76 (L): CA 56.852 56.852 57.285 -0.432 RESID 76 (L): CB 39.245 39.245 41.653 -2.408 RESID 76 (L): H 8.069 8.069 7.525 0.544 RESID 77 (A): N 120.302 120.302 120.724 -0.422 RESID 77 (A): HA 3.985 3.985 3.826 0.159 RESID 77 (A): CA 53.794 53.794 53.718 0.076 RESID 77 (A): CB 17.353 17.353 18.160 -0.807 RESID 77 (A): H 8.063 8.063 7.592 0.471 RESID 78 (A): N 119.602 119.602 117.910 1.692 RESID 78 (A): HA 4.138 4.138 4.315 -0.177 RESID 78 (A): CA 54.049 54.049 52.678 1.371 RESID 78 (A): CB 17.520 17.520 19.487 -1.967 RESID 78 (A): H 7.274 7.274 7.726 -0.452 RESID 79 (I): N 118.809 118.809 119.365 -0.556 RESID 79 (I): HA 3.798 3.798 3.861 -0.063 RESID 79 (I): CA 63.354 63.354 63.062 0.291 RESID 79 (I): CB 38.422 38.422 38.614 -0.192 RESID 79 (I): H 8.170 8.170 7.665 0.505 RESID 80 (A): N 118.736 118.736 119.155 -0.419 RESID 80 (A): HA 4.412 4.412 4.652 -0.240 RESID 80 (A): CA 50.801 50.801 50.580 0.221 RESID 80 (A): CB 19.537 19.537 18.616 0.921 RESID 80 (A): H 7.857 7.857 7.330 0.527 RESID 81 (A): N 124.485 124.485 122.850 1.635 RESID 81 (A): HA 4.353 4.353 5.084 -0.731 RESID 81 (A): CA 51.305 51.305 49.623 1.682 RESID 81 (A): CB 16.511 16.511 18.724 -2.213 RESID 81 (A): H 7.191 7.191 7.461 -0.270 RESID 82 (P): CA 62.903 62.903 62.949 -0.046 RESID 83 (A): N 128.367 128.367 122.453 5.914 RESID 83 (A): HA 4.058 4.058 4.083 -0.025 RESID 83 (A): CA 52.314 52.314 52.955 -0.641 RESID 83 (A): CB 19.001 19.001 19.475 -0.474 RESID 83 (A): H 8.472 8.472 7.662 0.810 RESID 84 (E): N 122.108 122.108 122.197 -0.089 RESID 84 (E): HA 4.164 4.164 4.415 -0.251 RESID 84 (E): CA 55.937 55.937 56.882 -0.945 RESID 84 (E): CB 30.213 30.213 30.216 -0.003 RESID 84 (E): H 8.106 8.106 8.105 0.001 RESID 85 (I): N 122.808 122.808 122.075 0.733 RESID 85 (I): HA 5.211 5.211 5.074 0.137 RESID 85 (I): CA 58.365 58.365 58.075 0.290 RESID 85 (I): CB 39.707 39.707 39.921 -0.214 RESID 85 (I): H 7.850 7.850 8.309 -0.459 RESID 86 (F): N 122.937 122.937 116.999 5.938 RESID 86 (F): HA 5.388 5.388 4.932 0.456 RESID 86 (F): CA 54.509 54.509 56.995 -2.486 RESID 86 (F): CB 42.878 42.878 41.447 1.431 RESID 86 (F): H 9.004 9.004 7.637 1.367 RESID 87 (L): N 120.712 120.712 115.107 5.605 RESID 87 (L): HA 5.295 5.295 5.240 0.055 RESID 87 (L): CA 51.810 51.810 52.440 -0.630 RESID 87 (L): CB 42.059 42.059 44.699 -2.640 RESID 87 (L): H 8.785 8.785 8.358 0.427 RESID 88 (L): N 124.779 124.779 120.842 3.937 RESID 88 (L): HA 4.434 4.434 4.911 -0.477 RESID 88 (L): CA 54.331 54.331 53.752 0.579 RESID 88 (L): CB 42.648 42.648 42.566 0.082 RESID 88 (L): H 8.243 8.243 7.938 0.305 RESID 89 (E): N 112.478 112.478 126.401 -13.923 RESID 89 (E): HA 3.881 3.881 3.802 0.079 RESID 89 (E): H 9.343 9.343 8.162 1.181 RESID 90 (D): N 120.709 120.709 118.406 2.303 RESID 90 (D): HA 4.168 4.168 4.415 -0.247 RESID 90 (D): H 9.062 9.062 8.584 0.478 RESID 91 (G): N 105.049 105.049 107.632 -2.583 RESID 91 (G): CA 46.263 46.263 46.270 -0.007 RESID 91 (G): H 7.848 7.848 8.465 -0.617 RESID 92 (I): N 122.127 122.127 124.958 -2.831 RESID 92 (I): HA 3.811 3.811 3.720 0.091 RESID 92 (I): CA 62.656 62.656 64.832 -2.176 RESID 92 (I): CB 37.243 37.243 37.254 -0.011 RESID 92 (I): H 8.077 8.077 8.236 -0.159 RESID 93 (D): N 127.038 127.038 119.843 7.195 RESID 93 (D): HA 4.452 4.452 4.451 0.001 RESID 93 (D): CA 57.357 57.357 58.243 -0.886 RESID 93 (D): CB 38.194 38.194 40.348 -2.154 RESID 93 (D): H 9.094 9.094 7.918 1.176 RESID 94 (G): N 111.411 111.411 108.188 3.223 RESID 94 (G): CA 44.750 44.750 46.002 -1.252 RESID 94 (G): H 8.047 8.047 7.387 0.660 RESID 95 (W): N 127.574 127.574 124.418 3.156 RESID 95 (W): HA 3.738 3.738 4.181 -0.443 RESID 95 (W): CA 60.852 60.852 59.679 1.173 RESID 95 (W): CB 28.613 28.613 29.543 -0.930 RESID 95 (W): H 7.918 7.918 8.946 -1.028 RESID 96 (K): N 117.374 117.374 118.694 -1.320 RESID 96 (K): HA 4.079 4.079 4.035 0.044 RESID 96 (K): CA 59.091 59.091 58.720 0.371 RESID 96 (K): H 8.625 8.625 8.557 0.068 RESID 97 (K): N 123.490 123.490 119.795 3.695 RESID 97 (K): HA 4.021 4.021 4.089 -0.068 RESID 97 (K): CB 31.542 31.542 32.520 -0.978 RESID 97 (K): H 8.233 8.233 7.705 0.528 RESID 98 (A): N 120.321 120.321 119.649 0.672 RESID 98 (A): HA 4.248 4.248 4.468 -0.220 RESID 98 (A): CA 51.305 51.305 51.205 0.100 RESID 98 (A): CB 17.744 17.744 19.073 -1.329 RESID 98 (A): H 7.480 7.480 7.161 0.319 RESID 99 (G): N 106.984 106.984 108.417 -1.433 RESID 99 (G): CA 44.246 44.246 45.899 -1.653 RESID 99 (G): H 7.867 7.867 8.521 -0.654 RESID 100 (L): N 122.993 122.993 120.775 2.218 RESID 100 (L): HA 4.277 4.277 4.345 -0.068 RESID 100 (L): CA 52.314 52.314 50.971 1.343 RESID 100 (L): CB 36.786 36.786 42.394 -5.608 RESID 100 (L): H 6.958 6.958 7.225 -0.267 RESID 101 (P): HA 4.492 4.492 4.621 -0.129 RESID 101 (P): CB 32.097 32.097 32.283 -0.186 RESID 102 (V): N 111.514 111.514 116.026 -4.512 RESID 102 (V): HA 4.367 4.367 4.403 -0.036 RESID 102 (V): CA 58.869 58.869 60.056 -1.188 RESID 102 (V): CB 35.351 35.351 32.788 2.563 RESID 102 (V): H 7.988 7.988 8.225 -0.237 RESID 103 (A): N 126.676 126.676 122.482 4.194 RESID 103 (A): HA 4.524 4.524 4.541 -0.017 RESID 103 (A): CA 49.793 49.793 51.588 -1.795 RESID 103 (A): CB 18.600 18.600 18.030 0.570 RESID 103 (A): H 8.919 8.919 8.437 0.482 RESID 104 (V): N 121.148 121.148 121.987 -0.839 RESID 104 (V): HA 4.475 4.475 4.303 0.172 RESID 104 (V): CA 59.374 59.374 61.192 -1.818 RESID 104 (V): CB 33.884 33.884 33.029 0.855 RESID 104 (V): H 8.241 8.241 7.732 0.509 RESID 105 (N): N 123.816 123.816 119.985 3.831 RESID 105 (N): HA 4.674 4.674 4.896 -0.222 RESID 105 (N): CA 53.200 53.200 53.352 -0.152 RESID 105 (N): CB 37.959 37.959 38.569 -0.610 RESID 105 (N): H 8.150 8.150 8.644 -0.494 RESID 106 (K): N 123.804 123.804 121.714 2.090 RESID 106 (K): H 8.340 8.340 8.096 0.244 N HA C CA CB H RESID 3 (T): -1.470 -0.306 ----- 0.642 -1.596 -0.293 RESID 4 (T): 5.775 -0.055 ----- -0.155 -1.123 0.142 RESID 5 (I): 0.431 0.219 ----- -0.922 -0.520 0.563 RESID 6 (S): 8.269 -0.199 ----- ----- ----- 0.796 RESID 7 (P): ----- -0.665 ----- 1.922 0.710 ----- RESID 8 (H): -3.876 -0.815 ----- 2.296 -3.469 -0.434 RESID 9 (D): 1.958 -0.430 ----- 1.409 -3.898 -0.465 RESID 10 (A): 1.017 -0.475 ----- -0.606 -1.126 1.335 RESID 11 (Q): 1.825 -0.227 ----- 1.361 -0.233 -0.492 RESID 12 (E): -1.510 -0.212 ----- -0.263 -1.464 -0.488 RESID 13 (L): 1.921 -0.297 ----- -1.089 -0.618 0.086 RESID 14 (I): 3.376 -0.104 ----- -1.075 0.262 0.563 RESID 15 (A): 4.053 -0.049 ----- 0.192 -1.334 -0.105 RESID 16 (R): -0.528 0.001 ----- -1.523 -1.202 -0.403 RESID 17 (G): 2.662 ----- ----- -0.142 ----- 0.227 RESID 18 (A): -2.416 -0.019 ----- -0.751 -0.602 0.123 RESID 19 (K): -4.166 0.165 ----- -2.914 -1.390 -0.842 RESID 20 (L): 5.110 0.653 ----- -1.793 -0.803 0.432 RESID 21 (I): 3.191 -0.029 ----- 1.013 -2.504 1.551 RESID 22 (D): 6.882 -1.218 ----- -1.145 -2.823 0.740 RESID 23 (I): -0.642 0.860 ----- -1.396 -0.026 -0.063 RESID 24 (R): 4.875 -0.323 ----- 0.933 -1.651 0.717 RESID 25 (D): -6.974 -0.200 ----- -0.366 -1.138 -0.681 RESID 26 (A): 0.195 -0.414 ----- -0.053 -2.036 0.331 RESID 27 (D): -3.952 0.020 ----- -0.425 -1.168 0.085 RESID 28 (E): 3.557 0.005 ----- 0.123 0.031 -1.165 RESID 29 (Y): 0.367 -0.763 ----- 3.122 0.123 -0.619 RESID 30 (L): -2.395 0.001 ----- -0.509 -1.043 0.369 RESID 31 (R): -0.062 -0.166 ----- 1.921 -1.693 -0.602 RESID 32 (E): 0.272 0.559 ----- -0.797 0.604 -0.649 RESID 33 (H): -0.275 -0.407 ----- -1.050 -2.991 -0.402 RESID 34 (I): 8.644 -0.352 ----- 1.773 -3.865 2.218 RESID 35 (P): ----- -0.068 ----- ----- ----- ----- RESID 36 (E): -6.844 0.327 ----- 0.702 -1.165 0.509 RESID 37 (A): -3.514 -0.094 ----- 0.657 -0.975 0.057 RESID 38 (D): 5.971 -0.012 ----- -1.213 0.059 0.864 RESID 39 (L): 1.588 -0.253 ----- -1.563 -0.999 -0.138 RESID 40 (A): 4.749 -0.080 ----- -2.109 -1.536 -0.060 RESID 41 (P): ----- -0.514 ----- -0.858 -0.920 ----- RESID 42 (L): 4.925 -0.011 ----- -0.953 -0.192 -0.326 RESID 43 (S): -3.187 -0.021 ----- -1.214 -1.181 0.143 RESID 44 (V): 2.447 0.040 ----- -1.200 -0.301 -0.655 RESID 45 (L): 1.367 -0.208 ----- -1.612 -0.465 -1.013 RESID 46 (E): -2.326 -0.561 ----- -0.142 -0.237 0.373 RESID 47 (Q): -0.518 0.001 ----- -1.008 -0.300 -0.770 RESID 48 (S): -1.267 0.151 ----- -0.576 -0.833 0.156 RESID 49 (G): 2.372 ----- ----- -0.578 ----- 0.436 RESID 50 (L): -2.771 -0.099 ----- -2.408 1.547 0.305 RESID 51 (P): ----- -0.391 ----- ----- -0.964 ----- RESID 52 (A): 0.922 -0.339 ----- 0.051 -0.824 0.040 RESID 53 (K): -2.289 -0.044 ----- -1.414 -0.452 -0.342 RESID 54 (L): 0.520 -0.270 ----- -0.255 -1.550 0.505 RESID 55 (R): -3.707 -0.693 ----- 1.266 -3.561 -1.099 RESID 56 (H): 0.195 -0.145 ----- -0.759 0.443 -1.345 RESID 57 (E): 2.762 -0.440 ----- 1.177 -1.618 -1.124 RESID 58 (Q): 3.116 0.485 ----- 0.266 1.645 0.176 RESID 59 (I): 4.088 -0.325 ----- -0.846 0.931 0.004 RESID 60 (I): 6.288 1.266 ----- -0.655 -2.268 1.166 RESID 61 (F): 1.652 0.476 ----- 0.173 -0.775 0.068 RESID 62 (H): -1.981 0.951 ----- -2.260 2.320 1.100 RESID 63 (C): -3.997 1.011 ----- -6.804 -0.565 -1.098 RESID 65 (A): -3.569 0.377 ----- -2.072 0.269 0.676 RESID 66 (G): 5.349 ----- ----- -0.187 ----- 0.543 RESID 67 (K): 2.648 0.404 ----- ----- ----- -0.302 RESID 68 (R): 10.917 ----- ----- ----- ----- 0.327 RESID 69 (T): 7.502 -0.948 ----- 1.321 -2.163 2.410 RESID 70 (S): -2.303 -0.063 ----- 0.145 2.574 -1.050 RESID 71 (N): -0.285 -0.318 ----- -0.810 -0.248 -0.662 RESID 72 (N): 1.050 0.222 ----- -0.220 1.041 -1.059 RESID 73 (A): 2.782 -0.486 ----- 1.796 -0.489 -0.379 RESID 74 (D): -3.133 -0.236 ----- -1.415 -1.984 -0.029 RESID 75 (K): 2.771 -0.016 ----- -1.132 -0.465 -0.659 RESID 76 (L): 0.314 -0.444 ----- -0.432 -2.408 0.544 RESID 77 (A): -0.422 0.159 ----- 0.076 -0.807 0.471 RESID 78 (A): 1.692 -0.177 ----- 1.371 -1.967 -0.452 RESID 79 (I): -0.556 -0.063 ----- 0.291 -0.192 0.505 RESID 80 (A): -0.419 -0.240 ----- 0.221 0.921 0.527 RESID 81 (A): 1.635 -0.731 ----- 1.682 -2.213 -0.270 RESID 82 (P): ----- ----- ----- -0.046 ----- ----- RESID 83 (A): 5.914 -0.025 ----- -0.641 -0.474 0.810 RESID 84 (E): -0.089 -0.251 ----- -0.945 -0.003 0.001 RESID 85 (I): 0.733 0.137 ----- 0.290 -0.214 -0.459 RESID 86 (F): 5.938 0.456 ----- -2.486 1.431 1.367 RESID 87 (L): 5.605 0.055 ----- -0.630 -2.640 0.427 RESID 88 (L): 3.937 -0.477 ----- 0.579 0.082 0.305 RESID 89 (E): -13.923 0.079 ----- ----- ----- 1.181 RESID 90 (D): 2.303 -0.247 ----- ----- ----- 0.478 RESID 91 (G): -2.583 ----- ----- -0.007 ----- -0.617 RESID 92 (I): -2.831 0.091 ----- -2.176 -0.011 -0.159 RESID 93 (D): 7.195 0.001 ----- -0.886 -2.154 1.176 RESID 94 (G): 3.223 ----- ----- -1.252 ----- 0.660 RESID 95 (W): 3.156 -0.443 ----- 1.173 -0.930 -1.028 RESID 96 (K): -1.320 0.044 ----- 0.371 ----- 0.068 RESID 97 (K): 3.695 -0.068 ----- ----- -0.978 0.528 RESID 98 (A): 0.672 -0.220 ----- 0.100 -1.329 0.319 RESID 99 (G): -1.433 ----- ----- -1.653 ----- -0.654 RESID 100 (L): 2.218 -0.068 ----- 1.343 -5.608 -0.267 RESID 101 (P): ----- -0.129 ----- ----- -0.186 ----- RESID 102 (V): -4.512 -0.036 ----- -1.188 2.563 -0.237 RESID 103 (A): 4.194 -0.017 ----- -1.795 0.570 0.482 RESID 104 (V): -0.839 0.172 ----- -1.818 0.855 0.509 RESID 105 (N): 3.831 -0.222 ----- -0.152 -0.610 -0.494 RESID 106 (K): 2.090 ----- ----- ----- ----- 0.244 DATA CS_STAT_INFO N RMS: 3.916 ppm Count: 98 Average Difference: -1.012 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 107 Average Difference: 0.056 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 94 Average Difference: 0.400 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 89 Average Difference: 0.773 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 98 Average Difference: -0.057 +/- 0.720 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 124.137 -3.374 RESID 2 (L): HA 4.384 4.384 4.430 -0.046 RESID 2 (L): CA 53.827 53.827 55.292 -1.465 RESID 2 (L): CB 42.229 42.229 42.379 -0.150 RESID 2 (L): H 7.888 7.888 8.494 -0.606 RESID 3 (T): N 118.330 118.330 121.361 -3.031 RESID 3 (T): HA 4.469 4.469 4.603 -0.134 RESID 3 (T): CA 61.391 61.391 60.635 0.756 RESID 3 (T): CB 69.496 69.496 70.062 -0.566 RESID 3 (T): H 7.905 7.905 8.524 -0.619 RESID 4 (T): N 122.024 122.024 116.182 5.842 RESID 4 (T): HA 5.171 5.171 5.085 0.086 RESID 4 (T): CA 61.595 61.595 60.219 1.376 RESID 4 (T): CB 69.027 69.027 69.889 -0.862 RESID 4 (T): H 8.504 8.504 8.226 0.278 RESID 5 (I): N 122.667 122.667 124.061 -1.394 RESID 5 (I): HA 4.973 4.973 4.627 0.346 RESID 5 (I): CA 57.971 57.971 59.288 -1.317 RESID 5 (I): CB 41.458 41.458 40.676 0.782 RESID 5 (I): H 8.903 8.903 8.150 0.753 RESID 6 (S): N 123.156 123.156 112.598 10.558 RESID 6 (S): HA 4.785 4.785 4.540 0.245 RESID 6 (S): H 9.138 9.138 8.717 0.421 RESID 7 (P): HA 4.004 4.004 4.746 -0.742 RESID 7 (P): CA 65.510 65.510 62.601 2.909 RESID 7 (P): CB 30.924 30.924 32.249 -1.325 RESID 8 (H): N 114.319 114.319 117.505 -3.186 RESID 8 (H): HA 3.989 3.989 4.184 -0.195 RESID 8 (H): CA 60.050 60.050 60.470 -0.420 RESID 8 (H): CB 28.613 28.613 29.599 -0.986 RESID 8 (H): H 8.127 8.127 8.704 -0.577 RESID 9 (D): N 121.300 121.300 117.802 3.498 RESID 9 (D): HA 4.301 4.301 4.438 -0.137 RESID 9 (D): CA 56.455 56.455 56.813 -0.358 RESID 9 (D): CB 38.699 38.699 40.718 -2.019 RESID 9 (D): H 7.639 7.639 8.411 -0.772 RESID 10 (A): N 123.991 123.991 120.351 3.640 RESID 10 (A): HA 3.719 3.719 4.200 -0.481 RESID 10 (A): CA 54.331 54.331 54.880 -0.549 RESID 10 (A): CB 17.549 17.549 18.692 -1.143 RESID 10 (A): H 8.820 8.820 8.435 0.385 RESID 11 (Q): N 118.128 118.128 116.482 1.646 RESID 11 (Q): HA 3.933 3.933 4.192 -0.259 RESID 11 (Q): CA 59.389 59.389 57.603 1.786 RESID 11 (Q): CB 27.948 27.948 28.404 -0.456 RESID 11 (Q): H 8.353 8.353 7.657 0.696 RESID 12 (E): N 119.307 119.307 120.898 -1.591 RESID 12 (E): HA 4.023 4.023 4.265 -0.242 RESID 12 (E): CA 58.476 58.476 58.761 -0.285 RESID 12 (E): CB 28.532 28.532 30.028 -1.496 RESID 12 (E): H 7.197 7.197 7.672 -0.475 RESID 13 (L): N 120.635 120.635 118.447 2.188 RESID 13 (L): HA 3.821 3.821 4.139 -0.318 RESID 13 (L): CA 57.065 57.065 58.239 -1.174 RESID 13 (L): CB 40.890 40.890 41.336 -0.446 RESID 13 (L): H 7.554 7.554 7.544 0.010 RESID 14 (I): N 123.021 123.021 119.701 3.320 RESID 14 (I): HA 3.827 3.827 3.872 -0.045 RESID 14 (I): CA 64.053 64.053 64.787 -0.734 RESID 14 (I): CB 38.115 38.115 37.511 0.604 RESID 14 (I): H 8.710 8.710 7.668 1.042 RESID 15 (A): N 124.504 124.504 120.478 4.026 RESID 15 (A): HA 4.115 4.115 4.153 -0.038 RESID 15 (A): CA 54.257 54.257 53.997 0.260 RESID 15 (A): CB 17.040 17.040 18.496 -1.456 RESID 15 (A): H 7.758 7.758 7.704 0.054 RESID 16 (R): N 115.990 115.990 116.850 -0.860 RESID 16 (R): HA 4.348 4.348 4.382 -0.034 RESID 16 (R): CA 55.416 55.416 56.702 -1.286 RESID 16 (R): CB 29.762 29.762 31.197 -1.435 RESID 16 (R): H 7.252 7.252 7.999 -0.747 RESID 17 (G): N 107.981 107.981 105.517 2.464 RESID 17 (G): CA 44.854 44.854 44.351 0.503 RESID 17 (G): H 7.748 7.748 7.547 0.201 RESID 18 (A): N 123.914 123.914 123.644 0.270 RESID 18 (A): HA 4.221 4.221 4.302 -0.081 RESID 18 (A): CA 52.270 52.270 52.508 -0.238 RESID 18 (A): CB 18.638 18.638 19.874 -1.236 RESID 18 (A): H 7.940 7.940 8.183 -0.243 RESID 19 (K): N 119.436 119.436 120.383 -0.947 RESID 19 (K): HA 4.301 4.301 4.567 -0.266 RESID 19 (K): CA 53.105 53.105 55.030 -1.925 RESID 19 (K): CB 32.856 32.856 36.396 -3.540 RESID 19 (K): H 7.565 7.565 7.704 -0.139 RESID 20 (L): N 127.401 127.401 122.458 4.943 RESID 20 (L): HA 5.042 5.042 4.532 0.510 RESID 20 (L): CA 52.314 52.314 54.053 -1.739 RESID 20 (L): CB 43.234 43.234 45.854 -2.620 RESID 20 (L): H 8.727 8.727 8.232 0.495 RESID 21 (I): N 128.186 128.186 121.960 6.226 RESID 21 (I): HA 4.547 4.547 4.309 0.238 RESID 21 (I): CA 59.589 59.589 59.464 0.125 RESID 21 (I): CB 38.545 38.545 42.377 -3.832 RESID 21 (I): H 9.366 9.366 7.957 1.409 RESID 22 (D): N 129.968 129.968 125.506 4.462 RESID 22 (D): HA 3.803 3.803 5.409 -1.606 RESID 22 (D): CA 51.435 51.435 52.608 -1.173 RESID 22 (D): CB 42.062 42.062 42.921 -0.859 RESID 22 (D): H 8.583 8.583 8.112 0.471 RESID 23 (I): N 116.266 116.266 121.188 -4.922 RESID 23 (I): HA 5.229 5.229 4.769 0.460 RESID 23 (I): CA 59.374 59.374 59.301 0.073 RESID 23 (I): CB 37.327 37.327 37.137 0.190 RESID 23 (I): H 7.836 7.836 7.966 -0.130 RESID 24 (R): N 125.001 125.001 121.738 3.263 RESID 24 (R): HA 4.116 4.116 4.535 -0.419 RESID 24 (R): CA 55.943 55.943 53.589 2.354 RESID 24 (R): CB 30.135 30.135 30.906 -0.771 RESID 24 (R): H 8.195 8.195 7.926 0.269 RESID 25 (D): N 112.839 112.839 119.258 -6.419 RESID 25 (D): HA 4.545 4.545 4.470 0.075 RESID 25 (D): CA 53.870 53.870 54.795 -0.925 RESID 25 (D): CB 41.327 41.327 41.044 0.283 RESID 25 (D): H 7.660 7.660 8.384 -0.724 RESID 26 (A): N 122.145 122.145 123.475 -1.330 RESID 26 (A): HA 3.897 3.897 4.391 -0.494 RESID 26 (A): CA 54.958 54.958 53.255 1.703 RESID 26 (A): CB 17.520 17.520 20.385 -2.865 RESID 26 (A): H 8.766 8.766 8.370 0.396 RESID 27 (D): N 115.380 115.380 117.512 -2.132 RESID 27 (D): HA 4.299 4.299 4.494 -0.195 RESID 27 (D): CA 56.451 56.451 56.074 0.377 RESID 27 (D): CB 39.156 39.156 40.219 -1.063 RESID 27 (D): H 8.686 8.686 8.404 0.282 RESID 28 (E): N 120.081 120.081 118.440 1.641 RESID 28 (E): HA 4.086 4.086 4.236 -0.150 RESID 28 (E): CA 58.389 58.389 57.878 0.511 RESID 28 (E): CB 28.728 28.728 30.116 -1.388 RESID 28 (E): H 7.397 7.397 8.530 -1.133 RESID 29 (Y): N 121.205 121.205 117.881 3.324 RESID 29 (Y): HA 4.083 4.083 4.635 -0.552 RESID 29 (Y): CA 60.378 60.378 56.808 3.570 RESID 29 (Y): CB 38.699 38.699 38.609 0.090 RESID 29 (Y): H 7.506 7.506 7.838 -0.332 RESID 30 (L): N 118.828 118.828 120.196 -1.368 RESID 30 (L): HA 3.850 3.850 3.954 -0.104 RESID 30 (L): CA 56.348 56.348 57.162 -0.814 RESID 30 (L): CB 41.220 41.220 42.037 -0.817 RESID 30 (L): H 8.211 8.211 7.649 0.562 RESID 31 (R): N 118.220 118.220 118.193 0.027 RESID 31 (R): HA 4.101 4.101 4.144 -0.043 RESID 31 (R): CA 58.365 58.365 57.807 0.558 RESID 31 (R): CB 30.074 30.074 30.367 -0.293 RESID 31 (R): H 7.120 7.120 8.190 -1.070 RESID 32 (E): N 117.980 117.980 117.434 0.546 RESID 32 (E): HA 4.884 4.884 3.963 0.921 RESID 32 (E): CA 55.339 55.339 57.394 -2.055 RESID 32 (E): CB 31.698 31.698 29.746 1.952 RESID 32 (E): H 7.506 7.506 8.158 -0.652 RESID 33 (H): N 118.257 118.257 117.332 0.925 RESID 33 (H): HA 4.643 4.643 4.675 -0.032 RESID 33 (H): CA 53.766 53.766 54.277 -0.511 RESID 33 (H): CB 29.940 29.940 32.641 -2.700 RESID 33 (H): H 8.269 8.269 8.114 0.155 RESID 34 (I): N 127.809 127.809 117.484 10.325 RESID 34 (I): HA 3.920 3.920 4.440 -0.520 RESID 34 (I): CA 59.648 59.648 58.372 1.276 RESID 34 (I): CB 37.959 37.959 41.486 -3.527 RESID 34 (I): H 9.989 9.989 8.241 1.748 RESID 35 (P): HA 4.198 4.198 4.284 -0.086 RESID 36 (E): N 114.414 114.414 118.461 -4.047 RESID 36 (E): HA 4.082 4.082 4.328 -0.246 RESID 36 (E): CA 57.861 57.861 56.111 1.750 RESID 36 (E): CB 28.109 28.109 29.806 -1.698 RESID 36 (E): H 8.557 8.557 8.027 0.530 RESID 37 (A): N 122.882 122.882 124.599 -1.717 RESID 37 (A): HA 4.439 4.439 4.647 -0.208 RESID 37 (A): CA 52.005 52.005 51.568 0.437 RESID 37 (A): CB 20.438 20.438 20.772 -0.334 RESID 37 (A): H 8.096 8.096 7.926 0.170 RESID 38 (D): N 124.471 124.471 118.225 6.246 RESID 38 (D): HA 4.844 4.844 5.085 -0.241 RESID 38 (D): CA 52.614 52.614 53.785 -1.171 RESID 38 (D): CB 44.407 44.407 43.812 0.595 RESID 38 (D): H 9.004 9.004 8.408 0.596 RESID 39 (L): N 123.936 123.936 125.468 -1.532 RESID 39 (L): HA 4.328 4.328 4.649 -0.321 RESID 39 (L): CA 54.037 54.037 56.024 -1.987 RESID 39 (L): CB 41.220 41.220 42.858 -1.638 RESID 39 (L): H 8.125 8.125 8.748 -0.623 RESID 40 (A): N 131.297 131.297 125.751 5.546 RESID 40 (A): HA 4.408 4.408 4.579 -0.171 RESID 40 (A): CA 48.784 48.784 50.722 -1.938 RESID 40 (A): CB 17.979 17.979 19.768 -1.789 RESID 40 (A): H 8.654 8.654 8.903 -0.249 RESID 41 (P): HA 4.101 4.101 4.622 -0.521 RESID 41 (P): CA 61.391 61.391 62.172 -0.781 RESID 41 (P): CB 32.097 32.097 33.185 -1.089 RESID 42 (L): N 125.312 125.312 120.120 5.192 RESID 42 (L): HA 3.871 3.871 3.875 -0.004 RESID 42 (L): CA 57.861 57.861 58.485 -0.624 RESID 42 (L): CB 40.941 40.941 41.390 -0.449 RESID 42 (L): H 8.285 8.285 8.517 -0.232 RESID 43 (S): N 110.669 110.669 114.134 -3.465 RESID 43 (S): HA 4.106 4.106 4.136 -0.030 RESID 43 (S): CA 60.497 60.497 61.050 -0.553 RESID 43 (S): CB 61.391 61.391 62.609 -1.218 RESID 43 (S): H 8.453 8.453 8.135 0.318 RESID 44 (V): N 123.933 123.933 122.280 1.653 RESID 44 (V): HA 3.821 3.821 3.811 0.010 RESID 44 (V): CA 64.752 64.752 66.003 -1.251 RESID 44 (V): CB 31.135 31.135 31.568 -0.433 RESID 44 (V): H 7.156 7.156 7.891 -0.735 RESID 45 (L): N 121.150 121.150 119.113 2.037 RESID 45 (L): HA 3.767 3.767 4.139 -0.372 RESID 45 (L): CA 56.599 56.599 57.423 -0.824 RESID 45 (L): CB 40.890 40.890 41.233 -0.343 RESID 45 (L): H 7.997 7.997 9.016 -1.019 RESID 46 (E): N 116.256 116.256 119.026 -2.770 RESID 46 (E): HA 3.678 3.678 4.275 -0.597 RESID 46 (E): CA 58.365 58.365 58.465 -0.100 RESID 46 (E): CB 29.622 29.622 29.810 -0.188 RESID 46 (E): H 8.501 8.501 8.117 0.384 RESID 47 (Q): N 117.261 117.261 117.366 -0.105 RESID 47 (Q): HA 4.216 4.216 4.279 -0.063 RESID 47 (Q): CA 56.852 56.852 57.755 -0.902 RESID 47 (Q): CB 29.119 29.119 29.859 -0.740 RESID 47 (Q): H 7.407 7.407 8.118 -0.711 RESID 48 (S): N 111.890 111.890 112.338 -0.448 RESID 48 (S): HA 4.641 4.641 4.582 0.059 RESID 48 (S): CA 57.956 57.956 58.555 -0.599 RESID 48 (S): CB 63.912 63.912 65.057 -1.145 RESID 48 (S): H 8.566 8.566 8.401 0.165 RESID 49 (G): N 111.545 111.545 110.213 1.332 RESID 49 (G): CA 43.894 43.894 44.554 -0.660 RESID 49 (G): H 7.836 7.836 7.886 -0.050 RESID 50 (L): N 121.541 121.541 124.589 -3.048 RESID 50 (L): HA 4.239 4.239 4.263 -0.024 RESID 50 (L): CA 51.985 51.985 54.688 -2.703 RESID 50 (L): CB 42.648 42.648 41.348 1.300 RESID 50 (L): H 8.564 8.564 8.405 0.159 RESID 51 (P): HA 4.243 4.243 4.518 -0.275 RESID 51 (P): CB 31.639 31.639 32.502 -0.863 RESID 52 (A): N 127.008 127.008 127.939 -0.931 RESID 52 (A): HA 3.790 3.790 3.998 -0.208 RESID 52 (A): CA 54.835 54.835 54.643 0.192 RESID 52 (A): CB 17.715 17.715 18.646 -0.931 RESID 52 (A): H 8.564 8.564 8.662 -0.098 RESID 53 (K): N 114.535 114.535 115.380 -0.845 RESID 53 (K): HA 4.106 4.106 4.067 0.039 RESID 53 (K): CA 56.852 56.852 58.096 -1.244 RESID 53 (K): CB 31.386 31.386 31.747 -0.361 RESID 53 (K): H 8.364 8.364 8.329 0.035 RESID 54 (L): N 118.515 118.515 117.409 1.106 RESID 54 (L): HA 4.247 4.247 4.533 -0.286 RESID 54 (L): CA 53.338 53.338 53.412 -0.074 RESID 54 (L): CB 40.890 40.890 42.176 -1.286 RESID 54 (L): H 7.745 7.745 7.416 0.329 RESID 55 (R): N 117.612 117.612 121.397 -3.785 RESID 55 (R): HA 3.927 3.927 4.468 -0.541 RESID 55 (R): CA 56.832 56.832 55.640 1.192 RESID 55 (R): CB 28.610 28.610 31.580 -2.970 RESID 55 (R): H 6.938 6.938 7.662 -0.724 RESID 56 (H): N 123.269 123.269 123.199 0.070 RESID 56 (H): HA 4.614 4.614 4.830 -0.216 RESID 56 (H): CA 54.835 54.835 55.401 -0.566 RESID 56 (H): CB 32.648 32.648 31.866 0.781 RESID 56 (H): H 7.237 7.237 8.531 -1.294 RESID 57 (E): N 120.895 120.895 117.792 3.103 RESID 57 (E): HA 3.976 3.976 4.465 -0.489 RESID 57 (E): CA 58.871 58.871 56.576 2.295 RESID 57 (E): CB 29.158 29.158 31.156 -1.998 RESID 57 (E): H 7.625 7.625 8.870 -1.245 RESID 58 (Q): N 118.485 118.485 115.671 2.814 RESID 58 (Q): HA 5.425 5.425 5.125 0.300 RESID 58 (Q): CA 54.910 54.910 54.621 0.289 RESID 58 (Q): CB 32.285 32.285 30.291 1.994 RESID 58 (Q): H 8.335 8.335 7.735 0.600 RESID 59 (I): N 123.505 123.505 118.725 4.780 RESID 59 (I): HA 4.492 4.492 5.226 -0.734 RESID 59 (I): CA 58.869 58.869 58.503 0.366 RESID 59 (I): CB 42.332 42.332 41.522 0.810 RESID 59 (I): H 8.704 8.704 8.204 0.500 RESID 60 (I): N 126.464 126.464 115.701 10.763 RESID 60 (I): HA 4.954 4.954 4.600 0.354 RESID 60 (I): CA 57.357 57.357 59.982 -2.625 RESID 60 (I): CB 39.131 39.131 42.396 -3.265 RESID 60 (I): H 9.006 9.006 7.471 1.535 RESID 61 (F): N 124.441 124.441 120.274 4.167 RESID 61 (F): HA 5.795 5.795 5.029 0.766 RESID 61 (F): CA 56.131 56.131 56.986 -0.855 RESID 61 (F): CB 42.879 42.879 43.278 -0.399 RESID 61 (F): H 8.938 8.938 8.227 0.711 RESID 62 (H): N 117.494 117.494 118.930 -1.436 RESID 62 (H): HA 5.928 5.928 5.084 0.844 RESID 62 (H): CA 53.322 53.322 54.435 -1.113 RESID 62 (H): CB 35.673 35.673 33.145 2.528 RESID 62 (H): H 9.230 9.230 8.683 0.547 RESID 63 (C): N 120.220 120.220 118.589 1.631 RESID 63 (C): HA 5.033 5.033 4.716 0.317 RESID 63 (C): CA 56.131 56.131 57.333 -1.202 RESID 63 (C): CB 28.109 28.109 31.485 -3.376 RESID 63 (C): H 8.131 8.131 8.827 -0.696 RESID 65 (A): N 119.272 119.272 119.300 -0.028 RESID 65 (A): HA 5.063 5.063 4.433 0.630 RESID 65 (A): CA 49.793 49.793 51.616 -1.823 RESID 65 (A): CB 19.775 19.775 18.455 1.320 RESID 65 (A): H 8.967 8.967 7.454 1.513 RESID 66 (G): N 113.296 113.296 109.288 4.008 RESID 66 (G): CA 44.934 44.934 45.523 -0.589 RESID 66 (G): H 8.778 8.778 7.796 0.982 RESID 67 (K): N 121.300 121.300 119.542 1.758 RESID 67 (K): HA 4.211 4.211 3.802 0.409 RESID 67 (K): H 8.111 8.111 8.431 -0.320 RESID 68 (R): N 126.092 126.092 119.817 6.275 RESID 68 (R): H 9.067 9.067 8.540 0.527 RESID 69 (T): N 117.153 117.153 114.154 2.999 RESID 69 (T): HA 3.576 3.576 4.394 -0.818 RESID 69 (T): CA 65.397 65.397 63.310 2.087 RESID 69 (T): CB 66.938 66.938 69.386 -2.448 RESID 69 (T): H 10.233 10.233 7.927 2.306 RESID 70 (S): N 113.686 113.686 116.749 -3.063 RESID 70 (S): HA 4.091 4.091 4.336 -0.245 RESID 70 (S): CA 61.391 61.391 60.344 1.047 RESID 70 (S): CB 65.425 65.425 62.688 2.737 RESID 70 (S): H 7.322 7.322 8.312 -0.990 RESID 71 (N): N 118.257 118.257 118.614 -0.357 RESID 71 (N): HA 4.177 4.177 4.490 -0.313 RESID 71 (N): CA 54.736 54.736 55.509 -0.773 RESID 71 (N): CB 38.391 38.391 38.616 -0.225 RESID 71 (N): H 7.863 7.863 8.632 -0.769 RESID 72 (N): N 115.529 115.529 115.496 0.033 RESID 72 (N): HA 5.127 5.127 4.909 0.218 RESID 72 (N): CA 52.173 52.173 52.883 -0.710 RESID 72 (N): CB 39.165 39.165 38.992 0.173 RESID 72 (N): H 7.238 7.238 7.935 -0.697 RESID 73 (A): N 125.388 125.388 122.950 2.438 RESID 73 (A): HA 3.639 3.639 4.103 -0.464 RESID 73 (A): CA 56.133 56.133 54.189 1.944 RESID 73 (A): CB 18.528 18.528 19.330 -0.802 RESID 73 (A): H 7.081 7.081 7.510 -0.429 RESID 74 (D): N 115.501 115.501 119.770 -4.269 RESID 74 (D): HA 4.135 4.135 4.442 -0.307 RESID 74 (D): CA 55.891 55.891 57.490 -1.599 RESID 74 (D): CB 38.699 38.699 40.857 -2.158 RESID 74 (D): H 8.346 8.346 8.428 -0.082 RESID 75 (K): N 122.469 122.469 119.311 3.158 RESID 75 (K): HA 4.024 4.024 4.049 -0.025 RESID 75 (K): CA 57.861 57.861 58.624 -0.763 RESID 75 (K): CB 31.660 31.660 31.981 -0.321 RESID 75 (K): H 7.583 7.583 8.234 -0.651 RESID 76 (L): N 119.196 119.196 117.906 1.290 RESID 76 (L): HA 3.570 3.570 3.925 -0.355 RESID 76 (L): CA 56.852 56.852 57.353 -0.501 RESID 76 (L): CB 39.245 39.245 41.405 -2.160 RESID 76 (L): H 8.069 8.069 7.348 0.721 RESID 77 (A): N 120.302 120.302 120.326 -0.024 RESID 77 (A): HA 3.985 3.985 4.121 -0.136 RESID 77 (A): CA 53.794 53.794 54.205 -0.411 RESID 77 (A): CB 17.353 17.353 18.556 -1.203 RESID 77 (A): H 8.063 8.063 7.566 0.497 RESID 78 (A): N 119.602 119.602 117.758 1.844 RESID 78 (A): HA 4.138 4.138 4.330 -0.192 RESID 78 (A): CA 54.049 54.049 52.881 1.168 RESID 78 (A): CB 17.520 17.520 19.303 -1.783 RESID 78 (A): H 7.274 7.274 7.652 -0.378 RESID 79 (I): N 118.809 118.809 119.489 -0.680 RESID 79 (I): HA 3.798 3.798 3.943 -0.145 RESID 79 (I): CA 63.354 63.354 63.257 0.097 RESID 79 (I): CB 38.422 38.422 39.078 -0.656 RESID 79 (I): H 8.170 8.170 7.740 0.430 RESID 80 (A): N 118.736 118.736 120.107 -1.371 RESID 80 (A): HA 4.412 4.412 4.629 -0.217 RESID 80 (A): CA 50.801 50.801 50.181 0.620 RESID 80 (A): CB 19.537 19.537 18.369 1.168 RESID 80 (A): H 7.857 7.857 7.576 0.281 RESID 81 (A): N 124.485 124.485 122.411 2.074 RESID 81 (A): HA 4.353 4.353 5.073 -0.720 RESID 81 (A): CA 51.305 51.305 49.285 2.020 RESID 81 (A): CB 16.511 16.511 18.770 -2.259 RESID 81 (A): H 7.191 7.191 7.499 -0.308 RESID 82 (P): CA 62.903 62.903 62.965 -0.062 RESID 83 (A): N 128.367 128.367 122.626 5.741 RESID 83 (A): HA 4.058 4.058 4.027 0.031 RESID 83 (A): CA 52.314 52.314 52.784 -0.470 RESID 83 (A): CB 19.001 19.001 19.287 -0.286 RESID 83 (A): H 8.472 8.472 7.667 0.805 RESID 84 (E): N 122.108 122.108 122.818 -0.710 RESID 84 (E): HA 4.164 4.164 4.301 -0.137 RESID 84 (E): CA 55.937 55.937 56.762 -0.825 RESID 84 (E): CB 30.213 30.213 30.322 -0.109 RESID 84 (E): H 8.106 8.106 7.952 0.154 RESID 85 (I): N 122.808 122.808 121.928 0.880 RESID 85 (I): HA 5.211 5.211 4.525 0.686 RESID 85 (I): CA 58.365 58.365 58.279 0.086 RESID 85 (I): CB 39.707 39.707 39.937 -0.230 RESID 85 (I): H 7.850 7.850 8.191 -0.341 RESID 86 (F): N 122.937 122.937 120.381 2.556 RESID 86 (F): HA 5.388 5.388 4.827 0.561 RESID 86 (F): CA 54.509 54.509 55.730 -1.221 RESID 86 (F): CB 42.878 42.878 42.135 0.743 RESID 86 (F): H 9.004 9.004 7.912 1.092 RESID 87 (L): N 120.712 120.712 118.125 2.587 RESID 87 (L): HA 5.295 5.295 4.849 0.446 RESID 87 (L): CA 51.810 51.810 54.016 -2.206 RESID 87 (L): CB 42.059 42.059 44.398 -2.340 RESID 87 (L): H 8.785 8.785 9.019 -0.234 RESID 88 (L): N 124.779 124.779 122.592 2.187 RESID 88 (L): HA 4.434 4.434 4.960 -0.526 RESID 88 (L): CA 54.331 54.331 53.849 0.482 RESID 88 (L): CB 42.648 42.648 43.329 -0.681 RESID 88 (L): H 8.243 8.243 8.180 0.063 RESID 89 (E): N 112.478 112.478 124.178 -11.700 RESID 89 (E): HA 3.881 3.881 4.158 -0.277 RESID 89 (E): H 9.343 9.343 8.437 0.906 RESID 90 (D): N 120.709 120.709 120.059 0.650 RESID 90 (D): HA 4.168 4.168 4.500 -0.332 RESID 90 (D): H 9.062 9.062 8.044 1.018 RESID 91 (G): N 105.049 105.049 109.847 -4.798 RESID 91 (G): CA 46.263 46.263 46.572 -0.309 RESID 91 (G): H 7.848 7.848 8.372 -0.524 RESID 92 (I): N 122.127 122.127 120.435 1.692 RESID 92 (I): HA 3.811 3.811 3.972 -0.161 RESID 92 (I): CA 62.656 62.656 64.104 -1.448 RESID 92 (I): CB 37.243 37.243 38.183 -0.940 RESID 92 (I): H 8.077 8.077 8.786 -0.709 RESID 93 (D): N 127.038 127.038 118.367 8.671 RESID 93 (D): HA 4.452 4.452 4.545 -0.093 RESID 93 (D): CA 57.357 57.357 57.822 -0.465 RESID 93 (D): CB 38.194 38.194 40.512 -2.318 RESID 93 (D): H 9.094 9.094 8.612 0.482 RESID 94 (G): N 111.411 111.411 107.584 3.827 RESID 94 (G): CA 44.750 44.750 46.022 -1.272 RESID 94 (G): H 8.047 8.047 7.921 0.126 RESID 95 (W): N 127.574 127.574 122.622 4.952 RESID 95 (W): HA 3.738 3.738 4.472 -0.734 RESID 95 (W): CA 60.852 60.852 58.345 2.507 RESID 95 (W): CB 28.613 28.613 30.387 -1.774 RESID 95 (W): H 7.918 7.918 8.415 -0.497 RESID 96 (K): N 117.374 117.374 119.250 -1.876 RESID 96 (K): HA 4.079 4.079 4.163 -0.084 RESID 96 (K): CA 59.091 59.091 57.793 1.298 RESID 96 (K): H 8.625 8.625 7.909 0.716 RESID 97 (K): N 123.490 123.490 118.509 4.981 RESID 97 (K): HA 4.021 4.021 4.160 -0.139 RESID 97 (K): CB 31.542 31.542 32.058 -0.516 RESID 97 (K): H 8.233 8.233 8.411 -0.178 RESID 98 (A): N 120.321 120.321 120.140 0.181 RESID 98 (A): HA 4.248 4.248 4.554 -0.306 RESID 98 (A): CA 51.305 51.305 51.226 0.079 RESID 98 (A): CB 17.744 17.744 18.811 -1.067 RESID 98 (A): H 7.480 7.480 7.229 0.251 RESID 99 (G): N 106.984 106.984 108.526 -1.542 RESID 99 (G): CA 44.246 44.246 45.718 -1.472 RESID 99 (G): H 7.867 7.867 7.569 0.298 RESID 100 (L): N 122.993 122.993 119.845 3.148 RESID 100 (L): HA 4.277 4.277 4.329 -0.052 RESID 100 (L): CA 52.314 52.314 50.893 1.421 RESID 100 (L): CB 36.786 36.786 42.434 -5.648 RESID 100 (L): H 6.958 6.958 7.153 -0.195 RESID 101 (P): HA 4.492 4.492 4.558 -0.066 RESID 101 (P): CB 32.097 32.097 32.034 0.063 RESID 102 (V): N 111.514 111.514 116.904 -5.390 RESID 102 (V): HA 4.367 4.367 4.444 -0.076 RESID 102 (V): CA 58.869 58.869 59.881 -1.012 RESID 102 (V): CB 35.351 35.351 32.206 3.145 RESID 102 (V): H 7.988 7.988 8.463 -0.475 RESID 103 (A): N 126.676 126.676 123.655 3.021 RESID 103 (A): HA 4.524 4.524 4.292 0.232 RESID 103 (A): CA 49.793 49.793 51.903 -2.110 RESID 103 (A): CB 18.600 18.600 17.708 0.892 RESID 103 (A): H 8.919 8.919 8.311 0.608 RESID 104 (V): N 121.148 121.148 124.505 -3.357 RESID 104 (V): HA 4.475 4.475 4.076 0.399 RESID 104 (V): CA 59.374 59.374 60.675 -1.301 RESID 104 (V): CB 33.884 33.884 32.993 0.891 RESID 104 (V): H 8.241 8.241 7.821 0.420 RESID 105 (N): N 123.816 123.816 118.773 5.043 RESID 105 (N): HA 4.674 4.674 4.483 0.191 RESID 105 (N): CA 53.200 53.200 55.775 -2.575 RESID 105 (N): CB 37.959 37.959 38.522 -0.563 RESID 105 (N): H 8.150 8.150 8.515 -0.365 RESID 106 (K): N 123.804 123.804 115.878 7.926 RESID 106 (K): H 8.340 8.340 7.817 0.523 N HA C CA CB H RESID 3 (T): -3.031 -0.134 ----- 0.756 -0.566 -0.619 RESID 4 (T): 5.842 0.086 ----- 1.376 -0.862 0.278 RESID 5 (I): -1.394 0.346 ----- -1.317 0.782 0.753 RESID 6 (S): 10.558 0.245 ----- ----- ----- 0.421 RESID 7 (P): ----- -0.742 ----- 2.909 -1.325 ----- RESID 8 (H): -3.186 -0.195 ----- -0.420 -0.986 -0.577 RESID 9 (D): 3.498 -0.137 ----- -0.358 -2.019 -0.772 RESID 10 (A): 3.640 -0.481 ----- -0.549 -1.143 0.385 RESID 11 (Q): 1.646 -0.259 ----- 1.786 -0.456 0.696 RESID 12 (E): -1.591 -0.242 ----- -0.285 -1.496 -0.475 RESID 13 (L): 2.188 -0.318 ----- -1.174 -0.446 0.010 RESID 14 (I): 3.320 -0.045 ----- -0.734 0.604 1.042 RESID 15 (A): 4.026 -0.038 ----- 0.260 -1.456 0.054 RESID 16 (R): -0.860 -0.034 ----- -1.286 -1.435 -0.747 RESID 17 (G): 2.464 ----- ----- 0.503 ----- 0.201 RESID 18 (A): 0.270 -0.081 ----- -0.238 -1.236 -0.243 RESID 19 (K): -0.947 -0.266 ----- -1.925 -3.540 -0.139 RESID 20 (L): 4.943 0.510 ----- -1.739 -2.620 0.495 RESID 21 (I): 6.226 0.238 ----- 0.125 -3.832 1.409 RESID 22 (D): 4.462 -1.606 ----- -1.173 -0.859 0.471 RESID 23 (I): -4.922 0.460 ----- 0.073 0.190 -0.130 RESID 24 (R): 3.263 -0.419 ----- 2.354 -0.771 0.269 RESID 25 (D): -6.419 0.075 ----- -0.925 0.283 -0.724 RESID 26 (A): -1.330 -0.494 ----- 1.703 -2.865 0.396 RESID 27 (D): -2.132 -0.195 ----- 0.377 -1.063 0.282 RESID 28 (E): 1.641 -0.150 ----- 0.511 -1.388 -1.133 RESID 29 (Y): 3.324 -0.552 ----- 3.570 0.090 -0.332 RESID 30 (L): -1.368 -0.104 ----- -0.814 -0.817 0.562 RESID 31 (R): 0.027 -0.043 ----- 0.558 -0.293 -1.070 RESID 32 (E): 0.546 0.921 ----- -2.055 1.952 -0.652 RESID 33 (H): 0.925 -0.032 ----- -0.511 -2.700 0.155 RESID 34 (I): 10.325 -0.520 ----- 1.276 -3.527 1.748 RESID 35 (P): ----- -0.086 ----- ----- ----- ----- RESID 36 (E): -4.047 -0.246 ----- 1.750 -1.698 0.530 RESID 37 (A): -1.717 -0.208 ----- 0.437 -0.334 0.170 RESID 38 (D): 6.246 -0.241 ----- -1.171 0.595 0.596 RESID 39 (L): -1.532 -0.321 ----- -1.987 -1.638 -0.623 RESID 40 (A): 5.546 -0.171 ----- -1.938 -1.789 -0.249 RESID 41 (P): ----- -0.521 ----- -0.781 -1.089 ----- RESID 42 (L): 5.192 -0.004 ----- -0.624 -0.449 -0.232 RESID 43 (S): -3.465 -0.030 ----- -0.553 -1.218 0.318 RESID 44 (V): 1.653 0.010 ----- -1.251 -0.433 -0.735 RESID 45 (L): 2.037 -0.372 ----- -0.824 -0.343 -1.019 RESID 46 (E): -2.770 -0.597 ----- -0.100 -0.188 0.384 RESID 47 (Q): -0.105 -0.063 ----- -0.902 -0.740 -0.711 RESID 48 (S): -0.448 0.059 ----- -0.599 -1.145 0.165 RESID 49 (G): 1.332 ----- ----- -0.660 ----- -0.050 RESID 50 (L): -3.048 -0.024 ----- -2.703 1.300 0.159 RESID 51 (P): ----- -0.275 ----- ----- -0.863 ----- RESID 52 (A): -0.931 -0.208 ----- 0.192 -0.931 -0.098 RESID 53 (K): -0.845 0.039 ----- -1.244 -0.361 0.035 RESID 54 (L): 1.106 -0.286 ----- -0.074 -1.286 0.329 RESID 55 (R): -3.785 -0.541 ----- 1.192 -2.970 -0.724 RESID 56 (H): 0.070 -0.216 ----- -0.566 0.781 -1.294 RESID 57 (E): 3.103 -0.489 ----- 2.295 -1.998 -1.245 RESID 58 (Q): 2.814 0.300 ----- 0.289 1.994 0.600 RESID 59 (I): 4.780 -0.734 ----- 0.366 0.810 0.500 RESID 60 (I): 10.763 0.354 ----- -2.625 -3.265 1.535 RESID 61 (F): 4.167 0.766 ----- -0.855 -0.399 0.711 RESID 62 (H): -1.436 0.844 ----- -1.113 2.528 0.547 RESID 63 (C): 1.631 0.317 ----- -1.202 -3.376 -0.696 RESID 65 (A): -0.028 0.630 ----- -1.823 1.320 1.513 RESID 66 (G): 4.008 ----- ----- -0.589 ----- 0.982 RESID 67 (K): 1.758 0.409 ----- ----- ----- -0.320 RESID 68 (R): 6.275 ----- ----- ----- ----- 0.527 RESID 69 (T): 2.999 -0.818 ----- 2.087 -2.448 2.306 RESID 70 (S): -3.063 -0.245 ----- 1.047 2.737 -0.990 RESID 71 (N): -0.357 -0.313 ----- -0.773 -0.225 -0.769 RESID 72 (N): 0.033 0.218 ----- -0.710 0.173 -0.697 RESID 73 (A): 2.438 -0.464 ----- 1.944 -0.802 -0.429 RESID 74 (D): -4.269 -0.307 ----- -1.599 -2.158 -0.082 RESID 75 (K): 3.158 -0.025 ----- -0.763 -0.321 -0.651 RESID 76 (L): 1.290 -0.355 ----- -0.501 -2.160 0.721 RESID 77 (A): -0.024 -0.136 ----- -0.411 -1.203 0.497 RESID 78 (A): 1.844 -0.192 ----- 1.168 -1.783 -0.378 RESID 79 (I): -0.680 -0.145 ----- 0.097 -0.656 0.430 RESID 80 (A): -1.371 -0.217 ----- 0.620 1.168 0.281 RESID 81 (A): 2.074 -0.720 ----- 2.020 -2.259 -0.308 RESID 82 (P): ----- ----- ----- -0.062 ----- ----- RESID 83 (A): 5.741 0.031 ----- -0.470 -0.286 0.805 RESID 84 (E): -0.710 -0.137 ----- -0.825 -0.109 0.154 RESID 85 (I): 0.880 0.686 ----- 0.086 -0.230 -0.341 RESID 86 (F): 2.556 0.561 ----- -1.221 0.743 1.092 RESID 87 (L): 2.587 0.446 ----- -2.206 -2.340 -0.234 RESID 88 (L): 2.187 -0.526 ----- 0.482 -0.681 0.063 RESID 89 (E): -11.700 -0.277 ----- ----- ----- 0.906 RESID 90 (D): 0.650 -0.332 ----- ----- ----- 1.018 RESID 91 (G): -4.798 ----- ----- -0.309 ----- -0.524 RESID 92 (I): 1.692 -0.161 ----- -1.448 -0.940 -0.709 RESID 93 (D): 8.671 -0.093 ----- -0.465 -2.318 0.482 RESID 94 (G): 3.827 ----- ----- -1.272 ----- 0.126 RESID 95 (W): 4.952 -0.734 ----- 2.507 -1.774 -0.497 RESID 96 (K): -1.876 -0.084 ----- 1.298 ----- 0.716 RESID 97 (K): 4.981 -0.139 ----- ----- -0.516 -0.178 RESID 98 (A): 0.181 -0.306 ----- 0.079 -1.067 0.251 RESID 99 (G): -1.542 ----- ----- -1.472 ----- 0.298 RESID 100 (L): 3.148 -0.052 ----- 1.421 -5.648 -0.195 RESID 101 (P): ----- -0.066 ----- ----- 0.063 ----- RESID 102 (V): -5.390 -0.076 ----- -1.012 3.145 -0.475 RESID 103 (A): 3.021 0.232 ----- -2.110 0.892 0.608 RESID 104 (V): -3.357 0.399 ----- -1.301 0.891 0.420 RESID 105 (N): 5.043 0.191 ----- -2.575 -0.563 -0.365 RESID 106 (K): 7.926 ----- ----- ----- ----- 0.523 DATA CS_STAT_INFO N RMS: 3.939 ppm Count: 98 Average Difference: -1.160 +/- 3.784 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 107 Average Difference: 0.075 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 94 Average Difference: 0.246 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.688 ppm Count: 89 Average Difference: 0.807 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 98 Average Difference: -0.070 +/- 0.688 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 119.503 1.260 RESID 2 (L): HA 4.384 4.384 4.476 -0.092 RESID 2 (L): CA 53.827 53.827 54.390 -0.563 RESID 2 (L): CB 42.229 42.229 39.635 2.594 RESID 2 (L): H 7.888 7.888 8.254 -0.366 RESID 3 (T): N 118.330 118.330 118.171 0.159 RESID 3 (T): HA 4.469 4.469 4.576 -0.107 RESID 3 (T): CA 61.391 61.391 60.687 0.704 RESID 3 (T): CB 69.496 69.496 70.307 -0.811 RESID 3 (T): H 7.905 7.905 7.479 0.426 RESID 4 (T): N 122.024 122.024 116.968 5.056 RESID 4 (T): HA 5.171 5.171 4.526 0.645 RESID 4 (T): CA 61.595 61.595 62.076 -0.481 RESID 4 (T): CB 69.027 69.027 70.531 -1.504 RESID 4 (T): H 8.504 8.504 8.457 0.047 RESID 5 (I): N 122.667 122.667 121.708 0.959 RESID 5 (I): HA 4.973 4.973 4.639 0.334 RESID 5 (I): CA 57.971 57.971 58.760 -0.789 RESID 5 (I): CB 41.458 41.458 41.007 0.451 RESID 5 (I): H 8.903 8.903 8.112 0.791 RESID 6 (S): N 123.156 123.156 115.981 7.175 RESID 6 (S): HA 4.785 4.785 5.108 -0.323 RESID 6 (S): H 9.138 9.138 8.306 0.832 RESID 7 (P): HA 4.004 4.004 4.432 -0.428 RESID 7 (P): CA 65.510 65.510 64.897 0.613 RESID 7 (P): CB 30.924 30.924 31.874 -0.950 RESID 8 (H): N 114.319 114.319 115.424 -1.105 RESID 8 (H): HA 3.989 3.989 4.428 -0.439 RESID 8 (H): CA 60.050 60.050 59.525 0.525 RESID 8 (H): CB 28.613 28.613 29.590 -0.977 RESID 8 (H): H 8.127 8.127 8.420 -0.293 RESID 9 (D): N 121.300 121.300 117.458 3.842 RESID 9 (D): HA 4.301 4.301 4.743 -0.442 RESID 9 (D): CA 56.455 56.455 55.171 1.284 RESID 9 (D): CB 38.699 38.699 41.625 -2.926 RESID 9 (D): H 7.639 7.639 7.739 -0.100 RESID 10 (A): N 123.991 123.991 122.807 1.184 RESID 10 (A): HA 3.719 3.719 4.140 -0.421 RESID 10 (A): CA 54.331 54.331 54.786 -0.455 RESID 10 (A): CB 17.549 17.549 18.480 -0.931 RESID 10 (A): H 8.820 8.820 7.659 1.161 RESID 11 (Q): N 118.128 118.128 115.893 2.235 RESID 11 (Q): HA 3.933 3.933 4.164 -0.231 RESID 11 (Q): CA 59.389 59.389 57.547 1.842 RESID 11 (Q): CB 27.948 27.948 28.442 -0.494 RESID 11 (Q): H 8.353 8.353 8.105 0.248 RESID 12 (E): N 119.307 119.307 120.368 -1.061 RESID 12 (E): HA 4.023 4.023 4.263 -0.240 RESID 12 (E): CA 58.476 58.476 58.545 -0.070 RESID 12 (E): CB 28.532 28.532 30.286 -1.754 RESID 12 (E): H 7.197 7.197 7.738 -0.541 RESID 13 (L): N 120.635 120.635 118.491 2.144 RESID 13 (L): HA 3.821 3.821 4.070 -0.249 RESID 13 (L): CA 57.065 57.065 58.144 -1.079 RESID 13 (L): CB 40.890 40.890 41.449 -0.559 RESID 13 (L): H 7.554 7.554 7.440 0.114 RESID 14 (I): N 123.021 123.021 119.685 3.336 RESID 14 (I): HA 3.827 3.827 3.855 -0.028 RESID 14 (I): CA 64.053 64.053 64.828 -0.775 RESID 14 (I): CB 38.115 38.115 37.729 0.386 RESID 14 (I): H 8.710 8.710 7.904 0.806 RESID 15 (A): N 124.504 124.504 119.591 4.913 RESID 15 (A): HA 4.115 4.115 4.150 -0.035 RESID 15 (A): CA 54.257 54.257 53.860 0.397 RESID 15 (A): CB 17.040 17.040 18.319 -1.279 RESID 15 (A): H 7.758 7.758 7.957 -0.199 RESID 16 (R): N 115.990 115.990 116.827 -0.837 RESID 16 (R): HA 4.348 4.348 4.343 0.005 RESID 16 (R): CA 55.416 55.416 56.864 -1.448 RESID 16 (R): CB 29.762 29.762 31.124 -1.362 RESID 16 (R): H 7.252 7.252 7.898 -0.646 RESID 17 (G): N 107.981 107.981 105.279 2.702 RESID 17 (G): CA 44.854 44.854 44.906 -0.052 RESID 17 (G): H 7.748 7.748 7.475 0.273 RESID 18 (A): N 123.914 123.914 125.454 -1.540 RESID 18 (A): HA 4.221 4.221 4.264 -0.043 RESID 18 (A): CA 52.270 52.270 53.022 -0.752 RESID 18 (A): CB 18.638 18.638 19.254 -0.616 RESID 18 (A): H 7.940 7.940 7.870 0.070 RESID 19 (K): N 119.436 119.436 123.374 -3.938 RESID 19 (K): HA 4.301 4.301 4.175 0.126 RESID 19 (K): CA 53.105 53.105 56.140 -3.035 RESID 19 (K): CB 32.856 32.856 34.538 -1.682 RESID 19 (K): H 7.565 7.565 8.393 -0.828 RESID 20 (L): N 127.401 127.401 120.604 6.797 RESID 20 (L): HA 5.042 5.042 5.388 -0.346 RESID 20 (L): CA 52.314 52.314 53.234 -0.920 RESID 20 (L): CB 43.234 43.234 45.307 -2.073 RESID 20 (L): H 8.727 8.727 8.260 0.467 RESID 21 (I): N 128.186 128.186 122.427 5.759 RESID 21 (I): HA 4.547 4.547 4.345 0.202 RESID 21 (I): CA 59.589 59.589 60.356 -0.767 RESID 21 (I): CB 38.545 38.545 43.323 -4.778 RESID 21 (I): H 9.366 9.366 8.113 1.253 RESID 22 (D): N 129.968 129.968 123.471 6.497 RESID 22 (D): HA 3.803 3.803 5.016 -1.213 RESID 22 (D): CA 51.435 51.435 53.372 -1.937 RESID 22 (D): CB 42.062 42.062 43.660 -1.599 RESID 22 (D): H 8.583 8.583 8.020 0.563 RESID 23 (I): N 116.266 116.266 119.613 -3.347 RESID 23 (I): HA 5.229 5.229 4.594 0.635 RESID 23 (I): CA 59.374 59.374 59.552 -0.178 RESID 23 (I): CB 37.327 37.327 36.446 0.881 RESID 23 (I): H 7.836 7.836 7.761 0.075 RESID 24 (R): N 125.001 125.001 120.023 4.978 RESID 24 (R): HA 4.116 4.116 4.547 -0.431 RESID 24 (R): CA 55.943 55.943 53.844 2.099 RESID 24 (R): CB 30.135 30.135 32.323 -2.188 RESID 24 (R): H 8.195 8.195 7.191 1.004 RESID 25 (D): N 112.839 112.839 120.317 -7.478 RESID 25 (D): HA 4.545 4.545 4.588 -0.043 RESID 25 (D): CA 53.870 53.870 54.479 -0.609 RESID 25 (D): CB 41.327 41.327 41.295 0.032 RESID 25 (D): H 7.660 7.660 8.197 -0.537 RESID 26 (A): N 122.145 122.145 120.361 1.784 RESID 26 (A): HA 3.897 3.897 4.455 -0.558 RESID 26 (A): CA 54.958 54.958 54.017 0.941 RESID 26 (A): CB 17.520 17.520 20.067 -2.547 RESID 26 (A): H 8.766 8.766 8.264 0.502 RESID 27 (D): N 115.380 115.380 119.231 -3.851 RESID 27 (D): HA 4.299 4.299 4.282 0.017 RESID 27 (D): CA 56.451 56.451 57.324 -0.873 RESID 27 (D): CB 39.156 39.156 39.936 -0.780 RESID 27 (D): H 8.686 8.686 8.704 -0.018 RESID 28 (E): N 120.081 120.081 116.616 3.465 RESID 28 (E): HA 4.086 4.086 4.031 0.055 RESID 28 (E): CA 58.389 58.389 58.724 -0.334 RESID 28 (E): CB 28.728 28.728 28.922 -0.194 RESID 28 (E): H 7.397 7.397 8.897 -1.500 RESID 29 (Y): N 121.205 121.205 121.656 -0.451 RESID 29 (Y): HA 4.083 4.083 4.676 -0.593 RESID 29 (Y): CA 60.378 60.378 59.121 1.257 RESID 29 (Y): CB 38.699 38.699 38.733 -0.034 RESID 29 (Y): H 7.506 7.506 7.911 -0.405 RESID 30 (L): N 118.828 118.828 120.137 -1.309 RESID 30 (L): HA 3.850 3.850 3.658 0.192 RESID 30 (L): CA 56.348 56.348 57.429 -1.081 RESID 30 (L): CB 41.220 41.220 41.587 -0.367 RESID 30 (L): H 8.211 8.211 8.304 -0.093 RESID 31 (R): N 118.220 118.220 117.701 0.519 RESID 31 (R): HA 4.101 4.101 4.207 -0.106 RESID 31 (R): CA 58.365 58.365 57.771 0.594 RESID 31 (R): CB 30.074 30.074 31.333 -1.259 RESID 31 (R): H 7.120 7.120 7.753 -0.633 RESID 32 (E): N 117.980 117.980 117.146 0.834 RESID 32 (E): HA 4.884 4.884 4.375 0.509 RESID 32 (E): CA 55.339 55.339 56.656 -1.317 RESID 32 (E): CB 31.698 31.698 30.902 0.796 RESID 32 (E): H 7.506 7.506 7.792 -0.286 RESID 33 (H): N 118.257 118.257 117.729 0.528 RESID 33 (H): HA 4.643 4.643 5.024 -0.381 RESID 33 (H): CA 53.766 53.766 54.260 -0.494 RESID 33 (H): CB 29.940 29.940 32.959 -3.019 RESID 33 (H): H 8.269 8.269 8.500 -0.231 RESID 34 (I): N 127.809 127.809 118.021 9.788 RESID 34 (I): HA 3.920 3.920 4.432 -0.512 RESID 34 (I): CA 59.648 59.648 58.214 1.434 RESID 34 (I): CB 37.959 37.959 42.286 -4.327 RESID 34 (I): H 9.989 9.989 8.094 1.895 RESID 35 (P): HA 4.198 4.198 4.292 -0.094 RESID 36 (E): N 114.414 114.414 122.825 -8.411 RESID 36 (E): HA 4.082 4.082 3.728 0.354 RESID 36 (E): CA 57.861 57.861 57.249 0.612 RESID 36 (E): CB 28.109 28.109 29.116 -1.007 RESID 36 (E): H 8.557 8.557 8.103 0.454 RESID 37 (A): N 122.882 122.882 125.402 -2.520 RESID 37 (A): HA 4.439 4.439 4.600 -0.161 RESID 37 (A): CA 52.005 52.005 51.608 0.397 RESID 37 (A): CB 20.438 20.438 20.884 -0.447 RESID 37 (A): H 8.096 8.096 8.024 0.072 RESID 38 (D): N 124.471 124.471 117.879 6.592 RESID 38 (D): HA 4.844 4.844 4.789 0.055 RESID 38 (D): CA 52.614 52.614 54.005 -1.391 RESID 38 (D): CB 44.407 44.407 43.570 0.837 RESID 38 (D): H 9.004 9.004 8.348 0.656 RESID 39 (L): N 123.936 123.936 121.537 2.399 RESID 39 (L): HA 4.328 4.328 4.004 0.324 RESID 39 (L): CA 54.037 54.037 55.857 -1.820 RESID 39 (L): CB 41.220 41.220 41.919 -0.699 RESID 39 (L): H 8.125 8.125 8.174 -0.049 RESID 40 (A): N 131.297 131.297 126.103 5.194 RESID 40 (A): HA 4.408 4.408 4.439 -0.031 RESID 40 (A): CA 48.784 48.784 50.894 -2.110 RESID 40 (A): CB 17.979 17.979 19.094 -1.115 RESID 40 (A): H 8.654 8.654 8.596 0.058 RESID 41 (P): HA 4.101 4.101 4.595 -0.494 RESID 41 (P): CA 61.391 61.391 62.117 -0.726 RESID 41 (P): CB 32.097 32.097 32.536 -0.439 RESID 42 (L): N 125.312 125.312 119.691 5.621 RESID 42 (L): HA 3.871 3.871 3.811 0.060 RESID 42 (L): CA 57.861 57.861 58.446 -0.585 RESID 42 (L): CB 40.941 40.941 41.085 -0.144 RESID 42 (L): H 8.285 8.285 8.457 -0.172 RESID 43 (S): N 110.669 110.669 114.927 -4.258 RESID 43 (S): HA 4.106 4.106 4.022 0.084 RESID 43 (S): CA 60.497 60.497 62.432 -1.935 RESID 43 (S): CB 61.391 61.391 62.711 -1.320 RESID 43 (S): H 8.453 8.453 8.209 0.244 RESID 44 (V): N 123.933 123.933 122.519 1.414 RESID 44 (V): HA 3.821 3.821 3.716 0.105 RESID 44 (V): CA 64.752 64.752 66.642 -1.890 RESID 44 (V): CB 31.135 31.135 31.816 -0.681 RESID 44 (V): H 7.156 7.156 7.819 -0.663 RESID 45 (L): N 121.150 121.150 119.865 1.285 RESID 45 (L): HA 3.767 3.767 3.943 -0.176 RESID 45 (L): CA 56.599 56.599 57.884 -1.285 RESID 45 (L): CB 40.890 40.890 41.393 -0.503 RESID 45 (L): H 7.997 7.997 8.954 -0.957 RESID 46 (E): N 116.256 116.256 118.283 -2.027 RESID 46 (E): HA 3.678 3.678 4.260 -0.582 RESID 46 (E): CA 58.365 58.365 58.083 0.282 RESID 46 (E): CB 29.622 29.622 30.177 -0.555 RESID 46 (E): H 8.501 8.501 8.138 0.363 RESID 47 (Q): N 117.261 117.261 118.190 -0.929 RESID 47 (Q): HA 4.216 4.216 4.179 0.037 RESID 47 (Q): CA 56.852 56.852 58.060 -1.208 RESID 47 (Q): CB 29.119 29.119 29.430 -0.311 RESID 47 (Q): H 7.407 7.407 8.468 -1.061 RESID 48 (S): N 111.890 111.890 112.910 -1.020 RESID 48 (S): HA 4.641 4.641 4.453 0.188 RESID 48 (S): CA 57.956 57.956 58.669 -0.713 RESID 48 (S): CB 63.912 63.912 64.809 -0.897 RESID 48 (S): H 8.566 8.566 8.347 0.219 RESID 49 (G): N 111.545 111.545 109.282 2.263 RESID 49 (G): CA 43.894 43.894 44.370 -0.476 RESID 49 (G): H 7.836 7.836 7.857 -0.021 RESID 50 (L): N 121.541 121.541 124.458 -2.917 RESID 50 (L): HA 4.239 4.239 4.399 -0.160 RESID 50 (L): CA 51.985 51.985 53.990 -2.005 RESID 50 (L): CB 42.648 42.648 40.857 1.791 RESID 50 (L): H 8.564 8.564 8.586 -0.022 RESID 51 (P): HA 4.243 4.243 4.520 -0.277 RESID 51 (P): CB 31.639 31.639 32.419 -0.780 RESID 52 (A): N 127.008 127.008 121.918 5.090 RESID 52 (A): HA 3.790 3.790 4.475 -0.685 RESID 52 (A): CA 54.835 54.835 52.947 1.888 RESID 52 (A): CB 17.715 17.715 18.893 -1.178 RESID 52 (A): H 8.564 8.564 8.660 -0.096 RESID 53 (K): N 114.535 114.535 117.237 -2.702 RESID 53 (K): HA 4.106 4.106 4.268 -0.162 RESID 53 (K): CA 56.852 56.852 57.994 -1.142 RESID 53 (K): CB 31.386 31.386 32.440 -1.054 RESID 53 (K): H 8.364 8.364 8.058 0.306 RESID 54 (L): N 118.515 118.515 117.962 0.553 RESID 54 (L): HA 4.247 4.247 4.531 -0.284 RESID 54 (L): CA 53.338 53.338 53.627 -0.289 RESID 54 (L): CB 40.890 40.890 41.702 -0.812 RESID 54 (L): H 7.745 7.745 7.533 0.212 RESID 55 (R): N 117.612 117.612 120.558 -2.946 RESID 55 (R): HA 3.927 3.927 4.449 -0.522 RESID 55 (R): CA 56.832 56.832 56.102 0.730 RESID 55 (R): CB 28.610 28.610 31.884 -3.274 RESID 55 (R): H 6.938 6.938 7.817 -0.879 RESID 56 (H): N 123.269 123.269 121.868 1.401 RESID 56 (H): HA 4.614 4.614 4.552 0.062 RESID 56 (H): CA 54.835 54.835 55.793 -0.958 RESID 56 (H): CB 32.648 32.648 31.047 1.601 RESID 56 (H): H 7.237 7.237 8.282 -1.045 RESID 57 (E): N 120.895 120.895 118.342 2.553 RESID 57 (E): HA 3.976 3.976 4.337 -0.361 RESID 57 (E): CA 58.871 58.871 57.335 1.536 RESID 57 (E): CB 29.158 29.158 30.982 -1.824 RESID 57 (E): H 7.625 7.625 8.284 -0.659 RESID 58 (Q): N 118.485 118.485 116.893 1.592 RESID 58 (Q): HA 5.425 5.425 5.092 0.333 RESID 58 (Q): CA 54.910 54.910 54.954 -0.044 RESID 58 (Q): CB 32.285 32.285 30.457 1.827 RESID 58 (Q): H 8.335 8.335 8.047 0.288 RESID 59 (I): N 123.505 123.505 119.764 3.741 RESID 59 (I): HA 4.492 4.492 5.006 -0.514 RESID 59 (I): CA 58.869 58.869 60.349 -1.480 RESID 59 (I): CB 42.332 42.332 39.989 2.343 RESID 59 (I): H 8.704 8.704 8.293 0.411 RESID 60 (I): N 126.464 126.464 124.390 2.074 RESID 60 (I): HA 4.954 4.954 4.434 0.520 RESID 60 (I): CA 57.357 57.357 59.350 -1.993 RESID 60 (I): CB 39.131 39.131 40.294 -1.163 RESID 60 (I): H 9.006 9.006 8.518 0.488 RESID 61 (F): N 124.441 124.441 126.247 -1.806 RESID 61 (F): HA 5.795 5.795 5.078 0.717 RESID 61 (F): CA 56.131 56.131 55.694 0.437 RESID 61 (F): CB 42.879 42.879 40.931 1.948 RESID 61 (F): H 8.938 8.938 7.379 1.559 RESID 62 (H): N 117.494 117.494 116.253 1.241 RESID 62 (H): HA 5.928 5.928 5.061 0.867 RESID 62 (H): CA 53.322 53.322 55.053 -1.731 RESID 62 (H): CB 35.673 35.673 34.496 1.177 RESID 62 (H): H 9.230 9.230 8.356 0.874 RESID 63 (C): N 120.220 120.220 119.922 0.298 RESID 63 (C): HA 5.033 5.033 4.363 0.670 RESID 63 (C): CA 56.131 56.131 62.562 -6.431 RESID 63 (C): CB 28.109 28.109 29.092 -0.983 RESID 63 (C): H 8.131 8.131 9.111 -0.980 RESID 65 (A): N 119.272 119.272 121.932 -2.660 RESID 65 (A): HA 5.063 5.063 4.319 0.744 RESID 65 (A): CA 49.793 49.793 52.708 -2.915 RESID 65 (A): CB 19.775 19.775 18.186 1.589 RESID 65 (A): H 8.967 8.967 8.070 0.897 RESID 66 (G): N 113.296 113.296 109.512 3.784 RESID 66 (G): CA 44.934 44.934 45.463 -0.529 RESID 66 (G): H 8.778 8.778 7.746 1.032 RESID 67 (K): N 121.300 121.300 121.953 -0.653 RESID 67 (K): HA 4.211 4.211 4.305 -0.094 RESID 67 (K): H 8.111 8.111 8.383 -0.272 RESID 68 (R): N 126.092 126.092 123.574 2.518 RESID 68 (R): H 9.067 9.067 8.214 0.853 RESID 69 (T): N 117.153 117.153 114.626 2.527 RESID 69 (T): HA 3.576 3.576 4.546 -0.970 RESID 69 (T): CA 65.397 65.397 61.882 3.515 RESID 69 (T): CB 66.938 66.938 69.332 -2.394 RESID 69 (T): H 10.233 10.233 8.295 1.938 RESID 70 (S): N 113.686 113.686 117.081 -3.395 RESID 70 (S): HA 4.091 4.091 4.320 -0.229 RESID 70 (S): CA 61.391 61.391 60.922 0.469 RESID 70 (S): CB 65.425 65.425 63.322 2.103 RESID 70 (S): H 7.322 7.322 8.122 -0.800 RESID 71 (N): N 118.257 118.257 116.845 1.412 RESID 71 (N): HA 4.177 4.177 4.517 -0.340 RESID 71 (N): CA 54.736 54.736 54.153 0.583 RESID 71 (N): CB 38.391 38.391 37.563 0.828 RESID 71 (N): H 7.863 7.863 8.423 -0.560 RESID 72 (N): N 115.529 115.529 110.258 5.271 RESID 72 (N): HA 5.127 5.127 4.372 0.755 RESID 72 (N): CA 52.173 52.173 53.761 -1.588 RESID 72 (N): CB 39.165 39.165 37.248 1.917 RESID 72 (N): H 7.238 7.238 8.551 -1.313 RESID 73 (A): N 125.388 125.388 122.247 3.141 RESID 73 (A): HA 3.639 3.639 3.882 -0.243 RESID 73 (A): CA 56.133 56.133 55.585 0.548 RESID 73 (A): CB 18.528 18.528 18.854 -0.326 RESID 73 (A): H 7.081 7.081 8.118 -1.037 RESID 74 (D): N 115.501 115.501 118.279 -2.778 RESID 74 (D): HA 4.135 4.135 4.298 -0.163 RESID 74 (D): CA 55.891 55.891 57.568 -1.677 RESID 74 (D): CB 38.699 38.699 40.543 -1.844 RESID 74 (D): H 8.346 8.346 8.487 -0.141 RESID 75 (K): N 122.469 122.469 119.786 2.683 RESID 75 (K): HA 4.024 4.024 4.141 -0.117 RESID 75 (K): CA 57.861 57.861 58.723 -0.862 RESID 75 (K): CB 31.660 31.660 32.414 -0.754 RESID 75 (K): H 7.583 7.583 7.820 -0.237 RESID 76 (L): N 119.196 119.196 120.489 -1.293 RESID 76 (L): HA 3.570 3.570 3.881 -0.311 RESID 76 (L): CA 56.852 56.852 57.945 -1.093 RESID 76 (L): CB 39.245 39.245 41.521 -2.276 RESID 76 (L): H 8.069 8.069 7.847 0.222 RESID 77 (A): N 120.302 120.302 121.958 -1.656 RESID 77 (A): HA 3.985 3.985 3.940 0.045 RESID 77 (A): CA 53.794 53.794 55.051 -1.257 RESID 77 (A): CB 17.353 17.353 18.353 -1.000 RESID 77 (A): H 8.063 8.063 8.714 -0.651 RESID 78 (A): N 119.602 119.602 119.510 0.092 RESID 78 (A): HA 4.138 4.138 4.110 0.028 RESID 78 (A): CA 54.049 54.049 54.155 -0.106 RESID 78 (A): CB 17.520 17.520 19.119 -1.599 RESID 78 (A): H 7.274 7.274 7.320 -0.046 RESID 79 (I): N 118.809 118.809 119.531 -0.722 RESID 79 (I): HA 3.798 3.798 3.746 0.052 RESID 79 (I): CA 63.354 63.354 64.180 -0.826 RESID 79 (I): CB 38.422 38.422 38.669 -0.247 RESID 79 (I): H 8.170 8.170 8.377 -0.207 RESID 80 (A): N 118.736 118.736 118.328 0.408 RESID 80 (A): HA 4.412 4.412 4.519 -0.107 RESID 80 (A): CA 50.801 50.801 50.397 0.404 RESID 80 (A): CB 19.537 19.537 18.512 1.025 RESID 80 (A): H 7.857 7.857 8.080 -0.223 RESID 81 (A): N 124.485 124.485 123.348 1.137 RESID 81 (A): HA 4.353 4.353 5.140 -0.787 RESID 81 (A): CA 51.305 51.305 49.466 1.839 RESID 81 (A): CB 16.511 16.511 18.684 -2.173 RESID 81 (A): H 7.191 7.191 7.213 -0.022 RESID 82 (P): CA 62.903 62.903 62.952 -0.049 RESID 83 (A): N 128.367 128.367 122.441 5.926 RESID 83 (A): HA 4.058 4.058 4.124 -0.066 RESID 83 (A): CA 52.314 52.314 52.747 -0.433 RESID 83 (A): CB 19.001 19.001 19.631 -0.630 RESID 83 (A): H 8.472 8.472 7.621 0.851 RESID 84 (E): N 122.108 122.108 119.562 2.546 RESID 84 (E): HA 4.164 4.164 4.662 -0.498 RESID 84 (E): CA 55.937 55.937 56.014 -0.077 RESID 84 (E): CB 30.213 30.213 32.131 -1.918 RESID 84 (E): H 8.106 8.106 8.127 -0.021 RESID 85 (I): N 122.808 122.808 119.157 3.651 RESID 85 (I): HA 5.211 5.211 5.162 0.049 RESID 85 (I): CA 58.365 58.365 59.182 -0.817 RESID 85 (I): CB 39.707 39.707 41.584 -1.877 RESID 85 (I): H 7.850 7.850 8.476 -0.626 RESID 86 (F): N 122.937 122.937 117.771 5.166 RESID 86 (F): HA 5.388 5.388 4.640 0.748 RESID 86 (F): CA 54.509 54.509 57.289 -2.780 RESID 86 (F): CB 42.878 42.878 43.508 -0.630 RESID 86 (F): H 9.004 9.004 7.762 1.242 RESID 87 (L): N 120.712 120.712 118.796 1.916 RESID 87 (L): HA 5.295 5.295 4.746 0.549 RESID 87 (L): CA 51.810 51.810 53.240 -1.430 RESID 87 (L): CB 42.059 42.059 45.017 -2.958 RESID 87 (L): H 8.785 8.785 8.099 0.686 RESID 88 (L): N 124.779 124.779 120.869 3.910 RESID 88 (L): HA 4.434 4.434 4.278 0.156 RESID 88 (L): CA 54.331 54.331 52.804 1.527 RESID 88 (L): CB 42.648 42.648 40.030 2.618 RESID 88 (L): H 8.243 8.243 8.047 0.196 RESID 89 (E): N 112.478 112.478 118.948 -6.470 RESID 89 (E): HA 3.881 3.881 3.997 -0.116 RESID 89 (E): H 9.343 9.343 8.509 0.834 RESID 90 (D): N 120.709 120.709 120.242 0.467 RESID 90 (D): HA 4.168 4.168 4.869 -0.701 RESID 90 (D): H 9.062 9.062 8.376 0.686 RESID 91 (G): N 105.049 105.049 112.836 -7.787 RESID 91 (G): CA 46.263 46.263 44.636 1.627 RESID 91 (G): H 7.848 7.848 7.655 0.193 RESID 92 (I): N 122.127 122.127 121.040 1.087 RESID 92 (I): HA 3.811 3.811 4.117 -0.306 RESID 92 (I): CA 62.656 62.656 63.104 -0.448 RESID 92 (I): CB 37.243 37.243 37.766 -0.523 RESID 92 (I): H 8.077 8.077 7.591 0.486 RESID 93 (D): N 127.038 127.038 121.581 5.457 RESID 93 (D): HA 4.452 4.452 4.287 0.165 RESID 93 (D): CA 57.357 57.357 57.874 -0.517 RESID 93 (D): CB 38.194 38.194 39.853 -1.659 RESID 93 (D): H 9.094 9.094 8.475 0.619 RESID 94 (G): N 111.411 111.411 107.761 3.650 RESID 94 (G): CA 44.750 44.750 46.597 -1.847 RESID 94 (G): H 8.047 8.047 8.045 0.002 RESID 95 (W): N 127.574 127.574 123.955 3.619 RESID 95 (W): HA 3.738 3.738 4.345 -0.607 RESID 95 (W): CA 60.852 60.852 58.881 1.971 RESID 95 (W): CB 28.613 28.613 30.172 -1.559 RESID 95 (W): H 7.918 7.918 8.526 -0.608 RESID 96 (K): N 117.374 117.374 118.640 -1.266 RESID 96 (K): HA 4.079 4.079 3.743 0.336 RESID 96 (K): CA 59.091 59.091 58.556 0.534 RESID 96 (K): H 8.625 8.625 8.274 0.351 RESID 97 (K): N 123.490 123.490 119.985 3.505 RESID 97 (K): HA 4.021 4.021 4.099 -0.078 RESID 97 (K): CB 31.542 31.542 32.200 -0.658 RESID 97 (K): H 8.233 8.233 8.413 -0.180 RESID 98 (A): N 120.321 120.321 119.687 0.634 RESID 98 (A): HA 4.248 4.248 4.450 -0.202 RESID 98 (A): CA 51.305 51.305 50.991 0.314 RESID 98 (A): CB 17.744 17.744 19.342 -1.598 RESID 98 (A): H 7.480 7.480 7.552 -0.072 RESID 99 (G): N 106.984 106.984 108.230 -1.246 RESID 99 (G): CA 44.246 44.246 45.705 -1.459 RESID 99 (G): H 7.867 7.867 8.066 -0.199 RESID 100 (L): N 122.993 122.993 119.884 3.109 RESID 100 (L): HA 4.277 4.277 4.352 -0.075 RESID 100 (L): CA 52.314 52.314 50.840 1.474 RESID 100 (L): CB 36.786 36.786 42.840 -6.054 RESID 100 (L): H 6.958 6.958 7.137 -0.179 RESID 101 (P): HA 4.492 4.492 4.506 -0.014 RESID 101 (P): CB 32.097 32.097 31.723 0.374 RESID 102 (V): N 111.514 111.514 116.306 -4.792 RESID 102 (V): HA 4.367 4.367 4.442 -0.075 RESID 102 (V): CA 58.869 58.869 59.831 -0.962 RESID 102 (V): CB 35.351 35.351 32.180 3.171 RESID 102 (V): H 7.988 7.988 8.255 -0.267 RESID 103 (A): N 126.676 126.676 123.819 2.857 RESID 103 (A): HA 4.524 4.524 4.500 0.024 RESID 103 (A): CA 49.793 49.793 52.034 -2.241 RESID 103 (A): CB 18.600 18.600 18.224 0.376 RESID 103 (A): H 8.919 8.919 8.439 0.480 RESID 104 (V): N 121.148 121.148 124.120 -2.972 RESID 104 (V): HA 4.475 4.475 4.269 0.206 RESID 104 (V): CA 59.374 59.374 59.825 -0.451 RESID 104 (V): CB 33.884 33.884 33.317 0.567 RESID 104 (V): H 8.241 8.241 7.866 0.375 RESID 105 (N): N 123.816 123.816 121.197 2.619 RESID 105 (N): HA 4.674 4.674 4.636 0.038 RESID 105 (N): CA 53.200 53.200 53.454 -0.254 RESID 105 (N): CB 37.959 37.959 38.002 -0.043 RESID 105 (N): H 8.150 8.150 8.455 -0.305 RESID 106 (K): N 123.804 123.804 123.482 0.322 RESID 106 (K): H 8.340 8.340 8.389 -0.049 N HA C CA CB H RESID 3 (T): 0.159 -0.107 ----- 0.704 -0.811 0.426 RESID 4 (T): 5.056 0.645 ----- -0.481 -1.504 0.047 RESID 5 (I): 0.959 0.334 ----- -0.789 0.451 0.791 RESID 6 (S): 7.175 -0.323 ----- ----- ----- 0.832 RESID 7 (P): ----- -0.428 ----- 0.613 -0.950 ----- RESID 8 (H): -1.105 -0.439 ----- 0.525 -0.977 -0.293 RESID 9 (D): 3.842 -0.442 ----- 1.284 -2.926 -0.100 RESID 10 (A): 1.184 -0.421 ----- -0.455 -0.931 1.161 RESID 11 (Q): 2.235 -0.231 ----- 1.842 -0.494 0.248 RESID 12 (E): -1.061 -0.240 ----- -0.070 -1.754 -0.541 RESID 13 (L): 2.144 -0.249 ----- -1.079 -0.559 0.114 RESID 14 (I): 3.336 -0.028 ----- -0.775 0.386 0.806 RESID 15 (A): 4.913 -0.035 ----- 0.397 -1.279 -0.199 RESID 16 (R): -0.837 0.005 ----- -1.448 -1.362 -0.646 RESID 17 (G): 2.702 ----- ----- -0.052 ----- 0.273 RESID 18 (A): -1.540 -0.043 ----- -0.752 -0.616 0.070 RESID 19 (K): -3.938 0.126 ----- -3.035 -1.682 -0.828 RESID 20 (L): 6.797 -0.346 ----- -0.920 -2.073 0.467 RESID 21 (I): 5.759 0.202 ----- -0.767 -4.778 1.253 RESID 22 (D): 6.497 -1.213 ----- -1.937 -1.599 0.563 RESID 23 (I): -3.347 0.635 ----- -0.178 0.881 0.075 RESID 24 (R): 4.978 -0.431 ----- 2.099 -2.188 1.004 RESID 25 (D): -7.478 -0.043 ----- -0.609 0.032 -0.537 RESID 26 (A): 1.784 -0.558 ----- 0.941 -2.547 0.502 RESID 27 (D): -3.851 0.017 ----- -0.873 -0.780 -0.018 RESID 28 (E): 3.465 0.055 ----- -0.334 -0.194 -1.500 RESID 29 (Y): -0.451 -0.593 ----- 1.257 -0.034 -0.405 RESID 30 (L): -1.309 0.192 ----- -1.081 -0.367 -0.093 RESID 31 (R): 0.519 -0.106 ----- 0.594 -1.259 -0.633 RESID 32 (E): 0.834 0.509 ----- -1.317 0.796 -0.286 RESID 33 (H): 0.528 -0.381 ----- -0.494 -3.019 -0.231 RESID 34 (I): 9.788 -0.512 ----- 1.434 -4.327 1.895 RESID 35 (P): ----- -0.094 ----- ----- ----- ----- RESID 36 (E): -8.411 0.354 ----- 0.612 -1.007 0.454 RESID 37 (A): -2.520 -0.161 ----- 0.397 -0.447 0.072 RESID 38 (D): 6.592 0.055 ----- -1.391 0.837 0.656 RESID 39 (L): 2.399 0.324 ----- -1.820 -0.699 -0.049 RESID 40 (A): 5.194 -0.031 ----- -2.110 -1.115 0.058 RESID 41 (P): ----- -0.494 ----- -0.726 -0.439 ----- RESID 42 (L): 5.621 0.060 ----- -0.585 -0.144 -0.172 RESID 43 (S): -4.258 0.084 ----- -1.935 -1.320 0.244 RESID 44 (V): 1.414 0.105 ----- -1.890 -0.681 -0.663 RESID 45 (L): 1.285 -0.176 ----- -1.285 -0.503 -0.957 RESID 46 (E): -2.027 -0.582 ----- 0.282 -0.555 0.363 RESID 47 (Q): -0.929 0.037 ----- -1.208 -0.311 -1.061 RESID 48 (S): -1.020 0.188 ----- -0.713 -0.897 0.219 RESID 49 (G): 2.263 ----- ----- -0.476 ----- -0.021 RESID 50 (L): -2.917 -0.160 ----- -2.005 1.791 -0.022 RESID 51 (P): ----- -0.277 ----- ----- -0.780 ----- RESID 52 (A): 5.090 -0.685 ----- 1.888 -1.178 -0.096 RESID 53 (K): -2.702 -0.162 ----- -1.142 -1.054 0.306 RESID 54 (L): 0.553 -0.284 ----- -0.289 -0.812 0.212 RESID 55 (R): -2.946 -0.522 ----- 0.730 -3.274 -0.879 RESID 56 (H): 1.401 0.062 ----- -0.958 1.601 -1.045 RESID 57 (E): 2.553 -0.361 ----- 1.536 -1.824 -0.659 RESID 58 (Q): 1.592 0.333 ----- -0.044 1.827 0.288 RESID 59 (I): 3.741 -0.514 ----- -1.480 2.343 0.411 RESID 60 (I): 2.074 0.520 ----- -1.993 -1.163 0.488 RESID 61 (F): -1.806 0.717 ----- 0.437 1.948 1.559 RESID 62 (H): 1.241 0.867 ----- -1.731 1.177 0.874 RESID 63 (C): 0.298 0.670 ----- -6.431 -0.983 -0.980 RESID 65 (A): -2.660 0.744 ----- -2.915 1.589 0.897 RESID 66 (G): 3.784 ----- ----- -0.529 ----- 1.032 RESID 67 (K): -0.653 -0.094 ----- ----- ----- -0.272 RESID 68 (R): 2.518 ----- ----- ----- ----- 0.853 RESID 69 (T): 2.527 -0.970 ----- 3.515 -2.394 1.938 RESID 70 (S): -3.395 -0.229 ----- 0.469 2.103 -0.800 RESID 71 (N): 1.412 -0.340 ----- 0.583 0.828 -0.560 RESID 72 (N): 5.271 0.755 ----- -1.588 1.917 -1.313 RESID 73 (A): 3.141 -0.243 ----- 0.548 -0.326 -1.037 RESID 74 (D): -2.778 -0.163 ----- -1.677 -1.844 -0.141 RESID 75 (K): 2.683 -0.117 ----- -0.862 -0.754 -0.237 RESID 76 (L): -1.293 -0.311 ----- -1.093 -2.276 0.222 RESID 77 (A): -1.656 0.045 ----- -1.257 -1.000 -0.651 RESID 78 (A): 0.092 0.028 ----- -0.106 -1.599 -0.046 RESID 79 (I): -0.722 0.052 ----- -0.826 -0.247 -0.207 RESID 80 (A): 0.408 -0.107 ----- 0.404 1.025 -0.223 RESID 81 (A): 1.137 -0.787 ----- 1.839 -2.173 -0.022 RESID 82 (P): ----- ----- ----- -0.049 ----- ----- RESID 83 (A): 5.926 -0.066 ----- -0.433 -0.630 0.851 RESID 84 (E): 2.546 -0.498 ----- -0.077 -1.918 -0.021 RESID 85 (I): 3.651 0.049 ----- -0.817 -1.877 -0.626 RESID 86 (F): 5.166 0.748 ----- -2.780 -0.630 1.242 RESID 87 (L): 1.916 0.549 ----- -1.430 -2.958 0.686 RESID 88 (L): 3.910 0.156 ----- 1.527 2.618 0.196 RESID 89 (E): -6.470 -0.116 ----- ----- ----- 0.834 RESID 90 (D): 0.467 -0.701 ----- ----- ----- 0.686 RESID 91 (G): -7.787 ----- ----- 1.627 ----- 0.193 RESID 92 (I): 1.087 -0.306 ----- -0.448 -0.523 0.486 RESID 93 (D): 5.457 0.165 ----- -0.517 -1.659 0.619 RESID 94 (G): 3.650 ----- ----- -1.847 ----- 0.002 RESID 95 (W): 3.619 -0.607 ----- 1.971 -1.559 -0.608 RESID 96 (K): -1.266 0.336 ----- 0.534 ----- 0.351 RESID 97 (K): 3.505 -0.078 ----- ----- -0.658 -0.180 RESID 98 (A): 0.634 -0.202 ----- 0.314 -1.598 -0.072 RESID 99 (G): -1.246 ----- ----- -1.459 ----- -0.199 RESID 100 (L): 3.109 -0.075 ----- 1.474 -6.054 -0.179 RESID 101 (P): ----- -0.014 ----- ----- 0.374 ----- RESID 102 (V): -4.792 -0.075 ----- -0.962 3.171 -0.267 RESID 103 (A): 2.857 0.024 ----- -2.241 0.376 0.480 RESID 104 (V): -2.972 0.206 ----- -0.451 0.567 0.375 RESID 105 (N): 2.619 0.038 ----- -0.254 -0.043 -0.305 RESID 106 (K): 0.322 ----- ----- ----- ----- -0.049 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 98 Average Difference: -1.025 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 107 Average Difference: 0.042 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 94 Average Difference: 0.430 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 89 Average Difference: 0.671 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 98 Average Difference: -0.075 +/- 0.661 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 124.031 -3.268 RESID 2 (L): HA 4.384 4.384 5.092 -0.708 RESID 2 (L): CA 53.827 53.827 54.639 -0.812 RESID 2 (L): CB 42.229 42.229 41.677 0.552 RESID 2 (L): H 7.888 7.888 8.332 -0.444 RESID 3 (T): N 118.330 118.330 122.895 -4.565 RESID 3 (T): HA 4.469 4.469 4.818 -0.349 RESID 3 (T): CA 61.391 61.391 60.883 0.508 RESID 3 (T): CB 69.496 69.496 71.389 -1.893 RESID 3 (T): H 7.905 7.905 8.553 -0.648 RESID 4 (T): N 122.024 122.024 116.379 5.645 RESID 4 (T): HA 5.171 5.171 5.006 0.165 RESID 4 (T): CA 61.595 61.595 60.896 0.699 RESID 4 (T): CB 69.027 69.027 69.910 -0.883 RESID 4 (T): H 8.504 8.504 8.433 0.071 RESID 5 (I): N 122.667 122.667 121.698 0.969 RESID 5 (I): HA 4.973 4.973 4.760 0.213 RESID 5 (I): CA 57.971 57.971 59.086 -1.115 RESID 5 (I): CB 41.458 41.458 40.965 0.493 RESID 5 (I): H 8.903 8.903 8.191 0.712 RESID 6 (S): N 123.156 123.156 115.727 7.429 RESID 6 (S): HA 4.785 4.785 4.835 -0.050 RESID 6 (S): H 9.138 9.138 8.410 0.728 RESID 7 (P): HA 4.004 4.004 4.518 -0.514 RESID 7 (P): CA 65.510 65.510 65.368 0.142 RESID 7 (P): CB 30.924 30.924 32.164 -1.240 RESID 8 (H): N 114.319 114.319 117.457 -3.138 RESID 8 (H): HA 3.989 3.989 4.320 -0.331 RESID 8 (H): CA 60.050 60.050 59.001 1.049 RESID 8 (H): CB 28.613 28.613 29.485 -0.872 RESID 8 (H): H 8.127 8.127 8.645 -0.518 RESID 9 (D): N 121.300 121.300 118.245 3.055 RESID 9 (D): HA 4.301 4.301 4.518 -0.217 RESID 9 (D): CA 56.455 56.455 56.990 -0.535 RESID 9 (D): CB 38.699 38.699 40.299 -1.600 RESID 9 (D): H 7.639 7.639 8.458 -0.819 RESID 10 (A): N 123.991 123.991 123.362 0.629 RESID 10 (A): HA 3.719 3.719 4.071 -0.352 RESID 10 (A): CA 54.331 54.331 54.792 -0.461 RESID 10 (A): CB 17.549 17.549 18.323 -0.774 RESID 10 (A): H 8.820 8.820 8.126 0.694 RESID 11 (Q): N 118.128 118.128 117.038 1.090 RESID 11 (Q): HA 3.933 3.933 4.130 -0.197 RESID 11 (Q): CA 59.389 59.389 58.017 1.372 RESID 11 (Q): CB 27.948 27.948 28.581 -0.633 RESID 11 (Q): H 8.353 8.353 8.532 -0.179 RESID 12 (E): N 119.307 119.307 119.058 0.249 RESID 12 (E): HA 4.023 4.023 4.294 -0.271 RESID 12 (E): CA 58.476 58.476 57.932 0.544 RESID 12 (E): CB 28.532 28.532 29.844 -1.312 RESID 12 (E): H 7.197 7.197 8.315 -1.118 RESID 13 (L): N 120.635 120.635 118.859 1.776 RESID 13 (L): HA 3.821 3.821 4.206 -0.385 RESID 13 (L): CA 57.065 57.065 57.477 -0.412 RESID 13 (L): CB 40.890 40.890 42.257 -1.367 RESID 13 (L): H 7.554 7.554 7.241 0.313 RESID 14 (I): N 123.021 123.021 118.907 4.114 RESID 14 (I): HA 3.827 3.827 3.910 -0.083 RESID 14 (I): CA 64.053 64.053 64.990 -0.937 RESID 14 (I): CB 38.115 38.115 37.781 0.334 RESID 14 (I): H 8.710 8.710 7.979 0.731 RESID 15 (A): N 124.504 124.504 119.552 4.952 RESID 15 (A): HA 4.115 4.115 4.184 -0.069 RESID 15 (A): CA 54.257 54.257 53.670 0.587 RESID 15 (A): CB 17.040 17.040 18.404 -1.364 RESID 15 (A): H 7.758 7.758 7.794 -0.036 RESID 16 (R): N 115.990 115.990 116.882 -0.892 RESID 16 (R): HA 4.348 4.348 4.407 -0.059 RESID 16 (R): CA 55.416 55.416 56.710 -1.294 RESID 16 (R): CB 29.762 29.762 31.332 -1.571 RESID 16 (R): H 7.252 7.252 8.100 -0.848 RESID 17 (G): N 107.981 107.981 105.683 2.298 RESID 17 (G): CA 44.854 44.854 44.873 -0.019 RESID 17 (G): H 7.748 7.748 7.498 0.250 RESID 18 (A): N 123.914 123.914 125.558 -1.644 RESID 18 (A): HA 4.221 4.221 4.290 -0.069 RESID 18 (A): CA 52.270 52.270 53.019 -0.749 RESID 18 (A): CB 18.638 18.638 19.547 -0.909 RESID 18 (A): H 7.940 7.940 7.837 0.103 RESID 19 (K): N 119.436 119.436 122.177 -2.741 RESID 19 (K): HA 4.301 4.301 4.352 -0.051 RESID 19 (K): CA 53.105 53.105 55.357 -2.252 RESID 19 (K): CB 32.856 32.856 34.501 -1.645 RESID 19 (K): H 7.565 7.565 8.516 -0.951 RESID 20 (L): N 127.401 127.401 121.964 5.437 RESID 20 (L): HA 5.042 5.042 4.476 0.566 RESID 20 (L): CA 52.314 52.314 54.123 -1.809 RESID 20 (L): CB 43.234 43.234 44.460 -1.226 RESID 20 (L): H 8.727 8.727 8.217 0.510 RESID 21 (I): N 128.186 128.186 126.499 1.687 RESID 21 (I): HA 4.547 4.547 4.269 0.278 RESID 21 (I): CA 59.589 59.589 59.985 -0.396 RESID 21 (I): CB 38.545 38.545 41.492 -2.947 RESID 21 (I): H 9.366 9.366 7.832 1.534 RESID 22 (D): N 129.968 129.968 123.734 6.234 RESID 22 (D): HA 3.803 3.803 5.029 -1.226 RESID 22 (D): CA 51.435 51.435 53.112 -1.677 RESID 22 (D): CB 42.062 42.062 43.488 -1.426 RESID 22 (D): H 8.583 8.583 8.223 0.360 RESID 23 (I): N 116.266 116.266 121.613 -5.347 RESID 23 (I): HA 5.229 5.229 4.391 0.838 RESID 23 (I): CA 59.374 59.374 60.240 -0.866 RESID 23 (I): CB 37.327 37.327 36.302 1.025 RESID 23 (I): H 7.836 7.836 7.637 0.199 RESID 24 (R): N 125.001 125.001 120.414 4.587 RESID 24 (R): HA 4.116 4.116 4.382 -0.266 RESID 24 (R): CA 55.943 55.943 54.499 1.444 RESID 24 (R): CB 30.135 30.135 30.891 -0.756 RESID 24 (R): H 8.195 8.195 7.207 0.988 RESID 25 (D): N 112.839 112.839 119.069 -6.230 RESID 25 (D): HA 4.545 4.545 4.578 -0.033 RESID 25 (D): CA 53.870 53.870 54.894 -1.024 RESID 25 (D): CB 41.327 41.327 41.850 -0.523 RESID 25 (D): H 7.660 7.660 8.522 -0.862 RESID 26 (A): N 122.145 122.145 121.143 1.002 RESID 26 (A): HA 3.897 3.897 4.262 -0.365 RESID 26 (A): CA 54.958 54.958 53.421 1.537 RESID 26 (A): CB 17.520 17.520 20.137 -2.617 RESID 26 (A): H 8.766 8.766 8.171 0.595 RESID 27 (D): N 115.380 115.380 119.193 -3.813 RESID 27 (D): HA 4.299 4.299 4.386 -0.087 RESID 27 (D): CA 56.451 56.451 56.471 -0.020 RESID 27 (D): CB 39.156 39.156 40.527 -1.371 RESID 27 (D): H 8.686 8.686 8.662 0.024 RESID 28 (E): N 120.081 120.081 119.363 0.718 RESID 28 (E): HA 4.086 4.086 4.077 0.009 RESID 28 (E): CA 58.389 58.389 58.892 -0.503 RESID 28 (E): CB 28.728 28.728 29.706 -0.977 RESID 28 (E): H 7.397 7.397 8.816 -1.419 RESID 29 (Y): N 121.205 121.205 118.135 3.070 RESID 29 (Y): HA 4.083 4.083 4.669 -0.586 RESID 29 (Y): CA 60.378 60.378 57.685 2.693 RESID 29 (Y): CB 38.699 38.699 39.682 -0.983 RESID 29 (Y): H 7.506 7.506 7.609 -0.103 RESID 30 (L): N 118.828 118.828 123.023 -4.195 RESID 30 (L): HA 3.850 3.850 4.050 -0.200 RESID 30 (L): CA 56.348 56.348 57.499 -1.151 RESID 30 (L): CB 41.220 41.220 41.647 -0.426 RESID 30 (L): H 8.211 8.211 7.682 0.529 RESID 31 (R): N 118.220 118.220 117.782 0.438 RESID 31 (R): HA 4.101 4.101 4.031 0.070 RESID 31 (R): CA 58.365 58.365 58.684 -0.319 RESID 31 (R): CB 30.074 30.074 30.197 -0.123 RESID 31 (R): H 7.120 7.120 8.352 -1.232 RESID 32 (E): N 117.980 117.980 116.531 1.449 RESID 32 (E): HA 4.884 4.884 4.641 0.243 RESID 32 (E): CA 55.339 55.339 55.625 -0.286 RESID 32 (E): CB 31.698 31.698 30.831 0.867 RESID 32 (E): H 7.506 7.506 8.320 -0.814 RESID 33 (H): N 118.257 118.257 120.991 -2.734 RESID 33 (H): HA 4.643 4.643 4.588 0.055 RESID 33 (H): CA 53.766 53.766 55.589 -1.823 RESID 33 (H): CB 29.940 29.940 31.452 -1.512 RESID 33 (H): H 8.269 8.269 8.642 -0.373 RESID 34 (I): N 127.809 127.809 117.387 10.422 RESID 34 (I): HA 3.920 3.920 3.814 0.106 RESID 34 (I): CA 59.648 59.648 61.711 -2.063 RESID 34 (I): CB 37.959 37.959 38.954 -0.995 RESID 34 (I): H 9.989 9.989 7.835 2.154 RESID 35 (P): HA 4.198 4.198 4.289 -0.091 RESID 36 (E): N 114.414 114.414 122.225 -7.811 RESID 36 (E): HA 4.082 4.082 3.910 0.172 RESID 36 (E): CA 57.861 57.861 56.983 0.878 RESID 36 (E): CB 28.109 28.109 29.088 -0.979 RESID 36 (E): H 8.557 8.557 8.301 0.256 RESID 37 (A): N 122.882 122.882 126.593 -3.711 RESID 37 (A): HA 4.439 4.439 4.816 -0.377 RESID 37 (A): CA 52.005 52.005 50.964 1.041 RESID 37 (A): CB 20.438 20.438 22.076 -1.638 RESID 37 (A): H 8.096 8.096 8.271 -0.175 RESID 38 (D): N 124.471 124.471 118.578 5.893 RESID 38 (D): HA 4.844 4.844 4.653 0.191 RESID 38 (D): CA 52.614 52.614 53.964 -1.350 RESID 38 (D): CB 44.407 44.407 43.502 0.905 RESID 38 (D): H 9.004 9.004 8.397 0.607 RESID 39 (L): N 123.936 123.936 124.858 -0.922 RESID 39 (L): HA 4.328 4.328 3.924 0.404 RESID 39 (L): CA 54.037 54.037 56.177 -2.140 RESID 39 (L): CB 41.220 41.220 41.580 -0.359 RESID 39 (L): H 8.125 8.125 8.516 -0.391 RESID 40 (A): N 131.297 131.297 127.585 3.712 RESID 40 (A): HA 4.408 4.408 4.519 -0.111 RESID 40 (A): CA 48.784 48.784 50.694 -1.910 RESID 40 (A): CB 17.979 17.979 19.771 -1.792 RESID 40 (A): H 8.654 8.654 7.943 0.711 RESID 41 (P): HA 4.101 4.101 4.717 -0.616 RESID 41 (P): CA 61.391 61.391 62.472 -1.081 RESID 41 (P): CB 32.097 32.097 32.371 -0.274 RESID 42 (L): N 125.312 125.312 121.274 4.038 RESID 42 (L): HA 3.871 3.871 3.852 0.019 RESID 42 (L): CA 57.861 57.861 58.801 -0.940 RESID 42 (L): CB 40.941 40.941 40.752 0.189 RESID 42 (L): H 8.285 8.285 8.463 -0.178 RESID 43 (S): N 110.669 110.669 114.260 -3.591 RESID 43 (S): HA 4.106 4.106 4.103 0.003 RESID 43 (S): CA 60.497 60.497 62.019 -1.522 RESID 43 (S): CB 61.391 61.391 62.373 -0.982 RESID 43 (S): H 8.453 8.453 8.309 0.144 RESID 44 (V): N 123.933 123.933 121.803 2.130 RESID 44 (V): HA 3.821 3.821 3.782 0.039 RESID 44 (V): CA 64.752 64.752 65.952 -1.200 RESID 44 (V): CB 31.135 31.135 31.598 -0.463 RESID 44 (V): H 7.156 7.156 7.753 -0.597 RESID 45 (L): N 121.150 121.150 119.751 1.399 RESID 45 (L): HA 3.767 3.767 3.962 -0.195 RESID 45 (L): CA 56.599 56.599 57.991 -1.392 RESID 45 (L): CB 40.890 40.890 41.407 -0.517 RESID 45 (L): H 7.997 7.997 8.947 -0.950 RESID 46 (E): N 116.256 116.256 118.298 -2.042 RESID 46 (E): HA 3.678 3.678 4.130 -0.452 RESID 46 (E): CA 58.365 58.365 58.305 0.060 RESID 46 (E): CB 29.622 29.622 30.115 -0.493 RESID 46 (E): H 8.501 8.501 8.234 0.267 RESID 47 (Q): N 117.261 117.261 117.409 -0.148 RESID 47 (Q): HA 4.216 4.216 4.126 0.090 RESID 47 (Q): CA 56.852 56.852 58.218 -1.366 RESID 47 (Q): CB 29.119 29.119 29.097 0.022 RESID 47 (Q): H 7.407 7.407 8.394 -0.987 RESID 48 (S): N 111.890 111.890 112.239 -0.349 RESID 48 (S): HA 4.641 4.641 4.534 0.107 RESID 48 (S): CA 57.956 57.956 57.995 -0.039 RESID 48 (S): CB 63.912 63.912 65.003 -1.091 RESID 48 (S): H 8.566 8.566 8.378 0.188 RESID 49 (G): N 111.545 111.545 109.725 1.820 RESID 49 (G): CA 43.894 43.894 44.552 -0.658 RESID 49 (G): H 7.836 7.836 7.385 0.451 RESID 50 (L): N 121.541 121.541 122.738 -1.197 RESID 50 (L): HA 4.239 4.239 4.238 0.001 RESID 50 (L): CA 51.985 51.985 54.471 -2.486 RESID 50 (L): CB 42.648 42.648 42.013 0.635 RESID 50 (L): H 8.564 8.564 8.392 0.172 RESID 51 (P): HA 4.243 4.243 4.528 -0.285 RESID 51 (P): CB 31.639 31.639 32.789 -1.150 RESID 52 (A): N 127.008 127.008 126.971 0.037 RESID 52 (A): HA 3.790 3.790 4.092 -0.302 RESID 52 (A): CA 54.835 54.835 54.934 -0.099 RESID 52 (A): CB 17.715 17.715 18.600 -0.885 RESID 52 (A): H 8.564 8.564 8.584 -0.020 RESID 53 (K): N 114.535 114.535 115.543 -1.008 RESID 53 (K): HA 4.106 4.106 4.060 0.046 RESID 53 (K): CA 56.852 56.852 58.380 -1.528 RESID 53 (K): CB 31.386 31.386 31.781 -0.395 RESID 53 (K): H 8.364 8.364 8.474 -0.110 RESID 54 (L): N 118.515 118.515 117.073 1.442 RESID 54 (L): HA 4.247 4.247 4.441 -0.194 RESID 54 (L): CA 53.338 53.338 53.800 -0.462 RESID 54 (L): CB 40.890 40.890 41.812 -0.922 RESID 54 (L): H 7.745 7.745 7.099 0.646 RESID 55 (R): N 117.612 117.612 121.238 -3.626 RESID 55 (R): HA 3.927 3.927 4.628 -0.701 RESID 55 (R): CA 56.832 56.832 55.564 1.268 RESID 55 (R): CB 28.610 28.610 32.040 -3.430 RESID 55 (R): H 6.938 6.938 8.182 -1.244 RESID 56 (H): N 123.269 123.269 123.778 -0.509 RESID 56 (H): HA 4.614 4.614 4.690 -0.076 RESID 56 (H): CA 54.835 54.835 55.725 -0.890 RESID 56 (H): CB 32.648 32.648 31.727 0.921 RESID 56 (H): H 7.237 7.237 8.539 -1.302 RESID 57 (E): N 120.895 120.895 118.524 2.371 RESID 57 (E): HA 3.976 3.976 4.259 -0.283 RESID 57 (E): CA 58.871 58.871 57.969 0.902 RESID 57 (E): CB 29.158 29.158 30.724 -1.566 RESID 57 (E): H 7.625 7.625 8.283 -0.658 RESID 58 (Q): N 118.485 118.485 116.388 2.097 RESID 58 (Q): HA 5.425 5.425 4.927 0.498 RESID 58 (Q): CA 54.910 54.910 54.819 0.091 RESID 58 (Q): CB 32.285 32.285 31.187 1.098 RESID 58 (Q): H 8.335 8.335 8.104 0.231 RESID 59 (I): N 123.505 123.505 118.704 4.801 RESID 59 (I): HA 4.492 4.492 4.567 -0.075 RESID 59 (I): CA 58.869 58.869 59.355 -0.486 RESID 59 (I): CB 42.332 42.332 40.519 1.813 RESID 59 (I): H 8.704 8.704 8.682 0.022 RESID 60 (I): N 126.464 126.464 117.287 9.177 RESID 60 (I): HA 4.954 4.954 4.993 -0.039 RESID 60 (I): CA 57.357 57.357 59.368 -2.011 RESID 60 (I): CB 39.131 39.131 42.146 -3.015 RESID 60 (I): H 9.006 9.006 7.765 1.241 RESID 61 (F): N 124.441 124.441 122.377 2.064 RESID 61 (F): HA 5.795 5.795 4.938 0.857 RESID 61 (F): CA 56.131 56.131 57.152 -1.021 RESID 61 (F): CB 42.879 42.879 43.641 -0.762 RESID 61 (F): H 8.938 8.938 8.362 0.576 RESID 62 (H): N 117.494 117.494 120.013 -2.519 RESID 62 (H): HA 5.928 5.928 5.014 0.914 RESID 62 (H): CA 53.322 53.322 55.308 -1.986 RESID 62 (H): CB 35.673 35.673 32.885 2.788 RESID 62 (H): H 9.230 9.230 8.262 0.968 RESID 63 (C): N 120.220 120.220 123.050 -2.830 RESID 63 (C): HA 5.033 5.033 4.497 0.536 RESID 63 (C): CA 56.131 56.131 57.496 -1.365 RESID 63 (C): CB 28.109 28.109 30.534 -2.425 RESID 63 (C): H 8.131 8.131 8.707 -0.576 RESID 65 (A): N 119.272 119.272 119.818 -0.546 RESID 65 (A): HA 5.063 5.063 4.615 0.448 RESID 65 (A): CA 49.793 49.793 51.168 -1.375 RESID 65 (A): CB 19.775 19.775 18.265 1.510 RESID 65 (A): H 8.967 8.967 7.829 1.138 RESID 66 (G): N 113.296 113.296 110.245 3.051 RESID 66 (G): CA 44.934 44.934 45.465 -0.531 RESID 66 (G): H 8.778 8.778 7.687 1.091 RESID 67 (K): N 121.300 121.300 118.484 2.816 RESID 67 (K): HA 4.211 4.211 3.790 0.421 RESID 67 (K): H 8.111 8.111 8.580 -0.469 RESID 68 (R): N 126.092 126.092 119.156 6.936 RESID 68 (R): H 9.067 9.067 8.092 0.975 RESID 69 (T): N 117.153 117.153 111.566 5.587 RESID 69 (T): HA 3.576 3.576 4.475 -0.899 RESID 69 (T): CA 65.397 65.397 62.088 3.309 RESID 69 (T): CB 66.938 66.938 69.728 -2.790 RESID 69 (T): H 10.233 10.233 7.845 2.388 RESID 70 (S): N 113.686 113.686 117.405 -3.719 RESID 70 (S): HA 4.091 4.091 4.109 -0.018 RESID 70 (S): CA 61.391 61.391 60.941 0.450 RESID 70 (S): CB 65.425 65.425 62.832 2.593 RESID 70 (S): H 7.322 7.322 8.378 -1.056 RESID 71 (N): N 118.257 118.257 118.939 -0.682 RESID 71 (N): HA 4.177 4.177 4.524 -0.347 RESID 71 (N): CA 54.736 54.736 55.240 -0.504 RESID 71 (N): CB 38.391 38.391 38.757 -0.366 RESID 71 (N): H 7.863 7.863 8.680 -0.817 RESID 72 (N): N 115.529 115.529 114.697 0.832 RESID 72 (N): HA 5.127 5.127 4.860 0.267 RESID 72 (N): CA 52.173 52.173 53.015 -0.842 RESID 72 (N): CB 39.165 39.165 38.535 0.630 RESID 72 (N): H 7.238 7.238 8.379 -1.141 RESID 73 (A): N 125.388 125.388 124.135 1.253 RESID 73 (A): HA 3.639 3.639 3.969 -0.330 RESID 73 (A): CA 56.133 56.133 55.015 1.118 RESID 73 (A): CB 18.528 18.528 19.179 -0.651 RESID 73 (A): H 7.081 7.081 7.587 -0.506 RESID 74 (D): N 115.501 115.501 119.369 -3.868 RESID 74 (D): HA 4.135 4.135 4.267 -0.132 RESID 74 (D): CA 55.891 55.891 57.363 -1.472 RESID 74 (D): CB 38.699 38.699 40.207 -1.508 RESID 74 (D): H 8.346 8.346 8.478 -0.132 RESID 75 (K): N 122.469 122.469 118.390 4.079 RESID 75 (K): HA 4.024 4.024 3.974 0.050 RESID 75 (K): CA 57.861 57.861 58.945 -1.084 RESID 75 (K): CB 31.660 31.660 31.777 -0.117 RESID 75 (K): H 7.583 7.583 8.230 -0.647 RESID 76 (L): N 119.196 119.196 119.791 -0.595 RESID 76 (L): HA 3.570 3.570 3.734 -0.164 RESID 76 (L): CA 56.852 56.852 57.446 -0.594 RESID 76 (L): CB 39.245 39.245 41.498 -2.253 RESID 76 (L): H 8.069 8.069 7.413 0.656 RESID 77 (A): N 120.302 120.302 118.887 1.415 RESID 77 (A): HA 3.985 3.985 4.089 -0.104 RESID 77 (A): CA 53.794 53.794 52.991 0.803 RESID 77 (A): CB 17.353 17.353 18.612 -1.259 RESID 77 (A): H 8.063 8.063 8.099 -0.036 RESID 78 (A): N 119.602 119.602 117.603 1.999 RESID 78 (A): HA 4.138 4.138 4.515 -0.377 RESID 78 (A): CA 54.049 54.049 51.840 2.209 RESID 78 (A): CB 17.520 17.520 19.592 -2.072 RESID 78 (A): H 7.274 7.274 7.492 -0.218 RESID 79 (I): N 118.809 118.809 118.749 0.060 RESID 79 (I): HA 3.798 3.798 4.047 -0.249 RESID 79 (I): CA 63.354 63.354 62.451 0.903 RESID 79 (I): CB 38.422 38.422 40.180 -1.758 RESID 79 (I): H 8.170 8.170 7.347 0.823 RESID 80 (A): N 118.736 118.736 119.523 -0.787 RESID 80 (A): HA 4.412 4.412 4.545 -0.133 RESID 80 (A): CA 50.801 50.801 50.718 0.083 RESID 80 (A): CB 19.537 19.537 18.877 0.660 RESID 80 (A): H 7.857 7.857 7.301 0.556 RESID 81 (A): N 124.485 124.485 123.230 1.255 RESID 81 (A): HA 4.353 4.353 5.037 -0.684 RESID 81 (A): CA 51.305 51.305 49.335 1.970 RESID 81 (A): CB 16.511 16.511 19.204 -2.693 RESID 81 (A): H 7.191 7.191 7.434 -0.243 RESID 82 (P): CA 62.903 62.903 62.821 0.082 RESID 83 (A): N 128.367 128.367 122.379 5.988 RESID 83 (A): HA 4.058 4.058 4.051 0.007 RESID 83 (A): CA 52.314 52.314 52.947 -0.633 RESID 83 (A): CB 19.001 19.001 19.443 -0.442 RESID 83 (A): H 8.472 8.472 7.616 0.856 RESID 84 (E): N 122.108 122.108 118.922 3.186 RESID 84 (E): HA 4.164 4.164 4.409 -0.245 RESID 84 (E): CA 55.937 55.937 56.319 -0.382 RESID 84 (E): CB 30.213 30.213 31.759 -1.546 RESID 84 (E): H 8.106 8.106 7.996 0.110 RESID 85 (I): N 122.808 122.808 117.951 4.857 RESID 85 (I): HA 5.211 5.211 4.627 0.584 RESID 85 (I): CA 58.365 58.365 59.757 -1.392 RESID 85 (I): CB 39.707 39.707 42.228 -2.521 RESID 85 (I): H 7.850 7.850 7.438 0.412 RESID 86 (F): N 122.937 122.937 119.832 3.105 RESID 86 (F): HA 5.388 5.388 5.228 0.160 RESID 86 (F): CA 54.509 54.509 56.132 -1.623 RESID 86 (F): CB 42.878 42.878 42.754 0.124 RESID 86 (F): H 9.004 9.004 8.008 0.996 RESID 87 (L): N 120.712 120.712 120.014 0.698 RESID 87 (L): HA 5.295 5.295 4.715 0.580 RESID 87 (L): CA 51.810 51.810 54.389 -2.579 RESID 87 (L): CB 42.059 42.059 43.160 -1.101 RESID 87 (L): H 8.785 8.785 9.320 -0.535 RESID 88 (L): N 124.779 124.779 122.316 2.463 RESID 88 (L): HA 4.434 4.434 4.664 -0.230 RESID 88 (L): CA 54.331 54.331 53.793 0.538 RESID 88 (L): CB 42.648 42.648 43.377 -0.729 RESID 88 (L): H 8.243 8.243 8.472 -0.229 RESID 89 (E): N 112.478 112.478 126.016 -13.538 RESID 89 (E): HA 3.881 3.881 4.153 -0.272 RESID 89 (E): H 9.343 9.343 8.118 1.225 RESID 90 (D): N 120.709 120.709 122.259 -1.550 RESID 90 (D): HA 4.168 4.168 4.447 -0.279 RESID 90 (D): H 9.062 9.062 8.535 0.527 RESID 91 (G): N 105.049 105.049 111.121 -6.072 RESID 91 (G): CA 46.263 46.263 45.884 0.379 RESID 91 (G): H 7.848 7.848 8.612 -0.764 RESID 92 (I): N 122.127 122.127 120.553 1.574 RESID 92 (I): HA 3.811 3.811 3.789 0.022 RESID 92 (I): CA 62.656 62.656 65.421 -2.764 RESID 92 (I): CB 37.243 37.243 37.401 -0.158 RESID 92 (I): H 8.077 8.077 8.541 -0.464 RESID 93 (D): N 127.038 127.038 119.066 7.972 RESID 93 (D): HA 4.452 4.452 4.390 0.062 RESID 93 (D): CA 57.357 57.357 57.549 -0.192 RESID 93 (D): CB 38.194 38.194 40.643 -2.449 RESID 93 (D): H 9.094 9.094 8.723 0.371 RESID 94 (G): N 111.411 111.411 106.949 4.462 RESID 94 (G): CA 44.750 44.750 45.892 -1.142 RESID 94 (G): H 8.047 8.047 7.722 0.325 RESID 95 (W): N 127.574 127.574 125.149 2.425 RESID 95 (W): HA 3.738 3.738 4.447 -0.709 RESID 95 (W): CA 60.852 60.852 58.873 1.979 RESID 95 (W): CB 28.613 28.613 29.798 -1.185 RESID 95 (W): H 7.918 7.918 8.436 -0.518 RESID 96 (K): N 117.374 117.374 118.854 -1.480 RESID 96 (K): HA 4.079 4.079 4.238 -0.159 RESID 96 (K): CA 59.091 59.091 56.856 2.235 RESID 96 (K): H 8.625 8.625 8.949 -0.324 RESID 97 (K): N 123.490 123.490 119.876 3.614 RESID 97 (K): HA 4.021 4.021 4.090 -0.069 RESID 97 (K): CB 31.542 31.542 32.548 -1.006 RESID 97 (K): H 8.233 8.233 7.668 0.565 RESID 98 (A): N 120.321 120.321 119.235 1.086 RESID 98 (A): HA 4.248 4.248 4.625 -0.377 RESID 98 (A): CA 51.305 51.305 51.139 0.166 RESID 98 (A): CB 17.744 17.744 19.016 -1.272 RESID 98 (A): H 7.480 7.480 7.174 0.306 RESID 99 (G): N 106.984 106.984 109.149 -2.165 RESID 99 (G): CA 44.246 44.246 46.133 -1.887 RESID 99 (G): H 7.867 7.867 7.943 -0.076 RESID 100 (L): N 122.993 122.993 121.396 1.597 RESID 100 (L): HA 4.277 4.277 4.407 -0.130 RESID 100 (L): CA 52.314 52.314 51.018 1.296 RESID 100 (L): CB 36.786 36.786 42.545 -5.759 RESID 100 (L): H 6.958 6.958 7.145 -0.187 RESID 101 (P): HA 4.492 4.492 4.637 -0.145 RESID 101 (P): CB 32.097 32.097 32.071 0.026 RESID 102 (V): N 111.514 111.514 116.965 -5.451 RESID 102 (V): HA 4.367 4.367 4.613 -0.246 RESID 102 (V): CA 58.869 58.869 60.518 -1.649 RESID 102 (V): CB 35.351 35.351 33.283 2.068 RESID 102 (V): H 7.988 7.988 8.224 -0.236 RESID 103 (A): N 126.676 126.676 122.411 4.265 RESID 103 (A): HA 4.524 4.524 4.560 -0.036 RESID 103 (A): CA 49.793 49.793 51.541 -1.748 RESID 103 (A): CB 18.600 18.600 17.151 1.449 RESID 103 (A): H 8.919 8.919 8.476 0.443 RESID 104 (V): N 121.148 121.148 119.756 1.392 RESID 104 (V): HA 4.475 4.475 4.527 -0.052 RESID 104 (V): CA 59.374 59.374 60.605 -1.231 RESID 104 (V): CB 33.884 33.884 33.015 0.869 RESID 104 (V): H 8.241 8.241 7.510 0.731 RESID 105 (N): N 123.816 123.816 119.371 4.445 RESID 105 (N): HA 4.674 4.674 4.840 -0.166 RESID 105 (N): CA 53.200 53.200 52.629 0.571 RESID 105 (N): CB 37.959 37.959 38.999 -1.040 RESID 105 (N): H 8.150 8.150 8.512 -0.362 RESID 106 (K): N 123.804 123.804 125.683 -1.879 RESID 106 (K): H 8.340 8.340 8.556 -0.216 N HA C CA CB H RESID 3 (T): -4.565 -0.349 ----- 0.508 -1.893 -0.648 RESID 4 (T): 5.645 0.165 ----- 0.699 -0.883 0.071 RESID 5 (I): 0.969 0.213 ----- -1.115 0.493 0.712 RESID 6 (S): 7.429 -0.050 ----- ----- ----- 0.728 RESID 7 (P): ----- -0.514 ----- 0.142 -1.240 ----- RESID 8 (H): -3.138 -0.331 ----- 1.049 -0.872 -0.518 RESID 9 (D): 3.055 -0.217 ----- -0.535 -1.600 -0.819 RESID 10 (A): 0.629 -0.352 ----- -0.461 -0.774 0.694 RESID 11 (Q): 1.090 -0.197 ----- 1.372 -0.633 -0.179 RESID 12 (E): 0.249 -0.271 ----- 0.544 -1.312 -1.118 RESID 13 (L): 1.776 -0.385 ----- -0.412 -1.367 0.313 RESID 14 (I): 4.114 -0.083 ----- -0.937 0.334 0.731 RESID 15 (A): 4.952 -0.069 ----- 0.587 -1.364 -0.036 RESID 16 (R): -0.892 -0.059 ----- -1.294 -1.571 -0.848 RESID 17 (G): 2.298 ----- ----- -0.019 ----- 0.250 RESID 18 (A): -1.644 -0.069 ----- -0.749 -0.909 0.103 RESID 19 (K): -2.741 -0.051 ----- -2.252 -1.645 -0.951 RESID 20 (L): 5.437 0.566 ----- -1.809 -1.226 0.510 RESID 21 (I): 1.687 0.278 ----- -0.396 -2.947 1.534 RESID 22 (D): 6.234 -1.226 ----- -1.677 -1.426 0.360 RESID 23 (I): -5.347 0.838 ----- -0.866 1.025 0.199 RESID 24 (R): 4.587 -0.266 ----- 1.444 -0.756 0.988 RESID 25 (D): -6.230 -0.033 ----- -1.024 -0.523 -0.862 RESID 26 (A): 1.002 -0.365 ----- 1.537 -2.617 0.595 RESID 27 (D): -3.813 -0.087 ----- -0.020 -1.371 0.024 RESID 28 (E): 0.718 0.009 ----- -0.503 -0.977 -1.419 RESID 29 (Y): 3.070 -0.586 ----- 2.693 -0.983 -0.103 RESID 30 (L): -4.195 -0.200 ----- -1.151 -0.426 0.529 RESID 31 (R): 0.438 0.070 ----- -0.319 -0.123 -1.232 RESID 32 (E): 1.449 0.243 ----- -0.286 0.867 -0.814 RESID 33 (H): -2.734 0.055 ----- -1.823 -1.512 -0.373 RESID 34 (I): 10.422 0.106 ----- -2.063 -0.995 2.154 RESID 35 (P): ----- -0.091 ----- ----- ----- ----- RESID 36 (E): -7.811 0.172 ----- 0.878 -0.979 0.256 RESID 37 (A): -3.711 -0.377 ----- 1.041 -1.638 -0.175 RESID 38 (D): 5.893 0.191 ----- -1.350 0.905 0.607 RESID 39 (L): -0.922 0.404 ----- -2.140 -0.359 -0.391 RESID 40 (A): 3.712 -0.111 ----- -1.910 -1.792 0.711 RESID 41 (P): ----- -0.616 ----- -1.081 -0.274 ----- RESID 42 (L): 4.038 0.019 ----- -0.940 0.189 -0.178 RESID 43 (S): -3.591 0.003 ----- -1.522 -0.982 0.144 RESID 44 (V): 2.130 0.039 ----- -1.200 -0.463 -0.597 RESID 45 (L): 1.399 -0.195 ----- -1.392 -0.517 -0.950 RESID 46 (E): -2.042 -0.452 ----- 0.060 -0.493 0.267 RESID 47 (Q): -0.148 0.090 ----- -1.366 0.022 -0.987 RESID 48 (S): -0.349 0.107 ----- -0.039 -1.091 0.188 RESID 49 (G): 1.820 ----- ----- -0.658 ----- 0.451 RESID 50 (L): -1.197 0.001 ----- -2.486 0.635 0.172 RESID 51 (P): ----- -0.285 ----- ----- -1.150 ----- RESID 52 (A): 0.037 -0.302 ----- -0.099 -0.885 -0.020 RESID 53 (K): -1.008 0.046 ----- -1.528 -0.395 -0.110 RESID 54 (L): 1.442 -0.194 ----- -0.462 -0.922 0.646 RESID 55 (R): -3.626 -0.701 ----- 1.268 -3.430 -1.244 RESID 56 (H): -0.509 -0.076 ----- -0.890 0.921 -1.302 RESID 57 (E): 2.371 -0.283 ----- 0.902 -1.566 -0.658 RESID 58 (Q): 2.097 0.498 ----- 0.091 1.098 0.231 RESID 59 (I): 4.801 -0.075 ----- -0.486 1.813 0.022 RESID 60 (I): 9.177 -0.039 ----- -2.011 -3.015 1.241 RESID 61 (F): 2.064 0.857 ----- -1.021 -0.762 0.576 RESID 62 (H): -2.519 0.914 ----- -1.986 2.788 0.968 RESID 63 (C): -2.830 0.536 ----- -1.365 -2.425 -0.576 RESID 65 (A): -0.546 0.448 ----- -1.375 1.510 1.138 RESID 66 (G): 3.051 ----- ----- -0.531 ----- 1.091 RESID 67 (K): 2.816 0.421 ----- ----- ----- -0.469 RESID 68 (R): 6.936 ----- ----- ----- ----- 0.975 RESID 69 (T): 5.587 -0.899 ----- 3.309 -2.790 2.388 RESID 70 (S): -3.719 -0.018 ----- 0.450 2.593 -1.056 RESID 71 (N): -0.682 -0.347 ----- -0.504 -0.366 -0.817 RESID 72 (N): 0.832 0.267 ----- -0.842 0.630 -1.141 RESID 73 (A): 1.253 -0.330 ----- 1.118 -0.651 -0.506 RESID 74 (D): -3.868 -0.132 ----- -1.472 -1.508 -0.132 RESID 75 (K): 4.079 0.050 ----- -1.084 -0.117 -0.647 RESID 76 (L): -0.595 -0.164 ----- -0.594 -2.253 0.656 RESID 77 (A): 1.415 -0.104 ----- 0.803 -1.259 -0.036 RESID 78 (A): 1.999 -0.377 ----- 2.209 -2.072 -0.218 RESID 79 (I): 0.060 -0.249 ----- 0.903 -1.758 0.823 RESID 80 (A): -0.787 -0.133 ----- 0.083 0.660 0.556 RESID 81 (A): 1.255 -0.684 ----- 1.970 -2.693 -0.243 RESID 82 (P): ----- ----- ----- 0.082 ----- ----- RESID 83 (A): 5.988 0.007 ----- -0.633 -0.442 0.856 RESID 84 (E): 3.186 -0.245 ----- -0.382 -1.546 0.110 RESID 85 (I): 4.857 0.584 ----- -1.392 -2.521 0.412 RESID 86 (F): 3.105 0.160 ----- -1.623 0.124 0.996 RESID 87 (L): 0.698 0.580 ----- -2.579 -1.101 -0.535 RESID 88 (L): 2.463 -0.230 ----- 0.538 -0.729 -0.229 RESID 89 (E): -13.538 -0.272 ----- ----- ----- 1.225 RESID 90 (D): -1.550 -0.279 ----- ----- ----- 0.527 RESID 91 (G): -6.072 ----- ----- 0.379 ----- -0.764 RESID 92 (I): 1.574 0.022 ----- -2.764 -0.158 -0.464 RESID 93 (D): 7.972 0.062 ----- -0.192 -2.449 0.371 RESID 94 (G): 4.462 ----- ----- -1.142 ----- 0.325 RESID 95 (W): 2.425 -0.709 ----- 1.979 -1.185 -0.518 RESID 96 (K): -1.480 -0.159 ----- 2.235 ----- -0.324 RESID 97 (K): 3.614 -0.069 ----- ----- -1.006 0.565 RESID 98 (A): 1.086 -0.377 ----- 0.166 -1.272 0.306 RESID 99 (G): -2.165 ----- ----- -1.887 ----- -0.076 RESID 100 (L): 1.597 -0.130 ----- 1.296 -5.759 -0.187 RESID 101 (P): ----- -0.145 ----- ----- 0.026 ----- RESID 102 (V): -5.451 -0.246 ----- -1.649 2.068 -0.236 RESID 103 (A): 4.265 -0.036 ----- -1.748 1.449 0.443 RESID 104 (V): 1.392 -0.052 ----- -1.231 0.869 0.731 RESID 105 (N): 4.445 -0.166 ----- 0.571 -1.040 -0.362 RESID 106 (K): -1.879 ----- ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 98 Average Difference: -0.811 +/- 3.839 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 107 Average Difference: 0.053 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 94 Average Difference: 0.395 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 89 Average Difference: 0.766 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 98 Average Difference: -0.048 +/- 0.740 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 121.127 -0.364 RESID 2 (L): HA 4.384 4.384 4.137 0.247 RESID 2 (L): CA 53.827 53.827 56.044 -2.216 RESID 2 (L): CB 42.229 42.229 42.303 -0.074 RESID 2 (L): H 7.888 7.888 8.372 -0.484 RESID 3 (T): N 118.330 118.330 108.906 9.424 RESID 3 (T): HA 4.469 4.469 4.358 0.111 RESID 3 (T): CA 61.391 61.391 60.993 0.398 RESID 3 (T): CB 69.496 69.496 70.369 -0.873 RESID 3 (T): H 7.905 7.905 7.612 0.293 RESID 4 (T): N 122.024 122.024 115.845 6.179 RESID 4 (T): HA 5.171 5.171 4.926 0.245 RESID 4 (T): CA 61.595 61.595 60.840 0.755 RESID 4 (T): CB 69.027 69.027 70.886 -1.859 RESID 4 (T): H 8.504 8.504 8.308 0.196 RESID 5 (I): N 122.667 122.667 120.937 1.730 RESID 5 (I): HA 4.973 4.973 4.412 0.561 RESID 5 (I): CA 57.971 57.971 60.883 -2.912 RESID 5 (I): CB 41.458 41.458 41.106 0.352 RESID 5 (I): H 8.903 8.903 8.447 0.456 RESID 6 (S): N 123.156 123.156 117.522 5.634 RESID 6 (S): HA 4.785 4.785 5.060 -0.275 RESID 6 (S): H 9.138 9.138 8.313 0.825 RESID 7 (P): HA 4.004 4.004 4.583 -0.579 RESID 7 (P): CA 65.510 65.510 63.361 2.149 RESID 7 (P): CB 30.924 30.924 31.001 -0.077 RESID 8 (H): N 114.319 114.319 120.240 -5.921 RESID 8 (H): HA 3.989 3.989 4.616 -0.627 RESID 8 (H): CA 60.050 60.050 57.443 2.607 RESID 8 (H): CB 28.613 28.613 31.961 -3.348 RESID 8 (H): H 8.127 8.127 8.330 -0.203 RESID 9 (D): N 121.300 121.300 121.046 0.254 RESID 9 (D): HA 4.301 4.301 4.787 -0.486 RESID 9 (D): CA 56.455 56.455 54.894 1.561 RESID 9 (D): CB 38.699 38.699 41.821 -3.122 RESID 9 (D): H 7.639 7.639 8.290 -0.651 RESID 10 (A): N 123.991 123.991 123.025 0.966 RESID 10 (A): HA 3.719 3.719 4.020 -0.301 RESID 10 (A): CA 54.331 54.331 54.949 -0.618 RESID 10 (A): CB 17.549 17.549 18.507 -0.958 RESID 10 (A): H 8.820 8.820 7.519 1.301 RESID 11 (Q): N 118.128 118.128 116.250 1.878 RESID 11 (Q): HA 3.933 3.933 4.121 -0.188 RESID 11 (Q): CA 59.389 59.389 57.803 1.586 RESID 11 (Q): CB 27.948 27.948 28.360 -0.412 RESID 11 (Q): H 8.353 8.353 8.633 -0.280 RESID 12 (E): N 119.307 119.307 119.963 -0.656 RESID 12 (E): HA 4.023 4.023 4.269 -0.246 RESID 12 (E): CA 58.476 58.476 58.426 0.050 RESID 12 (E): CB 28.532 28.532 30.256 -1.724 RESID 12 (E): H 7.197 7.197 8.136 -0.939 RESID 13 (L): N 120.635 120.635 117.829 2.806 RESID 13 (L): HA 3.821 3.821 4.130 -0.309 RESID 13 (L): CA 57.065 57.065 58.091 -1.026 RESID 13 (L): CB 40.890 40.890 41.571 -0.681 RESID 13 (L): H 7.554 7.554 7.478 0.076 RESID 14 (I): N 123.021 123.021 119.724 3.297 RESID 14 (I): HA 3.827 3.827 3.863 -0.036 RESID 14 (I): CA 64.053 64.053 64.652 -0.599 RESID 14 (I): CB 38.115 38.115 37.793 0.322 RESID 14 (I): H 8.710 8.710 7.950 0.760 RESID 15 (A): N 124.504 124.504 120.548 3.956 RESID 15 (A): HA 4.115 4.115 4.365 -0.250 RESID 15 (A): CA 54.257 54.257 53.863 0.394 RESID 15 (A): CB 17.040 17.040 18.424 -1.384 RESID 15 (A): H 7.758 7.758 7.876 -0.118 RESID 16 (R): N 115.990 115.990 116.313 -0.323 RESID 16 (R): HA 4.348 4.348 4.355 -0.007 RESID 16 (R): CA 55.416 55.416 56.838 -1.422 RESID 16 (R): CB 29.762 29.762 30.935 -1.173 RESID 16 (R): H 7.252 7.252 7.612 -0.360 RESID 17 (G): N 107.981 107.981 105.618 2.363 RESID 17 (G): CA 44.854 44.854 45.354 -0.500 RESID 17 (G): H 7.748 7.748 7.541 0.207 RESID 18 (A): N 123.914 123.914 124.907 -0.993 RESID 18 (A): HA 4.221 4.221 4.282 -0.061 RESID 18 (A): CA 52.270 52.270 53.052 -0.782 RESID 18 (A): CB 18.638 18.638 19.514 -0.876 RESID 18 (A): H 7.940 7.940 7.745 0.195 RESID 19 (K): N 119.436 119.436 122.185 -2.749 RESID 19 (K): HA 4.301 4.301 4.333 -0.032 RESID 19 (K): CA 53.105 53.105 55.429 -2.324 RESID 19 (K): CB 32.856 32.856 34.796 -1.940 RESID 19 (K): H 7.565 7.565 8.241 -0.676 RESID 20 (L): N 127.401 127.401 124.349 3.052 RESID 20 (L): HA 5.042 5.042 4.839 0.203 RESID 20 (L): CA 52.314 52.314 54.279 -1.965 RESID 20 (L): CB 43.234 43.234 44.565 -1.331 RESID 20 (L): H 8.727 8.727 8.463 0.264 RESID 21 (I): N 128.186 128.186 127.519 0.667 RESID 21 (I): HA 4.547 4.547 4.225 0.322 RESID 21 (I): CA 59.589 59.589 59.971 -0.382 RESID 21 (I): CB 38.545 38.545 40.808 -2.263 RESID 21 (I): H 9.366 9.366 7.822 1.544 RESID 22 (D): N 129.968 129.968 125.018 4.950 RESID 22 (D): HA 3.803 3.803 4.673 -0.870 RESID 22 (D): CA 51.435 51.435 52.860 -1.425 RESID 22 (D): CB 42.062 42.062 42.248 -0.186 RESID 22 (D): H 8.583 8.583 7.790 0.793 RESID 23 (I): N 116.266 116.266 119.547 -3.281 RESID 23 (I): HA 5.229 5.229 4.333 0.896 RESID 23 (I): CA 59.374 59.374 59.784 -0.410 RESID 23 (I): CB 37.327 37.327 36.726 0.601 RESID 23 (I): H 7.836 7.836 7.315 0.521 RESID 24 (R): N 125.001 125.001 119.955 5.046 RESID 24 (R): HA 4.116 4.116 4.530 -0.414 RESID 24 (R): CA 55.943 55.943 54.154 1.789 RESID 24 (R): CB 30.135 30.135 32.051 -1.916 RESID 24 (R): H 8.195 8.195 7.183 1.012 RESID 25 (D): N 112.839 112.839 120.563 -7.724 RESID 25 (D): HA 4.545 4.545 4.533 0.012 RESID 25 (D): CA 53.870 53.870 54.827 -0.957 RESID 25 (D): CB 41.327 41.327 41.430 -0.103 RESID 25 (D): H 7.660 7.660 8.474 -0.814 RESID 26 (A): N 122.145 122.145 123.842 -1.697 RESID 26 (A): HA 3.897 3.897 4.159 -0.262 RESID 26 (A): CA 54.958 54.958 54.839 0.119 RESID 26 (A): CB 17.520 17.520 19.001 -1.481 RESID 26 (A): H 8.766 8.766 8.415 0.351 RESID 27 (D): N 115.380 115.380 118.042 -2.662 RESID 27 (D): HA 4.299 4.299 4.381 -0.082 RESID 27 (D): CA 56.451 56.451 56.878 -0.427 RESID 27 (D): CB 39.156 39.156 40.068 -0.912 RESID 27 (D): H 8.686 8.686 8.613 0.073 RESID 28 (E): N 120.081 120.081 117.582 2.499 RESID 28 (E): HA 4.086 4.086 4.144 -0.058 RESID 28 (E): CA 58.389 58.389 58.610 -0.221 RESID 28 (E): CB 28.728 28.728 29.599 -0.871 RESID 28 (E): H 7.397 7.397 8.611 -1.214 RESID 29 (Y): N 121.205 121.205 119.614 1.591 RESID 29 (Y): HA 4.083 4.083 4.583 -0.500 RESID 29 (Y): CA 60.378 60.378 59.005 1.373 RESID 29 (Y): CB 38.699 38.699 38.889 -0.190 RESID 29 (Y): H 7.506 7.506 8.189 -0.683 RESID 30 (L): N 118.828 118.828 120.113 -1.285 RESID 30 (L): HA 3.850 3.850 3.868 -0.018 RESID 30 (L): CA 56.348 56.348 57.011 -0.663 RESID 30 (L): CB 41.220 41.220 42.174 -0.954 RESID 30 (L): H 8.211 8.211 8.000 0.211 RESID 31 (R): N 118.220 118.220 117.638 0.582 RESID 31 (R): HA 4.101 4.101 4.354 -0.253 RESID 31 (R): CA 58.365 58.365 56.960 1.405 RESID 31 (R): CB 30.074 30.074 31.165 -1.091 RESID 31 (R): H 7.120 7.120 7.920 -0.800 RESID 32 (E): N 117.980 117.980 119.588 -1.608 RESID 32 (E): HA 4.884 4.884 4.191 0.693 RESID 32 (E): CA 55.339 55.339 57.682 -2.343 RESID 32 (E): CB 31.698 31.698 30.593 1.105 RESID 32 (E): H 7.506 7.506 8.209 -0.703 RESID 33 (H): N 118.257 118.257 119.517 -1.260 RESID 33 (H): HA 4.643 4.643 4.917 -0.274 RESID 33 (H): CA 53.766 53.766 55.422 -1.657 RESID 33 (H): CB 29.940 29.940 29.886 0.054 RESID 33 (H): H 8.269 8.269 8.630 -0.361 RESID 34 (I): N 127.809 127.809 127.132 0.677 RESID 34 (I): HA 3.920 3.920 3.797 0.123 RESID 34 (I): CA 59.648 59.648 62.502 -2.854 RESID 34 (I): CB 37.959 37.959 38.140 -0.181 RESID 34 (I): H 9.989 9.989 8.891 1.098 RESID 35 (P): HA 4.198 4.198 4.018 0.180 RESID 36 (E): N 114.414 114.414 116.690 -2.276 RESID 36 (E): HA 4.082 4.082 4.201 -0.119 RESID 36 (E): CA 57.861 57.861 56.452 1.409 RESID 36 (E): CB 28.109 28.109 30.172 -2.063 RESID 36 (E): H 8.557 8.557 7.764 0.793 RESID 37 (A): N 122.882 122.882 123.746 -0.864 RESID 37 (A): HA 4.439 4.439 5.163 -0.724 RESID 37 (A): CA 52.005 52.005 51.506 0.499 RESID 37 (A): CB 20.438 20.438 21.922 -1.484 RESID 37 (A): H 8.096 8.096 8.127 -0.031 RESID 38 (D): N 124.471 124.471 118.628 5.843 RESID 38 (D): HA 4.844 4.844 4.791 0.053 RESID 38 (D): CA 52.614 52.614 54.046 -1.432 RESID 38 (D): CB 44.407 44.407 44.252 0.155 RESID 38 (D): H 9.004 9.004 8.441 0.563 RESID 39 (L): N 123.936 123.936 125.079 -1.143 RESID 39 (L): HA 4.328 4.328 3.795 0.533 RESID 39 (L): CA 54.037 54.037 55.937 -1.900 RESID 39 (L): CB 41.220 41.220 41.333 -0.113 RESID 39 (L): H 8.125 8.125 8.153 -0.028 RESID 40 (A): N 131.297 131.297 127.228 4.069 RESID 40 (A): HA 4.408 4.408 4.406 0.002 RESID 40 (A): CA 48.784 48.784 50.906 -2.122 RESID 40 (A): CB 17.979 17.979 19.284 -1.305 RESID 40 (A): H 8.654 8.654 7.898 0.756 RESID 41 (P): HA 4.101 4.101 4.667 -0.566 RESID 41 (P): CA 61.391 61.391 62.369 -0.978 RESID 41 (P): CB 32.097 32.097 32.395 -0.298 RESID 42 (L): N 125.312 125.312 121.142 4.170 RESID 42 (L): HA 3.871 3.871 3.895 -0.024 RESID 42 (L): CA 57.861 57.861 58.781 -0.920 RESID 42 (L): CB 40.941 40.941 41.171 -0.230 RESID 42 (L): H 8.285 8.285 8.437 -0.152 RESID 43 (S): N 110.669 110.669 114.486 -3.817 RESID 43 (S): HA 4.106 4.106 4.054 0.052 RESID 43 (S): CA 60.497 60.497 62.943 -2.446 RESID 43 (S): CB 61.391 61.391 62.774 -1.383 RESID 43 (S): H 8.453 8.453 8.265 0.188 RESID 44 (V): N 123.933 123.933 121.421 2.512 RESID 44 (V): HA 3.821 3.821 3.685 0.136 RESID 44 (V): CA 64.752 64.752 66.360 -1.608 RESID 44 (V): CB 31.135 31.135 31.721 -0.586 RESID 44 (V): H 7.156 7.156 7.746 -0.590 RESID 45 (L): N 121.150 121.150 119.501 1.649 RESID 45 (L): HA 3.767 3.767 3.931 -0.164 RESID 45 (L): CA 56.599 56.599 57.967 -1.368 RESID 45 (L): CB 40.890 40.890 41.501 -0.611 RESID 45 (L): H 7.997 7.997 8.943 -0.946 RESID 46 (E): N 116.256 116.256 118.516 -2.260 RESID 46 (E): HA 3.678 3.678 4.077 -0.399 RESID 46 (E): CA 58.365 58.365 58.590 -0.225 RESID 46 (E): CB 29.622 29.622 29.964 -0.342 RESID 46 (E): H 8.501 8.501 8.155 0.346 RESID 47 (Q): N 117.261 117.261 116.885 0.376 RESID 47 (Q): HA 4.216 4.216 4.152 0.064 RESID 47 (Q): CA 56.852 56.852 57.997 -1.145 RESID 47 (Q): CB 29.119 29.119 29.094 0.025 RESID 47 (Q): H 7.407 7.407 7.943 -0.536 RESID 48 (S): N 111.890 111.890 112.358 -0.468 RESID 48 (S): HA 4.641 4.641 4.486 0.155 RESID 48 (S): CA 57.956 57.956 57.998 -0.042 RESID 48 (S): CB 63.912 63.912 64.874 -0.962 RESID 48 (S): H 8.566 8.566 8.433 0.133 RESID 49 (G): N 111.545 111.545 109.211 2.334 RESID 49 (G): CA 43.894 43.894 44.613 -0.719 RESID 49 (G): H 7.836 7.836 7.553 0.283 RESID 50 (L): N 121.541 121.541 124.811 -3.270 RESID 50 (L): HA 4.239 4.239 4.295 -0.056 RESID 50 (L): CA 51.985 51.985 54.681 -2.696 RESID 50 (L): CB 42.648 42.648 41.691 0.957 RESID 50 (L): H 8.564 8.564 8.482 0.082 RESID 51 (P): HA 4.243 4.243 4.602 -0.359 RESID 51 (P): CB 31.639 31.639 32.713 -1.074 RESID 52 (A): N 127.008 127.008 125.138 1.870 RESID 52 (A): HA 3.790 3.790 4.146 -0.356 RESID 52 (A): CA 54.835 54.835 54.893 -0.058 RESID 52 (A): CB 17.715 17.715 18.514 -0.799 RESID 52 (A): H 8.564 8.564 8.564 0.000 RESID 53 (K): N 114.535 114.535 115.875 -1.340 RESID 53 (K): HA 4.106 4.106 4.101 0.005 RESID 53 (K): CA 56.852 56.852 58.314 -1.462 RESID 53 (K): CB 31.386 31.386 31.696 -0.310 RESID 53 (K): H 8.364 8.364 8.417 -0.053 RESID 54 (L): N 118.515 118.515 116.974 1.541 RESID 54 (L): HA 4.247 4.247 4.471 -0.224 RESID 54 (L): CA 53.338 53.338 53.867 -0.529 RESID 54 (L): CB 40.890 40.890 42.098 -1.208 RESID 54 (L): H 7.745 7.745 7.227 0.518 RESID 55 (R): N 117.612 117.612 121.380 -3.768 RESID 55 (R): HA 3.927 3.927 4.610 -0.683 RESID 55 (R): CA 56.832 56.832 55.328 1.504 RESID 55 (R): CB 28.610 28.610 32.088 -3.478 RESID 55 (R): H 6.938 6.938 8.058 -1.120 RESID 56 (H): N 123.269 123.269 122.726 0.543 RESID 56 (H): HA 4.614 4.614 4.798 -0.184 RESID 56 (H): CA 54.835 54.835 55.262 -0.427 RESID 56 (H): CB 32.648 32.648 32.320 0.328 RESID 56 (H): H 7.237 7.237 8.582 -1.345 RESID 57 (E): N 120.895 120.895 118.660 2.235 RESID 57 (E): HA 3.976 3.976 4.282 -0.306 RESID 57 (E): CA 58.871 58.871 58.038 0.832 RESID 57 (E): CB 29.158 29.158 30.545 -1.387 RESID 57 (E): H 7.625 7.625 8.486 -0.861 RESID 58 (Q): N 118.485 118.485 115.163 3.322 RESID 58 (Q): HA 5.425 5.425 5.128 0.297 RESID 58 (Q): CA 54.910 54.910 54.586 0.324 RESID 58 (Q): CB 32.285 32.285 29.009 3.276 RESID 58 (Q): H 8.335 8.335 7.834 0.501 RESID 59 (I): N 123.505 123.505 118.590 4.915 RESID 59 (I): HA 4.492 4.492 4.982 -0.490 RESID 59 (I): CA 58.869 58.869 60.092 -1.223 RESID 59 (I): CB 42.332 42.332 40.122 2.210 RESID 59 (I): H 8.704 8.704 8.366 0.338 RESID 60 (I): N 126.464 126.464 119.412 7.052 RESID 60 (I): HA 4.954 4.954 5.113 -0.159 RESID 60 (I): CA 57.357 57.357 59.216 -1.859 RESID 60 (I): CB 39.131 39.131 42.317 -3.186 RESID 60 (I): H 9.006 9.006 8.812 0.194 RESID 61 (F): N 124.441 124.441 121.278 3.163 RESID 61 (F): HA 5.795 5.795 5.049 0.746 RESID 61 (F): CA 56.131 56.131 56.622 -0.491 RESID 61 (F): CB 42.879 42.879 43.874 -0.995 RESID 61 (F): H 8.938 8.938 8.395 0.543 RESID 62 (H): N 117.494 117.494 115.069 2.425 RESID 62 (H): HA 5.928 5.928 5.023 0.905 RESID 62 (H): CA 53.322 53.322 55.582 -2.260 RESID 62 (H): CB 35.673 35.673 31.819 3.854 RESID 62 (H): H 9.230 9.230 7.990 1.240 RESID 63 (C): N 120.220 120.220 121.624 -1.404 RESID 63 (C): HA 5.033 5.033 4.694 0.339 RESID 63 (C): CA 56.131 56.131 55.856 0.275 RESID 63 (C): CB 28.109 28.109 31.446 -3.337 RESID 63 (C): H 8.131 8.131 8.808 -0.677 RESID 65 (A): N 119.272 119.272 120.180 -0.908 RESID 65 (A): HA 5.063 5.063 4.590 0.473 RESID 65 (A): CA 49.793 49.793 51.714 -1.921 RESID 65 (A): CB 19.775 19.775 19.366 0.409 RESID 65 (A): H 8.967 8.967 7.368 1.599 RESID 66 (G): N 113.296 113.296 108.847 4.449 RESID 66 (G): CA 44.934 44.934 46.219 -1.285 RESID 66 (G): H 8.778 8.778 8.236 0.542 RESID 67 (K): N 121.300 121.300 126.069 -4.769 RESID 67 (K): HA 4.211 4.211 4.404 -0.193 RESID 67 (K): H 8.111 8.111 7.919 0.192 RESID 68 (R): N 126.092 126.092 122.283 3.809 RESID 68 (R): H 9.067 9.067 8.605 0.462 RESID 69 (T): N 117.153 117.153 112.973 4.180 RESID 69 (T): HA 3.576 3.576 4.365 -0.789 RESID 69 (T): CA 65.397 65.397 62.036 3.361 RESID 69 (T): CB 66.938 66.938 69.489 -2.551 RESID 69 (T): H 10.233 10.233 8.188 2.045 RESID 70 (S): N 113.686 113.686 116.968 -3.282 RESID 70 (S): HA 4.091 4.091 4.262 -0.171 RESID 70 (S): CA 61.391 61.391 60.139 1.252 RESID 70 (S): CB 65.425 65.425 62.713 2.712 RESID 70 (S): H 7.322 7.322 8.397 -1.075 RESID 71 (N): N 118.257 118.257 119.152 -0.895 RESID 71 (N): HA 4.177 4.177 4.525 -0.348 RESID 71 (N): CA 54.736 54.736 55.271 -0.535 RESID 71 (N): CB 38.391 38.391 38.551 -0.160 RESID 71 (N): H 7.863 7.863 8.643 -0.780 RESID 72 (N): N 115.529 115.529 115.268 0.261 RESID 72 (N): HA 5.127 5.127 4.900 0.227 RESID 72 (N): CA 52.173 52.173 52.896 -0.723 RESID 72 (N): CB 39.165 39.165 38.805 0.360 RESID 72 (N): H 7.238 7.238 8.027 -0.789 RESID 73 (A): N 125.388 125.388 122.083 3.305 RESID 73 (A): HA 3.639 3.639 4.238 -0.599 RESID 73 (A): CA 56.133 56.133 54.108 2.025 RESID 73 (A): CB 18.528 18.528 19.506 -0.978 RESID 73 (A): H 7.081 7.081 7.529 -0.448 RESID 74 (D): N 115.501 115.501 119.476 -3.975 RESID 74 (D): HA 4.135 4.135 4.207 -0.072 RESID 74 (D): CA 55.891 55.891 57.852 -1.962 RESID 74 (D): CB 38.699 38.699 40.379 -1.679 RESID 74 (D): H 8.346 8.346 8.682 -0.336 RESID 75 (K): N 122.469 122.469 118.316 4.153 RESID 75 (K): HA 4.024 4.024 4.079 -0.055 RESID 75 (K): CA 57.861 57.861 59.157 -1.296 RESID 75 (K): CB 31.660 31.660 32.240 -0.580 RESID 75 (K): H 7.583 7.583 8.280 -0.697 RESID 76 (L): N 119.196 119.196 120.274 -1.078 RESID 76 (L): HA 3.570 3.570 3.780 -0.210 RESID 76 (L): CA 56.852 56.852 57.367 -0.515 RESID 76 (L): CB 39.245 39.245 41.111 -1.866 RESID 76 (L): H 8.069 8.069 7.825 0.244 RESID 77 (A): N 120.302 120.302 121.870 -1.568 RESID 77 (A): HA 3.985 3.985 3.888 0.097 RESID 77 (A): CA 53.794 53.794 54.767 -0.973 RESID 77 (A): CB 17.353 17.353 18.179 -0.826 RESID 77 (A): H 8.063 8.063 7.882 0.181 RESID 78 (A): N 119.602 119.602 120.045 -0.443 RESID 78 (A): HA 4.138 4.138 4.123 0.015 RESID 78 (A): CA 54.049 54.049 54.161 -0.112 RESID 78 (A): CB 17.520 17.520 18.754 -1.234 RESID 78 (A): H 7.274 7.274 7.606 -0.332 RESID 79 (I): N 118.809 118.809 118.769 0.040 RESID 79 (I): HA 3.798 3.798 3.785 0.013 RESID 79 (I): CA 63.354 63.354 63.698 -0.344 RESID 79 (I): CB 38.422 38.422 38.708 -0.286 RESID 79 (I): H 8.170 8.170 7.786 0.384 RESID 80 (A): N 118.736 118.736 117.741 0.995 RESID 80 (A): HA 4.412 4.412 4.577 -0.165 RESID 80 (A): CA 50.801 50.801 50.288 0.513 RESID 80 (A): CB 19.537 19.537 18.697 0.840 RESID 80 (A): H 7.857 7.857 7.742 0.115 RESID 81 (A): N 124.485 124.485 123.073 1.412 RESID 81 (A): HA 4.353 4.353 5.121 -0.768 RESID 81 (A): CA 51.305 51.305 49.278 2.027 RESID 81 (A): CB 16.511 16.511 18.953 -2.442 RESID 81 (A): H 7.191 7.191 7.260 -0.069 RESID 82 (P): CA 62.903 62.903 62.884 0.019 RESID 83 (A): N 128.367 128.367 122.214 6.153 RESID 83 (A): HA 4.058 4.058 4.094 -0.036 RESID 83 (A): CA 52.314 52.314 52.890 -0.576 RESID 83 (A): CB 19.001 19.001 19.374 -0.373 RESID 83 (A): H 8.472 8.472 7.682 0.790 RESID 84 (E): N 122.108 122.108 122.812 -0.704 RESID 84 (E): HA 4.164 4.164 4.470 -0.306 RESID 84 (E): CA 55.937 55.937 56.952 -1.015 RESID 84 (E): CB 30.213 30.213 31.198 -0.985 RESID 84 (E): H 8.106 8.106 8.030 0.076 RESID 85 (I): N 122.808 122.808 121.466 1.342 RESID 85 (I): HA 5.211 5.211 4.781 0.430 RESID 85 (I): CA 58.365 58.365 58.725 -0.360 RESID 85 (I): CB 39.707 39.707 40.365 -0.658 RESID 85 (I): H 7.850 7.850 8.419 -0.569 RESID 86 (F): N 122.937 122.937 120.860 2.077 RESID 86 (F): HA 5.388 5.388 4.773 0.615 RESID 86 (F): CA 54.509 54.509 56.800 -2.292 RESID 86 (F): CB 42.878 42.878 43.274 -0.396 RESID 86 (F): H 9.004 9.004 8.178 0.826 RESID 87 (L): N 120.712 120.712 119.291 1.421 RESID 87 (L): HA 5.295 5.295 4.880 0.415 RESID 87 (L): CA 51.810 51.810 53.869 -2.059 RESID 87 (L): CB 42.059 42.059 44.321 -2.262 RESID 87 (L): H 8.785 8.785 8.285 0.500 RESID 88 (L): N 124.779 124.779 121.823 2.956 RESID 88 (L): HA 4.434 4.434 4.780 -0.346 RESID 88 (L): CA 54.331 54.331 53.517 0.814 RESID 88 (L): CB 42.648 42.648 44.687 -2.039 RESID 88 (L): H 8.243 8.243 8.539 -0.296 RESID 89 (E): N 112.478 112.478 126.132 -13.654 RESID 89 (E): HA 3.881 3.881 3.954 -0.073 RESID 89 (E): H 9.343 9.343 8.323 1.020 RESID 90 (D): N 120.709 120.709 112.772 7.937 RESID 90 (D): HA 4.168 4.168 4.969 -0.801 RESID 90 (D): H 9.062 9.062 7.631 1.431 RESID 91 (G): N 105.049 105.049 110.431 -5.382 RESID 91 (G): CA 46.263 46.263 46.376 -0.113 RESID 91 (G): H 7.848 7.848 8.635 -0.787 RESID 92 (I): N 122.127 122.127 121.294 0.833 RESID 92 (I): HA 3.811 3.811 3.808 0.003 RESID 92 (I): CA 62.656 62.656 64.520 -1.864 RESID 92 (I): CB 37.243 37.243 37.021 0.222 RESID 92 (I): H 8.077 8.077 8.046 0.031 RESID 93 (D): N 127.038 127.038 118.656 8.382 RESID 93 (D): HA 4.452 4.452 4.489 -0.037 RESID 93 (D): CA 57.357 57.357 56.589 0.768 RESID 93 (D): CB 38.194 38.194 40.182 -1.988 RESID 93 (D): H 9.094 9.094 8.664 0.430 RESID 94 (G): N 111.411 111.411 106.889 4.522 RESID 94 (G): CA 44.750 44.750 46.116 -1.366 RESID 94 (G): H 8.047 8.047 8.099 -0.052 RESID 95 (W): N 127.574 127.574 125.259 2.315 RESID 95 (W): HA 3.738 3.738 4.346 -0.608 RESID 95 (W): CA 60.852 60.852 58.971 1.881 RESID 95 (W): CB 28.613 28.613 30.060 -1.447 RESID 95 (W): H 7.918 7.918 7.883 0.035 RESID 96 (K): N 117.374 117.374 117.883 -0.509 RESID 96 (K): HA 4.079 4.079 4.165 -0.086 RESID 96 (K): CA 59.091 59.091 57.243 1.847 RESID 96 (K): H 8.625 8.625 8.592 0.033 RESID 97 (K): N 123.490 123.490 121.659 1.831 RESID 97 (K): HA 4.021 4.021 4.085 -0.064 RESID 97 (K): CB 31.542 31.542 32.434 -0.892 RESID 97 (K): H 8.233 8.233 7.842 0.391 RESID 98 (A): N 120.321 120.321 119.230 1.091 RESID 98 (A): HA 4.248 4.248 4.579 -0.331 RESID 98 (A): CA 51.305 51.305 51.255 0.050 RESID 98 (A): CB 17.744 17.744 18.705 -0.961 RESID 98 (A): H 7.480 7.480 7.211 0.269 RESID 99 (G): N 106.984 106.984 108.319 -1.335 RESID 99 (G): CA 44.246 44.246 45.707 -1.461 RESID 99 (G): H 7.867 7.867 7.931 -0.064 RESID 100 (L): N 122.993 122.993 120.508 2.485 RESID 100 (L): HA 4.277 4.277 4.334 -0.057 RESID 100 (L): CA 52.314 52.314 50.729 1.585 RESID 100 (L): CB 36.786 36.786 41.371 -4.585 RESID 100 (L): H 6.958 6.958 7.108 -0.150 RESID 101 (P): HA 4.492 4.492 4.593 -0.101 RESID 101 (P): CB 32.097 32.097 32.182 -0.085 RESID 102 (V): N 111.514 111.514 116.487 -4.973 RESID 102 (V): HA 4.367 4.367 4.305 0.062 RESID 102 (V): CA 58.869 58.869 61.056 -2.187 RESID 102 (V): CB 35.351 35.351 32.373 2.978 RESID 102 (V): H 7.988 7.988 8.593 -0.605 RESID 103 (A): N 126.676 126.676 123.278 3.398 RESID 103 (A): HA 4.524 4.524 4.333 0.191 RESID 103 (A): CA 49.793 49.793 51.844 -2.051 RESID 103 (A): CB 18.600 18.600 17.270 1.330 RESID 103 (A): H 8.919 8.919 7.750 1.169 RESID 104 (V): N 121.148 121.148 122.202 -1.054 RESID 104 (V): HA 4.475 4.475 4.360 0.115 RESID 104 (V): CA 59.374 59.374 60.525 -1.151 RESID 104 (V): CB 33.884 33.884 33.644 0.240 RESID 104 (V): H 8.241 8.241 7.612 0.629 RESID 105 (N): N 123.816 123.816 121.253 2.563 RESID 105 (N): HA 4.674 4.674 4.577 0.097 RESID 105 (N): CA 53.200 53.200 54.044 -0.844 RESID 105 (N): CB 37.959 37.959 38.185 -0.226 RESID 105 (N): H 8.150 8.150 8.542 -0.392 RESID 106 (K): N 123.804 123.804 124.296 -0.492 RESID 106 (K): H 8.340 8.340 8.857 -0.517 N HA C CA CB H RESID 3 (T): 9.424 0.111 ----- 0.398 -0.873 0.293 RESID 4 (T): 6.179 0.245 ----- 0.755 -1.859 0.196 RESID 5 (I): 1.730 0.561 ----- -2.912 0.352 0.456 RESID 6 (S): 5.634 -0.275 ----- ----- ----- 0.825 RESID 7 (P): ----- -0.579 ----- 2.149 -0.077 ----- RESID 8 (H): -5.921 -0.627 ----- 2.607 -3.348 -0.203 RESID 9 (D): 0.254 -0.486 ----- 1.561 -3.122 -0.651 RESID 10 (A): 0.966 -0.301 ----- -0.618 -0.958 1.301 RESID 11 (Q): 1.878 -0.188 ----- 1.586 -0.412 -0.280 RESID 12 (E): -0.656 -0.246 ----- 0.050 -1.724 -0.939 RESID 13 (L): 2.806 -0.309 ----- -1.026 -0.681 0.076 RESID 14 (I): 3.297 -0.036 ----- -0.599 0.322 0.760 RESID 15 (A): 3.956 -0.250 ----- 0.394 -1.384 -0.118 RESID 16 (R): -0.323 -0.007 ----- -1.422 -1.173 -0.360 RESID 17 (G): 2.363 ----- ----- -0.500 ----- 0.207 RESID 18 (A): -0.993 -0.061 ----- -0.782 -0.876 0.195 RESID 19 (K): -2.749 -0.032 ----- -2.324 -1.940 -0.676 RESID 20 (L): 3.052 0.203 ----- -1.965 -1.331 0.264 RESID 21 (I): 0.667 0.322 ----- -0.382 -2.263 1.544 RESID 22 (D): 4.950 -0.870 ----- -1.425 -0.186 0.793 RESID 23 (I): -3.281 0.896 ----- -0.410 0.601 0.521 RESID 24 (R): 5.046 -0.414 ----- 1.789 -1.916 1.012 RESID 25 (D): -7.724 0.012 ----- -0.957 -0.103 -0.814 RESID 26 (A): -1.697 -0.262 ----- 0.119 -1.481 0.351 RESID 27 (D): -2.662 -0.082 ----- -0.427 -0.912 0.073 RESID 28 (E): 2.499 -0.058 ----- -0.221 -0.871 -1.214 RESID 29 (Y): 1.591 -0.500 ----- 1.373 -0.190 -0.683 RESID 30 (L): -1.285 -0.018 ----- -0.663 -0.954 0.211 RESID 31 (R): 0.582 -0.253 ----- 1.405 -1.091 -0.800 RESID 32 (E): -1.608 0.693 ----- -2.343 1.105 -0.703 RESID 33 (H): -1.260 -0.274 ----- -1.657 0.054 -0.361 RESID 34 (I): 0.677 0.123 ----- -2.854 -0.181 1.098 RESID 35 (P): ----- 0.180 ----- ----- ----- ----- RESID 36 (E): -2.276 -0.119 ----- 1.409 -2.063 0.793 RESID 37 (A): -0.864 -0.724 ----- 0.499 -1.484 -0.031 RESID 38 (D): 5.843 0.053 ----- -1.432 0.155 0.563 RESID 39 (L): -1.143 0.533 ----- -1.900 -0.113 -0.028 RESID 40 (A): 4.069 0.002 ----- -2.122 -1.305 0.756 RESID 41 (P): ----- -0.566 ----- -0.978 -0.298 ----- RESID 42 (L): 4.170 -0.024 ----- -0.920 -0.230 -0.152 RESID 43 (S): -3.817 0.052 ----- -2.446 -1.383 0.188 RESID 44 (V): 2.512 0.136 ----- -1.608 -0.586 -0.590 RESID 45 (L): 1.649 -0.164 ----- -1.368 -0.611 -0.946 RESID 46 (E): -2.260 -0.399 ----- -0.225 -0.342 0.346 RESID 47 (Q): 0.376 0.064 ----- -1.145 0.025 -0.536 RESID 48 (S): -0.468 0.155 ----- -0.042 -0.962 0.133 RESID 49 (G): 2.334 ----- ----- -0.719 ----- 0.283 RESID 50 (L): -3.270 -0.056 ----- -2.696 0.957 0.082 RESID 51 (P): ----- -0.359 ----- ----- -1.074 ----- RESID 52 (A): 1.870 -0.356 ----- -0.058 -0.799 0.000 RESID 53 (K): -1.340 0.005 ----- -1.462 -0.310 -0.053 RESID 54 (L): 1.541 -0.224 ----- -0.529 -1.208 0.518 RESID 55 (R): -3.768 -0.683 ----- 1.504 -3.478 -1.120 RESID 56 (H): 0.543 -0.184 ----- -0.427 0.328 -1.345 RESID 57 (E): 2.235 -0.306 ----- 0.832 -1.387 -0.861 RESID 58 (Q): 3.322 0.297 ----- 0.324 3.276 0.501 RESID 59 (I): 4.915 -0.490 ----- -1.223 2.210 0.338 RESID 60 (I): 7.052 -0.159 ----- -1.859 -3.186 0.194 RESID 61 (F): 3.163 0.746 ----- -0.491 -0.995 0.543 RESID 62 (H): 2.425 0.905 ----- -2.260 3.854 1.240 RESID 63 (C): -1.404 0.339 ----- 0.275 -3.337 -0.677 RESID 65 (A): -0.908 0.473 ----- -1.921 0.409 1.599 RESID 66 (G): 4.449 ----- ----- -1.285 ----- 0.542 RESID 67 (K): -4.769 -0.193 ----- ----- ----- 0.192 RESID 68 (R): 3.809 ----- ----- ----- ----- 0.462 RESID 69 (T): 4.180 -0.789 ----- 3.361 -2.551 2.045 RESID 70 (S): -3.282 -0.171 ----- 1.252 2.712 -1.075 RESID 71 (N): -0.895 -0.348 ----- -0.535 -0.160 -0.780 RESID 72 (N): 0.261 0.227 ----- -0.723 0.360 -0.789 RESID 73 (A): 3.305 -0.599 ----- 2.025 -0.978 -0.448 RESID 74 (D): -3.975 -0.072 ----- -1.962 -1.679 -0.336 RESID 75 (K): 4.153 -0.055 ----- -1.296 -0.580 -0.697 RESID 76 (L): -1.078 -0.210 ----- -0.515 -1.866 0.244 RESID 77 (A): -1.568 0.097 ----- -0.973 -0.826 0.181 RESID 78 (A): -0.443 0.015 ----- -0.112 -1.234 -0.332 RESID 79 (I): 0.040 0.013 ----- -0.344 -0.286 0.384 RESID 80 (A): 0.995 -0.165 ----- 0.513 0.840 0.115 RESID 81 (A): 1.412 -0.768 ----- 2.027 -2.442 -0.069 RESID 82 (P): ----- ----- ----- 0.019 ----- ----- RESID 83 (A): 6.153 -0.036 ----- -0.576 -0.373 0.790 RESID 84 (E): -0.704 -0.306 ----- -1.015 -0.985 0.076 RESID 85 (I): 1.342 0.430 ----- -0.360 -0.658 -0.569 RESID 86 (F): 2.077 0.615 ----- -2.292 -0.396 0.826 RESID 87 (L): 1.421 0.415 ----- -2.059 -2.262 0.500 RESID 88 (L): 2.956 -0.346 ----- 0.814 -2.039 -0.296 RESID 89 (E): -13.654 -0.073 ----- ----- ----- 1.020 RESID 90 (D): 7.937 -0.801 ----- ----- ----- 1.431 RESID 91 (G): -5.382 ----- ----- -0.113 ----- -0.787 RESID 92 (I): 0.833 0.003 ----- -1.864 0.222 0.031 RESID 93 (D): 8.382 -0.037 ----- 0.768 -1.988 0.430 RESID 94 (G): 4.522 ----- ----- -1.366 ----- -0.052 RESID 95 (W): 2.315 -0.608 ----- 1.881 -1.447 0.035 RESID 96 (K): -0.509 -0.086 ----- 1.847 ----- 0.033 RESID 97 (K): 1.831 -0.064 ----- ----- -0.892 0.391 RESID 98 (A): 1.091 -0.331 ----- 0.050 -0.961 0.269 RESID 99 (G): -1.335 ----- ----- -1.461 ----- -0.064 RESID 100 (L): 2.485 -0.057 ----- 1.585 -4.585 -0.150 RESID 101 (P): ----- -0.101 ----- ----- -0.085 ----- RESID 102 (V): -4.973 0.062 ----- -2.187 2.978 -0.605 RESID 103 (A): 3.398 0.191 ----- -2.051 1.330 1.169 RESID 104 (V): -1.054 0.115 ----- -1.151 0.240 0.629 RESID 105 (N): 2.563 0.097 ----- -0.844 -0.226 -0.392 RESID 106 (K): -0.492 ----- ----- ----- ----- -0.517 DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 98 Average Difference: -0.830 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 107 Average Difference: 0.054 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 94 Average Difference: 0.462 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 89 Average Difference: 0.700 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 98 Average Difference: -0.076 +/- 0.676 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 121.986 -1.223 RESID 2 (L): HA 4.384 4.384 4.204 0.180 RESID 2 (L): CA 53.827 53.827 55.454 -1.627 RESID 2 (L): CB 42.229 42.229 40.782 1.447 RESID 2 (L): H 7.888 7.888 8.494 -0.606 RESID 3 (T): N 118.330 118.330 120.051 -1.721 RESID 3 (T): HA 4.469 4.469 4.519 -0.050 RESID 3 (T): CA 61.391 61.391 60.564 0.827 RESID 3 (T): CB 69.496 69.496 71.086 -1.590 RESID 3 (T): H 7.905 7.905 7.532 0.373 RESID 4 (T): N 122.024 122.024 117.623 4.401 RESID 4 (T): HA 5.171 5.171 5.829 -0.658 RESID 4 (T): CA 61.595 61.595 60.890 0.705 RESID 4 (T): CB 69.027 69.027 70.562 -1.535 RESID 4 (T): H 8.504 8.504 8.411 0.093 RESID 5 (I): N 122.667 122.667 118.870 3.797 RESID 5 (I): HA 4.973 4.973 4.689 0.284 RESID 5 (I): CA 57.971 57.971 59.280 -1.309 RESID 5 (I): CB 41.458 41.458 39.772 1.686 RESID 5 (I): H 8.903 8.903 8.149 0.754 RESID 6 (S): N 123.156 123.156 115.124 8.032 RESID 6 (S): HA 4.785 4.785 5.013 -0.228 RESID 6 (S): H 9.138 9.138 8.362 0.776 RESID 7 (P): HA 4.004 4.004 4.518 -0.514 RESID 7 (P): CA 65.510 65.510 65.446 0.064 RESID 7 (P): CB 30.924 30.924 32.234 -1.310 RESID 8 (H): N 114.319 114.319 117.726 -3.407 RESID 8 (H): HA 3.989 3.989 4.372 -0.383 RESID 8 (H): CA 60.050 60.050 58.150 1.900 RESID 8 (H): CB 28.613 28.613 29.772 -1.159 RESID 8 (H): H 8.127 8.127 8.439 -0.312 RESID 9 (D): N 121.300 121.300 117.419 3.881 RESID 9 (D): HA 4.301 4.301 4.607 -0.306 RESID 9 (D): CA 56.455 56.455 55.916 0.539 RESID 9 (D): CB 38.699 38.699 40.913 -2.214 RESID 9 (D): H 7.639 7.639 8.295 -0.656 RESID 10 (A): N 123.991 123.991 123.557 0.434 RESID 10 (A): HA 3.719 3.719 4.086 -0.367 RESID 10 (A): CA 54.331 54.331 54.797 -0.466 RESID 10 (A): CB 17.549 17.549 18.316 -0.767 RESID 10 (A): H 8.820 8.820 7.726 1.094 RESID 11 (Q): N 118.128 118.128 116.814 1.314 RESID 11 (Q): HA 3.933 3.933 4.163 -0.230 RESID 11 (Q): CA 59.389 59.389 57.510 1.879 RESID 11 (Q): CB 27.948 27.948 28.690 -0.742 RESID 11 (Q): H 8.353 8.353 8.341 0.012 RESID 12 (E): N 119.307 119.307 119.010 0.297 RESID 12 (E): HA 4.023 4.023 4.273 -0.250 RESID 12 (E): CA 58.476 58.476 57.058 1.418 RESID 12 (E): CB 28.532 28.532 30.400 -1.868 RESID 12 (E): H 7.197 7.197 8.043 -0.846 RESID 13 (L): N 120.635 120.635 118.430 2.205 RESID 13 (L): HA 3.821 3.821 4.127 -0.306 RESID 13 (L): CA 57.065 57.065 57.436 -0.371 RESID 13 (L): CB 40.890 40.890 42.085 -1.195 RESID 13 (L): H 7.554 7.554 7.380 0.174 RESID 14 (I): N 123.021 123.021 119.513 3.508 RESID 14 (I): HA 3.827 3.827 3.792 0.035 RESID 14 (I): CA 64.053 64.053 64.698 -0.645 RESID 14 (I): CB 38.115 38.115 37.789 0.326 RESID 14 (I): H 8.710 8.710 7.962 0.748 RESID 15 (A): N 124.504 124.504 118.232 6.272 RESID 15 (A): HA 4.115 4.115 4.173 -0.058 RESID 15 (A): CA 54.257 54.257 53.287 0.970 RESID 15 (A): CB 17.040 17.040 18.663 -1.623 RESID 15 (A): H 7.758 7.758 8.156 -0.398 RESID 16 (R): N 115.990 115.990 117.199 -1.209 RESID 16 (R): HA 4.348 4.348 4.367 -0.019 RESID 16 (R): CA 55.416 55.416 56.676 -1.260 RESID 16 (R): CB 29.762 29.762 31.351 -1.589 RESID 16 (R): H 7.252 7.252 7.804 -0.552 RESID 17 (G): N 107.981 107.981 105.408 2.573 RESID 17 (G): CA 44.854 44.854 44.911 -0.057 RESID 17 (G): H 7.748 7.748 7.616 0.132 RESID 18 (A): N 123.914 123.914 123.865 0.049 RESID 18 (A): HA 4.221 4.221 4.101 0.120 RESID 18 (A): CA 52.270 52.270 52.336 -0.066 RESID 18 (A): CB 18.638 18.638 19.938 -1.300 RESID 18 (A): H 7.940 7.940 7.987 -0.047 RESID 19 (K): N 119.436 119.436 120.045 -0.609 RESID 19 (K): HA 4.301 4.301 4.471 -0.170 RESID 19 (K): CA 53.105 53.105 54.956 -1.851 RESID 19 (K): CB 32.856 32.856 36.004 -3.148 RESID 19 (K): H 7.565 7.565 8.300 -0.735 RESID 20 (L): N 127.401 127.401 120.660 6.741 RESID 20 (L): HA 5.042 5.042 4.847 0.195 RESID 20 (L): CA 52.314 52.314 53.394 -1.080 RESID 20 (L): CB 43.234 43.234 46.106 -2.872 RESID 20 (L): H 8.727 8.727 8.212 0.515 RESID 21 (I): N 128.186 128.186 121.742 6.444 RESID 21 (I): HA 4.547 4.547 4.343 0.204 RESID 21 (I): CA 59.589 59.589 58.775 0.814 RESID 21 (I): CB 38.545 38.545 39.475 -0.930 RESID 21 (I): H 9.366 9.366 7.825 1.541 RESID 22 (D): N 129.968 129.968 125.402 4.566 RESID 22 (D): HA 3.803 3.803 5.083 -1.280 RESID 22 (D): CA 51.435 51.435 53.484 -2.049 RESID 22 (D): CB 42.062 42.062 42.593 -0.531 RESID 22 (D): H 8.583 8.583 8.207 0.376 RESID 23 (I): N 116.266 116.266 114.647 1.619 RESID 23 (I): HA 5.229 5.229 4.551 0.678 RESID 23 (I): CA 59.374 59.374 60.319 -0.945 RESID 23 (I): CB 37.327 37.327 37.920 -0.593 RESID 23 (I): H 7.836 7.836 7.814 0.022 RESID 24 (R): N 125.001 125.001 120.507 4.494 RESID 24 (R): HA 4.116 4.116 4.504 -0.388 RESID 24 (R): CA 55.943 55.943 54.325 1.618 RESID 24 (R): CB 30.135 30.135 32.258 -2.123 RESID 24 (R): H 8.195 8.195 7.492 0.703 RESID 25 (D): N 112.839 112.839 119.692 -6.853 RESID 25 (D): HA 4.545 4.545 4.722 -0.177 RESID 25 (D): CA 53.870 53.870 53.868 0.002 RESID 25 (D): CB 41.327 41.327 41.268 0.059 RESID 25 (D): H 7.660 7.660 8.599 -0.939 RESID 26 (A): N 122.145 122.145 121.638 0.507 RESID 26 (A): HA 3.897 3.897 4.209 -0.312 RESID 26 (A): CA 54.958 54.958 55.024 -0.066 RESID 26 (A): CB 17.520 17.520 18.962 -1.442 RESID 26 (A): H 8.766 8.766 8.298 0.468 RESID 27 (D): N 115.380 115.380 118.661 -3.281 RESID 27 (D): HA 4.299 4.299 4.325 -0.026 RESID 27 (D): CA 56.451 56.451 57.357 -0.906 RESID 27 (D): CB 39.156 39.156 39.873 -0.717 RESID 27 (D): H 8.686 8.686 8.554 0.132 RESID 28 (E): N 120.081 120.081 117.845 2.236 RESID 28 (E): HA 4.086 4.086 4.066 0.020 RESID 28 (E): CA 58.389 58.389 59.227 -0.838 RESID 28 (E): CB 28.728 28.728 29.367 -0.639 RESID 28 (E): H 7.397 7.397 8.783 -1.386 RESID 29 (Y): N 121.205 121.205 120.140 1.065 RESID 29 (Y): HA 4.083 4.083 4.783 -0.700 RESID 29 (Y): CA 60.378 60.378 59.543 0.835 RESID 29 (Y): CB 38.699 38.699 38.626 0.073 RESID 29 (Y): H 7.506 7.506 8.241 -0.735 RESID 30 (L): N 118.828 118.828 118.312 0.516 RESID 30 (L): HA 3.850 3.850 3.929 -0.079 RESID 30 (L): CA 56.348 56.348 57.350 -1.002 RESID 30 (L): CB 41.220 41.220 42.051 -0.831 RESID 30 (L): H 8.211 8.211 8.211 -0.000 RESID 31 (R): N 118.220 118.220 115.939 2.281 RESID 31 (R): HA 4.101 4.101 4.323 -0.222 RESID 31 (R): CA 58.365 58.365 56.843 1.522 RESID 31 (R): CB 30.074 30.074 32.324 -2.250 RESID 31 (R): H 7.120 7.120 7.363 -0.243 RESID 32 (E): N 117.980 117.980 118.550 -0.570 RESID 32 (E): HA 4.884 4.884 5.177 -0.293 RESID 32 (E): CA 55.339 55.339 55.333 0.006 RESID 32 (E): CB 31.698 31.698 31.552 0.146 RESID 32 (E): H 7.506 7.506 8.240 -0.734 RESID 33 (H): N 118.257 118.257 116.431 1.826 RESID 33 (H): HA 4.643 4.643 4.865 -0.222 RESID 33 (H): CA 53.766 53.766 56.160 -2.394 RESID 33 (H): CB 29.940 29.940 30.856 -0.916 RESID 33 (H): H 8.269 8.269 7.947 0.322 RESID 34 (I): N 127.809 127.809 118.951 8.858 RESID 34 (I): HA 3.920 3.920 4.301 -0.381 RESID 34 (I): CA 59.648 59.648 57.452 2.196 RESID 34 (I): CB 37.959 37.959 42.435 -4.476 RESID 34 (I): H 9.989 9.989 8.093 1.896 RESID 35 (P): HA 4.198 4.198 4.246 -0.048 RESID 36 (E): N 114.414 114.414 122.008 -7.594 RESID 36 (E): HA 4.082 4.082 3.874 0.208 RESID 36 (E): CA 57.861 57.861 56.941 0.920 RESID 36 (E): CB 28.109 28.109 28.897 -0.788 RESID 36 (E): H 8.557 8.557 8.252 0.305 RESID 37 (A): N 122.882 122.882 121.920 0.962 RESID 37 (A): HA 4.439 4.439 4.694 -0.255 RESID 37 (A): CA 52.005 52.005 51.610 0.395 RESID 37 (A): CB 20.438 20.438 22.144 -1.706 RESID 37 (A): H 8.096 8.096 8.074 0.022 RESID 38 (D): N 124.471 124.471 119.356 5.115 RESID 38 (D): HA 4.844 4.844 4.946 -0.102 RESID 38 (D): CA 52.614 52.614 53.621 -1.007 RESID 38 (D): CB 44.407 44.407 44.128 0.279 RESID 38 (D): H 9.004 9.004 8.202 0.802 RESID 39 (L): N 123.936 123.936 121.910 2.026 RESID 39 (L): HA 4.328 4.328 4.401 -0.073 RESID 39 (L): CA 54.037 54.037 54.959 -0.923 RESID 39 (L): CB 41.220 41.220 40.273 0.947 RESID 39 (L): H 8.125 8.125 7.982 0.143 RESID 40 (A): N 131.297 131.297 126.524 4.773 RESID 40 (A): HA 4.408 4.408 4.660 -0.252 RESID 40 (A): CA 48.784 48.784 50.472 -1.688 RESID 40 (A): CB 17.979 17.979 20.096 -2.117 RESID 40 (A): H 8.654 8.654 8.834 -0.180 RESID 41 (P): HA 4.101 4.101 4.680 -0.579 RESID 41 (P): CA 61.391 61.391 62.229 -0.838 RESID 41 (P): CB 32.097 32.097 32.637 -0.540 RESID 42 (L): N 125.312 125.312 119.697 5.615 RESID 42 (L): HA 3.871 3.871 3.836 0.035 RESID 42 (L): CA 57.861 57.861 58.396 -0.535 RESID 42 (L): CB 40.941 40.941 41.086 -0.145 RESID 42 (L): H 8.285 8.285 8.513 -0.228 RESID 43 (S): N 110.669 110.669 114.325 -3.656 RESID 43 (S): HA 4.106 4.106 4.104 0.002 RESID 43 (S): CA 60.497 60.497 62.146 -1.649 RESID 43 (S): CB 61.391 61.391 62.499 -1.108 RESID 43 (S): H 8.453 8.453 8.111 0.342 RESID 44 (V): N 123.933 123.933 122.945 0.988 RESID 44 (V): HA 3.821 3.821 3.794 0.027 RESID 44 (V): CA 64.752 64.752 66.265 -1.513 RESID 44 (V): CB 31.135 31.135 32.031 -0.896 RESID 44 (V): H 7.156 7.156 8.060 -0.904 RESID 45 (L): N 121.150 121.150 119.038 2.112 RESID 45 (L): HA 3.767 3.767 4.022 -0.255 RESID 45 (L): CA 56.599 56.599 57.786 -1.187 RESID 45 (L): CB 40.890 40.890 41.251 -0.361 RESID 45 (L): H 7.997 7.997 8.757 -0.760 RESID 46 (E): N 116.256 116.256 119.362 -3.106 RESID 46 (E): HA 3.678 3.678 4.262 -0.584 RESID 46 (E): CA 58.365 58.365 58.397 -0.032 RESID 46 (E): CB 29.622 29.622 29.792 -0.170 RESID 46 (E): H 8.501 8.501 8.207 0.294 RESID 47 (Q): N 117.261 117.261 118.322 -1.061 RESID 47 (Q): HA 4.216 4.216 4.146 0.070 RESID 47 (Q): CA 56.852 56.852 58.162 -1.310 RESID 47 (Q): CB 29.119 29.119 29.322 -0.203 RESID 47 (Q): H 7.407 7.407 8.371 -0.964 RESID 48 (S): N 111.890 111.890 112.623 -0.733 RESID 48 (S): HA 4.641 4.641 4.420 0.221 RESID 48 (S): CA 57.956 57.956 59.305 -1.349 RESID 48 (S): CB 63.912 63.912 64.610 -0.698 RESID 48 (S): H 8.566 8.566 8.253 0.313 RESID 49 (G): N 111.545 111.545 110.135 1.410 RESID 49 (G): CA 43.894 43.894 44.468 -0.574 RESID 49 (G): H 7.836 7.836 7.871 -0.035 RESID 50 (L): N 121.541 121.541 123.138 -1.597 RESID 50 (L): HA 4.239 4.239 4.321 -0.082 RESID 50 (L): CA 51.985 51.985 54.419 -2.434 RESID 50 (L): CB 42.648 42.648 42.200 0.448 RESID 50 (L): H 8.564 8.564 8.504 0.060 RESID 51 (P): HA 4.243 4.243 4.551 -0.308 RESID 51 (P): CB 31.639 31.639 32.616 -0.977 RESID 52 (A): N 127.008 127.008 128.212 -1.204 RESID 52 (A): HA 3.790 3.790 4.069 -0.279 RESID 52 (A): CA 54.835 54.835 55.171 -0.336 RESID 52 (A): CB 17.715 17.715 18.586 -0.871 RESID 52 (A): H 8.564 8.564 8.646 -0.082 RESID 53 (K): N 114.535 114.535 116.552 -2.017 RESID 53 (K): HA 4.106 4.106 4.130 -0.024 RESID 53 (K): CA 56.852 56.852 58.219 -1.367 RESID 53 (K): CB 31.386 31.386 31.776 -0.390 RESID 53 (K): H 8.364 8.364 8.693 -0.329 RESID 54 (L): N 118.515 118.515 117.927 0.588 RESID 54 (L): HA 4.247 4.247 4.477 -0.230 RESID 54 (L): CA 53.338 53.338 53.645 -0.307 RESID 54 (L): CB 40.890 40.890 42.599 -1.709 RESID 54 (L): H 7.745 7.745 7.370 0.375 RESID 55 (R): N 117.612 117.612 121.052 -3.440 RESID 55 (R): HA 3.927 3.927 4.622 -0.695 RESID 55 (R): CA 56.832 56.832 55.425 1.407 RESID 55 (R): CB 28.610 28.610 32.435 -3.825 RESID 55 (R): H 6.938 6.938 8.179 -1.241 RESID 56 (H): N 123.269 123.269 123.107 0.162 RESID 56 (H): HA 4.614 4.614 4.766 -0.152 RESID 56 (H): CA 54.835 54.835 55.336 -0.501 RESID 56 (H): CB 32.648 32.648 32.371 0.277 RESID 56 (H): H 7.237 7.237 8.589 -1.352 RESID 57 (E): N 120.895 120.895 119.020 1.875 RESID 57 (E): HA 3.976 3.976 4.296 -0.320 RESID 57 (E): CA 58.871 58.871 58.269 0.602 RESID 57 (E): CB 29.158 29.158 30.826 -1.668 RESID 57 (E): H 7.625 7.625 8.500 -0.875 RESID 58 (Q): N 118.485 118.485 117.574 0.911 RESID 58 (Q): HA 5.425 5.425 5.136 0.289 RESID 58 (Q): CA 54.910 54.910 54.591 0.319 RESID 58 (Q): CB 32.285 32.285 30.245 2.040 RESID 58 (Q): H 8.335 8.335 8.211 0.124 RESID 59 (I): N 123.505 123.505 121.785 1.720 RESID 59 (I): HA 4.492 4.492 4.897 -0.405 RESID 59 (I): CA 58.869 58.869 59.217 -0.348 RESID 59 (I): CB 42.332 42.332 40.609 1.722 RESID 59 (I): H 8.704 8.704 8.402 0.302 RESID 60 (I): N 126.464 126.464 116.930 9.534 RESID 60 (I): HA 4.954 4.954 4.734 0.220 RESID 60 (I): CA 57.357 57.357 60.057 -2.700 RESID 60 (I): CB 39.131 39.131 42.471 -3.340 RESID 60 (I): H 9.006 9.006 7.614 1.392 RESID 61 (F): N 124.441 124.441 121.206 3.235 RESID 61 (F): HA 5.795 5.795 5.366 0.429 RESID 61 (F): CA 56.131 56.131 56.739 -0.608 RESID 61 (F): CB 42.879 42.879 43.542 -0.663 RESID 61 (F): H 8.938 8.938 8.476 0.462 RESID 62 (H): N 117.494 117.494 119.574 -2.080 RESID 62 (H): HA 5.928 5.928 5.193 0.735 RESID 62 (H): CA 53.322 53.322 55.259 -1.937 RESID 62 (H): CB 35.673 35.673 32.524 3.149 RESID 62 (H): H 9.230 9.230 8.668 0.562 RESID 63 (C): N 120.220 120.220 122.967 -2.747 RESID 63 (C): HA 5.033 5.033 4.184 0.849 RESID 63 (C): CA 56.131 56.131 61.170 -5.039 RESID 63 (C): CB 28.109 28.109 29.181 -1.072 RESID 63 (C): H 8.131 8.131 9.011 -0.880 RESID 65 (A): N 119.272 119.272 122.178 -2.906 RESID 65 (A): HA 5.063 5.063 4.669 0.394 RESID 65 (A): CA 49.793 49.793 51.913 -2.120 RESID 65 (A): CB 19.775 19.775 18.909 0.866 RESID 65 (A): H 8.967 8.967 8.093 0.874 RESID 66 (G): N 113.296 113.296 109.319 3.977 RESID 66 (G): CA 44.934 44.934 46.039 -1.105 RESID 66 (G): H 8.778 8.778 8.387 0.391 RESID 67 (K): N 121.300 121.300 120.178 1.122 RESID 67 (K): HA 4.211 4.211 3.870 0.341 RESID 67 (K): H 8.111 8.111 8.250 -0.139 RESID 68 (R): N 126.092 126.092 121.224 4.868 RESID 68 (R): H 9.067 9.067 8.347 0.720 RESID 69 (T): N 117.153 117.153 115.133 2.020 RESID 69 (T): HA 3.576 3.576 4.279 -0.703 RESID 69 (T): CA 65.397 65.397 62.501 2.896 RESID 69 (T): CB 66.938 66.938 68.917 -1.979 RESID 69 (T): H 10.233 10.233 8.226 2.007 RESID 70 (S): N 113.686 113.686 118.906 -5.220 RESID 70 (S): HA 4.091 4.091 4.175 -0.084 RESID 70 (S): CA 61.391 61.391 60.416 0.975 RESID 70 (S): CB 65.425 65.425 62.203 3.222 RESID 70 (S): H 7.322 7.322 8.416 -1.094 RESID 71 (N): N 118.257 118.257 118.956 -0.699 RESID 71 (N): HA 4.177 4.177 4.518 -0.341 RESID 71 (N): CA 54.736 54.736 55.282 -0.546 RESID 71 (N): CB 38.391 38.391 38.742 -0.351 RESID 71 (N): H 7.863 7.863 8.443 -0.580 RESID 72 (N): N 115.529 115.529 115.961 -0.432 RESID 72 (N): HA 5.127 5.127 4.888 0.239 RESID 72 (N): CA 52.173 52.173 53.190 -1.016 RESID 72 (N): CB 39.165 39.165 38.831 0.334 RESID 72 (N): H 7.238 7.238 7.781 -0.543 RESID 73 (A): N 125.388 125.388 123.161 2.227 RESID 73 (A): HA 3.639 3.639 4.064 -0.425 RESID 73 (A): CA 56.133 56.133 54.091 2.042 RESID 73 (A): CB 18.528 18.528 19.482 -0.954 RESID 73 (A): H 7.081 7.081 7.467 -0.386 RESID 74 (D): N 115.501 115.501 118.927 -3.426 RESID 74 (D): HA 4.135 4.135 4.405 -0.270 RESID 74 (D): CA 55.891 55.891 56.584 -0.694 RESID 74 (D): CB 38.699 38.699 40.400 -1.701 RESID 74 (D): H 8.346 8.346 8.501 -0.155 RESID 75 (K): N 122.469 122.469 120.355 2.114 RESID 75 (K): HA 4.024 4.024 4.079 -0.055 RESID 75 (K): CA 57.861 57.861 58.992 -1.131 RESID 75 (K): CB 31.660 31.660 32.223 -0.563 RESID 75 (K): H 7.583 7.583 7.960 -0.377 RESID 76 (L): N 119.196 119.196 119.085 0.111 RESID 76 (L): HA 3.570 3.570 3.853 -0.283 RESID 76 (L): CA 56.852 56.852 57.779 -0.927 RESID 76 (L): CB 39.245 39.245 41.446 -2.200 RESID 76 (L): H 8.069 8.069 7.435 0.634 RESID 77 (A): N 120.302 120.302 120.318 -0.016 RESID 77 (A): HA 3.985 3.985 4.046 -0.061 RESID 77 (A): CA 53.794 53.794 54.434 -0.639 RESID 77 (A): CB 17.353 17.353 18.465 -1.112 RESID 77 (A): H 8.063 8.063 7.662 0.401 RESID 78 (A): N 119.602 119.602 118.901 0.701 RESID 78 (A): HA 4.138 4.138 4.246 -0.108 RESID 78 (A): CA 54.049 54.049 53.503 0.546 RESID 78 (A): CB 17.520 17.520 19.170 -1.650 RESID 78 (A): H 7.274 7.274 7.482 -0.208 RESID 79 (I): N 118.809 118.809 120.554 -1.745 RESID 79 (I): HA 3.798 3.798 3.772 0.026 RESID 79 (I): CA 63.354 63.354 63.896 -0.542 RESID 79 (I): CB 38.422 38.422 38.723 -0.301 RESID 79 (I): H 8.170 8.170 8.018 0.152 RESID 80 (A): N 118.736 118.736 119.423 -0.687 RESID 80 (A): HA 4.412 4.412 4.646 -0.234 RESID 80 (A): CA 50.801 50.801 50.350 0.451 RESID 80 (A): CB 19.537 19.537 18.245 1.292 RESID 80 (A): H 7.857 7.857 7.792 0.065 RESID 81 (A): N 124.485 124.485 122.551 1.934 RESID 81 (A): HA 4.353 4.353 5.064 -0.711 RESID 81 (A): CA 51.305 51.305 49.284 2.021 RESID 81 (A): CB 16.511 16.511 18.556 -2.045 RESID 81 (A): H 7.191 7.191 7.291 -0.100 RESID 82 (P): CA 62.903 62.903 63.017 -0.114 RESID 83 (A): N 128.367 128.367 122.410 5.957 RESID 83 (A): HA 4.058 4.058 4.092 -0.034 RESID 83 (A): CA 52.314 52.314 53.036 -0.722 RESID 83 (A): CB 19.001 19.001 19.418 -0.417 RESID 83 (A): H 8.472 8.472 7.654 0.818 RESID 84 (E): N 122.108 122.108 123.213 -1.105 RESID 84 (E): HA 4.164 4.164 4.528 -0.364 RESID 84 (E): CA 55.937 55.937 56.634 -0.697 RESID 84 (E): CB 30.213 30.213 30.256 -0.043 RESID 84 (E): H 8.106 8.106 8.315 -0.209 RESID 85 (I): N 122.808 122.808 123.609 -0.801 RESID 85 (I): HA 5.211 5.211 4.772 0.439 RESID 85 (I): CA 58.365 58.365 58.750 -0.385 RESID 85 (I): CB 39.707 39.707 39.545 0.162 RESID 85 (I): H 7.850 7.850 8.337 -0.487 RESID 86 (F): N 122.937 122.937 120.379 2.558 RESID 86 (F): HA 5.388 5.388 4.892 0.496 RESID 86 (F): CA 54.509 54.509 57.092 -2.583 RESID 86 (F): CB 42.878 42.878 43.786 -0.908 RESID 86 (F): H 9.004 9.004 8.068 0.936 RESID 87 (L): N 120.712 120.712 118.677 2.035 RESID 87 (L): HA 5.295 5.295 5.052 0.243 RESID 87 (L): CA 51.810 51.810 53.500 -1.690 RESID 87 (L): CB 42.059 42.059 44.963 -2.904 RESID 87 (L): H 8.785 8.785 9.196 -0.411 RESID 88 (L): N 124.779 124.779 121.622 3.157 RESID 88 (L): HA 4.434 4.434 4.405 0.029 RESID 88 (L): CA 54.331 54.331 55.552 -1.221 RESID 88 (L): CB 42.648 42.648 43.568 -0.920 RESID 88 (L): H 8.243 8.243 8.859 -0.616 RESID 89 (E): N 112.478 112.478 123.913 -11.435 RESID 89 (E): HA 3.881 3.881 4.217 -0.336 RESID 89 (E): H 9.343 9.343 8.730 0.613 RESID 90 (D): N 120.709 120.709 119.864 0.845 RESID 90 (D): HA 4.168 4.168 4.325 -0.157 RESID 90 (D): H 9.062 9.062 8.527 0.535 RESID 91 (G): N 105.049 105.049 108.539 -3.490 RESID 91 (G): CA 46.263 46.263 45.172 1.091 RESID 91 (G): H 7.848 7.848 8.552 -0.704 RESID 92 (I): N 122.127 122.127 119.733 2.394 RESID 92 (I): HA 3.811 3.811 4.028 -0.217 RESID 92 (I): CA 62.656 62.656 61.544 1.112 RESID 92 (I): CB 37.243 37.243 38.216 -0.973 RESID 92 (I): H 8.077 8.077 8.393 -0.316 RESID 93 (D): N 127.038 127.038 120.835 6.203 RESID 93 (D): HA 4.452 4.452 4.316 0.136 RESID 93 (D): CA 57.357 57.357 57.367 -0.010 RESID 93 (D): CB 38.194 38.194 40.275 -2.081 RESID 93 (D): H 9.094 9.094 8.364 0.730 RESID 94 (G): N 111.411 111.411 108.512 2.899 RESID 94 (G): CA 44.750 44.750 46.641 -1.891 RESID 94 (G): H 8.047 8.047 8.321 -0.274 RESID 95 (W): N 127.574 127.574 125.552 2.022 RESID 95 (W): HA 3.738 3.738 4.153 -0.415 RESID 95 (W): CA 60.852 60.852 59.556 1.296 RESID 95 (W): CB 28.613 28.613 29.083 -0.470 RESID 95 (W): H 7.918 7.918 8.414 -0.496 RESID 96 (K): N 117.374 117.374 118.228 -0.854 RESID 96 (K): HA 4.079 4.079 3.755 0.324 RESID 96 (K): CA 59.091 59.091 58.537 0.554 RESID 96 (K): H 8.625 8.625 8.156 0.469 RESID 97 (K): N 123.490 123.490 120.132 3.358 RESID 97 (K): HA 4.021 4.021 4.007 0.014 RESID 97 (K): CB 31.542 31.542 32.131 -0.589 RESID 97 (K): H 8.233 8.233 7.271 0.962 RESID 98 (A): N 120.321 120.321 119.188 1.133 RESID 98 (A): HA 4.248 4.248 4.363 -0.115 RESID 98 (A): CA 51.305 51.305 51.584 -0.279 RESID 98 (A): CB 17.744 17.744 19.058 -1.315 RESID 98 (A): H 7.480 7.480 7.913 -0.433 RESID 99 (G): N 106.984 106.984 107.346 -0.362 RESID 99 (G): CA 44.246 44.246 45.498 -1.252 RESID 99 (G): H 7.867 7.867 8.284 -0.417 RESID 100 (L): N 122.993 122.993 119.641 3.352 RESID 100 (L): HA 4.277 4.277 4.416 -0.139 RESID 100 (L): CA 52.314 52.314 50.660 1.654 RESID 100 (L): CB 36.786 36.786 43.488 -6.702 RESID 100 (L): H 6.958 6.958 6.928 0.030 RESID 101 (P): HA 4.492 4.492 4.492 0.000 RESID 101 (P): CB 32.097 32.097 31.866 0.231 RESID 102 (V): N 111.514 111.514 114.160 -2.646 RESID 102 (V): HA 4.367 4.367 4.320 0.047 RESID 102 (V): CA 58.869 58.869 60.338 -1.469 RESID 102 (V): CB 35.351 35.351 32.797 2.554 RESID 102 (V): H 7.988 7.988 8.086 -0.098 RESID 103 (A): N 126.676 126.676 122.435 4.241 RESID 103 (A): HA 4.524 4.524 4.260 0.264 RESID 103 (A): CA 49.793 49.793 51.594 -1.801 RESID 103 (A): CB 18.600 18.600 17.981 0.619 RESID 103 (A): H 8.919 8.919 7.938 0.981 RESID 104 (V): N 121.148 121.148 122.371 -1.223 RESID 104 (V): HA 4.475 4.475 4.467 0.008 RESID 104 (V): CA 59.374 59.374 59.959 -0.585 RESID 104 (V): CB 33.884 33.884 34.029 -0.145 RESID 104 (V): H 8.241 8.241 7.924 0.317 RESID 105 (N): N 123.816 123.816 118.429 5.387 RESID 105 (N): HA 4.674 4.674 4.428 0.246 RESID 105 (N): CA 53.200 53.200 54.499 -1.299 RESID 105 (N): CB 37.959 37.959 37.895 0.064 RESID 105 (N): H 8.150 8.150 8.534 -0.384 RESID 106 (K): N 123.804 123.804 124.159 -0.355 RESID 106 (K): H 8.340 8.340 8.413 -0.073 N HA C CA CB H RESID 3 (T): -1.721 -0.050 ----- 0.827 -1.590 0.373 RESID 4 (T): 4.401 -0.658 ----- 0.705 -1.535 0.093 RESID 5 (I): 3.797 0.284 ----- -1.309 1.686 0.754 RESID 6 (S): 8.032 -0.228 ----- ----- ----- 0.776 RESID 7 (P): ----- -0.514 ----- 0.064 -1.310 ----- RESID 8 (H): -3.407 -0.383 ----- 1.900 -1.159 -0.312 RESID 9 (D): 3.881 -0.306 ----- 0.539 -2.214 -0.656 RESID 10 (A): 0.434 -0.367 ----- -0.466 -0.767 1.094 RESID 11 (Q): 1.314 -0.230 ----- 1.879 -0.742 0.012 RESID 12 (E): 0.297 -0.250 ----- 1.418 -1.868 -0.846 RESID 13 (L): 2.205 -0.306 ----- -0.371 -1.195 0.174 RESID 14 (I): 3.508 0.035 ----- -0.645 0.326 0.748 RESID 15 (A): 6.272 -0.058 ----- 0.970 -1.623 -0.398 RESID 16 (R): -1.209 -0.019 ----- -1.260 -1.589 -0.552 RESID 17 (G): 2.573 ----- ----- -0.057 ----- 0.132 RESID 18 (A): 0.049 0.120 ----- -0.066 -1.300 -0.047 RESID 19 (K): -0.609 -0.170 ----- -1.851 -3.148 -0.735 RESID 20 (L): 6.741 0.195 ----- -1.080 -2.872 0.515 RESID 21 (I): 6.444 0.204 ----- 0.814 -0.930 1.541 RESID 22 (D): 4.566 -1.280 ----- -2.049 -0.531 0.376 RESID 23 (I): 1.619 0.678 ----- -0.945 -0.593 0.022 RESID 24 (R): 4.494 -0.388 ----- 1.618 -2.123 0.703 RESID 25 (D): -6.853 -0.177 ----- 0.002 0.059 -0.939 RESID 26 (A): 0.507 -0.312 ----- -0.066 -1.442 0.468 RESID 27 (D): -3.281 -0.026 ----- -0.906 -0.717 0.132 RESID 28 (E): 2.236 0.020 ----- -0.838 -0.639 -1.386 RESID 29 (Y): 1.065 -0.700 ----- 0.835 0.073 -0.735 RESID 30 (L): 0.516 -0.079 ----- -1.002 -0.831 -0.000 RESID 31 (R): 2.281 -0.222 ----- 1.522 -2.250 -0.243 RESID 32 (E): -0.570 -0.293 ----- 0.006 0.146 -0.734 RESID 33 (H): 1.826 -0.222 ----- -2.394 -0.916 0.322 RESID 34 (I): 8.858 -0.381 ----- 2.196 -4.476 1.896 RESID 35 (P): ----- -0.048 ----- ----- ----- ----- RESID 36 (E): -7.594 0.208 ----- 0.920 -0.788 0.305 RESID 37 (A): 0.962 -0.255 ----- 0.395 -1.706 0.022 RESID 38 (D): 5.115 -0.102 ----- -1.007 0.279 0.802 RESID 39 (L): 2.026 -0.073 ----- -0.923 0.947 0.143 RESID 40 (A): 4.773 -0.252 ----- -1.688 -2.117 -0.180 RESID 41 (P): ----- -0.579 ----- -0.838 -0.540 ----- RESID 42 (L): 5.615 0.035 ----- -0.535 -0.145 -0.228 RESID 43 (S): -3.656 0.002 ----- -1.649 -1.108 0.342 RESID 44 (V): 0.988 0.027 ----- -1.513 -0.896 -0.904 RESID 45 (L): 2.112 -0.255 ----- -1.187 -0.361 -0.760 RESID 46 (E): -3.106 -0.584 ----- -0.032 -0.170 0.294 RESID 47 (Q): -1.061 0.070 ----- -1.310 -0.203 -0.964 RESID 48 (S): -0.733 0.221 ----- -1.349 -0.698 0.313 RESID 49 (G): 1.410 ----- ----- -0.574 ----- -0.035 RESID 50 (L): -1.597 -0.082 ----- -2.434 0.448 0.060 RESID 51 (P): ----- -0.308 ----- ----- -0.977 ----- RESID 52 (A): -1.204 -0.279 ----- -0.336 -0.871 -0.082 RESID 53 (K): -2.017 -0.024 ----- -1.367 -0.390 -0.329 RESID 54 (L): 0.588 -0.230 ----- -0.307 -1.709 0.375 RESID 55 (R): -3.440 -0.695 ----- 1.407 -3.825 -1.241 RESID 56 (H): 0.162 -0.152 ----- -0.501 0.277 -1.352 RESID 57 (E): 1.875 -0.320 ----- 0.602 -1.668 -0.875 RESID 58 (Q): 0.911 0.289 ----- 0.319 2.040 0.124 RESID 59 (I): 1.720 -0.405 ----- -0.348 1.722 0.302 RESID 60 (I): 9.534 0.220 ----- -2.700 -3.340 1.392 RESID 61 (F): 3.235 0.429 ----- -0.608 -0.663 0.462 RESID 62 (H): -2.080 0.735 ----- -1.937 3.149 0.562 RESID 63 (C): -2.747 0.849 ----- -5.039 -1.072 -0.880 RESID 65 (A): -2.906 0.394 ----- -2.120 0.866 0.874 RESID 66 (G): 3.977 ----- ----- -1.105 ----- 0.391 RESID 67 (K): 1.122 0.341 ----- ----- ----- -0.139 RESID 68 (R): 4.868 ----- ----- ----- ----- 0.720 RESID 69 (T): 2.020 -0.703 ----- 2.896 -1.979 2.007 RESID 70 (S): -5.220 -0.084 ----- 0.975 3.222 -1.094 RESID 71 (N): -0.699 -0.341 ----- -0.546 -0.351 -0.580 RESID 72 (N): -0.432 0.239 ----- -1.016 0.334 -0.543 RESID 73 (A): 2.227 -0.425 ----- 2.042 -0.954 -0.386 RESID 74 (D): -3.426 -0.270 ----- -0.694 -1.701 -0.155 RESID 75 (K): 2.114 -0.055 ----- -1.131 -0.563 -0.377 RESID 76 (L): 0.111 -0.283 ----- -0.927 -2.200 0.634 RESID 77 (A): -0.016 -0.061 ----- -0.639 -1.112 0.401 RESID 78 (A): 0.701 -0.108 ----- 0.546 -1.650 -0.208 RESID 79 (I): -1.745 0.026 ----- -0.542 -0.301 0.152 RESID 80 (A): -0.687 -0.234 ----- 0.451 1.292 0.065 RESID 81 (A): 1.934 -0.711 ----- 2.021 -2.045 -0.100 RESID 82 (P): ----- ----- ----- -0.114 ----- ----- RESID 83 (A): 5.957 -0.034 ----- -0.722 -0.417 0.818 RESID 84 (E): -1.105 -0.364 ----- -0.697 -0.043 -0.209 RESID 85 (I): -0.801 0.439 ----- -0.385 0.162 -0.487 RESID 86 (F): 2.558 0.496 ----- -2.583 -0.908 0.936 RESID 87 (L): 2.035 0.243 ----- -1.690 -2.904 -0.411 RESID 88 (L): 3.157 0.029 ----- -1.221 -0.920 -0.616 RESID 89 (E): -11.435 -0.336 ----- ----- ----- 0.613 RESID 90 (D): 0.845 -0.157 ----- ----- ----- 0.535 RESID 91 (G): -3.490 ----- ----- 1.091 ----- -0.704 RESID 92 (I): 2.394 -0.217 ----- 1.112 -0.973 -0.316 RESID 93 (D): 6.203 0.136 ----- -0.010 -2.081 0.730 RESID 94 (G): 2.899 ----- ----- -1.891 ----- -0.274 RESID 95 (W): 2.022 -0.415 ----- 1.296 -0.470 -0.496 RESID 96 (K): -0.854 0.324 ----- 0.554 ----- 0.469 RESID 97 (K): 3.358 0.014 ----- ----- -0.589 0.962 RESID 98 (A): 1.133 -0.115 ----- -0.279 -1.315 -0.433 RESID 99 (G): -0.362 ----- ----- -1.252 ----- -0.417 RESID 100 (L): 3.352 -0.139 ----- 1.654 -6.702 0.030 RESID 101 (P): ----- 0.000 ----- ----- 0.231 ----- RESID 102 (V): -2.646 0.047 ----- -1.469 2.554 -0.098 RESID 103 (A): 4.241 0.264 ----- -1.801 0.619 0.981 RESID 104 (V): -1.223 0.008 ----- -0.585 -0.145 0.317 RESID 105 (N): 5.387 0.246 ----- -1.299 0.064 -0.384 RESID 106 (K): -0.355 ----- ----- ----- ----- -0.073 DATA CS_STAT_INFO N RMS: 3.562 ppm Count: 98 Average Difference: -1.000 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 107 Average Difference: 0.052 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 94 Average Difference: 0.386 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 89 Average Difference: 0.786 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 98 Average Difference: -0.028 +/- 0.670 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 123.200 -2.437 RESID 2 (L): HA 4.384 4.384 4.056 0.328 RESID 2 (L): CA 53.827 53.827 55.928 -2.101 RESID 2 (L): CB 42.229 42.229 41.987 0.242 RESID 2 (L): H 7.888 7.888 8.457 -0.569 RESID 3 (T): N 118.330 118.330 120.621 -2.291 RESID 3 (T): HA 4.469 4.469 4.683 -0.214 RESID 3 (T): CA 61.391 61.391 60.695 0.696 RESID 3 (T): CB 69.496 69.496 71.482 -1.986 RESID 3 (T): H 7.905 7.905 7.880 0.025 RESID 4 (T): N 122.024 122.024 116.403 5.621 RESID 4 (T): HA 5.171 5.171 5.583 -0.412 RESID 4 (T): CA 61.595 61.595 60.780 0.815 RESID 4 (T): CB 69.027 69.027 70.090 -1.063 RESID 4 (T): H 8.504 8.504 8.366 0.138 RESID 5 (I): N 122.667 122.667 121.351 1.316 RESID 5 (I): HA 4.973 4.973 4.762 0.211 RESID 5 (I): CA 57.971 57.971 59.072 -1.101 RESID 5 (I): CB 41.458 41.458 41.388 0.070 RESID 5 (I): H 8.903 8.903 8.232 0.671 RESID 6 (S): N 123.156 123.156 114.110 9.046 RESID 6 (S): HA 4.785 4.785 4.901 -0.116 RESID 6 (S): H 9.138 9.138 8.232 0.906 RESID 7 (P): HA 4.004 4.004 4.597 -0.593 RESID 7 (P): CA 65.510 65.510 63.434 2.076 RESID 7 (P): CB 30.924 30.924 30.064 0.860 RESID 8 (H): N 114.319 114.319 117.836 -3.517 RESID 8 (H): HA 3.989 3.989 4.720 -0.731 RESID 8 (H): CA 60.050 60.050 56.891 3.159 RESID 8 (H): CB 28.613 28.613 32.454 -3.841 RESID 8 (H): H 8.127 8.127 8.503 -0.376 RESID 9 (D): N 121.300 121.300 120.870 0.430 RESID 9 (D): HA 4.301 4.301 4.658 -0.357 RESID 9 (D): CA 56.455 56.455 56.232 0.223 RESID 9 (D): CB 38.699 38.699 41.345 -2.646 RESID 9 (D): H 7.639 7.639 8.207 -0.568 RESID 10 (A): N 123.991 123.991 123.346 0.645 RESID 10 (A): HA 3.719 3.719 3.998 -0.279 RESID 10 (A): CA 54.331 54.331 54.952 -0.621 RESID 10 (A): CB 17.549 17.549 18.243 -0.694 RESID 10 (A): H 8.820 8.820 7.527 1.293 RESID 11 (Q): N 118.128 118.128 116.828 1.300 RESID 11 (Q): HA 3.933 3.933 4.156 -0.223 RESID 11 (Q): CA 59.389 59.389 57.959 1.430 RESID 11 (Q): CB 27.948 27.948 28.514 -0.566 RESID 11 (Q): H 8.353 8.353 8.423 -0.070 RESID 12 (E): N 119.307 119.307 119.654 -0.347 RESID 12 (E): HA 4.023 4.023 4.276 -0.253 RESID 12 (E): CA 58.476 58.476 58.082 0.394 RESID 12 (E): CB 28.532 28.532 29.851 -1.319 RESID 12 (E): H 7.197 7.197 8.227 -1.030 RESID 13 (L): N 120.635 120.635 118.329 2.306 RESID 13 (L): HA 3.821 3.821 4.169 -0.348 RESID 13 (L): CA 57.065 57.065 57.269 -0.204 RESID 13 (L): CB 40.890 40.890 42.059 -1.169 RESID 13 (L): H 7.554 7.554 7.161 0.393 RESID 14 (I): N 123.021 123.021 118.709 4.312 RESID 14 (I): HA 3.827 3.827 3.946 -0.119 RESID 14 (I): CA 64.053 64.053 63.059 0.994 RESID 14 (I): CB 38.115 38.115 36.693 1.422 RESID 14 (I): H 8.710 8.710 7.977 0.733 RESID 15 (A): N 124.504 124.504 120.282 4.222 RESID 15 (A): HA 4.115 4.115 4.204 -0.089 RESID 15 (A): CA 54.257 54.257 53.461 0.796 RESID 15 (A): CB 17.040 17.040 18.404 -1.364 RESID 15 (A): H 7.758 7.758 7.723 0.035 RESID 16 (R): N 115.990 115.990 117.339 -1.349 RESID 16 (R): HA 4.348 4.348 4.340 0.008 RESID 16 (R): CA 55.416 55.416 56.669 -1.253 RESID 16 (R): CB 29.762 29.762 31.123 -1.361 RESID 16 (R): H 7.252 7.252 7.856 -0.604 RESID 17 (G): N 107.981 107.981 105.346 2.635 RESID 17 (G): CA 44.854 44.854 44.457 0.397 RESID 17 (G): H 7.748 7.748 7.309 0.439 RESID 18 (A): N 123.914 123.914 124.828 -0.914 RESID 18 (A): HA 4.221 4.221 4.433 -0.212 RESID 18 (A): CA 52.270 52.270 52.064 0.206 RESID 18 (A): CB 18.638 18.638 20.122 -1.484 RESID 18 (A): H 7.940 7.940 8.062 -0.122 RESID 19 (K): N 119.436 119.436 121.353 -1.917 RESID 19 (K): HA 4.301 4.301 4.392 -0.091 RESID 19 (K): CA 53.105 53.105 55.614 -2.509 RESID 19 (K): CB 32.856 32.856 34.945 -2.089 RESID 19 (K): H 7.565 7.565 8.445 -0.880 RESID 20 (L): N 127.401 127.401 120.818 6.583 RESID 20 (L): HA 5.042 5.042 4.603 0.439 RESID 20 (L): CA 52.314 52.314 54.188 -1.874 RESID 20 (L): CB 43.234 43.234 44.313 -1.079 RESID 20 (L): H 8.727 8.727 8.256 0.471 RESID 21 (I): N 128.186 128.186 124.125 4.061 RESID 21 (I): HA 4.547 4.547 4.467 0.080 RESID 21 (I): CA 59.589 59.589 59.736 -0.147 RESID 21 (I): CB 38.545 38.545 42.098 -3.553 RESID 21 (I): H 9.366 9.366 7.757 1.609 RESID 22 (D): N 129.968 129.968 121.727 8.241 RESID 22 (D): HA 3.803 3.803 5.044 -1.241 RESID 22 (D): CA 51.435 51.435 53.118 -1.683 RESID 22 (D): CB 42.062 42.062 44.898 -2.837 RESID 22 (D): H 8.583 8.583 8.025 0.558 RESID 23 (I): N 116.266 116.266 117.672 -1.406 RESID 23 (I): HA 5.229 5.229 4.396 0.833 RESID 23 (I): CA 59.374 59.374 59.786 -0.412 RESID 23 (I): CB 37.327 37.327 36.880 0.447 RESID 23 (I): H 7.836 7.836 8.513 -0.677 RESID 24 (R): N 125.001 125.001 121.091 3.910 RESID 24 (R): HA 4.116 4.116 4.195 -0.079 RESID 24 (R): CA 55.943 55.943 56.836 -0.892 RESID 24 (R): CB 30.135 30.135 30.702 -0.567 RESID 24 (R): H 8.195 8.195 7.257 0.938 RESID 25 (D): N 112.839 112.839 118.079 -5.240 RESID 25 (D): HA 4.545 4.545 4.664 -0.119 RESID 25 (D): CA 53.870 53.870 53.316 0.554 RESID 25 (D): CB 41.327 41.327 42.387 -1.060 RESID 25 (D): H 7.660 7.660 8.200 -0.540 RESID 26 (A): N 122.145 122.145 123.282 -1.137 RESID 26 (A): HA 3.897 3.897 4.139 -0.242 RESID 26 (A): CA 54.958 54.958 54.938 0.021 RESID 26 (A): CB 17.520 17.520 19.171 -1.651 RESID 26 (A): H 8.766 8.766 8.509 0.257 RESID 27 (D): N 115.380 115.380 118.793 -3.413 RESID 27 (D): HA 4.299 4.299 4.345 -0.046 RESID 27 (D): CA 56.451 56.451 56.979 -0.528 RESID 27 (D): CB 39.156 39.156 40.677 -1.521 RESID 27 (D): H 8.686 8.686 8.577 0.109 RESID 28 (E): N 120.081 120.081 117.853 2.228 RESID 28 (E): HA 4.086 4.086 4.153 -0.067 RESID 28 (E): CA 58.389 58.389 57.769 0.620 RESID 28 (E): CB 28.728 28.728 29.945 -1.217 RESID 28 (E): H 7.397 7.397 7.956 -0.559 RESID 29 (Y): N 121.205 121.205 118.244 2.961 RESID 29 (Y): HA 4.083 4.083 4.531 -0.448 RESID 29 (Y): CA 60.378 60.378 57.694 2.684 RESID 29 (Y): CB 38.699 38.699 39.359 -0.660 RESID 29 (Y): H 7.506 7.506 8.361 -0.855 RESID 30 (L): N 118.828 118.828 121.298 -2.470 RESID 30 (L): HA 3.850 3.850 4.088 -0.238 RESID 30 (L): CA 56.348 56.348 57.556 -1.208 RESID 30 (L): CB 41.220 41.220 42.254 -1.034 RESID 30 (L): H 8.211 8.211 7.274 0.937 RESID 31 (R): N 118.220 118.220 118.036 0.184 RESID 31 (R): HA 4.101 4.101 4.233 -0.132 RESID 31 (R): CA 58.365 58.365 57.865 0.500 RESID 31 (R): CB 30.074 30.074 31.409 -1.335 RESID 31 (R): H 7.120 7.120 8.136 -1.016 RESID 32 (E): N 117.980 117.980 117.234 0.746 RESID 32 (E): HA 4.884 4.884 4.261 0.623 RESID 32 (E): CA 55.339 55.339 56.709 -1.370 RESID 32 (E): CB 31.698 31.698 30.508 1.190 RESID 32 (E): H 7.506 7.506 8.402 -0.896 RESID 33 (H): N 118.257 118.257 118.911 -0.654 RESID 33 (H): HA 4.643 4.643 4.024 0.619 RESID 33 (H): CA 53.766 53.766 54.701 -0.935 RESID 33 (H): CB 29.940 29.940 31.080 -1.140 RESID 33 (H): H 8.269 8.269 8.596 -0.327 RESID 34 (I): N 127.809 127.809 118.145 9.664 RESID 34 (I): HA 3.920 3.920 3.875 0.045 RESID 34 (I): CA 59.648 59.648 62.266 -2.618 RESID 34 (I): CB 37.959 37.959 38.746 -0.787 RESID 34 (I): H 9.989 9.989 8.036 1.953 RESID 35 (P): HA 4.198 4.198 4.358 -0.160 RESID 36 (E): N 114.414 114.414 122.199 -7.785 RESID 36 (E): HA 4.082 4.082 3.859 0.223 RESID 36 (E): CA 57.861 57.861 57.529 0.332 RESID 36 (E): CB 28.109 28.109 28.736 -0.627 RESID 36 (E): H 8.557 8.557 8.315 0.242 RESID 37 (A): N 122.882 122.882 125.350 -2.468 RESID 37 (A): HA 4.439 4.439 4.795 -0.356 RESID 37 (A): CA 52.005 52.005 51.259 0.746 RESID 37 (A): CB 20.438 20.438 22.389 -1.951 RESID 37 (A): H 8.096 8.096 8.172 -0.076 RESID 38 (D): N 124.471 124.471 118.599 5.872 RESID 38 (D): HA 4.844 4.844 5.029 -0.185 RESID 38 (D): CA 52.614 52.614 54.177 -1.563 RESID 38 (D): CB 44.407 44.407 44.920 -0.513 RESID 38 (D): H 9.004 9.004 8.174 0.830 RESID 39 (L): N 123.936 123.936 125.721 -1.785 RESID 39 (L): HA 4.328 4.328 4.293 0.035 RESID 39 (L): CA 54.037 54.037 55.465 -1.428 RESID 39 (L): CB 41.220 41.220 42.386 -1.166 RESID 39 (L): H 8.125 8.125 8.137 -0.012 RESID 40 (A): N 131.297 131.297 128.696 2.601 RESID 40 (A): HA 4.408 4.408 4.654 -0.246 RESID 40 (A): CA 48.784 48.784 50.647 -1.863 RESID 40 (A): CB 17.979 17.979 19.267 -1.288 RESID 40 (A): H 8.654 8.654 8.252 0.402 RESID 41 (P): HA 4.101 4.101 4.685 -0.584 RESID 41 (P): CA 61.391 61.391 62.311 -0.920 RESID 41 (P): CB 32.097 32.097 32.628 -0.531 RESID 42 (L): N 125.312 125.312 120.285 5.027 RESID 42 (L): HA 3.871 3.871 3.824 0.047 RESID 42 (L): CA 57.861 57.861 58.694 -0.833 RESID 42 (L): CB 40.941 40.941 41.317 -0.376 RESID 42 (L): H 8.285 8.285 8.454 -0.169 RESID 43 (S): N 110.669 110.669 113.833 -3.164 RESID 43 (S): HA 4.106 4.106 4.155 -0.049 RESID 43 (S): CA 60.497 60.497 62.075 -1.578 RESID 43 (S): CB 61.391 61.391 62.831 -1.440 RESID 43 (S): H 8.453 8.453 8.100 0.353 RESID 44 (V): N 123.933 123.933 121.635 2.298 RESID 44 (V): HA 3.821 3.821 3.805 0.016 RESID 44 (V): CA 64.752 64.752 65.779 -1.027 RESID 44 (V): CB 31.135 31.135 31.501 -0.366 RESID 44 (V): H 7.156 7.156 8.058 -0.902 RESID 45 (L): N 121.150 121.150 119.434 1.716 RESID 45 (L): HA 3.767 3.767 4.057 -0.290 RESID 45 (L): CA 56.599 56.599 57.724 -1.125 RESID 45 (L): CB 40.890 40.890 41.289 -0.399 RESID 45 (L): H 7.997 7.997 8.951 -0.954 RESID 46 (E): N 116.256 116.256 118.700 -2.444 RESID 46 (E): HA 3.678 3.678 4.243 -0.565 RESID 46 (E): CA 58.365 58.365 58.347 0.018 RESID 46 (E): CB 29.622 29.622 30.081 -0.459 RESID 46 (E): H 8.501 8.501 8.206 0.295 RESID 47 (Q): N 117.261 117.261 117.486 -0.225 RESID 47 (Q): HA 4.216 4.216 4.255 -0.039 RESID 47 (Q): CA 56.852 56.852 58.240 -1.388 RESID 47 (Q): CB 29.119 29.119 29.730 -0.611 RESID 47 (Q): H 7.407 7.407 8.221 -0.814 RESID 48 (S): N 111.890 111.890 111.921 -0.031 RESID 48 (S): HA 4.641 4.641 4.624 0.017 RESID 48 (S): CA 57.956 57.956 58.086 -0.130 RESID 48 (S): CB 63.912 63.912 65.446 -1.534 RESID 48 (S): H 8.566 8.566 8.397 0.169 RESID 49 (G): N 111.545 111.545 109.510 2.035 RESID 49 (G): CA 43.894 43.894 44.576 -0.682 RESID 49 (G): H 7.836 7.836 7.920 -0.084 RESID 50 (L): N 121.541 121.541 122.722 -1.181 RESID 50 (L): HA 4.239 4.239 4.364 -0.125 RESID 50 (L): CA 51.985 51.985 54.640 -2.655 RESID 50 (L): CB 42.648 42.648 42.116 0.532 RESID 50 (L): H 8.564 8.564 8.325 0.239 RESID 51 (P): HA 4.243 4.243 4.562 -0.319 RESID 51 (P): CB 31.639 31.639 32.834 -1.195 RESID 52 (A): N 127.008 127.008 129.247 -2.239 RESID 52 (A): HA 3.790 3.790 3.974 -0.184 RESID 52 (A): CA 54.835 54.835 55.306 -0.471 RESID 52 (A): CB 17.715 17.715 18.444 -0.729 RESID 52 (A): H 8.564 8.564 8.805 -0.241 RESID 53 (K): N 114.535 114.535 115.927 -1.392 RESID 53 (K): HA 4.106 4.106 4.096 0.010 RESID 53 (K): CA 56.852 56.852 58.356 -1.504 RESID 53 (K): CB 31.386 31.386 31.715 -0.330 RESID 53 (K): H 8.364 8.364 8.434 -0.070 RESID 54 (L): N 118.515 118.515 116.460 2.055 RESID 54 (L): HA 4.247 4.247 4.536 -0.289 RESID 54 (L): CA 53.338 53.338 53.965 -0.627 RESID 54 (L): CB 40.890 40.890 41.943 -1.053 RESID 54 (L): H 7.745 7.745 7.831 -0.086 RESID 55 (R): N 117.612 117.612 121.004 -3.392 RESID 55 (R): HA 3.927 3.927 4.666 -0.739 RESID 55 (R): CA 56.832 56.832 55.105 1.727 RESID 55 (R): CB 28.610 28.610 32.700 -4.090 RESID 55 (R): H 6.938 6.938 8.287 -1.349 RESID 56 (H): N 123.269 123.269 121.015 2.254 RESID 56 (H): HA 4.614 4.614 4.711 -0.097 RESID 56 (H): CA 54.835 54.835 55.705 -0.870 RESID 56 (H): CB 32.648 32.648 32.148 0.500 RESID 56 (H): H 7.237 7.237 8.423 -1.186 RESID 57 (E): N 120.895 120.895 120.361 0.534 RESID 57 (E): HA 3.976 3.976 4.199 -0.223 RESID 57 (E): CA 58.871 58.871 58.579 0.292 RESID 57 (E): CB 29.158 29.158 30.403 -1.245 RESID 57 (E): H 7.625 7.625 8.856 -1.231 RESID 58 (Q): N 118.485 118.485 112.137 6.348 RESID 58 (Q): HA 5.425 5.425 5.422 0.003 RESID 58 (Q): CA 54.910 54.910 54.235 0.675 RESID 58 (Q): CB 32.285 32.285 32.739 -0.454 RESID 58 (Q): H 8.335 8.335 7.657 0.678 RESID 59 (I): N 123.505 123.505 119.589 3.916 RESID 59 (I): HA 4.492 4.492 4.684 -0.192 RESID 59 (I): CA 58.869 58.869 59.480 -0.611 RESID 59 (I): CB 42.332 42.332 42.229 0.103 RESID 59 (I): H 8.704 8.704 9.072 -0.368 RESID 60 (I): N 126.464 126.464 122.519 3.945 RESID 60 (I): HA 4.954 4.954 4.617 0.337 RESID 60 (I): CA 57.357 57.357 59.601 -2.244 RESID 60 (I): CB 39.131 39.131 41.566 -2.435 RESID 60 (I): H 9.006 9.006 7.973 1.033 RESID 61 (F): N 124.441 124.441 117.853 6.588 RESID 61 (F): HA 5.795 5.795 5.110 0.685 RESID 61 (F): CA 56.131 56.131 57.720 -1.589 RESID 61 (F): CB 42.879 42.879 42.206 0.673 RESID 61 (F): H 8.938 8.938 8.339 0.599 RESID 62 (H): N 117.494 117.494 120.512 -3.018 RESID 62 (H): HA 5.928 5.928 5.065 0.863 RESID 62 (H): CA 53.322 53.322 55.323 -2.001 RESID 62 (H): CB 35.673 35.673 34.323 1.350 RESID 62 (H): H 9.230 9.230 8.290 0.940 RESID 63 (C): N 120.220 120.220 121.101 -0.881 RESID 63 (C): HA 5.033 5.033 4.659 0.374 RESID 63 (C): CA 56.131 56.131 58.453 -2.322 RESID 63 (C): CB 28.109 28.109 28.856 -0.747 RESID 63 (C): H 8.131 8.131 9.032 -0.901 RESID 65 (A): N 119.272 119.272 121.896 -2.624 RESID 65 (A): HA 5.063 5.063 4.545 0.518 RESID 65 (A): CA 49.793 49.793 52.112 -2.320 RESID 65 (A): CB 19.775 19.775 19.956 -0.181 RESID 65 (A): H 8.967 8.967 7.986 0.981 RESID 66 (G): N 113.296 113.296 110.168 3.128 RESID 66 (G): CA 44.934 44.934 46.269 -1.335 RESID 66 (G): H 8.778 8.778 8.615 0.163 RESID 67 (K): N 121.300 121.300 120.756 0.544 RESID 67 (K): HA 4.211 4.211 4.402 -0.191 RESID 67 (K): H 8.111 8.111 8.074 0.037 RESID 68 (R): N 126.092 126.092 118.462 7.630 RESID 68 (R): H 9.067 9.067 8.159 0.908 RESID 69 (T): N 117.153 117.153 114.319 2.834 RESID 69 (T): HA 3.576 3.576 4.093 -0.517 RESID 69 (T): CA 65.397 65.397 65.165 0.232 RESID 69 (T): CB 66.938 66.938 69.134 -2.196 RESID 69 (T): H 10.233 10.233 8.294 1.939 RESID 70 (S): N 113.686 113.686 116.097 -2.411 RESID 70 (S): HA 4.091 4.091 4.116 -0.025 RESID 70 (S): CA 61.391 61.391 61.111 0.280 RESID 70 (S): CB 65.425 65.425 62.938 2.487 RESID 70 (S): H 7.322 7.322 8.347 -1.025 RESID 71 (N): N 118.257 118.257 120.643 -2.386 RESID 71 (N): HA 4.177 4.177 4.521 -0.344 RESID 71 (N): CA 54.736 54.736 55.469 -0.733 RESID 71 (N): CB 38.391 38.391 38.514 -0.123 RESID 71 (N): H 7.863 7.863 7.815 0.048 RESID 72 (N): N 115.529 115.529 116.374 -0.845 RESID 72 (N): HA 5.127 5.127 4.840 0.287 RESID 72 (N): CA 52.173 52.173 52.260 -0.087 RESID 72 (N): CB 39.165 39.165 38.045 1.120 RESID 72 (N): H 7.238 7.238 8.021 -0.783 RESID 73 (A): N 125.388 125.388 122.926 2.462 RESID 73 (A): HA 3.639 3.639 4.228 -0.589 RESID 73 (A): CA 56.133 56.133 53.438 2.695 RESID 73 (A): CB 18.528 18.528 19.337 -0.808 RESID 73 (A): H 7.081 7.081 7.968 -0.887 RESID 74 (D): N 115.501 115.501 119.535 -4.034 RESID 74 (D): HA 4.135 4.135 4.335 -0.200 RESID 74 (D): CA 55.891 55.891 57.313 -1.422 RESID 74 (D): CB 38.699 38.699 40.698 -1.999 RESID 74 (D): H 8.346 8.346 8.619 -0.273 RESID 75 (K): N 122.469 122.469 119.728 2.741 RESID 75 (K): HA 4.024 4.024 4.064 -0.040 RESID 75 (K): CA 57.861 57.861 59.047 -1.186 RESID 75 (K): CB 31.660 31.660 31.725 -0.065 RESID 75 (K): H 7.583 7.583 8.000 -0.416 RESID 76 (L): N 119.196 119.196 120.330 -1.134 RESID 76 (L): HA 3.570 3.570 3.686 -0.116 RESID 76 (L): CA 56.852 56.852 57.295 -0.443 RESID 76 (L): CB 39.245 39.245 41.189 -1.944 RESID 76 (L): H 8.069 8.069 7.510 0.559 RESID 77 (A): N 120.302 120.302 121.060 -0.758 RESID 77 (A): HA 3.985 3.985 3.823 0.162 RESID 77 (A): CA 53.794 53.794 54.772 -0.978 RESID 77 (A): CB 17.353 17.353 17.882 -0.529 RESID 77 (A): H 8.063 8.063 7.390 0.673 RESID 78 (A): N 119.602 119.602 121.822 -2.220 RESID 78 (A): HA 4.138 4.138 3.982 0.156 RESID 78 (A): CA 54.049 54.049 54.741 -0.692 RESID 78 (A): CB 17.520 17.520 18.317 -0.797 RESID 78 (A): H 7.274 7.274 7.787 -0.513 RESID 79 (I): N 118.809 118.809 116.774 2.035 RESID 79 (I): HA 3.798 3.798 3.731 0.067 RESID 79 (I): CA 63.354 63.354 64.101 -0.747 RESID 79 (I): CB 38.422 38.422 38.107 0.315 RESID 79 (I): H 8.170 8.170 8.600 -0.430 RESID 80 (A): N 118.736 118.736 119.511 -0.775 RESID 80 (A): HA 4.412 4.412 4.663 -0.251 RESID 80 (A): CA 50.801 50.801 50.585 0.216 RESID 80 (A): CB 19.537 19.537 18.462 1.075 RESID 80 (A): H 7.857 7.857 7.671 0.186 RESID 81 (A): N 124.485 124.485 122.525 1.960 RESID 81 (A): HA 4.353 4.353 4.927 -0.574 RESID 81 (A): CA 51.305 51.305 50.033 1.272 RESID 81 (A): CB 16.511 16.511 19.746 -3.235 RESID 81 (A): H 7.191 7.191 7.345 -0.154 RESID 82 (P): CA 62.903 62.903 63.380 -0.477 RESID 83 (A): N 128.367 128.367 125.071 3.296 RESID 83 (A): HA 4.058 4.058 4.470 -0.412 RESID 83 (A): CA 52.314 52.314 51.363 0.951 RESID 83 (A): CB 19.001 19.001 22.249 -3.248 RESID 83 (A): H 8.472 8.472 7.736 0.736 RESID 84 (E): N 122.108 122.108 122.172 -0.064 RESID 84 (E): HA 4.164 4.164 4.580 -0.416 RESID 84 (E): CA 55.937 55.937 56.072 -0.135 RESID 84 (E): CB 30.213 30.213 29.760 0.453 RESID 84 (E): H 8.106 8.106 8.313 -0.207 RESID 85 (I): N 122.808 122.808 123.047 -0.239 RESID 85 (I): HA 5.211 5.211 5.181 0.030 RESID 85 (I): CA 58.365 58.365 58.570 -0.205 RESID 85 (I): CB 39.707 39.707 39.565 0.142 RESID 85 (I): H 7.850 7.850 7.751 0.099 RESID 86 (F): N 122.937 122.937 119.926 3.011 RESID 86 (F): HA 5.388 5.388 4.689 0.699 RESID 86 (F): CA 54.509 54.509 57.123 -2.614 RESID 86 (F): CB 42.878 42.878 43.709 -0.831 RESID 86 (F): H 9.004 9.004 8.132 0.872 RESID 87 (L): N 120.712 120.712 119.761 0.951 RESID 87 (L): HA 5.295 5.295 5.208 0.087 RESID 87 (L): CA 51.810 51.810 53.679 -1.869 RESID 87 (L): CB 42.059 42.059 44.832 -2.773 RESID 87 (L): H 8.785 8.785 9.082 -0.297 RESID 88 (L): N 124.779 124.779 122.918 1.861 RESID 88 (L): HA 4.434 4.434 4.677 -0.243 RESID 88 (L): CA 54.331 54.331 53.332 0.999 RESID 88 (L): CB 42.648 42.648 42.740 -0.092 RESID 88 (L): H 8.243 8.243 8.478 -0.235 RESID 89 (E): N 112.478 112.478 123.921 -11.443 RESID 89 (E): HA 3.881 3.881 4.100 -0.219 RESID 89 (E): H 9.343 9.343 8.225 1.118 RESID 90 (D): N 120.709 120.709 123.857 -3.148 RESID 90 (D): HA 4.168 4.168 4.799 -0.631 RESID 90 (D): H 9.062 9.062 8.298 0.764 RESID 91 (G): N 105.049 105.049 111.490 -6.441 RESID 91 (G): CA 46.263 46.263 45.952 0.311 RESID 91 (G): H 7.848 7.848 8.775 -0.927 RESID 92 (I): N 122.127 122.127 126.305 -4.178 RESID 92 (I): HA 3.811 3.811 3.706 0.105 RESID 92 (I): CA 62.656 62.656 63.413 -0.757 RESID 92 (I): CB 37.243 37.243 38.060 -0.817 RESID 92 (I): H 8.077 8.077 8.832 -0.755 RESID 93 (D): N 127.038 127.038 118.677 8.361 RESID 93 (D): HA 4.452 4.452 4.319 0.133 RESID 93 (D): CA 57.357 57.357 57.457 -0.100 RESID 93 (D): CB 38.194 38.194 39.257 -1.063 RESID 93 (D): H 9.094 9.094 8.580 0.514 RESID 94 (G): N 111.411 111.411 108.374 3.037 RESID 94 (G): CA 44.750 44.750 46.870 -2.120 RESID 94 (G): H 8.047 8.047 8.864 -0.817 RESID 95 (W): N 127.574 127.574 123.686 3.888 RESID 95 (W): HA 3.738 3.738 4.168 -0.430 RESID 95 (W): CA 60.852 60.852 59.770 1.082 RESID 95 (W): CB 28.613 28.613 29.303 -0.690 RESID 95 (W): H 7.918 7.918 8.757 -0.839 RESID 96 (K): N 117.374 117.374 120.271 -2.897 RESID 96 (K): HA 4.079 4.079 3.731 0.348 RESID 96 (K): CA 59.091 59.091 58.945 0.146 RESID 96 (K): H 8.625 8.625 8.482 0.143 RESID 97 (K): N 123.490 123.490 119.355 4.135 RESID 97 (K): HA 4.021 4.021 4.050 -0.029 RESID 97 (K): CB 31.542 31.542 32.551 -1.009 RESID 97 (K): H 8.233 8.233 8.200 0.033 RESID 98 (A): N 120.321 120.321 119.306 1.015 RESID 98 (A): HA 4.248 4.248 4.497 -0.249 RESID 98 (A): CA 51.305 51.305 51.359 -0.054 RESID 98 (A): CB 17.744 17.744 18.886 -1.142 RESID 98 (A): H 7.480 7.480 7.863 -0.383 RESID 99 (G): N 106.984 106.984 108.212 -1.228 RESID 99 (G): CA 44.246 44.246 45.777 -1.531 RESID 99 (G): H 7.867 7.867 8.432 -0.565 RESID 100 (L): N 122.993 122.993 119.850 3.143 RESID 100 (L): HA 4.277 4.277 4.365 -0.088 RESID 100 (L): CA 52.314 52.314 50.636 1.678 RESID 100 (L): CB 36.786 36.786 43.300 -6.514 RESID 100 (L): H 6.958 6.958 7.129 -0.171 RESID 101 (P): HA 4.492 4.492 4.529 -0.037 RESID 101 (P): CB 32.097 32.097 31.902 0.195 RESID 102 (V): N 111.514 111.514 115.384 -3.870 RESID 102 (V): HA 4.367 4.367 4.374 -0.007 RESID 102 (V): CA 58.869 58.869 60.824 -1.955 RESID 102 (V): CB 35.351 35.351 31.881 3.470 RESID 102 (V): H 7.988 7.988 8.276 -0.288 RESID 103 (A): N 126.676 126.676 123.084 3.592 RESID 103 (A): HA 4.524 4.524 4.347 0.177 RESID 103 (A): CA 49.793 49.793 51.656 -1.863 RESID 103 (A): CB 18.600 18.600 17.078 1.522 RESID 103 (A): H 8.919 8.919 7.845 1.074 RESID 104 (V): N 121.148 121.148 122.605 -1.457 RESID 104 (V): HA 4.475 4.475 4.328 0.147 RESID 104 (V): CA 59.374 59.374 61.835 -2.461 RESID 104 (V): CB 33.884 33.884 32.513 1.371 RESID 104 (V): H 8.241 8.241 7.742 0.499 RESID 105 (N): N 123.816 123.816 119.735 4.081 RESID 105 (N): HA 4.674 4.674 4.620 0.054 RESID 105 (N): CA 53.200 53.200 54.978 -1.778 RESID 105 (N): CB 37.959 37.959 38.725 -0.766 RESID 105 (N): H 8.150 8.150 8.402 -0.252 RESID 106 (K): N 123.804 123.804 122.067 1.737 RESID 106 (K): H 8.340 8.340 8.257 0.083 N HA C CA CB H RESID 3 (T): -2.291 -0.214 ----- 0.696 -1.986 0.025 RESID 4 (T): 5.621 -0.412 ----- 0.815 -1.063 0.138 RESID 5 (I): 1.316 0.211 ----- -1.101 0.070 0.671 RESID 6 (S): 9.046 -0.116 ----- ----- ----- 0.906 RESID 7 (P): ----- -0.593 ----- 2.076 0.860 ----- RESID 8 (H): -3.517 -0.731 ----- 3.159 -3.841 -0.376 RESID 9 (D): 0.430 -0.357 ----- 0.223 -2.646 -0.568 RESID 10 (A): 0.645 -0.279 ----- -0.621 -0.694 1.293 RESID 11 (Q): 1.300 -0.223 ----- 1.430 -0.566 -0.070 RESID 12 (E): -0.347 -0.253 ----- 0.394 -1.319 -1.030 RESID 13 (L): 2.306 -0.348 ----- -0.204 -1.169 0.393 RESID 14 (I): 4.312 -0.119 ----- 0.994 1.422 0.733 RESID 15 (A): 4.222 -0.089 ----- 0.796 -1.364 0.035 RESID 16 (R): -1.349 0.008 ----- -1.253 -1.361 -0.604 RESID 17 (G): 2.635 ----- ----- 0.397 ----- 0.439 RESID 18 (A): -0.914 -0.212 ----- 0.206 -1.484 -0.122 RESID 19 (K): -1.917 -0.091 ----- -2.509 -2.089 -0.880 RESID 20 (L): 6.583 0.439 ----- -1.874 -1.079 0.471 RESID 21 (I): 4.061 0.080 ----- -0.147 -3.553 1.609 RESID 22 (D): 8.241 -1.241 ----- -1.683 -2.837 0.558 RESID 23 (I): -1.406 0.833 ----- -0.412 0.447 -0.677 RESID 24 (R): 3.910 -0.079 ----- -0.892 -0.567 0.938 RESID 25 (D): -5.240 -0.119 ----- 0.554 -1.060 -0.540 RESID 26 (A): -1.137 -0.242 ----- 0.021 -1.651 0.257 RESID 27 (D): -3.413 -0.046 ----- -0.528 -1.521 0.109 RESID 28 (E): 2.228 -0.067 ----- 0.620 -1.217 -0.559 RESID 29 (Y): 2.961 -0.448 ----- 2.684 -0.660 -0.855 RESID 30 (L): -2.470 -0.238 ----- -1.208 -1.034 0.937 RESID 31 (R): 0.184 -0.132 ----- 0.500 -1.335 -1.016 RESID 32 (E): 0.746 0.623 ----- -1.370 1.190 -0.896 RESID 33 (H): -0.654 0.619 ----- -0.935 -1.140 -0.327 RESID 34 (I): 9.664 0.045 ----- -2.618 -0.787 1.953 RESID 35 (P): ----- -0.160 ----- ----- ----- ----- RESID 36 (E): -7.785 0.223 ----- 0.332 -0.627 0.242 RESID 37 (A): -2.468 -0.356 ----- 0.746 -1.951 -0.076 RESID 38 (D): 5.872 -0.185 ----- -1.563 -0.513 0.830 RESID 39 (L): -1.785 0.035 ----- -1.428 -1.166 -0.012 RESID 40 (A): 2.601 -0.246 ----- -1.863 -1.288 0.402 RESID 41 (P): ----- -0.584 ----- -0.920 -0.531 ----- RESID 42 (L): 5.027 0.047 ----- -0.833 -0.376 -0.169 RESID 43 (S): -3.164 -0.049 ----- -1.578 -1.440 0.353 RESID 44 (V): 2.298 0.016 ----- -1.027 -0.366 -0.902 RESID 45 (L): 1.716 -0.290 ----- -1.125 -0.399 -0.954 RESID 46 (E): -2.444 -0.565 ----- 0.018 -0.459 0.295 RESID 47 (Q): -0.225 -0.039 ----- -1.388 -0.611 -0.814 RESID 48 (S): -0.031 0.017 ----- -0.130 -1.534 0.169 RESID 49 (G): 2.035 ----- ----- -0.682 ----- -0.084 RESID 50 (L): -1.181 -0.125 ----- -2.655 0.532 0.239 RESID 51 (P): ----- -0.319 ----- ----- -1.195 ----- RESID 52 (A): -2.239 -0.184 ----- -0.471 -0.729 -0.241 RESID 53 (K): -1.392 0.010 ----- -1.504 -0.330 -0.070 RESID 54 (L): 2.055 -0.289 ----- -0.627 -1.053 -0.086 RESID 55 (R): -3.392 -0.739 ----- 1.727 -4.090 -1.349 RESID 56 (H): 2.254 -0.097 ----- -0.870 0.500 -1.186 RESID 57 (E): 0.534 -0.223 ----- 0.292 -1.245 -1.231 RESID 58 (Q): 6.348 0.003 ----- 0.675 -0.454 0.678 RESID 59 (I): 3.916 -0.192 ----- -0.611 0.103 -0.368 RESID 60 (I): 3.945 0.337 ----- -2.244 -2.435 1.033 RESID 61 (F): 6.588 0.685 ----- -1.589 0.673 0.599 RESID 62 (H): -3.018 0.863 ----- -2.001 1.350 0.940 RESID 63 (C): -0.881 0.374 ----- -2.322 -0.747 -0.901 RESID 65 (A): -2.624 0.518 ----- -2.320 -0.181 0.981 RESID 66 (G): 3.128 ----- ----- -1.335 ----- 0.163 RESID 67 (K): 0.544 -0.191 ----- ----- ----- 0.037 RESID 68 (R): 7.630 ----- ----- ----- ----- 0.908 RESID 69 (T): 2.834 -0.517 ----- 0.232 -2.196 1.939 RESID 70 (S): -2.411 -0.025 ----- 0.280 2.487 -1.025 RESID 71 (N): -2.386 -0.344 ----- -0.733 -0.123 0.048 RESID 72 (N): -0.845 0.287 ----- -0.087 1.120 -0.783 RESID 73 (A): 2.462 -0.589 ----- 2.695 -0.808 -0.887 RESID 74 (D): -4.034 -0.200 ----- -1.422 -1.999 -0.273 RESID 75 (K): 2.741 -0.040 ----- -1.186 -0.065 -0.416 RESID 76 (L): -1.134 -0.116 ----- -0.443 -1.944 0.559 RESID 77 (A): -0.758 0.162 ----- -0.978 -0.529 0.673 RESID 78 (A): -2.220 0.156 ----- -0.692 -0.797 -0.513 RESID 79 (I): 2.035 0.067 ----- -0.747 0.315 -0.430 RESID 80 (A): -0.775 -0.251 ----- 0.216 1.075 0.186 RESID 81 (A): 1.960 -0.574 ----- 1.272 -3.235 -0.154 RESID 82 (P): ----- ----- ----- -0.477 ----- ----- RESID 83 (A): 3.296 -0.412 ----- 0.951 -3.248 0.736 RESID 84 (E): -0.064 -0.416 ----- -0.135 0.453 -0.207 RESID 85 (I): -0.239 0.030 ----- -0.205 0.142 0.099 RESID 86 (F): 3.011 0.699 ----- -2.614 -0.831 0.872 RESID 87 (L): 0.951 0.087 ----- -1.869 -2.773 -0.297 RESID 88 (L): 1.861 -0.243 ----- 0.999 -0.092 -0.235 RESID 89 (E): -11.443 -0.219 ----- ----- ----- 1.118 RESID 90 (D): -3.148 -0.631 ----- ----- ----- 0.764 RESID 91 (G): -6.441 ----- ----- 0.311 ----- -0.927 RESID 92 (I): -4.178 0.105 ----- -0.757 -0.817 -0.755 RESID 93 (D): 8.361 0.133 ----- -0.100 -1.063 0.514 RESID 94 (G): 3.037 ----- ----- -2.120 ----- -0.817 RESID 95 (W): 3.888 -0.430 ----- 1.082 -0.690 -0.839 RESID 96 (K): -2.897 0.348 ----- 0.146 ----- 0.143 RESID 97 (K): 4.135 -0.029 ----- ----- -1.009 0.033 RESID 98 (A): 1.015 -0.249 ----- -0.054 -1.142 -0.383 RESID 99 (G): -1.228 ----- ----- -1.531 ----- -0.565 RESID 100 (L): 3.143 -0.088 ----- 1.678 -6.514 -0.171 RESID 101 (P): ----- -0.037 ----- ----- 0.195 ----- RESID 102 (V): -3.870 -0.007 ----- -1.955 3.470 -0.288 RESID 103 (A): 3.592 0.177 ----- -1.863 1.522 1.074 RESID 104 (V): -1.457 0.147 ----- -2.461 1.371 0.499 RESID 105 (N): 4.081 0.054 ----- -1.778 -0.766 -0.252 RESID 106 (K): 1.737 ----- ----- ----- ----- 0.083 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 98 Average Difference: -0.733 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 107 Average Difference: 0.045 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 94 Average Difference: 0.484 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 89 Average Difference: 0.818 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 98 Average Difference: -0.009 +/- 0.715 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 120.903 -0.140 RESID 2 (L): HA 4.384 4.384 5.297 -0.913 RESID 2 (L): CA 53.827 53.827 53.198 0.629 RESID 2 (L): CB 42.229 42.229 39.500 2.729 RESID 2 (L): H 7.888 7.888 8.508 -0.620 RESID 3 (T): N 118.330 118.330 120.118 -1.788 RESID 3 (T): HA 4.469 4.469 4.673 -0.204 RESID 3 (T): CA 61.391 61.391 61.901 -0.510 RESID 3 (T): CB 69.496 69.496 69.974 -0.478 RESID 3 (T): H 7.905 7.905 8.284 -0.379 RESID 4 (T): N 122.024 122.024 116.225 5.799 RESID 4 (T): HA 5.171 5.171 5.647 -0.476 RESID 4 (T): CA 61.595 61.595 60.825 0.770 RESID 4 (T): CB 69.027 69.027 70.698 -1.671 RESID 4 (T): H 8.504 8.504 8.320 0.184 RESID 5 (I): N 122.667 122.667 119.847 2.820 RESID 5 (I): HA 4.973 4.973 4.268 0.705 RESID 5 (I): CA 57.971 57.971 61.112 -3.141 RESID 5 (I): CB 41.458 41.458 40.654 0.804 RESID 5 (I): H 8.903 8.903 8.247 0.656 RESID 6 (S): N 123.156 123.156 112.707 10.449 RESID 6 (S): HA 4.785 4.785 4.613 0.172 RESID 6 (S): H 9.138 9.138 8.373 0.765 RESID 7 (P): HA 4.004 4.004 4.724 -0.720 RESID 7 (P): CA 65.510 65.510 62.829 2.681 RESID 7 (P): CB 30.924 30.924 32.248 -1.324 RESID 8 (H): N 114.319 114.319 118.285 -3.966 RESID 8 (H): HA 3.989 3.989 4.192 -0.203 RESID 8 (H): CA 60.050 60.050 59.344 0.706 RESID 8 (H): CB 28.613 28.613 29.693 -1.080 RESID 8 (H): H 8.127 8.127 8.750 -0.623 RESID 9 (D): N 121.300 121.300 120.013 1.287 RESID 9 (D): HA 4.301 4.301 4.371 -0.070 RESID 9 (D): CA 56.455 56.455 57.553 -1.098 RESID 9 (D): CB 38.699 38.699 40.284 -1.585 RESID 9 (D): H 7.639 7.639 8.611 -0.972 RESID 10 (A): N 123.991 123.991 120.180 3.811 RESID 10 (A): HA 3.719 3.719 4.356 -0.637 RESID 10 (A): CA 54.331 54.331 54.406 -0.075 RESID 10 (A): CB 17.549 17.549 18.807 -1.258 RESID 10 (A): H 8.820 8.820 8.743 0.077 RESID 11 (Q): N 118.128 118.128 116.601 1.527 RESID 11 (Q): HA 3.933 3.933 4.301 -0.368 RESID 11 (Q): CA 59.389 59.389 57.690 1.699 RESID 11 (Q): CB 27.948 27.948 28.637 -0.690 RESID 11 (Q): H 8.353 8.353 8.080 0.273 RESID 12 (E): N 119.307 119.307 119.721 -0.414 RESID 12 (E): HA 4.023 4.023 4.263 -0.240 RESID 12 (E): CA 58.476 58.476 58.092 0.384 RESID 12 (E): CB 28.532 28.532 30.053 -1.521 RESID 12 (E): H 7.197 7.197 7.565 -0.368 RESID 13 (L): N 120.635 120.635 118.881 1.754 RESID 13 (L): HA 3.821 3.821 4.232 -0.411 RESID 13 (L): CA 57.065 57.065 57.383 -0.318 RESID 13 (L): CB 40.890 40.890 42.282 -1.392 RESID 13 (L): H 7.554 7.554 7.528 0.026 RESID 14 (I): N 123.021 123.021 118.783 4.238 RESID 14 (I): HA 3.827 3.827 3.883 -0.056 RESID 14 (I): CA 64.053 64.053 64.596 -0.543 RESID 14 (I): CB 38.115 38.115 38.006 0.109 RESID 14 (I): H 8.710 8.710 7.655 1.055 RESID 15 (A): N 124.504 124.504 118.810 5.694 RESID 15 (A): HA 4.115 4.115 4.202 -0.087 RESID 15 (A): CA 54.257 54.257 53.631 0.626 RESID 15 (A): CB 17.040 17.040 18.532 -1.492 RESID 15 (A): H 7.758 7.758 7.705 0.053 RESID 16 (R): N 115.990 115.990 117.529 -1.539 RESID 16 (R): HA 4.348 4.348 4.419 -0.071 RESID 16 (R): CA 55.416 55.416 55.977 -0.561 RESID 16 (R): CB 29.762 29.762 31.052 -1.290 RESID 16 (R): H 7.252 7.252 7.885 -0.633 RESID 17 (G): N 107.981 107.981 107.138 0.843 RESID 17 (G): CA 44.854 44.854 44.636 0.218 RESID 17 (G): H 7.748 7.748 7.467 0.281 RESID 18 (A): N 123.914 123.914 121.615 2.299 RESID 18 (A): HA 4.221 4.221 4.355 -0.134 RESID 18 (A): CA 52.270 52.270 52.356 -0.086 RESID 18 (A): CB 18.638 18.638 20.015 -1.377 RESID 18 (A): H 7.940 7.940 8.010 -0.070 RESID 19 (K): N 119.436 119.436 119.282 0.154 RESID 19 (K): HA 4.301 4.301 4.473 -0.172 RESID 19 (K): CA 53.105 53.105 55.668 -2.563 RESID 19 (K): CB 32.856 32.856 34.394 -1.538 RESID 19 (K): H 7.565 7.565 8.385 -0.820 RESID 20 (L): N 127.401 127.401 126.600 0.801 RESID 20 (L): HA 5.042 5.042 4.546 0.496 RESID 20 (L): CA 52.314 52.314 54.537 -2.223 RESID 20 (L): CB 43.234 43.234 43.851 -0.617 RESID 20 (L): H 8.727 8.727 8.001 0.726 RESID 21 (I): N 128.186 128.186 128.089 0.097 RESID 21 (I): HA 4.547 4.547 4.612 -0.065 RESID 21 (I): CA 59.589 59.589 59.698 -0.109 RESID 21 (I): CB 38.545 38.545 40.890 -2.345 RESID 21 (I): H 9.366 9.366 8.127 1.239 RESID 22 (D): N 129.968 129.968 129.896 0.072 RESID 22 (D): HA 3.803 3.803 4.795 -0.992 RESID 22 (D): CA 51.435 51.435 53.680 -2.245 RESID 22 (D): CB 42.062 42.062 41.268 0.794 RESID 22 (D): H 8.583 8.583 8.176 0.407 RESID 23 (I): N 116.266 116.266 119.419 -3.153 RESID 23 (I): HA 5.229 5.229 4.206 1.023 RESID 23 (I): CA 59.374 59.374 59.845 -0.471 RESID 23 (I): CB 37.327 37.327 35.676 1.651 RESID 23 (I): H 7.836 7.836 7.581 0.255 RESID 24 (R): N 125.001 125.001 119.334 5.667 RESID 24 (R): HA 4.116 4.116 4.468 -0.352 RESID 24 (R): CA 55.943 55.943 54.597 1.346 RESID 24 (R): CB 30.135 30.135 32.190 -2.055 RESID 24 (R): H 8.195 8.195 7.426 0.769 RESID 25 (D): N 112.839 112.839 120.091 -7.252 RESID 25 (D): HA 4.545 4.545 4.461 0.084 RESID 25 (D): CA 53.870 53.870 55.277 -1.407 RESID 25 (D): CB 41.327 41.327 41.016 0.311 RESID 25 (D): H 7.660 7.660 8.575 -0.915 RESID 26 (A): N 122.145 122.145 124.476 -2.331 RESID 26 (A): HA 3.897 3.897 4.393 -0.496 RESID 26 (A): CA 54.958 54.958 53.078 1.880 RESID 26 (A): CB 17.520 17.520 20.195 -2.675 RESID 26 (A): H 8.766 8.766 8.135 0.631 RESID 27 (D): N 115.380 115.380 117.866 -2.486 RESID 27 (D): HA 4.299 4.299 4.488 -0.189 RESID 27 (D): CA 56.451 56.451 55.529 0.922 RESID 27 (D): CB 39.156 39.156 40.239 -1.083 RESID 27 (D): H 8.686 8.686 8.303 0.383 RESID 28 (E): N 120.081 120.081 118.748 1.333 RESID 28 (E): HA 4.086 4.086 4.159 -0.073 RESID 28 (E): CA 58.389 58.389 58.639 -0.250 RESID 28 (E): CB 28.728 28.728 29.651 -0.923 RESID 28 (E): H 7.397 7.397 8.656 -1.259 RESID 29 (Y): N 121.205 121.205 117.331 3.874 RESID 29 (Y): HA 4.083 4.083 4.497 -0.414 RESID 29 (Y): CA 60.378 60.378 58.182 2.196 RESID 29 (Y): CB 38.699 38.699 40.286 -1.587 RESID 29 (Y): H 7.506 7.506 7.507 -0.001 RESID 30 (L): N 118.828 118.828 119.999 -1.171 RESID 30 (L): HA 3.850 3.850 3.901 -0.051 RESID 30 (L): CA 56.348 56.348 55.824 0.524 RESID 30 (L): CB 41.220 41.220 40.467 0.753 RESID 30 (L): H 8.211 8.211 8.061 0.150 RESID 31 (R): N 118.220 118.220 117.742 0.478 RESID 31 (R): HA 4.101 4.101 4.183 -0.082 RESID 31 (R): CA 58.365 58.365 56.996 1.369 RESID 31 (R): CB 30.074 30.074 30.889 -0.815 RESID 31 (R): H 7.120 7.120 8.306 -1.186 RESID 32 (E): N 117.980 117.980 117.292 0.688 RESID 32 (E): HA 4.884 4.884 4.352 0.532 RESID 32 (E): CA 55.339 55.339 56.418 -1.079 RESID 32 (E): CB 31.698 31.698 30.793 0.905 RESID 32 (E): H 7.506 7.506 8.363 -0.857 RESID 33 (H): N 118.257 118.257 118.744 -0.487 RESID 33 (H): HA 4.643 4.643 4.726 -0.083 RESID 33 (H): CA 53.766 53.766 54.654 -0.888 RESID 33 (H): CB 29.940 29.940 32.709 -2.769 RESID 33 (H): H 8.269 8.269 8.356 -0.087 RESID 34 (I): N 127.809 127.809 118.697 9.112 RESID 34 (I): HA 3.920 3.920 4.338 -0.417 RESID 34 (I): CA 59.648 59.648 58.510 1.138 RESID 34 (I): CB 37.959 37.959 42.604 -4.645 RESID 34 (I): H 9.989 9.989 8.108 1.881 RESID 35 (P): HA 4.198 4.198 4.249 -0.051 RESID 36 (E): N 114.414 114.414 122.663 -8.249 RESID 36 (E): HA 4.082 4.082 3.758 0.324 RESID 36 (E): CA 57.861 57.861 56.686 1.175 RESID 36 (E): CB 28.109 28.109 29.062 -0.954 RESID 36 (E): H 8.557 8.557 8.398 0.159 RESID 37 (A): N 122.882 122.882 123.950 -1.068 RESID 37 (A): HA 4.439 4.439 5.030 -0.591 RESID 37 (A): CA 52.005 52.005 50.802 1.203 RESID 37 (A): CB 20.438 20.438 22.437 -1.999 RESID 37 (A): H 8.096 8.096 8.006 0.090 RESID 38 (D): N 124.471 124.471 116.230 8.241 RESID 38 (D): HA 4.844 4.844 4.588 0.256 RESID 38 (D): CA 52.614 52.614 53.540 -0.926 RESID 38 (D): CB 44.407 44.407 41.233 3.174 RESID 38 (D): H 9.004 9.004 8.211 0.793 RESID 39 (L): N 123.936 123.936 123.976 -0.040 RESID 39 (L): HA 4.328 4.328 3.988 0.340 RESID 39 (L): CA 54.037 54.037 56.228 -2.191 RESID 39 (L): CB 41.220 41.220 41.754 -0.534 RESID 39 (L): H 8.125 8.125 8.750 -0.625 RESID 40 (A): N 131.297 131.297 127.948 3.349 RESID 40 (A): HA 4.408 4.408 4.479 -0.071 RESID 40 (A): CA 48.784 48.784 50.704 -1.920 RESID 40 (A): CB 17.979 17.979 19.581 -1.603 RESID 40 (A): H 8.654 8.654 8.111 0.543 RESID 41 (P): HA 4.101 4.101 4.624 -0.523 RESID 41 (P): CA 61.391 61.391 62.377 -0.986 RESID 41 (P): CB 32.097 32.097 32.384 -0.287 RESID 42 (L): N 125.312 125.312 122.038 3.274 RESID 42 (L): HA 3.871 3.871 3.911 -0.040 RESID 42 (L): CA 57.861 57.861 58.542 -0.681 RESID 42 (L): CB 40.941 40.941 41.135 -0.194 RESID 42 (L): H 8.285 8.285 8.350 -0.065 RESID 43 (S): N 110.669 110.669 115.213 -4.544 RESID 43 (S): HA 4.106 4.106 4.043 0.063 RESID 43 (S): CA 60.497 60.497 61.776 -1.279 RESID 43 (S): CB 61.391 61.391 62.797 -1.406 RESID 43 (S): H 8.453 8.453 8.192 0.261 RESID 44 (V): N 123.933 123.933 122.105 1.828 RESID 44 (V): HA 3.821 3.821 3.775 0.046 RESID 44 (V): CA 64.752 64.752 66.199 -1.447 RESID 44 (V): CB 31.135 31.135 31.697 -0.562 RESID 44 (V): H 7.156 7.156 8.064 -0.908 RESID 45 (L): N 121.150 121.150 119.506 1.644 RESID 45 (L): HA 3.767 3.767 3.931 -0.164 RESID 45 (L): CA 56.599 56.599 58.170 -1.571 RESID 45 (L): CB 40.890 40.890 41.353 -0.463 RESID 45 (L): H 7.997 7.997 8.770 -0.773 RESID 46 (E): N 116.256 116.256 118.961 -2.705 RESID 46 (E): HA 3.678 3.678 4.181 -0.503 RESID 46 (E): CA 58.365 58.365 58.741 -0.376 RESID 46 (E): CB 29.622 29.622 29.788 -0.166 RESID 46 (E): H 8.501 8.501 8.225 0.276 RESID 47 (Q): N 117.261 117.261 117.800 -0.539 RESID 47 (Q): HA 4.216 4.216 4.137 0.079 RESID 47 (Q): CA 56.852 56.852 58.227 -1.375 RESID 47 (Q): CB 29.119 29.119 29.013 0.106 RESID 47 (Q): H 7.407 7.407 8.252 -0.845 RESID 48 (S): N 111.890 111.890 112.862 -0.972 RESID 48 (S): HA 4.641 4.641 4.519 0.122 RESID 48 (S): CA 57.956 57.956 58.251 -0.295 RESID 48 (S): CB 63.912 63.912 64.801 -0.889 RESID 48 (S): H 8.566 8.566 8.405 0.161 RESID 49 (G): N 111.545 111.545 110.065 1.480 RESID 49 (G): CA 43.894 43.894 45.232 -1.338 RESID 49 (G): H 7.836 7.836 7.379 0.457 RESID 50 (L): N 121.541 121.541 122.544 -1.003 RESID 50 (L): HA 4.239 4.239 4.061 0.178 RESID 50 (L): CA 51.985 51.985 54.534 -2.549 RESID 50 (L): CB 42.648 42.648 42.154 0.494 RESID 50 (L): H 8.564 8.564 8.216 0.348 RESID 51 (P): HA 4.243 4.243 4.515 -0.272 RESID 51 (P): CB 31.639 31.639 32.668 -1.029 RESID 52 (A): N 127.008 127.008 127.319 -0.311 RESID 52 (A): HA 3.790 3.790 4.197 -0.407 RESID 52 (A): CA 54.835 54.835 54.205 0.630 RESID 52 (A): CB 17.715 17.715 18.666 -0.951 RESID 52 (A): H 8.564 8.564 8.648 -0.084 RESID 53 (K): N 114.535 114.535 115.987 -1.452 RESID 53 (K): HA 4.106 4.106 4.185 -0.079 RESID 53 (K): CA 56.852 56.852 57.671 -0.819 RESID 53 (K): CB 31.386 31.386 32.255 -0.869 RESID 53 (K): H 8.364 8.364 8.333 0.031 RESID 54 (L): N 118.515 118.515 118.020 0.495 RESID 54 (L): HA 4.247 4.247 4.545 -0.298 RESID 54 (L): CA 53.338 53.338 53.672 -0.334 RESID 54 (L): CB 40.890 40.890 41.897 -1.007 RESID 54 (L): H 7.745 7.745 7.121 0.624 RESID 55 (R): N 117.612 117.612 121.459 -3.847 RESID 55 (R): HA 3.927 3.927 4.490 -0.563 RESID 55 (R): CA 56.832 56.832 55.701 1.131 RESID 55 (R): CB 28.610 28.610 31.873 -3.263 RESID 55 (R): H 6.938 6.938 7.517 -0.579 RESID 56 (H): N 123.269 123.269 120.829 2.440 RESID 56 (H): HA 4.614 4.614 4.729 -0.115 RESID 56 (H): CA 54.835 54.835 55.210 -0.375 RESID 56 (H): CB 32.648 32.648 31.752 0.896 RESID 56 (H): H 7.237 7.237 8.469 -1.232 RESID 57 (E): N 120.895 120.895 119.596 1.299 RESID 57 (E): HA 3.976 3.976 4.429 -0.453 RESID 57 (E): CA 58.871 58.871 57.769 1.102 RESID 57 (E): CB 29.158 29.158 31.312 -2.154 RESID 57 (E): H 7.625 7.625 8.403 -0.778 RESID 58 (Q): N 118.485 118.485 117.553 0.932 RESID 58 (Q): HA 5.425 5.425 4.389 1.036 RESID 58 (Q): CA 54.910 54.910 54.389 0.521 RESID 58 (Q): CB 32.285 32.285 29.894 2.391 RESID 58 (Q): H 8.335 8.335 8.169 0.166 RESID 59 (I): N 123.505 123.505 118.975 4.530 RESID 59 (I): HA 4.492 4.492 4.517 -0.025 RESID 59 (I): CA 58.869 58.869 59.273 -0.404 RESID 59 (I): CB 42.332 42.332 40.897 1.435 RESID 59 (I): H 8.704 8.704 8.304 0.400 RESID 60 (I): N 126.464 126.464 118.308 8.156 RESID 60 (I): HA 4.954 4.954 5.452 -0.498 RESID 60 (I): CA 57.357 57.357 59.074 -1.717 RESID 60 (I): CB 39.131 39.131 40.473 -1.342 RESID 60 (I): H 9.006 9.006 8.372 0.634 RESID 61 (F): N 124.441 124.441 125.672 -1.231 RESID 61 (F): HA 5.795 5.795 4.986 0.809 RESID 61 (F): CA 56.131 56.131 57.077 -0.946 RESID 61 (F): CB 42.879 42.879 41.236 1.643 RESID 61 (F): H 8.938 8.938 8.699 0.239 RESID 62 (H): N 117.494 117.494 123.529 -6.035 RESID 62 (H): HA 5.928 5.928 4.820 1.108 RESID 62 (H): CA 53.322 53.322 56.525 -3.203 RESID 62 (H): CB 35.673 35.673 33.689 1.984 RESID 62 (H): H 9.230 9.230 7.943 1.287 RESID 63 (C): N 120.220 120.220 116.636 3.584 RESID 63 (C): HA 5.033 5.033 4.573 0.460 RESID 63 (C): CA 56.131 56.131 59.459 -3.328 RESID 63 (C): CB 28.109 28.109 30.983 -2.874 RESID 63 (C): H 8.131 8.131 8.681 -0.550 RESID 65 (A): N 119.272 119.272 122.613 -3.341 RESID 65 (A): HA 5.063 5.063 4.561 0.502 RESID 65 (A): CA 49.793 49.793 52.253 -2.460 RESID 65 (A): CB 19.775 19.775 19.983 -0.208 RESID 65 (A): H 8.967 8.967 7.920 1.047 RESID 66 (G): N 113.296 113.296 106.852 6.444 RESID 66 (G): CA 44.934 44.934 45.922 -0.989 RESID 66 (G): H 8.778 8.778 7.670 1.108 RESID 67 (K): N 121.300 121.300 120.961 0.339 RESID 67 (K): HA 4.211 4.211 4.261 -0.050 RESID 67 (K): H 8.111 8.111 8.627 -0.516 RESID 68 (R): N 126.092 126.092 119.574 6.518 RESID 68 (R): H 9.067 9.067 8.727 0.340 RESID 69 (T): N 117.153 117.153 110.819 6.334 RESID 69 (T): HA 3.576 3.576 4.089 -0.513 RESID 69 (T): CA 65.397 65.397 64.394 1.003 RESID 69 (T): CB 66.938 66.938 68.639 -1.701 RESID 69 (T): H 10.233 10.233 8.658 1.575 RESID 70 (S): N 113.686 113.686 116.441 -2.755 RESID 70 (S): HA 4.091 4.091 4.270 -0.179 RESID 70 (S): CA 61.391 61.391 60.170 1.221 RESID 70 (S): CB 65.425 65.425 62.760 2.665 RESID 70 (S): H 7.322 7.322 8.193 -0.871 RESID 71 (N): N 118.257 118.257 120.131 -1.874 RESID 71 (N): HA 4.177 4.177 4.660 -0.483 RESID 71 (N): CA 54.736 54.736 55.201 -0.465 RESID 71 (N): CB 38.391 38.391 38.772 -0.381 RESID 71 (N): H 7.863 7.863 7.811 0.052 RESID 72 (N): N 115.529 115.529 117.413 -1.884 RESID 72 (N): HA 5.127 5.127 4.874 0.253 RESID 72 (N): CA 52.173 52.173 52.659 -0.486 RESID 72 (N): CB 39.165 39.165 38.668 0.497 RESID 72 (N): H 7.238 7.238 7.939 -0.701 RESID 73 (A): N 125.388 125.388 123.228 2.160 RESID 73 (A): HA 3.639 3.639 3.937 -0.298 RESID 73 (A): CA 56.133 56.133 55.260 0.873 RESID 73 (A): CB 18.528 18.528 18.712 -0.184 RESID 73 (A): H 7.081 7.081 7.937 -0.856 RESID 74 (D): N 115.501 115.501 118.056 -2.555 RESID 74 (D): HA 4.135 4.135 4.290 -0.155 RESID 74 (D): CA 55.891 55.891 58.078 -2.187 RESID 74 (D): CB 38.699 38.699 40.775 -2.076 RESID 74 (D): H 8.346 8.346 8.228 0.118 RESID 75 (K): N 122.469 122.469 118.718 3.751 RESID 75 (K): HA 4.024 4.024 4.039 -0.015 RESID 75 (K): CA 57.861 57.861 58.786 -0.925 RESID 75 (K): CB 31.660 31.660 32.247 -0.587 RESID 75 (K): H 7.583 7.583 7.792 -0.209 RESID 76 (L): N 119.196 119.196 119.615 -0.419 RESID 76 (L): HA 3.570 3.570 3.973 -0.403 RESID 76 (L): CA 56.852 56.852 57.411 -0.559 RESID 76 (L): CB 39.245 39.245 42.022 -2.777 RESID 76 (L): H 8.069 8.069 7.531 0.538 RESID 77 (A): N 120.302 120.302 119.276 1.026 RESID 77 (A): HA 3.985 3.985 4.037 -0.052 RESID 77 (A): CA 53.794 53.794 52.731 1.063 RESID 77 (A): CB 17.353 17.353 18.300 -0.947 RESID 77 (A): H 8.063 8.063 8.210 -0.147 RESID 78 (A): N 119.602 119.602 118.578 1.024 RESID 78 (A): HA 4.138 4.138 4.518 -0.380 RESID 78 (A): CA 54.049 54.049 52.523 1.526 RESID 78 (A): CB 17.520 17.520 18.948 -1.428 RESID 78 (A): H 7.274 7.274 7.247 0.027 RESID 79 (I): N 118.809 118.809 119.763 -0.954 RESID 79 (I): HA 3.798 3.798 3.877 -0.079 RESID 79 (I): CA 63.354 63.354 63.302 0.052 RESID 79 (I): CB 38.422 38.422 39.309 -0.887 RESID 79 (I): H 8.170 8.170 7.270 0.900 RESID 80 (A): N 118.736 118.736 119.931 -1.195 RESID 80 (A): HA 4.412 4.412 4.461 -0.049 RESID 80 (A): CA 50.801 50.801 50.606 0.195 RESID 80 (A): CB 19.537 19.537 18.216 1.321 RESID 80 (A): H 7.857 7.857 7.309 0.548 RESID 81 (A): N 124.485 124.485 123.076 1.409 RESID 81 (A): HA 4.353 4.353 4.799 -0.446 RESID 81 (A): CA 51.305 51.305 49.637 1.668 RESID 81 (A): CB 16.511 16.511 19.232 -2.721 RESID 81 (A): H 7.191 7.191 7.366 -0.175 RESID 82 (P): CA 62.903 62.903 63.016 -0.113 RESID 83 (A): N 128.367 128.367 126.149 2.218 RESID 83 (A): HA 4.058 4.058 4.538 -0.480 RESID 83 (A): CA 52.314 52.314 51.990 0.324 RESID 83 (A): CB 19.001 19.001 21.864 -2.863 RESID 83 (A): H 8.472 8.472 8.200 0.272 RESID 84 (E): N 122.108 122.108 120.756 1.352 RESID 84 (E): HA 4.164 4.164 4.679 -0.515 RESID 84 (E): CA 55.937 55.937 54.770 1.167 RESID 84 (E): CB 30.213 30.213 29.596 0.617 RESID 84 (E): H 8.106 8.106 8.288 -0.182 RESID 85 (I): N 122.808 122.808 118.290 4.518 RESID 85 (I): HA 5.211 5.211 4.107 1.104 RESID 85 (I): CA 58.365 58.365 61.020 -2.655 RESID 85 (I): CB 39.707 39.707 38.692 1.015 RESID 85 (I): H 7.850 7.850 7.481 0.369 RESID 86 (F): N 122.937 122.937 123.221 -0.284 RESID 86 (F): HA 5.388 5.388 5.259 0.129 RESID 86 (F): CA 54.509 54.509 54.929 -0.420 RESID 86 (F): CB 42.878 42.878 41.362 1.516 RESID 86 (F): H 9.004 9.004 8.870 0.134 RESID 87 (L): N 120.712 120.712 118.948 1.764 RESID 87 (L): HA 5.295 5.295 5.087 0.208 RESID 87 (L): CA 51.810 51.810 53.855 -2.045 RESID 87 (L): CB 42.059 42.059 44.720 -2.661 RESID 87 (L): H 8.785 8.785 9.276 -0.491 RESID 88 (L): N 124.779 124.779 121.794 2.985 RESID 88 (L): HA 4.434 4.434 4.344 0.090 RESID 88 (L): CA 54.331 54.331 53.700 0.631 RESID 88 (L): CB 42.648 42.648 42.349 0.298 RESID 88 (L): H 8.243 8.243 8.242 0.001 RESID 89 (E): N 112.478 112.478 123.999 -11.521 RESID 89 (E): HA 3.881 3.881 4.140 -0.259 RESID 89 (E): H 9.343 9.343 8.028 1.315 RESID 90 (D): N 120.709 120.709 120.285 0.424 RESID 90 (D): HA 4.168 4.168 4.633 -0.465 RESID 90 (D): H 9.062 9.062 8.536 0.526 RESID 91 (G): N 105.049 105.049 110.586 -5.537 RESID 91 (G): CA 46.263 46.263 44.798 1.465 RESID 91 (G): H 7.848 7.848 7.850 -0.002 RESID 92 (I): N 122.127 122.127 121.446 0.681 RESID 92 (I): HA 3.811 3.811 4.183 -0.372 RESID 92 (I): CA 62.656 62.656 61.464 1.192 RESID 92 (I): CB 37.243 37.243 38.183 -0.940 RESID 92 (I): H 8.077 8.077 8.586 -0.509 RESID 93 (D): N 127.038 127.038 120.309 6.729 RESID 93 (D): HA 4.452 4.452 4.379 0.073 RESID 93 (D): CA 57.357 57.357 57.062 0.295 RESID 93 (D): CB 38.194 38.194 39.033 -0.839 RESID 93 (D): H 9.094 9.094 8.570 0.524 RESID 94 (G): N 111.411 111.411 108.503 2.908 RESID 94 (G): CA 44.750 44.750 46.969 -2.219 RESID 94 (G): H 8.047 8.047 7.726 0.321 RESID 95 (W): N 127.574 127.574 122.976 4.598 RESID 95 (W): HA 3.738 3.738 4.366 -0.628 RESID 95 (W): CA 60.852 60.852 58.772 2.080 RESID 95 (W): CB 28.613 28.613 29.877 -1.264 RESID 95 (W): H 7.918 7.918 8.105 -0.187 RESID 96 (K): N 117.374 117.374 120.664 -3.290 RESID 96 (K): HA 4.079 4.079 3.674 0.405 RESID 96 (K): CA 59.091 59.091 58.541 0.550 RESID 96 (K): H 8.625 8.625 8.440 0.185 RESID 97 (K): N 123.490 123.490 119.591 3.899 RESID 97 (K): HA 4.021 4.021 4.073 -0.052 RESID 97 (K): CB 31.542 31.542 32.575 -1.033 RESID 97 (K): H 8.233 8.233 8.369 -0.136 RESID 98 (A): N 120.321 120.321 119.414 0.907 RESID 98 (A): HA 4.248 4.248 4.469 -0.221 RESID 98 (A): CA 51.305 51.305 51.345 -0.040 RESID 98 (A): CB 17.744 17.744 18.947 -1.202 RESID 98 (A): H 7.480 7.480 7.627 -0.147 RESID 99 (G): N 106.984 106.984 108.049 -1.065 RESID 99 (G): CA 44.246 44.246 45.755 -1.509 RESID 99 (G): H 7.867 7.867 8.166 -0.299 RESID 100 (L): N 122.993 122.993 119.323 3.670 RESID 100 (L): HA 4.277 4.277 4.506 -0.229 RESID 100 (L): CA 52.314 52.314 50.629 1.685 RESID 100 (L): CB 36.786 36.786 42.536 -5.750 RESID 100 (L): H 6.958 6.958 7.001 -0.043 RESID 101 (P): HA 4.492 4.492 4.500 -0.008 RESID 101 (P): CB 32.097 32.097 31.734 0.363 RESID 102 (V): N 111.514 111.514 116.732 -5.218 RESID 102 (V): HA 4.367 4.367 4.411 -0.044 RESID 102 (V): CA 58.869 58.869 60.453 -1.584 RESID 102 (V): CB 35.351 35.351 32.239 3.112 RESID 102 (V): H 7.988 7.988 8.250 -0.262 RESID 103 (A): N 126.676 126.676 123.202 3.474 RESID 103 (A): HA 4.524 4.524 4.410 0.114 RESID 103 (A): CA 49.793 49.793 51.857 -2.064 RESID 103 (A): CB 18.600 18.600 17.605 0.995 RESID 103 (A): H 8.919 8.919 8.404 0.515 RESID 104 (V): N 121.148 121.148 123.886 -2.738 RESID 104 (V): HA 4.475 4.475 4.245 0.230 RESID 104 (V): CA 59.374 59.374 60.541 -1.167 RESID 104 (V): CB 33.884 33.884 33.093 0.791 RESID 104 (V): H 8.241 8.241 7.937 0.304 RESID 105 (N): N 123.816 123.816 120.620 3.196 RESID 105 (N): HA 4.674 4.674 4.633 0.041 RESID 105 (N): CA 53.200 53.200 53.321 -0.121 RESID 105 (N): CB 37.959 37.959 37.792 0.167 RESID 105 (N): H 8.150 8.150 8.312 -0.162 RESID 106 (K): N 123.804 123.804 123.389 0.415 RESID 106 (K): H 8.340 8.340 8.403 -0.063 N HA C CA CB H RESID 3 (T): -1.788 -0.204 ----- -0.510 -0.478 -0.379 RESID 4 (T): 5.799 -0.476 ----- 0.770 -1.671 0.184 RESID 5 (I): 2.820 0.705 ----- -3.141 0.804 0.656 RESID 6 (S): 10.449 0.172 ----- ----- ----- 0.765 RESID 7 (P): ----- -0.720 ----- 2.681 -1.324 ----- RESID 8 (H): -3.966 -0.203 ----- 0.706 -1.080 -0.623 RESID 9 (D): 1.287 -0.070 ----- -1.098 -1.585 -0.972 RESID 10 (A): 3.811 -0.637 ----- -0.075 -1.258 0.077 RESID 11 (Q): 1.527 -0.368 ----- 1.699 -0.690 0.273 RESID 12 (E): -0.414 -0.240 ----- 0.384 -1.521 -0.368 RESID 13 (L): 1.754 -0.411 ----- -0.318 -1.392 0.026 RESID 14 (I): 4.238 -0.056 ----- -0.543 0.109 1.055 RESID 15 (A): 5.694 -0.087 ----- 0.626 -1.492 0.053 RESID 16 (R): -1.539 -0.071 ----- -0.561 -1.290 -0.633 RESID 17 (G): 0.843 ----- ----- 0.218 ----- 0.281 RESID 18 (A): 2.299 -0.134 ----- -0.086 -1.377 -0.070 RESID 19 (K): 0.154 -0.172 ----- -2.563 -1.538 -0.820 RESID 20 (L): 0.801 0.496 ----- -2.223 -0.617 0.726 RESID 21 (I): 0.097 -0.065 ----- -0.109 -2.345 1.239 RESID 22 (D): 0.072 -0.992 ----- -2.245 0.794 0.407 RESID 23 (I): -3.153 1.023 ----- -0.471 1.651 0.255 RESID 24 (R): 5.667 -0.352 ----- 1.346 -2.055 0.769 RESID 25 (D): -7.252 0.084 ----- -1.407 0.311 -0.915 RESID 26 (A): -2.331 -0.496 ----- 1.880 -2.675 0.631 RESID 27 (D): -2.486 -0.189 ----- 0.922 -1.083 0.383 RESID 28 (E): 1.333 -0.073 ----- -0.250 -0.923 -1.259 RESID 29 (Y): 3.874 -0.414 ----- 2.196 -1.587 -0.001 RESID 30 (L): -1.171 -0.051 ----- 0.524 0.753 0.150 RESID 31 (R): 0.478 -0.082 ----- 1.369 -0.815 -1.186 RESID 32 (E): 0.688 0.532 ----- -1.079 0.905 -0.857 RESID 33 (H): -0.487 -0.083 ----- -0.888 -2.769 -0.087 RESID 34 (I): 9.112 -0.417 ----- 1.138 -4.645 1.881 RESID 35 (P): ----- -0.051 ----- ----- ----- ----- RESID 36 (E): -8.249 0.324 ----- 1.175 -0.954 0.159 RESID 37 (A): -1.068 -0.591 ----- 1.203 -1.999 0.090 RESID 38 (D): 8.241 0.256 ----- -0.926 3.174 0.793 RESID 39 (L): -0.040 0.340 ----- -2.191 -0.534 -0.625 RESID 40 (A): 3.349 -0.071 ----- -1.920 -1.603 0.543 RESID 41 (P): ----- -0.523 ----- -0.986 -0.287 ----- RESID 42 (L): 3.274 -0.040 ----- -0.681 -0.194 -0.065 RESID 43 (S): -4.544 0.063 ----- -1.279 -1.406 0.261 RESID 44 (V): 1.828 0.046 ----- -1.447 -0.562 -0.908 RESID 45 (L): 1.644 -0.164 ----- -1.571 -0.463 -0.773 RESID 46 (E): -2.705 -0.503 ----- -0.376 -0.166 0.276 RESID 47 (Q): -0.539 0.079 ----- -1.375 0.106 -0.845 RESID 48 (S): -0.972 0.122 ----- -0.295 -0.889 0.161 RESID 49 (G): 1.480 ----- ----- -1.338 ----- 0.457 RESID 50 (L): -1.003 0.178 ----- -2.549 0.494 0.348 RESID 51 (P): ----- -0.272 ----- ----- -1.029 ----- RESID 52 (A): -0.311 -0.407 ----- 0.630 -0.951 -0.084 RESID 53 (K): -1.452 -0.079 ----- -0.819 -0.869 0.031 RESID 54 (L): 0.495 -0.298 ----- -0.334 -1.007 0.624 RESID 55 (R): -3.847 -0.563 ----- 1.131 -3.263 -0.579 RESID 56 (H): 2.440 -0.115 ----- -0.375 0.896 -1.232 RESID 57 (E): 1.299 -0.453 ----- 1.102 -2.154 -0.778 RESID 58 (Q): 0.932 1.036 ----- 0.521 2.391 0.166 RESID 59 (I): 4.530 -0.025 ----- -0.404 1.435 0.400 RESID 60 (I): 8.156 -0.498 ----- -1.717 -1.342 0.634 RESID 61 (F): -1.231 0.809 ----- -0.946 1.643 0.239 RESID 62 (H): -6.035 1.108 ----- -3.203 1.984 1.287 RESID 63 (C): 3.584 0.460 ----- -3.328 -2.874 -0.550 RESID 65 (A): -3.341 0.502 ----- -2.460 -0.208 1.047 RESID 66 (G): 6.444 ----- ----- -0.989 ----- 1.108 RESID 67 (K): 0.339 -0.050 ----- ----- ----- -0.516 RESID 68 (R): 6.518 ----- ----- ----- ----- 0.340 RESID 69 (T): 6.334 -0.513 ----- 1.003 -1.701 1.575 RESID 70 (S): -2.755 -0.179 ----- 1.221 2.665 -0.871 RESID 71 (N): -1.874 -0.483 ----- -0.465 -0.381 0.052 RESID 72 (N): -1.884 0.253 ----- -0.486 0.497 -0.701 RESID 73 (A): 2.160 -0.298 ----- 0.873 -0.184 -0.856 RESID 74 (D): -2.555 -0.155 ----- -2.187 -2.076 0.118 RESID 75 (K): 3.751 -0.015 ----- -0.925 -0.587 -0.209 RESID 76 (L): -0.419 -0.403 ----- -0.559 -2.777 0.538 RESID 77 (A): 1.026 -0.052 ----- 1.063 -0.947 -0.147 RESID 78 (A): 1.024 -0.380 ----- 1.526 -1.428 0.027 RESID 79 (I): -0.954 -0.079 ----- 0.052 -0.887 0.900 RESID 80 (A): -1.195 -0.049 ----- 0.195 1.321 0.548 RESID 81 (A): 1.409 -0.446 ----- 1.668 -2.721 -0.175 RESID 82 (P): ----- ----- ----- -0.113 ----- ----- RESID 83 (A): 2.218 -0.480 ----- 0.324 -2.863 0.272 RESID 84 (E): 1.352 -0.515 ----- 1.167 0.617 -0.182 RESID 85 (I): 4.518 1.104 ----- -2.655 1.015 0.369 RESID 86 (F): -0.284 0.129 ----- -0.420 1.516 0.134 RESID 87 (L): 1.764 0.208 ----- -2.045 -2.661 -0.491 RESID 88 (L): 2.985 0.090 ----- 0.631 0.298 0.001 RESID 89 (E): -11.521 -0.259 ----- ----- ----- 1.315 RESID 90 (D): 0.424 -0.465 ----- ----- ----- 0.526 RESID 91 (G): -5.537 ----- ----- 1.465 ----- -0.002 RESID 92 (I): 0.681 -0.372 ----- 1.192 -0.940 -0.509 RESID 93 (D): 6.729 0.073 ----- 0.295 -0.839 0.524 RESID 94 (G): 2.908 ----- ----- -2.219 ----- 0.321 RESID 95 (W): 4.598 -0.628 ----- 2.080 -1.264 -0.187 RESID 96 (K): -3.290 0.405 ----- 0.550 ----- 0.185 RESID 97 (K): 3.899 -0.052 ----- ----- -1.033 -0.136 RESID 98 (A): 0.907 -0.221 ----- -0.040 -1.202 -0.147 RESID 99 (G): -1.065 ----- ----- -1.509 ----- -0.299 RESID 100 (L): 3.670 -0.229 ----- 1.685 -5.750 -0.043 RESID 101 (P): ----- -0.008 ----- ----- 0.363 ----- RESID 102 (V): -5.218 -0.044 ----- -1.584 3.112 -0.262 RESID 103 (A): 3.474 0.114 ----- -2.064 0.995 0.515 RESID 104 (V): -2.738 0.230 ----- -1.167 0.791 0.304 RESID 105 (N): 3.196 0.041 ----- -0.121 0.167 -0.162 RESID 106 (K): 0.415 ----- ----- ----- ----- -0.063 DATA CS_STAT_INFO N RMS: 3.751 ppm Count: 98 Average Difference: -0.770 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 107 Average Difference: 0.053 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 94 Average Difference: 0.296 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.704 ppm Count: 89 Average Difference: 0.625 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 98 Average Difference: -0.059 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.763 120.763 120.079 0.684 RESID 2 (L): HA 4.384 4.384 4.283 0.101 RESID 2 (L): CA 53.827 53.827 56.148 -2.321 RESID 2 (L): CB 42.229 42.229 40.535 1.694 RESID 2 (L): H 7.888 7.888 8.540 -0.652 RESID 3 (T): N 118.330 118.330 121.021 -2.691 RESID 3 (T): HA 4.469 4.469 4.622 -0.153 RESID 3 (T): CA 61.391 61.391 60.921 0.470 RESID 3 (T): CB 69.496 69.496 72.631 -3.135 RESID 3 (T): H 7.905 7.905 7.928 -0.023 RESID 4 (T): N 122.024 122.024 118.034 3.990 RESID 4 (T): HA 5.171 5.171 4.512 0.659 RESID 4 (T): CA 61.595 61.595 62.227 -0.632 RESID 4 (T): CB 69.027 69.027 69.796 -0.769 RESID 4 (T): H 8.504 8.504 8.425 0.079 RESID 5 (I): N 122.667 122.667 127.155 -4.488 RESID 5 (I): HA 4.973 4.973 4.345 0.628 RESID 5 (I): CA 57.971 57.971 58.893 -0.922 RESID 5 (I): CB 41.458 41.458 41.775 -0.317 RESID 5 (I): H 8.903 8.903 8.753 0.150 RESID 6 (S): N 123.156 123.156 123.117 0.039 RESID 6 (S): HA 4.785 4.785 4.674 0.111 RESID 6 (S): H 9.138 9.138 8.783 0.355 RESID 7 (P): HA 4.004 4.004 4.574 -0.570 RESID 7 (P): CA 65.510 65.510 64.396 1.114 RESID 7 (P): CB 30.924 30.924 32.073 -1.149 RESID 8 (H): N 114.319 114.319 115.552 -1.233 RESID 8 (H): HA 3.989 3.989 4.538 -0.549 RESID 8 (H): CA 60.050 60.050 58.744 1.306 RESID 8 (H): CB 28.613 28.613 30.358 -1.745 RESID 8 (H): H 8.127 8.127 8.280 -0.153 RESID 9 (D): N 121.300 121.300 118.969 2.331 RESID 9 (D): HA 4.301 4.301 4.613 -0.312 RESID 9 (D): CA 56.455 56.455 55.523 0.932 RESID 9 (D): CB 38.699 38.699 41.537 -2.838 RESID 9 (D): H 7.639 7.639 7.809 -0.170 RESID 10 (A): N 123.991 123.991 123.709 0.282 RESID 10 (A): HA 3.719 3.719 4.020 -0.301 RESID 10 (A): CA 54.331 54.331 55.198 -0.867 RESID 10 (A): CB 17.549 17.549 18.414 -0.865 RESID 10 (A): H 8.820 8.820 8.401 0.419 RESID 11 (Q): N 118.128 118.128 116.571 1.557 RESID 11 (Q): HA 3.933 3.933 4.181 -0.248 RESID 11 (Q): CA 59.389 59.389 58.005 1.384 RESID 11 (Q): CB 27.948 27.948 28.457 -0.510 RESID 11 (Q): H 8.353 8.353 8.423 -0.070 RESID 12 (E): N 119.307 119.307 120.589 -1.282 RESID 12 (E): HA 4.023 4.023 4.257 -0.234 RESID 12 (E): CA 58.476 58.476 58.640 -0.164 RESID 12 (E): CB 28.532 28.532 30.232 -1.700 RESID 12 (E): H 7.197 7.197 7.989 -0.792 RESID 13 (L): N 120.635 120.635 118.941 1.694 RESID 13 (L): HA 3.821 3.821 4.103 -0.282 RESID 13 (L): CA 57.065 57.065 58.174 -1.109 RESID 13 (L): CB 40.890 40.890 41.349 -0.459 RESID 13 (L): H 7.554 7.554 7.591 -0.037 RESID 14 (I): N 123.021 123.021 119.856 3.165 RESID 14 (I): HA 3.827 3.827 3.784 0.043 RESID 14 (I): CA 64.053 64.053 65.162 -1.109 RESID 14 (I): CB 38.115 38.115 37.692 0.423 RESID 14 (I): H 8.710 8.710 7.989 0.721 RESID 15 (A): N 124.504 124.504 120.552 3.952 RESID 15 (A): HA 4.115 4.115 4.136 -0.021 RESID 15 (A): CA 54.257 54.257 54.023 0.234 RESID 15 (A): CB 17.040 17.040 18.430 -1.390 RESID 15 (A): H 7.758 7.758 7.852 -0.094 RESID 16 (R): N 115.990 115.990 116.270 -0.280 RESID 16 (R): HA 4.348 4.348 4.305 0.043 RESID 16 (R): CA 55.416 55.416 56.830 -1.414 RESID 16 (R): CB 29.762 29.762 30.890 -1.128 RESID 16 (R): H 7.252 7.252 7.603 -0.351 RESID 17 (G): N 107.981 107.981 105.534 2.447 RESID 17 (G): CA 44.854 44.854 44.735 0.119 RESID 17 (G): H 7.748 7.748 7.517 0.231 RESID 18 (A): N 123.914 123.914 125.103 -1.189 RESID 18 (A): HA 4.221 4.221 4.239 -0.018 RESID 18 (A): CA 52.270 52.270 53.007 -0.737 RESID 18 (A): CB 18.638 18.638 19.533 -0.895 RESID 18 (A): H 7.940 7.940 7.895 0.045 RESID 19 (K): N 119.436 119.436 122.599 -3.163 RESID 19 (K): HA 4.301 4.301 4.771 -0.470 RESID 19 (K): CA 53.105 53.105 54.661 -1.556 RESID 19 (K): CB 32.856 32.856 36.819 -3.963 RESID 19 (K): H 7.565 7.565 7.785 -0.220 RESID 20 (L): N 127.401 127.401 121.483 5.918 RESID 20 (L): HA 5.042 5.042 5.141 -0.099 RESID 20 (L): CA 52.314 52.314 53.471 -1.157 RESID 20 (L): CB 43.234 43.234 45.435 -2.201 RESID 20 (L): H 8.727 8.727 8.589 0.138 RESID 21 (I): N 128.186 128.186 122.023 6.163 RESID 21 (I): HA 4.547 4.547 4.522 0.025 RESID 21 (I): CA 59.589 59.589 59.886 -0.297 RESID 21 (I): CB 38.545 38.545 42.512 -3.967 RESID 21 (I): H 9.366 9.366 8.434 0.932 RESID 22 (D): N 129.968 129.968 128.601 1.367 RESID 22 (D): HA 3.803 3.803 4.865 -1.062 RESID 22 (D): CA 51.435 51.435 52.808 -1.373 RESID 22 (D): CB 42.062 42.062 40.693 1.369 RESID 22 (D): H 8.583 8.583 8.256 0.327 RESID 23 (I): N 116.266 116.266 121.070 -4.804 RESID 23 (I): HA 5.229 5.229 3.962 1.267 RESID 23 (I): CA 59.374 59.374 60.692 -1.318 RESID 23 (I): CB 37.327 37.327 36.141 1.186 RESID 23 (I): H 7.836 7.836 8.168 -0.332 RESID 24 (R): N 125.001 125.001 119.935 5.066 RESID 24 (R): HA 4.116 4.116 4.520 -0.404 RESID 24 (R): CA 55.943 55.943 54.335 1.608 RESID 24 (R): CB 30.135 30.135 31.530 -1.395 RESID 24 (R): H 8.195 8.195 7.283 0.912 RESID 25 (D): N 112.839 112.839 119.485 -6.646 RESID 25 (D): HA 4.545 4.545 4.452 0.093 RESID 25 (D): CA 53.870 53.870 55.086 -1.216 RESID 25 (D): CB 41.327 41.327 41.278 0.049 RESID 25 (D): H 7.660 7.660 8.315 -0.655 RESID 26 (A): N 122.145 122.145 122.344 -0.199 RESID 26 (A): HA 3.897 3.897 4.275 -0.378 RESID 26 (A): CA 54.958 54.958 53.534 1.424 RESID 26 (A): CB 17.520 17.520 20.504 -2.984 RESID 26 (A): H 8.766 8.766 8.293 0.473 RESID 27 (D): N 115.380 115.380 116.775 -1.395 RESID 27 (D): HA 4.299 4.299 4.659 -0.360 RESID 27 (D): CA 56.451 56.451 54.656 1.795 RESID 27 (D): CB 39.156 39.156 41.331 -2.175 RESID 27 (D): H 8.686 8.686 8.065 0.621 RESID 28 (E): N 120.081 120.081 119.202 0.879 RESID 28 (E): HA 4.086 4.086 4.180 -0.094 RESID 28 (E): CA 58.389 58.389 58.419 -0.030 RESID 28 (E): CB 28.728 28.728 29.928 -1.200 RESID 28 (E): H 7.397 7.397 8.454 -1.057 RESID 29 (Y): N 121.205 121.205 118.061 3.144 RESID 29 (Y): HA 4.083 4.083 4.515 -0.432 RESID 29 (Y): CA 60.378 60.378 58.251 2.127 RESID 29 (Y): CB 38.699 38.699 39.692 -0.993 RESID 29 (Y): H 7.506 7.506 7.654 -0.148 RESID 30 (L): N 118.828 118.828 120.103 -1.275 RESID 30 (L): HA 3.850 3.850 3.916 -0.066 RESID 30 (L): CA 56.348 56.348 55.280 1.068 RESID 30 (L): CB 41.220 41.220 40.864 0.357 RESID 30 (L): H 8.211 8.211 8.034 0.177 RESID 31 (R): N 118.220 118.220 118.673 -0.453 RESID 31 (R): HA 4.101 4.101 4.160 -0.059 RESID 31 (R): CA 58.365 58.365 57.382 0.983 RESID 31 (R): CB 30.074 30.074 31.140 -1.066 RESID 31 (R): H 7.120 7.120 8.256 -1.136 RESID 32 (E): N 117.980 117.980 118.598 -0.618 RESID 32 (E): HA 4.884 4.884 4.325 0.559 RESID 32 (E): CA 55.339 55.339 57.751 -2.412 RESID 32 (E): CB 31.698 31.698 30.635 1.063 RESID 32 (E): H 7.506 7.506 8.311 -0.805 RESID 33 (H): N 118.257 118.257 117.494 0.763 RESID 33 (H): HA 4.643 4.643 4.643 -0.000 RESID 33 (H): CA 53.766 53.766 54.806 -1.040 RESID 33 (H): CB 29.940 29.940 30.764 -0.824 RESID 33 (H): H 8.269 8.269 8.569 -0.300 RESID 34 (I): N 127.809 127.809 125.316 2.493 RESID 34 (I): HA 3.920 3.920 3.960 -0.040 RESID 34 (I): CA 59.648 59.648 60.957 -1.309 RESID 34 (I): CB 37.959 37.959 38.831 -0.872 RESID 34 (I): H 9.989 9.989 8.489 1.500 RESID 35 (P): HA 4.198 4.198 4.215 -0.017 RESID 36 (E): N 114.414 114.414 117.065 -2.651 RESID 36 (E): HA 4.082 4.082 4.282 -0.200 RESID 36 (E): CA 57.861 57.861 56.678 1.183 RESID 36 (E): CB 28.109 28.109 30.017 -1.908 RESID 36 (E): H 8.557 8.557 7.291 1.266 RESID 37 (A): N 122.882 122.882 123.630 -0.748 RESID 37 (A): HA 4.439 4.439 4.580 -0.141 RESID 37 (A): CA 52.005 52.005 51.607 0.398 RESID 37 (A): CB 20.438 20.438 22.174 -1.736 RESID 37 (A): H 8.096 8.096 8.099 -0.003 RESID 38 (D): N 124.471 124.471 119.421 5.050 RESID 38 (D): HA 4.844 4.844 4.851 -0.007 RESID 38 (D): CA 52.614 52.614 54.158 -1.544 RESID 38 (D): CB 44.407 44.407 44.150 0.257 RESID 38 (D): H 9.004 9.004 9.244 -0.240 RESID 39 (L): N 123.936 123.936 125.404 -1.468 RESID 39 (L): HA 4.328 4.328 4.054 0.274 RESID 39 (L): CA 54.037 54.037 56.107 -2.070 RESID 39 (L): CB 41.220 41.220 42.227 -1.008 RESID 39 (L): H 8.125 8.125 8.713 -0.588 RESID 40 (A): N 131.297 131.297 128.005 3.292 RESID 40 (A): HA 4.408 4.408 4.632 -0.224 RESID 40 (A): CA 48.784 48.784 50.407 -1.623 RESID 40 (A): CB 17.979 17.979 19.249 -1.270 RESID 40 (A): H 8.654 8.654 8.100 0.554 RESID 41 (P): HA 4.101 4.101 4.548 -0.447 RESID 41 (P): CA 61.391 61.391 62.067 -0.676 RESID 41 (P): CB 32.097 32.097 32.655 -0.558 RESID 42 (L): N 125.312 125.312 120.174 5.138 RESID 42 (L): HA 3.871 3.871 3.798 0.073 RESID 42 (L): CA 57.861 57.861 58.724 -0.863 RESID 42 (L): CB 40.941 40.941 41.556 -0.615 RESID 42 (L): H 8.285 8.285 8.635 -0.350 RESID 43 (S): N 110.669 110.669 113.507 -2.838 RESID 43 (S): HA 4.106 4.106 4.048 0.058 RESID 43 (S): CA 60.497 60.497 61.460 -0.963 RESID 43 (S): CB 61.391 61.391 62.506 -1.115 RESID 43 (S): H 8.453 8.453 8.312 0.141 RESID 44 (V): N 123.933 123.933 123.292 0.641 RESID 44 (V): HA 3.821 3.821 3.785 0.036 RESID 44 (V): CA 64.752 64.752 66.197 -1.445 RESID 44 (V): CB 31.135 31.135 31.738 -0.603 RESID 44 (V): H 7.156 7.156 7.609 -0.453 RESID 45 (L): N 121.150 121.150 119.295 1.855 RESID 45 (L): HA 3.767 3.767 4.023 -0.256 RESID 45 (L): CA 56.599 56.599 57.701 -1.102 RESID 45 (L): CB 40.890 40.890 41.267 -0.376 RESID 45 (L): H 7.997 7.997 8.914 -0.917 RESID 46 (E): N 116.256 116.256 118.905 -2.649 RESID 46 (E): HA 3.678 3.678 4.246 -0.568 RESID 46 (E): CA 58.365 58.365 58.205 0.160 RESID 46 (E): CB 29.622 29.622 29.964 -0.342 RESID 46 (E): H 8.501 8.501 8.182 0.319 RESID 47 (Q): N 117.261 117.261 118.132 -0.871 RESID 47 (Q): HA 4.216 4.216 4.135 0.081 RESID 47 (Q): CA 56.852 56.852 58.186 -1.334 RESID 47 (Q): CB 29.119 29.119 29.188 -0.069 RESID 47 (Q): H 7.407 7.407 8.514 -1.107 RESID 48 (S): N 111.890 111.890 112.566 -0.676 RESID 48 (S): HA 4.641 4.641 4.449 0.192 RESID 48 (S): CA 57.956 57.956 58.373 -0.417 RESID 48 (S): CB 63.912 63.912 64.806 -0.894 RESID 48 (S): H 8.566 8.566 7.995 0.571 RESID 49 (G): N 111.545 111.545 109.197 2.348 RESID 49 (G): CA 43.894 43.894 44.469 -0.575 RESID 49 (G): H 7.836 7.836 7.896 -0.060 RESID 50 (L): N 121.541 121.541 122.187 -0.646 RESID 50 (L): HA 4.239 4.239 4.267 -0.028 RESID 50 (L): CA 51.985 51.985 53.657 -1.672 RESID 50 (L): CB 42.648 42.648 42.441 0.206 RESID 50 (L): H 8.564 8.564 8.458 0.106 RESID 51 (P): HA 4.243 4.243 4.555 -0.312 RESID 51 (P): CB 31.639 31.639 30.283 1.356 RESID 52 (A): N 127.008 127.008 126.423 0.585 RESID 52 (A): HA 3.790 3.790 3.966 -0.176 RESID 52 (A): CA 54.835 54.835 54.948 -0.113 RESID 52 (A): CB 17.715 17.715 18.653 -0.938 RESID 52 (A): H 8.564 8.564 8.196 0.368 RESID 53 (K): N 114.535 114.535 115.897 -1.362 RESID 53 (K): HA 4.106 4.106 4.118 -0.012 RESID 53 (K): CA 56.852 56.852 58.159 -1.307 RESID 53 (K): CB 31.386 31.386 32.054 -0.669 RESID 53 (K): H 8.364 8.364 8.349 0.015 RESID 54 (L): N 118.515 118.515 117.406 1.109 RESID 54 (L): HA 4.247 4.247 4.685 -0.438 RESID 54 (L): CA 53.338 53.338 53.942 -0.604 RESID 54 (L): CB 40.890 40.890 41.685 -0.795 RESID 54 (L): H 7.745 7.745 8.077 -0.332 RESID 55 (R): N 117.612 117.612 119.877 -2.265 RESID 55 (R): HA 3.927 3.927 4.578 -0.651 RESID 55 (R): CA 56.832 56.832 54.848 1.984 RESID 55 (R): CB 28.610 28.610 33.287 -4.677 RESID 55 (R): H 6.938 6.938 7.389 -0.451 RESID 56 (H): N 123.269 123.269 118.047 5.222 RESID 56 (H): HA 4.614 4.614 4.807 -0.193 RESID 56 (H): CA 54.835 54.835 55.571 -0.736 RESID 56 (H): CB 32.648 32.648 33.134 -0.486 RESID 56 (H): H 7.237 7.237 8.462 -1.225 RESID 57 (E): N 120.895 120.895 119.508 1.387 RESID 57 (E): HA 3.976 3.976 4.136 -0.160 RESID 57 (E): CA 58.871 58.871 58.511 0.360 RESID 57 (E): CB 29.158 29.158 30.216 -1.058 RESID 57 (E): H 7.625 7.625 8.887 -1.262 RESID 58 (Q): N 118.485 118.485 109.987 8.498 RESID 58 (Q): HA 5.425 5.425 5.136 0.289 RESID 58 (Q): CA 54.910 54.910 54.689 0.221 RESID 58 (Q): CB 32.285 32.285 32.397 -0.112 RESID 58 (Q): H 8.335 8.335 7.526 0.809 RESID 59 (I): N 123.505 123.505 120.794 2.711 RESID 59 (I): HA 4.492 4.492 5.207 -0.715 RESID 59 (I): CA 58.869 58.869 58.592 0.277 RESID 59 (I): CB 42.332 42.332 42.368 -0.036 RESID 59 (I): H 8.704 8.704 8.530 0.174 RESID 60 (I): N 126.464 126.464 122.957 3.507 RESID 60 (I): HA 4.954 4.954 4.395 0.559 RESID 60 (I): CA 57.357 57.357 60.049 -2.692 RESID 60 (I): CB 39.131 39.131 40.042 -0.911 RESID 60 (I): H 9.006 9.006 8.131 0.875 RESID 61 (F): N 124.441 124.441 122.967 1.474 RESID 61 (F): HA 5.795 5.795 5.163 0.632 RESID 61 (F): CA 56.131 56.131 55.638 0.493 RESID 61 (F): CB 42.879 42.879 41.099 1.780 RESID 61 (F): H 8.938 8.938 7.461 1.477 RESID 62 (H): N 117.494 117.494 118.097 -0.603 RESID 62 (H): HA 5.928 5.928 5.046 0.882 RESID 62 (H): CA 53.322 53.322 56.062 -2.740 RESID 62 (H): CB 35.673 35.673 33.614 2.059 RESID 62 (H): H 9.230 9.230 8.617 0.613 RESID 63 (C): N 120.220 120.220 122.531 -2.311 RESID 63 (C): HA 5.033 5.033 4.297 0.736 RESID 63 (C): CA 56.131 56.131 58.960 -2.829 RESID 63 (C): CB 28.109 28.109 29.710 -1.601 RESID 63 (C): H 8.131 8.131 8.516 -0.385 RESID 65 (A): N 119.272 119.272 120.148 -0.876 RESID 65 (A): HA 5.063 5.063 4.616 0.447 RESID 65 (A): CA 49.793 49.793 51.546 -1.753 RESID 65 (A): CB 19.775 19.775 18.276 1.499 RESID 65 (A): H 8.967 8.967 8.118 0.849 RESID 66 (G): N 113.296 113.296 109.093 4.203 RESID 66 (G): CA 44.934 44.934 45.374 -0.440 RESID 66 (G): H 8.778 8.778 7.969 0.809 RESID 67 (K): N 121.300 121.300 117.295 4.005 RESID 67 (K): HA 4.211 4.211 4.680 -0.469 RESID 67 (K): H 8.111 8.111 8.072 0.039 RESID 68 (R): N 126.092 126.092 120.793 5.299 RESID 68 (R): H 9.067 9.067 8.747 0.320 RESID 69 (T): N 117.153 117.153 115.645 1.508 RESID 69 (T): HA 3.576 3.576 4.338 -0.762 RESID 69 (T): CA 65.397 65.397 62.872 2.525 RESID 69 (T): CB 66.938 66.938 69.135 -2.197 RESID 69 (T): H 10.233 10.233 8.037 2.196 RESID 70 (S): N 113.686 113.686 116.032 -2.346 RESID 70 (S): HA 4.091 4.091 4.424 -0.333 RESID 70 (S): CA 61.391 61.391 59.711 1.681 RESID 70 (S): CB 65.425 65.425 62.950 2.475 RESID 70 (S): H 7.322 7.322 8.345 -1.023 RESID 71 (N): N 118.257 118.257 119.267 -1.010 RESID 71 (N): HA 4.177 4.177 4.536 -0.359 RESID 71 (N): CA 54.736 54.736 55.289 -0.553 RESID 71 (N): CB 38.391 38.391 38.618 -0.227 RESID 71 (N): H 7.863 7.863 8.660 -0.797 RESID 72 (N): N 115.529 115.529 115.265 0.264 RESID 72 (N): HA 5.127 5.127 4.910 0.217 RESID 72 (N): CA 52.173 52.173 53.200 -1.027 RESID 72 (N): CB 39.165 39.165 39.184 -0.018 RESID 72 (N): H 7.238 7.238 7.751 -0.513 RESID 73 (A): N 125.388 125.388 122.815 2.573 RESID 73 (A): HA 3.639 3.639 4.304 -0.665 RESID 73 (A): CA 56.133 56.133 54.115 2.018 RESID 73 (A): CB 18.528 18.528 19.345 -0.817 RESID 73 (A): H 7.081 7.081 7.391 -0.310 RESID 74 (D): N 115.501 115.501 120.308 -4.807 RESID 74 (D): HA 4.135 4.135 4.387 -0.252 RESID 74 (D): CA 55.891 55.891 57.396 -1.505 RESID 74 (D): CB 38.699 38.699 40.593 -1.894 RESID 74 (D): H 8.346 8.346 8.593 -0.247 RESID 75 (K): N 122.469 122.469 119.150 3.319 RESID 75 (K): HA 4.024 4.024 4.070 -0.046 RESID 75 (K): CA 57.861 57.861 58.883 -1.022 RESID 75 (K): CB 31.660 31.660 32.090 -0.430 RESID 75 (K): H 7.583 7.583 8.296 -0.713 RESID 76 (L): N 119.196 119.196 119.339 -0.143 RESID 76 (L): HA 3.570 3.570 4.042 -0.472 RESID 76 (L): CA 56.852 56.852 57.724 -0.872 RESID 76 (L): CB 39.245 39.245 41.783 -2.538 RESID 76 (L): H 8.069 8.069 7.596 0.473 RESID 77 (A): N 120.302 120.302 119.916 0.386 RESID 77 (A): HA 3.985 3.985 3.970 0.015 RESID 77 (A): CA 53.794 53.794 54.443 -0.649 RESID 77 (A): CB 17.353 17.353 18.518 -1.165 RESID 77 (A): H 8.063 8.063 8.472 -0.409 RESID 78 (A): N 119.602 119.602 118.214 1.388 RESID 78 (A): HA 4.138 4.138 4.289 -0.151 RESID 78 (A): CA 54.049 54.049 53.042 1.007 RESID 78 (A): CB 17.520 17.520 19.695 -2.175 RESID 78 (A): H 7.274 7.274 7.484 -0.210 RESID 79 (I): N 118.809 118.809 119.816 -1.007 RESID 79 (I): HA 3.798 3.798 3.789 0.009 RESID 79 (I): CA 63.354 63.354 63.621 -0.267 RESID 79 (I): CB 38.422 38.422 38.401 0.021 RESID 79 (I): H 8.170 8.170 8.325 -0.155 RESID 80 (A): N 118.736 118.736 118.639 0.097 RESID 80 (A): HA 4.412 4.412 4.628 -0.216 RESID 80 (A): CA 50.801 50.801 50.447 0.354 RESID 80 (A): CB 19.537 19.537 18.852 0.685 RESID 80 (A): H 7.857 7.857 7.523 0.334 RESID 81 (A): N 124.485 124.485 122.715 1.770 RESID 81 (A): HA 4.353 4.353 5.117 -0.764 RESID 81 (A): CA 51.305 51.305 49.161 2.144 RESID 81 (A): CB 16.511 16.511 18.815 -2.304 RESID 81 (A): H 7.191 7.191 7.560 -0.369 RESID 82 (P): CA 62.903 62.903 62.933 -0.030 RESID 83 (A): N 128.367 128.367 122.124 6.243 RESID 83 (A): HA 4.058 4.058 4.054 0.004 RESID 83 (A): CA 52.314 52.314 52.515 -0.201 RESID 83 (A): CB 19.001 19.001 19.390 -0.389 RESID 83 (A): H 8.472 8.472 7.652 0.820 RESID 84 (E): N 122.108 122.108 122.581 -0.473 RESID 84 (E): HA 4.164 4.164 4.175 -0.011 RESID 84 (E): CA 55.937 55.937 56.480 -0.543 RESID 84 (E): CB 30.213 30.213 29.670 0.543 RESID 84 (E): H 8.106 8.106 8.526 -0.420 RESID 85 (I): N 122.808 122.808 122.667 0.141 RESID 85 (I): HA 5.211 5.211 4.628 0.583 RESID 85 (I): CA 58.365 58.365 59.173 -0.808 RESID 85 (I): CB 39.707 39.707 40.642 -0.935 RESID 85 (I): H 7.850 7.850 7.889 -0.039 RESID 86 (F): N 122.937 122.937 117.544 5.393 RESID 86 (F): HA 5.388 5.388 4.706 0.682 RESID 86 (F): CA 54.509 54.509 56.762 -2.253 RESID 86 (F): CB 42.878 42.878 42.750 0.128 RESID 86 (F): H 9.004 9.004 7.618 1.386 RESID 87 (L): N 120.712 120.712 118.463 2.249 RESID 87 (L): HA 5.295 5.295 4.932 0.363 RESID 87 (L): CA 51.810 51.810 53.435 -1.625 RESID 87 (L): CB 42.059 42.059 45.353 -3.295 RESID 87 (L): H 8.785 8.785 8.942 -0.157 RESID 88 (L): N 124.779 124.779 122.547 2.232 RESID 88 (L): HA 4.434 4.434 4.921 -0.487 RESID 88 (L): CA 54.331 54.331 53.318 1.013 RESID 88 (L): CB 42.648 42.648 44.351 -1.703 RESID 88 (L): H 8.243 8.243 8.144 0.099 RESID 89 (E): N 112.478 112.478 127.184 -14.706 RESID 89 (E): HA 3.881 3.881 3.932 -0.051 RESID 89 (E): H 9.343 9.343 7.997 1.346 RESID 90 (D): N 120.709 120.709 121.203 -0.494 RESID 90 (D): HA 4.168 4.168 4.165 0.003 RESID 90 (D): H 9.062 9.062 7.932 1.130 RESID 91 (G): N 105.049 105.049 109.032 -3.983 RESID 91 (G): CA 46.263 46.263 46.171 0.092 RESID 91 (G): H 7.848 7.848 8.701 -0.853 RESID 92 (I): N 122.127 122.127 122.830 -0.703 RESID 92 (I): HA 3.811 3.811 3.832 -0.021 RESID 92 (I): CA 62.656 62.656 64.009 -1.353 RESID 92 (I): CB 37.243 37.243 37.811 -0.568 RESID 92 (I): H 8.077 8.077 7.724 0.353 RESID 93 (D): N 127.038 127.038 118.219 8.819 RESID 93 (D): HA 4.452 4.452 4.290 0.162 RESID 93 (D): CA 57.357 57.357 56.926 0.431 RESID 93 (D): CB 38.194 38.194 40.313 -2.119 RESID 93 (D): H 9.094 9.094 8.422 0.672 RESID 94 (G): N 111.411 111.411 107.019 4.392 RESID 94 (G): CA 44.750 44.750 46.438 -1.688 RESID 94 (G): H 8.047 8.047 8.291 -0.244 RESID 95 (W): N 127.574 127.574 123.977 3.597 RESID 95 (W): HA 3.738 3.738 4.284 -0.546 RESID 95 (W): CA 60.852 60.852 58.365 2.487 RESID 95 (W): CB 28.613 28.613 29.356 -0.743 RESID 95 (W): H 7.918 7.918 8.020 -0.102 RESID 96 (K): N 117.374 117.374 119.145 -1.771 RESID 96 (K): HA 4.079 4.079 4.142 -0.063 RESID 96 (K): CA 59.091 59.091 56.709 2.382 RESID 96 (K): H 8.625 8.625 8.278 0.347 RESID 97 (K): N 123.490 123.490 120.838 2.652 RESID 97 (K): HA 4.021 4.021 4.082 -0.061 RESID 97 (K): CB 31.542 31.542 32.406 -0.864 RESID 97 (K): H 8.233 8.233 8.339 -0.106 RESID 98 (A): N 120.321 120.321 118.818 1.503 RESID 98 (A): HA 4.248 4.248 4.548 -0.300 RESID 98 (A): CA 51.305 51.305 51.028 0.277 RESID 98 (A): CB 17.744 17.744 18.824 -1.080 RESID 98 (A): H 7.480 7.480 7.090 0.390 RESID 99 (G): N 106.984 106.984 109.125 -2.141 RESID 99 (G): CA 44.246 44.246 46.075 -1.829 RESID 99 (G): H 7.867 7.867 8.096 -0.229 RESID 100 (L): N 122.993 122.993 120.600 2.393 RESID 100 (L): HA 4.277 4.277 4.376 -0.099 RESID 100 (L): CA 52.314 52.314 50.750 1.564 RESID 100 (L): CB 36.786 36.786 41.500 -4.714 RESID 100 (L): H 6.958 6.958 7.043 -0.085 RESID 101 (P): HA 4.492 4.492 4.543 -0.051 RESID 101 (P): CB 32.097 32.097 32.027 0.070 RESID 102 (V): N 111.514 111.514 116.964 -5.450 RESID 102 (V): HA 4.367 4.367 4.353 0.014 RESID 102 (V): CA 58.869 58.869 61.523 -2.655 RESID 102 (V): CB 35.351 35.351 32.429 2.922 RESID 102 (V): H 7.988 7.988 8.356 -0.368 RESID 103 (A): N 126.676 126.676 123.061 3.615 RESID 103 (A): HA 4.524 4.524 4.320 0.204 RESID 103 (A): CA 49.793 49.793 52.335 -2.542 RESID 103 (A): CB 18.600 18.600 16.811 1.790 RESID 103 (A): H 8.919 8.919 8.304 0.615 RESID 104 (V): N 121.148 121.148 121.204 -0.056 RESID 104 (V): HA 4.475 4.475 4.275 0.200 RESID 104 (V): CA 59.374 59.374 61.647 -2.273 RESID 104 (V): CB 33.884 33.884 33.514 0.370 RESID 104 (V): H 8.241 8.241 7.643 0.598 RESID 105 (N): N 123.816 123.816 118.959 4.857 RESID 105 (N): HA 4.674 4.674 4.567 0.107 RESID 105 (N): CA 53.200 53.200 53.510 -0.310 RESID 105 (N): CB 37.959 37.959 38.521 -0.562 RESID 105 (N): H 8.150 8.150 8.312 -0.162 RESID 106 (K): N 123.804 123.804 119.707 4.097 RESID 106 (K): H 8.340 8.340 8.510 -0.170 N HA C CA CB H RESID 3 (T): -2.691 -0.153 ----- 0.470 -3.135 -0.023 RESID 4 (T): 3.990 0.659 ----- -0.632 -0.769 0.079 RESID 5 (I): -4.488 0.628 ----- -0.922 -0.317 0.150 RESID 6 (S): 0.039 0.111 ----- ----- ----- 0.355 RESID 7 (P): ----- -0.570 ----- 1.114 -1.149 ----- RESID 8 (H): -1.233 -0.549 ----- 1.306 -1.745 -0.153 RESID 9 (D): 2.331 -0.312 ----- 0.932 -2.838 -0.170 RESID 10 (A): 0.282 -0.301 ----- -0.867 -0.865 0.419 RESID 11 (Q): 1.557 -0.248 ----- 1.384 -0.510 -0.070 RESID 12 (E): -1.282 -0.234 ----- -0.164 -1.700 -0.792 RESID 13 (L): 1.694 -0.282 ----- -1.109 -0.459 -0.037 RESID 14 (I): 3.165 0.043 ----- -1.109 0.423 0.721 RESID 15 (A): 3.952 -0.021 ----- 0.234 -1.390 -0.094 RESID 16 (R): -0.280 0.043 ----- -1.414 -1.128 -0.351 RESID 17 (G): 2.447 ----- ----- 0.119 ----- 0.231 RESID 18 (A): -1.189 -0.018 ----- -0.737 -0.895 0.045 RESID 19 (K): -3.163 -0.470 ----- -1.556 -3.963 -0.220 RESID 20 (L): 5.918 -0.099 ----- -1.157 -2.201 0.138 RESID 21 (I): 6.163 0.025 ----- -0.297 -3.967 0.932 RESID 22 (D): 1.367 -1.062 ----- -1.373 1.369 0.327 RESID 23 (I): -4.804 1.267 ----- -1.318 1.186 -0.332 RESID 24 (R): 5.066 -0.404 ----- 1.608 -1.395 0.912 RESID 25 (D): -6.646 0.093 ----- -1.216 0.049 -0.655 RESID 26 (A): -0.199 -0.378 ----- 1.424 -2.984 0.473 RESID 27 (D): -1.395 -0.360 ----- 1.795 -2.175 0.621 RESID 28 (E): 0.879 -0.094 ----- -0.030 -1.200 -1.057 RESID 29 (Y): 3.144 -0.432 ----- 2.127 -0.993 -0.148 RESID 30 (L): -1.275 -0.066 ----- 1.068 0.357 0.177 RESID 31 (R): -0.453 -0.059 ----- 0.983 -1.066 -1.136 RESID 32 (E): -0.618 0.559 ----- -2.412 1.063 -0.805 RESID 33 (H): 0.763 -0.000 ----- -1.040 -0.824 -0.300 RESID 34 (I): 2.493 -0.040 ----- -1.309 -0.872 1.500 RESID 35 (P): ----- -0.017 ----- ----- ----- ----- RESID 36 (E): -2.651 -0.200 ----- 1.183 -1.908 1.266 RESID 37 (A): -0.748 -0.141 ----- 0.398 -1.736 -0.003 RESID 38 (D): 5.050 -0.007 ----- -1.544 0.257 -0.240 RESID 39 (L): -1.468 0.274 ----- -2.070 -1.008 -0.588 RESID 40 (A): 3.292 -0.224 ----- -1.623 -1.270 0.554 RESID 41 (P): ----- -0.447 ----- -0.676 -0.558 ----- RESID 42 (L): 5.138 0.073 ----- -0.863 -0.615 -0.350 RESID 43 (S): -2.838 0.058 ----- -0.963 -1.115 0.141 RESID 44 (V): 0.641 0.036 ----- -1.445 -0.603 -0.453 RESID 45 (L): 1.855 -0.256 ----- -1.102 -0.376 -0.917 RESID 46 (E): -2.649 -0.568 ----- 0.160 -0.342 0.319 RESID 47 (Q): -0.871 0.081 ----- -1.334 -0.069 -1.107 RESID 48 (S): -0.676 0.192 ----- -0.417 -0.894 0.571 RESID 49 (G): 2.348 ----- ----- -0.575 ----- -0.060 RESID 50 (L): -0.646 -0.028 ----- -1.672 0.206 0.106 RESID 51 (P): ----- -0.312 ----- ----- 1.356 ----- RESID 52 (A): 0.585 -0.176 ----- -0.113 -0.938 0.368 RESID 53 (K): -1.362 -0.012 ----- -1.307 -0.669 0.015 RESID 54 (L): 1.109 -0.438 ----- -0.604 -0.795 -0.332 RESID 55 (R): -2.265 -0.651 ----- 1.984 -4.677 -0.451 RESID 56 (H): 5.222 -0.193 ----- -0.736 -0.486 -1.225 RESID 57 (E): 1.387 -0.160 ----- 0.360 -1.058 -1.262 RESID 58 (Q): 8.498 0.289 ----- 0.221 -0.112 0.809 RESID 59 (I): 2.711 -0.715 ----- 0.277 -0.036 0.174 RESID 60 (I): 3.507 0.559 ----- -2.692 -0.911 0.875 RESID 61 (F): 1.474 0.632 ----- 0.493 1.780 1.477 RESID 62 (H): -0.603 0.882 ----- -2.740 2.059 0.613 RESID 63 (C): -2.311 0.736 ----- -2.829 -1.601 -0.385 RESID 65 (A): -0.876 0.447 ----- -1.753 1.499 0.849 RESID 66 (G): 4.203 ----- ----- -0.440 ----- 0.809 RESID 67 (K): 4.005 -0.469 ----- ----- ----- 0.039 RESID 68 (R): 5.299 ----- ----- ----- ----- 0.320 RESID 69 (T): 1.508 -0.762 ----- 2.525 -2.197 2.196 RESID 70 (S): -2.346 -0.333 ----- 1.681 2.475 -1.023 RESID 71 (N): -1.010 -0.359 ----- -0.553 -0.227 -0.797 RESID 72 (N): 0.264 0.217 ----- -1.027 -0.018 -0.513 RESID 73 (A): 2.573 -0.665 ----- 2.018 -0.817 -0.310 RESID 74 (D): -4.807 -0.252 ----- -1.505 -1.894 -0.247 RESID 75 (K): 3.319 -0.046 ----- -1.022 -0.430 -0.713 RESID 76 (L): -0.143 -0.472 ----- -0.872 -2.538 0.473 RESID 77 (A): 0.386 0.015 ----- -0.649 -1.165 -0.409 RESID 78 (A): 1.388 -0.151 ----- 1.007 -2.175 -0.210 RESID 79 (I): -1.007 0.009 ----- -0.267 0.021 -0.155 RESID 80 (A): 0.097 -0.216 ----- 0.354 0.685 0.334 RESID 81 (A): 1.770 -0.764 ----- 2.144 -2.304 -0.369 RESID 82 (P): ----- ----- ----- -0.030 ----- ----- RESID 83 (A): 6.243 0.004 ----- -0.201 -0.389 0.820 RESID 84 (E): -0.473 -0.011 ----- -0.543 0.543 -0.420 RESID 85 (I): 0.141 0.583 ----- -0.808 -0.935 -0.039 RESID 86 (F): 5.393 0.682 ----- -2.253 0.128 1.386 RESID 87 (L): 2.249 0.363 ----- -1.625 -3.295 -0.157 RESID 88 (L): 2.232 -0.487 ----- 1.013 -1.703 0.099 RESID 89 (E): -14.706 -0.051 ----- ----- ----- 1.346 RESID 90 (D): -0.494 0.003 ----- ----- ----- 1.130 RESID 91 (G): -3.983 ----- ----- 0.092 ----- -0.853 RESID 92 (I): -0.703 -0.021 ----- -1.353 -0.568 0.353 RESID 93 (D): 8.819 0.162 ----- 0.431 -2.119 0.672 RESID 94 (G): 4.392 ----- ----- -1.688 ----- -0.244 RESID 95 (W): 3.597 -0.546 ----- 2.487 -0.743 -0.102 RESID 96 (K): -1.771 -0.063 ----- 2.382 ----- 0.347 RESID 97 (K): 2.652 -0.061 ----- ----- -0.864 -0.106 RESID 98 (A): 1.503 -0.300 ----- 0.277 -1.080 0.390 RESID 99 (G): -2.141 ----- ----- -1.829 ----- -0.229 RESID 100 (L): 2.393 -0.099 ----- 1.564 -4.714 -0.085 RESID 101 (P): ----- -0.051 ----- ----- 0.070 ----- RESID 102 (V): -5.450 0.014 ----- -2.655 2.922 -0.368 RESID 103 (A): 3.615 0.204 ----- -2.542 1.790 0.615 RESID 104 (V): -0.056 0.200 ----- -2.273 0.370 0.598 RESID 105 (N): 4.857 0.107 ----- -0.310 -0.562 -0.162 RESID 106 (K): 4.097 ----- ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 98 Average Difference: -0.785 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 107 Average Difference: 0.050 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 94 Average Difference: 0.371 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 89 Average Difference: 0.772 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 98 Average Difference: -0.052 +/- 0.653 ppm