For BMRB entry 18443: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.465 -0.415 RESID 2 (S): CA 57.351 57.351 58.590 -1.239 RESID 2 (S): CB 63.259 63.259 63.399 -0.140 RESID 3 (L): HA 4.302 4.302 4.656 -0.354 RESID 3 (L): C 175.706 175.706 176.936 -1.230 RESID 3 (L): CA 55.286 55.286 54.991 0.295 RESID 3 (L): CB 42.920 42.920 43.213 -0.293 RESID 4 (R): N 127.222 127.222 123.662 3.560 RESID 4 (R): HA 4.318 4.318 4.308 0.010 RESID 4 (R): C 173.862 173.862 174.684 -0.822 RESID 4 (R): CA 54.980 54.980 53.907 1.073 RESID 4 (R): CB 31.326 31.326 28.761 2.565 RESID 4 (R): H 8.502 8.502 8.117 0.385 RESID 5 (W): N 123.052 123.052 125.424 -2.372 RESID 5 (W): HA 5.000 5.000 5.099 -0.099 RESID 5 (W): C 176.309 176.309 175.995 0.314 RESID 5 (W): CA 54.681 54.681 56.020 -1.339 RESID 5 (W): CB 30.890 30.890 29.556 1.334 RESID 5 (W): H 8.184 8.184 8.124 0.060 RESID 6 (Y): N 120.957 120.957 124.297 -3.340 RESID 6 (Y): HA 4.979 4.979 4.978 0.001 RESID 6 (Y): CA 57.184 57.184 55.849 1.335 RESID 6 (Y): CB 41.337 41.337 39.450 1.887 RESID 6 (Y): H 8.818 8.818 9.347 -0.529 RESID 7 (P): HA 4.910 4.910 4.673 0.237 RESID 7 (P): C 177.869 177.869 177.563 0.306 RESID 7 (P): CA 62.578 62.578 62.518 0.060 RESID 7 (P): CB 32.945 32.945 32.684 0.261 RESID 8 (Y): N 122.256 122.256 123.533 -1.277 RESID 8 (Y): HA 4.043 4.043 4.078 -0.035 RESID 8 (Y): CA 64.075 64.075 64.327 -0.252 RESID 8 (Y): CB 36.854 36.854 36.173 0.681 RESID 8 (Y): H 9.408 9.408 9.219 0.189 RESID 9 (P): HA 4.042 4.042 4.119 -0.077 RESID 9 (P): C 180.472 180.472 179.053 1.419 RESID 9 (P): CA 66.386 66.386 66.215 0.172 RESID 9 (P): CB 30.526 30.526 31.089 -0.563 RESID 10 (E): N 118.047 118.047 118.162 -0.115 RESID 10 (E): HA 4.054 4.054 4.061 -0.007 RESID 10 (E): C 178.293 178.293 178.266 0.027 RESID 10 (E): CA 59.030 59.030 58.863 0.167 RESID 10 (E): CB 30.309 30.309 29.032 1.277 RESID 10 (E): H 7.093 7.093 7.835 -0.742 RESID 11 (A): N 121.740 121.740 122.634 -0.894 RESID 11 (A): HA 3.621 3.621 4.027 -0.406 RESID 11 (A): C 178.890 178.890 179.916 -1.026 RESID 11 (A): CA 54.519 54.519 55.352 -0.833 RESID 11 (A): CB 19.045 19.045 18.379 0.666 RESID 11 (A): H 8.447 8.447 8.646 -0.199 RESID 12 (L): N 115.622 115.622 118.619 -2.997 RESID 12 (L): HA 3.451 3.451 3.826 -0.375 RESID 12 (L): C 179.331 179.331 178.979 0.352 RESID 12 (L): CA 58.523 58.523 57.858 0.665 RESID 12 (L): CB 40.445 40.445 40.986 -0.541 RESID 12 (L): H 7.354 7.354 7.612 -0.258 RESID 13 (A): N 120.240 120.240 122.782 -2.542 RESID 13 (A): HA 4.175 4.175 4.173 0.002 RESID 13 (A): C 181.630 181.630 179.744 1.886 RESID 13 (A): CA 55.325 55.325 55.179 0.146 RESID 13 (A): CB 18.155 18.155 18.246 -0.091 RESID 13 (A): H 7.201 7.201 7.610 -0.409 RESID 14 (L): N 120.757 120.757 120.729 0.028 RESID 14 (L): HA 4.087 4.087 4.207 -0.120 RESID 14 (L): C 179.635 179.635 179.154 0.481 RESID 14 (L): CA 57.688 57.688 58.216 -0.528 RESID 14 (L): CB 42.792 42.792 41.753 1.039 RESID 14 (L): H 8.202 8.202 8.741 -0.539 RESID 15 (A): N 121.483 121.483 120.014 1.469 RESID 15 (A): HA 3.874 3.874 4.002 -0.128 RESID 15 (A): C 180.839 180.839 179.846 0.993 RESID 15 (A): CA 56.248 56.248 55.379 0.869 RESID 15 (A): CB 19.636 19.636 18.269 1.367 RESID 15 (A): H 8.594 8.594 7.851 0.743 RESID 16 (Q): N 117.131 117.131 120.637 -3.506 RESID 16 (Q): HA 3.969 3.969 4.077 -0.108 RESID 16 (Q): C 178.701 178.701 178.329 0.372 RESID 16 (Q): CA 59.153 59.153 58.344 0.809 RESID 16 (Q): CB 28.879 28.879 28.624 0.255 RESID 16 (Q): H 8.609 8.609 8.336 0.273 RESID 17 (A): N 120.088 120.088 120.564 -0.476 RESID 17 (A): HA 4.119 4.119 4.248 -0.129 RESID 17 (A): C 179.305 179.305 178.263 1.042 RESID 17 (A): CA 54.619 54.619 53.868 0.751 RESID 17 (A): CB 18.263 18.263 18.934 -0.671 RESID 17 (A): H 7.635 7.635 8.351 -0.716 RESID 18 (H): N 111.636 111.636 113.617 -1.981 RESID 18 (H): HA 4.812 4.812 4.709 0.103 RESID 18 (H): C 175.021 175.021 175.326 -0.305 RESID 18 (H): CA 55.537 55.537 55.664 -0.127 RESID 18 (H): CB 31.211 31.211 30.982 0.229 RESID 18 (H): H 7.728 7.728 7.682 0.046 RESID 19 (G): N 111.899 111.899 109.293 2.606 RESID 19 (G): C 175.071 175.071 174.236 0.835 RESID 19 (G): CA 47.655 47.655 46.020 1.635 RESID 19 (G): H 7.886 7.886 8.027 -0.141 RESID 20 (R): N 118.442 118.442 118.534 -0.092 RESID 20 (R): HA 4.611 4.611 4.559 0.053 RESID 20 (R): C 174.586 174.586 175.317 -0.731 RESID 20 (R): CA 54.512 54.512 53.859 0.653 RESID 20 (R): CB 34.275 34.275 32.391 1.884 RESID 20 (R): H 8.239 8.239 8.199 0.040 RESID 21 (M): N 115.457 115.457 117.573 -2.116 RESID 21 (M): HA 4.870 4.870 4.668 0.203 RESID 21 (M): C 175.707 175.707 174.775 0.932 RESID 21 (M): CA 56.111 56.111 54.803 1.308 RESID 21 (M): CB 35.717 35.717 35.873 -0.156 RESID 21 (M): H 7.193 7.193 8.769 -1.576 RESID 22 (V): N 119.607 119.607 120.332 -0.725 RESID 22 (V): HA 5.310 5.310 4.864 0.446 RESID 22 (V): C 176.506 176.506 174.816 1.690 RESID 22 (V): CA 60.429 60.429 61.162 -0.733 RESID 22 (V): CB 35.658 35.658 32.994 2.664 RESID 22 (V): H 9.034 9.034 9.287 -0.253 RESID 23 (M): N 126.309 126.309 129.377 -3.068 RESID 23 (M): HA 4.878 4.878 4.998 -0.120 RESID 23 (M): C 173.960 173.960 174.186 -0.226 RESID 23 (M): CA 54.184 54.184 54.118 0.066 RESID 23 (M): CB 36.920 36.920 34.294 2.626 RESID 23 (M): H 8.704 8.704 9.130 -0.426 RESID 24 (V): N 128.959 128.959 129.030 -0.071 RESID 24 (V): HA 4.338 4.338 4.019 0.319 RESID 24 (V): C 174.245 174.245 173.878 0.367 RESID 24 (V): CA 61.753 61.753 62.445 -0.692 RESID 24 (V): CB 31.821 31.821 31.034 0.787 RESID 24 (V): H 9.908 9.908 9.203 0.705 RESID 25 (Y): N 129.726 129.726 130.455 -0.729 RESID 25 (Y): HA 5.227 5.227 5.066 0.161 RESID 25 (Y): C 173.393 173.393 173.676 -0.283 RESID 25 (Y): CA 53.083 53.083 55.424 -2.341 RESID 25 (Y): CB 39.518 39.518 39.769 -0.251 RESID 25 (Y): H 9.031 9.031 9.065 -0.034 RESID 26 (F): N 126.719 126.719 127.653 -0.934 RESID 26 (F): HA 5.095 5.095 4.669 0.426 RESID 26 (F): C 174.151 174.151 174.700 -0.549 RESID 26 (F): CA 57.438 57.438 57.393 0.045 RESID 26 (F): CB 39.624 39.624 39.049 0.575 RESID 26 (F): H 9.162 9.162 8.873 0.289 RESID 27 (H): N 118.311 118.311 119.943 -1.632 RESID 27 (H): HA 5.162 5.162 4.836 0.326 RESID 27 (H): C 173.044 173.044 173.896 -0.852 RESID 27 (H): CA 53.460 53.460 53.530 -0.070 RESID 27 (H): CB 35.088 35.088 32.531 2.557 RESID 27 (H): H 8.168 8.168 8.762 -0.594 RESID 28 (S): N 112.150 112.150 116.554 -4.404 RESID 28 (S): HA 4.790 4.790 5.192 -0.402 RESID 28 (S): C 176.815 176.815 174.162 2.653 RESID 28 (S): CA 56.260 56.260 57.159 -0.899 RESID 28 (S): CB 65.470 65.470 67.047 -1.577 RESID 28 (S): H 7.545 7.545 8.593 -1.048 RESID 29 (E): N 130.603 130.603 121.708 8.895 RESID 29 (E): HA 4.100 4.100 4.411 -0.311 RESID 29 (E): C 176.980 176.980 177.195 -0.215 RESID 29 (E): CA 58.670 58.670 57.292 1.378 RESID 29 (E): CB 29.639 29.639 29.290 0.349 RESID 29 (E): H 9.681 9.681 8.887 0.794 RESID 30 (H): N 114.752 114.752 117.323 -2.571 RESID 30 (H): HA 4.694 4.694 4.485 0.209 RESID 30 (H): C 173.679 173.679 175.204 -1.525 RESID 30 (H): CA 54.393 54.393 57.005 -2.611 RESID 30 (H): CB 29.372 29.372 30.043 -0.671 RESID 30 (H): H 8.226 8.226 8.198 0.028 RESID 31 (C): N 124.685 124.685 120.331 4.354 RESID 31 (C): HA 4.946 4.946 4.899 0.047 RESID 31 (C): C 175.771 175.771 173.448 2.323 RESID 31 (C): CA 56.116 56.116 54.574 1.542 RESID 31 (C): CB 31.415 31.415 28.116 3.300 RESID 31 (C): H 7.091 7.091 7.857 -0.766 RESID 32 (P): HA 4.334 4.334 4.520 -0.186 RESID 32 (P): C 179.352 179.352 175.872 3.480 RESID 32 (P): CA 64.193 64.193 63.392 0.801 RESID 32 (P): CB 32.072 32.072 31.093 0.978 RESID 33 (Y): N 125.092 125.092 119.449 5.643 RESID 33 (Y): HA 4.495 4.495 4.410 0.085 RESID 33 (Y): C 179.457 179.457 176.083 3.374 RESID 33 (Y): CA 60.880 60.880 60.525 0.355 RESID 33 (Y): CB 38.345 38.345 38.597 -0.252 RESID 33 (Y): H 8.621 8.621 8.065 0.556 RESID 34 (C): N 127.272 127.272 118.154 9.118 RESID 34 (C): HA 4.335 4.335 4.265 0.070 RESID 34 (C): C 176.672 176.672 176.366 0.306 RESID 34 (C): CA 64.159 64.159 60.019 4.140 RESID 34 (C): CB 28.877 28.877 27.884 0.993 RESID 34 (C): H 9.440 9.440 7.706 1.734 RESID 35 (Q): N 118.373 118.373 120.074 -1.701 RESID 35 (Q): HA 4.059 4.059 3.840 0.219 RESID 35 (Q): CA 59.374 59.374 58.868 0.506 RESID 35 (Q): CB 27.576 27.576 27.375 0.201 RESID 35 (Q): H 7.866 7.866 8.752 -0.886 RESID 36 (Q): HA 4.246 4.246 4.139 0.107 RESID 36 (Q): C 178.881 178.881 178.320 0.561 RESID 36 (Q): CA 59.626 59.626 58.616 1.010 RESID 36 (Q): CB 28.605 28.605 28.297 0.308 RESID 37 (M): N 117.759 117.759 118.863 -1.104 RESID 37 (M): HA 4.488 4.488 4.340 0.148 RESID 37 (M): C 179.838 179.838 178.376 1.462 RESID 37 (M): CA 57.229 57.229 57.010 0.219 RESID 37 (M): CB 29.983 29.983 32.210 -2.227 RESID 37 (M): H 8.125 8.125 7.624 0.501 RESID 38 (N): N 122.249 122.249 118.464 3.785 RESID 38 (N): HA 4.362 4.362 4.410 -0.048 RESID 38 (N): C 177.355 177.355 177.114 0.241 RESID 38 (N): CA 56.435 56.435 57.185 -0.750 RESID 38 (N): CB 37.512 37.512 38.709 -1.196 RESID 38 (N): H 9.245 9.245 8.950 0.295 RESID 39 (T): N 113.554 113.554 115.083 -1.529 RESID 39 (T): HA 3.853 3.853 3.877 -0.024 RESID 39 (T): C 176.277 176.277 175.433 0.844 RESID 39 (T): CA 65.843 65.843 66.124 -0.280 RESID 39 (T): CB 69.595 69.595 68.361 1.234 RESID 39 (T): H 8.034 8.034 7.438 0.596 RESID 40 (F): N 116.394 116.394 117.581 -1.187 RESID 40 (F): HA 4.820 4.820 4.534 0.286 RESID 40 (F): C 176.255 176.255 177.162 -0.907 RESID 40 (F): CA 59.715 59.715 60.873 -1.158 RESID 40 (F): CB 40.885 40.885 38.705 2.180 RESID 40 (F): H 8.309 8.309 7.416 0.893 RESID 41 (V): N 117.246 117.246 118.718 -1.472 RESID 41 (V): HA 4.306 4.306 3.682 0.624 RESID 41 (V): C 176.704 176.704 177.053 -0.349 RESID 41 (V): CA 65.839 65.839 66.358 -0.519 RESID 41 (V): CB 33.639 33.639 31.504 2.135 RESID 41 (V): H 7.678 7.678 7.895 -0.217 RESID 42 (L): N 117.179 117.179 117.073 0.106 RESID 42 (L): HA 3.948 3.948 3.955 -0.007 RESID 42 (L): C 175.837 175.837 177.396 -1.559 RESID 42 (L): CA 57.296 57.296 56.291 1.005 RESID 42 (L): CB 41.115 41.115 42.498 -1.383 RESID 42 (L): H 8.882 8.882 8.007 0.875 RESID 43 (S): N 105.494 105.494 111.044 -5.550 RESID 43 (S): HA 4.408 4.408 4.421 -0.013 RESID 43 (S): C 175.397 175.397 174.107 1.290 RESID 43 (S): CA 57.144 57.144 58.881 -1.737 RESID 43 (S): CB 64.117 64.117 63.488 0.629 RESID 43 (S): H 6.785 6.785 7.328 -0.543 RESID 44 (D): N 126.617 126.617 124.071 2.546 RESID 44 (D): HA 4.811 4.811 4.598 0.213 RESID 44 (D): C 175.644 175.644 175.623 0.021 RESID 44 (D): CA 52.673 52.673 53.420 -0.747 RESID 44 (D): CB 43.673 43.673 42.136 1.537 RESID 44 (D): H 7.443 7.443 7.300 0.143 RESID 45 (P): HA 4.352 4.352 4.282 0.070 RESID 45 (P): C 178.792 178.792 178.396 0.396 RESID 45 (P): CA 65.759 65.759 65.059 0.700 RESID 45 (P): CB 32.339 32.339 31.869 0.470 RESID 46 (G): N 107.270 107.270 105.540 1.730 RESID 46 (G): C 176.799 176.799 176.063 0.736 RESID 46 (G): CA 47.028 47.028 46.491 0.537 RESID 46 (G): H 8.161 8.161 7.992 0.169 RESID 47 (V): N 124.473 124.473 122.705 1.768 RESID 47 (V): HA 3.595 3.595 3.549 0.046 RESID 47 (V): C 177.886 177.886 178.057 -0.171 RESID 47 (V): CA 66.500 66.500 66.320 0.180 RESID 47 (V): CB 32.425 32.425 31.746 0.679 RESID 47 (V): H 8.344 8.344 8.219 0.125 RESID 48 (S): N 113.807 113.807 114.840 -1.033 RESID 48 (S): HA 4.053 4.053 4.067 -0.014 RESID 48 (S): C 176.889 176.889 175.951 0.938 RESID 48 (S): CA 62.777 62.777 62.575 0.202 RESID 48 (S): CB 62.884 62.884 62.763 0.121 RESID 48 (S): H 9.023 9.023 8.638 0.385 RESID 49 (R): N 119.875 119.875 121.931 -2.056 RESID 49 (R): HA 4.164 4.164 4.111 0.053 RESID 49 (R): C 179.398 179.398 178.468 0.930 RESID 49 (R): CA 59.558 59.558 59.185 0.373 RESID 49 (R): CB 30.247 30.247 30.073 0.173 RESID 49 (R): H 8.081 8.081 7.750 0.331 RESID 50 (L): N 121.717 121.717 119.688 2.029 RESID 50 (L): HA 4.379 4.379 4.087 0.292 RESID 50 (L): C 179.482 179.482 178.497 0.985 RESID 50 (L): CA 58.206 58.206 57.490 0.716 RESID 50 (L): CB 41.835 41.835 41.840 -0.005 RESID 50 (L): H 7.291 7.291 7.731 -0.440 RESID 51 (L): N 118.677 118.677 119.110 -0.433 RESID 51 (L): HA 4.290 4.290 4.073 0.217 RESID 51 (L): C 179.233 179.233 179.349 -0.116 RESID 51 (L): CA 58.343 58.343 57.507 0.836 RESID 51 (L): CB 42.386 42.386 40.309 2.077 RESID 51 (L): H 8.358 8.358 7.647 0.711 RESID 52 (E): N 116.437 116.437 118.053 -1.616 RESID 52 (E): HA 4.168 4.168 4.008 0.160 RESID 52 (E): C 178.898 178.898 178.660 0.238 RESID 52 (E): CA 58.993 58.993 58.894 0.099 RESID 52 (E): CB 30.205 30.205 29.129 1.076 RESID 52 (E): H 8.715 8.715 8.561 0.154 RESID 53 (A): N 119.092 119.092 120.419 -1.327 RESID 53 (A): HA 4.427 4.427 4.132 0.295 RESID 53 (A): C 180.298 180.298 178.167 2.131 RESID 53 (A): CA 54.563 54.563 54.832 -0.269 RESID 53 (A): CB 20.218 20.218 19.237 0.981 RESID 53 (A): H 7.782 7.782 7.722 0.060 RESID 54 (R): N 111.562 111.562 112.764 -1.202 RESID 54 (R): HA 4.655 4.655 4.418 0.237 RESID 54 (R): C 175.560 175.560 174.747 0.813 RESID 54 (R): CA 55.031 55.031 55.392 -0.361 RESID 54 (R): CB 33.337 33.337 30.590 2.747 RESID 54 (R): H 7.740 7.740 7.706 0.034 RESID 55 (F): N 117.038 117.038 120.928 -3.890 RESID 55 (F): HA 5.662 5.662 5.436 0.226 RESID 55 (F): CA 56.828 56.828 57.005 -0.177 RESID 55 (F): CB 43.282 43.282 42.371 0.911 RESID 55 (F): H 8.555 8.555 8.546 0.009 RESID 56 (V): N 121.038 121.038 122.830 -1.792 RESID 56 (V): HA 4.325 4.325 4.426 -0.101 RESID 56 (V): C 175.305 175.305 174.859 0.446 RESID 56 (V): CA 62.946 62.946 61.177 1.769 RESID 56 (V): CB 34.505 34.505 32.802 1.703 RESID 56 (V): H 8.817 8.817 9.451 -0.634 RESID 57 (V): N 125.781 125.781 128.267 -2.486 RESID 57 (V): HA 4.976 4.976 4.384 0.592 RESID 57 (V): C 174.535 174.535 174.404 0.131 RESID 57 (V): CA 61.390 61.390 61.291 0.099 RESID 57 (V): CB 32.936 32.936 32.286 0.650 RESID 57 (V): H 9.498 9.498 8.255 1.243 RESID 58 (A): N 128.137 128.137 130.784 -2.647 RESID 58 (A): HA 5.621 5.621 5.486 0.135 RESID 58 (A): C 175.953 175.953 176.269 -0.316 RESID 58 (A): CA 48.764 48.764 49.807 -1.043 RESID 58 (A): CB 21.715 21.715 20.654 1.061 RESID 58 (A): H 9.062 9.062 9.264 -0.202 RESID 59 (S): N 117.343 117.343 121.411 -4.068 RESID 59 (S): HA 4.693 4.693 5.217 -0.524 RESID 59 (S): C 174.092 174.092 173.915 0.177 RESID 59 (S): CA 56.135 56.135 57.473 -1.338 RESID 59 (S): CB 63.731 63.731 63.848 -0.117 RESID 59 (S): H 8.676 8.676 9.147 -0.471 RESID 60 (V): N 129.829 129.829 128.274 1.555 RESID 60 (V): HA 3.929 3.929 4.357 -0.428 RESID 60 (V): C 172.999 172.999 174.329 -1.330 RESID 60 (V): CA 61.522 61.522 60.024 1.498 RESID 60 (V): CB 33.335 33.335 34.171 -0.836 RESID 60 (V): H 8.716 8.716 8.637 0.079 RESID 61 (S): N 119.457 119.457 122.259 -2.802 RESID 61 (S): HA 4.211 4.211 5.017 -0.806 RESID 61 (S): C 178.511 178.511 176.194 2.317 RESID 61 (S): CA 55.404 55.404 57.555 -2.151 RESID 61 (S): CB 63.080 63.080 63.800 -0.720 RESID 61 (S): H 8.250 8.250 8.397 -0.147 RESID 62 (V): N 123.331 123.331 126.316 -2.985 RESID 62 (V): HA 4.041 4.041 3.621 0.420 RESID 62 (V): C 174.434 174.434 176.560 -2.126 RESID 62 (V): CA 62.777 62.777 66.001 -3.224 RESID 62 (V): CB 29.867 29.867 31.901 -2.034 RESID 62 (V): H 8.954 8.954 8.243 0.711 RESID 63 (D): N 119.953 119.953 114.921 5.032 RESID 63 (D): HA 4.719 4.719 4.623 0.096 RESID 63 (D): C 175.930 175.930 176.293 -0.363 RESID 63 (D): CA 54.930 54.930 55.304 -0.374 RESID 63 (D): CB 41.218 41.218 40.864 0.354 RESID 63 (D): H 7.966 7.966 8.562 -0.596 RESID 64 (T): N 108.822 108.822 112.201 -3.379 RESID 64 (T): HA 4.963 4.963 4.684 0.279 RESID 64 (T): C 173.012 173.012 173.699 -0.687 RESID 64 (T): CA 58.176 58.176 59.382 -1.206 RESID 64 (T): CB 70.326 70.326 69.302 1.024 RESID 64 (T): H 7.315 7.315 7.420 -0.105 RESID 65 (P): HA 4.288 4.288 4.314 -0.026 RESID 65 (P): C 180.307 180.307 178.584 1.723 RESID 65 (P): CA 65.841 65.841 66.033 -0.192 RESID 65 (P): CB 31.961 31.961 31.637 0.324 RESID 66 (E): N 118.398 118.398 117.690 0.708 RESID 66 (E): HA 4.161 4.161 4.110 0.051 RESID 66 (E): C 179.940 179.940 178.936 1.004 RESID 66 (E): CA 59.939 59.939 59.837 0.102 RESID 66 (E): CB 28.871 28.871 27.834 1.037 RESID 66 (E): H 9.304 9.304 8.874 0.430 RESID 67 (G): N 110.592 110.592 107.912 2.680 RESID 67 (G): C 176.529 176.529 176.421 0.108 RESID 67 (G): CA 46.864 46.864 46.464 0.400 RESID 67 (G): H 8.172 8.172 8.202 -0.030 RESID 68 (Q): N 121.948 121.948 121.604 0.344 RESID 68 (Q): HA 4.013 4.013 4.028 -0.015 RESID 68 (Q): C 179.366 179.366 178.619 0.747 RESID 68 (Q): CA 59.191 59.191 58.715 0.476 RESID 68 (Q): CB 27.934 27.934 28.764 -0.830 RESID 68 (Q): H 8.504 8.504 8.711 -0.207 RESID 69 (E): N 120.280 120.280 120.790 -0.510 RESID 69 (E): HA 4.170 4.170 4.089 0.081 RESID 69 (E): C 179.360 179.360 178.678 0.682 RESID 69 (E): CA 59.490 59.490 58.938 0.552 RESID 69 (E): CB 28.931 28.931 29.007 -0.076 RESID 69 (E): H 7.815 7.815 8.228 -0.413 RESID 70 (L): N 121.041 121.041 119.959 1.082 RESID 70 (L): HA 4.116 4.116 4.066 0.050 RESID 70 (L): C 178.961 178.961 179.006 -0.045 RESID 70 (L): CA 58.193 58.193 57.563 0.630 RESID 70 (L): CB 42.727 42.727 41.598 1.129 RESID 70 (L): H 7.758 7.758 8.134 -0.376 RESID 71 (A): N 122.094 122.094 122.021 0.073 RESID 71 (A): HA 3.573 3.573 3.837 -0.264 RESID 71 (A): C 179.966 179.966 179.098 0.868 RESID 71 (A): CA 55.038 55.038 55.090 -0.052 RESID 71 (A): CB 17.419 17.419 18.021 -0.602 RESID 71 (A): H 8.745 8.745 8.538 0.207 RESID 72 (R): N 118.463 118.463 117.976 0.487 RESID 72 (R): HA 4.121 4.121 3.996 0.125 RESID 72 (R): C 180.905 180.905 178.332 2.573 RESID 72 (R): CA 59.524 59.524 59.105 0.419 RESID 72 (R): CB 30.302 30.302 30.194 0.108 RESID 72 (R): H 7.862 7.862 7.659 0.203 RESID 73 (R): N 122.223 122.223 119.087 3.136 RESID 73 (R): HA 3.958 3.958 3.898 0.060 RESID 73 (R): C 178.562 178.562 178.844 -0.282 RESID 73 (R): CA 59.538 59.538 59.005 0.533 RESID 73 (R): CB 30.191 30.191 30.331 -0.140 RESID 73 (R): H 8.189 8.189 8.019 0.170 RESID 74 (Y): N 114.319 114.319 115.039 -0.720 RESID 74 (Y): HA 4.401 4.401 4.552 -0.151 RESID 74 (Y): C 174.321 174.321 175.335 -1.014 RESID 74 (Y): CA 59.784 59.784 58.567 1.217 RESID 74 (Y): CB 39.264 39.264 39.273 -0.009 RESID 74 (Y): H 8.047 8.047 8.121 -0.074 RESID 75 (R): N 119.572 119.572 117.191 2.381 RESID 75 (R): HA 3.869 3.869 4.109 -0.240 RESID 75 (R): C 175.880 175.880 174.443 1.437 RESID 75 (R): CA 56.840 56.840 56.717 0.123 RESID 75 (R): CB 26.508 26.508 27.576 -1.068 RESID 75 (R): H 7.865 7.865 7.830 0.035 RESID 76 (V): N 119.885 119.885 121.980 -2.095 RESID 76 (V): HA 3.791 3.791 4.205 -0.414 RESID 76 (V): C 176.374 176.374 174.337 2.037 RESID 76 (V): CA 60.756 60.756 58.540 2.216 RESID 76 (V): CB 31.913 31.913 33.632 -1.719 RESID 76 (V): H 8.024 8.024 7.558 0.466 RESID 77 (P): HA 4.397 4.397 4.480 -0.083 RESID 77 (P): C 175.829 175.829 176.061 -0.232 RESID 77 (P): CA 63.462 63.462 62.638 0.824 RESID 77 (P): CB 31.757 31.757 32.567 -0.810 RESID 78 (G): N 105.453 105.453 107.041 -1.588 RESID 78 (G): C 171.794 171.794 173.236 -1.442 RESID 78 (G): CA 44.609 44.609 44.917 -0.308 RESID 78 (G): H 6.725 6.725 8.709 -1.984 RESID 79 (T): N 110.056 110.056 115.021 -4.965 RESID 79 (T): HA 4.886 4.886 4.994 -0.108 RESID 79 (T): CA 57.957 57.957 60.039 -2.082 RESID 79 (T): CB 70.685 70.685 71.656 -0.971 RESID 79 (T): H 8.771 8.771 7.984 0.787 RESID 80 (P): HA 5.079 5.079 4.477 0.602 RESID 80 (P): C 176.536 176.536 175.655 0.881 RESID 80 (P): CA 62.559 62.559 61.804 0.755 RESID 80 (P): CB 35.671 35.671 32.618 3.053 RESID 81 (T): N 116.755 116.755 120.216 -3.461 RESID 81 (T): HA 5.425 5.425 5.029 0.396 RESID 81 (T): C 171.960 171.960 173.167 -1.207 RESID 81 (T): CA 63.540 63.540 61.726 1.814 RESID 81 (T): CB 71.840 71.840 70.086 1.754 RESID 81 (T): H 8.176 8.176 7.945 0.231 RESID 82 (F): N 126.263 126.263 127.843 -1.580 RESID 82 (F): HA 5.636 5.636 5.154 0.482 RESID 82 (F): C 174.738 174.738 174.731 0.007 RESID 82 (F): CA 55.770 55.770 56.235 -0.465 RESID 82 (F): CB 41.280 41.280 39.547 1.733 RESID 82 (F): H 9.540 9.540 9.331 0.209 RESID 83 (V): N 123.703 123.703 123.229 0.474 RESID 83 (V): HA 4.541 4.541 4.474 0.067 RESID 83 (V): C 174.159 174.159 174.606 -0.447 RESID 83 (V): CA 62.029 62.029 61.057 0.972 RESID 83 (V): CB 35.107 35.107 33.638 1.469 RESID 83 (V): H 9.208 9.208 8.920 0.288 RESID 84 (F): N 126.003 126.003 126.974 -0.971 RESID 84 (F): HA 5.810 5.810 5.328 0.482 RESID 84 (F): C 175.481 175.481 175.002 0.479 RESID 84 (F): CA 57.253 57.253 56.408 0.845 RESID 84 (F): CB 41.812 41.812 39.935 1.877 RESID 84 (F): H 8.878 8.878 8.508 0.370 RESID 85 (L): N 123.597 123.597 124.395 -0.798 RESID 85 (L): HA 5.894 5.894 5.633 0.261 RESID 85 (L): C 176.528 176.528 176.157 0.371 RESID 85 (L): CA 53.370 53.370 53.573 -0.203 RESID 85 (L): CB 48.199 48.199 44.804 3.395 RESID 85 (L): H 9.604 9.604 9.277 0.327 RESID 86 (V): N 118.274 118.274 123.950 -5.676 RESID 86 (V): HA 5.218 5.218 4.602 0.616 RESID 86 (V): CA 57.561 57.561 59.354 -1.793 RESID 86 (V): CB 35.493 35.493 33.478 2.015 RESID 86 (V): H 9.457 9.457 9.235 0.222 RESID 87 (P): HA 3.948 3.948 4.550 -0.602 RESID 87 (P): C 177.132 177.132 175.677 1.455 RESID 87 (P): CA 62.363 62.363 61.878 0.485 RESID 87 (P): CB 30.658 30.658 31.281 -0.623 RESID 88 (K): N 124.554 124.554 123.187 1.367 RESID 88 (K): HA 4.279 4.279 4.504 -0.225 RESID 88 (K): C 175.739 175.739 176.124 -0.385 RESID 88 (K): CA 55.650 55.650 55.453 0.197 RESID 88 (K): CB 34.698 34.698 34.174 0.524 RESID 88 (K): H 8.119 8.119 8.270 -0.151 RESID 89 (A): N 130.786 130.786 128.023 2.763 RESID 89 (A): HA 3.970 3.970 3.928 0.042 RESID 89 (A): C 176.947 176.947 177.382 -0.435 RESID 89 (A): CA 53.190 53.190 53.746 -0.556 RESID 89 (A): CB 17.379 17.379 17.639 -0.260 RESID 89 (A): H 9.128 9.128 8.869 0.259 RESID 90 (G): N 106.698 106.698 107.074 -0.376 RESID 90 (G): C 173.352 173.352 172.751 0.601 RESID 90 (G): CA 45.586 45.586 45.236 0.349 RESID 90 (G): H 8.393 8.393 8.388 0.005 RESID 91 (A): N 125.038 125.038 122.336 2.702 RESID 91 (A): HA 4.577 4.577 4.657 -0.080 RESID 91 (A): C 175.940 175.940 174.501 1.439 RESID 91 (A): CA 50.462 50.462 50.836 -0.374 RESID 91 (A): CB 20.652 20.652 20.938 -0.286 RESID 91 (A): H 7.788 7.788 7.607 0.181 RESID 92 (W): N 120.760 120.760 119.814 0.946 RESID 92 (W): HA 5.140 5.140 5.245 -0.105 RESID 92 (W): C 175.960 175.960 176.282 -0.322 RESID 92 (W): CA 56.851 56.851 56.280 0.571 RESID 92 (W): CB 32.673 32.673 31.399 1.274 RESID 92 (W): H 8.235 8.235 8.459 -0.224 RESID 93 (E): N 124.341 124.341 124.159 0.182 RESID 93 (E): HA 4.861 4.861 4.760 0.101 RESID 93 (E): C 175.515 175.515 175.270 0.245 RESID 93 (E): CA 54.779 54.779 54.773 0.007 RESID 93 (E): CB 33.192 33.192 33.052 0.140 RESID 93 (E): H 9.264 9.264 8.889 0.375 RESID 94 (E): N 126.987 126.987 129.283 -2.296 RESID 94 (E): HA 5.197 5.197 4.866 0.331 RESID 94 (E): C 177.604 177.604 177.043 0.561 RESID 94 (E): CA 56.604 56.604 56.287 0.317 RESID 94 (E): CB 30.078 30.078 30.093 -0.015 RESID 94 (E): H 9.123 9.123 9.117 0.006 RESID 95 (V): N 122.004 122.004 122.097 -0.093 RESID 95 (V): HA 4.692 4.692 4.592 0.100 RESID 95 (V): C 175.719 175.719 174.740 0.979 RESID 95 (V): CA 61.335 61.335 60.964 0.371 RESID 95 (V): CB 33.265 33.265 32.713 0.552 RESID 95 (V): H 9.099 9.099 8.903 0.196 RESID 96 (G): N 107.961 107.961 107.528 0.433 RESID 96 (G): C 171.052 171.052 171.967 -0.915 RESID 96 (G): CA 46.112 46.112 45.142 0.971 RESID 96 (G): H 7.754 7.754 7.569 0.185 RESID 97 (R): N 117.467 117.467 120.288 -2.821 RESID 97 (R): HA 5.677 5.677 5.566 0.111 RESID 97 (R): C 174.403 174.403 175.624 -1.221 RESID 97 (R): CA 55.626 55.626 54.872 0.754 RESID 97 (R): CB 34.313 34.313 34.123 0.190 RESID 97 (R): H 8.489 8.489 8.473 0.016 RESID 98 (L): N 122.922 122.922 124.691 -1.769 RESID 98 (L): HA 4.925 4.925 4.892 0.033 RESID 98 (L): C 174.871 174.871 174.814 0.057 RESID 98 (L): CA 53.971 53.971 54.257 -0.286 RESID 98 (L): CB 46.542 46.542 44.589 1.953 RESID 98 (L): H 9.504 9.504 9.014 0.490 RESID 99 (F): N 124.212 124.212 123.597 0.615 RESID 99 (F): HA 5.648 5.648 5.718 -0.070 RESID 99 (F): CA 55.751 55.751 56.749 -0.998 RESID 99 (F): CB 41.232 41.232 42.907 -1.675 RESID 99 (F): H 9.146 9.146 8.948 0.198 RESID 100 (G): N 116.438 116.438 113.203 3.235 RESID 100 (G): C 173.343 173.343 174.803 -1.460 RESID 100 (G): CA 43.436 43.436 44.993 -1.557 RESID 100 (G): H 8.464 8.464 8.087 0.377 RESID 101 (S): N 112.597 112.597 115.514 -2.917 RESID 101 (S): HA 4.616 4.616 4.186 0.430 RESID 101 (S): C 175.075 175.075 174.039 1.036 RESID 101 (S): CA 58.288 58.288 60.735 -2.447 RESID 101 (S): CB 64.305 64.305 63.048 1.257 RESID 101 (S): H 8.366 8.366 8.636 -0.270 RESID 102 (R): N 119.662 119.662 118.666 0.996 RESID 102 (R): HA 4.931 4.931 4.178 0.753 RESID 102 (R): CA 52.820 52.820 56.226 -3.406 RESID 102 (R): CB 31.442 31.442 29.319 2.123 RESID 102 (R): H 7.767 7.767 8.290 -0.523 RESID 103 (P): HA 4.551 4.551 4.540 0.011 RESID 103 (P): C 177.345 177.345 177.487 -0.142 RESID 103 (P): CA 62.076 62.076 62.292 -0.216 RESID 103 (P): CB 32.868 32.868 32.257 0.612 RESID 104 (R): N 121.205 121.205 121.791 -0.586 RESID 104 (R): HA 3.932 3.932 3.998 -0.066 RESID 104 (R): C 177.368 177.368 177.981 -0.613 RESID 104 (R): CA 60.911 60.911 59.482 1.429 RESID 104 (R): CB 30.164 30.164 29.273 0.891 RESID 104 (R): H 8.986 8.986 8.751 0.235 RESID 105 (A): N 119.508 119.508 122.368 -2.860 RESID 105 (A): HA 4.109 4.109 4.111 -0.002 RESID 105 (A): C 181.065 181.065 180.120 0.945 RESID 105 (A): CA 55.745 55.745 55.068 0.677 RESID 105 (A): CB 18.296 18.296 17.950 0.346 RESID 105 (A): H 9.033 9.033 8.587 0.446 RESID 106 (E): N 117.537 117.537 118.439 -0.902 RESID 106 (E): HA 4.129 4.129 4.161 -0.032 RESID 106 (E): C 178.041 178.041 178.991 -0.950 RESID 106 (E): CA 58.793 58.793 58.235 0.558 RESID 106 (E): CB 30.234 30.234 29.319 0.915 RESID 106 (E): H 7.201 7.201 7.835 -0.634 RESID 107 (F): N 120.721 120.721 121.919 -1.198 RESID 107 (F): HA 4.184 4.184 4.194 -0.010 RESID 107 (F): C 177.235 177.235 177.372 -0.137 RESID 107 (F): CA 61.743 61.743 61.863 -0.120 RESID 107 (F): CB 40.083 40.083 39.377 0.706 RESID 107 (F): H 8.555 8.555 8.158 0.397 RESID 108 (L): N 117.219 117.219 118.855 -1.636 RESID 108 (L): HA 3.831 3.831 3.831 0.000 RESID 108 (L): C 178.406 178.406 178.859 -0.453 RESID 108 (L): CA 58.484 58.484 57.706 0.778 RESID 108 (L): CB 42.152 42.152 41.492 0.660 RESID 108 (L): H 8.364 8.364 9.003 -0.639 RESID 109 (K): N 118.680 118.680 120.200 -1.520 RESID 109 (K): HA 3.901 3.901 3.835 0.066 RESID 109 (K): C 179.696 179.696 178.980 0.716 RESID 109 (K): CA 60.182 60.182 60.161 0.021 RESID 109 (K): CB 32.266 32.266 32.053 0.213 RESID 109 (K): H 7.330 7.330 7.751 -0.421 RESID 110 (E): N 119.802 119.802 119.485 0.317 RESID 110 (E): HA 3.961 3.961 4.025 -0.064 RESID 110 (E): C 179.903 179.903 178.479 1.424 RESID 110 (E): CA 59.124 59.124 58.542 0.582 RESID 110 (E): CB 28.772 28.772 29.143 -0.371 RESID 110 (E): H 8.077 8.077 7.683 0.394 RESID 111 (L): N 120.129 120.129 120.573 -0.444 RESID 111 (L): HA 3.532 3.532 3.641 -0.109 RESID 111 (L): C 179.792 179.792 178.903 0.889 RESID 111 (L): CA 57.434 57.434 57.551 -0.117 RESID 111 (L): CB 42.728 42.728 41.226 1.502 RESID 111 (L): H 8.341 8.341 8.206 0.135 RESID 112 (R): N 118.350 118.350 118.973 -0.623 RESID 112 (R): HA 3.896 3.896 4.104 -0.208 RESID 112 (R): C 179.446 179.446 178.389 1.057 RESID 112 (R): CA 60.323 60.323 58.137 2.186 RESID 112 (R): CB 29.878 29.878 29.733 0.145 RESID 112 (R): H 8.166 8.166 8.233 -0.067 RESID 113 (Q): N 118.358 118.358 119.727 -1.369 RESID 113 (Q): HA 4.093 4.093 4.028 0.065 RESID 113 (Q): C 179.137 179.137 178.442 0.695 RESID 113 (Q): CA 58.831 58.831 59.114 -0.283 RESID 113 (Q): CB 28.470 28.470 28.673 -0.203 RESID 113 (Q): H 7.842 7.842 7.846 -0.004 RESID 114 (V): N 120.174 120.174 119.508 0.666 RESID 114 (V): HA 3.651 3.651 3.615 0.036 RESID 114 (V): C 177.853 177.853 177.692 0.161 RESID 114 (V): CA 66.063 66.063 67.080 -1.017 RESID 114 (V): CB 31.239 31.239 31.132 0.107 RESID 114 (V): H 7.947 7.947 8.742 -0.795 RESID 115 (C): N 117.549 117.549 117.601 -0.052 RESID 115 (C): HA 4.080 4.080 4.164 -0.084 RESID 115 (C): C 177.204 177.204 176.326 0.878 RESID 115 (C): CA 63.574 63.574 62.312 1.262 RESID 115 (C): CB 26.757 26.757 26.221 0.536 RESID 115 (C): H 7.801 7.801 7.601 0.200 RESID 116 (V): N 119.053 119.053 119.145 -0.092 RESID 116 (V): HA 3.853 3.853 3.782 0.071 RESID 116 (V): C 178.840 178.840 177.686 1.154 RESID 116 (V): CA 65.442 65.442 65.714 -0.272 RESID 116 (V): CB 31.908 31.908 32.000 -0.092 RESID 116 (V): H 7.465 7.465 7.270 0.195 RESID 117 (K): N 121.003 121.003 121.058 -0.055 RESID 117 (K): HA 4.176 4.176 3.935 0.241 RESID 117 (K): C 178.689 178.689 179.426 -0.737 RESID 117 (K): CA 58.555 58.555 59.975 -1.420 RESID 117 (K): CB 32.718 32.718 31.820 0.898 RESID 117 (K): H 7.915 7.915 8.518 -0.603 RESID 118 (G): N 106.132 106.132 106.123 0.009 RESID 118 (G): C 174.909 174.909 175.206 -0.297 RESID 118 (G): CA 45.964 45.964 47.037 -1.073 RESID 118 (G): H 8.472 8.472 8.143 0.329 RESID 119 (G): N 107.977 107.977 106.580 1.397 RESID 119 (G): C 174.631 174.631 174.652 -0.021 RESID 119 (G): CA 45.966 45.966 44.642 1.324 RESID 119 (G): H 7.791 7.791 7.697 0.094 RESID 120 (A): N 123.981 123.981 122.600 1.381 RESID 120 (A): HA 4.413 4.413 4.468 -0.055 RESID 120 (A): C 178.143 178.143 176.506 1.637 RESID 120 (A): CA 52.816 52.816 51.864 0.952 RESID 120 (A): CB 19.102 19.102 19.914 -0.812 RESID 120 (A): H 8.171 8.171 8.026 0.145 RESID 121 (C): N 117.342 117.342 118.764 -1.422 RESID 121 (C): HA 4.510 4.510 4.295 0.215 RESID 121 (C): C 175.318 175.318 175.360 -0.042 RESID 121 (C): CA 58.974 58.974 61.686 -2.712 RESID 121 (C): CB 28.109 28.109 28.093 0.016 RESID 121 (C): H 8.200 8.200 8.094 0.106 RESID 122 (G): N 110.351 110.351 115.597 -5.246 RESID 122 (G): C 174.299 174.299 173.497 0.802 RESID 122 (G): CA 45.525 45.525 44.831 0.694 RESID 122 (G): H 8.367 8.367 8.583 -0.216 RESID 123 (E): N 120.589 120.589 120.826 -0.237 RESID 123 (E): HA 4.307 4.307 4.295 0.012 RESID 123 (E): C 177.296 177.296 176.280 1.016 RESID 123 (E): CA 56.830 56.830 56.014 0.816 RESID 123 (E): CB 30.461 30.461 30.238 0.223 RESID 123 (E): H 8.280 8.280 7.473 0.807 RESID 124 (G): N 109.521 109.521 110.999 -1.478 RESID 124 (G): C 174.189 174.189 174.197 -0.008 RESID 124 (G): CA 45.540 45.540 44.856 0.684 RESID 124 (G): H 8.465 8.465 8.399 0.066 RESID 125 (H): N 118.418 118.418 118.583 -0.165 RESID 125 (H): CA 55.971 55.971 58.674 -2.703 RESID 125 (H): CB 30.073 30.073 30.287 -0.214 RESID 125 (H): H 8.244 8.244 7.866 0.378 N HA C CA CB H RESID 3 (L): ----- -0.354 -1.230 0.295 -0.293 ----- RESID 4 (R): 3.560 0.010 -0.822 1.073 2.565 0.385 RESID 5 (W): -2.372 -0.099 0.314 -1.339 1.334 0.060 RESID 6 (Y): -3.340 0.001 ----- 1.335 1.887 -0.529 RESID 7 (P): ----- 0.237 0.306 0.060 0.261 ----- RESID 8 (Y): -1.277 -0.035 ----- -0.252 0.681 0.189 RESID 9 (P): ----- -0.077 1.419 0.172 -0.563 ----- RESID 10 (E): -0.115 -0.007 0.027 0.167 1.277 -0.742 RESID 11 (A): -0.894 -0.406 -1.026 -0.833 0.666 -0.199 RESID 12 (L): -2.997 -0.375 0.352 0.665 -0.541 -0.258 RESID 13 (A): -2.542 0.002 1.886 0.146 -0.091 -0.409 RESID 14 (L): 0.028 -0.120 0.481 -0.528 1.039 -0.539 RESID 15 (A): 1.469 -0.128 0.993 0.869 1.367 0.743 RESID 16 (Q): -3.506 -0.108 0.372 0.809 0.255 0.273 RESID 17 (A): -0.476 -0.129 1.042 0.751 -0.671 -0.716 RESID 18 (H): -1.981 0.103 -0.305 -0.127 0.229 0.046 RESID 19 (G): 2.606 ----- 0.835 1.635 ----- -0.141 RESID 20 (R): -0.092 0.053 -0.731 0.653 1.884 0.040 RESID 21 (M): -2.116 0.203 0.932 1.308 -0.156 -1.576 RESID 22 (V): -0.725 0.446 1.690 -0.733 2.664 -0.253 RESID 23 (M): -3.068 -0.120 -0.226 0.066 2.626 -0.426 RESID 24 (V): -0.071 0.319 0.367 -0.692 0.787 0.705 RESID 25 (Y): -0.729 0.161 -0.283 -2.341 -0.251 -0.034 RESID 26 (F): -0.934 0.426 -0.549 0.045 0.575 0.289 RESID 27 (H): -1.632 0.326 -0.852 -0.070 2.557 -0.594 RESID 28 (S): -4.404 -0.402 2.653 -0.899 -1.577 -1.048 RESID 29 (E): 8.895 -0.311 -0.215 1.378 0.349 0.794 RESID 30 (H): -2.571 0.209 -1.525 -2.611 -0.671 0.028 RESID 31 (C): 4.354 0.047 2.323 1.542 3.300 -0.766 RESID 32 (P): ----- -0.186 3.480 0.801 0.978 ----- RESID 33 (Y): 5.643 0.085 3.374 0.355 -0.252 0.556 RESID 34 (C): 9.118 0.070 0.306 4.140 0.993 1.734 RESID 35 (Q): -1.701 0.219 ----- 0.506 0.201 -0.886 RESID 36 (Q): ----- 0.107 0.561 1.010 0.308 ----- RESID 37 (M): -1.104 0.148 1.462 0.219 -2.227 0.501 RESID 38 (N): 3.785 -0.048 0.241 -0.750 -1.196 0.295 RESID 39 (T): -1.529 -0.024 0.844 -0.280 1.234 0.596 RESID 40 (F): -1.187 0.286 -0.907 -1.158 2.180 0.893 RESID 41 (V): -1.472 0.624 -0.349 -0.519 2.135 -0.217 RESID 42 (L): 0.106 -0.007 -1.559 1.005 -1.383 0.875 RESID 43 (S): -5.550 -0.013 1.290 -1.737 0.629 -0.543 RESID 44 (D): 2.546 0.213 0.021 -0.747 1.537 0.143 RESID 45 (P): ----- 0.070 0.396 0.700 0.470 ----- RESID 46 (G): 1.730 ----- 0.736 0.537 ----- 0.169 RESID 47 (V): 1.768 0.046 -0.171 0.180 0.679 0.125 RESID 48 (S): -1.033 -0.014 0.938 0.202 0.121 0.385 RESID 49 (R): -2.056 0.053 0.930 0.373 0.173 0.331 RESID 50 (L): 2.029 0.292 0.985 0.716 -0.005 -0.440 RESID 51 (L): -0.433 0.217 -0.116 0.836 2.077 0.711 RESID 52 (E): -1.616 0.160 0.238 0.099 1.076 0.154 RESID 53 (A): -1.327 0.295 2.131 -0.269 0.981 0.060 RESID 54 (R): -1.202 0.237 0.813 -0.361 2.747 0.034 RESID 55 (F): -3.890 0.226 ----- -0.177 0.911 0.009 RESID 56 (V): -1.792 -0.101 0.446 1.769 1.703 -0.634 RESID 57 (V): -2.486 0.592 0.131 0.099 0.650 1.243 RESID 58 (A): -2.647 0.135 -0.316 -1.043 1.061 -0.202 RESID 59 (S): -4.068 -0.524 0.177 -1.338 -0.117 -0.471 RESID 60 (V): 1.555 -0.428 -1.330 1.498 -0.836 0.079 RESID 61 (S): -2.802 -0.806 2.317 -2.151 -0.720 -0.147 RESID 62 (V): -2.985 0.420 -2.126 -3.224 -2.034 0.711 RESID 63 (D): 5.032 0.096 -0.363 -0.374 0.354 -0.596 RESID 64 (T): -3.379 0.279 -0.687 -1.206 1.024 -0.105 RESID 65 (P): ----- -0.026 1.723 -0.192 0.324 ----- RESID 66 (E): 0.708 0.051 1.004 0.102 1.037 0.430 RESID 67 (G): 2.680 ----- 0.108 0.400 ----- -0.030 RESID 68 (Q): 0.344 -0.015 0.747 0.476 -0.830 -0.207 RESID 69 (E): -0.510 0.081 0.682 0.552 -0.076 -0.413 RESID 70 (L): 1.082 0.050 -0.045 0.630 1.129 -0.376 RESID 71 (A): 0.073 -0.264 0.868 -0.052 -0.602 0.207 RESID 72 (R): 0.487 0.125 2.573 0.419 0.108 0.203 RESID 73 (R): 3.136 0.060 -0.282 0.533 -0.140 0.170 RESID 74 (Y): -0.720 -0.151 -1.014 1.217 -0.009 -0.074 RESID 75 (R): 2.381 -0.240 1.437 0.123 -1.068 0.035 RESID 76 (V): -2.095 -0.414 2.037 2.216 -1.719 0.466 RESID 77 (P): ----- -0.083 -0.232 0.824 -0.810 ----- RESID 78 (G): -1.588 ----- -1.442 -0.308 ----- -1.984 RESID 79 (T): -4.965 -0.108 ----- -2.082 -0.971 0.787 RESID 80 (P): ----- 0.602 0.881 0.755 3.053 ----- RESID 81 (T): -3.461 0.396 -1.207 1.814 1.754 0.231 RESID 82 (F): -1.580 0.482 0.007 -0.465 1.733 0.209 RESID 83 (V): 0.474 0.067 -0.447 0.972 1.469 0.288 RESID 84 (F): -0.971 0.482 0.479 0.845 1.877 0.370 RESID 85 (L): -0.798 0.261 0.371 -0.203 3.395 0.327 RESID 86 (V): -5.676 0.616 ----- -1.793 2.015 0.222 RESID 87 (P): ----- -0.602 1.455 0.485 -0.623 ----- RESID 88 (K): 1.367 -0.225 -0.385 0.197 0.524 -0.151 RESID 89 (A): 2.763 0.042 -0.435 -0.556 -0.260 0.259 RESID 90 (G): -0.376 ----- 0.601 0.349 ----- 0.005 RESID 91 (A): 2.702 -0.080 1.439 -0.374 -0.286 0.181 RESID 92 (W): 0.946 -0.105 -0.322 0.571 1.274 -0.224 RESID 93 (E): 0.182 0.101 0.245 0.007 0.140 0.375 RESID 94 (E): -2.296 0.331 0.561 0.317 -0.015 0.006 RESID 95 (V): -0.093 0.100 0.979 0.371 0.552 0.196 RESID 96 (G): 0.433 ----- -0.915 0.971 ----- 0.185 RESID 97 (R): -2.821 0.111 -1.221 0.754 0.190 0.016 RESID 98 (L): -1.769 0.033 0.057 -0.286 1.953 0.490 RESID 99 (F): 0.615 -0.070 ----- -0.998 -1.675 0.198 RESID 100 (G): 3.235 ----- -1.460 -1.557 ----- 0.377 RESID 101 (S): -2.917 0.430 1.036 -2.447 1.257 -0.270 RESID 102 (R): 0.996 0.753 ----- -3.406 2.123 -0.523 RESID 103 (P): ----- 0.011 -0.142 -0.216 0.612 ----- RESID 104 (R): -0.586 -0.066 -0.613 1.429 0.891 0.235 RESID 105 (A): -2.860 -0.002 0.945 0.677 0.346 0.446 RESID 106 (E): -0.902 -0.032 -0.950 0.558 0.915 -0.634 RESID 107 (F): -1.198 -0.010 -0.137 -0.120 0.706 0.397 RESID 108 (L): -1.636 0.000 -0.453 0.778 0.660 -0.639 RESID 109 (K): -1.520 0.066 0.716 0.021 0.213 -0.421 RESID 110 (E): 0.317 -0.064 1.424 0.582 -0.371 0.394 RESID 111 (L): -0.444 -0.109 0.889 -0.117 1.502 0.135 RESID 112 (R): -0.623 -0.208 1.057 2.186 0.145 -0.067 RESID 113 (Q): -1.369 0.065 0.695 -0.283 -0.203 -0.004 RESID 114 (V): 0.666 0.036 0.161 -1.017 0.107 -0.795 RESID 115 (C): -0.052 -0.084 0.878 1.262 0.536 0.200 RESID 116 (V): -0.092 0.071 1.154 -0.272 -0.092 0.195 RESID 117 (K): -0.055 0.241 -0.737 -1.420 0.898 -0.603 RESID 118 (G): 0.009 ----- -0.297 -1.073 ----- 0.329 RESID 119 (G): 1.397 ----- -0.021 1.324 ----- 0.094 RESID 120 (A): 1.381 -0.055 1.637 0.952 -0.812 0.145 RESID 121 (C): -1.422 0.215 -0.042 -2.712 0.016 0.106 RESID 122 (G): -5.246 ----- 0.802 0.694 ----- -0.216 RESID 123 (E): -0.237 0.012 1.016 0.816 0.223 0.807 RESID 124 (G): -1.478 ----- -0.008 0.684 ----- 0.066 RESID 125 (H): -0.165 ----- ----- -2.703 -0.214 0.378 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 112 Average Difference: 0.447 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 134 Average Difference: -0.058 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 114 Average Difference: -0.351 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 124 Average Difference: -0.034 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 113 Average Difference: -0.528 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 112 Average Difference: -0.029 +/- 0.522 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.709 -0.659 RESID 2 (S): CA 57.351 57.351 58.432 -1.081 RESID 2 (S): CB 63.259 63.259 64.320 -1.061 RESID 3 (L): HA 4.302 4.302 4.845 -0.542 RESID 3 (L): C 175.706 175.706 175.607 0.099 RESID 3 (L): CA 55.286 55.286 53.816 1.470 RESID 3 (L): CB 42.920 42.920 45.807 -2.887 RESID 4 (R): N 127.222 127.222 122.603 4.619 RESID 4 (R): HA 4.318 4.318 4.372 -0.054 RESID 4 (R): C 173.862 173.862 174.653 -0.791 RESID 4 (R): CA 54.980 54.980 54.146 0.834 RESID 4 (R): CB 31.326 31.326 28.942 2.384 RESID 4 (R): H 8.502 8.502 8.299 0.203 RESID 5 (W): N 123.052 123.052 126.114 -3.062 RESID 5 (W): HA 5.000 5.000 4.981 0.019 RESID 5 (W): C 176.309 176.309 176.278 0.031 RESID 5 (W): CA 54.681 54.681 56.064 -1.383 RESID 5 (W): CB 30.890 30.890 29.855 1.035 RESID 5 (W): H 8.184 8.184 8.318 -0.134 RESID 6 (Y): N 120.957 120.957 123.845 -2.888 RESID 6 (Y): HA 4.979 4.979 5.006 -0.027 RESID 6 (Y): CA 57.184 57.184 55.809 1.375 RESID 6 (Y): CB 41.337 41.337 40.738 0.599 RESID 6 (Y): H 8.818 8.818 9.350 -0.532 RESID 7 (P): HA 4.910 4.910 4.621 0.289 RESID 7 (P): C 177.869 177.869 177.429 0.440 RESID 7 (P): CA 62.578 62.578 62.809 -0.230 RESID 7 (P): CB 32.945 32.945 32.628 0.317 RESID 8 (Y): N 122.256 122.256 124.158 -1.902 RESID 8 (Y): HA 4.043 4.043 4.053 -0.010 RESID 8 (Y): CA 64.075 64.075 64.294 -0.219 RESID 8 (Y): CB 36.854 36.854 36.054 0.800 RESID 8 (Y): H 9.408 9.408 9.222 0.186 RESID 9 (P): HA 4.042 4.042 4.072 -0.030 RESID 9 (P): C 180.472 180.472 179.062 1.410 RESID 9 (P): CA 66.386 66.386 66.114 0.272 RESID 9 (P): CB 30.526 30.526 31.041 -0.515 RESID 10 (E): N 118.047 118.047 118.362 -0.315 RESID 10 (E): HA 4.054 4.054 4.067 -0.013 RESID 10 (E): C 178.293 178.293 178.297 -0.004 RESID 10 (E): CA 59.030 59.030 58.865 0.165 RESID 10 (E): CB 30.309 30.309 29.085 1.224 RESID 10 (E): H 7.093 7.093 7.732 -0.639 RESID 11 (A): N 121.740 121.740 122.700 -0.960 RESID 11 (A): HA 3.621 3.621 4.021 -0.400 RESID 11 (A): C 178.890 178.890 179.849 -0.959 RESID 11 (A): CA 54.519 54.519 55.415 -0.896 RESID 11 (A): CB 19.045 19.045 18.381 0.664 RESID 11 (A): H 8.447 8.447 8.689 -0.242 RESID 12 (L): N 115.622 115.622 118.721 -3.099 RESID 12 (L): HA 3.451 3.451 3.840 -0.389 RESID 12 (L): C 179.331 179.331 179.110 0.221 RESID 12 (L): CA 58.523 58.523 58.119 0.404 RESID 12 (L): CB 40.445 40.445 41.103 -0.658 RESID 12 (L): H 7.354 7.354 7.613 -0.259 RESID 13 (A): N 120.240 120.240 122.410 -2.170 RESID 13 (A): HA 4.175 4.175 4.143 0.032 RESID 13 (A): C 181.630 181.630 179.743 1.887 RESID 13 (A): CA 55.325 55.325 55.125 0.200 RESID 13 (A): CB 18.155 18.155 18.268 -0.113 RESID 13 (A): H 7.201 7.201 7.582 -0.381 RESID 14 (L): N 120.757 120.757 120.702 0.055 RESID 14 (L): HA 4.087 4.087 4.030 0.057 RESID 14 (L): C 179.635 179.635 178.981 0.654 RESID 14 (L): CA 57.688 57.688 58.209 -0.521 RESID 14 (L): CB 42.792 42.792 41.649 1.143 RESID 14 (L): H 8.202 8.202 8.669 -0.467 RESID 15 (A): N 121.483 121.483 119.761 1.722 RESID 15 (A): HA 3.874 3.874 3.980 -0.106 RESID 15 (A): C 180.839 180.839 179.771 1.068 RESID 15 (A): CA 56.248 56.248 55.330 0.918 RESID 15 (A): CB 19.636 19.636 18.327 1.309 RESID 15 (A): H 8.594 8.594 7.840 0.754 RESID 16 (Q): N 117.131 117.131 119.504 -2.373 RESID 16 (Q): HA 3.969 3.969 4.008 -0.039 RESID 16 (Q): C 178.701 178.701 177.635 1.066 RESID 16 (Q): CA 59.153 59.153 58.558 0.595 RESID 16 (Q): CB 28.879 28.879 28.782 0.097 RESID 16 (Q): H 8.609 8.609 8.265 0.344 RESID 17 (A): N 120.088 120.088 119.606 0.482 RESID 17 (A): HA 4.119 4.119 4.226 -0.107 RESID 17 (A): C 179.305 179.305 178.471 0.834 RESID 17 (A): CA 54.619 54.619 53.686 0.933 RESID 17 (A): CB 18.263 18.263 19.105 -0.842 RESID 17 (A): H 7.635 7.635 8.083 -0.448 RESID 18 (H): N 111.636 111.636 114.427 -2.791 RESID 18 (H): HA 4.812 4.812 4.678 0.135 RESID 18 (H): C 175.021 175.021 175.675 -0.654 RESID 18 (H): CA 55.537 55.537 55.980 -0.443 RESID 18 (H): CB 31.211 31.211 31.296 -0.084 RESID 18 (H): H 7.728 7.728 7.690 0.038 RESID 19 (G): N 111.899 111.899 108.717 3.182 RESID 19 (G): C 175.071 175.071 174.267 0.804 RESID 19 (G): CA 47.655 47.655 45.719 1.936 RESID 19 (G): H 7.886 7.886 8.077 -0.191 RESID 20 (R): N 118.442 118.442 118.933 -0.491 RESID 20 (R): HA 4.611 4.611 4.484 0.127 RESID 20 (R): C 174.586 174.586 174.956 -0.370 RESID 20 (R): CA 54.512 54.512 53.510 1.002 RESID 20 (R): CB 34.275 34.275 32.172 2.103 RESID 20 (R): H 8.239 8.239 8.166 0.073 RESID 21 (M): N 115.457 115.457 119.160 -3.703 RESID 21 (M): HA 4.870 4.870 4.699 0.171 RESID 21 (M): C 175.707 175.707 174.464 1.243 RESID 21 (M): CA 56.111 56.111 54.707 1.404 RESID 21 (M): CB 35.717 35.717 36.399 -0.682 RESID 21 (M): H 7.193 7.193 8.538 -1.345 RESID 22 (V): N 119.607 119.607 123.223 -3.616 RESID 22 (V): HA 5.310 5.310 4.773 0.537 RESID 22 (V): C 176.506 176.506 174.667 1.839 RESID 22 (V): CA 60.429 60.429 61.177 -0.748 RESID 22 (V): CB 35.658 35.658 33.274 2.384 RESID 22 (V): H 9.034 9.034 9.240 -0.206 RESID 23 (M): N 126.309 126.309 129.291 -2.982 RESID 23 (M): HA 4.878 4.878 4.848 0.030 RESID 23 (M): C 173.960 173.960 174.278 -0.318 RESID 23 (M): CA 54.184 54.184 54.317 -0.133 RESID 23 (M): CB 36.920 36.920 34.064 2.856 RESID 23 (M): H 8.704 8.704 9.098 -0.394 RESID 24 (V): N 128.959 128.959 129.201 -0.242 RESID 24 (V): HA 4.338 4.338 4.026 0.312 RESID 24 (V): C 174.245 174.245 173.942 0.303 RESID 24 (V): CA 61.753 61.753 62.436 -0.683 RESID 24 (V): CB 31.821 31.821 31.038 0.783 RESID 24 (V): H 9.908 9.908 9.160 0.748 RESID 25 (Y): N 129.726 129.726 130.259 -0.533 RESID 25 (Y): HA 5.227 5.227 5.203 0.024 RESID 25 (Y): C 173.393 173.393 174.007 -0.614 RESID 25 (Y): CA 53.083 53.083 55.490 -2.407 RESID 25 (Y): CB 39.518 39.518 40.313 -0.795 RESID 25 (Y): H 9.031 9.031 8.559 0.472 RESID 26 (F): N 126.719 126.719 127.434 -0.715 RESID 26 (F): HA 5.095 5.095 4.635 0.460 RESID 26 (F): C 174.151 174.151 174.908 -0.757 RESID 26 (F): CA 57.438 57.438 57.440 -0.002 RESID 26 (F): CB 39.624 39.624 38.310 1.314 RESID 26 (F): H 9.162 9.162 8.950 0.212 RESID 27 (H): N 118.311 118.311 120.254 -1.943 RESID 27 (H): HA 5.162 5.162 4.938 0.224 RESID 27 (H): C 173.044 173.044 173.543 -0.499 RESID 27 (H): CA 53.460 53.460 53.371 0.089 RESID 27 (H): CB 35.088 35.088 33.047 2.041 RESID 27 (H): H 8.168 8.168 8.990 -0.822 RESID 28 (S): N 112.150 112.150 114.565 -2.415 RESID 28 (S): HA 4.790 4.790 5.463 -0.673 RESID 28 (S): C 176.815 176.815 175.398 1.417 RESID 28 (S): CA 56.260 56.260 55.305 0.955 RESID 28 (S): CB 65.470 65.470 65.418 0.052 RESID 28 (S): H 7.545 7.545 8.736 -1.191 RESID 29 (E): N 130.603 130.603 122.711 7.892 RESID 29 (E): HA 4.100 4.100 4.375 -0.275 RESID 29 (E): C 176.980 176.980 176.920 0.060 RESID 29 (E): CA 58.670 58.670 57.213 1.457 RESID 29 (E): CB 29.639 29.639 29.553 0.086 RESID 29 (E): H 9.681 9.681 9.348 0.333 RESID 30 (H): N 114.752 114.752 118.625 -3.873 RESID 30 (H): HA 4.694 4.694 4.719 -0.025 RESID 30 (H): C 173.679 173.679 175.275 -1.596 RESID 30 (H): CA 54.393 54.393 55.827 -1.433 RESID 30 (H): CB 29.372 29.372 30.074 -0.702 RESID 30 (H): H 8.226 8.226 8.212 0.014 RESID 31 (C): N 124.685 124.685 119.253 5.432 RESID 31 (C): HA 4.946 4.946 4.612 0.334 RESID 31 (C): C 175.771 175.771 174.561 1.210 RESID 31 (C): CA 56.116 56.116 56.381 -0.265 RESID 31 (C): CB 31.415 31.415 27.212 4.202 RESID 31 (C): H 7.091 7.091 7.370 -0.279 RESID 32 (P): HA 4.334 4.334 4.407 -0.073 RESID 32 (P): C 179.352 179.352 177.599 1.753 RESID 32 (P): CA 64.193 64.193 63.957 0.236 RESID 32 (P): CB 32.072 32.072 32.063 0.009 RESID 33 (Y): N 125.092 125.092 119.497 5.595 RESID 33 (Y): HA 4.495 4.495 4.407 0.088 RESID 33 (Y): C 179.457 179.457 177.368 2.089 RESID 33 (Y): CA 60.880 60.880 60.197 0.683 RESID 33 (Y): CB 38.345 38.345 38.386 -0.041 RESID 33 (Y): H 8.621 8.621 8.711 -0.090 RESID 34 (C): N 127.272 127.272 118.397 8.875 RESID 34 (C): HA 4.335 4.335 4.172 0.163 RESID 34 (C): C 176.672 176.672 176.405 0.267 RESID 34 (C): CA 64.159 64.159 61.422 2.737 RESID 34 (C): CB 28.877 28.877 27.546 1.331 RESID 34 (C): H 9.440 9.440 8.509 0.931 RESID 35 (Q): N 118.373 118.373 119.032 -0.659 RESID 35 (Q): HA 4.059 4.059 3.868 0.191 RESID 35 (Q): CA 59.374 59.374 59.239 0.135 RESID 35 (Q): CB 27.576 27.576 27.858 -0.282 RESID 35 (Q): H 7.866 7.866 7.883 -0.017 RESID 36 (Q): HA 4.246 4.246 4.370 -0.124 RESID 36 (Q): C 178.881 178.881 178.594 0.287 RESID 36 (Q): CA 59.626 59.626 58.628 0.998 RESID 36 (Q): CB 28.605 28.605 28.540 0.065 RESID 37 (M): N 117.759 117.759 119.460 -1.701 RESID 37 (M): HA 4.488 4.488 4.082 0.406 RESID 37 (M): C 179.838 179.838 178.310 1.528 RESID 37 (M): CA 57.229 57.229 59.715 -2.486 RESID 37 (M): CB 29.983 29.983 32.674 -2.691 RESID 37 (M): H 8.125 8.125 7.562 0.563 RESID 38 (N): N 122.249 122.249 117.507 4.742 RESID 38 (N): HA 4.362 4.362 4.392 -0.030 RESID 38 (N): C 177.355 177.355 177.166 0.189 RESID 38 (N): CA 56.435 56.435 57.102 -0.667 RESID 38 (N): CB 37.512 37.512 38.722 -1.210 RESID 38 (N): H 9.245 9.245 8.927 0.318 RESID 39 (T): N 113.554 113.554 115.347 -1.793 RESID 39 (T): HA 3.853 3.853 3.904 -0.051 RESID 39 (T): C 176.277 176.277 175.348 0.929 RESID 39 (T): CA 65.843 65.843 66.029 -0.186 RESID 39 (T): CB 69.595 69.595 68.450 1.145 RESID 39 (T): H 8.034 8.034 7.400 0.634 RESID 40 (F): N 116.394 116.394 118.223 -1.829 RESID 40 (F): HA 4.820 4.820 4.506 0.314 RESID 40 (F): C 176.255 176.255 177.078 -0.823 RESID 40 (F): CA 59.715 59.715 61.083 -1.368 RESID 40 (F): CB 40.885 40.885 39.038 1.847 RESID 40 (F): H 8.309 8.309 7.890 0.419 RESID 41 (V): N 117.246 117.246 119.090 -1.844 RESID 41 (V): HA 4.306 4.306 3.729 0.577 RESID 41 (V): C 176.704 176.704 178.495 -1.791 RESID 41 (V): CA 65.839 65.839 66.907 -1.068 RESID 41 (V): CB 33.639 33.639 31.660 1.979 RESID 41 (V): H 7.678 7.678 7.712 -0.034 RESID 42 (L): N 117.179 117.179 117.354 -0.175 RESID 42 (L): HA 3.948 3.948 4.147 -0.199 RESID 42 (L): C 175.837 175.837 176.876 -1.039 RESID 42 (L): CA 57.296 57.296 55.958 1.339 RESID 42 (L): CB 41.115 41.115 41.874 -0.759 RESID 42 (L): H 8.882 8.882 8.653 0.229 RESID 43 (S): N 105.494 105.494 111.978 -6.484 RESID 43 (S): HA 4.408 4.408 4.489 -0.081 RESID 43 (S): C 175.397 175.397 173.901 1.496 RESID 43 (S): CA 57.144 57.144 58.958 -1.814 RESID 43 (S): CB 64.117 64.117 63.910 0.207 RESID 43 (S): H 6.785 6.785 7.336 -0.551 RESID 44 (D): N 126.617 126.617 123.775 2.842 RESID 44 (D): HA 4.811 4.811 4.592 0.219 RESID 44 (D): C 175.644 175.644 176.079 -0.435 RESID 44 (D): CA 52.673 52.673 53.223 -0.550 RESID 44 (D): CB 43.673 43.673 42.027 1.646 RESID 44 (D): H 7.443 7.443 7.376 0.067 RESID 45 (P): HA 4.352 4.352 4.294 0.058 RESID 45 (P): C 178.792 178.792 178.211 0.581 RESID 45 (P): CA 65.759 65.759 65.100 0.659 RESID 45 (P): CB 32.339 32.339 32.070 0.269 RESID 46 (G): N 107.270 107.270 105.861 1.409 RESID 46 (G): C 176.799 176.799 176.333 0.466 RESID 46 (G): CA 47.028 47.028 46.855 0.173 RESID 46 (G): H 8.161 8.161 8.439 -0.278 RESID 47 (V): N 124.473 124.473 122.406 2.067 RESID 47 (V): HA 3.595 3.595 3.675 -0.080 RESID 47 (V): C 177.886 177.886 178.062 -0.176 RESID 47 (V): CA 66.500 66.500 65.914 0.586 RESID 47 (V): CB 32.425 32.425 31.552 0.873 RESID 47 (V): H 8.344 8.344 8.397 -0.053 RESID 48 (S): N 113.807 113.807 116.529 -2.722 RESID 48 (S): HA 4.053 4.053 4.084 -0.031 RESID 48 (S): C 176.889 176.889 176.601 0.288 RESID 48 (S): CA 62.777 62.777 62.554 0.223 RESID 48 (S): CB 62.884 62.884 62.836 0.048 RESID 48 (S): H 9.023 9.023 8.572 0.451 RESID 49 (R): N 119.875 119.875 120.535 -0.660 RESID 49 (R): HA 4.164 4.164 4.070 0.094 RESID 49 (R): C 179.398 179.398 178.612 0.786 RESID 49 (R): CA 59.558 59.558 59.090 0.467 RESID 49 (R): CB 30.247 30.247 30.118 0.129 RESID 49 (R): H 8.081 8.081 7.975 0.106 RESID 50 (L): N 121.717 121.717 120.302 1.415 RESID 50 (L): HA 4.379 4.379 4.085 0.294 RESID 50 (L): C 179.482 179.482 178.804 0.678 RESID 50 (L): CA 58.206 58.206 57.559 0.646 RESID 50 (L): CB 41.835 41.835 41.889 -0.054 RESID 50 (L): H 7.291 7.291 7.637 -0.346 RESID 51 (L): N 118.677 118.677 118.486 0.191 RESID 51 (L): HA 4.290 4.290 4.025 0.265 RESID 51 (L): C 179.233 179.233 179.418 -0.185 RESID 51 (L): CA 58.343 58.343 56.841 1.502 RESID 51 (L): CB 42.386 42.386 40.195 2.191 RESID 51 (L): H 8.358 8.358 7.604 0.754 RESID 52 (E): N 116.437 116.437 117.826 -1.389 RESID 52 (E): HA 4.168 4.168 4.007 0.161 RESID 52 (E): C 178.898 178.898 178.305 0.593 RESID 52 (E): CA 58.993 58.993 59.294 -0.301 RESID 52 (E): CB 30.205 30.205 29.316 0.889 RESID 52 (E): H 8.715 8.715 8.786 -0.071 RESID 53 (A): N 119.092 119.092 119.440 -0.348 RESID 53 (A): HA 4.427 4.427 4.355 0.072 RESID 53 (A): C 180.298 180.298 178.179 2.119 RESID 53 (A): CA 54.563 54.563 54.568 -0.005 RESID 53 (A): CB 20.218 20.218 19.791 0.427 RESID 53 (A): H 7.782 7.782 7.751 0.031 RESID 54 (R): N 111.562 111.562 113.133 -1.571 RESID 54 (R): HA 4.655 4.655 4.544 0.111 RESID 54 (R): C 175.560 175.560 174.259 1.301 RESID 54 (R): CA 55.031 55.031 55.014 0.017 RESID 54 (R): CB 33.337 33.337 30.635 2.702 RESID 54 (R): H 7.740 7.740 7.847 -0.107 RESID 55 (F): N 117.038 117.038 120.712 -3.674 RESID 55 (F): HA 5.662 5.662 5.584 0.078 RESID 55 (F): CA 56.828 56.828 57.021 -0.193 RESID 55 (F): CB 43.282 43.282 43.355 -0.073 RESID 55 (F): H 8.555 8.555 8.591 -0.036 RESID 56 (V): N 121.038 121.038 122.580 -1.542 RESID 56 (V): HA 4.325 4.325 4.426 -0.101 RESID 56 (V): C 175.305 175.305 174.826 0.479 RESID 56 (V): CA 62.946 62.946 61.526 1.420 RESID 56 (V): CB 34.505 34.505 33.873 0.632 RESID 56 (V): H 8.817 8.817 9.408 -0.591 RESID 57 (V): N 125.781 125.781 128.240 -2.459 RESID 57 (V): HA 4.976 4.976 4.377 0.599 RESID 57 (V): C 174.535 174.535 174.482 0.053 RESID 57 (V): CA 61.390 61.390 61.002 0.388 RESID 57 (V): CB 32.936 32.936 32.227 0.709 RESID 57 (V): H 9.498 9.498 8.148 1.350 RESID 58 (A): N 128.137 128.137 131.181 -3.044 RESID 58 (A): HA 5.621 5.621 5.547 0.074 RESID 58 (A): C 175.953 175.953 177.102 -1.149 RESID 58 (A): CA 48.764 48.764 49.607 -0.843 RESID 58 (A): CB 21.715 21.715 20.721 0.994 RESID 58 (A): H 9.062 9.062 9.162 -0.100 RESID 59 (S): N 117.343 117.343 121.448 -4.105 RESID 59 (S): HA 4.693 4.693 4.960 -0.267 RESID 59 (S): C 174.092 174.092 174.190 -0.098 RESID 59 (S): CA 56.135 56.135 57.808 -1.673 RESID 59 (S): CB 63.731 63.731 63.132 0.599 RESID 59 (S): H 8.676 8.676 9.089 -0.413 RESID 60 (V): N 129.829 129.829 126.914 2.915 RESID 60 (V): HA 3.929 3.929 4.226 -0.297 RESID 60 (V): C 172.999 172.999 174.347 -1.348 RESID 60 (V): CA 61.522 61.522 61.160 0.361 RESID 60 (V): CB 33.335 33.335 32.466 0.869 RESID 60 (V): H 8.716 8.716 8.286 0.430 RESID 61 (S): N 119.457 119.457 123.456 -3.999 RESID 61 (S): HA 4.211 4.211 4.631 -0.420 RESID 61 (S): C 178.511 178.511 176.204 2.307 RESID 61 (S): CA 55.404 55.404 56.917 -1.513 RESID 61 (S): CB 63.080 63.080 63.560 -0.480 RESID 61 (S): H 8.250 8.250 8.412 -0.162 RESID 62 (V): N 123.331 123.331 126.251 -2.920 RESID 62 (V): HA 4.041 4.041 3.600 0.441 RESID 62 (V): C 174.434 174.434 176.177 -1.743 RESID 62 (V): CA 62.777 62.777 65.526 -2.749 RESID 62 (V): CB 29.867 29.867 31.515 -1.648 RESID 62 (V): H 8.954 8.954 8.592 0.362 RESID 63 (D): N 119.953 119.953 117.160 2.793 RESID 63 (D): HA 4.719 4.719 4.610 0.109 RESID 63 (D): C 175.930 175.930 176.599 -0.669 RESID 63 (D): CA 54.930 54.930 55.654 -0.724 RESID 63 (D): CB 41.218 41.218 41.170 0.048 RESID 63 (D): H 7.966 7.966 8.292 -0.326 RESID 64 (T): N 108.822 108.822 111.623 -2.801 RESID 64 (T): HA 4.963 4.963 4.746 0.217 RESID 64 (T): C 173.012 173.012 173.659 -0.647 RESID 64 (T): CA 58.176 58.176 58.782 -0.606 RESID 64 (T): CB 70.326 70.326 69.521 0.805 RESID 64 (T): H 7.315 7.315 7.466 -0.151 RESID 65 (P): HA 4.288 4.288 4.083 0.205 RESID 65 (P): C 180.307 180.307 178.358 1.949 RESID 65 (P): CA 65.841 65.841 66.145 -0.304 RESID 65 (P): CB 31.961 31.961 31.520 0.442 RESID 66 (E): N 118.398 118.398 117.863 0.535 RESID 66 (E): HA 4.161 4.161 4.121 0.040 RESID 66 (E): C 179.940 179.940 178.858 1.082 RESID 66 (E): CA 59.939 59.939 59.614 0.325 RESID 66 (E): CB 28.871 28.871 27.730 1.141 RESID 66 (E): H 9.304 9.304 8.919 0.385 RESID 67 (G): N 110.592 110.592 108.644 1.948 RESID 67 (G): C 176.529 176.529 176.433 0.096 RESID 67 (G): CA 46.864 46.864 46.283 0.581 RESID 67 (G): H 8.172 8.172 7.688 0.484 RESID 68 (Q): N 121.948 121.948 121.631 0.317 RESID 68 (Q): HA 4.013 4.013 3.949 0.064 RESID 68 (Q): C 179.366 179.366 178.457 0.909 RESID 68 (Q): CA 59.191 59.191 58.920 0.271 RESID 68 (Q): CB 27.934 27.934 28.690 -0.756 RESID 68 (Q): H 8.504 8.504 8.680 -0.176 RESID 69 (E): N 120.280 120.280 120.928 -0.648 RESID 69 (E): HA 4.170 4.170 4.084 0.086 RESID 69 (E): C 179.360 179.360 178.734 0.626 RESID 69 (E): CA 59.490 59.490 59.095 0.395 RESID 69 (E): CB 28.931 28.931 29.102 -0.171 RESID 69 (E): H 7.815 7.815 8.356 -0.541 RESID 70 (L): N 121.041 121.041 120.385 0.656 RESID 70 (L): HA 4.116 4.116 4.208 -0.092 RESID 70 (L): C 178.961 178.961 179.229 -0.268 RESID 70 (L): CA 58.193 58.193 58.192 0.001 RESID 70 (L): CB 42.727 42.727 41.490 1.237 RESID 70 (L): H 7.758 7.758 7.745 0.013 RESID 71 (A): N 122.094 122.094 122.051 0.043 RESID 71 (A): HA 3.573 3.573 3.997 -0.424 RESID 71 (A): C 179.966 179.966 179.510 0.456 RESID 71 (A): CA 55.038 55.038 55.501 -0.463 RESID 71 (A): CB 17.419 17.419 18.233 -0.814 RESID 71 (A): H 8.745 8.745 8.691 0.054 RESID 72 (R): N 118.463 118.463 117.554 0.909 RESID 72 (R): HA 4.121 4.121 4.076 0.045 RESID 72 (R): C 180.905 180.905 178.592 2.313 RESID 72 (R): CA 59.524 59.524 58.564 0.960 RESID 72 (R): CB 30.302 30.302 29.909 0.393 RESID 72 (R): H 7.862 7.862 8.036 -0.174 RESID 73 (R): N 122.223 122.223 121.439 0.784 RESID 73 (R): HA 3.958 3.958 4.015 -0.057 RESID 73 (R): C 178.562 178.562 178.016 0.546 RESID 73 (R): CA 59.538 59.538 58.859 0.679 RESID 73 (R): CB 30.191 30.191 30.192 -0.001 RESID 73 (R): H 8.189 8.189 8.231 -0.042 RESID 74 (Y): N 114.319 114.319 116.402 -2.083 RESID 74 (Y): HA 4.401 4.401 4.489 -0.088 RESID 74 (Y): C 174.321 174.321 174.773 -0.452 RESID 74 (Y): CA 59.784 59.784 59.132 0.652 RESID 74 (Y): CB 39.264 39.264 39.054 0.210 RESID 74 (Y): H 8.047 8.047 8.444 -0.397 RESID 75 (R): N 119.572 119.572 116.382 3.190 RESID 75 (R): HA 3.869 3.869 4.063 -0.194 RESID 75 (R): C 175.880 175.880 174.310 1.570 RESID 75 (R): CA 56.840 56.840 56.670 0.170 RESID 75 (R): CB 26.508 26.508 27.329 -0.821 RESID 75 (R): H 7.865 7.865 7.635 0.230 RESID 76 (V): N 119.885 119.885 121.296 -1.411 RESID 76 (V): HA 3.791 3.791 4.171 -0.380 RESID 76 (V): C 176.374 176.374 174.041 2.333 RESID 76 (V): CA 60.756 60.756 58.285 2.470 RESID 76 (V): CB 31.913 31.913 32.961 -1.048 RESID 76 (V): H 8.024 8.024 8.204 -0.180 RESID 77 (P): HA 4.397 4.397 4.303 0.094 RESID 77 (P): C 175.829 175.829 176.600 -0.771 RESID 77 (P): CA 63.462 63.462 63.917 -0.455 RESID 77 (P): CB 31.757 31.757 32.201 -0.444 RESID 78 (G): N 105.453 105.453 104.876 0.577 RESID 78 (G): C 171.794 171.794 172.853 -1.059 RESID 78 (G): CA 44.609 44.609 45.370 -0.761 RESID 78 (G): H 6.725 6.725 8.735 -2.010 RESID 79 (T): N 110.056 110.056 114.426 -4.370 RESID 79 (T): HA 4.886 4.886 4.839 0.047 RESID 79 (T): CA 57.957 57.957 59.778 -1.821 RESID 79 (T): CB 70.685 70.685 71.762 -1.077 RESID 79 (T): H 8.771 8.771 7.975 0.796 RESID 80 (P): HA 5.079 5.079 4.453 0.626 RESID 80 (P): C 176.536 176.536 175.584 0.952 RESID 80 (P): CA 62.559 62.559 61.803 0.756 RESID 80 (P): CB 35.671 35.671 32.596 3.075 RESID 81 (T): N 116.755 116.755 118.776 -2.021 RESID 81 (T): HA 5.425 5.425 5.126 0.299 RESID 81 (T): C 171.960 171.960 173.105 -1.145 RESID 81 (T): CA 63.540 63.540 61.344 2.196 RESID 81 (T): CB 71.840 71.840 71.141 0.699 RESID 81 (T): H 8.176 8.176 7.794 0.382 RESID 82 (F): N 126.263 126.263 126.876 -0.613 RESID 82 (F): HA 5.636 5.636 5.010 0.626 RESID 82 (F): C 174.738 174.738 174.443 0.295 RESID 82 (F): CA 55.770 55.770 56.493 -0.723 RESID 82 (F): CB 41.280 41.280 40.468 0.812 RESID 82 (F): H 9.540 9.540 9.343 0.197 RESID 83 (V): N 123.703 123.703 123.687 0.016 RESID 83 (V): HA 4.541 4.541 5.036 -0.495 RESID 83 (V): C 174.159 174.159 174.587 -0.428 RESID 83 (V): CA 62.029 62.029 61.286 0.743 RESID 83 (V): CB 35.107 35.107 33.644 1.463 RESID 83 (V): H 9.208 9.208 9.086 0.122 RESID 84 (F): N 126.003 126.003 127.413 -1.410 RESID 84 (F): HA 5.810 5.810 5.441 0.369 RESID 84 (F): C 175.481 175.481 175.095 0.386 RESID 84 (F): CA 57.253 57.253 56.709 0.544 RESID 84 (F): CB 41.812 41.812 40.633 1.179 RESID 84 (F): H 8.878 8.878 9.519 -0.641 RESID 85 (L): N 123.597 123.597 124.399 -0.802 RESID 85 (L): HA 5.894 5.894 5.692 0.202 RESID 85 (L): C 176.528 176.528 176.159 0.369 RESID 85 (L): CA 53.370 53.370 53.609 -0.239 RESID 85 (L): CB 48.199 48.199 44.718 3.481 RESID 85 (L): H 9.604 9.604 9.427 0.177 RESID 86 (V): N 118.274 118.274 123.609 -5.335 RESID 86 (V): HA 5.218 5.218 4.618 0.600 RESID 86 (V): CA 57.561 57.561 59.170 -1.609 RESID 86 (V): CB 35.493 35.493 33.451 2.042 RESID 86 (V): H 9.457 9.457 9.229 0.228 RESID 87 (P): HA 3.948 3.948 4.374 -0.426 RESID 87 (P): C 177.132 177.132 175.861 1.271 RESID 87 (P): CA 62.363 62.363 61.796 0.567 RESID 87 (P): CB 30.658 30.658 30.840 -0.181 RESID 88 (K): N 124.554 124.554 122.554 2.000 RESID 88 (K): HA 4.279 4.279 4.442 -0.163 RESID 88 (K): C 175.739 175.739 175.925 -0.186 RESID 88 (K): CA 55.650 55.650 55.690 -0.040 RESID 88 (K): CB 34.698 34.698 34.833 -0.135 RESID 88 (K): H 8.119 8.119 8.325 -0.206 RESID 89 (A): N 130.786 130.786 126.631 4.155 RESID 89 (A): HA 3.970 3.970 3.927 0.043 RESID 89 (A): C 176.947 176.947 177.466 -0.519 RESID 89 (A): CA 53.190 53.190 53.738 -0.548 RESID 89 (A): CB 17.379 17.379 17.704 -0.325 RESID 89 (A): H 9.128 9.128 8.805 0.323 RESID 90 (G): N 106.698 106.698 106.623 0.075 RESID 90 (G): C 173.352 173.352 172.930 0.422 RESID 90 (G): CA 45.586 45.586 45.181 0.405 RESID 90 (G): H 8.393 8.393 8.136 0.257 RESID 91 (A): N 125.038 125.038 122.087 2.951 RESID 91 (A): HA 4.577 4.577 4.693 -0.116 RESID 91 (A): C 175.940 175.940 174.220 1.720 RESID 91 (A): CA 50.462 50.462 51.396 -0.934 RESID 91 (A): CB 20.652 20.652 20.973 -0.320 RESID 91 (A): H 7.788 7.788 7.743 0.045 RESID 92 (W): N 120.760 120.760 119.394 1.366 RESID 92 (W): HA 5.140 5.140 5.177 -0.037 RESID 92 (W): C 175.960 175.960 176.179 -0.219 RESID 92 (W): CA 56.851 56.851 56.214 0.637 RESID 92 (W): CB 32.673 32.673 31.483 1.190 RESID 92 (W): H 8.235 8.235 8.439 -0.204 RESID 93 (E): N 124.341 124.341 124.685 -0.344 RESID 93 (E): HA 4.861 4.861 4.655 0.206 RESID 93 (E): C 175.515 175.515 175.661 -0.146 RESID 93 (E): CA 54.779 54.779 55.090 -0.311 RESID 93 (E): CB 33.192 33.192 31.993 1.199 RESID 93 (E): H 9.264 9.264 9.181 0.083 RESID 94 (E): N 126.987 126.987 129.965 -2.978 RESID 94 (E): HA 5.197 5.197 4.605 0.592 RESID 94 (E): C 177.604 177.604 176.146 1.458 RESID 94 (E): CA 56.604 56.604 57.343 -0.739 RESID 94 (E): CB 30.078 30.078 29.368 0.710 RESID 94 (E): H 9.123 9.123 9.199 -0.076 RESID 95 (V): N 122.004 122.004 126.847 -4.843 RESID 95 (V): HA 4.692 4.692 4.379 0.313 RESID 95 (V): C 175.719 175.719 174.642 1.077 RESID 95 (V): CA 61.335 61.335 61.992 -0.657 RESID 95 (V): CB 33.265 33.265 33.426 -0.161 RESID 95 (V): H 9.099 9.099 8.796 0.302 RESID 96 (G): N 107.961 107.961 107.075 0.886 RESID 96 (G): C 171.052 171.052 172.078 -1.026 RESID 96 (G): CA 46.112 46.112 45.682 0.430 RESID 96 (G): H 7.754 7.754 7.610 0.144 RESID 97 (R): N 117.467 117.467 125.012 -7.545 RESID 97 (R): HA 5.677 5.677 5.682 -0.005 RESID 97 (R): C 174.403 174.403 175.501 -1.098 RESID 97 (R): CA 55.626 55.626 55.221 0.405 RESID 97 (R): CB 34.313 34.313 33.657 0.656 RESID 97 (R): H 8.489 8.489 8.542 -0.053 RESID 98 (L): N 122.922 122.922 124.586 -1.664 RESID 98 (L): HA 4.925 4.925 4.959 -0.034 RESID 98 (L): C 174.871 174.871 174.708 0.163 RESID 98 (L): CA 53.971 53.971 54.298 -0.327 RESID 98 (L): CB 46.542 46.542 46.412 0.130 RESID 98 (L): H 9.504 9.504 9.195 0.309 RESID 99 (F): N 124.212 124.212 122.433 1.779 RESID 99 (F): HA 5.648 5.648 5.803 -0.155 RESID 99 (F): CA 55.751 55.751 56.573 -0.822 RESID 99 (F): CB 41.232 41.232 42.913 -1.681 RESID 99 (F): H 9.146 9.146 8.775 0.371 RESID 100 (G): N 116.438 116.438 114.836 1.602 RESID 100 (G): C 173.343 173.343 172.796 0.547 RESID 100 (G): CA 43.436 43.436 45.271 -1.835 RESID 100 (G): H 8.464 8.464 7.581 0.883 RESID 101 (S): N 112.597 112.597 116.932 -4.335 RESID 101 (S): HA 4.616 4.616 4.727 -0.111 RESID 101 (S): C 175.075 175.075 172.710 2.365 RESID 101 (S): CA 58.288 58.288 58.145 0.142 RESID 101 (S): CB 64.305 64.305 64.111 0.194 RESID 101 (S): H 8.366 8.366 8.239 0.127 RESID 102 (R): N 119.662 119.662 122.495 -2.833 RESID 102 (R): HA 4.931 4.931 4.265 0.666 RESID 102 (R): CA 52.820 52.820 56.112 -3.292 RESID 102 (R): CB 31.442 31.442 29.441 2.001 RESID 102 (R): H 7.767 7.767 8.419 -0.652 RESID 103 (P): HA 4.551 4.551 4.625 -0.074 RESID 103 (P): C 177.345 177.345 178.307 -0.962 RESID 103 (P): CA 62.076 62.076 61.865 0.211 RESID 103 (P): CB 32.868 32.868 32.713 0.155 RESID 104 (R): N 121.205 121.205 121.041 0.164 RESID 104 (R): HA 3.932 3.932 3.849 0.083 RESID 104 (R): C 177.368 177.368 178.294 -0.926 RESID 104 (R): CA 60.911 60.911 60.677 0.234 RESID 104 (R): CB 30.164 30.164 30.022 0.142 RESID 104 (R): H 8.986 8.986 8.917 0.069 RESID 105 (A): N 119.508 119.508 119.235 0.273 RESID 105 (A): HA 4.109 4.109 4.201 -0.092 RESID 105 (A): C 181.065 181.065 179.949 1.116 RESID 105 (A): CA 55.745 55.745 54.922 0.823 RESID 105 (A): CB 18.296 18.296 17.967 0.329 RESID 105 (A): H 9.033 9.033 8.456 0.577 RESID 106 (E): N 117.537 117.537 119.553 -2.016 RESID 106 (E): HA 4.129 4.129 4.206 -0.077 RESID 106 (E): C 178.041 178.041 178.478 -0.437 RESID 106 (E): CA 58.793 58.793 58.063 0.730 RESID 106 (E): CB 30.234 30.234 29.625 0.609 RESID 106 (E): H 7.201 7.201 7.895 -0.694 RESID 107 (F): N 120.721 120.721 121.840 -1.119 RESID 107 (F): HA 4.184 4.184 4.065 0.119 RESID 107 (F): C 177.235 177.235 177.217 0.018 RESID 107 (F): CA 61.743 61.743 61.843 -0.100 RESID 107 (F): CB 40.083 40.083 39.194 0.889 RESID 107 (F): H 8.555 8.555 8.605 -0.050 RESID 108 (L): N 117.219 117.219 120.063 -2.844 RESID 108 (L): HA 3.831 3.831 3.694 0.137 RESID 108 (L): C 178.406 178.406 178.702 -0.296 RESID 108 (L): CA 58.484 58.484 58.215 0.269 RESID 108 (L): CB 42.152 42.152 41.449 0.703 RESID 108 (L): H 8.364 8.364 8.906 -0.542 RESID 109 (K): N 118.680 118.680 118.933 -0.253 RESID 109 (K): HA 3.901 3.901 3.847 0.054 RESID 109 (K): C 179.696 179.696 179.015 0.681 RESID 109 (K): CA 60.182 60.182 59.868 0.314 RESID 109 (K): CB 32.266 32.266 32.065 0.201 RESID 109 (K): H 7.330 7.330 7.620 -0.290 RESID 110 (E): N 119.802 119.802 120.381 -0.579 RESID 110 (E): HA 3.961 3.961 3.941 0.020 RESID 110 (E): C 179.903 179.903 178.626 1.277 RESID 110 (E): CA 59.124 59.124 58.837 0.287 RESID 110 (E): CB 28.772 28.772 29.046 -0.274 RESID 110 (E): H 8.077 8.077 7.878 0.199 RESID 111 (L): N 120.129 120.129 120.757 -0.628 RESID 111 (L): HA 3.532 3.532 3.506 0.026 RESID 111 (L): C 179.792 179.792 178.413 1.379 RESID 111 (L): CA 57.434 57.434 57.745 -0.311 RESID 111 (L): CB 42.728 42.728 41.260 1.468 RESID 111 (L): H 8.341 8.341 8.277 0.064 RESID 112 (R): N 118.350 118.350 118.612 -0.262 RESID 112 (R): HA 3.896 3.896 3.983 -0.087 RESID 112 (R): C 179.446 179.446 179.243 0.203 RESID 112 (R): CA 60.323 60.323 58.753 1.570 RESID 112 (R): CB 29.878 29.878 29.283 0.595 RESID 112 (R): H 8.166 8.166 8.123 0.043 RESID 113 (Q): N 118.358 118.358 118.907 -0.549 RESID 113 (Q): HA 4.093 4.093 4.095 -0.002 RESID 113 (Q): C 179.137 179.137 178.343 0.794 RESID 113 (Q): CA 58.831 58.831 58.695 0.136 RESID 113 (Q): CB 28.470 28.470 28.797 -0.327 RESID 113 (Q): H 7.842 7.842 7.542 0.300 RESID 114 (V): N 120.174 120.174 120.972 -0.798 RESID 114 (V): HA 3.651 3.651 3.557 0.094 RESID 114 (V): C 177.853 177.853 178.150 -0.297 RESID 114 (V): CA 66.063 66.063 66.924 -0.860 RESID 114 (V): CB 31.239 31.239 30.848 0.391 RESID 114 (V): H 7.947 7.947 8.522 -0.575 RESID 115 (C): N 117.549 117.549 115.879 1.670 RESID 115 (C): HA 4.080 4.080 4.165 -0.085 RESID 115 (C): C 177.204 177.204 176.001 1.203 RESID 115 (C): CA 63.574 63.574 63.694 -0.120 RESID 115 (C): CB 26.757 26.757 26.826 -0.069 RESID 115 (C): H 7.801 7.801 7.823 -0.022 RESID 116 (V): N 119.053 119.053 119.010 0.043 RESID 116 (V): HA 3.853 3.853 3.765 0.088 RESID 116 (V): C 178.840 178.840 177.506 1.334 RESID 116 (V): CA 65.442 65.442 66.016 -0.574 RESID 116 (V): CB 31.908 31.908 31.934 -0.026 RESID 116 (V): H 7.465 7.465 7.571 -0.106 RESID 117 (K): N 121.003 121.003 119.840 1.163 RESID 117 (K): HA 4.176 4.176 4.050 0.126 RESID 117 (K): C 178.689 178.689 178.560 0.129 RESID 117 (K): CA 58.555 58.555 59.893 -1.338 RESID 117 (K): CB 32.718 32.718 32.240 0.478 RESID 117 (K): H 7.915 7.915 8.496 -0.581 RESID 118 (G): N 106.132 106.132 104.245 1.887 RESID 118 (G): C 174.909 174.909 175.501 -0.592 RESID 118 (G): CA 45.964 45.964 46.047 -0.083 RESID 118 (G): H 8.472 8.472 7.869 0.603 RESID 119 (G): N 107.977 107.977 109.566 -1.589 RESID 119 (G): C 174.631 174.631 173.427 1.204 RESID 119 (G): CA 45.966 45.966 45.066 0.899 RESID 119 (G): H 7.791 7.791 7.743 0.048 RESID 120 (A): N 123.981 123.981 121.915 2.066 RESID 120 (A): HA 4.413 4.413 4.907 -0.494 RESID 120 (A): C 178.143 178.143 175.685 2.458 RESID 120 (A): CA 52.816 52.816 51.383 1.433 RESID 120 (A): CB 19.102 19.102 19.523 -0.421 RESID 120 (A): H 8.171 8.171 8.378 -0.207 RESID 121 (C): N 117.342 117.342 121.371 -4.029 RESID 121 (C): HA 4.510 4.510 4.827 -0.317 RESID 121 (C): C 175.318 175.318 174.144 1.174 RESID 121 (C): CA 58.974 58.974 58.919 0.055 RESID 121 (C): CB 28.109 28.109 29.119 -1.010 RESID 121 (C): H 8.200 8.200 8.930 -0.730 RESID 122 (G): N 110.351 110.351 108.638 1.713 RESID 122 (G): C 174.299 174.299 174.227 0.072 RESID 122 (G): CA 45.525 45.525 45.264 0.261 RESID 122 (G): H 8.367 8.367 8.427 -0.060 RESID 123 (E): N 120.589 120.589 120.970 -0.381 RESID 123 (E): HA 4.307 4.307 4.395 -0.088 RESID 123 (E): C 177.296 177.296 177.100 0.196 RESID 123 (E): CA 56.830 56.830 56.958 -0.127 RESID 123 (E): CB 30.461 30.461 30.173 0.288 RESID 123 (E): H 8.280 8.280 8.132 0.148 RESID 124 (G): N 109.521 109.521 107.113 2.408 RESID 124 (G): C 174.189 174.189 175.922 -1.733 RESID 124 (G): CA 45.540 45.540 45.062 0.478 RESID 124 (G): H 8.465 8.465 7.841 0.624 RESID 125 (H): N 118.418 118.418 121.461 -3.043 RESID 125 (H): CA 55.971 55.971 58.542 -2.571 RESID 125 (H): CB 30.073 30.073 30.318 -0.245 RESID 125 (H): H 8.244 8.244 8.562 -0.318 N HA C CA CB H RESID 3 (L): ----- -0.542 0.099 1.470 -2.887 ----- RESID 4 (R): 4.619 -0.054 -0.791 0.834 2.384 0.203 RESID 5 (W): -3.062 0.019 0.031 -1.383 1.035 -0.134 RESID 6 (Y): -2.888 -0.027 ----- 1.375 0.599 -0.532 RESID 7 (P): ----- 0.289 0.440 -0.230 0.317 ----- RESID 8 (Y): -1.902 -0.010 ----- -0.219 0.800 0.186 RESID 9 (P): ----- -0.030 1.410 0.272 -0.515 ----- RESID 10 (E): -0.315 -0.013 -0.004 0.165 1.224 -0.639 RESID 11 (A): -0.960 -0.400 -0.959 -0.896 0.664 -0.242 RESID 12 (L): -3.099 -0.389 0.221 0.404 -0.658 -0.259 RESID 13 (A): -2.170 0.032 1.887 0.200 -0.113 -0.381 RESID 14 (L): 0.055 0.057 0.654 -0.521 1.143 -0.467 RESID 15 (A): 1.722 -0.106 1.068 0.918 1.309 0.754 RESID 16 (Q): -2.373 -0.039 1.066 0.595 0.097 0.344 RESID 17 (A): 0.482 -0.107 0.834 0.933 -0.842 -0.448 RESID 18 (H): -2.791 0.135 -0.654 -0.443 -0.084 0.038 RESID 19 (G): 3.182 ----- 0.804 1.936 ----- -0.191 RESID 20 (R): -0.491 0.127 -0.370 1.002 2.103 0.073 RESID 21 (M): -3.703 0.171 1.243 1.404 -0.682 -1.345 RESID 22 (V): -3.616 0.537 1.839 -0.748 2.384 -0.206 RESID 23 (M): -2.982 0.030 -0.318 -0.133 2.856 -0.394 RESID 24 (V): -0.242 0.312 0.303 -0.683 0.783 0.748 RESID 25 (Y): -0.533 0.024 -0.614 -2.407 -0.795 0.472 RESID 26 (F): -0.715 0.460 -0.757 -0.002 1.314 0.212 RESID 27 (H): -1.943 0.224 -0.499 0.089 2.041 -0.822 RESID 28 (S): -2.415 -0.673 1.417 0.955 0.052 -1.191 RESID 29 (E): 7.892 -0.275 0.060 1.457 0.086 0.333 RESID 30 (H): -3.873 -0.025 -1.596 -1.433 -0.702 0.014 RESID 31 (C): 5.432 0.334 1.210 -0.265 4.202 -0.279 RESID 32 (P): ----- -0.073 1.753 0.236 0.009 ----- RESID 33 (Y): 5.595 0.088 2.089 0.683 -0.041 -0.090 RESID 34 (C): 8.875 0.163 0.267 2.737 1.331 0.931 RESID 35 (Q): -0.659 0.191 ----- 0.135 -0.282 -0.017 RESID 36 (Q): ----- -0.124 0.287 0.998 0.065 ----- RESID 37 (M): -1.701 0.406 1.528 -2.486 -2.691 0.563 RESID 38 (N): 4.742 -0.030 0.189 -0.667 -1.210 0.318 RESID 39 (T): -1.793 -0.051 0.929 -0.186 1.145 0.634 RESID 40 (F): -1.829 0.314 -0.823 -1.368 1.847 0.419 RESID 41 (V): -1.844 0.577 -1.791 -1.068 1.979 -0.034 RESID 42 (L): -0.175 -0.199 -1.039 1.339 -0.759 0.229 RESID 43 (S): -6.484 -0.081 1.496 -1.814 0.207 -0.551 RESID 44 (D): 2.842 0.219 -0.435 -0.550 1.646 0.067 RESID 45 (P): ----- 0.058 0.581 0.659 0.269 ----- RESID 46 (G): 1.409 ----- 0.466 0.173 ----- -0.278 RESID 47 (V): 2.067 -0.080 -0.176 0.586 0.873 -0.053 RESID 48 (S): -2.722 -0.031 0.288 0.223 0.048 0.451 RESID 49 (R): -0.660 0.094 0.786 0.467 0.129 0.106 RESID 50 (L): 1.415 0.294 0.678 0.646 -0.054 -0.346 RESID 51 (L): 0.191 0.265 -0.185 1.502 2.191 0.754 RESID 52 (E): -1.389 0.161 0.593 -0.301 0.889 -0.071 RESID 53 (A): -0.348 0.072 2.119 -0.005 0.427 0.031 RESID 54 (R): -1.571 0.111 1.301 0.017 2.702 -0.107 RESID 55 (F): -3.674 0.078 ----- -0.193 -0.073 -0.036 RESID 56 (V): -1.542 -0.101 0.479 1.420 0.632 -0.591 RESID 57 (V): -2.459 0.599 0.053 0.388 0.709 1.350 RESID 58 (A): -3.044 0.074 -1.149 -0.843 0.994 -0.100 RESID 59 (S): -4.105 -0.267 -0.098 -1.673 0.599 -0.413 RESID 60 (V): 2.915 -0.297 -1.348 0.361 0.869 0.430 RESID 61 (S): -3.999 -0.420 2.307 -1.513 -0.480 -0.162 RESID 62 (V): -2.920 0.441 -1.743 -2.749 -1.648 0.362 RESID 63 (D): 2.793 0.109 -0.669 -0.724 0.048 -0.326 RESID 64 (T): -2.801 0.217 -0.647 -0.606 0.805 -0.151 RESID 65 (P): ----- 0.205 1.949 -0.304 0.442 ----- RESID 66 (E): 0.535 0.040 1.082 0.325 1.141 0.385 RESID 67 (G): 1.948 ----- 0.096 0.581 ----- 0.484 RESID 68 (Q): 0.317 0.064 0.909 0.271 -0.756 -0.176 RESID 69 (E): -0.648 0.086 0.626 0.395 -0.171 -0.541 RESID 70 (L): 0.656 -0.092 -0.268 0.001 1.237 0.013 RESID 71 (A): 0.043 -0.424 0.456 -0.463 -0.814 0.054 RESID 72 (R): 0.909 0.045 2.313 0.960 0.393 -0.174 RESID 73 (R): 0.784 -0.057 0.546 0.679 -0.001 -0.042 RESID 74 (Y): -2.083 -0.088 -0.452 0.652 0.210 -0.397 RESID 75 (R): 3.190 -0.194 1.570 0.170 -0.821 0.230 RESID 76 (V): -1.411 -0.380 2.333 2.470 -1.048 -0.180 RESID 77 (P): ----- 0.094 -0.771 -0.455 -0.444 ----- RESID 78 (G): 0.577 ----- -1.059 -0.761 ----- -2.010 RESID 79 (T): -4.370 0.047 ----- -1.821 -1.077 0.796 RESID 80 (P): ----- 0.626 0.952 0.756 3.075 ----- RESID 81 (T): -2.021 0.299 -1.145 2.196 0.699 0.382 RESID 82 (F): -0.613 0.626 0.295 -0.723 0.812 0.197 RESID 83 (V): 0.016 -0.495 -0.428 0.743 1.463 0.122 RESID 84 (F): -1.410 0.369 0.386 0.544 1.179 -0.641 RESID 85 (L): -0.802 0.202 0.369 -0.239 3.481 0.177 RESID 86 (V): -5.335 0.600 ----- -1.609 2.042 0.228 RESID 87 (P): ----- -0.426 1.271 0.567 -0.181 ----- RESID 88 (K): 2.000 -0.163 -0.186 -0.040 -0.135 -0.206 RESID 89 (A): 4.155 0.043 -0.519 -0.548 -0.325 0.323 RESID 90 (G): 0.075 ----- 0.422 0.405 ----- 0.257 RESID 91 (A): 2.951 -0.116 1.720 -0.934 -0.320 0.045 RESID 92 (W): 1.366 -0.037 -0.219 0.637 1.190 -0.204 RESID 93 (E): -0.344 0.206 -0.146 -0.311 1.199 0.083 RESID 94 (E): -2.978 0.592 1.458 -0.739 0.710 -0.076 RESID 95 (V): -4.843 0.313 1.077 -0.657 -0.161 0.302 RESID 96 (G): 0.886 ----- -1.026 0.430 ----- 0.144 RESID 97 (R): -7.545 -0.005 -1.098 0.405 0.656 -0.053 RESID 98 (L): -1.664 -0.034 0.163 -0.327 0.130 0.309 RESID 99 (F): 1.779 -0.155 ----- -0.822 -1.681 0.371 RESID 100 (G): 1.602 ----- 0.547 -1.835 ----- 0.883 RESID 101 (S): -4.335 -0.111 2.365 0.142 0.194 0.127 RESID 102 (R): -2.833 0.666 ----- -3.292 2.001 -0.652 RESID 103 (P): ----- -0.074 -0.962 0.211 0.155 ----- RESID 104 (R): 0.164 0.083 -0.926 0.234 0.142 0.069 RESID 105 (A): 0.273 -0.092 1.116 0.823 0.329 0.577 RESID 106 (E): -2.016 -0.077 -0.437 0.730 0.609 -0.694 RESID 107 (F): -1.119 0.119 0.018 -0.100 0.889 -0.050 RESID 108 (L): -2.844 0.137 -0.296 0.269 0.703 -0.542 RESID 109 (K): -0.253 0.054 0.681 0.314 0.201 -0.290 RESID 110 (E): -0.579 0.020 1.277 0.287 -0.274 0.199 RESID 111 (L): -0.628 0.026 1.379 -0.311 1.468 0.064 RESID 112 (R): -0.262 -0.087 0.203 1.570 0.595 0.043 RESID 113 (Q): -0.549 -0.002 0.794 0.136 -0.327 0.300 RESID 114 (V): -0.798 0.094 -0.297 -0.860 0.391 -0.575 RESID 115 (C): 1.670 -0.085 1.203 -0.120 -0.069 -0.022 RESID 116 (V): 0.043 0.088 1.334 -0.574 -0.026 -0.106 RESID 117 (K): 1.163 0.126 0.129 -1.338 0.478 -0.581 RESID 118 (G): 1.887 ----- -0.592 -0.083 ----- 0.603 RESID 119 (G): -1.589 ----- 1.204 0.899 ----- 0.048 RESID 120 (A): 2.066 -0.494 2.458 1.433 -0.421 -0.207 RESID 121 (C): -4.029 -0.317 1.174 0.055 -1.010 -0.730 RESID 122 (G): 1.713 ----- 0.072 0.261 ----- -0.060 RESID 123 (E): -0.381 -0.088 0.196 -0.127 0.288 0.148 RESID 124 (G): 2.408 ----- -1.733 0.478 ----- 0.624 RESID 125 (H): -3.043 ----- ----- -2.571 -0.245 -0.318 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 112 Average Difference: 0.497 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 134 Average Difference: -0.032 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 114 Average Difference: -0.348 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 124 Average Difference: 0.012 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 113 Average Difference: -0.429 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 112 Average Difference: 0.016 +/- 0.475 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.313 -0.263 RESID 2 (S): CA 57.351 57.351 59.991 -2.640 RESID 2 (S): CB 63.259 63.259 63.632 -0.373 RESID 3 (L): HA 4.302 4.302 4.325 -0.023 RESID 3 (L): C 175.706 175.706 176.606 -0.900 RESID 3 (L): CA 55.286 55.286 55.376 -0.090 RESID 3 (L): CB 42.920 42.920 43.262 -0.342 RESID 4 (R): N 127.222 127.222 124.822 2.400 RESID 4 (R): HA 4.318 4.318 4.314 0.004 RESID 4 (R): C 173.862 173.862 174.934 -1.072 RESID 4 (R): CA 54.980 54.980 55.502 -0.522 RESID 4 (R): CB 31.326 31.326 29.591 1.735 RESID 4 (R): H 8.502 8.502 9.238 -0.736 RESID 5 (W): N 123.052 123.052 125.752 -2.700 RESID 5 (W): HA 5.000 5.000 5.211 -0.211 RESID 5 (W): C 176.309 176.309 176.026 0.283 RESID 5 (W): CA 54.681 54.681 55.694 -1.013 RESID 5 (W): CB 30.890 30.890 30.711 0.179 RESID 5 (W): H 8.184 8.184 8.175 0.009 RESID 6 (Y): N 120.957 120.957 121.043 -0.086 RESID 6 (Y): HA 4.979 4.979 5.053 -0.074 RESID 6 (Y): CA 57.184 57.184 55.714 1.470 RESID 6 (Y): CB 41.337 41.337 41.285 0.052 RESID 6 (Y): H 8.818 8.818 9.315 -0.497 RESID 7 (P): HA 4.910 4.910 4.726 0.184 RESID 7 (P): C 177.869 177.869 177.534 0.335 RESID 7 (P): CA 62.578 62.578 62.908 -0.330 RESID 7 (P): CB 32.945 32.945 32.566 0.379 RESID 8 (Y): N 122.256 122.256 123.944 -1.688 RESID 8 (Y): HA 4.043 4.043 4.004 0.039 RESID 8 (Y): CA 64.075 64.075 64.352 -0.277 RESID 8 (Y): CB 36.854 36.854 36.002 0.852 RESID 8 (Y): H 9.408 9.408 8.847 0.561 RESID 9 (P): HA 4.042 4.042 4.051 -0.009 RESID 9 (P): C 180.472 180.472 178.775 1.697 RESID 9 (P): CA 66.386 66.386 65.661 0.725 RESID 9 (P): CB 30.526 30.526 31.251 -0.725 RESID 10 (E): N 118.047 118.047 118.465 -0.418 RESID 10 (E): HA 4.054 4.054 4.040 0.014 RESID 10 (E): C 178.293 178.293 178.217 0.076 RESID 10 (E): CA 59.030 59.030 59.267 -0.237 RESID 10 (E): CB 30.309 30.309 29.383 0.926 RESID 10 (E): H 7.093 7.093 8.517 -1.424 RESID 11 (A): N 121.740 121.740 122.858 -1.118 RESID 11 (A): HA 3.621 3.621 3.987 -0.366 RESID 11 (A): C 178.890 178.890 179.510 -0.620 RESID 11 (A): CA 54.519 54.519 55.393 -0.874 RESID 11 (A): CB 19.045 19.045 18.555 0.490 RESID 11 (A): H 8.447 8.447 8.686 -0.239 RESID 12 (L): N 115.622 115.622 118.988 -3.366 RESID 12 (L): HA 3.451 3.451 3.595 -0.144 RESID 12 (L): C 179.331 179.331 178.856 0.475 RESID 12 (L): CA 58.523 58.523 57.964 0.559 RESID 12 (L): CB 40.445 40.445 40.834 -0.389 RESID 12 (L): H 7.354 7.354 7.572 -0.218 RESID 13 (A): N 120.240 120.240 122.496 -2.256 RESID 13 (A): HA 4.175 4.175 4.153 0.022 RESID 13 (A): C 181.630 181.630 179.742 1.888 RESID 13 (A): CA 55.325 55.325 55.095 0.230 RESID 13 (A): CB 18.155 18.155 18.172 -0.016 RESID 13 (A): H 7.201 7.201 7.620 -0.419 RESID 14 (L): N 120.757 120.757 120.766 -0.009 RESID 14 (L): HA 4.087 4.087 3.840 0.247 RESID 14 (L): C 179.635 179.635 178.976 0.659 RESID 14 (L): CA 57.688 57.688 57.493 0.195 RESID 14 (L): CB 42.792 42.792 40.656 2.136 RESID 14 (L): H 8.202 8.202 8.130 0.072 RESID 15 (A): N 121.483 121.483 120.018 1.465 RESID 15 (A): HA 3.874 3.874 3.959 -0.085 RESID 15 (A): C 180.839 180.839 179.909 0.930 RESID 15 (A): CA 56.248 56.248 55.274 0.974 RESID 15 (A): CB 19.636 19.636 18.415 1.221 RESID 15 (A): H 8.594 8.594 8.240 0.354 RESID 16 (Q): N 117.131 117.131 120.465 -3.334 RESID 16 (Q): HA 3.969 3.969 4.118 -0.149 RESID 16 (Q): C 178.701 178.701 178.544 0.157 RESID 16 (Q): CA 59.153 59.153 58.948 0.205 RESID 16 (Q): CB 28.879 28.879 28.661 0.218 RESID 16 (Q): H 8.609 8.609 8.530 0.079 RESID 17 (A): N 120.088 120.088 120.704 -0.616 RESID 17 (A): HA 4.119 4.119 4.294 -0.175 RESID 17 (A): C 179.305 179.305 178.099 1.206 RESID 17 (A): CA 54.619 54.619 54.032 0.587 RESID 17 (A): CB 18.263 18.263 18.832 -0.570 RESID 17 (A): H 7.635 7.635 8.118 -0.483 RESID 18 (H): N 111.636 111.636 114.353 -2.717 RESID 18 (H): HA 4.812 4.812 4.662 0.150 RESID 18 (H): C 175.021 175.021 175.414 -0.393 RESID 18 (H): CA 55.537 55.537 55.195 0.342 RESID 18 (H): CB 31.211 31.211 30.823 0.388 RESID 18 (H): H 7.728 7.728 7.473 0.255 RESID 19 (G): N 111.899 111.899 108.772 3.127 RESID 19 (G): C 175.071 175.071 174.350 0.721 RESID 19 (G): CA 47.655 47.655 45.900 1.755 RESID 19 (G): H 7.886 7.886 7.992 -0.106 RESID 20 (R): N 118.442 118.442 119.085 -0.643 RESID 20 (R): HA 4.611 4.611 4.527 0.084 RESID 20 (R): C 174.586 174.586 175.669 -1.083 RESID 20 (R): CA 54.512 54.512 53.803 0.709 RESID 20 (R): CB 34.275 34.275 32.451 1.824 RESID 20 (R): H 8.239 8.239 8.216 0.023 RESID 21 (M): N 115.457 115.457 118.001 -2.544 RESID 21 (M): HA 4.870 4.870 4.636 0.234 RESID 21 (M): C 175.707 175.707 175.101 0.606 RESID 21 (M): CA 56.111 56.111 55.285 0.827 RESID 21 (M): CB 35.717 35.717 35.047 0.670 RESID 21 (M): H 7.193 7.193 8.674 -1.481 RESID 22 (V): N 119.607 119.607 120.104 -0.497 RESID 22 (V): HA 5.310 5.310 4.807 0.503 RESID 22 (V): C 176.506 176.506 174.733 1.773 RESID 22 (V): CA 60.429 60.429 61.417 -0.988 RESID 22 (V): CB 35.658 35.658 33.185 2.473 RESID 22 (V): H 9.034 9.034 9.127 -0.093 RESID 23 (M): N 126.309 126.309 128.413 -2.104 RESID 23 (M): HA 4.878 4.878 4.899 -0.021 RESID 23 (M): C 173.960 173.960 174.211 -0.251 RESID 23 (M): CA 54.184 54.184 54.524 -0.340 RESID 23 (M): CB 36.920 36.920 34.171 2.749 RESID 23 (M): H 8.704 8.704 9.109 -0.405 RESID 24 (V): N 128.959 128.959 129.006 -0.047 RESID 24 (V): HA 4.338 4.338 4.098 0.240 RESID 24 (V): C 174.245 174.245 174.144 0.101 RESID 24 (V): CA 61.753 61.753 61.670 0.083 RESID 24 (V): CB 31.821 31.821 30.747 1.074 RESID 24 (V): H 9.908 9.908 9.195 0.713 RESID 25 (Y): N 129.726 129.726 130.616 -0.890 RESID 25 (Y): HA 5.227 5.227 5.364 -0.137 RESID 25 (Y): C 173.393 173.393 173.608 -0.215 RESID 25 (Y): CA 53.083 53.083 55.359 -2.276 RESID 25 (Y): CB 39.518 39.518 41.245 -1.727 RESID 25 (Y): H 9.031 9.031 8.958 0.073 RESID 26 (F): N 126.719 126.719 126.835 -0.116 RESID 26 (F): HA 5.095 5.095 4.817 0.278 RESID 26 (F): C 174.151 174.151 174.588 -0.437 RESID 26 (F): CA 57.438 57.438 56.612 0.826 RESID 26 (F): CB 39.624 39.624 39.700 -0.076 RESID 26 (F): H 9.162 9.162 9.034 0.128 RESID 27 (H): N 118.311 118.311 118.491 -0.180 RESID 27 (H): HA 5.162 5.162 4.880 0.282 RESID 27 (H): C 173.044 173.044 173.294 -0.250 RESID 27 (H): CA 53.460 53.460 53.721 -0.261 RESID 27 (H): CB 35.088 35.088 33.278 1.810 RESID 27 (H): H 8.168 8.168 8.437 -0.269 RESID 28 (S): N 112.150 112.150 112.989 -0.839 RESID 28 (S): HA 4.790 4.790 4.675 0.115 RESID 28 (S): C 176.815 176.815 174.172 2.643 RESID 28 (S): CA 56.260 56.260 55.205 1.055 RESID 28 (S): CB 65.470 65.470 65.415 0.055 RESID 28 (S): H 7.545 7.545 8.228 -0.683 RESID 29 (E): N 130.603 130.603 121.972 8.631 RESID 29 (E): HA 4.100 4.100 4.198 -0.098 RESID 29 (E): C 176.980 176.980 176.739 0.241 RESID 29 (E): CA 58.670 58.670 57.204 1.466 RESID 29 (E): CB 29.639 29.639 29.004 0.635 RESID 29 (E): H 9.681 9.681 8.747 0.934 RESID 30 (H): N 114.752 114.752 118.109 -3.357 RESID 30 (H): HA 4.694 4.694 4.799 -0.105 RESID 30 (H): C 173.679 173.679 175.941 -2.262 RESID 30 (H): CA 54.393 54.393 54.957 -0.564 RESID 30 (H): CB 29.372 29.372 29.380 -0.008 RESID 30 (H): H 8.226 8.226 7.793 0.433 RESID 31 (C): N 124.685 124.685 120.555 4.130 RESID 31 (C): HA 4.946 4.946 4.697 0.249 RESID 31 (C): C 175.771 175.771 174.662 1.109 RESID 31 (C): CA 56.116 56.116 56.712 -0.596 RESID 31 (C): CB 31.415 31.415 27.071 4.344 RESID 31 (C): H 7.091 7.091 7.561 -0.470 RESID 32 (P): HA 4.334 4.334 4.465 -0.131 RESID 32 (P): C 179.352 179.352 178.439 0.913 RESID 32 (P): CA 64.193 64.193 63.735 0.458 RESID 32 (P): CB 32.072 32.072 32.127 -0.055 RESID 33 (Y): N 125.092 125.092 120.157 4.935 RESID 33 (Y): HA 4.495 4.495 4.398 0.097 RESID 33 (Y): C 179.457 179.457 177.355 2.102 RESID 33 (Y): CA 60.880 60.880 60.347 0.533 RESID 33 (Y): CB 38.345 38.345 38.307 0.038 RESID 33 (Y): H 8.621 8.621 8.704 -0.083 RESID 34 (C): N 127.272 127.272 118.311 8.961 RESID 34 (C): HA 4.335 4.335 4.236 0.099 RESID 34 (C): C 176.672 176.672 176.103 0.569 RESID 34 (C): CA 64.159 64.159 60.814 3.345 RESID 34 (C): CB 28.877 28.877 26.682 2.195 RESID 34 (C): H 9.440 9.440 8.395 1.045 RESID 35 (Q): N 118.373 118.373 118.774 -0.401 RESID 35 (Q): HA 4.059 4.059 3.895 0.164 RESID 35 (Q): CA 59.374 59.374 59.398 -0.023 RESID 35 (Q): CB 27.576 27.576 27.733 -0.157 RESID 35 (Q): H 7.866 7.866 7.686 0.180 RESID 36 (Q): HA 4.246 4.246 4.198 0.048 RESID 36 (Q): C 178.881 178.881 178.236 0.645 RESID 36 (Q): CA 59.626 59.626 58.073 1.553 RESID 36 (Q): CB 28.605 28.605 28.082 0.523 RESID 37 (M): N 117.759 117.759 119.887 -2.128 RESID 37 (M): HA 4.488 4.488 4.023 0.465 RESID 37 (M): C 179.838 179.838 178.257 1.581 RESID 37 (M): CA 57.229 57.229 60.270 -3.041 RESID 37 (M): CB 29.983 29.983 32.532 -2.549 RESID 37 (M): H 8.125 8.125 7.466 0.659 RESID 38 (N): N 122.249 122.249 115.823 6.426 RESID 38 (N): HA 4.362 4.362 4.423 -0.061 RESID 38 (N): C 177.355 177.355 176.671 0.684 RESID 38 (N): CA 56.435 56.435 55.501 0.934 RESID 38 (N): CB 37.512 37.512 38.038 -0.526 RESID 38 (N): H 9.245 9.245 8.465 0.780 RESID 39 (T): N 113.554 113.554 114.862 -1.308 RESID 39 (T): HA 3.853 3.853 3.927 -0.074 RESID 39 (T): C 176.277 176.277 174.564 1.713 RESID 39 (T): CA 65.843 65.843 65.620 0.223 RESID 39 (T): CB 69.595 69.595 68.909 0.686 RESID 39 (T): H 8.034 8.034 7.365 0.669 RESID 40 (F): N 116.394 116.394 117.754 -1.360 RESID 40 (F): HA 4.820 4.820 4.475 0.345 RESID 40 (F): C 176.255 176.255 177.422 -1.167 RESID 40 (F): CA 59.715 59.715 60.648 -0.933 RESID 40 (F): CB 40.885 40.885 39.523 1.362 RESID 40 (F): H 8.309 8.309 7.496 0.813 RESID 41 (V): N 117.246 117.246 118.575 -1.329 RESID 41 (V): HA 4.306 4.306 3.700 0.606 RESID 41 (V): C 176.704 176.704 178.304 -1.600 RESID 41 (V): CA 65.839 65.839 65.866 -0.027 RESID 41 (V): CB 33.639 33.639 31.691 1.948 RESID 41 (V): H 7.678 7.678 7.642 0.036 RESID 42 (L): N 117.179 117.179 117.214 -0.035 RESID 42 (L): HA 3.948 3.948 4.051 -0.103 RESID 42 (L): C 175.837 175.837 176.573 -0.736 RESID 42 (L): CA 57.296 57.296 55.714 1.583 RESID 42 (L): CB 41.115 41.115 41.886 -0.771 RESID 42 (L): H 8.882 8.882 8.444 0.438 RESID 43 (S): N 105.494 105.494 112.669 -7.175 RESID 43 (S): HA 4.408 4.408 4.535 -0.127 RESID 43 (S): C 175.397 175.397 174.461 0.936 RESID 43 (S): CA 57.144 57.144 57.431 -0.287 RESID 43 (S): CB 64.117 64.117 63.402 0.715 RESID 43 (S): H 6.785 6.785 7.333 -0.548 RESID 44 (D): N 126.617 126.617 123.838 2.779 RESID 44 (D): HA 4.811 4.811 4.616 0.195 RESID 44 (D): C 175.644 175.644 175.781 -0.137 RESID 44 (D): CA 52.673 52.673 53.006 -0.333 RESID 44 (D): CB 43.673 43.673 42.187 1.486 RESID 44 (D): H 7.443 7.443 7.533 -0.090 RESID 45 (P): HA 4.352 4.352 4.290 0.062 RESID 45 (P): C 178.792 178.792 178.546 0.246 RESID 45 (P): CA 65.759 65.759 65.294 0.465 RESID 45 (P): CB 32.339 32.339 31.942 0.397 RESID 46 (G): N 107.270 107.270 106.778 0.492 RESID 46 (G): C 176.799 176.799 176.582 0.217 RESID 46 (G): CA 47.028 47.028 46.669 0.359 RESID 46 (G): H 8.161 8.161 8.645 -0.484 RESID 47 (V): N 124.473 124.473 122.567 1.906 RESID 47 (V): HA 3.595 3.595 3.672 -0.077 RESID 47 (V): C 177.886 177.886 178.275 -0.389 RESID 47 (V): CA 66.500 66.500 65.820 0.680 RESID 47 (V): CB 32.425 32.425 31.227 1.198 RESID 47 (V): H 8.344 8.344 8.408 -0.064 RESID 48 (S): N 113.807 113.807 115.194 -1.387 RESID 48 (S): HA 4.053 4.053 4.097 -0.044 RESID 48 (S): C 176.889 176.889 176.108 0.781 RESID 48 (S): CA 62.777 62.777 62.574 0.203 RESID 48 (S): CB 62.884 62.884 62.706 0.178 RESID 48 (S): H 9.023 9.023 8.747 0.276 RESID 49 (R): N 119.875 119.875 121.744 -1.869 RESID 49 (R): HA 4.164 4.164 4.095 0.069 RESID 49 (R): C 179.398 179.398 178.640 0.758 RESID 49 (R): CA 59.558 59.558 59.183 0.375 RESID 49 (R): CB 30.247 30.247 30.064 0.183 RESID 49 (R): H 8.081 8.081 7.690 0.391 RESID 50 (L): N 121.717 121.717 119.756 1.961 RESID 50 (L): HA 4.379 4.379 4.064 0.315 RESID 50 (L): C 179.482 179.482 178.836 0.646 RESID 50 (L): CA 58.206 58.206 57.346 0.860 RESID 50 (L): CB 41.835 41.835 42.032 -0.197 RESID 50 (L): H 7.291 7.291 7.741 -0.450 RESID 51 (L): N 118.677 118.677 118.117 0.560 RESID 51 (L): HA 4.290 4.290 3.973 0.317 RESID 51 (L): C 179.233 179.233 179.503 -0.270 RESID 51 (L): CA 58.343 58.343 57.146 1.197 RESID 51 (L): CB 42.386 42.386 40.465 1.921 RESID 51 (L): H 8.358 8.358 7.476 0.882 RESID 52 (E): N 116.437 116.437 118.033 -1.596 RESID 52 (E): HA 4.168 4.168 4.015 0.153 RESID 52 (E): C 178.898 178.898 178.680 0.218 RESID 52 (E): CA 58.993 58.993 59.072 -0.079 RESID 52 (E): CB 30.205 30.205 29.036 1.169 RESID 52 (E): H 8.715 8.715 8.752 -0.037 RESID 53 (A): N 119.092 119.092 119.832 -0.740 RESID 53 (A): HA 4.427 4.427 4.211 0.216 RESID 53 (A): C 180.298 180.298 178.442 1.856 RESID 53 (A): CA 54.563 54.563 54.665 -0.102 RESID 53 (A): CB 20.218 20.218 19.409 0.809 RESID 53 (A): H 7.782 7.782 7.714 0.068 RESID 54 (R): N 111.562 111.562 113.068 -1.506 RESID 54 (R): HA 4.655 4.655 4.527 0.128 RESID 54 (R): C 175.560 175.560 174.522 1.038 RESID 54 (R): CA 55.031 55.031 55.129 -0.098 RESID 54 (R): CB 33.337 33.337 30.368 2.969 RESID 54 (R): H 7.740 7.740 7.909 -0.169 RESID 55 (F): N 117.038 117.038 120.360 -3.322 RESID 55 (F): HA 5.662 5.662 5.492 0.170 RESID 55 (F): CA 56.828 56.828 56.828 0.000 RESID 55 (F): CB 43.282 43.282 43.236 0.046 RESID 55 (F): H 8.555 8.555 8.784 -0.229 RESID 56 (V): N 121.038 121.038 120.737 0.301 RESID 56 (V): HA 4.325 4.325 4.400 -0.075 RESID 56 (V): C 175.305 175.305 174.892 0.413 RESID 56 (V): CA 62.946 62.946 60.823 2.123 RESID 56 (V): CB 34.505 34.505 33.202 1.303 RESID 56 (V): H 8.817 8.817 9.327 -0.510 RESID 57 (V): N 125.781 125.781 128.570 -2.789 RESID 57 (V): HA 4.976 4.976 4.254 0.722 RESID 57 (V): C 174.535 174.535 174.293 0.242 RESID 57 (V): CA 61.390 61.390 61.502 -0.112 RESID 57 (V): CB 32.936 32.936 31.551 1.385 RESID 57 (V): H 9.498 9.498 8.183 1.315 RESID 58 (A): N 128.137 128.137 131.288 -3.151 RESID 58 (A): HA 5.621 5.621 5.535 0.086 RESID 58 (A): C 175.953 175.953 176.885 -0.932 RESID 58 (A): CA 48.764 48.764 49.446 -0.682 RESID 58 (A): CB 21.715 21.715 20.725 0.990 RESID 58 (A): H 9.062 9.062 9.182 -0.120 RESID 59 (S): N 117.343 117.343 121.382 -4.039 RESID 59 (S): HA 4.693 4.693 4.998 -0.305 RESID 59 (S): C 174.092 174.092 174.305 -0.213 RESID 59 (S): CA 56.135 56.135 57.413 -1.278 RESID 59 (S): CB 63.731 63.731 63.117 0.614 RESID 59 (S): H 8.676 8.676 9.236 -0.560 RESID 60 (V): N 129.829 129.829 127.505 2.324 RESID 60 (V): HA 3.929 3.929 4.167 -0.238 RESID 60 (V): C 172.999 172.999 174.417 -1.418 RESID 60 (V): CA 61.522 61.522 61.141 0.381 RESID 60 (V): CB 33.335 33.335 31.663 1.672 RESID 60 (V): H 8.716 8.716 8.730 -0.014 RESID 61 (S): N 119.457 119.457 123.038 -3.581 RESID 61 (S): HA 4.211 4.211 3.990 0.221 RESID 61 (S): C 178.511 178.511 175.626 2.885 RESID 61 (S): CA 55.404 55.404 57.453 -2.049 RESID 61 (S): CB 63.080 63.080 63.071 0.009 RESID 61 (S): H 8.250 8.250 8.656 -0.406 RESID 62 (V): N 123.331 123.331 125.594 -2.263 RESID 62 (V): HA 4.041 4.041 3.794 0.247 RESID 62 (V): C 174.434 174.434 175.994 -1.560 RESID 62 (V): CA 62.777 62.777 64.155 -1.378 RESID 62 (V): CB 29.867 29.867 31.532 -1.665 RESID 62 (V): H 8.954 8.954 8.599 0.355 RESID 63 (D): N 119.953 119.953 117.114 2.839 RESID 63 (D): HA 4.719 4.719 4.436 0.283 RESID 63 (D): C 175.930 175.930 176.485 -0.555 RESID 63 (D): CA 54.930 54.930 55.906 -0.976 RESID 63 (D): CB 41.218 41.218 41.082 0.136 RESID 63 (D): H 7.966 7.966 7.997 -0.031 RESID 64 (T): N 108.822 108.822 109.152 -0.330 RESID 64 (T): HA 4.963 4.963 4.729 0.234 RESID 64 (T): C 173.012 173.012 173.174 -0.162 RESID 64 (T): CA 58.176 58.176 58.513 -0.337 RESID 64 (T): CB 70.326 70.326 70.258 0.068 RESID 64 (T): H 7.315 7.315 7.258 0.057 RESID 65 (P): HA 4.288 4.288 4.122 0.166 RESID 65 (P): C 180.307 180.307 178.223 2.084 RESID 65 (P): CA 65.841 65.841 65.914 -0.073 RESID 65 (P): CB 31.961 31.961 31.650 0.311 RESID 66 (E): N 118.398 118.398 118.222 0.176 RESID 66 (E): HA 4.161 4.161 4.091 0.070 RESID 66 (E): C 179.940 179.940 178.888 1.052 RESID 66 (E): CA 59.939 59.939 59.846 0.093 RESID 66 (E): CB 28.871 28.871 27.752 1.119 RESID 66 (E): H 9.304 9.304 8.907 0.397 RESID 67 (G): N 110.592 110.592 107.767 2.825 RESID 67 (G): C 176.529 176.529 176.391 0.138 RESID 67 (G): CA 46.864 46.864 46.004 0.860 RESID 67 (G): H 8.172 8.172 7.693 0.479 RESID 68 (Q): N 121.948 121.948 121.984 -0.036 RESID 68 (Q): HA 4.013 4.013 3.901 0.112 RESID 68 (Q): C 179.366 179.366 178.454 0.912 RESID 68 (Q): CA 59.191 59.191 59.491 -0.300 RESID 68 (Q): CB 27.934 27.934 28.617 -0.683 RESID 68 (Q): H 8.504 8.504 8.426 0.078 RESID 69 (E): N 120.280 120.280 120.499 -0.219 RESID 69 (E): HA 4.170 4.170 4.041 0.129 RESID 69 (E): C 179.360 179.360 179.153 0.207 RESID 69 (E): CA 59.490 59.490 59.216 0.274 RESID 69 (E): CB 28.931 28.931 29.247 -0.316 RESID 69 (E): H 7.815 7.815 8.653 -0.838 RESID 70 (L): N 121.041 121.041 119.826 1.215 RESID 70 (L): HA 4.116 4.116 4.151 -0.035 RESID 70 (L): C 178.961 178.961 179.370 -0.409 RESID 70 (L): CA 58.193 58.193 57.603 0.590 RESID 70 (L): CB 42.727 42.727 40.701 2.026 RESID 70 (L): H 7.758 7.758 7.633 0.125 RESID 71 (A): N 122.094 122.094 121.712 0.382 RESID 71 (A): HA 3.573 3.573 3.885 -0.312 RESID 71 (A): C 179.966 179.966 179.565 0.401 RESID 71 (A): CA 55.038 55.038 55.503 -0.465 RESID 71 (A): CB 17.419 17.419 18.348 -0.929 RESID 71 (A): H 8.745 8.745 8.748 -0.003 RESID 72 (R): N 118.463 118.463 117.488 0.975 RESID 72 (R): HA 4.121 4.121 4.021 0.100 RESID 72 (R): C 180.905 180.905 178.611 2.294 RESID 72 (R): CA 59.524 59.524 58.694 0.830 RESID 72 (R): CB 30.302 30.302 29.779 0.523 RESID 72 (R): H 7.862 7.862 8.393 -0.531 RESID 73 (R): N 122.223 122.223 120.709 1.514 RESID 73 (R): HA 3.958 3.958 4.091 -0.133 RESID 73 (R): C 178.562 178.562 177.620 0.942 RESID 73 (R): CA 59.538 59.538 58.747 0.791 RESID 73 (R): CB 30.191 30.191 30.604 -0.413 RESID 73 (R): H 8.189 8.189 8.091 0.098 RESID 74 (Y): N 114.319 114.319 115.797 -1.478 RESID 74 (Y): HA 4.401 4.401 4.660 -0.259 RESID 74 (Y): C 174.321 174.321 174.759 -0.438 RESID 74 (Y): CA 59.784 59.784 58.166 1.618 RESID 74 (Y): CB 39.264 39.264 38.884 0.380 RESID 74 (Y): H 8.047 8.047 7.951 0.096 RESID 75 (R): N 119.572 119.572 114.688 4.884 RESID 75 (R): HA 3.869 3.869 3.910 -0.041 RESID 75 (R): C 175.880 175.880 174.879 1.001 RESID 75 (R): CA 56.840 56.840 56.735 0.105 RESID 75 (R): CB 26.508 26.508 26.753 -0.245 RESID 75 (R): H 7.865 7.865 7.809 0.056 RESID 76 (V): N 119.885 119.885 119.266 0.619 RESID 76 (V): HA 3.791 3.791 3.954 -0.163 RESID 76 (V): C 176.374 176.374 174.616 1.758 RESID 76 (V): CA 60.756 60.756 60.169 0.587 RESID 76 (V): CB 31.913 31.913 31.684 0.229 RESID 76 (V): H 8.024 8.024 8.112 -0.088 RESID 77 (P): HA 4.397 4.397 4.296 0.101 RESID 77 (P): C 175.829 175.829 176.708 -0.879 RESID 77 (P): CA 63.462 63.462 64.516 -1.054 RESID 77 (P): CB 31.757 31.757 32.372 -0.615 RESID 78 (G): N 105.453 105.453 104.367 1.086 RESID 78 (G): C 171.794 171.794 173.010 -1.216 RESID 78 (G): CA 44.609 44.609 45.116 -0.507 RESID 78 (G): H 6.725 6.725 8.721 -1.996 RESID 79 (T): N 110.056 110.056 113.179 -3.123 RESID 79 (T): HA 4.886 4.886 4.522 0.364 RESID 79 (T): CA 57.957 57.957 60.431 -2.474 RESID 79 (T): CB 70.685 70.685 70.659 0.026 RESID 79 (T): H 8.771 8.771 7.662 1.109 RESID 80 (P): HA 5.079 5.079 4.712 0.367 RESID 80 (P): C 176.536 176.536 175.530 1.006 RESID 80 (P): CA 62.559 62.559 62.321 0.238 RESID 80 (P): CB 35.671 35.671 32.194 3.477 RESID 81 (T): N 116.755 116.755 120.494 -3.739 RESID 81 (T): HA 5.425 5.425 5.175 0.250 RESID 81 (T): C 171.960 171.960 172.929 -0.969 RESID 81 (T): CA 63.540 63.540 61.676 1.864 RESID 81 (T): CB 71.840 71.840 71.423 0.417 RESID 81 (T): H 8.176 8.176 7.883 0.293 RESID 82 (F): N 126.263 126.263 126.961 -0.698 RESID 82 (F): HA 5.636 5.636 5.121 0.515 RESID 82 (F): C 174.738 174.738 174.344 0.394 RESID 82 (F): CA 55.770 55.770 56.389 -0.619 RESID 82 (F): CB 41.280 41.280 40.267 1.013 RESID 82 (F): H 9.540 9.540 9.606 -0.066 RESID 83 (V): N 123.703 123.703 123.124 0.579 RESID 83 (V): HA 4.541 4.541 4.543 -0.002 RESID 83 (V): C 174.159 174.159 174.600 -0.441 RESID 83 (V): CA 62.029 62.029 61.358 0.671 RESID 83 (V): CB 35.107 35.107 33.450 1.657 RESID 83 (V): H 9.208 9.208 9.190 0.018 RESID 84 (F): N 126.003 126.003 127.497 -1.494 RESID 84 (F): HA 5.810 5.810 5.282 0.528 RESID 84 (F): C 175.481 175.481 174.995 0.486 RESID 84 (F): CA 57.253 57.253 56.907 0.345 RESID 84 (F): CB 41.812 41.812 39.992 1.820 RESID 84 (F): H 8.878 8.878 9.209 -0.331 RESID 85 (L): N 123.597 123.597 123.942 -0.345 RESID 85 (L): HA 5.894 5.894 5.792 0.102 RESID 85 (L): C 176.528 176.528 176.321 0.207 RESID 85 (L): CA 53.370 53.370 53.505 -0.135 RESID 85 (L): CB 48.199 48.199 44.626 3.573 RESID 85 (L): H 9.604 9.604 9.430 0.174 RESID 86 (V): N 118.274 118.274 122.699 -4.425 RESID 86 (V): HA 5.218 5.218 4.659 0.559 RESID 86 (V): CA 57.561 57.561 58.647 -1.086 RESID 86 (V): CB 35.493 35.493 33.315 2.178 RESID 86 (V): H 9.457 9.457 9.269 0.188 RESID 87 (P): HA 3.948 3.948 4.662 -0.714 RESID 87 (P): C 177.132 177.132 175.891 1.241 RESID 87 (P): CA 62.363 62.363 62.004 0.359 RESID 87 (P): CB 30.658 30.658 30.666 -0.007 RESID 88 (K): N 124.554 124.554 122.989 1.565 RESID 88 (K): HA 4.279 4.279 4.532 -0.253 RESID 88 (K): C 175.739 175.739 176.172 -0.433 RESID 88 (K): CA 55.650 55.650 55.521 0.129 RESID 88 (K): CB 34.698 34.698 34.580 0.118 RESID 88 (K): H 8.119 8.119 8.435 -0.316 RESID 89 (A): N 130.786 130.786 127.395 3.391 RESID 89 (A): HA 3.970 3.970 3.929 0.041 RESID 89 (A): C 176.947 176.947 177.514 -0.567 RESID 89 (A): CA 53.190 53.190 53.716 -0.526 RESID 89 (A): CB 17.379 17.379 17.650 -0.271 RESID 89 (A): H 9.128 9.128 8.862 0.266 RESID 90 (G): N 106.698 106.698 106.951 -0.253 RESID 90 (G): C 173.352 173.352 172.708 0.644 RESID 90 (G): CA 45.586 45.586 45.270 0.316 RESID 90 (G): H 8.393 8.393 8.365 0.028 RESID 91 (A): N 125.038 125.038 122.467 2.571 RESID 91 (A): HA 4.577 4.577 4.620 -0.043 RESID 91 (A): C 175.940 175.940 174.614 1.326 RESID 91 (A): CA 50.462 50.462 50.987 -0.525 RESID 91 (A): CB 20.652 20.652 20.942 -0.290 RESID 91 (A): H 7.788 7.788 7.566 0.222 RESID 92 (W): N 120.760 120.760 120.545 0.215 RESID 92 (W): HA 5.140 5.140 5.039 0.101 RESID 92 (W): C 175.960 175.960 176.264 -0.304 RESID 92 (W): CA 56.851 56.851 56.258 0.593 RESID 92 (W): CB 32.673 32.673 30.467 2.206 RESID 92 (W): H 8.235 8.235 8.507 -0.272 RESID 93 (E): N 124.341 124.341 124.223 0.118 RESID 93 (E): HA 4.861 4.861 4.696 0.165 RESID 93 (E): C 175.515 175.515 175.486 0.029 RESID 93 (E): CA 54.779 54.779 54.364 0.415 RESID 93 (E): CB 33.192 33.192 33.342 -0.149 RESID 93 (E): H 9.264 9.264 8.880 0.384 RESID 94 (E): N 126.987 126.987 127.107 -0.120 RESID 94 (E): HA 5.197 5.197 4.682 0.515 RESID 94 (E): C 177.604 177.604 176.244 1.360 RESID 94 (E): CA 56.604 56.604 56.620 -0.016 RESID 94 (E): CB 30.078 30.078 29.962 0.116 RESID 94 (E): H 9.123 9.123 9.024 0.099 RESID 95 (V): N 122.004 122.004 126.902 -4.898 RESID 95 (V): HA 4.692 4.692 4.420 0.272 RESID 95 (V): C 175.719 175.719 174.113 1.606 RESID 95 (V): CA 61.335 61.335 61.519 -0.184 RESID 95 (V): CB 33.265 33.265 32.991 0.274 RESID 95 (V): H 9.099 9.099 8.914 0.185 RESID 96 (G): N 107.961 107.961 106.692 1.269 RESID 96 (G): C 171.052 171.052 171.530 -0.478 RESID 96 (G): CA 46.112 46.112 45.378 0.734 RESID 96 (G): H 7.754 7.754 7.547 0.207 RESID 97 (R): N 117.467 117.467 123.752 -6.285 RESID 97 (R): HA 5.677 5.677 5.660 0.017 RESID 97 (R): C 174.403 174.403 174.885 -0.482 RESID 97 (R): CA 55.626 55.626 54.462 1.165 RESID 97 (R): CB 34.313 34.313 33.152 1.161 RESID 97 (R): H 8.489 8.489 8.402 0.087 RESID 98 (L): N 122.922 122.922 124.034 -1.112 RESID 98 (L): HA 4.925 4.925 4.933 -0.008 RESID 98 (L): C 174.871 174.871 174.871 0.000 RESID 98 (L): CA 53.971 53.971 54.248 -0.277 RESID 98 (L): CB 46.542 46.542 45.715 0.827 RESID 98 (L): H 9.504 9.504 9.278 0.226 RESID 99 (F): N 124.212 124.212 123.247 0.965 RESID 99 (F): HA 5.648 5.648 5.814 -0.166 RESID 99 (F): CA 55.751 55.751 56.841 -1.090 RESID 99 (F): CB 41.232 41.232 41.921 -0.689 RESID 99 (F): H 9.146 9.146 8.661 0.485 RESID 100 (G): N 116.438 116.438 113.920 2.518 RESID 100 (G): C 173.343 173.343 172.227 1.116 RESID 100 (G): CA 43.436 43.436 44.042 -0.606 RESID 100 (G): H 8.464 8.464 7.834 0.630 RESID 101 (S): N 112.597 112.597 117.416 -4.819 RESID 101 (S): HA 4.616 4.616 4.872 -0.256 RESID 101 (S): C 175.075 175.075 174.502 0.573 RESID 101 (S): CA 58.288 58.288 57.894 0.394 RESID 101 (S): CB 64.305 64.305 64.036 0.269 RESID 101 (S): H 8.366 8.366 8.366 0.000 RESID 102 (R): N 119.662 119.662 126.259 -6.597 RESID 102 (R): HA 4.931 4.931 4.878 0.053 RESID 102 (R): CA 52.820 52.820 52.698 0.122 RESID 102 (R): CB 31.442 31.442 29.966 1.476 RESID 102 (R): H 7.767 7.767 8.531 -0.764 RESID 103 (P): HA 4.551 4.551 4.549 0.002 RESID 103 (P): C 177.345 177.345 177.409 -0.064 RESID 103 (P): CA 62.076 62.076 62.288 -0.212 RESID 103 (P): CB 32.868 32.868 32.634 0.234 RESID 104 (R): N 121.205 121.205 122.598 -1.393 RESID 104 (R): HA 3.932 3.932 3.950 -0.018 RESID 104 (R): C 177.368 177.368 178.142 -0.774 RESID 104 (R): CA 60.911 60.911 59.638 1.273 RESID 104 (R): CB 30.164 30.164 30.010 0.154 RESID 104 (R): H 8.986 8.986 8.847 0.139 RESID 105 (A): N 119.508 119.508 121.696 -2.188 RESID 105 (A): HA 4.109 4.109 4.174 -0.065 RESID 105 (A): C 181.065 181.065 179.961 1.104 RESID 105 (A): CA 55.745 55.745 54.992 0.753 RESID 105 (A): CB 18.296 18.296 17.975 0.321 RESID 105 (A): H 9.033 9.033 8.515 0.518 RESID 106 (E): N 117.537 117.537 118.964 -1.427 RESID 106 (E): HA 4.129 4.129 4.108 0.021 RESID 106 (E): C 178.041 178.041 178.906 -0.865 RESID 106 (E): CA 58.793 58.793 58.848 -0.055 RESID 106 (E): CB 30.234 30.234 29.449 0.785 RESID 106 (E): H 7.201 7.201 7.606 -0.405 RESID 107 (F): N 120.721 120.721 122.337 -1.616 RESID 107 (F): HA 4.184 4.184 4.177 0.007 RESID 107 (F): C 177.235 177.235 177.718 -0.483 RESID 107 (F): CA 61.743 61.743 61.930 -0.187 RESID 107 (F): CB 40.083 40.083 39.310 0.773 RESID 107 (F): H 8.555 8.555 8.944 -0.389 RESID 108 (L): N 117.219 117.219 117.809 -0.590 RESID 108 (L): HA 3.831 3.831 3.898 -0.067 RESID 108 (L): C 178.406 178.406 178.546 -0.140 RESID 108 (L): CA 58.484 58.484 57.215 1.269 RESID 108 (L): CB 42.152 42.152 41.451 0.701 RESID 108 (L): H 8.364 8.364 8.551 -0.187 RESID 109 (K): N 118.680 118.680 121.083 -2.403 RESID 109 (K): HA 3.901 3.901 3.957 -0.056 RESID 109 (K): C 179.696 179.696 178.667 1.029 RESID 109 (K): CA 60.182 60.182 59.935 0.246 RESID 109 (K): CB 32.266 32.266 32.314 -0.048 RESID 109 (K): H 7.330 7.330 7.818 -0.488 RESID 110 (E): N 119.802 119.802 119.582 0.220 RESID 110 (E): HA 3.961 3.961 3.983 -0.022 RESID 110 (E): C 179.903 179.903 179.063 0.840 RESID 110 (E): CA 59.124 59.124 58.947 0.177 RESID 110 (E): CB 28.772 28.772 29.654 -0.882 RESID 110 (E): H 8.077 8.077 8.220 -0.143 RESID 111 (L): N 120.129 120.129 120.459 -0.330 RESID 111 (L): HA 3.532 3.532 3.518 0.014 RESID 111 (L): C 179.792 179.792 177.928 1.864 RESID 111 (L): CA 57.434 57.434 57.099 0.335 RESID 111 (L): CB 42.728 42.728 41.488 1.240 RESID 111 (L): H 8.341 8.341 8.469 -0.128 RESID 112 (R): N 118.350 118.350 119.258 -0.908 RESID 112 (R): HA 3.896 3.896 3.952 -0.056 RESID 112 (R): C 179.446 179.446 178.910 0.536 RESID 112 (R): CA 60.323 60.323 58.880 1.443 RESID 112 (R): CB 29.878 29.878 29.468 0.410 RESID 112 (R): H 8.166 8.166 7.485 0.681 RESID 113 (Q): N 118.358 118.358 119.127 -0.769 RESID 113 (Q): HA 4.093 4.093 3.932 0.161 RESID 113 (Q): C 179.137 179.137 178.389 0.748 RESID 113 (Q): CA 58.831 58.831 59.158 -0.327 RESID 113 (Q): CB 28.470 28.470 28.581 -0.111 RESID 113 (Q): H 7.842 7.842 7.687 0.155 RESID 114 (V): N 120.174 120.174 119.721 0.453 RESID 114 (V): HA 3.651 3.651 3.588 0.063 RESID 114 (V): C 177.853 177.853 178.028 -0.175 RESID 114 (V): CA 66.063 66.063 66.261 -0.198 RESID 114 (V): CB 31.239 31.239 31.396 -0.157 RESID 114 (V): H 7.947 7.947 7.607 0.340 RESID 115 (C): N 117.549 117.549 116.701 0.848 RESID 115 (C): HA 4.080 4.080 4.584 -0.504 RESID 115 (C): C 177.204 177.204 176.844 0.360 RESID 115 (C): CA 63.574 63.574 61.247 2.327 RESID 115 (C): CB 26.757 26.757 26.442 0.315 RESID 115 (C): H 7.801 7.801 8.458 -0.657 RESID 116 (V): N 119.053 119.053 122.538 -3.485 RESID 116 (V): HA 3.853 3.853 3.777 0.076 RESID 116 (V): C 178.840 178.840 177.829 1.011 RESID 116 (V): CA 65.442 65.442 65.864 -0.422 RESID 116 (V): CB 31.908 31.908 31.239 0.669 RESID 116 (V): H 7.465 7.465 7.526 -0.061 RESID 117 (K): N 121.003 121.003 120.207 0.796 RESID 117 (K): HA 4.176 4.176 3.988 0.188 RESID 117 (K): C 178.689 178.689 178.662 0.027 RESID 117 (K): CA 58.555 58.555 59.640 -1.085 RESID 117 (K): CB 32.718 32.718 31.908 0.810 RESID 117 (K): H 7.915 7.915 8.037 -0.122 RESID 118 (G): N 106.132 106.132 104.339 1.793 RESID 118 (G): C 174.909 174.909 175.611 -0.702 RESID 118 (G): CA 45.964 45.964 46.298 -0.334 RESID 118 (G): H 8.472 8.472 7.770 0.702 RESID 119 (G): N 107.977 107.977 109.295 -1.318 RESID 119 (G): C 174.631 174.631 175.016 -0.385 RESID 119 (G): CA 45.966 45.966 45.171 0.795 RESID 119 (G): H 7.791 7.791 7.493 0.298 RESID 120 (A): N 123.981 123.981 122.206 1.775 RESID 120 (A): HA 4.413 4.413 4.591 -0.178 RESID 120 (A): C 178.143 178.143 176.971 1.172 RESID 120 (A): CA 52.816 52.816 50.953 1.863 RESID 120 (A): CB 19.102 19.102 18.211 0.891 RESID 120 (A): H 8.171 8.171 8.245 -0.074 RESID 121 (C): N 117.342 117.342 118.387 -1.045 RESID 121 (C): HA 4.510 4.510 4.334 0.176 RESID 121 (C): C 175.318 175.318 175.511 -0.193 RESID 121 (C): CA 58.974 58.974 59.486 -0.512 RESID 121 (C): CB 28.109 28.109 26.938 1.171 RESID 121 (C): H 8.200 8.200 8.082 0.118 RESID 122 (G): N 110.351 110.351 109.300 1.051 RESID 122 (G): C 174.299 174.299 172.656 1.643 RESID 122 (G): CA 45.525 45.525 45.026 0.499 RESID 122 (G): H 8.367 8.367 7.879 0.488 RESID 123 (E): N 120.589 120.589 122.055 -1.466 RESID 123 (E): HA 4.307 4.307 4.877 -0.570 RESID 123 (E): C 177.296 177.296 177.147 0.149 RESID 123 (E): CA 56.830 56.830 55.038 1.792 RESID 123 (E): CB 30.461 30.461 32.084 -1.623 RESID 123 (E): H 8.280 8.280 8.062 0.218 RESID 124 (G): N 109.521 109.521 107.984 1.537 RESID 124 (G): C 174.189 174.189 175.236 -1.047 RESID 124 (G): CA 45.540 45.540 45.476 0.064 RESID 124 (G): H 8.465 8.465 8.854 -0.389 RESID 125 (H): N 118.418 118.418 118.721 -0.303 RESID 125 (H): CA 55.971 55.971 55.172 0.799 RESID 125 (H): CB 30.073 30.073 30.002 0.071 RESID 125 (H): H 8.244 8.244 7.987 0.257 N HA C CA CB H RESID 3 (L): ----- -0.023 -0.900 -0.090 -0.342 ----- RESID 4 (R): 2.400 0.004 -1.072 -0.522 1.735 -0.736 RESID 5 (W): -2.700 -0.211 0.283 -1.013 0.179 0.009 RESID 6 (Y): -0.086 -0.074 ----- 1.470 0.052 -0.497 RESID 7 (P): ----- 0.184 0.335 -0.330 0.379 ----- RESID 8 (Y): -1.688 0.039 ----- -0.277 0.852 0.561 RESID 9 (P): ----- -0.009 1.697 0.725 -0.725 ----- RESID 10 (E): -0.418 0.014 0.076 -0.237 0.926 -1.424 RESID 11 (A): -1.118 -0.366 -0.620 -0.874 0.490 -0.239 RESID 12 (L): -3.366 -0.144 0.475 0.559 -0.389 -0.218 RESID 13 (A): -2.256 0.022 1.888 0.230 -0.016 -0.419 RESID 14 (L): -0.009 0.247 0.659 0.195 2.136 0.072 RESID 15 (A): 1.465 -0.085 0.930 0.974 1.221 0.354 RESID 16 (Q): -3.334 -0.149 0.157 0.205 0.218 0.079 RESID 17 (A): -0.616 -0.175 1.206 0.587 -0.570 -0.483 RESID 18 (H): -2.717 0.150 -0.393 0.342 0.388 0.255 RESID 19 (G): 3.127 ----- 0.721 1.755 ----- -0.106 RESID 20 (R): -0.643 0.084 -1.083 0.709 1.824 0.023 RESID 21 (M): -2.544 0.234 0.606 0.827 0.670 -1.481 RESID 22 (V): -0.497 0.503 1.773 -0.988 2.473 -0.093 RESID 23 (M): -2.104 -0.021 -0.251 -0.340 2.749 -0.405 RESID 24 (V): -0.047 0.240 0.101 0.083 1.074 0.713 RESID 25 (Y): -0.890 -0.137 -0.215 -2.276 -1.727 0.073 RESID 26 (F): -0.116 0.278 -0.437 0.826 -0.076 0.128 RESID 27 (H): -0.180 0.282 -0.250 -0.261 1.810 -0.269 RESID 28 (S): -0.839 0.115 2.643 1.055 0.055 -0.683 RESID 29 (E): 8.631 -0.098 0.241 1.466 0.635 0.934 RESID 30 (H): -3.357 -0.105 -2.262 -0.564 -0.008 0.433 RESID 31 (C): 4.130 0.249 1.109 -0.596 4.344 -0.470 RESID 32 (P): ----- -0.131 0.913 0.458 -0.055 ----- RESID 33 (Y): 4.935 0.097 2.102 0.533 0.038 -0.083 RESID 34 (C): 8.961 0.099 0.569 3.345 2.195 1.045 RESID 35 (Q): -0.401 0.164 ----- -0.023 -0.157 0.180 RESID 36 (Q): ----- 0.048 0.645 1.553 0.523 ----- RESID 37 (M): -2.128 0.465 1.581 -3.041 -2.549 0.659 RESID 38 (N): 6.426 -0.061 0.684 0.934 -0.526 0.780 RESID 39 (T): -1.308 -0.074 1.713 0.223 0.686 0.669 RESID 40 (F): -1.360 0.345 -1.167 -0.933 1.362 0.813 RESID 41 (V): -1.329 0.606 -1.600 -0.027 1.948 0.036 RESID 42 (L): -0.035 -0.103 -0.736 1.583 -0.771 0.438 RESID 43 (S): -7.175 -0.127 0.936 -0.287 0.715 -0.548 RESID 44 (D): 2.779 0.195 -0.137 -0.333 1.486 -0.090 RESID 45 (P): ----- 0.062 0.246 0.465 0.397 ----- RESID 46 (G): 0.492 ----- 0.217 0.359 ----- -0.484 RESID 47 (V): 1.906 -0.077 -0.389 0.680 1.198 -0.064 RESID 48 (S): -1.387 -0.044 0.781 0.203 0.178 0.276 RESID 49 (R): -1.869 0.069 0.758 0.375 0.183 0.391 RESID 50 (L): 1.961 0.315 0.646 0.860 -0.197 -0.450 RESID 51 (L): 0.560 0.317 -0.270 1.197 1.921 0.882 RESID 52 (E): -1.596 0.153 0.218 -0.079 1.169 -0.037 RESID 53 (A): -0.740 0.216 1.856 -0.102 0.809 0.068 RESID 54 (R): -1.506 0.128 1.038 -0.098 2.969 -0.169 RESID 55 (F): -3.322 0.170 ----- 0.000 0.046 -0.229 RESID 56 (V): 0.301 -0.075 0.413 2.123 1.303 -0.510 RESID 57 (V): -2.789 0.722 0.242 -0.112 1.385 1.315 RESID 58 (A): -3.151 0.086 -0.932 -0.682 0.990 -0.120 RESID 59 (S): -4.039 -0.305 -0.213 -1.278 0.614 -0.560 RESID 60 (V): 2.324 -0.238 -1.418 0.381 1.672 -0.014 RESID 61 (S): -3.581 0.221 2.885 -2.049 0.009 -0.406 RESID 62 (V): -2.263 0.247 -1.560 -1.378 -1.665 0.355 RESID 63 (D): 2.839 0.283 -0.555 -0.976 0.136 -0.031 RESID 64 (T): -0.330 0.234 -0.162 -0.337 0.068 0.057 RESID 65 (P): ----- 0.166 2.084 -0.073 0.311 ----- RESID 66 (E): 0.176 0.070 1.052 0.093 1.119 0.397 RESID 67 (G): 2.825 ----- 0.138 0.860 ----- 0.479 RESID 68 (Q): -0.036 0.112 0.912 -0.300 -0.683 0.078 RESID 69 (E): -0.219 0.129 0.207 0.274 -0.316 -0.838 RESID 70 (L): 1.215 -0.035 -0.409 0.590 2.026 0.125 RESID 71 (A): 0.382 -0.312 0.401 -0.465 -0.929 -0.003 RESID 72 (R): 0.975 0.100 2.294 0.830 0.523 -0.531 RESID 73 (R): 1.514 -0.133 0.942 0.791 -0.413 0.098 RESID 74 (Y): -1.478 -0.259 -0.438 1.618 0.380 0.096 RESID 75 (R): 4.884 -0.041 1.001 0.105 -0.245 0.056 RESID 76 (V): 0.619 -0.163 1.758 0.587 0.229 -0.088 RESID 77 (P): ----- 0.101 -0.879 -1.054 -0.615 ----- RESID 78 (G): 1.086 ----- -1.216 -0.507 ----- -1.996 RESID 79 (T): -3.123 0.364 ----- -2.474 0.026 1.109 RESID 80 (P): ----- 0.367 1.006 0.238 3.477 ----- RESID 81 (T): -3.739 0.250 -0.969 1.864 0.417 0.293 RESID 82 (F): -0.698 0.515 0.394 -0.619 1.013 -0.066 RESID 83 (V): 0.579 -0.002 -0.441 0.671 1.657 0.018 RESID 84 (F): -1.494 0.528 0.486 0.345 1.820 -0.331 RESID 85 (L): -0.345 0.102 0.207 -0.135 3.573 0.174 RESID 86 (V): -4.425 0.559 ----- -1.086 2.178 0.188 RESID 87 (P): ----- -0.714 1.241 0.359 -0.007 ----- RESID 88 (K): 1.565 -0.253 -0.433 0.129 0.118 -0.316 RESID 89 (A): 3.391 0.041 -0.567 -0.526 -0.271 0.266 RESID 90 (G): -0.253 ----- 0.644 0.316 ----- 0.028 RESID 91 (A): 2.571 -0.043 1.326 -0.525 -0.290 0.222 RESID 92 (W): 0.215 0.101 -0.304 0.593 2.206 -0.272 RESID 93 (E): 0.118 0.165 0.029 0.415 -0.149 0.384 RESID 94 (E): -0.120 0.515 1.360 -0.016 0.116 0.099 RESID 95 (V): -4.898 0.272 1.606 -0.184 0.274 0.185 RESID 96 (G): 1.269 ----- -0.478 0.734 ----- 0.207 RESID 97 (R): -6.285 0.017 -0.482 1.165 1.161 0.087 RESID 98 (L): -1.112 -0.008 0.000 -0.277 0.827 0.226 RESID 99 (F): 0.965 -0.166 ----- -1.090 -0.689 0.485 RESID 100 (G): 2.518 ----- 1.116 -0.606 ----- 0.630 RESID 101 (S): -4.819 -0.256 0.573 0.394 0.269 0.000 RESID 102 (R): -6.597 0.053 ----- 0.122 1.476 -0.764 RESID 103 (P): ----- 0.002 -0.064 -0.212 0.234 ----- RESID 104 (R): -1.393 -0.018 -0.774 1.273 0.154 0.139 RESID 105 (A): -2.188 -0.065 1.104 0.753 0.321 0.518 RESID 106 (E): -1.427 0.021 -0.865 -0.055 0.785 -0.405 RESID 107 (F): -1.616 0.007 -0.483 -0.187 0.773 -0.389 RESID 108 (L): -0.590 -0.067 -0.140 1.269 0.701 -0.187 RESID 109 (K): -2.403 -0.056 1.029 0.246 -0.048 -0.488 RESID 110 (E): 0.220 -0.022 0.840 0.177 -0.882 -0.143 RESID 111 (L): -0.330 0.014 1.864 0.335 1.240 -0.128 RESID 112 (R): -0.908 -0.056 0.536 1.443 0.410 0.681 RESID 113 (Q): -0.769 0.161 0.748 -0.327 -0.111 0.155 RESID 114 (V): 0.453 0.063 -0.175 -0.198 -0.157 0.340 RESID 115 (C): 0.848 -0.504 0.360 2.327 0.315 -0.657 RESID 116 (V): -3.485 0.076 1.011 -0.422 0.669 -0.061 RESID 117 (K): 0.796 0.188 0.027 -1.085 0.810 -0.122 RESID 118 (G): 1.793 ----- -0.702 -0.334 ----- 0.702 RESID 119 (G): -1.318 ----- -0.385 0.795 ----- 0.298 RESID 120 (A): 1.775 -0.178 1.172 1.863 0.891 -0.074 RESID 121 (C): -1.045 0.176 -0.193 -0.512 1.171 0.118 RESID 122 (G): 1.051 ----- 1.643 0.499 ----- 0.488 RESID 123 (E): -1.466 -0.570 0.149 1.792 -1.623 0.218 RESID 124 (G): 1.537 ----- -1.047 0.064 ----- -0.389 RESID 125 (H): -0.303 ----- ----- 0.799 0.071 0.257 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 112 Average Difference: 0.358 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 134 Average Difference: -0.062 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 114 Average Difference: -0.321 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 124 Average Difference: -0.145 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 113 Average Difference: -0.570 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 112 Average Difference: -0.017 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.722 -0.672 RESID 2 (S): CA 57.351 57.351 57.962 -0.610 RESID 2 (S): CB 63.259 63.259 64.063 -0.804 RESID 3 (L): HA 4.302 4.302 4.199 0.103 RESID 3 (L): C 175.706 175.706 175.832 -0.126 RESID 3 (L): CA 55.286 55.286 55.778 -0.492 RESID 3 (L): CB 42.920 42.920 42.711 0.209 RESID 4 (R): N 127.222 127.222 127.231 -0.009 RESID 4 (R): HA 4.318 4.318 4.513 -0.195 RESID 4 (R): C 173.862 173.862 174.339 -0.477 RESID 4 (R): CA 54.980 54.980 54.916 0.064 RESID 4 (R): CB 31.326 31.326 31.302 0.024 RESID 4 (R): H 8.502 8.502 8.616 -0.114 RESID 5 (W): N 123.052 123.052 125.039 -1.987 RESID 5 (W): HA 5.000 5.000 5.149 -0.149 RESID 5 (W): C 176.309 176.309 175.906 0.403 RESID 5 (W): CA 54.681 54.681 55.594 -0.913 RESID 5 (W): CB 30.890 30.890 30.146 0.744 RESID 5 (W): H 8.184 8.184 8.446 -0.262 RESID 6 (Y): N 120.957 120.957 122.423 -1.466 RESID 6 (Y): HA 4.979 4.979 5.016 -0.037 RESID 6 (Y): CA 57.184 57.184 55.821 1.363 RESID 6 (Y): CB 41.337 41.337 41.097 0.240 RESID 6 (Y): H 8.818 8.818 9.184 -0.366 RESID 7 (P): HA 4.910 4.910 4.706 0.204 RESID 7 (P): C 177.869 177.869 177.686 0.183 RESID 7 (P): CA 62.578 62.578 62.770 -0.192 RESID 7 (P): CB 32.945 32.945 32.687 0.258 RESID 8 (Y): N 122.256 122.256 123.003 -0.747 RESID 8 (Y): HA 4.043 4.043 4.092 -0.049 RESID 8 (Y): CA 64.075 64.075 64.675 -0.600 RESID 8 (Y): CB 36.854 36.854 36.260 0.594 RESID 8 (Y): H 9.408 9.408 9.560 -0.152 RESID 9 (P): HA 4.042 4.042 4.174 -0.132 RESID 9 (P): C 180.472 180.472 178.557 1.915 RESID 9 (P): CA 66.386 66.386 66.428 -0.042 RESID 9 (P): CB 30.526 30.526 31.121 -0.595 RESID 10 (E): N 118.047 118.047 118.519 -0.472 RESID 10 (E): HA 4.054 4.054 4.013 0.041 RESID 10 (E): C 178.293 178.293 178.121 0.172 RESID 10 (E): CA 59.030 59.030 58.967 0.063 RESID 10 (E): CB 30.309 30.309 29.262 1.047 RESID 10 (E): H 7.093 7.093 8.236 -1.143 RESID 11 (A): N 121.740 121.740 122.932 -1.192 RESID 11 (A): HA 3.621 3.621 4.077 -0.456 RESID 11 (A): C 178.890 178.890 179.612 -0.722 RESID 11 (A): CA 54.519 54.519 55.435 -0.916 RESID 11 (A): CB 19.045 19.045 18.432 0.613 RESID 11 (A): H 8.447 8.447 8.546 -0.099 RESID 12 (L): N 115.622 115.622 118.151 -2.529 RESID 12 (L): HA 3.451 3.451 3.664 -0.213 RESID 12 (L): C 179.331 179.331 179.123 0.208 RESID 12 (L): CA 58.523 58.523 57.645 0.878 RESID 12 (L): CB 40.445 40.445 40.927 -0.482 RESID 12 (L): H 7.354 7.354 7.871 -0.517 RESID 13 (A): N 120.240 120.240 122.299 -2.059 RESID 13 (A): HA 4.175 4.175 4.137 0.038 RESID 13 (A): C 181.630 181.630 179.666 1.964 RESID 13 (A): CA 55.325 55.325 54.909 0.416 RESID 13 (A): CB 18.155 18.155 18.345 -0.190 RESID 13 (A): H 7.201 7.201 7.690 -0.489 RESID 14 (L): N 120.757 120.757 120.947 -0.190 RESID 14 (L): HA 4.087 4.087 4.188 -0.101 RESID 14 (L): C 179.635 179.635 179.029 0.606 RESID 14 (L): CA 57.688 57.688 57.939 -0.251 RESID 14 (L): CB 42.792 42.792 41.795 0.997 RESID 14 (L): H 8.202 8.202 8.124 0.078 RESID 15 (A): N 121.483 121.483 120.358 1.125 RESID 15 (A): HA 3.874 3.874 4.030 -0.156 RESID 15 (A): C 180.839 180.839 179.896 0.943 RESID 15 (A): CA 56.248 56.248 55.355 0.893 RESID 15 (A): CB 19.636 19.636 18.418 1.218 RESID 15 (A): H 8.594 8.594 8.148 0.446 RESID 16 (Q): N 117.131 117.131 120.133 -3.002 RESID 16 (Q): HA 3.969 3.969 4.179 -0.210 RESID 16 (Q): C 178.701 178.701 178.033 0.668 RESID 16 (Q): CA 59.153 59.153 58.734 0.419 RESID 16 (Q): CB 28.879 28.879 28.738 0.141 RESID 16 (Q): H 8.609 8.609 8.509 0.100 RESID 17 (A): N 120.088 120.088 120.609 -0.521 RESID 17 (A): HA 4.119 4.119 4.234 -0.115 RESID 17 (A): C 179.305 179.305 178.218 1.087 RESID 17 (A): CA 54.619 54.619 53.829 0.790 RESID 17 (A): CB 18.263 18.263 19.195 -0.932 RESID 17 (A): H 7.635 7.635 8.210 -0.575 RESID 18 (H): N 111.636 111.636 113.790 -2.154 RESID 18 (H): HA 4.812 4.812 4.682 0.130 RESID 18 (H): C 175.021 175.021 175.334 -0.313 RESID 18 (H): CA 55.537 55.537 55.981 -0.444 RESID 18 (H): CB 31.211 31.211 31.345 -0.134 RESID 18 (H): H 7.728 7.728 7.653 0.075 RESID 19 (G): N 111.899 111.899 109.407 2.492 RESID 19 (G): C 175.071 175.071 174.359 0.712 RESID 19 (G): CA 47.655 47.655 45.999 1.656 RESID 19 (G): H 7.886 7.886 8.078 -0.192 RESID 20 (R): N 118.442 118.442 119.094 -0.652 RESID 20 (R): HA 4.611 4.611 4.525 0.086 RESID 20 (R): C 174.586 174.586 175.003 -0.417 RESID 20 (R): CA 54.512 54.512 54.038 0.474 RESID 20 (R): CB 34.275 34.275 32.392 1.883 RESID 20 (R): H 8.239 8.239 8.219 0.020 RESID 21 (M): N 115.457 115.457 118.573 -3.116 RESID 21 (M): HA 4.870 4.870 4.580 0.290 RESID 21 (M): C 175.707 175.707 174.901 0.806 RESID 21 (M): CA 56.111 56.111 54.910 1.201 RESID 21 (M): CB 35.717 35.717 36.210 -0.493 RESID 21 (M): H 7.193 7.193 8.733 -1.540 RESID 22 (V): N 119.607 119.607 120.026 -0.419 RESID 22 (V): HA 5.310 5.310 4.947 0.363 RESID 22 (V): C 176.506 176.506 174.933 1.573 RESID 22 (V): CA 60.429 60.429 60.831 -0.402 RESID 22 (V): CB 35.658 35.658 34.364 1.294 RESID 22 (V): H 9.034 9.034 8.706 0.328 RESID 23 (M): N 126.309 126.309 125.826 0.483 RESID 23 (M): HA 4.878 4.878 5.157 -0.279 RESID 23 (M): C 173.960 173.960 174.424 -0.464 RESID 23 (M): CA 54.184 54.184 54.260 -0.076 RESID 23 (M): CB 36.920 36.920 34.933 1.987 RESID 23 (M): H 8.704 8.704 8.909 -0.205 RESID 24 (V): N 128.959 128.959 124.598 4.361 RESID 24 (V): HA 4.338 4.338 4.069 0.269 RESID 24 (V): C 174.245 174.245 174.436 -0.191 RESID 24 (V): CA 61.753 61.753 61.851 -0.098 RESID 24 (V): CB 31.821 31.821 31.070 0.751 RESID 24 (V): H 9.908 9.908 9.093 0.815 RESID 25 (Y): N 129.726 129.726 130.908 -1.182 RESID 25 (Y): HA 5.227 5.227 4.908 0.319 RESID 25 (Y): C 173.393 173.393 173.847 -0.454 RESID 25 (Y): CA 53.083 53.083 55.704 -2.621 RESID 25 (Y): CB 39.518 39.518 39.245 0.273 RESID 25 (Y): H 9.031 9.031 9.076 -0.045 RESID 26 (F): N 126.719 126.719 128.035 -1.316 RESID 26 (F): HA 5.095 5.095 4.878 0.217 RESID 26 (F): C 174.151 174.151 174.942 -0.791 RESID 26 (F): CA 57.438 57.438 57.605 -0.167 RESID 26 (F): CB 39.624 39.624 38.986 0.638 RESID 26 (F): H 9.162 9.162 8.982 0.180 RESID 27 (H): N 118.311 118.311 120.170 -1.859 RESID 27 (H): HA 5.162 5.162 4.864 0.298 RESID 27 (H): C 173.044 173.044 172.960 0.084 RESID 27 (H): CA 53.460 53.460 53.946 -0.486 RESID 27 (H): CB 35.088 35.088 33.013 2.075 RESID 27 (H): H 8.168 8.168 9.073 -0.905 RESID 28 (S): N 112.150 112.150 115.583 -3.433 RESID 28 (S): HA 4.790 4.790 4.793 -0.003 RESID 28 (S): C 176.815 176.815 174.033 2.782 RESID 28 (S): CA 56.260 56.260 55.606 0.654 RESID 28 (S): CB 65.470 65.470 65.432 0.038 RESID 28 (S): H 7.545 7.545 8.213 -0.668 RESID 29 (E): N 130.603 130.603 122.521 8.082 RESID 29 (E): HA 4.100 4.100 4.297 -0.197 RESID 29 (E): C 176.980 176.980 177.398 -0.418 RESID 29 (E): CA 58.670 58.670 57.932 0.738 RESID 29 (E): CB 29.639 29.639 29.326 0.313 RESID 29 (E): H 9.681 9.681 8.817 0.864 RESID 30 (H): N 114.752 114.752 117.488 -2.736 RESID 30 (H): HA 4.694 4.694 4.541 0.153 RESID 30 (H): C 173.679 173.679 175.459 -1.780 RESID 30 (H): CA 54.393 54.393 57.006 -2.613 RESID 30 (H): CB 29.372 29.372 30.518 -1.146 RESID 30 (H): H 8.226 8.226 7.764 0.462 RESID 31 (C): N 124.685 124.685 120.248 4.437 RESID 31 (C): HA 4.946 4.946 4.961 -0.015 RESID 31 (C): C 175.771 175.771 173.729 2.042 RESID 31 (C): CA 56.116 56.116 56.431 -0.315 RESID 31 (C): CB 31.415 31.415 28.720 2.695 RESID 31 (C): H 7.091 7.091 8.002 -0.911 RESID 32 (P): HA 4.334 4.334 4.607 -0.273 RESID 32 (P): C 179.352 179.352 176.652 2.700 RESID 32 (P): CA 64.193 64.193 63.509 0.684 RESID 32 (P): CB 32.072 32.072 32.164 -0.092 RESID 33 (Y): N 125.092 125.092 119.853 5.239 RESID 33 (Y): HA 4.495 4.495 4.356 0.139 RESID 33 (Y): C 179.457 179.457 176.639 2.818 RESID 33 (Y): CA 60.880 60.880 60.239 0.641 RESID 33 (Y): CB 38.345 38.345 38.128 0.217 RESID 33 (Y): H 8.621 8.621 8.343 0.278 RESID 34 (C): N 127.272 127.272 115.356 11.916 RESID 34 (C): HA 4.335 4.335 4.370 -0.035 RESID 34 (C): C 176.672 176.672 176.336 0.336 RESID 34 (C): CA 64.159 64.159 59.890 4.269 RESID 34 (C): CB 28.877 28.877 28.940 -0.063 RESID 34 (C): H 9.440 9.440 8.055 1.385 RESID 35 (Q): N 118.373 118.373 120.881 -2.508 RESID 35 (Q): HA 4.059 4.059 3.982 0.077 RESID 35 (Q): CA 59.374 59.374 58.250 1.124 RESID 35 (Q): CB 27.576 27.576 27.610 -0.034 RESID 35 (Q): H 7.866 7.866 8.097 -0.231 RESID 36 (Q): HA 4.246 4.246 4.071 0.175 RESID 36 (Q): C 178.881 178.881 178.106 0.775 RESID 36 (Q): CA 59.626 59.626 58.886 0.740 RESID 36 (Q): CB 28.605 28.605 28.279 0.326 RESID 37 (M): N 117.759 117.759 118.627 -0.868 RESID 37 (M): HA 4.488 4.488 4.236 0.252 RESID 37 (M): C 179.838 179.838 178.418 1.420 RESID 37 (M): CA 57.229 57.229 57.143 0.086 RESID 37 (M): CB 29.983 29.983 32.139 -2.156 RESID 37 (M): H 8.125 8.125 7.448 0.677 RESID 38 (N): N 122.249 122.249 118.498 3.751 RESID 38 (N): HA 4.362 4.362 4.372 -0.010 RESID 38 (N): C 177.355 177.355 177.512 -0.157 RESID 38 (N): CA 56.435 56.435 57.080 -0.645 RESID 38 (N): CB 37.512 37.512 38.506 -0.994 RESID 38 (N): H 9.245 9.245 8.796 0.449 RESID 39 (T): N 113.554 113.554 115.020 -1.466 RESID 39 (T): HA 3.853 3.853 3.850 0.003 RESID 39 (T): C 176.277 176.277 175.485 0.792 RESID 39 (T): CA 65.843 65.843 65.975 -0.132 RESID 39 (T): CB 69.595 69.595 68.294 1.301 RESID 39 (T): H 8.034 8.034 7.695 0.339 RESID 40 (F): N 116.394 116.394 118.493 -2.099 RESID 40 (F): HA 4.820 4.820 4.539 0.281 RESID 40 (F): C 176.255 176.255 177.324 -1.069 RESID 40 (F): CA 59.715 59.715 60.840 -1.125 RESID 40 (F): CB 40.885 40.885 38.770 2.115 RESID 40 (F): H 8.309 8.309 7.448 0.861 RESID 41 (V): N 117.246 117.246 118.559 -1.313 RESID 41 (V): HA 4.306 4.306 3.702 0.604 RESID 41 (V): C 176.704 176.704 177.103 -0.399 RESID 41 (V): CA 65.839 65.839 65.863 -0.024 RESID 41 (V): CB 33.639 33.639 31.835 1.804 RESID 41 (V): H 7.678 7.678 7.818 -0.140 RESID 42 (L): N 117.179 117.179 118.300 -1.121 RESID 42 (L): HA 3.948 3.948 3.920 0.028 RESID 42 (L): C 175.837 175.837 177.291 -1.454 RESID 42 (L): CA 57.296 57.296 56.089 1.207 RESID 42 (L): CB 41.115 41.115 42.988 -1.873 RESID 42 (L): H 8.882 8.882 7.960 0.922 RESID 43 (S): N 105.494 105.494 111.507 -6.013 RESID 43 (S): HA 4.408 4.408 4.392 0.016 RESID 43 (S): C 175.397 175.397 173.889 1.508 RESID 43 (S): CA 57.144 57.144 59.029 -1.885 RESID 43 (S): CB 64.117 64.117 63.334 0.783 RESID 43 (S): H 6.785 6.785 7.375 -0.590 RESID 44 (D): N 126.617 126.617 123.875 2.742 RESID 44 (D): HA 4.811 4.811 4.551 0.260 RESID 44 (D): C 175.644 175.644 175.587 0.057 RESID 44 (D): CA 52.673 52.673 53.568 -0.895 RESID 44 (D): CB 43.673 43.673 42.184 1.489 RESID 44 (D): H 7.443 7.443 7.269 0.174 RESID 45 (P): HA 4.352 4.352 4.192 0.160 RESID 45 (P): C 178.792 178.792 178.240 0.552 RESID 45 (P): CA 65.759 65.759 65.251 0.508 RESID 45 (P): CB 32.339 32.339 31.976 0.363 RESID 46 (G): N 107.270 107.270 105.409 1.861 RESID 46 (G): C 176.799 176.799 176.196 0.603 RESID 46 (G): CA 47.028 47.028 46.738 0.290 RESID 46 (G): H 8.161 8.161 8.211 -0.050 RESID 47 (V): N 124.473 124.473 122.572 1.901 RESID 47 (V): HA 3.595 3.595 3.655 -0.060 RESID 47 (V): C 177.886 177.886 178.189 -0.303 RESID 47 (V): CA 66.500 66.500 65.978 0.522 RESID 47 (V): CB 32.425 32.425 31.460 0.965 RESID 47 (V): H 8.344 8.344 8.074 0.270 RESID 48 (S): N 113.807 113.807 116.264 -2.457 RESID 48 (S): HA 4.053 4.053 4.048 0.005 RESID 48 (S): C 176.889 176.889 176.524 0.365 RESID 48 (S): CA 62.777 62.777 62.564 0.213 RESID 48 (S): CB 62.884 62.884 62.898 -0.014 RESID 48 (S): H 9.023 9.023 8.659 0.363 RESID 49 (R): N 119.875 119.875 121.207 -1.332 RESID 49 (R): HA 4.164 4.164 4.067 0.097 RESID 49 (R): C 179.398 179.398 178.902 0.496 RESID 49 (R): CA 59.558 59.558 59.200 0.358 RESID 49 (R): CB 30.247 30.247 30.110 0.137 RESID 49 (R): H 8.081 8.081 7.795 0.286 RESID 50 (L): N 121.717 121.717 120.239 1.478 RESID 50 (L): HA 4.379 4.379 4.126 0.253 RESID 50 (L): C 179.482 179.482 178.806 0.676 RESID 50 (L): CA 58.206 58.206 57.528 0.678 RESID 50 (L): CB 41.835 41.835 41.919 -0.084 RESID 50 (L): H 7.291 7.291 7.835 -0.544 RESID 51 (L): N 118.677 118.677 119.202 -0.525 RESID 51 (L): HA 4.290 4.290 4.118 0.172 RESID 51 (L): C 179.233 179.233 179.652 -0.419 RESID 51 (L): CA 58.343 58.343 57.316 1.027 RESID 51 (L): CB 42.386 42.386 40.368 2.018 RESID 51 (L): H 8.358 8.358 7.509 0.849 RESID 52 (E): N 116.437 116.437 118.693 -2.256 RESID 52 (E): HA 4.168 4.168 3.968 0.200 RESID 52 (E): C 178.898 178.898 179.465 -0.567 RESID 52 (E): CA 58.993 58.993 59.796 -0.803 RESID 52 (E): CB 30.205 30.205 29.060 1.145 RESID 52 (E): H 8.715 8.715 9.038 -0.323 RESID 53 (A): N 119.092 119.092 121.749 -2.657 RESID 53 (A): HA 4.427 4.427 4.135 0.292 RESID 53 (A): C 180.298 180.298 178.684 1.614 RESID 53 (A): CA 54.563 54.563 55.370 -0.807 RESID 53 (A): CB 20.218 20.218 18.855 1.363 RESID 53 (A): H 7.782 7.782 7.884 -0.102 RESID 54 (R): N 111.562 111.562 112.964 -1.402 RESID 54 (R): HA 4.655 4.655 4.454 0.201 RESID 54 (R): C 175.560 175.560 175.399 0.161 RESID 54 (R): CA 55.031 55.031 55.898 -0.867 RESID 54 (R): CB 33.337 33.337 30.961 2.376 RESID 54 (R): H 7.740 7.740 7.741 -0.001 RESID 55 (F): N 117.038 117.038 121.616 -4.578 RESID 55 (F): HA 5.662 5.662 4.819 0.843 RESID 55 (F): CA 56.828 56.828 58.415 -1.587 RESID 55 (F): CB 43.282 43.282 40.784 2.498 RESID 55 (F): H 8.555 8.555 8.667 -0.112 RESID 56 (V): N 121.038 121.038 122.084 -1.046 RESID 56 (V): HA 4.325 4.325 4.307 0.018 RESID 56 (V): C 175.305 175.305 174.746 0.559 RESID 56 (V): CA 62.946 62.946 61.065 1.881 RESID 56 (V): CB 34.505 34.505 33.007 1.498 RESID 56 (V): H 8.817 8.817 9.217 -0.400 RESID 57 (V): N 125.781 125.781 128.071 -2.290 RESID 57 (V): HA 4.976 4.976 4.125 0.851 RESID 57 (V): C 174.535 174.535 174.318 0.217 RESID 57 (V): CA 61.390 61.390 61.504 -0.114 RESID 57 (V): CB 32.936 32.936 31.277 1.659 RESID 57 (V): H 9.498 9.498 8.221 1.277 RESID 58 (A): N 128.137 128.137 131.104 -2.967 RESID 58 (A): HA 5.621 5.621 5.526 0.095 RESID 58 (A): C 175.953 175.953 176.750 -0.797 RESID 58 (A): CA 48.764 48.764 49.462 -0.699 RESID 58 (A): CB 21.715 21.715 20.689 1.026 RESID 58 (A): H 9.062 9.062 9.005 0.057 RESID 59 (S): N 117.343 117.343 121.463 -4.120 RESID 59 (S): HA 4.693 4.693 5.018 -0.325 RESID 59 (S): C 174.092 174.092 174.300 -0.208 RESID 59 (S): CA 56.135 56.135 57.346 -1.211 RESID 59 (S): CB 63.731 63.731 62.972 0.759 RESID 59 (S): H 8.676 8.676 9.023 -0.347 RESID 60 (V): N 129.829 129.829 128.296 1.533 RESID 60 (V): HA 3.929 3.929 4.318 -0.389 RESID 60 (V): C 172.999 172.999 174.799 -1.800 RESID 60 (V): CA 61.522 61.522 61.304 0.218 RESID 60 (V): CB 33.335 33.335 33.458 -0.123 RESID 60 (V): H 8.716 8.716 8.890 -0.174 RESID 61 (S): N 119.457 119.457 123.245 -3.788 RESID 61 (S): HA 4.211 4.211 4.602 -0.391 RESID 61 (S): C 178.511 178.511 175.447 3.064 RESID 61 (S): CA 55.404 55.404 56.347 -0.943 RESID 61 (S): CB 63.080 63.080 63.864 -0.783 RESID 61 (S): H 8.250 8.250 8.773 -0.523 RESID 62 (V): N 123.331 123.331 127.274 -3.943 RESID 62 (V): HA 4.041 4.041 4.026 0.015 RESID 62 (V): C 174.434 174.434 174.836 -0.402 RESID 62 (V): CA 62.777 62.777 62.903 -0.126 RESID 62 (V): CB 29.867 29.867 28.479 1.388 RESID 62 (V): H 8.954 8.954 8.809 0.145 RESID 63 (D): N 119.953 119.953 121.359 -1.406 RESID 63 (D): HA 4.719 4.719 4.693 0.026 RESID 63 (D): C 175.930 175.930 175.672 0.258 RESID 63 (D): CA 54.930 54.930 54.601 0.329 RESID 63 (D): CB 41.218 41.218 42.958 -1.740 RESID 63 (D): H 7.966 7.966 8.591 -0.625 RESID 64 (T): N 108.822 108.822 114.400 -5.578 RESID 64 (T): HA 4.963 4.963 4.782 0.180 RESID 64 (T): C 173.012 173.012 174.003 -0.991 RESID 64 (T): CA 58.176 58.176 59.778 -1.602 RESID 64 (T): CB 70.326 70.326 69.000 1.326 RESID 64 (T): H 7.315 7.315 7.548 -0.233 RESID 65 (P): HA 4.288 4.288 4.183 0.105 RESID 65 (P): C 180.307 180.307 178.635 1.672 RESID 65 (P): CA 65.841 65.841 65.807 0.034 RESID 65 (P): CB 31.961 31.961 31.763 0.198 RESID 66 (E): N 118.398 118.398 119.560 -1.162 RESID 66 (E): HA 4.161 4.161 4.008 0.153 RESID 66 (E): C 179.940 179.940 178.816 1.124 RESID 66 (E): CA 59.939 59.939 59.401 0.538 RESID 66 (E): CB 28.871 28.871 28.142 0.729 RESID 66 (E): H 9.304 9.304 8.601 0.703 RESID 67 (G): N 110.592 110.592 107.832 2.760 RESID 67 (G): C 176.529 176.529 176.469 0.060 RESID 67 (G): CA 46.864 46.864 46.435 0.428 RESID 67 (G): H 8.172 8.172 7.750 0.422 RESID 68 (Q): N 121.948 121.948 121.589 0.359 RESID 68 (Q): HA 4.013 4.013 4.021 -0.008 RESID 68 (Q): C 179.366 179.366 178.633 0.733 RESID 68 (Q): CA 59.191 59.191 59.365 -0.174 RESID 68 (Q): CB 27.934 27.934 28.878 -0.944 RESID 68 (Q): H 8.504 8.504 8.367 0.137 RESID 69 (E): N 120.280 120.280 120.136 0.144 RESID 69 (E): HA 4.170 4.170 4.095 0.075 RESID 69 (E): C 179.360 179.360 179.037 0.323 RESID 69 (E): CA 59.490 59.490 59.090 0.400 RESID 69 (E): CB 28.931 28.931 29.291 -0.360 RESID 69 (E): H 7.815 7.815 8.711 -0.896 RESID 70 (L): N 121.041 121.041 121.498 -0.457 RESID 70 (L): HA 4.116 4.116 4.140 -0.024 RESID 70 (L): C 178.961 178.961 178.904 0.057 RESID 70 (L): CA 58.193 58.193 58.137 0.056 RESID 70 (L): CB 42.727 42.727 41.514 1.212 RESID 70 (L): H 7.758 7.758 8.160 -0.402 RESID 71 (A): N 122.094 122.094 121.806 0.288 RESID 71 (A): HA 3.573 3.573 3.922 -0.349 RESID 71 (A): C 179.966 179.966 179.311 0.655 RESID 71 (A): CA 55.038 55.038 55.245 -0.207 RESID 71 (A): CB 17.419 17.419 18.238 -0.819 RESID 71 (A): H 8.745 8.745 8.315 0.430 RESID 72 (R): N 118.463 118.463 117.978 0.485 RESID 72 (R): HA 4.121 4.121 3.981 0.140 RESID 72 (R): C 180.905 180.905 178.642 2.263 RESID 72 (R): CA 59.524 59.524 59.360 0.164 RESID 72 (R): CB 30.302 30.302 30.192 0.110 RESID 72 (R): H 7.862 7.862 7.785 0.077 RESID 73 (R): N 122.223 122.223 120.142 2.081 RESID 73 (R): HA 3.958 3.958 4.002 -0.044 RESID 73 (R): C 178.562 178.562 179.163 -0.601 RESID 73 (R): CA 59.538 59.538 59.200 0.337 RESID 73 (R): CB 30.191 30.191 30.280 -0.089 RESID 73 (R): H 8.189 8.189 8.093 0.096 RESID 74 (Y): N 114.319 114.319 116.351 -2.032 RESID 74 (Y): HA 4.401 4.401 4.462 -0.061 RESID 74 (Y): C 174.321 174.321 175.183 -0.862 RESID 74 (Y): CA 59.784 59.784 59.217 0.567 RESID 74 (Y): CB 39.264 39.264 39.028 0.236 RESID 74 (Y): H 8.047 8.047 8.715 -0.668 RESID 75 (R): N 119.572 119.572 118.344 1.228 RESID 75 (R): HA 3.869 3.869 4.123 -0.254 RESID 75 (R): C 175.880 175.880 174.462 1.418 RESID 75 (R): CA 56.840 56.840 56.709 0.132 RESID 75 (R): CB 26.508 26.508 27.421 -0.913 RESID 75 (R): H 7.865 7.865 7.611 0.254 RESID 76 (V): N 119.885 119.885 120.929 -1.044 RESID 76 (V): HA 3.791 3.791 4.255 -0.464 RESID 76 (V): C 176.374 176.374 173.995 2.379 RESID 76 (V): CA 60.756 60.756 59.178 1.579 RESID 76 (V): CB 31.913 31.913 33.453 -1.540 RESID 76 (V): H 8.024 8.024 7.828 0.196 RESID 77 (P): HA 4.397 4.397 4.684 -0.287 RESID 77 (P): C 175.829 175.829 176.341 -0.512 RESID 77 (P): CA 63.462 63.462 62.255 1.208 RESID 77 (P): CB 31.757 31.757 32.343 -0.586 RESID 78 (G): N 105.453 105.453 111.327 -5.874 RESID 78 (G): C 171.794 171.794 173.284 -1.490 RESID 78 (G): CA 44.609 44.609 45.846 -1.237 RESID 78 (G): H 6.725 6.725 8.495 -1.770 RESID 79 (T): N 110.056 110.056 116.198 -6.142 RESID 79 (T): HA 4.886 4.886 4.026 0.860 RESID 79 (T): CA 57.957 57.957 62.220 -4.263 RESID 79 (T): CB 70.685 70.685 68.537 2.148 RESID 79 (T): H 8.771 8.771 8.163 0.608 RESID 80 (P): HA 5.079 5.079 4.561 0.518 RESID 80 (P): C 176.536 176.536 175.811 0.725 RESID 80 (P): CA 62.559 62.559 62.394 0.165 RESID 80 (P): CB 35.671 35.671 32.343 3.328 RESID 81 (T): N 116.755 116.755 118.609 -1.854 RESID 81 (T): HA 5.425 5.425 5.034 0.391 RESID 81 (T): C 171.960 171.960 173.349 -1.389 RESID 81 (T): CA 63.540 63.540 61.986 1.554 RESID 81 (T): CB 71.840 71.840 71.195 0.645 RESID 81 (T): H 8.176 8.176 7.848 0.328 RESID 82 (F): N 126.263 126.263 127.005 -0.742 RESID 82 (F): HA 5.636 5.636 5.322 0.314 RESID 82 (F): C 174.738 174.738 174.809 -0.071 RESID 82 (F): CA 55.770 55.770 56.057 -0.287 RESID 82 (F): CB 41.280 41.280 40.581 0.699 RESID 82 (F): H 9.540 9.540 9.474 0.066 RESID 83 (V): N 123.703 123.703 123.600 0.103 RESID 83 (V): HA 4.541 4.541 4.904 -0.363 RESID 83 (V): C 174.159 174.159 175.051 -0.892 RESID 83 (V): CA 62.029 62.029 61.219 0.809 RESID 83 (V): CB 35.107 35.107 33.343 1.764 RESID 83 (V): H 9.208 9.208 8.936 0.272 RESID 84 (F): N 126.003 126.003 127.660 -1.657 RESID 84 (F): HA 5.810 5.810 5.268 0.542 RESID 84 (F): C 175.481 175.481 175.200 0.281 RESID 84 (F): CA 57.253 57.253 57.204 0.049 RESID 84 (F): CB 41.812 41.812 40.718 1.094 RESID 84 (F): H 8.878 8.878 9.313 -0.435 RESID 85 (L): N 123.597 123.597 122.520 1.077 RESID 85 (L): HA 5.894 5.894 5.440 0.454 RESID 85 (L): C 176.528 176.528 175.935 0.593 RESID 85 (L): CA 53.370 53.370 53.797 -0.427 RESID 85 (L): CB 48.199 48.199 45.339 2.861 RESID 85 (L): H 9.604 9.604 9.463 0.141 RESID 86 (V): N 118.274 118.274 123.140 -4.866 RESID 86 (V): HA 5.218 5.218 4.620 0.598 RESID 86 (V): CA 57.561 57.561 58.337 -0.776 RESID 86 (V): CB 35.493 35.493 32.763 2.730 RESID 86 (V): H 9.457 9.457 9.339 0.118 RESID 87 (P): HA 3.948 3.948 4.716 -0.768 RESID 87 (P): C 177.132 177.132 175.934 1.198 RESID 87 (P): CA 62.363 62.363 61.854 0.509 RESID 87 (P): CB 30.658 30.658 30.623 0.035 RESID 88 (K): N 124.554 124.554 123.343 1.211 RESID 88 (K): HA 4.279 4.279 4.599 -0.320 RESID 88 (K): C 175.739 175.739 176.492 -0.753 RESID 88 (K): CA 55.650 55.650 54.860 0.790 RESID 88 (K): CB 34.698 34.698 34.252 0.446 RESID 88 (K): H 8.119 8.119 8.613 -0.494 RESID 89 (A): N 130.786 130.786 127.990 2.796 RESID 89 (A): HA 3.970 3.970 3.931 0.039 RESID 89 (A): C 176.947 176.947 177.560 -0.613 RESID 89 (A): CA 53.190 53.190 53.743 -0.553 RESID 89 (A): CB 17.379 17.379 17.667 -0.288 RESID 89 (A): H 9.128 9.128 8.906 0.222 RESID 90 (G): N 106.698 106.698 106.836 -0.138 RESID 90 (G): C 173.352 173.352 172.773 0.579 RESID 90 (G): CA 45.586 45.586 45.286 0.300 RESID 90 (G): H 8.393 8.393 8.396 -0.003 RESID 91 (A): N 125.038 125.038 122.447 2.591 RESID 91 (A): HA 4.577 4.577 4.646 -0.069 RESID 91 (A): C 175.940 175.940 174.644 1.296 RESID 91 (A): CA 50.462 50.462 50.803 -0.341 RESID 91 (A): CB 20.652 20.652 20.920 -0.268 RESID 91 (A): H 7.788 7.788 7.548 0.240 RESID 92 (W): N 120.760 120.760 120.650 0.110 RESID 92 (W): HA 5.140 5.140 5.015 0.125 RESID 92 (W): C 175.960 175.960 176.302 -0.342 RESID 92 (W): CA 56.851 56.851 56.250 0.601 RESID 92 (W): CB 32.673 32.673 30.858 1.815 RESID 92 (W): H 8.235 8.235 8.488 -0.253 RESID 93 (E): N 124.341 124.341 125.257 -0.916 RESID 93 (E): HA 4.861 4.861 4.692 0.169 RESID 93 (E): C 175.515 175.515 175.460 0.055 RESID 93 (E): CA 54.779 54.779 54.778 0.001 RESID 93 (E): CB 33.192 33.192 32.845 0.347 RESID 93 (E): H 9.264 9.264 9.173 0.091 RESID 94 (E): N 126.987 126.987 129.908 -2.921 RESID 94 (E): HA 5.197 5.197 4.532 0.665 RESID 94 (E): C 177.604 177.604 176.485 1.119 RESID 94 (E): CA 56.604 56.604 57.103 -0.499 RESID 94 (E): CB 30.078 30.078 29.306 0.772 RESID 94 (E): H 9.123 9.123 9.207 -0.084 RESID 95 (V): N 122.004 122.004 127.126 -5.122 RESID 95 (V): HA 4.692 4.692 4.550 0.142 RESID 95 (V): C 175.719 175.719 175.589 0.130 RESID 95 (V): CA 61.335 61.335 62.346 -1.011 RESID 95 (V): CB 33.265 33.265 33.342 -0.077 RESID 95 (V): H 9.099 9.099 8.635 0.464 RESID 96 (G): N 107.961 107.961 106.942 1.019 RESID 96 (G): C 171.052 171.052 171.685 -0.633 RESID 96 (G): CA 46.112 46.112 45.459 0.653 RESID 96 (G): H 7.754 7.754 7.579 0.175 RESID 97 (R): N 117.467 117.467 121.961 -4.494 RESID 97 (R): HA 5.677 5.677 5.571 0.106 RESID 97 (R): C 174.403 174.403 175.624 -1.221 RESID 97 (R): CA 55.626 55.626 55.124 0.501 RESID 97 (R): CB 34.313 34.313 33.038 1.276 RESID 97 (R): H 8.489 8.489 8.423 0.066 RESID 98 (L): N 122.922 122.922 125.382 -2.460 RESID 98 (L): HA 4.925 4.925 4.891 0.034 RESID 98 (L): C 174.871 174.871 175.174 -0.303 RESID 98 (L): CA 53.971 53.971 54.094 -0.123 RESID 98 (L): CB 46.542 46.542 45.101 1.441 RESID 98 (L): H 9.504 9.504 9.373 0.131 RESID 99 (F): N 124.212 124.212 122.929 1.283 RESID 99 (F): HA 5.648 5.648 5.426 0.222 RESID 99 (F): CA 55.751 55.751 57.154 -1.403 RESID 99 (F): CB 41.232 41.232 42.678 -1.446 RESID 99 (F): H 9.146 9.146 8.815 0.331 RESID 100 (G): N 116.438 116.438 114.905 1.533 RESID 100 (G): C 173.343 173.343 174.189 -0.846 RESID 100 (G): CA 43.436 43.436 45.018 -1.582 RESID 100 (G): H 8.464 8.464 7.934 0.530 RESID 101 (S): N 112.597 112.597 113.168 -0.571 RESID 101 (S): HA 4.616 4.616 4.535 0.081 RESID 101 (S): C 175.075 175.075 172.824 2.251 RESID 101 (S): CA 58.288 58.288 59.831 -1.543 RESID 101 (S): CB 64.305 64.305 64.025 0.280 RESID 101 (S): H 8.366 8.366 8.259 0.107 RESID 102 (R): N 119.662 119.662 120.544 -0.882 RESID 102 (R): HA 4.931 4.931 4.723 0.208 RESID 102 (R): CA 52.820 52.820 53.463 -0.643 RESID 102 (R): CB 31.442 31.442 30.946 0.496 RESID 102 (R): H 7.767 7.767 8.489 -0.722 RESID 103 (P): HA 4.551 4.551 4.580 -0.029 RESID 103 (P): C 177.345 177.345 177.489 -0.144 RESID 103 (P): CA 62.076 62.076 62.617 -0.541 RESID 103 (P): CB 32.868 32.868 32.468 0.400 RESID 104 (R): N 121.205 121.205 123.775 -2.570 RESID 104 (R): HA 3.932 3.932 3.992 -0.060 RESID 104 (R): C 177.368 177.368 177.980 -0.612 RESID 104 (R): CA 60.911 60.911 59.590 1.321 RESID 104 (R): CB 30.164 30.164 29.432 0.732 RESID 104 (R): H 8.986 8.986 8.791 0.195 RESID 105 (A): N 119.508 119.508 121.254 -1.746 RESID 105 (A): HA 4.109 4.109 4.182 -0.073 RESID 105 (A): C 181.065 181.065 179.996 1.069 RESID 105 (A): CA 55.745 55.745 54.770 0.975 RESID 105 (A): CB 18.296 18.296 17.919 0.377 RESID 105 (A): H 9.033 9.033 8.584 0.449 RESID 106 (E): N 117.537 117.537 119.222 -1.685 RESID 106 (E): HA 4.129 4.129 4.146 -0.017 RESID 106 (E): C 178.041 178.041 178.733 -0.692 RESID 106 (E): CA 58.793 58.793 58.984 -0.191 RESID 106 (E): CB 30.234 30.234 29.888 0.346 RESID 106 (E): H 7.201 7.201 7.853 -0.652 RESID 107 (F): N 120.721 120.721 121.786 -1.065 RESID 107 (F): HA 4.184 4.184 4.127 0.057 RESID 107 (F): C 177.235 177.235 177.456 -0.221 RESID 107 (F): CA 61.743 61.743 62.238 -0.495 RESID 107 (F): CB 40.083 40.083 39.219 0.864 RESID 107 (F): H 8.555 8.555 8.751 -0.196 RESID 108 (L): N 117.219 117.219 119.239 -2.020 RESID 108 (L): HA 3.831 3.831 3.812 0.019 RESID 108 (L): C 178.406 178.406 178.791 -0.385 RESID 108 (L): CA 58.484 58.484 58.076 0.408 RESID 108 (L): CB 42.152 42.152 41.357 0.795 RESID 108 (L): H 8.364 8.364 8.611 -0.247 RESID 109 (K): N 118.680 118.680 119.606 -0.926 RESID 109 (K): HA 3.901 3.901 3.841 0.060 RESID 109 (K): C 179.696 179.696 179.053 0.643 RESID 109 (K): CA 60.182 60.182 59.879 0.303 RESID 109 (K): CB 32.266 32.266 32.109 0.157 RESID 109 (K): H 7.330 7.330 7.606 -0.276 RESID 110 (E): N 119.802 119.802 118.599 1.203 RESID 110 (E): HA 3.961 3.961 3.940 0.021 RESID 110 (E): C 179.903 179.903 178.983 0.920 RESID 110 (E): CA 59.124 59.124 58.711 0.413 RESID 110 (E): CB 28.772 28.772 28.943 -0.171 RESID 110 (E): H 8.077 8.077 8.225 -0.148 RESID 111 (L): N 120.129 120.129 118.162 1.967 RESID 111 (L): HA 3.532 3.532 3.840 -0.308 RESID 111 (L): C 179.792 179.792 179.185 0.607 RESID 111 (L): CA 57.434 57.434 57.091 0.343 RESID 111 (L): CB 42.728 42.728 41.333 1.395 RESID 111 (L): H 8.341 8.341 8.319 0.022 RESID 112 (R): N 118.350 118.350 119.832 -1.482 RESID 112 (R): HA 3.896 3.896 4.262 -0.366 RESID 112 (R): C 179.446 179.446 179.365 0.081 RESID 112 (R): CA 60.323 60.323 57.834 2.489 RESID 112 (R): CB 29.878 29.878 29.591 0.287 RESID 112 (R): H 8.166 8.166 7.712 0.454 RESID 113 (Q): N 118.358 118.358 120.016 -1.658 RESID 113 (Q): HA 4.093 4.093 4.010 0.083 RESID 113 (Q): C 179.137 179.137 178.586 0.551 RESID 113 (Q): CA 58.831 58.831 59.484 -0.653 RESID 113 (Q): CB 28.470 28.470 28.555 -0.085 RESID 113 (Q): H 7.842 7.842 8.224 -0.382 RESID 114 (V): N 120.174 120.174 118.910 1.264 RESID 114 (V): HA 3.651 3.651 3.784 -0.133 RESID 114 (V): C 177.853 177.853 177.581 0.272 RESID 114 (V): CA 66.063 66.063 66.666 -0.603 RESID 114 (V): CB 31.239 31.239 31.640 -0.401 RESID 114 (V): H 7.947 7.947 8.413 -0.466 RESID 115 (C): N 117.549 117.549 118.513 -0.964 RESID 115 (C): HA 4.080 4.080 4.291 -0.211 RESID 115 (C): C 177.204 177.204 176.921 0.283 RESID 115 (C): CA 63.574 63.574 61.077 2.497 RESID 115 (C): CB 26.757 26.757 26.214 0.543 RESID 115 (C): H 7.801 7.801 7.682 0.119 RESID 116 (V): N 119.053 119.053 122.352 -3.299 RESID 116 (V): HA 3.853 3.853 3.666 0.187 RESID 116 (V): C 178.840 178.840 177.781 1.059 RESID 116 (V): CA 65.442 65.442 66.516 -1.074 RESID 116 (V): CB 31.908 31.908 31.477 0.431 RESID 116 (V): H 7.465 7.465 7.920 -0.455 RESID 117 (K): N 121.003 121.003 119.638 1.365 RESID 117 (K): HA 4.176 4.176 4.109 0.067 RESID 117 (K): C 178.689 178.689 178.920 -0.231 RESID 117 (K): CA 58.555 58.555 59.170 -0.615 RESID 117 (K): CB 32.718 32.718 31.829 0.888 RESID 117 (K): H 7.915 7.915 7.663 0.252 RESID 118 (G): N 106.132 106.132 105.376 0.756 RESID 118 (G): C 174.909 174.909 174.703 0.206 RESID 118 (G): CA 45.964 45.964 46.508 -0.544 RESID 118 (G): H 8.472 8.472 7.891 0.581 RESID 119 (G): N 107.977 107.977 107.107 0.870 RESID 119 (G): C 174.631 174.631 174.269 0.362 RESID 119 (G): CA 45.966 45.966 45.343 0.623 RESID 119 (G): H 7.791 7.791 7.580 0.211 RESID 120 (A): N 123.981 123.981 124.567 -0.586 RESID 120 (A): HA 4.413 4.413 4.693 -0.280 RESID 120 (A): C 178.143 178.143 176.651 1.492 RESID 120 (A): CA 52.816 52.816 51.233 1.583 RESID 120 (A): CB 19.102 19.102 18.602 0.500 RESID 120 (A): H 8.171 8.171 7.819 0.352 RESID 121 (C): N 117.342 117.342 118.190 -0.848 RESID 121 (C): HA 4.510 4.510 4.363 0.147 RESID 121 (C): C 175.318 175.318 176.605 -1.287 RESID 121 (C): CA 58.974 58.974 58.990 -0.017 RESID 121 (C): CB 28.109 28.109 26.091 2.018 RESID 121 (C): H 8.200 8.200 7.822 0.378 RESID 122 (G): N 110.351 110.351 115.935 -5.584 RESID 122 (G): C 174.299 174.299 174.957 -0.658 RESID 122 (G): CA 45.525 45.525 46.058 -0.533 RESID 122 (G): H 8.367 8.367 8.667 -0.300 RESID 123 (E): N 120.589 120.589 121.233 -0.644 RESID 123 (E): HA 4.307 4.307 3.742 0.565 RESID 123 (E): C 177.296 177.296 176.527 0.769 RESID 123 (E): CA 56.830 56.830 58.392 -1.562 RESID 123 (E): CB 30.461 30.461 28.498 1.963 RESID 123 (E): H 8.280 8.280 8.321 -0.041 RESID 124 (G): N 109.521 109.521 106.195 3.326 RESID 124 (G): C 174.189 174.189 174.464 -0.275 RESID 124 (G): CA 45.540 45.540 44.861 0.679 RESID 124 (G): H 8.465 8.465 8.195 0.270 RESID 125 (H): N 118.418 118.418 120.267 -1.849 RESID 125 (H): CA 55.971 55.971 55.067 0.904 RESID 125 (H): CB 30.073 30.073 30.267 -0.194 RESID 125 (H): H 8.244 8.244 8.020 0.224 N HA C CA CB H RESID 3 (L): ----- 0.103 -0.126 -0.492 0.209 ----- RESID 4 (R): -0.009 -0.195 -0.477 0.064 0.024 -0.114 RESID 5 (W): -1.987 -0.149 0.403 -0.913 0.744 -0.262 RESID 6 (Y): -1.466 -0.037 ----- 1.363 0.240 -0.366 RESID 7 (P): ----- 0.204 0.183 -0.192 0.258 ----- RESID 8 (Y): -0.747 -0.049 ----- -0.600 0.594 -0.152 RESID 9 (P): ----- -0.132 1.915 -0.042 -0.595 ----- RESID 10 (E): -0.472 0.041 0.172 0.063 1.047 -1.143 RESID 11 (A): -1.192 -0.456 -0.722 -0.916 0.613 -0.099 RESID 12 (L): -2.529 -0.213 0.208 0.878 -0.482 -0.517 RESID 13 (A): -2.059 0.038 1.964 0.416 -0.190 -0.489 RESID 14 (L): -0.190 -0.101 0.606 -0.251 0.997 0.078 RESID 15 (A): 1.125 -0.156 0.943 0.893 1.218 0.446 RESID 16 (Q): -3.002 -0.210 0.668 0.419 0.141 0.100 RESID 17 (A): -0.521 -0.115 1.087 0.790 -0.932 -0.575 RESID 18 (H): -2.154 0.130 -0.313 -0.444 -0.134 0.075 RESID 19 (G): 2.492 ----- 0.712 1.656 ----- -0.192 RESID 20 (R): -0.652 0.086 -0.417 0.474 1.883 0.020 RESID 21 (M): -3.116 0.290 0.806 1.201 -0.493 -1.540 RESID 22 (V): -0.419 0.363 1.573 -0.402 1.294 0.328 RESID 23 (M): 0.483 -0.279 -0.464 -0.076 1.987 -0.205 RESID 24 (V): 4.361 0.269 -0.191 -0.098 0.751 0.815 RESID 25 (Y): -1.182 0.319 -0.454 -2.621 0.273 -0.045 RESID 26 (F): -1.316 0.217 -0.791 -0.167 0.638 0.180 RESID 27 (H): -1.859 0.298 0.084 -0.486 2.075 -0.905 RESID 28 (S): -3.433 -0.003 2.782 0.654 0.038 -0.668 RESID 29 (E): 8.082 -0.197 -0.418 0.738 0.313 0.864 RESID 30 (H): -2.736 0.153 -1.780 -2.613 -1.146 0.462 RESID 31 (C): 4.437 -0.015 2.042 -0.315 2.695 -0.911 RESID 32 (P): ----- -0.273 2.700 0.684 -0.092 ----- RESID 33 (Y): 5.239 0.139 2.818 0.641 0.217 0.278 RESID 34 (C): 11.916 -0.035 0.336 4.269 -0.063 1.385 RESID 35 (Q): -2.508 0.077 ----- 1.124 -0.034 -0.231 RESID 36 (Q): ----- 0.175 0.775 0.740 0.326 ----- RESID 37 (M): -0.868 0.252 1.420 0.086 -2.156 0.677 RESID 38 (N): 3.751 -0.010 -0.157 -0.645 -0.994 0.449 RESID 39 (T): -1.466 0.003 0.792 -0.132 1.301 0.339 RESID 40 (F): -2.099 0.281 -1.069 -1.125 2.115 0.861 RESID 41 (V): -1.313 0.604 -0.399 -0.024 1.804 -0.140 RESID 42 (L): -1.121 0.028 -1.454 1.207 -1.873 0.922 RESID 43 (S): -6.013 0.016 1.508 -1.885 0.783 -0.590 RESID 44 (D): 2.742 0.260 0.057 -0.895 1.489 0.174 RESID 45 (P): ----- 0.160 0.552 0.508 0.363 ----- RESID 46 (G): 1.861 ----- 0.603 0.290 ----- -0.050 RESID 47 (V): 1.901 -0.060 -0.303 0.522 0.965 0.270 RESID 48 (S): -2.457 0.005 0.365 0.213 -0.014 0.363 RESID 49 (R): -1.332 0.097 0.496 0.358 0.137 0.286 RESID 50 (L): 1.478 0.253 0.676 0.678 -0.084 -0.544 RESID 51 (L): -0.525 0.172 -0.419 1.027 2.018 0.849 RESID 52 (E): -2.256 0.200 -0.567 -0.803 1.145 -0.323 RESID 53 (A): -2.657 0.292 1.614 -0.807 1.363 -0.102 RESID 54 (R): -1.402 0.201 0.161 -0.867 2.376 -0.001 RESID 55 (F): -4.578 0.843 ----- -1.587 2.498 -0.112 RESID 56 (V): -1.046 0.018 0.559 1.881 1.498 -0.400 RESID 57 (V): -2.290 0.851 0.217 -0.114 1.659 1.277 RESID 58 (A): -2.967 0.095 -0.797 -0.699 1.026 0.057 RESID 59 (S): -4.120 -0.325 -0.208 -1.211 0.759 -0.347 RESID 60 (V): 1.533 -0.389 -1.800 0.218 -0.123 -0.174 RESID 61 (S): -3.788 -0.391 3.064 -0.943 -0.783 -0.523 RESID 62 (V): -3.943 0.015 -0.402 -0.126 1.388 0.145 RESID 63 (D): -1.406 0.026 0.258 0.329 -1.740 -0.625 RESID 64 (T): -5.578 0.180 -0.991 -1.602 1.326 -0.233 RESID 65 (P): ----- 0.105 1.672 0.034 0.198 ----- RESID 66 (E): -1.162 0.153 1.124 0.538 0.729 0.703 RESID 67 (G): 2.760 ----- 0.060 0.428 ----- 0.422 RESID 68 (Q): 0.359 -0.008 0.733 -0.174 -0.944 0.137 RESID 69 (E): 0.144 0.075 0.323 0.400 -0.360 -0.896 RESID 70 (L): -0.457 -0.024 0.057 0.056 1.212 -0.402 RESID 71 (A): 0.288 -0.349 0.655 -0.207 -0.819 0.430 RESID 72 (R): 0.485 0.140 2.263 0.164 0.110 0.077 RESID 73 (R): 2.081 -0.044 -0.601 0.337 -0.089 0.096 RESID 74 (Y): -2.032 -0.061 -0.862 0.567 0.236 -0.668 RESID 75 (R): 1.228 -0.254 1.418 0.132 -0.913 0.254 RESID 76 (V): -1.044 -0.464 2.379 1.579 -1.540 0.196 RESID 77 (P): ----- -0.287 -0.512 1.208 -0.586 ----- RESID 78 (G): -5.874 ----- -1.490 -1.237 ----- -1.770 RESID 79 (T): -6.142 0.860 ----- -4.263 2.148 0.608 RESID 80 (P): ----- 0.518 0.725 0.165 3.328 ----- RESID 81 (T): -1.854 0.391 -1.389 1.554 0.645 0.328 RESID 82 (F): -0.742 0.314 -0.071 -0.287 0.699 0.066 RESID 83 (V): 0.103 -0.363 -0.892 0.809 1.764 0.272 RESID 84 (F): -1.657 0.542 0.281 0.049 1.094 -0.435 RESID 85 (L): 1.077 0.454 0.593 -0.427 2.861 0.141 RESID 86 (V): -4.866 0.598 ----- -0.776 2.730 0.118 RESID 87 (P): ----- -0.768 1.198 0.509 0.035 ----- RESID 88 (K): 1.211 -0.320 -0.753 0.790 0.446 -0.494 RESID 89 (A): 2.796 0.039 -0.613 -0.553 -0.288 0.222 RESID 90 (G): -0.138 ----- 0.579 0.300 ----- -0.003 RESID 91 (A): 2.591 -0.069 1.296 -0.341 -0.268 0.240 RESID 92 (W): 0.110 0.125 -0.342 0.601 1.815 -0.253 RESID 93 (E): -0.916 0.169 0.055 0.001 0.347 0.091 RESID 94 (E): -2.921 0.665 1.119 -0.499 0.772 -0.084 RESID 95 (V): -5.122 0.142 0.130 -1.011 -0.077 0.464 RESID 96 (G): 1.019 ----- -0.633 0.653 ----- 0.175 RESID 97 (R): -4.494 0.106 -1.221 0.501 1.276 0.066 RESID 98 (L): -2.460 0.034 -0.303 -0.123 1.441 0.131 RESID 99 (F): 1.283 0.222 ----- -1.403 -1.446 0.331 RESID 100 (G): 1.533 ----- -0.846 -1.582 ----- 0.530 RESID 101 (S): -0.571 0.081 2.251 -1.543 0.280 0.107 RESID 102 (R): -0.882 0.208 ----- -0.643 0.496 -0.722 RESID 103 (P): ----- -0.029 -0.144 -0.541 0.400 ----- RESID 104 (R): -2.570 -0.060 -0.612 1.321 0.732 0.195 RESID 105 (A): -1.746 -0.073 1.069 0.975 0.377 0.449 RESID 106 (E): -1.685 -0.017 -0.692 -0.191 0.346 -0.652 RESID 107 (F): -1.065 0.057 -0.221 -0.495 0.864 -0.196 RESID 108 (L): -2.020 0.019 -0.385 0.408 0.795 -0.247 RESID 109 (K): -0.926 0.060 0.643 0.303 0.157 -0.276 RESID 110 (E): 1.203 0.021 0.920 0.413 -0.171 -0.148 RESID 111 (L): 1.967 -0.308 0.607 0.343 1.395 0.022 RESID 112 (R): -1.482 -0.366 0.081 2.489 0.287 0.454 RESID 113 (Q): -1.658 0.083 0.551 -0.653 -0.085 -0.382 RESID 114 (V): 1.264 -0.133 0.272 -0.603 -0.401 -0.466 RESID 115 (C): -0.964 -0.211 0.283 2.497 0.543 0.119 RESID 116 (V): -3.299 0.187 1.059 -1.074 0.431 -0.455 RESID 117 (K): 1.365 0.067 -0.231 -0.615 0.888 0.252 RESID 118 (G): 0.756 ----- 0.206 -0.544 ----- 0.581 RESID 119 (G): 0.870 ----- 0.362 0.623 ----- 0.211 RESID 120 (A): -0.586 -0.280 1.492 1.583 0.500 0.352 RESID 121 (C): -0.848 0.147 -1.287 -0.017 2.018 0.378 RESID 122 (G): -5.584 ----- -0.658 -0.533 ----- -0.300 RESID 123 (E): -0.644 0.565 0.769 -1.562 1.963 -0.041 RESID 124 (G): 3.326 ----- -0.275 0.679 ----- 0.270 RESID 125 (H): -1.849 ----- ----- 0.904 -0.194 0.224 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 112 Average Difference: 0.677 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 134 Average Difference: -0.064 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 114 Average Difference: -0.286 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 124 Average Difference: -0.014 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 113 Average Difference: -0.531 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 112 Average Difference: 0.001 +/- 0.506 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.222 -0.172 RESID 2 (S): CA 57.351 57.351 58.984 -1.633 RESID 2 (S): CB 63.259 63.259 63.741 -0.482 RESID 3 (L): HA 4.302 4.302 4.264 0.038 RESID 3 (L): C 175.706 175.706 176.354 -0.648 RESID 3 (L): CA 55.286 55.286 56.032 -0.746 RESID 3 (L): CB 42.920 42.920 42.571 0.349 RESID 4 (R): N 127.222 127.222 128.046 -0.824 RESID 4 (R): HA 4.318 4.318 4.352 -0.034 RESID 4 (R): C 173.862 173.862 174.424 -0.562 RESID 4 (R): CA 54.980 54.980 54.714 0.266 RESID 4 (R): CB 31.326 31.326 29.918 1.409 RESID 4 (R): H 8.502 8.502 8.734 -0.232 RESID 5 (W): N 123.052 123.052 126.248 -3.196 RESID 5 (W): HA 5.000 5.000 5.145 -0.145 RESID 5 (W): C 176.309 176.309 176.271 0.038 RESID 5 (W): CA 54.681 54.681 55.945 -1.264 RESID 5 (W): CB 30.890 30.890 29.625 1.265 RESID 5 (W): H 8.184 8.184 8.527 -0.343 RESID 6 (Y): N 120.957 120.957 123.913 -2.956 RESID 6 (Y): HA 4.979 4.979 4.999 -0.020 RESID 6 (Y): CA 57.184 57.184 55.874 1.310 RESID 6 (Y): CB 41.337 41.337 40.309 1.028 RESID 6 (Y): H 8.818 8.818 9.185 -0.367 RESID 7 (P): HA 4.910 4.910 4.678 0.232 RESID 7 (P): C 177.869 177.869 177.497 0.372 RESID 7 (P): CA 62.578 62.578 62.436 0.142 RESID 7 (P): CB 32.945 32.945 32.715 0.230 RESID 8 (Y): N 122.256 122.256 123.881 -1.625 RESID 8 (Y): HA 4.043 4.043 4.058 -0.015 RESID 8 (Y): CA 64.075 64.075 64.322 -0.247 RESID 8 (Y): CB 36.854 36.854 36.125 0.729 RESID 8 (Y): H 9.408 9.408 9.214 0.194 RESID 9 (P): HA 4.042 4.042 4.072 -0.030 RESID 9 (P): C 180.472 180.472 179.085 1.387 RESID 9 (P): CA 66.386 66.386 66.281 0.105 RESID 9 (P): CB 30.526 30.526 31.101 -0.575 RESID 10 (E): N 118.047 118.047 118.117 -0.070 RESID 10 (E): HA 4.054 4.054 4.009 0.045 RESID 10 (E): C 178.293 178.293 178.305 -0.012 RESID 10 (E): CA 59.030 59.030 58.867 0.162 RESID 10 (E): CB 30.309 30.309 28.985 1.324 RESID 10 (E): H 7.093 7.093 7.833 -0.740 RESID 11 (A): N 121.740 121.740 122.638 -0.898 RESID 11 (A): HA 3.621 3.621 4.014 -0.393 RESID 11 (A): C 178.890 178.890 179.872 -0.982 RESID 11 (A): CA 54.519 54.519 55.319 -0.800 RESID 11 (A): CB 19.045 19.045 18.268 0.777 RESID 11 (A): H 8.447 8.447 8.554 -0.107 RESID 12 (L): N 115.622 115.622 118.068 -2.446 RESID 12 (L): HA 3.451 3.451 3.801 -0.350 RESID 12 (L): C 179.331 179.331 179.047 0.284 RESID 12 (L): CA 58.523 58.523 57.505 1.018 RESID 12 (L): CB 40.445 40.445 40.978 -0.533 RESID 12 (L): H 7.354 7.354 7.689 -0.335 RESID 13 (A): N 120.240 120.240 123.383 -3.143 RESID 13 (A): HA 4.175 4.175 4.161 0.014 RESID 13 (A): C 181.630 181.630 179.832 1.798 RESID 13 (A): CA 55.325 55.325 55.255 0.070 RESID 13 (A): CB 18.155 18.155 18.245 -0.090 RESID 13 (A): H 7.201 7.201 7.694 -0.493 RESID 14 (L): N 120.757 120.757 120.339 0.418 RESID 14 (L): HA 4.087 4.087 4.004 0.083 RESID 14 (L): C 179.635 179.635 179.293 0.342 RESID 14 (L): CA 57.688 57.688 57.523 0.165 RESID 14 (L): CB 42.792 42.792 40.727 2.065 RESID 14 (L): H 8.202 8.202 8.647 -0.445 RESID 15 (A): N 121.483 121.483 120.537 0.946 RESID 15 (A): HA 3.874 3.874 3.997 -0.123 RESID 15 (A): C 180.839 180.839 179.866 0.973 RESID 15 (A): CA 56.248 56.248 55.122 1.126 RESID 15 (A): CB 19.636 19.636 18.461 1.175 RESID 15 (A): H 8.594 8.594 8.052 0.542 RESID 16 (Q): N 117.131 117.131 120.831 -3.700 RESID 16 (Q): HA 3.969 3.969 3.958 0.011 RESID 16 (Q): C 178.701 178.701 178.707 -0.006 RESID 16 (Q): CA 59.153 59.153 58.578 0.575 RESID 16 (Q): CB 28.879 28.879 28.558 0.321 RESID 16 (Q): H 8.609 8.609 8.795 -0.186 RESID 17 (A): N 120.088 120.088 120.498 -0.410 RESID 17 (A): HA 4.119 4.119 4.255 -0.136 RESID 17 (A): C 179.305 179.305 178.172 1.133 RESID 17 (A): CA 54.619 54.619 54.021 0.598 RESID 17 (A): CB 18.263 18.263 18.684 -0.421 RESID 17 (A): H 7.635 7.635 8.338 -0.703 RESID 18 (H): N 111.636 111.636 114.697 -3.061 RESID 18 (H): HA 4.812 4.812 4.678 0.134 RESID 18 (H): C 175.021 175.021 175.564 -0.543 RESID 18 (H): CA 55.537 55.537 55.362 0.175 RESID 18 (H): CB 31.211 31.211 31.214 -0.003 RESID 18 (H): H 7.728 7.728 7.519 0.209 RESID 19 (G): N 111.899 111.899 108.802 3.097 RESID 19 (G): C 175.071 175.071 174.228 0.843 RESID 19 (G): CA 47.655 47.655 45.635 2.020 RESID 19 (G): H 7.886 7.886 8.062 -0.176 RESID 20 (R): N 118.442 118.442 119.010 -0.568 RESID 20 (R): HA 4.611 4.611 4.528 0.083 RESID 20 (R): C 174.586 174.586 175.471 -0.885 RESID 20 (R): CA 54.512 54.512 53.729 0.783 RESID 20 (R): CB 34.275 34.275 32.506 1.769 RESID 20 (R): H 8.239 8.239 8.209 0.030 RESID 21 (M): N 115.457 115.457 117.977 -2.520 RESID 21 (M): HA 4.870 4.870 4.707 0.163 RESID 21 (M): C 175.707 175.707 175.198 0.509 RESID 21 (M): CA 56.111 56.111 55.123 0.988 RESID 21 (M): CB 35.717 35.717 35.444 0.273 RESID 21 (M): H 7.193 7.193 8.734 -1.541 RESID 22 (V): N 119.607 119.607 121.024 -1.417 RESID 22 (V): HA 5.310 5.310 4.752 0.558 RESID 22 (V): C 176.506 176.506 174.825 1.681 RESID 22 (V): CA 60.429 60.429 61.229 -0.800 RESID 22 (V): CB 35.658 35.658 32.476 3.182 RESID 22 (V): H 9.034 9.034 9.242 -0.208 RESID 23 (M): N 126.309 126.309 130.232 -3.923 RESID 23 (M): HA 4.878 4.878 4.905 -0.027 RESID 23 (M): C 173.960 173.960 174.010 -0.050 RESID 23 (M): CA 54.184 54.184 53.058 1.126 RESID 23 (M): CB 36.920 36.920 33.273 3.647 RESID 23 (M): H 8.704 8.704 9.291 -0.587 RESID 24 (V): N 128.959 128.959 129.631 -0.672 RESID 24 (V): HA 4.338 4.338 4.135 0.203 RESID 24 (V): C 174.245 174.245 173.962 0.283 RESID 24 (V): CA 61.753 61.753 62.159 -0.406 RESID 24 (V): CB 31.821 31.821 31.205 0.616 RESID 24 (V): H 9.908 9.908 9.182 0.726 RESID 25 (Y): N 129.726 129.726 130.296 -0.570 RESID 25 (Y): HA 5.227 5.227 5.143 0.084 RESID 25 (Y): C 173.393 173.393 173.787 -0.394 RESID 25 (Y): CA 53.083 53.083 55.418 -2.335 RESID 25 (Y): CB 39.518 39.518 40.092 -0.574 RESID 25 (Y): H 9.031 9.031 8.431 0.600 RESID 26 (F): N 126.719 126.719 127.303 -0.584 RESID 26 (F): HA 5.095 5.095 4.556 0.539 RESID 26 (F): C 174.151 174.151 174.914 -0.763 RESID 26 (F): CA 57.438 57.438 57.506 -0.068 RESID 26 (F): CB 39.624 39.624 38.556 1.068 RESID 26 (F): H 9.162 9.162 8.941 0.221 RESID 27 (H): N 118.311 118.311 120.413 -2.102 RESID 27 (H): HA 5.162 5.162 4.959 0.203 RESID 27 (H): C 173.044 173.044 174.120 -1.076 RESID 27 (H): CA 53.460 53.460 53.325 0.135 RESID 27 (H): CB 35.088 35.088 32.897 2.191 RESID 27 (H): H 8.168 8.168 8.750 -0.582 RESID 28 (S): N 112.150 112.150 114.787 -2.637 RESID 28 (S): HA 4.790 4.790 5.301 -0.511 RESID 28 (S): C 176.815 176.815 174.408 2.407 RESID 28 (S): CA 56.260 56.260 56.772 -0.512 RESID 28 (S): CB 65.470 65.470 66.904 -1.434 RESID 28 (S): H 7.545 7.545 8.834 -1.289 RESID 29 (E): N 130.603 130.603 124.717 5.886 RESID 29 (E): HA 4.100 4.100 4.084 0.016 RESID 29 (E): C 176.980 176.980 177.646 -0.666 RESID 29 (E): CA 58.670 58.670 59.130 -0.460 RESID 29 (E): CB 29.639 29.639 29.891 -0.252 RESID 29 (E): H 9.681 9.681 9.687 -0.006 RESID 30 (H): N 114.752 114.752 118.640 -3.888 RESID 30 (H): HA 4.694 4.694 4.640 0.054 RESID 30 (H): C 173.679 173.679 174.716 -1.037 RESID 30 (H): CA 54.393 54.393 54.980 -0.587 RESID 30 (H): CB 29.372 29.372 28.581 0.791 RESID 30 (H): H 8.226 8.226 8.492 -0.266 RESID 31 (C): N 124.685 124.685 118.626 6.059 RESID 31 (C): HA 4.946 4.946 4.646 0.300 RESID 31 (C): C 175.771 175.771 174.458 1.313 RESID 31 (C): CA 56.116 56.116 55.763 0.353 RESID 31 (C): CB 31.415 31.415 27.046 4.369 RESID 31 (C): H 7.091 7.091 7.449 -0.358 RESID 32 (P): HA 4.334 4.334 4.342 -0.008 RESID 32 (P): C 179.352 179.352 177.383 1.969 RESID 32 (P): CA 64.193 64.193 64.803 -0.610 RESID 32 (P): CB 32.072 32.072 32.007 0.065 RESID 33 (Y): N 125.092 125.092 118.343 6.749 RESID 33 (Y): HA 4.495 4.495 4.442 0.053 RESID 33 (Y): C 179.457 179.457 177.533 1.924 RESID 33 (Y): CA 60.880 60.880 60.138 0.742 RESID 33 (Y): CB 38.345 38.345 38.749 -0.404 RESID 33 (Y): H 8.621 8.621 8.462 0.159 RESID 34 (C): N 127.272 127.272 120.327 6.945 RESID 34 (C): HA 4.335 4.335 4.087 0.248 RESID 34 (C): C 176.672 176.672 176.223 0.449 RESID 34 (C): CA 64.159 64.159 62.113 2.046 RESID 34 (C): CB 28.877 28.877 27.311 1.566 RESID 34 (C): H 9.440 9.440 8.759 0.681 RESID 35 (Q): N 118.373 118.373 118.997 -0.624 RESID 35 (Q): HA 4.059 4.059 3.880 0.179 RESID 35 (Q): CA 59.374 59.374 58.729 0.645 RESID 35 (Q): CB 27.576 27.576 26.648 0.928 RESID 35 (Q): H 7.866 7.866 8.279 -0.413 RESID 36 (Q): HA 4.246 4.246 4.175 0.071 RESID 36 (Q): C 178.881 178.881 178.093 0.788 RESID 36 (Q): CA 59.626 59.626 58.398 1.228 RESID 36 (Q): CB 28.605 28.605 28.855 -0.250 RESID 37 (M): N 117.759 117.759 117.145 0.614 RESID 37 (M): HA 4.488 4.488 4.263 0.225 RESID 37 (M): C 179.838 179.838 178.252 1.586 RESID 37 (M): CA 57.229 57.229 59.112 -1.883 RESID 37 (M): CB 29.983 29.983 32.064 -2.081 RESID 37 (M): H 8.125 8.125 7.443 0.682 RESID 38 (N): N 122.249 122.249 117.866 4.383 RESID 38 (N): HA 4.362 4.362 4.346 0.016 RESID 38 (N): C 177.355 177.355 176.529 0.826 RESID 38 (N): CA 56.435 56.435 56.394 0.041 RESID 38 (N): CB 37.512 37.512 38.597 -1.085 RESID 38 (N): H 9.245 9.245 8.818 0.427 RESID 39 (T): N 113.554 113.554 114.990 -1.436 RESID 39 (T): HA 3.853 3.853 4.026 -0.172 RESID 39 (T): C 176.277 176.277 175.724 0.553 RESID 39 (T): CA 65.843 65.843 65.535 0.308 RESID 39 (T): CB 69.595 69.595 69.069 0.526 RESID 39 (T): H 8.034 8.034 7.316 0.718 RESID 40 (F): N 116.394 116.394 120.386 -3.992 RESID 40 (F): HA 4.820 4.820 4.424 0.396 RESID 40 (F): C 176.255 176.255 177.495 -1.240 RESID 40 (F): CA 59.715 59.715 61.852 -2.137 RESID 40 (F): CB 40.885 40.885 38.675 2.210 RESID 40 (F): H 8.309 8.309 8.600 -0.291 RESID 41 (V): N 117.246 117.246 118.525 -1.279 RESID 41 (V): HA 4.306 4.306 3.754 0.552 RESID 41 (V): C 176.704 176.704 178.127 -1.423 RESID 41 (V): CA 65.839 65.839 66.535 -0.696 RESID 41 (V): CB 33.639 33.639 31.699 1.940 RESID 41 (V): H 7.678 7.678 7.944 -0.266 RESID 42 (L): N 117.179 117.179 117.620 -0.441 RESID 42 (L): HA 3.948 3.948 4.126 -0.178 RESID 42 (L): C 175.837 175.837 177.028 -1.191 RESID 42 (L): CA 57.296 57.296 56.289 1.007 RESID 42 (L): CB 41.115 41.115 42.212 -1.097 RESID 42 (L): H 8.882 8.882 8.389 0.493 RESID 43 (S): N 105.494 105.494 111.703 -6.209 RESID 43 (S): HA 4.408 4.408 4.441 -0.033 RESID 43 (S): C 175.397 175.397 173.878 1.519 RESID 43 (S): CA 57.144 57.144 58.985 -1.841 RESID 43 (S): CB 64.117 64.117 64.023 0.094 RESID 43 (S): H 6.785 6.785 7.301 -0.516 RESID 44 (D): N 126.617 126.617 124.504 2.113 RESID 44 (D): HA 4.811 4.811 4.589 0.222 RESID 44 (D): C 175.644 175.644 175.781 -0.137 RESID 44 (D): CA 52.673 52.673 53.677 -1.004 RESID 44 (D): CB 43.673 43.673 42.427 1.246 RESID 44 (D): H 7.443 7.443 7.264 0.179 RESID 45 (P): HA 4.352 4.352 4.292 0.060 RESID 45 (P): C 178.792 178.792 178.051 0.741 RESID 45 (P): CA 65.759 65.759 65.108 0.651 RESID 45 (P): CB 32.339 32.339 32.005 0.334 RESID 46 (G): N 107.270 107.270 104.901 2.369 RESID 46 (G): C 176.799 176.799 176.198 0.601 RESID 46 (G): CA 47.028 47.028 46.468 0.560 RESID 46 (G): H 8.161 8.161 8.815 -0.654 RESID 47 (V): N 124.473 124.473 121.911 2.562 RESID 47 (V): HA 3.595 3.595 3.856 -0.261 RESID 47 (V): C 177.886 177.886 177.688 0.198 RESID 47 (V): CA 66.500 66.500 65.035 1.465 RESID 47 (V): CB 32.425 32.425 31.359 1.066 RESID 47 (V): H 8.344 8.344 7.805 0.539 RESID 48 (S): N 113.807 113.807 116.281 -2.474 RESID 48 (S): HA 4.053 4.053 4.206 -0.153 RESID 48 (S): C 176.889 176.889 176.143 0.746 RESID 48 (S): CA 62.777 62.777 62.635 0.142 RESID 48 (S): CB 62.884 62.884 63.041 -0.157 RESID 48 (S): H 9.023 9.023 8.825 0.198 RESID 49 (R): N 119.875 119.875 121.057 -1.182 RESID 49 (R): HA 4.164 4.164 4.165 -0.001 RESID 49 (R): C 179.398 179.398 178.038 1.360 RESID 49 (R): CA 59.558 59.558 58.725 0.833 RESID 49 (R): CB 30.247 30.247 29.629 0.618 RESID 49 (R): H 8.081 8.081 8.093 -0.012 RESID 50 (L): N 121.717 121.717 119.909 1.808 RESID 50 (L): HA 4.379 4.379 4.142 0.237 RESID 50 (L): C 179.482 179.482 178.800 0.682 RESID 50 (L): CA 58.206 58.206 57.257 0.949 RESID 50 (L): CB 41.835 41.835 42.005 -0.170 RESID 50 (L): H 7.291 7.291 7.408 -0.117 RESID 51 (L): N 118.677 118.677 119.148 -0.471 RESID 51 (L): HA 4.290 4.290 4.036 0.254 RESID 51 (L): C 179.233 179.233 179.523 -0.290 RESID 51 (L): CA 58.343 58.343 57.255 1.088 RESID 51 (L): CB 42.386 42.386 40.554 1.832 RESID 51 (L): H 8.358 8.358 7.495 0.863 RESID 52 (E): N 116.437 116.437 117.017 -0.580 RESID 52 (E): HA 4.168 4.168 3.999 0.169 RESID 52 (E): C 178.898 178.898 177.788 1.110 RESID 52 (E): CA 58.993 58.993 59.130 -0.137 RESID 52 (E): CB 30.205 30.205 29.416 0.789 RESID 52 (E): H 8.715 8.715 8.709 0.006 RESID 53 (A): N 119.092 119.092 119.934 -0.842 RESID 53 (A): HA 4.427 4.427 4.337 0.090 RESID 53 (A): C 180.298 180.298 177.721 2.577 RESID 53 (A): CA 54.563 54.563 54.617 -0.054 RESID 53 (A): CB 20.218 20.218 19.808 0.410 RESID 53 (A): H 7.782 7.782 7.558 0.224 RESID 54 (R): N 111.562 111.562 112.653 -1.091 RESID 54 (R): HA 4.655 4.655 4.465 0.190 RESID 54 (R): C 175.560 175.560 174.560 1.000 RESID 54 (R): CA 55.031 55.031 55.195 -0.164 RESID 54 (R): CB 33.337 33.337 30.694 2.643 RESID 54 (R): H 7.740 7.740 7.887 -0.147 RESID 55 (F): N 117.038 117.038 120.970 -3.932 RESID 55 (F): HA 5.662 5.662 5.318 0.344 RESID 55 (F): CA 56.828 56.828 57.230 -0.402 RESID 55 (F): CB 43.282 43.282 42.439 0.843 RESID 55 (F): H 8.555 8.555 8.329 0.226 RESID 56 (V): N 121.038 121.038 124.200 -3.162 RESID 56 (V): HA 4.325 4.325 4.287 0.038 RESID 56 (V): C 175.305 175.305 174.850 0.455 RESID 56 (V): CA 62.946 62.946 61.564 1.382 RESID 56 (V): CB 34.505 34.505 33.108 1.397 RESID 56 (V): H 8.817 8.817 9.361 -0.544 RESID 57 (V): N 125.781 125.781 128.863 -3.082 RESID 57 (V): HA 4.976 4.976 4.308 0.668 RESID 57 (V): C 174.535 174.535 174.379 0.156 RESID 57 (V): CA 61.390 61.390 61.346 0.044 RESID 57 (V): CB 32.936 32.936 31.569 1.367 RESID 57 (V): H 9.498 9.498 8.253 1.245 RESID 58 (A): N 128.137 128.137 130.831 -2.694 RESID 58 (A): HA 5.621 5.621 5.489 0.132 RESID 58 (A): C 175.953 175.953 176.827 -0.874 RESID 58 (A): CA 48.764 48.764 49.520 -0.756 RESID 58 (A): CB 21.715 21.715 20.836 0.879 RESID 58 (A): H 9.062 9.062 9.206 -0.144 RESID 59 (S): N 117.343 117.343 121.442 -4.099 RESID 59 (S): HA 4.693 4.693 4.955 -0.262 RESID 59 (S): C 174.092 174.092 174.300 -0.208 RESID 59 (S): CA 56.135 56.135 57.778 -1.643 RESID 59 (S): CB 63.731 63.731 62.855 0.876 RESID 59 (S): H 8.676 8.676 8.985 -0.309 RESID 60 (V): N 129.829 129.829 128.123 1.706 RESID 60 (V): HA 3.929 3.929 4.130 -0.201 RESID 60 (V): C 172.999 172.999 174.668 -1.669 RESID 60 (V): CA 61.522 61.522 61.143 0.379 RESID 60 (V): CB 33.335 33.335 32.836 0.499 RESID 60 (V): H 8.716 8.716 8.218 0.498 RESID 61 (S): N 119.457 119.457 123.010 -3.553 RESID 61 (S): HA 4.211 4.211 4.404 -0.193 RESID 61 (S): C 178.511 178.511 175.878 2.633 RESID 61 (S): CA 55.404 55.404 57.320 -1.916 RESID 61 (S): CB 63.080 63.080 63.623 -0.543 RESID 61 (S): H 8.250 8.250 8.273 -0.023 RESID 62 (V): N 123.331 123.331 126.353 -3.022 RESID 62 (V): HA 4.041 4.041 3.741 0.300 RESID 62 (V): C 174.434 174.434 176.131 -1.697 RESID 62 (V): CA 62.777 62.777 65.493 -2.716 RESID 62 (V): CB 29.867 29.867 31.183 -1.316 RESID 62 (V): H 8.954 8.954 8.588 0.366 RESID 63 (D): N 119.953 119.953 117.351 2.602 RESID 63 (D): HA 4.719 4.719 4.553 0.166 RESID 63 (D): C 175.930 175.930 176.710 -0.780 RESID 63 (D): CA 54.930 54.930 55.723 -0.793 RESID 63 (D): CB 41.218 41.218 41.210 0.008 RESID 63 (D): H 7.966 7.966 8.455 -0.489 RESID 64 (T): N 108.822 108.822 112.966 -4.144 RESID 64 (T): HA 4.963 4.963 4.806 0.157 RESID 64 (T): C 173.012 173.012 173.760 -0.748 RESID 64 (T): CA 58.176 58.176 59.335 -1.159 RESID 64 (T): CB 70.326 70.326 69.851 0.475 RESID 64 (T): H 7.315 7.315 7.444 -0.129 RESID 65 (P): HA 4.288 4.288 4.412 -0.124 RESID 65 (P): C 180.307 180.307 178.646 1.661 RESID 65 (P): CA 65.841 65.841 65.988 -0.147 RESID 65 (P): CB 31.961 31.961 31.664 0.297 RESID 66 (E): N 118.398 118.398 118.116 0.282 RESID 66 (E): HA 4.161 4.161 4.104 0.057 RESID 66 (E): C 179.940 179.940 179.091 0.849 RESID 66 (E): CA 59.939 59.939 59.715 0.224 RESID 66 (E): CB 28.871 28.871 27.724 1.147 RESID 66 (E): H 9.304 9.304 8.909 0.395 RESID 67 (G): N 110.592 110.592 108.148 2.444 RESID 67 (G): C 176.529 176.529 176.393 0.136 RESID 67 (G): CA 46.864 46.864 46.356 0.508 RESID 67 (G): H 8.172 8.172 7.641 0.531 RESID 68 (Q): N 121.948 121.948 121.769 0.179 RESID 68 (Q): HA 4.013 4.013 3.995 0.018 RESID 68 (Q): C 179.366 179.366 178.446 0.920 RESID 68 (Q): CA 59.191 59.191 58.720 0.471 RESID 68 (Q): CB 27.934 27.934 28.758 -0.824 RESID 68 (Q): H 8.504 8.504 8.678 -0.174 RESID 69 (E): N 120.280 120.280 120.967 -0.687 RESID 69 (E): HA 4.170 4.170 4.111 0.059 RESID 69 (E): C 179.360 179.360 178.796 0.564 RESID 69 (E): CA 59.490 59.490 58.961 0.529 RESID 69 (E): CB 28.931 28.931 29.201 -0.270 RESID 69 (E): H 7.815 7.815 8.353 -0.538 RESID 70 (L): N 121.041 121.041 119.937 1.104 RESID 70 (L): HA 4.116 4.116 4.160 -0.044 RESID 70 (L): C 178.961 178.961 179.122 -0.161 RESID 70 (L): CA 58.193 58.193 57.577 0.616 RESID 70 (L): CB 42.727 42.727 41.567 1.160 RESID 70 (L): H 7.758 7.758 7.988 -0.230 RESID 71 (A): N 122.094 122.094 122.268 -0.174 RESID 71 (A): HA 3.573 3.573 4.015 -0.442 RESID 71 (A): C 179.966 179.966 178.638 1.328 RESID 71 (A): CA 55.038 55.038 55.193 -0.155 RESID 71 (A): CB 17.419 17.419 18.591 -1.172 RESID 71 (A): H 8.745 8.745 8.581 0.164 RESID 72 (R): N 118.463 118.463 116.602 1.861 RESID 72 (R): HA 4.121 4.121 4.216 -0.095 RESID 72 (R): C 180.905 180.905 177.887 3.018 RESID 72 (R): CA 59.524 59.524 58.287 1.237 RESID 72 (R): CB 30.302 30.302 29.984 0.318 RESID 72 (R): H 7.862 7.862 7.610 0.252 RESID 73 (R): N 122.223 122.223 119.631 2.592 RESID 73 (R): HA 3.958 3.958 4.049 -0.091 RESID 73 (R): C 178.562 178.562 178.493 0.069 RESID 73 (R): CA 59.538 59.538 58.640 0.898 RESID 73 (R): CB 30.191 30.191 30.711 -0.520 RESID 73 (R): H 8.189 8.189 8.026 0.163 RESID 74 (Y): N 114.319 114.319 116.472 -2.153 RESID 74 (Y): HA 4.401 4.401 4.445 -0.044 RESID 74 (Y): C 174.321 174.321 175.102 -0.781 RESID 74 (Y): CA 59.784 59.784 59.648 0.136 RESID 74 (Y): CB 39.264 39.264 38.858 0.406 RESID 74 (Y): H 8.047 8.047 8.601 -0.554 RESID 75 (R): N 119.572 119.572 116.619 2.953 RESID 75 (R): HA 3.869 3.869 4.105 -0.236 RESID 75 (R): C 175.880 175.880 174.732 1.148 RESID 75 (R): CA 56.840 56.840 56.971 -0.131 RESID 75 (R): CB 26.508 26.508 27.636 -1.128 RESID 75 (R): H 7.865 7.865 7.420 0.445 RESID 76 (V): N 119.885 119.885 120.330 -0.445 RESID 76 (V): HA 3.791 3.791 4.204 -0.413 RESID 76 (V): C 176.374 176.374 173.890 2.484 RESID 76 (V): CA 60.756 60.756 59.067 1.689 RESID 76 (V): CB 31.913 31.913 33.177 -1.264 RESID 76 (V): H 8.024 8.024 7.473 0.551 RESID 77 (P): HA 4.397 4.397 4.574 -0.177 RESID 77 (P): C 175.829 175.829 176.547 -0.718 RESID 77 (P): CA 63.462 63.462 62.227 1.235 RESID 77 (P): CB 31.757 31.757 32.153 -0.396 RESID 78 (G): N 105.453 105.453 112.085 -6.632 RESID 78 (G): C 171.794 171.794 172.878 -1.084 RESID 78 (G): CA 44.609 44.609 44.849 -0.240 RESID 78 (G): H 6.725 6.725 8.366 -1.641 RESID 79 (T): N 110.056 110.056 119.255 -9.199 RESID 79 (T): HA 4.886 4.886 4.659 0.227 RESID 79 (T): CA 57.957 57.957 59.796 -1.839 RESID 79 (T): CB 70.685 70.685 70.064 0.621 RESID 79 (T): H 8.771 8.771 8.215 0.556 RESID 80 (P): HA 5.079 5.079 4.703 0.376 RESID 80 (P): C 176.536 176.536 175.687 0.849 RESID 80 (P): CA 62.559 62.559 61.765 0.794 RESID 80 (P): CB 35.671 35.671 32.886 2.785 RESID 81 (T): N 116.755 116.755 117.315 -0.560 RESID 81 (T): HA 5.425 5.425 4.884 0.541 RESID 81 (T): C 171.960 171.960 173.335 -1.375 RESID 81 (T): CA 63.540 63.540 61.533 2.007 RESID 81 (T): CB 71.840 71.840 70.550 1.290 RESID 81 (T): H 8.176 8.176 7.777 0.399 RESID 82 (F): N 126.263 126.263 127.634 -1.371 RESID 82 (F): HA 5.636 5.636 5.232 0.404 RESID 82 (F): C 174.738 174.738 174.799 -0.061 RESID 82 (F): CA 55.770 55.770 56.235 -0.465 RESID 82 (F): CB 41.280 41.280 39.911 1.369 RESID 82 (F): H 9.540 9.540 9.046 0.494 RESID 83 (V): N 123.703 123.703 122.607 1.096 RESID 83 (V): HA 4.541 4.541 4.922 -0.381 RESID 83 (V): C 174.159 174.159 174.573 -0.414 RESID 83 (V): CA 62.029 62.029 60.873 1.156 RESID 83 (V): CB 35.107 35.107 34.444 0.663 RESID 83 (V): H 9.208 9.208 8.939 0.269 RESID 84 (F): N 126.003 126.003 125.931 0.072 RESID 84 (F): HA 5.810 5.810 5.606 0.204 RESID 84 (F): C 175.481 175.481 175.085 0.396 RESID 84 (F): CA 57.253 57.253 56.154 1.099 RESID 84 (F): CB 41.812 41.812 41.135 0.677 RESID 84 (F): H 8.878 8.878 8.615 0.263 RESID 85 (L): N 123.597 123.597 123.662 -0.065 RESID 85 (L): HA 5.894 5.894 5.662 0.232 RESID 85 (L): C 176.528 176.528 176.256 0.272 RESID 85 (L): CA 53.370 53.370 53.640 -0.270 RESID 85 (L): CB 48.199 48.199 44.550 3.649 RESID 85 (L): H 9.604 9.604 9.274 0.330 RESID 86 (V): N 118.274 118.274 122.978 -4.704 RESID 86 (V): HA 5.218 5.218 4.653 0.565 RESID 86 (V): CA 57.561 57.561 58.659 -1.098 RESID 86 (V): CB 35.493 35.493 33.279 2.214 RESID 86 (V): H 9.457 9.457 9.264 0.193 RESID 87 (P): HA 3.948 3.948 4.869 -0.921 RESID 87 (P): C 177.132 177.132 176.107 1.025 RESID 87 (P): CA 62.363 62.363 61.570 0.793 RESID 87 (P): CB 30.658 30.658 30.558 0.100 RESID 88 (K): N 124.554 124.554 121.276 3.278 RESID 88 (K): HA 4.279 4.279 4.343 -0.064 RESID 88 (K): C 175.739 175.739 176.315 -0.576 RESID 88 (K): CA 55.650 55.650 56.038 -0.388 RESID 88 (K): CB 34.698 34.698 34.557 0.141 RESID 88 (K): H 8.119 8.119 8.323 -0.204 RESID 89 (A): N 130.786 130.786 125.341 5.445 RESID 89 (A): HA 3.970 3.970 3.990 -0.020 RESID 89 (A): C 176.947 176.947 177.302 -0.355 RESID 89 (A): CA 53.190 53.190 53.973 -0.783 RESID 89 (A): CB 17.379 17.379 17.650 -0.271 RESID 89 (A): H 9.128 9.128 8.828 0.300 RESID 90 (G): N 106.698 106.698 106.055 0.643 RESID 90 (G): C 173.352 173.352 172.925 0.427 RESID 90 (G): CA 45.586 45.586 45.125 0.461 RESID 90 (G): H 8.393 8.393 8.142 0.251 RESID 91 (A): N 125.038 125.038 122.024 3.014 RESID 91 (A): HA 4.577 4.577 4.594 -0.017 RESID 91 (A): C 175.940 175.940 174.298 1.642 RESID 91 (A): CA 50.462 50.462 51.338 -0.876 RESID 91 (A): CB 20.652 20.652 20.841 -0.189 RESID 91 (A): H 7.788 7.788 7.553 0.235 RESID 92 (W): N 120.760 120.760 119.571 1.189 RESID 92 (W): HA 5.140 5.140 4.928 0.212 RESID 92 (W): C 175.960 175.960 176.101 -0.141 RESID 92 (W): CA 56.851 56.851 56.383 0.468 RESID 92 (W): CB 32.673 32.673 30.769 1.904 RESID 92 (W): H 8.235 8.235 8.434 -0.199 RESID 93 (E): N 124.341 124.341 125.079 -0.738 RESID 93 (E): HA 4.861 4.861 4.652 0.209 RESID 93 (E): C 175.515 175.515 175.648 -0.133 RESID 93 (E): CA 54.779 54.779 55.038 -0.259 RESID 93 (E): CB 33.192 33.192 31.983 1.209 RESID 93 (E): H 9.264 9.264 8.999 0.265 RESID 94 (E): N 126.987 126.987 129.888 -2.901 RESID 94 (E): HA 5.197 5.197 4.611 0.586 RESID 94 (E): C 177.604 177.604 177.077 0.527 RESID 94 (E): CA 56.604 56.604 56.455 0.149 RESID 94 (E): CB 30.078 30.078 29.378 0.700 RESID 94 (E): H 9.123 9.123 9.154 -0.031 RESID 95 (V): N 122.004 122.004 121.416 0.588 RESID 95 (V): HA 4.692 4.692 4.312 0.380 RESID 95 (V): C 175.719 175.719 175.666 0.053 RESID 95 (V): CA 61.335 61.335 62.175 -0.840 RESID 95 (V): CB 33.265 33.265 31.770 1.495 RESID 95 (V): H 9.099 9.099 8.847 0.252 RESID 96 (G): N 107.961 107.961 107.718 0.243 RESID 96 (G): C 171.052 171.052 171.924 -0.872 RESID 96 (G): CA 46.112 46.112 44.940 1.172 RESID 96 (G): H 7.754 7.754 7.515 0.239 RESID 97 (R): N 117.467 117.467 119.926 -2.459 RESID 97 (R): HA 5.677 5.677 5.707 -0.030 RESID 97 (R): C 174.403 174.403 175.725 -1.322 RESID 97 (R): CA 55.626 55.626 55.035 0.591 RESID 97 (R): CB 34.313 34.313 33.783 0.530 RESID 97 (R): H 8.489 8.489 8.430 0.059 RESID 98 (L): N 122.922 122.922 124.700 -1.778 RESID 98 (L): HA 4.925 4.925 4.963 -0.038 RESID 98 (L): C 174.871 174.871 175.438 -0.567 RESID 98 (L): CA 53.971 53.971 54.233 -0.262 RESID 98 (L): CB 46.542 46.542 44.517 2.025 RESID 98 (L): H 9.504 9.504 9.239 0.265 RESID 99 (F): N 124.212 124.212 123.799 0.413 RESID 99 (F): HA 5.648 5.648 5.494 0.154 RESID 99 (F): CA 55.751 55.751 57.176 -1.425 RESID 99 (F): CB 41.232 41.232 41.988 -0.756 RESID 99 (F): H 9.146 9.146 8.808 0.338 RESID 100 (G): N 116.438 116.438 113.534 2.904 RESID 100 (G): C 173.343 173.343 173.261 0.082 RESID 100 (G): CA 43.436 43.436 44.743 -1.307 RESID 100 (G): H 8.464 8.464 8.380 0.084 RESID 101 (S): N 112.597 112.597 113.456 -0.859 RESID 101 (S): HA 4.616 4.616 4.278 0.338 RESID 101 (S): C 175.075 175.075 173.608 1.467 RESID 101 (S): CA 58.288 58.288 59.326 -1.038 RESID 101 (S): CB 64.305 64.305 63.332 0.973 RESID 101 (S): H 8.366 8.366 8.265 0.101 RESID 102 (R): N 119.662 119.662 125.176 -5.514 RESID 102 (R): HA 4.931 4.931 4.814 0.117 RESID 102 (R): CA 52.820 52.820 52.381 0.439 RESID 102 (R): CB 31.442 31.442 30.559 0.883 RESID 102 (R): H 7.767 7.767 8.700 -0.933 RESID 103 (P): HA 4.551 4.551 4.578 -0.027 RESID 103 (P): C 177.345 177.345 177.864 -0.519 RESID 103 (P): CA 62.076 62.076 62.167 -0.091 RESID 103 (P): CB 32.868 32.868 32.777 0.091 RESID 104 (R): N 121.205 121.205 122.103 -0.898 RESID 104 (R): HA 3.932 3.932 3.867 0.065 RESID 104 (R): C 177.368 177.368 178.205 -0.837 RESID 104 (R): CA 60.911 60.911 60.755 0.156 RESID 104 (R): CB 30.164 30.164 29.967 0.197 RESID 104 (R): H 8.986 8.986 8.957 0.029 RESID 105 (A): N 119.508 119.508 120.139 -0.631 RESID 105 (A): HA 4.109 4.109 4.156 -0.047 RESID 105 (A): C 181.065 181.065 180.093 0.972 RESID 105 (A): CA 55.745 55.745 55.063 0.682 RESID 105 (A): CB 18.296 18.296 17.845 0.451 RESID 105 (A): H 9.033 9.033 8.615 0.418 RESID 106 (E): N 117.537 117.537 119.453 -1.916 RESID 106 (E): HA 4.129 4.129 4.067 0.062 RESID 106 (E): C 178.041 178.041 178.872 -0.831 RESID 106 (E): CA 58.793 58.793 58.993 -0.200 RESID 106 (E): CB 30.234 30.234 29.370 0.864 RESID 106 (E): H 7.201 7.201 7.474 -0.273 RESID 107 (F): N 120.721 120.721 121.279 -0.558 RESID 107 (F): HA 4.184 4.184 4.089 0.095 RESID 107 (F): C 177.235 177.235 177.712 -0.477 RESID 107 (F): CA 61.743 61.743 61.689 0.054 RESID 107 (F): CB 40.083 40.083 39.170 0.913 RESID 107 (F): H 8.555 8.555 8.440 0.115 RESID 108 (L): N 117.219 117.219 119.174 -1.955 RESID 108 (L): HA 3.831 3.831 3.710 0.121 RESID 108 (L): C 178.406 178.406 178.859 -0.453 RESID 108 (L): CA 58.484 58.484 58.233 0.251 RESID 108 (L): CB 42.152 42.152 41.352 0.800 RESID 108 (L): H 8.364 8.364 8.900 -0.536 RESID 109 (K): N 118.680 118.680 118.906 -0.226 RESID 109 (K): HA 3.901 3.901 3.898 0.003 RESID 109 (K): C 179.696 179.696 179.019 0.677 RESID 109 (K): CA 60.182 60.182 59.949 0.233 RESID 109 (K): CB 32.266 32.266 32.317 -0.051 RESID 109 (K): H 7.330 7.330 7.604 -0.274 RESID 110 (E): N 119.802 119.802 118.949 0.853 RESID 110 (E): HA 3.961 3.961 4.007 -0.046 RESID 110 (E): C 179.903 179.903 178.615 1.288 RESID 110 (E): CA 59.124 59.124 58.660 0.464 RESID 110 (E): CB 28.772 28.772 29.291 -0.519 RESID 110 (E): H 8.077 8.077 7.866 0.211 RESID 111 (L): N 120.129 120.129 121.741 -1.612 RESID 111 (L): HA 3.532 3.532 3.429 0.103 RESID 111 (L): C 179.792 179.792 178.624 1.168 RESID 111 (L): CA 57.434 57.434 57.933 -0.499 RESID 111 (L): CB 42.728 42.728 41.644 1.084 RESID 111 (L): H 8.341 8.341 8.405 -0.064 RESID 112 (R): N 118.350 118.350 118.127 0.223 RESID 112 (R): HA 3.896 3.896 3.970 -0.074 RESID 112 (R): C 179.446 179.446 178.960 0.486 RESID 112 (R): CA 60.323 60.323 59.340 0.983 RESID 112 (R): CB 29.878 29.878 29.973 -0.094 RESID 112 (R): H 8.166 8.166 7.714 0.452 RESID 113 (Q): N 118.358 118.358 119.075 -0.717 RESID 113 (Q): HA 4.093 4.093 4.039 0.054 RESID 113 (Q): C 179.137 179.137 178.493 0.644 RESID 113 (Q): CA 58.831 58.831 58.729 0.102 RESID 113 (Q): CB 28.470 28.470 28.636 -0.166 RESID 113 (Q): H 7.842 7.842 7.546 0.296 RESID 114 (V): N 120.174 120.174 120.392 -0.218 RESID 114 (V): HA 3.651 3.651 3.545 0.106 RESID 114 (V): C 177.853 177.853 177.733 0.120 RESID 114 (V): CA 66.063 66.063 66.460 -0.397 RESID 114 (V): CB 31.239 31.239 30.942 0.297 RESID 114 (V): H 7.947 7.947 8.109 -0.162 RESID 115 (C): N 117.549 117.549 116.929 0.620 RESID 115 (C): HA 4.080 4.080 4.185 -0.105 RESID 115 (C): C 177.204 177.204 176.866 0.338 RESID 115 (C): CA 63.574 63.574 63.388 0.186 RESID 115 (C): CB 26.757 26.757 26.767 -0.010 RESID 115 (C): H 7.801 7.801 7.871 -0.070 RESID 116 (V): N 119.053 119.053 119.873 -0.820 RESID 116 (V): HA 3.853 3.853 3.679 0.174 RESID 116 (V): C 178.840 178.840 177.233 1.607 RESID 116 (V): CA 65.442 65.442 66.258 -0.816 RESID 116 (V): CB 31.908 31.908 31.703 0.206 RESID 116 (V): H 7.465 7.465 7.186 0.280 RESID 117 (K): N 121.003 121.003 119.428 1.575 RESID 117 (K): HA 4.176 4.176 4.405 -0.229 RESID 117 (K): C 178.689 178.689 179.035 -0.346 RESID 117 (K): CA 58.555 58.555 58.483 0.072 RESID 117 (K): CB 32.718 32.718 31.797 0.921 RESID 117 (K): H 7.915 7.915 7.742 0.173 RESID 118 (G): N 106.132 106.132 107.205 -1.073 RESID 118 (G): C 174.909 174.909 175.162 -0.253 RESID 118 (G): CA 45.964 45.964 46.788 -0.824 RESID 118 (G): H 8.472 8.472 7.774 0.698 RESID 119 (G): N 107.977 107.977 109.669 -1.692 RESID 119 (G): C 174.631 174.631 174.142 0.489 RESID 119 (G): CA 45.966 45.966 45.042 0.924 RESID 119 (G): H 7.791 7.791 7.665 0.126 RESID 120 (A): N 123.981 123.981 123.406 0.575 RESID 120 (A): HA 4.413 4.413 4.575 -0.162 RESID 120 (A): C 178.143 178.143 176.736 1.407 RESID 120 (A): CA 52.816 52.816 50.819 1.997 RESID 120 (A): CB 19.102 19.102 17.479 1.623 RESID 120 (A): H 8.171 8.171 8.144 0.027 RESID 121 (C): N 117.342 117.342 121.138 -3.796 RESID 121 (C): HA 4.510 4.510 4.359 0.151 RESID 121 (C): C 175.318 175.318 174.103 1.215 RESID 121 (C): CA 58.974 58.974 59.738 -0.764 RESID 121 (C): CB 28.109 28.109 27.800 0.309 RESID 121 (C): H 8.200 8.200 8.341 -0.141 RESID 122 (G): N 110.351 110.351 106.565 3.786 RESID 122 (G): C 174.299 174.299 173.638 0.661 RESID 122 (G): CA 45.525 45.525 44.568 0.957 RESID 122 (G): H 8.367 8.367 7.567 0.800 RESID 123 (E): N 120.589 120.589 121.749 -1.160 RESID 123 (E): HA 4.307 4.307 4.347 -0.040 RESID 123 (E): C 177.296 177.296 177.316 -0.020 RESID 123 (E): CA 56.830 56.830 56.712 0.119 RESID 123 (E): CB 30.461 30.461 29.854 0.607 RESID 123 (E): H 8.280 8.280 8.282 -0.002 RESID 124 (G): N 109.521 109.521 108.424 1.097 RESID 124 (G): C 174.189 174.189 174.450 -0.261 RESID 124 (G): CA 45.540 45.540 44.962 0.578 RESID 124 (G): H 8.465 8.465 7.991 0.474 RESID 125 (H): N 118.418 118.418 120.109 -1.691 RESID 125 (H): CA 55.971 55.971 56.682 -0.711 RESID 125 (H): CB 30.073 30.073 29.610 0.463 RESID 125 (H): H 8.244 8.244 8.448 -0.204 N HA C CA CB H RESID 3 (L): ----- 0.038 -0.648 -0.746 0.349 ----- RESID 4 (R): -0.824 -0.034 -0.562 0.266 1.409 -0.232 RESID 5 (W): -3.196 -0.145 0.038 -1.264 1.265 -0.343 RESID 6 (Y): -2.956 -0.020 ----- 1.310 1.028 -0.367 RESID 7 (P): ----- 0.232 0.372 0.142 0.230 ----- RESID 8 (Y): -1.625 -0.015 ----- -0.247 0.729 0.194 RESID 9 (P): ----- -0.030 1.387 0.105 -0.575 ----- RESID 10 (E): -0.070 0.045 -0.012 0.162 1.324 -0.740 RESID 11 (A): -0.898 -0.393 -0.982 -0.800 0.777 -0.107 RESID 12 (L): -2.446 -0.350 0.284 1.018 -0.533 -0.335 RESID 13 (A): -3.143 0.014 1.798 0.070 -0.090 -0.493 RESID 14 (L): 0.418 0.083 0.342 0.165 2.065 -0.445 RESID 15 (A): 0.946 -0.123 0.973 1.126 1.175 0.542 RESID 16 (Q): -3.700 0.011 -0.006 0.575 0.321 -0.186 RESID 17 (A): -0.410 -0.136 1.133 0.598 -0.421 -0.703 RESID 18 (H): -3.061 0.134 -0.543 0.175 -0.003 0.209 RESID 19 (G): 3.097 ----- 0.843 2.020 ----- -0.176 RESID 20 (R): -0.568 0.083 -0.885 0.783 1.769 0.030 RESID 21 (M): -2.520 0.163 0.509 0.988 0.273 -1.541 RESID 22 (V): -1.417 0.558 1.681 -0.800 3.182 -0.208 RESID 23 (M): -3.923 -0.027 -0.050 1.126 3.647 -0.587 RESID 24 (V): -0.672 0.203 0.283 -0.406 0.616 0.726 RESID 25 (Y): -0.570 0.084 -0.394 -2.335 -0.574 0.600 RESID 26 (F): -0.584 0.539 -0.763 -0.068 1.068 0.221 RESID 27 (H): -2.102 0.203 -1.076 0.135 2.191 -0.582 RESID 28 (S): -2.637 -0.511 2.407 -0.512 -1.434 -1.289 RESID 29 (E): 5.886 0.016 -0.666 -0.460 -0.252 -0.006 RESID 30 (H): -3.888 0.054 -1.037 -0.587 0.791 -0.266 RESID 31 (C): 6.059 0.300 1.313 0.353 4.369 -0.358 RESID 32 (P): ----- -0.008 1.969 -0.610 0.065 ----- RESID 33 (Y): 6.749 0.053 1.924 0.742 -0.404 0.159 RESID 34 (C): 6.945 0.248 0.449 2.046 1.566 0.681 RESID 35 (Q): -0.624 0.179 ----- 0.645 0.928 -0.413 RESID 36 (Q): ----- 0.071 0.788 1.228 -0.250 ----- RESID 37 (M): 0.614 0.225 1.586 -1.883 -2.081 0.682 RESID 38 (N): 4.383 0.016 0.826 0.041 -1.085 0.427 RESID 39 (T): -1.436 -0.172 0.553 0.308 0.526 0.718 RESID 40 (F): -3.992 0.396 -1.240 -2.137 2.210 -0.291 RESID 41 (V): -1.279 0.552 -1.423 -0.696 1.940 -0.266 RESID 42 (L): -0.441 -0.178 -1.191 1.007 -1.097 0.493 RESID 43 (S): -6.209 -0.033 1.519 -1.841 0.094 -0.516 RESID 44 (D): 2.113 0.222 -0.137 -1.004 1.246 0.179 RESID 45 (P): ----- 0.060 0.741 0.651 0.334 ----- RESID 46 (G): 2.369 ----- 0.601 0.560 ----- -0.654 RESID 47 (V): 2.562 -0.261 0.198 1.465 1.066 0.539 RESID 48 (S): -2.474 -0.153 0.746 0.142 -0.157 0.198 RESID 49 (R): -1.182 -0.001 1.360 0.833 0.618 -0.012 RESID 50 (L): 1.808 0.237 0.682 0.949 -0.170 -0.117 RESID 51 (L): -0.471 0.254 -0.290 1.088 1.832 0.863 RESID 52 (E): -0.580 0.169 1.110 -0.137 0.789 0.006 RESID 53 (A): -0.842 0.090 2.577 -0.054 0.410 0.224 RESID 54 (R): -1.091 0.190 1.000 -0.164 2.643 -0.147 RESID 55 (F): -3.932 0.344 ----- -0.402 0.843 0.226 RESID 56 (V): -3.162 0.038 0.455 1.382 1.397 -0.544 RESID 57 (V): -3.082 0.668 0.156 0.044 1.367 1.245 RESID 58 (A): -2.694 0.132 -0.874 -0.756 0.879 -0.144 RESID 59 (S): -4.099 -0.262 -0.208 -1.643 0.876 -0.309 RESID 60 (V): 1.706 -0.201 -1.669 0.379 0.499 0.498 RESID 61 (S): -3.553 -0.193 2.633 -1.916 -0.543 -0.023 RESID 62 (V): -3.022 0.300 -1.697 -2.716 -1.316 0.366 RESID 63 (D): 2.602 0.166 -0.780 -0.793 0.008 -0.489 RESID 64 (T): -4.144 0.157 -0.748 -1.159 0.475 -0.129 RESID 65 (P): ----- -0.124 1.661 -0.147 0.297 ----- RESID 66 (E): 0.282 0.057 0.849 0.224 1.147 0.395 RESID 67 (G): 2.444 ----- 0.136 0.508 ----- 0.531 RESID 68 (Q): 0.179 0.018 0.920 0.471 -0.824 -0.174 RESID 69 (E): -0.687 0.059 0.564 0.529 -0.270 -0.538 RESID 70 (L): 1.104 -0.044 -0.161 0.616 1.160 -0.230 RESID 71 (A): -0.174 -0.442 1.328 -0.155 -1.172 0.164 RESID 72 (R): 1.861 -0.095 3.018 1.237 0.318 0.252 RESID 73 (R): 2.592 -0.091 0.069 0.898 -0.520 0.163 RESID 74 (Y): -2.153 -0.044 -0.781 0.136 0.406 -0.554 RESID 75 (R): 2.953 -0.236 1.148 -0.131 -1.128 0.445 RESID 76 (V): -0.445 -0.413 2.484 1.689 -1.264 0.551 RESID 77 (P): ----- -0.177 -0.718 1.235 -0.396 ----- RESID 78 (G): -6.632 ----- -1.084 -0.240 ----- -1.641 RESID 79 (T): -9.199 0.227 ----- -1.839 0.621 0.556 RESID 80 (P): ----- 0.376 0.849 0.794 2.785 ----- RESID 81 (T): -0.560 0.541 -1.375 2.007 1.290 0.399 RESID 82 (F): -1.371 0.404 -0.061 -0.465 1.369 0.494 RESID 83 (V): 1.096 -0.381 -0.414 1.156 0.663 0.269 RESID 84 (F): 0.072 0.204 0.396 1.099 0.677 0.263 RESID 85 (L): -0.065 0.232 0.272 -0.270 3.649 0.330 RESID 86 (V): -4.704 0.565 ----- -1.098 2.214 0.193 RESID 87 (P): ----- -0.921 1.025 0.793 0.100 ----- RESID 88 (K): 3.278 -0.064 -0.576 -0.388 0.141 -0.204 RESID 89 (A): 5.445 -0.020 -0.355 -0.783 -0.271 0.300 RESID 90 (G): 0.643 ----- 0.427 0.461 ----- 0.251 RESID 91 (A): 3.014 -0.017 1.642 -0.876 -0.189 0.235 RESID 92 (W): 1.189 0.212 -0.141 0.468 1.904 -0.199 RESID 93 (E): -0.738 0.209 -0.133 -0.259 1.209 0.265 RESID 94 (E): -2.901 0.586 0.527 0.149 0.700 -0.031 RESID 95 (V): 0.588 0.380 0.053 -0.840 1.495 0.252 RESID 96 (G): 0.243 ----- -0.872 1.172 ----- 0.239 RESID 97 (R): -2.459 -0.030 -1.322 0.591 0.530 0.059 RESID 98 (L): -1.778 -0.038 -0.567 -0.262 2.025 0.265 RESID 99 (F): 0.413 0.154 ----- -1.425 -0.756 0.338 RESID 100 (G): 2.904 ----- 0.082 -1.307 ----- 0.084 RESID 101 (S): -0.859 0.338 1.467 -1.038 0.973 0.101 RESID 102 (R): -5.514 0.117 ----- 0.439 0.883 -0.933 RESID 103 (P): ----- -0.027 -0.519 -0.091 0.091 ----- RESID 104 (R): -0.898 0.065 -0.837 0.156 0.197 0.029 RESID 105 (A): -0.631 -0.047 0.972 0.682 0.451 0.418 RESID 106 (E): -1.916 0.062 -0.831 -0.200 0.864 -0.273 RESID 107 (F): -0.558 0.095 -0.477 0.054 0.913 0.115 RESID 108 (L): -1.955 0.121 -0.453 0.251 0.800 -0.536 RESID 109 (K): -0.226 0.003 0.677 0.233 -0.051 -0.274 RESID 110 (E): 0.853 -0.046 1.288 0.464 -0.519 0.211 RESID 111 (L): -1.612 0.103 1.168 -0.499 1.084 -0.064 RESID 112 (R): 0.223 -0.074 0.486 0.983 -0.094 0.452 RESID 113 (Q): -0.717 0.054 0.644 0.102 -0.166 0.296 RESID 114 (V): -0.218 0.106 0.120 -0.397 0.297 -0.162 RESID 115 (C): 0.620 -0.105 0.338 0.186 -0.010 -0.070 RESID 116 (V): -0.820 0.174 1.607 -0.816 0.206 0.280 RESID 117 (K): 1.575 -0.229 -0.346 0.072 0.921 0.173 RESID 118 (G): -1.073 ----- -0.253 -0.824 ----- 0.698 RESID 119 (G): -1.692 ----- 0.489 0.924 ----- 0.126 RESID 120 (A): 0.575 -0.162 1.407 1.997 1.623 0.027 RESID 121 (C): -3.796 0.151 1.215 -0.764 0.309 -0.141 RESID 122 (G): 3.786 ----- 0.661 0.957 ----- 0.800 RESID 123 (E): -1.160 -0.040 -0.020 0.119 0.607 -0.002 RESID 124 (G): 1.097 ----- -0.261 0.578 ----- 0.474 RESID 125 (H): -1.691 ----- ----- -0.711 0.463 -0.204 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 112 Average Difference: 0.549 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 134 Average Difference: -0.070 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 114 Average Difference: -0.305 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 124 Average Difference: -0.044 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 113 Average Difference: -0.597 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 112 Average Difference: -0.020 +/- 0.470 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.734 -0.684 RESID 2 (S): CA 57.351 57.351 57.951 -0.600 RESID 2 (S): CB 63.259 63.259 64.637 -1.378 RESID 3 (L): HA 4.302 4.302 4.329 -0.027 RESID 3 (L): C 175.706 175.706 176.150 -0.444 RESID 3 (L): CA 55.286 55.286 55.477 -0.191 RESID 3 (L): CB 42.920 42.920 42.675 0.245 RESID 4 (R): N 127.222 127.222 127.768 -0.546 RESID 4 (R): HA 4.318 4.318 4.658 -0.340 RESID 4 (R): C 173.862 173.862 174.749 -0.887 RESID 4 (R): CA 54.980 54.980 55.071 -0.091 RESID 4 (R): CB 31.326 31.326 31.143 0.183 RESID 4 (R): H 8.502 8.502 8.768 -0.266 RESID 5 (W): N 123.052 123.052 126.562 -3.510 RESID 5 (W): HA 5.000 5.000 5.568 -0.568 RESID 5 (W): C 176.309 176.309 176.083 0.226 RESID 5 (W): CA 54.681 54.681 55.455 -0.774 RESID 5 (W): CB 30.890 30.890 30.272 0.618 RESID 5 (W): H 8.184 8.184 8.678 -0.494 RESID 6 (Y): N 120.957 120.957 122.749 -1.792 RESID 6 (Y): HA 4.979 4.979 4.992 -0.013 RESID 6 (Y): CA 57.184 57.184 56.092 1.092 RESID 6 (Y): CB 41.337 41.337 41.546 -0.209 RESID 6 (Y): H 8.818 8.818 9.361 -0.543 RESID 7 (P): HA 4.910 4.910 4.736 0.174 RESID 7 (P): C 177.869 177.869 177.479 0.390 RESID 7 (P): CA 62.578 62.578 62.280 0.298 RESID 7 (P): CB 32.945 32.945 32.895 0.050 RESID 8 (Y): N 122.256 122.256 122.537 -0.281 RESID 8 (Y): HA 4.043 4.043 4.016 0.028 RESID 8 (Y): CA 64.075 64.075 64.340 -0.265 RESID 8 (Y): CB 36.854 36.854 36.133 0.721 RESID 8 (Y): H 9.408 9.408 9.184 0.224 RESID 9 (P): HA 4.042 4.042 4.129 -0.087 RESID 9 (P): C 180.472 180.472 178.851 1.621 RESID 9 (P): CA 66.386 66.386 65.953 0.433 RESID 9 (P): CB 30.526 30.526 31.162 -0.636 RESID 10 (E): N 118.047 118.047 117.717 0.330 RESID 10 (E): HA 4.054 4.054 4.006 0.048 RESID 10 (E): C 178.293 178.293 178.404 -0.111 RESID 10 (E): CA 59.030 59.030 58.861 0.169 RESID 10 (E): CB 30.309 30.309 28.974 1.335 RESID 10 (E): H 7.093 7.093 8.441 -1.348 RESID 11 (A): N 121.740 121.740 122.795 -1.055 RESID 11 (A): HA 3.621 3.621 4.026 -0.405 RESID 11 (A): C 178.890 178.890 179.716 -0.826 RESID 11 (A): CA 54.519 54.519 55.355 -0.836 RESID 11 (A): CB 19.045 19.045 18.339 0.706 RESID 11 (A): H 8.447 8.447 8.464 -0.017 RESID 12 (L): N 115.622 115.622 118.409 -2.787 RESID 12 (L): HA 3.451 3.451 3.677 -0.226 RESID 12 (L): C 179.331 179.331 178.961 0.370 RESID 12 (L): CA 58.523 58.523 57.622 0.901 RESID 12 (L): CB 40.445 40.445 40.908 -0.463 RESID 12 (L): H 7.354 7.354 7.536 -0.182 RESID 13 (A): N 120.240 120.240 122.798 -2.558 RESID 13 (A): HA 4.175 4.175 4.165 0.010 RESID 13 (A): C 181.630 181.630 179.636 1.994 RESID 13 (A): CA 55.325 55.325 55.111 0.214 RESID 13 (A): CB 18.155 18.155 18.260 -0.105 RESID 13 (A): H 7.201 7.201 7.615 -0.414 RESID 14 (L): N 120.757 120.757 120.754 0.003 RESID 14 (L): HA 4.087 4.087 4.106 -0.019 RESID 14 (L): C 179.635 179.635 179.098 0.537 RESID 14 (L): CA 57.688 57.688 58.110 -0.422 RESID 14 (L): CB 42.792 42.792 41.675 1.117 RESID 14 (L): H 8.202 8.202 8.645 -0.443 RESID 15 (A): N 121.483 121.483 119.966 1.517 RESID 15 (A): HA 3.874 3.874 3.997 -0.123 RESID 15 (A): C 180.839 180.839 179.693 1.146 RESID 15 (A): CA 56.248 56.248 55.414 0.834 RESID 15 (A): CB 19.636 19.636 18.323 1.313 RESID 15 (A): H 8.594 8.594 7.777 0.817 RESID 16 (Q): N 117.131 117.131 120.437 -3.306 RESID 16 (Q): HA 3.969 3.969 4.085 -0.116 RESID 16 (Q): C 178.701 178.701 178.483 0.218 RESID 16 (Q): CA 59.153 59.153 58.883 0.270 RESID 16 (Q): CB 28.879 28.879 28.802 0.077 RESID 16 (Q): H 8.609 8.609 8.265 0.344 RESID 17 (A): N 120.088 120.088 120.797 -0.709 RESID 17 (A): HA 4.119 4.119 4.194 -0.075 RESID 17 (A): C 179.305 179.305 178.259 1.046 RESID 17 (A): CA 54.619 54.619 54.000 0.619 RESID 17 (A): CB 18.263 18.263 18.663 -0.400 RESID 17 (A): H 7.635 7.635 8.485 -0.850 RESID 18 (H): N 111.636 111.636 114.154 -2.518 RESID 18 (H): HA 4.812 4.812 4.694 0.118 RESID 18 (H): C 175.021 175.021 175.544 -0.523 RESID 18 (H): CA 55.537 55.537 55.622 -0.085 RESID 18 (H): CB 31.211 31.211 31.152 0.059 RESID 18 (H): H 7.728 7.728 7.598 0.130 RESID 19 (G): N 111.899 111.899 108.646 3.253 RESID 19 (G): C 175.071 175.071 174.287 0.784 RESID 19 (G): CA 47.655 47.655 45.754 1.901 RESID 19 (G): H 7.886 7.886 7.929 -0.043 RESID 20 (R): N 118.442 118.442 118.740 -0.298 RESID 20 (R): HA 4.611 4.611 4.527 0.084 RESID 20 (R): C 174.586 174.586 174.981 -0.395 RESID 20 (R): CA 54.512 54.512 53.788 0.724 RESID 20 (R): CB 34.275 34.275 32.437 1.838 RESID 20 (R): H 8.239 8.239 8.195 0.044 RESID 21 (M): N 115.457 115.457 117.679 -2.222 RESID 21 (M): HA 4.870 4.870 4.689 0.181 RESID 21 (M): C 175.707 175.707 175.122 0.585 RESID 21 (M): CA 56.111 56.111 55.111 1.000 RESID 21 (M): CB 35.717 35.717 35.693 0.024 RESID 21 (M): H 7.193 7.193 8.555 -1.362 RESID 22 (V): N 119.607 119.607 120.226 -0.619 RESID 22 (V): HA 5.310 5.310 4.776 0.534 RESID 22 (V): C 176.506 176.506 174.836 1.670 RESID 22 (V): CA 60.429 60.429 61.003 -0.574 RESID 22 (V): CB 35.658 35.658 32.495 3.163 RESID 22 (V): H 9.034 9.034 9.160 -0.126 RESID 23 (M): N 126.309 126.309 129.469 -3.160 RESID 23 (M): HA 4.878 4.878 4.970 -0.092 RESID 23 (M): C 173.960 173.960 174.492 -0.532 RESID 23 (M): CA 54.184 54.184 54.544 -0.360 RESID 23 (M): CB 36.920 36.920 33.715 3.205 RESID 23 (M): H 8.704 8.704 8.869 -0.165 RESID 24 (V): N 128.959 128.959 129.242 -0.283 RESID 24 (V): HA 4.338 4.338 3.889 0.449 RESID 24 (V): C 174.245 174.245 174.045 0.200 RESID 24 (V): CA 61.753 61.753 61.817 -0.064 RESID 24 (V): CB 31.821 31.821 31.058 0.763 RESID 24 (V): H 9.908 9.908 9.106 0.802 RESID 25 (Y): N 129.726 129.726 130.426 -0.700 RESID 25 (Y): HA 5.227 5.227 4.848 0.379 RESID 25 (Y): C 173.393 173.393 173.946 -0.553 RESID 25 (Y): CA 53.083 53.083 56.188 -3.105 RESID 25 (Y): CB 39.518 39.518 39.161 0.357 RESID 25 (Y): H 9.031 9.031 8.694 0.337 RESID 26 (F): N 126.719 126.719 127.605 -0.886 RESID 26 (F): HA 5.095 5.095 4.465 0.630 RESID 26 (F): C 174.151 174.151 174.567 -0.416 RESID 26 (F): CA 57.438 57.438 57.814 -0.376 RESID 26 (F): CB 39.624 39.624 38.570 1.054 RESID 26 (F): H 9.162 9.162 8.538 0.624 RESID 27 (H): N 118.311 118.311 121.981 -3.670 RESID 27 (H): HA 5.162 5.162 5.030 0.132 RESID 27 (H): C 173.044 173.044 174.016 -0.972 RESID 27 (H): CA 53.460 53.460 53.509 -0.049 RESID 27 (H): CB 35.088 35.088 32.533 2.555 RESID 27 (H): H 8.168 8.168 9.064 -0.896 RESID 28 (S): N 112.150 112.150 117.937 -5.787 RESID 28 (S): HA 4.790 4.790 4.595 0.195 RESID 28 (S): C 176.815 176.815 175.456 1.359 RESID 28 (S): CA 56.260 56.260 58.042 -1.782 RESID 28 (S): CB 65.470 65.470 64.675 0.795 RESID 28 (S): H 7.545 7.545 8.733 -1.188 RESID 29 (E): N 130.603 130.603 122.275 8.328 RESID 29 (E): HA 4.100 4.100 4.421 -0.321 RESID 29 (E): C 176.980 176.980 177.209 -0.229 RESID 29 (E): CA 58.670 58.670 57.263 1.407 RESID 29 (E): CB 29.639 29.639 29.449 0.190 RESID 29 (E): H 9.681 9.681 9.069 0.612 RESID 30 (H): N 114.752 114.752 118.410 -3.658 RESID 30 (H): HA 4.694 4.694 4.765 -0.071 RESID 30 (H): C 173.679 173.679 175.140 -1.461 RESID 30 (H): CA 54.393 54.393 55.454 -1.061 RESID 30 (H): CB 29.372 29.372 29.660 -0.288 RESID 30 (H): H 8.226 8.226 7.971 0.255 RESID 31 (C): N 124.685 124.685 119.880 4.805 RESID 31 (C): HA 4.946 4.946 4.635 0.311 RESID 31 (C): C 175.771 175.771 174.154 1.617 RESID 31 (C): CA 56.116 56.116 56.543 -0.427 RESID 31 (C): CB 31.415 31.415 27.887 3.528 RESID 31 (C): H 7.091 7.091 7.480 -0.389 RESID 32 (P): HA 4.334 4.334 4.495 -0.161 RESID 32 (P): C 179.352 179.352 177.987 1.365 RESID 32 (P): CA 64.193 64.193 63.608 0.585 RESID 32 (P): CB 32.072 32.072 32.193 -0.121 RESID 33 (Y): N 125.092 125.092 120.280 4.812 RESID 33 (Y): HA 4.495 4.495 4.400 0.095 RESID 33 (Y): C 179.457 179.457 177.710 1.747 RESID 33 (Y): CA 60.880 60.880 60.844 0.036 RESID 33 (Y): CB 38.345 38.345 38.367 -0.022 RESID 33 (Y): H 8.621 8.621 8.664 -0.043 RESID 34 (C): N 127.272 127.272 119.830 7.442 RESID 34 (C): HA 4.335 4.335 4.165 0.170 RESID 34 (C): C 176.672 176.672 176.403 0.269 RESID 34 (C): CA 64.159 64.159 60.901 3.257 RESID 34 (C): CB 28.877 28.877 26.587 2.290 RESID 34 (C): H 9.440 9.440 8.681 0.759 RESID 35 (Q): N 118.373 118.373 118.519 -0.146 RESID 35 (Q): HA 4.059 4.059 3.916 0.143 RESID 35 (Q): CA 59.374 59.374 59.011 0.363 RESID 35 (Q): CB 27.576 27.576 27.747 -0.171 RESID 35 (Q): H 7.866 7.866 7.797 0.069 RESID 36 (Q): HA 4.246 4.246 4.181 0.065 RESID 36 (Q): C 178.881 178.881 178.255 0.626 RESID 36 (Q): CA 59.626 59.626 58.636 0.990 RESID 36 (Q): CB 28.605 28.605 28.549 0.056 RESID 37 (M): N 117.759 117.759 119.766 -2.007 RESID 37 (M): HA 4.488 4.488 4.229 0.259 RESID 37 (M): C 179.838 179.838 178.363 1.475 RESID 37 (M): CA 57.229 57.229 57.674 -0.445 RESID 37 (M): CB 29.983 29.983 32.281 -2.298 RESID 37 (M): H 8.125 8.125 7.549 0.576 RESID 38 (N): N 122.249 122.249 117.497 4.752 RESID 38 (N): HA 4.362 4.362 4.407 -0.045 RESID 38 (N): C 177.355 177.355 177.403 -0.048 RESID 38 (N): CA 56.435 56.435 57.087 -0.652 RESID 38 (N): CB 37.512 37.512 38.533 -1.021 RESID 38 (N): H 9.245 9.245 8.742 0.503 RESID 39 (T): N 113.554 113.554 115.869 -2.315 RESID 39 (T): HA 3.853 3.853 3.851 0.002 RESID 39 (T): C 176.277 176.277 175.755 0.522 RESID 39 (T): CA 65.843 65.843 66.006 -0.163 RESID 39 (T): CB 69.595 69.595 68.413 1.182 RESID 39 (T): H 8.034 8.034 7.377 0.657 RESID 40 (F): N 116.394 116.394 119.584 -3.190 RESID 40 (F): HA 4.820 4.820 4.449 0.371 RESID 40 (F): C 176.255 176.255 177.713 -1.458 RESID 40 (F): CA 59.715 59.715 61.344 -1.629 RESID 40 (F): CB 40.885 40.885 38.421 2.464 RESID 40 (F): H 8.309 8.309 7.861 0.448 RESID 41 (V): N 117.246 117.246 117.587 -0.341 RESID 41 (V): HA 4.306 4.306 3.797 0.509 RESID 41 (V): C 176.704 176.704 177.357 -0.653 RESID 41 (V): CA 65.839 65.839 65.500 0.339 RESID 41 (V): CB 33.639 33.639 31.698 1.940 RESID 41 (V): H 7.678 7.678 7.603 0.075 RESID 42 (L): N 117.179 117.179 117.979 -0.800 RESID 42 (L): HA 3.948 3.948 4.063 -0.115 RESID 42 (L): C 175.837 175.837 177.200 -1.363 RESID 42 (L): CA 57.296 57.296 55.994 1.302 RESID 42 (L): CB 41.115 41.115 42.633 -1.518 RESID 42 (L): H 8.882 8.882 8.301 0.581 RESID 43 (S): N 105.494 105.494 111.705 -6.211 RESID 43 (S): HA 4.408 4.408 4.356 0.052 RESID 43 (S): C 175.397 175.397 174.070 1.327 RESID 43 (S): CA 57.144 57.144 59.128 -1.984 RESID 43 (S): CB 64.117 64.117 63.338 0.779 RESID 43 (S): H 6.785 6.785 7.285 -0.500 RESID 44 (D): N 126.617 126.617 123.946 2.671 RESID 44 (D): HA 4.811 4.811 4.545 0.266 RESID 44 (D): C 175.644 175.644 175.659 -0.015 RESID 44 (D): CA 52.673 52.673 53.618 -0.945 RESID 44 (D): CB 43.673 43.673 42.219 1.454 RESID 44 (D): H 7.443 7.443 7.279 0.164 RESID 45 (P): HA 4.352 4.352 4.227 0.125 RESID 45 (P): C 178.792 178.792 178.183 0.609 RESID 45 (P): CA 65.759 65.759 65.063 0.696 RESID 45 (P): CB 32.339 32.339 32.017 0.322 RESID 46 (G): N 107.270 107.270 105.580 1.690 RESID 46 (G): C 176.799 176.799 176.827 -0.028 RESID 46 (G): CA 47.028 47.028 46.652 0.376 RESID 46 (G): H 8.161 8.161 8.401 -0.240 RESID 47 (V): N 124.473 124.473 123.047 1.426 RESID 47 (V): HA 3.595 3.595 3.624 -0.029 RESID 47 (V): C 177.886 177.886 177.494 0.392 RESID 47 (V): CA 66.500 66.500 66.379 0.121 RESID 47 (V): CB 32.425 32.425 31.610 0.815 RESID 47 (V): H 8.344 8.344 8.358 -0.014 RESID 48 (S): N 113.807 113.807 115.617 -1.810 RESID 48 (S): HA 4.053 4.053 4.126 -0.073 RESID 48 (S): C 176.889 176.889 176.536 0.353 RESID 48 (S): CA 62.777 62.777 61.791 0.986 RESID 48 (S): CB 62.884 62.884 62.870 0.014 RESID 48 (S): H 9.023 9.023 8.606 0.417 RESID 49 (R): N 119.875 119.875 119.903 -0.028 RESID 49 (R): HA 4.164 4.164 4.037 0.127 RESID 49 (R): C 179.398 179.398 179.177 0.221 RESID 49 (R): CA 59.558 59.558 59.248 0.310 RESID 49 (R): CB 30.247 30.247 30.038 0.209 RESID 49 (R): H 8.081 8.081 7.812 0.269 RESID 50 (L): N 121.717 121.717 119.607 2.110 RESID 50 (L): HA 4.379 4.379 4.148 0.231 RESID 50 (L): C 179.482 179.482 179.051 0.431 RESID 50 (L): CA 58.206 58.206 57.426 0.780 RESID 50 (L): CB 41.835 41.835 42.021 -0.186 RESID 50 (L): H 7.291 7.291 7.691 -0.400 RESID 51 (L): N 118.677 118.677 118.705 -0.028 RESID 51 (L): HA 4.290 4.290 4.205 0.085 RESID 51 (L): C 179.233 179.233 179.497 -0.264 RESID 51 (L): CA 58.343 58.343 56.581 1.762 RESID 51 (L): CB 42.386 42.386 40.449 1.937 RESID 51 (L): H 8.358 8.358 7.732 0.626 RESID 52 (E): N 116.437 116.437 119.733 -3.296 RESID 52 (E): HA 4.168 4.168 3.998 0.170 RESID 52 (E): C 178.898 178.898 178.389 0.509 RESID 52 (E): CA 58.993 58.993 59.295 -0.302 RESID 52 (E): CB 30.205 30.205 29.479 0.726 RESID 52 (E): H 8.715 8.715 8.715 -0.000 RESID 53 (A): N 119.092 119.092 119.548 -0.456 RESID 53 (A): HA 4.427 4.427 4.264 0.163 RESID 53 (A): C 180.298 180.298 178.060 2.238 RESID 53 (A): CA 54.563 54.563 54.576 -0.013 RESID 53 (A): CB 20.218 20.218 19.475 0.743 RESID 53 (A): H 7.782 7.782 7.769 0.014 RESID 54 (R): N 111.562 111.562 113.254 -1.692 RESID 54 (R): HA 4.655 4.655 4.456 0.199 RESID 54 (R): C 175.560 175.560 174.163 1.397 RESID 54 (R): CA 55.031 55.031 55.267 -0.236 RESID 54 (R): CB 33.337 33.337 29.906 3.431 RESID 54 (R): H 7.740 7.740 7.784 -0.044 RESID 55 (F): N 117.038 117.038 120.434 -3.396 RESID 55 (F): HA 5.662 5.662 5.604 0.058 RESID 55 (F): CA 56.828 56.828 56.977 -0.149 RESID 55 (F): CB 43.282 43.282 43.150 0.132 RESID 55 (F): H 8.555 8.555 8.132 0.423 RESID 56 (V): N 121.038 121.038 123.212 -2.174 RESID 56 (V): HA 4.325 4.325 4.330 -0.005 RESID 56 (V): C 175.305 175.305 175.148 0.157 RESID 56 (V): CA 62.946 62.946 61.682 1.264 RESID 56 (V): CB 34.505 34.505 33.343 1.162 RESID 56 (V): H 8.817 8.817 9.338 -0.521 RESID 57 (V): N 125.781 125.781 128.559 -2.778 RESID 57 (V): HA 4.976 4.976 4.245 0.731 RESID 57 (V): C 174.535 174.535 174.461 0.074 RESID 57 (V): CA 61.390 61.390 61.188 0.202 RESID 57 (V): CB 32.936 32.936 31.779 1.157 RESID 57 (V): H 9.498 9.498 8.205 1.293 RESID 58 (A): N 128.137 128.137 130.900 -2.763 RESID 58 (A): HA 5.621 5.621 5.435 0.186 RESID 58 (A): C 175.953 175.953 176.851 -0.898 RESID 58 (A): CA 48.764 48.764 49.633 -0.869 RESID 58 (A): CB 21.715 21.715 20.762 0.953 RESID 58 (A): H 9.062 9.062 9.121 -0.059 RESID 59 (S): N 117.343 117.343 121.351 -4.008 RESID 59 (S): HA 4.693 4.693 4.872 -0.179 RESID 59 (S): C 174.092 174.092 174.277 -0.185 RESID 59 (S): CA 56.135 56.135 57.400 -1.265 RESID 59 (S): CB 63.731 63.731 63.136 0.595 RESID 59 (S): H 8.676 8.676 9.100 -0.424 RESID 60 (V): N 129.829 129.829 128.293 1.536 RESID 60 (V): HA 3.929 3.929 4.313 -0.384 RESID 60 (V): C 172.999 172.999 175.089 -2.090 RESID 60 (V): CA 61.522 61.522 61.025 0.497 RESID 60 (V): CB 33.335 33.335 32.101 1.234 RESID 60 (V): H 8.716 8.716 8.360 0.356 RESID 61 (S): N 119.457 119.457 123.009 -3.552 RESID 61 (S): HA 4.211 4.211 4.435 -0.224 RESID 61 (S): C 178.511 178.511 175.941 2.570 RESID 61 (S): CA 55.404 55.404 56.818 -1.414 RESID 61 (S): CB 63.080 63.080 63.395 -0.315 RESID 61 (S): H 8.250 8.250 8.711 -0.461 RESID 62 (V): N 123.331 123.331 125.884 -2.553 RESID 62 (V): HA 4.041 4.041 3.749 0.292 RESID 62 (V): C 174.434 174.434 176.324 -1.890 RESID 62 (V): CA 62.777 62.777 65.557 -2.780 RESID 62 (V): CB 29.867 29.867 31.535 -1.668 RESID 62 (V): H 8.954 8.954 8.652 0.302 RESID 63 (D): N 119.953 119.953 118.626 1.327 RESID 63 (D): HA 4.719 4.719 4.624 0.095 RESID 63 (D): C 175.930 175.930 176.230 -0.300 RESID 63 (D): CA 54.930 54.930 55.295 -0.365 RESID 63 (D): CB 41.218 41.218 41.557 -0.339 RESID 63 (D): H 7.966 7.966 7.913 0.053 RESID 64 (T): N 108.822 108.822 110.341 -1.519 RESID 64 (T): HA 4.963 4.963 4.919 0.044 RESID 64 (T): C 173.012 173.012 173.467 -0.455 RESID 64 (T): CA 58.176 58.176 58.643 -0.467 RESID 64 (T): CB 70.326 70.326 70.682 -0.356 RESID 64 (T): H 7.315 7.315 7.472 -0.157 RESID 65 (P): HA 4.288 4.288 4.310 -0.022 RESID 65 (P): C 180.307 180.307 178.449 1.858 RESID 65 (P): CA 65.841 65.841 65.851 -0.010 RESID 65 (P): CB 31.961 31.961 31.585 0.376 RESID 66 (E): N 118.398 118.398 118.018 0.380 RESID 66 (E): HA 4.161 4.161 4.104 0.057 RESID 66 (E): C 179.940 179.940 179.127 0.813 RESID 66 (E): CA 59.939 59.939 59.667 0.272 RESID 66 (E): CB 28.871 28.871 27.777 1.094 RESID 66 (E): H 9.304 9.304 8.929 0.375 RESID 67 (G): N 110.592 110.592 108.052 2.540 RESID 67 (G): C 176.529 176.529 176.264 0.265 RESID 67 (G): CA 46.864 46.864 46.309 0.555 RESID 67 (G): H 8.172 8.172 7.651 0.521 RESID 68 (Q): N 121.948 121.948 122.106 -0.158 RESID 68 (Q): HA 4.013 4.013 3.997 0.016 RESID 68 (Q): C 179.366 179.366 178.801 0.565 RESID 68 (Q): CA 59.191 59.191 59.083 0.108 RESID 68 (Q): CB 27.934 27.934 28.737 -0.803 RESID 68 (Q): H 8.504 8.504 8.535 -0.031 RESID 69 (E): N 120.280 120.280 119.554 0.726 RESID 69 (E): HA 4.170 4.170 4.079 0.091 RESID 69 (E): C 179.360 179.360 179.149 0.211 RESID 69 (E): CA 59.490 59.490 58.742 0.748 RESID 69 (E): CB 28.931 28.931 29.210 -0.279 RESID 69 (E): H 7.815 7.815 8.532 -0.717 RESID 70 (L): N 121.041 121.041 120.404 0.637 RESID 70 (L): HA 4.116 4.116 4.126 -0.010 RESID 70 (L): C 178.961 178.961 178.861 0.100 RESID 70 (L): CA 58.193 58.193 58.102 0.091 RESID 70 (L): CB 42.727 42.727 41.514 1.212 RESID 70 (L): H 7.758 7.758 7.796 -0.038 RESID 71 (A): N 122.094 122.094 122.087 0.007 RESID 71 (A): HA 3.573 3.573 3.984 -0.411 RESID 71 (A): C 179.966 179.966 179.343 0.623 RESID 71 (A): CA 55.038 55.038 55.448 -0.410 RESID 71 (A): CB 17.419 17.419 18.392 -0.973 RESID 71 (A): H 8.745 8.745 8.442 0.303 RESID 72 (R): N 118.463 118.463 117.822 0.641 RESID 72 (R): HA 4.121 4.121 4.183 -0.062 RESID 72 (R): C 180.905 180.905 177.947 2.958 RESID 72 (R): CA 59.524 59.524 58.005 1.519 RESID 72 (R): CB 30.302 30.302 30.134 0.168 RESID 72 (R): H 7.862 7.862 7.858 0.004 RESID 73 (R): N 122.223 122.223 120.650 1.573 RESID 73 (R): HA 3.958 3.958 3.969 -0.011 RESID 73 (R): C 178.562 178.562 177.358 1.204 RESID 73 (R): CA 59.538 59.538 58.761 0.777 RESID 73 (R): CB 30.191 30.191 30.563 -0.372 RESID 73 (R): H 8.189 8.189 8.010 0.179 RESID 74 (Y): N 114.319 114.319 115.832 -1.513 RESID 74 (Y): HA 4.401 4.401 4.545 -0.144 RESID 74 (Y): C 174.321 174.321 175.086 -0.765 RESID 74 (Y): CA 59.784 59.784 58.023 1.761 RESID 74 (Y): CB 39.264 39.264 39.372 -0.108 RESID 74 (Y): H 8.047 8.047 8.091 -0.044 RESID 75 (R): N 119.572 119.572 117.313 2.259 RESID 75 (R): HA 3.869 3.869 4.028 -0.159 RESID 75 (R): C 175.880 175.880 174.606 1.274 RESID 75 (R): CA 56.840 56.840 56.882 -0.042 RESID 75 (R): CB 26.508 26.508 27.404 -0.896 RESID 75 (R): H 7.865 7.865 8.043 -0.178 RESID 76 (V): N 119.885 119.885 121.574 -1.689 RESID 76 (V): HA 3.791 3.791 4.251 -0.460 RESID 76 (V): C 176.374 176.374 173.673 2.701 RESID 76 (V): CA 60.756 60.756 59.800 0.956 RESID 76 (V): CB 31.913 31.913 32.413 -0.500 RESID 76 (V): H 8.024 8.024 8.046 -0.022 RESID 77 (P): HA 4.397 4.397 4.670 -0.273 RESID 77 (P): C 175.829 175.829 176.743 -0.914 RESID 77 (P): CA 63.462 63.462 61.798 1.664 RESID 77 (P): CB 31.757 31.757 31.595 0.162 RESID 78 (G): N 105.453 105.453 111.930 -6.477 RESID 78 (G): C 171.794 171.794 172.761 -0.967 RESID 78 (G): CA 44.609 44.609 44.676 -0.067 RESID 78 (G): H 6.725 6.725 8.134 -1.409 RESID 79 (T): N 110.056 110.056 118.006 -7.950 RESID 79 (T): HA 4.886 4.886 4.567 0.319 RESID 79 (T): CA 57.957 57.957 60.413 -2.455 RESID 79 (T): CB 70.685 70.685 69.861 0.824 RESID 79 (T): H 8.771 8.771 8.110 0.661 RESID 80 (P): HA 5.079 5.079 4.638 0.441 RESID 80 (P): C 176.536 176.536 175.659 0.877 RESID 80 (P): CA 62.559 62.559 61.635 0.924 RESID 80 (P): CB 35.671 35.671 33.200 2.471 RESID 81 (T): N 116.755 116.755 116.429 0.326 RESID 81 (T): HA 5.425 5.425 4.808 0.617 RESID 81 (T): C 171.960 171.960 172.811 -0.851 RESID 81 (T): CA 63.540 63.540 61.540 2.000 RESID 81 (T): CB 71.840 71.840 71.792 0.048 RESID 81 (T): H 8.176 8.176 7.769 0.407 RESID 82 (F): N 126.263 126.263 126.289 -0.026 RESID 82 (F): HA 5.636 5.636 4.730 0.906 RESID 82 (F): C 174.738 174.738 174.288 0.450 RESID 82 (F): CA 55.770 55.770 56.481 -0.711 RESID 82 (F): CB 41.280 41.280 39.904 1.376 RESID 82 (F): H 9.540 9.540 9.315 0.225 RESID 83 (V): N 123.703 123.703 123.044 0.659 RESID 83 (V): HA 4.541 4.541 4.829 -0.288 RESID 83 (V): C 174.159 174.159 174.399 -0.240 RESID 83 (V): CA 62.029 62.029 61.080 0.949 RESID 83 (V): CB 35.107 35.107 34.280 0.827 RESID 83 (V): H 9.208 9.208 8.588 0.620 RESID 84 (F): N 126.003 126.003 126.131 -0.128 RESID 84 (F): HA 5.810 5.810 5.557 0.253 RESID 84 (F): C 175.481 175.481 175.108 0.373 RESID 84 (F): CA 57.253 57.253 56.193 1.060 RESID 84 (F): CB 41.812 41.812 41.249 0.563 RESID 84 (F): H 8.878 8.878 8.777 0.101 RESID 85 (L): N 123.597 123.597 123.437 0.160 RESID 85 (L): HA 5.894 5.894 5.591 0.303 RESID 85 (L): C 176.528 176.528 176.360 0.168 RESID 85 (L): CA 53.370 53.370 53.647 -0.277 RESID 85 (L): CB 48.199 48.199 44.422 3.777 RESID 85 (L): H 9.604 9.604 9.344 0.260 RESID 86 (V): N 118.274 118.274 122.978 -4.704 RESID 86 (V): HA 5.218 5.218 4.672 0.546 RESID 86 (V): CA 57.561 57.561 59.530 -1.969 RESID 86 (V): CB 35.493 35.493 33.803 1.690 RESID 86 (V): H 9.457 9.457 9.424 0.033 RESID 87 (P): HA 3.948 3.948 3.858 0.090 RESID 87 (P): C 177.132 177.132 175.414 1.718 RESID 87 (P): CA 62.363 62.363 62.004 0.359 RESID 87 (P): CB 30.658 30.658 30.656 0.002 RESID 88 (K): N 124.554 124.554 123.870 0.684 RESID 88 (K): HA 4.279 4.279 4.595 -0.316 RESID 88 (K): C 175.739 175.739 175.624 0.115 RESID 88 (K): CA 55.650 55.650 53.798 1.852 RESID 88 (K): CB 34.698 34.698 35.422 -0.723 RESID 88 (K): H 8.119 8.119 8.272 -0.153 RESID 89 (A): N 130.786 130.786 125.873 4.913 RESID 89 (A): HA 3.970 3.970 4.054 -0.084 RESID 89 (A): C 176.947 176.947 177.723 -0.776 RESID 89 (A): CA 53.190 53.190 53.033 0.157 RESID 89 (A): CB 17.379 17.379 17.189 0.190 RESID 89 (A): H 9.128 9.128 8.791 0.337 RESID 90 (G): N 106.698 106.698 110.230 -3.532 RESID 90 (G): C 173.352 173.352 173.392 -0.040 RESID 90 (G): CA 45.586 45.586 44.966 0.620 RESID 90 (G): H 8.393 8.393 8.222 0.171 RESID 91 (A): N 125.038 125.038 122.002 3.036 RESID 91 (A): HA 4.577 4.577 4.514 0.063 RESID 91 (A): C 175.940 175.940 174.228 1.712 RESID 91 (A): CA 50.462 50.462 51.817 -1.355 RESID 91 (A): CB 20.652 20.652 20.063 0.589 RESID 91 (A): H 7.788 7.788 7.708 0.080 RESID 92 (W): N 120.760 120.760 119.494 1.266 RESID 92 (W): HA 5.140 5.140 5.367 -0.227 RESID 92 (W): C 175.960 175.960 176.572 -0.612 RESID 92 (W): CA 56.851 56.851 56.724 0.127 RESID 92 (W): CB 32.673 32.673 31.173 1.500 RESID 92 (W): H 8.235 8.235 8.397 -0.162 RESID 93 (E): N 124.341 124.341 123.134 1.207 RESID 93 (E): HA 4.861 4.861 4.805 0.056 RESID 93 (E): C 175.515 175.515 175.126 0.389 RESID 93 (E): CA 54.779 54.779 54.682 0.097 RESID 93 (E): CB 33.192 33.192 33.659 -0.467 RESID 93 (E): H 9.264 9.264 9.096 0.168 RESID 94 (E): N 126.987 126.987 128.484 -1.497 RESID 94 (E): HA 5.197 5.197 4.600 0.597 RESID 94 (E): C 177.604 177.604 175.874 1.730 RESID 94 (E): CA 56.604 56.604 57.286 -0.682 RESID 94 (E): CB 30.078 30.078 29.763 0.315 RESID 94 (E): H 9.123 9.123 9.147 -0.024 RESID 95 (V): N 122.004 122.004 127.422 -5.418 RESID 95 (V): HA 4.692 4.692 4.366 0.326 RESID 95 (V): C 175.719 175.719 174.445 1.274 RESID 95 (V): CA 61.335 61.335 61.240 0.095 RESID 95 (V): CB 33.265 33.265 33.996 -0.731 RESID 95 (V): H 9.099 9.099 9.053 0.046 RESID 96 (G): N 107.961 107.961 106.797 1.164 RESID 96 (G): C 171.052 171.052 172.166 -1.114 RESID 96 (G): CA 46.112 46.112 45.440 0.672 RESID 96 (G): H 7.754 7.754 7.598 0.156 RESID 97 (R): N 117.467 117.467 123.360 -5.893 RESID 97 (R): HA 5.677 5.677 5.267 0.410 RESID 97 (R): C 174.403 174.403 175.291 -0.888 RESID 97 (R): CA 55.626 55.626 55.088 0.538 RESID 97 (R): CB 34.313 34.313 32.817 1.496 RESID 97 (R): H 8.489 8.489 8.543 -0.054 RESID 98 (L): N 122.922 122.922 125.767 -2.845 RESID 98 (L): HA 4.925 4.925 4.966 -0.041 RESID 98 (L): C 174.871 174.871 175.089 -0.218 RESID 98 (L): CA 53.971 53.971 54.313 -0.342 RESID 98 (L): CB 46.542 46.542 46.162 0.380 RESID 98 (L): H 9.504 9.504 9.266 0.238 RESID 99 (F): N 124.212 124.212 123.604 0.608 RESID 99 (F): HA 5.648 5.648 5.109 0.539 RESID 99 (F): CA 55.751 55.751 57.042 -1.291 RESID 99 (F): CB 41.232 41.232 42.425 -1.193 RESID 99 (F): H 9.146 9.146 8.812 0.334 RESID 100 (G): N 116.438 116.438 115.727 0.711 RESID 100 (G): C 173.343 173.343 172.943 0.400 RESID 100 (G): CA 43.436 43.436 44.279 -0.843 RESID 100 (G): H 8.464 8.464 7.397 1.067 RESID 101 (S): N 112.597 112.597 118.463 -5.866 RESID 101 (S): HA 4.616 4.616 4.819 -0.203 RESID 101 (S): C 175.075 175.075 174.355 0.720 RESID 101 (S): CA 58.288 58.288 59.204 -0.916 RESID 101 (S): CB 64.305 64.305 64.013 0.292 RESID 101 (S): H 8.366 8.366 8.443 -0.077 RESID 102 (R): N 119.662 119.662 124.987 -5.325 RESID 102 (R): HA 4.931 4.931 4.772 0.159 RESID 102 (R): CA 52.820 52.820 53.026 -0.206 RESID 102 (R): CB 31.442 31.442 31.802 -0.360 RESID 102 (R): H 7.767 7.767 8.451 -0.684 RESID 103 (P): HA 4.551 4.551 4.577 -0.026 RESID 103 (P): C 177.345 177.345 177.860 -0.515 RESID 103 (P): CA 62.076 62.076 62.510 -0.434 RESID 103 (P): CB 32.868 32.868 32.604 0.264 RESID 104 (R): N 121.205 121.205 121.638 -0.433 RESID 104 (R): HA 3.932 3.932 3.950 -0.018 RESID 104 (R): C 177.368 177.368 178.001 -0.633 RESID 104 (R): CA 60.911 60.911 59.529 1.382 RESID 104 (R): CB 30.164 30.164 29.207 0.957 RESID 104 (R): H 8.986 8.986 8.716 0.270 RESID 105 (A): N 119.508 119.508 121.829 -2.321 RESID 105 (A): HA 4.109 4.109 4.140 -0.031 RESID 105 (A): C 181.065 181.065 180.168 0.897 RESID 105 (A): CA 55.745 55.745 54.983 0.762 RESID 105 (A): CB 18.296 18.296 17.875 0.421 RESID 105 (A): H 9.033 9.033 8.580 0.453 RESID 106 (E): N 117.537 117.537 119.250 -1.713 RESID 106 (E): HA 4.129 4.129 4.081 0.048 RESID 106 (E): C 178.041 178.041 178.889 -0.848 RESID 106 (E): CA 58.793 58.793 59.187 -0.394 RESID 106 (E): CB 30.234 30.234 29.410 0.824 RESID 106 (E): H 7.201 7.201 7.790 -0.589 RESID 107 (F): N 120.721 120.721 121.407 -0.686 RESID 107 (F): HA 4.184 4.184 4.079 0.105 RESID 107 (F): C 177.235 177.235 177.486 -0.251 RESID 107 (F): CA 61.743 61.743 61.874 -0.131 RESID 107 (F): CB 40.083 40.083 39.145 0.938 RESID 107 (F): H 8.555 8.555 7.898 0.657 RESID 108 (L): N 117.219 117.219 119.150 -1.931 RESID 108 (L): HA 3.831 3.831 3.761 0.070 RESID 108 (L): C 178.406 178.406 178.948 -0.542 RESID 108 (L): CA 58.484 58.484 58.097 0.387 RESID 108 (L): CB 42.152 42.152 41.264 0.888 RESID 108 (L): H 8.364 8.364 9.028 -0.664 RESID 109 (K): N 118.680 118.680 119.859 -1.179 RESID 109 (K): HA 3.901 3.901 3.860 0.041 RESID 109 (K): C 179.696 179.696 179.075 0.621 RESID 109 (K): CA 60.182 60.182 60.266 -0.084 RESID 109 (K): CB 32.266 32.266 32.247 0.019 RESID 109 (K): H 7.330 7.330 7.724 -0.394 RESID 110 (E): N 119.802 119.802 118.975 0.827 RESID 110 (E): HA 3.961 3.961 4.019 -0.058 RESID 110 (E): C 179.903 179.903 178.913 0.990 RESID 110 (E): CA 59.124 59.124 58.939 0.185 RESID 110 (E): CB 28.772 28.772 29.212 -0.440 RESID 110 (E): H 8.077 8.077 7.665 0.412 RESID 111 (L): N 120.129 120.129 120.654 -0.525 RESID 111 (L): HA 3.532 3.532 3.578 -0.046 RESID 111 (L): C 179.792 179.792 178.444 1.348 RESID 111 (L): CA 57.434 57.434 57.439 -0.005 RESID 111 (L): CB 42.728 42.728 41.197 1.530 RESID 111 (L): H 8.341 8.341 8.388 -0.047 RESID 112 (R): N 118.350 118.350 119.700 -1.350 RESID 112 (R): HA 3.896 3.896 3.895 0.001 RESID 112 (R): C 179.446 179.446 178.469 0.977 RESID 112 (R): CA 60.323 60.323 59.399 0.924 RESID 112 (R): CB 29.878 29.878 29.997 -0.119 RESID 112 (R): H 8.166 8.166 8.033 0.133 RESID 113 (Q): N 118.358 118.358 117.491 0.867 RESID 113 (Q): HA 4.093 4.093 4.059 0.034 RESID 113 (Q): C 179.137 179.137 178.756 0.381 RESID 113 (Q): CA 58.831 58.831 58.286 0.545 RESID 113 (Q): CB 28.470 28.470 28.256 0.214 RESID 113 (Q): H 7.842 7.842 7.588 0.254 RESID 114 (V): N 120.174 120.174 120.410 -0.236 RESID 114 (V): HA 3.651 3.651 3.611 0.040 RESID 114 (V): C 177.853 177.853 177.960 -0.107 RESID 114 (V): CA 66.063 66.063 66.389 -0.326 RESID 114 (V): CB 31.239 31.239 30.975 0.264 RESID 114 (V): H 7.947 7.947 8.251 -0.304 RESID 115 (C): N 117.549 117.549 117.001 0.548 RESID 115 (C): HA 4.080 4.080 4.159 -0.079 RESID 115 (C): C 177.204 177.204 177.412 -0.208 RESID 115 (C): CA 63.574 63.574 63.705 -0.131 RESID 115 (C): CB 26.757 26.757 26.885 -0.128 RESID 115 (C): H 7.801 7.801 7.757 0.044 RESID 116 (V): N 119.053 119.053 120.494 -1.441 RESID 116 (V): HA 3.853 3.853 3.724 0.129 RESID 116 (V): C 178.840 178.840 177.401 1.439 RESID 116 (V): CA 65.442 65.442 65.576 -0.134 RESID 116 (V): CB 31.908 31.908 31.700 0.208 RESID 116 (V): H 7.465 7.465 7.165 0.300 RESID 117 (K): N 121.003 121.003 119.822 1.181 RESID 117 (K): HA 4.176 4.176 4.363 -0.187 RESID 117 (K): C 178.689 178.689 178.348 0.341 RESID 117 (K): CA 58.555 58.555 58.629 -0.074 RESID 117 (K): CB 32.718 32.718 31.908 0.810 RESID 117 (K): H 7.915 7.915 7.899 0.016 RESID 118 (G): N 106.132 106.132 106.802 -0.670 RESID 118 (G): C 174.909 174.909 175.180 -0.271 RESID 118 (G): CA 45.964 45.964 45.433 0.531 RESID 118 (G): H 8.472 8.472 7.675 0.797 RESID 119 (G): N 107.977 107.977 107.319 0.658 RESID 119 (G): C 174.631 174.631 173.390 1.241 RESID 119 (G): CA 45.966 45.966 44.722 1.244 RESID 119 (G): H 7.791 7.791 7.888 -0.097 RESID 120 (A): N 123.981 123.981 121.860 2.121 RESID 120 (A): HA 4.413 4.413 4.667 -0.254 RESID 120 (A): C 178.143 178.143 177.399 0.744 RESID 120 (A): CA 52.816 52.816 52.606 0.210 RESID 120 (A): CB 19.102 19.102 19.733 -0.631 RESID 120 (A): H 8.171 8.171 7.556 0.615 RESID 121 (C): N 117.342 117.342 115.745 1.597 RESID 121 (C): HA 4.510 4.510 4.215 0.295 RESID 121 (C): C 175.318 175.318 175.297 0.021 RESID 121 (C): CA 58.974 58.974 60.646 -1.672 RESID 121 (C): CB 28.109 28.109 26.214 1.895 RESID 121 (C): H 8.200 8.200 8.348 -0.148 RESID 122 (G): N 110.351 110.351 109.635 0.716 RESID 122 (G): C 174.299 174.299 173.438 0.861 RESID 122 (G): CA 45.525 45.525 44.908 0.617 RESID 122 (G): H 8.367 8.367 8.291 0.076 RESID 123 (E): N 120.589 120.589 122.352 -1.763 RESID 123 (E): HA 4.307 4.307 4.284 0.023 RESID 123 (E): C 177.296 177.296 176.287 1.009 RESID 123 (E): CA 56.830 56.830 55.161 1.669 RESID 123 (E): CB 30.461 30.461 28.198 2.263 RESID 123 (E): H 8.280 8.280 7.933 0.347 RESID 124 (G): N 109.521 109.521 114.554 -5.033 RESID 124 (G): C 174.189 174.189 174.159 0.030 RESID 124 (G): CA 45.540 45.540 45.639 -0.099 RESID 124 (G): H 8.465 8.465 8.389 0.076 RESID 125 (H): N 118.418 118.418 120.707 -2.289 RESID 125 (H): CA 55.971 55.971 55.354 0.617 RESID 125 (H): CB 30.073 30.073 29.014 1.060 RESID 125 (H): H 8.244 8.244 8.415 -0.171 N HA C CA CB H RESID 3 (L): ----- -0.027 -0.444 -0.191 0.245 ----- RESID 4 (R): -0.546 -0.340 -0.887 -0.091 0.183 -0.266 RESID 5 (W): -3.510 -0.568 0.226 -0.774 0.618 -0.494 RESID 6 (Y): -1.792 -0.013 ----- 1.092 -0.209 -0.543 RESID 7 (P): ----- 0.174 0.390 0.298 0.050 ----- RESID 8 (Y): -0.281 0.028 ----- -0.265 0.721 0.224 RESID 9 (P): ----- -0.087 1.621 0.433 -0.636 ----- RESID 10 (E): 0.330 0.048 -0.111 0.169 1.335 -1.348 RESID 11 (A): -1.055 -0.405 -0.826 -0.836 0.706 -0.017 RESID 12 (L): -2.787 -0.226 0.370 0.901 -0.463 -0.182 RESID 13 (A): -2.558 0.010 1.994 0.214 -0.105 -0.414 RESID 14 (L): 0.003 -0.019 0.537 -0.422 1.117 -0.443 RESID 15 (A): 1.517 -0.123 1.146 0.834 1.313 0.817 RESID 16 (Q): -3.306 -0.116 0.218 0.270 0.077 0.344 RESID 17 (A): -0.709 -0.075 1.046 0.619 -0.400 -0.850 RESID 18 (H): -2.518 0.118 -0.523 -0.085 0.059 0.130 RESID 19 (G): 3.253 ----- 0.784 1.901 ----- -0.043 RESID 20 (R): -0.298 0.084 -0.395 0.724 1.838 0.044 RESID 21 (M): -2.222 0.181 0.585 1.000 0.024 -1.362 RESID 22 (V): -0.619 0.534 1.670 -0.574 3.163 -0.126 RESID 23 (M): -3.160 -0.092 -0.532 -0.360 3.205 -0.165 RESID 24 (V): -0.283 0.449 0.200 -0.064 0.763 0.802 RESID 25 (Y): -0.700 0.379 -0.553 -3.105 0.357 0.337 RESID 26 (F): -0.886 0.630 -0.416 -0.376 1.054 0.624 RESID 27 (H): -3.670 0.132 -0.972 -0.049 2.555 -0.896 RESID 28 (S): -5.787 0.195 1.359 -1.782 0.795 -1.188 RESID 29 (E): 8.328 -0.321 -0.229 1.407 0.190 0.612 RESID 30 (H): -3.658 -0.071 -1.461 -1.061 -0.288 0.255 RESID 31 (C): 4.805 0.311 1.617 -0.427 3.528 -0.389 RESID 32 (P): ----- -0.161 1.365 0.585 -0.121 ----- RESID 33 (Y): 4.812 0.095 1.747 0.036 -0.022 -0.043 RESID 34 (C): 7.442 0.170 0.269 3.257 2.290 0.759 RESID 35 (Q): -0.146 0.143 ----- 0.363 -0.171 0.069 RESID 36 (Q): ----- 0.065 0.626 0.990 0.056 ----- RESID 37 (M): -2.007 0.259 1.475 -0.445 -2.298 0.576 RESID 38 (N): 4.752 -0.045 -0.048 -0.652 -1.021 0.503 RESID 39 (T): -2.315 0.002 0.522 -0.163 1.182 0.657 RESID 40 (F): -3.190 0.371 -1.458 -1.629 2.464 0.448 RESID 41 (V): -0.341 0.509 -0.653 0.339 1.940 0.075 RESID 42 (L): -0.800 -0.115 -1.363 1.302 -1.518 0.581 RESID 43 (S): -6.211 0.052 1.327 -1.984 0.779 -0.500 RESID 44 (D): 2.671 0.266 -0.015 -0.945 1.454 0.164 RESID 45 (P): ----- 0.125 0.609 0.696 0.322 ----- RESID 46 (G): 1.690 ----- -0.028 0.376 ----- -0.240 RESID 47 (V): 1.426 -0.029 0.392 0.121 0.815 -0.014 RESID 48 (S): -1.810 -0.073 0.353 0.986 0.014 0.417 RESID 49 (R): -0.028 0.127 0.221 0.310 0.209 0.269 RESID 50 (L): 2.110 0.231 0.431 0.780 -0.186 -0.400 RESID 51 (L): -0.028 0.085 -0.264 1.762 1.937 0.626 RESID 52 (E): -3.296 0.170 0.509 -0.302 0.726 -0.000 RESID 53 (A): -0.456 0.163 2.238 -0.013 0.743 0.014 RESID 54 (R): -1.692 0.199 1.397 -0.236 3.431 -0.044 RESID 55 (F): -3.396 0.058 ----- -0.149 0.132 0.423 RESID 56 (V): -2.174 -0.005 0.157 1.264 1.162 -0.521 RESID 57 (V): -2.778 0.731 0.074 0.202 1.157 1.293 RESID 58 (A): -2.763 0.186 -0.898 -0.869 0.953 -0.059 RESID 59 (S): -4.008 -0.179 -0.185 -1.265 0.595 -0.424 RESID 60 (V): 1.536 -0.384 -2.090 0.497 1.234 0.356 RESID 61 (S): -3.552 -0.224 2.570 -1.414 -0.315 -0.461 RESID 62 (V): -2.553 0.292 -1.890 -2.780 -1.668 0.302 RESID 63 (D): 1.327 0.095 -0.300 -0.365 -0.339 0.053 RESID 64 (T): -1.519 0.044 -0.455 -0.467 -0.356 -0.157 RESID 65 (P): ----- -0.022 1.858 -0.010 0.376 ----- RESID 66 (E): 0.380 0.057 0.813 0.272 1.094 0.375 RESID 67 (G): 2.540 ----- 0.265 0.555 ----- 0.521 RESID 68 (Q): -0.158 0.016 0.565 0.108 -0.803 -0.031 RESID 69 (E): 0.726 0.091 0.211 0.748 -0.279 -0.717 RESID 70 (L): 0.637 -0.010 0.100 0.091 1.212 -0.038 RESID 71 (A): 0.007 -0.411 0.623 -0.410 -0.973 0.303 RESID 72 (R): 0.641 -0.062 2.958 1.519 0.168 0.004 RESID 73 (R): 1.573 -0.011 1.204 0.777 -0.372 0.179 RESID 74 (Y): -1.513 -0.144 -0.765 1.761 -0.108 -0.044 RESID 75 (R): 2.259 -0.159 1.274 -0.042 -0.896 -0.178 RESID 76 (V): -1.689 -0.460 2.701 0.956 -0.500 -0.022 RESID 77 (P): ----- -0.273 -0.914 1.664 0.162 ----- RESID 78 (G): -6.477 ----- -0.967 -0.067 ----- -1.409 RESID 79 (T): -7.950 0.319 ----- -2.455 0.824 0.661 RESID 80 (P): ----- 0.441 0.877 0.924 2.471 ----- RESID 81 (T): 0.326 0.617 -0.851 2.000 0.048 0.407 RESID 82 (F): -0.026 0.906 0.450 -0.711 1.376 0.225 RESID 83 (V): 0.659 -0.288 -0.240 0.949 0.827 0.620 RESID 84 (F): -0.128 0.253 0.373 1.060 0.563 0.101 RESID 85 (L): 0.160 0.303 0.168 -0.277 3.777 0.260 RESID 86 (V): -4.704 0.546 ----- -1.969 1.690 0.033 RESID 87 (P): ----- 0.090 1.718 0.359 0.002 ----- RESID 88 (K): 0.684 -0.316 0.115 1.852 -0.723 -0.153 RESID 89 (A): 4.913 -0.084 -0.776 0.157 0.190 0.337 RESID 90 (G): -3.532 ----- -0.040 0.620 ----- 0.171 RESID 91 (A): 3.036 0.063 1.712 -1.355 0.589 0.080 RESID 92 (W): 1.266 -0.227 -0.612 0.127 1.500 -0.162 RESID 93 (E): 1.207 0.056 0.389 0.097 -0.467 0.168 RESID 94 (E): -1.497 0.597 1.730 -0.682 0.315 -0.024 RESID 95 (V): -5.418 0.326 1.274 0.095 -0.731 0.046 RESID 96 (G): 1.164 ----- -1.114 0.672 ----- 0.156 RESID 97 (R): -5.893 0.410 -0.888 0.538 1.496 -0.054 RESID 98 (L): -2.845 -0.041 -0.218 -0.342 0.380 0.238 RESID 99 (F): 0.608 0.539 ----- -1.291 -1.193 0.334 RESID 100 (G): 0.711 ----- 0.400 -0.843 ----- 1.067 RESID 101 (S): -5.866 -0.203 0.720 -0.916 0.292 -0.077 RESID 102 (R): -5.325 0.159 ----- -0.206 -0.360 -0.684 RESID 103 (P): ----- -0.026 -0.515 -0.434 0.264 ----- RESID 104 (R): -0.433 -0.018 -0.633 1.382 0.957 0.270 RESID 105 (A): -2.321 -0.031 0.897 0.762 0.421 0.453 RESID 106 (E): -1.713 0.048 -0.848 -0.394 0.824 -0.589 RESID 107 (F): -0.686 0.105 -0.251 -0.131 0.938 0.657 RESID 108 (L): -1.931 0.070 -0.542 0.387 0.888 -0.664 RESID 109 (K): -1.179 0.041 0.621 -0.084 0.019 -0.394 RESID 110 (E): 0.827 -0.058 0.990 0.185 -0.440 0.412 RESID 111 (L): -0.525 -0.046 1.348 -0.005 1.530 -0.047 RESID 112 (R): -1.350 0.001 0.977 0.924 -0.119 0.133 RESID 113 (Q): 0.867 0.034 0.381 0.545 0.214 0.254 RESID 114 (V): -0.236 0.040 -0.107 -0.326 0.264 -0.304 RESID 115 (C): 0.548 -0.079 -0.208 -0.131 -0.128 0.044 RESID 116 (V): -1.441 0.129 1.439 -0.134 0.208 0.300 RESID 117 (K): 1.181 -0.187 0.341 -0.074 0.810 0.016 RESID 118 (G): -0.670 ----- -0.271 0.531 ----- 0.797 RESID 119 (G): 0.658 ----- 1.241 1.244 ----- -0.097 RESID 120 (A): 2.121 -0.254 0.744 0.210 -0.631 0.615 RESID 121 (C): 1.597 0.295 0.021 -1.672 1.895 -0.148 RESID 122 (G): 0.716 ----- 0.861 0.617 ----- 0.076 RESID 123 (E): -1.763 0.023 1.009 1.669 2.263 0.347 RESID 124 (G): -5.033 ----- 0.030 -0.099 ----- 0.076 RESID 125 (H): -2.289 ----- ----- 0.617 1.060 -0.171 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 112 Average Difference: 0.732 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 134 Average Difference: -0.061 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 114 Average Difference: -0.313 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 124 Average Difference: -0.088 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 113 Average Difference: -0.524 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 112 Average Difference: -0.044 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.481 -0.431 RESID 2 (S): CA 57.351 57.351 58.452 -1.101 RESID 2 (S): CB 63.259 63.259 64.504 -1.245 RESID 3 (L): HA 4.302 4.302 4.837 -0.535 RESID 3 (L): C 175.706 175.706 175.230 0.476 RESID 3 (L): CA 55.286 55.286 54.028 1.258 RESID 3 (L): CB 42.920 42.920 45.525 -2.605 RESID 4 (R): N 127.222 127.222 122.605 4.617 RESID 4 (R): HA 4.318 4.318 4.377 -0.059 RESID 4 (R): C 173.862 173.862 174.905 -1.043 RESID 4 (R): CA 54.980 54.980 54.509 0.471 RESID 4 (R): CB 31.326 31.326 28.860 2.466 RESID 4 (R): H 8.502 8.502 8.287 0.215 RESID 5 (W): N 123.052 123.052 125.881 -2.829 RESID 5 (W): HA 5.000 5.000 5.100 -0.100 RESID 5 (W): C 176.309 176.309 176.314 -0.005 RESID 5 (W): CA 54.681 54.681 55.565 -0.884 RESID 5 (W): CB 30.890 30.890 29.787 1.103 RESID 5 (W): H 8.184 8.184 8.161 0.023 RESID 6 (Y): N 120.957 120.957 124.105 -3.148 RESID 6 (Y): HA 4.979 4.979 4.960 0.019 RESID 6 (Y): CA 57.184 57.184 55.971 1.214 RESID 6 (Y): CB 41.337 41.337 40.665 0.672 RESID 6 (Y): H 8.818 8.818 9.185 -0.367 RESID 7 (P): HA 4.910 4.910 4.539 0.371 RESID 7 (P): C 177.869 177.869 177.439 0.430 RESID 7 (P): CA 62.578 62.578 62.857 -0.279 RESID 7 (P): CB 32.945 32.945 32.675 0.270 RESID 8 (Y): N 122.256 122.256 122.685 -0.429 RESID 8 (Y): HA 4.043 4.043 4.062 -0.019 RESID 8 (Y): CA 64.075 64.075 64.338 -0.264 RESID 8 (Y): CB 36.854 36.854 36.089 0.765 RESID 8 (Y): H 9.408 9.408 9.194 0.214 RESID 9 (P): HA 4.042 4.042 4.151 -0.109 RESID 9 (P): C 180.472 180.472 178.693 1.779 RESID 9 (P): CA 66.386 66.386 66.094 0.292 RESID 9 (P): CB 30.526 30.526 31.181 -0.655 RESID 10 (E): N 118.047 118.047 118.840 -0.793 RESID 10 (E): HA 4.054 4.054 3.984 0.070 RESID 10 (E): C 178.293 178.293 178.756 -0.463 RESID 10 (E): CA 59.030 59.030 60.156 -1.126 RESID 10 (E): CB 30.309 30.309 29.035 1.274 RESID 10 (E): H 7.093 7.093 8.639 -1.546 RESID 11 (A): N 121.740 121.740 122.296 -0.556 RESID 11 (A): HA 3.621 3.621 3.916 -0.295 RESID 11 (A): C 178.890 178.890 179.438 -0.548 RESID 11 (A): CA 54.519 54.519 55.327 -0.808 RESID 11 (A): CB 19.045 19.045 18.492 0.553 RESID 11 (A): H 8.447 8.447 8.615 -0.168 RESID 12 (L): N 115.622 115.622 119.203 -3.581 RESID 12 (L): HA 3.451 3.451 3.770 -0.319 RESID 12 (L): C 179.331 179.331 179.072 0.259 RESID 12 (L): CA 58.523 58.523 58.174 0.349 RESID 12 (L): CB 40.445 40.445 41.129 -0.684 RESID 12 (L): H 7.354 7.354 7.590 -0.236 RESID 13 (A): N 120.240 120.240 122.398 -2.158 RESID 13 (A): HA 4.175 4.175 4.205 -0.030 RESID 13 (A): C 181.630 181.630 179.842 1.788 RESID 13 (A): CA 55.325 55.325 55.111 0.214 RESID 13 (A): CB 18.155 18.155 18.349 -0.194 RESID 13 (A): H 7.201 7.201 8.024 -0.823 RESID 14 (L): N 120.757 120.757 120.832 -0.075 RESID 14 (L): HA 4.087 4.087 3.770 0.317 RESID 14 (L): C 179.635 179.635 178.992 0.643 RESID 14 (L): CA 57.688 57.688 57.352 0.336 RESID 14 (L): CB 42.792 42.792 40.507 2.285 RESID 14 (L): H 8.202 8.202 8.542 -0.340 RESID 15 (A): N 121.483 121.483 120.076 1.407 RESID 15 (A): HA 3.874 3.874 3.945 -0.071 RESID 15 (A): C 180.839 180.839 179.745 1.094 RESID 15 (A): CA 56.248 56.248 55.091 1.157 RESID 15 (A): CB 19.636 19.636 18.463 1.173 RESID 15 (A): H 8.594 8.594 8.134 0.460 RESID 16 (Q): N 117.131 117.131 120.496 -3.365 RESID 16 (Q): HA 3.969 3.969 3.976 -0.007 RESID 16 (Q): C 178.701 178.701 178.473 0.228 RESID 16 (Q): CA 59.153 59.153 58.914 0.238 RESID 16 (Q): CB 28.879 28.879 28.740 0.139 RESID 16 (Q): H 8.609 8.609 8.513 0.096 RESID 17 (A): N 120.088 120.088 120.424 -0.336 RESID 17 (A): HA 4.119 4.119 4.301 -0.182 RESID 17 (A): C 179.305 179.305 178.051 1.254 RESID 17 (A): CA 54.619 54.619 53.936 0.683 RESID 17 (A): CB 18.263 18.263 18.804 -0.541 RESID 17 (A): H 7.635 7.635 8.156 -0.521 RESID 18 (H): N 111.636 111.636 114.699 -3.063 RESID 18 (H): HA 4.812 4.812 4.652 0.160 RESID 18 (H): C 175.021 175.021 175.413 -0.392 RESID 18 (H): CA 55.537 55.537 55.020 0.517 RESID 18 (H): CB 31.211 31.211 30.727 0.484 RESID 18 (H): H 7.728 7.728 7.451 0.277 RESID 19 (G): N 111.899 111.899 108.547 3.352 RESID 19 (G): C 175.071 175.071 174.322 0.749 RESID 19 (G): CA 47.655 47.655 45.735 1.920 RESID 19 (G): H 7.886 7.886 8.073 -0.187 RESID 20 (R): N 118.442 118.442 119.067 -0.625 RESID 20 (R): HA 4.611 4.611 4.496 0.115 RESID 20 (R): C 174.586 174.586 175.489 -0.903 RESID 20 (R): CA 54.512 54.512 53.804 0.708 RESID 20 (R): CB 34.275 34.275 32.364 1.911 RESID 20 (R): H 8.239 8.239 8.186 0.053 RESID 21 (M): N 115.457 115.457 117.932 -2.475 RESID 21 (M): HA 4.870 4.870 4.675 0.195 RESID 21 (M): C 175.707 175.707 175.144 0.563 RESID 21 (M): CA 56.111 56.111 55.267 0.844 RESID 21 (M): CB 35.717 35.717 35.230 0.487 RESID 21 (M): H 7.193 7.193 8.684 -1.491 RESID 22 (V): N 119.607 119.607 120.575 -0.968 RESID 22 (V): HA 5.310 5.310 4.599 0.711 RESID 22 (V): C 176.506 176.506 174.680 1.826 RESID 22 (V): CA 60.429 60.429 61.790 -1.361 RESID 22 (V): CB 35.658 35.658 32.885 2.773 RESID 22 (V): H 9.034 9.034 9.076 -0.042 RESID 23 (M): N 126.309 126.309 128.612 -2.303 RESID 23 (M): HA 4.878 4.878 4.635 0.243 RESID 23 (M): C 173.960 173.960 174.079 -0.119 RESID 23 (M): CA 54.184 54.184 54.111 0.073 RESID 23 (M): CB 36.920 36.920 34.301 2.619 RESID 23 (M): H 8.704 8.704 9.177 -0.473 RESID 24 (V): N 128.959 128.959 129.044 -0.085 RESID 24 (V): HA 4.338 4.338 3.992 0.346 RESID 24 (V): C 174.245 174.245 174.038 0.207 RESID 24 (V): CA 61.753 61.753 61.964 -0.211 RESID 24 (V): CB 31.821 31.821 30.375 1.446 RESID 24 (V): H 9.908 9.908 9.043 0.865 RESID 25 (Y): N 129.726 129.726 130.761 -1.035 RESID 25 (Y): HA 5.227 5.227 4.958 0.269 RESID 25 (Y): C 173.393 173.393 173.970 -0.577 RESID 25 (Y): CA 53.083 53.083 55.880 -2.797 RESID 25 (Y): CB 39.518 39.518 39.512 0.006 RESID 25 (Y): H 9.031 9.031 8.945 0.086 RESID 26 (F): N 126.719 126.719 127.520 -0.801 RESID 26 (F): HA 5.095 5.095 4.849 0.246 RESID 26 (F): C 174.151 174.151 175.163 -1.012 RESID 26 (F): CA 57.438 57.438 57.616 -0.178 RESID 26 (F): CB 39.624 39.624 38.797 0.827 RESID 26 (F): H 9.162 9.162 9.027 0.135 RESID 27 (H): N 118.311 118.311 120.401 -2.090 RESID 27 (H): HA 5.162 5.162 5.258 -0.096 RESID 27 (H): C 173.044 173.044 173.947 -0.903 RESID 27 (H): CA 53.460 53.460 52.940 0.520 RESID 27 (H): CB 35.088 35.088 33.159 1.929 RESID 27 (H): H 8.168 8.168 9.184 -1.016 RESID 28 (S): N 112.150 112.150 114.149 -1.999 RESID 28 (S): HA 4.790 4.790 5.237 -0.447 RESID 28 (S): C 176.815 176.815 174.322 2.493 RESID 28 (S): CA 56.260 56.260 55.303 0.957 RESID 28 (S): CB 65.470 65.470 65.463 0.007 RESID 28 (S): H 7.545 7.545 8.537 -0.992 RESID 29 (E): N 130.603 130.603 125.181 5.422 RESID 29 (E): HA 4.100 4.100 4.259 -0.159 RESID 29 (E): C 176.980 176.980 177.253 -0.273 RESID 29 (E): CA 58.670 58.670 57.394 1.276 RESID 29 (E): CB 29.639 29.639 29.323 0.316 RESID 29 (E): H 9.681 9.681 8.797 0.884 RESID 30 (H): N 114.752 114.752 116.926 -2.174 RESID 30 (H): HA 4.694 4.694 4.533 0.161 RESID 30 (H): C 173.679 173.679 175.786 -2.107 RESID 30 (H): CA 54.393 54.393 56.993 -2.600 RESID 30 (H): CB 29.372 29.372 29.993 -0.621 RESID 30 (H): H 8.226 8.226 7.788 0.438 RESID 31 (C): N 124.685 124.685 121.694 2.991 RESID 31 (C): HA 4.946 4.946 4.905 0.041 RESID 31 (C): C 175.771 175.771 173.697 2.074 RESID 31 (C): CA 56.116 56.116 54.905 1.211 RESID 31 (C): CB 31.415 31.415 28.557 2.858 RESID 31 (C): H 7.091 7.091 7.598 -0.507 RESID 32 (P): HA 4.334 4.334 4.530 -0.196 RESID 32 (P): C 179.352 179.352 175.530 3.822 RESID 32 (P): CA 64.193 64.193 63.220 0.973 RESID 32 (P): CB 32.072 32.072 30.877 1.196 RESID 33 (Y): N 125.092 125.092 119.459 5.633 RESID 33 (Y): HA 4.495 4.495 4.395 0.100 RESID 33 (Y): C 179.457 179.457 177.045 2.412 RESID 33 (Y): CA 60.880 60.880 60.994 -0.114 RESID 33 (Y): CB 38.345 38.345 39.803 -1.458 RESID 33 (Y): H 8.621 8.621 7.453 1.168 RESID 34 (C): N 127.272 127.272 117.184 10.088 RESID 34 (C): HA 4.335 4.335 4.310 0.025 RESID 34 (C): C 176.672 176.672 176.299 0.373 RESID 34 (C): CA 64.159 64.159 60.410 3.749 RESID 34 (C): CB 28.877 28.877 28.179 0.698 RESID 34 (C): H 9.440 9.440 7.738 1.702 RESID 35 (Q): N 118.373 118.373 120.916 -2.543 RESID 35 (Q): HA 4.059 4.059 3.828 0.231 RESID 35 (Q): CA 59.374 59.374 58.974 0.400 RESID 35 (Q): CB 27.576 27.576 27.293 0.283 RESID 35 (Q): H 7.866 7.866 8.716 -0.850 RESID 36 (Q): HA 4.246 4.246 4.167 0.079 RESID 36 (Q): C 178.881 178.881 178.400 0.481 RESID 36 (Q): CA 59.626 59.626 58.654 0.972 RESID 36 (Q): CB 28.605 28.605 28.128 0.477 RESID 37 (M): N 117.759 117.759 119.296 -1.537 RESID 37 (M): HA 4.488 4.488 4.237 0.251 RESID 37 (M): C 179.838 179.838 178.070 1.768 RESID 37 (M): CA 57.229 57.229 58.916 -1.687 RESID 37 (M): CB 29.983 29.983 32.534 -2.551 RESID 37 (M): H 8.125 8.125 7.654 0.471 RESID 38 (N): N 122.249 122.249 117.926 4.323 RESID 38 (N): HA 4.362 4.362 4.431 -0.069 RESID 38 (N): C 177.355 177.355 177.244 0.111 RESID 38 (N): CA 56.435 56.435 56.691 -0.256 RESID 38 (N): CB 37.512 37.512 38.715 -1.203 RESID 38 (N): H 9.245 9.245 8.785 0.460 RESID 39 (T): N 113.554 113.554 115.093 -1.539 RESID 39 (T): HA 3.853 3.853 3.828 0.025 RESID 39 (T): C 176.277 176.277 175.381 0.896 RESID 39 (T): CA 65.843 65.843 65.786 0.057 RESID 39 (T): CB 69.595 69.595 68.753 0.842 RESID 39 (T): H 8.034 8.034 7.432 0.602 RESID 40 (F): N 116.394 116.394 117.506 -1.112 RESID 40 (F): HA 4.820 4.820 4.497 0.323 RESID 40 (F): C 176.255 176.255 177.428 -1.173 RESID 40 (F): CA 59.715 59.715 60.738 -1.023 RESID 40 (F): CB 40.885 40.885 39.193 1.692 RESID 40 (F): H 8.309 8.309 7.318 0.991 RESID 41 (V): N 117.246 117.246 118.591 -1.345 RESID 41 (V): HA 4.306 4.306 3.776 0.530 RESID 41 (V): C 176.704 176.704 177.545 -0.841 RESID 41 (V): CA 65.839 65.839 65.984 -0.145 RESID 41 (V): CB 33.639 33.639 31.496 2.143 RESID 41 (V): H 7.678 7.678 7.683 -0.005 RESID 42 (L): N 117.179 117.179 117.829 -0.650 RESID 42 (L): HA 3.948 3.948 4.072 -0.124 RESID 42 (L): C 175.837 175.837 177.915 -2.078 RESID 42 (L): CA 57.296 57.296 56.676 0.620 RESID 42 (L): CB 41.115 41.115 42.516 -1.401 RESID 42 (L): H 8.882 8.882 8.284 0.598 RESID 43 (S): N 105.494 105.494 113.507 -8.013 RESID 43 (S): HA 4.408 4.408 4.411 -0.003 RESID 43 (S): C 175.397 175.397 174.854 0.543 RESID 43 (S): CA 57.144 57.144 57.996 -0.852 RESID 43 (S): CB 64.117 64.117 62.713 1.404 RESID 43 (S): H 6.785 6.785 7.403 -0.618 RESID 44 (D): N 126.617 126.617 123.777 2.840 RESID 44 (D): HA 4.811 4.811 4.648 0.163 RESID 44 (D): C 175.644 175.644 175.364 0.280 RESID 44 (D): CA 52.673 52.673 53.391 -0.718 RESID 44 (D): CB 43.673 43.673 42.250 1.423 RESID 44 (D): H 7.443 7.443 7.378 0.065 RESID 45 (P): HA 4.352 4.352 4.202 0.150 RESID 45 (P): C 178.792 178.792 178.243 0.549 RESID 45 (P): CA 65.759 65.759 65.376 0.383 RESID 45 (P): CB 32.339 32.339 31.988 0.351 RESID 46 (G): N 107.270 107.270 105.776 1.494 RESID 46 (G): C 176.799 176.799 176.229 0.570 RESID 46 (G): CA 47.028 47.028 46.810 0.218 RESID 46 (G): H 8.161 8.161 8.222 -0.061 RESID 47 (V): N 124.473 124.473 122.689 1.784 RESID 47 (V): HA 3.595 3.595 3.635 -0.040 RESID 47 (V): C 177.886 177.886 178.331 -0.445 RESID 47 (V): CA 66.500 66.500 66.777 -0.277 RESID 47 (V): CB 32.425 32.425 31.601 0.824 RESID 47 (V): H 8.344 8.344 8.782 -0.438 RESID 48 (S): N 113.807 113.807 115.697 -1.890 RESID 48 (S): HA 4.053 4.053 4.172 -0.119 RESID 48 (S): C 176.889 176.889 176.774 0.115 RESID 48 (S): CA 62.777 62.777 61.728 1.049 RESID 48 (S): CB 62.884 62.884 62.670 0.214 RESID 48 (S): H 9.023 9.023 8.752 0.271 RESID 49 (R): N 119.875 119.875 122.349 -2.474 RESID 49 (R): HA 4.164 4.164 4.103 0.061 RESID 49 (R): C 179.398 179.398 178.801 0.597 RESID 49 (R): CA 59.558 59.558 58.848 0.710 RESID 49 (R): CB 30.247 30.247 29.668 0.579 RESID 49 (R): H 8.081 8.081 7.662 0.419 RESID 50 (L): N 121.717 121.717 119.592 2.125 RESID 50 (L): HA 4.379 4.379 4.018 0.361 RESID 50 (L): C 179.482 179.482 178.457 1.025 RESID 50 (L): CA 58.206 58.206 57.665 0.541 RESID 50 (L): CB 41.835 41.835 41.855 -0.020 RESID 50 (L): H 7.291 7.291 7.571 -0.280 RESID 51 (L): N 118.677 118.677 118.278 0.399 RESID 51 (L): HA 4.290 4.290 4.054 0.236 RESID 51 (L): C 179.233 179.233 179.117 0.116 RESID 51 (L): CA 58.343 58.343 57.715 0.628 RESID 51 (L): CB 42.386 42.386 41.822 0.564 RESID 51 (L): H 8.358 8.358 7.528 0.830 RESID 52 (E): N 116.437 116.437 118.364 -1.927 RESID 52 (E): HA 4.168 4.168 3.959 0.209 RESID 52 (E): C 178.898 178.898 178.702 0.196 RESID 52 (E): CA 58.993 58.993 59.218 -0.225 RESID 52 (E): CB 30.205 30.205 29.295 0.910 RESID 52 (E): H 8.715 8.715 8.680 0.035 RESID 53 (A): N 119.092 119.092 119.896 -0.804 RESID 53 (A): HA 4.427 4.427 4.164 0.263 RESID 53 (A): C 180.298 180.298 178.398 1.900 RESID 53 (A): CA 54.563 54.563 54.727 -0.164 RESID 53 (A): CB 20.218 20.218 19.310 0.908 RESID 53 (A): H 7.782 7.782 7.698 0.084 RESID 54 (R): N 111.562 111.562 112.692 -1.130 RESID 54 (R): HA 4.655 4.655 4.479 0.176 RESID 54 (R): C 175.560 175.560 174.541 1.019 RESID 54 (R): CA 55.031 55.031 55.222 -0.191 RESID 54 (R): CB 33.337 33.337 30.616 2.721 RESID 54 (R): H 7.740 7.740 7.786 -0.046 RESID 55 (F): N 117.038 117.038 120.843 -3.805 RESID 55 (F): HA 5.662 5.662 5.389 0.273 RESID 55 (F): CA 56.828 56.828 56.878 -0.050 RESID 55 (F): CB 43.282 43.282 42.386 0.896 RESID 55 (F): H 8.555 8.555 8.634 -0.079 RESID 56 (V): N 121.038 121.038 123.550 -2.512 RESID 56 (V): HA 4.325 4.325 4.361 -0.036 RESID 56 (V): C 175.305 175.305 174.922 0.383 RESID 56 (V): CA 62.946 62.946 61.011 1.935 RESID 56 (V): CB 34.505 34.505 32.593 1.912 RESID 56 (V): H 8.817 8.817 9.388 -0.571 RESID 57 (V): N 125.781 125.781 128.613 -2.832 RESID 57 (V): HA 4.976 4.976 4.326 0.650 RESID 57 (V): C 174.535 174.535 174.670 -0.135 RESID 57 (V): CA 61.390 61.390 60.851 0.539 RESID 57 (V): CB 32.936 32.936 30.811 2.125 RESID 57 (V): H 9.498 9.498 8.157 1.341 RESID 58 (A): N 128.137 128.137 131.458 -3.321 RESID 58 (A): HA 5.621 5.621 5.702 -0.081 RESID 58 (A): C 175.953 175.953 177.604 -1.651 RESID 58 (A): CA 48.764 48.764 49.835 -1.071 RESID 58 (A): CB 21.715 21.715 20.525 1.190 RESID 58 (A): H 9.062 9.062 9.274 -0.212 RESID 59 (S): N 117.343 117.343 122.320 -4.977 RESID 59 (S): HA 4.693 4.693 4.981 -0.288 RESID 59 (S): C 174.092 174.092 174.236 -0.144 RESID 59 (S): CA 56.135 56.135 58.377 -2.242 RESID 59 (S): CB 63.731 63.731 63.131 0.600 RESID 59 (S): H 8.676 8.676 8.863 -0.187 RESID 60 (V): N 129.829 129.829 127.581 2.248 RESID 60 (V): HA 3.929 3.929 4.371 -0.442 RESID 60 (V): C 172.999 172.999 174.608 -1.609 RESID 60 (V): CA 61.522 61.522 61.081 0.441 RESID 60 (V): CB 33.335 33.335 34.056 -0.721 RESID 60 (V): H 8.716 8.716 8.853 -0.137 RESID 61 (S): N 119.457 119.457 122.533 -3.076 RESID 61 (S): HA 4.211 4.211 4.230 -0.019 RESID 61 (S): C 178.511 178.511 175.389 3.122 RESID 61 (S): CA 55.404 55.404 56.907 -1.504 RESID 61 (S): CB 63.080 63.080 63.488 -0.408 RESID 61 (S): H 8.250 8.250 8.776 -0.526 RESID 62 (V): N 123.331 123.331 123.858 -0.527 RESID 62 (V): HA 4.041 4.041 4.042 -0.001 RESID 62 (V): C 174.434 174.434 175.818 -1.384 RESID 62 (V): CA 62.777 62.777 63.434 -0.657 RESID 62 (V): CB 29.867 29.867 31.092 -1.225 RESID 62 (V): H 8.954 8.954 8.874 0.080 RESID 63 (D): N 119.953 119.953 117.264 2.689 RESID 63 (D): HA 4.719 4.719 4.676 0.043 RESID 63 (D): C 175.930 175.930 175.930 0.000 RESID 63 (D): CA 54.930 54.930 54.548 0.382 RESID 63 (D): CB 41.218 41.218 41.729 -0.511 RESID 63 (D): H 7.966 7.966 8.090 -0.124 RESID 64 (T): N 108.822 108.822 109.682 -0.860 RESID 64 (T): HA 4.963 4.963 4.805 0.158 RESID 64 (T): C 173.012 173.012 173.724 -0.712 RESID 64 (T): CA 58.176 58.176 58.495 -0.319 RESID 64 (T): CB 70.326 70.326 71.179 -0.853 RESID 64 (T): H 7.315 7.315 7.042 0.273 RESID 65 (P): HA 4.288 4.288 4.444 -0.156 RESID 65 (P): C 180.307 180.307 178.500 1.807 RESID 65 (P): CA 65.841 65.841 65.719 0.123 RESID 65 (P): CB 31.961 31.961 31.733 0.228 RESID 66 (E): N 118.398 118.398 117.724 0.674 RESID 66 (E): HA 4.161 4.161 4.122 0.039 RESID 66 (E): C 179.940 179.940 178.955 0.985 RESID 66 (E): CA 59.939 59.939 59.553 0.386 RESID 66 (E): CB 28.871 28.871 27.809 1.062 RESID 66 (E): H 9.304 9.304 8.876 0.428 RESID 67 (G): N 110.592 110.592 108.087 2.505 RESID 67 (G): C 176.529 176.529 176.354 0.175 RESID 67 (G): CA 46.864 46.864 46.353 0.511 RESID 67 (G): H 8.172 8.172 8.051 0.121 RESID 68 (Q): N 121.948 121.948 121.120 0.828 RESID 68 (Q): HA 4.013 4.013 3.941 0.072 RESID 68 (Q): C 179.366 179.366 178.402 0.964 RESID 68 (Q): CA 59.191 59.191 58.861 0.330 RESID 68 (Q): CB 27.934 27.934 28.636 -0.702 RESID 68 (Q): H 8.504 8.504 8.740 -0.236 RESID 69 (E): N 120.280 120.280 120.867 -0.587 RESID 69 (E): HA 4.170 4.170 4.082 0.088 RESID 69 (E): C 179.360 179.360 178.693 0.667 RESID 69 (E): CA 59.490 59.490 58.933 0.557 RESID 69 (E): CB 28.931 28.931 29.233 -0.302 RESID 69 (E): H 7.815 7.815 8.301 -0.486 RESID 70 (L): N 121.041 121.041 120.491 0.550 RESID 70 (L): HA 4.116 4.116 4.069 0.047 RESID 70 (L): C 178.961 178.961 178.480 0.481 RESID 70 (L): CA 58.193 58.193 57.608 0.585 RESID 70 (L): CB 42.727 42.727 41.661 1.065 RESID 70 (L): H 7.758 7.758 7.705 0.053 RESID 71 (A): N 122.094 122.094 121.585 0.509 RESID 71 (A): HA 3.573 3.573 3.835 -0.262 RESID 71 (A): C 179.966 179.966 179.771 0.195 RESID 71 (A): CA 55.038 55.038 55.096 -0.058 RESID 71 (A): CB 17.419 17.419 18.078 -0.659 RESID 71 (A): H 8.745 8.745 8.418 0.327 RESID 72 (R): N 118.463 118.463 117.412 1.051 RESID 72 (R): HA 4.121 4.121 3.968 0.153 RESID 72 (R): C 180.905 180.905 177.875 3.030 RESID 72 (R): CA 59.524 59.524 59.018 0.506 RESID 72 (R): CB 30.302 30.302 30.021 0.281 RESID 72 (R): H 7.862 7.862 7.624 0.238 RESID 73 (R): N 122.223 122.223 118.770 3.453 RESID 73 (R): HA 3.958 3.958 3.959 -0.001 RESID 73 (R): C 178.562 178.562 177.872 0.690 RESID 73 (R): CA 59.538 59.538 58.687 0.851 RESID 73 (R): CB 30.191 30.191 30.335 -0.144 RESID 73 (R): H 8.189 8.189 7.542 0.647 RESID 74 (Y): N 114.319 114.319 115.085 -0.766 RESID 74 (Y): HA 4.401 4.401 4.514 -0.113 RESID 74 (Y): C 174.321 174.321 175.291 -0.970 RESID 74 (Y): CA 59.784 59.784 58.371 1.413 RESID 74 (Y): CB 39.264 39.264 38.915 0.349 RESID 74 (Y): H 8.047 8.047 7.606 0.441 RESID 75 (R): N 119.572 119.572 116.487 3.085 RESID 75 (R): HA 3.869 3.869 3.917 -0.048 RESID 75 (R): C 175.880 175.880 174.841 1.039 RESID 75 (R): CA 56.840 56.840 56.683 0.157 RESID 75 (R): CB 26.508 26.508 27.019 -0.511 RESID 75 (R): H 7.865 7.865 7.580 0.285 RESID 76 (V): N 119.885 119.885 119.566 0.319 RESID 76 (V): HA 3.791 3.791 4.052 -0.261 RESID 76 (V): C 176.374 176.374 174.469 1.905 RESID 76 (V): CA 60.756 60.756 59.554 1.202 RESID 76 (V): CB 31.913 31.913 32.081 -0.168 RESID 76 (V): H 8.024 8.024 7.927 0.097 RESID 77 (P): HA 4.397 4.397 4.453 -0.056 RESID 77 (P): C 175.829 175.829 176.608 -0.779 RESID 77 (P): CA 63.462 63.462 62.515 0.947 RESID 77 (P): CB 31.757 31.757 32.484 -0.728 RESID 78 (G): N 105.453 105.453 106.771 -1.318 RESID 78 (G): C 171.794 171.794 174.287 -2.493 RESID 78 (G): CA 44.609 44.609 45.391 -0.782 RESID 78 (G): H 6.725 6.725 8.752 -2.027 RESID 79 (T): N 110.056 110.056 113.135 -3.079 RESID 79 (T): HA 4.886 4.886 4.499 0.387 RESID 79 (T): CA 57.957 57.957 60.636 -2.679 RESID 79 (T): CB 70.685 70.685 70.112 0.573 RESID 79 (T): H 8.771 8.771 7.611 1.160 RESID 80 (P): HA 5.079 5.079 4.731 0.348 RESID 80 (P): C 176.536 176.536 175.251 1.285 RESID 80 (P): CA 62.559 62.559 61.786 0.773 RESID 80 (P): CB 35.671 35.671 32.225 3.446 RESID 81 (T): N 116.755 116.755 121.059 -4.304 RESID 81 (T): HA 5.425 5.425 4.959 0.466 RESID 81 (T): C 171.960 171.960 173.353 -1.393 RESID 81 (T): CA 63.540 63.540 61.980 1.560 RESID 81 (T): CB 71.840 71.840 70.770 1.070 RESID 81 (T): H 8.176 8.176 8.001 0.175 RESID 82 (F): N 126.263 126.263 127.148 -0.885 RESID 82 (F): HA 5.636 5.636 5.120 0.516 RESID 82 (F): C 174.738 174.738 174.840 -0.102 RESID 82 (F): CA 55.770 55.770 56.198 -0.428 RESID 82 (F): CB 41.280 41.280 40.236 1.044 RESID 82 (F): H 9.540 9.540 9.474 0.066 RESID 83 (V): N 123.703 123.703 123.799 -0.096 RESID 83 (V): HA 4.541 4.541 4.679 -0.138 RESID 83 (V): C 174.159 174.159 174.821 -0.662 RESID 83 (V): CA 62.029 62.029 61.345 0.684 RESID 83 (V): CB 35.107 35.107 33.114 1.992 RESID 83 (V): H 9.208 9.208 8.899 0.309 RESID 84 (F): N 126.003 126.003 127.937 -1.934 RESID 84 (F): HA 5.810 5.810 5.495 0.315 RESID 84 (F): C 175.481 175.481 175.131 0.350 RESID 84 (F): CA 57.253 57.253 57.062 0.191 RESID 84 (F): CB 41.812 41.812 40.402 1.410 RESID 84 (F): H 8.878 8.878 8.888 -0.010 RESID 85 (L): N 123.597 123.597 123.532 0.065 RESID 85 (L): HA 5.894 5.894 5.697 0.197 RESID 85 (L): C 176.528 176.528 176.201 0.327 RESID 85 (L): CA 53.370 53.370 53.480 -0.110 RESID 85 (L): CB 48.199 48.199 44.968 3.232 RESID 85 (L): H 9.604 9.604 9.377 0.227 RESID 86 (V): N 118.274 118.274 123.470 -5.196 RESID 86 (V): HA 5.218 5.218 4.639 0.579 RESID 86 (V): CA 57.561 57.561 58.821 -1.260 RESID 86 (V): CB 35.493 35.493 33.435 2.058 RESID 86 (V): H 9.457 9.457 9.231 0.226 RESID 87 (P): HA 3.948 3.948 4.387 -0.439 RESID 87 (P): C 177.132 177.132 175.621 1.511 RESID 87 (P): CA 62.363 62.363 62.242 0.121 RESID 87 (P): CB 30.658 30.658 30.992 -0.334 RESID 88 (K): N 124.554 124.554 123.706 0.848 RESID 88 (K): HA 4.279 4.279 4.622 -0.343 RESID 88 (K): C 175.739 175.739 176.317 -0.578 RESID 88 (K): CA 55.650 55.650 54.653 0.997 RESID 88 (K): CB 34.698 34.698 33.513 1.185 RESID 88 (K): H 8.119 8.119 8.685 -0.566 RESID 89 (A): N 130.786 130.786 129.579 1.207 RESID 89 (A): HA 3.970 3.970 3.909 0.061 RESID 89 (A): C 176.947 176.947 177.433 -0.486 RESID 89 (A): CA 53.190 53.190 53.948 -0.758 RESID 89 (A): CB 17.379 17.379 17.470 -0.091 RESID 89 (A): H 9.128 9.128 8.980 0.148 RESID 90 (G): N 106.698 106.698 107.211 -0.513 RESID 90 (G): C 173.352 173.352 172.825 0.527 RESID 90 (G): CA 45.586 45.586 45.095 0.491 RESID 90 (G): H 8.393 8.393 8.412 -0.019 RESID 91 (A): N 125.038 125.038 122.454 2.584 RESID 91 (A): HA 4.577 4.577 4.674 -0.097 RESID 91 (A): C 175.940 175.940 174.768 1.172 RESID 91 (A): CA 50.462 50.462 50.825 -0.363 RESID 91 (A): CB 20.652 20.652 20.787 -0.135 RESID 91 (A): H 7.788 7.788 7.678 0.110 RESID 92 (W): N 120.760 120.760 119.412 1.348 RESID 92 (W): HA 5.140 5.140 5.223 -0.083 RESID 92 (W): C 175.960 175.960 176.578 -0.618 RESID 92 (W): CA 56.851 56.851 56.912 -0.061 RESID 92 (W): CB 32.673 32.673 31.628 1.045 RESID 92 (W): H 8.235 8.235 8.574 -0.339 RESID 93 (E): N 124.341 124.341 119.617 4.724 RESID 93 (E): HA 4.861 4.861 4.658 0.203 RESID 93 (E): C 175.515 175.515 174.616 0.899 RESID 93 (E): CA 54.779 54.779 54.821 -0.042 RESID 93 (E): CB 33.192 33.192 33.807 -0.615 RESID 93 (E): H 9.264 9.264 8.617 0.647 RESID 94 (E): N 126.987 126.987 126.484 0.503 RESID 94 (E): HA 5.197 5.197 4.756 0.441 RESID 94 (E): C 177.604 177.604 176.007 1.597 RESID 94 (E): CA 56.604 56.604 55.890 0.714 RESID 94 (E): CB 30.078 30.078 30.193 -0.115 RESID 94 (E): H 9.123 9.123 8.982 0.141 RESID 95 (V): N 122.004 122.004 127.644 -5.640 RESID 95 (V): HA 4.692 4.692 4.178 0.514 RESID 95 (V): C 175.719 175.719 175.097 0.622 RESID 95 (V): CA 61.335 61.335 61.876 -0.541 RESID 95 (V): CB 33.265 33.265 32.457 0.808 RESID 95 (V): H 9.099 9.099 8.861 0.238 RESID 96 (G): N 107.961 107.961 107.503 0.458 RESID 96 (G): C 171.052 171.052 171.678 -0.626 RESID 96 (G): CA 46.112 46.112 45.341 0.771 RESID 96 (G): H 7.754 7.754 7.481 0.273 RESID 97 (R): N 117.467 117.467 123.228 -5.761 RESID 97 (R): HA 5.677 5.677 5.451 0.226 RESID 97 (R): C 174.403 174.403 175.758 -1.355 RESID 97 (R): CA 55.626 55.626 55.304 0.322 RESID 97 (R): CB 34.313 34.313 32.736 1.577 RESID 97 (R): H 8.489 8.489 8.531 -0.042 RESID 98 (L): N 122.922 122.922 125.331 -2.409 RESID 98 (L): HA 4.925 4.925 4.952 -0.027 RESID 98 (L): C 174.871 174.871 175.068 -0.197 RESID 98 (L): CA 53.971 53.971 54.065 -0.093 RESID 98 (L): CB 46.542 46.542 46.129 0.413 RESID 98 (L): H 9.504 9.504 9.334 0.170 RESID 99 (F): N 124.212 124.212 122.525 1.687 RESID 99 (F): HA 5.648 5.648 5.756 -0.108 RESID 99 (F): CA 55.751 55.751 56.597 -0.846 RESID 99 (F): CB 41.232 41.232 42.781 -1.549 RESID 99 (F): H 9.146 9.146 8.812 0.334 RESID 100 (G): N 116.438 116.438 115.142 1.296 RESID 100 (G): C 173.343 173.343 172.709 0.634 RESID 100 (G): CA 43.436 43.436 44.538 -1.102 RESID 100 (G): H 8.464 8.464 7.671 0.793 RESID 101 (S): N 112.597 112.597 117.787 -5.190 RESID 101 (S): HA 4.616 4.616 4.491 0.125 RESID 101 (S): C 175.075 175.075 174.974 0.101 RESID 101 (S): CA 58.288 58.288 58.715 -0.427 RESID 101 (S): CB 64.305 64.305 63.691 0.615 RESID 101 (S): H 8.366 8.366 8.738 -0.372 RESID 102 (R): N 119.662 119.662 125.585 -5.923 RESID 102 (R): HA 4.931 4.931 4.802 0.129 RESID 102 (R): CA 52.820 52.820 52.753 0.067 RESID 102 (R): CB 31.442 31.442 29.565 1.877 RESID 102 (R): H 7.767 7.767 7.931 -0.164 RESID 103 (P): HA 4.551 4.551 4.443 0.108 RESID 103 (P): C 177.345 177.345 177.467 -0.122 RESID 103 (P): CA 62.076 62.076 62.595 -0.519 RESID 103 (P): CB 32.868 32.868 32.524 0.344 RESID 104 (R): N 121.205 121.205 123.428 -2.223 RESID 104 (R): HA 3.932 3.932 3.929 0.003 RESID 104 (R): C 177.368 177.368 178.220 -0.852 RESID 104 (R): CA 60.911 60.911 60.493 0.417 RESID 104 (R): CB 30.164 30.164 30.002 0.162 RESID 104 (R): H 8.986 8.986 8.827 0.159 RESID 105 (A): N 119.508 119.508 119.452 0.056 RESID 105 (A): HA 4.109 4.109 4.207 -0.098 RESID 105 (A): C 181.065 181.065 180.062 1.003 RESID 105 (A): CA 55.745 55.745 54.819 0.926 RESID 105 (A): CB 18.296 18.296 17.852 0.443 RESID 105 (A): H 9.033 9.033 8.563 0.470 RESID 106 (E): N 117.537 117.537 119.906 -2.369 RESID 106 (E): HA 4.129 4.129 4.159 -0.030 RESID 106 (E): C 178.041 178.041 178.585 -0.544 RESID 106 (E): CA 58.793 58.793 58.716 0.077 RESID 106 (E): CB 30.234 30.234 29.642 0.592 RESID 106 (E): H 7.201 7.201 7.689 -0.488 RESID 107 (F): N 120.721 120.721 121.723 -1.002 RESID 107 (F): HA 4.184 4.184 4.111 0.073 RESID 107 (F): C 177.235 177.235 177.418 -0.183 RESID 107 (F): CA 61.743 61.743 61.541 0.202 RESID 107 (F): CB 40.083 40.083 39.204 0.879 RESID 107 (F): H 8.555 8.555 8.903 -0.348 RESID 108 (L): N 117.219 117.219 119.427 -2.208 RESID 108 (L): HA 3.831 3.831 3.734 0.097 RESID 108 (L): C 178.406 178.406 178.605 -0.199 RESID 108 (L): CA 58.484 58.484 58.037 0.447 RESID 108 (L): CB 42.152 42.152 41.425 0.727 RESID 108 (L): H 8.364 8.364 8.881 -0.517 RESID 109 (K): N 118.680 118.680 120.057 -1.377 RESID 109 (K): HA 3.901 3.901 3.840 0.061 RESID 109 (K): C 179.696 179.696 178.654 1.042 RESID 109 (K): CA 60.182 60.182 59.740 0.442 RESID 109 (K): CB 32.266 32.266 32.129 0.137 RESID 109 (K): H 7.330 7.330 7.655 -0.325 RESID 110 (E): N 119.802 119.802 118.984 0.818 RESID 110 (E): HA 3.961 3.961 3.920 0.041 RESID 110 (E): C 179.903 179.903 178.687 1.216 RESID 110 (E): CA 59.124 59.124 58.612 0.512 RESID 110 (E): CB 28.772 28.772 29.039 -0.267 RESID 110 (E): H 8.077 8.077 7.640 0.437 RESID 111 (L): N 120.129 120.129 120.925 -0.796 RESID 111 (L): HA 3.532 3.532 3.560 -0.028 RESID 111 (L): C 179.792 179.792 178.459 1.333 RESID 111 (L): CA 57.434 57.434 57.162 0.272 RESID 111 (L): CB 42.728 42.728 41.393 1.335 RESID 111 (L): H 8.341 8.341 8.263 0.078 RESID 112 (R): N 118.350 118.350 119.503 -1.153 RESID 112 (R): HA 3.896 3.896 3.949 -0.053 RESID 112 (R): C 179.446 179.446 179.020 0.426 RESID 112 (R): CA 60.323 60.323 58.570 1.753 RESID 112 (R): CB 29.878 29.878 29.441 0.437 RESID 112 (R): H 8.166 8.166 8.349 -0.183 RESID 113 (Q): N 118.358 118.358 119.508 -1.150 RESID 113 (Q): HA 4.093 4.093 3.972 0.121 RESID 113 (Q): C 179.137 179.137 178.106 1.031 RESID 113 (Q): CA 58.831 58.831 59.078 -0.247 RESID 113 (Q): CB 28.470 28.470 28.757 -0.287 RESID 113 (Q): H 7.842 7.842 7.678 0.164 RESID 114 (V): N 120.174 120.174 118.983 1.191 RESID 114 (V): HA 3.651 3.651 3.605 0.046 RESID 114 (V): C 177.853 177.853 178.077 -0.224 RESID 114 (V): CA 66.063 66.063 66.227 -0.163 RESID 114 (V): CB 31.239 31.239 30.708 0.531 RESID 114 (V): H 7.947 7.947 8.310 -0.363 RESID 115 (C): N 117.549 117.549 115.038 2.511 RESID 115 (C): HA 4.080 4.080 4.551 -0.471 RESID 115 (C): C 177.204 177.204 176.408 0.796 RESID 115 (C): CA 63.574 63.574 61.142 2.432 RESID 115 (C): CB 26.757 26.757 26.615 0.142 RESID 115 (C): H 7.801 7.801 8.405 -0.604 RESID 116 (V): N 119.053 119.053 120.574 -1.521 RESID 116 (V): HA 3.853 3.853 3.928 -0.075 RESID 116 (V): C 178.840 178.840 178.246 0.594 RESID 116 (V): CA 65.442 65.442 65.097 0.344 RESID 116 (V): CB 31.908 31.908 31.482 0.426 RESID 116 (V): H 7.465 7.465 7.560 -0.095 RESID 117 (K): N 121.003 121.003 119.723 1.280 RESID 117 (K): HA 4.176 4.176 4.065 0.111 RESID 117 (K): C 178.689 178.689 177.933 0.756 RESID 117 (K): CA 58.555 58.555 58.101 0.454 RESID 117 (K): CB 32.718 32.718 31.585 1.133 RESID 117 (K): H 7.915 7.915 7.657 0.258 RESID 118 (G): N 106.132 106.132 104.108 2.024 RESID 118 (G): C 174.909 174.909 174.400 0.509 RESID 118 (G): CA 45.964 45.964 46.007 -0.043 RESID 118 (G): H 8.472 8.472 7.563 0.909 RESID 119 (G): N 107.977 107.977 107.897 0.080 RESID 119 (G): C 174.631 174.631 174.286 0.345 RESID 119 (G): CA 45.966 45.966 45.015 0.951 RESID 119 (G): H 7.791 7.791 7.647 0.144 RESID 120 (A): N 123.981 123.981 124.689 -0.708 RESID 120 (A): HA 4.413 4.413 4.582 -0.169 RESID 120 (A): C 178.143 178.143 177.643 0.500 RESID 120 (A): CA 52.816 52.816 50.986 1.830 RESID 120 (A): CB 19.102 19.102 17.155 1.947 RESID 120 (A): H 8.171 8.171 7.920 0.251 RESID 121 (C): N 117.342 117.342 120.858 -3.516 RESID 121 (C): HA 4.510 4.510 4.201 0.309 RESID 121 (C): C 175.318 175.318 175.539 -0.221 RESID 121 (C): CA 58.974 58.974 60.165 -1.191 RESID 121 (C): CB 28.109 28.109 28.071 0.038 RESID 121 (C): H 8.200 8.200 8.063 0.137 RESID 122 (G): N 110.351 110.351 105.988 4.363 RESID 122 (G): C 174.299 174.299 174.825 -0.526 RESID 122 (G): CA 45.525 45.525 44.855 0.670 RESID 122 (G): H 8.367 8.367 8.377 -0.010 RESID 123 (E): N 120.589 120.589 117.622 2.967 RESID 123 (E): HA 4.307 4.307 3.810 0.497 RESID 123 (E): C 177.296 177.296 176.289 1.007 RESID 123 (E): CA 56.830 56.830 57.918 -1.088 RESID 123 (E): CB 30.461 30.461 28.623 1.838 RESID 123 (E): H 8.280 8.280 8.630 -0.350 RESID 124 (G): N 109.521 109.521 107.201 2.320 RESID 124 (G): C 174.189 174.189 174.671 -0.482 RESID 124 (G): CA 45.540 45.540 45.902 -0.362 RESID 124 (G): H 8.465 8.465 8.273 0.192 RESID 125 (H): N 118.418 118.418 114.089 4.329 RESID 125 (H): CA 55.971 55.971 54.458 1.513 RESID 125 (H): CB 30.073 30.073 30.016 0.057 RESID 125 (H): H 8.244 8.244 7.390 0.854 N HA C CA CB H RESID 3 (L): ----- -0.535 0.476 1.258 -2.605 ----- RESID 4 (R): 4.617 -0.059 -1.043 0.471 2.466 0.215 RESID 5 (W): -2.829 -0.100 -0.005 -0.884 1.103 0.023 RESID 6 (Y): -3.148 0.019 ----- 1.214 0.672 -0.367 RESID 7 (P): ----- 0.371 0.430 -0.279 0.270 ----- RESID 8 (Y): -0.429 -0.019 ----- -0.264 0.765 0.214 RESID 9 (P): ----- -0.109 1.779 0.292 -0.655 ----- RESID 10 (E): -0.793 0.070 -0.463 -1.126 1.274 -1.546 RESID 11 (A): -0.556 -0.295 -0.548 -0.808 0.553 -0.168 RESID 12 (L): -3.581 -0.319 0.259 0.349 -0.684 -0.236 RESID 13 (A): -2.158 -0.030 1.788 0.214 -0.194 -0.823 RESID 14 (L): -0.075 0.317 0.643 0.336 2.285 -0.340 RESID 15 (A): 1.407 -0.071 1.094 1.157 1.173 0.460 RESID 16 (Q): -3.365 -0.007 0.228 0.238 0.139 0.096 RESID 17 (A): -0.336 -0.182 1.254 0.683 -0.541 -0.521 RESID 18 (H): -3.063 0.160 -0.392 0.517 0.484 0.277 RESID 19 (G): 3.352 ----- 0.749 1.920 ----- -0.187 RESID 20 (R): -0.625 0.115 -0.903 0.708 1.911 0.053 RESID 21 (M): -2.475 0.195 0.563 0.844 0.487 -1.491 RESID 22 (V): -0.968 0.711 1.826 -1.361 2.773 -0.042 RESID 23 (M): -2.303 0.243 -0.119 0.073 2.619 -0.473 RESID 24 (V): -0.085 0.346 0.207 -0.211 1.446 0.865 RESID 25 (Y): -1.035 0.269 -0.577 -2.797 0.006 0.086 RESID 26 (F): -0.801 0.246 -1.012 -0.178 0.827 0.135 RESID 27 (H): -2.090 -0.096 -0.903 0.520 1.929 -1.016 RESID 28 (S): -1.999 -0.447 2.493 0.957 0.007 -0.992 RESID 29 (E): 5.422 -0.159 -0.273 1.276 0.316 0.884 RESID 30 (H): -2.174 0.161 -2.107 -2.600 -0.621 0.438 RESID 31 (C): 2.991 0.041 2.074 1.211 2.858 -0.507 RESID 32 (P): ----- -0.196 3.822 0.973 1.196 ----- RESID 33 (Y): 5.633 0.100 2.412 -0.114 -1.458 1.168 RESID 34 (C): 10.088 0.025 0.373 3.749 0.698 1.702 RESID 35 (Q): -2.543 0.231 ----- 0.400 0.283 -0.850 RESID 36 (Q): ----- 0.079 0.481 0.972 0.477 ----- RESID 37 (M): -1.537 0.251 1.768 -1.687 -2.551 0.471 RESID 38 (N): 4.323 -0.069 0.111 -0.256 -1.203 0.460 RESID 39 (T): -1.539 0.025 0.896 0.057 0.842 0.602 RESID 40 (F): -1.112 0.323 -1.173 -1.023 1.692 0.991 RESID 41 (V): -1.345 0.530 -0.841 -0.145 2.143 -0.005 RESID 42 (L): -0.650 -0.124 -2.078 0.620 -1.401 0.598 RESID 43 (S): -8.013 -0.003 0.543 -0.852 1.404 -0.618 RESID 44 (D): 2.840 0.163 0.280 -0.718 1.423 0.065 RESID 45 (P): ----- 0.150 0.549 0.383 0.351 ----- RESID 46 (G): 1.494 ----- 0.570 0.218 ----- -0.061 RESID 47 (V): 1.784 -0.040 -0.445 -0.277 0.824 -0.438 RESID 48 (S): -1.890 -0.119 0.115 1.049 0.214 0.271 RESID 49 (R): -2.474 0.061 0.597 0.710 0.579 0.419 RESID 50 (L): 2.125 0.361 1.025 0.541 -0.020 -0.280 RESID 51 (L): 0.399 0.236 0.116 0.628 0.564 0.830 RESID 52 (E): -1.927 0.209 0.196 -0.225 0.910 0.035 RESID 53 (A): -0.804 0.263 1.900 -0.164 0.908 0.084 RESID 54 (R): -1.130 0.176 1.019 -0.191 2.721 -0.046 RESID 55 (F): -3.805 0.273 ----- -0.050 0.896 -0.079 RESID 56 (V): -2.512 -0.036 0.383 1.935 1.912 -0.571 RESID 57 (V): -2.832 0.650 -0.135 0.539 2.125 1.341 RESID 58 (A): -3.321 -0.081 -1.651 -1.071 1.190 -0.212 RESID 59 (S): -4.977 -0.288 -0.144 -2.242 0.600 -0.187 RESID 60 (V): 2.248 -0.442 -1.609 0.441 -0.721 -0.137 RESID 61 (S): -3.076 -0.019 3.122 -1.504 -0.408 -0.526 RESID 62 (V): -0.527 -0.001 -1.384 -0.657 -1.225 0.080 RESID 63 (D): 2.689 0.043 0.000 0.382 -0.511 -0.124 RESID 64 (T): -0.860 0.158 -0.712 -0.319 -0.853 0.273 RESID 65 (P): ----- -0.156 1.807 0.123 0.228 ----- RESID 66 (E): 0.674 0.039 0.985 0.386 1.062 0.428 RESID 67 (G): 2.505 ----- 0.175 0.511 ----- 0.121 RESID 68 (Q): 0.828 0.072 0.964 0.330 -0.702 -0.236 RESID 69 (E): -0.587 0.088 0.667 0.557 -0.302 -0.486 RESID 70 (L): 0.550 0.047 0.481 0.585 1.065 0.053 RESID 71 (A): 0.509 -0.262 0.195 -0.058 -0.659 0.327 RESID 72 (R): 1.051 0.153 3.030 0.506 0.281 0.238 RESID 73 (R): 3.453 -0.001 0.690 0.851 -0.144 0.647 RESID 74 (Y): -0.766 -0.113 -0.970 1.413 0.349 0.441 RESID 75 (R): 3.085 -0.048 1.039 0.157 -0.511 0.285 RESID 76 (V): 0.319 -0.261 1.905 1.202 -0.168 0.097 RESID 77 (P): ----- -0.056 -0.779 0.947 -0.728 ----- RESID 78 (G): -1.318 ----- -2.493 -0.782 ----- -2.027 RESID 79 (T): -3.079 0.387 ----- -2.679 0.573 1.160 RESID 80 (P): ----- 0.348 1.285 0.773 3.446 ----- RESID 81 (T): -4.304 0.466 -1.393 1.560 1.070 0.175 RESID 82 (F): -0.885 0.516 -0.102 -0.428 1.044 0.066 RESID 83 (V): -0.096 -0.138 -0.662 0.684 1.992 0.309 RESID 84 (F): -1.934 0.315 0.350 0.191 1.410 -0.010 RESID 85 (L): 0.065 0.197 0.327 -0.110 3.232 0.227 RESID 86 (V): -5.196 0.579 ----- -1.260 2.058 0.226 RESID 87 (P): ----- -0.439 1.511 0.121 -0.334 ----- RESID 88 (K): 0.848 -0.343 -0.578 0.997 1.185 -0.566 RESID 89 (A): 1.207 0.061 -0.486 -0.758 -0.091 0.148 RESID 90 (G): -0.513 ----- 0.527 0.491 ----- -0.019 RESID 91 (A): 2.584 -0.097 1.172 -0.363 -0.135 0.110 RESID 92 (W): 1.348 -0.083 -0.618 -0.061 1.045 -0.339 RESID 93 (E): 4.724 0.203 0.899 -0.042 -0.615 0.647 RESID 94 (E): 0.503 0.441 1.597 0.714 -0.115 0.141 RESID 95 (V): -5.640 0.514 0.622 -0.541 0.808 0.238 RESID 96 (G): 0.458 ----- -0.626 0.771 ----- 0.273 RESID 97 (R): -5.761 0.226 -1.355 0.322 1.577 -0.042 RESID 98 (L): -2.409 -0.027 -0.197 -0.093 0.413 0.170 RESID 99 (F): 1.687 -0.108 ----- -0.846 -1.549 0.334 RESID 100 (G): 1.296 ----- 0.634 -1.102 ----- 0.793 RESID 101 (S): -5.190 0.125 0.101 -0.427 0.615 -0.372 RESID 102 (R): -5.923 0.129 ----- 0.067 1.877 -0.164 RESID 103 (P): ----- 0.108 -0.122 -0.519 0.344 ----- RESID 104 (R): -2.223 0.003 -0.852 0.417 0.162 0.159 RESID 105 (A): 0.056 -0.098 1.003 0.926 0.443 0.470 RESID 106 (E): -2.369 -0.030 -0.544 0.077 0.592 -0.488 RESID 107 (F): -1.002 0.073 -0.183 0.202 0.879 -0.348 RESID 108 (L): -2.208 0.097 -0.199 0.447 0.727 -0.517 RESID 109 (K): -1.377 0.061 1.042 0.442 0.137 -0.325 RESID 110 (E): 0.818 0.041 1.216 0.512 -0.267 0.437 RESID 111 (L): -0.796 -0.028 1.333 0.272 1.335 0.078 RESID 112 (R): -1.153 -0.053 0.426 1.753 0.437 -0.183 RESID 113 (Q): -1.150 0.121 1.031 -0.247 -0.287 0.164 RESID 114 (V): 1.191 0.046 -0.224 -0.163 0.531 -0.363 RESID 115 (C): 2.511 -0.471 0.796 2.432 0.142 -0.604 RESID 116 (V): -1.521 -0.075 0.594 0.344 0.426 -0.095 RESID 117 (K): 1.280 0.111 0.756 0.454 1.133 0.258 RESID 118 (G): 2.024 ----- 0.509 -0.043 ----- 0.909 RESID 119 (G): 0.080 ----- 0.345 0.951 ----- 0.144 RESID 120 (A): -0.708 -0.169 0.500 1.830 1.947 0.251 RESID 121 (C): -3.516 0.309 -0.221 -1.191 0.038 0.137 RESID 122 (G): 4.363 ----- -0.526 0.670 ----- -0.010 RESID 123 (E): 2.967 0.497 1.007 -1.088 1.838 -0.350 RESID 124 (G): 2.320 ----- -0.482 -0.362 ----- 0.192 RESID 125 (H): 4.329 ----- ----- 1.513 0.057 0.854 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 112 Average Difference: 0.378 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 134 Average Difference: -0.066 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 114 Average Difference: -0.312 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 124 Average Difference: -0.154 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 113 Average Difference: -0.560 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 112 Average Difference: -0.040 +/- 0.556 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.502 -0.452 RESID 2 (S): CA 57.351 57.351 58.209 -0.858 RESID 2 (S): CB 63.259 63.259 62.343 0.916 RESID 3 (L): HA 4.302 4.302 4.533 -0.231 RESID 3 (L): C 175.706 175.706 176.941 -1.235 RESID 3 (L): CA 55.286 55.286 55.690 -0.404 RESID 3 (L): CB 42.920 42.920 42.769 0.151 RESID 4 (R): N 127.222 127.222 126.348 0.874 RESID 4 (R): HA 4.318 4.318 4.307 0.011 RESID 4 (R): C 173.862 173.862 175.014 -1.152 RESID 4 (R): CA 54.980 54.980 55.388 -0.408 RESID 4 (R): CB 31.326 31.326 29.250 2.076 RESID 4 (R): H 8.502 8.502 8.339 0.163 RESID 5 (W): N 123.052 123.052 125.683 -2.631 RESID 5 (W): HA 5.000 5.000 5.384 -0.384 RESID 5 (W): C 176.309 176.309 176.273 0.036 RESID 5 (W): CA 54.681 54.681 55.791 -1.110 RESID 5 (W): CB 30.890 30.890 30.645 0.245 RESID 5 (W): H 8.184 8.184 8.105 0.079 RESID 6 (Y): N 120.957 120.957 122.574 -1.617 RESID 6 (Y): HA 4.979 4.979 4.979 0.000 RESID 6 (Y): CA 57.184 57.184 55.864 1.320 RESID 6 (Y): CB 41.337 41.337 41.335 0.002 RESID 6 (Y): H 8.818 8.818 9.244 -0.426 RESID 7 (P): HA 4.910 4.910 4.787 0.123 RESID 7 (P): C 177.869 177.869 177.527 0.342 RESID 7 (P): CA 62.578 62.578 62.566 0.012 RESID 7 (P): CB 32.945 32.945 32.689 0.256 RESID 8 (Y): N 122.256 122.256 123.469 -1.213 RESID 8 (Y): HA 4.043 4.043 4.037 0.006 RESID 8 (Y): CA 64.075 64.075 64.365 -0.290 RESID 8 (Y): CB 36.854 36.854 36.066 0.788 RESID 8 (Y): H 9.408 9.408 9.192 0.216 RESID 9 (P): HA 4.042 4.042 4.133 -0.091 RESID 9 (P): C 180.472 180.472 178.913 1.559 RESID 9 (P): CA 66.386 66.386 66.132 0.254 RESID 9 (P): CB 30.526 30.526 31.182 -0.656 RESID 10 (E): N 118.047 118.047 118.290 -0.243 RESID 10 (E): HA 4.054 4.054 3.991 0.063 RESID 10 (E): C 178.293 178.293 178.593 -0.300 RESID 10 (E): CA 59.030 59.030 59.449 -0.419 RESID 10 (E): CB 30.309 30.309 29.277 1.032 RESID 10 (E): H 7.093 7.093 8.583 -1.490 RESID 11 (A): N 121.740 121.740 123.438 -1.698 RESID 11 (A): HA 3.621 3.621 3.894 -0.273 RESID 11 (A): C 178.890 178.890 179.273 -0.383 RESID 11 (A): CA 54.519 54.519 55.507 -0.988 RESID 11 (A): CB 19.045 19.045 18.332 0.713 RESID 11 (A): H 8.447 8.447 8.649 -0.202 RESID 12 (L): N 115.622 115.622 118.415 -2.793 RESID 12 (L): HA 3.451 3.451 3.602 -0.151 RESID 12 (L): C 179.331 179.331 179.280 0.051 RESID 12 (L): CA 58.523 58.523 57.221 1.302 RESID 12 (L): CB 40.445 40.445 40.129 0.316 RESID 12 (L): H 7.354 7.354 7.555 -0.201 RESID 13 (A): N 120.240 120.240 122.490 -2.250 RESID 13 (A): HA 4.175 4.175 4.184 -0.009 RESID 13 (A): C 181.630 181.630 179.999 1.631 RESID 13 (A): CA 55.325 55.325 55.095 0.230 RESID 13 (A): CB 18.155 18.155 18.397 -0.242 RESID 13 (A): H 7.201 7.201 7.608 -0.407 RESID 14 (L): N 120.757 120.757 120.854 -0.097 RESID 14 (L): HA 4.087 4.087 3.830 0.257 RESID 14 (L): C 179.635 179.635 179.060 0.575 RESID 14 (L): CA 57.688 57.688 57.404 0.284 RESID 14 (L): CB 42.792 42.792 40.507 2.285 RESID 14 (L): H 8.202 8.202 8.544 -0.342 RESID 15 (A): N 121.483 121.483 119.897 1.586 RESID 15 (A): HA 3.874 3.874 3.949 -0.075 RESID 15 (A): C 180.839 180.839 179.923 0.916 RESID 15 (A): CA 56.248 56.248 55.213 1.035 RESID 15 (A): CB 19.636 19.636 18.391 1.245 RESID 15 (A): H 8.594 8.594 8.202 0.392 RESID 16 (Q): N 117.131 117.131 120.637 -3.506 RESID 16 (Q): HA 3.969 3.969 4.100 -0.131 RESID 16 (Q): C 178.701 178.701 178.523 0.178 RESID 16 (Q): CA 59.153 59.153 58.452 0.701 RESID 16 (Q): CB 28.879 28.879 28.554 0.325 RESID 16 (Q): H 8.609 8.609 8.325 0.284 RESID 17 (A): N 120.088 120.088 120.527 -0.439 RESID 17 (A): HA 4.119 4.119 4.328 -0.209 RESID 17 (A): C 179.305 179.305 178.536 0.769 RESID 17 (A): CA 54.619 54.619 54.055 0.564 RESID 17 (A): CB 18.263 18.263 18.909 -0.646 RESID 17 (A): H 7.635 7.635 8.203 -0.568 RESID 18 (H): N 111.636 111.636 114.181 -2.545 RESID 18 (H): HA 4.812 4.812 4.679 0.133 RESID 18 (H): C 175.021 175.021 175.422 -0.401 RESID 18 (H): CA 55.537 55.537 55.175 0.362 RESID 18 (H): CB 31.211 31.211 30.869 0.342 RESID 18 (H): H 7.728 7.728 7.684 0.044 RESID 19 (G): N 111.899 111.899 108.437 3.462 RESID 19 (G): C 175.071 175.071 174.388 0.683 RESID 19 (G): CA 47.655 47.655 45.771 1.884 RESID 19 (G): H 7.886 7.886 8.045 -0.159 RESID 20 (R): N 118.442 118.442 118.734 -0.292 RESID 20 (R): HA 4.611 4.611 4.577 0.034 RESID 20 (R): C 174.586 174.586 175.061 -0.475 RESID 20 (R): CA 54.512 54.512 53.701 0.811 RESID 20 (R): CB 34.275 34.275 32.467 1.808 RESID 20 (R): H 8.239 8.239 8.152 0.087 RESID 21 (M): N 115.457 115.457 117.802 -2.345 RESID 21 (M): HA 4.870 4.870 4.593 0.277 RESID 21 (M): C 175.707 175.707 175.084 0.623 RESID 21 (M): CA 56.111 56.111 54.039 2.072 RESID 21 (M): CB 35.717 35.717 34.607 1.110 RESID 21 (M): H 7.193 7.193 8.538 -1.345 RESID 22 (V): N 119.607 119.607 120.307 -0.700 RESID 22 (V): HA 5.310 5.310 4.577 0.733 RESID 22 (V): C 176.506 176.506 174.777 1.729 RESID 22 (V): CA 60.429 60.429 61.298 -0.869 RESID 22 (V): CB 35.658 35.658 32.432 3.226 RESID 22 (V): H 9.034 9.034 8.874 0.160 RESID 23 (M): N 126.309 126.309 129.408 -3.099 RESID 23 (M): HA 4.878 4.878 4.687 0.191 RESID 23 (M): C 173.960 173.960 173.654 0.306 RESID 23 (M): CA 54.184 54.184 53.003 1.181 RESID 23 (M): CB 36.920 36.920 34.017 2.903 RESID 23 (M): H 8.704 8.704 9.172 -0.468 RESID 24 (V): N 128.959 128.959 129.326 -0.367 RESID 24 (V): HA 4.338 4.338 4.097 0.241 RESID 24 (V): C 174.245 174.245 173.791 0.454 RESID 24 (V): CA 61.753 61.753 61.583 0.170 RESID 24 (V): CB 31.821 31.821 30.637 1.184 RESID 24 (V): H 9.908 9.908 9.057 0.851 RESID 25 (Y): N 129.726 129.726 130.894 -1.168 RESID 25 (Y): HA 5.227 5.227 5.163 0.064 RESID 25 (Y): C 173.393 173.393 173.701 -0.308 RESID 25 (Y): CA 53.083 53.083 55.459 -2.377 RESID 25 (Y): CB 39.518 39.518 39.775 -0.257 RESID 25 (Y): H 9.031 9.031 8.754 0.277 RESID 26 (F): N 126.719 126.719 127.371 -0.652 RESID 26 (F): HA 5.095 5.095 4.576 0.519 RESID 26 (F): C 174.151 174.151 174.618 -0.467 RESID 26 (F): CA 57.438 57.438 56.958 0.480 RESID 26 (F): CB 39.624 39.624 38.529 1.095 RESID 26 (F): H 9.162 9.162 8.963 0.199 RESID 27 (H): N 118.311 118.311 120.119 -1.808 RESID 27 (H): HA 5.162 5.162 5.187 -0.025 RESID 27 (H): C 173.044 173.044 174.089 -1.045 RESID 27 (H): CA 53.460 53.460 53.243 0.216 RESID 27 (H): CB 35.088 35.088 32.114 2.974 RESID 27 (H): H 8.168 8.168 8.823 -0.655 RESID 28 (S): N 112.150 112.150 116.809 -4.659 RESID 28 (S): HA 4.790 4.790 5.195 -0.405 RESID 28 (S): C 176.815 176.815 175.976 0.839 RESID 28 (S): CA 56.260 56.260 55.180 1.080 RESID 28 (S): CB 65.470 65.470 64.961 0.509 RESID 28 (S): H 7.545 7.545 8.262 -0.717 RESID 29 (E): N 130.603 130.603 128.361 2.242 RESID 29 (E): HA 4.100 4.100 4.066 0.034 RESID 29 (E): C 176.980 176.980 176.184 0.796 RESID 29 (E): CA 58.670 58.670 58.155 0.515 RESID 29 (E): CB 29.639 29.639 29.622 0.017 RESID 29 (E): H 9.681 9.681 9.749 -0.068 RESID 30 (H): N 114.752 114.752 115.603 -0.851 RESID 30 (H): HA 4.694 4.694 4.730 -0.036 RESID 30 (H): C 173.679 173.679 175.082 -1.403 RESID 30 (H): CA 54.393 54.393 54.952 -0.558 RESID 30 (H): CB 29.372 29.372 29.514 -0.142 RESID 30 (H): H 8.226 8.226 7.821 0.405 RESID 31 (C): N 124.685 124.685 122.967 1.718 RESID 31 (C): HA 4.946 4.946 4.586 0.360 RESID 31 (C): C 175.771 175.771 174.717 1.054 RESID 31 (C): CA 56.116 56.116 56.687 -0.571 RESID 31 (C): CB 31.415 31.415 28.825 2.590 RESID 31 (C): H 7.091 7.091 7.575 -0.484 RESID 32 (P): HA 4.334 4.334 4.227 0.107 RESID 32 (P): C 179.352 179.352 177.706 1.646 RESID 32 (P): CA 64.193 64.193 65.109 -0.916 RESID 32 (P): CB 32.072 32.072 31.855 0.217 RESID 33 (Y): N 125.092 125.092 115.171 9.921 RESID 33 (Y): HA 4.495 4.495 4.583 -0.088 RESID 33 (Y): C 179.457 179.457 177.852 1.605 RESID 33 (Y): CA 60.880 60.880 59.635 1.245 RESID 33 (Y): CB 38.345 38.345 38.333 0.012 RESID 33 (Y): H 8.621 8.621 8.489 0.132 RESID 34 (C): N 127.272 127.272 119.323 7.949 RESID 34 (C): HA 4.335 4.335 4.203 0.132 RESID 34 (C): C 176.672 176.672 175.928 0.744 RESID 34 (C): CA 64.159 64.159 61.619 2.540 RESID 34 (C): CB 28.877 28.877 27.201 1.676 RESID 34 (C): H 9.440 9.440 8.407 1.033 RESID 35 (Q): N 118.373 118.373 119.932 -1.559 RESID 35 (Q): HA 4.059 4.059 3.920 0.139 RESID 35 (Q): CA 59.374 59.374 58.897 0.477 RESID 35 (Q): CB 27.576 27.576 27.089 0.487 RESID 35 (Q): H 7.866 7.866 8.532 -0.666 RESID 36 (Q): HA 4.246 4.246 4.219 0.027 RESID 36 (Q): C 178.881 178.881 178.171 0.710 RESID 36 (Q): CA 59.626 59.626 58.627 1.000 RESID 36 (Q): CB 28.605 28.605 28.628 -0.023 RESID 37 (M): N 117.759 117.759 119.949 -2.190 RESID 37 (M): HA 4.488 4.488 4.111 0.377 RESID 37 (M): C 179.838 179.838 178.237 1.601 RESID 37 (M): CA 57.229 57.229 59.211 -1.982 RESID 37 (M): CB 29.983 29.983 32.617 -2.634 RESID 37 (M): H 8.125 8.125 7.696 0.429 RESID 38 (N): N 122.249 122.249 117.427 4.822 RESID 38 (N): HA 4.362 4.362 4.333 0.029 RESID 38 (N): C 177.355 177.355 177.093 0.262 RESID 38 (N): CA 56.435 56.435 57.034 -0.599 RESID 38 (N): CB 37.512 37.512 38.719 -1.207 RESID 38 (N): H 9.245 9.245 8.902 0.343 RESID 39 (T): N 113.554 113.554 114.798 -1.244 RESID 39 (T): HA 3.853 3.853 3.916 -0.063 RESID 39 (T): C 176.277 176.277 175.429 0.848 RESID 39 (T): CA 65.843 65.843 66.059 -0.216 RESID 39 (T): CB 69.595 69.595 68.736 0.859 RESID 39 (T): H 8.034 8.034 7.508 0.526 RESID 40 (F): N 116.394 116.394 118.118 -1.724 RESID 40 (F): HA 4.820 4.820 4.481 0.339 RESID 40 (F): C 176.255 176.255 177.198 -0.943 RESID 40 (F): CA 59.715 59.715 61.207 -1.492 RESID 40 (F): CB 40.885 40.885 39.041 1.844 RESID 40 (F): H 8.309 8.309 8.016 0.293 RESID 41 (V): N 117.246 117.246 118.936 -1.690 RESID 41 (V): HA 4.306 4.306 3.676 0.630 RESID 41 (V): C 176.704 176.704 177.834 -1.130 RESID 41 (V): CA 65.839 65.839 66.098 -0.259 RESID 41 (V): CB 33.639 33.639 31.596 2.043 RESID 41 (V): H 7.678 7.678 7.531 0.147 RESID 42 (L): N 117.179 117.179 116.594 0.585 RESID 42 (L): HA 3.948 3.948 4.021 -0.073 RESID 42 (L): C 175.837 175.837 177.945 -2.108 RESID 42 (L): CA 57.296 57.296 55.965 1.331 RESID 42 (L): CB 41.115 41.115 42.244 -1.129 RESID 42 (L): H 8.882 8.882 8.476 0.406 RESID 43 (S): N 105.494 105.494 111.884 -6.390 RESID 43 (S): HA 4.408 4.408 4.360 0.048 RESID 43 (S): C 175.397 175.397 174.025 1.372 RESID 43 (S): CA 57.144 57.144 59.573 -2.429 RESID 43 (S): CB 64.117 64.117 63.578 0.539 RESID 43 (S): H 6.785 6.785 7.347 -0.562 RESID 44 (D): N 126.617 126.617 123.759 2.858 RESID 44 (D): HA 4.811 4.811 4.580 0.232 RESID 44 (D): C 175.644 175.644 176.066 -0.422 RESID 44 (D): CA 52.673 52.673 53.489 -0.816 RESID 44 (D): CB 43.673 43.673 42.360 1.313 RESID 44 (D): H 7.443 7.443 7.397 0.046 RESID 45 (P): HA 4.352 4.352 4.367 -0.015 RESID 45 (P): C 178.792 178.792 178.731 0.061 RESID 45 (P): CA 65.759 65.759 65.581 0.179 RESID 45 (P): CB 32.339 32.339 31.972 0.367 RESID 46 (G): N 107.270 107.270 106.548 0.722 RESID 46 (G): C 176.799 176.799 176.504 0.295 RESID 46 (G): CA 47.028 47.028 46.612 0.416 RESID 46 (G): H 8.161 8.161 8.651 -0.490 RESID 47 (V): N 124.473 124.473 122.046 2.427 RESID 47 (V): HA 3.595 3.595 3.545 0.050 RESID 47 (V): C 177.886 177.886 177.930 -0.044 RESID 47 (V): CA 66.500 66.500 66.725 -0.225 RESID 47 (V): CB 32.425 32.425 31.729 0.696 RESID 47 (V): H 8.344 8.344 8.652 -0.308 RESID 48 (S): N 113.807 113.807 115.078 -1.271 RESID 48 (S): HA 4.053 4.053 4.088 -0.035 RESID 48 (S): C 176.889 176.889 176.150 0.739 RESID 48 (S): CA 62.777 62.777 61.564 1.213 RESID 48 (S): CB 62.884 62.884 62.881 0.003 RESID 48 (S): H 9.023 9.023 8.733 0.290 RESID 49 (R): N 119.875 119.875 120.947 -1.072 RESID 49 (R): HA 4.164 4.164 4.107 0.057 RESID 49 (R): C 179.398 179.398 178.715 0.683 RESID 49 (R): CA 59.558 59.558 59.375 0.183 RESID 49 (R): CB 30.247 30.247 29.944 0.303 RESID 49 (R): H 8.081 8.081 7.673 0.408 RESID 50 (L): N 121.717 121.717 119.875 1.842 RESID 50 (L): HA 4.379 4.379 4.027 0.352 RESID 50 (L): C 179.482 179.482 179.379 0.103 RESID 50 (L): CA 58.206 58.206 57.538 0.668 RESID 50 (L): CB 41.835 41.835 41.687 0.148 RESID 50 (L): H 7.291 7.291 7.594 -0.303 RESID 51 (L): N 118.677 118.677 119.534 -0.857 RESID 51 (L): HA 4.290 4.290 3.884 0.406 RESID 51 (L): C 179.233 179.233 179.254 -0.021 RESID 51 (L): CA 58.343 58.343 57.495 0.848 RESID 51 (L): CB 42.386 42.386 40.196 2.190 RESID 51 (L): H 8.358 8.358 7.656 0.702 RESID 52 (E): N 116.437 116.437 118.389 -1.952 RESID 52 (E): HA 4.168 4.168 3.971 0.197 RESID 52 (E): C 178.898 178.898 178.925 -0.027 RESID 52 (E): CA 58.993 58.993 59.127 -0.134 RESID 52 (E): CB 30.205 30.205 29.271 0.934 RESID 52 (E): H 8.715 8.715 8.659 0.056 RESID 53 (A): N 119.092 119.092 120.393 -1.301 RESID 53 (A): HA 4.427 4.427 4.167 0.260 RESID 53 (A): C 180.298 180.298 178.254 2.044 RESID 53 (A): CA 54.563 54.563 54.826 -0.263 RESID 53 (A): CB 20.218 20.218 19.383 0.835 RESID 53 (A): H 7.782 7.782 7.972 -0.190 RESID 54 (R): N 111.562 111.562 113.223 -1.661 RESID 54 (R): HA 4.655 4.655 4.554 0.101 RESID 54 (R): C 175.560 175.560 174.789 0.771 RESID 54 (R): CA 55.031 55.031 55.085 -0.054 RESID 54 (R): CB 33.337 33.337 29.777 3.560 RESID 54 (R): H 7.740 7.740 7.844 -0.104 RESID 55 (F): N 117.038 117.038 119.610 -2.572 RESID 55 (F): HA 5.662 5.662 5.473 0.189 RESID 55 (F): CA 56.828 56.828 57.148 -0.320 RESID 55 (F): CB 43.282 43.282 43.881 -0.599 RESID 55 (F): H 8.555 8.555 8.465 0.090 RESID 56 (V): N 121.038 121.038 123.013 -1.975 RESID 56 (V): HA 4.325 4.325 4.330 -0.005 RESID 56 (V): C 175.305 175.305 174.822 0.483 RESID 56 (V): CA 62.946 62.946 61.647 1.299 RESID 56 (V): CB 34.505 34.505 33.296 1.209 RESID 56 (V): H 8.817 8.817 9.379 -0.562 RESID 57 (V): N 125.781 125.781 128.408 -2.627 RESID 57 (V): HA 4.976 4.976 4.526 0.450 RESID 57 (V): C 174.535 174.535 174.666 -0.131 RESID 57 (V): CA 61.390 61.390 60.873 0.517 RESID 57 (V): CB 32.936 32.936 32.033 0.903 RESID 57 (V): H 9.498 9.498 8.176 1.322 RESID 58 (A): N 128.137 128.137 131.291 -3.154 RESID 58 (A): HA 5.621 5.621 5.655 -0.034 RESID 58 (A): C 175.953 175.953 177.379 -1.426 RESID 58 (A): CA 48.764 48.764 49.887 -1.123 RESID 58 (A): CB 21.715 21.715 20.505 1.210 RESID 58 (A): H 9.062 9.062 9.271 -0.209 RESID 59 (S): N 117.343 117.343 122.039 -4.696 RESID 59 (S): HA 4.693 4.693 5.108 -0.415 RESID 59 (S): C 174.092 174.092 173.879 0.213 RESID 59 (S): CA 56.135 56.135 57.976 -1.841 RESID 59 (S): CB 63.731 63.731 63.410 0.321 RESID 59 (S): H 8.676 8.676 9.089 -0.413 RESID 60 (V): N 129.829 129.829 127.613 2.216 RESID 60 (V): HA 3.929 3.929 4.274 -0.345 RESID 60 (V): C 172.999 172.999 174.396 -1.397 RESID 60 (V): CA 61.522 61.522 61.144 0.378 RESID 60 (V): CB 33.335 33.335 33.788 -0.453 RESID 60 (V): H 8.716 8.716 8.483 0.233 RESID 61 (S): N 119.457 119.457 123.989 -4.532 RESID 61 (S): HA 4.211 4.211 4.475 -0.264 RESID 61 (S): C 178.511 178.511 174.787 3.724 RESID 61 (S): CA 55.404 55.404 58.130 -2.726 RESID 61 (S): CB 63.080 63.080 63.528 -0.448 RESID 61 (S): H 8.250 8.250 8.809 -0.558 RESID 62 (V): N 123.331 123.331 125.563 -2.232 RESID 62 (V): HA 4.041 4.041 4.031 0.010 RESID 62 (V): C 174.434 174.434 175.006 -0.572 RESID 62 (V): CA 62.777 62.777 61.714 1.063 RESID 62 (V): CB 29.867 29.867 32.102 -2.235 RESID 62 (V): H 8.954 8.954 8.517 0.437 RESID 63 (D): N 119.953 119.953 119.409 0.544 RESID 63 (D): HA 4.719 4.719 4.710 0.009 RESID 63 (D): C 175.930 175.930 176.494 -0.564 RESID 63 (D): CA 54.930 54.930 55.752 -0.822 RESID 63 (D): CB 41.218 41.218 41.541 -0.323 RESID 63 (D): H 7.966 7.966 8.516 -0.550 RESID 64 (T): N 108.822 108.822 113.419 -4.597 RESID 64 (T): HA 4.963 4.963 4.735 0.228 RESID 64 (T): C 173.012 173.012 174.133 -1.121 RESID 64 (T): CA 58.176 58.176 59.300 -1.125 RESID 64 (T): CB 70.326 70.326 69.361 0.965 RESID 64 (T): H 7.315 7.315 7.400 -0.085 RESID 65 (P): HA 4.288 4.288 4.139 0.149 RESID 65 (P): C 180.307 180.307 178.631 1.676 RESID 65 (P): CA 65.841 65.841 66.169 -0.328 RESID 65 (P): CB 31.961 31.961 31.493 0.468 RESID 66 (E): N 118.398 118.398 118.661 -0.263 RESID 66 (E): HA 4.161 4.161 4.167 -0.006 RESID 66 (E): C 179.940 179.940 179.076 0.864 RESID 66 (E): CA 59.939 59.939 59.338 0.601 RESID 66 (E): CB 28.871 28.871 27.781 1.090 RESID 66 (E): H 9.304 9.304 8.894 0.410 RESID 67 (G): N 110.592 110.592 108.777 1.815 RESID 67 (G): C 176.529 176.529 176.371 0.158 RESID 67 (G): CA 46.864 46.864 46.372 0.492 RESID 67 (G): H 8.172 8.172 8.277 -0.105 RESID 68 (Q): N 121.948 121.948 121.502 0.446 RESID 68 (Q): HA 4.013 4.013 4.074 -0.061 RESID 68 (Q): C 179.366 179.366 178.532 0.834 RESID 68 (Q): CA 59.191 59.191 58.422 0.769 RESID 68 (Q): CB 27.934 27.934 28.068 -0.134 RESID 68 (Q): H 8.504 8.504 8.693 -0.189 RESID 69 (E): N 120.280 120.280 121.016 -0.736 RESID 69 (E): HA 4.170 4.170 4.043 0.127 RESID 69 (E): C 179.360 179.360 178.991 0.369 RESID 69 (E): CA 59.490 59.490 59.345 0.145 RESID 69 (E): CB 28.931 28.931 29.351 -0.419 RESID 69 (E): H 7.815 7.815 8.358 -0.543 RESID 70 (L): N 121.041 121.041 119.545 1.496 RESID 70 (L): HA 4.116 4.116 4.126 -0.010 RESID 70 (L): C 178.961 178.961 179.257 -0.296 RESID 70 (L): CA 58.193 58.193 58.009 0.184 RESID 70 (L): CB 42.727 42.727 40.945 1.782 RESID 70 (L): H 7.758 7.758 7.927 -0.169 RESID 71 (A): N 122.094 122.094 121.760 0.334 RESID 71 (A): HA 3.573 3.573 4.215 -0.642 RESID 71 (A): C 179.966 179.966 179.664 0.302 RESID 71 (A): CA 55.038 55.038 54.620 0.418 RESID 71 (A): CB 17.419 17.419 18.628 -1.208 RESID 71 (A): H 8.745 8.745 8.140 0.605 RESID 72 (R): N 118.463 118.463 118.194 0.269 RESID 72 (R): HA 4.121 4.121 4.084 0.037 RESID 72 (R): C 180.905 180.905 178.552 2.353 RESID 72 (R): CA 59.524 59.524 57.789 1.735 RESID 72 (R): CB 30.302 30.302 29.611 0.691 RESID 72 (R): H 7.862 7.862 8.125 -0.263 RESID 73 (R): N 122.223 122.223 119.911 2.312 RESID 73 (R): HA 3.958 3.958 3.936 0.022 RESID 73 (R): C 178.562 178.562 178.827 -0.265 RESID 73 (R): CA 59.538 59.538 59.336 0.202 RESID 73 (R): CB 30.191 30.191 30.364 -0.173 RESID 73 (R): H 8.189 8.189 8.393 -0.204 RESID 74 (Y): N 114.319 114.319 115.379 -1.060 RESID 74 (Y): HA 4.401 4.401 4.490 -0.089 RESID 74 (Y): C 174.321 174.321 175.715 -1.394 RESID 74 (Y): CA 59.784 59.784 59.639 0.145 RESID 74 (Y): CB 39.264 39.264 39.016 0.248 RESID 74 (Y): H 8.047 8.047 8.354 -0.307 RESID 75 (R): N 119.572 119.572 114.756 4.816 RESID 75 (R): HA 3.869 3.869 4.043 -0.174 RESID 75 (R): C 175.880 175.880 174.778 1.102 RESID 75 (R): CA 56.840 56.840 56.981 -0.141 RESID 75 (R): CB 26.508 26.508 27.566 -1.058 RESID 75 (R): H 7.865 7.865 7.645 0.220 RESID 76 (V): N 119.885 119.885 117.903 1.982 RESID 76 (V): HA 3.791 3.791 4.304 -0.513 RESID 76 (V): C 176.374 176.374 173.570 2.804 RESID 76 (V): CA 60.756 60.756 58.662 2.094 RESID 76 (V): CB 31.913 31.913 33.525 -1.612 RESID 76 (V): H 8.024 8.024 7.354 0.670 RESID 77 (P): HA 4.397 4.397 4.396 0.001 RESID 77 (P): C 175.829 175.829 176.775 -0.946 RESID 77 (P): CA 63.462 63.462 63.131 0.331 RESID 77 (P): CB 31.757 31.757 32.332 -0.575 RESID 78 (G): N 105.453 105.453 105.261 0.192 RESID 78 (G): C 171.794 171.794 173.211 -1.417 RESID 78 (G): CA 44.609 44.609 46.032 -1.423 RESID 78 (G): H 6.725 6.725 8.480 -1.755 RESID 79 (T): N 110.056 110.056 112.606 -2.550 RESID 79 (T): HA 4.886 4.886 5.045 -0.159 RESID 79 (T): CA 57.957 57.957 58.893 -0.936 RESID 79 (T): CB 70.685 70.685 68.787 1.898 RESID 79 (T): H 8.771 8.771 7.923 0.848 RESID 80 (P): HA 5.079 5.079 4.595 0.484 RESID 80 (P): C 176.536 176.536 175.101 1.435 RESID 80 (P): CA 62.559 62.559 61.838 0.721 RESID 80 (P): CB 35.671 35.671 33.061 2.610 RESID 81 (T): N 116.755 116.755 114.787 1.968 RESID 81 (T): HA 5.425 5.425 5.066 0.359 RESID 81 (T): C 171.960 171.960 173.191 -1.231 RESID 81 (T): CA 63.540 63.540 62.103 1.437 RESID 81 (T): CB 71.840 71.840 71.786 0.054 RESID 81 (T): H 8.176 8.176 7.813 0.363 RESID 82 (F): N 126.263 126.263 125.800 0.463 RESID 82 (F): HA 5.636 5.636 5.510 0.126 RESID 82 (F): C 174.738 174.738 174.554 0.184 RESID 82 (F): CA 55.770 55.770 56.109 -0.339 RESID 82 (F): CB 41.280 41.280 41.531 -0.251 RESID 82 (F): H 9.540 9.540 9.505 0.035 RESID 83 (V): N 123.703 123.703 122.889 0.814 RESID 83 (V): HA 4.541 4.541 4.906 -0.365 RESID 83 (V): C 174.159 174.159 174.860 -0.701 RESID 83 (V): CA 62.029 62.029 61.198 0.831 RESID 83 (V): CB 35.107 35.107 33.988 1.119 RESID 83 (V): H 9.208 9.208 8.999 0.209 RESID 84 (F): N 126.003 126.003 127.451 -1.448 RESID 84 (F): HA 5.810 5.810 5.599 0.211 RESID 84 (F): C 175.481 175.481 175.173 0.308 RESID 84 (F): CA 57.253 57.253 56.743 0.510 RESID 84 (F): CB 41.812 41.812 40.740 1.071 RESID 84 (F): H 8.878 8.878 8.955 -0.077 RESID 85 (L): N 123.597 123.597 123.246 0.351 RESID 85 (L): HA 5.894 5.894 5.739 0.155 RESID 85 (L): C 176.528 176.528 176.219 0.309 RESID 85 (L): CA 53.370 53.370 53.362 0.008 RESID 85 (L): CB 48.199 48.199 45.240 2.959 RESID 85 (L): H 9.604 9.604 9.264 0.340 RESID 86 (V): N 118.274 118.274 123.005 -4.731 RESID 86 (V): HA 5.218 5.218 4.642 0.576 RESID 86 (V): CA 57.561 57.561 58.993 -1.432 RESID 86 (V): CB 35.493 35.493 33.557 1.936 RESID 86 (V): H 9.457 9.457 8.992 0.465 RESID 87 (P): HA 3.948 3.948 4.372 -0.424 RESID 87 (P): C 177.132 177.132 175.708 1.424 RESID 87 (P): CA 62.363 62.363 62.215 0.148 RESID 87 (P): CB 30.658 30.658 31.363 -0.705 RESID 88 (K): N 124.554 124.554 123.442 1.112 RESID 88 (K): HA 4.279 4.279 4.592 -0.313 RESID 88 (K): C 175.739 175.739 176.268 -0.529 RESID 88 (K): CA 55.650 55.650 55.202 0.448 RESID 88 (K): CB 34.698 34.698 33.277 1.421 RESID 88 (K): H 8.119 8.119 8.670 -0.551 RESID 89 (A): N 130.786 130.786 129.588 1.198 RESID 89 (A): HA 3.970 3.970 3.905 0.065 RESID 89 (A): C 176.947 176.947 177.373 -0.426 RESID 89 (A): CA 53.190 53.190 53.933 -0.743 RESID 89 (A): CB 17.379 17.379 17.437 -0.058 RESID 89 (A): H 9.128 9.128 8.961 0.167 RESID 90 (G): N 106.698 106.698 107.205 -0.507 RESID 90 (G): C 173.352 173.352 172.800 0.552 RESID 90 (G): CA 45.586 45.586 45.011 0.575 RESID 90 (G): H 8.393 8.393 8.400 -0.007 RESID 91 (A): N 125.038 125.038 122.376 2.662 RESID 91 (A): HA 4.577 4.577 4.584 -0.007 RESID 91 (A): C 175.940 175.940 174.741 1.199 RESID 91 (A): CA 50.462 50.462 50.698 -0.236 RESID 91 (A): CB 20.652 20.652 20.699 -0.047 RESID 91 (A): H 7.788 7.788 7.573 0.215 RESID 92 (W): N 120.760 120.760 119.010 1.750 RESID 92 (W): HA 5.140 5.140 5.381 -0.241 RESID 92 (W): C 175.960 175.960 176.642 -0.682 RESID 92 (W): CA 56.851 56.851 56.566 0.285 RESID 92 (W): CB 32.673 32.673 31.711 0.962 RESID 92 (W): H 8.235 8.235 8.478 -0.243 RESID 93 (E): N 124.341 124.341 119.314 5.027 RESID 93 (E): HA 4.861 4.861 4.633 0.228 RESID 93 (E): C 175.515 175.515 174.738 0.777 RESID 93 (E): CA 54.779 54.779 54.805 -0.026 RESID 93 (E): CB 33.192 33.192 33.772 -0.580 RESID 93 (E): H 9.264 9.264 8.610 0.654 RESID 94 (E): N 126.987 126.987 127.103 -0.116 RESID 94 (E): HA 5.197 5.197 4.707 0.490 RESID 94 (E): C 177.604 177.604 176.135 1.469 RESID 94 (E): CA 56.604 56.604 56.158 0.446 RESID 94 (E): CB 30.078 30.078 29.966 0.112 RESID 94 (E): H 9.123 9.123 9.038 0.085 RESID 95 (V): N 122.004 122.004 127.161 -5.157 RESID 95 (V): HA 4.692 4.692 4.395 0.297 RESID 95 (V): C 175.719 175.719 174.326 1.393 RESID 95 (V): CA 61.335 61.335 61.462 -0.127 RESID 95 (V): CB 33.265 33.265 32.306 0.959 RESID 95 (V): H 9.099 9.099 8.834 0.265 RESID 96 (G): N 107.961 107.961 106.650 1.311 RESID 96 (G): C 171.052 171.052 171.766 -0.714 RESID 96 (G): CA 46.112 46.112 45.018 1.094 RESID 96 (G): H 7.754 7.754 7.415 0.339 RESID 97 (R): N 117.467 117.467 122.512 -5.045 RESID 97 (R): HA 5.677 5.677 5.346 0.331 RESID 97 (R): C 174.403 174.403 175.601 -1.198 RESID 97 (R): CA 55.626 55.626 55.207 0.419 RESID 97 (R): CB 34.313 34.313 33.025 1.288 RESID 97 (R): H 8.489 8.489 8.404 0.085 RESID 98 (L): N 122.922 122.922 125.829 -2.907 RESID 98 (L): HA 4.925 4.925 4.913 0.012 RESID 98 (L): C 174.871 174.871 174.973 -0.102 RESID 98 (L): CA 53.971 53.971 54.210 -0.239 RESID 98 (L): CB 46.542 46.542 44.737 1.804 RESID 98 (L): H 9.504 9.504 9.399 0.105 RESID 99 (F): N 124.212 124.212 123.927 0.285 RESID 99 (F): HA 5.648 5.648 5.472 0.176 RESID 99 (F): CA 55.751 55.751 56.814 -1.063 RESID 99 (F): CB 41.232 41.232 42.080 -0.848 RESID 99 (F): H 9.146 9.146 8.704 0.442 RESID 100 (G): N 116.438 116.438 115.752 0.686 RESID 100 (G): C 173.343 173.343 172.879 0.464 RESID 100 (G): CA 43.436 43.436 44.385 -0.949 RESID 100 (G): H 8.464 8.464 7.488 0.976 RESID 101 (S): N 112.597 112.597 117.253 -4.656 RESID 101 (S): HA 4.616 4.616 4.614 0.002 RESID 101 (S): C 175.075 175.075 175.061 0.014 RESID 101 (S): CA 58.288 58.288 58.090 0.197 RESID 101 (S): CB 64.305 64.305 63.043 1.262 RESID 101 (S): H 8.366 8.366 8.214 0.152 RESID 102 (R): N 119.662 119.662 126.447 -6.785 RESID 102 (R): HA 4.931 4.931 4.861 0.070 RESID 102 (R): CA 52.820 52.820 52.940 -0.120 RESID 102 (R): CB 31.442 31.442 29.399 2.043 RESID 102 (R): H 7.767 7.767 7.947 -0.180 RESID 103 (P): HA 4.551 4.551 4.370 0.181 RESID 103 (P): C 177.345 177.345 177.448 -0.103 RESID 103 (P): CA 62.076 62.076 62.442 -0.366 RESID 103 (P): CB 32.868 32.868 32.576 0.292 RESID 104 (R): N 121.205 121.205 122.809 -1.604 RESID 104 (R): HA 3.932 3.932 3.970 -0.038 RESID 104 (R): C 177.368 177.368 178.195 -0.827 RESID 104 (R): CA 60.911 60.911 59.827 1.084 RESID 104 (R): CB 30.164 30.164 30.051 0.113 RESID 104 (R): H 8.986 8.986 8.831 0.155 RESID 105 (A): N 119.508 119.508 122.276 -2.768 RESID 105 (A): HA 4.109 4.109 4.204 -0.095 RESID 105 (A): C 181.065 181.065 179.685 1.380 RESID 105 (A): CA 55.745 55.745 54.891 0.854 RESID 105 (A): CB 18.296 18.296 17.763 0.533 RESID 105 (A): H 9.033 9.033 8.474 0.559 RESID 106 (E): N 117.537 117.537 118.572 -1.035 RESID 106 (E): HA 4.129 4.129 4.087 0.042 RESID 106 (E): C 178.041 178.041 178.888 -0.847 RESID 106 (E): CA 58.793 58.793 59.235 -0.442 RESID 106 (E): CB 30.234 30.234 29.292 0.942 RESID 106 (E): H 7.201 7.201 8.451 -1.250 RESID 107 (F): N 120.721 120.721 121.685 -0.964 RESID 107 (F): HA 4.184 4.184 4.079 0.105 RESID 107 (F): C 177.235 177.235 177.338 -0.103 RESID 107 (F): CA 61.743 61.743 61.995 -0.252 RESID 107 (F): CB 40.083 40.083 39.130 0.952 RESID 107 (F): H 8.555 8.555 8.677 -0.122 RESID 108 (L): N 117.219 117.219 119.654 -2.435 RESID 108 (L): HA 3.831 3.831 3.704 0.127 RESID 108 (L): C 178.406 178.406 178.611 -0.205 RESID 108 (L): CA 58.484 58.484 57.989 0.495 RESID 108 (L): CB 42.152 42.152 41.495 0.657 RESID 108 (L): H 8.364 8.364 8.865 -0.501 RESID 109 (K): N 118.680 118.680 120.152 -1.472 RESID 109 (K): HA 3.901 3.901 3.786 0.115 RESID 109 (K): C 179.696 179.696 178.447 1.249 RESID 109 (K): CA 60.182 60.182 59.788 0.395 RESID 109 (K): CB 32.266 32.266 32.172 0.094 RESID 109 (K): H 7.330 7.330 8.084 -0.754 RESID 110 (E): N 119.802 119.802 119.133 0.669 RESID 110 (E): HA 3.961 3.961 3.905 0.056 RESID 110 (E): C 179.903 179.903 178.919 0.984 RESID 110 (E): CA 59.124 59.124 58.832 0.292 RESID 110 (E): CB 28.772 28.772 29.216 -0.445 RESID 110 (E): H 8.077 8.077 7.941 0.136 RESID 111 (L): N 120.129 120.129 120.630 -0.501 RESID 111 (L): HA 3.532 3.532 3.440 0.092 RESID 111 (L): C 179.792 179.792 178.612 1.180 RESID 111 (L): CA 57.434 57.434 57.684 -0.250 RESID 111 (L): CB 42.728 42.728 41.467 1.262 RESID 111 (L): H 8.341 8.341 8.268 0.073 RESID 112 (R): N 118.350 118.350 119.081 -0.731 RESID 112 (R): HA 3.896 3.896 3.975 -0.079 RESID 112 (R): C 179.446 179.446 178.290 1.156 RESID 112 (R): CA 60.323 60.323 58.335 1.988 RESID 112 (R): CB 29.878 29.878 29.276 0.602 RESID 112 (R): H 8.166 8.166 8.319 -0.153 RESID 113 (Q): N 118.358 118.358 118.357 0.001 RESID 113 (Q): HA 4.093 4.093 4.126 -0.033 RESID 113 (Q): C 179.137 179.137 178.952 0.185 RESID 113 (Q): CA 58.831 58.831 58.151 0.680 RESID 113 (Q): CB 28.470 28.470 28.054 0.416 RESID 113 (Q): H 7.842 7.842 8.036 -0.194 RESID 114 (V): N 120.174 120.174 121.577 -1.403 RESID 114 (V): HA 3.651 3.651 3.694 -0.043 RESID 114 (V): C 177.853 177.853 177.812 0.041 RESID 114 (V): CA 66.063 66.063 65.606 0.457 RESID 114 (V): CB 31.239 31.239 30.684 0.555 RESID 114 (V): H 7.947 7.947 8.354 -0.407 RESID 115 (C): N 117.549 117.549 118.474 -0.925 RESID 115 (C): HA 4.080 4.080 4.212 -0.132 RESID 115 (C): C 177.204 177.204 177.373 -0.169 RESID 115 (C): CA 63.574 63.574 63.926 -0.352 RESID 115 (C): CB 26.757 26.757 26.590 0.167 RESID 115 (C): H 7.801 7.801 7.840 -0.039 RESID 116 (V): N 119.053 119.053 119.720 -0.667 RESID 116 (V): HA 3.853 3.853 3.651 0.202 RESID 116 (V): C 178.840 178.840 178.131 0.709 RESID 116 (V): CA 65.442 65.442 66.920 -1.478 RESID 116 (V): CB 31.908 31.908 31.019 0.889 RESID 116 (V): H 7.465 7.465 7.839 -0.374 RESID 117 (K): N 121.003 121.003 118.978 2.025 RESID 117 (K): HA 4.176 4.176 4.092 0.084 RESID 117 (K): C 178.689 178.689 178.428 0.261 RESID 117 (K): CA 58.555 58.555 59.211 -0.656 RESID 117 (K): CB 32.718 32.718 32.032 0.686 RESID 117 (K): H 7.915 7.915 7.496 0.419 RESID 118 (G): N 106.132 106.132 104.613 1.519 RESID 118 (G): C 174.909 174.909 175.044 -0.135 RESID 118 (G): CA 45.964 45.964 45.467 0.498 RESID 118 (G): H 8.472 8.472 7.854 0.618 RESID 119 (G): N 107.977 107.977 108.651 -0.674 RESID 119 (G): C 174.631 174.631 174.073 0.558 RESID 119 (G): CA 45.966 45.966 45.154 0.812 RESID 119 (G): H 7.791 7.791 7.502 0.289 RESID 120 (A): N 123.981 123.981 121.305 2.676 RESID 120 (A): HA 4.413 4.413 4.784 -0.371 RESID 120 (A): C 178.143 178.143 178.066 0.077 RESID 120 (A): CA 52.816 52.816 52.072 0.744 RESID 120 (A): CB 19.102 19.102 20.637 -1.534 RESID 120 (A): H 8.171 8.171 8.376 -0.205 RESID 121 (C): N 117.342 117.342 117.156 0.186 RESID 121 (C): HA 4.510 4.510 3.961 0.549 RESID 121 (C): C 175.318 175.318 175.006 0.312 RESID 121 (C): CA 58.974 58.974 62.144 -3.170 RESID 121 (C): CB 28.109 28.109 27.050 1.059 RESID 121 (C): H 8.200 8.200 8.815 -0.615 RESID 122 (G): N 110.351 110.351 109.985 0.366 RESID 122 (G): C 174.299 174.299 174.553 -0.254 RESID 122 (G): CA 45.525 45.525 44.651 0.874 RESID 122 (G): H 8.367 8.367 8.317 0.050 RESID 123 (E): N 120.589 120.589 121.260 -0.671 RESID 123 (E): HA 4.307 4.307 4.503 -0.196 RESID 123 (E): C 177.296 177.296 178.537 -1.241 RESID 123 (E): CA 56.830 56.830 57.045 -0.215 RESID 123 (E): CB 30.461 30.461 29.950 0.512 RESID 123 (E): H 8.280 8.280 7.802 0.478 RESID 124 (G): N 109.521 109.521 110.537 -1.016 RESID 124 (G): C 174.189 174.189 175.899 -1.710 RESID 124 (G): CA 45.540 45.540 46.632 -1.092 RESID 124 (G): H 8.465 8.465 8.971 -0.506 RESID 125 (H): N 118.418 118.418 122.255 -3.837 RESID 125 (H): CA 55.971 55.971 59.236 -3.264 RESID 125 (H): CB 30.073 30.073 30.041 0.031 RESID 125 (H): H 8.244 8.244 7.821 0.423 N HA C CA CB H RESID 3 (L): ----- -0.231 -1.235 -0.404 0.151 ----- RESID 4 (R): 0.874 0.011 -1.152 -0.408 2.076 0.163 RESID 5 (W): -2.631 -0.384 0.036 -1.110 0.245 0.079 RESID 6 (Y): -1.617 0.000 ----- 1.320 0.002 -0.426 RESID 7 (P): ----- 0.123 0.342 0.012 0.256 ----- RESID 8 (Y): -1.213 0.006 ----- -0.290 0.788 0.216 RESID 9 (P): ----- -0.091 1.559 0.254 -0.656 ----- RESID 10 (E): -0.243 0.063 -0.300 -0.419 1.032 -1.490 RESID 11 (A): -1.698 -0.273 -0.383 -0.988 0.713 -0.202 RESID 12 (L): -2.793 -0.151 0.051 1.302 0.316 -0.201 RESID 13 (A): -2.250 -0.009 1.631 0.230 -0.242 -0.407 RESID 14 (L): -0.097 0.257 0.575 0.284 2.285 -0.342 RESID 15 (A): 1.586 -0.075 0.916 1.035 1.245 0.392 RESID 16 (Q): -3.506 -0.131 0.178 0.701 0.325 0.284 RESID 17 (A): -0.439 -0.209 0.769 0.564 -0.646 -0.568 RESID 18 (H): -2.545 0.133 -0.401 0.362 0.342 0.044 RESID 19 (G): 3.462 ----- 0.683 1.884 ----- -0.159 RESID 20 (R): -0.292 0.034 -0.475 0.811 1.808 0.087 RESID 21 (M): -2.345 0.277 0.623 2.072 1.110 -1.345 RESID 22 (V): -0.700 0.733 1.729 -0.869 3.226 0.160 RESID 23 (M): -3.099 0.191 0.306 1.181 2.903 -0.468 RESID 24 (V): -0.367 0.241 0.454 0.170 1.184 0.851 RESID 25 (Y): -1.168 0.064 -0.308 -2.377 -0.257 0.277 RESID 26 (F): -0.652 0.519 -0.467 0.480 1.095 0.199 RESID 27 (H): -1.808 -0.025 -1.045 0.216 2.974 -0.655 RESID 28 (S): -4.659 -0.405 0.839 1.080 0.509 -0.717 RESID 29 (E): 2.242 0.034 0.796 0.515 0.017 -0.068 RESID 30 (H): -0.851 -0.036 -1.403 -0.558 -0.142 0.405 RESID 31 (C): 1.718 0.360 1.054 -0.571 2.590 -0.484 RESID 32 (P): ----- 0.107 1.646 -0.916 0.217 ----- RESID 33 (Y): 9.921 -0.088 1.605 1.245 0.012 0.132 RESID 34 (C): 7.949 0.132 0.744 2.540 1.676 1.033 RESID 35 (Q): -1.559 0.139 ----- 0.477 0.487 -0.666 RESID 36 (Q): ----- 0.027 0.710 1.000 -0.023 ----- RESID 37 (M): -2.190 0.377 1.601 -1.982 -2.634 0.429 RESID 38 (N): 4.822 0.029 0.262 -0.599 -1.207 0.343 RESID 39 (T): -1.244 -0.063 0.848 -0.216 0.859 0.526 RESID 40 (F): -1.724 0.339 -0.943 -1.492 1.844 0.293 RESID 41 (V): -1.690 0.630 -1.130 -0.259 2.043 0.147 RESID 42 (L): 0.585 -0.073 -2.108 1.331 -1.129 0.406 RESID 43 (S): -6.390 0.048 1.372 -2.429 0.539 -0.562 RESID 44 (D): 2.858 0.232 -0.422 -0.816 1.313 0.046 RESID 45 (P): ----- -0.015 0.061 0.179 0.367 ----- RESID 46 (G): 0.722 ----- 0.295 0.416 ----- -0.490 RESID 47 (V): 2.427 0.050 -0.044 -0.225 0.696 -0.308 RESID 48 (S): -1.271 -0.035 0.739 1.213 0.003 0.290 RESID 49 (R): -1.072 0.057 0.683 0.183 0.303 0.408 RESID 50 (L): 1.842 0.352 0.103 0.668 0.148 -0.303 RESID 51 (L): -0.857 0.406 -0.021 0.848 2.190 0.702 RESID 52 (E): -1.952 0.197 -0.027 -0.134 0.934 0.056 RESID 53 (A): -1.301 0.260 2.044 -0.263 0.835 -0.190 RESID 54 (R): -1.661 0.101 0.771 -0.054 3.560 -0.104 RESID 55 (F): -2.572 0.189 ----- -0.320 -0.599 0.090 RESID 56 (V): -1.975 -0.005 0.483 1.299 1.209 -0.562 RESID 57 (V): -2.627 0.450 -0.131 0.517 0.903 1.322 RESID 58 (A): -3.154 -0.034 -1.426 -1.123 1.210 -0.209 RESID 59 (S): -4.696 -0.415 0.213 -1.841 0.321 -0.413 RESID 60 (V): 2.216 -0.345 -1.397 0.378 -0.453 0.233 RESID 61 (S): -4.532 -0.264 3.724 -2.726 -0.448 -0.558 RESID 62 (V): -2.232 0.010 -0.572 1.063 -2.235 0.437 RESID 63 (D): 0.544 0.009 -0.564 -0.822 -0.323 -0.550 RESID 64 (T): -4.597 0.228 -1.121 -1.125 0.965 -0.085 RESID 65 (P): ----- 0.149 1.676 -0.328 0.468 ----- RESID 66 (E): -0.263 -0.006 0.864 0.601 1.090 0.410 RESID 67 (G): 1.815 ----- 0.158 0.492 ----- -0.105 RESID 68 (Q): 0.446 -0.061 0.834 0.769 -0.134 -0.189 RESID 69 (E): -0.736 0.127 0.369 0.145 -0.419 -0.543 RESID 70 (L): 1.496 -0.010 -0.296 0.184 1.782 -0.169 RESID 71 (A): 0.334 -0.642 0.302 0.418 -1.208 0.605 RESID 72 (R): 0.269 0.037 2.353 1.735 0.691 -0.263 RESID 73 (R): 2.312 0.022 -0.265 0.202 -0.173 -0.204 RESID 74 (Y): -1.060 -0.089 -1.394 0.145 0.248 -0.307 RESID 75 (R): 4.816 -0.174 1.102 -0.141 -1.058 0.220 RESID 76 (V): 1.982 -0.513 2.804 2.094 -1.612 0.670 RESID 77 (P): ----- 0.001 -0.946 0.331 -0.575 ----- RESID 78 (G): 0.192 ----- -1.417 -1.423 ----- -1.755 RESID 79 (T): -2.550 -0.159 ----- -0.936 1.898 0.848 RESID 80 (P): ----- 0.484 1.435 0.721 2.610 ----- RESID 81 (T): 1.968 0.359 -1.231 1.437 0.054 0.363 RESID 82 (F): 0.463 0.126 0.184 -0.339 -0.251 0.035 RESID 83 (V): 0.814 -0.365 -0.701 0.831 1.119 0.209 RESID 84 (F): -1.448 0.211 0.308 0.510 1.071 -0.077 RESID 85 (L): 0.351 0.155 0.309 0.008 2.959 0.340 RESID 86 (V): -4.731 0.576 ----- -1.432 1.936 0.465 RESID 87 (P): ----- -0.424 1.424 0.148 -0.705 ----- RESID 88 (K): 1.112 -0.313 -0.529 0.448 1.421 -0.551 RESID 89 (A): 1.198 0.065 -0.426 -0.743 -0.058 0.167 RESID 90 (G): -0.507 ----- 0.552 0.575 ----- -0.007 RESID 91 (A): 2.662 -0.007 1.199 -0.236 -0.047 0.215 RESID 92 (W): 1.750 -0.241 -0.682 0.285 0.962 -0.243 RESID 93 (E): 5.027 0.228 0.777 -0.026 -0.580 0.654 RESID 94 (E): -0.116 0.490 1.469 0.446 0.112 0.085 RESID 95 (V): -5.157 0.297 1.393 -0.127 0.959 0.265 RESID 96 (G): 1.311 ----- -0.714 1.094 ----- 0.339 RESID 97 (R): -5.045 0.331 -1.198 0.419 1.288 0.085 RESID 98 (L): -2.907 0.012 -0.102 -0.239 1.804 0.105 RESID 99 (F): 0.285 0.176 ----- -1.063 -0.848 0.442 RESID 100 (G): 0.686 ----- 0.464 -0.949 ----- 0.976 RESID 101 (S): -4.656 0.002 0.014 0.197 1.262 0.152 RESID 102 (R): -6.785 0.070 ----- -0.120 2.043 -0.180 RESID 103 (P): ----- 0.181 -0.103 -0.366 0.292 ----- RESID 104 (R): -1.604 -0.038 -0.827 1.084 0.113 0.155 RESID 105 (A): -2.768 -0.095 1.380 0.854 0.533 0.559 RESID 106 (E): -1.035 0.042 -0.847 -0.442 0.942 -1.250 RESID 107 (F): -0.964 0.105 -0.103 -0.252 0.952 -0.122 RESID 108 (L): -2.435 0.127 -0.205 0.495 0.657 -0.501 RESID 109 (K): -1.472 0.115 1.249 0.395 0.094 -0.754 RESID 110 (E): 0.669 0.056 0.984 0.292 -0.445 0.136 RESID 111 (L): -0.501 0.092 1.180 -0.250 1.262 0.073 RESID 112 (R): -0.731 -0.079 1.156 1.988 0.602 -0.153 RESID 113 (Q): 0.001 -0.033 0.185 0.680 0.416 -0.194 RESID 114 (V): -1.403 -0.043 0.041 0.457 0.555 -0.407 RESID 115 (C): -0.925 -0.132 -0.169 -0.352 0.167 -0.039 RESID 116 (V): -0.667 0.202 0.709 -1.478 0.889 -0.374 RESID 117 (K): 2.025 0.084 0.261 -0.656 0.686 0.419 RESID 118 (G): 1.519 ----- -0.135 0.498 ----- 0.618 RESID 119 (G): -0.674 ----- 0.558 0.812 ----- 0.289 RESID 120 (A): 2.676 -0.371 0.077 0.744 -1.534 -0.205 RESID 121 (C): 0.186 0.549 0.312 -3.170 1.059 -0.615 RESID 122 (G): 0.366 ----- -0.254 0.874 ----- 0.050 RESID 123 (E): -0.671 -0.196 -1.241 -0.215 0.512 0.478 RESID 124 (G): -1.016 ----- -1.710 -1.092 ----- -0.506 RESID 125 (H): -3.837 ----- ----- -3.264 0.031 0.423 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 112 Average Difference: 0.522 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 134 Average Difference: -0.059 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 114 Average Difference: -0.228 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 124 Average Difference: -0.044 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 113 Average Difference: -0.581 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 112 Average Difference: 0.012 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.660 -0.610 RESID 2 (S): CA 57.351 57.351 57.549 -0.198 RESID 2 (S): CB 63.259 63.259 63.769 -0.510 RESID 3 (L): HA 4.302 4.302 4.615 -0.313 RESID 3 (L): C 175.706 175.706 177.212 -1.506 RESID 3 (L): CA 55.286 55.286 55.711 -0.425 RESID 3 (L): CB 42.920 42.920 42.564 0.356 RESID 4 (R): N 127.222 127.222 127.911 -0.689 RESID 4 (R): HA 4.318 4.318 4.439 -0.121 RESID 4 (R): C 173.862 173.862 174.772 -0.910 RESID 4 (R): CA 54.980 54.980 55.011 -0.032 RESID 4 (R): CB 31.326 31.326 29.855 1.472 RESID 4 (R): H 8.502 8.502 8.509 -0.007 RESID 5 (W): N 123.052 123.052 126.940 -3.888 RESID 5 (W): HA 5.000 5.000 5.469 -0.469 RESID 5 (W): C 176.309 176.309 176.208 0.101 RESID 5 (W): CA 54.681 54.681 55.892 -1.211 RESID 5 (W): CB 30.890 30.890 30.328 0.562 RESID 5 (W): H 8.184 8.184 8.336 -0.152 RESID 6 (Y): N 120.957 120.957 122.557 -1.600 RESID 6 (Y): HA 4.979 4.979 4.989 -0.010 RESID 6 (Y): CA 57.184 57.184 56.104 1.080 RESID 6 (Y): CB 41.337 41.337 41.606 -0.269 RESID 6 (Y): H 8.818 8.818 9.372 -0.554 RESID 7 (P): HA 4.910 4.910 4.707 0.203 RESID 7 (P): C 177.869 177.869 177.433 0.436 RESID 7 (P): CA 62.578 62.578 62.378 0.200 RESID 7 (P): CB 32.945 32.945 32.824 0.121 RESID 8 (Y): N 122.256 122.256 123.316 -1.060 RESID 8 (Y): HA 4.043 4.043 4.037 0.006 RESID 8 (Y): CA 64.075 64.075 64.179 -0.104 RESID 8 (Y): CB 36.854 36.854 35.972 0.882 RESID 8 (Y): H 9.408 9.408 9.193 0.215 RESID 9 (P): HA 4.042 4.042 4.022 0.020 RESID 9 (P): C 180.472 180.472 178.880 1.592 RESID 9 (P): CA 66.386 66.386 66.001 0.385 RESID 9 (P): CB 30.526 30.526 31.094 -0.568 RESID 10 (E): N 118.047 118.047 117.914 0.133 RESID 10 (E): HA 4.054 4.054 4.037 0.017 RESID 10 (E): C 178.293 178.293 178.383 -0.090 RESID 10 (E): CA 59.030 59.030 58.961 0.069 RESID 10 (E): CB 30.309 30.309 29.111 1.198 RESID 10 (E): H 7.093 7.093 8.420 -1.327 RESID 11 (A): N 121.740 121.740 122.558 -0.818 RESID 11 (A): HA 3.621 3.621 3.997 -0.376 RESID 11 (A): C 178.890 178.890 179.845 -0.955 RESID 11 (A): CA 54.519 54.519 55.348 -0.829 RESID 11 (A): CB 19.045 19.045 18.351 0.694 RESID 11 (A): H 8.447 8.447 8.596 -0.149 RESID 12 (L): N 115.622 115.622 118.690 -3.068 RESID 12 (L): HA 3.451 3.451 3.723 -0.272 RESID 12 (L): C 179.331 179.331 178.881 0.450 RESID 12 (L): CA 58.523 58.523 57.977 0.546 RESID 12 (L): CB 40.445 40.445 41.061 -0.616 RESID 12 (L): H 7.354 7.354 7.575 -0.221 RESID 13 (A): N 120.240 120.240 122.677 -2.437 RESID 13 (A): HA 4.175 4.175 4.150 0.025 RESID 13 (A): C 181.630 181.630 179.732 1.898 RESID 13 (A): CA 55.325 55.325 55.158 0.167 RESID 13 (A): CB 18.155 18.155 18.232 -0.077 RESID 13 (A): H 7.201 7.201 7.579 -0.378 RESID 14 (L): N 120.757 120.757 120.810 -0.053 RESID 14 (L): HA 4.087 4.087 4.188 -0.101 RESID 14 (L): C 179.635 179.635 179.162 0.473 RESID 14 (L): CA 57.688 57.688 58.151 -0.463 RESID 14 (L): CB 42.792 42.792 41.685 1.107 RESID 14 (L): H 8.202 8.202 8.720 -0.518 RESID 15 (A): N 121.483 121.483 120.270 1.213 RESID 15 (A): HA 3.874 3.874 4.000 -0.126 RESID 15 (A): C 180.839 180.839 179.733 1.106 RESID 15 (A): CA 56.248 56.248 55.408 0.840 RESID 15 (A): CB 19.636 19.636 18.345 1.292 RESID 15 (A): H 8.594 8.594 7.837 0.757 RESID 16 (Q): N 117.131 117.131 120.363 -3.232 RESID 16 (Q): HA 3.969 3.969 4.072 -0.103 RESID 16 (Q): C 178.701 178.701 178.250 0.451 RESID 16 (Q): CA 59.153 59.153 58.753 0.400 RESID 16 (Q): CB 28.879 28.879 28.856 0.023 RESID 16 (Q): H 8.609 8.609 8.424 0.185 RESID 17 (A): N 120.088 120.088 120.510 -0.422 RESID 17 (A): HA 4.119 4.119 4.225 -0.106 RESID 17 (A): C 179.305 179.305 178.202 1.103 RESID 17 (A): CA 54.619 54.619 53.855 0.764 RESID 17 (A): CB 18.263 18.263 18.935 -0.672 RESID 17 (A): H 7.635 7.635 8.433 -0.798 RESID 18 (H): N 111.636 111.636 114.365 -2.729 RESID 18 (H): HA 4.812 4.812 4.689 0.123 RESID 18 (H): C 175.021 175.021 175.522 -0.501 RESID 18 (H): CA 55.537 55.537 55.551 -0.014 RESID 18 (H): CB 31.211 31.211 31.070 0.141 RESID 18 (H): H 7.728 7.728 7.605 0.123 RESID 19 (G): N 111.899 111.899 108.695 3.204 RESID 19 (G): C 175.071 175.071 174.262 0.809 RESID 19 (G): CA 47.655 47.655 45.716 1.939 RESID 19 (G): H 7.886 7.886 8.039 -0.153 RESID 20 (R): N 118.442 118.442 118.756 -0.314 RESID 20 (R): HA 4.611 4.611 4.552 0.059 RESID 20 (R): C 174.586 174.586 174.918 -0.332 RESID 20 (R): CA 54.512 54.512 53.788 0.724 RESID 20 (R): CB 34.275 34.275 32.567 1.708 RESID 20 (R): H 8.239 8.239 8.230 0.009 RESID 21 (M): N 115.457 115.457 117.421 -1.964 RESID 21 (M): HA 4.870 4.870 4.810 0.060 RESID 21 (M): C 175.707 175.707 175.131 0.576 RESID 21 (M): CA 56.111 56.111 54.777 1.334 RESID 21 (M): CB 35.717 35.717 36.397 -0.680 RESID 21 (M): H 7.193 7.193 8.535 -1.342 RESID 22 (V): N 119.607 119.607 119.981 -0.374 RESID 22 (V): HA 5.310 5.310 4.758 0.552 RESID 22 (V): C 176.506 176.506 174.931 1.575 RESID 22 (V): CA 60.429 60.429 61.177 -0.748 RESID 22 (V): CB 35.658 35.658 33.493 2.165 RESID 22 (V): H 9.034 9.034 8.954 0.080 RESID 23 (M): N 126.309 126.309 128.740 -2.431 RESID 23 (M): HA 4.878 4.878 4.765 0.113 RESID 23 (M): C 173.960 173.960 174.164 -0.204 RESID 23 (M): CA 54.184 54.184 54.288 -0.104 RESID 23 (M): CB 36.920 36.920 34.025 2.895 RESID 23 (M): H 8.704 8.704 9.006 -0.302 RESID 24 (V): N 128.959 128.959 129.221 -0.262 RESID 24 (V): HA 4.338 4.338 3.957 0.381 RESID 24 (V): C 174.245 174.245 174.130 0.115 RESID 24 (V): CA 61.753 61.753 62.061 -0.308 RESID 24 (V): CB 31.821 31.821 31.459 0.362 RESID 24 (V): H 9.908 9.908 8.989 0.919 RESID 25 (Y): N 129.726 129.726 130.599 -0.873 RESID 25 (Y): HA 5.227 5.227 4.937 0.290 RESID 25 (Y): C 173.393 173.393 173.945 -0.552 RESID 25 (Y): CA 53.083 53.083 56.066 -2.983 RESID 25 (Y): CB 39.518 39.518 39.653 -0.134 RESID 25 (Y): H 9.031 9.031 8.970 0.061 RESID 26 (F): N 126.719 126.719 127.363 -0.644 RESID 26 (F): HA 5.095 5.095 4.585 0.510 RESID 26 (F): C 174.151 174.151 174.748 -0.597 RESID 26 (F): CA 57.438 57.438 57.686 -0.248 RESID 26 (F): CB 39.624 39.624 38.778 0.846 RESID 26 (F): H 9.162 9.162 8.981 0.181 RESID 27 (H): N 118.311 118.311 119.586 -1.275 RESID 27 (H): HA 5.162 5.162 4.945 0.217 RESID 27 (H): C 173.044 173.044 173.373 -0.329 RESID 27 (H): CA 53.460 53.460 53.769 -0.309 RESID 27 (H): CB 35.088 35.088 32.745 2.343 RESID 27 (H): H 8.168 8.168 8.933 -0.765 RESID 28 (S): N 112.150 112.150 116.425 -4.275 RESID 28 (S): HA 4.790 4.790 4.658 0.132 RESID 28 (S): C 176.815 176.815 174.367 2.448 RESID 28 (S): CA 56.260 56.260 55.324 0.936 RESID 28 (S): CB 65.470 65.470 65.392 0.077 RESID 28 (S): H 7.545 7.545 8.660 -1.115 RESID 29 (E): N 130.603 130.603 125.600 5.003 RESID 29 (E): HA 4.100 4.100 4.218 -0.118 RESID 29 (E): C 176.980 176.980 175.777 1.203 RESID 29 (E): CA 58.670 58.670 57.898 0.772 RESID 29 (E): CB 29.639 29.639 28.485 1.154 RESID 29 (E): H 9.681 9.681 8.616 1.065 RESID 30 (H): N 114.752 114.752 117.917 -3.165 RESID 30 (H): HA 4.694 4.694 4.769 -0.075 RESID 30 (H): C 173.679 173.679 175.247 -1.568 RESID 30 (H): CA 54.393 54.393 55.226 -0.833 RESID 30 (H): CB 29.372 29.372 30.180 -0.808 RESID 30 (H): H 8.226 8.226 7.619 0.607 RESID 31 (C): N 124.685 124.685 120.966 3.719 RESID 31 (C): HA 4.946 4.946 4.816 0.130 RESID 31 (C): C 175.771 175.771 175.182 0.589 RESID 31 (C): CA 56.116 56.116 56.236 -0.120 RESID 31 (C): CB 31.415 31.415 27.521 3.894 RESID 31 (C): H 7.091 7.091 7.534 -0.443 RESID 32 (P): HA 4.334 4.334 4.433 -0.099 RESID 32 (P): C 179.352 179.352 177.211 2.141 RESID 32 (P): CA 64.193 64.193 64.469 -0.276 RESID 32 (P): CB 32.072 32.072 32.033 0.039 RESID 33 (Y): N 125.092 125.092 118.810 6.282 RESID 33 (Y): HA 4.495 4.495 4.498 -0.003 RESID 33 (Y): C 179.457 179.457 177.057 2.400 RESID 33 (Y): CA 60.880 60.880 59.433 1.447 RESID 33 (Y): CB 38.345 38.345 38.522 -0.177 RESID 33 (Y): H 8.621 8.621 8.582 0.039 RESID 34 (C): N 127.272 127.272 118.982 8.290 RESID 34 (C): HA 4.335 4.335 3.993 0.342 RESID 34 (C): C 176.672 176.672 176.291 0.381 RESID 34 (C): CA 64.159 64.159 62.174 1.985 RESID 34 (C): CB 28.877 28.877 27.478 1.399 RESID 34 (C): H 9.440 9.440 8.707 0.733 RESID 35 (Q): N 118.373 118.373 118.566 -0.193 RESID 35 (Q): HA 4.059 4.059 3.859 0.200 RESID 35 (Q): CA 59.374 59.374 58.855 0.519 RESID 35 (Q): CB 27.576 27.576 27.114 0.462 RESID 35 (Q): H 7.866 7.866 8.585 -0.719 RESID 36 (Q): HA 4.246 4.246 4.168 0.078 RESID 36 (Q): C 178.881 178.881 178.140 0.741 RESID 36 (Q): CA 59.626 59.626 58.268 1.358 RESID 36 (Q): CB 28.605 28.605 28.702 -0.097 RESID 37 (M): N 117.759 117.759 119.908 -2.149 RESID 37 (M): HA 4.488 4.488 4.087 0.401 RESID 37 (M): C 179.838 179.838 177.747 2.091 RESID 37 (M): CA 57.229 57.229 57.943 -0.714 RESID 37 (M): CB 29.983 29.983 32.270 -2.287 RESID 37 (M): H 8.125 8.125 7.410 0.715 RESID 38 (N): N 122.249 122.249 116.520 5.729 RESID 38 (N): HA 4.362 4.362 4.324 0.038 RESID 38 (N): C 177.355 177.355 176.316 1.039 RESID 38 (N): CA 56.435 56.435 56.176 0.259 RESID 38 (N): CB 37.512 37.512 38.481 -0.969 RESID 38 (N): H 9.245 9.245 8.676 0.569 RESID 39 (T): N 113.554 113.554 114.007 -0.453 RESID 39 (T): HA 3.853 3.853 3.933 -0.080 RESID 39 (T): C 176.277 176.277 175.151 1.126 RESID 39 (T): CA 65.843 65.843 65.338 0.505 RESID 39 (T): CB 69.595 69.595 68.792 0.803 RESID 39 (T): H 8.034 8.034 7.331 0.703 RESID 40 (F): N 116.394 116.394 118.379 -1.985 RESID 40 (F): HA 4.820 4.820 4.537 0.283 RESID 40 (F): C 176.255 176.255 177.060 -0.805 RESID 40 (F): CA 59.715 59.715 61.259 -1.544 RESID 40 (F): CB 40.885 40.885 39.160 1.725 RESID 40 (F): H 8.309 8.309 8.005 0.304 RESID 41 (V): N 117.246 117.246 118.914 -1.668 RESID 41 (V): HA 4.306 4.306 3.682 0.624 RESID 41 (V): C 176.704 176.704 178.237 -1.533 RESID 41 (V): CA 65.839 65.839 66.232 -0.393 RESID 41 (V): CB 33.639 33.639 31.845 1.794 RESID 41 (V): H 7.678 7.678 7.621 0.057 RESID 42 (L): N 117.179 117.179 117.243 -0.064 RESID 42 (L): HA 3.948 3.948 4.107 -0.159 RESID 42 (L): C 175.837 175.837 176.854 -1.017 RESID 42 (L): CA 57.296 57.296 55.922 1.374 RESID 42 (L): CB 41.115 41.115 42.120 -1.005 RESID 42 (L): H 8.882 8.882 8.460 0.422 RESID 43 (S): N 105.494 105.494 112.348 -6.854 RESID 43 (S): HA 4.408 4.408 4.400 0.008 RESID 43 (S): C 175.397 175.397 174.865 0.532 RESID 43 (S): CA 57.144 57.144 58.013 -0.869 RESID 43 (S): CB 64.117 64.117 63.708 0.409 RESID 43 (S): H 6.785 6.785 7.415 -0.630 RESID 44 (D): N 126.617 126.617 124.259 2.358 RESID 44 (D): HA 4.811 4.811 4.606 0.205 RESID 44 (D): C 175.644 175.644 175.652 -0.008 RESID 44 (D): CA 52.673 52.673 53.905 -1.232 RESID 44 (D): CB 43.673 43.673 42.084 1.589 RESID 44 (D): H 7.443 7.443 7.387 0.056 RESID 45 (P): HA 4.352 4.352 4.183 0.170 RESID 45 (P): C 178.792 178.792 178.397 0.395 RESID 45 (P): CA 65.759 65.759 65.561 0.198 RESID 45 (P): CB 32.339 32.339 31.956 0.383 RESID 46 (G): N 107.270 107.270 105.357 1.913 RESID 46 (G): C 176.799 176.799 176.503 0.296 RESID 46 (G): CA 47.028 47.028 46.853 0.175 RESID 46 (G): H 8.161 8.161 8.147 0.014 RESID 47 (V): N 124.473 124.473 121.673 2.800 RESID 47 (V): HA 3.595 3.595 3.679 -0.084 RESID 47 (V): C 177.886 177.886 178.095 -0.209 RESID 47 (V): CA 66.500 66.500 65.794 0.706 RESID 47 (V): CB 32.425 32.425 30.981 1.444 RESID 47 (V): H 8.344 8.344 8.530 -0.186 RESID 48 (S): N 113.807 113.807 115.738 -1.931 RESID 48 (S): HA 4.053 4.053 4.112 -0.059 RESID 48 (S): C 176.889 176.889 176.563 0.326 RESID 48 (S): CA 62.777 62.777 61.612 1.165 RESID 48 (S): CB 62.884 62.884 63.003 -0.119 RESID 48 (S): H 9.023 9.023 8.816 0.207 RESID 49 (R): N 119.875 119.875 120.072 -0.197 RESID 49 (R): HA 4.164 4.164 4.104 0.060 RESID 49 (R): C 179.398 179.398 178.884 0.514 RESID 49 (R): CA 59.558 59.558 59.049 0.509 RESID 49 (R): CB 30.247 30.247 30.065 0.182 RESID 49 (R): H 8.081 8.081 8.029 0.052 RESID 50 (L): N 121.717 121.717 119.306 2.411 RESID 50 (L): HA 4.379 4.379 4.172 0.207 RESID 50 (L): C 179.482 179.482 178.232 1.250 RESID 50 (L): CA 58.206 58.206 57.318 0.888 RESID 50 (L): CB 41.835 41.835 41.893 -0.058 RESID 50 (L): H 7.291 7.291 7.748 -0.457 RESID 51 (L): N 118.677 118.677 118.988 -0.311 RESID 51 (L): HA 4.290 4.290 4.096 0.194 RESID 51 (L): C 179.233 179.233 179.323 -0.090 RESID 51 (L): CA 58.343 58.343 57.037 1.306 RESID 51 (L): CB 42.386 42.386 40.749 1.637 RESID 51 (L): H 8.358 8.358 7.184 1.174 RESID 52 (E): N 116.437 116.437 117.945 -1.508 RESID 52 (E): HA 4.168 4.168 3.945 0.223 RESID 52 (E): C 178.898 178.898 178.605 0.293 RESID 52 (E): CA 58.993 58.993 59.226 -0.233 RESID 52 (E): CB 30.205 30.205 29.156 1.049 RESID 52 (E): H 8.715 8.715 8.700 0.015 RESID 53 (A): N 119.092 119.092 119.399 -0.307 RESID 53 (A): HA 4.427 4.427 4.210 0.217 RESID 53 (A): C 180.298 180.298 178.265 2.033 RESID 53 (A): CA 54.563 54.563 54.428 0.135 RESID 53 (A): CB 20.218 20.218 19.490 0.728 RESID 53 (A): H 7.782 7.782 8.232 -0.450 RESID 54 (R): N 111.562 111.562 113.114 -1.552 RESID 54 (R): HA 4.655 4.655 4.480 0.175 RESID 54 (R): C 175.560 175.560 174.393 1.167 RESID 54 (R): CA 55.031 55.031 55.121 -0.090 RESID 54 (R): CB 33.337 33.337 30.300 3.037 RESID 54 (R): H 7.740 7.740 7.773 -0.033 RESID 55 (F): N 117.038 117.038 120.731 -3.693 RESID 55 (F): HA 5.662 5.662 5.604 0.058 RESID 55 (F): CA 56.828 56.828 56.925 -0.097 RESID 55 (F): CB 43.282 43.282 43.011 0.272 RESID 55 (F): H 8.555 8.555 8.253 0.302 RESID 56 (V): N 121.038 121.038 123.854 -2.816 RESID 56 (V): HA 4.325 4.325 4.287 0.038 RESID 56 (V): C 175.305 175.305 175.002 0.303 RESID 56 (V): CA 62.946 62.946 61.723 1.223 RESID 56 (V): CB 34.505 34.505 32.978 1.527 RESID 56 (V): H 8.817 8.817 9.395 -0.578 RESID 57 (V): N 125.781 125.781 129.137 -3.356 RESID 57 (V): HA 4.976 4.976 4.257 0.719 RESID 57 (V): C 174.535 174.535 174.502 0.033 RESID 57 (V): CA 61.390 61.390 61.660 -0.270 RESID 57 (V): CB 32.936 32.936 31.346 1.590 RESID 57 (V): H 9.498 9.498 8.207 1.291 RESID 58 (A): N 128.137 128.137 131.487 -3.350 RESID 58 (A): HA 5.621 5.621 5.586 0.035 RESID 58 (A): C 175.953 175.953 176.992 -1.039 RESID 58 (A): CA 48.764 48.764 49.603 -0.839 RESID 58 (A): CB 21.715 21.715 20.659 1.056 RESID 58 (A): H 9.062 9.062 9.207 -0.145 RESID 59 (S): N 117.343 117.343 120.919 -3.576 RESID 59 (S): HA 4.693 4.693 4.946 -0.253 RESID 59 (S): C 174.092 174.092 174.316 -0.224 RESID 59 (S): CA 56.135 56.135 57.488 -1.353 RESID 59 (S): CB 63.731 63.731 63.190 0.541 RESID 59 (S): H 8.676 8.676 9.051 -0.375 RESID 60 (V): N 129.829 129.829 128.369 1.460 RESID 60 (V): HA 3.929 3.929 4.154 -0.225 RESID 60 (V): C 172.999 172.999 174.343 -1.344 RESID 60 (V): CA 61.522 61.522 61.530 -0.008 RESID 60 (V): CB 33.335 33.335 32.301 1.034 RESID 60 (V): H 8.716 8.716 8.638 0.078 RESID 61 (S): N 119.457 119.457 123.424 -3.967 RESID 61 (S): HA 4.211 4.211 4.090 0.121 RESID 61 (S): C 178.511 178.511 175.353 3.158 RESID 61 (S): CA 55.404 55.404 57.230 -1.826 RESID 61 (S): CB 63.080 63.080 63.300 -0.220 RESID 61 (S): H 8.250 8.250 8.546 -0.296 RESID 62 (V): N 123.331 123.331 125.571 -2.240 RESID 62 (V): HA 4.041 4.041 3.810 0.231 RESID 62 (V): C 174.434 174.434 176.254 -1.820 RESID 62 (V): CA 62.777 62.777 64.220 -1.443 RESID 62 (V): CB 29.867 29.867 31.397 -1.530 RESID 62 (V): H 8.954 8.954 8.734 0.220 RESID 63 (D): N 119.953 119.953 118.621 1.332 RESID 63 (D): HA 4.719 4.719 4.442 0.277 RESID 63 (D): C 175.930 175.930 176.596 -0.666 RESID 63 (D): CA 54.930 54.930 56.190 -1.260 RESID 63 (D): CB 41.218 41.218 41.051 0.167 RESID 63 (D): H 7.966 7.966 8.459 -0.493 RESID 64 (T): N 108.822 108.822 109.754 -0.932 RESID 64 (T): HA 4.963 4.963 4.811 0.152 RESID 64 (T): C 173.012 173.012 173.315 -0.303 RESID 64 (T): CA 58.176 58.176 58.553 -0.377 RESID 64 (T): CB 70.326 70.326 69.879 0.447 RESID 64 (T): H 7.315 7.315 7.459 -0.144 RESID 65 (P): HA 4.288 4.288 4.407 -0.119 RESID 65 (P): C 180.307 180.307 178.397 1.910 RESID 65 (P): CA 65.841 65.841 65.838 0.003 RESID 65 (P): CB 31.961 31.961 31.759 0.203 RESID 66 (E): N 118.398 118.398 118.077 0.321 RESID 66 (E): HA 4.161 4.161 4.154 0.007 RESID 66 (E): C 179.940 179.940 178.938 1.002 RESID 66 (E): CA 59.939 59.939 59.626 0.313 RESID 66 (E): CB 28.871 28.871 27.821 1.050 RESID 66 (E): H 9.304 9.304 8.934 0.370 RESID 67 (G): N 110.592 110.592 108.270 2.322 RESID 67 (G): C 176.529 176.529 176.329 0.200 RESID 67 (G): CA 46.864 46.864 46.008 0.856 RESID 67 (G): H 8.172 8.172 7.803 0.369 RESID 68 (Q): N 121.948 121.948 121.850 0.098 RESID 68 (Q): HA 4.013 4.013 3.910 0.103 RESID 68 (Q): C 179.366 179.366 178.248 1.118 RESID 68 (Q): CA 59.191 59.191 59.194 -0.002 RESID 68 (Q): CB 27.934 27.934 28.571 -0.637 RESID 68 (Q): H 8.504 8.504 8.596 -0.092 RESID 69 (E): N 120.280 120.280 120.923 -0.643 RESID 69 (E): HA 4.170 4.170 4.073 0.097 RESID 69 (E): C 179.360 179.360 178.731 0.629 RESID 69 (E): CA 59.490 59.490 59.157 0.333 RESID 69 (E): CB 28.931 28.931 29.105 -0.174 RESID 69 (E): H 7.815 7.815 8.588 -0.773 RESID 70 (L): N 121.041 121.041 120.053 0.988 RESID 70 (L): HA 4.116 4.116 4.092 0.024 RESID 70 (L): C 178.961 178.961 179.275 -0.314 RESID 70 (L): CA 58.193 58.193 57.722 0.471 RESID 70 (L): CB 42.727 42.727 40.776 1.951 RESID 70 (L): H 7.758 7.758 7.688 0.070 RESID 71 (A): N 122.094 122.094 122.274 -0.180 RESID 71 (A): HA 3.573 3.573 3.959 -0.386 RESID 71 (A): C 179.966 179.966 179.417 0.549 RESID 71 (A): CA 55.038 55.038 55.538 -0.500 RESID 71 (A): CB 17.419 17.419 18.542 -1.123 RESID 71 (A): H 8.745 8.745 8.732 0.013 RESID 72 (R): N 118.463 118.463 118.104 0.359 RESID 72 (R): HA 4.121 4.121 4.035 0.086 RESID 72 (R): C 180.905 180.905 178.178 2.727 RESID 72 (R): CA 59.524 59.524 58.998 0.526 RESID 72 (R): CB 30.302 30.302 29.781 0.521 RESID 72 (R): H 7.862 7.862 8.169 -0.307 RESID 73 (R): N 122.223 122.223 121.237 0.986 RESID 73 (R): HA 3.958 3.958 4.044 -0.086 RESID 73 (R): C 178.562 178.562 178.378 0.184 RESID 73 (R): CA 59.538 59.538 59.093 0.445 RESID 73 (R): CB 30.191 30.191 30.371 -0.180 RESID 73 (R): H 8.189 8.189 8.188 0.001 RESID 74 (Y): N 114.319 114.319 115.532 -1.213 RESID 74 (Y): HA 4.401 4.401 4.569 -0.168 RESID 74 (Y): C 174.321 174.321 174.799 -0.478 RESID 74 (Y): CA 59.784 59.784 58.902 0.882 RESID 74 (Y): CB 39.264 39.264 38.622 0.642 RESID 74 (Y): H 8.047 8.047 8.344 -0.297 RESID 75 (R): N 119.572 119.572 115.575 3.997 RESID 75 (R): HA 3.869 3.869 3.984 -0.115 RESID 75 (R): C 175.880 175.880 174.377 1.503 RESID 75 (R): CA 56.840 56.840 56.512 0.328 RESID 75 (R): CB 26.508 26.508 26.770 -0.262 RESID 75 (R): H 7.865 7.865 7.610 0.255 RESID 76 (V): N 119.885 119.885 121.251 -1.366 RESID 76 (V): HA 3.791 3.791 4.236 -0.445 RESID 76 (V): C 176.374 176.374 173.791 2.583 RESID 76 (V): CA 60.756 60.756 59.605 1.151 RESID 76 (V): CB 31.913 31.913 32.345 -0.432 RESID 76 (V): H 8.024 8.024 8.300 -0.276 RESID 77 (P): HA 4.397 4.397 4.708 -0.311 RESID 77 (P): C 175.829 175.829 176.631 -0.802 RESID 77 (P): CA 63.462 63.462 61.927 1.535 RESID 77 (P): CB 31.757 31.757 32.533 -0.776 RESID 78 (G): N 105.453 105.453 111.550 -6.097 RESID 78 (G): C 171.794 171.794 173.273 -1.479 RESID 78 (G): CA 44.609 44.609 45.045 -0.436 RESID 78 (G): H 6.725 6.725 8.325 -1.600 RESID 79 (T): N 110.056 110.056 116.139 -6.083 RESID 79 (T): HA 4.886 4.886 4.069 0.817 RESID 79 (T): CA 57.957 57.957 63.150 -5.193 RESID 79 (T): CB 70.685 70.685 68.709 1.976 RESID 79 (T): H 8.771 8.771 7.888 0.883 RESID 80 (P): HA 5.079 5.079 4.597 0.482 RESID 80 (P): C 176.536 176.536 175.788 0.748 RESID 80 (P): CA 62.559 62.559 62.093 0.466 RESID 80 (P): CB 35.671 35.671 32.372 3.299 RESID 81 (T): N 116.755 116.755 119.643 -2.888 RESID 81 (T): HA 5.425 5.425 5.051 0.374 RESID 81 (T): C 171.960 171.960 173.148 -1.188 RESID 81 (T): CA 63.540 63.540 61.539 2.001 RESID 81 (T): CB 71.840 71.840 71.779 0.061 RESID 81 (T): H 8.176 8.176 7.830 0.346 RESID 82 (F): N 126.263 126.263 126.074 0.189 RESID 82 (F): HA 5.636 5.636 5.357 0.279 RESID 82 (F): C 174.738 174.738 174.641 0.097 RESID 82 (F): CA 55.770 55.770 55.866 -0.096 RESID 82 (F): CB 41.280 41.280 41.116 0.164 RESID 82 (F): H 9.540 9.540 9.153 0.387 RESID 83 (V): N 123.703 123.703 122.736 0.967 RESID 83 (V): HA 4.541 4.541 4.786 -0.245 RESID 83 (V): C 174.159 174.159 174.813 -0.654 RESID 83 (V): CA 62.029 62.029 61.206 0.823 RESID 83 (V): CB 35.107 35.107 33.133 1.974 RESID 83 (V): H 9.208 9.208 8.879 0.329 RESID 84 (F): N 126.003 126.003 127.914 -1.911 RESID 84 (F): HA 5.810 5.810 5.550 0.260 RESID 84 (F): C 175.481 175.481 175.177 0.304 RESID 84 (F): CA 57.253 57.253 56.772 0.481 RESID 84 (F): CB 41.812 41.812 40.101 1.711 RESID 84 (F): H 8.878 8.878 9.072 -0.194 RESID 85 (L): N 123.597 123.597 124.024 -0.427 RESID 85 (L): HA 5.894 5.894 5.575 0.319 RESID 85 (L): C 176.528 176.528 176.473 0.055 RESID 85 (L): CA 53.370 53.370 53.714 -0.344 RESID 85 (L): CB 48.199 48.199 44.236 3.963 RESID 85 (L): H 9.604 9.604 9.136 0.468 RESID 86 (V): N 118.274 118.274 123.606 -5.332 RESID 86 (V): HA 5.218 5.218 4.656 0.562 RESID 86 (V): CA 57.561 57.561 59.340 -1.779 RESID 86 (V): CB 35.493 35.493 33.767 1.726 RESID 86 (V): H 9.457 9.457 9.362 0.095 RESID 87 (P): HA 3.948 3.948 4.283 -0.335 RESID 87 (P): C 177.132 177.132 176.064 1.068 RESID 87 (P): CA 62.363 62.363 61.374 0.989 RESID 87 (P): CB 30.658 30.658 30.482 0.176 RESID 88 (K): N 124.554 124.554 121.278 3.276 RESID 88 (K): HA 4.279 4.279 4.327 -0.048 RESID 88 (K): C 175.739 175.739 176.147 -0.408 RESID 88 (K): CA 55.650 55.650 55.719 -0.069 RESID 88 (K): CB 34.698 34.698 34.590 0.109 RESID 88 (K): H 8.119 8.119 8.360 -0.241 RESID 89 (A): N 130.786 130.786 126.143 4.643 RESID 89 (A): HA 3.970 3.970 3.982 -0.012 RESID 89 (A): C 176.947 176.947 177.116 -0.169 RESID 89 (A): CA 53.190 53.190 54.010 -0.820 RESID 89 (A): CB 17.379 17.379 17.658 -0.279 RESID 89 (A): H 9.128 9.128 8.749 0.379 RESID 90 (G): N 106.698 106.698 106.736 -0.038 RESID 90 (G): C 173.352 173.352 173.015 0.337 RESID 90 (G): CA 45.586 45.586 45.195 0.391 RESID 90 (G): H 8.393 8.393 8.172 0.221 RESID 91 (A): N 125.038 125.038 122.120 2.918 RESID 91 (A): HA 4.577 4.577 4.682 -0.105 RESID 91 (A): C 175.940 175.940 174.242 1.698 RESID 91 (A): CA 50.462 50.462 51.556 -1.094 RESID 91 (A): CB 20.652 20.652 20.791 -0.140 RESID 91 (A): H 7.788 7.788 7.768 0.020 RESID 92 (W): N 120.760 120.760 119.389 1.371 RESID 92 (W): HA 5.140 5.140 5.275 -0.135 RESID 92 (W): C 175.960 175.960 176.284 -0.324 RESID 92 (W): CA 56.851 56.851 56.350 0.501 RESID 92 (W): CB 32.673 32.673 31.458 1.215 RESID 92 (W): H 8.235 8.235 8.401 -0.166 RESID 93 (E): N 124.341 124.341 124.286 0.055 RESID 93 (E): HA 4.861 4.861 4.723 0.138 RESID 93 (E): C 175.515 175.515 175.554 -0.039 RESID 93 (E): CA 54.779 54.779 54.925 -0.146 RESID 93 (E): CB 33.192 33.192 32.636 0.556 RESID 93 (E): H 9.264 9.264 9.140 0.124 RESID 94 (E): N 126.987 126.987 129.416 -2.429 RESID 94 (E): HA 5.197 5.197 4.599 0.598 RESID 94 (E): C 177.604 177.604 176.304 1.300 RESID 94 (E): CA 56.604 56.604 57.086 -0.482 RESID 94 (E): CB 30.078 30.078 29.415 0.663 RESID 94 (E): H 9.123 9.123 9.202 -0.079 RESID 95 (V): N 122.004 122.004 126.814 -4.810 RESID 95 (V): HA 4.692 4.692 4.182 0.510 RESID 95 (V): C 175.719 175.719 174.264 1.455 RESID 95 (V): CA 61.335 61.335 62.073 -0.738 RESID 95 (V): CB 33.265 33.265 33.329 -0.064 RESID 95 (V): H 9.099 9.099 8.823 0.276 RESID 96 (G): N 107.961 107.961 105.457 2.504 RESID 96 (G): C 171.052 171.052 171.524 -0.472 RESID 96 (G): CA 46.112 46.112 45.582 0.530 RESID 96 (G): H 7.754 7.754 7.436 0.318 RESID 97 (R): N 117.467 117.467 126.528 -9.061 RESID 97 (R): HA 5.677 5.677 5.653 0.024 RESID 97 (R): C 174.403 174.403 175.136 -0.733 RESID 97 (R): CA 55.626 55.626 55.118 0.508 RESID 97 (R): CB 34.313 34.313 32.357 1.956 RESID 97 (R): H 8.489 8.489 8.481 0.008 RESID 98 (L): N 122.922 122.922 126.926 -4.004 RESID 98 (L): HA 4.925 4.925 4.917 0.008 RESID 98 (L): C 174.871 174.871 174.898 -0.027 RESID 98 (L): CA 53.971 53.971 53.938 0.033 RESID 98 (L): CB 46.542 46.542 46.510 0.032 RESID 98 (L): H 9.504 9.504 9.214 0.290 RESID 99 (F): N 124.212 124.212 123.721 0.491 RESID 99 (F): HA 5.648 5.648 5.303 0.345 RESID 99 (F): CA 55.751 55.751 56.761 -1.010 RESID 99 (F): CB 41.232 41.232 41.298 -0.066 RESID 99 (F): H 9.146 9.146 9.034 0.112 RESID 100 (G): N 116.438 116.438 112.723 3.715 RESID 100 (G): C 173.343 173.343 173.699 -0.356 RESID 100 (G): CA 43.436 43.436 44.511 -1.075 RESID 100 (G): H 8.464 8.464 8.574 -0.110 RESID 101 (S): N 112.597 112.597 112.071 0.526 RESID 101 (S): HA 4.616 4.616 4.305 0.311 RESID 101 (S): C 175.075 175.075 174.146 0.929 RESID 101 (S): CA 58.288 58.288 59.714 -1.426 RESID 101 (S): CB 64.305 64.305 62.625 1.680 RESID 101 (S): H 8.366 8.366 8.814 -0.448 RESID 102 (R): N 119.662 119.662 121.893 -2.231 RESID 102 (R): HA 4.931 4.931 4.408 0.523 RESID 102 (R): CA 52.820 52.820 55.125 -2.305 RESID 102 (R): CB 31.442 31.442 30.356 1.086 RESID 102 (R): H 7.767 7.767 7.924 -0.157 RESID 103 (P): HA 4.551 4.551 4.459 0.092 RESID 103 (P): C 177.345 177.345 178.099 -0.754 RESID 103 (P): CA 62.076 62.076 62.845 -0.769 RESID 103 (P): CB 32.868 32.868 32.505 0.363 RESID 104 (R): N 121.205 121.205 122.267 -1.062 RESID 104 (R): HA 3.932 3.932 4.069 -0.137 RESID 104 (R): C 177.368 177.368 177.994 -0.626 RESID 104 (R): CA 60.911 60.911 59.448 1.463 RESID 104 (R): CB 30.164 30.164 29.320 0.844 RESID 104 (R): H 8.986 8.986 8.816 0.170 RESID 105 (A): N 119.508 119.508 122.311 -2.803 RESID 105 (A): HA 4.109 4.109 4.145 -0.036 RESID 105 (A): C 181.065 181.065 180.161 0.904 RESID 105 (A): CA 55.745 55.745 55.034 0.711 RESID 105 (A): CB 18.296 18.296 17.898 0.398 RESID 105 (A): H 9.033 9.033 8.644 0.389 RESID 106 (E): N 117.537 117.537 118.647 -1.110 RESID 106 (E): HA 4.129 4.129 4.178 -0.049 RESID 106 (E): C 178.041 178.041 178.803 -0.762 RESID 106 (E): CA 58.793 58.793 58.470 0.323 RESID 106 (E): CB 30.234 30.234 29.524 0.710 RESID 106 (E): H 7.201 7.201 7.719 -0.518 RESID 107 (F): N 120.721 120.721 122.198 -1.477 RESID 107 (F): HA 4.184 4.184 4.113 0.071 RESID 107 (F): C 177.235 177.235 177.387 -0.152 RESID 107 (F): CA 61.743 61.743 61.894 -0.151 RESID 107 (F): CB 40.083 40.083 39.224 0.859 RESID 107 (F): H 8.555 8.555 8.200 0.355 RESID 108 (L): N 117.219 117.219 118.495 -1.276 RESID 108 (L): HA 3.831 3.831 3.840 -0.009 RESID 108 (L): C 178.406 178.406 178.943 -0.537 RESID 108 (L): CA 58.484 58.484 57.779 0.705 RESID 108 (L): CB 42.152 42.152 41.498 0.654 RESID 108 (L): H 8.364 8.364 9.040 -0.676 RESID 109 (K): N 118.680 118.680 120.377 -1.697 RESID 109 (K): HA 3.901 3.901 3.926 -0.025 RESID 109 (K): C 179.696 179.696 178.866 0.830 RESID 109 (K): CA 60.182 60.182 59.443 0.739 RESID 109 (K): CB 32.266 32.266 32.019 0.247 RESID 109 (K): H 7.330 7.330 7.679 -0.349 RESID 110 (E): N 119.802 119.802 119.211 0.591 RESID 110 (E): HA 3.961 3.961 4.000 -0.039 RESID 110 (E): C 179.903 179.903 178.871 1.032 RESID 110 (E): CA 59.124 59.124 58.793 0.331 RESID 110 (E): CB 28.772 28.772 29.356 -0.584 RESID 110 (E): H 8.077 8.077 8.032 0.045 RESID 111 (L): N 120.129 120.129 120.540 -0.411 RESID 111 (L): HA 3.532 3.532 3.444 0.088 RESID 111 (L): C 179.792 179.792 178.352 1.440 RESID 111 (L): CA 57.434 57.434 57.357 0.077 RESID 111 (L): CB 42.728 42.728 41.659 1.069 RESID 111 (L): H 8.341 8.341 8.303 0.038 RESID 112 (R): N 118.350 118.350 119.482 -1.132 RESID 112 (R): HA 3.896 3.896 3.894 0.002 RESID 112 (R): C 179.446 179.446 178.136 1.310 RESID 112 (R): CA 60.323 60.323 58.719 1.604 RESID 112 (R): CB 29.878 29.878 29.471 0.407 RESID 112 (R): H 8.166 8.166 7.990 0.176 RESID 113 (Q): N 118.358 118.358 118.933 -0.575 RESID 113 (Q): HA 4.093 4.093 4.040 0.053 RESID 113 (Q): C 179.137 179.137 178.267 0.870 RESID 113 (Q): CA 58.831 58.831 58.699 0.132 RESID 113 (Q): CB 28.470 28.470 28.094 0.376 RESID 113 (Q): H 7.842 7.842 7.701 0.141 RESID 114 (V): N 120.174 120.174 121.464 -1.290 RESID 114 (V): HA 3.651 3.651 3.676 -0.025 RESID 114 (V): C 177.853 177.853 178.146 -0.293 RESID 114 (V): CA 66.063 66.063 66.930 -0.867 RESID 114 (V): CB 31.239 31.239 31.016 0.223 RESID 114 (V): H 7.947 7.947 7.846 0.101 RESID 115 (C): N 117.549 117.549 118.642 -1.093 RESID 115 (C): HA 4.080 4.080 4.240 -0.160 RESID 115 (C): C 177.204 177.204 176.660 0.544 RESID 115 (C): CA 63.574 63.574 62.603 0.971 RESID 115 (C): CB 26.757 26.757 25.937 0.820 RESID 115 (C): H 7.801 7.801 8.082 -0.281 RESID 116 (V): N 119.053 119.053 120.517 -1.464 RESID 116 (V): HA 3.853 3.853 3.746 0.107 RESID 116 (V): C 178.840 178.840 177.453 1.387 RESID 116 (V): CA 65.442 65.442 66.378 -0.936 RESID 116 (V): CB 31.908 31.908 32.023 -0.115 RESID 116 (V): H 7.465 7.465 7.505 -0.040 RESID 117 (K): N 121.003 121.003 120.637 0.366 RESID 117 (K): HA 4.176 4.176 4.221 -0.045 RESID 117 (K): C 178.689 178.689 179.382 -0.693 RESID 117 (K): CA 58.555 58.555 59.537 -0.982 RESID 117 (K): CB 32.718 32.718 32.185 0.533 RESID 117 (K): H 7.915 7.915 8.437 -0.522 RESID 118 (G): N 106.132 106.132 105.271 0.861 RESID 118 (G): C 174.909 174.909 175.464 -0.555 RESID 118 (G): CA 45.964 45.964 46.890 -0.926 RESID 118 (G): H 8.472 8.472 8.149 0.323 RESID 119 (G): N 107.977 107.977 108.706 -0.729 RESID 119 (G): C 174.631 174.631 173.956 0.675 RESID 119 (G): CA 45.966 45.966 44.796 1.170 RESID 119 (G): H 7.791 7.791 7.590 0.201 RESID 120 (A): N 123.981 123.981 123.656 0.325 RESID 120 (A): HA 4.413 4.413 4.974 -0.561 RESID 120 (A): C 178.143 178.143 177.394 0.749 RESID 120 (A): CA 52.816 52.816 51.107 1.709 RESID 120 (A): CB 19.102 19.102 19.149 -0.047 RESID 120 (A): H 8.171 8.171 8.326 -0.155 RESID 121 (C): N 117.342 117.342 120.364 -3.022 RESID 121 (C): HA 4.510 4.510 4.615 -0.105 RESID 121 (C): C 175.318 175.318 175.409 -0.091 RESID 121 (C): CA 58.974 58.974 58.672 0.302 RESID 121 (C): CB 28.109 28.109 27.944 0.165 RESID 121 (C): H 8.200 8.200 8.658 -0.458 RESID 122 (G): N 110.351 110.351 108.105 2.246 RESID 122 (G): C 174.299 174.299 174.778 -0.479 RESID 122 (G): CA 45.525 45.525 45.117 0.408 RESID 122 (G): H 8.367 8.367 7.885 0.482 RESID 123 (E): N 120.589 120.589 121.077 -0.488 RESID 123 (E): HA 4.307 4.307 4.273 0.034 RESID 123 (E): C 177.296 177.296 178.328 -1.032 RESID 123 (E): CA 56.830 56.830 56.982 -0.152 RESID 123 (E): CB 30.461 30.461 29.750 0.711 RESID 123 (E): H 8.280 8.280 8.370 -0.090 RESID 124 (G): N 109.521 109.521 109.637 -0.116 RESID 124 (G): C 174.189 174.189 173.819 0.370 RESID 124 (G): CA 45.540 45.540 46.197 -0.657 RESID 124 (G): H 8.465 8.465 8.534 -0.069 RESID 125 (H): N 118.418 118.418 117.298 1.120 RESID 125 (H): CA 55.971 55.971 56.155 -0.184 RESID 125 (H): CB 30.073 30.073 32.139 -2.066 RESID 125 (H): H 8.244 8.244 8.746 -0.502 N HA C CA CB H RESID 3 (L): ----- -0.313 -1.506 -0.425 0.356 ----- RESID 4 (R): -0.689 -0.121 -0.910 -0.032 1.472 -0.007 RESID 5 (W): -3.888 -0.469 0.101 -1.211 0.562 -0.152 RESID 6 (Y): -1.600 -0.010 ----- 1.080 -0.269 -0.554 RESID 7 (P): ----- 0.203 0.436 0.200 0.121 ----- RESID 8 (Y): -1.060 0.006 ----- -0.104 0.882 0.215 RESID 9 (P): ----- 0.020 1.592 0.385 -0.568 ----- RESID 10 (E): 0.133 0.017 -0.090 0.069 1.198 -1.327 RESID 11 (A): -0.818 -0.376 -0.955 -0.829 0.694 -0.149 RESID 12 (L): -3.068 -0.272 0.450 0.546 -0.616 -0.221 RESID 13 (A): -2.437 0.025 1.898 0.167 -0.077 -0.378 RESID 14 (L): -0.053 -0.101 0.473 -0.463 1.107 -0.518 RESID 15 (A): 1.213 -0.126 1.106 0.840 1.292 0.757 RESID 16 (Q): -3.232 -0.103 0.451 0.400 0.023 0.185 RESID 17 (A): -0.422 -0.106 1.103 0.764 -0.672 -0.798 RESID 18 (H): -2.729 0.123 -0.501 -0.014 0.141 0.123 RESID 19 (G): 3.204 ----- 0.809 1.939 ----- -0.153 RESID 20 (R): -0.314 0.059 -0.332 0.724 1.708 0.009 RESID 21 (M): -1.964 0.060 0.576 1.334 -0.680 -1.342 RESID 22 (V): -0.374 0.552 1.575 -0.748 2.165 0.080 RESID 23 (M): -2.431 0.113 -0.204 -0.104 2.895 -0.302 RESID 24 (V): -0.262 0.381 0.115 -0.308 0.362 0.919 RESID 25 (Y): -0.873 0.290 -0.552 -2.983 -0.134 0.061 RESID 26 (F): -0.644 0.510 -0.597 -0.248 0.846 0.181 RESID 27 (H): -1.275 0.217 -0.329 -0.309 2.343 -0.765 RESID 28 (S): -4.275 0.132 2.448 0.936 0.077 -1.115 RESID 29 (E): 5.003 -0.118 1.203 0.772 1.154 1.065 RESID 30 (H): -3.165 -0.075 -1.568 -0.833 -0.808 0.607 RESID 31 (C): 3.719 0.130 0.589 -0.120 3.894 -0.443 RESID 32 (P): ----- -0.099 2.141 -0.276 0.039 ----- RESID 33 (Y): 6.282 -0.003 2.400 1.447 -0.177 0.039 RESID 34 (C): 8.290 0.342 0.381 1.985 1.399 0.733 RESID 35 (Q): -0.193 0.200 ----- 0.519 0.462 -0.719 RESID 36 (Q): ----- 0.078 0.741 1.358 -0.097 ----- RESID 37 (M): -2.149 0.401 2.091 -0.714 -2.287 0.715 RESID 38 (N): 5.729 0.038 1.039 0.259 -0.969 0.569 RESID 39 (T): -0.453 -0.080 1.126 0.505 0.803 0.703 RESID 40 (F): -1.985 0.283 -0.805 -1.544 1.725 0.304 RESID 41 (V): -1.668 0.624 -1.533 -0.393 1.794 0.057 RESID 42 (L): -0.064 -0.159 -1.017 1.374 -1.005 0.422 RESID 43 (S): -6.854 0.008 0.532 -0.869 0.409 -0.630 RESID 44 (D): 2.358 0.205 -0.008 -1.232 1.589 0.056 RESID 45 (P): ----- 0.170 0.395 0.198 0.383 ----- RESID 46 (G): 1.913 ----- 0.296 0.175 ----- 0.014 RESID 47 (V): 2.800 -0.084 -0.209 0.706 1.444 -0.186 RESID 48 (S): -1.931 -0.059 0.326 1.165 -0.119 0.207 RESID 49 (R): -0.197 0.060 0.514 0.509 0.182 0.052 RESID 50 (L): 2.411 0.207 1.250 0.888 -0.058 -0.457 RESID 51 (L): -0.311 0.194 -0.090 1.306 1.637 1.174 RESID 52 (E): -1.508 0.223 0.293 -0.233 1.049 0.015 RESID 53 (A): -0.307 0.217 2.033 0.135 0.728 -0.450 RESID 54 (R): -1.552 0.175 1.167 -0.090 3.037 -0.033 RESID 55 (F): -3.693 0.058 ----- -0.097 0.272 0.302 RESID 56 (V): -2.816 0.038 0.303 1.223 1.527 -0.578 RESID 57 (V): -3.356 0.719 0.033 -0.270 1.590 1.291 RESID 58 (A): -3.350 0.035 -1.039 -0.839 1.056 -0.145 RESID 59 (S): -3.576 -0.253 -0.224 -1.353 0.541 -0.375 RESID 60 (V): 1.460 -0.225 -1.344 -0.008 1.034 0.078 RESID 61 (S): -3.967 0.121 3.158 -1.826 -0.220 -0.296 RESID 62 (V): -2.240 0.231 -1.820 -1.443 -1.530 0.220 RESID 63 (D): 1.332 0.277 -0.666 -1.260 0.167 -0.493 RESID 64 (T): -0.932 0.152 -0.303 -0.377 0.447 -0.144 RESID 65 (P): ----- -0.119 1.910 0.003 0.203 ----- RESID 66 (E): 0.321 0.007 1.002 0.313 1.050 0.370 RESID 67 (G): 2.322 ----- 0.200 0.856 ----- 0.369 RESID 68 (Q): 0.098 0.103 1.118 -0.002 -0.637 -0.092 RESID 69 (E): -0.643 0.097 0.629 0.333 -0.174 -0.773 RESID 70 (L): 0.988 0.024 -0.314 0.471 1.951 0.070 RESID 71 (A): -0.180 -0.386 0.549 -0.500 -1.123 0.013 RESID 72 (R): 0.359 0.086 2.727 0.526 0.521 -0.307 RESID 73 (R): 0.986 -0.086 0.184 0.445 -0.180 0.001 RESID 74 (Y): -1.213 -0.168 -0.478 0.882 0.642 -0.297 RESID 75 (R): 3.997 -0.115 1.503 0.328 -0.262 0.255 RESID 76 (V): -1.366 -0.445 2.583 1.151 -0.432 -0.276 RESID 77 (P): ----- -0.311 -0.802 1.535 -0.776 ----- RESID 78 (G): -6.097 ----- -1.479 -0.436 ----- -1.600 RESID 79 (T): -6.083 0.817 ----- -5.193 1.976 0.883 RESID 80 (P): ----- 0.482 0.748 0.466 3.299 ----- RESID 81 (T): -2.888 0.374 -1.188 2.001 0.061 0.346 RESID 82 (F): 0.189 0.279 0.097 -0.096 0.164 0.387 RESID 83 (V): 0.967 -0.245 -0.654 0.823 1.974 0.329 RESID 84 (F): -1.911 0.260 0.304 0.481 1.711 -0.194 RESID 85 (L): -0.427 0.319 0.055 -0.344 3.963 0.468 RESID 86 (V): -5.332 0.562 ----- -1.779 1.726 0.095 RESID 87 (P): ----- -0.335 1.068 0.989 0.176 ----- RESID 88 (K): 3.276 -0.048 -0.408 -0.069 0.109 -0.241 RESID 89 (A): 4.643 -0.012 -0.169 -0.820 -0.279 0.379 RESID 90 (G): -0.038 ----- 0.337 0.391 ----- 0.221 RESID 91 (A): 2.918 -0.105 1.698 -1.094 -0.140 0.020 RESID 92 (W): 1.371 -0.135 -0.324 0.501 1.215 -0.166 RESID 93 (E): 0.055 0.138 -0.039 -0.146 0.556 0.124 RESID 94 (E): -2.429 0.598 1.300 -0.482 0.663 -0.079 RESID 95 (V): -4.810 0.510 1.455 -0.738 -0.064 0.276 RESID 96 (G): 2.504 ----- -0.472 0.530 ----- 0.318 RESID 97 (R): -9.061 0.024 -0.733 0.508 1.956 0.008 RESID 98 (L): -4.004 0.008 -0.027 0.033 0.032 0.290 RESID 99 (F): 0.491 0.345 ----- -1.010 -0.066 0.112 RESID 100 (G): 3.715 ----- -0.356 -1.075 ----- -0.110 RESID 101 (S): 0.526 0.311 0.929 -1.426 1.680 -0.448 RESID 102 (R): -2.231 0.523 ----- -2.305 1.086 -0.157 RESID 103 (P): ----- 0.092 -0.754 -0.769 0.363 ----- RESID 104 (R): -1.062 -0.137 -0.626 1.463 0.844 0.170 RESID 105 (A): -2.803 -0.036 0.904 0.711 0.398 0.389 RESID 106 (E): -1.110 -0.049 -0.762 0.323 0.710 -0.518 RESID 107 (F): -1.477 0.071 -0.152 -0.151 0.859 0.355 RESID 108 (L): -1.276 -0.009 -0.537 0.705 0.654 -0.676 RESID 109 (K): -1.697 -0.025 0.830 0.739 0.247 -0.349 RESID 110 (E): 0.591 -0.039 1.032 0.331 -0.584 0.045 RESID 111 (L): -0.411 0.088 1.440 0.077 1.069 0.038 RESID 112 (R): -1.132 0.002 1.310 1.604 0.407 0.176 RESID 113 (Q): -0.575 0.053 0.870 0.132 0.376 0.141 RESID 114 (V): -1.290 -0.025 -0.293 -0.867 0.223 0.101 RESID 115 (C): -1.093 -0.160 0.544 0.971 0.820 -0.281 RESID 116 (V): -1.464 0.107 1.387 -0.936 -0.115 -0.040 RESID 117 (K): 0.366 -0.045 -0.693 -0.982 0.533 -0.522 RESID 118 (G): 0.861 ----- -0.555 -0.926 ----- 0.323 RESID 119 (G): -0.729 ----- 0.675 1.170 ----- 0.201 RESID 120 (A): 0.325 -0.561 0.749 1.709 -0.047 -0.155 RESID 121 (C): -3.022 -0.105 -0.091 0.302 0.165 -0.458 RESID 122 (G): 2.246 ----- -0.479 0.408 ----- 0.482 RESID 123 (E): -0.488 0.034 -1.032 -0.152 0.711 -0.090 RESID 124 (G): -0.116 ----- 0.370 -0.657 ----- -0.069 RESID 125 (H): 1.120 ----- ----- -0.184 -2.066 -0.502 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 112 Average Difference: 0.590 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 134 Average Difference: -0.055 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 114 Average Difference: -0.313 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 124 Average Difference: -0.026 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 113 Average Difference: -0.566 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 112 Average Difference: 0.020 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.620 -0.570 RESID 2 (S): CA 57.351 57.351 57.965 -0.614 RESID 2 (S): CB 63.259 63.259 63.873 -0.614 RESID 3 (L): HA 4.302 4.302 4.604 -0.302 RESID 3 (L): C 175.706 175.706 176.693 -0.987 RESID 3 (L): CA 55.286 55.286 54.759 0.527 RESID 3 (L): CB 42.920 42.920 43.250 -0.330 RESID 4 (R): N 127.222 127.222 123.700 3.522 RESID 4 (R): HA 4.318 4.318 4.302 0.016 RESID 4 (R): C 173.862 173.862 174.742 -0.880 RESID 4 (R): CA 54.980 54.980 54.134 0.846 RESID 4 (R): CB 31.326 31.326 28.906 2.420 RESID 4 (R): H 8.502 8.502 8.135 0.367 RESID 5 (W): N 123.052 123.052 126.121 -3.069 RESID 5 (W): HA 5.000 5.000 5.012 -0.012 RESID 5 (W): C 176.309 176.309 176.221 0.088 RESID 5 (W): CA 54.681 54.681 55.805 -1.124 RESID 5 (W): CB 30.890 30.890 29.720 1.170 RESID 5 (W): H 8.184 8.184 8.299 -0.115 RESID 6 (Y): N 120.957 120.957 123.185 -2.228 RESID 6 (Y): HA 4.979 4.979 5.052 -0.073 RESID 6 (Y): CA 57.184 57.184 55.802 1.382 RESID 6 (Y): CB 41.337 41.337 40.439 0.898 RESID 6 (Y): H 8.818 8.818 9.277 -0.459 RESID 7 (P): HA 4.910 4.910 4.606 0.304 RESID 7 (P): C 177.869 177.869 177.527 0.342 RESID 7 (P): CA 62.578 62.578 62.509 0.069 RESID 7 (P): CB 32.945 32.945 32.671 0.274 RESID 8 (Y): N 122.256 122.256 123.439 -1.183 RESID 8 (Y): HA 4.043 4.043 4.042 0.001 RESID 8 (Y): CA 64.075 64.075 64.275 -0.200 RESID 8 (Y): CB 36.854 36.854 36.055 0.799 RESID 8 (Y): H 9.408 9.408 9.215 0.193 RESID 9 (P): HA 4.042 4.042 4.055 -0.013 RESID 9 (P): C 180.472 180.472 178.812 1.660 RESID 9 (P): CA 66.386 66.386 65.735 0.651 RESID 9 (P): CB 30.526 30.526 31.246 -0.720 RESID 10 (E): N 118.047 118.047 118.320 -0.273 RESID 10 (E): HA 4.054 4.054 4.056 -0.002 RESID 10 (E): C 178.293 178.293 178.201 0.092 RESID 10 (E): CA 59.030 59.030 59.125 -0.095 RESID 10 (E): CB 30.309 30.309 29.364 0.945 RESID 10 (E): H 7.093 7.093 8.582 -1.489 RESID 11 (A): N 121.740 121.740 123.196 -1.456 RESID 11 (A): HA 3.621 3.621 3.955 -0.334 RESID 11 (A): C 178.890 178.890 179.497 -0.607 RESID 11 (A): CA 54.519 54.519 55.414 -0.895 RESID 11 (A): CB 19.045 19.045 18.501 0.544 RESID 11 (A): H 8.447 8.447 8.657 -0.210 RESID 12 (L): N 115.622 115.622 119.118 -3.496 RESID 12 (L): HA 3.451 3.451 3.728 -0.277 RESID 12 (L): C 179.331 179.331 179.006 0.325 RESID 12 (L): CA 58.523 58.523 58.185 0.338 RESID 12 (L): CB 40.445 40.445 40.946 -0.501 RESID 12 (L): H 7.354 7.354 7.599 -0.245 RESID 13 (A): N 120.240 120.240 122.283 -2.043 RESID 13 (A): HA 4.175 4.175 4.159 0.016 RESID 13 (A): C 181.630 181.630 179.801 1.829 RESID 13 (A): CA 55.325 55.325 55.106 0.219 RESID 13 (A): CB 18.155 18.155 18.214 -0.059 RESID 13 (A): H 7.201 7.201 7.645 -0.444 RESID 14 (L): N 120.757 120.757 120.757 0.000 RESID 14 (L): HA 4.087 4.087 3.814 0.273 RESID 14 (L): C 179.635 179.635 178.969 0.666 RESID 14 (L): CA 57.688 57.688 57.533 0.155 RESID 14 (L): CB 42.792 42.792 40.594 2.198 RESID 14 (L): H 8.202 8.202 8.310 -0.108 RESID 15 (A): N 121.483 121.483 120.169 1.314 RESID 15 (A): HA 3.874 3.874 3.952 -0.078 RESID 15 (A): C 180.839 180.839 179.773 1.066 RESID 15 (A): CA 56.248 56.248 55.146 1.102 RESID 15 (A): CB 19.636 19.636 18.445 1.192 RESID 15 (A): H 8.594 8.594 8.130 0.464 RESID 16 (Q): N 117.131 117.131 120.377 -3.246 RESID 16 (Q): HA 3.969 3.969 4.044 -0.075 RESID 16 (Q): C 178.701 178.701 178.336 0.365 RESID 16 (Q): CA 59.153 59.153 58.848 0.305 RESID 16 (Q): CB 28.879 28.879 28.805 0.074 RESID 16 (Q): H 8.609 8.609 8.569 0.040 RESID 17 (A): N 120.088 120.088 120.091 -0.003 RESID 17 (A): HA 4.119 4.119 4.333 -0.214 RESID 17 (A): C 179.305 179.305 178.037 1.268 RESID 17 (A): CA 54.619 54.619 53.865 0.754 RESID 17 (A): CB 18.263 18.263 18.999 -0.736 RESID 17 (A): H 7.635 7.635 8.249 -0.614 RESID 18 (H): N 111.636 111.636 115.064 -3.428 RESID 18 (H): HA 4.812 4.812 4.668 0.144 RESID 18 (H): C 175.021 175.021 175.550 -0.529 RESID 18 (H): CA 55.537 55.537 55.220 0.317 RESID 18 (H): CB 31.211 31.211 31.152 0.059 RESID 18 (H): H 7.728 7.728 7.471 0.257 RESID 19 (G): N 111.899 111.899 108.820 3.079 RESID 19 (G): C 175.071 175.071 174.238 0.833 RESID 19 (G): CA 47.655 47.655 45.687 1.968 RESID 19 (G): H 7.886 7.886 8.187 -0.301 RESID 20 (R): N 118.442 118.442 119.039 -0.597 RESID 20 (R): HA 4.611 4.611 4.518 0.093 RESID 20 (R): C 174.586 174.586 175.492 -0.906 RESID 20 (R): CA 54.512 54.512 53.680 0.832 RESID 20 (R): CB 34.275 34.275 32.591 1.684 RESID 20 (R): H 8.239 8.239 8.200 0.039 RESID 21 (M): N 115.457 115.457 118.289 -2.832 RESID 21 (M): HA 4.870 4.870 4.707 0.163 RESID 21 (M): C 175.707 175.707 175.171 0.536 RESID 21 (M): CA 56.111 56.111 55.253 0.858 RESID 21 (M): CB 35.717 35.717 35.194 0.522 RESID 21 (M): H 7.193 7.193 8.731 -1.538 RESID 22 (V): N 119.607 119.607 119.957 -0.350 RESID 22 (V): HA 5.310 5.310 4.867 0.443 RESID 22 (V): C 176.506 176.506 174.719 1.787 RESID 22 (V): CA 60.429 60.429 61.107 -0.678 RESID 22 (V): CB 35.658 35.658 33.310 2.348 RESID 22 (V): H 9.034 9.034 9.308 -0.274 RESID 23 (M): N 126.309 126.309 128.550 -2.241 RESID 23 (M): HA 4.878 4.878 5.125 -0.247 RESID 23 (M): C 173.960 173.960 174.172 -0.212 RESID 23 (M): CA 54.184 54.184 54.020 0.164 RESID 23 (M): CB 36.920 36.920 34.802 2.118 RESID 23 (M): H 8.704 8.704 9.257 -0.553 RESID 24 (V): N 128.959 128.959 128.984 -0.025 RESID 24 (V): HA 4.338 4.338 4.048 0.290 RESID 24 (V): C 174.245 174.245 174.013 0.232 RESID 24 (V): CA 61.753 61.753 61.932 -0.179 RESID 24 (V): CB 31.821 31.821 31.854 -0.033 RESID 24 (V): H 9.908 9.908 9.267 0.641 RESID 25 (Y): N 129.726 129.726 130.642 -0.916 RESID 25 (Y): HA 5.227 5.227 5.163 0.064 RESID 25 (Y): C 173.393 173.393 173.714 -0.321 RESID 25 (Y): CA 53.083 53.083 55.524 -2.441 RESID 25 (Y): CB 39.518 39.518 40.130 -0.612 RESID 25 (Y): H 9.031 9.031 8.823 0.208 RESID 26 (F): N 126.719 126.719 127.764 -1.045 RESID 26 (F): HA 5.095 5.095 4.624 0.471 RESID 26 (F): C 174.151 174.151 174.752 -0.601 RESID 26 (F): CA 57.438 57.438 57.525 -0.087 RESID 26 (F): CB 39.624 39.624 38.980 0.644 RESID 26 (F): H 9.162 9.162 9.065 0.097 RESID 27 (H): N 118.311 118.311 120.559 -2.248 RESID 27 (H): HA 5.162 5.162 5.088 0.074 RESID 27 (H): C 173.044 173.044 173.948 -0.904 RESID 27 (H): CA 53.460 53.460 53.600 -0.140 RESID 27 (H): CB 35.088 35.088 33.214 1.874 RESID 27 (H): H 8.168 8.168 8.777 -0.609 RESID 28 (S): N 112.150 112.150 114.026 -1.876 RESID 28 (S): HA 4.790 4.790 5.216 -0.426 RESID 28 (S): C 176.815 176.815 173.719 3.096 RESID 28 (S): CA 56.260 56.260 56.619 -0.359 RESID 28 (S): CB 65.470 65.470 66.427 -0.957 RESID 28 (S): H 7.545 7.545 8.477 -0.932 RESID 29 (E): N 130.603 130.603 124.464 6.139 RESID 29 (E): HA 4.100 4.100 4.078 0.022 RESID 29 (E): C 176.980 176.980 177.356 -0.376 RESID 29 (E): CA 58.670 58.670 58.389 0.281 RESID 29 (E): CB 29.639 29.639 29.847 -0.208 RESID 29 (E): H 9.681 9.681 9.431 0.250 RESID 30 (H): N 114.752 114.752 116.794 -2.042 RESID 30 (H): HA 4.694 4.694 4.532 0.162 RESID 30 (H): C 173.679 173.679 174.944 -1.265 RESID 30 (H): CA 54.393 54.393 57.511 -3.118 RESID 30 (H): CB 29.372 29.372 30.004 -0.632 RESID 30 (H): H 8.226 8.226 8.356 -0.130 RESID 31 (C): N 124.685 124.685 119.048 5.637 RESID 31 (C): HA 4.946 4.946 4.904 0.042 RESID 31 (C): C 175.771 175.771 173.644 2.127 RESID 31 (C): CA 56.116 56.116 55.660 0.456 RESID 31 (C): CB 31.415 31.415 28.290 3.125 RESID 31 (C): H 7.091 7.091 7.790 -0.699 RESID 32 (P): HA 4.334 4.334 4.682 -0.348 RESID 32 (P): C 179.352 179.352 175.525 3.827 RESID 32 (P): CA 64.193 64.193 62.818 1.375 RESID 32 (P): CB 32.072 32.072 30.239 1.833 RESID 33 (Y): N 125.092 125.092 120.916 4.176 RESID 33 (Y): HA 4.495 4.495 4.389 0.106 RESID 33 (Y): C 179.457 179.457 176.756 2.701 RESID 33 (Y): CA 60.880 60.880 61.867 -0.987 RESID 33 (Y): CB 38.345 38.345 39.357 -1.012 RESID 33 (Y): H 8.621 8.621 7.707 0.914 RESID 34 (C): N 127.272 127.272 117.743 9.529 RESID 34 (C): HA 4.335 4.335 4.321 0.014 RESID 34 (C): C 176.672 176.672 176.472 0.200 RESID 34 (C): CA 64.159 64.159 60.750 3.409 RESID 34 (C): CB 28.877 28.877 27.619 1.258 RESID 34 (C): H 9.440 9.440 8.808 0.632 RESID 35 (Q): N 118.373 118.373 119.583 -1.210 RESID 35 (Q): HA 4.059 4.059 4.086 -0.027 RESID 35 (Q): CA 59.374 59.374 58.202 1.172 RESID 35 (Q): CB 27.576 27.576 27.528 0.048 RESID 35 (Q): H 7.866 7.866 8.694 -0.828 RESID 36 (Q): HA 4.246 4.246 4.120 0.126 RESID 36 (Q): C 178.881 178.881 178.132 0.749 RESID 36 (Q): CA 59.626 59.626 58.746 0.880 RESID 36 (Q): CB 28.605 28.605 28.597 0.008 RESID 37 (M): N 117.759 117.759 118.432 -0.673 RESID 37 (M): HA 4.488 4.488 4.137 0.351 RESID 37 (M): C 179.838 179.838 178.531 1.307 RESID 37 (M): CA 57.229 57.229 59.104 -1.875 RESID 37 (M): CB 29.983 29.983 32.378 -2.395 RESID 37 (M): H 8.125 8.125 7.567 0.558 RESID 38 (N): N 122.249 122.249 118.276 3.973 RESID 38 (N): HA 4.362 4.362 4.269 0.093 RESID 38 (N): C 177.355 177.355 177.141 0.214 RESID 38 (N): CA 56.435 56.435 56.910 -0.475 RESID 38 (N): CB 37.512 37.512 38.520 -1.008 RESID 38 (N): H 9.245 9.245 8.853 0.392 RESID 39 (T): N 113.554 113.554 115.158 -1.604 RESID 39 (T): HA 3.853 3.853 3.836 0.017 RESID 39 (T): C 176.277 176.277 174.740 1.537 RESID 39 (T): CA 65.843 65.843 65.900 -0.057 RESID 39 (T): CB 69.595 69.595 68.751 0.844 RESID 39 (T): H 8.034 8.034 7.376 0.658 RESID 40 (F): N 116.394 116.394 117.363 -0.969 RESID 40 (F): HA 4.820 4.820 4.477 0.343 RESID 40 (F): C 176.255 176.255 176.985 -0.730 RESID 40 (F): CA 59.715 59.715 60.386 -0.671 RESID 40 (F): CB 40.885 40.885 39.247 1.638 RESID 40 (F): H 8.309 8.309 7.533 0.776 RESID 41 (V): N 117.246 117.246 118.665 -1.419 RESID 41 (V): HA 4.306 4.306 3.712 0.594 RESID 41 (V): C 176.704 176.704 177.921 -1.217 RESID 41 (V): CA 65.839 65.839 65.980 -0.141 RESID 41 (V): CB 33.639 33.639 31.759 1.880 RESID 41 (V): H 7.678 7.678 7.858 -0.180 RESID 42 (L): N 117.179 117.179 117.850 -0.671 RESID 42 (L): HA 3.948 3.948 4.072 -0.124 RESID 42 (L): C 175.837 175.837 177.317 -1.480 RESID 42 (L): CA 57.296 57.296 55.909 1.387 RESID 42 (L): CB 41.115 41.115 42.532 -1.417 RESID 42 (L): H 8.882 8.882 8.206 0.676 RESID 43 (S): N 105.494 105.494 111.596 -6.102 RESID 43 (S): HA 4.408 4.408 4.413 -0.005 RESID 43 (S): C 175.397 175.397 173.732 1.665 RESID 43 (S): CA 57.144 57.144 58.890 -1.746 RESID 43 (S): CB 64.117 64.117 63.473 0.644 RESID 43 (S): H 6.785 6.785 7.508 -0.723 RESID 44 (D): N 126.617 126.617 124.524 2.093 RESID 44 (D): HA 4.811 4.811 4.565 0.246 RESID 44 (D): C 175.644 175.644 176.051 -0.407 RESID 44 (D): CA 52.673 52.673 53.414 -0.741 RESID 44 (D): CB 43.673 43.673 41.947 1.726 RESID 44 (D): H 7.443 7.443 7.336 0.107 RESID 45 (P): HA 4.352 4.352 4.236 0.116 RESID 45 (P): C 178.792 178.792 178.285 0.507 RESID 45 (P): CA 65.759 65.759 65.064 0.695 RESID 45 (P): CB 32.339 32.339 32.022 0.317 RESID 46 (G): N 107.270 107.270 104.899 2.371 RESID 46 (G): C 176.799 176.799 176.029 0.770 RESID 46 (G): CA 47.028 47.028 46.721 0.307 RESID 46 (G): H 8.161 8.161 9.066 -0.905 RESID 47 (V): N 124.473 124.473 121.358 3.115 RESID 47 (V): HA 3.595 3.595 3.669 -0.074 RESID 47 (V): C 177.886 177.886 177.574 0.312 RESID 47 (V): CA 66.500 66.500 65.834 0.666 RESID 47 (V): CB 32.425 32.425 31.745 0.680 RESID 47 (V): H 8.344 8.344 7.289 1.055 RESID 48 (S): N 113.807 113.807 115.844 -2.037 RESID 48 (S): HA 4.053 4.053 4.092 -0.039 RESID 48 (S): C 176.889 176.889 176.163 0.726 RESID 48 (S): CA 62.777 62.777 61.673 1.104 RESID 48 (S): CB 62.884 62.884 62.911 -0.027 RESID 48 (S): H 9.023 9.023 8.632 0.391 RESID 49 (R): N 119.875 119.875 121.020 -1.145 RESID 49 (R): HA 4.164 4.164 4.137 0.027 RESID 49 (R): C 179.398 179.398 178.890 0.508 RESID 49 (R): CA 59.558 59.558 59.186 0.372 RESID 49 (R): CB 30.247 30.247 30.010 0.237 RESID 49 (R): H 8.081 8.081 7.913 0.168 RESID 50 (L): N 121.717 121.717 119.642 2.075 RESID 50 (L): HA 4.379 4.379 4.060 0.319 RESID 50 (L): C 179.482 179.482 178.615 0.867 RESID 50 (L): CA 58.206 58.206 57.448 0.758 RESID 50 (L): CB 41.835 41.835 41.980 -0.145 RESID 50 (L): H 7.291 7.291 7.759 -0.468 RESID 51 (L): N 118.677 118.677 118.068 0.609 RESID 51 (L): HA 4.290 4.290 4.033 0.257 RESID 51 (L): C 179.233 179.233 179.522 -0.289 RESID 51 (L): CA 58.343 58.343 57.204 1.139 RESID 51 (L): CB 42.386 42.386 40.295 2.091 RESID 51 (L): H 8.358 8.358 7.585 0.773 RESID 52 (E): N 116.437 116.437 118.277 -1.840 RESID 52 (E): HA 4.168 4.168 3.997 0.171 RESID 52 (E): C 178.898 178.898 178.692 0.206 RESID 52 (E): CA 58.993 58.993 59.176 -0.183 RESID 52 (E): CB 30.205 30.205 29.182 1.023 RESID 52 (E): H 8.715 8.715 8.701 0.014 RESID 53 (A): N 119.092 119.092 119.549 -0.457 RESID 53 (A): HA 4.427 4.427 4.242 0.185 RESID 53 (A): C 180.298 180.298 177.992 2.306 RESID 53 (A): CA 54.563 54.563 54.560 0.003 RESID 53 (A): CB 20.218 20.218 19.567 0.651 RESID 53 (A): H 7.782 7.782 7.708 0.074 RESID 54 (R): N 111.562 111.562 112.955 -1.393 RESID 54 (R): HA 4.655 4.655 4.466 0.189 RESID 54 (R): C 175.560 175.560 174.473 1.087 RESID 54 (R): CA 55.031 55.031 55.065 -0.034 RESID 54 (R): CB 33.337 33.337 30.251 3.086 RESID 54 (R): H 7.740 7.740 7.786 -0.046 RESID 55 (F): N 117.038 117.038 120.784 -3.746 RESID 55 (F): HA 5.662 5.662 5.636 0.026 RESID 55 (F): CA 56.828 56.828 56.989 -0.161 RESID 55 (F): CB 43.282 43.282 43.278 0.004 RESID 55 (F): H 8.555 8.555 8.617 -0.062 RESID 56 (V): N 121.038 121.038 122.951 -1.913 RESID 56 (V): HA 4.325 4.325 4.428 -0.103 RESID 56 (V): C 175.305 175.305 174.843 0.462 RESID 56 (V): CA 62.946 62.946 61.554 1.392 RESID 56 (V): CB 34.505 34.505 33.583 0.923 RESID 56 (V): H 8.817 8.817 9.395 -0.578 RESID 57 (V): N 125.781 125.781 128.237 -2.456 RESID 57 (V): HA 4.976 4.976 4.561 0.415 RESID 57 (V): C 174.535 174.535 174.494 0.041 RESID 57 (V): CA 61.390 61.390 60.781 0.609 RESID 57 (V): CB 32.936 32.936 32.450 0.485 RESID 57 (V): H 9.498 9.498 8.192 1.306 RESID 58 (A): N 128.137 128.137 130.283 -2.146 RESID 58 (A): HA 5.621 5.621 5.790 -0.169 RESID 58 (A): C 175.953 175.953 177.288 -1.335 RESID 58 (A): CA 48.764 48.764 49.523 -0.759 RESID 58 (A): CB 21.715 21.715 21.183 0.532 RESID 58 (A): H 9.062 9.062 9.247 -0.185 RESID 59 (S): N 117.343 117.343 122.025 -4.682 RESID 59 (S): HA 4.693 4.693 5.025 -0.332 RESID 59 (S): C 174.092 174.092 173.822 0.270 RESID 59 (S): CA 56.135 56.135 58.424 -2.289 RESID 59 (S): CB 63.731 63.731 63.282 0.449 RESID 59 (S): H 8.676 8.676 8.917 -0.241 RESID 60 (V): N 129.829 129.829 126.399 3.430 RESID 60 (V): HA 3.929 3.929 4.236 -0.307 RESID 60 (V): C 172.999 172.999 174.190 -1.191 RESID 60 (V): CA 61.522 61.522 60.576 0.946 RESID 60 (V): CB 33.335 33.335 33.888 -0.553 RESID 60 (V): H 8.716 8.716 8.109 0.607 RESID 61 (S): N 119.457 119.457 121.640 -2.183 RESID 61 (S): HA 4.211 4.211 4.888 -0.677 RESID 61 (S): C 178.511 178.511 175.923 2.588 RESID 61 (S): CA 55.404 55.404 55.935 -0.531 RESID 61 (S): CB 63.080 63.080 64.310 -1.230 RESID 61 (S): H 8.250 8.250 8.661 -0.411 RESID 62 (V): N 123.331 123.331 128.120 -4.789 RESID 62 (V): HA 4.041 4.041 3.711 0.330 RESID 62 (V): C 174.434 174.434 176.357 -1.923 RESID 62 (V): CA 62.777 62.777 64.658 -1.881 RESID 62 (V): CB 29.867 29.867 31.220 -1.353 RESID 62 (V): H 8.954 8.954 8.626 0.328 RESID 63 (D): N 119.953 119.953 117.320 2.633 RESID 63 (D): HA 4.719 4.719 4.523 0.196 RESID 63 (D): C 175.930 175.930 176.599 -0.669 RESID 63 (D): CA 54.930 54.930 55.922 -0.993 RESID 63 (D): CB 41.218 41.218 41.119 0.099 RESID 63 (D): H 7.966 7.966 8.351 -0.385 RESID 64 (T): N 108.822 108.822 111.093 -2.271 RESID 64 (T): HA 4.963 4.963 4.717 0.246 RESID 64 (T): C 173.012 173.012 174.019 -1.007 RESID 64 (T): CA 58.176 58.176 58.891 -0.715 RESID 64 (T): CB 70.326 70.326 69.987 0.339 RESID 64 (T): H 7.315 7.315 7.495 -0.180 RESID 65 (P): HA 4.288 4.288 4.074 0.214 RESID 65 (P): C 180.307 180.307 178.661 1.646 RESID 65 (P): CA 65.841 65.841 65.986 -0.145 RESID 65 (P): CB 31.961 31.961 31.603 0.358 RESID 66 (E): N 118.398 118.398 118.478 -0.080 RESID 66 (E): HA 4.161 4.161 4.023 0.138 RESID 66 (E): C 179.940 179.940 179.003 0.937 RESID 66 (E): CA 59.939 59.939 60.326 -0.387 RESID 66 (E): CB 28.871 28.871 28.567 0.304 RESID 66 (E): H 9.304 9.304 8.873 0.431 RESID 67 (G): N 110.592 110.592 106.618 3.974 RESID 67 (G): C 176.529 176.529 176.350 0.179 RESID 67 (G): CA 46.864 46.864 46.313 0.551 RESID 67 (G): H 8.172 8.172 7.749 0.423 RESID 68 (Q): N 121.948 121.948 122.117 -0.169 RESID 68 (Q): HA 4.013 4.013 3.968 0.045 RESID 68 (Q): C 179.366 179.366 178.714 0.652 RESID 68 (Q): CA 59.191 59.191 59.159 0.032 RESID 68 (Q): CB 27.934 27.934 28.975 -1.041 RESID 68 (Q): H 8.504 8.504 8.654 -0.150 RESID 69 (E): N 120.280 120.280 119.538 0.742 RESID 69 (E): HA 4.170 4.170 4.117 0.053 RESID 69 (E): C 179.360 179.360 178.988 0.372 RESID 69 (E): CA 59.490 59.490 58.854 0.636 RESID 69 (E): CB 28.931 28.931 28.999 -0.068 RESID 69 (E): H 7.815 7.815 8.289 -0.474 RESID 70 (L): N 121.041 121.041 121.512 -0.471 RESID 70 (L): HA 4.116 4.116 4.040 0.076 RESID 70 (L): C 178.961 178.961 178.889 0.072 RESID 70 (L): CA 58.193 58.193 58.556 -0.363 RESID 70 (L): CB 42.727 42.727 41.647 1.080 RESID 70 (L): H 7.758 7.758 7.876 -0.118 RESID 71 (A): N 122.094 122.094 121.338 0.756 RESID 71 (A): HA 3.573 3.573 3.905 -0.332 RESID 71 (A): C 179.966 179.966 179.961 0.005 RESID 71 (A): CA 55.038 55.038 55.227 -0.189 RESID 71 (A): CB 17.419 17.419 18.128 -0.709 RESID 71 (A): H 8.745 8.745 8.620 0.125 RESID 72 (R): N 118.463 118.463 117.792 0.671 RESID 72 (R): HA 4.121 4.121 4.059 0.062 RESID 72 (R): C 180.905 180.905 178.147 2.758 RESID 72 (R): CA 59.524 59.524 58.546 0.978 RESID 72 (R): CB 30.302 30.302 30.227 0.075 RESID 72 (R): H 7.862 7.862 7.765 0.097 RESID 73 (R): N 122.223 122.223 120.367 1.856 RESID 73 (R): HA 3.958 3.958 4.102 -0.144 RESID 73 (R): C 178.562 178.562 178.131 0.431 RESID 73 (R): CA 59.538 59.538 58.503 1.035 RESID 73 (R): CB 30.191 30.191 30.686 -0.495 RESID 73 (R): H 8.189 8.189 7.678 0.511 RESID 74 (Y): N 114.319 114.319 116.233 -1.914 RESID 74 (Y): HA 4.401 4.401 4.518 -0.117 RESID 74 (Y): C 174.321 174.321 175.199 -0.878 RESID 74 (Y): CA 59.784 59.784 59.268 0.516 RESID 74 (Y): CB 39.264 39.264 39.565 -0.301 RESID 74 (Y): H 8.047 8.047 8.414 -0.367 RESID 75 (R): N 119.572 119.572 120.108 -0.536 RESID 75 (R): HA 3.869 3.869 3.974 -0.105 RESID 75 (R): C 175.880 175.880 173.978 1.902 RESID 75 (R): CA 56.840 56.840 56.743 0.097 RESID 75 (R): CB 26.508 26.508 27.954 -1.446 RESID 75 (R): H 7.865 7.865 7.785 0.080 RESID 76 (V): N 119.885 119.885 122.698 -2.813 RESID 76 (V): HA 3.791 3.791 4.219 -0.428 RESID 76 (V): C 176.374 176.374 174.075 2.299 RESID 76 (V): CA 60.756 60.756 58.496 2.260 RESID 76 (V): CB 31.913 31.913 33.751 -1.838 RESID 76 (V): H 8.024 8.024 7.674 0.350 RESID 77 (P): HA 4.397 4.397 4.514 -0.117 RESID 77 (P): C 175.829 175.829 176.099 -0.270 RESID 77 (P): CA 63.462 63.462 62.568 0.894 RESID 77 (P): CB 31.757 31.757 32.839 -1.082 RESID 78 (G): N 105.453 105.453 105.090 0.363 RESID 78 (G): C 171.794 171.794 173.813 -2.019 RESID 78 (G): CA 44.609 44.609 45.177 -0.568 RESID 78 (G): H 6.725 6.725 8.666 -1.941 RESID 79 (T): N 110.056 110.056 112.874 -2.818 RESID 79 (T): HA 4.886 4.886 4.633 0.253 RESID 79 (T): CA 57.957 57.957 60.416 -2.458 RESID 79 (T): CB 70.685 70.685 70.350 0.335 RESID 79 (T): H 8.771 8.771 7.533 1.238 RESID 80 (P): HA 5.079 5.079 4.567 0.512 RESID 80 (P): C 176.536 176.536 175.307 1.229 RESID 80 (P): CA 62.559 62.559 62.350 0.209 RESID 80 (P): CB 35.671 35.671 32.391 3.280 RESID 81 (T): N 116.755 116.755 121.206 -4.451 RESID 81 (T): HA 5.425 5.425 5.085 0.340 RESID 81 (T): C 171.960 171.960 173.335 -1.375 RESID 81 (T): CA 63.540 63.540 61.889 1.651 RESID 81 (T): CB 71.840 71.840 70.660 1.180 RESID 81 (T): H 8.176 8.176 7.961 0.215 RESID 82 (F): N 126.263 126.263 127.812 -1.549 RESID 82 (F): HA 5.636 5.636 5.064 0.572 RESID 82 (F): C 174.738 174.738 174.568 0.170 RESID 82 (F): CA 55.770 55.770 56.535 -0.765 RESID 82 (F): CB 41.280 41.280 39.960 1.320 RESID 82 (F): H 9.540 9.540 9.320 0.220 RESID 83 (V): N 123.703 123.703 123.551 0.152 RESID 83 (V): HA 4.541 4.541 4.428 0.113 RESID 83 (V): C 174.159 174.159 174.545 -0.386 RESID 83 (V): CA 62.029 62.029 61.421 0.608 RESID 83 (V): CB 35.107 35.107 32.385 2.722 RESID 83 (V): H 9.208 9.208 9.116 0.092 RESID 84 (F): N 126.003 126.003 128.200 -2.197 RESID 84 (F): HA 5.810 5.810 5.442 0.368 RESID 84 (F): C 175.481 175.481 175.065 0.416 RESID 84 (F): CA 57.253 57.253 57.021 0.232 RESID 84 (F): CB 41.812 41.812 40.082 1.730 RESID 84 (F): H 8.878 8.878 9.231 -0.353 RESID 85 (L): N 123.597 123.597 124.437 -0.840 RESID 85 (L): HA 5.894 5.894 5.652 0.242 RESID 85 (L): C 176.528 176.528 176.223 0.305 RESID 85 (L): CA 53.370 53.370 53.676 -0.306 RESID 85 (L): CB 48.199 48.199 44.636 3.563 RESID 85 (L): H 9.604 9.604 9.502 0.102 RESID 86 (V): N 118.274 118.274 124.173 -5.899 RESID 86 (V): HA 5.218 5.218 4.616 0.602 RESID 86 (V): CA 57.561 57.561 59.442 -1.881 RESID 86 (V): CB 35.493 35.493 33.510 1.983 RESID 86 (V): H 9.457 9.457 9.372 0.085 RESID 87 (P): HA 3.948 3.948 4.723 -0.775 RESID 87 (P): C 177.132 177.132 175.783 1.349 RESID 87 (P): CA 62.363 62.363 61.841 0.522 RESID 87 (P): CB 30.658 30.658 31.171 -0.513 RESID 88 (K): N 124.554 124.554 122.952 1.602 RESID 88 (K): HA 4.279 4.279 4.519 -0.240 RESID 88 (K): C 175.739 175.739 176.180 -0.441 RESID 88 (K): CA 55.650 55.650 55.520 0.130 RESID 88 (K): CB 34.698 34.698 34.522 0.176 RESID 88 (K): H 8.119 8.119 8.288 -0.169 RESID 89 (A): N 130.786 130.786 127.374 3.412 RESID 89 (A): HA 3.970 3.970 3.942 0.028 RESID 89 (A): C 176.947 176.947 177.478 -0.531 RESID 89 (A): CA 53.190 53.190 53.717 -0.527 RESID 89 (A): CB 17.379 17.379 17.702 -0.323 RESID 89 (A): H 9.128 9.128 8.862 0.266 RESID 90 (G): N 106.698 106.698 106.708 -0.010 RESID 90 (G): C 173.352 173.352 172.821 0.531 RESID 90 (G): CA 45.586 45.586 45.207 0.379 RESID 90 (G): H 8.393 8.393 8.146 0.247 RESID 91 (A): N 125.038 125.038 122.115 2.923 RESID 91 (A): HA 4.577 4.577 4.640 -0.063 RESID 91 (A): C 175.940 175.940 174.345 1.595 RESID 91 (A): CA 50.462 50.462 51.249 -0.787 RESID 91 (A): CB 20.652 20.652 21.101 -0.449 RESID 91 (A): H 7.788 7.788 7.610 0.178 RESID 92 (W): N 120.760 120.760 120.036 0.724 RESID 92 (W): HA 5.140 5.140 5.119 0.021 RESID 92 (W): C 175.960 175.960 176.279 -0.319 RESID 92 (W): CA 56.851 56.851 56.328 0.523 RESID 92 (W): CB 32.673 32.673 30.957 1.716 RESID 92 (W): H 8.235 8.235 8.457 -0.222 RESID 93 (E): N 124.341 124.341 124.780 -0.439 RESID 93 (E): HA 4.861 4.861 4.731 0.130 RESID 93 (E): C 175.515 175.515 175.484 0.031 RESID 93 (E): CA 54.779 54.779 54.880 -0.101 RESID 93 (E): CB 33.192 33.192 32.761 0.431 RESID 93 (E): H 9.264 9.264 9.154 0.110 RESID 94 (E): N 126.987 126.987 129.205 -2.218 RESID 94 (E): HA 5.197 5.197 4.591 0.606 RESID 94 (E): C 177.604 177.604 176.146 1.458 RESID 94 (E): CA 56.604 56.604 56.829 -0.225 RESID 94 (E): CB 30.078 30.078 29.428 0.650 RESID 94 (E): H 9.123 9.123 9.186 -0.063 RESID 95 (V): N 122.004 122.004 127.171 -5.167 RESID 95 (V): HA 4.692 4.692 4.137 0.555 RESID 95 (V): C 175.719 175.719 174.769 0.950 RESID 95 (V): CA 61.335 61.335 62.222 -0.887 RESID 95 (V): CB 33.265 33.265 32.736 0.529 RESID 95 (V): H 9.099 9.099 8.869 0.230 RESID 96 (G): N 107.961 107.961 105.887 2.074 RESID 96 (G): C 171.052 171.052 171.602 -0.550 RESID 96 (G): CA 46.112 46.112 45.670 0.442 RESID 96 (G): H 7.754 7.754 7.516 0.238 RESID 97 (R): N 117.467 117.467 125.447 -7.980 RESID 97 (R): HA 5.677 5.677 5.714 -0.037 RESID 97 (R): C 174.403 174.403 175.319 -0.916 RESID 97 (R): CA 55.626 55.626 55.049 0.577 RESID 97 (R): CB 34.313 34.313 32.683 1.630 RESID 97 (R): H 8.489 8.489 8.485 0.004 RESID 98 (L): N 122.922 122.922 128.126 -5.204 RESID 98 (L): HA 4.925 4.925 4.932 -0.007 RESID 98 (L): C 174.871 174.871 175.307 -0.436 RESID 98 (L): CA 53.971 53.971 54.200 -0.229 RESID 98 (L): CB 46.542 46.542 44.952 1.590 RESID 98 (L): H 9.504 9.504 9.301 0.203 RESID 99 (F): N 124.212 124.212 124.335 -0.123 RESID 99 (F): HA 5.648 5.648 5.738 -0.090 RESID 99 (F): CA 55.751 55.751 57.027 -1.276 RESID 99 (F): CB 41.232 41.232 41.263 -0.031 RESID 99 (F): H 9.146 9.146 8.855 0.291 RESID 100 (G): N 116.438 116.438 114.310 2.128 RESID 100 (G): C 173.343 173.343 172.085 1.258 RESID 100 (G): CA 43.436 43.436 44.700 -1.264 RESID 100 (G): H 8.464 8.464 7.832 0.632 RESID 101 (S): N 112.597 112.597 116.467 -3.870 RESID 101 (S): HA 4.616 4.616 5.003 -0.387 RESID 101 (S): C 175.075 175.075 174.053 1.022 RESID 101 (S): CA 58.288 58.288 57.580 0.708 RESID 101 (S): CB 64.305 64.305 64.364 -0.059 RESID 101 (S): H 8.366 8.366 8.402 -0.036 RESID 102 (R): N 119.662 119.662 125.887 -6.225 RESID 102 (R): HA 4.931 4.931 4.805 0.126 RESID 102 (R): CA 52.820 52.820 53.665 -0.845 RESID 102 (R): CB 31.442 31.442 31.656 -0.214 RESID 102 (R): H 7.767 7.767 8.413 -0.646 RESID 103 (P): HA 4.551 4.551 4.505 0.046 RESID 103 (P): C 177.345 177.345 177.629 -0.284 RESID 103 (P): CA 62.076 62.076 62.662 -0.586 RESID 103 (P): CB 32.868 32.868 32.448 0.420 RESID 104 (R): N 121.205 121.205 121.900 -0.695 RESID 104 (R): HA 3.932 3.932 3.976 -0.044 RESID 104 (R): C 177.368 177.368 178.045 -0.677 RESID 104 (R): CA 60.911 60.911 59.071 1.840 RESID 104 (R): CB 30.164 30.164 29.067 1.097 RESID 104 (R): H 8.986 8.986 8.717 0.269 RESID 105 (A): N 119.508 119.508 121.665 -2.157 RESID 105 (A): HA 4.109 4.109 4.192 -0.083 RESID 105 (A): C 181.065 181.065 180.044 1.021 RESID 105 (A): CA 55.745 55.745 54.886 0.859 RESID 105 (A): CB 18.296 18.296 17.940 0.356 RESID 105 (A): H 9.033 9.033 8.500 0.533 RESID 106 (E): N 117.537 117.537 119.542 -2.005 RESID 106 (E): HA 4.129 4.129 4.074 0.055 RESID 106 (E): C 178.041 178.041 178.861 -0.820 RESID 106 (E): CA 58.793 58.793 59.223 -0.430 RESID 106 (E): CB 30.234 30.234 29.403 0.831 RESID 106 (E): H 7.201 7.201 7.613 -0.412 RESID 107 (F): N 120.721 120.721 121.090 -0.369 RESID 107 (F): HA 4.184 4.184 4.141 0.043 RESID 107 (F): C 177.235 177.235 177.481 -0.246 RESID 107 (F): CA 61.743 61.743 61.563 0.180 RESID 107 (F): CB 40.083 40.083 39.171 0.912 RESID 107 (F): H 8.555 8.555 8.252 0.303 RESID 108 (L): N 117.219 117.219 119.546 -2.327 RESID 108 (L): HA 3.831 3.831 3.732 0.099 RESID 108 (L): C 178.406 178.406 178.836 -0.430 RESID 108 (L): CA 58.484 58.484 58.157 0.327 RESID 108 (L): CB 42.152 42.152 41.442 0.710 RESID 108 (L): H 8.364 8.364 8.487 -0.123 RESID 109 (K): N 118.680 118.680 119.787 -1.107 RESID 109 (K): HA 3.901 3.901 3.849 0.052 RESID 109 (K): C 179.696 179.696 179.098 0.598 RESID 109 (K): CA 60.182 60.182 59.931 0.251 RESID 109 (K): CB 32.266 32.266 32.159 0.107 RESID 109 (K): H 7.330 7.330 7.678 -0.348 RESID 110 (E): N 119.802 119.802 118.643 1.159 RESID 110 (E): HA 3.961 3.961 3.950 0.011 RESID 110 (E): C 179.903 179.903 178.744 1.159 RESID 110 (E): CA 59.124 59.124 58.537 0.587 RESID 110 (E): CB 28.772 28.772 29.092 -0.320 RESID 110 (E): H 8.077 8.077 7.752 0.325 RESID 111 (L): N 120.129 120.129 121.017 -0.888 RESID 111 (L): HA 3.532 3.532 3.465 0.067 RESID 111 (L): C 179.792 179.792 178.493 1.299 RESID 111 (L): CA 57.434 57.434 57.498 -0.064 RESID 111 (L): CB 42.728 42.728 41.654 1.074 RESID 111 (L): H 8.341 8.341 8.250 0.091 RESID 112 (R): N 118.350 118.350 119.224 -0.874 RESID 112 (R): HA 3.896 3.896 3.907 -0.011 RESID 112 (R): C 179.446 179.446 178.699 0.747 RESID 112 (R): CA 60.323 60.323 58.870 1.453 RESID 112 (R): CB 29.878 29.878 29.486 0.392 RESID 112 (R): H 8.166 8.166 8.167 -0.001 RESID 113 (Q): N 118.358 118.358 118.390 -0.032 RESID 113 (Q): HA 4.093 4.093 4.081 0.012 RESID 113 (Q): C 179.137 179.137 178.678 0.459 RESID 113 (Q): CA 58.831 58.831 58.385 0.446 RESID 113 (Q): CB 28.470 28.470 28.413 0.057 RESID 113 (Q): H 7.842 7.842 7.611 0.231 RESID 114 (V): N 120.174 120.174 120.660 -0.486 RESID 114 (V): HA 3.651 3.651 3.489 0.162 RESID 114 (V): C 177.853 177.853 178.149 -0.296 RESID 114 (V): CA 66.063 66.063 66.298 -0.235 RESID 114 (V): CB 31.239 31.239 31.210 0.029 RESID 114 (V): H 7.947 7.947 8.267 -0.320 RESID 115 (C): N 117.549 117.549 118.878 -1.329 RESID 115 (C): HA 4.080 4.080 4.268 -0.188 RESID 115 (C): C 177.204 177.204 177.167 0.037 RESID 115 (C): CA 63.574 63.574 62.643 0.931 RESID 115 (C): CB 26.757 26.757 26.382 0.375 RESID 115 (C): H 7.801 7.801 8.395 -0.594 RESID 116 (V): N 119.053 119.053 119.785 -0.732 RESID 116 (V): HA 3.853 3.853 3.554 0.299 RESID 116 (V): C 178.840 178.840 177.858 0.982 RESID 116 (V): CA 65.442 65.442 66.306 -0.864 RESID 116 (V): CB 31.908 31.908 31.617 0.291 RESID 116 (V): H 7.465 7.465 7.479 -0.014 RESID 117 (K): N 121.003 121.003 117.137 3.866 RESID 117 (K): HA 4.176 4.176 4.140 0.036 RESID 117 (K): C 178.689 178.689 178.709 -0.020 RESID 117 (K): CA 58.555 58.555 58.368 0.187 RESID 117 (K): CB 32.718 32.718 31.977 0.741 RESID 117 (K): H 7.915 7.915 8.231 -0.316 RESID 118 (G): N 106.132 106.132 107.072 -0.940 RESID 118 (G): C 174.909 174.909 175.676 -0.767 RESID 118 (G): CA 45.964 45.964 45.427 0.537 RESID 118 (G): H 8.472 8.472 7.571 0.901 RESID 119 (G): N 107.977 107.977 108.803 -0.826 RESID 119 (G): C 174.631 174.631 173.891 0.740 RESID 119 (G): CA 45.966 45.966 45.974 -0.008 RESID 119 (G): H 7.791 7.791 7.699 0.092 RESID 120 (A): N 123.981 123.981 120.142 3.839 RESID 120 (A): HA 4.413 4.413 4.385 0.028 RESID 120 (A): C 178.143 178.143 175.563 2.580 RESID 120 (A): CA 52.816 52.816 52.961 -0.145 RESID 120 (A): CB 19.102 19.102 19.285 -0.183 RESID 120 (A): H 8.171 8.171 7.472 0.699 RESID 121 (C): N 117.342 117.342 113.780 3.562 RESID 121 (C): HA 4.510 4.510 4.484 0.026 RESID 121 (C): C 175.318 175.318 173.843 1.475 RESID 121 (C): CA 58.974 58.974 59.072 -0.098 RESID 121 (C): CB 28.109 28.109 28.410 -0.301 RESID 121 (C): H 8.200 8.200 8.362 -0.162 RESID 122 (G): N 110.351 110.351 108.955 1.396 RESID 122 (G): C 174.299 174.299 174.541 -0.242 RESID 122 (G): CA 45.525 45.525 45.201 0.324 RESID 122 (G): H 8.367 8.367 7.993 0.374 RESID 123 (E): N 120.589 120.589 119.198 1.391 RESID 123 (E): HA 4.307 4.307 4.363 -0.056 RESID 123 (E): C 177.296 177.296 177.647 -0.351 RESID 123 (E): CA 56.830 56.830 56.717 0.113 RESID 123 (E): CB 30.461 30.461 29.608 0.853 RESID 123 (E): H 8.280 8.280 8.554 -0.274 RESID 124 (G): N 109.521 109.521 109.589 -0.068 RESID 124 (G): C 174.189 174.189 173.500 0.689 RESID 124 (G): CA 45.540 45.540 45.129 0.411 RESID 124 (G): H 8.465 8.465 8.004 0.461 RESID 125 (H): N 118.418 118.418 122.937 -4.519 RESID 125 (H): CA 55.971 55.971 55.770 0.201 RESID 125 (H): CB 30.073 30.073 32.560 -2.487 RESID 125 (H): H 8.244 8.244 7.872 0.372 N HA C CA CB H RESID 3 (L): ----- -0.302 -0.987 0.527 -0.330 ----- RESID 4 (R): 3.522 0.016 -0.880 0.846 2.420 0.367 RESID 5 (W): -3.069 -0.012 0.088 -1.124 1.170 -0.115 RESID 6 (Y): -2.228 -0.073 ----- 1.382 0.898 -0.459 RESID 7 (P): ----- 0.304 0.342 0.069 0.274 ----- RESID 8 (Y): -1.183 0.001 ----- -0.200 0.799 0.193 RESID 9 (P): ----- -0.013 1.660 0.651 -0.720 ----- RESID 10 (E): -0.273 -0.002 0.092 -0.095 0.945 -1.489 RESID 11 (A): -1.456 -0.334 -0.607 -0.895 0.544 -0.210 RESID 12 (L): -3.496 -0.277 0.325 0.338 -0.501 -0.245 RESID 13 (A): -2.043 0.016 1.829 0.219 -0.059 -0.444 RESID 14 (L): 0.000 0.273 0.666 0.155 2.198 -0.108 RESID 15 (A): 1.314 -0.078 1.066 1.102 1.192 0.464 RESID 16 (Q): -3.246 -0.075 0.365 0.305 0.074 0.040 RESID 17 (A): -0.003 -0.214 1.268 0.754 -0.736 -0.614 RESID 18 (H): -3.428 0.144 -0.529 0.317 0.059 0.257 RESID 19 (G): 3.079 ----- 0.833 1.968 ----- -0.301 RESID 20 (R): -0.597 0.093 -0.906 0.832 1.684 0.039 RESID 21 (M): -2.832 0.163 0.536 0.858 0.522 -1.538 RESID 22 (V): -0.350 0.443 1.787 -0.678 2.348 -0.274 RESID 23 (M): -2.241 -0.247 -0.212 0.164 2.118 -0.553 RESID 24 (V): -0.025 0.290 0.232 -0.179 -0.033 0.641 RESID 25 (Y): -0.916 0.064 -0.321 -2.441 -0.612 0.208 RESID 26 (F): -1.045 0.471 -0.601 -0.087 0.644 0.097 RESID 27 (H): -2.248 0.074 -0.904 -0.140 1.874 -0.609 RESID 28 (S): -1.876 -0.426 3.096 -0.359 -0.957 -0.932 RESID 29 (E): 6.139 0.022 -0.376 0.281 -0.208 0.250 RESID 30 (H): -2.042 0.162 -1.265 -3.118 -0.632 -0.130 RESID 31 (C): 5.637 0.042 2.127 0.456 3.125 -0.699 RESID 32 (P): ----- -0.348 3.827 1.375 1.833 ----- RESID 33 (Y): 4.176 0.106 2.701 -0.987 -1.012 0.914 RESID 34 (C): 9.529 0.014 0.200 3.409 1.258 0.632 RESID 35 (Q): -1.210 -0.027 ----- 1.172 0.048 -0.828 RESID 36 (Q): ----- 0.126 0.749 0.880 0.008 ----- RESID 37 (M): -0.673 0.351 1.307 -1.875 -2.395 0.558 RESID 38 (N): 3.973 0.093 0.214 -0.475 -1.008 0.392 RESID 39 (T): -1.604 0.017 1.537 -0.057 0.844 0.658 RESID 40 (F): -0.969 0.343 -0.730 -0.671 1.638 0.776 RESID 41 (V): -1.419 0.594 -1.217 -0.141 1.880 -0.180 RESID 42 (L): -0.671 -0.124 -1.480 1.387 -1.417 0.676 RESID 43 (S): -6.102 -0.005 1.665 -1.746 0.644 -0.723 RESID 44 (D): 2.093 0.246 -0.407 -0.741 1.726 0.107 RESID 45 (P): ----- 0.116 0.507 0.695 0.317 ----- RESID 46 (G): 2.371 ----- 0.770 0.307 ----- -0.905 RESID 47 (V): 3.115 -0.074 0.312 0.666 0.680 1.055 RESID 48 (S): -2.037 -0.039 0.726 1.104 -0.027 0.391 RESID 49 (R): -1.145 0.027 0.508 0.372 0.237 0.168 RESID 50 (L): 2.075 0.319 0.867 0.758 -0.145 -0.468 RESID 51 (L): 0.609 0.257 -0.289 1.139 2.091 0.773 RESID 52 (E): -1.840 0.171 0.206 -0.183 1.023 0.014 RESID 53 (A): -0.457 0.185 2.306 0.003 0.651 0.074 RESID 54 (R): -1.393 0.189 1.087 -0.034 3.086 -0.046 RESID 55 (F): -3.746 0.026 ----- -0.161 0.004 -0.062 RESID 56 (V): -1.913 -0.103 0.462 1.392 0.923 -0.578 RESID 57 (V): -2.456 0.415 0.041 0.609 0.485 1.306 RESID 58 (A): -2.146 -0.169 -1.335 -0.759 0.532 -0.185 RESID 59 (S): -4.682 -0.332 0.270 -2.289 0.449 -0.241 RESID 60 (V): 3.430 -0.307 -1.191 0.946 -0.553 0.607 RESID 61 (S): -2.183 -0.677 2.588 -0.531 -1.230 -0.411 RESID 62 (V): -4.789 0.330 -1.923 -1.881 -1.353 0.328 RESID 63 (D): 2.633 0.196 -0.669 -0.993 0.099 -0.385 RESID 64 (T): -2.271 0.246 -1.007 -0.715 0.339 -0.180 RESID 65 (P): ----- 0.214 1.646 -0.145 0.358 ----- RESID 66 (E): -0.080 0.138 0.937 -0.387 0.304 0.431 RESID 67 (G): 3.974 ----- 0.179 0.551 ----- 0.423 RESID 68 (Q): -0.169 0.045 0.652 0.032 -1.041 -0.150 RESID 69 (E): 0.742 0.053 0.372 0.636 -0.068 -0.474 RESID 70 (L): -0.471 0.076 0.072 -0.363 1.080 -0.118 RESID 71 (A): 0.756 -0.332 0.005 -0.189 -0.709 0.125 RESID 72 (R): 0.671 0.062 2.758 0.978 0.075 0.097 RESID 73 (R): 1.856 -0.144 0.431 1.035 -0.495 0.511 RESID 74 (Y): -1.914 -0.117 -0.878 0.516 -0.301 -0.367 RESID 75 (R): -0.536 -0.105 1.902 0.097 -1.446 0.080 RESID 76 (V): -2.813 -0.428 2.299 2.260 -1.838 0.350 RESID 77 (P): ----- -0.117 -0.270 0.894 -1.082 ----- RESID 78 (G): 0.363 ----- -2.019 -0.568 ----- -1.941 RESID 79 (T): -2.818 0.253 ----- -2.458 0.335 1.238 RESID 80 (P): ----- 0.512 1.229 0.209 3.280 ----- RESID 81 (T): -4.451 0.340 -1.375 1.651 1.180 0.215 RESID 82 (F): -1.549 0.572 0.170 -0.765 1.320 0.220 RESID 83 (V): 0.152 0.113 -0.386 0.608 2.722 0.092 RESID 84 (F): -2.197 0.368 0.416 0.232 1.730 -0.353 RESID 85 (L): -0.840 0.242 0.305 -0.306 3.563 0.102 RESID 86 (V): -5.899 0.602 ----- -1.881 1.983 0.085 RESID 87 (P): ----- -0.775 1.349 0.522 -0.513 ----- RESID 88 (K): 1.602 -0.240 -0.441 0.130 0.176 -0.169 RESID 89 (A): 3.412 0.028 -0.531 -0.527 -0.323 0.266 RESID 90 (G): -0.010 ----- 0.531 0.379 ----- 0.247 RESID 91 (A): 2.923 -0.063 1.595 -0.787 -0.449 0.178 RESID 92 (W): 0.724 0.021 -0.319 0.523 1.716 -0.222 RESID 93 (E): -0.439 0.130 0.031 -0.101 0.431 0.110 RESID 94 (E): -2.218 0.606 1.458 -0.225 0.650 -0.063 RESID 95 (V): -5.167 0.555 0.950 -0.887 0.529 0.230 RESID 96 (G): 2.074 ----- -0.550 0.442 ----- 0.238 RESID 97 (R): -7.980 -0.037 -0.916 0.577 1.630 0.004 RESID 98 (L): -5.204 -0.007 -0.436 -0.229 1.590 0.203 RESID 99 (F): -0.123 -0.090 ----- -1.276 -0.031 0.291 RESID 100 (G): 2.128 ----- 1.258 -1.264 ----- 0.632 RESID 101 (S): -3.870 -0.387 1.022 0.708 -0.059 -0.036 RESID 102 (R): -6.225 0.126 ----- -0.845 -0.214 -0.646 RESID 103 (P): ----- 0.046 -0.284 -0.586 0.420 ----- RESID 104 (R): -0.695 -0.044 -0.677 1.840 1.097 0.269 RESID 105 (A): -2.157 -0.083 1.021 0.859 0.356 0.533 RESID 106 (E): -2.005 0.055 -0.820 -0.430 0.831 -0.412 RESID 107 (F): -0.369 0.043 -0.246 0.180 0.912 0.303 RESID 108 (L): -2.327 0.099 -0.430 0.327 0.710 -0.123 RESID 109 (K): -1.107 0.052 0.598 0.251 0.107 -0.348 RESID 110 (E): 1.159 0.011 1.159 0.587 -0.320 0.325 RESID 111 (L): -0.888 0.067 1.299 -0.064 1.074 0.091 RESID 112 (R): -0.874 -0.011 0.747 1.453 0.392 -0.001 RESID 113 (Q): -0.032 0.012 0.459 0.446 0.057 0.231 RESID 114 (V): -0.486 0.162 -0.296 -0.235 0.029 -0.320 RESID 115 (C): -1.329 -0.188 0.037 0.931 0.375 -0.594 RESID 116 (V): -0.732 0.299 0.982 -0.864 0.291 -0.014 RESID 117 (K): 3.866 0.036 -0.020 0.187 0.741 -0.316 RESID 118 (G): -0.940 ----- -0.767 0.537 ----- 0.901 RESID 119 (G): -0.826 ----- 0.740 -0.008 ----- 0.092 RESID 120 (A): 3.839 0.028 2.580 -0.145 -0.183 0.699 RESID 121 (C): 3.562 0.026 1.475 -0.098 -0.301 -0.162 RESID 122 (G): 1.396 ----- -0.242 0.324 ----- 0.374 RESID 123 (E): 1.391 -0.056 -0.351 0.113 0.853 -0.274 RESID 124 (G): -0.068 ----- 0.689 0.411 ----- 0.461 RESID 125 (H): -4.519 ----- ----- 0.201 -2.487 0.372 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 112 Average Difference: 0.557 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 134 Average Difference: -0.055 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 114 Average Difference: -0.372 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 124 Average Difference: -0.075 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 113 Average Difference: -0.444 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 112 Average Difference: -0.018 +/- 0.523 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.718 -0.668 RESID 2 (S): CA 57.351 57.351 58.502 -1.151 RESID 2 (S): CB 63.259 63.259 65.157 -1.898 RESID 3 (L): HA 4.302 4.302 4.715 -0.413 RESID 3 (L): C 175.706 175.706 175.680 0.026 RESID 3 (L): CA 55.286 55.286 54.332 0.954 RESID 3 (L): CB 42.920 42.920 45.658 -2.739 RESID 4 (R): N 127.222 127.222 125.057 2.165 RESID 4 (R): HA 4.318 4.318 4.427 -0.109 RESID 4 (R): C 173.862 173.862 174.647 -0.785 RESID 4 (R): CA 54.980 54.980 53.919 1.061 RESID 4 (R): CB 31.326 31.326 29.169 2.157 RESID 4 (R): H 8.502 8.502 9.334 -0.832 RESID 5 (W): N 123.052 123.052 125.365 -2.313 RESID 5 (W): HA 5.000 5.000 5.338 -0.338 RESID 5 (W): C 176.309 176.309 176.224 0.085 RESID 5 (W): CA 54.681 54.681 56.036 -1.355 RESID 5 (W): CB 30.890 30.890 30.138 0.752 RESID 5 (W): H 8.184 8.184 8.017 0.167 RESID 6 (Y): N 120.957 120.957 124.607 -3.650 RESID 6 (Y): HA 4.979 4.979 4.940 0.039 RESID 6 (Y): CA 57.184 57.184 55.847 1.337 RESID 6 (Y): CB 41.337 41.337 40.046 1.291 RESID 6 (Y): H 8.818 8.818 9.291 -0.473 RESID 7 (P): HA 4.910 4.910 4.654 0.256 RESID 7 (P): C 177.869 177.869 177.517 0.352 RESID 7 (P): CA 62.578 62.578 62.401 0.177 RESID 7 (P): CB 32.945 32.945 32.755 0.190 RESID 8 (Y): N 122.256 122.256 123.535 -1.279 RESID 8 (Y): HA 4.043 4.043 4.017 0.026 RESID 8 (Y): CA 64.075 64.075 64.179 -0.104 RESID 8 (Y): CB 36.854 36.854 36.117 0.737 RESID 8 (Y): H 9.408 9.408 9.190 0.218 RESID 9 (P): HA 4.042 4.042 4.089 -0.047 RESID 9 (P): C 180.472 180.472 178.872 1.600 RESID 9 (P): CA 66.386 66.386 65.897 0.489 RESID 9 (P): CB 30.526 30.526 31.107 -0.581 RESID 10 (E): N 118.047 118.047 118.224 -0.177 RESID 10 (E): HA 4.054 4.054 4.061 -0.007 RESID 10 (E): C 178.293 178.293 178.374 -0.081 RESID 10 (E): CA 59.030 59.030 59.035 -0.005 RESID 10 (E): CB 30.309 30.309 29.183 1.126 RESID 10 (E): H 7.093 7.093 8.431 -1.338 RESID 11 (A): N 121.740 121.740 122.510 -0.770 RESID 11 (A): HA 3.621 3.621 3.941 -0.320 RESID 11 (A): C 178.890 178.890 179.790 -0.900 RESID 11 (A): CA 54.519 54.519 55.327 -0.808 RESID 11 (A): CB 19.045 19.045 18.313 0.732 RESID 11 (A): H 8.447 8.447 8.604 -0.157 RESID 12 (L): N 115.622 115.622 118.848 -3.226 RESID 12 (L): HA 3.451 3.451 3.658 -0.207 RESID 12 (L): C 179.331 179.331 178.969 0.362 RESID 12 (L): CA 58.523 58.523 57.592 0.931 RESID 12 (L): CB 40.445 40.445 40.913 -0.468 RESID 12 (L): H 7.354 7.354 7.529 -0.175 RESID 13 (A): N 120.240 120.240 122.818 -2.578 RESID 13 (A): HA 4.175 4.175 4.167 0.008 RESID 13 (A): C 181.630 181.630 179.679 1.951 RESID 13 (A): CA 55.325 55.325 55.051 0.274 RESID 13 (A): CB 18.155 18.155 18.459 -0.304 RESID 13 (A): H 7.201 7.201 7.672 -0.471 RESID 14 (L): N 120.757 120.757 120.410 0.347 RESID 14 (L): HA 4.087 4.087 3.950 0.137 RESID 14 (L): C 179.635 179.635 179.213 0.422 RESID 14 (L): CA 57.688 57.688 57.482 0.206 RESID 14 (L): CB 42.792 42.792 40.605 2.187 RESID 14 (L): H 8.202 8.202 8.755 -0.553 RESID 15 (A): N 121.483 121.483 120.697 0.786 RESID 15 (A): HA 3.874 3.874 4.030 -0.156 RESID 15 (A): C 180.839 180.839 179.713 1.126 RESID 15 (A): CA 56.248 56.248 54.971 1.278 RESID 15 (A): CB 19.636 19.636 18.600 1.036 RESID 15 (A): H 8.594 8.594 7.882 0.712 RESID 16 (Q): N 117.131 117.131 120.725 -3.594 RESID 16 (Q): HA 3.969 3.969 4.068 -0.099 RESID 16 (Q): C 178.701 178.701 178.494 0.207 RESID 16 (Q): CA 59.153 59.153 58.913 0.240 RESID 16 (Q): CB 28.879 28.879 28.872 0.007 RESID 16 (Q): H 8.609 8.609 8.736 -0.127 RESID 17 (A): N 120.088 120.088 120.280 -0.192 RESID 17 (A): HA 4.119 4.119 4.283 -0.164 RESID 17 (A): C 179.305 179.305 177.950 1.355 RESID 17 (A): CA 54.619 54.619 53.832 0.787 RESID 17 (A): CB 18.263 18.263 18.913 -0.650 RESID 17 (A): H 7.635 7.635 8.448 -0.813 RESID 18 (H): N 111.636 111.636 114.846 -3.210 RESID 18 (H): HA 4.812 4.812 4.682 0.130 RESID 18 (H): C 175.021 175.021 175.587 -0.566 RESID 18 (H): CA 55.537 55.537 55.245 0.292 RESID 18 (H): CB 31.211 31.211 31.091 0.120 RESID 18 (H): H 7.728 7.728 7.501 0.227 RESID 19 (G): N 111.899 111.899 108.671 3.228 RESID 19 (G): C 175.071 175.071 174.281 0.790 RESID 19 (G): CA 47.655 47.655 45.602 2.053 RESID 19 (G): H 7.886 7.886 8.169 -0.283 RESID 20 (R): N 118.442 118.442 118.546 -0.104 RESID 20 (R): HA 4.611 4.611 4.582 0.029 RESID 20 (R): C 174.586 174.586 174.900 -0.314 RESID 20 (R): CA 54.512 54.512 53.812 0.700 RESID 20 (R): CB 34.275 34.275 32.495 1.780 RESID 20 (R): H 8.239 8.239 8.183 0.056 RESID 21 (M): N 115.457 115.457 117.405 -1.948 RESID 21 (M): HA 4.870 4.870 4.766 0.104 RESID 21 (M): C 175.707 175.707 175.168 0.539 RESID 21 (M): CA 56.111 56.111 54.861 1.250 RESID 21 (M): CB 35.717 35.717 36.350 -0.633 RESID 21 (M): H 7.193 7.193 8.497 -1.304 RESID 22 (V): N 119.607 119.607 119.840 -0.233 RESID 22 (V): HA 5.310 5.310 4.541 0.769 RESID 22 (V): C 176.506 176.506 174.743 1.763 RESID 22 (V): CA 60.429 60.429 61.523 -1.094 RESID 22 (V): CB 35.658 35.658 33.243 2.414 RESID 22 (V): H 9.034 9.034 9.098 -0.064 RESID 23 (M): N 126.309 126.309 129.212 -2.903 RESID 23 (M): HA 4.878 4.878 4.597 0.281 RESID 23 (M): C 173.960 173.960 173.707 0.253 RESID 23 (M): CA 54.184 54.184 52.575 1.609 RESID 23 (M): CB 36.920 36.920 33.441 3.479 RESID 23 (M): H 8.704 8.704 9.180 -0.476 RESID 24 (V): N 128.959 128.959 129.453 -0.494 RESID 24 (V): HA 4.338 4.338 3.976 0.362 RESID 24 (V): C 174.245 174.245 174.011 0.234 RESID 24 (V): CA 61.753 61.753 62.035 -0.282 RESID 24 (V): CB 31.821 31.821 30.890 0.931 RESID 24 (V): H 9.908 9.908 8.986 0.922 RESID 25 (Y): N 129.726 129.726 130.220 -0.494 RESID 25 (Y): HA 5.227 5.227 4.940 0.287 RESID 25 (Y): C 173.393 173.393 173.974 -0.581 RESID 25 (Y): CA 53.083 53.083 55.978 -2.895 RESID 25 (Y): CB 39.518 39.518 39.619 -0.101 RESID 25 (Y): H 9.031 9.031 9.021 0.010 RESID 26 (F): N 126.719 126.719 127.693 -0.974 RESID 26 (F): HA 5.095 5.095 4.733 0.362 RESID 26 (F): C 174.151 174.151 174.930 -0.779 RESID 26 (F): CA 57.438 57.438 57.691 -0.253 RESID 26 (F): CB 39.624 39.624 39.108 0.516 RESID 26 (F): H 9.162 9.162 8.839 0.323 RESID 27 (H): N 118.311 118.311 120.480 -2.169 RESID 27 (H): HA 5.162 5.162 4.940 0.222 RESID 27 (H): C 173.044 173.044 173.602 -0.558 RESID 27 (H): CA 53.460 53.460 54.086 -0.626 RESID 27 (H): CB 35.088 35.088 32.445 2.643 RESID 27 (H): H 8.168 8.168 8.832 -0.664 RESID 28 (S): N 112.150 112.150 116.388 -4.238 RESID 28 (S): HA 4.790 4.790 5.095 -0.305 RESID 28 (S): C 176.815 176.815 175.410 1.405 RESID 28 (S): CA 56.260 56.260 55.203 1.058 RESID 28 (S): CB 65.470 65.470 65.387 0.083 RESID 28 (S): H 7.545 7.545 8.265 -0.720 RESID 29 (E): N 130.603 130.603 123.108 7.495 RESID 29 (E): HA 4.100 4.100 4.160 -0.060 RESID 29 (E): C 176.980 176.980 176.319 0.661 RESID 29 (E): CA 58.670 58.670 58.800 -0.130 RESID 29 (E): CB 29.639 29.639 29.039 0.600 RESID 29 (E): H 9.681 9.681 8.983 0.698 RESID 30 (H): N 114.752 114.752 117.275 -2.523 RESID 30 (H): HA 4.694 4.694 4.626 0.068 RESID 30 (H): C 173.679 173.679 174.867 -1.188 RESID 30 (H): CA 54.393 54.393 55.563 -1.170 RESID 30 (H): CB 29.372 29.372 31.464 -2.092 RESID 30 (H): H 8.226 8.226 7.844 0.382 RESID 31 (C): N 124.685 124.685 115.624 9.061 RESID 31 (C): HA 4.946 4.946 4.278 0.668 RESID 31 (C): C 175.771 175.771 174.042 1.729 RESID 31 (C): CA 56.116 56.116 59.093 -2.977 RESID 31 (C): CB 31.415 31.415 27.848 3.567 RESID 31 (C): H 7.091 7.091 8.508 -1.417 RESID 32 (P): HA 4.334 4.334 4.414 -0.080 RESID 32 (P): C 179.352 179.352 176.776 2.576 RESID 32 (P): CA 64.193 64.193 63.909 0.284 RESID 32 (P): CB 32.072 32.072 32.450 -0.378 RESID 33 (Y): N 125.092 125.092 116.841 8.251 RESID 33 (Y): HA 4.495 4.495 4.585 -0.090 RESID 33 (Y): C 179.457 179.457 178.046 1.411 RESID 33 (Y): CA 60.880 60.880 60.099 0.781 RESID 33 (Y): CB 38.345 38.345 37.831 0.514 RESID 33 (Y): H 8.621 8.621 8.673 -0.052 RESID 34 (C): N 127.272 127.272 119.085 8.187 RESID 34 (C): HA 4.335 4.335 4.107 0.228 RESID 34 (C): C 176.672 176.672 176.623 0.049 RESID 34 (C): CA 64.159 64.159 62.308 1.851 RESID 34 (C): CB 28.877 28.877 27.571 1.306 RESID 34 (C): H 9.440 9.440 8.682 0.758 RESID 35 (Q): N 118.373 118.373 118.583 -0.210 RESID 35 (Q): HA 4.059 4.059 3.848 0.211 RESID 35 (Q): CA 59.374 59.374 59.090 0.284 RESID 35 (Q): CB 27.576 27.576 27.528 0.048 RESID 35 (Q): H 7.866 7.866 8.623 -0.757 RESID 36 (Q): HA 4.246 4.246 4.180 0.066 RESID 36 (Q): C 178.881 178.881 178.544 0.337 RESID 36 (Q): CA 59.626 59.626 58.650 0.976 RESID 36 (Q): CB 28.605 28.605 28.320 0.285 RESID 37 (M): N 117.759 117.759 119.930 -2.171 RESID 37 (M): HA 4.488 4.488 4.136 0.352 RESID 37 (M): C 179.838 179.838 178.192 1.646 RESID 37 (M): CA 57.229 57.229 59.763 -2.534 RESID 37 (M): CB 29.983 29.983 32.729 -2.746 RESID 37 (M): H 8.125 8.125 8.697 -0.572 RESID 38 (N): N 122.249 122.249 117.597 4.652 RESID 38 (N): HA 4.362 4.362 4.362 -0.000 RESID 38 (N): C 177.355 177.355 177.453 -0.098 RESID 38 (N): CA 56.435 56.435 57.022 -0.587 RESID 38 (N): CB 37.512 37.512 38.515 -1.003 RESID 38 (N): H 9.245 9.245 8.799 0.446 RESID 39 (T): N 113.554 113.554 115.222 -1.668 RESID 39 (T): HA 3.853 3.853 3.901 -0.048 RESID 39 (T): C 176.277 176.277 175.489 0.788 RESID 39 (T): CA 65.843 65.843 65.966 -0.123 RESID 39 (T): CB 69.595 69.595 68.315 1.280 RESID 39 (T): H 8.034 8.034 7.531 0.503 RESID 40 (F): N 116.394 116.394 117.808 -1.414 RESID 40 (F): HA 4.820 4.820 4.578 0.242 RESID 40 (F): C 176.255 176.255 177.272 -1.017 RESID 40 (F): CA 59.715 59.715 60.728 -1.013 RESID 40 (F): CB 40.885 40.885 38.857 2.028 RESID 40 (F): H 8.309 8.309 7.656 0.653 RESID 41 (V): N 117.246 117.246 118.784 -1.538 RESID 41 (V): HA 4.306 4.306 3.690 0.616 RESID 41 (V): C 176.704 176.704 178.481 -1.777 RESID 41 (V): CA 65.839 65.839 66.126 -0.287 RESID 41 (V): CB 33.639 33.639 31.867 1.772 RESID 41 (V): H 7.678 7.678 8.074 -0.396 RESID 42 (L): N 117.179 117.179 117.120 0.059 RESID 42 (L): HA 3.948 3.948 4.198 -0.250 RESID 42 (L): C 175.837 175.837 176.576 -0.739 RESID 42 (L): CA 57.296 57.296 55.709 1.587 RESID 42 (L): CB 41.115 41.115 41.966 -0.851 RESID 42 (L): H 8.882 8.882 8.587 0.295 RESID 43 (S): N 105.494 105.494 112.079 -6.585 RESID 43 (S): HA 4.408 4.408 4.454 -0.046 RESID 43 (S): C 175.397 175.397 174.072 1.325 RESID 43 (S): CA 57.144 57.144 58.895 -1.751 RESID 43 (S): CB 64.117 64.117 63.563 0.554 RESID 43 (S): H 6.785 6.785 7.419 -0.634 RESID 44 (D): N 126.617 126.617 124.373 2.244 RESID 44 (D): HA 4.811 4.811 4.601 0.210 RESID 44 (D): C 175.644 175.644 175.827 -0.183 RESID 44 (D): CA 52.673 52.673 53.682 -1.009 RESID 44 (D): CB 43.673 43.673 42.370 1.303 RESID 44 (D): H 7.443 7.443 7.278 0.165 RESID 45 (P): HA 4.352 4.352 4.260 0.092 RESID 45 (P): C 178.792 178.792 178.175 0.617 RESID 45 (P): CA 65.759 65.759 65.237 0.522 RESID 45 (P): CB 32.339 32.339 32.019 0.320 RESID 46 (G): N 107.270 107.270 105.517 1.753 RESID 46 (G): C 176.799 176.799 176.284 0.515 RESID 46 (G): CA 47.028 47.028 46.766 0.262 RESID 46 (G): H 8.161 8.161 8.493 -0.332 RESID 47 (V): N 124.473 124.473 121.484 2.989 RESID 47 (V): HA 3.595 3.595 3.720 -0.125 RESID 47 (V): C 177.886 177.886 177.932 -0.046 RESID 47 (V): CA 66.500 66.500 65.408 1.092 RESID 47 (V): CB 32.425 32.425 30.782 1.643 RESID 47 (V): H 8.344 8.344 8.095 0.249 RESID 48 (S): N 113.807 113.807 115.881 -2.074 RESID 48 (S): HA 4.053 4.053 4.125 -0.072 RESID 48 (S): C 176.889 176.889 176.637 0.252 RESID 48 (S): CA 62.777 62.777 61.838 0.939 RESID 48 (S): CB 62.884 62.884 62.941 -0.057 RESID 48 (S): H 9.023 9.023 8.800 0.223 RESID 49 (R): N 119.875 119.875 119.534 0.341 RESID 49 (R): HA 4.164 4.164 4.142 0.022 RESID 49 (R): C 179.398 179.398 178.829 0.569 RESID 49 (R): CA 59.558 59.558 58.659 0.899 RESID 49 (R): CB 30.247 30.247 30.060 0.187 RESID 49 (R): H 8.081 8.081 7.674 0.407 RESID 50 (L): N 121.717 121.717 120.681 1.036 RESID 50 (L): HA 4.379 4.379 4.077 0.302 RESID 50 (L): C 179.482 179.482 178.356 1.126 RESID 50 (L): CA 58.206 58.206 57.599 0.607 RESID 50 (L): CB 41.835 41.835 41.824 0.011 RESID 50 (L): H 7.291 7.291 7.716 -0.425 RESID 51 (L): N 118.677 118.677 119.407 -0.730 RESID 51 (L): HA 4.290 4.290 4.010 0.280 RESID 51 (L): C 179.233 179.233 179.474 -0.241 RESID 51 (L): CA 58.343 58.343 57.728 0.615 RESID 51 (L): CB 42.386 42.386 40.436 1.950 RESID 51 (L): H 8.358 8.358 7.587 0.771 RESID 52 (E): N 116.437 116.437 117.507 -1.070 RESID 52 (E): HA 4.168 4.168 4.023 0.145 RESID 52 (E): C 178.898 178.898 178.620 0.278 RESID 52 (E): CA 58.993 58.993 58.850 0.143 RESID 52 (E): CB 30.205 30.205 28.972 1.233 RESID 52 (E): H 8.715 8.715 8.259 0.456 RESID 53 (A): N 119.092 119.092 120.119 -1.027 RESID 53 (A): HA 4.427 4.427 4.187 0.240 RESID 53 (A): C 180.298 180.298 178.326 1.972 RESID 53 (A): CA 54.563 54.563 54.708 -0.145 RESID 53 (A): CB 20.218 20.218 19.387 0.831 RESID 53 (A): H 7.782 7.782 7.676 0.106 RESID 54 (R): N 111.562 111.562 112.884 -1.322 RESID 54 (R): HA 4.655 4.655 4.481 0.174 RESID 54 (R): C 175.560 175.560 174.521 1.039 RESID 54 (R): CA 55.031 55.031 55.113 -0.082 RESID 54 (R): CB 33.337 33.337 30.426 2.911 RESID 54 (R): H 7.740 7.740 7.823 -0.083 RESID 55 (F): N 117.038 117.038 120.755 -3.717 RESID 55 (F): HA 5.662 5.662 5.408 0.254 RESID 55 (F): CA 56.828 56.828 57.127 -0.299 RESID 55 (F): CB 43.282 43.282 42.916 0.366 RESID 55 (F): H 8.555 8.555 8.615 -0.060 RESID 56 (V): N 121.038 121.038 123.056 -2.018 RESID 56 (V): HA 4.325 4.325 4.295 0.030 RESID 56 (V): C 175.305 175.305 174.948 0.357 RESID 56 (V): CA 62.946 62.946 61.476 1.470 RESID 56 (V): CB 34.505 34.505 32.506 1.999 RESID 56 (V): H 8.817 8.817 9.403 -0.586 RESID 57 (V): N 125.781 125.781 129.329 -3.548 RESID 57 (V): HA 4.976 4.976 4.358 0.618 RESID 57 (V): C 174.535 174.535 174.683 -0.148 RESID 57 (V): CA 61.390 61.390 61.525 -0.135 RESID 57 (V): CB 32.936 32.936 31.386 1.550 RESID 57 (V): H 9.498 9.498 8.187 1.311 RESID 58 (A): N 128.137 128.137 131.407 -3.270 RESID 58 (A): HA 5.621 5.621 5.419 0.202 RESID 58 (A): C 175.953 175.953 176.568 -0.615 RESID 58 (A): CA 48.764 48.764 49.802 -1.038 RESID 58 (A): CB 21.715 21.715 20.131 1.583 RESID 58 (A): H 9.062 9.062 9.216 -0.154 RESID 59 (S): N 117.343 117.343 121.352 -4.009 RESID 59 (S): HA 4.693 4.693 5.084 -0.391 RESID 59 (S): C 174.092 174.092 173.761 0.331 RESID 59 (S): CA 56.135 56.135 57.796 -1.661 RESID 59 (S): CB 63.731 63.731 63.648 0.083 RESID 59 (S): H 8.676 8.676 8.787 -0.111 RESID 60 (V): N 129.829 129.829 129.195 0.634 RESID 60 (V): HA 3.929 3.929 4.273 -0.344 RESID 60 (V): C 172.999 172.999 173.873 -0.874 RESID 60 (V): CA 61.522 61.522 60.616 0.906 RESID 60 (V): CB 33.335 33.335 34.115 -0.780 RESID 60 (V): H 8.716 8.716 8.208 0.508 RESID 61 (S): N 119.457 119.457 123.337 -3.880 RESID 61 (S): HA 4.211 4.211 4.664 -0.453 RESID 61 (S): C 178.511 178.511 174.742 3.769 RESID 61 (S): CA 55.404 55.404 57.085 -1.681 RESID 61 (S): CB 63.080 63.080 63.566 -0.486 RESID 61 (S): H 8.250 8.250 8.820 -0.570 RESID 62 (V): N 123.331 123.331 127.264 -3.933 RESID 62 (V): HA 4.041 4.041 4.142 -0.101 RESID 62 (V): C 174.434 174.434 174.110 0.324 RESID 62 (V): CA 62.777 62.777 61.145 1.632 RESID 62 (V): CB 29.867 29.867 29.626 0.241 RESID 62 (V): H 8.954 8.954 8.491 0.463 RESID 63 (D): N 119.953 119.953 122.857 -2.904 RESID 63 (D): HA 4.719 4.719 4.745 -0.026 RESID 63 (D): C 175.930 175.930 176.028 -0.098 RESID 63 (D): CA 54.930 54.930 54.180 0.750 RESID 63 (D): CB 41.218 41.218 42.574 -1.356 RESID 63 (D): H 7.966 7.966 8.245 -0.279 RESID 64 (T): N 108.822 108.822 113.687 -4.865 RESID 64 (T): HA 4.963 4.963 4.621 0.342 RESID 64 (T): C 173.012 173.012 174.756 -1.744 RESID 64 (T): CA 58.176 58.176 59.332 -1.156 RESID 64 (T): CB 70.326 70.326 68.934 1.392 RESID 64 (T): H 7.315 7.315 7.504 -0.189 RESID 65 (P): HA 4.288 4.288 4.060 0.228 RESID 65 (P): C 180.307 180.307 178.557 1.750 RESID 65 (P): CA 65.841 65.841 66.152 -0.311 RESID 65 (P): CB 31.961 31.961 31.574 0.387 RESID 66 (E): N 118.398 118.398 117.571 0.827 RESID 66 (E): HA 4.161 4.161 4.132 0.029 RESID 66 (E): C 179.940 179.940 178.800 1.140 RESID 66 (E): CA 59.939 59.939 59.752 0.187 RESID 66 (E): CB 28.871 28.871 27.780 1.091 RESID 66 (E): H 9.304 9.304 8.847 0.457 RESID 67 (G): N 110.592 110.592 107.886 2.706 RESID 67 (G): C 176.529 176.529 176.649 -0.120 RESID 67 (G): CA 46.864 46.864 46.518 0.346 RESID 67 (G): H 8.172 8.172 8.252 -0.080 RESID 68 (Q): N 121.948 121.948 120.623 1.325 RESID 68 (Q): HA 4.013 4.013 4.103 -0.090 RESID 68 (Q): C 179.366 179.366 178.363 1.003 RESID 68 (Q): CA 59.191 59.191 57.867 1.323 RESID 68 (Q): CB 27.934 27.934 28.152 -0.218 RESID 68 (Q): H 8.504 8.504 8.668 -0.164 RESID 69 (E): N 120.280 120.280 121.696 -1.416 RESID 69 (E): HA 4.170 4.170 4.076 0.094 RESID 69 (E): C 179.360 179.360 178.821 0.539 RESID 69 (E): CA 59.490 59.490 59.163 0.327 RESID 69 (E): CB 28.931 28.931 28.959 -0.028 RESID 69 (E): H 7.815 7.815 8.424 -0.609 RESID 70 (L): N 121.041 121.041 120.040 1.001 RESID 70 (L): HA 4.116 4.116 4.266 -0.150 RESID 70 (L): C 178.961 178.961 178.751 0.210 RESID 70 (L): CA 58.193 58.193 58.258 -0.065 RESID 70 (L): CB 42.727 42.727 41.715 1.012 RESID 70 (L): H 7.758 7.758 7.767 -0.009 RESID 71 (A): N 122.094 122.094 122.091 0.003 RESID 71 (A): HA 3.573 3.573 3.906 -0.333 RESID 71 (A): C 179.966 179.966 178.971 0.995 RESID 71 (A): CA 55.038 55.038 55.317 -0.279 RESID 71 (A): CB 17.419 17.419 18.226 -0.807 RESID 71 (A): H 8.745 8.745 8.139 0.606 RESID 72 (R): N 118.463 118.463 117.437 1.026 RESID 72 (R): HA 4.121 4.121 4.159 -0.038 RESID 72 (R): C 180.905 180.905 178.055 2.850 RESID 72 (R): CA 59.524 59.524 58.124 1.400 RESID 72 (R): CB 30.302 30.302 30.119 0.183 RESID 72 (R): H 7.862 7.862 7.838 0.024 RESID 73 (R): N 122.223 122.223 120.028 2.195 RESID 73 (R): HA 3.958 3.958 4.023 -0.065 RESID 73 (R): C 178.562 178.562 177.934 0.628 RESID 73 (R): CA 59.538 59.538 58.670 0.868 RESID 73 (R): CB 30.191 30.191 30.677 -0.486 RESID 73 (R): H 8.189 8.189 7.975 0.214 RESID 74 (Y): N 114.319 114.319 115.990 -1.671 RESID 74 (Y): HA 4.401 4.401 4.493 -0.092 RESID 74 (Y): C 174.321 174.321 174.738 -0.417 RESID 74 (Y): CA 59.784 59.784 59.061 0.723 RESID 74 (Y): CB 39.264 39.264 39.385 -0.121 RESID 74 (Y): H 8.047 8.047 8.326 -0.280 RESID 75 (R): N 119.572 119.572 116.873 2.699 RESID 75 (R): HA 3.869 3.869 4.108 -0.239 RESID 75 (R): C 175.880 175.880 174.615 1.265 RESID 75 (R): CA 56.840 56.840 56.717 0.123 RESID 75 (R): CB 26.508 26.508 27.183 -0.675 RESID 75 (R): H 7.865 7.865 7.626 0.239 RESID 76 (V): N 119.885 119.885 123.132 -3.247 RESID 76 (V): HA 3.791 3.791 4.273 -0.482 RESID 76 (V): C 176.374 176.374 173.724 2.650 RESID 76 (V): CA 60.756 60.756 59.411 1.345 RESID 76 (V): CB 31.913 31.913 32.631 -0.718 RESID 76 (V): H 8.024 8.024 7.662 0.362 RESID 77 (P): HA 4.397 4.397 4.711 -0.314 RESID 77 (P): C 175.829 175.829 176.722 -0.893 RESID 77 (P): CA 63.462 63.462 62.026 1.436 RESID 77 (P): CB 31.757 31.757 32.119 -0.362 RESID 78 (G): N 105.453 105.453 111.808 -6.355 RESID 78 (G): C 171.794 171.794 173.345 -1.551 RESID 78 (G): CA 44.609 44.609 45.028 -0.419 RESID 78 (G): H 6.725 6.725 8.508 -1.783 RESID 79 (T): N 110.056 110.056 115.215 -5.159 RESID 79 (T): HA 4.886 4.886 4.065 0.821 RESID 79 (T): CA 57.957 57.957 63.339 -5.382 RESID 79 (T): CB 70.685 70.685 68.817 1.868 RESID 79 (T): H 8.771 8.771 8.085 0.686 RESID 80 (P): HA 5.079 5.079 4.513 0.566 RESID 80 (P): C 176.536 176.536 175.952 0.584 RESID 80 (P): CA 62.559 62.559 61.982 0.577 RESID 80 (P): CB 35.671 35.671 32.781 2.890 RESID 81 (T): N 116.755 116.755 118.609 -1.854 RESID 81 (T): HA 5.425 5.425 4.846 0.579 RESID 81 (T): C 171.960 171.960 173.198 -1.238 RESID 81 (T): CA 63.540 63.540 61.673 1.867 RESID 81 (T): CB 71.840 71.840 71.343 0.497 RESID 81 (T): H 8.176 8.176 7.796 0.380 RESID 82 (F): N 126.263 126.263 127.120 -0.857 RESID 82 (F): HA 5.636 5.636 5.312 0.324 RESID 82 (F): C 174.738 174.738 174.884 -0.146 RESID 82 (F): CA 55.770 55.770 56.051 -0.281 RESID 82 (F): CB 41.280 41.280 40.630 0.650 RESID 82 (F): H 9.540 9.540 9.341 0.199 RESID 83 (V): N 123.703 123.703 123.625 0.078 RESID 83 (V): HA 4.541 4.541 4.783 -0.242 RESID 83 (V): C 174.159 174.159 174.840 -0.681 RESID 83 (V): CA 62.029 62.029 61.657 0.372 RESID 83 (V): CB 35.107 35.107 32.960 2.147 RESID 83 (V): H 9.208 9.208 8.991 0.217 RESID 84 (F): N 126.003 126.003 127.953 -1.950 RESID 84 (F): HA 5.810 5.810 5.570 0.240 RESID 84 (F): C 175.481 175.481 175.204 0.277 RESID 84 (F): CA 57.253 57.253 56.846 0.407 RESID 84 (F): CB 41.812 41.812 40.202 1.610 RESID 84 (F): H 8.878 8.878 9.597 -0.719 RESID 85 (L): N 123.597 123.597 124.080 -0.483 RESID 85 (L): HA 5.894 5.894 5.666 0.228 RESID 85 (L): C 176.528 176.528 176.372 0.156 RESID 85 (L): CA 53.370 53.370 53.543 -0.173 RESID 85 (L): CB 48.199 48.199 44.647 3.553 RESID 85 (L): H 9.604 9.604 9.255 0.349 RESID 86 (V): N 118.274 118.274 123.026 -4.752 RESID 86 (V): HA 5.218 5.218 4.689 0.529 RESID 86 (V): CA 57.561 57.561 59.401 -1.840 RESID 86 (V): CB 35.493 35.493 33.189 2.304 RESID 86 (V): H 9.457 9.457 9.212 0.245 RESID 87 (P): HA 3.948 3.948 4.294 -0.346 RESID 87 (P): C 177.132 177.132 175.721 1.411 RESID 87 (P): CA 62.363 62.363 62.401 -0.038 RESID 87 (P): CB 30.658 30.658 31.225 -0.567 RESID 88 (K): N 124.554 124.554 125.958 -1.404 RESID 88 (K): HA 4.279 4.279 4.417 -0.138 RESID 88 (K): C 175.739 175.739 175.972 -0.233 RESID 88 (K): CA 55.650 55.650 55.479 0.171 RESID 88 (K): CB 34.698 34.698 34.304 0.394 RESID 88 (K): H 8.119 8.119 8.712 -0.593 RESID 89 (A): N 130.786 130.786 128.928 1.858 RESID 89 (A): HA 3.970 3.970 3.983 -0.013 RESID 89 (A): C 176.947 176.947 177.620 -0.673 RESID 89 (A): CA 53.190 53.190 52.997 0.193 RESID 89 (A): CB 17.379 17.379 17.298 0.081 RESID 89 (A): H 9.128 9.128 9.078 0.050 RESID 90 (G): N 106.698 106.698 103.305 3.393 RESID 90 (G): C 173.352 173.352 173.924 -0.572 RESID 90 (G): CA 45.586 45.586 44.624 0.962 RESID 90 (G): H 8.393 8.393 8.191 0.202 RESID 91 (A): N 125.038 125.038 122.591 2.447 RESID 91 (A): HA 4.577 4.577 4.536 0.041 RESID 91 (A): C 175.940 175.940 175.045 0.895 RESID 91 (A): CA 50.462 50.462 50.573 -0.111 RESID 91 (A): CB 20.652 20.652 20.523 0.129 RESID 91 (A): H 7.788 7.788 7.364 0.424 RESID 92 (W): N 120.760 120.760 117.751 3.009 RESID 92 (W): HA 5.140 5.140 5.531 -0.391 RESID 92 (W): C 175.960 175.960 176.258 -0.298 RESID 92 (W): CA 56.851 56.851 56.216 0.635 RESID 92 (W): CB 32.673 32.673 32.132 0.541 RESID 92 (W): H 8.235 8.235 8.246 -0.011 RESID 93 (E): N 124.341 124.341 123.455 0.886 RESID 93 (E): HA 4.861 4.861 4.800 0.061 RESID 93 (E): C 175.515 175.515 175.318 0.197 RESID 93 (E): CA 54.779 54.779 54.635 0.144 RESID 93 (E): CB 33.192 33.192 33.526 -0.334 RESID 93 (E): H 9.264 9.264 9.003 0.261 RESID 94 (E): N 126.987 126.987 128.943 -1.956 RESID 94 (E): HA 5.197 5.197 4.622 0.575 RESID 94 (E): C 177.604 177.604 175.936 1.668 RESID 94 (E): CA 56.604 56.604 57.245 -0.640 RESID 94 (E): CB 30.078 30.078 29.462 0.616 RESID 94 (E): H 9.123 9.123 9.128 -0.005 RESID 95 (V): N 122.004 122.004 126.650 -4.646 RESID 95 (V): HA 4.692 4.692 4.347 0.345 RESID 95 (V): C 175.719 175.719 175.515 0.204 RESID 95 (V): CA 61.335 61.335 62.118 -0.783 RESID 95 (V): CB 33.265 33.265 33.024 0.241 RESID 95 (V): H 9.099 9.099 8.677 0.422 RESID 96 (G): N 107.961 107.961 109.272 -1.311 RESID 96 (G): C 171.052 171.052 172.110 -1.058 RESID 96 (G): CA 46.112 46.112 45.259 0.853 RESID 96 (G): H 7.754 7.754 7.717 0.037 RESID 97 (R): N 117.467 117.467 126.973 -9.506 RESID 97 (R): HA 5.677 5.677 5.484 0.193 RESID 97 (R): C 174.403 174.403 175.556 -1.153 RESID 97 (R): CA 55.626 55.626 55.249 0.377 RESID 97 (R): CB 34.313 34.313 31.894 2.419 RESID 97 (R): H 8.489 8.489 8.562 -0.073 RESID 98 (L): N 122.922 122.922 127.284 -4.362 RESID 98 (L): HA 4.925 4.925 4.939 -0.014 RESID 98 (L): C 174.871 174.871 175.010 -0.139 RESID 98 (L): CA 53.971 53.971 54.311 -0.340 RESID 98 (L): CB 46.542 46.542 46.632 -0.090 RESID 98 (L): H 9.504 9.504 9.362 0.142 RESID 99 (F): N 124.212 124.212 122.751 1.461 RESID 99 (F): HA 5.648 5.648 5.474 0.174 RESID 99 (F): CA 55.751 55.751 56.895 -1.144 RESID 99 (F): CB 41.232 41.232 42.212 -0.980 RESID 99 (F): H 9.146 9.146 8.813 0.333 RESID 100 (G): N 116.438 116.438 115.625 0.813 RESID 100 (G): C 173.343 173.343 172.642 0.701 RESID 100 (G): CA 43.436 43.436 44.460 -1.024 RESID 100 (G): H 8.464 8.464 7.889 0.575 RESID 101 (S): N 112.597 112.597 117.927 -5.330 RESID 101 (S): HA 4.616 4.616 4.697 -0.081 RESID 101 (S): C 175.075 175.075 174.362 0.713 RESID 101 (S): CA 58.288 58.288 58.286 0.002 RESID 101 (S): CB 64.305 64.305 64.032 0.273 RESID 101 (S): H 8.366 8.366 8.352 0.014 RESID 102 (R): N 119.662 119.662 122.593 -2.931 RESID 102 (R): HA 4.931 4.931 4.903 0.028 RESID 102 (R): CA 52.820 52.820 52.687 0.133 RESID 102 (R): CB 31.442 31.442 29.703 1.739 RESID 102 (R): H 7.767 7.767 7.847 -0.080 RESID 103 (P): HA 4.551 4.551 4.621 -0.070 RESID 103 (P): C 177.345 177.345 177.720 -0.375 RESID 103 (P): CA 62.076 62.076 62.599 -0.523 RESID 103 (P): CB 32.868 32.868 32.481 0.387 RESID 104 (R): N 121.205 121.205 123.610 -2.405 RESID 104 (R): HA 3.932 3.932 3.974 -0.042 RESID 104 (R): C 177.368 177.368 178.073 -0.705 RESID 104 (R): CA 60.911 60.911 59.533 1.377 RESID 104 (R): CB 30.164 30.164 28.882 1.282 RESID 104 (R): H 8.986 8.986 8.755 0.231 RESID 105 (A): N 119.508 119.508 120.063 -0.555 RESID 105 (A): HA 4.109 4.109 4.244 -0.135 RESID 105 (A): C 181.065 181.065 179.334 1.731 RESID 105 (A): CA 55.745 55.745 54.292 1.453 RESID 105 (A): CB 18.296 18.296 18.264 0.032 RESID 105 (A): H 9.033 9.033 8.382 0.651 RESID 106 (E): N 117.537 117.537 119.440 -1.903 RESID 106 (E): HA 4.129 4.129 4.134 -0.005 RESID 106 (E): C 178.041 178.041 178.669 -0.628 RESID 106 (E): CA 58.793 58.793 58.382 0.411 RESID 106 (E): CB 30.234 30.234 29.189 1.045 RESID 106 (E): H 7.201 7.201 7.596 -0.395 RESID 107 (F): N 120.721 120.721 121.875 -1.154 RESID 107 (F): HA 4.184 4.184 4.380 -0.196 RESID 107 (F): C 177.235 177.235 177.220 0.015 RESID 107 (F): CA 61.743 61.743 61.550 0.193 RESID 107 (F): CB 40.083 40.083 39.429 0.654 RESID 107 (F): H 8.555 8.555 8.844 -0.289 RESID 108 (L): N 117.219 117.219 116.453 0.766 RESID 108 (L): HA 3.831 3.831 3.985 -0.154 RESID 108 (L): C 178.406 178.406 178.316 0.090 RESID 108 (L): CA 58.484 58.484 57.900 0.584 RESID 108 (L): CB 42.152 42.152 40.882 1.270 RESID 108 (L): H 8.364 8.364 8.256 0.108 RESID 109 (K): N 118.680 118.680 120.968 -2.288 RESID 109 (K): HA 3.901 3.901 3.892 0.009 RESID 109 (K): C 179.696 179.696 178.575 1.121 RESID 109 (K): CA 60.182 60.182 59.709 0.473 RESID 109 (K): CB 32.266 32.266 32.256 0.010 RESID 109 (K): H 7.330 7.330 7.805 -0.475 RESID 110 (E): N 119.802 119.802 118.973 0.829 RESID 110 (E): HA 3.961 3.961 3.970 -0.009 RESID 110 (E): C 179.903 179.903 178.726 1.177 RESID 110 (E): CA 59.124 59.124 58.677 0.447 RESID 110 (E): CB 28.772 28.772 29.196 -0.424 RESID 110 (E): H 8.077 8.077 7.874 0.203 RESID 111 (L): N 120.129 120.129 121.534 -1.405 RESID 111 (L): HA 3.532 3.532 3.406 0.126 RESID 111 (L): C 179.792 179.792 178.316 1.476 RESID 111 (L): CA 57.434 57.434 57.484 -0.050 RESID 111 (L): CB 42.728 42.728 41.578 1.149 RESID 111 (L): H 8.341 8.341 8.250 0.091 RESID 112 (R): N 118.350 118.350 119.191 -0.841 RESID 112 (R): HA 3.896 3.896 3.815 0.081 RESID 112 (R): C 179.446 179.446 178.143 1.303 RESID 112 (R): CA 60.323 60.323 59.672 0.652 RESID 112 (R): CB 29.878 29.878 29.886 -0.008 RESID 112 (R): H 8.166 8.166 8.033 0.133 RESID 113 (Q): N 118.358 118.358 118.443 -0.085 RESID 113 (Q): HA 4.093 4.093 4.108 -0.015 RESID 113 (Q): C 179.137 179.137 178.529 0.608 RESID 113 (Q): CA 58.831 58.831 58.545 0.286 RESID 113 (Q): CB 28.470 28.470 28.250 0.220 RESID 113 (Q): H 7.842 7.842 7.779 0.063 RESID 114 (V): N 120.174 120.174 121.079 -0.905 RESID 114 (V): HA 3.651 3.651 3.801 -0.150 RESID 114 (V): C 177.853 177.853 178.482 -0.629 RESID 114 (V): CA 66.063 66.063 64.987 1.076 RESID 114 (V): CB 31.239 31.239 30.630 0.610 RESID 114 (V): H 7.947 7.947 7.680 0.267 RESID 115 (C): N 117.549 117.549 120.977 -3.428 RESID 115 (C): HA 4.080 4.080 4.327 -0.247 RESID 115 (C): C 177.204 177.204 177.449 -0.245 RESID 115 (C): CA 63.574 63.574 62.643 0.931 RESID 115 (C): CB 26.757 26.757 26.099 0.658 RESID 115 (C): H 7.801 7.801 8.497 -0.696 RESID 116 (V): N 119.053 119.053 119.534 -0.481 RESID 116 (V): HA 3.853 3.853 3.723 0.130 RESID 116 (V): C 178.840 178.840 177.819 1.021 RESID 116 (V): CA 65.442 65.442 66.138 -0.696 RESID 116 (V): CB 31.908 31.908 30.966 0.942 RESID 116 (V): H 7.465 7.465 8.031 -0.566 RESID 117 (K): N 121.003 121.003 119.409 1.594 RESID 117 (K): HA 4.176 4.176 4.411 -0.235 RESID 117 (K): C 178.689 178.689 179.377 -0.688 RESID 117 (K): CA 58.555 58.555 58.465 0.090 RESID 117 (K): CB 32.718 32.718 32.061 0.657 RESID 117 (K): H 7.915 7.915 7.763 0.152 RESID 118 (G): N 106.132 106.132 107.926 -1.794 RESID 118 (G): C 174.909 174.909 175.016 -0.107 RESID 118 (G): CA 45.964 45.964 46.134 -0.170 RESID 118 (G): H 8.472 8.472 7.783 0.689 RESID 119 (G): N 107.977 107.977 107.081 0.896 RESID 119 (G): C 174.631 174.631 172.456 2.175 RESID 119 (G): CA 45.966 45.966 44.724 1.242 RESID 119 (G): H 7.791 7.791 7.815 -0.024 RESID 120 (A): N 123.981 123.981 122.760 1.221 RESID 120 (A): HA 4.413 4.413 5.016 -0.603 RESID 120 (A): C 178.143 178.143 175.909 2.234 RESID 120 (A): CA 52.816 52.816 51.961 0.855 RESID 120 (A): CB 19.102 19.102 18.953 0.149 RESID 120 (A): H 8.171 8.171 7.504 0.667 RESID 121 (C): N 117.342 117.342 119.577 -2.235 RESID 121 (C): HA 4.510 4.510 4.884 -0.374 RESID 121 (C): C 175.318 175.318 175.148 0.170 RESID 121 (C): CA 58.974 58.974 56.775 2.199 RESID 121 (C): CB 28.109 28.109 28.765 -0.655 RESID 121 (C): H 8.200 8.200 9.621 -1.421 RESID 122 (G): N 110.351 110.351 109.189 1.162 RESID 122 (G): C 174.299 174.299 174.223 0.076 RESID 122 (G): CA 45.525 45.525 45.528 -0.002 RESID 122 (G): H 8.367 8.367 8.376 -0.009 RESID 123 (E): N 120.589 120.589 120.198 0.391 RESID 123 (E): HA 4.307 4.307 4.430 -0.123 RESID 123 (E): C 177.296 177.296 177.385 -0.089 RESID 123 (E): CA 56.830 56.830 55.039 1.791 RESID 123 (E): CB 30.461 30.461 29.862 0.599 RESID 123 (E): H 8.280 8.280 8.049 0.231 RESID 124 (G): N 109.521 109.521 107.633 1.888 RESID 124 (G): C 174.189 174.189 173.948 0.241 RESID 124 (G): CA 45.540 45.540 45.036 0.504 RESID 124 (G): H 8.465 8.465 8.632 -0.167 RESID 125 (H): N 118.418 118.418 120.609 -2.191 RESID 125 (H): CA 55.971 55.971 57.045 -1.074 RESID 125 (H): CB 30.073 30.073 30.225 -0.152 RESID 125 (H): H 8.244 8.244 7.790 0.454 N HA C CA CB H RESID 3 (L): ----- -0.413 0.026 0.954 -2.739 ----- RESID 4 (R): 2.165 -0.109 -0.785 1.061 2.157 -0.832 RESID 5 (W): -2.313 -0.338 0.085 -1.355 0.752 0.167 RESID 6 (Y): -3.650 0.039 ----- 1.337 1.291 -0.473 RESID 7 (P): ----- 0.256 0.352 0.177 0.190 ----- RESID 8 (Y): -1.279 0.026 ----- -0.104 0.737 0.218 RESID 9 (P): ----- -0.047 1.600 0.489 -0.581 ----- RESID 10 (E): -0.177 -0.007 -0.081 -0.005 1.126 -1.338 RESID 11 (A): -0.770 -0.320 -0.900 -0.808 0.732 -0.157 RESID 12 (L): -3.226 -0.207 0.362 0.931 -0.468 -0.175 RESID 13 (A): -2.578 0.008 1.951 0.274 -0.304 -0.471 RESID 14 (L): 0.347 0.137 0.422 0.206 2.187 -0.553 RESID 15 (A): 0.786 -0.156 1.126 1.278 1.036 0.712 RESID 16 (Q): -3.594 -0.099 0.207 0.240 0.007 -0.127 RESID 17 (A): -0.192 -0.164 1.355 0.787 -0.650 -0.813 RESID 18 (H): -3.210 0.130 -0.566 0.292 0.120 0.227 RESID 19 (G): 3.228 ----- 0.790 2.053 ----- -0.283 RESID 20 (R): -0.104 0.029 -0.314 0.700 1.780 0.056 RESID 21 (M): -1.948 0.104 0.539 1.250 -0.633 -1.304 RESID 22 (V): -0.233 0.769 1.763 -1.094 2.414 -0.064 RESID 23 (M): -2.903 0.281 0.253 1.609 3.479 -0.476 RESID 24 (V): -0.494 0.362 0.234 -0.282 0.931 0.922 RESID 25 (Y): -0.494 0.287 -0.581 -2.895 -0.101 0.010 RESID 26 (F): -0.974 0.362 -0.779 -0.253 0.516 0.323 RESID 27 (H): -2.169 0.222 -0.558 -0.626 2.643 -0.664 RESID 28 (S): -4.238 -0.305 1.405 1.058 0.083 -0.720 RESID 29 (E): 7.495 -0.060 0.661 -0.130 0.600 0.698 RESID 30 (H): -2.523 0.068 -1.188 -1.170 -2.092 0.382 RESID 31 (C): 9.061 0.668 1.729 -2.977 3.567 -1.417 RESID 32 (P): ----- -0.080 2.576 0.284 -0.378 ----- RESID 33 (Y): 8.251 -0.090 1.411 0.781 0.514 -0.052 RESID 34 (C): 8.187 0.228 0.049 1.851 1.306 0.758 RESID 35 (Q): -0.210 0.211 ----- 0.284 0.048 -0.757 RESID 36 (Q): ----- 0.066 0.337 0.976 0.285 ----- RESID 37 (M): -2.171 0.352 1.646 -2.534 -2.746 -0.572 RESID 38 (N): 4.652 -0.000 -0.098 -0.587 -1.003 0.446 RESID 39 (T): -1.668 -0.048 0.788 -0.123 1.280 0.503 RESID 40 (F): -1.414 0.242 -1.017 -1.013 2.028 0.653 RESID 41 (V): -1.538 0.616 -1.777 -0.287 1.772 -0.396 RESID 42 (L): 0.059 -0.250 -0.739 1.587 -0.851 0.295 RESID 43 (S): -6.585 -0.046 1.325 -1.751 0.554 -0.634 RESID 44 (D): 2.244 0.210 -0.183 -1.009 1.303 0.165 RESID 45 (P): ----- 0.092 0.617 0.522 0.320 ----- RESID 46 (G): 1.753 ----- 0.515 0.262 ----- -0.332 RESID 47 (V): 2.989 -0.125 -0.046 1.092 1.643 0.249 RESID 48 (S): -2.074 -0.072 0.252 0.939 -0.057 0.223 RESID 49 (R): 0.341 0.022 0.569 0.899 0.187 0.407 RESID 50 (L): 1.036 0.302 1.126 0.607 0.011 -0.425 RESID 51 (L): -0.730 0.280 -0.241 0.615 1.950 0.771 RESID 52 (E): -1.070 0.145 0.278 0.143 1.233 0.456 RESID 53 (A): -1.027 0.240 1.972 -0.145 0.831 0.106 RESID 54 (R): -1.322 0.174 1.039 -0.082 2.911 -0.083 RESID 55 (F): -3.717 0.254 ----- -0.299 0.366 -0.060 RESID 56 (V): -2.018 0.030 0.357 1.470 1.999 -0.586 RESID 57 (V): -3.548 0.618 -0.148 -0.135 1.550 1.311 RESID 58 (A): -3.270 0.202 -0.615 -1.038 1.583 -0.154 RESID 59 (S): -4.009 -0.391 0.331 -1.661 0.083 -0.111 RESID 60 (V): 0.634 -0.344 -0.874 0.906 -0.780 0.508 RESID 61 (S): -3.880 -0.453 3.769 -1.681 -0.486 -0.570 RESID 62 (V): -3.933 -0.101 0.324 1.632 0.241 0.463 RESID 63 (D): -2.904 -0.026 -0.098 0.750 -1.356 -0.279 RESID 64 (T): -4.865 0.342 -1.744 -1.156 1.392 -0.189 RESID 65 (P): ----- 0.228 1.750 -0.311 0.387 ----- RESID 66 (E): 0.827 0.029 1.140 0.187 1.091 0.457 RESID 67 (G): 2.706 ----- -0.120 0.346 ----- -0.080 RESID 68 (Q): 1.325 -0.090 1.003 1.323 -0.218 -0.164 RESID 69 (E): -1.416 0.094 0.539 0.327 -0.028 -0.609 RESID 70 (L): 1.001 -0.150 0.210 -0.065 1.012 -0.009 RESID 71 (A): 0.003 -0.333 0.995 -0.279 -0.807 0.606 RESID 72 (R): 1.026 -0.038 2.850 1.400 0.183 0.024 RESID 73 (R): 2.195 -0.065 0.628 0.868 -0.486 0.214 RESID 74 (Y): -1.671 -0.092 -0.417 0.723 -0.121 -0.280 RESID 75 (R): 2.699 -0.239 1.265 0.123 -0.675 0.239 RESID 76 (V): -3.247 -0.482 2.650 1.345 -0.718 0.362 RESID 77 (P): ----- -0.314 -0.893 1.436 -0.362 ----- RESID 78 (G): -6.355 ----- -1.551 -0.419 ----- -1.783 RESID 79 (T): -5.159 0.821 ----- -5.382 1.868 0.686 RESID 80 (P): ----- 0.566 0.584 0.577 2.890 ----- RESID 81 (T): -1.854 0.579 -1.238 1.867 0.497 0.380 RESID 82 (F): -0.857 0.324 -0.146 -0.281 0.650 0.199 RESID 83 (V): 0.078 -0.242 -0.681 0.372 2.147 0.217 RESID 84 (F): -1.950 0.240 0.277 0.407 1.610 -0.719 RESID 85 (L): -0.483 0.228 0.156 -0.173 3.553 0.349 RESID 86 (V): -4.752 0.529 ----- -1.840 2.304 0.245 RESID 87 (P): ----- -0.346 1.411 -0.038 -0.567 ----- RESID 88 (K): -1.404 -0.138 -0.233 0.171 0.394 -0.593 RESID 89 (A): 1.858 -0.013 -0.673 0.193 0.081 0.050 RESID 90 (G): 3.393 ----- -0.572 0.962 ----- 0.202 RESID 91 (A): 2.447 0.041 0.895 -0.111 0.129 0.424 RESID 92 (W): 3.009 -0.391 -0.298 0.635 0.541 -0.011 RESID 93 (E): 0.886 0.061 0.197 0.144 -0.334 0.261 RESID 94 (E): -1.956 0.575 1.668 -0.640 0.616 -0.005 RESID 95 (V): -4.646 0.345 0.204 -0.783 0.241 0.422 RESID 96 (G): -1.311 ----- -1.058 0.853 ----- 0.037 RESID 97 (R): -9.506 0.193 -1.153 0.377 2.419 -0.073 RESID 98 (L): -4.362 -0.014 -0.139 -0.340 -0.090 0.142 RESID 99 (F): 1.461 0.174 ----- -1.144 -0.980 0.333 RESID 100 (G): 0.813 ----- 0.701 -1.024 ----- 0.575 RESID 101 (S): -5.330 -0.081 0.713 0.002 0.273 0.014 RESID 102 (R): -2.931 0.028 ----- 0.133 1.739 -0.080 RESID 103 (P): ----- -0.070 -0.375 -0.523 0.387 ----- RESID 104 (R): -2.405 -0.042 -0.705 1.377 1.282 0.231 RESID 105 (A): -0.555 -0.135 1.731 1.453 0.032 0.651 RESID 106 (E): -1.903 -0.005 -0.628 0.411 1.045 -0.395 RESID 107 (F): -1.154 -0.196 0.015 0.193 0.654 -0.289 RESID 108 (L): 0.766 -0.154 0.090 0.584 1.270 0.108 RESID 109 (K): -2.288 0.009 1.121 0.473 0.010 -0.475 RESID 110 (E): 0.829 -0.009 1.177 0.447 -0.424 0.203 RESID 111 (L): -1.405 0.126 1.476 -0.050 1.149 0.091 RESID 112 (R): -0.841 0.081 1.303 0.652 -0.008 0.133 RESID 113 (Q): -0.085 -0.015 0.608 0.286 0.220 0.063 RESID 114 (V): -0.905 -0.150 -0.629 1.076 0.610 0.267 RESID 115 (C): -3.428 -0.247 -0.245 0.931 0.658 -0.696 RESID 116 (V): -0.481 0.130 1.021 -0.696 0.942 -0.566 RESID 117 (K): 1.594 -0.235 -0.688 0.090 0.657 0.152 RESID 118 (G): -1.794 ----- -0.107 -0.170 ----- 0.689 RESID 119 (G): 0.896 ----- 2.175 1.242 ----- -0.024 RESID 120 (A): 1.221 -0.603 2.234 0.855 0.149 0.667 RESID 121 (C): -2.235 -0.374 0.170 2.199 -0.655 -1.421 RESID 122 (G): 1.162 ----- 0.076 -0.002 ----- -0.009 RESID 123 (E): 0.391 -0.123 -0.089 1.791 0.599 0.231 RESID 124 (G): 1.888 ----- 0.241 0.504 ----- -0.167 RESID 125 (H): -2.191 ----- ----- -1.074 -0.152 0.454 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 112 Average Difference: 0.734 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 134 Average Difference: -0.049 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 114 Average Difference: -0.364 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 124 Average Difference: -0.145 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 113 Average Difference: -0.551 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 112 Average Difference: 0.019 +/- 0.528 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.677 -0.627 RESID 2 (S): CA 57.351 57.351 57.558 -0.207 RESID 2 (S): CB 63.259 63.259 64.385 -1.126 RESID 3 (L): HA 4.302 4.302 4.510 -0.208 RESID 3 (L): C 175.706 175.706 177.853 -2.147 RESID 3 (L): CA 55.286 55.286 55.681 -0.395 RESID 3 (L): CB 42.920 42.920 42.421 0.499 RESID 4 (R): N 127.222 127.222 121.654 5.568 RESID 4 (R): HA 4.318 4.318 4.258 0.060 RESID 4 (R): C 173.862 173.862 174.754 -0.892 RESID 4 (R): CA 54.980 54.980 54.448 0.532 RESID 4 (R): CB 31.326 31.326 29.262 2.064 RESID 4 (R): H 8.502 8.502 8.491 0.011 RESID 5 (W): N 123.052 123.052 125.866 -2.814 RESID 5 (W): HA 5.000 5.000 5.081 -0.081 RESID 5 (W): C 176.309 176.309 176.040 0.269 RESID 5 (W): CA 54.681 54.681 55.593 -0.911 RESID 5 (W): CB 30.890 30.890 29.883 1.008 RESID 5 (W): H 8.184 8.184 8.329 -0.145 RESID 6 (Y): N 120.957 120.957 122.626 -1.669 RESID 6 (Y): HA 4.979 4.979 5.061 -0.082 RESID 6 (Y): CA 57.184 57.184 55.678 1.506 RESID 6 (Y): CB 41.337 41.337 41.030 0.307 RESID 6 (Y): H 8.818 8.818 9.266 -0.448 RESID 7 (P): HA 4.910 4.910 4.579 0.331 RESID 7 (P): C 177.869 177.869 177.578 0.291 RESID 7 (P): CA 62.578 62.578 62.740 -0.162 RESID 7 (P): CB 32.945 32.945 32.621 0.324 RESID 8 (Y): N 122.256 122.256 124.004 -1.748 RESID 8 (Y): HA 4.043 4.043 4.054 -0.011 RESID 8 (Y): CA 64.075 64.075 64.418 -0.343 RESID 8 (Y): CB 36.854 36.854 36.097 0.757 RESID 8 (Y): H 9.408 9.408 9.216 0.192 RESID 9 (P): HA 4.042 4.042 4.094 -0.052 RESID 9 (P): C 180.472 180.472 179.022 1.450 RESID 9 (P): CA 66.386 66.386 66.138 0.248 RESID 9 (P): CB 30.526 30.526 31.241 -0.715 RESID 10 (E): N 118.047 118.047 118.353 -0.306 RESID 10 (E): HA 4.054 4.054 4.093 -0.039 RESID 10 (E): C 178.293 178.293 178.232 0.061 RESID 10 (E): CA 59.030 59.030 58.927 0.103 RESID 10 (E): CB 30.309 30.309 29.390 0.919 RESID 10 (E): H 7.093 7.093 7.825 -0.732 RESID 11 (A): N 121.740 121.740 123.503 -1.763 RESID 11 (A): HA 3.621 3.621 4.066 -0.445 RESID 11 (A): C 178.890 178.890 179.380 -0.490 RESID 11 (A): CA 54.519 54.519 55.547 -1.028 RESID 11 (A): CB 19.045 19.045 18.474 0.571 RESID 11 (A): H 8.447 8.447 8.697 -0.250 RESID 12 (L): N 115.622 115.622 118.709 -3.087 RESID 12 (L): HA 3.451 3.451 3.648 -0.197 RESID 12 (L): C 179.331 179.331 179.394 -0.063 RESID 12 (L): CA 58.523 58.523 57.703 0.820 RESID 12 (L): CB 40.445 40.445 40.269 0.176 RESID 12 (L): H 7.354 7.354 7.889 -0.535 RESID 13 (A): N 120.240 120.240 121.621 -1.381 RESID 13 (A): HA 4.175 4.175 4.227 -0.052 RESID 13 (A): C 181.630 181.630 179.934 1.696 RESID 13 (A): CA 55.325 55.325 54.597 0.728 RESID 13 (A): CB 18.155 18.155 18.671 -0.516 RESID 13 (A): H 7.201 7.201 7.694 -0.493 RESID 14 (L): N 120.757 120.757 121.258 -0.501 RESID 14 (L): HA 4.087 4.087 4.093 -0.006 RESID 14 (L): C 179.635 179.635 178.977 0.658 RESID 14 (L): CA 57.688 57.688 58.218 -0.530 RESID 14 (L): CB 42.792 42.792 41.771 1.021 RESID 14 (L): H 8.202 8.202 8.244 -0.042 RESID 15 (A): N 121.483 121.483 119.754 1.729 RESID 15 (A): HA 3.874 3.874 4.012 -0.138 RESID 15 (A): C 180.839 180.839 179.797 1.042 RESID 15 (A): CA 56.248 56.248 55.398 0.850 RESID 15 (A): CB 19.636 19.636 18.382 1.254 RESID 15 (A): H 8.594 8.594 8.083 0.511 RESID 16 (Q): N 117.131 117.131 119.723 -2.592 RESID 16 (Q): HA 3.969 3.969 4.065 -0.096 RESID 16 (Q): C 178.701 178.701 177.662 1.039 RESID 16 (Q): CA 59.153 59.153 58.657 0.496 RESID 16 (Q): CB 28.879 28.879 28.881 -0.002 RESID 16 (Q): H 8.609 8.609 8.130 0.479 RESID 17 (A): N 120.088 120.088 119.653 0.435 RESID 17 (A): HA 4.119 4.119 4.230 -0.111 RESID 17 (A): C 179.305 179.305 178.517 0.788 RESID 17 (A): CA 54.619 54.619 53.664 0.955 RESID 17 (A): CB 18.263 18.263 19.072 -0.809 RESID 17 (A): H 7.635 7.635 8.190 -0.555 RESID 18 (H): N 111.636 111.636 114.756 -3.120 RESID 18 (H): HA 4.812 4.812 4.678 0.134 RESID 18 (H): C 175.021 175.021 175.612 -0.591 RESID 18 (H): CA 55.537 55.537 55.933 -0.396 RESID 18 (H): CB 31.211 31.211 31.096 0.115 RESID 18 (H): H 7.728 7.728 7.689 0.039 RESID 19 (G): N 111.899 111.899 108.650 3.249 RESID 19 (G): C 175.071 175.071 174.285 0.786 RESID 19 (G): CA 47.655 47.655 45.659 1.996 RESID 19 (G): H 7.886 7.886 8.004 -0.118 RESID 20 (R): N 118.442 118.442 118.837 -0.395 RESID 20 (R): HA 4.611 4.611 4.537 0.074 RESID 20 (R): C 174.586 174.586 175.143 -0.557 RESID 20 (R): CA 54.512 54.512 53.816 0.695 RESID 20 (R): CB 34.275 34.275 32.457 1.818 RESID 20 (R): H 8.239 8.239 8.194 0.045 RESID 21 (M): N 115.457 115.457 117.555 -2.098 RESID 21 (M): HA 4.870 4.870 4.744 0.126 RESID 21 (M): C 175.707 175.707 175.321 0.386 RESID 21 (M): CA 56.111 56.111 55.093 1.018 RESID 21 (M): CB 35.717 35.717 35.502 0.215 RESID 21 (M): H 7.193 7.193 8.634 -1.441 RESID 22 (V): N 119.607 119.607 120.193 -0.586 RESID 22 (V): HA 5.310 5.310 4.777 0.533 RESID 22 (V): C 176.506 176.506 174.828 1.678 RESID 22 (V): CA 60.429 60.429 61.070 -0.641 RESID 22 (V): CB 35.658 35.658 33.511 2.147 RESID 22 (V): H 9.034 9.034 9.131 -0.097 RESID 23 (M): N 126.309 126.309 128.947 -2.638 RESID 23 (M): HA 4.878 4.878 5.067 -0.189 RESID 23 (M): C 173.960 173.960 174.249 -0.289 RESID 23 (M): CA 54.184 54.184 54.090 0.094 RESID 23 (M): CB 36.920 36.920 34.681 2.239 RESID 23 (M): H 8.704 8.704 9.043 -0.339 RESID 24 (V): N 128.959 128.959 128.944 0.015 RESID 24 (V): HA 4.338 4.338 3.995 0.343 RESID 24 (V): C 174.245 174.245 173.971 0.274 RESID 24 (V): CA 61.753 61.753 62.412 -0.659 RESID 24 (V): CB 31.821 31.821 31.146 0.674 RESID 24 (V): H 9.908 9.908 9.182 0.726 RESID 25 (Y): N 129.726 129.726 130.455 -0.729 RESID 25 (Y): HA 5.227 5.227 4.852 0.375 RESID 25 (Y): C 173.393 173.393 173.472 -0.079 RESID 25 (Y): CA 53.083 53.083 55.646 -2.563 RESID 25 (Y): CB 39.518 39.518 39.807 -0.289 RESID 25 (Y): H 9.031 9.031 8.887 0.144 RESID 26 (F): N 126.719 126.719 127.502 -0.783 RESID 26 (F): HA 5.095 5.095 4.847 0.248 RESID 26 (F): C 174.151 174.151 174.682 -0.531 RESID 26 (F): CA 57.438 57.438 56.981 0.457 RESID 26 (F): CB 39.624 39.624 39.696 -0.072 RESID 26 (F): H 9.162 9.162 8.674 0.488 RESID 27 (H): N 118.311 118.311 119.232 -0.921 RESID 27 (H): HA 5.162 5.162 4.853 0.309 RESID 27 (H): C 173.044 173.044 173.402 -0.358 RESID 27 (H): CA 53.460 53.460 54.342 -0.882 RESID 27 (H): CB 35.088 35.088 33.049 2.039 RESID 27 (H): H 8.168 8.168 8.492 -0.324 RESID 28 (S): N 112.150 112.150 114.280 -2.130 RESID 28 (S): HA 4.790 4.790 5.159 -0.369 RESID 28 (S): C 176.815 176.815 173.694 3.121 RESID 28 (S): CA 56.260 56.260 56.775 -0.515 RESID 28 (S): CB 65.470 65.470 66.578 -1.107 RESID 28 (S): H 7.545 7.545 8.540 -0.995 RESID 29 (E): N 130.603 130.603 124.188 6.415 RESID 29 (E): HA 4.100 4.100 4.111 -0.011 RESID 29 (E): C 176.980 176.980 177.293 -0.313 RESID 29 (E): CA 58.670 58.670 58.383 0.287 RESID 29 (E): CB 29.639 29.639 29.882 -0.243 RESID 29 (E): H 9.681 9.681 9.646 0.035 RESID 30 (H): N 114.752 114.752 116.911 -2.159 RESID 30 (H): HA 4.694 4.694 4.505 0.189 RESID 30 (H): C 173.679 173.679 174.537 -0.858 RESID 30 (H): CA 54.393 54.393 57.762 -3.369 RESID 30 (H): CB 29.372 29.372 30.076 -0.704 RESID 30 (H): H 8.226 8.226 7.942 0.284 RESID 31 (C): N 124.685 124.685 118.022 6.663 RESID 31 (C): HA 4.946 4.946 4.972 -0.026 RESID 31 (C): C 175.771 175.771 173.882 1.889 RESID 31 (C): CA 56.116 56.116 56.249 -0.133 RESID 31 (C): CB 31.415 31.415 28.169 3.246 RESID 31 (C): H 7.091 7.091 8.000 -0.909 RESID 32 (P): HA 4.334 4.334 4.687 -0.353 RESID 32 (P): C 179.352 179.352 175.615 3.737 RESID 32 (P): CA 64.193 64.193 62.782 1.411 RESID 32 (P): CB 32.072 32.072 30.239 1.833 RESID 33 (Y): N 125.092 125.092 119.195 5.897 RESID 33 (Y): HA 4.495 4.495 4.299 0.196 RESID 33 (Y): C 179.457 179.457 178.043 1.414 RESID 33 (Y): CA 60.880 60.880 61.920 -1.040 RESID 33 (Y): CB 38.345 38.345 38.144 0.201 RESID 33 (Y): H 8.621 8.621 8.156 0.465 RESID 34 (C): N 127.272 127.272 117.179 10.093 RESID 34 (C): HA 4.335 4.335 4.318 0.017 RESID 34 (C): C 176.672 176.672 175.913 0.759 RESID 34 (C): CA 64.159 64.159 60.993 3.166 RESID 34 (C): CB 28.877 28.877 27.496 1.381 RESID 34 (C): H 9.440 9.440 8.571 0.869 RESID 35 (Q): N 118.373 118.373 118.053 0.320 RESID 35 (Q): HA 4.059 4.059 4.087 -0.028 RESID 35 (Q): CA 59.374 59.374 58.744 0.630 RESID 35 (Q): CB 27.576 27.576 27.879 -0.303 RESID 35 (Q): H 7.866 7.866 8.651 -0.785 RESID 36 (Q): HA 4.246 4.246 4.267 -0.021 RESID 36 (Q): C 178.881 178.881 177.941 0.940 RESID 36 (Q): CA 59.626 59.626 57.989 1.637 RESID 36 (Q): CB 28.605 28.605 28.948 -0.343 RESID 37 (M): N 117.759 117.759 120.708 -2.949 RESID 37 (M): HA 4.488 4.488 4.323 0.165 RESID 37 (M): C 179.838 179.838 177.568 2.270 RESID 37 (M): CA 57.229 57.229 59.339 -2.110 RESID 37 (M): CB 29.983 29.983 32.860 -2.877 RESID 37 (M): H 8.125 8.125 8.124 0.001 RESID 38 (N): N 122.249 122.249 118.280 3.969 RESID 38 (N): HA 4.362 4.362 4.550 -0.188 RESID 38 (N): C 177.355 177.355 176.655 0.700 RESID 38 (N): CA 56.435 56.435 55.533 0.902 RESID 38 (N): CB 37.512 37.512 37.592 -0.080 RESID 38 (N): H 9.245 9.245 8.867 0.378 RESID 39 (T): N 113.554 113.554 113.979 -0.425 RESID 39 (T): HA 3.853 3.853 3.963 -0.110 RESID 39 (T): C 176.277 176.277 174.871 1.406 RESID 39 (T): CA 65.843 65.843 65.137 0.706 RESID 39 (T): CB 69.595 69.595 68.814 0.781 RESID 39 (T): H 8.034 8.034 7.758 0.276 RESID 40 (F): N 116.394 116.394 119.147 -2.753 RESID 40 (F): HA 4.820 4.820 4.438 0.382 RESID 40 (F): C 176.255 176.255 177.503 -1.248 RESID 40 (F): CA 59.715 59.715 61.008 -1.293 RESID 40 (F): CB 40.885 40.885 38.469 2.416 RESID 40 (F): H 8.309 8.309 7.451 0.858 RESID 41 (V): N 117.246 117.246 118.656 -1.410 RESID 41 (V): HA 4.306 4.306 3.771 0.535 RESID 41 (V): C 176.704 176.704 177.996 -1.292 RESID 41 (V): CA 65.839 65.839 66.143 -0.304 RESID 41 (V): CB 33.639 33.639 31.468 2.171 RESID 41 (V): H 7.678 7.678 7.730 -0.052 RESID 42 (L): N 117.179 117.179 117.246 -0.067 RESID 42 (L): HA 3.948 3.948 4.051 -0.103 RESID 42 (L): C 175.837 175.837 177.272 -1.435 RESID 42 (L): CA 57.296 57.296 56.329 0.967 RESID 42 (L): CB 41.115 41.115 42.283 -1.169 RESID 42 (L): H 8.882 8.882 8.317 0.565 RESID 43 (S): N 105.494 105.494 112.260 -6.766 RESID 43 (S): HA 4.408 4.408 4.375 0.033 RESID 43 (S): C 175.397 175.397 174.517 0.880 RESID 43 (S): CA 57.144 57.144 57.998 -0.854 RESID 43 (S): CB 64.117 64.117 63.211 0.906 RESID 43 (S): H 6.785 6.785 7.317 -0.532 RESID 44 (D): N 126.617 126.617 124.055 2.562 RESID 44 (D): HA 4.811 4.811 4.631 0.180 RESID 44 (D): C 175.644 175.644 175.586 0.058 RESID 44 (D): CA 52.673 52.673 53.616 -0.943 RESID 44 (D): CB 43.673 43.673 42.090 1.583 RESID 44 (D): H 7.443 7.443 7.384 0.059 RESID 45 (P): HA 4.352 4.352 4.216 0.136 RESID 45 (P): C 178.792 178.792 178.580 0.212 RESID 45 (P): CA 65.759 65.759 65.520 0.239 RESID 45 (P): CB 32.339 32.339 31.852 0.487 RESID 46 (G): N 107.270 107.270 105.094 2.176 RESID 46 (G): C 176.799 176.799 176.539 0.260 RESID 46 (G): CA 47.028 47.028 46.776 0.252 RESID 46 (G): H 8.161 8.161 7.707 0.454 RESID 47 (V): N 124.473 124.473 122.424 2.049 RESID 47 (V): HA 3.595 3.595 3.651 -0.056 RESID 47 (V): C 177.886 177.886 178.176 -0.290 RESID 47 (V): CA 66.500 66.500 65.757 0.743 RESID 47 (V): CB 32.425 32.425 31.088 1.337 RESID 47 (V): H 8.344 8.344 8.373 -0.029 RESID 48 (S): N 113.807 113.807 116.413 -2.606 RESID 48 (S): HA 4.053 4.053 4.096 -0.043 RESID 48 (S): C 176.889 176.889 176.639 0.250 RESID 48 (S): CA 62.777 62.777 62.555 0.222 RESID 48 (S): CB 62.884 62.884 62.875 0.009 RESID 48 (S): H 9.023 9.023 8.736 0.287 RESID 49 (R): N 119.875 119.875 120.294 -0.419 RESID 49 (R): HA 4.164 4.164 3.989 0.175 RESID 49 (R): C 179.398 179.398 178.731 0.667 RESID 49 (R): CA 59.558 59.558 59.299 0.259 RESID 49 (R): CB 30.247 30.247 30.084 0.164 RESID 49 (R): H 8.081 8.081 8.233 -0.152 RESID 50 (L): N 121.717 121.717 120.209 1.508 RESID 50 (L): HA 4.379 4.379 4.088 0.291 RESID 50 (L): C 179.482 179.482 178.728 0.754 RESID 50 (L): CA 58.206 58.206 57.537 0.669 RESID 50 (L): CB 41.835 41.835 41.981 -0.146 RESID 50 (L): H 7.291 7.291 7.469 -0.178 RESID 51 (L): N 118.677 118.677 118.559 0.118 RESID 51 (L): HA 4.290 4.290 3.970 0.320 RESID 51 (L): C 179.233 179.233 179.411 -0.178 RESID 51 (L): CA 58.343 58.343 56.877 1.466 RESID 51 (L): CB 42.386 42.386 40.537 1.849 RESID 51 (L): H 8.358 8.358 7.667 0.691 RESID 52 (E): N 116.437 116.437 119.592 -3.155 RESID 52 (E): HA 4.168 4.168 4.014 0.154 RESID 52 (E): C 178.898 178.898 177.999 0.899 RESID 52 (E): CA 58.993 58.993 58.946 0.047 RESID 52 (E): CB 30.205 30.205 29.563 0.642 RESID 52 (E): H 8.715 8.715 8.752 -0.037 RESID 53 (A): N 119.092 119.092 120.816 -1.724 RESID 53 (A): HA 4.427 4.427 4.219 0.208 RESID 53 (A): C 180.298 180.298 177.959 2.339 RESID 53 (A): CA 54.563 54.563 54.613 -0.050 RESID 53 (A): CB 20.218 20.218 19.238 0.980 RESID 53 (A): H 7.782 7.782 7.499 0.283 RESID 54 (R): N 111.562 111.562 112.596 -1.034 RESID 54 (R): HA 4.655 4.655 4.455 0.200 RESID 54 (R): C 175.560 175.560 174.503 1.057 RESID 54 (R): CA 55.031 55.031 55.258 -0.227 RESID 54 (R): CB 33.337 33.337 29.986 3.351 RESID 54 (R): H 7.740 7.740 7.820 -0.080 RESID 55 (F): N 117.038 117.038 120.690 -3.652 RESID 55 (F): HA 5.662 5.662 5.556 0.106 RESID 55 (F): CA 56.828 56.828 56.659 0.169 RESID 55 (F): CB 43.282 43.282 42.648 0.634 RESID 55 (F): H 8.555 8.555 8.379 0.176 RESID 56 (V): N 121.038 121.038 123.132 -2.094 RESID 56 (V): HA 4.325 4.325 4.384 -0.059 RESID 56 (V): C 175.305 175.305 175.003 0.302 RESID 56 (V): CA 62.946 62.946 61.255 1.690 RESID 56 (V): CB 34.505 34.505 32.580 1.925 RESID 56 (V): H 8.817 8.817 9.413 -0.596 RESID 57 (V): N 125.781 125.781 128.595 -2.814 RESID 57 (V): HA 4.976 4.976 4.455 0.521 RESID 57 (V): C 174.535 174.535 174.510 0.025 RESID 57 (V): CA 61.390 61.390 61.214 0.176 RESID 57 (V): CB 32.936 32.936 32.089 0.847 RESID 57 (V): H 9.498 9.498 8.321 1.177 RESID 58 (A): N 128.137 128.137 130.912 -2.775 RESID 58 (A): HA 5.621 5.621 5.626 -0.005 RESID 58 (A): C 175.953 175.953 177.125 -1.172 RESID 58 (A): CA 48.764 48.764 49.550 -0.786 RESID 58 (A): CB 21.715 21.715 20.772 0.943 RESID 58 (A): H 9.062 9.062 9.149 -0.087 RESID 59 (S): N 117.343 117.343 121.654 -4.311 RESID 59 (S): HA 4.693 4.693 4.941 -0.248 RESID 59 (S): C 174.092 174.092 174.257 -0.165 RESID 59 (S): CA 56.135 56.135 57.895 -1.760 RESID 59 (S): CB 63.731 63.731 62.902 0.829 RESID 59 (S): H 8.676 8.676 8.830 -0.154 RESID 60 (V): N 129.829 129.829 126.916 2.913 RESID 60 (V): HA 3.929 3.929 4.331 -0.402 RESID 60 (V): C 172.999 172.999 174.470 -1.471 RESID 60 (V): CA 61.522 61.522 61.176 0.346 RESID 60 (V): CB 33.335 33.335 33.970 -0.635 RESID 60 (V): H 8.716 8.716 8.284 0.432 RESID 61 (S): N 119.457 119.457 122.473 -3.016 RESID 61 (S): HA 4.211 4.211 4.651 -0.440 RESID 61 (S): C 178.511 178.511 175.085 3.426 RESID 61 (S): CA 55.404 55.404 56.398 -0.994 RESID 61 (S): CB 63.080 63.080 64.953 -1.873 RESID 61 (S): H 8.250 8.250 8.663 -0.413 RESID 62 (V): N 123.331 123.331 122.943 0.388 RESID 62 (V): HA 4.041 4.041 3.879 0.162 RESID 62 (V): C 174.434 174.434 175.856 -1.422 RESID 62 (V): CA 62.777 62.777 63.993 -1.216 RESID 62 (V): CB 29.867 29.867 31.445 -1.578 RESID 62 (V): H 8.954 8.954 8.443 0.511 RESID 63 (D): N 119.953 119.953 116.772 3.181 RESID 63 (D): HA 4.719 4.719 4.609 0.110 RESID 63 (D): C 175.930 175.930 176.369 -0.439 RESID 63 (D): CA 54.930 54.930 55.531 -0.601 RESID 63 (D): CB 41.218 41.218 41.480 -0.262 RESID 63 (D): H 7.966 7.966 8.375 -0.409 RESID 64 (T): N 108.822 108.822 114.930 -6.108 RESID 64 (T): HA 4.963 4.963 4.859 0.104 RESID 64 (T): C 173.012 173.012 173.587 -0.575 RESID 64 (T): CA 58.176 58.176 58.117 0.059 RESID 64 (T): CB 70.326 70.326 70.526 -0.200 RESID 64 (T): H 7.315 7.315 7.367 -0.051 RESID 65 (P): HA 4.288 4.288 4.181 0.107 RESID 65 (P): C 180.307 180.307 178.351 1.956 RESID 65 (P): CA 65.841 65.841 66.061 -0.220 RESID 65 (P): CB 31.961 31.961 31.804 0.157 RESID 66 (E): N 118.398 118.398 117.622 0.776 RESID 66 (E): HA 4.161 4.161 4.138 0.023 RESID 66 (E): C 179.940 179.940 178.560 1.380 RESID 66 (E): CA 59.939 59.939 59.087 0.852 RESID 66 (E): CB 28.871 28.871 28.112 0.759 RESID 66 (E): H 9.304 9.304 8.617 0.687 RESID 67 (G): N 110.592 110.592 108.249 2.343 RESID 67 (G): C 176.529 176.529 176.094 0.435 RESID 67 (G): CA 46.864 46.864 46.143 0.721 RESID 67 (G): H 8.172 8.172 8.148 0.024 RESID 68 (Q): N 121.948 121.948 122.109 -0.161 RESID 68 (Q): HA 4.013 4.013 3.962 0.051 RESID 68 (Q): C 179.366 179.366 177.726 1.640 RESID 68 (Q): CA 59.191 59.191 58.981 0.210 RESID 68 (Q): CB 27.934 27.934 28.798 -0.864 RESID 68 (Q): H 8.504 8.504 8.694 -0.190 RESID 69 (E): N 120.280 120.280 121.316 -1.036 RESID 69 (E): HA 4.170 4.170 4.016 0.154 RESID 69 (E): C 179.360 179.360 178.895 0.465 RESID 69 (E): CA 59.490 59.490 59.315 0.175 RESID 69 (E): CB 28.931 28.931 28.969 -0.038 RESID 69 (E): H 7.815 7.815 8.250 -0.435 RESID 70 (L): N 121.041 121.041 119.690 1.351 RESID 70 (L): HA 4.116 4.116 4.094 0.022 RESID 70 (L): C 178.961 178.961 179.155 -0.194 RESID 70 (L): CA 58.193 58.193 57.780 0.413 RESID 70 (L): CB 42.727 42.727 40.807 1.920 RESID 70 (L): H 7.758 7.758 7.717 0.041 RESID 71 (A): N 122.094 122.094 121.791 0.303 RESID 71 (A): HA 3.573 3.573 3.776 -0.203 RESID 71 (A): C 179.966 179.966 179.537 0.429 RESID 71 (A): CA 55.038 55.038 55.439 -0.401 RESID 71 (A): CB 17.419 17.419 18.384 -0.964 RESID 71 (A): H 8.745 8.745 8.407 0.338 RESID 72 (R): N 118.463 118.463 116.734 1.729 RESID 72 (R): HA 4.121 4.121 4.103 0.018 RESID 72 (R): C 180.905 180.905 178.447 2.458 RESID 72 (R): CA 59.524 59.524 58.326 1.198 RESID 72 (R): CB 30.302 30.302 29.784 0.518 RESID 72 (R): H 7.862 7.862 8.150 -0.288 RESID 73 (R): N 122.223 122.223 121.554 0.669 RESID 73 (R): HA 3.958 3.958 3.941 0.017 RESID 73 (R): C 178.562 178.562 178.282 0.280 RESID 73 (R): CA 59.538 59.538 59.504 0.034 RESID 73 (R): CB 30.191 30.191 30.376 -0.185 RESID 73 (R): H 8.189 8.189 8.051 0.138 RESID 74 (Y): N 114.319 114.319 115.404 -1.085 RESID 74 (Y): HA 4.401 4.401 4.537 -0.136 RESID 74 (Y): C 174.321 174.321 175.339 -1.018 RESID 74 (Y): CA 59.784 59.784 59.297 0.487 RESID 74 (Y): CB 39.264 39.264 38.954 0.310 RESID 74 (Y): H 8.047 8.047 8.286 -0.239 RESID 75 (R): N 119.572 119.572 117.220 2.352 RESID 75 (R): HA 3.869 3.869 3.939 -0.070 RESID 75 (R): C 175.880 175.880 174.294 1.586 RESID 75 (R): CA 56.840 56.840 56.951 -0.111 RESID 75 (R): CB 26.508 26.508 27.552 -1.044 RESID 75 (R): H 7.865 7.865 7.677 0.188 RESID 76 (V): N 119.885 119.885 121.899 -2.014 RESID 76 (V): HA 3.791 3.791 4.249 -0.458 RESID 76 (V): C 176.374 176.374 173.744 2.630 RESID 76 (V): CA 60.756 60.756 58.804 1.952 RESID 76 (V): CB 31.913 31.913 32.763 -0.850 RESID 76 (V): H 8.024 8.024 7.989 0.035 RESID 77 (P): HA 4.397 4.397 4.652 -0.255 RESID 77 (P): C 175.829 175.829 177.209 -1.380 RESID 77 (P): CA 63.462 63.462 62.064 1.398 RESID 77 (P): CB 31.757 31.757 32.335 -0.578 RESID 78 (G): N 105.453 105.453 112.223 -6.770 RESID 78 (G): C 171.794 171.794 173.341 -1.547 RESID 78 (G): CA 44.609 44.609 44.837 -0.228 RESID 78 (G): H 6.725 6.725 8.654 -1.929 RESID 79 (T): N 110.056 110.056 112.695 -2.639 RESID 79 (T): HA 4.886 4.886 4.094 0.792 RESID 79 (T): CA 57.957 57.957 61.862 -3.905 RESID 79 (T): CB 70.685 70.685 68.308 2.377 RESID 79 (T): H 8.771 8.771 7.706 1.065 RESID 80 (P): HA 5.079 5.079 4.585 0.494 RESID 80 (P): C 176.536 176.536 176.075 0.461 RESID 80 (P): CA 62.559 62.559 62.647 -0.088 RESID 80 (P): CB 35.671 35.671 32.718 2.953 RESID 81 (T): N 116.755 116.755 118.208 -1.453 RESID 81 (T): HA 5.425 5.425 5.296 0.129 RESID 81 (T): C 171.960 171.960 173.284 -1.324 RESID 81 (T): CA 63.540 63.540 61.530 2.010 RESID 81 (T): CB 71.840 71.840 71.607 0.233 RESID 81 (T): H 8.176 8.176 7.852 0.324 RESID 82 (F): N 126.263 126.263 127.278 -1.015 RESID 82 (F): HA 5.636 5.636 5.262 0.374 RESID 82 (F): C 174.738 174.738 174.761 -0.023 RESID 82 (F): CA 55.770 55.770 55.964 -0.194 RESID 82 (F): CB 41.280 41.280 39.895 1.385 RESID 82 (F): H 9.540 9.540 9.329 0.211 RESID 83 (V): N 123.703 123.703 124.016 -0.313 RESID 83 (V): HA 4.541 4.541 4.527 0.014 RESID 83 (V): C 174.159 174.159 174.824 -0.665 RESID 83 (V): CA 62.029 62.029 61.455 0.574 RESID 83 (V): CB 35.107 35.107 32.521 2.586 RESID 83 (V): H 9.208 9.208 8.914 0.294 RESID 84 (F): N 126.003 126.003 127.483 -1.480 RESID 84 (F): HA 5.810 5.810 5.458 0.352 RESID 84 (F): C 175.481 175.481 175.209 0.272 RESID 84 (F): CA 57.253 57.253 56.375 0.878 RESID 84 (F): CB 41.812 41.812 40.375 1.437 RESID 84 (F): H 8.878 8.878 8.499 0.379 RESID 85 (L): N 123.597 123.597 123.482 0.115 RESID 85 (L): HA 5.894 5.894 6.010 -0.116 RESID 85 (L): C 176.528 176.528 176.426 0.102 RESID 85 (L): CA 53.370 53.370 53.320 0.050 RESID 85 (L): CB 48.199 48.199 44.662 3.537 RESID 85 (L): H 9.604 9.604 9.379 0.225 RESID 86 (V): N 118.274 118.274 123.412 -5.138 RESID 86 (V): HA 5.218 5.218 4.718 0.500 RESID 86 (V): CA 57.561 57.561 58.865 -1.304 RESID 86 (V): CB 35.493 35.493 33.897 1.596 RESID 86 (V): H 9.457 9.457 8.912 0.545 RESID 87 (P): HA 3.948 3.948 4.677 -0.729 RESID 87 (P): C 177.132 177.132 175.820 1.312 RESID 87 (P): CA 62.363 62.363 61.575 0.788 RESID 87 (P): CB 30.658 30.658 31.198 -0.540 RESID 88 (K): N 124.554 124.554 124.729 -0.175 RESID 88 (K): HA 4.279 4.279 4.552 -0.273 RESID 88 (K): C 175.739 175.739 176.313 -0.574 RESID 88 (K): CA 55.650 55.650 54.141 1.509 RESID 88 (K): CB 34.698 34.698 34.026 0.673 RESID 88 (K): H 8.119 8.119 8.597 -0.478 RESID 89 (A): N 130.786 130.786 128.196 2.590 RESID 89 (A): HA 3.970 3.970 3.923 0.047 RESID 89 (A): C 176.947 176.947 177.369 -0.422 RESID 89 (A): CA 53.190 53.190 53.801 -0.611 RESID 89 (A): CB 17.379 17.379 17.672 -0.293 RESID 89 (A): H 9.128 9.128 8.795 0.333 RESID 90 (G): N 106.698 106.698 106.836 -0.138 RESID 90 (G): C 173.352 173.352 172.794 0.558 RESID 90 (G): CA 45.586 45.586 45.158 0.428 RESID 90 (G): H 8.393 8.393 8.153 0.240 RESID 91 (A): N 125.038 125.038 122.118 2.920 RESID 91 (A): HA 4.577 4.577 4.639 -0.062 RESID 91 (A): C 175.940 175.940 174.314 1.626 RESID 91 (A): CA 50.462 50.462 50.872 -0.410 RESID 91 (A): CB 20.652 20.652 21.275 -0.623 RESID 91 (A): H 7.788 7.788 7.727 0.061 RESID 92 (W): N 120.760 120.760 118.691 2.069 RESID 92 (W): HA 5.140 5.140 5.627 -0.487 RESID 92 (W): C 175.960 175.960 176.960 -1.000 RESID 92 (W): CA 56.851 56.851 56.182 0.669 RESID 92 (W): CB 32.673 32.673 32.019 0.654 RESID 92 (W): H 8.235 8.235 8.403 -0.168 RESID 93 (E): N 124.341 124.341 121.159 3.182 RESID 93 (E): HA 4.861 4.861 4.779 0.082 RESID 93 (E): C 175.515 175.515 175.235 0.280 RESID 93 (E): CA 54.779 54.779 55.092 -0.313 RESID 93 (E): CB 33.192 33.192 33.552 -0.360 RESID 93 (E): H 9.264 9.264 8.857 0.407 RESID 94 (E): N 126.987 126.987 126.777 0.210 RESID 94 (E): HA 5.197 5.197 4.649 0.548 RESID 94 (E): C 177.604 177.604 177.375 0.229 RESID 94 (E): CA 56.604 56.604 56.474 0.130 RESID 94 (E): CB 30.078 30.078 29.236 0.842 RESID 94 (E): H 9.123 9.123 9.095 0.028 RESID 95 (V): N 122.004 122.004 121.156 0.848 RESID 95 (V): HA 4.692 4.692 4.298 0.394 RESID 95 (V): C 175.719 175.719 175.523 0.196 RESID 95 (V): CA 61.335 61.335 62.092 -0.757 RESID 95 (V): CB 33.265 33.265 32.362 0.903 RESID 95 (V): H 9.099 9.099 8.809 0.290 RESID 96 (G): N 107.961 107.961 107.775 0.186 RESID 96 (G): C 171.052 171.052 171.747 -0.695 RESID 96 (G): CA 46.112 46.112 45.102 1.010 RESID 96 (G): H 7.754 7.754 7.589 0.165 RESID 97 (R): N 117.467 117.467 121.248 -3.781 RESID 97 (R): HA 5.677 5.677 5.516 0.161 RESID 97 (R): C 174.403 174.403 175.680 -1.277 RESID 97 (R): CA 55.626 55.626 55.004 0.622 RESID 97 (R): CB 34.313 34.313 33.507 0.806 RESID 97 (R): H 8.489 8.489 8.484 0.005 RESID 98 (L): N 122.922 122.922 125.185 -2.263 RESID 98 (L): HA 4.925 4.925 4.902 0.023 RESID 98 (L): C 174.871 174.871 175.199 -0.328 RESID 98 (L): CA 53.971 53.971 54.102 -0.131 RESID 98 (L): CB 46.542 46.542 44.822 1.720 RESID 98 (L): H 9.504 9.504 8.894 0.610 RESID 99 (F): N 124.212 124.212 123.653 0.559 RESID 99 (F): HA 5.648 5.648 5.835 -0.187 RESID 99 (F): CA 55.751 55.751 56.542 -0.791 RESID 99 (F): CB 41.232 41.232 42.781 -1.549 RESID 99 (F): H 9.146 9.146 8.740 0.406 RESID 100 (G): N 116.438 116.438 114.953 1.485 RESID 100 (G): C 173.343 173.343 172.691 0.652 RESID 100 (G): CA 43.436 43.436 44.107 -0.671 RESID 100 (G): H 8.464 8.464 7.397 1.067 RESID 101 (S): N 112.597 112.597 117.308 -4.711 RESID 101 (S): HA 4.616 4.616 4.443 0.173 RESID 101 (S): C 175.075 175.075 174.377 0.698 RESID 101 (S): CA 58.288 58.288 58.739 -0.451 RESID 101 (S): CB 64.305 64.305 63.477 0.828 RESID 101 (S): H 8.366 8.366 8.277 0.089 RESID 102 (R): N 119.662 119.662 126.518 -6.856 RESID 102 (R): HA 4.931 4.931 4.798 0.133 RESID 102 (R): CA 52.820 52.820 52.717 0.103 RESID 102 (R): CB 31.442 31.442 30.139 1.303 RESID 102 (R): H 7.767 7.767 8.393 -0.626 RESID 103 (P): HA 4.551 4.551 4.538 0.013 RESID 103 (P): C 177.345 177.345 177.583 -0.238 RESID 103 (P): CA 62.076 62.076 62.484 -0.408 RESID 103 (P): CB 32.868 32.868 32.458 0.410 RESID 104 (R): N 121.205 121.205 122.208 -1.003 RESID 104 (R): HA 3.932 3.932 4.021 -0.089 RESID 104 (R): C 177.368 177.368 178.025 -0.657 RESID 104 (R): CA 60.911 60.911 59.442 1.469 RESID 104 (R): CB 30.164 30.164 29.438 0.726 RESID 104 (R): H 8.986 8.986 8.765 0.221 RESID 105 (A): N 119.508 119.508 121.961 -2.453 RESID 105 (A): HA 4.109 4.109 4.153 -0.044 RESID 105 (A): C 181.065 181.065 180.097 0.968 RESID 105 (A): CA 55.745 55.745 54.934 0.811 RESID 105 (A): CB 18.296 18.296 17.905 0.391 RESID 105 (A): H 9.033 9.033 8.599 0.434 RESID 106 (E): N 117.537 117.537 119.446 -1.909 RESID 106 (E): HA 4.129 4.129 4.101 0.028 RESID 106 (E): C 178.041 178.041 178.849 -0.808 RESID 106 (E): CA 58.793 58.793 58.955 -0.162 RESID 106 (E): CB 30.234 30.234 29.485 0.749 RESID 106 (E): H 7.201 7.201 7.635 -0.434 RESID 107 (F): N 120.721 120.721 121.766 -1.045 RESID 107 (F): HA 4.184 4.184 4.141 0.043 RESID 107 (F): C 177.235 177.235 177.431 -0.196 RESID 107 (F): CA 61.743 61.743 61.816 -0.073 RESID 107 (F): CB 40.083 40.083 39.162 0.921 RESID 107 (F): H 8.555 8.555 8.546 0.009 RESID 108 (L): N 117.219 117.219 118.000 -0.781 RESID 108 (L): HA 3.831 3.831 3.740 0.091 RESID 108 (L): C 178.406 178.406 178.795 -0.389 RESID 108 (L): CA 58.484 58.484 57.354 1.130 RESID 108 (L): CB 42.152 42.152 41.260 0.892 RESID 108 (L): H 8.364 8.364 8.854 -0.490 RESID 109 (K): N 118.680 118.680 120.911 -2.231 RESID 109 (K): HA 3.901 3.901 3.849 0.052 RESID 109 (K): C 179.696 179.696 178.783 0.913 RESID 109 (K): CA 60.182 60.182 59.974 0.208 RESID 109 (K): CB 32.266 32.266 32.191 0.075 RESID 109 (K): H 7.330 7.330 7.748 -0.418 RESID 110 (E): N 119.802 119.802 119.433 0.369 RESID 110 (E): HA 3.961 3.961 4.006 -0.045 RESID 110 (E): C 179.903 179.903 178.983 0.920 RESID 110 (E): CA 59.124 59.124 59.229 -0.105 RESID 110 (E): CB 28.772 28.772 29.478 -0.706 RESID 110 (E): H 8.077 8.077 7.677 0.400 RESID 111 (L): N 120.129 120.129 120.571 -0.442 RESID 111 (L): HA 3.532 3.532 3.467 0.065 RESID 111 (L): C 179.792 179.792 178.619 1.173 RESID 111 (L): CA 57.434 57.434 57.773 -0.339 RESID 111 (L): CB 42.728 42.728 41.072 1.655 RESID 111 (L): H 8.341 8.341 8.412 -0.071 RESID 112 (R): N 118.350 118.350 118.486 -0.136 RESID 112 (R): HA 3.896 3.896 4.003 -0.107 RESID 112 (R): C 179.446 179.446 178.810 0.636 RESID 112 (R): CA 60.323 60.323 59.331 0.992 RESID 112 (R): CB 29.878 29.878 30.004 -0.126 RESID 112 (R): H 8.166 8.166 8.183 -0.017 RESID 113 (Q): N 118.358 118.358 118.839 -0.481 RESID 113 (Q): HA 4.093 4.093 4.093 -0.000 RESID 113 (Q): C 179.137 179.137 178.534 0.603 RESID 113 (Q): CA 58.831 58.831 58.394 0.437 RESID 113 (Q): CB 28.470 28.470 28.190 0.280 RESID 113 (Q): H 7.842 7.842 7.566 0.276 RESID 114 (V): N 120.174 120.174 120.276 -0.102 RESID 114 (V): HA 3.651 3.651 3.620 0.031 RESID 114 (V): C 177.853 177.853 178.071 -0.218 RESID 114 (V): CA 66.063 66.063 65.679 0.384 RESID 114 (V): CB 31.239 31.239 30.488 0.751 RESID 114 (V): H 7.947 7.947 8.228 -0.281 RESID 115 (C): N 117.549 117.549 117.861 -0.312 RESID 115 (C): HA 4.080 4.080 4.239 -0.159 RESID 115 (C): C 177.204 177.204 177.151 0.053 RESID 115 (C): CA 63.574 63.574 63.511 0.063 RESID 115 (C): CB 26.757 26.757 26.796 -0.039 RESID 115 (C): H 7.801 7.801 8.003 -0.202 RESID 116 (V): N 119.053 119.053 120.273 -1.220 RESID 116 (V): HA 3.853 3.853 3.658 0.195 RESID 116 (V): C 178.840 178.840 177.830 1.010 RESID 116 (V): CA 65.442 65.442 66.475 -1.033 RESID 116 (V): CB 31.908 31.908 31.596 0.312 RESID 116 (V): H 7.465 7.465 7.546 -0.081 RESID 117 (K): N 121.003 121.003 120.063 0.940 RESID 117 (K): HA 4.176 4.176 4.006 0.170 RESID 117 (K): C 178.689 178.689 179.761 -1.072 RESID 117 (K): CA 58.555 58.555 59.353 -0.798 RESID 117 (K): CB 32.718 32.718 31.980 0.737 RESID 117 (K): H 7.915 7.915 8.148 -0.233 RESID 118 (G): N 106.132 106.132 106.865 -0.733 RESID 118 (G): C 174.909 174.909 174.777 0.132 RESID 118 (G): CA 45.964 45.964 46.771 -0.807 RESID 118 (G): H 8.472 8.472 8.170 0.302 RESID 119 (G): N 107.977 107.977 105.864 2.113 RESID 119 (G): C 174.631 174.631 173.533 1.098 RESID 119 (G): CA 45.966 45.966 43.861 2.105 RESID 119 (G): H 7.791 7.791 7.597 0.194 RESID 120 (A): N 123.981 123.981 122.187 1.794 RESID 120 (A): HA 4.413 4.413 4.601 -0.188 RESID 120 (A): C 178.143 178.143 177.556 0.587 RESID 120 (A): CA 52.816 52.816 51.215 1.601 RESID 120 (A): CB 19.102 19.102 20.281 -1.179 RESID 120 (A): H 8.171 8.171 7.723 0.448 RESID 121 (C): N 117.342 117.342 120.145 -2.803 RESID 121 (C): HA 4.510 4.510 4.255 0.255 RESID 121 (C): C 175.318 175.318 175.873 -0.555 RESID 121 (C): CA 58.974 58.974 61.805 -2.831 RESID 121 (C): CB 28.109 28.109 26.267 1.843 RESID 121 (C): H 8.200 8.200 7.900 0.300 RESID 122 (G): N 110.351 110.351 115.908 -5.557 RESID 122 (G): C 174.299 174.299 174.160 0.139 RESID 122 (G): CA 45.525 45.525 45.532 -0.007 RESID 122 (G): H 8.367 8.367 8.653 -0.286 RESID 123 (E): N 120.589 120.589 121.132 -0.543 RESID 123 (E): HA 4.307 4.307 4.614 -0.307 RESID 123 (E): C 177.296 177.296 177.180 0.116 RESID 123 (E): CA 56.830 56.830 55.516 1.314 RESID 123 (E): CB 30.461 30.461 30.571 -0.110 RESID 123 (E): H 8.280 8.280 7.372 0.908 RESID 124 (G): N 109.521 109.521 107.799 1.722 RESID 124 (G): C 174.189 174.189 174.275 -0.086 RESID 124 (G): CA 45.540 45.540 45.167 0.373 RESID 124 (G): H 8.465 8.465 8.368 0.097 RESID 125 (H): N 118.418 118.418 120.587 -2.169 RESID 125 (H): CA 55.971 55.971 54.782 1.189 RESID 125 (H): CB 30.073 30.073 30.007 0.066 RESID 125 (H): H 8.244 8.244 7.922 0.322 N HA C CA CB H RESID 3 (L): ----- -0.208 -2.147 -0.395 0.499 ----- RESID 4 (R): 5.568 0.060 -0.892 0.532 2.064 0.011 RESID 5 (W): -2.814 -0.081 0.269 -0.911 1.008 -0.145 RESID 6 (Y): -1.669 -0.082 ----- 1.506 0.307 -0.448 RESID 7 (P): ----- 0.331 0.291 -0.162 0.324 ----- RESID 8 (Y): -1.748 -0.011 ----- -0.343 0.757 0.192 RESID 9 (P): ----- -0.052 1.450 0.248 -0.715 ----- RESID 10 (E): -0.306 -0.039 0.061 0.103 0.919 -0.732 RESID 11 (A): -1.763 -0.445 -0.490 -1.028 0.571 -0.250 RESID 12 (L): -3.087 -0.197 -0.063 0.820 0.176 -0.535 RESID 13 (A): -1.381 -0.052 1.696 0.728 -0.516 -0.493 RESID 14 (L): -0.501 -0.006 0.658 -0.530 1.021 -0.042 RESID 15 (A): 1.729 -0.138 1.042 0.850 1.254 0.511 RESID 16 (Q): -2.592 -0.096 1.039 0.496 -0.002 0.479 RESID 17 (A): 0.435 -0.111 0.788 0.955 -0.809 -0.555 RESID 18 (H): -3.120 0.134 -0.591 -0.396 0.115 0.039 RESID 19 (G): 3.249 ----- 0.786 1.996 ----- -0.118 RESID 20 (R): -0.395 0.074 -0.557 0.695 1.818 0.045 RESID 21 (M): -2.098 0.126 0.386 1.018 0.215 -1.441 RESID 22 (V): -0.586 0.533 1.678 -0.641 2.147 -0.097 RESID 23 (M): -2.638 -0.189 -0.289 0.094 2.239 -0.339 RESID 24 (V): 0.015 0.343 0.274 -0.659 0.674 0.726 RESID 25 (Y): -0.729 0.375 -0.079 -2.563 -0.289 0.144 RESID 26 (F): -0.783 0.248 -0.531 0.457 -0.072 0.488 RESID 27 (H): -0.921 0.309 -0.358 -0.882 2.039 -0.324 RESID 28 (S): -2.130 -0.369 3.121 -0.515 -1.107 -0.995 RESID 29 (E): 6.415 -0.011 -0.313 0.287 -0.243 0.035 RESID 30 (H): -2.159 0.189 -0.858 -3.369 -0.704 0.284 RESID 31 (C): 6.663 -0.026 1.889 -0.133 3.246 -0.909 RESID 32 (P): ----- -0.353 3.737 1.411 1.833 ----- RESID 33 (Y): 5.897 0.196 1.414 -1.040 0.201 0.465 RESID 34 (C): 10.093 0.017 0.759 3.166 1.381 0.869 RESID 35 (Q): 0.320 -0.028 ----- 0.630 -0.303 -0.785 RESID 36 (Q): ----- -0.021 0.940 1.637 -0.343 ----- RESID 37 (M): -2.949 0.165 2.270 -2.110 -2.877 0.001 RESID 38 (N): 3.969 -0.188 0.700 0.902 -0.080 0.378 RESID 39 (T): -0.425 -0.110 1.406 0.706 0.781 0.276 RESID 40 (F): -2.753 0.382 -1.248 -1.293 2.416 0.858 RESID 41 (V): -1.410 0.535 -1.292 -0.304 2.171 -0.052 RESID 42 (L): -0.067 -0.103 -1.435 0.967 -1.169 0.565 RESID 43 (S): -6.766 0.033 0.880 -0.854 0.906 -0.532 RESID 44 (D): 2.562 0.180 0.058 -0.943 1.583 0.059 RESID 45 (P): ----- 0.136 0.212 0.239 0.487 ----- RESID 46 (G): 2.176 ----- 0.260 0.252 ----- 0.454 RESID 47 (V): 2.049 -0.056 -0.290 0.743 1.337 -0.029 RESID 48 (S): -2.606 -0.043 0.250 0.222 0.009 0.287 RESID 49 (R): -0.419 0.175 0.667 0.259 0.164 -0.152 RESID 50 (L): 1.508 0.291 0.754 0.669 -0.146 -0.178 RESID 51 (L): 0.118 0.320 -0.178 1.466 1.849 0.691 RESID 52 (E): -3.155 0.154 0.899 0.047 0.642 -0.037 RESID 53 (A): -1.724 0.208 2.339 -0.050 0.980 0.283 RESID 54 (R): -1.034 0.200 1.057 -0.227 3.351 -0.080 RESID 55 (F): -3.652 0.106 ----- 0.169 0.634 0.176 RESID 56 (V): -2.094 -0.059 0.302 1.690 1.925 -0.596 RESID 57 (V): -2.814 0.521 0.025 0.176 0.847 1.177 RESID 58 (A): -2.775 -0.005 -1.172 -0.786 0.943 -0.087 RESID 59 (S): -4.311 -0.248 -0.165 -1.760 0.829 -0.154 RESID 60 (V): 2.913 -0.402 -1.471 0.346 -0.635 0.432 RESID 61 (S): -3.016 -0.440 3.426 -0.994 -1.873 -0.413 RESID 62 (V): 0.388 0.162 -1.422 -1.216 -1.578 0.511 RESID 63 (D): 3.181 0.110 -0.439 -0.601 -0.262 -0.409 RESID 64 (T): -6.108 0.104 -0.575 0.059 -0.200 -0.051 RESID 65 (P): ----- 0.107 1.956 -0.220 0.157 ----- RESID 66 (E): 0.776 0.023 1.380 0.852 0.759 0.687 RESID 67 (G): 2.343 ----- 0.435 0.721 ----- 0.024 RESID 68 (Q): -0.161 0.051 1.640 0.210 -0.864 -0.190 RESID 69 (E): -1.036 0.154 0.465 0.175 -0.038 -0.435 RESID 70 (L): 1.351 0.022 -0.194 0.413 1.920 0.041 RESID 71 (A): 0.303 -0.203 0.429 -0.401 -0.964 0.338 RESID 72 (R): 1.729 0.018 2.458 1.198 0.518 -0.288 RESID 73 (R): 0.669 0.017 0.280 0.034 -0.185 0.138 RESID 74 (Y): -1.085 -0.136 -1.018 0.487 0.310 -0.239 RESID 75 (R): 2.352 -0.070 1.586 -0.111 -1.044 0.188 RESID 76 (V): -2.014 -0.458 2.630 1.952 -0.850 0.035 RESID 77 (P): ----- -0.255 -1.380 1.398 -0.578 ----- RESID 78 (G): -6.770 ----- -1.547 -0.228 ----- -1.929 RESID 79 (T): -2.639 0.792 ----- -3.905 2.377 1.065 RESID 80 (P): ----- 0.494 0.461 -0.088 2.953 ----- RESID 81 (T): -1.453 0.129 -1.324 2.010 0.233 0.324 RESID 82 (F): -1.015 0.374 -0.023 -0.194 1.385 0.211 RESID 83 (V): -0.313 0.014 -0.665 0.574 2.586 0.294 RESID 84 (F): -1.480 0.352 0.272 0.878 1.437 0.379 RESID 85 (L): 0.115 -0.116 0.102 0.050 3.537 0.225 RESID 86 (V): -5.138 0.500 ----- -1.304 1.596 0.545 RESID 87 (P): ----- -0.729 1.312 0.788 -0.540 ----- RESID 88 (K): -0.175 -0.273 -0.574 1.509 0.673 -0.478 RESID 89 (A): 2.590 0.047 -0.422 -0.611 -0.293 0.333 RESID 90 (G): -0.138 ----- 0.558 0.428 ----- 0.240 RESID 91 (A): 2.920 -0.062 1.626 -0.410 -0.623 0.061 RESID 92 (W): 2.069 -0.487 -1.000 0.669 0.654 -0.168 RESID 93 (E): 3.182 0.082 0.280 -0.313 -0.360 0.407 RESID 94 (E): 0.210 0.548 0.229 0.130 0.842 0.028 RESID 95 (V): 0.848 0.394 0.196 -0.757 0.903 0.290 RESID 96 (G): 0.186 ----- -0.695 1.010 ----- 0.165 RESID 97 (R): -3.781 0.161 -1.277 0.622 0.806 0.005 RESID 98 (L): -2.263 0.023 -0.328 -0.131 1.720 0.610 RESID 99 (F): 0.559 -0.187 ----- -0.791 -1.549 0.406 RESID 100 (G): 1.485 ----- 0.652 -0.671 ----- 1.067 RESID 101 (S): -4.711 0.173 0.698 -0.451 0.828 0.089 RESID 102 (R): -6.856 0.133 ----- 0.103 1.303 -0.626 RESID 103 (P): ----- 0.013 -0.238 -0.408 0.410 ----- RESID 104 (R): -1.003 -0.089 -0.657 1.469 0.726 0.221 RESID 105 (A): -2.453 -0.044 0.968 0.811 0.391 0.434 RESID 106 (E): -1.909 0.028 -0.808 -0.162 0.749 -0.434 RESID 107 (F): -1.045 0.043 -0.196 -0.073 0.921 0.009 RESID 108 (L): -0.781 0.091 -0.389 1.130 0.892 -0.490 RESID 109 (K): -2.231 0.052 0.913 0.208 0.075 -0.418 RESID 110 (E): 0.369 -0.045 0.920 -0.105 -0.706 0.400 RESID 111 (L): -0.442 0.065 1.173 -0.339 1.655 -0.071 RESID 112 (R): -0.136 -0.107 0.636 0.992 -0.126 -0.017 RESID 113 (Q): -0.481 -0.000 0.603 0.437 0.280 0.276 RESID 114 (V): -0.102 0.031 -0.218 0.384 0.751 -0.281 RESID 115 (C): -0.312 -0.159 0.053 0.063 -0.039 -0.202 RESID 116 (V): -1.220 0.195 1.010 -1.033 0.312 -0.081 RESID 117 (K): 0.940 0.170 -1.072 -0.798 0.737 -0.233 RESID 118 (G): -0.733 ----- 0.132 -0.807 ----- 0.302 RESID 119 (G): 2.113 ----- 1.098 2.105 ----- 0.194 RESID 120 (A): 1.794 -0.188 0.587 1.601 -1.179 0.448 RESID 121 (C): -2.803 0.255 -0.555 -2.831 1.843 0.300 RESID 122 (G): -5.557 ----- 0.139 -0.007 ----- -0.286 RESID 123 (E): -0.543 -0.307 0.116 1.314 -0.110 0.908 RESID 124 (G): 1.722 ----- -0.086 0.373 ----- 0.097 RESID 125 (H): -2.169 ----- ----- 1.189 0.066 0.322 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 112 Average Difference: 0.487 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 134 Average Difference: -0.058 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 114 Average Difference: -0.300 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 124 Average Difference: -0.103 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 113 Average Difference: -0.521 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 112 Average Difference: -0.042 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.112 -0.062 RESID 2 (S): CA 57.351 57.351 58.988 -1.637 RESID 2 (S): CB 63.259 63.259 63.191 0.068 RESID 3 (L): HA 4.302 4.302 4.694 -0.392 RESID 3 (L): C 175.706 175.706 176.120 -0.414 RESID 3 (L): CA 55.286 55.286 54.032 1.254 RESID 3 (L): CB 42.920 42.920 45.582 -2.662 RESID 4 (R): N 127.222 127.222 123.958 3.264 RESID 4 (R): HA 4.318 4.318 4.405 -0.087 RESID 4 (R): C 173.862 173.862 174.842 -0.980 RESID 4 (R): CA 54.980 54.980 54.342 0.638 RESID 4 (R): CB 31.326 31.326 29.076 2.250 RESID 4 (R): H 8.502 8.502 8.540 -0.038 RESID 5 (W): N 123.052 123.052 125.956 -2.904 RESID 5 (W): HA 5.000 5.000 5.000 0.000 RESID 5 (W): C 176.309 176.309 176.185 0.124 RESID 5 (W): CA 54.681 54.681 55.807 -1.126 RESID 5 (W): CB 30.890 30.890 29.768 1.122 RESID 5 (W): H 8.184 8.184 8.247 -0.063 RESID 6 (Y): N 120.957 120.957 123.667 -2.710 RESID 6 (Y): HA 4.979 4.979 4.992 -0.013 RESID 6 (Y): CA 57.184 57.184 55.917 1.267 RESID 6 (Y): CB 41.337 41.337 40.937 0.400 RESID 6 (Y): H 8.818 8.818 9.239 -0.421 RESID 7 (P): HA 4.910 4.910 4.582 0.328 RESID 7 (P): C 177.869 177.869 177.630 0.239 RESID 7 (P): CA 62.578 62.578 62.625 -0.047 RESID 7 (P): CB 32.945 32.945 32.734 0.211 RESID 8 (Y): N 122.256 122.256 122.838 -0.582 RESID 8 (Y): HA 4.043 4.043 4.055 -0.012 RESID 8 (Y): CA 64.075 64.075 64.383 -0.308 RESID 8 (Y): CB 36.854 36.854 36.107 0.747 RESID 8 (Y): H 9.408 9.408 9.204 0.204 RESID 9 (P): HA 4.042 4.042 4.151 -0.109 RESID 9 (P): C 180.472 180.472 178.945 1.527 RESID 9 (P): CA 66.386 66.386 66.151 0.235 RESID 9 (P): CB 30.526 30.526 31.243 -0.717 RESID 10 (E): N 118.047 118.047 118.404 -0.357 RESID 10 (E): HA 4.054 4.054 4.010 0.044 RESID 10 (E): C 178.293 178.293 178.601 -0.308 RESID 10 (E): CA 59.030 59.030 59.650 -0.620 RESID 10 (E): CB 30.309 30.309 29.311 0.998 RESID 10 (E): H 7.093 7.093 8.569 -1.476 RESID 11 (A): N 121.740 121.740 123.294 -1.554 RESID 11 (A): HA 3.621 3.621 3.983 -0.362 RESID 11 (A): C 178.890 178.890 179.385 -0.495 RESID 11 (A): CA 54.519 54.519 55.565 -1.046 RESID 11 (A): CB 19.045 19.045 18.397 0.648 RESID 11 (A): H 8.447 8.447 8.621 -0.174 RESID 12 (L): N 115.622 115.622 118.301 -2.679 RESID 12 (L): HA 3.451 3.451 3.609 -0.158 RESID 12 (L): C 179.331 179.331 179.334 -0.003 RESID 12 (L): CA 58.523 58.523 57.285 1.238 RESID 12 (L): CB 40.445 40.445 40.191 0.253 RESID 12 (L): H 7.354 7.354 7.702 -0.348 RESID 13 (A): N 120.240 120.240 121.982 -1.742 RESID 13 (A): HA 4.175 4.175 4.164 0.011 RESID 13 (A): C 181.630 181.630 179.771 1.859 RESID 13 (A): CA 55.325 55.325 54.792 0.533 RESID 13 (A): CB 18.155 18.155 18.545 -0.390 RESID 13 (A): H 7.201 7.201 7.648 -0.447 RESID 14 (L): N 120.757 120.757 121.157 -0.400 RESID 14 (L): HA 4.087 4.087 4.128 -0.041 RESID 14 (L): C 179.635 179.635 179.021 0.614 RESID 14 (L): CA 57.688 57.688 58.053 -0.365 RESID 14 (L): CB 42.792 42.792 41.700 1.092 RESID 14 (L): H 8.202 8.202 8.608 -0.406 RESID 15 (A): N 121.483 121.483 120.058 1.425 RESID 15 (A): HA 3.874 3.874 4.006 -0.132 RESID 15 (A): C 180.839 180.839 179.707 1.132 RESID 15 (A): CA 56.248 56.248 55.398 0.850 RESID 15 (A): CB 19.636 19.636 18.346 1.290 RESID 15 (A): H 8.594 8.594 8.066 0.528 RESID 16 (Q): N 117.131 117.131 120.309 -3.178 RESID 16 (Q): HA 3.969 3.969 4.121 -0.152 RESID 16 (Q): C 178.701 178.701 178.384 0.317 RESID 16 (Q): CA 59.153 59.153 58.830 0.323 RESID 16 (Q): CB 28.879 28.879 28.821 0.058 RESID 16 (Q): H 8.609 8.609 8.175 0.433 RESID 17 (A): N 120.088 120.088 120.656 -0.568 RESID 17 (A): HA 4.119 4.119 4.203 -0.084 RESID 17 (A): C 179.305 179.305 178.306 0.999 RESID 17 (A): CA 54.619 54.619 53.978 0.641 RESID 17 (A): CB 18.263 18.263 18.771 -0.508 RESID 17 (A): H 7.635 7.635 8.425 -0.790 RESID 18 (H): N 111.636 111.636 114.077 -2.441 RESID 18 (H): HA 4.812 4.812 4.686 0.126 RESID 18 (H): C 175.021 175.021 175.550 -0.529 RESID 18 (H): CA 55.537 55.537 55.707 -0.170 RESID 18 (H): CB 31.211 31.211 31.189 0.022 RESID 18 (H): H 7.728 7.728 7.629 0.099 RESID 19 (G): N 111.899 111.899 108.634 3.265 RESID 19 (G): C 175.071 175.071 174.298 0.773 RESID 19 (G): CA 47.655 47.655 45.738 1.917 RESID 19 (G): H 7.886 7.886 7.938 -0.052 RESID 20 (R): N 118.442 118.442 119.016 -0.574 RESID 20 (R): HA 4.611 4.611 4.511 0.100 RESID 20 (R): C 174.586 174.586 175.633 -1.047 RESID 20 (R): CA 54.512 54.512 53.815 0.697 RESID 20 (R): CB 34.275 34.275 32.383 1.892 RESID 20 (R): H 8.239 8.239 8.274 -0.035 RESID 21 (M): N 115.457 115.457 118.008 -2.551 RESID 21 (M): HA 4.870 4.870 4.748 0.122 RESID 21 (M): C 175.707 175.707 175.035 0.672 RESID 21 (M): CA 56.111 56.111 55.027 1.084 RESID 21 (M): CB 35.717 35.717 35.509 0.208 RESID 21 (M): H 7.193 7.193 8.613 -1.420 RESID 22 (V): N 119.607 119.607 120.475 -0.868 RESID 22 (V): HA 5.310 5.310 4.716 0.594 RESID 22 (V): C 176.506 176.506 174.789 1.717 RESID 22 (V): CA 60.429 60.429 61.603 -1.174 RESID 22 (V): CB 35.658 35.658 32.854 2.804 RESID 22 (V): H 9.034 9.034 9.272 -0.238 RESID 23 (M): N 126.309 126.309 128.728 -2.419 RESID 23 (M): HA 4.878 4.878 4.956 -0.078 RESID 23 (M): C 173.960 173.960 174.385 -0.425 RESID 23 (M): CA 54.184 54.184 54.455 -0.271 RESID 23 (M): CB 36.920 36.920 34.145 2.775 RESID 23 (M): H 8.704 8.704 9.014 -0.310 RESID 24 (V): N 128.959 128.959 129.242 -0.283 RESID 24 (V): HA 4.338 4.338 3.934 0.404 RESID 24 (V): C 174.245 174.245 173.901 0.344 RESID 24 (V): CA 61.753 61.753 62.142 -0.389 RESID 24 (V): CB 31.821 31.821 31.526 0.295 RESID 24 (V): H 9.908 9.908 9.137 0.771 RESID 25 (Y): N 129.726 129.726 130.529 -0.803 RESID 25 (Y): HA 5.227 5.227 5.016 0.211 RESID 25 (Y): C 173.393 173.393 173.894 -0.501 RESID 25 (Y): CA 53.083 53.083 55.630 -2.547 RESID 25 (Y): CB 39.518 39.518 39.970 -0.452 RESID 25 (Y): H 9.031 9.031 8.725 0.306 RESID 26 (F): N 126.719 126.719 127.551 -0.832 RESID 26 (F): HA 5.095 5.095 4.726 0.369 RESID 26 (F): C 174.151 174.151 174.935 -0.784 RESID 26 (F): CA 57.438 57.438 57.776 -0.338 RESID 26 (F): CB 39.624 39.624 38.921 0.703 RESID 26 (F): H 9.162 9.162 8.818 0.344 RESID 27 (H): N 118.311 118.311 119.449 -1.138 RESID 27 (H): HA 5.162 5.162 5.042 0.120 RESID 27 (H): C 173.044 173.044 173.760 -0.716 RESID 27 (H): CA 53.460 53.460 53.319 0.141 RESID 27 (H): CB 35.088 35.088 33.036 2.052 RESID 27 (H): H 8.168 8.168 8.785 -0.617 RESID 28 (S): N 112.150 112.150 115.892 -3.742 RESID 28 (S): HA 4.790 4.790 5.120 -0.330 RESID 28 (S): C 176.815 176.815 174.752 2.063 RESID 28 (S): CA 56.260 56.260 56.094 0.166 RESID 28 (S): CB 65.470 65.470 66.823 -1.353 RESID 28 (S): H 7.545 7.545 7.822 -0.277 RESID 29 (E): N 130.603 130.603 122.071 8.532 RESID 29 (E): HA 4.100 4.100 4.190 -0.090 RESID 29 (E): C 176.980 176.980 176.253 0.727 RESID 29 (E): CA 58.670 58.670 58.397 0.273 RESID 29 (E): CB 29.639 29.639 28.787 0.852 RESID 29 (E): H 9.681 9.681 8.674 1.007 RESID 30 (H): N 114.752 114.752 115.689 -0.937 RESID 30 (H): HA 4.694 4.694 4.686 0.008 RESID 30 (H): C 173.679 173.679 174.785 -1.106 RESID 30 (H): CA 54.393 54.393 54.897 -0.504 RESID 30 (H): CB 29.372 29.372 31.062 -1.690 RESID 30 (H): H 8.226 8.226 7.738 0.488 RESID 31 (C): N 124.685 124.685 121.840 2.845 RESID 31 (C): HA 4.946 4.946 4.628 0.318 RESID 31 (C): C 175.771 175.771 174.973 0.798 RESID 31 (C): CA 56.116 56.116 55.975 0.141 RESID 31 (C): CB 31.415 31.415 27.902 3.513 RESID 31 (C): H 7.091 7.091 7.766 -0.675 RESID 32 (P): HA 4.334 4.334 4.409 -0.075 RESID 32 (P): C 179.352 179.352 178.244 1.108 RESID 32 (P): CA 64.193 64.193 64.469 -0.276 RESID 32 (P): CB 32.072 32.072 32.143 -0.071 RESID 33 (Y): N 125.092 125.092 119.012 6.080 RESID 33 (Y): HA 4.495 4.495 4.337 0.158 RESID 33 (Y): C 179.457 179.457 177.559 1.898 RESID 33 (Y): CA 60.880 60.880 60.951 -0.071 RESID 33 (Y): CB 38.345 38.345 38.127 0.218 RESID 33 (Y): H 8.621 8.621 8.709 -0.088 RESID 34 (C): N 127.272 127.272 118.173 9.099 RESID 34 (C): HA 4.335 4.335 4.269 0.066 RESID 34 (C): C 176.672 176.672 176.469 0.203 RESID 34 (C): CA 64.159 64.159 61.479 2.680 RESID 34 (C): CB 28.877 28.877 27.428 1.449 RESID 34 (C): H 9.440 9.440 8.608 0.832 RESID 35 (Q): N 118.373 118.373 118.965 -0.592 RESID 35 (Q): HA 4.059 4.059 3.908 0.151 RESID 35 (Q): CA 59.374 59.374 58.877 0.497 RESID 35 (Q): CB 27.576 27.576 27.700 -0.124 RESID 35 (Q): H 7.866 7.866 8.036 -0.170 RESID 36 (Q): HA 4.246 4.246 4.161 0.085 RESID 36 (Q): C 178.881 178.881 178.467 0.414 RESID 36 (Q): CA 59.626 59.626 58.674 0.952 RESID 36 (Q): CB 28.605 28.605 28.479 0.126 RESID 37 (M): N 117.759 117.759 117.717 0.042 RESID 37 (M): HA 4.488 4.488 4.187 0.301 RESID 37 (M): C 179.838 179.838 178.413 1.425 RESID 37 (M): CA 57.229 57.229 59.438 -2.209 RESID 37 (M): CB 29.983 29.983 32.385 -2.402 RESID 37 (M): H 8.125 8.125 8.330 -0.205 RESID 38 (N): N 122.249 122.249 117.876 4.373 RESID 38 (N): HA 4.362 4.362 4.372 -0.010 RESID 38 (N): C 177.355 177.355 175.771 1.584 RESID 38 (N): CA 56.435 56.435 56.357 0.078 RESID 38 (N): CB 37.512 37.512 38.482 -0.970 RESID 38 (N): H 9.245 9.245 8.676 0.569 RESID 39 (T): N 113.554 113.554 112.371 1.183 RESID 39 (T): HA 3.853 3.853 3.907 -0.054 RESID 39 (T): C 176.277 176.277 174.702 1.575 RESID 39 (T): CA 65.843 65.843 64.491 1.352 RESID 39 (T): CB 69.595 69.595 68.872 0.723 RESID 39 (T): H 8.034 8.034 7.144 0.890 RESID 40 (F): N 116.394 116.394 118.458 -2.064 RESID 40 (F): HA 4.820 4.820 4.548 0.272 RESID 40 (F): C 176.255 176.255 176.979 -0.724 RESID 40 (F): CA 59.715 59.715 60.986 -1.272 RESID 40 (F): CB 40.885 40.885 38.966 1.919 RESID 40 (F): H 8.309 8.309 8.055 0.254 RESID 41 (V): N 117.246 117.246 118.657 -1.411 RESID 41 (V): HA 4.306 4.306 3.680 0.626 RESID 41 (V): C 176.704 176.704 178.113 -1.409 RESID 41 (V): CA 65.839 65.839 66.215 -0.376 RESID 41 (V): CB 33.639 33.639 31.900 1.739 RESID 41 (V): H 7.678 7.678 7.755 -0.077 RESID 42 (L): N 117.179 117.179 117.815 -0.636 RESID 42 (L): HA 3.948 3.948 4.133 -0.185 RESID 42 (L): C 175.837 175.837 177.469 -1.632 RESID 42 (L): CA 57.296 57.296 56.388 0.908 RESID 42 (L): CB 41.115 41.115 42.610 -1.495 RESID 42 (L): H 8.882 8.882 8.442 0.440 RESID 43 (S): N 105.494 105.494 111.487 -5.993 RESID 43 (S): HA 4.408 4.408 4.438 -0.030 RESID 43 (S): C 175.397 175.397 174.882 0.515 RESID 43 (S): CA 57.144 57.144 58.367 -1.223 RESID 43 (S): CB 64.117 64.117 63.077 1.040 RESID 43 (S): H 6.785 6.785 7.482 -0.697 RESID 44 (D): N 126.617 126.617 124.306 2.311 RESID 44 (D): HA 4.811 4.811 4.658 0.153 RESID 44 (D): C 175.644 175.644 175.572 0.072 RESID 44 (D): CA 52.673 52.673 53.900 -1.227 RESID 44 (D): CB 43.673 43.673 42.460 1.213 RESID 44 (D): H 7.443 7.443 7.530 -0.088 RESID 45 (P): HA 4.352 4.352 4.464 -0.112 RESID 45 (P): C 178.792 178.792 178.109 0.683 RESID 45 (P): CA 65.759 65.759 64.594 1.165 RESID 45 (P): CB 32.339 32.339 32.075 0.264 RESID 46 (G): N 107.270 107.270 106.319 0.951 RESID 46 (G): C 176.799 176.799 175.798 1.001 RESID 46 (G): CA 47.028 47.028 46.565 0.463 RESID 46 (G): H 8.161 8.161 9.083 -0.922 RESID 47 (V): N 124.473 124.473 121.992 2.481 RESID 47 (V): HA 3.595 3.595 3.703 -0.108 RESID 47 (V): C 177.886 177.886 177.490 0.396 RESID 47 (V): CA 66.500 66.500 65.519 0.981 RESID 47 (V): CB 32.425 32.425 31.881 0.544 RESID 47 (V): H 8.344 8.344 7.406 0.938 RESID 48 (S): N 113.807 113.807 115.934 -2.127 RESID 48 (S): HA 4.053 4.053 4.094 -0.041 RESID 48 (S): C 176.889 176.889 176.134 0.755 RESID 48 (S): CA 62.777 62.777 61.957 0.820 RESID 48 (S): CB 62.884 62.884 63.087 -0.203 RESID 48 (S): H 9.023 9.023 8.783 0.240 RESID 49 (R): N 119.875 119.875 121.539 -1.664 RESID 49 (R): HA 4.164 4.164 4.042 0.122 RESID 49 (R): C 179.398 179.398 178.637 0.761 RESID 49 (R): CA 59.558 59.558 59.214 0.344 RESID 49 (R): CB 30.247 30.247 30.031 0.216 RESID 49 (R): H 8.081 8.081 7.623 0.458 RESID 50 (L): N 121.717 121.717 119.183 2.534 RESID 50 (L): HA 4.379 4.379 4.089 0.290 RESID 50 (L): C 179.482 179.482 178.177 1.305 RESID 50 (L): CA 58.206 58.206 57.323 0.883 RESID 50 (L): CB 41.835 41.835 41.973 -0.138 RESID 50 (L): H 7.291 7.291 7.721 -0.430 RESID 51 (L): N 118.677 118.677 116.952 1.725 RESID 51 (L): HA 4.290 4.290 4.244 0.046 RESID 51 (L): C 179.233 179.233 179.463 -0.230 RESID 51 (L): CA 58.343 58.343 56.693 1.650 RESID 51 (L): CB 42.386 42.386 40.734 1.652 RESID 51 (L): H 8.358 8.358 7.401 0.957 RESID 52 (E): N 116.437 116.437 118.806 -2.369 RESID 52 (E): HA 4.168 4.168 3.954 0.214 RESID 52 (E): C 178.898 178.898 178.769 0.129 RESID 52 (E): CA 58.993 58.993 59.302 -0.309 RESID 52 (E): CB 30.205 30.205 29.277 0.928 RESID 52 (E): H 8.715 8.715 8.833 -0.118 RESID 53 (A): N 119.092 119.092 119.337 -0.245 RESID 53 (A): HA 4.427 4.427 4.191 0.236 RESID 53 (A): C 180.298 180.298 178.238 2.060 RESID 53 (A): CA 54.563 54.563 54.615 -0.052 RESID 53 (A): CB 20.218 20.218 19.483 0.735 RESID 53 (A): H 7.782 7.782 7.695 0.087 RESID 54 (R): N 111.562 111.562 113.219 -1.657 RESID 54 (R): HA 4.655 4.655 4.473 0.182 RESID 54 (R): C 175.560 175.560 174.334 1.226 RESID 54 (R): CA 55.031 55.031 55.097 -0.066 RESID 54 (R): CB 33.337 33.337 30.252 3.085 RESID 54 (R): H 7.740 7.740 7.797 -0.057 RESID 55 (F): N 117.038 117.038 120.590 -3.552 RESID 55 (F): HA 5.662 5.662 5.596 0.066 RESID 55 (F): CA 56.828 56.828 57.043 -0.215 RESID 55 (F): CB 43.282 43.282 43.504 -0.222 RESID 55 (F): H 8.555 8.555 8.496 0.059 RESID 56 (V): N 121.038 121.038 122.898 -1.860 RESID 56 (V): HA 4.325 4.325 4.371 -0.046 RESID 56 (V): C 175.305 175.305 174.880 0.425 RESID 56 (V): CA 62.946 62.946 61.370 1.576 RESID 56 (V): CB 34.505 34.505 33.606 0.899 RESID 56 (V): H 8.817 8.817 9.448 -0.631 RESID 57 (V): N 125.781 125.781 128.232 -2.451 RESID 57 (V): HA 4.976 4.976 4.272 0.704 RESID 57 (V): C 174.535 174.535 174.725 -0.190 RESID 57 (V): CA 61.390 61.390 60.696 0.694 RESID 57 (V): CB 32.936 32.936 30.954 1.982 RESID 57 (V): H 9.498 9.498 8.144 1.354 RESID 58 (A): N 128.137 128.137 131.390 -3.253 RESID 58 (A): HA 5.621 5.621 5.536 0.085 RESID 58 (A): C 175.953 175.953 177.445 -1.492 RESID 58 (A): CA 48.764 48.764 49.895 -1.131 RESID 58 (A): CB 21.715 21.715 20.420 1.295 RESID 58 (A): H 9.062 9.062 9.169 -0.107 RESID 59 (S): N 117.343 117.343 122.222 -4.879 RESID 59 (S): HA 4.693 4.693 4.973 -0.280 RESID 59 (S): C 174.092 174.092 174.044 0.048 RESID 59 (S): CA 56.135 56.135 58.136 -2.001 RESID 59 (S): CB 63.731 63.731 63.356 0.375 RESID 59 (S): H 8.676 8.676 8.990 -0.314 RESID 60 (V): N 129.829 129.829 127.798 2.031 RESID 60 (V): HA 3.929 3.929 4.283 -0.354 RESID 60 (V): C 172.999 172.999 174.372 -1.373 RESID 60 (V): CA 61.522 61.522 60.574 0.948 RESID 60 (V): CB 33.335 33.335 31.683 1.652 RESID 60 (V): H 8.716 8.716 8.343 0.373 RESID 61 (S): N 119.457 119.457 124.417 -4.960 RESID 61 (S): HA 4.211 4.211 3.948 0.263 RESID 61 (S): C 178.511 178.511 175.585 2.926 RESID 61 (S): CA 55.404 55.404 57.619 -2.215 RESID 61 (S): CB 63.080 63.080 63.323 -0.243 RESID 61 (S): H 8.250 8.250 8.764 -0.514 RESID 62 (V): N 123.331 123.331 125.902 -2.571 RESID 62 (V): HA 4.041 4.041 3.922 0.119 RESID 62 (V): C 174.434 174.434 176.408 -1.974 RESID 62 (V): CA 62.777 62.777 64.310 -1.533 RESID 62 (V): CB 29.867 29.867 30.395 -0.528 RESID 62 (V): H 8.954 8.954 8.746 0.208 RESID 63 (D): N 119.953 119.953 117.217 2.736 RESID 63 (D): HA 4.719 4.719 4.427 0.292 RESID 63 (D): C 175.930 175.930 176.660 -0.730 RESID 63 (D): CA 54.930 54.930 55.705 -0.775 RESID 63 (D): CB 41.218 41.218 40.953 0.265 RESID 63 (D): H 7.966 7.966 8.202 -0.236 RESID 64 (T): N 108.822 108.822 111.572 -2.750 RESID 64 (T): HA 4.963 4.963 4.840 0.123 RESID 64 (T): C 173.012 173.012 174.325 -1.313 RESID 64 (T): CA 58.176 58.176 58.660 -0.484 RESID 64 (T): CB 70.326 70.326 70.636 -0.310 RESID 64 (T): H 7.315 7.315 7.338 -0.023 RESID 65 (P): HA 4.288 4.288 4.083 0.205 RESID 65 (P): C 180.307 180.307 178.698 1.609 RESID 65 (P): CA 65.841 65.841 66.130 -0.289 RESID 65 (P): CB 31.961 31.961 31.348 0.613 RESID 66 (E): N 118.398 118.398 117.632 0.766 RESID 66 (E): HA 4.161 4.161 4.129 0.032 RESID 66 (E): C 179.940 179.940 178.763 1.177 RESID 66 (E): CA 59.939 59.939 59.818 0.121 RESID 66 (E): CB 28.871 28.871 27.870 1.001 RESID 66 (E): H 9.304 9.304 8.856 0.448 RESID 67 (G): N 110.592 110.592 108.488 2.104 RESID 67 (G): C 176.529 176.529 176.412 0.117 RESID 67 (G): CA 46.864 46.864 46.318 0.546 RESID 67 (G): H 8.172 8.172 8.123 0.049 RESID 68 (Q): N 121.948 121.948 121.917 0.031 RESID 68 (Q): HA 4.013 4.013 3.940 0.073 RESID 68 (Q): C 179.366 179.366 178.482 0.884 RESID 68 (Q): CA 59.191 59.191 58.911 0.280 RESID 68 (Q): CB 27.934 27.934 28.717 -0.783 RESID 68 (Q): H 8.504 8.504 8.725 -0.221 RESID 69 (E): N 120.280 120.280 120.558 -0.278 RESID 69 (E): HA 4.170 4.170 4.097 0.073 RESID 69 (E): C 179.360 179.360 178.919 0.441 RESID 69 (E): CA 59.490 59.490 58.938 0.552 RESID 69 (E): CB 28.931 28.931 29.220 -0.289 RESID 69 (E): H 7.815 7.815 8.288 -0.473 RESID 70 (L): N 121.041 121.041 120.000 1.041 RESID 70 (L): HA 4.116 4.116 4.104 0.012 RESID 70 (L): C 178.961 178.961 179.073 -0.112 RESID 70 (L): CA 58.193 58.193 57.631 0.562 RESID 70 (L): CB 42.727 42.727 41.654 1.073 RESID 70 (L): H 7.758 7.758 7.998 -0.240 RESID 71 (A): N 122.094 122.094 122.111 -0.017 RESID 71 (A): HA 3.573 3.573 3.947 -0.374 RESID 71 (A): C 179.966 179.966 179.212 0.754 RESID 71 (A): CA 55.038 55.038 55.465 -0.427 RESID 71 (A): CB 17.419 17.419 18.226 -0.807 RESID 71 (A): H 8.745 8.745 8.646 0.099 RESID 72 (R): N 118.463 118.463 117.134 1.329 RESID 72 (R): HA 4.121 4.121 4.188 -0.067 RESID 72 (R): C 180.905 180.905 177.914 2.991 RESID 72 (R): CA 59.524 59.524 58.710 0.814 RESID 72 (R): CB 30.302 30.302 29.988 0.315 RESID 72 (R): H 7.862 7.862 7.959 -0.097 RESID 73 (R): N 122.223 122.223 120.862 1.361 RESID 73 (R): HA 3.958 3.958 4.090 -0.132 RESID 73 (R): C 178.562 178.562 177.517 1.045 RESID 73 (R): CA 59.538 59.538 58.526 1.012 RESID 73 (R): CB 30.191 30.191 30.254 -0.063 RESID 73 (R): H 8.189 8.189 7.931 0.258 RESID 74 (Y): N 114.319 114.319 115.258 -0.939 RESID 74 (Y): HA 4.401 4.401 4.415 -0.014 RESID 74 (Y): C 174.321 174.321 175.299 -0.978 RESID 74 (Y): CA 59.784 59.784 59.299 0.485 RESID 74 (Y): CB 39.264 39.264 39.156 0.108 RESID 74 (Y): H 8.047 8.047 8.415 -0.368 RESID 75 (R): N 119.572 119.572 118.588 0.984 RESID 75 (R): HA 3.869 3.869 3.936 -0.067 RESID 75 (R): C 175.880 175.880 173.872 2.008 RESID 75 (R): CA 56.840 56.840 56.778 0.062 RESID 75 (R): CB 26.508 26.508 27.757 -1.249 RESID 75 (R): H 7.865 7.865 7.559 0.306 RESID 76 (V): N 119.885 119.885 121.449 -1.564 RESID 76 (V): HA 3.791 3.791 4.217 -0.426 RESID 76 (V): C 176.374 176.374 173.501 2.873 RESID 76 (V): CA 60.756 60.756 59.457 1.299 RESID 76 (V): CB 31.913 31.913 32.748 -0.835 RESID 76 (V): H 8.024 8.024 8.298 -0.274 RESID 77 (P): HA 4.397 4.397 4.669 -0.272 RESID 77 (P): C 175.829 175.829 176.501 -0.672 RESID 77 (P): CA 63.462 63.462 61.913 1.549 RESID 77 (P): CB 31.757 31.757 32.028 -0.271 RESID 78 (G): N 105.453 105.453 111.380 -5.927 RESID 78 (G): C 171.794 171.794 173.173 -1.379 RESID 78 (G): CA 44.609 44.609 45.125 -0.516 RESID 78 (G): H 6.725 6.725 8.419 -1.694 RESID 79 (T): N 110.056 110.056 115.630 -5.574 RESID 79 (T): HA 4.886 4.886 4.066 0.820 RESID 79 (T): CA 57.957 57.957 62.117 -4.160 RESID 79 (T): CB 70.685 70.685 68.575 2.110 RESID 79 (T): H 8.771 8.771 8.232 0.539 RESID 80 (P): HA 5.079 5.079 4.424 0.655 RESID 80 (P): C 176.536 176.536 175.998 0.538 RESID 80 (P): CA 62.559 62.559 62.488 0.071 RESID 80 (P): CB 35.671 35.671 32.496 3.175 RESID 81 (T): N 116.755 116.755 115.898 0.857 RESID 81 (T): HA 5.425 5.425 5.185 0.240 RESID 81 (T): C 171.960 171.960 172.905 -0.945 RESID 81 (T): CA 63.540 63.540 61.459 2.081 RESID 81 (T): CB 71.840 71.840 72.038 -0.198 RESID 81 (T): H 8.176 8.176 7.591 0.585 RESID 82 (F): N 126.263 126.263 126.308 -0.045 RESID 82 (F): HA 5.636 5.636 5.135 0.501 RESID 82 (F): C 174.738 174.738 174.691 0.047 RESID 82 (F): CA 55.770 55.770 56.146 -0.376 RESID 82 (F): CB 41.280 41.280 40.299 0.981 RESID 82 (F): H 9.540 9.540 9.316 0.224 RESID 83 (V): N 123.703 123.703 123.166 0.537 RESID 83 (V): HA 4.541 4.541 4.719 -0.178 RESID 83 (V): C 174.159 174.159 174.552 -0.393 RESID 83 (V): CA 62.029 62.029 61.103 0.926 RESID 83 (V): CB 35.107 35.107 33.657 1.450 RESID 83 (V): H 9.208 9.208 8.925 0.283 RESID 84 (F): N 126.003 126.003 127.092 -1.089 RESID 84 (F): HA 5.810 5.810 5.444 0.366 RESID 84 (F): C 175.481 175.481 175.016 0.465 RESID 84 (F): CA 57.253 57.253 56.440 0.813 RESID 84 (F): CB 41.812 41.812 40.687 1.125 RESID 84 (F): H 8.878 8.878 8.639 0.239 RESID 85 (L): N 123.597 123.597 123.395 0.202 RESID 85 (L): HA 5.894 5.894 5.728 0.166 RESID 85 (L): C 176.528 176.528 176.307 0.221 RESID 85 (L): CA 53.370 53.370 53.475 -0.105 RESID 85 (L): CB 48.199 48.199 44.768 3.431 RESID 85 (L): H 9.604 9.604 9.386 0.218 RESID 86 (V): N 118.274 118.274 122.763 -4.489 RESID 86 (V): HA 5.218 5.218 4.713 0.505 RESID 86 (V): CA 57.561 57.561 59.212 -1.651 RESID 86 (V): CB 35.493 35.493 33.965 1.528 RESID 86 (V): H 9.457 9.457 8.947 0.510 RESID 87 (P): HA 3.948 3.948 4.339 -0.391 RESID 87 (P): C 177.132 177.132 175.705 1.427 RESID 87 (P): CA 62.363 62.363 61.782 0.581 RESID 87 (P): CB 30.658 30.658 30.796 -0.138 RESID 88 (K): N 124.554 124.554 122.836 1.718 RESID 88 (K): HA 4.279 4.279 4.281 -0.002 RESID 88 (K): C 175.739 175.739 175.393 0.346 RESID 88 (K): CA 55.650 55.650 55.721 -0.071 RESID 88 (K): CB 34.698 34.698 33.867 0.832 RESID 88 (K): H 8.119 8.119 8.696 -0.577 RESID 89 (A): N 130.786 130.786 123.774 7.012 RESID 89 (A): HA 3.970 3.970 3.989 -0.019 RESID 89 (A): C 176.947 176.947 177.682 -0.735 RESID 89 (A): CA 53.190 53.190 53.469 -0.279 RESID 89 (A): CB 17.379 17.379 16.846 0.533 RESID 89 (A): H 9.128 9.128 8.996 0.132 RESID 90 (G): N 106.698 106.698 103.548 3.150 RESID 90 (G): C 173.352 173.352 173.893 -0.541 RESID 90 (G): CA 45.586 45.586 44.655 0.931 RESID 90 (G): H 8.393 8.393 8.246 0.147 RESID 91 (A): N 125.038 125.038 122.288 2.750 RESID 91 (A): HA 4.577 4.577 4.661 -0.084 RESID 91 (A): C 175.940 175.940 174.762 1.178 RESID 91 (A): CA 50.462 50.462 50.427 0.035 RESID 91 (A): CB 20.652 20.652 20.834 -0.181 RESID 91 (A): H 7.788 7.788 7.304 0.484 RESID 92 (W): N 120.760 120.760 118.548 2.212 RESID 92 (W): HA 5.140 5.140 5.604 -0.464 RESID 92 (W): C 175.960 175.960 176.551 -0.591 RESID 92 (W): CA 56.851 56.851 55.829 1.022 RESID 92 (W): CB 32.673 32.673 31.372 1.301 RESID 92 (W): H 8.235 8.235 8.372 -0.137 RESID 93 (E): N 124.341 124.341 124.323 0.018 RESID 93 (E): HA 4.861 4.861 4.638 0.223 RESID 93 (E): C 175.515 175.515 175.860 -0.345 RESID 93 (E): CA 54.779 54.779 55.120 -0.341 RESID 93 (E): CB 33.192 33.192 32.146 1.046 RESID 93 (E): H 9.264 9.264 9.061 0.203 RESID 94 (E): N 126.987 126.987 129.771 -2.784 RESID 94 (E): HA 5.197 5.197 4.638 0.559 RESID 94 (E): C 177.604 177.604 177.293 0.311 RESID 94 (E): CA 56.604 56.604 56.288 0.316 RESID 94 (E): CB 30.078 30.078 29.320 0.758 RESID 94 (E): H 9.123 9.123 9.144 -0.021 RESID 95 (V): N 122.004 122.004 121.226 0.778 RESID 95 (V): HA 4.692 4.692 4.187 0.505 RESID 95 (V): C 175.719 175.719 176.138 -0.419 RESID 95 (V): CA 61.335 61.335 62.514 -1.179 RESID 95 (V): CB 33.265 33.265 31.930 1.335 RESID 95 (V): H 9.099 9.099 8.845 0.254 RESID 96 (G): N 107.961 107.961 108.719 -0.758 RESID 96 (G): C 171.052 171.052 171.752 -0.700 RESID 96 (G): CA 46.112 46.112 45.323 0.789 RESID 96 (G): H 7.754 7.754 7.497 0.257 RESID 97 (R): N 117.467 117.467 123.089 -5.622 RESID 97 (R): HA 5.677 5.677 5.609 0.068 RESID 97 (R): C 174.403 174.403 175.213 -0.810 RESID 97 (R): CA 55.626 55.626 54.372 1.254 RESID 97 (R): CB 34.313 34.313 32.343 1.970 RESID 97 (R): H 8.489 8.489 8.465 0.024 RESID 98 (L): N 122.922 122.922 125.801 -2.879 RESID 98 (L): HA 4.925 4.925 4.914 0.011 RESID 98 (L): C 174.871 174.871 175.377 -0.506 RESID 98 (L): CA 53.971 53.971 54.152 -0.181 RESID 98 (L): CB 46.542 46.542 44.933 1.609 RESID 98 (L): H 9.504 9.504 9.226 0.278 RESID 99 (F): N 124.212 124.212 124.671 -0.459 RESID 99 (F): HA 5.648 5.648 5.495 0.153 RESID 99 (F): CA 55.751 55.751 56.854 -1.103 RESID 99 (F): CB 41.232 41.232 41.384 -0.152 RESID 99 (F): H 9.146 9.146 8.797 0.349 RESID 100 (G): N 116.438 116.438 114.707 1.731 RESID 100 (G): C 173.343 173.343 171.945 1.398 RESID 100 (G): CA 43.436 43.436 44.334 -0.898 RESID 100 (G): H 8.464 8.464 7.707 0.757 RESID 101 (S): N 112.597 112.597 116.728 -4.131 RESID 101 (S): HA 4.616 4.616 4.764 -0.148 RESID 101 (S): C 175.075 175.075 173.882 1.193 RESID 101 (S): CA 58.288 58.288 57.058 1.230 RESID 101 (S): CB 64.305 64.305 63.817 0.488 RESID 101 (S): H 8.366 8.366 8.248 0.118 RESID 102 (R): N 119.662 119.662 125.689 -6.027 RESID 102 (R): HA 4.931 4.931 4.718 0.213 RESID 102 (R): CA 52.820 52.820 52.178 0.642 RESID 102 (R): CB 31.442 31.442 29.800 1.642 RESID 102 (R): H 7.767 7.767 8.323 -0.556 RESID 103 (P): HA 4.551 4.551 4.622 -0.071 RESID 103 (P): C 177.345 177.345 177.945 -0.600 RESID 103 (P): CA 62.076 62.076 62.238 -0.162 RESID 103 (P): CB 32.868 32.868 32.943 -0.075 RESID 104 (R): N 121.205 121.205 122.479 -1.274 RESID 104 (R): HA 3.932 3.932 3.898 0.034 RESID 104 (R): C 177.368 177.368 178.185 -0.817 RESID 104 (R): CA 60.911 60.911 60.089 0.822 RESID 104 (R): CB 30.164 30.164 30.027 0.137 RESID 104 (R): H 8.986 8.986 8.990 -0.004 RESID 105 (A): N 119.508 119.508 119.739 -0.231 RESID 105 (A): HA 4.109 4.109 4.181 -0.072 RESID 105 (A): C 181.065 181.065 179.839 1.226 RESID 105 (A): CA 55.745 55.745 54.914 0.831 RESID 105 (A): CB 18.296 18.296 17.911 0.385 RESID 105 (A): H 9.033 9.033 8.530 0.503 RESID 106 (E): N 117.537 117.537 119.820 -2.283 RESID 106 (E): HA 4.129 4.129 4.082 0.047 RESID 106 (E): C 178.041 178.041 178.539 -0.498 RESID 106 (E): CA 58.793 58.793 58.962 -0.169 RESID 106 (E): CB 30.234 30.234 29.547 0.686 RESID 106 (E): H 7.201 7.201 7.685 -0.484 RESID 107 (F): N 120.721 120.721 120.981 -0.260 RESID 107 (F): HA 4.184 4.184 4.220 -0.036 RESID 107 (F): C 177.235 177.235 177.577 -0.342 RESID 107 (F): CA 61.743 61.743 61.528 0.215 RESID 107 (F): CB 40.083 40.083 39.269 0.814 RESID 107 (F): H 8.555 8.555 7.983 0.572 RESID 108 (L): N 117.219 117.219 119.745 -2.526 RESID 108 (L): HA 3.831 3.831 3.806 0.025 RESID 108 (L): C 178.406 178.406 179.017 -0.611 RESID 108 (L): CA 58.484 58.484 58.423 0.061 RESID 108 (L): CB 42.152 42.152 41.574 0.578 RESID 108 (L): H 8.364 8.364 8.912 -0.548 RESID 109 (K): N 118.680 118.680 118.487 0.193 RESID 109 (K): HA 3.901 3.901 3.886 0.015 RESID 109 (K): C 179.696 179.696 178.775 0.921 RESID 109 (K): CA 60.182 60.182 59.683 0.499 RESID 109 (K): CB 32.266 32.266 32.080 0.186 RESID 109 (K): H 7.330 7.330 7.656 -0.326 RESID 110 (E): N 119.802 119.802 120.313 -0.511 RESID 110 (E): HA 3.961 3.961 3.892 0.069 RESID 110 (E): C 179.903 179.903 178.393 1.510 RESID 110 (E): CA 59.124 59.124 59.101 0.023 RESID 110 (E): CB 28.772 28.772 29.535 -0.763 RESID 110 (E): H 8.077 8.077 7.973 0.104 RESID 111 (L): N 120.129 120.129 119.910 0.219 RESID 111 (L): HA 3.532 3.532 3.618 -0.086 RESID 111 (L): C 179.792 179.792 179.001 0.791 RESID 111 (L): CA 57.434 57.434 57.330 0.104 RESID 111 (L): CB 42.728 42.728 41.071 1.657 RESID 111 (L): H 8.341 8.341 8.360 -0.019 RESID 112 (R): N 118.350 118.350 119.587 -1.237 RESID 112 (R): HA 3.896 3.896 3.983 -0.087 RESID 112 (R): C 179.446 179.446 178.710 0.736 RESID 112 (R): CA 60.323 60.323 58.570 1.753 RESID 112 (R): CB 29.878 29.878 29.623 0.255 RESID 112 (R): H 8.166 8.166 7.663 0.503 RESID 113 (Q): N 118.358 118.358 118.478 -0.120 RESID 113 (Q): HA 4.093 4.093 4.120 -0.027 RESID 113 (Q): C 179.137 179.137 178.540 0.597 RESID 113 (Q): CA 58.831 58.831 58.243 0.588 RESID 113 (Q): CB 28.470 28.470 28.487 -0.017 RESID 113 (Q): H 7.842 7.842 7.754 0.088 RESID 114 (V): N 120.174 120.174 120.798 -0.624 RESID 114 (V): HA 3.651 3.651 3.590 0.062 RESID 114 (V): C 177.853 177.853 177.979 -0.126 RESID 114 (V): CA 66.063 66.063 66.111 -0.047 RESID 114 (V): CB 31.239 31.239 31.168 0.071 RESID 114 (V): H 7.947 7.947 8.563 -0.616 RESID 115 (C): N 117.549 117.549 116.804 0.745 RESID 115 (C): HA 4.080 4.080 4.375 -0.295 RESID 115 (C): C 177.204 177.204 176.120 1.084 RESID 115 (C): CA 63.574 63.574 62.369 1.205 RESID 115 (C): CB 26.757 26.757 26.270 0.487 RESID 115 (C): H 7.801 7.801 8.101 -0.300 RESID 116 (V): N 119.053 119.053 118.873 0.180 RESID 116 (V): HA 3.853 3.853 3.894 -0.041 RESID 116 (V): C 178.840 178.840 177.807 1.033 RESID 116 (V): CA 65.442 65.442 65.660 -0.218 RESID 116 (V): CB 31.908 31.908 31.993 -0.085 RESID 116 (V): H 7.465 7.465 7.566 -0.101 RESID 117 (K): N 121.003 121.003 120.401 0.602 RESID 117 (K): HA 4.176 4.176 4.392 -0.216 RESID 117 (K): C 178.689 178.689 178.395 0.294 RESID 117 (K): CA 58.555 58.555 57.842 0.713 RESID 117 (K): CB 32.718 32.718 31.419 1.299 RESID 117 (K): H 7.915 7.915 8.332 -0.417 RESID 118 (G): N 106.132 106.132 107.086 -0.954 RESID 118 (G): C 174.909 174.909 175.562 -0.653 RESID 118 (G): CA 45.964 45.964 46.581 -0.617 RESID 118 (G): H 8.472 8.472 8.031 0.441 RESID 119 (G): N 107.977 107.977 108.576 -0.599 RESID 119 (G): C 174.631 174.631 174.519 0.112 RESID 119 (G): CA 45.966 45.966 44.848 1.118 RESID 119 (G): H 7.791 7.791 7.593 0.198 RESID 120 (A): N 123.981 123.981 125.692 -1.711 RESID 120 (A): HA 4.413 4.413 4.697 -0.284 RESID 120 (A): C 178.143 178.143 176.730 1.413 RESID 120 (A): CA 52.816 52.816 49.822 2.994 RESID 120 (A): CB 19.102 19.102 17.737 1.365 RESID 120 (A): H 8.171 8.171 8.136 0.034 RESID 121 (C): N 117.342 117.342 119.775 -2.433 RESID 121 (C): HA 4.510 4.510 4.625 -0.115 RESID 121 (C): C 175.318 175.318 175.570 -0.252 RESID 121 (C): CA 58.974 58.974 58.595 0.379 RESID 121 (C): CB 28.109 28.109 27.262 0.847 RESID 121 (C): H 8.200 8.200 7.653 0.547 RESID 122 (G): N 110.351 110.351 114.225 -3.874 RESID 122 (G): C 174.299 174.299 173.687 0.612 RESID 122 (G): CA 45.525 45.525 44.616 0.909 RESID 122 (G): H 8.367 8.367 8.390 -0.023 RESID 123 (E): N 120.589 120.589 120.840 -0.251 RESID 123 (E): HA 4.307 4.307 4.067 0.240 RESID 123 (E): C 177.296 177.296 177.854 -0.558 RESID 123 (E): CA 56.830 56.830 57.613 -0.783 RESID 123 (E): CB 30.461 30.461 28.008 2.453 RESID 123 (E): H 8.280 8.280 8.118 0.162 RESID 124 (G): N 109.521 109.521 113.454 -3.933 RESID 124 (G): C 174.189 174.189 174.964 -0.775 RESID 124 (G): CA 45.540 45.540 46.105 -0.565 RESID 124 (G): H 8.465 8.465 9.193 -0.728 RESID 125 (H): N 118.418 118.418 115.350 3.068 RESID 125 (H): CA 55.971 55.971 57.358 -1.387 RESID 125 (H): CB 30.073 30.073 27.656 2.417 RESID 125 (H): H 8.244 8.244 8.029 0.215 N HA C CA CB H RESID 3 (L): ----- -0.392 -0.414 1.254 -2.662 ----- RESID 4 (R): 3.264 -0.087 -0.980 0.638 2.250 -0.038 RESID 5 (W): -2.904 0.000 0.124 -1.126 1.122 -0.063 RESID 6 (Y): -2.710 -0.013 ----- 1.267 0.400 -0.421 RESID 7 (P): ----- 0.328 0.239 -0.047 0.211 ----- RESID 8 (Y): -0.582 -0.012 ----- -0.308 0.747 0.204 RESID 9 (P): ----- -0.109 1.527 0.235 -0.717 ----- RESID 10 (E): -0.357 0.044 -0.308 -0.620 0.998 -1.476 RESID 11 (A): -1.554 -0.362 -0.495 -1.046 0.648 -0.174 RESID 12 (L): -2.679 -0.158 -0.003 1.238 0.253 -0.348 RESID 13 (A): -1.742 0.011 1.859 0.533 -0.390 -0.447 RESID 14 (L): -0.400 -0.041 0.614 -0.365 1.092 -0.406 RESID 15 (A): 1.425 -0.132 1.132 0.850 1.290 0.528 RESID 16 (Q): -3.178 -0.152 0.317 0.323 0.058 0.433 RESID 17 (A): -0.568 -0.084 0.999 0.641 -0.508 -0.790 RESID 18 (H): -2.441 0.126 -0.529 -0.170 0.022 0.099 RESID 19 (G): 3.265 ----- 0.773 1.917 ----- -0.052 RESID 20 (R): -0.574 0.100 -1.047 0.697 1.892 -0.035 RESID 21 (M): -2.551 0.122 0.672 1.084 0.208 -1.420 RESID 22 (V): -0.868 0.594 1.717 -1.174 2.804 -0.238 RESID 23 (M): -2.419 -0.078 -0.425 -0.271 2.775 -0.310 RESID 24 (V): -0.283 0.404 0.344 -0.389 0.295 0.771 RESID 25 (Y): -0.803 0.211 -0.501 -2.547 -0.452 0.306 RESID 26 (F): -0.832 0.369 -0.784 -0.338 0.703 0.344 RESID 27 (H): -1.138 0.120 -0.716 0.141 2.052 -0.617 RESID 28 (S): -3.742 -0.330 2.063 0.166 -1.353 -0.277 RESID 29 (E): 8.532 -0.090 0.727 0.273 0.852 1.007 RESID 30 (H): -0.937 0.008 -1.106 -0.504 -1.690 0.488 RESID 31 (C): 2.845 0.318 0.798 0.141 3.513 -0.675 RESID 32 (P): ----- -0.075 1.108 -0.276 -0.071 ----- RESID 33 (Y): 6.080 0.158 1.898 -0.071 0.218 -0.088 RESID 34 (C): 9.099 0.066 0.203 2.680 1.449 0.832 RESID 35 (Q): -0.592 0.151 ----- 0.497 -0.124 -0.170 RESID 36 (Q): ----- 0.085 0.414 0.952 0.126 ----- RESID 37 (M): 0.042 0.301 1.425 -2.209 -2.402 -0.205 RESID 38 (N): 4.373 -0.010 1.584 0.078 -0.970 0.569 RESID 39 (T): 1.183 -0.054 1.575 1.352 0.723 0.890 RESID 40 (F): -2.064 0.272 -0.724 -1.272 1.919 0.254 RESID 41 (V): -1.411 0.626 -1.409 -0.376 1.739 -0.077 RESID 42 (L): -0.636 -0.185 -1.632 0.908 -1.495 0.440 RESID 43 (S): -5.993 -0.030 0.515 -1.223 1.040 -0.697 RESID 44 (D): 2.311 0.153 0.072 -1.227 1.213 -0.088 RESID 45 (P): ----- -0.112 0.683 1.165 0.264 ----- RESID 46 (G): 0.951 ----- 1.001 0.463 ----- -0.922 RESID 47 (V): 2.481 -0.108 0.396 0.981 0.544 0.938 RESID 48 (S): -2.127 -0.041 0.755 0.820 -0.203 0.240 RESID 49 (R): -1.664 0.122 0.761 0.344 0.216 0.458 RESID 50 (L): 2.534 0.290 1.305 0.883 -0.138 -0.430 RESID 51 (L): 1.725 0.046 -0.230 1.650 1.652 0.957 RESID 52 (E): -2.369 0.214 0.129 -0.309 0.928 -0.118 RESID 53 (A): -0.245 0.236 2.060 -0.052 0.735 0.087 RESID 54 (R): -1.657 0.182 1.226 -0.066 3.085 -0.057 RESID 55 (F): -3.552 0.066 ----- -0.215 -0.222 0.059 RESID 56 (V): -1.860 -0.046 0.425 1.576 0.899 -0.631 RESID 57 (V): -2.451 0.704 -0.190 0.694 1.982 1.354 RESID 58 (A): -3.253 0.085 -1.492 -1.131 1.295 -0.107 RESID 59 (S): -4.879 -0.280 0.048 -2.001 0.375 -0.314 RESID 60 (V): 2.031 -0.354 -1.373 0.948 1.652 0.373 RESID 61 (S): -4.960 0.263 2.926 -2.215 -0.243 -0.514 RESID 62 (V): -2.571 0.119 -1.974 -1.533 -0.528 0.208 RESID 63 (D): 2.736 0.292 -0.730 -0.775 0.265 -0.236 RESID 64 (T): -2.750 0.123 -1.313 -0.484 -0.310 -0.023 RESID 65 (P): ----- 0.205 1.609 -0.289 0.613 ----- RESID 66 (E): 0.766 0.032 1.177 0.121 1.001 0.448 RESID 67 (G): 2.104 ----- 0.117 0.546 ----- 0.049 RESID 68 (Q): 0.031 0.073 0.884 0.280 -0.783 -0.221 RESID 69 (E): -0.278 0.073 0.441 0.552 -0.289 -0.473 RESID 70 (L): 1.041 0.012 -0.112 0.562 1.073 -0.240 RESID 71 (A): -0.017 -0.374 0.754 -0.427 -0.807 0.099 RESID 72 (R): 1.329 -0.067 2.991 0.814 0.315 -0.097 RESID 73 (R): 1.361 -0.132 1.045 1.012 -0.063 0.258 RESID 74 (Y): -0.939 -0.014 -0.978 0.485 0.108 -0.368 RESID 75 (R): 0.984 -0.067 2.008 0.062 -1.249 0.306 RESID 76 (V): -1.564 -0.426 2.873 1.299 -0.835 -0.274 RESID 77 (P): ----- -0.272 -0.672 1.549 -0.271 ----- RESID 78 (G): -5.927 ----- -1.379 -0.516 ----- -1.694 RESID 79 (T): -5.574 0.820 ----- -4.160 2.110 0.539 RESID 80 (P): ----- 0.655 0.538 0.071 3.175 ----- RESID 81 (T): 0.857 0.240 -0.945 2.081 -0.198 0.585 RESID 82 (F): -0.045 0.501 0.047 -0.376 0.981 0.224 RESID 83 (V): 0.537 -0.178 -0.393 0.926 1.450 0.283 RESID 84 (F): -1.089 0.366 0.465 0.813 1.125 0.239 RESID 85 (L): 0.202 0.166 0.221 -0.105 3.431 0.218 RESID 86 (V): -4.489 0.505 ----- -1.651 1.528 0.510 RESID 87 (P): ----- -0.391 1.427 0.581 -0.138 ----- RESID 88 (K): 1.718 -0.002 0.346 -0.071 0.832 -0.577 RESID 89 (A): 7.012 -0.019 -0.735 -0.279 0.533 0.132 RESID 90 (G): 3.150 ----- -0.541 0.931 ----- 0.147 RESID 91 (A): 2.750 -0.084 1.178 0.035 -0.181 0.484 RESID 92 (W): 2.212 -0.464 -0.591 1.022 1.301 -0.137 RESID 93 (E): 0.018 0.223 -0.345 -0.341 1.046 0.203 RESID 94 (E): -2.784 0.559 0.311 0.316 0.758 -0.021 RESID 95 (V): 0.778 0.505 -0.419 -1.179 1.335 0.254 RESID 96 (G): -0.758 ----- -0.700 0.789 ----- 0.257 RESID 97 (R): -5.622 0.068 -0.810 1.254 1.970 0.024 RESID 98 (L): -2.879 0.011 -0.506 -0.181 1.609 0.278 RESID 99 (F): -0.459 0.153 ----- -1.103 -0.152 0.349 RESID 100 (G): 1.731 ----- 1.398 -0.898 ----- 0.757 RESID 101 (S): -4.131 -0.148 1.193 1.230 0.488 0.118 RESID 102 (R): -6.027 0.213 ----- 0.642 1.642 -0.556 RESID 103 (P): ----- -0.071 -0.600 -0.162 -0.075 ----- RESID 104 (R): -1.274 0.034 -0.817 0.822 0.137 -0.004 RESID 105 (A): -0.231 -0.072 1.226 0.831 0.385 0.503 RESID 106 (E): -2.283 0.047 -0.498 -0.169 0.686 -0.484 RESID 107 (F): -0.260 -0.036 -0.342 0.215 0.814 0.572 RESID 108 (L): -2.526 0.025 -0.611 0.061 0.578 -0.548 RESID 109 (K): 0.193 0.015 0.921 0.499 0.186 -0.326 RESID 110 (E): -0.511 0.069 1.510 0.023 -0.763 0.104 RESID 111 (L): 0.219 -0.086 0.791 0.104 1.657 -0.019 RESID 112 (R): -1.237 -0.087 0.736 1.753 0.255 0.503 RESID 113 (Q): -0.120 -0.027 0.597 0.588 -0.017 0.088 RESID 114 (V): -0.624 0.062 -0.126 -0.047 0.071 -0.616 RESID 115 (C): 0.745 -0.295 1.084 1.205 0.487 -0.300 RESID 116 (V): 0.180 -0.041 1.033 -0.218 -0.085 -0.101 RESID 117 (K): 0.602 -0.216 0.294 0.713 1.299 -0.417 RESID 118 (G): -0.954 ----- -0.653 -0.617 ----- 0.441 RESID 119 (G): -0.599 ----- 0.112 1.118 ----- 0.198 RESID 120 (A): -1.711 -0.284 1.413 2.994 1.365 0.034 RESID 121 (C): -2.433 -0.115 -0.252 0.379 0.847 0.547 RESID 122 (G): -3.874 ----- 0.612 0.909 ----- -0.023 RESID 123 (E): -0.251 0.240 -0.558 -0.783 2.453 0.162 RESID 124 (G): -3.933 ----- -0.775 -0.565 ----- -0.728 RESID 125 (H): 3.068 ----- ----- -1.387 2.417 0.215 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 112 Average Difference: 0.493 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 134 Average Difference: -0.072 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 114 Average Difference: -0.290 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 124 Average Difference: -0.130 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 113 Average Difference: -0.604 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 112 Average Difference: -0.011 +/- 0.501 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.064 -0.014 RESID 2 (S): CA 57.351 57.351 58.990 -1.639 RESID 2 (S): CB 63.259 63.259 63.261 -0.002 RESID 3 (L): HA 4.302 4.302 4.538 -0.236 RESID 3 (L): C 175.706 175.706 175.430 0.276 RESID 3 (L): CA 55.286 55.286 53.984 1.302 RESID 3 (L): CB 42.920 42.920 44.682 -1.762 RESID 4 (R): N 127.222 127.222 124.008 3.214 RESID 4 (R): HA 4.318 4.318 4.520 -0.202 RESID 4 (R): C 173.862 173.862 174.646 -0.784 RESID 4 (R): CA 54.980 54.980 54.733 0.248 RESID 4 (R): CB 31.326 31.326 29.759 1.567 RESID 4 (R): H 8.502 8.502 8.368 0.134 RESID 5 (W): N 123.052 123.052 126.356 -3.304 RESID 5 (W): HA 5.000 5.000 5.454 -0.454 RESID 5 (W): C 176.309 176.309 175.968 0.341 RESID 5 (W): CA 54.681 54.681 55.530 -0.849 RESID 5 (W): CB 30.890 30.890 30.585 0.305 RESID 5 (W): H 8.184 8.184 8.378 -0.194 RESID 6 (Y): N 120.957 120.957 119.721 1.236 RESID 6 (Y): HA 4.979 4.979 5.036 -0.057 RESID 6 (Y): CA 57.184 57.184 56.083 1.101 RESID 6 (Y): CB 41.337 41.337 40.753 0.584 RESID 6 (Y): H 8.818 8.818 9.238 -0.420 RESID 7 (P): HA 4.910 4.910 4.652 0.258 RESID 7 (P): C 177.869 177.869 177.355 0.514 RESID 7 (P): CA 62.578 62.578 62.727 -0.149 RESID 7 (P): CB 32.945 32.945 32.678 0.267 RESID 8 (Y): N 122.256 122.256 123.916 -1.660 RESID 8 (Y): HA 4.043 4.043 4.073 -0.030 RESID 8 (Y): CA 64.075 64.075 64.425 -0.350 RESID 8 (Y): CB 36.854 36.854 36.069 0.785 RESID 8 (Y): H 9.408 9.408 9.113 0.295 RESID 9 (P): HA 4.042 4.042 4.147 -0.105 RESID 9 (P): C 180.472 180.472 178.840 1.632 RESID 9 (P): CA 66.386 66.386 65.934 0.452 RESID 9 (P): CB 30.526 30.526 31.125 -0.599 RESID 10 (E): N 118.047 118.047 118.267 -0.220 RESID 10 (E): HA 4.054 4.054 4.043 0.011 RESID 10 (E): C 178.293 178.293 178.313 -0.020 RESID 10 (E): CA 59.030 59.030 59.038 -0.008 RESID 10 (E): CB 30.309 30.309 29.155 1.154 RESID 10 (E): H 7.093 7.093 8.431 -1.338 RESID 11 (A): N 121.740 121.740 122.514 -0.774 RESID 11 (A): HA 3.621 3.621 3.938 -0.317 RESID 11 (A): C 178.890 178.890 179.728 -0.838 RESID 11 (A): CA 54.519 54.519 55.327 -0.808 RESID 11 (A): CB 19.045 19.045 18.304 0.741 RESID 11 (A): H 8.447 8.447 8.603 -0.156 RESID 12 (L): N 115.622 115.622 118.865 -3.243 RESID 12 (L): HA 3.451 3.451 3.597 -0.146 RESID 12 (L): C 179.331 179.331 178.990 0.341 RESID 12 (L): CA 58.523 58.523 57.930 0.593 RESID 12 (L): CB 40.445 40.445 40.915 -0.470 RESID 12 (L): H 7.354 7.354 7.545 -0.191 RESID 13 (A): N 120.240 120.240 122.784 -2.544 RESID 13 (A): HA 4.175 4.175 4.138 0.037 RESID 13 (A): C 181.630 181.630 179.675 1.955 RESID 13 (A): CA 55.325 55.325 55.177 0.148 RESID 13 (A): CB 18.155 18.155 18.252 -0.097 RESID 13 (A): H 7.201 7.201 7.595 -0.394 RESID 14 (L): N 120.757 120.757 120.483 0.274 RESID 14 (L): HA 4.087 4.087 3.733 0.354 RESID 14 (L): C 179.635 179.635 178.997 0.638 RESID 14 (L): CA 57.688 57.688 57.626 0.062 RESID 14 (L): CB 42.792 42.792 40.666 2.126 RESID 14 (L): H 8.202 8.202 8.588 -0.386 RESID 15 (A): N 121.483 121.483 119.545 1.938 RESID 15 (A): HA 3.874 3.874 3.956 -0.082 RESID 15 (A): C 180.839 180.839 179.895 0.944 RESID 15 (A): CA 56.248 56.248 55.175 1.073 RESID 15 (A): CB 19.636 19.636 18.393 1.242 RESID 15 (A): H 8.594 8.594 8.210 0.384 RESID 16 (Q): N 117.131 117.131 120.787 -3.656 RESID 16 (Q): HA 3.969 3.969 4.104 -0.135 RESID 16 (Q): C 178.701 178.701 178.459 0.242 RESID 16 (Q): CA 59.153 59.153 58.438 0.715 RESID 16 (Q): CB 28.879 28.879 28.575 0.304 RESID 16 (Q): H 8.609 8.609 8.314 0.295 RESID 17 (A): N 120.088 120.088 120.454 -0.366 RESID 17 (A): HA 4.119 4.119 4.347 -0.228 RESID 17 (A): C 179.305 179.305 178.685 0.620 RESID 17 (A): CA 54.619 54.619 54.074 0.545 RESID 17 (A): CB 18.263 18.263 18.976 -0.713 RESID 17 (A): H 7.635 7.635 8.278 -0.643 RESID 18 (H): N 111.636 111.636 113.974 -2.338 RESID 18 (H): HA 4.812 4.812 4.641 0.171 RESID 18 (H): C 175.021 175.021 175.334 -0.313 RESID 18 (H): CA 55.537 55.537 55.438 0.099 RESID 18 (H): CB 31.211 31.211 31.189 0.023 RESID 18 (H): H 7.728 7.728 7.695 0.033 RESID 19 (G): N 111.899 111.899 109.089 2.810 RESID 19 (G): C 175.071 175.071 174.523 0.548 RESID 19 (G): CA 47.655 47.655 45.974 1.681 RESID 19 (G): H 7.886 7.886 8.110 -0.224 RESID 20 (R): N 118.442 118.442 119.102 -0.660 RESID 20 (R): HA 4.611 4.611 4.452 0.159 RESID 20 (R): C 174.586 174.586 175.802 -1.216 RESID 20 (R): CA 54.512 54.512 54.212 0.300 RESID 20 (R): CB 34.275 34.275 32.026 2.249 RESID 20 (R): H 8.239 8.239 8.068 0.171 RESID 21 (M): N 115.457 115.457 117.856 -2.399 RESID 21 (M): HA 4.870 4.870 4.664 0.206 RESID 21 (M): C 175.707 175.707 175.062 0.645 RESID 21 (M): CA 56.111 56.111 55.189 0.922 RESID 21 (M): CB 35.717 35.717 35.435 0.282 RESID 21 (M): H 7.193 7.193 8.590 -1.397 RESID 22 (V): N 119.607 119.607 120.464 -0.857 RESID 22 (V): HA 5.310 5.310 4.634 0.676 RESID 22 (V): C 176.506 176.506 174.717 1.789 RESID 22 (V): CA 60.429 60.429 61.653 -1.224 RESID 22 (V): CB 35.658 35.658 32.885 2.773 RESID 22 (V): H 9.034 9.034 9.159 -0.125 RESID 23 (M): N 126.309 126.309 128.898 -2.589 RESID 23 (M): HA 4.878 4.878 5.098 -0.220 RESID 23 (M): C 173.960 173.960 174.415 -0.455 RESID 23 (M): CA 54.184 54.184 54.131 0.053 RESID 23 (M): CB 36.920 36.920 34.183 2.737 RESID 23 (M): H 8.704 8.704 8.904 -0.200 RESID 24 (V): N 128.959 128.959 129.036 -0.077 RESID 24 (V): HA 4.338 4.338 4.025 0.313 RESID 24 (V): C 174.245 174.245 174.064 0.181 RESID 24 (V): CA 61.753 61.753 62.528 -0.775 RESID 24 (V): CB 31.821 31.821 30.805 1.016 RESID 24 (V): H 9.908 9.908 9.237 0.671 RESID 25 (Y): N 129.726 129.726 130.517 -0.791 RESID 25 (Y): HA 5.227 5.227 5.264 -0.037 RESID 25 (Y): C 173.393 173.393 173.718 -0.325 RESID 25 (Y): CA 53.083 53.083 55.320 -2.237 RESID 25 (Y): CB 39.518 39.518 40.125 -0.607 RESID 25 (Y): H 9.031 9.031 9.076 -0.045 RESID 26 (F): N 126.719 126.719 127.700 -0.981 RESID 26 (F): HA 5.095 5.095 4.811 0.284 RESID 26 (F): C 174.151 174.151 174.683 -0.532 RESID 26 (F): CA 57.438 57.438 57.071 0.367 RESID 26 (F): CB 39.624 39.624 39.559 0.065 RESID 26 (F): H 9.162 9.162 8.892 0.270 RESID 27 (H): N 118.311 118.311 119.472 -1.161 RESID 27 (H): HA 5.162 5.162 5.296 -0.134 RESID 27 (H): C 173.044 173.044 173.683 -0.639 RESID 27 (H): CA 53.460 53.460 53.623 -0.163 RESID 27 (H): CB 35.088 35.088 33.090 1.998 RESID 27 (H): H 8.168 8.168 8.733 -0.565 RESID 28 (S): N 112.150 112.150 114.448 -2.298 RESID 28 (S): HA 4.790 4.790 5.549 -0.759 RESID 28 (S): C 176.815 176.815 174.323 2.492 RESID 28 (S): CA 56.260 56.260 55.328 0.932 RESID 28 (S): CB 65.470 65.470 65.779 -0.309 RESID 28 (S): H 7.545 7.545 8.369 -0.824 RESID 29 (E): N 130.603 130.603 123.922 6.681 RESID 29 (E): HA 4.100 4.100 4.234 -0.134 RESID 29 (E): C 176.980 176.980 176.623 0.357 RESID 29 (E): CA 58.670 58.670 57.495 1.175 RESID 29 (E): CB 29.639 29.639 29.281 0.358 RESID 29 (E): H 9.681 9.681 9.444 0.237 RESID 30 (H): N 114.752 114.752 117.595 -2.843 RESID 30 (H): HA 4.694 4.694 4.741 -0.047 RESID 30 (H): C 173.679 173.679 175.471 -1.792 RESID 30 (H): CA 54.393 54.393 55.578 -1.185 RESID 30 (H): CB 29.372 29.372 29.578 -0.206 RESID 30 (H): H 8.226 8.226 7.619 0.607 RESID 31 (C): N 124.685 124.685 120.387 4.298 RESID 31 (C): HA 4.946 4.946 4.850 0.096 RESID 31 (C): C 175.771 175.771 174.814 0.957 RESID 31 (C): CA 56.116 56.116 55.334 0.782 RESID 31 (C): CB 31.415 31.415 28.206 3.209 RESID 31 (C): H 7.091 7.091 7.429 -0.338 RESID 32 (P): HA 4.334 4.334 4.315 0.019 RESID 32 (P): C 179.352 179.352 177.845 1.507 RESID 32 (P): CA 64.193 64.193 64.976 -0.783 RESID 32 (P): CB 32.072 32.072 32.068 0.004 RESID 33 (Y): N 125.092 125.092 116.274 8.818 RESID 33 (Y): HA 4.495 4.495 4.541 -0.046 RESID 33 (Y): C 179.457 179.457 177.883 1.574 RESID 33 (Y): CA 60.880 60.880 60.069 0.811 RESID 33 (Y): CB 38.345 38.345 38.069 0.276 RESID 33 (Y): H 8.621 8.621 8.669 -0.048 RESID 34 (C): N 127.272 127.272 119.573 7.699 RESID 34 (C): HA 4.335 4.335 4.176 0.159 RESID 34 (C): C 176.672 176.672 176.392 0.280 RESID 34 (C): CA 64.159 64.159 62.096 2.063 RESID 34 (C): CB 28.877 28.877 27.132 1.745 RESID 34 (C): H 9.440 9.440 8.618 0.822 RESID 35 (Q): N 118.373 118.373 118.633 -0.260 RESID 35 (Q): HA 4.059 4.059 3.878 0.181 RESID 35 (Q): CA 59.374 59.374 59.106 0.268 RESID 35 (Q): CB 27.576 27.576 27.546 0.030 RESID 35 (Q): H 7.866 7.866 8.361 -0.495 RESID 36 (Q): HA 4.246 4.246 4.207 0.039 RESID 36 (Q): C 178.881 178.881 178.422 0.459 RESID 36 (Q): CA 59.626 59.626 58.654 0.972 RESID 36 (Q): CB 28.605 28.605 28.445 0.160 RESID 37 (M): N 117.759 117.759 120.400 -2.641 RESID 37 (M): HA 4.488 4.488 4.124 0.364 RESID 37 (M): C 179.838 179.838 178.221 1.617 RESID 37 (M): CA 57.229 57.229 59.335 -2.106 RESID 37 (M): CB 29.983 29.983 32.746 -2.763 RESID 37 (M): H 8.125 8.125 8.556 -0.431 RESID 38 (N): N 122.249 122.249 118.074 4.175 RESID 38 (N): HA 4.362 4.362 4.454 -0.092 RESID 38 (N): C 177.355 177.355 177.823 -0.468 RESID 38 (N): CA 56.435 56.435 56.498 -0.063 RESID 38 (N): CB 37.512 37.512 37.886 -0.374 RESID 38 (N): H 9.245 9.245 8.912 0.333 RESID 39 (T): N 113.554 113.554 116.170 -2.616 RESID 39 (T): HA 3.853 3.853 3.863 -0.010 RESID 39 (T): C 176.277 176.277 175.883 0.394 RESID 39 (T): CA 65.843 65.843 65.994 -0.151 RESID 39 (T): CB 69.595 69.595 68.642 0.953 RESID 39 (T): H 8.034 8.034 7.525 0.509 RESID 40 (F): N 116.394 116.394 118.375 -1.981 RESID 40 (F): HA 4.820 4.820 4.463 0.357 RESID 40 (F): C 176.255 176.255 177.521 -1.266 RESID 40 (F): CA 59.715 59.715 61.258 -1.543 RESID 40 (F): CB 40.885 40.885 38.679 2.206 RESID 40 (F): H 8.309 8.309 7.678 0.631 RESID 41 (V): N 117.246 117.246 118.642 -1.396 RESID 41 (V): HA 4.306 4.306 3.746 0.560 RESID 41 (V): C 176.704 176.704 177.793 -1.089 RESID 41 (V): CA 65.839 65.839 65.956 -0.117 RESID 41 (V): CB 33.639 33.639 31.356 2.283 RESID 41 (V): H 7.678 7.678 7.641 0.037 RESID 42 (L): N 117.179 117.179 117.990 -0.811 RESID 42 (L): HA 3.948 3.948 3.967 -0.019 RESID 42 (L): C 175.837 175.837 178.423 -2.586 RESID 42 (L): CA 57.296 57.296 56.692 0.604 RESID 42 (L): CB 41.115 41.115 42.713 -1.598 RESID 42 (L): H 8.882 8.882 8.471 0.411 RESID 43 (S): N 105.494 105.494 113.658 -8.164 RESID 43 (S): HA 4.408 4.408 4.364 0.044 RESID 43 (S): C 175.397 175.397 174.512 0.885 RESID 43 (S): CA 57.144 57.144 58.507 -1.363 RESID 43 (S): CB 64.117 64.117 62.710 1.407 RESID 43 (S): H 6.785 6.785 7.478 -0.693 RESID 44 (D): N 126.617 126.617 123.944 2.673 RESID 44 (D): HA 4.811 4.811 4.623 0.188 RESID 44 (D): C 175.644 175.644 175.462 0.182 RESID 44 (D): CA 52.673 52.673 53.500 -0.827 RESID 44 (D): CB 43.673 43.673 41.955 1.718 RESID 44 (D): H 7.443 7.443 7.373 0.070 RESID 45 (P): HA 4.352 4.352 4.250 0.102 RESID 45 (P): C 178.792 178.792 178.539 0.253 RESID 45 (P): CA 65.759 65.759 65.529 0.230 RESID 45 (P): CB 32.339 32.339 31.784 0.555 RESID 46 (G): N 107.270 107.270 105.166 2.104 RESID 46 (G): C 176.799 176.799 176.452 0.347 RESID 46 (G): CA 47.028 47.028 46.710 0.318 RESID 46 (G): H 8.161 8.161 8.660 -0.499 RESID 47 (V): N 124.473 124.473 122.387 2.086 RESID 47 (V): HA 3.595 3.595 3.647 -0.052 RESID 47 (V): C 177.886 177.886 178.217 -0.331 RESID 47 (V): CA 66.500 66.500 65.896 0.604 RESID 47 (V): CB 32.425 32.425 31.090 1.335 RESID 47 (V): H 8.344 8.344 8.177 0.167 RESID 48 (S): N 113.807 113.807 115.354 -1.547 RESID 48 (S): HA 4.053 4.053 4.068 -0.015 RESID 48 (S): C 176.889 176.889 176.561 0.328 RESID 48 (S): CA 62.777 62.777 61.974 0.803 RESID 48 (S): CB 62.884 62.884 62.638 0.246 RESID 48 (S): H 9.023 9.023 8.661 0.362 RESID 49 (R): N 119.875 119.875 122.321 -2.446 RESID 49 (R): HA 4.164 4.164 4.316 -0.152 RESID 49 (R): C 179.398 179.398 178.681 0.717 RESID 49 (R): CA 59.558 59.558 59.130 0.428 RESID 49 (R): CB 30.247 30.247 29.925 0.322 RESID 49 (R): H 8.081 8.081 7.703 0.378 RESID 50 (L): N 121.717 121.717 119.123 2.594 RESID 50 (L): HA 4.379 4.379 4.089 0.290 RESID 50 (L): C 179.482 179.482 179.014 0.468 RESID 50 (L): CA 58.206 58.206 57.641 0.565 RESID 50 (L): CB 41.835 41.835 41.692 0.143 RESID 50 (L): H 7.291 7.291 7.646 -0.355 RESID 51 (L): N 118.677 118.677 118.507 0.170 RESID 51 (L): HA 4.290 4.290 4.005 0.285 RESID 51 (L): C 179.233 179.233 179.295 -0.062 RESID 51 (L): CA 58.343 58.343 56.985 1.358 RESID 51 (L): CB 42.386 42.386 40.595 1.791 RESID 51 (L): H 8.358 8.358 7.319 1.039 RESID 52 (E): N 116.437 116.437 119.339 -2.902 RESID 52 (E): HA 4.168 4.168 3.933 0.235 RESID 52 (E): C 178.898 178.898 178.742 0.156 RESID 52 (E): CA 58.993 58.993 59.125 -0.132 RESID 52 (E): CB 30.205 30.205 29.428 0.777 RESID 52 (E): H 8.715 8.715 8.554 0.161 RESID 53 (A): N 119.092 119.092 119.783 -0.691 RESID 53 (A): HA 4.427 4.427 4.193 0.234 RESID 53 (A): C 180.298 180.298 178.403 1.895 RESID 53 (A): CA 54.563 54.563 54.337 0.226 RESID 53 (A): CB 20.218 20.218 19.325 0.893 RESID 53 (A): H 7.782 7.782 7.732 0.050 RESID 54 (R): N 111.562 111.562 112.734 -1.172 RESID 54 (R): HA 4.655 4.655 4.495 0.160 RESID 54 (R): C 175.560 175.560 174.612 0.948 RESID 54 (R): CA 55.031 55.031 55.495 -0.464 RESID 54 (R): CB 33.337 33.337 31.196 2.141 RESID 54 (R): H 7.740 7.740 7.851 -0.111 RESID 55 (F): N 117.038 117.038 120.711 -3.673 RESID 55 (F): HA 5.662 5.662 5.537 0.125 RESID 55 (F): CA 56.828 56.828 56.911 -0.083 RESID 55 (F): CB 43.282 43.282 42.885 0.397 RESID 55 (F): H 8.555 8.555 8.253 0.302 RESID 56 (V): N 121.038 121.038 122.985 -1.947 RESID 56 (V): HA 4.325 4.325 4.318 0.007 RESID 56 (V): C 175.305 175.305 175.123 0.182 RESID 56 (V): CA 62.946 62.946 61.653 1.293 RESID 56 (V): CB 34.505 34.505 32.529 1.976 RESID 56 (V): H 8.817 8.817 9.452 -0.635 RESID 57 (V): N 125.781 125.781 129.364 -3.583 RESID 57 (V): HA 4.976 4.976 4.338 0.638 RESID 57 (V): C 174.535 174.535 174.682 -0.147 RESID 57 (V): CA 61.390 61.390 61.742 -0.352 RESID 57 (V): CB 32.936 32.936 31.555 1.381 RESID 57 (V): H 9.498 9.498 8.266 1.232 RESID 58 (A): N 128.137 128.137 131.809 -3.672 RESID 58 (A): HA 5.621 5.621 5.461 0.160 RESID 58 (A): C 175.953 175.953 177.053 -1.100 RESID 58 (A): CA 48.764 48.764 49.818 -1.054 RESID 58 (A): CB 21.715 21.715 20.458 1.257 RESID 58 (A): H 9.062 9.062 9.246 -0.184 RESID 59 (S): N 117.343 117.343 121.500 -4.157 RESID 59 (S): HA 4.693 4.693 5.028 -0.335 RESID 59 (S): C 174.092 174.092 174.307 -0.215 RESID 59 (S): CA 56.135 56.135 57.499 -1.364 RESID 59 (S): CB 63.731 63.731 63.071 0.660 RESID 59 (S): H 8.676 8.676 9.303 -0.627 RESID 60 (V): N 129.829 129.829 127.647 2.182 RESID 60 (V): HA 3.929 3.929 4.195 -0.266 RESID 60 (V): C 172.999 172.999 174.807 -1.808 RESID 60 (V): CA 61.522 61.522 60.919 0.603 RESID 60 (V): CB 33.335 33.335 32.241 1.094 RESID 60 (V): H 8.716 8.716 9.046 -0.330 RESID 61 (S): N 119.457 119.457 123.512 -4.055 RESID 61 (S): HA 4.211 4.211 3.957 0.254 RESID 61 (S): C 178.511 178.511 175.656 2.855 RESID 61 (S): CA 55.404 55.404 57.548 -2.144 RESID 61 (S): CB 63.080 63.080 63.519 -0.439 RESID 61 (S): H 8.250 8.250 8.278 -0.028 RESID 62 (V): N 123.331 123.331 126.076 -2.745 RESID 62 (V): HA 4.041 4.041 3.683 0.358 RESID 62 (V): C 174.434 174.434 176.262 -1.828 RESID 62 (V): CA 62.777 62.777 64.579 -1.802 RESID 62 (V): CB 29.867 29.867 30.676 -0.809 RESID 62 (V): H 8.954 8.954 8.658 0.296 RESID 63 (D): N 119.953 119.953 117.094 2.859 RESID 63 (D): HA 4.719 4.719 4.568 0.151 RESID 63 (D): C 175.930 175.930 176.387 -0.457 RESID 63 (D): CA 54.930 54.930 55.863 -0.933 RESID 63 (D): CB 41.218 41.218 41.535 -0.317 RESID 63 (D): H 7.966 7.966 8.153 -0.187 RESID 64 (T): N 108.822 108.822 111.698 -2.876 RESID 64 (T): HA 4.963 4.963 4.865 0.098 RESID 64 (T): C 173.012 173.012 173.744 -0.732 RESID 64 (T): CA 58.176 58.176 58.816 -0.640 RESID 64 (T): CB 70.326 70.326 70.519 -0.193 RESID 64 (T): H 7.315 7.315 7.345 -0.030 RESID 65 (P): HA 4.288 4.288 4.100 0.188 RESID 65 (P): C 180.307 180.307 178.544 1.763 RESID 65 (P): CA 65.841 65.841 66.118 -0.277 RESID 65 (P): CB 31.961 31.961 31.448 0.513 RESID 66 (E): N 118.398 118.398 118.202 0.196 RESID 66 (E): HA 4.161 4.161 4.089 0.072 RESID 66 (E): C 179.940 179.940 179.104 0.836 RESID 66 (E): CA 59.939 59.939 59.776 0.163 RESID 66 (E): CB 28.871 28.871 27.818 1.053 RESID 66 (E): H 9.304 9.304 8.892 0.412 RESID 67 (G): N 110.592 110.592 107.613 2.979 RESID 67 (G): C 176.529 176.529 176.298 0.231 RESID 67 (G): CA 46.864 46.864 46.166 0.697 RESID 67 (G): H 8.172 8.172 7.657 0.515 RESID 68 (Q): N 121.948 121.948 122.210 -0.262 RESID 68 (Q): HA 4.013 4.013 3.950 0.063 RESID 68 (Q): C 179.366 179.366 178.543 0.823 RESID 68 (Q): CA 59.191 59.191 59.361 -0.169 RESID 68 (Q): CB 27.934 27.934 28.952 -1.018 RESID 68 (Q): H 8.504 8.504 8.543 -0.039 RESID 69 (E): N 120.280 120.280 119.482 0.798 RESID 69 (E): HA 4.170 4.170 4.139 0.031 RESID 69 (E): C 179.360 179.360 179.098 0.262 RESID 69 (E): CA 59.490 59.490 58.924 0.566 RESID 69 (E): CB 28.931 28.931 29.341 -0.410 RESID 69 (E): H 7.815 7.815 8.442 -0.627 RESID 70 (L): N 121.041 121.041 121.426 -0.385 RESID 70 (L): HA 4.116 4.116 4.133 -0.017 RESID 70 (L): C 178.961 178.961 179.175 -0.214 RESID 70 (L): CA 58.193 58.193 57.495 0.698 RESID 70 (L): CB 42.727 42.727 40.947 1.780 RESID 70 (L): H 7.758 7.758 7.755 0.003 RESID 71 (A): N 122.094 122.094 121.881 0.213 RESID 71 (A): HA 3.573 3.573 3.731 -0.158 RESID 71 (A): C 179.966 179.966 179.388 0.578 RESID 71 (A): CA 55.038 55.038 55.205 -0.167 RESID 71 (A): CB 17.419 17.419 18.560 -1.141 RESID 71 (A): H 8.745 8.745 8.783 -0.038 RESID 72 (R): N 118.463 118.463 117.597 0.866 RESID 72 (R): HA 4.121 4.121 4.027 0.094 RESID 72 (R): C 180.905 180.905 178.462 2.443 RESID 72 (R): CA 59.524 59.524 58.660 0.864 RESID 72 (R): CB 30.302 30.302 29.771 0.531 RESID 72 (R): H 7.862 7.862 7.758 0.104 RESID 73 (R): N 122.223 122.223 119.936 2.287 RESID 73 (R): HA 3.958 3.958 4.054 -0.096 RESID 73 (R): C 178.562 178.562 177.629 0.933 RESID 73 (R): CA 59.538 59.538 58.371 1.167 RESID 73 (R): CB 30.191 30.191 30.041 0.150 RESID 73 (R): H 8.189 8.189 7.775 0.414 RESID 74 (Y): N 114.319 114.319 115.861 -1.542 RESID 74 (Y): HA 4.401 4.401 4.515 -0.114 RESID 74 (Y): C 174.321 174.321 175.215 -0.894 RESID 74 (Y): CA 59.784 59.784 58.795 0.989 RESID 74 (Y): CB 39.264 39.264 39.242 0.022 RESID 74 (Y): H 8.047 8.047 7.848 0.199 RESID 75 (R): N 119.572 119.572 114.409 5.163 RESID 75 (R): HA 3.869 3.869 3.900 -0.031 RESID 75 (R): C 175.880 175.880 174.781 1.099 RESID 75 (R): CA 56.840 56.840 57.257 -0.417 RESID 75 (R): CB 26.508 26.508 27.669 -1.161 RESID 75 (R): H 7.865 7.865 7.742 0.123 RESID 76 (V): N 119.885 119.885 118.314 1.571 RESID 76 (V): HA 3.791 3.791 4.182 -0.391 RESID 76 (V): C 176.374 176.374 173.297 3.077 RESID 76 (V): CA 60.756 60.756 58.929 1.827 RESID 76 (V): CB 31.913 31.913 32.836 -0.923 RESID 76 (V): H 8.024 8.024 7.641 0.383 RESID 77 (P): HA 4.397 4.397 4.359 0.038 RESID 77 (P): C 175.829 175.829 176.064 -0.235 RESID 77 (P): CA 63.462 63.462 63.152 0.310 RESID 77 (P): CB 31.757 31.757 32.455 -0.698 RESID 78 (G): N 105.453 105.453 103.659 1.794 RESID 78 (G): C 171.794 171.794 173.133 -1.339 RESID 78 (G): CA 44.609 44.609 45.624 -1.015 RESID 78 (G): H 6.725 6.725 8.203 -1.478 RESID 79 (T): N 110.056 110.056 112.606 -2.550 RESID 79 (T): HA 4.886 4.886 4.828 0.058 RESID 79 (T): CA 57.957 57.957 58.489 -0.532 RESID 79 (T): CB 70.685 70.685 69.021 1.664 RESID 79 (T): H 8.771 8.771 7.904 0.867 RESID 80 (P): HA 5.079 5.079 4.472 0.607 RESID 80 (P): C 176.536 176.536 175.355 1.181 RESID 80 (P): CA 62.559 62.559 61.898 0.661 RESID 80 (P): CB 35.671 35.671 33.251 2.420 RESID 81 (T): N 116.755 116.755 114.047 2.708 RESID 81 (T): HA 5.425 5.425 5.072 0.353 RESID 81 (T): C 171.960 171.960 172.851 -0.891 RESID 81 (T): CA 63.540 63.540 61.875 1.665 RESID 81 (T): CB 71.840 71.840 72.168 -0.328 RESID 81 (T): H 8.176 8.176 7.726 0.450 RESID 82 (F): N 126.263 126.263 125.369 0.894 RESID 82 (F): HA 5.636 5.636 5.291 0.345 RESID 82 (F): C 174.738 174.738 174.187 0.551 RESID 82 (F): CA 55.770 55.770 56.165 -0.395 RESID 82 (F): CB 41.280 41.280 41.154 0.126 RESID 82 (F): H 9.540 9.540 9.519 0.021 RESID 83 (V): N 123.703 123.703 122.547 1.156 RESID 83 (V): HA 4.541 4.541 4.526 0.015 RESID 83 (V): C 174.159 174.159 174.630 -0.471 RESID 83 (V): CA 62.029 62.029 61.252 0.777 RESID 83 (V): CB 35.107 35.107 33.722 1.385 RESID 83 (V): H 9.208 9.208 9.031 0.177 RESID 84 (F): N 126.003 126.003 127.288 -1.285 RESID 84 (F): HA 5.810 5.810 5.377 0.433 RESID 84 (F): C 175.481 175.481 175.050 0.431 RESID 84 (F): CA 57.253 57.253 56.739 0.514 RESID 84 (F): CB 41.812 41.812 39.882 1.930 RESID 84 (F): H 8.878 8.878 9.291 -0.413 RESID 85 (L): N 123.597 123.597 123.966 -0.369 RESID 85 (L): HA 5.894 5.894 5.708 0.186 RESID 85 (L): C 176.528 176.528 176.236 0.292 RESID 85 (L): CA 53.370 53.370 53.578 -0.208 RESID 85 (L): CB 48.199 48.199 44.847 3.352 RESID 85 (L): H 9.604 9.604 9.435 0.169 RESID 86 (V): N 118.274 118.274 122.811 -4.537 RESID 86 (V): HA 5.218 5.218 4.667 0.551 RESID 86 (V): CA 57.561 57.561 58.737 -1.176 RESID 86 (V): CB 35.493 35.493 33.488 2.005 RESID 86 (V): H 9.457 9.457 9.350 0.107 RESID 87 (P): HA 3.948 3.948 4.949 -1.001 RESID 87 (P): C 177.132 177.132 175.883 1.249 RESID 87 (P): CA 62.363 62.363 61.784 0.579 RESID 87 (P): CB 30.658 30.658 30.867 -0.209 RESID 88 (K): N 124.554 124.554 122.742 1.812 RESID 88 (K): HA 4.279 4.279 4.507 -0.228 RESID 88 (K): C 175.739 175.739 176.240 -0.501 RESID 88 (K): CA 55.650 55.650 55.759 -0.109 RESID 88 (K): CB 34.698 34.698 34.617 0.081 RESID 88 (K): H 8.119 8.119 8.791 -0.672 RESID 89 (A): N 130.786 130.786 126.154 4.632 RESID 89 (A): HA 3.970 3.970 3.992 -0.022 RESID 89 (A): C 176.947 176.947 177.940 -0.993 RESID 89 (A): CA 53.190 53.190 52.580 0.610 RESID 89 (A): CB 17.379 17.379 17.174 0.205 RESID 89 (A): H 9.128 9.128 9.063 0.065 RESID 90 (G): N 106.698 106.698 103.633 3.065 RESID 90 (G): C 173.352 173.352 173.559 -0.207 RESID 90 (G): CA 45.586 45.586 44.698 0.888 RESID 90 (G): H 8.393 8.393 8.388 0.005 RESID 91 (A): N 125.038 125.038 121.069 3.969 RESID 91 (A): HA 4.577 4.577 4.501 0.076 RESID 91 (A): C 175.940 175.940 174.454 1.486 RESID 91 (A): CA 50.462 50.462 50.453 0.009 RESID 91 (A): CB 20.652 20.652 20.919 -0.267 RESID 91 (A): H 7.788 7.788 7.347 0.441 RESID 92 (W): N 120.760 120.760 118.916 1.844 RESID 92 (W): HA 5.140 5.140 5.141 -0.001 RESID 92 (W): C 175.960 175.960 176.131 -0.171 RESID 92 (W): CA 56.851 56.851 56.325 0.526 RESID 92 (W): CB 32.673 32.673 31.300 1.373 RESID 92 (W): H 8.235 8.235 8.356 -0.121 RESID 93 (E): N 124.341 124.341 123.865 0.476 RESID 93 (E): HA 4.861 4.861 4.774 0.087 RESID 93 (E): C 175.515 175.515 175.137 0.378 RESID 93 (E): CA 54.779 54.779 54.290 0.489 RESID 93 (E): CB 33.192 33.192 33.789 -0.597 RESID 93 (E): H 9.264 9.264 8.920 0.344 RESID 94 (E): N 126.987 126.987 127.214 -0.227 RESID 94 (E): HA 5.197 5.197 4.677 0.520 RESID 94 (E): C 177.604 177.604 176.090 1.514 RESID 94 (E): CA 56.604 56.604 56.787 -0.183 RESID 94 (E): CB 30.078 30.078 30.104 -0.026 RESID 94 (E): H 9.123 9.123 9.018 0.105 RESID 95 (V): N 122.004 122.004 127.232 -5.228 RESID 95 (V): HA 4.692 4.692 4.328 0.364 RESID 95 (V): C 175.719 175.719 173.965 1.754 RESID 95 (V): CA 61.335 61.335 61.101 0.234 RESID 95 (V): CB 33.265 33.265 33.608 -0.344 RESID 95 (V): H 9.099 9.099 9.050 0.049 RESID 96 (G): N 107.961 107.961 106.554 1.407 RESID 96 (G): C 171.052 171.052 171.432 -0.380 RESID 96 (G): CA 46.112 46.112 45.272 0.840 RESID 96 (G): H 7.754 7.754 7.473 0.281 RESID 97 (R): N 117.467 117.467 123.581 -6.114 RESID 97 (R): HA 5.677 5.677 5.510 0.167 RESID 97 (R): C 174.403 174.403 174.929 -0.526 RESID 97 (R): CA 55.626 55.626 54.435 1.191 RESID 97 (R): CB 34.313 34.313 33.017 1.296 RESID 97 (R): H 8.489 8.489 8.443 0.046 RESID 98 (L): N 122.922 122.922 125.711 -2.789 RESID 98 (L): HA 4.925 4.925 4.952 -0.027 RESID 98 (L): C 174.871 174.871 175.115 -0.244 RESID 98 (L): CA 53.971 53.971 54.141 -0.170 RESID 98 (L): CB 46.542 46.542 45.005 1.537 RESID 98 (L): H 9.504 9.504 9.319 0.185 RESID 99 (F): N 124.212 124.212 124.146 0.066 RESID 99 (F): HA 5.648 5.648 5.407 0.241 RESID 99 (F): CA 55.751 55.751 56.737 -0.986 RESID 99 (F): CB 41.232 41.232 42.585 -1.353 RESID 99 (F): H 9.146 9.146 8.800 0.346 RESID 100 (G): N 116.438 116.438 112.630 3.808 RESID 100 (G): C 173.343 173.343 172.353 0.990 RESID 100 (G): CA 43.436 43.436 44.066 -0.630 RESID 100 (G): H 8.464 8.464 7.413 1.051 RESID 101 (S): N 112.597 112.597 117.606 -5.009 RESID 101 (S): HA 4.616 4.616 4.610 0.006 RESID 101 (S): C 175.075 175.075 174.388 0.687 RESID 101 (S): CA 58.288 58.288 57.732 0.556 RESID 101 (S): CB 64.305 64.305 63.038 1.267 RESID 101 (S): H 8.366 8.366 8.226 0.140 RESID 102 (R): N 119.662 119.662 126.965 -7.303 RESID 102 (R): HA 4.931 4.931 4.813 0.118 RESID 102 (R): CA 52.820 52.820 52.307 0.513 RESID 102 (R): CB 31.442 31.442 29.437 2.005 RESID 102 (R): H 7.767 7.767 8.167 -0.400 RESID 103 (P): HA 4.551 4.551 4.545 0.006 RESID 103 (P): C 177.345 177.345 177.371 -0.026 RESID 103 (P): CA 62.076 62.076 62.303 -0.227 RESID 103 (P): CB 32.868 32.868 32.593 0.275 RESID 104 (R): N 121.205 121.205 123.514 -2.309 RESID 104 (R): HA 3.932 3.932 3.945 -0.013 RESID 104 (R): C 177.368 177.368 178.093 -0.725 RESID 104 (R): CA 60.911 60.911 59.595 1.316 RESID 104 (R): CB 30.164 30.164 30.010 0.154 RESID 104 (R): H 8.986 8.986 8.858 0.128 RESID 105 (A): N 119.508 119.508 120.633 -1.125 RESID 105 (A): HA 4.109 4.109 4.182 -0.073 RESID 105 (A): C 181.065 181.065 179.610 1.455 RESID 105 (A): CA 55.745 55.745 54.721 1.024 RESID 105 (A): CB 18.296 18.296 17.981 0.315 RESID 105 (A): H 9.033 9.033 8.510 0.523 RESID 106 (E): N 117.537 117.537 119.478 -1.941 RESID 106 (E): HA 4.129 4.129 4.109 0.020 RESID 106 (E): C 178.041 178.041 178.353 -0.312 RESID 106 (E): CA 58.793 58.793 58.510 0.283 RESID 106 (E): CB 30.234 30.234 29.938 0.296 RESID 106 (E): H 7.201 7.201 7.810 -0.609 RESID 107 (F): N 120.721 120.721 121.659 -0.938 RESID 107 (F): HA 4.184 4.184 4.111 0.073 RESID 107 (F): C 177.235 177.235 177.346 -0.111 RESID 107 (F): CA 61.743 61.743 62.120 -0.377 RESID 107 (F): CB 40.083 40.083 39.284 0.799 RESID 107 (F): H 8.555 8.555 8.675 -0.120 RESID 108 (L): N 117.219 117.219 117.945 -0.726 RESID 108 (L): HA 3.831 3.831 3.946 -0.115 RESID 108 (L): C 178.406 178.406 178.754 -0.348 RESID 108 (L): CA 58.484 58.484 57.480 1.004 RESID 108 (L): CB 42.152 42.152 41.550 0.602 RESID 108 (L): H 8.364 8.364 8.776 -0.412 RESID 109 (K): N 118.680 118.680 120.987 -2.307 RESID 109 (K): HA 3.901 3.901 3.870 0.031 RESID 109 (K): C 179.696 179.696 178.809 0.887 RESID 109 (K): CA 60.182 60.182 60.027 0.155 RESID 109 (K): CB 32.266 32.266 32.138 0.128 RESID 109 (K): H 7.330 7.330 7.754 -0.424 RESID 110 (E): N 119.802 119.802 119.529 0.273 RESID 110 (E): HA 3.961 3.961 4.072 -0.111 RESID 110 (E): C 179.903 179.903 178.649 1.254 RESID 110 (E): CA 59.124 59.124 58.453 0.671 RESID 110 (E): CB 28.772 28.772 29.236 -0.464 RESID 110 (E): H 8.077 8.077 7.968 0.109 RESID 111 (L): N 120.129 120.129 121.532 -1.403 RESID 111 (L): HA 3.532 3.532 3.591 -0.059 RESID 111 (L): C 179.792 179.792 178.805 0.987 RESID 111 (L): CA 57.434 57.434 57.873 -0.439 RESID 111 (L): CB 42.728 42.728 41.130 1.598 RESID 111 (L): H 8.341 8.341 8.268 0.073 RESID 112 (R): N 118.350 118.350 118.400 -0.050 RESID 112 (R): HA 3.896 3.896 4.048 -0.152 RESID 112 (R): C 179.446 179.446 179.678 -0.232 RESID 112 (R): CA 60.323 60.323 58.747 1.576 RESID 112 (R): CB 29.878 29.878 29.596 0.282 RESID 112 (R): H 8.166 8.166 8.388 -0.222 RESID 113 (Q): N 118.358 118.358 119.838 -1.480 RESID 113 (Q): HA 4.093 4.093 4.017 0.076 RESID 113 (Q): C 179.137 179.137 178.139 0.998 RESID 113 (Q): CA 58.831 58.831 59.337 -0.506 RESID 113 (Q): CB 28.470 28.470 28.786 -0.316 RESID 113 (Q): H 7.842 7.842 7.733 0.109 RESID 114 (V): N 120.174 120.174 120.346 -0.172 RESID 114 (V): HA 3.651 3.651 3.643 0.008 RESID 114 (V): C 177.853 177.853 177.981 -0.128 RESID 114 (V): CA 66.063 66.063 66.549 -0.485 RESID 114 (V): CB 31.239 31.239 30.777 0.462 RESID 114 (V): H 7.947 7.947 8.734 -0.787 RESID 115 (C): N 117.549 117.549 115.299 2.250 RESID 115 (C): HA 4.080 4.080 4.385 -0.305 RESID 115 (C): C 177.204 177.204 176.099 1.105 RESID 115 (C): CA 63.574 63.574 61.007 2.567 RESID 115 (C): CB 26.757 26.757 26.315 0.442 RESID 115 (C): H 7.801 7.801 8.097 -0.296 RESID 116 (V): N 119.053 119.053 121.006 -1.953 RESID 116 (V): HA 3.853 3.853 3.782 0.071 RESID 116 (V): C 178.840 178.840 177.997 0.843 RESID 116 (V): CA 65.442 65.442 65.315 0.127 RESID 116 (V): CB 31.908 31.908 31.982 -0.073 RESID 116 (V): H 7.465 7.465 7.344 0.121 RESID 117 (K): N 121.003 121.003 120.469 0.534 RESID 117 (K): HA 4.176 4.176 3.996 0.180 RESID 117 (K): C 178.689 178.689 179.577 -0.888 RESID 117 (K): CA 58.555 58.555 59.740 -1.185 RESID 117 (K): CB 32.718 32.718 32.140 0.578 RESID 117 (K): H 7.915 7.915 8.618 -0.703 RESID 118 (G): N 106.132 106.132 104.733 1.399 RESID 118 (G): C 174.909 174.909 175.430 -0.521 RESID 118 (G): CA 45.964 45.964 46.155 -0.191 RESID 118 (G): H 8.472 8.472 8.242 0.230 RESID 119 (G): N 107.977 107.977 109.492 -1.515 RESID 119 (G): C 174.631 174.631 173.406 1.225 RESID 119 (G): CA 45.966 45.966 44.993 0.973 RESID 119 (G): H 7.791 7.791 7.705 0.086 RESID 120 (A): N 123.981 123.981 123.498 0.483 RESID 120 (A): HA 4.413 4.413 4.612 -0.199 RESID 120 (A): C 178.143 178.143 176.221 1.922 RESID 120 (A): CA 52.816 52.816 52.059 0.757 RESID 120 (A): CB 19.102 19.102 19.685 -0.583 RESID 120 (A): H 8.171 8.171 8.217 -0.046 RESID 121 (C): N 117.342 117.342 122.943 -5.601 RESID 121 (C): HA 4.510 4.510 4.485 0.025 RESID 121 (C): C 175.318 175.318 175.865 -0.547 RESID 121 (C): CA 58.974 58.974 56.848 2.126 RESID 121 (C): CB 28.109 28.109 25.623 2.486 RESID 121 (C): H 8.200 8.200 8.916 -0.716 RESID 122 (G): N 110.351 110.351 110.411 -0.060 RESID 122 (G): C 174.299 174.299 173.120 1.179 RESID 122 (G): CA 45.525 45.525 45.328 0.198 RESID 122 (G): H 8.367 8.367 7.942 0.425 RESID 123 (E): N 120.589 120.589 119.585 1.004 RESID 123 (E): HA 4.307 4.307 3.892 0.415 RESID 123 (E): C 177.296 177.296 177.602 -0.306 RESID 123 (E): CA 56.830 56.830 56.906 -0.076 RESID 123 (E): CB 30.461 30.461 29.730 0.731 RESID 123 (E): H 8.280 8.280 7.727 0.553 RESID 124 (G): N 109.521 109.521 111.702 -2.181 RESID 124 (G): C 174.189 174.189 175.300 -1.111 RESID 124 (G): CA 45.540 45.540 45.141 0.399 RESID 124 (G): H 8.465 8.465 8.634 -0.169 RESID 125 (H): N 118.418 118.418 118.357 0.061 RESID 125 (H): CA 55.971 55.971 57.197 -1.226 RESID 125 (H): CB 30.073 30.073 29.449 0.624 RESID 125 (H): H 8.244 8.244 8.730 -0.486 N HA C CA CB H RESID 3 (L): ----- -0.236 0.276 1.302 -1.762 ----- RESID 4 (R): 3.214 -0.202 -0.784 0.248 1.567 0.134 RESID 5 (W): -3.304 -0.454 0.341 -0.849 0.305 -0.194 RESID 6 (Y): 1.236 -0.057 ----- 1.101 0.584 -0.420 RESID 7 (P): ----- 0.258 0.514 -0.149 0.267 ----- RESID 8 (Y): -1.660 -0.030 ----- -0.350 0.785 0.295 RESID 9 (P): ----- -0.105 1.632 0.452 -0.599 ----- RESID 10 (E): -0.220 0.011 -0.020 -0.008 1.154 -1.338 RESID 11 (A): -0.774 -0.317 -0.838 -0.808 0.741 -0.156 RESID 12 (L): -3.243 -0.146 0.341 0.593 -0.470 -0.191 RESID 13 (A): -2.544 0.037 1.955 0.148 -0.097 -0.394 RESID 14 (L): 0.274 0.354 0.638 0.062 2.126 -0.386 RESID 15 (A): 1.938 -0.082 0.944 1.073 1.242 0.384 RESID 16 (Q): -3.656 -0.135 0.242 0.715 0.304 0.295 RESID 17 (A): -0.366 -0.228 0.620 0.545 -0.713 -0.643 RESID 18 (H): -2.338 0.171 -0.313 0.099 0.023 0.033 RESID 19 (G): 2.810 ----- 0.548 1.681 ----- -0.224 RESID 20 (R): -0.660 0.159 -1.216 0.300 2.249 0.171 RESID 21 (M): -2.399 0.206 0.645 0.922 0.282 -1.397 RESID 22 (V): -0.857 0.676 1.789 -1.224 2.773 -0.125 RESID 23 (M): -2.589 -0.220 -0.455 0.053 2.737 -0.200 RESID 24 (V): -0.077 0.313 0.181 -0.775 1.016 0.671 RESID 25 (Y): -0.791 -0.037 -0.325 -2.237 -0.607 -0.045 RESID 26 (F): -0.981 0.284 -0.532 0.367 0.065 0.270 RESID 27 (H): -1.161 -0.134 -0.639 -0.163 1.998 -0.565 RESID 28 (S): -2.298 -0.759 2.492 0.932 -0.309 -0.824 RESID 29 (E): 6.681 -0.134 0.357 1.175 0.358 0.237 RESID 30 (H): -2.843 -0.047 -1.792 -1.185 -0.206 0.607 RESID 31 (C): 4.298 0.096 0.957 0.782 3.209 -0.338 RESID 32 (P): ----- 0.019 1.507 -0.783 0.004 ----- RESID 33 (Y): 8.818 -0.046 1.574 0.811 0.276 -0.048 RESID 34 (C): 7.699 0.159 0.280 2.063 1.745 0.822 RESID 35 (Q): -0.260 0.181 ----- 0.268 0.030 -0.495 RESID 36 (Q): ----- 0.039 0.459 0.972 0.160 ----- RESID 37 (M): -2.641 0.364 1.617 -2.106 -2.763 -0.431 RESID 38 (N): 4.175 -0.092 -0.468 -0.063 -0.374 0.333 RESID 39 (T): -2.616 -0.010 0.394 -0.151 0.953 0.509 RESID 40 (F): -1.981 0.357 -1.266 -1.543 2.206 0.631 RESID 41 (V): -1.396 0.560 -1.089 -0.117 2.283 0.037 RESID 42 (L): -0.811 -0.019 -2.586 0.604 -1.598 0.411 RESID 43 (S): -8.164 0.044 0.885 -1.363 1.407 -0.693 RESID 44 (D): 2.673 0.188 0.182 -0.827 1.718 0.070 RESID 45 (P): ----- 0.102 0.253 0.230 0.555 ----- RESID 46 (G): 2.104 ----- 0.347 0.318 ----- -0.499 RESID 47 (V): 2.086 -0.052 -0.331 0.604 1.335 0.167 RESID 48 (S): -1.547 -0.015 0.328 0.803 0.246 0.362 RESID 49 (R): -2.446 -0.152 0.717 0.428 0.322 0.378 RESID 50 (L): 2.594 0.290 0.468 0.565 0.143 -0.355 RESID 51 (L): 0.170 0.285 -0.062 1.358 1.791 1.039 RESID 52 (E): -2.902 0.235 0.156 -0.132 0.777 0.161 RESID 53 (A): -0.691 0.234 1.895 0.226 0.893 0.050 RESID 54 (R): -1.172 0.160 0.948 -0.464 2.141 -0.111 RESID 55 (F): -3.673 0.125 ----- -0.083 0.397 0.302 RESID 56 (V): -1.947 0.007 0.182 1.293 1.976 -0.635 RESID 57 (V): -3.583 0.638 -0.147 -0.352 1.381 1.232 RESID 58 (A): -3.672 0.160 -1.100 -1.054 1.257 -0.184 RESID 59 (S): -4.157 -0.335 -0.215 -1.364 0.660 -0.627 RESID 60 (V): 2.182 -0.266 -1.808 0.603 1.094 -0.330 RESID 61 (S): -4.055 0.254 2.855 -2.144 -0.439 -0.028 RESID 62 (V): -2.745 0.358 -1.828 -1.802 -0.809 0.296 RESID 63 (D): 2.859 0.151 -0.457 -0.933 -0.317 -0.187 RESID 64 (T): -2.876 0.098 -0.732 -0.640 -0.193 -0.030 RESID 65 (P): ----- 0.188 1.763 -0.277 0.513 ----- RESID 66 (E): 0.196 0.072 0.836 0.163 1.053 0.412 RESID 67 (G): 2.979 ----- 0.231 0.697 ----- 0.515 RESID 68 (Q): -0.262 0.063 0.823 -0.169 -1.018 -0.039 RESID 69 (E): 0.798 0.031 0.262 0.566 -0.410 -0.627 RESID 70 (L): -0.385 -0.017 -0.214 0.698 1.780 0.003 RESID 71 (A): 0.213 -0.158 0.578 -0.167 -1.141 -0.038 RESID 72 (R): 0.866 0.094 2.443 0.864 0.531 0.104 RESID 73 (R): 2.287 -0.096 0.933 1.167 0.150 0.414 RESID 74 (Y): -1.542 -0.114 -0.894 0.989 0.022 0.199 RESID 75 (R): 5.163 -0.031 1.099 -0.417 -1.161 0.123 RESID 76 (V): 1.571 -0.391 3.077 1.827 -0.923 0.383 RESID 77 (P): ----- 0.038 -0.235 0.310 -0.698 ----- RESID 78 (G): 1.794 ----- -1.339 -1.015 ----- -1.478 RESID 79 (T): -2.550 0.058 ----- -0.532 1.664 0.867 RESID 80 (P): ----- 0.607 1.181 0.661 2.420 ----- RESID 81 (T): 2.708 0.353 -0.891 1.665 -0.328 0.450 RESID 82 (F): 0.894 0.345 0.551 -0.395 0.126 0.021 RESID 83 (V): 1.156 0.015 -0.471 0.777 1.385 0.177 RESID 84 (F): -1.285 0.433 0.431 0.514 1.930 -0.413 RESID 85 (L): -0.369 0.186 0.292 -0.208 3.352 0.169 RESID 86 (V): -4.537 0.551 ----- -1.176 2.005 0.107 RESID 87 (P): ----- -1.001 1.249 0.579 -0.209 ----- RESID 88 (K): 1.812 -0.228 -0.501 -0.109 0.081 -0.672 RESID 89 (A): 4.632 -0.022 -0.993 0.610 0.205 0.065 RESID 90 (G): 3.065 ----- -0.207 0.888 ----- 0.005 RESID 91 (A): 3.969 0.076 1.486 0.009 -0.267 0.441 RESID 92 (W): 1.844 -0.001 -0.171 0.526 1.373 -0.121 RESID 93 (E): 0.476 0.087 0.378 0.489 -0.597 0.344 RESID 94 (E): -0.227 0.520 1.514 -0.183 -0.026 0.105 RESID 95 (V): -5.228 0.364 1.754 0.234 -0.344 0.049 RESID 96 (G): 1.407 ----- -0.380 0.840 ----- 0.281 RESID 97 (R): -6.114 0.167 -0.526 1.191 1.296 0.046 RESID 98 (L): -2.789 -0.027 -0.244 -0.170 1.537 0.185 RESID 99 (F): 0.066 0.241 ----- -0.986 -1.353 0.346 RESID 100 (G): 3.808 ----- 0.990 -0.630 ----- 1.051 RESID 101 (S): -5.009 0.006 0.687 0.556 1.267 0.140 RESID 102 (R): -7.303 0.118 ----- 0.513 2.005 -0.400 RESID 103 (P): ----- 0.006 -0.026 -0.227 0.275 ----- RESID 104 (R): -2.309 -0.013 -0.725 1.316 0.154 0.128 RESID 105 (A): -1.125 -0.073 1.455 1.024 0.315 0.523 RESID 106 (E): -1.941 0.020 -0.312 0.283 0.296 -0.609 RESID 107 (F): -0.938 0.073 -0.111 -0.377 0.799 -0.120 RESID 108 (L): -0.726 -0.115 -0.348 1.004 0.602 -0.412 RESID 109 (K): -2.307 0.031 0.887 0.155 0.128 -0.424 RESID 110 (E): 0.273 -0.111 1.254 0.671 -0.464 0.109 RESID 111 (L): -1.403 -0.059 0.987 -0.439 1.598 0.073 RESID 112 (R): -0.050 -0.152 -0.232 1.576 0.282 -0.222 RESID 113 (Q): -1.480 0.076 0.998 -0.506 -0.316 0.109 RESID 114 (V): -0.172 0.008 -0.128 -0.485 0.462 -0.787 RESID 115 (C): 2.250 -0.305 1.105 2.567 0.442 -0.296 RESID 116 (V): -1.953 0.071 0.843 0.127 -0.073 0.121 RESID 117 (K): 0.534 0.180 -0.888 -1.185 0.578 -0.703 RESID 118 (G): 1.399 ----- -0.521 -0.191 ----- 0.230 RESID 119 (G): -1.515 ----- 1.225 0.973 ----- 0.086 RESID 120 (A): 0.483 -0.199 1.922 0.757 -0.583 -0.046 RESID 121 (C): -5.601 0.025 -0.547 2.126 2.486 -0.716 RESID 122 (G): -0.060 ----- 1.179 0.198 ----- 0.425 RESID 123 (E): 1.004 0.415 -0.306 -0.076 0.731 0.553 RESID 124 (G): -2.181 ----- -1.111 0.399 ----- -0.169 RESID 125 (H): 0.061 ----- ----- -1.226 0.624 -0.486 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 112 Average Difference: 0.392 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 134 Average Difference: -0.083 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 114 Average Difference: -0.286 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 124 Average Difference: -0.143 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 113 Average Difference: -0.556 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 112 Average Difference: 0.014 +/- 0.473 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.616 -0.566 RESID 2 (S): CA 57.351 57.351 58.095 -0.744 RESID 2 (S): CB 63.259 63.259 63.920 -0.661 RESID 3 (L): HA 4.302 4.302 4.291 0.011 RESID 3 (L): C 175.706 175.706 176.322 -0.616 RESID 3 (L): CA 55.286 55.286 55.172 0.114 RESID 3 (L): CB 42.920 42.920 42.740 0.180 RESID 4 (R): N 127.222 127.222 126.109 1.113 RESID 4 (R): HA 4.318 4.318 4.351 -0.033 RESID 4 (R): C 173.862 173.862 174.574 -0.712 RESID 4 (R): CA 54.980 54.980 54.844 0.136 RESID 4 (R): CB 31.326 31.326 29.583 1.743 RESID 4 (R): H 8.502 8.502 8.781 -0.279 RESID 5 (W): N 123.052 123.052 126.109 -3.057 RESID 5 (W): HA 5.000 5.000 5.144 -0.144 RESID 5 (W): C 176.309 176.309 175.972 0.337 RESID 5 (W): CA 54.681 54.681 55.682 -1.001 RESID 5 (W): CB 30.890 30.890 30.015 0.875 RESID 5 (W): H 8.184 8.184 8.232 -0.048 RESID 6 (Y): N 120.957 120.957 122.254 -1.297 RESID 6 (Y): HA 4.979 4.979 5.050 -0.071 RESID 6 (Y): CA 57.184 57.184 55.712 1.472 RESID 6 (Y): CB 41.337 41.337 41.493 -0.156 RESID 6 (Y): H 8.818 8.818 9.194 -0.376 RESID 7 (P): HA 4.910 4.910 4.745 0.165 RESID 7 (P): C 177.869 177.869 177.638 0.231 RESID 7 (P): CA 62.578 62.578 62.703 -0.125 RESID 7 (P): CB 32.945 32.945 32.645 0.300 RESID 8 (Y): N 122.256 122.256 123.602 -1.346 RESID 8 (Y): HA 4.043 4.043 4.014 0.029 RESID 8 (Y): CA 64.075 64.075 64.407 -0.332 RESID 8 (Y): CB 36.854 36.854 36.119 0.735 RESID 8 (Y): H 9.408 9.408 9.146 0.262 RESID 9 (P): HA 4.042 4.042 4.120 -0.078 RESID 9 (P): C 180.472 180.472 178.995 1.477 RESID 9 (P): CA 66.386 66.386 66.027 0.359 RESID 9 (P): CB 30.526 30.526 31.268 -0.742 RESID 10 (E): N 118.047 118.047 118.358 -0.311 RESID 10 (E): HA 4.054 4.054 4.072 -0.018 RESID 10 (E): C 178.293 178.293 178.177 0.116 RESID 10 (E): CA 59.030 59.030 58.904 0.126 RESID 10 (E): CB 30.309 30.309 29.376 0.933 RESID 10 (E): H 7.093 7.093 7.841 -0.748 RESID 11 (A): N 121.740 121.740 123.377 -1.637 RESID 11 (A): HA 3.621 3.621 4.035 -0.414 RESID 11 (A): C 178.890 178.890 179.334 -0.444 RESID 11 (A): CA 54.519 54.519 55.534 -1.015 RESID 11 (A): CB 19.045 19.045 18.429 0.616 RESID 11 (A): H 8.447 8.447 8.714 -0.267 RESID 12 (L): N 115.622 115.622 118.205 -2.583 RESID 12 (L): HA 3.451 3.451 3.579 -0.128 RESID 12 (L): C 179.331 179.331 179.257 0.074 RESID 12 (L): CA 58.523 58.523 57.168 1.355 RESID 12 (L): CB 40.445 40.445 40.069 0.376 RESID 12 (L): H 7.354 7.354 7.675 -0.321 RESID 13 (A): N 120.240 120.240 122.355 -2.115 RESID 13 (A): HA 4.175 4.175 4.142 0.033 RESID 13 (A): C 181.630 181.630 179.790 1.840 RESID 13 (A): CA 55.325 55.325 55.034 0.291 RESID 13 (A): CB 18.155 18.155 18.275 -0.120 RESID 13 (A): H 7.201 7.201 7.563 -0.362 RESID 14 (L): N 120.757 120.757 121.069 -0.312 RESID 14 (L): HA 4.087 4.087 4.102 -0.015 RESID 14 (L): C 179.635 179.635 178.947 0.688 RESID 14 (L): CA 57.688 57.688 57.949 -0.261 RESID 14 (L): CB 42.792 42.792 41.723 1.069 RESID 14 (L): H 8.202 8.202 8.185 0.017 RESID 15 (A): N 121.483 121.483 119.933 1.550 RESID 15 (A): HA 3.874 3.874 3.996 -0.122 RESID 15 (A): C 180.839 180.839 179.872 0.967 RESID 15 (A): CA 56.248 56.248 55.489 0.759 RESID 15 (A): CB 19.636 19.636 18.210 1.426 RESID 15 (A): H 8.594 8.594 8.208 0.386 RESID 16 (Q): N 117.131 117.131 120.306 -3.175 RESID 16 (Q): HA 3.969 3.969 4.182 -0.213 RESID 16 (Q): C 178.701 178.701 178.497 0.204 RESID 16 (Q): CA 59.153 59.153 58.884 0.269 RESID 16 (Q): CB 28.879 28.879 28.624 0.255 RESID 16 (Q): H 8.609 8.609 8.116 0.493 RESID 17 (A): N 120.088 120.088 120.874 -0.786 RESID 17 (A): HA 4.119 4.119 4.166 -0.047 RESID 17 (A): C 179.305 179.305 178.412 0.893 RESID 17 (A): CA 54.619 54.619 53.996 0.623 RESID 17 (A): CB 18.263 18.263 18.742 -0.479 RESID 17 (A): H 7.635 7.635 8.264 -0.629 RESID 18 (H): N 111.636 111.636 113.395 -1.759 RESID 18 (H): HA 4.812 4.812 4.713 0.099 RESID 18 (H): C 175.021 175.021 175.374 -0.353 RESID 18 (H): CA 55.537 55.537 55.736 -0.200 RESID 18 (H): CB 31.211 31.211 31.035 0.176 RESID 18 (H): H 7.728 7.728 7.734 -0.006 RESID 19 (G): N 111.899 111.899 108.901 2.998 RESID 19 (G): C 175.071 175.071 174.364 0.707 RESID 19 (G): CA 47.655 47.655 45.898 1.757 RESID 19 (G): H 7.886 7.886 7.891 -0.005 RESID 20 (R): N 118.442 118.442 118.898 -0.456 RESID 20 (R): HA 4.611 4.611 4.527 0.084 RESID 20 (R): C 174.586 174.586 175.285 -0.699 RESID 20 (R): CA 54.512 54.512 53.884 0.628 RESID 20 (R): CB 34.275 34.275 32.540 1.735 RESID 20 (R): H 8.239 8.239 8.147 0.092 RESID 21 (M): N 115.457 115.457 117.749 -2.292 RESID 21 (M): HA 4.870 4.870 4.620 0.250 RESID 21 (M): C 175.707 175.707 175.142 0.565 RESID 21 (M): CA 56.111 56.111 55.306 0.805 RESID 21 (M): CB 35.717 35.717 34.736 0.981 RESID 21 (M): H 7.193 7.193 8.735 -1.542 RESID 22 (V): N 119.607 119.607 120.210 -0.603 RESID 22 (V): HA 5.310 5.310 4.737 0.573 RESID 22 (V): C 176.506 176.506 174.794 1.712 RESID 22 (V): CA 60.429 60.429 61.463 -1.034 RESID 22 (V): CB 35.658 35.658 32.873 2.785 RESID 22 (V): H 9.034 9.034 9.229 -0.195 RESID 23 (M): N 126.309 126.309 128.435 -2.126 RESID 23 (M): HA 4.878 4.878 5.161 -0.283 RESID 23 (M): C 173.960 173.960 174.482 -0.522 RESID 23 (M): CA 54.184 54.184 54.246 -0.062 RESID 23 (M): CB 36.920 36.920 34.632 2.288 RESID 23 (M): H 8.704 8.704 8.973 -0.269 RESID 24 (V): N 128.959 128.959 129.030 -0.071 RESID 24 (V): HA 4.338 4.338 3.966 0.372 RESID 24 (V): C 174.245 174.245 174.035 0.210 RESID 24 (V): CA 61.753 61.753 61.791 -0.038 RESID 24 (V): CB 31.821 31.821 31.500 0.321 RESID 24 (V): H 9.908 9.908 9.236 0.672 RESID 25 (Y): N 129.726 129.726 130.678 -0.952 RESID 25 (Y): HA 5.227 5.227 4.928 0.299 RESID 25 (Y): C 173.393 173.393 173.702 -0.309 RESID 25 (Y): CA 53.083 53.083 56.110 -3.027 RESID 25 (Y): CB 39.518 39.518 39.233 0.285 RESID 25 (Y): H 9.031 9.031 8.749 0.282 RESID 26 (F): N 126.719 126.719 127.532 -0.813 RESID 26 (F): HA 5.095 5.095 4.386 0.709 RESID 26 (F): C 174.151 174.151 174.273 -0.122 RESID 26 (F): CA 57.438 57.438 57.505 -0.067 RESID 26 (F): CB 39.624 39.624 39.275 0.349 RESID 26 (F): H 9.162 9.162 8.574 0.588 RESID 27 (H): N 118.311 118.311 119.361 -1.050 RESID 27 (H): HA 5.162 5.162 5.255 -0.093 RESID 27 (H): C 173.044 173.044 174.916 -1.872 RESID 27 (H): CA 53.460 53.460 53.275 0.185 RESID 27 (H): CB 35.088 35.088 31.889 3.199 RESID 27 (H): H 8.168 8.168 8.447 -0.279 RESID 28 (S): N 112.150 112.150 118.743 -6.593 RESID 28 (S): HA 4.790 4.790 4.331 0.459 RESID 28 (S): C 176.815 176.815 175.772 1.043 RESID 28 (S): CA 56.260 56.260 58.675 -2.415 RESID 28 (S): CB 65.470 65.470 64.037 1.433 RESID 28 (S): H 7.545 7.545 8.624 -1.079 RESID 29 (E): N 130.603 130.603 120.444 10.159 RESID 29 (E): HA 4.100 4.100 4.086 0.014 RESID 29 (E): C 176.980 176.980 176.208 0.772 RESID 29 (E): CA 58.670 58.670 58.805 -0.135 RESID 29 (E): CB 29.639 29.639 29.089 0.550 RESID 29 (E): H 9.681 9.681 8.841 0.840 RESID 30 (H): N 114.752 114.752 116.250 -1.498 RESID 30 (H): HA 4.694 4.694 4.697 -0.003 RESID 30 (H): C 173.679 173.679 175.490 -1.811 RESID 30 (H): CA 54.393 54.393 55.988 -1.595 RESID 30 (H): CB 29.372 29.372 30.634 -1.262 RESID 30 (H): H 8.226 8.226 7.813 0.413 RESID 31 (C): N 124.685 124.685 119.306 5.379 RESID 31 (C): HA 4.946 4.946 4.345 0.601 RESID 31 (C): C 175.771 175.771 174.211 1.560 RESID 31 (C): CA 56.116 56.116 57.895 -1.779 RESID 31 (C): CB 31.415 31.415 26.043 5.372 RESID 31 (C): H 7.091 7.091 8.177 -1.086 RESID 32 (P): HA 4.334 4.334 4.329 0.005 RESID 32 (P): C 179.352 179.352 178.287 1.065 RESID 32 (P): CA 64.193 64.193 64.917 -0.724 RESID 32 (P): CB 32.072 32.072 32.075 -0.003 RESID 33 (Y): N 125.092 125.092 120.927 4.165 RESID 33 (Y): HA 4.495 4.495 4.301 0.194 RESID 33 (Y): C 179.457 179.457 177.244 2.213 RESID 33 (Y): CA 60.880 60.880 61.217 -0.337 RESID 33 (Y): CB 38.345 38.345 38.447 -0.102 RESID 33 (Y): H 8.621 8.621 8.555 0.066 RESID 34 (C): N 127.272 127.272 114.102 13.170 RESID 34 (C): HA 4.335 4.335 4.428 -0.093 RESID 34 (C): C 176.672 176.672 176.080 0.592 RESID 34 (C): CA 64.159 64.159 58.709 5.450 RESID 34 (C): CB 28.877 28.877 28.239 0.638 RESID 34 (C): H 9.440 9.440 8.256 1.184 RESID 35 (Q): N 118.373 118.373 121.409 -3.036 RESID 35 (Q): HA 4.059 4.059 3.902 0.157 RESID 35 (Q): CA 59.374 59.374 58.639 0.735 RESID 35 (Q): CB 27.576 27.576 27.510 0.066 RESID 35 (Q): H 7.866 7.866 7.999 -0.133 RESID 36 (Q): HA 4.246 4.246 4.212 0.034 RESID 36 (Q): C 178.881 178.881 178.279 0.602 RESID 36 (Q): CA 59.626 59.626 58.673 0.953 RESID 36 (Q): CB 28.605 28.605 28.188 0.417 RESID 37 (M): N 117.759 117.759 118.357 -0.598 RESID 37 (M): HA 4.488 4.488 4.108 0.380 RESID 37 (M): C 179.838 179.838 178.334 1.504 RESID 37 (M): CA 57.229 57.229 58.148 -0.919 RESID 37 (M): CB 29.983 29.983 31.739 -1.756 RESID 37 (M): H 8.125 8.125 7.613 0.512 RESID 38 (N): N 122.249 122.249 118.480 3.769 RESID 38 (N): HA 4.362 4.362 4.410 -0.048 RESID 38 (N): C 177.355 177.355 177.807 -0.452 RESID 38 (N): CA 56.435 56.435 56.747 -0.312 RESID 38 (N): CB 37.512 37.512 38.613 -1.101 RESID 38 (N): H 9.245 9.245 8.613 0.632 RESID 39 (T): N 113.554 113.554 115.251 -1.697 RESID 39 (T): HA 3.853 3.853 3.898 -0.045 RESID 39 (T): C 176.277 176.277 175.486 0.791 RESID 39 (T): CA 65.843 65.843 65.764 0.079 RESID 39 (T): CB 69.595 69.595 68.811 0.784 RESID 39 (T): H 8.034 8.034 8.039 -0.005 RESID 40 (F): N 116.394 116.394 117.776 -1.382 RESID 40 (F): HA 4.820 4.820 4.458 0.362 RESID 40 (F): C 176.255 176.255 177.289 -1.034 RESID 40 (F): CA 59.715 59.715 60.727 -1.012 RESID 40 (F): CB 40.885 40.885 39.299 1.586 RESID 40 (F): H 8.309 8.309 8.087 0.222 RESID 41 (V): N 117.246 117.246 118.819 -1.573 RESID 41 (V): HA 4.306 4.306 3.731 0.575 RESID 41 (V): C 176.704 176.704 177.668 -0.964 RESID 41 (V): CA 65.839 65.839 65.897 -0.058 RESID 41 (V): CB 33.639 33.639 31.467 2.172 RESID 41 (V): H 7.678 7.678 7.565 0.113 RESID 42 (L): N 117.179 117.179 117.988 -0.809 RESID 42 (L): HA 3.948 3.948 3.957 -0.009 RESID 42 (L): C 175.837 175.837 178.532 -2.695 RESID 42 (L): CA 57.296 57.296 56.778 0.518 RESID 42 (L): CB 41.115 41.115 42.366 -1.251 RESID 42 (L): H 8.882 8.882 8.391 0.491 RESID 43 (S): N 105.494 105.494 114.315 -8.821 RESID 43 (S): HA 4.408 4.408 4.362 0.046 RESID 43 (S): C 175.397 175.397 174.407 0.990 RESID 43 (S): CA 57.144 57.144 58.709 -1.565 RESID 43 (S): CB 64.117 64.117 62.626 1.491 RESID 43 (S): H 6.785 6.785 7.498 -0.713 RESID 44 (D): N 126.617 126.617 124.667 1.950 RESID 44 (D): HA 4.811 4.811 4.540 0.271 RESID 44 (D): C 175.644 175.644 175.864 -0.220 RESID 44 (D): CA 52.673 52.673 53.682 -1.010 RESID 44 (D): CB 43.673 43.673 41.959 1.714 RESID 44 (D): H 7.443 7.443 7.414 0.029 RESID 45 (P): HA 4.352 4.352 4.190 0.162 RESID 45 (P): C 178.792 178.792 178.401 0.391 RESID 45 (P): CA 65.759 65.759 65.586 0.173 RESID 45 (P): CB 32.339 32.339 31.930 0.409 RESID 46 (G): N 107.270 107.270 104.853 2.417 RESID 46 (G): C 176.799 176.799 176.463 0.336 RESID 46 (G): CA 47.028 47.028 46.905 0.123 RESID 46 (G): H 8.161 8.161 8.104 0.057 RESID 47 (V): N 124.473 124.473 122.471 2.002 RESID 47 (V): HA 3.595 3.595 3.688 -0.093 RESID 47 (V): C 177.886 177.886 178.164 -0.278 RESID 47 (V): CA 66.500 66.500 65.945 0.555 RESID 47 (V): CB 32.425 32.425 31.069 1.356 RESID 47 (V): H 8.344 8.344 8.158 0.186 RESID 48 (S): N 113.807 113.807 116.195 -2.388 RESID 48 (S): HA 4.053 4.053 4.147 -0.094 RESID 48 (S): C 176.889 176.889 177.028 -0.139 RESID 48 (S): CA 62.777 62.777 62.108 0.669 RESID 48 (S): CB 62.884 62.884 62.706 0.178 RESID 48 (S): H 9.023 9.023 8.687 0.336 RESID 49 (R): N 119.875 119.875 121.134 -1.259 RESID 49 (R): HA 4.164 4.164 4.317 -0.153 RESID 49 (R): C 179.398 179.398 178.985 0.413 RESID 49 (R): CA 59.558 59.558 59.004 0.554 RESID 49 (R): CB 30.247 30.247 30.113 0.134 RESID 49 (R): H 8.081 8.081 8.141 -0.060 RESID 50 (L): N 121.717 121.717 120.048 1.669 RESID 50 (L): HA 4.379 4.379 4.068 0.311 RESID 50 (L): C 179.482 179.482 178.737 0.745 RESID 50 (L): CA 58.206 58.206 57.814 0.392 RESID 50 (L): CB 41.835 41.835 41.547 0.288 RESID 50 (L): H 7.291 7.291 7.541 -0.250 RESID 51 (L): N 118.677 118.677 118.323 0.354 RESID 51 (L): HA 4.290 4.290 3.992 0.298 RESID 51 (L): C 179.233 179.233 179.370 -0.137 RESID 51 (L): CA 58.343 58.343 57.199 1.144 RESID 51 (L): CB 42.386 42.386 40.643 1.743 RESID 51 (L): H 8.358 8.358 7.284 1.074 RESID 52 (E): N 116.437 116.437 118.592 -2.155 RESID 52 (E): HA 4.168 4.168 4.021 0.147 RESID 52 (E): C 178.898 178.898 178.610 0.288 RESID 52 (E): CA 58.993 58.993 58.953 0.040 RESID 52 (E): CB 30.205 30.205 29.395 0.810 RESID 52 (E): H 8.715 8.715 8.579 0.136 RESID 53 (A): N 119.092 119.092 120.941 -1.849 RESID 53 (A): HA 4.427 4.427 4.177 0.250 RESID 53 (A): C 180.298 180.298 178.045 2.253 RESID 53 (A): CA 54.563 54.563 54.869 -0.306 RESID 53 (A): CB 20.218 20.218 19.335 0.883 RESID 53 (A): H 7.782 7.782 7.789 -0.007 RESID 54 (R): N 111.562 111.562 113.183 -1.621 RESID 54 (R): HA 4.655 4.655 4.482 0.173 RESID 54 (R): C 175.560 175.560 174.395 1.165 RESID 54 (R): CA 55.031 55.031 55.309 -0.278 RESID 54 (R): CB 33.337 33.337 29.998 3.339 RESID 54 (R): H 7.740 7.740 7.859 -0.119 RESID 55 (F): N 117.038 117.038 120.811 -3.773 RESID 55 (F): HA 5.662 5.662 5.632 0.030 RESID 55 (F): CA 56.828 56.828 56.956 -0.128 RESID 55 (F): CB 43.282 43.282 42.819 0.463 RESID 55 (F): H 8.555 8.555 8.382 0.173 RESID 56 (V): N 121.038 121.038 122.622 -1.584 RESID 56 (V): HA 4.325 4.325 4.328 -0.003 RESID 56 (V): C 175.305 175.305 174.976 0.329 RESID 56 (V): CA 62.946 62.946 61.448 1.498 RESID 56 (V): CB 34.505 34.505 32.930 1.575 RESID 56 (V): H 8.817 8.817 9.405 -0.588 RESID 57 (V): N 125.781 125.781 128.673 -2.892 RESID 57 (V): HA 4.976 4.976 4.526 0.450 RESID 57 (V): C 174.535 174.535 174.691 -0.156 RESID 57 (V): CA 61.390 61.390 60.971 0.419 RESID 57 (V): CB 32.936 32.936 32.102 0.834 RESID 57 (V): H 9.498 9.498 8.672 0.826 RESID 58 (A): N 128.137 128.137 130.966 -2.829 RESID 58 (A): HA 5.621 5.621 5.484 0.137 RESID 58 (A): C 175.953 175.953 177.113 -1.160 RESID 58 (A): CA 48.764 48.764 49.624 -0.860 RESID 58 (A): CB 21.715 21.715 20.497 1.218 RESID 58 (A): H 9.062 9.062 9.003 0.059 RESID 59 (S): N 117.343 117.343 121.310 -3.967 RESID 59 (S): HA 4.693 4.693 4.815 -0.122 RESID 59 (S): C 174.092 174.092 174.234 -0.142 RESID 59 (S): CA 56.135 56.135 57.443 -1.308 RESID 59 (S): CB 63.731 63.731 63.102 0.629 RESID 59 (S): H 8.676 8.676 8.928 -0.252 RESID 60 (V): N 129.829 129.829 128.418 1.411 RESID 60 (V): HA 3.929 3.929 4.219 -0.290 RESID 60 (V): C 172.999 172.999 174.766 -1.767 RESID 60 (V): CA 61.522 61.522 61.613 -0.091 RESID 60 (V): CB 33.335 33.335 31.797 1.538 RESID 60 (V): H 8.716 8.716 8.307 0.409 RESID 61 (S): N 119.457 119.457 122.759 -3.302 RESID 61 (S): HA 4.211 4.211 4.110 0.101 RESID 61 (S): C 178.511 178.511 175.529 2.982 RESID 61 (S): CA 55.404 55.404 57.023 -1.619 RESID 61 (S): CB 63.080 63.080 63.630 -0.549 RESID 61 (S): H 8.250 8.250 8.368 -0.118 RESID 62 (V): N 123.331 123.331 124.771 -1.440 RESID 62 (V): HA 4.041 4.041 3.849 0.192 RESID 62 (V): C 174.434 174.434 176.402 -1.968 RESID 62 (V): CA 62.777 62.777 65.037 -2.260 RESID 62 (V): CB 29.867 29.867 31.514 -1.647 RESID 62 (V): H 8.954 8.954 7.920 1.034 RESID 63 (D): N 119.953 119.953 117.095 2.858 RESID 63 (D): HA 4.719 4.719 4.404 0.315 RESID 63 (D): C 175.930 175.930 176.560 -0.630 RESID 63 (D): CA 54.930 54.930 55.426 -0.496 RESID 63 (D): CB 41.218 41.218 40.801 0.417 RESID 63 (D): H 7.966 7.966 8.591 -0.625 RESID 64 (T): N 108.822 108.822 112.166 -3.344 RESID 64 (T): HA 4.963 4.963 4.799 0.164 RESID 64 (T): C 173.012 173.012 174.007 -0.995 RESID 64 (T): CA 58.176 58.176 58.772 -0.596 RESID 64 (T): CB 70.326 70.326 70.647 -0.321 RESID 64 (T): H 7.315 7.315 7.398 -0.083 RESID 65 (P): HA 4.288 4.288 4.342 -0.054 RESID 65 (P): C 180.307 180.307 178.700 1.607 RESID 65 (P): CA 65.841 65.841 65.608 0.233 RESID 65 (P): CB 31.961 31.961 31.786 0.175 RESID 66 (E): N 118.398 118.398 118.873 -0.475 RESID 66 (E): HA 4.161 4.161 4.082 0.079 RESID 66 (E): C 179.940 179.940 179.004 0.936 RESID 66 (E): CA 59.939 59.939 60.116 -0.177 RESID 66 (E): CB 28.871 28.871 28.423 0.448 RESID 66 (E): H 9.304 9.304 8.877 0.427 RESID 67 (G): N 110.592 110.592 106.936 3.656 RESID 67 (G): C 176.529 176.529 175.915 0.614 RESID 67 (G): CA 46.864 46.864 46.445 0.419 RESID 67 (G): H 8.172 8.172 7.739 0.433 RESID 68 (Q): N 121.948 121.948 121.835 0.113 RESID 68 (Q): HA 4.013 4.013 3.999 0.014 RESID 68 (Q): C 179.366 179.366 178.075 1.291 RESID 68 (Q): CA 59.191 59.191 58.869 0.322 RESID 68 (Q): CB 27.934 27.934 28.290 -0.356 RESID 68 (Q): H 8.504 8.504 8.440 0.064 RESID 69 (E): N 120.280 120.280 121.101 -0.821 RESID 69 (E): HA 4.170 4.170 4.109 0.061 RESID 69 (E): C 179.360 179.360 178.894 0.466 RESID 69 (E): CA 59.490 59.490 58.749 0.741 RESID 69 (E): CB 28.931 28.931 29.059 -0.128 RESID 69 (E): H 7.815 7.815 7.957 -0.142 RESID 70 (L): N 121.041 121.041 121.030 0.011 RESID 70 (L): HA 4.116 4.116 4.082 0.034 RESID 70 (L): C 178.961 178.961 179.110 -0.149 RESID 70 (L): CA 58.193 58.193 57.879 0.314 RESID 70 (L): CB 42.727 42.727 40.778 1.949 RESID 70 (L): H 7.758 7.758 7.852 -0.094 RESID 71 (A): N 122.094 122.094 121.633 0.461 RESID 71 (A): HA 3.573 3.573 3.864 -0.291 RESID 71 (A): C 179.966 179.966 179.894 0.072 RESID 71 (A): CA 55.038 55.038 55.097 -0.059 RESID 71 (A): CB 17.419 17.419 18.417 -0.998 RESID 71 (A): H 8.745 8.745 8.580 0.165 RESID 72 (R): N 118.463 118.463 118.332 0.131 RESID 72 (R): HA 4.121 4.121 3.986 0.135 RESID 72 (R): C 180.905 180.905 179.042 1.863 RESID 72 (R): CA 59.524 59.524 59.380 0.143 RESID 72 (R): CB 30.302 30.302 30.090 0.212 RESID 72 (R): H 7.862 7.862 7.712 0.150 RESID 73 (R): N 122.223 122.223 120.008 2.215 RESID 73 (R): HA 3.958 3.958 4.031 -0.073 RESID 73 (R): C 178.562 178.562 178.048 0.514 RESID 73 (R): CA 59.538 59.538 58.758 0.780 RESID 73 (R): CB 30.191 30.191 30.271 -0.080 RESID 73 (R): H 8.189 8.189 8.241 -0.052 RESID 74 (Y): N 114.319 114.319 115.867 -1.548 RESID 74 (Y): HA 4.401 4.401 4.473 -0.072 RESID 74 (Y): C 174.321 174.321 175.334 -1.013 RESID 74 (Y): CA 59.784 59.784 59.021 0.763 RESID 74 (Y): CB 39.264 39.264 38.934 0.330 RESID 74 (Y): H 8.047 8.047 8.333 -0.286 RESID 75 (R): N 119.572 119.572 115.848 3.724 RESID 75 (R): HA 3.869 3.869 3.960 -0.091 RESID 75 (R): C 175.880 175.880 174.623 1.257 RESID 75 (R): CA 56.840 56.840 56.760 0.080 RESID 75 (R): CB 26.508 26.508 26.930 -0.422 RESID 75 (R): H 7.865 7.865 7.628 0.237 RESID 76 (V): N 119.885 119.885 119.821 0.064 RESID 76 (V): HA 3.791 3.791 4.192 -0.401 RESID 76 (V): C 176.374 176.374 173.537 2.837 RESID 76 (V): CA 60.756 60.756 58.827 1.929 RESID 76 (V): CB 31.913 31.913 33.859 -1.946 RESID 76 (V): H 8.024 8.024 7.933 0.091 RESID 77 (P): HA 4.397 4.397 4.574 -0.177 RESID 77 (P): C 175.829 175.829 176.566 -0.737 RESID 77 (P): CA 63.462 63.462 62.075 1.387 RESID 77 (P): CB 31.757 31.757 31.649 0.108 RESID 78 (G): N 105.453 105.453 111.772 -6.319 RESID 78 (G): C 171.794 171.794 173.482 -1.688 RESID 78 (G): CA 44.609 44.609 44.990 -0.381 RESID 78 (G): H 6.725 6.725 8.633 -1.908 RESID 79 (T): N 110.056 110.056 115.169 -5.113 RESID 79 (T): HA 4.886 4.886 4.708 0.178 RESID 79 (T): CA 57.957 57.957 59.481 -1.524 RESID 79 (T): CB 70.685 70.685 69.080 1.605 RESID 79 (T): H 8.771 8.771 8.106 0.665 RESID 80 (P): HA 5.079 5.079 4.542 0.537 RESID 80 (P): C 176.536 176.536 175.613 0.923 RESID 80 (P): CA 62.559 62.559 61.755 0.804 RESID 80 (P): CB 35.671 35.671 33.688 1.983 RESID 81 (T): N 116.755 116.755 113.853 2.902 RESID 81 (T): HA 5.425 5.425 5.114 0.311 RESID 81 (T): C 171.960 171.960 172.892 -0.932 RESID 81 (T): CA 63.540 63.540 61.611 1.929 RESID 81 (T): CB 71.840 71.840 72.373 -0.533 RESID 81 (T): H 8.176 8.176 7.609 0.567 RESID 82 (F): N 126.263 126.263 124.295 1.968 RESID 82 (F): HA 5.636 5.636 5.213 0.423 RESID 82 (F): C 174.738 174.738 174.040 0.698 RESID 82 (F): CA 55.770 55.770 56.181 -0.411 RESID 82 (F): CB 41.280 41.280 41.372 -0.092 RESID 82 (F): H 9.540 9.540 9.440 0.100 RESID 83 (V): N 123.703 123.703 122.647 1.056 RESID 83 (V): HA 4.541 4.541 4.809 -0.268 RESID 83 (V): C 174.159 174.159 174.538 -0.379 RESID 83 (V): CA 62.029 62.029 61.285 0.744 RESID 83 (V): CB 35.107 35.107 34.013 1.094 RESID 83 (V): H 9.208 9.208 8.949 0.259 RESID 84 (F): N 126.003 126.003 126.681 -0.678 RESID 84 (F): HA 5.810 5.810 5.460 0.350 RESID 84 (F): C 175.481 175.481 175.076 0.405 RESID 84 (F): CA 57.253 57.253 56.423 0.830 RESID 84 (F): CB 41.812 41.812 40.673 1.139 RESID 84 (F): H 8.878 8.878 8.962 -0.084 RESID 85 (L): N 123.597 123.597 123.757 -0.160 RESID 85 (L): HA 5.894 5.894 5.662 0.232 RESID 85 (L): C 176.528 176.528 176.177 0.351 RESID 85 (L): CA 53.370 53.370 53.568 -0.198 RESID 85 (L): CB 48.199 48.199 44.765 3.434 RESID 85 (L): H 9.604 9.604 9.434 0.170 RESID 86 (V): N 118.274 118.274 123.231 -4.957 RESID 86 (V): HA 5.218 5.218 4.710 0.508 RESID 86 (V): CA 57.561 57.561 59.463 -1.902 RESID 86 (V): CB 35.493 35.493 34.249 1.244 RESID 86 (V): H 9.457 9.457 9.322 0.135 RESID 87 (P): HA 3.948 3.948 4.570 -0.622 RESID 87 (P): C 177.132 177.132 176.024 1.108 RESID 87 (P): CA 62.363 62.363 61.859 0.504 RESID 87 (P): CB 30.658 30.658 30.942 -0.284 RESID 88 (K): N 124.554 124.554 124.564 -0.010 RESID 88 (K): HA 4.279 4.279 4.240 0.039 RESID 88 (K): C 175.739 175.739 176.016 -0.277 RESID 88 (K): CA 55.650 55.650 56.362 -0.712 RESID 88 (K): CB 34.698 34.698 34.714 -0.016 RESID 88 (K): H 8.119 8.119 8.417 -0.298 RESID 89 (A): N 130.786 130.786 127.814 2.972 RESID 89 (A): HA 3.970 3.970 3.997 -0.027 RESID 89 (A): C 176.947 176.947 176.911 0.036 RESID 89 (A): CA 53.190 53.190 53.951 -0.761 RESID 89 (A): CB 17.379 17.379 17.896 -0.517 RESID 89 (A): H 9.128 9.128 8.772 0.356 RESID 90 (G): N 106.698 106.698 106.668 0.030 RESID 90 (G): C 173.352 173.352 173.005 0.347 RESID 90 (G): CA 45.586 45.586 45.156 0.430 RESID 90 (G): H 8.393 8.393 8.127 0.266 RESID 91 (A): N 125.038 125.038 122.149 2.889 RESID 91 (A): HA 4.577 4.577 4.479 0.098 RESID 91 (A): C 175.940 175.940 174.138 1.802 RESID 91 (A): CA 50.462 50.462 51.508 -1.046 RESID 91 (A): CB 20.652 20.652 20.504 0.148 RESID 91 (A): H 7.788 7.788 7.648 0.140 RESID 92 (W): N 120.760 120.760 119.348 1.412 RESID 92 (W): HA 5.140 5.140 5.244 -0.104 RESID 92 (W): C 175.960 175.960 176.334 -0.374 RESID 92 (W): CA 56.851 56.851 55.972 0.879 RESID 92 (W): CB 32.673 32.673 31.168 1.505 RESID 92 (W): H 8.235 8.235 8.285 -0.050 RESID 93 (E): N 124.341 124.341 124.642 -0.301 RESID 93 (E): HA 4.861 4.861 4.661 0.200 RESID 93 (E): C 175.515 175.515 175.874 -0.359 RESID 93 (E): CA 54.779 54.779 55.303 -0.524 RESID 93 (E): CB 33.192 33.192 31.897 1.295 RESID 93 (E): H 9.264 9.264 9.364 -0.100 RESID 94 (E): N 126.987 126.987 129.508 -2.521 RESID 94 (E): HA 5.197 5.197 4.575 0.622 RESID 94 (E): C 177.604 177.604 176.130 1.474 RESID 94 (E): CA 56.604 56.604 57.352 -0.748 RESID 94 (E): CB 30.078 30.078 29.674 0.404 RESID 94 (E): H 9.123 9.123 9.171 -0.048 RESID 95 (V): N 122.004 122.004 126.833 -4.829 RESID 95 (V): HA 4.692 4.692 4.382 0.310 RESID 95 (V): C 175.719 175.719 174.022 1.697 RESID 95 (V): CA 61.335 61.335 61.272 0.063 RESID 95 (V): CB 33.265 33.265 32.887 0.378 RESID 95 (V): H 9.099 9.099 9.010 0.089 RESID 96 (G): N 107.961 107.961 106.346 1.615 RESID 96 (G): C 171.052 171.052 171.669 -0.617 RESID 96 (G): CA 46.112 46.112 45.220 0.892 RESID 96 (G): H 7.754 7.754 7.410 0.344 RESID 97 (R): N 117.467 117.467 122.492 -5.025 RESID 97 (R): HA 5.677 5.677 5.329 0.348 RESID 97 (R): C 174.403 174.403 175.504 -1.101 RESID 97 (R): CA 55.626 55.626 55.132 0.494 RESID 97 (R): CB 34.313 34.313 33.105 1.208 RESID 97 (R): H 8.489 8.489 8.388 0.101 RESID 98 (L): N 122.922 122.922 126.090 -3.168 RESID 98 (L): HA 4.925 4.925 4.956 -0.031 RESID 98 (L): C 174.871 174.871 175.308 -0.437 RESID 98 (L): CA 53.971 53.971 54.113 -0.142 RESID 98 (L): CB 46.542 46.542 44.900 1.642 RESID 98 (L): H 9.504 9.504 9.309 0.195 RESID 99 (F): N 124.212 124.212 123.824 0.388 RESID 99 (F): HA 5.648 5.648 5.266 0.382 RESID 99 (F): CA 55.751 55.751 56.903 -1.152 RESID 99 (F): CB 41.232 41.232 41.964 -0.732 RESID 99 (F): H 9.146 9.146 8.686 0.460 RESID 100 (G): N 116.438 116.438 115.670 0.768 RESID 100 (G): C 173.343 173.343 172.823 0.520 RESID 100 (G): CA 43.436 43.436 44.516 -1.080 RESID 100 (G): H 8.464 8.464 7.511 0.953 RESID 101 (S): N 112.597 112.597 117.981 -5.384 RESID 101 (S): HA 4.616 4.616 4.476 0.140 RESID 101 (S): C 175.075 175.075 174.437 0.638 RESID 101 (S): CA 58.288 58.288 59.566 -1.278 RESID 101 (S): CB 64.305 64.305 63.769 0.536 RESID 101 (S): H 8.366 8.366 8.405 -0.039 RESID 102 (R): N 119.662 119.662 125.627 -5.965 RESID 102 (R): HA 4.931 4.931 4.806 0.125 RESID 102 (R): CA 52.820 52.820 52.906 -0.086 RESID 102 (R): CB 31.442 31.442 30.233 1.209 RESID 102 (R): H 7.767 7.767 8.350 -0.583 RESID 103 (P): HA 4.551 4.551 4.479 0.072 RESID 103 (P): C 177.345 177.345 177.325 0.020 RESID 103 (P): CA 62.076 62.076 62.855 -0.779 RESID 103 (P): CB 32.868 32.868 32.932 -0.064 RESID 104 (R): N 121.205 121.205 123.142 -1.937 RESID 104 (R): HA 3.932 3.932 3.988 -0.056 RESID 104 (R): C 177.368 177.368 178.253 -0.885 RESID 104 (R): CA 60.911 60.911 59.601 1.310 RESID 104 (R): CB 30.164 30.164 29.783 0.381 RESID 104 (R): H 8.986 8.986 8.857 0.129 RESID 105 (A): N 119.508 119.508 119.819 -0.311 RESID 105 (A): HA 4.109 4.109 4.248 -0.139 RESID 105 (A): C 181.065 181.065 180.026 1.039 RESID 105 (A): CA 55.745 55.745 55.039 0.706 RESID 105 (A): CB 18.296 18.296 18.215 0.081 RESID 105 (A): H 9.033 9.033 8.528 0.505 RESID 106 (E): N 117.537 117.537 119.268 -1.731 RESID 106 (E): HA 4.129 4.129 4.126 0.003 RESID 106 (E): C 178.041 178.041 178.556 -0.515 RESID 106 (E): CA 58.793 58.793 58.764 0.029 RESID 106 (E): CB 30.234 30.234 29.360 0.874 RESID 106 (E): H 7.201 7.201 7.781 -0.580 RESID 107 (F): N 120.721 120.721 121.771 -1.050 RESID 107 (F): HA 4.184 4.184 4.180 0.004 RESID 107 (F): C 177.235 177.235 177.045 0.190 RESID 107 (F): CA 61.743 61.743 61.970 -0.227 RESID 107 (F): CB 40.083 40.083 39.380 0.703 RESID 107 (F): H 8.555 8.555 8.411 0.144 RESID 108 (L): N 117.219 117.219 117.901 -0.682 RESID 108 (L): HA 3.831 3.831 3.878 -0.047 RESID 108 (L): C 178.406 178.406 178.806 -0.400 RESID 108 (L): CA 58.484 58.484 56.954 1.530 RESID 108 (L): CB 42.152 42.152 41.231 0.921 RESID 108 (L): H 8.364 8.364 8.561 -0.197 RESID 109 (K): N 118.680 118.680 120.978 -2.298 RESID 109 (K): HA 3.901 3.901 3.924 -0.023 RESID 109 (K): C 179.696 179.696 178.751 0.945 RESID 109 (K): CA 60.182 60.182 59.338 0.844 RESID 109 (K): CB 32.266 32.266 31.878 0.388 RESID 109 (K): H 7.330 7.330 7.753 -0.423 RESID 110 (E): N 119.802 119.802 119.637 0.165 RESID 110 (E): HA 3.961 3.961 4.005 -0.044 RESID 110 (E): C 179.903 179.903 178.797 1.106 RESID 110 (E): CA 59.124 59.124 58.805 0.319 RESID 110 (E): CB 28.772 28.772 29.520 -0.748 RESID 110 (E): H 8.077 8.077 7.564 0.513 RESID 111 (L): N 120.129 120.129 120.593 -0.464 RESID 111 (L): HA 3.532 3.532 3.486 0.046 RESID 111 (L): C 179.792 179.792 178.893 0.899 RESID 111 (L): CA 57.434 57.434 57.821 -0.387 RESID 111 (L): CB 42.728 42.728 41.161 1.567 RESID 111 (L): H 8.341 8.341 8.093 0.248 RESID 112 (R): N 118.350 118.350 119.130 -0.780 RESID 112 (R): HA 3.896 3.896 4.019 -0.123 RESID 112 (R): C 179.446 179.446 178.660 0.786 RESID 112 (R): CA 60.323 60.323 58.383 1.940 RESID 112 (R): CB 29.878 29.878 29.709 0.169 RESID 112 (R): H 8.166 8.166 8.255 -0.089 RESID 113 (Q): N 118.358 118.358 119.315 -0.957 RESID 113 (Q): HA 4.093 4.093 4.036 0.057 RESID 113 (Q): C 179.137 179.137 178.586 0.551 RESID 113 (Q): CA 58.831 58.831 58.903 -0.072 RESID 113 (Q): CB 28.470 28.470 28.608 -0.138 RESID 113 (Q): H 7.842 7.842 7.589 0.253 RESID 114 (V): N 120.174 120.174 120.224 -0.050 RESID 114 (V): HA 3.651 3.651 3.635 0.016 RESID 114 (V): C 177.853 177.853 177.988 -0.135 RESID 114 (V): CA 66.063 66.063 66.212 -0.149 RESID 114 (V): CB 31.239 31.239 30.629 0.610 RESID 114 (V): H 7.947 7.947 8.512 -0.565 RESID 115 (C): N 117.549 117.549 116.480 1.069 RESID 115 (C): HA 4.080 4.080 4.275 -0.195 RESID 115 (C): C 177.204 177.204 176.880 0.324 RESID 115 (C): CA 63.574 63.574 63.440 0.135 RESID 115 (C): CB 26.757 26.757 26.790 -0.033 RESID 115 (C): H 7.801 7.801 7.771 0.030 RESID 116 (V): N 119.053 119.053 118.802 0.251 RESID 116 (V): HA 3.853 3.853 3.767 0.086 RESID 116 (V): C 178.840 178.840 177.785 1.055 RESID 116 (V): CA 65.442 65.442 65.269 0.173 RESID 116 (V): CB 31.908 31.908 31.887 0.021 RESID 116 (V): H 7.465 7.465 7.270 0.195 RESID 117 (K): N 121.003 121.003 120.978 0.025 RESID 117 (K): HA 4.176 4.176 3.958 0.218 RESID 117 (K): C 178.689 178.689 179.277 -0.588 RESID 117 (K): CA 58.555 58.555 60.018 -1.463 RESID 117 (K): CB 32.718 32.718 32.160 0.558 RESID 117 (K): H 7.915 7.915 8.348 -0.433 RESID 118 (G): N 106.132 106.132 105.741 0.391 RESID 118 (G): C 174.909 174.909 176.292 -1.383 RESID 118 (G): CA 45.964 45.964 47.081 -1.117 RESID 118 (G): H 8.472 8.472 8.327 0.145 RESID 119 (G): N 107.977 107.977 109.059 -1.082 RESID 119 (G): C 174.631 174.631 173.896 0.735 RESID 119 (G): CA 45.966 45.966 45.591 0.375 RESID 119 (G): H 7.791 7.791 7.783 0.008 RESID 120 (A): N 123.981 123.981 122.243 1.738 RESID 120 (A): HA 4.413 4.413 4.645 -0.232 RESID 120 (A): C 178.143 178.143 176.728 1.415 RESID 120 (A): CA 52.816 52.816 52.027 0.789 RESID 120 (A): CB 19.102 19.102 19.653 -0.551 RESID 120 (A): H 8.171 8.171 8.090 0.081 RESID 121 (C): N 117.342 117.342 117.718 -0.376 RESID 121 (C): HA 4.510 4.510 3.995 0.515 RESID 121 (C): C 175.318 175.318 174.839 0.479 RESID 121 (C): CA 58.974 58.974 59.841 -0.867 RESID 121 (C): CB 28.109 28.109 26.023 2.086 RESID 121 (C): H 8.200 8.200 8.461 -0.261 RESID 122 (G): N 110.351 110.351 106.013 4.338 RESID 122 (G): C 174.299 174.299 174.011 0.288 RESID 122 (G): CA 45.525 45.525 46.462 -0.937 RESID 122 (G): H 8.367 8.367 8.314 0.053 RESID 123 (E): N 120.589 120.589 119.944 0.645 RESID 123 (E): HA 4.307 4.307 4.323 -0.016 RESID 123 (E): C 177.296 177.296 176.824 0.472 RESID 123 (E): CA 56.830 56.830 56.330 0.500 RESID 123 (E): CB 30.461 30.461 29.819 0.642 RESID 123 (E): H 8.280 8.280 8.139 0.141 RESID 124 (G): N 109.521 109.521 108.659 0.862 RESID 124 (G): C 174.189 174.189 174.088 0.101 RESID 124 (G): CA 45.540 45.540 44.019 1.521 RESID 124 (G): H 8.465 8.465 7.439 1.026 RESID 125 (H): N 118.418 118.418 117.489 0.929 RESID 125 (H): CA 55.971 55.971 55.980 -0.009 RESID 125 (H): CB 30.073 30.073 27.003 3.071 RESID 125 (H): H 8.244 8.244 7.707 0.537 N HA C CA CB H RESID 3 (L): ----- 0.011 -0.616 0.114 0.180 ----- RESID 4 (R): 1.113 -0.033 -0.712 0.136 1.743 -0.279 RESID 5 (W): -3.057 -0.144 0.337 -1.001 0.875 -0.048 RESID 6 (Y): -1.297 -0.071 ----- 1.472 -0.156 -0.376 RESID 7 (P): ----- 0.165 0.231 -0.125 0.300 ----- RESID 8 (Y): -1.346 0.029 ----- -0.332 0.735 0.262 RESID 9 (P): ----- -0.078 1.477 0.359 -0.742 ----- RESID 10 (E): -0.311 -0.018 0.116 0.126 0.933 -0.748 RESID 11 (A): -1.637 -0.414 -0.444 -1.015 0.616 -0.267 RESID 12 (L): -2.583 -0.128 0.074 1.355 0.376 -0.321 RESID 13 (A): -2.115 0.033 1.840 0.291 -0.120 -0.362 RESID 14 (L): -0.312 -0.015 0.688 -0.261 1.069 0.017 RESID 15 (A): 1.550 -0.122 0.967 0.759 1.426 0.386 RESID 16 (Q): -3.175 -0.213 0.204 0.269 0.255 0.493 RESID 17 (A): -0.786 -0.047 0.893 0.623 -0.479 -0.629 RESID 18 (H): -1.759 0.099 -0.353 -0.200 0.176 -0.006 RESID 19 (G): 2.998 ----- 0.707 1.757 ----- -0.005 RESID 20 (R): -0.456 0.084 -0.699 0.628 1.735 0.092 RESID 21 (M): -2.292 0.250 0.565 0.805 0.981 -1.542 RESID 22 (V): -0.603 0.573 1.712 -1.034 2.785 -0.195 RESID 23 (M): -2.126 -0.283 -0.522 -0.062 2.288 -0.269 RESID 24 (V): -0.071 0.372 0.210 -0.038 0.321 0.672 RESID 25 (Y): -0.952 0.299 -0.309 -3.027 0.285 0.282 RESID 26 (F): -0.813 0.709 -0.122 -0.067 0.349 0.588 RESID 27 (H): -1.050 -0.093 -1.872 0.185 3.199 -0.279 RESID 28 (S): -6.593 0.459 1.043 -2.415 1.433 -1.079 RESID 29 (E): 10.159 0.014 0.772 -0.135 0.550 0.840 RESID 30 (H): -1.498 -0.003 -1.811 -1.595 -1.262 0.413 RESID 31 (C): 5.379 0.601 1.560 -1.779 5.372 -1.086 RESID 32 (P): ----- 0.005 1.065 -0.724 -0.003 ----- RESID 33 (Y): 4.165 0.194 2.213 -0.337 -0.102 0.066 RESID 34 (C): 13.170 -0.093 0.592 5.450 0.638 1.184 RESID 35 (Q): -3.036 0.157 ----- 0.735 0.066 -0.133 RESID 36 (Q): ----- 0.034 0.602 0.953 0.417 ----- RESID 37 (M): -0.598 0.380 1.504 -0.919 -1.756 0.512 RESID 38 (N): 3.769 -0.048 -0.452 -0.312 -1.101 0.632 RESID 39 (T): -1.697 -0.045 0.791 0.079 0.784 -0.005 RESID 40 (F): -1.382 0.362 -1.034 -1.012 1.586 0.222 RESID 41 (V): -1.573 0.575 -0.964 -0.058 2.172 0.113 RESID 42 (L): -0.809 -0.009 -2.695 0.518 -1.251 0.491 RESID 43 (S): -8.821 0.046 0.990 -1.565 1.491 -0.713 RESID 44 (D): 1.950 0.271 -0.220 -1.010 1.714 0.029 RESID 45 (P): ----- 0.162 0.391 0.173 0.409 ----- RESID 46 (G): 2.417 ----- 0.336 0.123 ----- 0.057 RESID 47 (V): 2.002 -0.093 -0.278 0.555 1.356 0.186 RESID 48 (S): -2.388 -0.094 -0.139 0.669 0.178 0.336 RESID 49 (R): -1.259 -0.153 0.413 0.554 0.134 -0.060 RESID 50 (L): 1.669 0.311 0.745 0.392 0.288 -0.250 RESID 51 (L): 0.354 0.298 -0.137 1.144 1.743 1.074 RESID 52 (E): -2.155 0.147 0.288 0.040 0.810 0.136 RESID 53 (A): -1.849 0.250 2.253 -0.306 0.883 -0.007 RESID 54 (R): -1.621 0.173 1.165 -0.278 3.339 -0.119 RESID 55 (F): -3.773 0.030 ----- -0.128 0.463 0.173 RESID 56 (V): -1.584 -0.003 0.329 1.498 1.575 -0.588 RESID 57 (V): -2.892 0.450 -0.156 0.419 0.834 0.826 RESID 58 (A): -2.829 0.137 -1.160 -0.860 1.218 0.059 RESID 59 (S): -3.967 -0.122 -0.142 -1.308 0.629 -0.252 RESID 60 (V): 1.411 -0.290 -1.767 -0.091 1.538 0.409 RESID 61 (S): -3.302 0.101 2.982 -1.619 -0.549 -0.118 RESID 62 (V): -1.440 0.192 -1.968 -2.260 -1.647 1.034 RESID 63 (D): 2.858 0.315 -0.630 -0.496 0.417 -0.625 RESID 64 (T): -3.344 0.164 -0.995 -0.596 -0.321 -0.083 RESID 65 (P): ----- -0.054 1.607 0.233 0.175 ----- RESID 66 (E): -0.475 0.079 0.936 -0.177 0.448 0.427 RESID 67 (G): 3.656 ----- 0.614 0.419 ----- 0.433 RESID 68 (Q): 0.113 0.014 1.291 0.322 -0.356 0.064 RESID 69 (E): -0.821 0.061 0.466 0.741 -0.128 -0.142 RESID 70 (L): 0.011 0.034 -0.149 0.314 1.949 -0.094 RESID 71 (A): 0.461 -0.291 0.072 -0.059 -0.998 0.165 RESID 72 (R): 0.131 0.135 1.863 0.143 0.212 0.150 RESID 73 (R): 2.215 -0.073 0.514 0.780 -0.080 -0.052 RESID 74 (Y): -1.548 -0.072 -1.013 0.763 0.330 -0.286 RESID 75 (R): 3.724 -0.091 1.257 0.080 -0.422 0.237 RESID 76 (V): 0.064 -0.401 2.837 1.929 -1.946 0.091 RESID 77 (P): ----- -0.177 -0.737 1.387 0.108 ----- RESID 78 (G): -6.319 ----- -1.688 -0.381 ----- -1.908 RESID 79 (T): -5.113 0.178 ----- -1.524 1.605 0.665 RESID 80 (P): ----- 0.537 0.923 0.804 1.983 ----- RESID 81 (T): 2.902 0.311 -0.932 1.929 -0.533 0.567 RESID 82 (F): 1.968 0.423 0.698 -0.411 -0.092 0.100 RESID 83 (V): 1.056 -0.268 -0.379 0.744 1.094 0.259 RESID 84 (F): -0.678 0.350 0.405 0.830 1.139 -0.084 RESID 85 (L): -0.160 0.232 0.351 -0.198 3.434 0.170 RESID 86 (V): -4.957 0.508 ----- -1.902 1.244 0.135 RESID 87 (P): ----- -0.622 1.108 0.504 -0.284 ----- RESID 88 (K): -0.010 0.039 -0.277 -0.712 -0.016 -0.298 RESID 89 (A): 2.972 -0.027 0.036 -0.761 -0.517 0.356 RESID 90 (G): 0.030 ----- 0.347 0.430 ----- 0.266 RESID 91 (A): 2.889 0.098 1.802 -1.046 0.148 0.140 RESID 92 (W): 1.412 -0.104 -0.374 0.879 1.505 -0.050 RESID 93 (E): -0.301 0.200 -0.359 -0.524 1.295 -0.100 RESID 94 (E): -2.521 0.622 1.474 -0.748 0.404 -0.048 RESID 95 (V): -4.829 0.310 1.697 0.063 0.378 0.089 RESID 96 (G): 1.615 ----- -0.617 0.892 ----- 0.344 RESID 97 (R): -5.025 0.348 -1.101 0.494 1.208 0.101 RESID 98 (L): -3.168 -0.031 -0.437 -0.142 1.642 0.195 RESID 99 (F): 0.388 0.382 ----- -1.152 -0.732 0.460 RESID 100 (G): 0.768 ----- 0.520 -1.080 ----- 0.953 RESID 101 (S): -5.384 0.140 0.638 -1.278 0.536 -0.039 RESID 102 (R): -5.965 0.125 ----- -0.086 1.209 -0.583 RESID 103 (P): ----- 0.072 0.020 -0.779 -0.064 ----- RESID 104 (R): -1.937 -0.056 -0.885 1.310 0.381 0.129 RESID 105 (A): -0.311 -0.139 1.039 0.706 0.081 0.505 RESID 106 (E): -1.731 0.003 -0.515 0.029 0.874 -0.580 RESID 107 (F): -1.050 0.004 0.190 -0.227 0.703 0.144 RESID 108 (L): -0.682 -0.047 -0.400 1.530 0.921 -0.197 RESID 109 (K): -2.298 -0.023 0.945 0.844 0.388 -0.423 RESID 110 (E): 0.165 -0.044 1.106 0.319 -0.748 0.513 RESID 111 (L): -0.464 0.046 0.899 -0.387 1.567 0.248 RESID 112 (R): -0.780 -0.123 0.786 1.940 0.169 -0.089 RESID 113 (Q): -0.957 0.057 0.551 -0.072 -0.138 0.253 RESID 114 (V): -0.050 0.016 -0.135 -0.149 0.610 -0.565 RESID 115 (C): 1.069 -0.195 0.324 0.135 -0.033 0.030 RESID 116 (V): 0.251 0.086 1.055 0.173 0.021 0.195 RESID 117 (K): 0.025 0.218 -0.588 -1.463 0.558 -0.433 RESID 118 (G): 0.391 ----- -1.383 -1.117 ----- 0.145 RESID 119 (G): -1.082 ----- 0.735 0.375 ----- 0.008 RESID 120 (A): 1.738 -0.232 1.415 0.789 -0.551 0.081 RESID 121 (C): -0.376 0.515 0.479 -0.867 2.086 -0.261 RESID 122 (G): 4.338 ----- 0.288 -0.937 ----- 0.053 RESID 123 (E): 0.645 -0.016 0.472 0.500 0.642 0.141 RESID 124 (G): 0.862 ----- 0.101 1.521 ----- 1.026 RESID 125 (H): 0.929 ----- ----- -0.009 3.071 0.537 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 112 Average Difference: 0.468 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 134 Average Difference: -0.093 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 114 Average Difference: -0.261 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 124 Average Difference: -0.009 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 113 Average Difference: -0.611 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 112 Average Difference: -0.047 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.711 -0.661 RESID 2 (S): CA 57.351 57.351 58.169 -0.818 RESID 2 (S): CB 63.259 63.259 64.517 -1.258 RESID 3 (L): HA 4.302 4.302 4.754 -0.452 RESID 3 (L): C 175.706 175.706 175.729 -0.023 RESID 3 (L): CA 55.286 55.286 53.984 1.302 RESID 3 (L): CB 42.920 42.920 45.677 -2.757 RESID 4 (R): N 127.222 127.222 124.319 2.903 RESID 4 (R): HA 4.318 4.318 4.286 0.032 RESID 4 (R): C 173.862 173.862 174.880 -1.018 RESID 4 (R): CA 54.980 54.980 54.378 0.602 RESID 4 (R): CB 31.326 31.326 28.754 2.572 RESID 4 (R): H 8.502 8.502 9.108 -0.606 RESID 5 (W): N 123.052 123.052 125.850 -2.798 RESID 5 (W): HA 5.000 5.000 5.085 -0.085 RESID 5 (W): C 176.309 176.309 176.286 0.023 RESID 5 (W): CA 54.681 54.681 55.874 -1.193 RESID 5 (W): CB 30.890 30.890 30.171 0.719 RESID 5 (W): H 8.184 8.184 8.129 0.055 RESID 6 (Y): N 120.957 120.957 122.693 -1.736 RESID 6 (Y): HA 4.979 4.979 5.071 -0.092 RESID 6 (Y): CA 57.184 57.184 55.895 1.290 RESID 6 (Y): CB 41.337 41.337 40.270 1.067 RESID 6 (Y): H 8.818 8.818 9.205 -0.387 RESID 7 (P): HA 4.910 4.910 4.662 0.248 RESID 7 (P): C 177.869 177.869 177.355 0.514 RESID 7 (P): CA 62.578 62.578 62.569 0.009 RESID 7 (P): CB 32.945 32.945 32.700 0.245 RESID 8 (Y): N 122.256 122.256 124.186 -1.930 RESID 8 (Y): HA 4.043 4.043 4.022 0.021 RESID 8 (Y): CA 64.075 64.075 64.328 -0.253 RESID 8 (Y): CB 36.854 36.854 36.013 0.841 RESID 8 (Y): H 9.408 9.408 9.232 0.176 RESID 9 (P): HA 4.042 4.042 4.110 -0.068 RESID 9 (P): C 180.472 180.472 178.873 1.599 RESID 9 (P): CA 66.386 66.386 66.060 0.326 RESID 9 (P): CB 30.526 30.526 31.047 -0.520 RESID 10 (E): N 118.047 118.047 117.459 0.588 RESID 10 (E): HA 4.054 4.054 4.106 -0.052 RESID 10 (E): C 178.293 178.293 178.669 -0.376 RESID 10 (E): CA 59.030 59.030 58.749 0.281 RESID 10 (E): CB 30.309 30.309 28.896 1.413 RESID 10 (E): H 7.093 7.093 8.537 -1.444 RESID 11 (A): N 121.740 121.740 123.379 -1.639 RESID 11 (A): HA 3.621 3.621 3.961 -0.340 RESID 11 (A): C 178.890 178.890 179.514 -0.624 RESID 11 (A): CA 54.519 54.519 55.339 -0.820 RESID 11 (A): CB 19.045 19.045 18.361 0.684 RESID 11 (A): H 8.447 8.447 8.717 -0.270 RESID 12 (L): N 115.622 115.622 118.909 -3.287 RESID 12 (L): HA 3.451 3.451 3.601 -0.150 RESID 12 (L): C 179.331 179.331 178.912 0.419 RESID 12 (L): CA 58.523 58.523 58.107 0.416 RESID 12 (L): CB 40.445 40.445 41.056 -0.611 RESID 12 (L): H 7.354 7.354 7.601 -0.247 RESID 13 (A): N 120.240 120.240 122.451 -2.211 RESID 13 (A): HA 4.175 4.175 4.223 -0.048 RESID 13 (A): C 181.630 181.630 179.903 1.727 RESID 13 (A): CA 55.325 55.325 55.153 0.172 RESID 13 (A): CB 18.155 18.155 18.280 -0.125 RESID 13 (A): H 7.201 7.201 7.736 -0.535 RESID 14 (L): N 120.757 120.757 119.944 0.813 RESID 14 (L): HA 4.087 4.087 3.865 0.222 RESID 14 (L): C 179.635 179.635 178.672 0.963 RESID 14 (L): CA 57.688 57.688 57.213 0.475 RESID 14 (L): CB 42.792 42.792 40.560 2.232 RESID 14 (L): H 8.202 8.202 8.488 -0.286 RESID 15 (A): N 121.483 121.483 120.470 1.013 RESID 15 (A): HA 3.874 3.874 4.040 -0.166 RESID 15 (A): C 180.839 180.839 179.197 1.642 RESID 15 (A): CA 56.248 56.248 54.662 1.586 RESID 15 (A): CB 19.636 19.636 18.902 0.734 RESID 15 (A): H 8.594 8.594 7.638 0.956 RESID 16 (Q): N 117.131 117.131 120.137 -3.006 RESID 16 (Q): HA 3.969 3.969 4.019 -0.050 RESID 16 (Q): C 178.701 178.701 178.213 0.488 RESID 16 (Q): CA 59.153 59.153 58.986 0.167 RESID 16 (Q): CB 28.879 28.879 28.866 0.013 RESID 16 (Q): H 8.609 8.609 8.740 -0.131 RESID 17 (A): N 120.088 120.088 118.966 1.122 RESID 17 (A): HA 4.119 4.119 4.242 -0.123 RESID 17 (A): C 179.305 179.305 178.521 0.784 RESID 17 (A): CA 54.619 54.619 53.847 0.772 RESID 17 (A): CB 18.263 18.263 18.897 -0.634 RESID 17 (A): H 7.635 7.635 8.228 -0.593 RESID 18 (H): N 111.636 111.636 114.146 -2.510 RESID 18 (H): HA 4.812 4.812 4.683 0.129 RESID 18 (H): C 175.021 175.021 175.951 -0.930 RESID 18 (H): CA 55.537 55.537 56.189 -0.652 RESID 18 (H): CB 31.211 31.211 31.804 -0.593 RESID 18 (H): H 7.728 7.728 7.586 0.142 RESID 19 (G): N 111.899 111.899 107.710 4.189 RESID 19 (G): C 175.071 175.071 174.410 0.661 RESID 19 (G): CA 47.655 47.655 45.376 2.279 RESID 19 (G): H 7.886 7.886 8.656 -0.770 RESID 20 (R): N 118.442 118.442 120.435 -1.993 RESID 20 (R): HA 4.611 4.611 4.300 0.311 RESID 20 (R): C 174.586 174.586 175.300 -0.714 RESID 20 (R): CA 54.512 54.512 55.318 -0.806 RESID 20 (R): CB 34.275 34.275 31.491 2.784 RESID 20 (R): H 8.239 8.239 7.677 0.562 RESID 21 (M): N 115.457 115.457 116.931 -1.474 RESID 21 (M): HA 4.870 4.870 4.598 0.272 RESID 21 (M): C 175.707 175.707 175.079 0.628 RESID 21 (M): CA 56.111 56.111 55.072 1.039 RESID 21 (M): CB 35.717 35.717 35.318 0.399 RESID 21 (M): H 7.193 7.193 8.620 -1.427 RESID 22 (V): N 119.607 119.607 119.800 -0.193 RESID 22 (V): HA 5.310 5.310 4.798 0.512 RESID 22 (V): C 176.506 176.506 174.781 1.725 RESID 22 (V): CA 60.429 60.429 61.181 -0.752 RESID 22 (V): CB 35.658 35.658 33.225 2.433 RESID 22 (V): H 9.034 9.034 9.140 -0.106 RESID 23 (M): N 126.309 126.309 128.161 -1.852 RESID 23 (M): HA 4.878 4.878 5.170 -0.292 RESID 23 (M): C 173.960 173.960 174.081 -0.121 RESID 23 (M): CA 54.184 54.184 53.177 1.007 RESID 23 (M): CB 36.920 36.920 34.751 2.169 RESID 23 (M): H 8.704 8.704 9.194 -0.490 RESID 24 (V): N 128.959 128.959 128.783 0.176 RESID 24 (V): HA 4.338 4.338 4.155 0.183 RESID 24 (V): C 174.245 174.245 174.027 0.218 RESID 24 (V): CA 61.753 61.753 61.615 0.137 RESID 24 (V): CB 31.821 31.821 31.326 0.495 RESID 24 (V): H 9.908 9.908 9.313 0.595 RESID 25 (Y): N 129.726 129.726 130.491 -0.765 RESID 25 (Y): HA 5.227 5.227 5.389 -0.162 RESID 25 (Y): C 173.393 173.393 173.419 -0.026 RESID 25 (Y): CA 53.083 53.083 55.346 -2.263 RESID 25 (Y): CB 39.518 39.518 41.480 -1.962 RESID 25 (Y): H 9.031 9.031 9.042 -0.011 RESID 26 (F): N 126.719 126.719 126.090 0.629 RESID 26 (F): HA 5.095 5.095 5.111 -0.016 RESID 26 (F): C 174.151 174.151 174.662 -0.511 RESID 26 (F): CA 57.438 57.438 55.926 1.512 RESID 26 (F): CB 39.624 39.624 40.705 -1.081 RESID 26 (F): H 9.162 9.162 9.029 0.133 RESID 27 (H): N 118.311 118.311 118.924 -0.613 RESID 27 (H): HA 5.162 5.162 4.954 0.208 RESID 27 (H): C 173.044 173.044 173.534 -0.490 RESID 27 (H): CA 53.460 53.460 53.964 -0.504 RESID 27 (H): CB 35.088 35.088 33.087 2.001 RESID 27 (H): H 8.168 8.168 8.338 -0.170 RESID 28 (S): N 112.150 112.150 113.980 -1.830 RESID 28 (S): HA 4.790 4.790 5.216 -0.426 RESID 28 (S): C 176.815 176.815 174.589 2.226 RESID 28 (S): CA 56.260 56.260 56.255 0.004 RESID 28 (S): CB 65.470 65.470 66.613 -1.143 RESID 28 (S): H 7.545 7.545 8.832 -1.287 RESID 29 (E): N 130.603 130.603 120.765 9.838 RESID 29 (E): HA 4.100 4.100 4.214 -0.114 RESID 29 (E): C 176.980 176.980 176.513 0.467 RESID 29 (E): CA 58.670 58.670 58.437 0.233 RESID 29 (E): CB 29.639 29.639 29.517 0.122 RESID 29 (E): H 9.681 9.681 8.732 0.949 RESID 30 (H): N 114.752 114.752 116.697 -1.945 RESID 30 (H): HA 4.694 4.694 4.512 0.182 RESID 30 (H): C 173.679 173.679 175.672 -1.993 RESID 30 (H): CA 54.393 54.393 57.184 -2.791 RESID 30 (H): CB 29.372 29.372 29.751 -0.379 RESID 30 (H): H 8.226 8.226 8.112 0.114 RESID 31 (C): N 124.685 124.685 120.729 3.956 RESID 31 (C): HA 4.946 4.946 4.996 -0.050 RESID 31 (C): C 175.771 175.771 173.560 2.211 RESID 31 (C): CA 56.116 56.116 55.756 0.360 RESID 31 (C): CB 31.415 31.415 29.009 2.406 RESID 31 (C): H 7.091 7.091 8.152 -1.061 RESID 32 (P): HA 4.334 4.334 4.768 -0.434 RESID 32 (P): C 179.352 179.352 175.589 3.763 RESID 32 (P): CA 64.193 64.193 63.102 1.091 RESID 32 (P): CB 32.072 32.072 30.444 1.628 RESID 33 (Y): N 125.092 125.092 117.964 7.128 RESID 33 (Y): HA 4.495 4.495 4.411 0.084 RESID 33 (Y): C 179.457 179.457 177.633 1.824 RESID 33 (Y): CA 60.880 60.880 61.218 -0.338 RESID 33 (Y): CB 38.345 38.345 38.500 -0.155 RESID 33 (Y): H 8.621 8.621 7.718 0.903 RESID 34 (C): N 127.272 127.272 117.959 9.313 RESID 34 (C): HA 4.335 4.335 4.364 -0.029 RESID 34 (C): C 176.672 176.672 175.803 0.869 RESID 34 (C): CA 64.159 64.159 60.834 3.325 RESID 34 (C): CB 28.877 28.877 27.987 0.890 RESID 34 (C): H 9.440 9.440 8.397 1.043 RESID 35 (Q): N 118.373 118.373 120.155 -1.782 RESID 35 (Q): HA 4.059 4.059 4.017 0.042 RESID 35 (Q): CA 59.374 59.374 58.759 0.615 RESID 35 (Q): CB 27.576 27.576 27.331 0.245 RESID 35 (Q): H 7.866 7.866 8.798 -0.932 RESID 36 (Q): HA 4.246 4.246 4.218 0.028 RESID 36 (Q): C 178.881 178.881 178.033 0.848 RESID 36 (Q): CA 59.626 59.626 58.478 1.148 RESID 36 (Q): CB 28.605 28.605 28.893 -0.288 RESID 37 (M): N 117.759 117.759 119.236 -1.477 RESID 37 (M): HA 4.488 4.488 4.273 0.215 RESID 37 (M): C 179.838 179.838 178.205 1.633 RESID 37 (M): CA 57.229 57.229 59.242 -2.013 RESID 37 (M): CB 29.983 29.983 32.979 -2.996 RESID 37 (M): H 8.125 8.125 8.065 0.060 RESID 38 (N): N 122.249 122.249 116.307 5.942 RESID 38 (N): HA 4.362 4.362 4.443 -0.081 RESID 38 (N): C 177.355 177.355 176.105 1.250 RESID 38 (N): CA 56.435 56.435 55.464 0.971 RESID 38 (N): CB 37.512 37.512 37.606 -0.094 RESID 38 (N): H 9.245 9.245 8.790 0.455 RESID 39 (T): N 113.554 113.554 114.705 -1.151 RESID 39 (T): HA 3.853 3.853 4.000 -0.147 RESID 39 (T): C 176.277 176.277 174.488 1.789 RESID 39 (T): CA 65.843 65.843 65.407 0.436 RESID 39 (T): CB 69.595 69.595 68.900 0.695 RESID 39 (T): H 8.034 8.034 7.448 0.586 RESID 40 (F): N 116.394 116.394 117.182 -0.788 RESID 40 (F): HA 4.820 4.820 4.358 0.462 RESID 40 (F): C 176.255 176.255 177.225 -0.970 RESID 40 (F): CA 59.715 59.715 60.308 -0.593 RESID 40 (F): CB 40.885 40.885 39.017 1.868 RESID 40 (F): H 8.309 8.309 7.335 0.974 RESID 41 (V): N 117.246 117.246 118.235 -0.989 RESID 41 (V): HA 4.306 4.306 3.776 0.530 RESID 41 (V): C 176.704 176.704 178.173 -1.469 RESID 41 (V): CA 65.839 65.839 66.020 -0.181 RESID 41 (V): CB 33.639 33.639 31.221 2.418 RESID 41 (V): H 7.678 7.678 7.675 0.003 RESID 42 (L): N 117.179 117.179 117.589 -0.410 RESID 42 (L): HA 3.948 3.948 4.061 -0.113 RESID 42 (L): C 175.837 175.837 177.434 -1.597 RESID 42 (L): CA 57.296 57.296 56.577 0.719 RESID 42 (L): CB 41.115 41.115 42.258 -1.143 RESID 42 (L): H 8.882 8.882 8.274 0.608 RESID 43 (S): N 105.494 105.494 111.394 -5.900 RESID 43 (S): HA 4.408 4.408 4.442 -0.034 RESID 43 (S): C 175.397 175.397 174.580 0.817 RESID 43 (S): CA 57.144 57.144 57.383 -0.239 RESID 43 (S): CB 64.117 64.117 63.338 0.779 RESID 43 (S): H 6.785 6.785 7.442 -0.657 RESID 44 (D): N 126.617 126.617 124.140 2.477 RESID 44 (D): HA 4.811 4.811 4.587 0.224 RESID 44 (D): C 175.644 175.644 175.862 -0.218 RESID 44 (D): CA 52.673 52.673 53.651 -0.978 RESID 44 (D): CB 43.673 43.673 42.209 1.464 RESID 44 (D): H 7.443 7.443 7.602 -0.159 RESID 45 (P): HA 4.352 4.352 4.285 0.067 RESID 45 (P): C 178.792 178.792 178.441 0.351 RESID 45 (P): CA 65.759 65.759 65.355 0.404 RESID 45 (P): CB 32.339 32.339 32.023 0.316 RESID 46 (G): N 107.270 107.270 106.247 1.023 RESID 46 (G): C 176.799 176.799 176.300 0.499 RESID 46 (G): CA 47.028 47.028 46.662 0.366 RESID 46 (G): H 8.161 8.161 8.571 -0.410 RESID 47 (V): N 124.473 124.473 121.885 2.588 RESID 47 (V): HA 3.595 3.595 3.635 -0.040 RESID 47 (V): C 177.886 177.886 177.947 -0.061 RESID 47 (V): CA 66.500 66.500 66.509 -0.009 RESID 47 (V): CB 32.425 32.425 31.494 0.931 RESID 47 (V): H 8.344 8.344 7.984 0.360 RESID 48 (S): N 113.807 113.807 115.473 -1.666 RESID 48 (S): HA 4.053 4.053 4.059 -0.006 RESID 48 (S): C 176.889 176.889 176.534 0.355 RESID 48 (S): CA 62.777 62.777 61.913 0.864 RESID 48 (S): CB 62.884 62.884 62.853 0.031 RESID 48 (S): H 9.023 9.023 8.801 0.222 RESID 49 (R): N 119.875 119.875 120.956 -1.081 RESID 49 (R): HA 4.164 4.164 4.070 0.094 RESID 49 (R): C 179.398 179.398 178.815 0.583 RESID 49 (R): CA 59.558 59.558 59.301 0.257 RESID 49 (R): CB 30.247 30.247 29.940 0.307 RESID 49 (R): H 8.081 8.081 7.639 0.442 RESID 50 (L): N 121.717 121.717 119.860 1.857 RESID 50 (L): HA 4.379 4.379 4.083 0.296 RESID 50 (L): C 179.482 179.482 178.995 0.487 RESID 50 (L): CA 58.206 58.206 57.517 0.689 RESID 50 (L): CB 41.835 41.835 41.874 -0.039 RESID 50 (L): H 7.291 7.291 7.580 -0.289 RESID 51 (L): N 118.677 118.677 119.186 -0.509 RESID 51 (L): HA 4.290 4.290 4.005 0.285 RESID 51 (L): C 179.233 179.233 179.414 -0.181 RESID 51 (L): CA 58.343 58.343 57.543 0.800 RESID 51 (L): CB 42.386 42.386 40.571 1.815 RESID 51 (L): H 8.358 8.358 7.691 0.667 RESID 52 (E): N 116.437 116.437 117.886 -1.449 RESID 52 (E): HA 4.168 4.168 4.040 0.128 RESID 52 (E): C 178.898 178.898 178.608 0.290 RESID 52 (E): CA 58.993 58.993 58.942 0.051 RESID 52 (E): CB 30.205 30.205 29.107 1.099 RESID 52 (E): H 8.715 8.715 8.687 0.028 RESID 53 (A): N 119.092 119.092 121.049 -1.957 RESID 53 (A): HA 4.427 4.427 4.178 0.249 RESID 53 (A): C 180.298 180.298 177.614 2.684 RESID 53 (A): CA 54.563 54.563 54.786 -0.223 RESID 53 (A): CB 20.218 20.218 19.311 0.907 RESID 53 (A): H 7.782 7.782 7.624 0.158 RESID 54 (R): N 111.562 111.562 113.370 -1.808 RESID 54 (R): HA 4.655 4.655 4.471 0.184 RESID 54 (R): C 175.560 175.560 174.669 0.891 RESID 54 (R): CA 55.031 55.031 55.153 -0.122 RESID 54 (R): CB 33.337 33.337 29.970 3.368 RESID 54 (R): H 7.740 7.740 7.941 -0.201 RESID 55 (F): N 117.038 117.038 120.810 -3.772 RESID 55 (F): HA 5.662 5.662 5.546 0.116 RESID 55 (F): CA 56.828 56.828 57.065 -0.237 RESID 55 (F): CB 43.282 43.282 43.028 0.254 RESID 55 (F): H 8.555 8.555 8.518 0.037 RESID 56 (V): N 121.038 121.038 122.375 -1.337 RESID 56 (V): HA 4.325 4.325 4.386 -0.061 RESID 56 (V): C 175.305 175.305 174.788 0.517 RESID 56 (V): CA 62.946 62.946 61.481 1.464 RESID 56 (V): CB 34.505 34.505 33.276 1.229 RESID 56 (V): H 8.817 8.817 9.361 -0.544 RESID 57 (V): N 125.781 125.781 128.301 -2.520 RESID 57 (V): HA 4.976 4.976 4.699 0.277 RESID 57 (V): C 174.535 174.535 174.688 -0.153 RESID 57 (V): CA 61.390 61.390 60.728 0.662 RESID 57 (V): CB 32.936 32.936 32.298 0.638 RESID 57 (V): H 9.498 9.498 8.121 1.377 RESID 58 (A): N 128.137 128.137 131.067 -2.930 RESID 58 (A): HA 5.621 5.621 5.584 0.037 RESID 58 (A): C 175.953 175.953 177.163 -1.210 RESID 58 (A): CA 48.764 48.764 49.587 -0.823 RESID 58 (A): CB 21.715 21.715 20.849 0.866 RESID 58 (A): H 9.062 9.062 9.074 -0.012 RESID 59 (S): N 117.343 117.343 121.651 -4.308 RESID 59 (S): HA 4.693 4.693 4.965 -0.272 RESID 59 (S): C 174.092 174.092 174.183 -0.091 RESID 59 (S): CA 56.135 56.135 57.986 -1.851 RESID 59 (S): CB 63.731 63.731 62.848 0.883 RESID 59 (S): H 8.676 8.676 8.940 -0.264 RESID 60 (V): N 129.829 129.829 126.096 3.733 RESID 60 (V): HA 3.929 3.929 4.265 -0.336 RESID 60 (V): C 172.999 172.999 174.393 -1.394 RESID 60 (V): CA 61.522 61.522 60.830 0.692 RESID 60 (V): CB 33.335 33.335 33.638 -0.303 RESID 60 (V): H 8.716 8.716 8.577 0.139 RESID 61 (S): N 119.457 119.457 122.602 -3.145 RESID 61 (S): HA 4.211 4.211 4.141 0.070 RESID 61 (S): C 178.511 178.511 175.099 3.412 RESID 61 (S): CA 55.404 55.404 56.888 -1.484 RESID 61 (S): CB 63.080 63.080 64.096 -1.016 RESID 61 (S): H 8.250 8.250 8.704 -0.454 RESID 62 (V): N 123.331 123.331 125.499 -2.168 RESID 62 (V): HA 4.041 4.041 3.715 0.326 RESID 62 (V): C 174.434 174.434 176.433 -1.999 RESID 62 (V): CA 62.777 62.777 64.520 -1.743 RESID 62 (V): CB 29.867 29.867 31.136 -1.269 RESID 62 (V): H 8.954 8.954 8.871 0.083 RESID 63 (D): N 119.953 119.953 117.949 2.004 RESID 63 (D): HA 4.719 4.719 4.564 0.155 RESID 63 (D): C 175.930 175.930 176.570 -0.640 RESID 63 (D): CA 54.930 54.930 55.538 -0.608 RESID 63 (D): CB 41.218 41.218 41.151 0.067 RESID 63 (D): H 7.966 7.966 8.131 -0.165 RESID 64 (T): N 108.822 108.822 111.709 -2.887 RESID 64 (T): HA 4.963 4.963 4.861 0.102 RESID 64 (T): C 173.012 173.012 173.536 -0.524 RESID 64 (T): CA 58.176 58.176 58.797 -0.621 RESID 64 (T): CB 70.326 70.326 69.909 0.417 RESID 64 (T): H 7.315 7.315 7.421 -0.106 RESID 65 (P): HA 4.288 4.288 4.392 -0.104 RESID 65 (P): C 180.307 180.307 178.446 1.861 RESID 65 (P): CA 65.841 65.841 65.870 -0.028 RESID 65 (P): CB 31.961 31.961 31.782 0.179 RESID 66 (E): N 118.398 118.398 117.915 0.483 RESID 66 (E): HA 4.161 4.161 4.122 0.039 RESID 66 (E): C 179.940 179.940 178.946 0.994 RESID 66 (E): CA 59.939 59.939 59.674 0.265 RESID 66 (E): CB 28.871 28.871 27.738 1.133 RESID 66 (E): H 9.304 9.304 8.919 0.385 RESID 67 (G): N 110.592 110.592 108.154 2.438 RESID 67 (G): C 176.529 176.529 176.392 0.137 RESID 67 (G): CA 46.864 46.864 46.164 0.700 RESID 67 (G): H 8.172 8.172 7.720 0.452 RESID 68 (Q): N 121.948 121.948 121.959 -0.011 RESID 68 (Q): HA 4.013 4.013 3.956 0.057 RESID 68 (Q): C 179.366 179.366 178.567 0.799 RESID 68 (Q): CA 59.191 59.191 59.169 0.022 RESID 68 (Q): CB 27.934 27.934 28.855 -0.921 RESID 68 (Q): H 8.504 8.504 8.481 0.023 RESID 69 (E): N 120.280 120.280 120.017 0.263 RESID 69 (E): HA 4.170 4.170 4.121 0.049 RESID 69 (E): C 179.360 179.360 178.850 0.510 RESID 69 (E): CA 59.490 59.490 58.851 0.639 RESID 69 (E): CB 28.931 28.931 28.906 0.025 RESID 69 (E): H 7.815 7.815 8.479 -0.664 RESID 70 (L): N 121.041 121.041 121.350 -0.309 RESID 70 (L): HA 4.116 4.116 4.030 0.086 RESID 70 (L): C 178.961 178.961 178.799 0.162 RESID 70 (L): CA 58.193 58.193 58.560 -0.367 RESID 70 (L): CB 42.727 42.727 41.794 0.933 RESID 70 (L): H 7.758 7.758 7.727 0.031 RESID 71 (A): N 122.094 122.094 121.336 0.758 RESID 71 (A): HA 3.573 3.573 3.926 -0.353 RESID 71 (A): C 179.966 179.966 179.547 0.419 RESID 71 (A): CA 55.038 55.038 55.412 -0.374 RESID 71 (A): CB 17.419 17.419 18.196 -0.777 RESID 71 (A): H 8.745 8.745 8.609 0.136 RESID 72 (R): N 118.463 118.463 117.567 0.896 RESID 72 (R): HA 4.121 4.121 4.053 0.068 RESID 72 (R): C 180.905 180.905 178.024 2.881 RESID 72 (R): CA 59.524 59.524 58.226 1.298 RESID 72 (R): CB 30.302 30.302 29.988 0.315 RESID 72 (R): H 7.862 7.862 7.895 -0.033 RESID 73 (R): N 122.223 122.223 120.360 1.863 RESID 73 (R): HA 3.958 3.958 4.074 -0.116 RESID 73 (R): C 178.562 178.562 178.190 0.372 RESID 73 (R): CA 59.538 59.538 59.119 0.419 RESID 73 (R): CB 30.191 30.191 30.957 -0.766 RESID 73 (R): H 8.189 8.189 7.675 0.514 RESID 74 (Y): N 114.319 114.319 116.784 -2.465 RESID 74 (Y): HA 4.401 4.401 4.521 -0.120 RESID 74 (Y): C 174.321 174.321 175.234 -0.913 RESID 74 (Y): CA 59.784 59.784 59.934 -0.150 RESID 74 (Y): CB 39.264 39.264 38.587 0.678 RESID 74 (Y): H 8.047 8.047 8.545 -0.498 RESID 75 (R): N 119.572 119.572 116.717 2.855 RESID 75 (R): HA 3.869 3.869 3.946 -0.077 RESID 75 (R): C 175.880 175.880 173.922 1.958 RESID 75 (R): CA 56.840 56.840 56.775 0.065 RESID 75 (R): CB 26.508 26.508 27.076 -0.568 RESID 75 (R): H 7.865 7.865 7.832 0.033 RESID 76 (V): N 119.885 119.885 119.838 0.047 RESID 76 (V): HA 3.791 3.791 4.093 -0.302 RESID 76 (V): C 176.374 176.374 174.127 2.247 RESID 76 (V): CA 60.756 60.756 58.383 2.373 RESID 76 (V): CB 31.913 31.913 33.514 -1.601 RESID 76 (V): H 8.024 8.024 7.876 0.148 RESID 77 (P): HA 4.397 4.397 4.414 -0.017 RESID 77 (P): C 175.829 175.829 175.932 -0.103 RESID 77 (P): CA 63.462 63.462 62.501 0.961 RESID 77 (P): CB 31.757 31.757 32.599 -0.842 RESID 78 (G): N 105.453 105.453 105.452 0.001 RESID 78 (G): C 171.794 171.794 173.618 -1.824 RESID 78 (G): CA 44.609 44.609 45.013 -0.404 RESID 78 (G): H 6.725 6.725 8.664 -1.939 RESID 79 (T): N 110.056 110.056 113.449 -3.393 RESID 79 (T): HA 4.886 4.886 4.638 0.248 RESID 79 (T): CA 57.957 57.957 60.901 -2.944 RESID 79 (T): CB 70.685 70.685 70.040 0.645 RESID 79 (T): H 8.771 8.771 7.650 1.121 RESID 80 (P): HA 5.079 5.079 4.815 0.264 RESID 80 (P): C 176.536 176.536 175.418 1.118 RESID 80 (P): CA 62.559 62.559 62.182 0.377 RESID 80 (P): CB 35.671 35.671 32.424 3.247 RESID 81 (T): N 116.755 116.755 119.973 -3.218 RESID 81 (T): HA 5.425 5.425 5.567 -0.142 RESID 81 (T): C 171.960 171.960 173.156 -1.196 RESID 81 (T): CA 63.540 63.540 61.404 2.136 RESID 81 (T): CB 71.840 71.840 71.442 0.398 RESID 81 (T): H 8.176 8.176 7.880 0.296 RESID 82 (F): N 126.263 126.263 126.786 -0.523 RESID 82 (F): HA 5.636 5.636 5.391 0.245 RESID 82 (F): C 174.738 174.738 174.627 0.111 RESID 82 (F): CA 55.770 55.770 56.172 -0.402 RESID 82 (F): CB 41.280 41.280 41.177 0.103 RESID 82 (F): H 9.540 9.540 9.369 0.171 RESID 83 (V): N 123.703 123.703 122.990 0.713 RESID 83 (V): HA 4.541 4.541 4.471 0.070 RESID 83 (V): C 174.159 174.159 174.696 -0.537 RESID 83 (V): CA 62.029 62.029 61.168 0.861 RESID 83 (V): CB 35.107 35.107 33.713 1.394 RESID 83 (V): H 9.208 9.208 9.155 0.053 RESID 84 (F): N 126.003 126.003 127.329 -1.326 RESID 84 (F): HA 5.810 5.810 5.328 0.482 RESID 84 (F): C 175.481 175.481 175.155 0.326 RESID 84 (F): CA 57.253 57.253 56.517 0.737 RESID 84 (F): CB 41.812 41.812 39.819 1.993 RESID 84 (F): H 8.878 8.878 8.613 0.265 RESID 85 (L): N 123.597 123.597 124.363 -0.766 RESID 85 (L): HA 5.894 5.894 5.368 0.526 RESID 85 (L): C 176.528 176.528 176.118 0.410 RESID 85 (L): CA 53.370 53.370 53.766 -0.396 RESID 85 (L): CB 48.199 48.199 44.593 3.606 RESID 85 (L): H 9.604 9.604 9.209 0.395 RESID 86 (V): N 118.274 118.274 123.483 -5.209 RESID 86 (V): HA 5.218 5.218 4.688 0.530 RESID 86 (V): CA 57.561 57.561 59.230 -1.669 RESID 86 (V): CB 35.493 35.493 33.667 1.826 RESID 86 (V): H 9.457 9.457 9.155 0.302 RESID 87 (P): HA 3.948 3.948 4.358 -0.410 RESID 87 (P): C 177.132 177.132 175.616 1.516 RESID 87 (P): CA 62.363 62.363 62.499 -0.136 RESID 87 (P): CB 30.658 30.658 31.192 -0.534 RESID 88 (K): N 124.554 124.554 125.341 -0.787 RESID 88 (K): HA 4.279 4.279 4.473 -0.194 RESID 88 (K): C 175.739 175.739 176.159 -0.420 RESID 88 (K): CA 55.650 55.650 55.315 0.335 RESID 88 (K): CB 34.698 34.698 34.920 -0.222 RESID 88 (K): H 8.119 8.119 8.460 -0.341 RESID 89 (A): N 130.786 130.786 128.828 1.958 RESID 89 (A): HA 3.970 3.970 3.958 0.012 RESID 89 (A): C 176.947 176.947 177.531 -0.584 RESID 89 (A): CA 53.190 53.190 54.005 -0.815 RESID 89 (A): CB 17.379 17.379 17.689 -0.310 RESID 89 (A): H 9.128 9.128 8.905 0.223 RESID 90 (G): N 106.698 106.698 106.715 -0.017 RESID 90 (G): C 173.352 173.352 173.036 0.316 RESID 90 (G): CA 45.586 45.586 45.143 0.443 RESID 90 (G): H 8.393 8.393 8.169 0.224 RESID 91 (A): N 125.038 125.038 122.291 2.747 RESID 91 (A): HA 4.577 4.577 4.582 -0.005 RESID 91 (A): C 175.940 175.940 174.186 1.754 RESID 91 (A): CA 50.462 50.462 51.198 -0.736 RESID 91 (A): CB 20.652 20.652 20.732 -0.080 RESID 91 (A): H 7.788 7.788 7.977 -0.189 RESID 92 (W): N 120.760 120.760 118.853 1.907 RESID 92 (W): HA 5.140 5.140 5.548 -0.408 RESID 92 (W): C 175.960 175.960 176.422 -0.462 RESID 92 (W): CA 56.851 56.851 56.123 0.728 RESID 92 (W): CB 32.673 32.673 31.705 0.968 RESID 92 (W): H 8.235 8.235 8.268 -0.033 RESID 93 (E): N 124.341 124.341 123.752 0.589 RESID 93 (E): HA 4.861 4.861 4.750 0.111 RESID 93 (E): C 175.515 175.515 175.506 0.009 RESID 93 (E): CA 54.779 54.779 54.775 0.004 RESID 93 (E): CB 33.192 33.192 32.900 0.292 RESID 93 (E): H 9.264 9.264 9.002 0.262 RESID 94 (E): N 126.987 126.987 129.582 -2.595 RESID 94 (E): HA 5.197 5.197 4.956 0.241 RESID 94 (E): C 177.604 177.604 177.276 0.328 RESID 94 (E): CA 56.604 56.604 56.356 0.248 RESID 94 (E): CB 30.078 30.078 29.783 0.295 RESID 94 (E): H 9.123 9.123 9.098 0.025 RESID 95 (V): N 122.004 122.004 122.909 -0.905 RESID 95 (V): HA 4.692 4.692 4.415 0.277 RESID 95 (V): C 175.719 175.719 174.549 1.170 RESID 95 (V): CA 61.335 61.335 60.805 0.530 RESID 95 (V): CB 33.265 33.265 31.749 1.516 RESID 95 (V): H 9.099 9.099 8.593 0.506 RESID 96 (G): N 107.961 107.961 106.698 1.263 RESID 96 (G): C 171.052 171.052 171.737 -0.685 RESID 96 (G): CA 46.112 46.112 44.757 1.355 RESID 96 (G): H 7.754 7.754 7.560 0.194 RESID 97 (R): N 117.467 117.467 121.273 -3.806 RESID 97 (R): HA 5.677 5.677 5.623 0.054 RESID 97 (R): C 174.403 174.403 175.181 -0.778 RESID 97 (R): CA 55.626 55.626 54.436 1.190 RESID 97 (R): CB 34.313 34.313 33.466 0.847 RESID 97 (R): H 8.489 8.489 8.455 0.034 RESID 98 (L): N 122.922 122.922 124.441 -1.519 RESID 98 (L): HA 4.925 4.925 4.880 0.045 RESID 98 (L): C 174.871 174.871 175.046 -0.175 RESID 98 (L): CA 53.971 53.971 54.199 -0.228 RESID 98 (L): CB 46.542 46.542 44.766 1.776 RESID 98 (L): H 9.504 9.504 9.078 0.426 RESID 99 (F): N 124.212 124.212 124.262 -0.050 RESID 99 (F): HA 5.648 5.648 5.961 -0.313 RESID 99 (F): CA 55.751 55.751 56.457 -0.706 RESID 99 (F): CB 41.232 41.232 42.969 -1.737 RESID 99 (F): H 9.146 9.146 8.822 0.325 RESID 100 (G): N 116.438 116.438 114.434 2.004 RESID 100 (G): C 173.343 173.343 172.747 0.596 RESID 100 (G): CA 43.436 43.436 44.299 -0.863 RESID 100 (G): H 8.464 8.464 7.069 1.395 RESID 101 (S): N 112.597 112.597 117.517 -4.920 RESID 101 (S): HA 4.616 4.616 4.519 0.097 RESID 101 (S): C 175.075 175.075 174.452 0.623 RESID 101 (S): CA 58.288 58.288 59.008 -0.720 RESID 101 (S): CB 64.305 64.305 63.844 0.461 RESID 101 (S): H 8.366 8.366 8.267 0.099 RESID 102 (R): N 119.662 119.662 126.659 -6.997 RESID 102 (R): HA 4.931 4.931 4.787 0.144 RESID 102 (R): CA 52.820 52.820 53.019 -0.199 RESID 102 (R): CB 31.442 31.442 31.567 -0.125 RESID 102 (R): H 7.767 7.767 7.951 -0.184 RESID 103 (P): HA 4.551 4.551 4.468 0.083 RESID 103 (P): C 177.345 177.345 177.379 -0.034 RESID 103 (P): CA 62.076 62.076 62.236 -0.160 RESID 103 (P): CB 32.868 32.868 32.602 0.266 RESID 104 (R): N 121.205 121.205 121.601 -0.396 RESID 104 (R): HA 3.932 3.932 3.926 0.006 RESID 104 (R): C 177.368 177.368 178.171 -0.803 RESID 104 (R): CA 60.911 60.911 59.835 1.076 RESID 104 (R): CB 30.164 30.164 29.990 0.174 RESID 104 (R): H 8.986 8.986 8.790 0.196 RESID 105 (A): N 119.508 119.508 120.330 -0.822 RESID 105 (A): HA 4.109 4.109 4.168 -0.058 RESID 105 (A): C 181.065 181.065 180.034 1.031 RESID 105 (A): CA 55.745 55.745 55.041 0.704 RESID 105 (A): CB 18.296 18.296 18.006 0.290 RESID 105 (A): H 9.033 9.033 8.601 0.431 RESID 106 (E): N 117.537 117.537 118.946 -1.409 RESID 106 (E): HA 4.129 4.129 4.133 -0.004 RESID 106 (E): C 178.041 178.041 178.913 -0.872 RESID 106 (E): CA 58.793 58.793 58.320 0.473 RESID 106 (E): CB 30.234 30.234 29.192 1.042 RESID 106 (E): H 7.201 7.201 7.819 -0.618 RESID 107 (F): N 120.721 120.721 121.770 -1.049 RESID 107 (F): HA 4.184 4.184 4.176 0.008 RESID 107 (F): C 177.235 177.235 177.297 -0.062 RESID 107 (F): CA 61.743 61.743 61.598 0.145 RESID 107 (F): CB 40.083 40.083 39.294 0.790 RESID 107 (F): H 8.555 8.555 8.175 0.380 RESID 108 (L): N 117.219 117.219 119.639 -2.420 RESID 108 (L): HA 3.831 3.831 3.720 0.111 RESID 108 (L): C 178.406 178.406 178.686 -0.280 RESID 108 (L): CA 58.484 58.484 57.752 0.732 RESID 108 (L): CB 42.152 42.152 41.302 0.850 RESID 108 (L): H 8.364 8.364 8.705 -0.341 RESID 109 (K): N 118.680 118.680 120.131 -1.451 RESID 109 (K): HA 3.901 3.901 3.832 0.069 RESID 109 (K): C 179.696 179.696 178.969 0.727 RESID 109 (K): CA 60.182 60.182 59.991 0.191 RESID 109 (K): CB 32.266 32.266 32.040 0.226 RESID 109 (K): H 7.330 7.330 7.764 -0.434 RESID 110 (E): N 119.802 119.802 118.907 0.895 RESID 110 (E): HA 3.961 3.961 3.912 0.049 RESID 110 (E): C 179.903 179.903 178.778 1.125 RESID 110 (E): CA 59.124 59.124 58.693 0.431 RESID 110 (E): CB 28.772 28.772 29.159 -0.387 RESID 110 (E): H 8.077 8.077 7.655 0.422 RESID 111 (L): N 120.129 120.129 120.429 -0.300 RESID 111 (L): HA 3.532 3.532 3.543 -0.011 RESID 111 (L): C 179.792 179.792 179.012 0.780 RESID 111 (L): CA 57.434 57.434 57.500 -0.066 RESID 111 (L): CB 42.728 42.728 41.082 1.646 RESID 111 (L): H 8.341 8.341 8.159 0.182 RESID 112 (R): N 118.350 118.350 118.634 -0.284 RESID 112 (R): HA 3.896 3.896 3.981 -0.085 RESID 112 (R): C 179.446 179.446 178.742 0.704 RESID 112 (R): CA 60.323 60.323 58.753 1.570 RESID 112 (R): CB 29.878 29.878 29.413 0.465 RESID 112 (R): H 8.166 8.166 8.436 -0.270 RESID 113 (Q): N 118.358 118.358 118.913 -0.555 RESID 113 (Q): HA 4.093 4.093 4.142 -0.049 RESID 113 (Q): C 179.137 179.137 178.847 0.290 RESID 113 (Q): CA 58.831 58.831 58.448 0.383 RESID 113 (Q): CB 28.470 28.470 28.100 0.370 RESID 113 (Q): H 7.842 7.842 7.932 -0.090 RESID 114 (V): N 120.174 120.174 121.362 -1.188 RESID 114 (V): HA 3.651 3.651 3.678 -0.027 RESID 114 (V): C 177.853 177.853 177.751 0.102 RESID 114 (V): CA 66.063 66.063 65.289 0.774 RESID 114 (V): CB 31.239 31.239 30.914 0.325 RESID 114 (V): H 7.947 7.947 7.955 -0.008 RESID 115 (C): N 117.549 117.549 118.403 -0.854 RESID 115 (C): HA 4.080 4.080 4.285 -0.205 RESID 115 (C): C 177.204 177.204 177.936 -0.732 RESID 115 (C): CA 63.574 63.574 63.650 -0.076 RESID 115 (C): CB 26.757 26.757 26.996 -0.239 RESID 115 (C): H 7.801 7.801 7.933 -0.132 RESID 116 (V): N 119.053 119.053 120.287 -1.234 RESID 116 (V): HA 3.853 3.853 3.658 0.195 RESID 116 (V): C 178.840 178.840 176.827 2.013 RESID 116 (V): CA 65.442 65.442 66.430 -0.988 RESID 116 (V): CB 31.908 31.908 31.387 0.521 RESID 116 (V): H 7.465 7.465 7.821 -0.356 RESID 117 (K): N 121.003 121.003 118.128 2.875 RESID 117 (K): HA 4.176 4.176 4.620 -0.444 RESID 117 (K): C 178.689 178.689 177.615 1.074 RESID 117 (K): CA 58.555 58.555 57.766 0.789 RESID 117 (K): CB 32.718 32.718 31.911 0.807 RESID 117 (K): H 7.915 7.915 7.477 0.438 RESID 118 (G): N 106.132 106.132 105.276 0.856 RESID 118 (G): C 174.909 174.909 174.883 0.026 RESID 118 (G): CA 45.964 45.964 46.097 -0.133 RESID 118 (G): H 8.472 8.472 7.472 1.000 RESID 119 (G): N 107.977 107.977 108.395 -0.418 RESID 119 (G): C 174.631 174.631 173.932 0.699 RESID 119 (G): CA 45.966 45.966 44.736 1.230 RESID 119 (G): H 7.791 7.791 7.648 0.143 RESID 120 (A): N 123.981 123.981 124.738 -0.757 RESID 120 (A): HA 4.413 4.413 4.742 -0.329 RESID 120 (A): C 178.143 178.143 175.443 2.700 RESID 120 (A): CA 52.816 52.816 51.154 1.663 RESID 120 (A): CB 19.102 19.102 19.718 -0.616 RESID 120 (A): H 8.171 8.171 8.096 0.075 RESID 121 (C): N 117.342 117.342 122.626 -5.284 RESID 121 (C): HA 4.510 4.510 4.806 -0.296 RESID 121 (C): C 175.318 175.318 174.885 0.433 RESID 121 (C): CA 58.974 58.974 57.514 1.460 RESID 121 (C): CB 28.109 28.109 28.135 -0.026 RESID 121 (C): H 8.200 8.200 8.452 -0.252 RESID 122 (G): N 110.351 110.351 114.005 -3.654 RESID 122 (G): C 174.299 174.299 174.877 -0.578 RESID 122 (G): CA 45.525 45.525 45.365 0.160 RESID 122 (G): H 8.367 8.367 8.343 0.024 RESID 123 (E): N 120.589 120.589 121.938 -1.349 RESID 123 (E): HA 4.307 4.307 3.831 0.476 RESID 123 (E): C 177.296 177.296 177.248 0.048 RESID 123 (E): CA 56.830 56.830 57.684 -0.854 RESID 123 (E): CB 30.461 30.461 28.419 2.042 RESID 123 (E): H 8.280 8.280 8.369 -0.089 RESID 124 (G): N 109.521 109.521 107.953 1.568 RESID 124 (G): C 174.189 174.189 174.108 0.081 RESID 124 (G): CA 45.540 45.540 45.710 -0.170 RESID 124 (G): H 8.465 8.465 8.352 0.113 RESID 125 (H): N 118.418 118.418 116.157 2.261 RESID 125 (H): CA 55.971 55.971 55.840 0.131 RESID 125 (H): CB 30.073 30.073 30.269 -0.196 RESID 125 (H): H 8.244 8.244 8.327 -0.083 N HA C CA CB H RESID 3 (L): ----- -0.452 -0.023 1.302 -2.757 ----- RESID 4 (R): 2.903 0.032 -1.018 0.602 2.572 -0.606 RESID 5 (W): -2.798 -0.085 0.023 -1.193 0.719 0.055 RESID 6 (Y): -1.736 -0.092 ----- 1.290 1.067 -0.387 RESID 7 (P): ----- 0.248 0.514 0.009 0.245 ----- RESID 8 (Y): -1.930 0.021 ----- -0.253 0.841 0.176 RESID 9 (P): ----- -0.068 1.599 0.326 -0.520 ----- RESID 10 (E): 0.588 -0.052 -0.376 0.281 1.413 -1.444 RESID 11 (A): -1.639 -0.340 -0.624 -0.820 0.684 -0.270 RESID 12 (L): -3.287 -0.150 0.419 0.416 -0.611 -0.247 RESID 13 (A): -2.211 -0.048 1.727 0.172 -0.125 -0.535 RESID 14 (L): 0.813 0.222 0.963 0.475 2.232 -0.286 RESID 15 (A): 1.013 -0.166 1.642 1.586 0.734 0.956 RESID 16 (Q): -3.006 -0.050 0.488 0.167 0.013 -0.131 RESID 17 (A): 1.122 -0.123 0.784 0.772 -0.634 -0.593 RESID 18 (H): -2.510 0.129 -0.930 -0.652 -0.593 0.142 RESID 19 (G): 4.189 ----- 0.661 2.279 ----- -0.770 RESID 20 (R): -1.993 0.311 -0.714 -0.806 2.784 0.562 RESID 21 (M): -1.474 0.272 0.628 1.039 0.399 -1.427 RESID 22 (V): -0.193 0.512 1.725 -0.752 2.433 -0.106 RESID 23 (M): -1.852 -0.292 -0.121 1.007 2.169 -0.490 RESID 24 (V): 0.176 0.183 0.218 0.137 0.495 0.595 RESID 25 (Y): -0.765 -0.162 -0.026 -2.263 -1.962 -0.011 RESID 26 (F): 0.629 -0.016 -0.511 1.512 -1.081 0.133 RESID 27 (H): -0.613 0.208 -0.490 -0.504 2.001 -0.170 RESID 28 (S): -1.830 -0.426 2.226 0.004 -1.143 -1.287 RESID 29 (E): 9.838 -0.114 0.467 0.233 0.122 0.949 RESID 30 (H): -1.945 0.182 -1.993 -2.791 -0.379 0.114 RESID 31 (C): 3.956 -0.050 2.211 0.360 2.406 -1.061 RESID 32 (P): ----- -0.434 3.763 1.091 1.628 ----- RESID 33 (Y): 7.128 0.084 1.824 -0.338 -0.155 0.903 RESID 34 (C): 9.313 -0.029 0.869 3.325 0.890 1.043 RESID 35 (Q): -1.782 0.042 ----- 0.615 0.245 -0.932 RESID 36 (Q): ----- 0.028 0.848 1.148 -0.288 ----- RESID 37 (M): -1.477 0.215 1.633 -2.013 -2.996 0.060 RESID 38 (N): 5.942 -0.081 1.250 0.971 -0.094 0.455 RESID 39 (T): -1.151 -0.147 1.789 0.436 0.695 0.586 RESID 40 (F): -0.788 0.462 -0.970 -0.593 1.868 0.974 RESID 41 (V): -0.989 0.530 -1.469 -0.181 2.418 0.003 RESID 42 (L): -0.410 -0.113 -1.597 0.719 -1.143 0.608 RESID 43 (S): -5.900 -0.034 0.817 -0.239 0.779 -0.657 RESID 44 (D): 2.477 0.224 -0.218 -0.978 1.464 -0.159 RESID 45 (P): ----- 0.067 0.351 0.404 0.316 ----- RESID 46 (G): 1.023 ----- 0.499 0.366 ----- -0.410 RESID 47 (V): 2.588 -0.040 -0.061 -0.009 0.931 0.360 RESID 48 (S): -1.666 -0.006 0.355 0.864 0.031 0.222 RESID 49 (R): -1.081 0.094 0.583 0.257 0.307 0.442 RESID 50 (L): 1.857 0.296 0.487 0.689 -0.039 -0.289 RESID 51 (L): -0.509 0.285 -0.181 0.800 1.815 0.667 RESID 52 (E): -1.449 0.128 0.290 0.051 1.099 0.028 RESID 53 (A): -1.957 0.249 2.684 -0.223 0.907 0.158 RESID 54 (R): -1.808 0.184 0.891 -0.122 3.368 -0.201 RESID 55 (F): -3.772 0.116 ----- -0.237 0.254 0.037 RESID 56 (V): -1.337 -0.061 0.517 1.464 1.229 -0.544 RESID 57 (V): -2.520 0.277 -0.153 0.662 0.638 1.377 RESID 58 (A): -2.930 0.037 -1.210 -0.823 0.866 -0.012 RESID 59 (S): -4.308 -0.272 -0.091 -1.851 0.883 -0.264 RESID 60 (V): 3.733 -0.336 -1.394 0.692 -0.303 0.139 RESID 61 (S): -3.145 0.070 3.412 -1.484 -1.016 -0.454 RESID 62 (V): -2.168 0.326 -1.999 -1.743 -1.269 0.083 RESID 63 (D): 2.004 0.155 -0.640 -0.608 0.067 -0.165 RESID 64 (T): -2.887 0.102 -0.524 -0.621 0.417 -0.106 RESID 65 (P): ----- -0.104 1.861 -0.028 0.179 ----- RESID 66 (E): 0.483 0.039 0.994 0.265 1.133 0.385 RESID 67 (G): 2.438 ----- 0.137 0.700 ----- 0.452 RESID 68 (Q): -0.011 0.057 0.799 0.022 -0.921 0.023 RESID 69 (E): 0.263 0.049 0.510 0.639 0.025 -0.664 RESID 70 (L): -0.309 0.086 0.162 -0.367 0.933 0.031 RESID 71 (A): 0.758 -0.353 0.419 -0.374 -0.777 0.136 RESID 72 (R): 0.896 0.068 2.881 1.298 0.315 -0.033 RESID 73 (R): 1.863 -0.116 0.372 0.419 -0.766 0.514 RESID 74 (Y): -2.465 -0.120 -0.913 -0.150 0.678 -0.498 RESID 75 (R): 2.855 -0.077 1.958 0.065 -0.568 0.033 RESID 76 (V): 0.047 -0.302 2.247 2.373 -1.601 0.148 RESID 77 (P): ----- -0.017 -0.103 0.961 -0.842 ----- RESID 78 (G): 0.001 ----- -1.824 -0.404 ----- -1.939 RESID 79 (T): -3.393 0.248 ----- -2.944 0.645 1.121 RESID 80 (P): ----- 0.264 1.118 0.377 3.247 ----- RESID 81 (T): -3.218 -0.142 -1.196 2.136 0.398 0.296 RESID 82 (F): -0.523 0.245 0.111 -0.402 0.103 0.171 RESID 83 (V): 0.713 0.070 -0.537 0.861 1.394 0.053 RESID 84 (F): -1.326 0.482 0.326 0.737 1.993 0.265 RESID 85 (L): -0.766 0.526 0.410 -0.396 3.606 0.395 RESID 86 (V): -5.209 0.530 ----- -1.669 1.826 0.302 RESID 87 (P): ----- -0.410 1.516 -0.136 -0.534 ----- RESID 88 (K): -0.787 -0.194 -0.420 0.335 -0.222 -0.341 RESID 89 (A): 1.958 0.012 -0.584 -0.815 -0.310 0.223 RESID 90 (G): -0.017 ----- 0.316 0.443 ----- 0.224 RESID 91 (A): 2.747 -0.005 1.754 -0.736 -0.080 -0.189 RESID 92 (W): 1.907 -0.408 -0.462 0.728 0.968 -0.033 RESID 93 (E): 0.589 0.111 0.009 0.004 0.292 0.262 RESID 94 (E): -2.595 0.241 0.328 0.248 0.295 0.025 RESID 95 (V): -0.905 0.277 1.170 0.530 1.516 0.506 RESID 96 (G): 1.263 ----- -0.685 1.355 ----- 0.194 RESID 97 (R): -3.806 0.054 -0.778 1.190 0.847 0.034 RESID 98 (L): -1.519 0.045 -0.175 -0.228 1.776 0.426 RESID 99 (F): -0.050 -0.313 ----- -0.706 -1.737 0.325 RESID 100 (G): 2.004 ----- 0.596 -0.863 ----- 1.395 RESID 101 (S): -4.920 0.097 0.623 -0.720 0.461 0.099 RESID 102 (R): -6.997 0.144 ----- -0.199 -0.125 -0.184 RESID 103 (P): ----- 0.083 -0.034 -0.160 0.266 ----- RESID 104 (R): -0.396 0.006 -0.803 1.076 0.174 0.196 RESID 105 (A): -0.822 -0.058 1.031 0.704 0.290 0.431 RESID 106 (E): -1.409 -0.004 -0.872 0.473 1.042 -0.618 RESID 107 (F): -1.049 0.008 -0.062 0.145 0.790 0.380 RESID 108 (L): -2.420 0.111 -0.280 0.732 0.850 -0.341 RESID 109 (K): -1.451 0.069 0.727 0.191 0.226 -0.434 RESID 110 (E): 0.895 0.049 1.125 0.431 -0.387 0.422 RESID 111 (L): -0.300 -0.011 0.780 -0.066 1.646 0.182 RESID 112 (R): -0.284 -0.085 0.704 1.570 0.465 -0.270 RESID 113 (Q): -0.555 -0.049 0.290 0.383 0.370 -0.090 RESID 114 (V): -1.188 -0.027 0.102 0.774 0.325 -0.008 RESID 115 (C): -0.854 -0.205 -0.732 -0.076 -0.239 -0.132 RESID 116 (V): -1.234 0.195 2.013 -0.988 0.521 -0.356 RESID 117 (K): 2.875 -0.444 1.074 0.789 0.807 0.438 RESID 118 (G): 0.856 ----- 0.026 -0.133 ----- 1.000 RESID 119 (G): -0.418 ----- 0.699 1.230 ----- 0.143 RESID 120 (A): -0.757 -0.329 2.700 1.663 -0.616 0.075 RESID 121 (C): -5.284 -0.296 0.433 1.460 -0.026 -0.252 RESID 122 (G): -3.654 ----- -0.578 0.160 ----- 0.024 RESID 123 (E): -1.349 0.476 0.048 -0.854 2.042 -0.089 RESID 124 (G): 1.568 ----- 0.081 -0.170 ----- 0.113 RESID 125 (H): 2.261 ----- ----- 0.131 -0.196 -0.083 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 112 Average Difference: 0.406 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 134 Average Difference: -0.040 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 114 Average Difference: -0.379 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 124 Average Difference: -0.158 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 113 Average Difference: -0.448 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 112 Average Difference: -0.024 +/- 0.545 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.616 -0.566 RESID 2 (S): CA 57.351 57.351 57.952 -0.601 RESID 2 (S): CB 63.259 63.259 64.106 -0.847 RESID 3 (L): HA 4.302 4.302 4.366 -0.064 RESID 3 (L): C 175.706 175.706 177.531 -1.825 RESID 3 (L): CA 55.286 55.286 55.565 -0.279 RESID 3 (L): CB 42.920 42.920 42.866 0.054 RESID 4 (R): N 127.222 127.222 125.626 1.596 RESID 4 (R): HA 4.318 4.318 4.152 0.166 RESID 4 (R): C 173.862 173.862 174.818 -0.956 RESID 4 (R): CA 54.980 54.980 54.679 0.301 RESID 4 (R): CB 31.326 31.326 28.585 2.741 RESID 4 (R): H 8.502 8.502 8.331 0.171 RESID 5 (W): N 123.052 123.052 125.797 -2.745 RESID 5 (W): HA 5.000 5.000 5.238 -0.238 RESID 5 (W): C 176.309 176.309 176.104 0.205 RESID 5 (W): CA 54.681 54.681 55.374 -0.693 RESID 5 (W): CB 30.890 30.890 29.797 1.093 RESID 5 (W): H 8.184 8.184 8.052 0.132 RESID 6 (Y): N 120.957 120.957 122.707 -1.750 RESID 6 (Y): HA 4.979 4.979 5.071 -0.092 RESID 6 (Y): CA 57.184 57.184 55.771 1.413 RESID 6 (Y): CB 41.337 41.337 40.701 0.636 RESID 6 (Y): H 8.818 8.818 9.326 -0.508 RESID 7 (P): HA 4.910 4.910 4.595 0.315 RESID 7 (P): C 177.869 177.869 177.535 0.334 RESID 7 (P): CA 62.578 62.578 62.633 -0.055 RESID 7 (P): CB 32.945 32.945 32.659 0.286 RESID 8 (Y): N 122.256 122.256 123.231 -0.975 RESID 8 (Y): HA 4.043 4.043 4.052 -0.009 RESID 8 (Y): CA 64.075 64.075 64.181 -0.106 RESID 8 (Y): CB 36.854 36.854 36.222 0.632 RESID 8 (Y): H 9.408 9.408 9.148 0.260 RESID 9 (P): HA 4.042 4.042 4.123 -0.081 RESID 9 (P): C 180.472 180.472 178.788 1.684 RESID 9 (P): CA 66.386 66.386 65.751 0.635 RESID 9 (P): CB 30.526 30.526 31.267 -0.741 RESID 10 (E): N 118.047 118.047 118.394 -0.347 RESID 10 (E): HA 4.054 4.054 4.066 -0.012 RESID 10 (E): C 178.293 178.293 178.224 0.069 RESID 10 (E): CA 59.030 59.030 59.233 -0.203 RESID 10 (E): CB 30.309 30.309 29.367 0.942 RESID 10 (E): H 7.093 7.093 8.565 -1.472 RESID 11 (A): N 121.740 121.740 123.128 -1.388 RESID 11 (A): HA 3.621 3.621 4.027 -0.406 RESID 11 (A): C 178.890 178.890 179.513 -0.623 RESID 11 (A): CA 54.519 54.519 55.420 -0.901 RESID 11 (A): CB 19.045 19.045 18.529 0.516 RESID 11 (A): H 8.447 8.447 8.664 -0.217 RESID 12 (L): N 115.622 115.622 118.882 -3.260 RESID 12 (L): HA 3.451 3.451 3.637 -0.186 RESID 12 (L): C 179.331 179.331 179.026 0.305 RESID 12 (L): CA 58.523 58.523 58.041 0.482 RESID 12 (L): CB 40.445 40.445 40.928 -0.483 RESID 12 (L): H 7.354 7.354 7.746 -0.392 RESID 13 (A): N 120.240 120.240 122.236 -1.996 RESID 13 (A): HA 4.175 4.175 4.170 0.005 RESID 13 (A): C 181.630 181.630 179.726 1.904 RESID 13 (A): CA 55.325 55.325 55.064 0.261 RESID 13 (A): CB 18.155 18.155 18.204 -0.049 RESID 13 (A): H 7.201 7.201 7.646 -0.445 RESID 14 (L): N 120.757 120.757 120.929 -0.172 RESID 14 (L): HA 4.087 4.087 4.126 -0.039 RESID 14 (L): C 179.635 179.635 178.977 0.658 RESID 14 (L): CA 57.688 57.688 57.898 -0.210 RESID 14 (L): CB 42.792 42.792 41.742 1.050 RESID 14 (L): H 8.202 8.202 8.243 -0.041 RESID 15 (A): N 121.483 121.483 120.620 0.863 RESID 15 (A): HA 3.874 3.874 3.973 -0.099 RESID 15 (A): C 180.839 180.839 179.528 1.311 RESID 15 (A): CA 56.248 56.248 55.469 0.779 RESID 15 (A): CB 19.636 19.636 18.348 1.288 RESID 15 (A): H 8.594 8.594 8.288 0.306 RESID 16 (Q): N 117.131 117.131 119.447 -2.316 RESID 16 (Q): HA 3.969 3.969 4.075 -0.106 RESID 16 (Q): C 178.701 178.701 178.065 0.636 RESID 16 (Q): CA 59.153 59.153 58.831 0.322 RESID 16 (Q): CB 28.879 28.879 28.655 0.224 RESID 16 (Q): H 8.609 8.609 8.307 0.302 RESID 17 (A): N 120.088 120.088 119.365 0.723 RESID 17 (A): HA 4.119 4.119 4.145 -0.026 RESID 17 (A): C 179.305 179.305 178.590 0.715 RESID 17 (A): CA 54.619 54.619 53.735 0.884 RESID 17 (A): CB 18.263 18.263 18.915 -0.652 RESID 17 (A): H 7.635 7.635 8.132 -0.497 RESID 18 (H): N 111.636 111.636 113.127 -1.491 RESID 18 (H): HA 4.812 4.812 4.747 0.065 RESID 18 (H): C 175.021 175.021 176.113 -1.092 RESID 18 (H): CA 55.537 55.537 56.442 -0.905 RESID 18 (H): CB 31.211 31.211 31.809 -0.598 RESID 18 (H): H 7.728 7.728 7.698 0.030 RESID 19 (G): N 111.899 111.899 108.951 2.948 RESID 19 (G): C 175.071 175.071 174.551 0.520 RESID 19 (G): CA 47.655 47.655 45.852 1.803 RESID 19 (G): H 7.886 7.886 8.603 -0.717 RESID 20 (R): N 118.442 118.442 120.576 -2.134 RESID 20 (R): HA 4.611 4.611 4.179 0.432 RESID 20 (R): C 174.586 174.586 175.667 -1.081 RESID 20 (R): CA 54.512 54.512 56.128 -1.616 RESID 20 (R): CB 34.275 34.275 31.167 3.108 RESID 20 (R): H 8.239 8.239 7.622 0.617 RESID 21 (M): N 115.457 115.457 117.379 -1.922 RESID 21 (M): HA 4.870 4.870 4.633 0.237 RESID 21 (M): C 175.707 175.707 175.582 0.125 RESID 21 (M): CA 56.111 56.111 55.159 0.952 RESID 21 (M): CB 35.717 35.717 35.616 0.101 RESID 21 (M): H 7.193 7.193 8.573 -1.380 RESID 22 (V): N 119.607 119.607 119.743 -0.136 RESID 22 (V): HA 5.310 5.310 4.671 0.639 RESID 22 (V): C 176.506 176.506 174.825 1.681 RESID 22 (V): CA 60.429 60.429 61.329 -0.900 RESID 22 (V): CB 35.658 35.658 33.193 2.465 RESID 22 (V): H 9.034 9.034 9.208 -0.174 RESID 23 (M): N 126.309 126.309 129.721 -3.412 RESID 23 (M): HA 4.878 4.878 4.645 0.233 RESID 23 (M): C 173.960 173.960 173.940 0.020 RESID 23 (M): CA 54.184 54.184 53.066 1.117 RESID 23 (M): CB 36.920 36.920 33.047 3.873 RESID 23 (M): H 8.704 8.704 9.122 -0.418 RESID 24 (V): N 128.959 128.959 129.654 -0.695 RESID 24 (V): HA 4.338 4.338 4.105 0.233 RESID 24 (V): C 174.245 174.245 174.095 0.150 RESID 24 (V): CA 61.753 61.753 62.278 -0.525 RESID 24 (V): CB 31.821 31.821 31.314 0.507 RESID 24 (V): H 9.908 9.908 9.060 0.848 RESID 25 (Y): N 129.726 129.726 130.489 -0.763 RESID 25 (Y): HA 5.227 5.227 5.082 0.145 RESID 25 (Y): C 173.393 173.393 173.928 -0.535 RESID 25 (Y): CA 53.083 53.083 55.620 -2.537 RESID 25 (Y): CB 39.518 39.518 39.883 -0.365 RESID 25 (Y): H 9.031 9.031 9.049 -0.018 RESID 26 (F): N 126.719 126.719 128.278 -1.559 RESID 26 (F): HA 5.095 5.095 4.564 0.531 RESID 26 (F): C 174.151 174.151 174.964 -0.813 RESID 26 (F): CA 57.438 57.438 57.326 0.112 RESID 26 (F): CB 39.624 39.624 37.965 1.659 RESID 26 (F): H 9.162 9.162 8.866 0.296 RESID 27 (H): N 118.311 118.311 120.331 -2.020 RESID 27 (H): HA 5.162 5.162 4.709 0.453 RESID 27 (H): C 173.044 173.044 173.555 -0.511 RESID 27 (H): CA 53.460 53.460 53.656 -0.196 RESID 27 (H): CB 35.088 35.088 31.495 3.593 RESID 27 (H): H 8.168 8.168 8.758 -0.590 RESID 28 (S): N 112.150 112.150 117.903 -5.753 RESID 28 (S): HA 4.790 4.790 4.674 0.116 RESID 28 (S): C 176.815 176.815 174.266 2.549 RESID 28 (S): CA 56.260 56.260 57.207 -0.947 RESID 28 (S): CB 65.470 65.470 66.189 -0.719 RESID 28 (S): H 7.545 7.545 8.667 -1.122 RESID 29 (E): N 130.603 130.603 125.133 5.470 RESID 29 (E): HA 4.100 4.100 3.952 0.148 RESID 29 (E): C 176.980 176.980 176.127 0.853 RESID 29 (E): CA 58.670 58.670 59.324 -0.654 RESID 29 (E): CB 29.639 29.639 29.684 -0.045 RESID 29 (E): H 9.681 9.681 9.441 0.240 RESID 30 (H): N 114.752 114.752 116.237 -1.485 RESID 30 (H): HA 4.694 4.694 4.765 -0.071 RESID 30 (H): C 173.679 173.679 174.798 -1.119 RESID 30 (H): CA 54.393 54.393 54.263 0.130 RESID 30 (H): CB 29.372 29.372 28.685 0.687 RESID 30 (H): H 8.226 8.226 8.394 -0.168 RESID 31 (C): N 124.685 124.685 119.939 4.746 RESID 31 (C): HA 4.946 4.946 5.008 -0.062 RESID 31 (C): C 175.771 175.771 174.281 1.490 RESID 31 (C): CA 56.116 56.116 54.793 1.323 RESID 31 (C): CB 31.415 31.415 27.587 3.828 RESID 31 (C): H 7.091 7.091 7.691 -0.600 RESID 32 (P): HA 4.334 4.334 4.740 -0.406 RESID 32 (P): C 179.352 179.352 176.302 3.050 RESID 32 (P): CA 64.193 64.193 63.585 0.608 RESID 32 (P): CB 32.072 32.072 32.292 -0.220 RESID 33 (Y): N 125.092 125.092 117.405 7.687 RESID 33 (Y): HA 4.495 4.495 4.474 0.021 RESID 33 (Y): C 179.457 179.457 177.637 1.820 RESID 33 (Y): CA 60.880 60.880 61.347 -0.467 RESID 33 (Y): CB 38.345 38.345 38.806 -0.461 RESID 33 (Y): H 8.621 8.621 8.040 0.581 RESID 34 (C): N 127.272 127.272 116.483 10.789 RESID 34 (C): HA 4.335 4.335 4.455 -0.120 RESID 34 (C): C 176.672 176.672 176.268 0.404 RESID 34 (C): CA 64.159 64.159 60.476 3.683 RESID 34 (C): CB 28.877 28.877 28.510 0.367 RESID 34 (C): H 9.440 9.440 8.486 0.954 RESID 35 (Q): N 118.373 118.373 119.820 -1.447 RESID 35 (Q): HA 4.059 4.059 3.961 0.098 RESID 35 (Q): CA 59.374 59.374 58.710 0.664 RESID 35 (Q): CB 27.576 27.576 27.381 0.195 RESID 35 (Q): H 7.866 7.866 8.604 -0.738 RESID 36 (Q): HA 4.246 4.246 4.245 0.001 RESID 36 (Q): C 178.881 178.881 177.961 0.920 RESID 36 (Q): CA 59.626 59.626 58.317 1.309 RESID 36 (Q): CB 28.605 28.605 28.879 -0.274 RESID 37 (M): N 117.759 117.759 119.434 -1.675 RESID 37 (M): HA 4.488 4.488 4.337 0.151 RESID 37 (M): C 179.838 179.838 177.317 2.521 RESID 37 (M): CA 57.229 57.229 59.013 -1.784 RESID 37 (M): CB 29.983 29.983 32.738 -2.755 RESID 37 (M): H 8.125 8.125 7.574 0.551 RESID 38 (N): N 122.249 122.249 118.659 3.590 RESID 38 (N): HA 4.362 4.362 4.498 -0.136 RESID 38 (N): C 177.355 177.355 176.326 1.029 RESID 38 (N): CA 56.435 56.435 55.648 0.787 RESID 38 (N): CB 37.512 37.512 37.381 0.131 RESID 38 (N): H 9.245 9.245 8.945 0.300 RESID 39 (T): N 113.554 113.554 115.017 -1.463 RESID 39 (T): HA 3.853 3.853 3.904 -0.051 RESID 39 (T): C 176.277 176.277 174.673 1.604 RESID 39 (T): CA 65.843 65.843 65.854 -0.011 RESID 39 (T): CB 69.595 69.595 68.733 0.862 RESID 39 (T): H 8.034 8.034 7.783 0.251 RESID 40 (F): N 116.394 116.394 117.299 -0.905 RESID 40 (F): HA 4.820 4.820 4.340 0.480 RESID 40 (F): C 176.255 176.255 177.228 -0.973 RESID 40 (F): CA 59.715 59.715 60.598 -0.883 RESID 40 (F): CB 40.885 40.885 38.769 2.116 RESID 40 (F): H 8.309 8.309 7.277 1.032 RESID 41 (V): N 117.246 117.246 118.919 -1.673 RESID 41 (V): HA 4.306 4.306 3.711 0.595 RESID 41 (V): C 176.704 176.704 178.432 -1.728 RESID 41 (V): CA 65.839 65.839 66.241 -0.402 RESID 41 (V): CB 33.639 33.639 31.284 2.355 RESID 41 (V): H 7.678 7.678 7.614 0.064 RESID 42 (L): N 117.179 117.179 117.324 -0.145 RESID 42 (L): HA 3.948 3.948 4.029 -0.081 RESID 42 (L): C 175.837 175.837 177.131 -1.294 RESID 42 (L): CA 57.296 57.296 55.839 1.457 RESID 42 (L): CB 41.115 41.115 41.592 -0.477 RESID 42 (L): H 8.882 8.882 8.315 0.567 RESID 43 (S): N 105.494 105.494 111.569 -6.075 RESID 43 (S): HA 4.408 4.408 4.402 0.006 RESID 43 (S): C 175.397 175.397 174.167 1.230 RESID 43 (S): CA 57.144 57.144 57.694 -0.550 RESID 43 (S): CB 64.117 64.117 63.552 0.565 RESID 43 (S): H 6.785 6.785 7.360 -0.575 RESID 44 (D): N 126.617 126.617 124.317 2.300 RESID 44 (D): HA 4.811 4.811 4.627 0.184 RESID 44 (D): C 175.644 175.644 175.933 -0.289 RESID 44 (D): CA 52.673 52.673 53.668 -0.995 RESID 44 (D): CB 43.673 43.673 41.941 1.732 RESID 44 (D): H 7.443 7.443 7.357 0.086 RESID 45 (P): HA 4.352 4.352 4.206 0.146 RESID 45 (P): C 178.792 178.792 178.510 0.282 RESID 45 (P): CA 65.759 65.759 65.454 0.305 RESID 45 (P): CB 32.339 32.339 32.010 0.329 RESID 46 (G): N 107.270 107.270 105.322 1.948 RESID 46 (G): C 176.799 176.799 176.420 0.379 RESID 46 (G): CA 47.028 47.028 47.057 -0.029 RESID 46 (G): H 8.161 8.161 8.018 0.143 RESID 47 (V): N 124.473 124.473 122.639 1.834 RESID 47 (V): HA 3.595 3.595 3.657 -0.062 RESID 47 (V): C 177.886 177.886 178.209 -0.323 RESID 47 (V): CA 66.500 66.500 66.582 -0.082 RESID 47 (V): CB 32.425 32.425 31.635 0.790 RESID 47 (V): H 8.344 8.344 7.861 0.483 RESID 48 (S): N 113.807 113.807 115.902 -2.095 RESID 48 (S): HA 4.053 4.053 4.108 -0.055 RESID 48 (S): C 176.889 176.889 176.718 0.171 RESID 48 (S): CA 62.777 62.777 62.618 0.159 RESID 48 (S): CB 62.884 62.884 62.900 -0.016 RESID 48 (S): H 9.023 9.023 8.449 0.574 RESID 49 (R): N 119.875 119.875 120.875 -1.000 RESID 49 (R): HA 4.164 4.164 4.187 -0.023 RESID 49 (R): C 179.398 179.398 178.737 0.661 RESID 49 (R): CA 59.558 59.558 58.739 0.819 RESID 49 (R): CB 30.247 30.247 30.151 0.096 RESID 49 (R): H 8.081 8.081 8.444 -0.363 RESID 50 (L): N 121.717 121.717 120.923 0.794 RESID 50 (L): HA 4.379 4.379 4.108 0.271 RESID 50 (L): C 179.482 179.482 178.685 0.797 RESID 50 (L): CA 58.206 58.206 57.672 0.534 RESID 50 (L): CB 41.835 41.835 41.824 0.011 RESID 50 (L): H 7.291 7.291 7.710 -0.419 RESID 51 (L): N 118.677 118.677 119.513 -0.836 RESID 51 (L): HA 4.290 4.290 4.237 0.053 RESID 51 (L): C 179.233 179.233 179.464 -0.231 RESID 51 (L): CA 58.343 58.343 57.361 0.982 RESID 51 (L): CB 42.386 42.386 40.270 2.116 RESID 51 (L): H 8.358 8.358 7.640 0.718 RESID 52 (E): N 116.437 116.437 118.297 -1.860 RESID 52 (E): HA 4.168 4.168 3.977 0.191 RESID 52 (E): C 178.898 178.898 178.630 0.268 RESID 52 (E): CA 58.993 58.993 59.173 -0.180 RESID 52 (E): CB 30.205 30.205 29.201 1.004 RESID 52 (E): H 8.715 8.715 8.619 0.096 RESID 53 (A): N 119.092 119.092 120.375 -1.283 RESID 53 (A): HA 4.427 4.427 4.165 0.262 RESID 53 (A): C 180.298 180.298 177.870 2.428 RESID 53 (A): CA 54.563 54.563 54.904 -0.341 RESID 53 (A): CB 20.218 20.218 19.405 0.813 RESID 53 (A): H 7.782 7.782 7.751 0.031 RESID 54 (R): N 111.562 111.562 113.368 -1.806 RESID 54 (R): HA 4.655 4.655 4.422 0.233 RESID 54 (R): C 175.560 175.560 174.280 1.280 RESID 54 (R): CA 55.031 55.031 55.191 -0.160 RESID 54 (R): CB 33.337 33.337 29.821 3.516 RESID 54 (R): H 7.740 7.740 7.732 0.008 RESID 55 (F): N 117.038 117.038 120.629 -3.591 RESID 55 (F): HA 5.662 5.662 5.552 0.110 RESID 55 (F): CA 56.828 56.828 57.204 -0.376 RESID 55 (F): CB 43.282 43.282 43.373 -0.091 RESID 55 (F): H 8.555 8.555 8.533 0.022 RESID 56 (V): N 121.038 121.038 123.081 -2.043 RESID 56 (V): HA 4.325 4.325 4.286 0.039 RESID 56 (V): C 175.305 175.305 175.039 0.266 RESID 56 (V): CA 62.946 62.946 61.438 1.508 RESID 56 (V): CB 34.505 34.505 32.807 1.698 RESID 56 (V): H 8.817 8.817 9.426 -0.609 RESID 57 (V): N 125.781 125.781 129.507 -3.726 RESID 57 (V): HA 4.976 4.976 4.456 0.520 RESID 57 (V): C 174.535 174.535 174.728 -0.193 RESID 57 (V): CA 61.390 61.390 61.457 -0.067 RESID 57 (V): CB 32.936 32.936 31.868 1.068 RESID 57 (V): H 9.498 9.498 8.197 1.301 RESID 58 (A): N 128.137 128.137 131.115 -2.978 RESID 58 (A): HA 5.621 5.621 5.573 0.048 RESID 58 (A): C 175.953 175.953 176.586 -0.633 RESID 58 (A): CA 48.764 48.764 49.730 -0.966 RESID 58 (A): CB 21.715 21.715 20.313 1.402 RESID 58 (A): H 9.062 9.062 9.176 -0.114 RESID 59 (S): N 117.343 117.343 120.911 -3.568 RESID 59 (S): HA 4.693 4.693 5.120 -0.427 RESID 59 (S): C 174.092 174.092 174.306 -0.214 RESID 59 (S): CA 56.135 56.135 57.899 -1.764 RESID 59 (S): CB 63.731 63.731 63.730 0.001 RESID 59 (S): H 8.676 8.676 8.547 0.129 RESID 60 (V): N 129.829 129.829 130.126 -0.297 RESID 60 (V): HA 3.929 3.929 4.267 -0.338 RESID 60 (V): C 172.999 172.999 174.153 -1.154 RESID 60 (V): CA 61.522 61.522 60.893 0.629 RESID 60 (V): CB 33.335 33.335 33.771 -0.436 RESID 60 (V): H 8.716 8.716 8.717 -0.001 RESID 61 (S): N 119.457 119.457 122.567 -3.110 RESID 61 (S): HA 4.211 4.211 4.578 -0.367 RESID 61 (S): C 178.511 178.511 176.131 2.380 RESID 61 (S): CA 55.404 55.404 56.570 -1.166 RESID 61 (S): CB 63.080 63.080 63.538 -0.458 RESID 61 (S): H 8.250 8.250 8.700 -0.451 RESID 62 (V): N 123.331 123.331 119.941 3.390 RESID 62 (V): HA 4.041 4.041 3.989 0.052 RESID 62 (V): C 174.434 174.434 175.778 -1.344 RESID 62 (V): CA 62.777 62.777 63.468 -0.691 RESID 62 (V): CB 29.867 29.867 31.274 -1.407 RESID 62 (V): H 8.954 8.954 7.875 1.079 RESID 63 (D): N 119.953 119.953 118.705 1.248 RESID 63 (D): HA 4.719 4.719 4.525 0.194 RESID 63 (D): C 175.930 175.930 176.857 -0.927 RESID 63 (D): CA 54.930 54.930 56.309 -1.379 RESID 63 (D): CB 41.218 41.218 41.015 0.203 RESID 63 (D): H 7.966 7.966 8.501 -0.535 RESID 64 (T): N 108.822 108.822 112.798 -3.976 RESID 64 (T): HA 4.963 4.963 4.816 0.147 RESID 64 (T): C 173.012 173.012 174.105 -1.093 RESID 64 (T): CA 58.176 58.176 59.109 -0.933 RESID 64 (T): CB 70.326 70.326 70.046 0.280 RESID 64 (T): H 7.315 7.315 7.418 -0.103 RESID 65 (P): HA 4.288 4.288 4.073 0.215 RESID 65 (P): C 180.307 180.307 178.661 1.646 RESID 65 (P): CA 65.841 65.841 66.265 -0.424 RESID 65 (P): CB 31.961 31.961 31.349 0.612 RESID 66 (E): N 118.398 118.398 118.711 -0.313 RESID 66 (E): HA 4.161 4.161 4.109 0.052 RESID 66 (E): C 179.940 179.940 178.886 1.054 RESID 66 (E): CA 59.939 59.939 59.607 0.332 RESID 66 (E): CB 28.871 28.871 27.664 1.207 RESID 66 (E): H 9.304 9.304 8.899 0.405 RESID 67 (G): N 110.592 110.592 109.280 1.312 RESID 67 (G): C 176.529 176.529 176.422 0.107 RESID 67 (G): CA 46.864 46.864 46.374 0.490 RESID 67 (G): H 8.172 8.172 8.332 -0.160 RESID 68 (Q): N 121.948 121.948 122.066 -0.118 RESID 68 (Q): HA 4.013 4.013 4.107 -0.094 RESID 68 (Q): C 179.366 179.366 178.454 0.912 RESID 68 (Q): CA 59.191 59.191 58.777 0.414 RESID 68 (Q): CB 27.934 27.934 28.868 -0.934 RESID 68 (Q): H 8.504 8.504 8.760 -0.256 RESID 69 (E): N 120.280 120.280 121.408 -1.128 RESID 69 (E): HA 4.170 4.170 4.079 0.091 RESID 69 (E): C 179.360 179.360 178.836 0.524 RESID 69 (E): CA 59.490 59.490 59.178 0.312 RESID 69 (E): CB 28.931 28.931 29.124 -0.193 RESID 69 (E): H 7.815 7.815 8.214 -0.399 RESID 70 (L): N 121.041 121.041 120.357 0.684 RESID 70 (L): HA 4.116 4.116 4.148 -0.032 RESID 70 (L): C 178.961 178.961 179.201 -0.240 RESID 70 (L): CA 58.193 58.193 58.360 -0.167 RESID 70 (L): CB 42.727 42.727 41.351 1.376 RESID 70 (L): H 7.758 7.758 7.976 -0.218 RESID 71 (A): N 122.094 122.094 123.030 -0.936 RESID 71 (A): HA 3.573 3.573 4.208 -0.635 RESID 71 (A): C 179.966 179.966 179.694 0.272 RESID 71 (A): CA 55.038 55.038 55.261 -0.223 RESID 71 (A): CB 17.419 17.419 18.546 -1.127 RESID 71 (A): H 8.745 8.745 8.666 0.079 RESID 72 (R): N 118.463 118.463 117.741 0.722 RESID 72 (R): HA 4.121 4.121 4.014 0.107 RESID 72 (R): C 180.905 180.905 178.134 2.771 RESID 72 (R): CA 59.524 59.524 58.892 0.631 RESID 72 (R): CB 30.302 30.302 29.820 0.482 RESID 72 (R): H 7.862 7.862 8.302 -0.440 RESID 73 (R): N 122.223 122.223 120.800 1.423 RESID 73 (R): HA 3.958 3.958 4.152 -0.194 RESID 73 (R): C 178.562 178.562 178.246 0.316 RESID 73 (R): CA 59.538 59.538 58.651 0.887 RESID 73 (R): CB 30.191 30.191 30.663 -0.472 RESID 73 (R): H 8.189 8.189 7.872 0.317 RESID 74 (Y): N 114.319 114.319 116.593 -2.274 RESID 74 (Y): HA 4.401 4.401 4.522 -0.121 RESID 74 (Y): C 174.321 174.321 175.742 -1.421 RESID 74 (Y): CA 59.784 59.784 59.460 0.324 RESID 74 (Y): CB 39.264 39.264 38.933 0.331 RESID 74 (Y): H 8.047 8.047 8.530 -0.483 RESID 75 (R): N 119.572 119.572 114.791 4.781 RESID 75 (R): HA 3.869 3.869 3.928 -0.059 RESID 75 (R): C 175.880 175.880 175.207 0.673 RESID 75 (R): CA 56.840 56.840 56.936 -0.096 RESID 75 (R): CB 26.508 26.508 26.552 -0.044 RESID 75 (R): H 7.865 7.865 7.783 0.082 RESID 76 (V): N 119.885 119.885 120.159 -0.274 RESID 76 (V): HA 3.791 3.791 4.109 -0.318 RESID 76 (V): C 176.374 176.374 174.547 1.827 RESID 76 (V): CA 60.756 60.756 59.999 0.756 RESID 76 (V): CB 31.913 31.913 31.881 0.032 RESID 76 (V): H 8.024 8.024 7.600 0.424 RESID 77 (P): HA 4.397 4.397 4.453 -0.056 RESID 77 (P): C 175.829 175.829 176.024 -0.195 RESID 77 (P): CA 63.462 63.462 63.390 0.072 RESID 77 (P): CB 31.757 31.757 32.274 -0.517 RESID 78 (G): N 105.453 105.453 104.442 1.011 RESID 78 (G): C 171.794 171.794 173.450 -1.656 RESID 78 (G): CA 44.609 44.609 45.464 -0.855 RESID 78 (G): H 6.725 6.725 7.912 -1.187 RESID 79 (T): N 110.056 110.056 116.140 -6.084 RESID 79 (T): HA 4.886 4.886 4.724 0.162 RESID 79 (T): CA 57.957 57.957 62.782 -4.825 RESID 79 (T): CB 70.685 70.685 69.466 1.219 RESID 79 (T): H 8.771 8.771 7.868 0.903 RESID 80 (P): HA 5.079 5.079 4.692 0.387 RESID 80 (P): C 176.536 176.536 175.470 1.066 RESID 80 (P): CA 62.559 62.559 62.564 -0.005 RESID 80 (P): CB 35.671 35.671 32.772 2.899 RESID 81 (T): N 116.755 116.755 113.457 3.298 RESID 81 (T): HA 5.425 5.425 4.307 1.118 RESID 81 (T): C 171.960 171.960 172.959 -0.999 RESID 81 (T): CA 63.540 63.540 61.311 2.229 RESID 81 (T): CB 71.840 71.840 71.879 -0.039 RESID 81 (T): H 8.176 8.176 7.718 0.458 RESID 82 (F): N 126.263 126.263 123.535 2.728 RESID 82 (F): HA 5.636 5.636 5.436 0.200 RESID 82 (F): C 174.738 174.738 174.478 0.260 RESID 82 (F): CA 55.770 55.770 55.746 0.024 RESID 82 (F): CB 41.280 41.280 41.095 0.185 RESID 82 (F): H 9.540 9.540 9.081 0.459 RESID 83 (V): N 123.703 123.703 122.218 1.485 RESID 83 (V): HA 4.541 4.541 4.787 -0.246 RESID 83 (V): C 174.159 174.159 174.569 -0.410 RESID 83 (V): CA 62.029 62.029 61.697 0.332 RESID 83 (V): CB 35.107 35.107 34.143 0.964 RESID 83 (V): H 9.208 9.208 9.104 0.104 RESID 84 (F): N 126.003 126.003 127.257 -1.254 RESID 84 (F): HA 5.810 5.810 5.542 0.268 RESID 84 (F): C 175.481 175.481 175.287 0.194 RESID 84 (F): CA 57.253 57.253 56.837 0.416 RESID 84 (F): CB 41.812 41.812 40.673 1.139 RESID 84 (F): H 8.878 8.878 9.613 -0.735 RESID 85 (L): N 123.597 123.597 123.095 0.502 RESID 85 (L): HA 5.894 5.894 5.717 0.177 RESID 85 (L): C 176.528 176.528 176.329 0.199 RESID 85 (L): CA 53.370 53.370 53.450 -0.080 RESID 85 (L): CB 48.199 48.199 45.116 3.083 RESID 85 (L): H 9.604 9.604 9.426 0.178 RESID 86 (V): N 118.274 118.274 121.462 -3.188 RESID 86 (V): HA 5.218 5.218 4.753 0.465 RESID 86 (V): CA 57.561 57.561 58.758 -1.197 RESID 86 (V): CB 35.493 35.493 33.343 2.150 RESID 86 (V): H 9.457 9.457 9.417 0.040 RESID 87 (P): HA 3.948 3.948 4.422 -0.474 RESID 87 (P): C 177.132 177.132 175.953 1.179 RESID 87 (P): CA 62.363 62.363 62.162 0.201 RESID 87 (P): CB 30.658 30.658 31.017 -0.359 RESID 88 (K): N 124.554 124.554 125.951 -1.397 RESID 88 (K): HA 4.279 4.279 4.399 -0.120 RESID 88 (K): C 175.739 175.739 176.076 -0.337 RESID 88 (K): CA 55.650 55.650 55.937 -0.287 RESID 88 (K): CB 34.698 34.698 34.621 0.077 RESID 88 (K): H 8.119 8.119 8.719 -0.600 RESID 89 (A): N 130.786 130.786 127.329 3.457 RESID 89 (A): HA 3.970 3.970 3.983 -0.013 RESID 89 (A): C 176.947 176.947 177.635 -0.688 RESID 89 (A): CA 53.190 53.190 53.187 0.003 RESID 89 (A): CB 17.379 17.379 17.420 -0.041 RESID 89 (A): H 9.128 9.128 9.079 0.049 RESID 90 (G): N 106.698 106.698 103.073 3.625 RESID 90 (G): C 173.352 173.352 174.074 -0.722 RESID 90 (G): CA 45.586 45.586 44.477 1.109 RESID 90 (G): H 8.393 8.393 8.074 0.319 RESID 91 (A): N 125.038 125.038 123.121 1.917 RESID 91 (A): HA 4.577 4.577 4.541 0.036 RESID 91 (A): C 175.940 175.940 174.893 1.047 RESID 91 (A): CA 50.462 50.462 50.554 -0.092 RESID 91 (A): CB 20.652 20.652 20.539 0.113 RESID 91 (A): H 7.788 7.788 7.486 0.302 RESID 92 (W): N 120.760 120.760 118.604 2.156 RESID 92 (W): HA 5.140 5.140 5.571 -0.431 RESID 92 (W): C 175.960 175.960 176.360 -0.400 RESID 92 (W): CA 56.851 56.851 55.960 0.891 RESID 92 (W): CB 32.673 32.673 31.611 1.062 RESID 92 (W): H 8.235 8.235 8.298 -0.063 RESID 93 (E): N 124.341 124.341 124.422 -0.081 RESID 93 (E): HA 4.861 4.861 4.757 0.104 RESID 93 (E): C 175.515 175.515 175.459 0.056 RESID 93 (E): CA 54.779 54.779 54.704 0.075 RESID 93 (E): CB 33.192 33.192 33.144 0.049 RESID 93 (E): H 9.264 9.264 9.198 0.066 RESID 94 (E): N 126.987 126.987 129.075 -2.088 RESID 94 (E): HA 5.197 5.197 4.566 0.631 RESID 94 (E): C 177.604 177.604 176.163 1.441 RESID 94 (E): CA 56.604 56.604 57.222 -0.618 RESID 94 (E): CB 30.078 30.078 29.473 0.605 RESID 94 (E): H 9.123 9.123 9.149 -0.026 RESID 95 (V): N 122.004 122.004 127.181 -5.177 RESID 95 (V): HA 4.692 4.692 4.259 0.433 RESID 95 (V): C 175.719 175.719 174.309 1.410 RESID 95 (V): CA 61.335 61.335 61.677 -0.342 RESID 95 (V): CB 33.265 33.265 33.593 -0.328 RESID 95 (V): H 9.099 9.099 8.976 0.123 RESID 96 (G): N 107.961 107.961 107.252 0.709 RESID 96 (G): C 171.052 171.052 171.532 -0.480 RESID 96 (G): CA 46.112 46.112 45.748 0.364 RESID 96 (G): H 7.754 7.754 7.619 0.135 RESID 97 (R): N 117.467 117.467 124.545 -7.078 RESID 97 (R): HA 5.677 5.677 5.484 0.193 RESID 97 (R): C 174.403 174.403 174.793 -0.390 RESID 97 (R): CA 55.626 55.626 54.884 0.742 RESID 97 (R): CB 34.313 34.313 32.356 1.957 RESID 97 (R): H 8.489 8.489 8.296 0.193 RESID 98 (L): N 122.922 122.922 125.362 -2.440 RESID 98 (L): HA 4.925 4.925 4.962 -0.037 RESID 98 (L): C 174.871 174.871 175.226 -0.355 RESID 98 (L): CA 53.971 53.971 54.048 -0.077 RESID 98 (L): CB 46.542 46.542 46.008 0.534 RESID 98 (L): H 9.504 9.504 9.396 0.108 RESID 99 (F): N 124.212 124.212 123.010 1.202 RESID 99 (F): HA 5.648 5.648 4.651 0.997 RESID 99 (F): CA 55.751 55.751 57.153 -1.402 RESID 99 (F): CB 41.232 41.232 41.248 -0.016 RESID 99 (F): H 9.146 9.146 8.631 0.515 RESID 100 (G): N 116.438 116.438 115.890 0.548 RESID 100 (G): C 173.343 173.343 172.589 0.754 RESID 100 (G): CA 43.436 43.436 44.612 -1.176 RESID 100 (G): H 8.464 8.464 7.485 0.979 RESID 101 (S): N 112.597 112.597 116.089 -3.492 RESID 101 (S): HA 4.616 4.616 4.504 0.112 RESID 101 (S): C 175.075 175.075 174.663 0.412 RESID 101 (S): CA 58.288 58.288 58.725 -0.437 RESID 101 (S): CB 64.305 64.305 64.120 0.185 RESID 101 (S): H 8.366 8.366 8.519 -0.153 RESID 102 (R): N 119.662 119.662 123.550 -3.888 RESID 102 (R): HA 4.931 4.931 4.885 0.046 RESID 102 (R): CA 52.820 52.820 52.586 0.234 RESID 102 (R): CB 31.442 31.442 30.410 1.032 RESID 102 (R): H 7.767 7.767 8.024 -0.257 RESID 103 (P): HA 4.551 4.551 4.406 0.145 RESID 103 (P): C 177.345 177.345 177.450 -0.105 RESID 103 (P): CA 62.076 62.076 62.719 -0.643 RESID 103 (P): CB 32.868 32.868 32.464 0.404 RESID 104 (R): N 121.205 121.205 125.656 -4.451 RESID 104 (R): HA 3.932 3.932 3.910 0.022 RESID 104 (R): C 177.368 177.368 178.240 -0.872 RESID 104 (R): CA 60.911 60.911 60.191 0.720 RESID 104 (R): CB 30.164 30.164 30.107 0.057 RESID 104 (R): H 8.986 8.986 8.872 0.114 RESID 105 (A): N 119.508 119.508 120.157 -0.649 RESID 105 (A): HA 4.109 4.109 4.134 -0.025 RESID 105 (A): C 181.065 181.065 179.595 1.470 RESID 105 (A): CA 55.745 55.745 54.958 0.787 RESID 105 (A): CB 18.296 18.296 18.014 0.282 RESID 105 (A): H 9.033 9.033 8.522 0.511 RESID 106 (E): N 117.537 117.537 118.088 -0.551 RESID 106 (E): HA 4.129 4.129 4.181 -0.052 RESID 106 (E): C 178.041 178.041 178.438 -0.397 RESID 106 (E): CA 58.793 58.793 57.888 0.905 RESID 106 (E): CB 30.234 30.234 29.590 0.644 RESID 106 (E): H 7.201 7.201 7.979 -0.778 RESID 107 (F): N 120.721 120.721 122.816 -2.095 RESID 107 (F): HA 4.184 4.184 4.111 0.073 RESID 107 (F): C 177.235 177.235 176.924 0.311 RESID 107 (F): CA 61.743 61.743 62.353 -0.610 RESID 107 (F): CB 40.083 40.083 39.422 0.660 RESID 107 (F): H 8.555 8.555 8.964 -0.409 RESID 108 (L): N 117.219 117.219 118.766 -1.547 RESID 108 (L): HA 3.831 3.831 3.787 0.044 RESID 108 (L): C 178.406 178.406 178.587 -0.181 RESID 108 (L): CA 58.484 58.484 57.482 1.002 RESID 108 (L): CB 42.152 42.152 41.397 0.755 RESID 108 (L): H 8.364 8.364 8.628 -0.264 RESID 109 (K): N 118.680 118.680 120.523 -1.843 RESID 109 (K): HA 3.901 3.901 3.843 0.058 RESID 109 (K): C 179.696 179.696 178.641 1.055 RESID 109 (K): CA 60.182 60.182 59.847 0.335 RESID 109 (K): CB 32.266 32.266 32.122 0.144 RESID 109 (K): H 7.330 7.330 7.706 -0.376 RESID 110 (E): N 119.802 119.802 118.820 0.982 RESID 110 (E): HA 3.961 3.961 3.913 0.048 RESID 110 (E): C 179.903 179.903 178.996 0.907 RESID 110 (E): CA 59.124 59.124 58.999 0.125 RESID 110 (E): CB 28.772 28.772 29.106 -0.334 RESID 110 (E): H 8.077 8.077 8.404 -0.327 RESID 111 (L): N 120.129 120.129 120.510 -0.381 RESID 111 (L): HA 3.532 3.532 3.562 -0.030 RESID 111 (L): C 179.792 179.792 179.156 0.636 RESID 111 (L): CA 57.434 57.434 57.432 0.002 RESID 111 (L): CB 42.728 42.728 41.577 1.151 RESID 111 (L): H 8.341 8.341 7.941 0.400 RESID 112 (R): N 118.350 118.350 119.273 -0.923 RESID 112 (R): HA 3.896 3.896 3.991 -0.095 RESID 112 (R): C 179.446 179.446 178.890 0.556 RESID 112 (R): CA 60.323 60.323 58.475 1.848 RESID 112 (R): CB 29.878 29.878 29.083 0.795 RESID 112 (R): H 8.166 8.166 8.423 -0.257 RESID 113 (Q): N 118.358 118.358 119.051 -0.693 RESID 113 (Q): HA 4.093 4.093 4.042 0.051 RESID 113 (Q): C 179.137 179.137 178.706 0.431 RESID 113 (Q): CA 58.831 58.831 59.012 -0.181 RESID 113 (Q): CB 28.470 28.470 28.429 0.041 RESID 113 (Q): H 7.842 7.842 8.051 -0.209 RESID 114 (V): N 120.174 120.174 119.526 0.648 RESID 114 (V): HA 3.651 3.651 3.785 -0.134 RESID 114 (V): C 177.853 177.853 178.041 -0.188 RESID 114 (V): CA 66.063 66.063 65.164 0.899 RESID 114 (V): CB 31.239 31.239 30.896 0.343 RESID 114 (V): H 7.947 7.947 7.620 0.327 RESID 115 (C): N 117.549 117.549 118.872 -1.323 RESID 115 (C): HA 4.080 4.080 4.097 -0.017 RESID 115 (C): C 177.204 177.204 177.151 0.053 RESID 115 (C): CA 63.574 63.574 64.079 -0.505 RESID 115 (C): CB 26.757 26.757 26.821 -0.064 RESID 115 (C): H 7.801 7.801 8.255 -0.454 RESID 116 (V): N 119.053 119.053 119.699 -0.646 RESID 116 (V): HA 3.853 3.853 3.697 0.156 RESID 116 (V): C 178.840 178.840 177.384 1.456 RESID 116 (V): CA 65.442 65.442 66.644 -1.202 RESID 116 (V): CB 31.908 31.908 31.655 0.253 RESID 116 (V): H 7.465 7.465 8.151 -0.686 RESID 117 (K): N 121.003 121.003 120.351 0.652 RESID 117 (K): HA 4.176 4.176 4.529 -0.353 RESID 117 (K): C 178.689 178.689 179.399 -0.710 RESID 117 (K): CA 58.555 58.555 58.712 -0.157 RESID 117 (K): CB 32.718 32.718 31.967 0.751 RESID 117 (K): H 7.915 7.915 7.792 0.123 RESID 118 (G): N 106.132 106.132 106.974 -0.842 RESID 118 (G): C 174.909 174.909 175.321 -0.412 RESID 118 (G): CA 45.964 45.964 46.968 -1.004 RESID 118 (G): H 8.472 8.472 8.285 0.187 RESID 119 (G): N 107.977 107.977 108.383 -0.406 RESID 119 (G): C 174.631 174.631 174.019 0.612 RESID 119 (G): CA 45.966 45.966 44.846 1.120 RESID 119 (G): H 7.791 7.791 7.703 0.088 RESID 120 (A): N 123.981 123.981 124.627 -0.646 RESID 120 (A): HA 4.413 4.413 4.894 -0.481 RESID 120 (A): C 178.143 178.143 176.660 1.483 RESID 120 (A): CA 52.816 52.816 51.085 1.731 RESID 120 (A): CB 19.102 19.102 17.808 1.294 RESID 120 (A): H 8.171 8.171 8.357 -0.186 RESID 121 (C): N 117.342 117.342 122.240 -4.898 RESID 121 (C): HA 4.510 4.510 4.718 -0.208 RESID 121 (C): C 175.318 175.318 175.719 -0.401 RESID 121 (C): CA 58.974 58.974 58.361 0.613 RESID 121 (C): CB 28.109 28.109 29.518 -1.409 RESID 121 (C): H 8.200 8.200 8.356 -0.156 RESID 122 (G): N 110.351 110.351 111.448 -1.097 RESID 122 (G): C 174.299 174.299 173.004 1.295 RESID 122 (G): CA 45.525 45.525 45.787 -0.262 RESID 122 (G): H 8.367 8.367 8.547 -0.180 RESID 123 (E): N 120.589 120.589 122.108 -1.519 RESID 123 (E): HA 4.307 4.307 4.831 -0.524 RESID 123 (E): C 177.296 177.296 176.724 0.572 RESID 123 (E): CA 56.830 56.830 55.541 1.288 RESID 123 (E): CB 30.461 30.461 32.739 -2.278 RESID 123 (E): H 8.280 8.280 7.763 0.517 RESID 124 (G): N 109.521 109.521 114.544 -5.023 RESID 124 (G): C 174.189 174.189 174.982 -0.793 RESID 124 (G): CA 45.540 45.540 44.824 0.716 RESID 124 (G): H 8.465 8.465 9.117 -0.652 RESID 125 (H): N 118.418 118.418 118.861 -0.443 RESID 125 (H): CA 55.971 55.971 58.793 -2.822 RESID 125 (H): CB 30.073 30.073 29.021 1.052 RESID 125 (H): H 8.244 8.244 7.896 0.348 N HA C CA CB H RESID 3 (L): ----- -0.064 -1.825 -0.279 0.054 ----- RESID 4 (R): 1.596 0.166 -0.956 0.301 2.741 0.171 RESID 5 (W): -2.745 -0.238 0.205 -0.693 1.093 0.132 RESID 6 (Y): -1.750 -0.092 ----- 1.413 0.636 -0.508 RESID 7 (P): ----- 0.315 0.334 -0.055 0.286 ----- RESID 8 (Y): -0.975 -0.009 ----- -0.106 0.632 0.260 RESID 9 (P): ----- -0.081 1.684 0.635 -0.741 ----- RESID 10 (E): -0.347 -0.012 0.069 -0.203 0.942 -1.472 RESID 11 (A): -1.388 -0.406 -0.623 -0.901 0.516 -0.217 RESID 12 (L): -3.260 -0.186 0.305 0.482 -0.483 -0.392 RESID 13 (A): -1.996 0.005 1.904 0.261 -0.049 -0.445 RESID 14 (L): -0.172 -0.039 0.658 -0.210 1.050 -0.041 RESID 15 (A): 0.863 -0.099 1.311 0.779 1.288 0.306 RESID 16 (Q): -2.316 -0.106 0.636 0.322 0.224 0.302 RESID 17 (A): 0.723 -0.026 0.715 0.884 -0.652 -0.497 RESID 18 (H): -1.491 0.065 -1.092 -0.905 -0.598 0.030 RESID 19 (G): 2.948 ----- 0.520 1.803 ----- -0.717 RESID 20 (R): -2.134 0.432 -1.081 -1.616 3.108 0.617 RESID 21 (M): -1.922 0.237 0.125 0.952 0.101 -1.380 RESID 22 (V): -0.136 0.639 1.681 -0.900 2.465 -0.174 RESID 23 (M): -3.412 0.233 0.020 1.117 3.873 -0.418 RESID 24 (V): -0.695 0.233 0.150 -0.525 0.507 0.848 RESID 25 (Y): -0.763 0.145 -0.535 -2.537 -0.365 -0.018 RESID 26 (F): -1.559 0.531 -0.813 0.112 1.659 0.296 RESID 27 (H): -2.020 0.453 -0.511 -0.196 3.593 -0.590 RESID 28 (S): -5.753 0.116 2.549 -0.947 -0.719 -1.122 RESID 29 (E): 5.470 0.148 0.853 -0.654 -0.045 0.240 RESID 30 (H): -1.485 -0.071 -1.119 0.130 0.687 -0.168 RESID 31 (C): 4.746 -0.062 1.490 1.323 3.828 -0.600 RESID 32 (P): ----- -0.406 3.050 0.608 -0.220 ----- RESID 33 (Y): 7.687 0.021 1.820 -0.467 -0.461 0.581 RESID 34 (C): 10.789 -0.120 0.404 3.683 0.367 0.954 RESID 35 (Q): -1.447 0.098 ----- 0.664 0.195 -0.738 RESID 36 (Q): ----- 0.001 0.920 1.309 -0.274 ----- RESID 37 (M): -1.675 0.151 2.521 -1.784 -2.755 0.551 RESID 38 (N): 3.590 -0.136 1.029 0.787 0.131 0.300 RESID 39 (T): -1.463 -0.051 1.604 -0.011 0.862 0.251 RESID 40 (F): -0.905 0.480 -0.973 -0.883 2.116 1.032 RESID 41 (V): -1.673 0.595 -1.728 -0.402 2.355 0.064 RESID 42 (L): -0.145 -0.081 -1.294 1.457 -0.477 0.567 RESID 43 (S): -6.075 0.006 1.230 -0.550 0.565 -0.575 RESID 44 (D): 2.300 0.184 -0.289 -0.995 1.732 0.086 RESID 45 (P): ----- 0.146 0.282 0.305 0.329 ----- RESID 46 (G): 1.948 ----- 0.379 -0.029 ----- 0.143 RESID 47 (V): 1.834 -0.062 -0.323 -0.082 0.790 0.483 RESID 48 (S): -2.095 -0.055 0.171 0.159 -0.016 0.574 RESID 49 (R): -1.000 -0.023 0.661 0.819 0.096 -0.363 RESID 50 (L): 0.794 0.271 0.797 0.534 0.011 -0.419 RESID 51 (L): -0.836 0.053 -0.231 0.982 2.116 0.718 RESID 52 (E): -1.860 0.191 0.268 -0.180 1.004 0.096 RESID 53 (A): -1.283 0.262 2.428 -0.341 0.813 0.031 RESID 54 (R): -1.806 0.233 1.280 -0.160 3.516 0.008 RESID 55 (F): -3.591 0.110 ----- -0.376 -0.091 0.022 RESID 56 (V): -2.043 0.039 0.266 1.508 1.698 -0.609 RESID 57 (V): -3.726 0.520 -0.193 -0.067 1.068 1.301 RESID 58 (A): -2.978 0.048 -0.633 -0.966 1.402 -0.114 RESID 59 (S): -3.568 -0.427 -0.214 -1.764 0.001 0.129 RESID 60 (V): -0.297 -0.338 -1.154 0.629 -0.436 -0.001 RESID 61 (S): -3.110 -0.367 2.380 -1.166 -0.458 -0.451 RESID 62 (V): 3.390 0.052 -1.344 -0.691 -1.407 1.079 RESID 63 (D): 1.248 0.194 -0.927 -1.379 0.203 -0.535 RESID 64 (T): -3.976 0.147 -1.093 -0.933 0.280 -0.103 RESID 65 (P): ----- 0.215 1.646 -0.424 0.612 ----- RESID 66 (E): -0.313 0.052 1.054 0.332 1.207 0.405 RESID 67 (G): 1.312 ----- 0.107 0.490 ----- -0.160 RESID 68 (Q): -0.118 -0.094 0.912 0.414 -0.934 -0.256 RESID 69 (E): -1.128 0.091 0.524 0.312 -0.193 -0.399 RESID 70 (L): 0.684 -0.032 -0.240 -0.167 1.376 -0.218 RESID 71 (A): -0.936 -0.635 0.272 -0.223 -1.127 0.079 RESID 72 (R): 0.722 0.107 2.771 0.631 0.482 -0.440 RESID 73 (R): 1.423 -0.194 0.316 0.887 -0.472 0.317 RESID 74 (Y): -2.274 -0.121 -1.421 0.324 0.331 -0.483 RESID 75 (R): 4.781 -0.059 0.673 -0.096 -0.044 0.082 RESID 76 (V): -0.274 -0.318 1.827 0.756 0.032 0.424 RESID 77 (P): ----- -0.056 -0.195 0.072 -0.517 ----- RESID 78 (G): 1.011 ----- -1.656 -0.855 ----- -1.187 RESID 79 (T): -6.084 0.162 ----- -4.825 1.219 0.903 RESID 80 (P): ----- 0.387 1.066 -0.005 2.899 ----- RESID 81 (T): 3.298 1.118 -0.999 2.229 -0.039 0.458 RESID 82 (F): 2.728 0.200 0.260 0.024 0.185 0.459 RESID 83 (V): 1.485 -0.246 -0.410 0.332 0.964 0.104 RESID 84 (F): -1.254 0.268 0.194 0.416 1.139 -0.735 RESID 85 (L): 0.502 0.177 0.199 -0.080 3.083 0.178 RESID 86 (V): -3.188 0.465 ----- -1.197 2.150 0.040 RESID 87 (P): ----- -0.474 1.179 0.201 -0.359 ----- RESID 88 (K): -1.397 -0.120 -0.337 -0.287 0.077 -0.600 RESID 89 (A): 3.457 -0.013 -0.688 0.003 -0.041 0.049 RESID 90 (G): 3.625 ----- -0.722 1.109 ----- 0.319 RESID 91 (A): 1.917 0.036 1.047 -0.092 0.113 0.302 RESID 92 (W): 2.156 -0.431 -0.400 0.891 1.062 -0.063 RESID 93 (E): -0.081 0.104 0.056 0.075 0.049 0.066 RESID 94 (E): -2.088 0.631 1.441 -0.618 0.605 -0.026 RESID 95 (V): -5.177 0.433 1.410 -0.342 -0.328 0.123 RESID 96 (G): 0.709 ----- -0.480 0.364 ----- 0.135 RESID 97 (R): -7.078 0.193 -0.390 0.742 1.957 0.193 RESID 98 (L): -2.440 -0.037 -0.355 -0.077 0.534 0.108 RESID 99 (F): 1.202 0.997 ----- -1.402 -0.016 0.515 RESID 100 (G): 0.548 ----- 0.754 -1.176 ----- 0.979 RESID 101 (S): -3.492 0.112 0.412 -0.437 0.185 -0.153 RESID 102 (R): -3.888 0.046 ----- 0.234 1.032 -0.257 RESID 103 (P): ----- 0.145 -0.105 -0.643 0.404 ----- RESID 104 (R): -4.451 0.022 -0.872 0.720 0.057 0.114 RESID 105 (A): -0.649 -0.025 1.470 0.787 0.282 0.511 RESID 106 (E): -0.551 -0.052 -0.397 0.905 0.644 -0.778 RESID 107 (F): -2.095 0.073 0.311 -0.610 0.660 -0.409 RESID 108 (L): -1.547 0.044 -0.181 1.002 0.755 -0.264 RESID 109 (K): -1.843 0.058 1.055 0.335 0.144 -0.376 RESID 110 (E): 0.982 0.048 0.907 0.125 -0.334 -0.327 RESID 111 (L): -0.381 -0.030 0.636 0.002 1.151 0.400 RESID 112 (R): -0.923 -0.095 0.556 1.848 0.795 -0.257 RESID 113 (Q): -0.693 0.051 0.431 -0.181 0.041 -0.209 RESID 114 (V): 0.648 -0.134 -0.188 0.899 0.343 0.327 RESID 115 (C): -1.323 -0.017 0.053 -0.505 -0.064 -0.454 RESID 116 (V): -0.646 0.156 1.456 -1.202 0.253 -0.686 RESID 117 (K): 0.652 -0.353 -0.710 -0.157 0.751 0.123 RESID 118 (G): -0.842 ----- -0.412 -1.004 ----- 0.187 RESID 119 (G): -0.406 ----- 0.612 1.120 ----- 0.088 RESID 120 (A): -0.646 -0.481 1.483 1.731 1.294 -0.186 RESID 121 (C): -4.898 -0.208 -0.401 0.613 -1.409 -0.156 RESID 122 (G): -1.097 ----- 1.295 -0.262 ----- -0.180 RESID 123 (E): -1.519 -0.524 0.572 1.288 -2.278 0.517 RESID 124 (G): -5.023 ----- -0.793 0.716 ----- -0.652 RESID 125 (H): -0.443 ----- ----- -2.822 1.052 0.348 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 112 Average Difference: 0.619 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 134 Average Difference: -0.059 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 114 Average Difference: -0.301 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 124 Average Difference: -0.021 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 113 Average Difference: -0.545 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 112 Average Difference: 0.014 +/- 0.503 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.623 -0.573 RESID 2 (S): CA 57.351 57.351 58.248 -0.897 RESID 2 (S): CB 63.259 63.259 64.210 -0.951 RESID 3 (L): HA 4.302 4.302 4.541 -0.239 RESID 3 (L): C 175.706 175.706 177.161 -1.455 RESID 3 (L): CA 55.286 55.286 55.058 0.228 RESID 3 (L): CB 42.920 42.920 42.766 0.154 RESID 4 (R): N 127.222 127.222 126.391 0.831 RESID 4 (R): HA 4.318 4.318 4.237 0.081 RESID 4 (R): C 173.862 173.862 175.036 -1.174 RESID 4 (R): CA 54.980 54.980 54.913 0.067 RESID 4 (R): CB 31.326 31.326 29.416 1.910 RESID 4 (R): H 8.502 8.502 8.797 -0.295 RESID 5 (W): N 123.052 123.052 126.214 -3.162 RESID 5 (W): HA 5.000 5.000 5.099 -0.099 RESID 5 (W): C 176.309 176.309 176.244 0.065 RESID 5 (W): CA 54.681 54.681 55.541 -0.861 RESID 5 (W): CB 30.890 30.890 29.563 1.327 RESID 5 (W): H 8.184 8.184 8.439 -0.255 RESID 6 (Y): N 120.957 120.957 123.185 -2.228 RESID 6 (Y): HA 4.979 4.979 5.048 -0.069 RESID 6 (Y): CA 57.184 57.184 55.824 1.360 RESID 6 (Y): CB 41.337 41.337 40.351 0.986 RESID 6 (Y): H 8.818 8.818 9.296 -0.478 RESID 7 (P): HA 4.910 4.910 4.470 0.440 RESID 7 (P): C 177.869 177.869 177.187 0.682 RESID 7 (P): CA 62.578 62.578 63.120 -0.542 RESID 7 (P): CB 32.945 32.945 32.539 0.406 RESID 8 (Y): N 122.256 122.256 123.046 -0.790 RESID 8 (Y): HA 4.043 4.043 4.078 -0.035 RESID 8 (Y): CA 64.075 64.075 64.539 -0.464 RESID 8 (Y): CB 36.854 36.854 36.026 0.828 RESID 8 (Y): H 9.408 9.408 9.437 -0.029 RESID 9 (P): HA 4.042 4.042 4.057 -0.015 RESID 9 (P): C 180.472 180.472 178.745 1.727 RESID 9 (P): CA 66.386 66.386 65.791 0.595 RESID 9 (P): CB 30.526 30.526 31.280 -0.754 RESID 10 (E): N 118.047 118.047 118.053 -0.006 RESID 10 (E): HA 4.054 4.054 4.005 0.049 RESID 10 (E): C 178.293 178.293 178.199 0.094 RESID 10 (E): CA 59.030 59.030 59.227 -0.197 RESID 10 (E): CB 30.309 30.309 29.347 0.962 RESID 10 (E): H 7.093 7.093 8.574 -1.481 RESID 11 (A): N 121.740 121.740 122.886 -1.146 RESID 11 (A): HA 3.621 3.621 3.997 -0.376 RESID 11 (A): C 178.890 178.890 179.449 -0.559 RESID 11 (A): CA 54.519 54.519 55.319 -0.800 RESID 11 (A): CB 19.045 19.045 18.573 0.472 RESID 11 (A): H 8.447 8.447 8.524 -0.077 RESID 12 (L): N 115.622 115.622 118.774 -3.152 RESID 12 (L): HA 3.451 3.451 3.672 -0.221 RESID 12 (L): C 179.331 179.331 178.996 0.335 RESID 12 (L): CA 58.523 58.523 57.733 0.791 RESID 12 (L): CB 40.445 40.445 40.823 -0.378 RESID 12 (L): H 7.354 7.354 7.518 -0.164 RESID 13 (A): N 120.240 120.240 122.381 -2.141 RESID 13 (A): HA 4.175 4.175 4.095 0.080 RESID 13 (A): C 181.630 181.630 179.658 1.972 RESID 13 (A): CA 55.325 55.325 55.130 0.195 RESID 13 (A): CB 18.155 18.155 18.104 0.051 RESID 13 (A): H 7.201 7.201 7.580 -0.379 RESID 14 (L): N 120.757 120.757 120.537 0.220 RESID 14 (L): HA 4.087 4.087 4.040 0.047 RESID 14 (L): C 179.635 179.635 178.922 0.713 RESID 14 (L): CA 57.688 57.688 57.966 -0.278 RESID 14 (L): CB 42.792 42.792 41.683 1.109 RESID 14 (L): H 8.202 8.202 7.630 0.572 RESID 15 (A): N 121.483 121.483 119.580 1.903 RESID 15 (A): HA 3.874 3.874 4.026 -0.152 RESID 15 (A): C 180.839 180.839 179.896 0.943 RESID 15 (A): CA 56.248 56.248 55.318 0.930 RESID 15 (A): CB 19.636 19.636 18.398 1.238 RESID 15 (A): H 8.594 8.594 7.876 0.718 RESID 16 (Q): N 117.131 117.131 119.790 -2.659 RESID 16 (Q): HA 3.969 3.969 4.081 -0.112 RESID 16 (Q): C 178.701 178.701 177.685 1.016 RESID 16 (Q): CA 59.153 59.153 58.204 0.949 RESID 16 (Q): CB 28.879 28.879 28.608 0.271 RESID 16 (Q): H 8.609 8.609 8.214 0.395 RESID 17 (A): N 120.088 120.088 120.152 -0.064 RESID 17 (A): HA 4.119 4.119 4.223 -0.104 RESID 17 (A): C 179.305 179.305 178.496 0.809 RESID 17 (A): CA 54.619 54.619 53.764 0.855 RESID 17 (A): CB 18.263 18.263 19.145 -0.882 RESID 17 (A): H 7.635 7.635 7.967 -0.332 RESID 18 (H): N 111.636 111.636 113.467 -1.831 RESID 18 (H): HA 4.812 4.812 4.710 0.102 RESID 18 (H): C 175.021 175.021 175.762 -0.741 RESID 18 (H): CA 55.537 55.537 56.221 -0.684 RESID 18 (H): CB 31.211 31.211 31.596 -0.385 RESID 18 (H): H 7.728 7.728 7.728 -0.000 RESID 19 (G): N 111.899 111.899 109.060 2.839 RESID 19 (G): C 175.071 175.071 174.348 0.723 RESID 19 (G): CA 47.655 47.655 45.620 2.034 RESID 19 (G): H 7.886 7.886 8.244 -0.358 RESID 20 (R): N 118.442 118.442 119.074 -0.632 RESID 20 (R): HA 4.611 4.611 4.455 0.156 RESID 20 (R): C 174.586 174.586 175.584 -0.998 RESID 20 (R): CA 54.512 54.512 54.018 0.494 RESID 20 (R): CB 34.275 34.275 32.190 2.085 RESID 20 (R): H 8.239 8.239 7.928 0.311 RESID 21 (M): N 115.457 115.457 118.410 -2.953 RESID 21 (M): HA 4.870 4.870 4.663 0.206 RESID 21 (M): C 175.707 175.707 174.975 0.732 RESID 21 (M): CA 56.111 56.111 55.167 0.944 RESID 21 (M): CB 35.717 35.717 35.576 0.141 RESID 21 (M): H 7.193 7.193 8.602 -1.409 RESID 22 (V): N 119.607 119.607 120.874 -1.267 RESID 22 (V): HA 5.310 5.310 5.001 0.309 RESID 22 (V): C 176.506 176.506 174.759 1.747 RESID 22 (V): CA 60.429 60.429 60.869 -0.440 RESID 22 (V): CB 35.658 35.658 33.350 2.308 RESID 22 (V): H 9.034 9.034 8.965 0.069 RESID 23 (M): N 126.309 126.309 128.525 -2.216 RESID 23 (M): HA 4.878 4.878 4.770 0.108 RESID 23 (M): C 173.960 173.960 174.260 -0.300 RESID 23 (M): CA 54.184 54.184 54.227 -0.043 RESID 23 (M): CB 36.920 36.920 34.300 2.620 RESID 23 (M): H 8.704 8.704 8.785 -0.081 RESID 24 (V): N 128.959 128.959 129.059 -0.100 RESID 24 (V): HA 4.338 4.338 4.013 0.325 RESID 24 (V): C 174.245 174.245 174.136 0.109 RESID 24 (V): CA 61.753 61.753 61.922 -0.169 RESID 24 (V): CB 31.821 31.821 30.389 1.432 RESID 24 (V): H 9.908 9.908 9.106 0.802 RESID 25 (Y): N 129.726 129.726 130.878 -1.152 RESID 25 (Y): HA 5.227 5.227 4.918 0.309 RESID 25 (Y): C 173.393 173.393 173.658 -0.265 RESID 25 (Y): CA 53.083 53.083 55.891 -2.808 RESID 25 (Y): CB 39.518 39.518 39.484 0.034 RESID 25 (Y): H 9.031 9.031 8.458 0.573 RESID 26 (F): N 126.719 126.719 127.587 -0.868 RESID 26 (F): HA 5.095 5.095 4.772 0.323 RESID 26 (F): C 174.151 174.151 175.112 -0.961 RESID 26 (F): CA 57.438 57.438 57.704 -0.266 RESID 26 (F): CB 39.624 39.624 38.985 0.639 RESID 26 (F): H 9.162 9.162 8.998 0.164 RESID 27 (H): N 118.311 118.311 118.741 -0.430 RESID 27 (H): HA 5.162 5.162 5.379 -0.217 RESID 27 (H): C 173.044 173.044 173.911 -0.867 RESID 27 (H): CA 53.460 53.460 53.017 0.443 RESID 27 (H): CB 35.088 35.088 33.344 1.744 RESID 27 (H): H 8.168 8.168 9.004 -0.836 RESID 28 (S): N 112.150 112.150 113.153 -1.003 RESID 28 (S): HA 4.790 4.790 5.284 -0.494 RESID 28 (S): C 176.815 176.815 175.944 0.871 RESID 28 (S): CA 56.260 56.260 56.048 0.212 RESID 28 (S): CB 65.470 65.470 66.741 -1.271 RESID 28 (S): H 7.545 7.545 8.526 -0.981 RESID 29 (E): N 130.603 130.603 121.451 9.152 RESID 29 (E): HA 4.100 4.100 4.175 -0.075 RESID 29 (E): C 176.980 176.980 176.572 0.408 RESID 29 (E): CA 58.670 58.670 58.588 0.082 RESID 29 (E): CB 29.639 29.639 29.287 0.352 RESID 29 (E): H 9.681 9.681 8.898 0.783 RESID 30 (H): N 114.752 114.752 116.329 -1.577 RESID 30 (H): HA 4.694 4.694 4.828 -0.134 RESID 30 (H): C 173.679 173.679 174.718 -1.039 RESID 30 (H): CA 54.393 54.393 53.349 1.044 RESID 30 (H): CB 29.372 29.372 29.384 -0.012 RESID 30 (H): H 8.226 8.226 7.705 0.521 RESID 31 (C): N 124.685 124.685 121.703 2.982 RESID 31 (C): HA 4.946 4.946 4.522 0.424 RESID 31 (C): C 175.771 175.771 174.903 0.868 RESID 31 (C): CA 56.116 56.116 56.419 -0.303 RESID 31 (C): CB 31.415 31.415 27.047 4.368 RESID 31 (C): H 7.091 7.091 7.585 -0.494 RESID 32 (P): HA 4.334 4.334 4.238 0.096 RESID 32 (P): C 179.352 179.352 178.627 0.725 RESID 32 (P): CA 64.193 64.193 65.179 -0.986 RESID 32 (P): CB 32.072 32.072 31.896 0.176 RESID 33 (Y): N 125.092 125.092 117.777 7.315 RESID 33 (Y): HA 4.495 4.495 4.469 0.026 RESID 33 (Y): C 179.457 179.457 177.098 2.359 RESID 33 (Y): CA 60.880 60.880 60.707 0.173 RESID 33 (Y): CB 38.345 38.345 38.387 -0.042 RESID 33 (Y): H 8.621 8.621 8.630 -0.009 RESID 34 (C): N 127.272 127.272 119.125 8.147 RESID 34 (C): HA 4.335 4.335 4.231 0.104 RESID 34 (C): C 176.672 176.672 176.191 0.481 RESID 34 (C): CA 64.159 64.159 61.006 3.153 RESID 34 (C): CB 28.877 28.877 26.942 1.935 RESID 34 (C): H 9.440 9.440 8.552 0.888 RESID 35 (Q): N 118.373 118.373 118.093 0.280 RESID 35 (Q): HA 4.059 4.059 4.258 -0.199 RESID 35 (Q): CA 59.374 59.374 58.312 1.062 RESID 35 (Q): CB 27.576 27.576 27.765 -0.189 RESID 35 (Q): H 7.866 7.866 7.945 -0.079 RESID 36 (Q): HA 4.246 4.246 4.161 0.085 RESID 36 (Q): C 178.881 178.881 178.564 0.317 RESID 36 (Q): CA 59.626 59.626 58.407 1.219 RESID 36 (Q): CB 28.605 28.605 28.581 0.024 RESID 37 (M): N 117.759 117.759 119.683 -1.924 RESID 37 (M): HA 4.488 4.488 4.154 0.334 RESID 37 (M): C 179.838 179.838 178.197 1.641 RESID 37 (M): CA 57.229 57.229 59.957 -2.728 RESID 37 (M): CB 29.983 29.983 32.801 -2.818 RESID 37 (M): H 8.125 8.125 8.108 0.017 RESID 38 (N): N 122.249 122.249 117.897 4.352 RESID 38 (N): HA 4.362 4.362 4.469 -0.107 RESID 38 (N): C 177.355 177.355 177.098 0.257 RESID 38 (N): CA 56.435 56.435 56.664 -0.229 RESID 38 (N): CB 37.512 37.512 37.145 0.367 RESID 38 (N): H 9.245 9.245 8.633 0.612 RESID 39 (T): N 113.554 113.554 116.640 -3.086 RESID 39 (T): HA 3.853 3.853 3.898 -0.045 RESID 39 (T): C 176.277 176.277 175.517 0.760 RESID 39 (T): CA 65.843 65.843 66.298 -0.455 RESID 39 (T): CB 69.595 69.595 68.424 1.171 RESID 39 (T): H 8.034 8.034 7.498 0.536 RESID 40 (F): N 116.394 116.394 118.591 -2.197 RESID 40 (F): HA 4.820 4.820 4.435 0.385 RESID 40 (F): C 176.255 176.255 177.480 -1.225 RESID 40 (F): CA 59.715 59.715 61.257 -1.542 RESID 40 (F): CB 40.885 40.885 38.512 2.373 RESID 40 (F): H 8.309 8.309 7.993 0.316 RESID 41 (V): N 117.246 117.246 118.714 -1.468 RESID 41 (V): HA 4.306 4.306 3.791 0.515 RESID 41 (V): C 176.704 176.704 178.570 -1.866 RESID 41 (V): CA 65.839 65.839 66.237 -0.398 RESID 41 (V): CB 33.639 33.639 31.348 2.292 RESID 41 (V): H 7.678 7.678 7.635 0.043 RESID 42 (L): N 117.179 117.179 119.876 -2.697 RESID 42 (L): HA 3.948 3.948 4.019 -0.071 RESID 42 (L): C 175.837 175.837 177.914 -2.077 RESID 42 (L): CA 57.296 57.296 56.793 0.503 RESID 42 (L): CB 41.115 41.115 41.784 -0.669 RESID 42 (L): H 8.882 8.882 8.649 0.233 RESID 43 (S): N 105.494 105.494 112.383 -6.889 RESID 43 (S): HA 4.408 4.408 4.390 0.018 RESID 43 (S): C 175.397 175.397 173.986 1.411 RESID 43 (S): CA 57.144 57.144 59.406 -2.262 RESID 43 (S): CB 64.117 64.117 63.152 0.965 RESID 43 (S): H 6.785 6.785 7.549 -0.764 RESID 44 (D): N 126.617 126.617 123.913 2.704 RESID 44 (D): HA 4.811 4.811 4.654 0.157 RESID 44 (D): C 175.644 175.644 175.608 0.036 RESID 44 (D): CA 52.673 52.673 53.149 -0.476 RESID 44 (D): CB 43.673 43.673 42.239 1.434 RESID 44 (D): H 7.443 7.443 7.306 0.137 RESID 45 (P): HA 4.352 4.352 4.168 0.184 RESID 45 (P): C 178.792 178.792 178.342 0.450 RESID 45 (P): CA 65.759 65.759 65.495 0.264 RESID 45 (P): CB 32.339 32.339 31.935 0.404 RESID 46 (G): N 107.270 107.270 105.040 2.230 RESID 46 (G): C 176.799 176.799 176.194 0.605 RESID 46 (G): CA 47.028 47.028 46.891 0.137 RESID 46 (G): H 8.161 8.161 8.111 0.050 RESID 47 (V): N 124.473 124.473 122.299 2.174 RESID 47 (V): HA 3.595 3.595 3.700 -0.105 RESID 47 (V): C 177.886 177.886 178.249 -0.363 RESID 47 (V): CA 66.500 66.500 66.374 0.126 RESID 47 (V): CB 32.425 32.425 31.509 0.916 RESID 47 (V): H 8.344 8.344 7.941 0.403 RESID 48 (S): N 113.807 113.807 115.832 -2.025 RESID 48 (S): HA 4.053 4.053 4.222 -0.169 RESID 48 (S): C 176.889 176.889 176.856 0.033 RESID 48 (S): CA 62.777 62.777 61.496 1.281 RESID 48 (S): CB 62.884 62.884 62.708 0.176 RESID 48 (S): H 9.023 9.023 8.795 0.228 RESID 49 (R): N 119.875 119.875 122.310 -2.435 RESID 49 (R): HA 4.164 4.164 4.140 0.024 RESID 49 (R): C 179.398 179.398 178.723 0.675 RESID 49 (R): CA 59.558 59.558 58.775 0.783 RESID 49 (R): CB 30.247 30.247 29.775 0.472 RESID 49 (R): H 8.081 8.081 7.730 0.351 RESID 50 (L): N 121.717 121.717 119.758 1.959 RESID 50 (L): HA 4.379 4.379 4.045 0.334 RESID 50 (L): C 179.482 179.482 178.864 0.618 RESID 50 (L): CA 58.206 58.206 57.989 0.218 RESID 50 (L): CB 41.835 41.835 41.806 0.029 RESID 50 (L): H 7.291 7.291 7.614 -0.323 RESID 51 (L): N 118.677 118.677 119.568 -0.891 RESID 51 (L): HA 4.290 4.290 3.982 0.308 RESID 51 (L): C 179.233 179.233 178.996 0.237 RESID 51 (L): CA 58.343 58.343 57.796 0.547 RESID 51 (L): CB 42.386 42.386 41.585 0.801 RESID 51 (L): H 8.358 8.358 7.705 0.653 RESID 52 (E): N 116.437 116.437 119.863 -3.426 RESID 52 (E): HA 4.168 4.168 4.089 0.079 RESID 52 (E): C 178.898 178.898 177.955 0.943 RESID 52 (E): CA 58.993 58.993 59.045 -0.052 RESID 52 (E): CB 30.205 30.205 29.439 0.766 RESID 52 (E): H 8.715 8.715 8.294 0.421 RESID 53 (A): N 119.092 119.092 119.920 -0.828 RESID 53 (A): HA 4.427 4.427 4.563 -0.136 RESID 53 (A): C 180.298 180.298 178.155 2.143 RESID 53 (A): CA 54.563 54.563 54.232 0.331 RESID 53 (A): CB 20.218 20.218 19.805 0.413 RESID 53 (A): H 7.782 7.782 7.869 -0.087 RESID 54 (R): N 111.562 111.562 113.872 -2.310 RESID 54 (R): HA 4.655 4.655 4.623 0.032 RESID 54 (R): C 175.560 175.560 175.079 0.481 RESID 54 (R): CA 55.031 55.031 55.244 -0.213 RESID 54 (R): CB 33.337 33.337 31.083 2.254 RESID 54 (R): H 7.740 7.740 7.828 -0.088 RESID 55 (F): N 117.038 117.038 120.686 -3.648 RESID 55 (F): HA 5.662 5.662 5.597 0.065 RESID 55 (F): CA 56.828 56.828 57.056 -0.228 RESID 55 (F): CB 43.282 43.282 42.474 0.808 RESID 55 (F): H 8.555 8.555 8.019 0.536 RESID 56 (V): N 121.038 121.038 123.562 -2.524 RESID 56 (V): HA 4.325 4.325 4.302 0.023 RESID 56 (V): C 175.305 175.305 175.080 0.225 RESID 56 (V): CA 62.946 62.946 61.686 1.260 RESID 56 (V): CB 34.505 34.505 32.480 2.025 RESID 56 (V): H 8.817 8.817 9.445 -0.628 RESID 57 (V): N 125.781 125.781 129.128 -3.347 RESID 57 (V): HA 4.976 4.976 4.176 0.800 RESID 57 (V): C 174.535 174.535 174.461 0.074 RESID 57 (V): CA 61.390 61.390 61.601 -0.211 RESID 57 (V): CB 32.936 32.936 31.605 1.331 RESID 57 (V): H 9.498 9.498 8.335 1.163 RESID 58 (A): N 128.137 128.137 130.930 -2.793 RESID 58 (A): HA 5.621 5.621 5.435 0.186 RESID 58 (A): C 175.953 175.953 176.956 -1.003 RESID 58 (A): CA 48.764 48.764 49.596 -0.832 RESID 58 (A): CB 21.715 21.715 20.549 1.166 RESID 58 (A): H 9.062 9.062 9.031 0.031 RESID 59 (S): N 117.343 117.343 121.232 -3.889 RESID 59 (S): HA 4.693 4.693 4.843 -0.150 RESID 59 (S): C 174.092 174.092 173.981 0.111 RESID 59 (S): CA 56.135 56.135 57.426 -1.291 RESID 59 (S): CB 63.731 63.731 62.983 0.748 RESID 59 (S): H 8.676 8.676 9.131 -0.455 RESID 60 (V): N 129.829 129.829 126.934 2.895 RESID 60 (V): HA 3.929 3.929 4.154 -0.225 RESID 60 (V): C 172.999 172.999 174.272 -1.273 RESID 60 (V): CA 61.522 61.522 61.682 -0.160 RESID 60 (V): CB 33.335 33.335 33.582 -0.247 RESID 60 (V): H 8.716 8.716 8.265 0.451 RESID 61 (S): N 119.457 119.457 120.891 -1.434 RESID 61 (S): HA 4.211 4.211 4.819 -0.608 RESID 61 (S): C 178.511 178.511 175.064 3.447 RESID 61 (S): CA 55.404 55.404 55.856 -0.452 RESID 61 (S): CB 63.080 63.080 64.886 -1.806 RESID 61 (S): H 8.250 8.250 8.538 -0.288 RESID 62 (V): N 123.331 123.331 130.307 -6.976 RESID 62 (V): HA 4.041 4.041 3.880 0.162 RESID 62 (V): C 174.434 174.434 174.524 -0.090 RESID 62 (V): CA 62.777 62.777 63.740 -0.963 RESID 62 (V): CB 29.867 29.867 29.875 -0.008 RESID 62 (V): H 8.954 8.954 8.859 0.095 RESID 63 (D): N 119.953 119.953 119.124 0.829 RESID 63 (D): HA 4.719 4.719 4.704 0.016 RESID 63 (D): C 175.930 175.930 176.240 -0.310 RESID 63 (D): CA 54.930 54.930 54.255 0.675 RESID 63 (D): CB 41.218 41.218 42.099 -0.881 RESID 63 (D): H 7.966 7.966 8.397 -0.431 RESID 64 (T): N 108.822 108.822 113.916 -5.094 RESID 64 (T): HA 4.963 4.963 4.698 0.265 RESID 64 (T): C 173.012 173.012 174.586 -1.574 RESID 64 (T): CA 58.176 58.176 59.728 -1.552 RESID 64 (T): CB 70.326 70.326 69.500 0.826 RESID 64 (T): H 7.315 7.315 7.621 -0.306 RESID 65 (P): HA 4.288 4.288 4.094 0.194 RESID 65 (P): C 180.307 180.307 178.975 1.332 RESID 65 (P): CA 65.841 65.841 66.147 -0.306 RESID 65 (P): CB 31.961 31.961 31.525 0.436 RESID 66 (E): N 118.398 118.398 117.620 0.778 RESID 66 (E): HA 4.161 4.161 4.013 0.148 RESID 66 (E): C 179.940 179.940 178.927 1.013 RESID 66 (E): CA 59.939 59.939 59.285 0.653 RESID 66 (E): CB 28.871 28.871 28.538 0.333 RESID 66 (E): H 9.304 9.304 8.728 0.576 RESID 67 (G): N 110.592 110.592 108.143 2.449 RESID 67 (G): C 176.529 176.529 176.418 0.111 RESID 67 (G): CA 46.864 46.864 46.393 0.471 RESID 67 (G): H 8.172 8.172 7.717 0.455 RESID 68 (Q): N 121.948 121.948 121.889 0.059 RESID 68 (Q): HA 4.013 4.013 3.982 0.031 RESID 68 (Q): C 179.366 179.366 178.443 0.923 RESID 68 (Q): CA 59.191 59.191 59.590 -0.399 RESID 68 (Q): CB 27.934 27.934 28.904 -0.970 RESID 68 (Q): H 8.504 8.504 8.624 -0.120 RESID 69 (E): N 120.280 120.280 119.723 0.557 RESID 69 (E): HA 4.170 4.170 4.058 0.112 RESID 69 (E): C 179.360 179.360 179.120 0.240 RESID 69 (E): CA 59.490 59.490 59.018 0.472 RESID 69 (E): CB 28.931 28.931 29.278 -0.347 RESID 69 (E): H 7.815 7.815 8.434 -0.619 RESID 70 (L): N 121.041 121.041 121.471 -0.430 RESID 70 (L): HA 4.116 4.116 4.039 0.077 RESID 70 (L): C 178.961 178.961 178.920 0.041 RESID 70 (L): CA 58.193 58.193 58.010 0.183 RESID 70 (L): CB 42.727 42.727 41.521 1.206 RESID 70 (L): H 7.758 7.758 7.932 -0.174 RESID 71 (A): N 122.094 122.094 122.168 -0.074 RESID 71 (A): HA 3.573 3.573 3.999 -0.426 RESID 71 (A): C 179.966 179.966 179.366 0.600 RESID 71 (A): CA 55.038 55.038 55.341 -0.303 RESID 71 (A): CB 17.419 17.419 18.525 -1.106 RESID 71 (A): H 8.745 8.745 8.484 0.261 RESID 72 (R): N 118.463 118.463 115.562 2.901 RESID 72 (R): HA 4.121 4.121 4.223 -0.102 RESID 72 (R): C 180.905 180.905 177.568 3.337 RESID 72 (R): CA 59.524 59.524 57.925 1.599 RESID 72 (R): CB 30.302 30.302 29.833 0.469 RESID 72 (R): H 7.862 7.862 7.738 0.124 RESID 73 (R): N 122.223 122.223 119.447 2.776 RESID 73 (R): HA 3.958 3.958 3.995 -0.037 RESID 73 (R): C 178.562 178.562 177.645 0.917 RESID 73 (R): CA 59.538 59.538 58.916 0.622 RESID 73 (R): CB 30.191 30.191 31.110 -0.919 RESID 73 (R): H 8.189 8.189 7.690 0.499 RESID 74 (Y): N 114.319 114.319 115.685 -1.366 RESID 74 (Y): HA 4.401 4.401 4.788 -0.387 RESID 74 (Y): C 174.321 174.321 174.656 -0.335 RESID 74 (Y): CA 59.784 59.784 57.479 2.305 RESID 74 (Y): CB 39.264 39.264 38.975 0.289 RESID 74 (Y): H 8.047 8.047 8.346 -0.299 RESID 75 (R): N 119.572 119.572 118.005 1.567 RESID 75 (R): HA 3.869 3.869 4.056 -0.187 RESID 75 (R): C 175.880 175.880 174.611 1.269 RESID 75 (R): CA 56.840 56.840 56.947 -0.107 RESID 75 (R): CB 26.508 26.508 27.066 -0.558 RESID 75 (R): H 7.865 7.865 8.278 -0.413 RESID 76 (V): N 119.885 119.885 120.808 -0.923 RESID 76 (V): HA 3.791 3.791 4.276 -0.485 RESID 76 (V): C 176.374 176.374 173.648 2.726 RESID 76 (V): CA 60.756 60.756 59.257 1.499 RESID 76 (V): CB 31.913 31.913 33.288 -1.375 RESID 76 (V): H 8.024 8.024 7.878 0.146 RESID 77 (P): HA 4.397 4.397 4.643 -0.246 RESID 77 (P): C 175.829 175.829 176.407 -0.578 RESID 77 (P): CA 63.462 63.462 62.275 1.187 RESID 77 (P): CB 31.757 31.757 32.007 -0.250 RESID 78 (G): N 105.453 105.453 111.998 -6.545 RESID 78 (G): C 171.794 171.794 174.229 -2.435 RESID 78 (G): CA 44.609 44.609 44.768 -0.159 RESID 78 (G): H 6.725 6.725 8.555 -1.830 RESID 79 (T): N 110.056 110.056 116.481 -6.425 RESID 79 (T): HA 4.886 4.886 4.183 0.703 RESID 79 (T): CA 57.957 57.957 60.319 -2.362 RESID 79 (T): CB 70.685 70.685 69.959 0.726 RESID 79 (T): H 8.771 8.771 7.977 0.794 RESID 80 (P): HA 5.079 5.079 4.543 0.536 RESID 80 (P): C 176.536 176.536 175.760 0.776 RESID 80 (P): CA 62.559 62.559 62.478 0.081 RESID 80 (P): CB 35.671 35.671 32.773 2.897 RESID 81 (T): N 116.755 116.755 115.413 1.342 RESID 81 (T): HA 5.425 5.425 4.819 0.606 RESID 81 (T): C 171.960 171.960 172.646 -0.686 RESID 81 (T): CA 63.540 63.540 61.689 1.851 RESID 81 (T): CB 71.840 71.840 72.481 -0.641 RESID 81 (T): H 8.176 8.176 7.700 0.476 RESID 82 (F): N 126.263 126.263 125.275 0.988 RESID 82 (F): HA 5.636 5.636 5.135 0.501 RESID 82 (F): C 174.738 174.738 174.288 0.450 RESID 82 (F): CA 55.770 55.770 56.393 -0.623 RESID 82 (F): CB 41.280 41.280 41.012 0.268 RESID 82 (F): H 9.540 9.540 9.503 0.037 RESID 83 (V): N 123.703 123.703 123.032 0.671 RESID 83 (V): HA 4.541 4.541 4.767 -0.226 RESID 83 (V): C 174.159 174.159 174.709 -0.550 RESID 83 (V): CA 62.029 62.029 61.160 0.869 RESID 83 (V): CB 35.107 35.107 33.511 1.596 RESID 83 (V): H 9.208 9.208 8.996 0.212 RESID 84 (F): N 126.003 126.003 127.395 -1.392 RESID 84 (F): HA 5.810 5.810 5.322 0.488 RESID 84 (F): C 175.481 175.481 175.045 0.436 RESID 84 (F): CA 57.253 57.253 56.972 0.281 RESID 84 (F): CB 41.812 41.812 40.316 1.496 RESID 84 (F): H 8.878 8.878 9.466 -0.588 RESID 85 (L): N 123.597 123.597 123.941 -0.344 RESID 85 (L): HA 5.894 5.894 5.654 0.240 RESID 85 (L): C 176.528 176.528 176.258 0.270 RESID 85 (L): CA 53.370 53.370 53.648 -0.278 RESID 85 (L): CB 48.199 48.199 44.692 3.507 RESID 85 (L): H 9.604 9.604 9.304 0.300 RESID 86 (V): N 118.274 118.274 122.652 -4.378 RESID 86 (V): HA 5.218 5.218 4.663 0.555 RESID 86 (V): CA 57.561 57.561 59.214 -1.653 RESID 86 (V): CB 35.493 35.493 33.415 2.078 RESID 86 (V): H 9.457 9.457 9.294 0.163 RESID 87 (P): HA 3.948 3.948 4.353 -0.405 RESID 87 (P): C 177.132 177.132 175.812 1.320 RESID 87 (P): CA 62.363 62.363 61.859 0.504 RESID 87 (P): CB 30.658 30.658 31.162 -0.504 RESID 88 (K): N 124.554 124.554 125.695 -1.141 RESID 88 (K): HA 4.279 4.279 4.382 -0.103 RESID 88 (K): C 175.739 175.739 176.060 -0.321 RESID 88 (K): CA 55.650 55.650 56.065 -0.415 RESID 88 (K): CB 34.698 34.698 34.793 -0.095 RESID 88 (K): H 8.119 8.119 8.464 -0.345 RESID 89 (A): N 130.786 130.786 127.293 3.493 RESID 89 (A): HA 3.970 3.970 3.977 -0.007 RESID 89 (A): C 176.947 176.947 177.647 -0.700 RESID 89 (A): CA 53.190 53.190 53.570 -0.380 RESID 89 (A): CB 17.379 17.379 17.973 -0.594 RESID 89 (A): H 9.128 9.128 9.025 0.103 RESID 90 (G): N 106.698 106.698 104.470 2.228 RESID 90 (G): C 173.352 173.352 173.343 0.009 RESID 90 (G): CA 45.586 45.586 44.838 0.748 RESID 90 (G): H 8.393 8.393 8.227 0.166 RESID 91 (A): N 125.038 125.038 122.448 2.590 RESID 91 (A): HA 4.577 4.577 4.767 -0.190 RESID 91 (A): C 175.940 175.940 174.799 1.141 RESID 91 (A): CA 50.462 50.462 50.246 0.216 RESID 91 (A): CB 20.652 20.652 20.906 -0.254 RESID 91 (A): H 7.788 7.788 7.614 0.174 RESID 92 (W): N 120.760 120.760 118.407 2.353 RESID 92 (W): HA 5.140 5.140 5.412 -0.272 RESID 92 (W): C 175.960 175.960 176.316 -0.356 RESID 92 (W): CA 56.851 56.851 56.318 0.533 RESID 92 (W): CB 32.673 32.673 31.667 1.006 RESID 92 (W): H 8.235 8.235 8.361 -0.126 RESID 93 (E): N 124.341 124.341 122.984 1.357 RESID 93 (E): HA 4.861 4.861 4.848 0.013 RESID 93 (E): C 175.515 175.515 175.246 0.269 RESID 93 (E): CA 54.779 54.779 54.764 0.015 RESID 93 (E): CB 33.192 33.192 33.484 -0.292 RESID 93 (E): H 9.264 9.264 9.219 0.045 RESID 94 (E): N 126.987 126.987 129.067 -2.080 RESID 94 (E): HA 5.197 5.197 4.607 0.590 RESID 94 (E): C 177.604 177.604 175.643 1.961 RESID 94 (E): CA 56.604 56.604 57.210 -0.606 RESID 94 (E): CB 30.078 30.078 29.624 0.454 RESID 94 (E): H 9.123 9.123 9.156 -0.033 RESID 95 (V): N 122.004 122.004 125.691 -3.687 RESID 95 (V): HA 4.692 4.692 4.340 0.352 RESID 95 (V): C 175.719 175.719 175.175 0.544 RESID 95 (V): CA 61.335 61.335 61.938 -0.604 RESID 95 (V): CB 33.265 33.265 32.590 0.675 RESID 95 (V): H 9.099 9.099 8.454 0.645 RESID 96 (G): N 107.961 107.961 107.869 0.092 RESID 96 (G): C 171.052 171.052 171.520 -0.468 RESID 96 (G): CA 46.112 46.112 45.564 0.548 RESID 96 (G): H 7.754 7.754 7.522 0.232 RESID 97 (R): N 117.467 117.467 126.926 -9.459 RESID 97 (R): HA 5.677 5.677 5.621 0.056 RESID 97 (R): C 174.403 174.403 175.142 -0.739 RESID 97 (R): CA 55.626 55.626 54.955 0.671 RESID 97 (R): CB 34.313 34.313 33.171 1.142 RESID 97 (R): H 8.489 8.489 8.546 -0.057 RESID 98 (L): N 122.922 122.922 127.857 -4.935 RESID 98 (L): HA 4.925 4.925 4.939 -0.014 RESID 98 (L): C 174.871 174.871 175.183 -0.312 RESID 98 (L): CA 53.971 53.971 54.039 -0.068 RESID 98 (L): CB 46.542 46.542 45.553 0.989 RESID 98 (L): H 9.504 9.504 9.438 0.066 RESID 99 (F): N 124.212 124.212 123.219 0.993 RESID 99 (F): HA 5.648 5.648 4.964 0.684 RESID 99 (F): CA 55.751 55.751 57.222 -1.471 RESID 99 (F): CB 41.232 41.232 42.662 -1.430 RESID 99 (F): H 9.146 9.146 8.697 0.449 RESID 100 (G): N 116.438 116.438 115.113 1.325 RESID 100 (G): C 173.343 173.343 173.420 -0.077 RESID 100 (G): CA 43.436 43.436 44.404 -0.968 RESID 100 (G): H 8.464 8.464 7.402 1.062 RESID 101 (S): N 112.597 112.597 116.802 -4.205 RESID 101 (S): HA 4.616 4.616 4.535 0.081 RESID 101 (S): C 175.075 175.075 174.584 0.491 RESID 101 (S): CA 58.288 58.288 59.039 -0.751 RESID 101 (S): CB 64.305 64.305 63.456 0.849 RESID 101 (S): H 8.366 8.366 8.246 0.120 RESID 102 (R): N 119.662 119.662 126.748 -7.086 RESID 102 (R): HA 4.931 4.931 4.886 0.045 RESID 102 (R): CA 52.820 52.820 52.046 0.774 RESID 102 (R): CB 31.442 31.442 30.052 1.390 RESID 102 (R): H 7.767 7.767 8.587 -0.820 RESID 103 (P): HA 4.551 4.551 4.457 0.094 RESID 103 (P): C 177.345 177.345 177.640 -0.295 RESID 103 (P): CA 62.076 62.076 62.459 -0.383 RESID 103 (P): CB 32.868 32.868 32.787 0.081 RESID 104 (R): N 121.205 121.205 122.611 -1.406 RESID 104 (R): HA 3.932 3.932 4.019 -0.087 RESID 104 (R): C 177.368 177.368 178.259 -0.891 RESID 104 (R): CA 60.911 60.911 59.435 1.476 RESID 104 (R): CB 30.164 30.164 29.717 0.447 RESID 104 (R): H 8.986 8.986 8.895 0.091 RESID 105 (A): N 119.508 119.508 119.169 0.339 RESID 105 (A): HA 4.109 4.109 4.291 -0.182 RESID 105 (A): C 181.065 181.065 179.600 1.465 RESID 105 (A): CA 55.745 55.745 54.780 0.965 RESID 105 (A): CB 18.296 18.296 18.079 0.217 RESID 105 (A): H 9.033 9.033 8.409 0.624 RESID 106 (E): N 117.537 117.537 120.780 -3.243 RESID 106 (E): HA 4.129 4.129 4.104 0.025 RESID 106 (E): C 178.041 178.041 178.254 -0.213 RESID 106 (E): CA 58.793 58.793 58.764 0.029 RESID 106 (E): CB 30.234 30.234 29.366 0.867 RESID 106 (E): H 7.201 7.201 7.911 -0.710 RESID 107 (F): N 120.721 120.721 120.391 0.330 RESID 107 (F): HA 4.184 4.184 4.159 0.025 RESID 107 (F): C 177.235 177.235 177.470 -0.235 RESID 107 (F): CA 61.743 61.743 62.041 -0.298 RESID 107 (F): CB 40.083 40.083 39.324 0.759 RESID 107 (F): H 8.555 8.555 8.113 0.442 RESID 108 (L): N 117.219 117.219 119.256 -2.037 RESID 108 (L): HA 3.831 3.831 3.762 0.069 RESID 108 (L): C 178.406 178.406 178.649 -0.243 RESID 108 (L): CA 58.484 58.484 58.163 0.321 RESID 108 (L): CB 42.152 42.152 41.346 0.806 RESID 108 (L): H 8.364 8.364 8.120 0.244 RESID 109 (K): N 118.680 118.680 119.721 -1.041 RESID 109 (K): HA 3.901 3.901 3.812 0.089 RESID 109 (K): C 179.696 179.696 178.905 0.791 RESID 109 (K): CA 60.182 60.182 59.832 0.350 RESID 109 (K): CB 32.266 32.266 32.209 0.057 RESID 109 (K): H 7.330 7.330 7.712 -0.382 RESID 110 (E): N 119.802 119.802 118.990 0.812 RESID 110 (E): HA 3.961 3.961 4.091 -0.130 RESID 110 (E): C 179.903 179.903 178.636 1.267 RESID 110 (E): CA 59.124 59.124 57.933 1.191 RESID 110 (E): CB 28.772 28.772 29.330 -0.558 RESID 110 (E): H 8.077 8.077 7.645 0.432 RESID 111 (L): N 120.129 120.129 121.627 -1.498 RESID 111 (L): HA 3.532 3.532 3.435 0.097 RESID 111 (L): C 179.792 179.792 178.304 1.488 RESID 111 (L): CA 57.434 57.434 57.767 -0.333 RESID 111 (L): CB 42.728 42.728 41.641 1.087 RESID 111 (L): H 8.341 8.341 8.329 0.012 RESID 112 (R): N 118.350 118.350 119.043 -0.693 RESID 112 (R): HA 3.896 3.896 3.936 -0.040 RESID 112 (R): C 179.446 179.446 178.578 0.868 RESID 112 (R): CA 60.323 60.323 58.645 1.678 RESID 112 (R): CB 29.878 29.878 29.412 0.466 RESID 112 (R): H 8.166 8.166 8.006 0.160 RESID 113 (Q): N 118.358 118.358 118.650 -0.292 RESID 113 (Q): HA 4.093 4.093 4.011 0.082 RESID 113 (Q): C 179.137 179.137 178.652 0.485 RESID 113 (Q): CA 58.831 58.831 58.920 -0.089 RESID 113 (Q): CB 28.470 28.470 28.788 -0.318 RESID 113 (Q): H 7.842 7.842 7.541 0.301 RESID 114 (V): N 120.174 120.174 120.499 -0.325 RESID 114 (V): HA 3.651 3.651 3.580 0.071 RESID 114 (V): C 177.853 177.853 177.817 0.036 RESID 114 (V): CA 66.063 66.063 67.037 -0.974 RESID 114 (V): CB 31.239 31.239 31.097 0.142 RESID 114 (V): H 7.947 7.947 8.545 -0.598 RESID 115 (C): N 117.549 117.549 117.175 0.374 RESID 115 (C): HA 4.080 4.080 4.361 -0.281 RESID 115 (C): C 177.204 177.204 176.332 0.872 RESID 115 (C): CA 63.574 63.574 62.232 1.342 RESID 115 (C): CB 26.757 26.757 26.351 0.406 RESID 115 (C): H 7.801 7.801 8.228 -0.427 RESID 116 (V): N 119.053 119.053 118.608 0.445 RESID 116 (V): HA 3.853 3.853 3.890 -0.037 RESID 116 (V): C 178.840 178.840 178.243 0.597 RESID 116 (V): CA 65.442 65.442 65.344 0.098 RESID 116 (V): CB 31.908 31.908 31.719 0.189 RESID 116 (V): H 7.465 7.465 7.526 -0.061 RESID 117 (K): N 121.003 121.003 121.189 -0.186 RESID 117 (K): HA 4.176 4.176 4.086 0.090 RESID 117 (K): C 178.689 178.689 179.437 -0.748 RESID 117 (K): CA 58.555 58.555 59.068 -0.513 RESID 117 (K): CB 32.718 32.718 31.604 1.115 RESID 117 (K): H 7.915 7.915 8.213 -0.298 RESID 118 (G): N 106.132 106.132 106.012 0.120 RESID 118 (G): C 174.909 174.909 175.584 -0.675 RESID 118 (G): CA 45.964 45.964 46.374 -0.410 RESID 118 (G): H 8.472 8.472 7.885 0.587 RESID 119 (G): N 107.977 107.977 109.450 -1.473 RESID 119 (G): C 174.631 174.631 173.411 1.220 RESID 119 (G): CA 45.966 45.966 44.055 1.911 RESID 119 (G): H 7.791 7.791 7.573 0.218 RESID 120 (A): N 123.981 123.981 123.624 0.357 RESID 120 (A): HA 4.413 4.413 4.044 0.369 RESID 120 (A): C 178.143 178.143 176.037 2.106 RESID 120 (A): CA 52.816 52.816 52.502 0.314 RESID 120 (A): CB 19.102 19.102 18.469 0.633 RESID 120 (A): H 8.171 8.171 7.582 0.589 RESID 121 (C): N 117.342 117.342 118.058 -0.716 RESID 121 (C): HA 4.510 4.510 4.599 -0.089 RESID 121 (C): C 175.318 175.318 174.138 1.180 RESID 121 (C): CA 58.974 58.974 59.301 -0.327 RESID 121 (C): CB 28.109 28.109 28.549 -0.440 RESID 121 (C): H 8.200 8.200 8.616 -0.416 RESID 122 (G): N 110.351 110.351 109.206 1.145 RESID 122 (G): C 174.299 174.299 171.675 2.624 RESID 122 (G): CA 45.525 45.525 45.479 0.046 RESID 122 (G): H 8.367 8.367 7.897 0.470 RESID 123 (E): N 120.589 120.589 120.348 0.241 RESID 123 (E): HA 4.307 4.307 4.714 -0.407 RESID 123 (E): C 177.296 177.296 175.838 1.458 RESID 123 (E): CA 56.830 56.830 55.420 1.410 RESID 123 (E): CB 30.461 30.461 30.403 0.058 RESID 123 (E): H 8.280 8.280 8.353 -0.073 RESID 124 (G): N 109.521 109.521 109.365 0.156 RESID 124 (G): C 174.189 174.189 173.909 0.280 RESID 124 (G): CA 45.540 45.540 44.647 0.893 RESID 124 (G): H 8.465 8.465 9.232 -0.767 RESID 125 (H): N 118.418 118.418 119.161 -0.743 RESID 125 (H): CA 55.971 55.971 53.450 2.521 RESID 125 (H): CB 30.073 30.073 27.076 2.997 RESID 125 (H): H 8.244 8.244 7.695 0.549 N HA C CA CB H RESID 3 (L): ----- -0.239 -1.455 0.228 0.154 ----- RESID 4 (R): 0.831 0.081 -1.174 0.067 1.910 -0.295 RESID 5 (W): -3.162 -0.099 0.065 -0.861 1.327 -0.255 RESID 6 (Y): -2.228 -0.069 ----- 1.360 0.986 -0.478 RESID 7 (P): ----- 0.440 0.682 -0.542 0.406 ----- RESID 8 (Y): -0.790 -0.035 ----- -0.464 0.828 -0.029 RESID 9 (P): ----- -0.015 1.727 0.595 -0.754 ----- RESID 10 (E): -0.006 0.049 0.094 -0.197 0.962 -1.481 RESID 11 (A): -1.146 -0.376 -0.559 -0.800 0.472 -0.077 RESID 12 (L): -3.152 -0.221 0.335 0.791 -0.378 -0.164 RESID 13 (A): -2.141 0.080 1.972 0.195 0.051 -0.379 RESID 14 (L): 0.220 0.047 0.713 -0.278 1.109 0.572 RESID 15 (A): 1.903 -0.152 0.943 0.930 1.238 0.718 RESID 16 (Q): -2.659 -0.112 1.016 0.949 0.271 0.395 RESID 17 (A): -0.064 -0.104 0.809 0.855 -0.882 -0.332 RESID 18 (H): -1.831 0.102 -0.741 -0.684 -0.385 -0.000 RESID 19 (G): 2.839 ----- 0.723 2.034 ----- -0.358 RESID 20 (R): -0.632 0.156 -0.998 0.494 2.085 0.311 RESID 21 (M): -2.953 0.206 0.732 0.944 0.141 -1.409 RESID 22 (V): -1.267 0.309 1.747 -0.440 2.308 0.069 RESID 23 (M): -2.216 0.108 -0.300 -0.043 2.620 -0.081 RESID 24 (V): -0.100 0.325 0.109 -0.169 1.432 0.802 RESID 25 (Y): -1.152 0.309 -0.265 -2.808 0.034 0.573 RESID 26 (F): -0.868 0.323 -0.961 -0.266 0.639 0.164 RESID 27 (H): -0.430 -0.217 -0.867 0.443 1.744 -0.836 RESID 28 (S): -1.003 -0.494 0.871 0.212 -1.271 -0.981 RESID 29 (E): 9.152 -0.075 0.408 0.082 0.352 0.783 RESID 30 (H): -1.577 -0.134 -1.039 1.044 -0.012 0.521 RESID 31 (C): 2.982 0.424 0.868 -0.303 4.368 -0.494 RESID 32 (P): ----- 0.096 0.725 -0.986 0.176 ----- RESID 33 (Y): 7.315 0.026 2.359 0.173 -0.042 -0.009 RESID 34 (C): 8.147 0.104 0.481 3.153 1.935 0.888 RESID 35 (Q): 0.280 -0.199 ----- 1.062 -0.189 -0.079 RESID 36 (Q): ----- 0.085 0.317 1.219 0.024 ----- RESID 37 (M): -1.924 0.334 1.641 -2.728 -2.818 0.017 RESID 38 (N): 4.352 -0.107 0.257 -0.229 0.367 0.612 RESID 39 (T): -3.086 -0.045 0.760 -0.455 1.171 0.536 RESID 40 (F): -2.197 0.385 -1.225 -1.542 2.373 0.316 RESID 41 (V): -1.468 0.515 -1.866 -0.398 2.292 0.043 RESID 42 (L): -2.697 -0.071 -2.077 0.503 -0.669 0.233 RESID 43 (S): -6.889 0.018 1.411 -2.262 0.965 -0.764 RESID 44 (D): 2.704 0.157 0.036 -0.476 1.434 0.137 RESID 45 (P): ----- 0.184 0.450 0.264 0.404 ----- RESID 46 (G): 2.230 ----- 0.605 0.137 ----- 0.050 RESID 47 (V): 2.174 -0.105 -0.363 0.126 0.916 0.403 RESID 48 (S): -2.025 -0.169 0.033 1.281 0.176 0.228 RESID 49 (R): -2.435 0.024 0.675 0.783 0.472 0.351 RESID 50 (L): 1.959 0.334 0.618 0.218 0.029 -0.323 RESID 51 (L): -0.891 0.308 0.237 0.547 0.801 0.653 RESID 52 (E): -3.426 0.079 0.943 -0.052 0.766 0.421 RESID 53 (A): -0.828 -0.136 2.143 0.331 0.413 -0.087 RESID 54 (R): -2.310 0.032 0.481 -0.213 2.254 -0.088 RESID 55 (F): -3.648 0.065 ----- -0.228 0.808 0.536 RESID 56 (V): -2.524 0.023 0.225 1.260 2.025 -0.628 RESID 57 (V): -3.347 0.800 0.074 -0.211 1.331 1.163 RESID 58 (A): -2.793 0.186 -1.003 -0.832 1.166 0.031 RESID 59 (S): -3.889 -0.150 0.111 -1.291 0.748 -0.455 RESID 60 (V): 2.895 -0.225 -1.273 -0.160 -0.247 0.451 RESID 61 (S): -1.434 -0.608 3.447 -0.452 -1.806 -0.288 RESID 62 (V): -6.976 0.162 -0.090 -0.963 -0.008 0.095 RESID 63 (D): 0.829 0.016 -0.310 0.675 -0.881 -0.431 RESID 64 (T): -5.094 0.265 -1.574 -1.552 0.826 -0.306 RESID 65 (P): ----- 0.194 1.332 -0.306 0.436 ----- RESID 66 (E): 0.778 0.148 1.013 0.653 0.333 0.576 RESID 67 (G): 2.449 ----- 0.111 0.471 ----- 0.455 RESID 68 (Q): 0.059 0.031 0.923 -0.399 -0.970 -0.120 RESID 69 (E): 0.557 0.112 0.240 0.472 -0.347 -0.619 RESID 70 (L): -0.430 0.077 0.041 0.183 1.206 -0.174 RESID 71 (A): -0.074 -0.426 0.600 -0.303 -1.106 0.261 RESID 72 (R): 2.901 -0.102 3.337 1.599 0.469 0.124 RESID 73 (R): 2.776 -0.037 0.917 0.622 -0.919 0.499 RESID 74 (Y): -1.366 -0.387 -0.335 2.305 0.289 -0.299 RESID 75 (R): 1.567 -0.187 1.269 -0.107 -0.558 -0.413 RESID 76 (V): -0.923 -0.485 2.726 1.499 -1.375 0.146 RESID 77 (P): ----- -0.246 -0.578 1.187 -0.250 ----- RESID 78 (G): -6.545 ----- -2.435 -0.159 ----- -1.830 RESID 79 (T): -6.425 0.703 ----- -2.362 0.726 0.794 RESID 80 (P): ----- 0.536 0.776 0.081 2.897 ----- RESID 81 (T): 1.342 0.606 -0.686 1.851 -0.641 0.476 RESID 82 (F): 0.988 0.501 0.450 -0.623 0.268 0.037 RESID 83 (V): 0.671 -0.226 -0.550 0.869 1.596 0.212 RESID 84 (F): -1.392 0.488 0.436 0.281 1.496 -0.588 RESID 85 (L): -0.344 0.240 0.270 -0.278 3.507 0.300 RESID 86 (V): -4.378 0.555 ----- -1.653 2.078 0.163 RESID 87 (P): ----- -0.405 1.320 0.504 -0.504 ----- RESID 88 (K): -1.141 -0.103 -0.321 -0.415 -0.095 -0.345 RESID 89 (A): 3.493 -0.007 -0.700 -0.380 -0.594 0.103 RESID 90 (G): 2.228 ----- 0.009 0.748 ----- 0.166 RESID 91 (A): 2.590 -0.190 1.141 0.216 -0.254 0.174 RESID 92 (W): 2.353 -0.272 -0.356 0.533 1.006 -0.126 RESID 93 (E): 1.357 0.013 0.269 0.015 -0.292 0.045 RESID 94 (E): -2.080 0.590 1.961 -0.606 0.454 -0.033 RESID 95 (V): -3.687 0.352 0.544 -0.604 0.675 0.645 RESID 96 (G): 0.092 ----- -0.468 0.548 ----- 0.232 RESID 97 (R): -9.459 0.056 -0.739 0.671 1.142 -0.057 RESID 98 (L): -4.935 -0.014 -0.312 -0.068 0.989 0.066 RESID 99 (F): 0.993 0.684 ----- -1.471 -1.430 0.449 RESID 100 (G): 1.325 ----- -0.077 -0.968 ----- 1.062 RESID 101 (S): -4.205 0.081 0.491 -0.751 0.849 0.120 RESID 102 (R): -7.086 0.045 ----- 0.774 1.390 -0.820 RESID 103 (P): ----- 0.094 -0.295 -0.383 0.081 ----- RESID 104 (R): -1.406 -0.087 -0.891 1.476 0.447 0.091 RESID 105 (A): 0.339 -0.182 1.465 0.965 0.217 0.624 RESID 106 (E): -3.243 0.025 -0.213 0.029 0.867 -0.710 RESID 107 (F): 0.330 0.025 -0.235 -0.298 0.759 0.442 RESID 108 (L): -2.037 0.069 -0.243 0.321 0.806 0.244 RESID 109 (K): -1.041 0.089 0.791 0.350 0.057 -0.382 RESID 110 (E): 0.812 -0.130 1.267 1.191 -0.558 0.432 RESID 111 (L): -1.498 0.097 1.488 -0.333 1.087 0.012 RESID 112 (R): -0.693 -0.040 0.868 1.678 0.466 0.160 RESID 113 (Q): -0.292 0.082 0.485 -0.089 -0.318 0.301 RESID 114 (V): -0.325 0.071 0.036 -0.974 0.142 -0.598 RESID 115 (C): 0.374 -0.281 0.872 1.342 0.406 -0.427 RESID 116 (V): 0.445 -0.037 0.597 0.098 0.189 -0.061 RESID 117 (K): -0.186 0.090 -0.748 -0.513 1.115 -0.298 RESID 118 (G): 0.120 ----- -0.675 -0.410 ----- 0.587 RESID 119 (G): -1.473 ----- 1.220 1.911 ----- 0.218 RESID 120 (A): 0.357 0.369 2.106 0.314 0.633 0.589 RESID 121 (C): -0.716 -0.089 1.180 -0.327 -0.440 -0.416 RESID 122 (G): 1.145 ----- 2.624 0.046 ----- 0.470 RESID 123 (E): 0.241 -0.407 1.458 1.410 0.058 -0.073 RESID 124 (G): 0.156 ----- 0.280 0.893 ----- -0.767 RESID 125 (H): -0.743 ----- ----- 2.521 2.997 0.549 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 112 Average Difference: 0.658 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 134 Average Difference: -0.055 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 114 Average Difference: -0.349 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 124 Average Difference: -0.121 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 113 Average Difference: -0.527 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 112 Average Difference: -0.032 +/- 0.512 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.575 -0.525 RESID 2 (S): CA 57.351 57.351 58.569 -1.218 RESID 2 (S): CB 63.259 63.259 63.556 -0.298 RESID 3 (L): HA 4.302 4.302 4.244 0.058 RESID 3 (L): C 175.706 175.706 175.872 -0.166 RESID 3 (L): CA 55.286 55.286 55.398 -0.112 RESID 3 (L): CB 42.920 42.920 42.705 0.215 RESID 4 (R): N 127.222 127.222 127.870 -0.648 RESID 4 (R): HA 4.318 4.318 4.536 -0.218 RESID 4 (R): C 173.862 173.862 174.688 -0.826 RESID 4 (R): CA 54.980 54.980 55.257 -0.277 RESID 4 (R): CB 31.326 31.326 31.194 0.132 RESID 4 (R): H 8.502 8.502 8.614 -0.112 RESID 5 (W): N 123.052 123.052 126.379 -3.327 RESID 5 (W): HA 5.000 5.000 5.426 -0.426 RESID 5 (W): C 176.309 176.309 175.984 0.325 RESID 5 (W): CA 54.681 54.681 55.747 -1.066 RESID 5 (W): CB 30.890 30.890 30.330 0.560 RESID 5 (W): H 8.184 8.184 8.653 -0.469 RESID 6 (Y): N 120.957 120.957 122.861 -1.904 RESID 6 (Y): HA 4.979 4.979 5.002 -0.023 RESID 6 (Y): CA 57.184 57.184 56.080 1.104 RESID 6 (Y): CB 41.337 41.337 41.809 -0.471 RESID 6 (Y): H 8.818 8.818 9.412 -0.594 RESID 7 (P): HA 4.910 4.910 4.626 0.284 RESID 7 (P): C 177.869 177.869 177.437 0.432 RESID 7 (P): CA 62.578 62.578 62.734 -0.156 RESID 7 (P): CB 32.945 32.945 32.732 0.213 RESID 8 (Y): N 122.256 122.256 123.454 -1.198 RESID 8 (Y): HA 4.043 4.043 4.072 -0.029 RESID 8 (Y): CA 64.075 64.075 64.359 -0.284 RESID 8 (Y): CB 36.854 36.854 36.118 0.736 RESID 8 (Y): H 9.408 9.408 9.216 0.192 RESID 9 (P): HA 4.042 4.042 4.161 -0.119 RESID 9 (P): C 180.472 180.472 178.896 1.576 RESID 9 (P): CA 66.386 66.386 65.949 0.437 RESID 9 (P): CB 30.526 30.526 31.148 -0.622 RESID 10 (E): N 118.047 118.047 117.959 0.088 RESID 10 (E): HA 4.054 4.054 4.079 -0.025 RESID 10 (E): C 178.293 178.293 178.526 -0.233 RESID 10 (E): CA 59.030 59.030 58.910 0.119 RESID 10 (E): CB 30.309 30.309 29.097 1.212 RESID 10 (E): H 7.093 7.093 8.469 -1.376 RESID 11 (A): N 121.740 121.740 122.906 -1.166 RESID 11 (A): HA 3.621 3.621 3.996 -0.375 RESID 11 (A): C 178.890 178.890 179.644 -0.754 RESID 11 (A): CA 54.519 54.519 55.409 -0.890 RESID 11 (A): CB 19.045 19.045 18.403 0.642 RESID 11 (A): H 8.447 8.447 8.744 -0.297 RESID 12 (L): N 115.622 115.622 118.845 -3.223 RESID 12 (L): HA 3.451 3.451 3.881 -0.430 RESID 12 (L): C 179.331 179.331 179.086 0.245 RESID 12 (L): CA 58.523 58.523 58.154 0.369 RESID 12 (L): CB 40.445 40.445 41.110 -0.665 RESID 12 (L): H 7.354 7.354 7.659 -0.305 RESID 13 (A): N 120.240 120.240 122.761 -2.521 RESID 13 (A): HA 4.175 4.175 4.174 0.001 RESID 13 (A): C 181.630 181.630 179.741 1.889 RESID 13 (A): CA 55.325 55.325 55.153 0.172 RESID 13 (A): CB 18.155 18.155 18.250 -0.095 RESID 13 (A): H 7.201 7.201 7.640 -0.439 RESID 14 (L): N 120.757 120.757 120.599 0.158 RESID 14 (L): HA 4.087 4.087 3.820 0.267 RESID 14 (L): C 179.635 179.635 179.118 0.517 RESID 14 (L): CA 57.688 57.688 57.538 0.150 RESID 14 (L): CB 42.792 42.792 40.708 2.084 RESID 14 (L): H 8.202 8.202 8.549 -0.347 RESID 15 (A): N 121.483 121.483 119.467 2.016 RESID 15 (A): HA 3.874 3.874 3.996 -0.122 RESID 15 (A): C 180.839 180.839 179.893 0.946 RESID 15 (A): CA 56.248 56.248 55.014 1.234 RESID 15 (A): CB 19.636 19.636 18.500 1.136 RESID 15 (A): H 8.594 8.594 8.132 0.462 RESID 16 (Q): N 117.131 117.131 121.033 -3.902 RESID 16 (Q): HA 3.969 3.969 3.978 -0.009 RESID 16 (Q): C 178.701 178.701 178.451 0.250 RESID 16 (Q): CA 59.153 59.153 58.432 0.721 RESID 16 (Q): CB 28.879 28.879 28.490 0.389 RESID 16 (Q): H 8.609 8.609 8.350 0.259 RESID 17 (A): N 120.088 120.088 120.747 -0.659 RESID 17 (A): HA 4.119 4.119 4.305 -0.186 RESID 17 (A): C 179.305 179.305 178.194 1.111 RESID 17 (A): CA 54.619 54.619 54.038 0.581 RESID 17 (A): CB 18.263 18.263 18.833 -0.570 RESID 17 (A): H 7.635 7.635 8.089 -0.454 RESID 18 (H): N 111.636 111.636 114.037 -2.401 RESID 18 (H): HA 4.812 4.812 4.632 0.180 RESID 18 (H): C 175.021 175.021 175.557 -0.536 RESID 18 (H): CA 55.537 55.537 55.365 0.172 RESID 18 (H): CB 31.211 31.211 30.971 0.240 RESID 18 (H): H 7.728 7.728 7.479 0.249 RESID 19 (G): N 111.899 111.899 108.932 2.967 RESID 19 (G): C 175.071 175.071 174.143 0.928 RESID 19 (G): CA 47.655 47.655 45.681 1.974 RESID 19 (G): H 7.886 7.886 8.153 -0.267 RESID 20 (R): N 118.442 118.442 119.007 -0.565 RESID 20 (R): HA 4.611 4.611 4.552 0.059 RESID 20 (R): C 174.586 174.586 175.186 -0.600 RESID 20 (R): CA 54.512 54.512 53.719 0.793 RESID 20 (R): CB 34.275 34.275 32.633 1.642 RESID 20 (R): H 8.239 8.239 8.185 0.054 RESID 21 (M): N 115.457 115.457 118.074 -2.617 RESID 21 (M): HA 4.870 4.870 4.640 0.230 RESID 21 (M): C 175.707 175.707 174.909 0.798 RESID 21 (M): CA 56.111 56.111 55.073 1.038 RESID 21 (M): CB 35.717 35.717 35.422 0.295 RESID 21 (M): H 7.193 7.193 8.701 -1.508 RESID 22 (V): N 119.607 119.607 121.139 -1.532 RESID 22 (V): HA 5.310 5.310 4.872 0.438 RESID 22 (V): C 176.506 176.506 174.793 1.713 RESID 22 (V): CA 60.429 60.429 60.991 -0.562 RESID 22 (V): CB 35.658 35.658 32.900 2.759 RESID 22 (V): H 9.034 9.034 9.154 -0.120 RESID 23 (M): N 126.309 126.309 129.140 -2.831 RESID 23 (M): HA 4.878 4.878 4.784 0.094 RESID 23 (M): C 173.960 173.960 174.464 -0.504 RESID 23 (M): CA 54.184 54.184 54.353 -0.169 RESID 23 (M): CB 36.920 36.920 33.768 3.152 RESID 23 (M): H 8.704 8.704 9.016 -0.312 RESID 24 (V): N 128.959 128.959 129.397 -0.438 RESID 24 (V): HA 4.338 4.338 3.965 0.373 RESID 24 (V): C 174.245 174.245 174.153 0.092 RESID 24 (V): CA 61.753 61.753 62.138 -0.385 RESID 24 (V): CB 31.821 31.821 31.154 0.667 RESID 24 (V): H 9.908 9.908 9.061 0.847 RESID 25 (Y): N 129.726 129.726 130.775 -1.049 RESID 25 (Y): HA 5.227 5.227 4.989 0.238 RESID 25 (Y): C 173.393 173.393 173.478 -0.085 RESID 25 (Y): CA 53.083 53.083 55.759 -2.676 RESID 25 (Y): CB 39.518 39.518 39.599 -0.081 RESID 25 (Y): H 9.031 9.031 8.689 0.342 RESID 26 (F): N 126.719 126.719 127.632 -0.913 RESID 26 (F): HA 5.095 5.095 4.876 0.219 RESID 26 (F): C 174.151 174.151 174.850 -0.699 RESID 26 (F): CA 57.438 57.438 56.736 0.702 RESID 26 (F): CB 39.624 39.624 39.768 -0.144 RESID 26 (F): H 9.162 9.162 8.945 0.217 RESID 27 (H): N 118.311 118.311 120.073 -1.762 RESID 27 (H): HA 5.162 5.162 4.830 0.332 RESID 27 (H): C 173.044 173.044 173.534 -0.490 RESID 27 (H): CA 53.460 53.460 54.025 -0.565 RESID 27 (H): CB 35.088 35.088 32.619 2.469 RESID 27 (H): H 8.168 8.168 8.602 -0.434 RESID 28 (S): N 112.150 112.150 116.106 -3.956 RESID 28 (S): HA 4.790 4.790 5.395 -0.605 RESID 28 (S): C 176.815 176.815 174.503 2.312 RESID 28 (S): CA 56.260 56.260 56.722 -0.462 RESID 28 (S): CB 65.470 65.470 66.877 -1.407 RESID 28 (S): H 7.545 7.545 8.163 -0.618 RESID 29 (E): N 130.603 130.603 123.622 6.981 RESID 29 (E): HA 4.100 4.100 4.151 -0.051 RESID 29 (E): C 176.980 176.980 177.680 -0.700 RESID 29 (E): CA 58.670 58.670 58.235 0.435 RESID 29 (E): CB 29.639 29.639 29.444 0.195 RESID 29 (E): H 9.681 9.681 9.467 0.214 RESID 30 (H): N 114.752 114.752 117.580 -2.828 RESID 30 (H): HA 4.694 4.694 4.405 0.289 RESID 30 (H): C 173.679 173.679 175.622 -1.943 RESID 30 (H): CA 54.393 54.393 58.091 -3.698 RESID 30 (H): CB 29.372 29.372 30.124 -0.752 RESID 30 (H): H 8.226 8.226 7.757 0.469 RESID 31 (C): N 124.685 124.685 118.668 6.017 RESID 31 (C): HA 4.946 4.946 5.009 -0.063 RESID 31 (C): C 175.771 175.771 173.079 2.692 RESID 31 (C): CA 56.116 56.116 55.527 0.589 RESID 31 (C): CB 31.415 31.415 28.984 2.431 RESID 31 (C): H 7.091 7.091 7.661 -0.570 RESID 32 (P): HA 4.334 4.334 4.487 -0.153 RESID 32 (P): C 179.352 179.352 176.308 3.044 RESID 32 (P): CA 64.193 64.193 63.661 0.532 RESID 32 (P): CB 32.072 32.072 31.640 0.431 RESID 33 (Y): N 125.092 125.092 118.018 7.074 RESID 33 (Y): HA 4.495 4.495 4.427 0.068 RESID 33 (Y): C 179.457 179.457 177.474 1.983 RESID 33 (Y): CA 60.880 60.880 60.581 0.299 RESID 33 (Y): CB 38.345 38.345 37.809 0.536 RESID 33 (Y): H 8.621 8.621 8.295 0.326 RESID 34 (C): N 127.272 127.272 118.530 8.742 RESID 34 (C): HA 4.335 4.335 4.314 0.021 RESID 34 (C): C 176.672 176.672 176.022 0.650 RESID 34 (C): CA 64.159 64.159 60.733 3.426 RESID 34 (C): CB 28.877 28.877 27.175 1.702 RESID 34 (C): H 9.440 9.440 7.628 1.812 RESID 35 (Q): N 118.373 118.373 119.793 -1.420 RESID 35 (Q): HA 4.059 4.059 4.187 -0.128 RESID 35 (Q): CA 59.374 59.374 59.212 0.162 RESID 35 (Q): CB 27.576 27.576 27.410 0.166 RESID 35 (Q): H 7.866 7.866 8.489 -0.623 RESID 36 (Q): HA 4.246 4.246 4.195 0.051 RESID 36 (Q): C 178.881 178.881 178.347 0.534 RESID 36 (Q): CA 59.626 59.626 58.672 0.954 RESID 36 (Q): CB 28.605 28.605 28.553 0.052 RESID 37 (M): N 117.759 117.759 120.406 -2.647 RESID 37 (M): HA 4.488 4.488 4.262 0.226 RESID 37 (M): C 179.838 179.838 177.490 2.348 RESID 37 (M): CA 57.229 57.229 59.444 -2.215 RESID 37 (M): CB 29.983 29.983 32.966 -2.983 RESID 37 (M): H 8.125 8.125 8.190 -0.065 RESID 38 (N): N 122.249 122.249 116.826 5.423 RESID 38 (N): HA 4.362 4.362 4.483 -0.121 RESID 38 (N): C 177.355 177.355 176.958 0.397 RESID 38 (N): CA 56.435 56.435 55.960 0.475 RESID 38 (N): CB 37.512 37.512 38.140 -0.628 RESID 38 (N): H 9.245 9.245 8.524 0.721 RESID 39 (T): N 113.554 113.554 115.696 -2.142 RESID 39 (T): HA 3.853 3.853 4.038 -0.185 RESID 39 (T): C 176.277 176.277 175.758 0.519 RESID 39 (T): CA 65.843 65.843 66.024 -0.181 RESID 39 (T): CB 69.595 69.595 69.119 0.476 RESID 39 (T): H 8.034 8.034 7.379 0.655 RESID 40 (F): N 116.394 116.394 119.836 -3.442 RESID 40 (F): HA 4.820 4.820 4.466 0.354 RESID 40 (F): C 176.255 176.255 177.445 -1.190 RESID 40 (F): CA 59.715 59.715 61.630 -1.915 RESID 40 (F): CB 40.885 40.885 38.844 2.041 RESID 40 (F): H 8.309 8.309 7.598 0.711 RESID 41 (V): N 117.246 117.246 118.696 -1.450 RESID 41 (V): HA 4.306 4.306 3.709 0.597 RESID 41 (V): C 176.704 176.704 178.127 -1.423 RESID 41 (V): CA 65.839 65.839 66.602 -0.763 RESID 41 (V): CB 33.639 33.639 31.616 2.023 RESID 41 (V): H 7.678 7.678 7.757 -0.079 RESID 42 (L): N 117.179 117.179 117.323 -0.144 RESID 42 (L): HA 3.948 3.948 4.054 -0.106 RESID 42 (L): C 175.837 175.837 177.033 -1.196 RESID 42 (L): CA 57.296 57.296 55.946 1.350 RESID 42 (L): CB 41.115 41.115 42.150 -1.035 RESID 42 (L): H 8.882 8.882 8.455 0.427 RESID 43 (S): N 105.494 105.494 112.528 -7.034 RESID 43 (S): HA 4.408 4.408 4.350 0.058 RESID 43 (S): C 175.397 175.397 174.254 1.143 RESID 43 (S): CA 57.144 57.144 59.413 -2.269 RESID 43 (S): CB 64.117 64.117 63.479 0.638 RESID 43 (S): H 6.785 6.785 7.373 -0.588 RESID 44 (D): N 126.617 126.617 123.829 2.788 RESID 44 (D): HA 4.811 4.811 4.568 0.243 RESID 44 (D): C 175.644 175.644 176.074 -0.430 RESID 44 (D): CA 52.673 52.673 53.399 -0.726 RESID 44 (D): CB 43.673 43.673 42.381 1.292 RESID 44 (D): H 7.443 7.443 7.302 0.141 RESID 45 (P): HA 4.352 4.352 4.247 0.105 RESID 45 (P): C 178.792 178.792 178.366 0.426 RESID 45 (P): CA 65.759 65.759 65.016 0.743 RESID 45 (P): CB 32.339 32.339 32.067 0.272 RESID 46 (G): N 107.270 107.270 107.069 0.201 RESID 46 (G): C 176.799 176.799 176.406 0.393 RESID 46 (G): CA 47.028 47.028 46.752 0.276 RESID 46 (G): H 8.161 8.161 8.118 0.043 RESID 47 (V): N 124.473 124.473 122.236 2.237 RESID 47 (V): HA 3.595 3.595 3.684 -0.089 RESID 47 (V): C 177.886 177.886 177.989 -0.103 RESID 47 (V): CA 66.500 66.500 65.971 0.529 RESID 47 (V): CB 32.425 32.425 30.948 1.477 RESID 47 (V): H 8.344 8.344 8.742 -0.398 RESID 48 (S): N 113.807 113.807 115.399 -1.592 RESID 48 (S): HA 4.053 4.053 4.092 -0.039 RESID 48 (S): C 176.889 176.889 176.480 0.409 RESID 48 (S): CA 62.777 62.777 61.688 1.089 RESID 48 (S): CB 62.884 62.884 62.992 -0.108 RESID 48 (S): H 9.023 9.023 8.676 0.347 RESID 49 (R): N 119.875 119.875 121.388 -1.513 RESID 49 (R): HA 4.164 4.164 4.389 -0.225 RESID 49 (R): C 179.398 179.398 178.707 0.691 RESID 49 (R): CA 59.558 59.558 58.970 0.588 RESID 49 (R): CB 30.247 30.247 29.760 0.487 RESID 49 (R): H 8.081 8.081 7.713 0.368 RESID 50 (L): N 121.717 121.717 118.937 2.780 RESID 50 (L): HA 4.379 4.379 4.037 0.342 RESID 50 (L): C 179.482 179.482 177.891 1.591 RESID 50 (L): CA 58.206 58.206 57.531 0.675 RESID 50 (L): CB 41.835 41.835 41.730 0.105 RESID 50 (L): H 7.291 7.291 7.550 -0.259 RESID 51 (L): N 118.677 118.677 116.769 1.908 RESID 51 (L): HA 4.290 4.290 4.098 0.192 RESID 51 (L): C 179.233 179.233 179.568 -0.335 RESID 51 (L): CA 58.343 58.343 56.581 1.762 RESID 51 (L): CB 42.386 42.386 41.011 1.375 RESID 51 (L): H 8.358 8.358 7.237 1.121 RESID 52 (E): N 116.437 116.437 119.264 -2.827 RESID 52 (E): HA 4.168 4.168 3.984 0.184 RESID 52 (E): C 178.898 178.898 178.729 0.169 RESID 52 (E): CA 58.993 58.993 59.060 -0.067 RESID 52 (E): CB 30.205 30.205 29.373 0.832 RESID 52 (E): H 8.715 8.715 8.474 0.241 RESID 53 (A): N 119.092 119.092 120.819 -1.727 RESID 53 (A): HA 4.427 4.427 4.146 0.281 RESID 53 (A): C 180.298 180.298 178.269 2.029 RESID 53 (A): CA 54.563 54.563 54.918 -0.355 RESID 53 (A): CB 20.218 20.218 19.226 0.992 RESID 53 (A): H 7.782 7.782 7.882 -0.100 RESID 54 (R): N 111.562 111.562 112.678 -1.116 RESID 54 (R): HA 4.655 4.655 4.457 0.198 RESID 54 (R): C 175.560 175.560 174.662 0.898 RESID 54 (R): CA 55.031 55.031 55.437 -0.406 RESID 54 (R): CB 33.337 33.337 30.405 2.932 RESID 54 (R): H 7.740 7.740 7.894 -0.154 RESID 55 (F): N 117.038 117.038 121.185 -4.147 RESID 55 (F): HA 5.662 5.662 5.468 0.194 RESID 55 (F): CA 56.828 56.828 57.266 -0.438 RESID 55 (F): CB 43.282 43.282 41.797 1.485 RESID 55 (F): H 8.555 8.555 8.235 0.320 RESID 56 (V): N 121.038 121.038 122.904 -1.866 RESID 56 (V): HA 4.325 4.325 4.296 0.029 RESID 56 (V): C 175.305 175.305 175.114 0.191 RESID 56 (V): CA 62.946 62.946 61.605 1.341 RESID 56 (V): CB 34.505 34.505 32.833 1.672 RESID 56 (V): H 8.817 8.817 9.427 -0.610 RESID 57 (V): N 125.781 125.781 128.733 -2.952 RESID 57 (V): HA 4.976 4.976 4.323 0.653 RESID 57 (V): C 174.535 174.535 174.595 -0.060 RESID 57 (V): CA 61.390 61.390 61.382 0.008 RESID 57 (V): CB 32.936 32.936 32.025 0.911 RESID 57 (V): H 9.498 9.498 8.422 1.076 RESID 58 (A): N 128.137 128.137 131.375 -3.238 RESID 58 (A): HA 5.621 5.621 5.524 0.097 RESID 58 (A): C 175.953 175.953 177.189 -1.236 RESID 58 (A): CA 48.764 48.764 49.749 -0.985 RESID 58 (A): CB 21.715 21.715 20.616 1.099 RESID 58 (A): H 9.062 9.062 9.187 -0.125 RESID 59 (S): N 117.343 117.343 121.358 -4.015 RESID 59 (S): HA 4.693 4.693 4.929 -0.236 RESID 59 (S): C 174.092 174.092 174.086 0.006 RESID 59 (S): CA 56.135 56.135 57.377 -1.242 RESID 59 (S): CB 63.731 63.731 62.950 0.781 RESID 59 (S): H 8.676 8.676 9.155 -0.479 RESID 60 (V): N 129.829 129.829 128.170 1.659 RESID 60 (V): HA 3.929 3.929 4.252 -0.323 RESID 60 (V): C 172.999 172.999 174.818 -1.819 RESID 60 (V): CA 61.522 61.522 61.485 0.037 RESID 60 (V): CB 33.335 33.335 33.425 -0.090 RESID 60 (V): H 8.716 8.716 8.525 0.191 RESID 61 (S): N 119.457 119.457 123.461 -4.004 RESID 61 (S): HA 4.211 4.211 4.011 0.200 RESID 61 (S): C 178.511 178.511 174.959 3.552 RESID 61 (S): CA 55.404 55.404 57.447 -2.043 RESID 61 (S): CB 63.080 63.080 63.720 -0.640 RESID 61 (S): H 8.250 8.250 8.818 -0.568 RESID 62 (V): N 123.331 123.331 125.339 -2.008 RESID 62 (V): HA 4.041 4.041 3.953 0.088 RESID 62 (V): C 174.434 174.434 175.250 -0.816 RESID 62 (V): CA 62.777 62.777 63.041 -0.264 RESID 62 (V): CB 29.867 29.867 30.185 -0.318 RESID 62 (V): H 8.954 8.954 8.479 0.475 RESID 63 (D): N 119.953 119.953 117.305 2.648 RESID 63 (D): HA 4.719 4.719 5.102 -0.383 RESID 63 (D): C 175.930 175.930 175.995 -0.065 RESID 63 (D): CA 54.930 54.930 54.688 0.242 RESID 63 (D): CB 41.218 41.218 42.977 -1.759 RESID 63 (D): H 7.966 7.966 8.394 -0.428 RESID 64 (T): N 108.822 108.822 112.524 -3.702 RESID 64 (T): HA 4.963 4.963 4.866 0.097 RESID 64 (T): C 173.012 173.012 173.548 -0.536 RESID 64 (T): CA 58.176 58.176 58.776 -0.600 RESID 64 (T): CB 70.326 70.326 69.963 0.363 RESID 64 (T): H 7.315 7.315 7.569 -0.254 RESID 65 (P): HA 4.288 4.288 4.079 0.209 RESID 65 (P): C 180.307 180.307 178.405 1.902 RESID 65 (P): CA 65.841 65.841 66.227 -0.386 RESID 65 (P): CB 31.961 31.961 31.537 0.424 RESID 66 (E): N 118.398 118.398 117.792 0.606 RESID 66 (E): HA 4.161 4.161 4.063 0.098 RESID 66 (E): C 179.940 179.940 178.970 0.970 RESID 66 (E): CA 59.939 59.939 59.954 -0.015 RESID 66 (E): CB 28.871 28.871 27.905 0.966 RESID 66 (E): H 9.304 9.304 8.885 0.419 RESID 67 (G): N 110.592 110.592 107.382 3.210 RESID 67 (G): C 176.529 176.529 176.349 0.180 RESID 67 (G): CA 46.864 46.864 46.322 0.542 RESID 67 (G): H 8.172 8.172 8.229 -0.057 RESID 68 (Q): N 121.948 121.948 121.586 0.362 RESID 68 (Q): HA 4.013 4.013 3.938 0.075 RESID 68 (Q): C 179.366 179.366 178.659 0.707 RESID 68 (Q): CA 59.191 59.191 59.329 -0.138 RESID 68 (Q): CB 27.934 27.934 28.679 -0.745 RESID 68 (Q): H 8.504 8.504 8.507 -0.003 RESID 69 (E): N 120.280 120.280 119.866 0.414 RESID 69 (E): HA 4.170 4.170 4.089 0.081 RESID 69 (E): C 179.360 179.360 179.216 0.144 RESID 69 (E): CA 59.490 59.490 59.035 0.455 RESID 69 (E): CB 28.931 28.931 29.366 -0.435 RESID 69 (E): H 7.815 7.815 8.656 -0.841 RESID 70 (L): N 121.041 121.041 120.204 0.837 RESID 70 (L): HA 4.116 4.116 4.067 0.049 RESID 70 (L): C 178.961 178.961 178.909 0.052 RESID 70 (L): CA 58.193 58.193 57.771 0.422 RESID 70 (L): CB 42.727 42.727 41.596 1.131 RESID 70 (L): H 7.758 7.758 7.711 0.047 RESID 71 (A): N 122.094 122.094 121.735 0.359 RESID 71 (A): HA 3.573 3.573 3.839 -0.266 RESID 71 (A): C 179.966 179.966 179.141 0.825 RESID 71 (A): CA 55.038 55.038 55.360 -0.322 RESID 71 (A): CB 17.419 17.419 18.171 -0.752 RESID 71 (A): H 8.745 8.745 8.613 0.132 RESID 72 (R): N 118.463 118.463 116.952 1.511 RESID 72 (R): HA 4.121 4.121 4.044 0.077 RESID 72 (R): C 180.905 180.905 177.646 3.259 RESID 72 (R): CA 59.524 59.524 58.425 1.099 RESID 72 (R): CB 30.302 30.302 29.804 0.498 RESID 72 (R): H 7.862 7.862 7.907 -0.044 RESID 73 (R): N 122.223 122.223 119.613 2.610 RESID 73 (R): HA 3.958 3.958 4.021 -0.063 RESID 73 (R): C 178.562 178.562 178.033 0.529 RESID 73 (R): CA 59.538 59.538 58.218 1.320 RESID 73 (R): CB 30.191 30.191 30.437 -0.246 RESID 73 (R): H 8.189 8.189 7.528 0.661 RESID 74 (Y): N 114.319 114.319 116.305 -1.986 RESID 74 (Y): HA 4.401 4.401 4.387 0.014 RESID 74 (Y): C 174.321 174.321 175.108 -0.787 RESID 74 (Y): CA 59.784 59.784 59.101 0.683 RESID 74 (Y): CB 39.264 39.264 38.643 0.621 RESID 74 (Y): H 8.047 8.047 8.128 -0.081 RESID 75 (R): N 119.572 119.572 116.985 2.587 RESID 75 (R): HA 3.869 3.869 3.889 -0.020 RESID 75 (R): C 175.880 175.880 174.563 1.317 RESID 75 (R): CA 56.840 56.840 57.096 -0.256 RESID 75 (R): CB 26.508 26.508 28.167 -1.659 RESID 75 (R): H 7.865 7.865 7.759 0.106 RESID 76 (V): N 119.885 119.885 120.794 -0.909 RESID 76 (V): HA 3.791 3.791 4.251 -0.460 RESID 76 (V): C 176.374 176.374 173.865 2.509 RESID 76 (V): CA 60.756 60.756 59.166 1.590 RESID 76 (V): CB 31.913 31.913 33.197 -1.284 RESID 76 (V): H 8.024 8.024 7.609 0.415 RESID 77 (P): HA 4.397 4.397 4.512 -0.115 RESID 77 (P): C 175.829 175.829 176.754 -0.925 RESID 77 (P): CA 63.462 63.462 62.169 1.294 RESID 77 (P): CB 31.757 31.757 31.895 -0.138 RESID 78 (G): N 105.453 105.453 111.888 -6.435 RESID 78 (G): C 171.794 171.794 172.490 -0.696 RESID 78 (G): CA 44.609 44.609 44.520 0.090 RESID 78 (G): H 6.725 6.725 8.292 -1.567 RESID 79 (T): N 110.056 110.056 112.056 -2.000 RESID 79 (T): HA 4.886 4.886 5.103 -0.217 RESID 79 (T): CA 57.957 57.957 58.792 -0.835 RESID 79 (T): CB 70.685 70.685 71.486 -0.801 RESID 79 (T): H 8.771 8.771 8.370 0.401 RESID 80 (P): HA 5.079 5.079 4.820 0.259 RESID 80 (P): C 176.536 176.536 176.049 0.487 RESID 80 (P): CA 62.559 62.559 62.252 0.307 RESID 80 (P): CB 35.671 35.671 32.676 2.995 RESID 81 (T): N 116.755 116.755 118.551 -1.796 RESID 81 (T): HA 5.425 5.425 5.359 0.066 RESID 81 (T): C 171.960 171.960 173.114 -1.154 RESID 81 (T): CA 63.540 63.540 61.529 2.011 RESID 81 (T): CB 71.840 71.840 71.424 0.416 RESID 81 (T): H 8.176 8.176 7.938 0.238 RESID 82 (F): N 126.263 126.263 127.154 -0.891 RESID 82 (F): HA 5.636 5.636 5.371 0.265 RESID 82 (F): C 174.738 174.738 174.891 -0.153 RESID 82 (F): CA 55.770 55.770 55.882 -0.112 RESID 82 (F): CB 41.280 41.280 40.344 0.936 RESID 82 (F): H 9.540 9.540 9.435 0.105 RESID 83 (V): N 123.703 123.703 123.600 0.103 RESID 83 (V): HA 4.541 4.541 4.470 0.071 RESID 83 (V): C 174.159 174.159 174.799 -0.640 RESID 83 (V): CA 62.029 62.029 61.787 0.242 RESID 83 (V): CB 35.107 35.107 32.729 2.378 RESID 83 (V): H 9.208 9.208 8.916 0.292 RESID 84 (F): N 126.003 126.003 127.985 -1.982 RESID 84 (F): HA 5.810 5.810 5.371 0.439 RESID 84 (F): C 175.481 175.481 175.094 0.387 RESID 84 (F): CA 57.253 57.253 56.738 0.515 RESID 84 (F): CB 41.812 41.812 39.469 2.343 RESID 84 (F): H 8.878 8.878 8.728 0.150 RESID 85 (L): N 123.597 123.597 124.715 -1.118 RESID 85 (L): HA 5.894 5.894 5.323 0.571 RESID 85 (L): C 176.528 176.528 176.303 0.225 RESID 85 (L): CA 53.370 53.370 53.844 -0.474 RESID 85 (L): CB 48.199 48.199 43.730 4.470 RESID 85 (L): H 9.604 9.604 9.011 0.593 RESID 86 (V): N 118.274 118.274 123.947 -5.673 RESID 86 (V): HA 5.218 5.218 4.643 0.575 RESID 86 (V): CA 57.561 57.561 59.082 -1.521 RESID 86 (V): CB 35.493 35.493 33.750 1.743 RESID 86 (V): H 9.457 9.457 9.231 0.226 RESID 87 (P): HA 3.948 3.948 4.184 -0.236 RESID 87 (P): C 177.132 177.132 175.664 1.468 RESID 87 (P): CA 62.363 62.363 61.438 0.925 RESID 87 (P): CB 30.658 30.658 30.388 0.270 RESID 88 (K): N 124.554 124.554 121.153 3.401 RESID 88 (K): HA 4.279 4.279 4.302 -0.023 RESID 88 (K): C 175.739 175.739 176.116 -0.377 RESID 88 (K): CA 55.650 55.650 55.904 -0.254 RESID 88 (K): CB 34.698 34.698 34.361 0.338 RESID 88 (K): H 8.119 8.119 8.088 0.031 RESID 89 (A): N 130.786 130.786 126.334 4.452 RESID 89 (A): HA 3.970 3.970 3.984 -0.014 RESID 89 (A): C 176.947 176.947 177.156 -0.209 RESID 89 (A): CA 53.190 53.190 54.002 -0.812 RESID 89 (A): CB 17.379 17.379 17.665 -0.286 RESID 89 (A): H 9.128 9.128 8.780 0.348 RESID 90 (G): N 106.698 106.698 106.463 0.235 RESID 90 (G): C 173.352 173.352 172.903 0.449 RESID 90 (G): CA 45.586 45.586 45.214 0.372 RESID 90 (G): H 8.393 8.393 8.136 0.257 RESID 91 (A): N 125.038 125.038 122.273 2.765 RESID 91 (A): HA 4.577 4.577 4.552 0.025 RESID 91 (A): C 175.940 175.940 174.790 1.150 RESID 91 (A): CA 50.462 50.462 51.779 -1.317 RESID 91 (A): CB 20.652 20.652 20.759 -0.107 RESID 91 (A): H 7.788 7.788 7.580 0.208 RESID 92 (W): N 120.760 120.760 120.125 0.635 RESID 92 (W): HA 5.140 5.140 5.217 -0.077 RESID 92 (W): C 175.960 175.960 176.725 -0.765 RESID 92 (W): CA 56.851 56.851 56.811 0.040 RESID 92 (W): CB 32.673 32.673 30.750 1.923 RESID 92 (W): H 8.235 8.235 8.498 -0.263 RESID 93 (E): N 124.341 124.341 124.272 0.069 RESID 93 (E): HA 4.861 4.861 4.740 0.121 RESID 93 (E): C 175.515 175.515 175.397 0.118 RESID 93 (E): CA 54.779 54.779 54.780 -0.001 RESID 93 (E): CB 33.192 33.192 32.929 0.263 RESID 93 (E): H 9.264 9.264 9.066 0.198 RESID 94 (E): N 126.987 126.987 129.416 -2.429 RESID 94 (E): HA 5.197 5.197 4.746 0.451 RESID 94 (E): C 177.604 177.604 177.347 0.257 RESID 94 (E): CA 56.604 56.604 56.480 0.124 RESID 94 (E): CB 30.078 30.078 29.897 0.181 RESID 94 (E): H 9.123 9.123 9.142 -0.019 RESID 95 (V): N 122.004 122.004 120.441 1.563 RESID 95 (V): HA 4.692 4.692 4.168 0.524 RESID 95 (V): C 175.719 175.719 175.143 0.576 RESID 95 (V): CA 61.335 61.335 62.704 -1.369 RESID 95 (V): CB 33.265 33.265 32.452 0.813 RESID 95 (V): H 9.099 9.099 8.640 0.459 RESID 96 (G): N 107.961 107.961 105.311 2.650 RESID 96 (G): C 171.052 171.052 171.936 -0.884 RESID 96 (G): CA 46.112 46.112 44.871 1.241 RESID 96 (G): H 7.754 7.754 7.559 0.195 RESID 97 (R): N 117.467 117.467 122.114 -4.647 RESID 97 (R): HA 5.677 5.677 5.691 -0.014 RESID 97 (R): C 174.403 174.403 174.877 -0.474 RESID 97 (R): CA 55.626 55.626 54.201 1.425 RESID 97 (R): CB 34.313 34.313 32.887 1.426 RESID 97 (R): H 8.489 8.489 8.463 0.026 RESID 98 (L): N 122.922 122.922 124.461 -1.539 RESID 98 (L): HA 4.925 4.925 4.848 0.077 RESID 98 (L): C 174.871 174.871 174.897 -0.026 RESID 98 (L): CA 53.971 53.971 54.291 -0.320 RESID 98 (L): CB 46.542 46.542 44.627 1.915 RESID 98 (L): H 9.504 9.504 9.172 0.332 RESID 99 (F): N 124.212 124.212 124.132 0.080 RESID 99 (F): HA 5.648 5.648 5.893 -0.245 RESID 99 (F): CA 55.751 55.751 56.653 -0.902 RESID 99 (F): CB 41.232 41.232 42.019 -0.787 RESID 99 (F): H 9.146 9.146 8.783 0.363 RESID 100 (G): N 116.438 116.438 114.373 2.065 RESID 100 (G): C 173.343 173.343 172.562 0.781 RESID 100 (G): CA 43.436 43.436 44.905 -1.469 RESID 100 (G): H 8.464 8.464 7.617 0.847 RESID 101 (S): N 112.597 112.597 115.664 -3.067 RESID 101 (S): HA 4.616 4.616 4.533 0.083 RESID 101 (S): C 175.075 175.075 174.767 0.308 RESID 101 (S): CA 58.288 58.288 58.221 0.067 RESID 101 (S): CB 64.305 64.305 63.486 0.819 RESID 101 (S): H 8.366 8.366 8.477 -0.111 RESID 102 (R): N 119.662 119.662 122.311 -2.649 RESID 102 (R): HA 4.931 4.931 4.449 0.482 RESID 102 (R): CA 52.820 52.820 54.388 -1.568 RESID 102 (R): CB 31.442 31.442 29.812 1.630 RESID 102 (R): H 7.767 7.767 7.928 -0.161 RESID 103 (P): HA 4.551 4.551 4.488 0.063 RESID 103 (P): C 177.345 177.345 177.525 -0.180 RESID 103 (P): CA 62.076 62.076 62.742 -0.666 RESID 103 (P): CB 32.868 32.868 32.478 0.390 RESID 104 (R): N 121.205 121.205 120.022 1.183 RESID 104 (R): HA 3.932 3.932 3.937 -0.005 RESID 104 (R): C 177.368 177.368 178.037 -0.669 RESID 104 (R): CA 60.911 60.911 59.503 1.408 RESID 104 (R): CB 30.164 30.164 29.228 0.936 RESID 104 (R): H 8.986 8.986 8.695 0.291 RESID 105 (A): N 119.508 119.508 122.092 -2.584 RESID 105 (A): HA 4.109 4.109 4.095 0.014 RESID 105 (A): C 181.065 181.065 180.185 0.880 RESID 105 (A): CA 55.745 55.745 55.016 0.729 RESID 105 (A): CB 18.296 18.296 18.007 0.289 RESID 105 (A): H 9.033 9.033 8.449 0.584 RESID 106 (E): N 117.537 117.537 119.251 -1.714 RESID 106 (E): HA 4.129 4.129 4.107 0.022 RESID 106 (E): C 178.041 178.041 178.868 -0.827 RESID 106 (E): CA 58.793 58.793 59.212 -0.419 RESID 106 (E): CB 30.234 30.234 29.217 1.017 RESID 106 (E): H 7.201 7.201 8.043 -0.842 RESID 107 (F): N 120.721 120.721 121.829 -1.108 RESID 107 (F): HA 4.184 4.184 4.072 0.112 RESID 107 (F): C 177.235 177.235 177.057 0.178 RESID 107 (F): CA 61.743 61.743 61.987 -0.244 RESID 107 (F): CB 40.083 40.083 39.237 0.846 RESID 107 (F): H 8.555 8.555 8.019 0.536 RESID 108 (L): N 117.219 117.219 118.651 -1.432 RESID 108 (L): HA 3.831 3.831 3.813 0.018 RESID 108 (L): C 178.406 178.406 178.862 -0.456 RESID 108 (L): CA 58.484 58.484 57.713 0.771 RESID 108 (L): CB 42.152 42.152 41.543 0.609 RESID 108 (L): H 8.364 8.364 8.867 -0.503 RESID 109 (K): N 118.680 118.680 120.081 -1.401 RESID 109 (K): HA 3.901 3.901 3.855 0.046 RESID 109 (K): C 179.696 179.696 179.093 0.603 RESID 109 (K): CA 60.182 60.182 60.353 -0.171 RESID 109 (K): CB 32.266 32.266 32.085 0.181 RESID 109 (K): H 7.330 7.330 7.757 -0.427 RESID 110 (E): N 119.802 119.802 118.786 1.016 RESID 110 (E): HA 3.961 3.961 4.020 -0.059 RESID 110 (E): C 179.903 179.903 178.854 1.049 RESID 110 (E): CA 59.124 59.124 58.649 0.475 RESID 110 (E): CB 28.772 28.772 29.349 -0.577 RESID 110 (E): H 8.077 8.077 7.783 0.294 RESID 111 (L): N 120.129 120.129 121.181 -1.052 RESID 111 (L): HA 3.532 3.532 3.560 -0.028 RESID 111 (L): C 179.792 179.792 178.605 1.187 RESID 111 (L): CA 57.434 57.434 57.494 -0.060 RESID 111 (L): CB 42.728 42.728 41.618 1.110 RESID 111 (L): H 8.341 8.341 8.091 0.250 RESID 112 (R): N 118.350 118.350 119.266 -0.916 RESID 112 (R): HA 3.896 3.896 4.023 -0.127 RESID 112 (R): C 179.446 179.446 179.336 0.110 RESID 112 (R): CA 60.323 60.323 58.283 2.040 RESID 112 (R): CB 29.878 29.878 29.239 0.639 RESID 112 (R): H 8.166 8.166 8.322 -0.156 RESID 113 (Q): N 118.358 118.358 118.449 -0.091 RESID 113 (Q): HA 4.093 4.093 4.088 0.005 RESID 113 (Q): C 179.137 179.137 178.293 0.844 RESID 113 (Q): CA 58.831 58.831 58.019 0.812 RESID 113 (Q): CB 28.470 28.470 27.932 0.538 RESID 113 (Q): H 7.842 7.842 7.622 0.220 RESID 114 (V): N 120.174 120.174 120.808 -0.634 RESID 114 (V): HA 3.651 3.651 3.615 0.036 RESID 114 (V): C 177.853 177.853 177.909 -0.056 RESID 114 (V): CA 66.063 66.063 66.791 -0.728 RESID 114 (V): CB 31.239 31.239 30.826 0.413 RESID 114 (V): H 7.947 7.947 8.179 -0.232 RESID 115 (C): N 117.549 117.549 117.877 -0.328 RESID 115 (C): HA 4.080 4.080 4.372 -0.292 RESID 115 (C): C 177.204 177.204 176.880 0.324 RESID 115 (C): CA 63.574 63.574 61.128 2.446 RESID 115 (C): CB 26.757 26.757 26.076 0.681 RESID 115 (C): H 7.801 7.801 8.287 -0.486 RESID 116 (V): N 119.053 119.053 122.301 -3.248 RESID 116 (V): HA 3.853 3.853 3.710 0.143 RESID 116 (V): C 178.840 178.840 178.236 0.604 RESID 116 (V): CA 65.442 65.442 66.266 -0.824 RESID 116 (V): CB 31.908 31.908 31.630 0.278 RESID 116 (V): H 7.465 7.465 7.362 0.103 RESID 117 (K): N 121.003 121.003 120.686 0.317 RESID 117 (K): HA 4.176 4.176 4.077 0.099 RESID 117 (K): C 178.689 178.689 179.618 -0.929 RESID 117 (K): CA 58.555 58.555 59.653 -1.098 RESID 117 (K): CB 32.718 32.718 32.104 0.614 RESID 117 (K): H 7.915 7.915 8.319 -0.404 RESID 118 (G): N 106.132 106.132 106.686 -0.554 RESID 118 (G): C 174.909 174.909 175.000 -0.091 RESID 118 (G): CA 45.964 45.964 46.504 -0.540 RESID 118 (G): H 8.472 8.472 8.618 -0.146 RESID 119 (G): N 107.977 107.977 107.131 0.846 RESID 119 (G): C 174.631 174.631 173.261 1.370 RESID 119 (G): CA 45.966 45.966 44.643 1.323 RESID 119 (G): H 7.791 7.791 7.692 0.099 RESID 120 (A): N 123.981 123.981 121.813 2.168 RESID 120 (A): HA 4.413 4.413 4.503 -0.090 RESID 120 (A): C 178.143 178.143 176.698 1.445 RESID 120 (A): CA 52.816 52.816 52.696 0.120 RESID 120 (A): CB 19.102 19.102 19.359 -0.257 RESID 120 (A): H 8.171 8.171 7.501 0.670 RESID 121 (C): N 117.342 117.342 117.628 -0.286 RESID 121 (C): HA 4.510 4.510 3.814 0.696 RESID 121 (C): C 175.318 175.318 176.907 -1.589 RESID 121 (C): CA 58.974 58.974 61.588 -2.614 RESID 121 (C): CB 28.109 28.109 26.534 1.575 RESID 121 (C): H 8.200 8.200 8.105 0.095 RESID 122 (G): N 110.351 110.351 109.344 1.007 RESID 122 (G): C 174.299 174.299 175.007 -0.708 RESID 122 (G): CA 45.525 45.525 46.307 -0.782 RESID 122 (G): H 8.367 8.367 8.252 0.115 RESID 123 (E): N 120.589 120.589 121.480 -0.891 RESID 123 (E): HA 4.307 4.307 4.425 -0.118 RESID 123 (E): C 177.296 177.296 176.605 0.691 RESID 123 (E): CA 56.830 56.830 55.083 1.747 RESID 123 (E): CB 30.461 30.461 28.830 1.631 RESID 123 (E): H 8.280 8.280 7.764 0.516 RESID 124 (G): N 109.521 109.521 107.644 1.877 RESID 124 (G): C 174.189 174.189 174.295 -0.106 RESID 124 (G): CA 45.540 45.540 45.454 0.086 RESID 124 (G): H 8.465 8.465 7.756 0.709 RESID 125 (H): N 118.418 118.418 118.207 0.211 RESID 125 (H): CA 55.971 55.971 57.150 -1.179 RESID 125 (H): CB 30.073 30.073 32.227 -2.154 RESID 125 (H): H 8.244 8.244 7.570 0.674 N HA C CA CB H RESID 3 (L): ----- 0.058 -0.166 -0.112 0.215 ----- RESID 4 (R): -0.648 -0.218 -0.826 -0.277 0.132 -0.112 RESID 5 (W): -3.327 -0.426 0.325 -1.066 0.560 -0.469 RESID 6 (Y): -1.904 -0.023 ----- 1.104 -0.471 -0.594 RESID 7 (P): ----- 0.284 0.432 -0.156 0.213 ----- RESID 8 (Y): -1.198 -0.029 ----- -0.284 0.736 0.192 RESID 9 (P): ----- -0.119 1.576 0.437 -0.622 ----- RESID 10 (E): 0.088 -0.025 -0.233 0.119 1.212 -1.376 RESID 11 (A): -1.166 -0.375 -0.754 -0.890 0.642 -0.297 RESID 12 (L): -3.223 -0.430 0.245 0.369 -0.665 -0.305 RESID 13 (A): -2.521 0.001 1.889 0.172 -0.095 -0.439 RESID 14 (L): 0.158 0.267 0.517 0.150 2.084 -0.347 RESID 15 (A): 2.016 -0.122 0.946 1.234 1.136 0.462 RESID 16 (Q): -3.902 -0.009 0.250 0.721 0.389 0.259 RESID 17 (A): -0.659 -0.186 1.111 0.581 -0.570 -0.454 RESID 18 (H): -2.401 0.180 -0.536 0.172 0.240 0.249 RESID 19 (G): 2.967 ----- 0.928 1.974 ----- -0.267 RESID 20 (R): -0.565 0.059 -0.600 0.793 1.642 0.054 RESID 21 (M): -2.617 0.230 0.798 1.038 0.295 -1.508 RESID 22 (V): -1.532 0.438 1.713 -0.562 2.759 -0.120 RESID 23 (M): -2.831 0.094 -0.504 -0.169 3.152 -0.312 RESID 24 (V): -0.438 0.373 0.092 -0.385 0.667 0.847 RESID 25 (Y): -1.049 0.238 -0.085 -2.676 -0.081 0.342 RESID 26 (F): -0.913 0.219 -0.699 0.702 -0.144 0.217 RESID 27 (H): -1.762 0.332 -0.490 -0.565 2.469 -0.434 RESID 28 (S): -3.956 -0.605 2.312 -0.462 -1.407 -0.618 RESID 29 (E): 6.981 -0.051 -0.700 0.435 0.195 0.214 RESID 30 (H): -2.828 0.289 -1.943 -3.698 -0.752 0.469 RESID 31 (C): 6.017 -0.063 2.692 0.589 2.431 -0.570 RESID 32 (P): ----- -0.153 3.044 0.532 0.431 ----- RESID 33 (Y): 7.074 0.068 1.983 0.299 0.536 0.326 RESID 34 (C): 8.742 0.021 0.650 3.426 1.702 1.812 RESID 35 (Q): -1.420 -0.128 ----- 0.162 0.166 -0.623 RESID 36 (Q): ----- 0.051 0.534 0.954 0.052 ----- RESID 37 (M): -2.647 0.226 2.348 -2.215 -2.983 -0.065 RESID 38 (N): 5.423 -0.121 0.397 0.475 -0.628 0.721 RESID 39 (T): -2.142 -0.185 0.519 -0.181 0.476 0.655 RESID 40 (F): -3.442 0.354 -1.190 -1.915 2.041 0.711 RESID 41 (V): -1.450 0.597 -1.423 -0.763 2.023 -0.079 RESID 42 (L): -0.144 -0.106 -1.196 1.350 -1.035 0.427 RESID 43 (S): -7.034 0.058 1.143 -2.269 0.638 -0.588 RESID 44 (D): 2.788 0.243 -0.430 -0.726 1.292 0.141 RESID 45 (P): ----- 0.105 0.426 0.743 0.272 ----- RESID 46 (G): 0.201 ----- 0.393 0.276 ----- 0.043 RESID 47 (V): 2.237 -0.089 -0.103 0.529 1.477 -0.398 RESID 48 (S): -1.592 -0.039 0.409 1.089 -0.108 0.347 RESID 49 (R): -1.513 -0.225 0.691 0.588 0.487 0.368 RESID 50 (L): 2.780 0.342 1.591 0.675 0.105 -0.259 RESID 51 (L): 1.908 0.192 -0.335 1.762 1.375 1.121 RESID 52 (E): -2.827 0.184 0.169 -0.067 0.832 0.241 RESID 53 (A): -1.727 0.281 2.029 -0.355 0.992 -0.100 RESID 54 (R): -1.116 0.198 0.898 -0.406 2.932 -0.154 RESID 55 (F): -4.147 0.194 ----- -0.438 1.485 0.320 RESID 56 (V): -1.866 0.029 0.191 1.341 1.672 -0.610 RESID 57 (V): -2.952 0.653 -0.060 0.008 0.911 1.076 RESID 58 (A): -3.238 0.097 -1.236 -0.985 1.099 -0.125 RESID 59 (S): -4.015 -0.236 0.006 -1.242 0.781 -0.479 RESID 60 (V): 1.659 -0.323 -1.819 0.037 -0.090 0.191 RESID 61 (S): -4.004 0.200 3.552 -2.043 -0.640 -0.568 RESID 62 (V): -2.008 0.088 -0.816 -0.264 -0.318 0.475 RESID 63 (D): 2.648 -0.383 -0.065 0.242 -1.759 -0.428 RESID 64 (T): -3.702 0.097 -0.536 -0.600 0.363 -0.254 RESID 65 (P): ----- 0.209 1.902 -0.386 0.424 ----- RESID 66 (E): 0.606 0.098 0.970 -0.015 0.966 0.419 RESID 67 (G): 3.210 ----- 0.180 0.542 ----- -0.057 RESID 68 (Q): 0.362 0.075 0.707 -0.138 -0.745 -0.003 RESID 69 (E): 0.414 0.081 0.144 0.455 -0.435 -0.841 RESID 70 (L): 0.837 0.049 0.052 0.422 1.131 0.047 RESID 71 (A): 0.359 -0.266 0.825 -0.322 -0.752 0.132 RESID 72 (R): 1.511 0.077 3.259 1.099 0.498 -0.044 RESID 73 (R): 2.610 -0.063 0.529 1.320 -0.246 0.661 RESID 74 (Y): -1.986 0.014 -0.787 0.683 0.621 -0.081 RESID 75 (R): 2.587 -0.020 1.317 -0.256 -1.659 0.106 RESID 76 (V): -0.909 -0.460 2.509 1.590 -1.284 0.415 RESID 77 (P): ----- -0.115 -0.925 1.294 -0.138 ----- RESID 78 (G): -6.435 ----- -0.696 0.090 ----- -1.567 RESID 79 (T): -2.000 -0.217 ----- -0.835 -0.801 0.401 RESID 80 (P): ----- 0.259 0.487 0.307 2.995 ----- RESID 81 (T): -1.796 0.066 -1.154 2.011 0.416 0.238 RESID 82 (F): -0.891 0.265 -0.153 -0.112 0.936 0.105 RESID 83 (V): 0.103 0.071 -0.640 0.242 2.378 0.292 RESID 84 (F): -1.982 0.439 0.387 0.515 2.343 0.150 RESID 85 (L): -1.118 0.571 0.225 -0.474 4.470 0.593 RESID 86 (V): -5.673 0.575 ----- -1.521 1.743 0.226 RESID 87 (P): ----- -0.236 1.468 0.925 0.270 ----- RESID 88 (K): 3.401 -0.023 -0.377 -0.254 0.338 0.031 RESID 89 (A): 4.452 -0.014 -0.209 -0.812 -0.286 0.348 RESID 90 (G): 0.235 ----- 0.449 0.372 ----- 0.257 RESID 91 (A): 2.765 0.025 1.150 -1.317 -0.107 0.208 RESID 92 (W): 0.635 -0.077 -0.765 0.040 1.923 -0.263 RESID 93 (E): 0.069 0.121 0.118 -0.001 0.263 0.198 RESID 94 (E): -2.429 0.451 0.257 0.124 0.181 -0.019 RESID 95 (V): 1.563 0.524 0.576 -1.369 0.813 0.459 RESID 96 (G): 2.650 ----- -0.884 1.241 ----- 0.195 RESID 97 (R): -4.647 -0.014 -0.474 1.425 1.426 0.026 RESID 98 (L): -1.539 0.077 -0.026 -0.320 1.915 0.332 RESID 99 (F): 0.080 -0.245 ----- -0.902 -0.787 0.363 RESID 100 (G): 2.065 ----- 0.781 -1.469 ----- 0.847 RESID 101 (S): -3.067 0.083 0.308 0.067 0.819 -0.111 RESID 102 (R): -2.649 0.482 ----- -1.568 1.630 -0.161 RESID 103 (P): ----- 0.063 -0.180 -0.666 0.390 ----- RESID 104 (R): 1.183 -0.005 -0.669 1.408 0.936 0.291 RESID 105 (A): -2.584 0.014 0.880 0.729 0.289 0.584 RESID 106 (E): -1.714 0.022 -0.827 -0.419 1.017 -0.842 RESID 107 (F): -1.108 0.112 0.178 -0.244 0.846 0.536 RESID 108 (L): -1.432 0.018 -0.456 0.771 0.609 -0.503 RESID 109 (K): -1.401 0.046 0.603 -0.171 0.181 -0.427 RESID 110 (E): 1.016 -0.059 1.049 0.475 -0.577 0.294 RESID 111 (L): -1.052 -0.028 1.187 -0.060 1.110 0.250 RESID 112 (R): -0.916 -0.127 0.110 2.040 0.639 -0.156 RESID 113 (Q): -0.091 0.005 0.844 0.812 0.538 0.220 RESID 114 (V): -0.634 0.036 -0.056 -0.728 0.413 -0.232 RESID 115 (C): -0.328 -0.292 0.324 2.446 0.681 -0.486 RESID 116 (V): -3.248 0.143 0.604 -0.824 0.278 0.103 RESID 117 (K): 0.317 0.099 -0.929 -1.098 0.614 -0.404 RESID 118 (G): -0.554 ----- -0.091 -0.540 ----- -0.146 RESID 119 (G): 0.846 ----- 1.370 1.323 ----- 0.099 RESID 120 (A): 2.168 -0.090 1.445 0.120 -0.257 0.670 RESID 121 (C): -0.286 0.696 -1.589 -2.614 1.575 0.095 RESID 122 (G): 1.007 ----- -0.708 -0.782 ----- 0.115 RESID 123 (E): -0.891 -0.118 0.691 1.747 1.631 0.516 RESID 124 (G): 1.877 ----- -0.106 0.086 ----- 0.709 RESID 125 (H): 0.211 ----- ----- -1.179 -2.154 0.674 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 112 Average Difference: 0.473 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 134 Average Difference: -0.069 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 114 Average Difference: -0.309 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 124 Average Difference: -0.028 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 113 Average Difference: -0.555 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 112 Average Difference: -0.046 +/- 0.509 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.050 4.050 4.539 -0.489 RESID 2 (S): CA 57.351 57.351 58.369 -1.018 RESID 2 (S): CB 63.259 63.259 64.557 -1.298 RESID 3 (L): HA 4.302 4.302 4.577 -0.275 RESID 3 (L): C 175.706 175.706 175.453 0.253 RESID 3 (L): CA 55.286 55.286 54.423 0.863 RESID 3 (L): CB 42.920 42.920 45.009 -2.089 RESID 4 (R): N 127.222 127.222 124.878 2.344 RESID 4 (R): HA 4.318 4.318 4.518 -0.200 RESID 4 (R): C 173.862 173.862 174.403 -0.541 RESID 4 (R): CA 54.980 54.980 54.717 0.263 RESID 4 (R): CB 31.326 31.326 30.344 0.982 RESID 4 (R): H 8.502 8.502 9.067 -0.565 RESID 5 (W): N 123.052 123.052 125.764 -2.712 RESID 5 (W): HA 5.000 5.000 5.332 -0.332 RESID 5 (W): C 176.309 176.309 176.096 0.213 RESID 5 (W): CA 54.681 54.681 55.630 -0.949 RESID 5 (W): CB 30.890 30.890 30.621 0.269 RESID 5 (W): H 8.184 8.184 8.305 -0.121 RESID 6 (Y): N 120.957 120.957 120.938 0.019 RESID 6 (Y): HA 4.979 4.979 5.022 -0.043 RESID 6 (Y): CA 57.184 57.184 55.820 1.364 RESID 6 (Y): CB 41.337 41.337 41.513 -0.175 RESID 6 (Y): H 8.818 8.818 9.379 -0.561 RESID 7 (P): HA 4.910 4.910 4.797 0.113 RESID 7 (P): C 177.869 177.869 177.597 0.272 RESID 7 (P): CA 62.578 62.578 62.666 -0.088 RESID 7 (P): CB 32.945 32.945 32.717 0.228 RESID 8 (Y): N 122.256 122.256 123.278 -1.022 RESID 8 (Y): HA 4.043 4.043 4.052 -0.009 RESID 8 (Y): CA 64.075 64.075 64.410 -0.335 RESID 8 (Y): CB 36.854 36.854 36.063 0.791 RESID 8 (Y): H 9.408 9.408 9.077 0.331 RESID 9 (P): HA 4.042 4.042 4.145 -0.103 RESID 9 (P): C 180.472 180.472 178.831 1.641 RESID 9 (P): CA 66.386 66.386 65.794 0.592 RESID 9 (P): CB 30.526 30.526 31.310 -0.784 RESID 10 (E): N 118.047 118.047 118.399 -0.352 RESID 10 (E): HA 4.054 4.054 4.059 -0.005 RESID 10 (E): C 178.293 178.293 178.318 -0.025 RESID 10 (E): CA 59.030 59.030 59.350 -0.320 RESID 10 (E): CB 30.309 30.309 29.390 0.919 RESID 10 (E): H 7.093 7.093 8.623 -1.530 RESID 11 (A): N 121.740 121.740 122.777 -1.037 RESID 11 (A): HA 3.621 3.621 3.994 -0.373 RESID 11 (A): C 178.890 178.890 179.461 -0.571 RESID 11 (A): CA 54.519 54.519 55.364 -0.845 RESID 11 (A): CB 19.045 19.045 18.568 0.477 RESID 11 (A): H 8.447 8.447 8.642 -0.195 RESID 12 (L): N 115.622 115.622 119.543 -3.921 RESID 12 (L): HA 3.451 3.451 3.719 -0.268 RESID 12 (L): C 179.331 179.331 178.967 0.364 RESID 12 (L): CA 58.523 58.523 58.321 0.202 RESID 12 (L): CB 40.445 40.445 41.105 -0.660 RESID 12 (L): H 7.354 7.354 7.647 -0.293 RESID 13 (A): N 120.240 120.240 122.339 -2.099 RESID 13 (A): HA 4.175 4.175 4.220 -0.045 RESID 13 (A): C 181.630 181.630 179.762 1.868 RESID 13 (A): CA 55.325 55.325 54.785 0.540 RESID 13 (A): CB 18.155 18.155 18.547 -0.391 RESID 13 (A): H 7.201 7.201 7.919 -0.718 RESID 14 (L): N 120.757 120.757 120.875 -0.118 RESID 14 (L): HA 4.087 4.087 3.851 0.236 RESID 14 (L): C 179.635 179.635 179.115 0.520 RESID 14 (L): CA 57.688 57.688 57.496 0.192 RESID 14 (L): CB 42.792 42.792 40.627 2.164 RESID 14 (L): H 8.202 8.202 8.112 0.090 RESID 15 (A): N 121.483 121.483 120.102 1.381 RESID 15 (A): HA 3.874 3.874 3.994 -0.120 RESID 15 (A): C 180.839 180.839 179.749 1.090 RESID 15 (A): CA 56.248 56.248 55.096 1.151 RESID 15 (A): CB 19.636 19.636 18.555 1.081 RESID 15 (A): H 8.594 8.594 8.219 0.375 RESID 16 (Q): N 117.131 117.131 120.014 -2.883 RESID 16 (Q): HA 3.969 3.969 4.004 -0.035 RESID 16 (Q): C 178.701 178.701 177.811 0.890 RESID 16 (Q): CA 59.153 59.153 58.698 0.455 RESID 16 (Q): CB 28.879 28.879 28.881 -0.002 RESID 16 (Q): H 8.609 8.609 8.620 -0.011 RESID 17 (A): N 120.088 120.088 119.788 0.300 RESID 17 (A): HA 4.119 4.119 4.268 -0.149 RESID 17 (A): C 179.305 179.305 178.278 1.027 RESID 17 (A): CA 54.619 54.619 53.781 0.838 RESID 17 (A): CB 18.263 18.263 19.081 -0.818 RESID 17 (A): H 7.635 7.635 8.111 -0.476 RESID 18 (H): N 111.636 111.636 114.664 -3.028 RESID 18 (H): HA 4.812 4.812 4.636 0.176 RESID 18 (H): C 175.021 175.021 175.660 -0.639 RESID 18 (H): CA 55.537 55.537 55.261 0.276 RESID 18 (H): CB 31.211 31.211 31.052 0.159 RESID 18 (H): H 7.728 7.728 7.402 0.326 RESID 19 (G): N 111.899 111.899 109.388 2.511 RESID 19 (G): C 175.071 175.071 174.095 0.976 RESID 19 (G): CA 47.655 47.655 45.720 1.935 RESID 19 (G): H 7.886 7.886 8.210 -0.324 RESID 20 (R): N 118.442 118.442 118.657 -0.215 RESID 20 (R): HA 4.611 4.611 4.531 0.080 RESID 20 (R): C 174.586 174.586 175.341 -0.755 RESID 20 (R): CA 54.512 54.512 53.662 0.850 RESID 20 (R): CB 34.275 34.275 32.661 1.614 RESID 20 (R): H 8.239 8.239 8.216 0.023 RESID 21 (M): N 115.457 115.457 118.651 -3.194 RESID 21 (M): HA 4.870 4.870 4.616 0.254 RESID 21 (M): C 175.707 175.707 175.064 0.643 RESID 21 (M): CA 56.111 56.111 55.425 0.686 RESID 21 (M): CB 35.717 35.717 35.071 0.646 RESID 21 (M): H 7.193 7.193 8.834 -1.641 RESID 22 (V): N 119.607 119.607 120.688 -1.081 RESID 22 (V): HA 5.310 5.310 4.738 0.572 RESID 22 (V): C 176.506 176.506 174.627 1.879 RESID 22 (V): CA 60.429 60.429 61.490 -1.061 RESID 22 (V): CB 35.658 35.658 33.336 2.322 RESID 22 (V): H 9.034 9.034 9.173 -0.139 RESID 23 (M): N 126.309 126.309 128.096 -1.787 RESID 23 (M): HA 4.878 4.878 4.806 0.072 RESID 23 (M): C 173.960 173.960 174.429 -0.469 RESID 23 (M): CA 54.184 54.184 53.987 0.196 RESID 23 (M): CB 36.920 36.920 34.325 2.595 RESID 23 (M): H 8.704 8.704 8.556 0.148 RESID 24 (V): N 128.959 128.959 128.693 0.266 RESID 24 (V): HA 4.338 4.338 3.968 0.370 RESID 24 (V): C 174.245 174.245 174.376 -0.131 RESID 24 (V): CA 61.753 61.753 61.950 -0.197 RESID 24 (V): CB 31.821 31.821 30.327 1.494 RESID 24 (V): H 9.908 9.908 9.159 0.749 RESID 25 (Y): N 129.726 129.726 130.999 -1.273 RESID 25 (Y): HA 5.227 5.227 4.854 0.373 RESID 25 (Y): C 173.393 173.393 173.581 -0.188 RESID 25 (Y): CA 53.083 53.083 55.846 -2.763 RESID 25 (Y): CB 39.518 39.518 39.053 0.465 RESID 25 (Y): H 9.031 9.031 9.109 -0.078 RESID 26 (F): N 126.719 126.719 127.910 -1.191 RESID 26 (F): HA 5.095 5.095 4.782 0.312 RESID 26 (F): C 174.151 174.151 174.792 -0.641 RESID 26 (F): CA 57.438 57.438 57.206 0.232 RESID 26 (F): CB 39.624 39.624 39.217 0.407 RESID 26 (F): H 9.162 9.162 8.826 0.336 RESID 27 (H): N 118.311 118.311 120.224 -1.913 RESID 27 (H): HA 5.162 5.162 4.877 0.285 RESID 27 (H): C 173.044 173.044 173.923 -0.879 RESID 27 (H): CA 53.460 53.460 53.482 -0.022 RESID 27 (H): CB 35.088 35.088 32.487 2.600 RESID 27 (H): H 8.168 8.168 8.842 -0.674 RESID 28 (S): N 112.150 112.150 116.143 -3.993 RESID 28 (S): HA 4.790 4.790 4.848 -0.058 RESID 28 (S): C 176.815 176.815 174.602 2.213 RESID 28 (S): CA 56.260 56.260 56.257 0.003 RESID 28 (S): CB 65.470 65.470 66.673 -1.203 RESID 28 (S): H 7.545 7.545 7.713 -0.168 RESID 29 (E): N 130.603 130.603 120.913 9.690 RESID 29 (E): HA 4.100 4.100 4.186 -0.086 RESID 29 (E): C 176.980 176.980 177.154 -0.174 RESID 29 (E): CA 58.670 58.670 58.721 -0.051 RESID 29 (E): CB 29.639 29.639 29.459 0.180 RESID 29 (E): H 9.681 9.681 8.704 0.977 RESID 30 (H): N 114.752 114.752 116.914 -2.162 RESID 30 (H): HA 4.694 4.694 4.475 0.219 RESID 30 (H): C 173.679 173.679 175.133 -1.454 RESID 30 (H): CA 54.393 54.393 57.210 -2.817 RESID 30 (H): CB 29.372 29.372 29.789 -0.417 RESID 30 (H): H 8.226 8.226 8.005 0.221 RESID 31 (C): N 124.685 124.685 117.557 7.128 RESID 31 (C): HA 4.946 4.946 4.872 0.074 RESID 31 (C): C 175.771 175.771 173.270 2.501 RESID 31 (C): CA 56.116 56.116 56.398 -0.282 RESID 31 (C): CB 31.415 31.415 29.015 2.400 RESID 31 (C): H 7.091 7.091 7.833 -0.742 RESID 32 (P): HA 4.334 4.334 4.549 -0.215 RESID 32 (P): C 179.352 179.352 177.051 2.301 RESID 32 (P): CA 64.193 64.193 63.142 1.051 RESID 32 (P): CB 32.072 32.072 31.362 0.710 RESID 33 (Y): N 125.092 125.092 122.722 2.370 RESID 33 (Y): HA 4.495 4.495 4.314 0.181 RESID 33 (Y): C 179.457 179.457 176.622 2.835 RESID 33 (Y): CA 60.880 60.880 61.615 -0.735 RESID 33 (Y): CB 38.345 38.345 38.293 0.052 RESID 33 (Y): H 8.621 8.621 8.236 0.385 RESID 34 (C): N 127.272 127.272 118.079 9.193 RESID 34 (C): HA 4.335 4.335 4.187 0.148 RESID 34 (C): C 176.672 176.672 175.978 0.694 RESID 34 (C): CA 64.159 64.159 59.476 4.683 RESID 34 (C): CB 28.877 28.877 26.568 2.309 RESID 34 (C): H 9.440 9.440 8.436 1.004 RESID 35 (Q): N 118.373 118.373 118.903 -0.530 RESID 35 (Q): HA 4.059 4.059 4.024 0.035 RESID 35 (Q): CA 59.374 59.374 58.708 0.666 RESID 35 (Q): CB 27.576 27.576 27.899 -0.323 RESID 35 (Q): H 7.866 7.866 7.716 0.150 RESID 36 (Q): HA 4.246 4.246 4.179 0.067 RESID 36 (Q): C 178.881 178.881 178.009 0.872 RESID 36 (Q): CA 59.626 59.626 58.400 1.226 RESID 36 (Q): CB 28.605 28.605 28.753 -0.148 RESID 37 (M): N 117.759 117.759 118.475 -0.716 RESID 37 (M): HA 4.488 4.488 4.150 0.338 RESID 37 (M): C 179.838 179.838 178.555 1.283 RESID 37 (M): CA 57.229 57.229 57.716 -0.487 RESID 37 (M): CB 29.983 29.983 31.959 -1.976 RESID 37 (M): H 8.125 8.125 7.623 0.502 RESID 38 (N): N 122.249 122.249 117.212 5.037 RESID 38 (N): HA 4.362 4.362 4.555 -0.193 RESID 38 (N): C 177.355 177.355 176.953 0.402 RESID 38 (N): CA 56.435 56.435 55.818 0.617 RESID 38 (N): CB 37.512 37.512 37.108 0.404 RESID 38 (N): H 9.245 9.245 8.898 0.347 RESID 39 (T): N 113.554 113.554 116.969 -3.415 RESID 39 (T): HA 3.853 3.853 3.949 -0.096 RESID 39 (T): C 176.277 176.277 174.878 1.399 RESID 39 (T): CA 65.843 65.843 66.294 -0.451 RESID 39 (T): CB 69.595 69.595 68.765 0.830 RESID 39 (T): H 8.034 8.034 7.189 0.845 RESID 40 (F): N 116.394 116.394 117.569 -1.175 RESID 40 (F): HA 4.820 4.820 4.450 0.370 RESID 40 (F): C 176.255 176.255 177.018 -0.763 RESID 40 (F): CA 59.715 59.715 60.690 -0.975 RESID 40 (F): CB 40.885 40.885 39.225 1.660 RESID 40 (F): H 8.309 8.309 7.546 0.763 RESID 41 (V): N 117.246 117.246 118.654 -1.408 RESID 41 (V): HA 4.306 4.306 3.700 0.606 RESID 41 (V): C 176.704 176.704 178.096 -1.392 RESID 41 (V): CA 65.839 65.839 66.426 -0.587 RESID 41 (V): CB 33.639 33.639 31.521 2.118 RESID 41 (V): H 7.678 7.678 7.763 -0.085 RESID 42 (L): N 117.179 117.179 117.546 -0.367 RESID 42 (L): HA 3.948 3.948 4.037 -0.089 RESID 42 (L): C 175.837 175.837 176.888 -1.051 RESID 42 (L): CA 57.296 57.296 55.748 1.548 RESID 42 (L): CB 41.115 41.115 41.968 -0.853 RESID 42 (L): H 8.882 8.882 7.974 0.908 RESID 43 (S): N 105.494 105.494 111.500 -6.006 RESID 43 (S): HA 4.408 4.408 4.484 -0.076 RESID 43 (S): C 175.397 175.397 173.640 1.757 RESID 43 (S): CA 57.144 57.144 58.619 -1.475 RESID 43 (S): CB 64.117 64.117 64.287 -0.171 RESID 43 (S): H 6.785 6.785 7.366 -0.581 RESID 44 (D): N 126.617 126.617 122.831 3.786 RESID 44 (D): HA 4.811 4.811 4.495 0.316 RESID 44 (D): C 175.644 175.644 176.110 -0.466 RESID 44 (D): CA 52.673 52.673 53.468 -0.795 RESID 44 (D): CB 43.673 43.673 42.422 1.251 RESID 44 (D): H 7.443 7.443 7.332 0.111 RESID 45 (P): HA 4.352 4.352 4.172 0.180 RESID 45 (P): C 178.792 178.792 178.624 0.168 RESID 45 (P): CA 65.759 65.759 65.395 0.364 RESID 45 (P): CB 32.339 32.339 32.031 0.308 RESID 46 (G): N 107.270 107.270 106.210 1.060 RESID 46 (G): C 176.799 176.799 176.566 0.233 RESID 46 (G): CA 47.028 47.028 46.941 0.087 RESID 46 (G): H 8.161 8.161 8.160 0.001 RESID 47 (V): N 124.473 124.473 122.604 1.869 RESID 47 (V): HA 3.595 3.595 3.636 -0.041 RESID 47 (V): C 177.886 177.886 178.094 -0.208 RESID 47 (V): CA 66.500 66.500 66.473 0.027 RESID 47 (V): CB 32.425 32.425 31.544 0.881 RESID 47 (V): H 8.344 8.344 8.343 0.001 RESID 48 (S): N 113.807 113.807 115.797 -1.990 RESID 48 (S): HA 4.053 4.053 4.056 -0.003 RESID 48 (S): C 176.889 176.889 176.583 0.306 RESID 48 (S): CA 62.777 62.777 62.188 0.589 RESID 48 (S): CB 62.884 62.884 62.570 0.314 RESID 48 (S): H 9.023 9.023 8.493 0.530 RESID 49 (R): N 119.875 119.875 120.846 -0.971 RESID 49 (R): HA 4.164 4.164 4.001 0.163 RESID 49 (R): C 179.398 179.398 178.598 0.800 RESID 49 (R): CA 59.558 59.558 59.492 0.066 RESID 49 (R): CB 30.247 30.247 29.982 0.265 RESID 49 (R): H 8.081 8.081 8.070 0.011 RESID 50 (L): N 121.717 121.717 119.919 1.798 RESID 50 (L): HA 4.379 4.379 4.046 0.333 RESID 50 (L): C 179.482 179.482 178.989 0.493 RESID 50 (L): CA 58.206 58.206 57.556 0.650 RESID 50 (L): CB 41.835 41.835 41.641 0.194 RESID 50 (L): H 7.291 7.291 7.586 -0.295 RESID 51 (L): N 118.677 118.677 119.894 -1.217 RESID 51 (L): HA 4.290 4.290 3.946 0.344 RESID 51 (L): C 179.233 179.233 179.426 -0.193 RESID 51 (L): CA 58.343 58.343 57.692 0.651 RESID 51 (L): CB 42.386 42.386 40.249 2.137 RESID 51 (L): H 8.358 8.358 7.679 0.679 RESID 52 (E): N 116.437 116.437 118.448 -2.011 RESID 52 (E): HA 4.168 4.168 3.986 0.182 RESID 52 (E): C 178.898 178.898 178.719 0.179 RESID 52 (E): CA 58.993 58.993 59.013 -0.020 RESID 52 (E): CB 30.205 30.205 29.077 1.128 RESID 52 (E): H 8.715 8.715 8.687 0.028 RESID 53 (A): N 119.092 119.092 119.643 -0.551 RESID 53 (A): HA 4.427 4.427 4.174 0.253 RESID 53 (A): C 180.298 180.298 178.058 2.240 RESID 53 (A): CA 54.563 54.563 54.362 0.201 RESID 53 (A): CB 20.218 20.218 19.450 0.768 RESID 53 (A): H 7.782 7.782 7.580 0.202 RESID 54 (R): N 111.562 111.562 111.843 -0.281 RESID 54 (R): HA 4.655 4.655 4.502 0.153 RESID 54 (R): C 175.560 175.560 175.003 0.557 RESID 54 (R): CA 55.031 55.031 55.308 -0.277 RESID 54 (R): CB 33.337 33.337 31.151 2.186 RESID 54 (R): H 7.740 7.740 7.901 -0.161 RESID 55 (F): N 117.038 117.038 120.477 -3.439 RESID 55 (F): HA 5.662 5.662 5.607 0.055 RESID 55 (F): CA 56.828 56.828 56.699 0.129 RESID 55 (F): CB 43.282 43.282 43.085 0.197 RESID 55 (F): H 8.555 8.555 8.735 -0.180 RESID 56 (V): N 121.038 121.038 120.969 0.069 RESID 56 (V): HA 4.325 4.325 4.390 -0.065 RESID 56 (V): C 175.305 175.305 174.910 0.395 RESID 56 (V): CA 62.946 62.946 60.868 2.078 RESID 56 (V): CB 34.505 34.505 33.038 1.467 RESID 56 (V): H 8.817 8.817 9.317 -0.500 RESID 57 (V): N 125.781 125.781 128.055 -2.274 RESID 57 (V): HA 4.976 4.976 4.167 0.809 RESID 57 (V): C 174.535 174.535 174.536 -0.001 RESID 57 (V): CA 61.390 61.390 60.844 0.546 RESID 57 (V): CB 32.936 32.936 30.499 2.437 RESID 57 (V): H 9.498 9.498 8.068 1.430 RESID 58 (A): N 128.137 128.137 131.943 -3.806 RESID 58 (A): HA 5.621 5.621 5.467 0.154 RESID 58 (A): C 175.953 175.953 177.224 -1.271 RESID 58 (A): CA 48.764 48.764 49.871 -1.107 RESID 58 (A): CB 21.715 21.715 20.725 0.990 RESID 58 (A): H 9.062 9.062 8.917 0.145 RESID 59 (S): N 117.343 117.343 121.383 -4.040 RESID 59 (S): HA 4.693 4.693 5.055 -0.362 RESID 59 (S): C 174.092 174.092 174.075 0.017 RESID 59 (S): CA 56.135 56.135 57.242 -1.107 RESID 59 (S): CB 63.731 63.731 63.093 0.638 RESID 59 (S): H 8.676 8.676 9.177 -0.501 RESID 60 (V): N 129.829 129.829 127.769 2.060 RESID 60 (V): HA 3.929 3.929 4.340 -0.411 RESID 60 (V): C 172.999 172.999 174.998 -1.999 RESID 60 (V): CA 61.522 61.522 61.485 0.037 RESID 60 (V): CB 33.335 33.335 33.766 -0.431 RESID 60 (V): H 8.716 8.716 8.870 -0.154 RESID 61 (S): N 119.457 119.457 123.030 -3.573 RESID 61 (S): HA 4.211 4.211 3.905 0.306 RESID 61 (S): C 178.511 178.511 174.946 3.565 RESID 61 (S): CA 55.404 55.404 57.560 -2.156 RESID 61 (S): CB 63.080 63.080 63.111 -0.031 RESID 61 (S): H 8.250 8.250 8.813 -0.563 RESID 62 (V): N 123.331 123.331 124.749 -1.418 RESID 62 (V): HA 4.041 4.041 3.889 0.152 RESID 62 (V): C 174.434 174.434 176.276 -1.842 RESID 62 (V): CA 62.777 62.777 64.043 -1.266 RESID 62 (V): CB 29.867 29.867 30.922 -1.055 RESID 62 (V): H 8.954 8.954 8.680 0.274 RESID 63 (D): N 119.953 119.953 116.877 3.076 RESID 63 (D): HA 4.719 4.719 4.437 0.282 RESID 63 (D): C 175.930 175.930 176.538 -0.608 RESID 63 (D): CA 54.930 54.930 55.270 -0.340 RESID 63 (D): CB 41.218 41.218 40.975 0.243 RESID 63 (D): H 7.966 7.966 7.983 -0.017 RESID 64 (T): N 108.822 108.822 112.546 -3.724 RESID 64 (T): HA 4.963 4.963 4.733 0.230 RESID 64 (T): C 173.012 173.012 174.417 -1.405 RESID 64 (T): CA 58.176 58.176 59.439 -1.263 RESID 64 (T): CB 70.326 70.326 70.110 0.216 RESID 64 (T): H 7.315 7.315 7.287 0.028 RESID 65 (P): HA 4.288 4.288 4.167 0.121 RESID 65 (P): C 180.307 180.307 178.665 1.642 RESID 65 (P): CA 65.841 65.841 66.148 -0.307 RESID 65 (P): CB 31.961 31.961 31.559 0.402 RESID 66 (E): N 118.398 118.398 117.734 0.664 RESID 66 (E): HA 4.161 4.161 4.129 0.032 RESID 66 (E): C 179.940 179.940 178.967 0.973 RESID 66 (E): CA 59.939 59.939 59.590 0.349 RESID 66 (E): CB 28.871 28.871 27.885 0.986 RESID 66 (E): H 9.304 9.304 8.891 0.413 RESID 67 (G): N 110.592 110.592 108.362 2.230 RESID 67 (G): C 176.529 176.529 176.315 0.214 RESID 67 (G): CA 46.864 46.864 46.416 0.448 RESID 67 (G): H 8.172 8.172 7.885 0.287 RESID 68 (Q): N 121.948 121.948 121.593 0.355 RESID 68 (Q): HA 4.013 4.013 3.967 0.046 RESID 68 (Q): C 179.366 179.366 178.363 1.003 RESID 68 (Q): CA 59.191 59.191 58.859 0.332 RESID 68 (Q): CB 27.934 27.934 28.855 -0.921 RESID 68 (Q): H 8.504 8.504 8.678 -0.174 RESID 69 (E): N 120.280 120.280 120.792 -0.512 RESID 69 (E): HA 4.170 4.170 4.111 0.059 RESID 69 (E): C 179.360 179.360 178.734 0.626 RESID 69 (E): CA 59.490 59.490 58.844 0.646 RESID 69 (E): CB 28.931 28.931 29.073 -0.142 RESID 69 (E): H 7.815 7.815 8.227 -0.412 RESID 70 (L): N 121.041 121.041 120.120 0.921 RESID 70 (L): HA 4.116 4.116 4.135 -0.019 RESID 70 (L): C 178.961 178.961 178.965 -0.004 RESID 70 (L): CA 58.193 58.193 57.669 0.524 RESID 70 (L): CB 42.727 42.727 41.573 1.154 RESID 70 (L): H 7.758 7.758 8.062 -0.304 RESID 71 (A): N 122.094 122.094 121.678 0.416 RESID 71 (A): HA 3.573 3.573 3.845 -0.272 RESID 71 (A): C 179.966 179.966 179.694 0.272 RESID 71 (A): CA 55.038 55.038 55.052 -0.014 RESID 71 (A): CB 17.419 17.419 18.020 -0.601 RESID 71 (A): H 8.745 8.745 8.339 0.406 RESID 72 (R): N 118.463 118.463 118.372 0.091 RESID 72 (R): HA 4.121 4.121 3.996 0.125 RESID 72 (R): C 180.905 180.905 177.960 2.945 RESID 72 (R): CA 59.524 59.524 59.092 0.432 RESID 72 (R): CB 30.302 30.302 30.112 0.190 RESID 72 (R): H 7.862 7.862 7.645 0.217 RESID 73 (R): N 122.223 122.223 118.172 4.051 RESID 73 (R): HA 3.958 3.958 3.920 0.038 RESID 73 (R): C 178.562 178.562 178.245 0.317 RESID 73 (R): CA 59.538 59.538 58.740 0.798 RESID 73 (R): CB 30.191 30.191 30.466 -0.275 RESID 73 (R): H 8.189 8.189 7.960 0.229 RESID 74 (Y): N 114.319 114.319 115.504 -1.185 RESID 74 (Y): HA 4.401 4.401 4.515 -0.114 RESID 74 (Y): C 174.321 174.321 174.620 -0.299 RESID 74 (Y): CA 59.784 59.784 57.931 1.853 RESID 74 (Y): CB 39.264 39.264 39.032 0.232 RESID 74 (Y): H 8.047 8.047 8.228 -0.181 RESID 75 (R): N 119.572 119.572 116.464 3.108 RESID 75 (R): HA 3.869 3.869 4.037 -0.168 RESID 75 (R): C 175.880 175.880 174.716 1.164 RESID 75 (R): CA 56.840 56.840 56.823 0.017 RESID 75 (R): CB 26.508 26.508 27.691 -1.183 RESID 75 (R): H 7.865 7.865 7.471 0.394 RESID 76 (V): N 119.885 119.885 122.273 -2.388 RESID 76 (V): HA 3.791 3.791 4.269 -0.478 RESID 76 (V): C 176.374 176.374 173.641 2.733 RESID 76 (V): CA 60.756 60.756 59.703 1.054 RESID 76 (V): CB 31.913 31.913 32.660 -0.747 RESID 76 (V): H 8.024 8.024 8.074 -0.050 RESID 77 (P): HA 4.397 4.397 4.642 -0.245 RESID 77 (P): C 175.829 175.829 176.558 -0.729 RESID 77 (P): CA 63.462 63.462 61.928 1.534 RESID 77 (P): CB 31.757 31.757 31.448 0.309 RESID 78 (G): N 105.453 105.453 112.290 -6.837 RESID 78 (G): C 171.794 171.794 172.312 -0.518 RESID 78 (G): CA 44.609 44.609 44.670 -0.061 RESID 78 (G): H 6.725 6.725 8.141 -1.416 RESID 79 (T): N 110.056 110.056 114.845 -4.789 RESID 79 (T): HA 4.886 4.886 4.802 0.084 RESID 79 (T): CA 57.957 57.957 60.364 -2.407 RESID 79 (T): CB 70.685 70.685 71.832 -1.147 RESID 79 (T): H 8.771 8.771 8.429 0.342 RESID 80 (P): HA 5.079 5.079 4.759 0.320 RESID 80 (P): C 176.536 176.536 175.656 0.880 RESID 80 (P): CA 62.559 62.559 61.732 0.827 RESID 80 (P): CB 35.671 35.671 32.387 3.284 RESID 81 (T): N 116.755 116.755 121.429 -4.674 RESID 81 (T): HA 5.425 5.425 4.988 0.437 RESID 81 (T): C 171.960 171.960 173.701 -1.741 RESID 81 (T): CA 63.540 63.540 62.308 1.232 RESID 81 (T): CB 71.840 71.840 70.065 1.775 RESID 81 (T): H 8.176 8.176 8.080 0.096 RESID 82 (F): N 126.263 126.263 128.035 -1.772 RESID 82 (F): HA 5.636 5.636 5.270 0.366 RESID 82 (F): C 174.738 174.738 175.396 -0.658 RESID 82 (F): CA 55.770 55.770 56.226 -0.456 RESID 82 (F): CB 41.280 41.280 39.638 1.642 RESID 82 (F): H 9.540 9.540 9.390 0.150 RESID 83 (V): N 123.703 123.703 123.921 -0.218 RESID 83 (V): HA 4.541 4.541 4.545 -0.004 RESID 83 (V): C 174.159 174.159 175.010 -0.851 RESID 83 (V): CA 62.029 62.029 61.782 0.247 RESID 83 (V): CB 35.107 35.107 32.938 2.169 RESID 83 (V): H 9.208 9.208 9.053 0.155 RESID 84 (F): N 126.003 126.003 128.170 -2.167 RESID 84 (F): HA 5.810 5.810 5.378 0.432 RESID 84 (F): C 175.481 175.481 175.043 0.438 RESID 84 (F): CA 57.253 57.253 56.911 0.342 RESID 84 (F): CB 41.812 41.812 39.804 2.007 RESID 84 (F): H 8.878 8.878 9.385 -0.507 RESID 85 (L): N 123.597 123.597 124.955 -1.358 RESID 85 (L): HA 5.894 5.894 5.823 0.071 RESID 85 (L): C 176.528 176.528 176.313 0.215 RESID 85 (L): CA 53.370 53.370 53.612 -0.242 RESID 85 (L): CB 48.199 48.199 44.223 3.976 RESID 85 (L): H 9.604 9.604 9.233 0.371 RESID 86 (V): N 118.274 118.274 124.015 -5.741 RESID 86 (V): HA 5.218 5.218 4.628 0.590 RESID 86 (V): CA 57.561 57.561 59.213 -1.652 RESID 86 (V): CB 35.493 35.493 33.683 1.810 RESID 86 (V): H 9.457 9.457 9.240 0.217 RESID 87 (P): HA 3.948 3.948 4.454 -0.506 RESID 87 (P): C 177.132 177.132 175.798 1.334 RESID 87 (P): CA 62.363 62.363 61.944 0.418 RESID 87 (P): CB 30.658 30.658 30.726 -0.068 RESID 88 (K): N 124.554 124.554 123.133 1.421 RESID 88 (K): HA 4.279 4.279 4.542 -0.263 RESID 88 (K): C 175.739 175.739 176.242 -0.503 RESID 88 (K): CA 55.650 55.650 55.335 0.315 RESID 88 (K): CB 34.698 34.698 34.348 0.350 RESID 88 (K): H 8.119 8.119 8.609 -0.490 RESID 89 (A): N 130.786 130.786 127.958 2.828 RESID 89 (A): HA 3.970 3.970 3.934 0.036 RESID 89 (A): C 176.947 176.947 177.503 -0.556 RESID 89 (A): CA 53.190 53.190 53.788 -0.598 RESID 89 (A): CB 17.379 17.379 17.619 -0.239 RESID 89 (A): H 9.128 9.128 8.909 0.219 RESID 90 (G): N 106.698 106.698 106.587 0.111 RESID 90 (G): C 173.352 173.352 172.919 0.433 RESID 90 (G): CA 45.586 45.586 45.205 0.381 RESID 90 (G): H 8.393 8.393 8.168 0.225 RESID 91 (A): N 125.038 125.038 122.270 2.768 RESID 91 (A): HA 4.577 4.577 4.703 -0.126 RESID 91 (A): C 175.940 175.940 174.428 1.512 RESID 91 (A): CA 50.462 50.462 51.004 -0.542 RESID 91 (A): CB 20.652 20.652 21.220 -0.568 RESID 91 (A): H 7.788 7.788 7.811 -0.023 RESID 92 (W): N 120.760 120.760 119.176 1.584 RESID 92 (W): HA 5.140 5.140 5.122 0.018 RESID 92 (W): C 175.960 175.960 176.488 -0.528 RESID 92 (W): CA 56.851 56.851 56.744 0.107 RESID 92 (W): CB 32.673 32.673 31.271 1.402 RESID 92 (W): H 8.235 8.235 8.476 -0.241 RESID 93 (E): N 124.341 124.341 123.017 1.324 RESID 93 (E): HA 4.861 4.861 4.760 0.101 RESID 93 (E): C 175.515 175.515 175.136 0.379 RESID 93 (E): CA 54.779 54.779 54.268 0.511 RESID 93 (E): CB 33.192 33.192 33.690 -0.498 RESID 93 (E): H 9.264 9.264 8.972 0.292 RESID 94 (E): N 126.987 126.987 127.484 -0.497 RESID 94 (E): HA 5.197 5.197 4.694 0.503 RESID 94 (E): C 177.604 177.604 176.221 1.383 RESID 94 (E): CA 56.604 56.604 56.332 0.272 RESID 94 (E): CB 30.078 30.078 29.757 0.321 RESID 94 (E): H 9.123 9.123 9.012 0.111 RESID 95 (V): N 122.004 122.004 127.387 -5.383 RESID 95 (V): HA 4.692 4.692 4.105 0.587 RESID 95 (V): C 175.719 175.719 174.958 0.761 RESID 95 (V): CA 61.335 61.335 61.501 -0.166 RESID 95 (V): CB 33.265 33.265 32.667 0.598 RESID 95 (V): H 9.099 9.099 8.960 0.139 RESID 96 (G): N 107.961 107.961 106.620 1.341 RESID 96 (G): C 171.052 171.052 171.647 -0.595 RESID 96 (G): CA 46.112 46.112 44.935 1.177 RESID 96 (G): H 7.754 7.754 7.413 0.341 RESID 97 (R): N 117.467 117.467 121.086 -3.619 RESID 97 (R): HA 5.677 5.677 5.827 -0.150 RESID 97 (R): C 174.403 174.403 175.581 -1.178 RESID 97 (R): CA 55.626 55.626 55.043 0.583 RESID 97 (R): CB 34.313 34.313 33.890 0.423 RESID 97 (R): H 8.489 8.489 8.398 0.091 RESID 98 (L): N 122.922 122.922 123.445 -0.523 RESID 98 (L): HA 4.925 4.925 4.986 -0.061 RESID 98 (L): C 174.871 174.871 175.689 -0.818 RESID 98 (L): CA 53.971 53.971 53.789 0.182 RESID 98 (L): CB 46.542 46.542 46.248 0.294 RESID 98 (L): H 9.504 9.504 9.302 0.202 RESID 99 (F): N 124.212 124.212 122.584 1.628 RESID 99 (F): HA 5.648 5.648 5.709 -0.061 RESID 99 (F): CA 55.751 55.751 56.003 -0.252 RESID 99 (F): CB 41.232 41.232 41.461 -0.229 RESID 99 (F): H 9.146 9.146 8.954 0.192 RESID 100 (G): N 116.438 116.438 115.342 1.096 RESID 100 (G): C 173.343 173.343 173.498 -0.155 RESID 100 (G): CA 43.436 43.436 45.335 -1.899 RESID 100 (G): H 8.464 8.464 8.268 0.196 RESID 101 (S): N 112.597 112.597 116.922 -4.325 RESID 101 (S): HA 4.616 4.616 4.873 -0.257 RESID 101 (S): C 175.075 175.075 175.231 -0.156 RESID 101 (S): CA 58.288 58.288 58.212 0.076 RESID 101 (S): CB 64.305 64.305 65.017 -0.712 RESID 101 (S): H 8.366 8.366 8.086 0.280 RESID 102 (R): N 119.662 119.662 125.100 -5.438 RESID 102 (R): HA 4.931 4.931 4.669 0.262 RESID 102 (R): CA 52.820 52.820 54.177 -1.357 RESID 102 (R): CB 31.442 31.442 29.031 2.411 RESID 102 (R): H 7.767 7.767 8.082 -0.315 RESID 103 (P): HA 4.551 4.551 4.452 0.099 RESID 103 (P): C 177.345 177.345 177.473 -0.128 RESID 103 (P): CA 62.076 62.076 62.658 -0.582 RESID 103 (P): CB 32.868 32.868 32.781 0.088 RESID 104 (R): N 121.205 121.205 121.290 -0.085 RESID 104 (R): HA 3.932 3.932 3.927 0.005 RESID 104 (R): C 177.368 177.368 178.289 -0.921 RESID 104 (R): CA 60.911 60.911 60.036 0.875 RESID 104 (R): CB 30.164 30.164 29.882 0.282 RESID 104 (R): H 8.986 8.986 8.796 0.190 RESID 105 (A): N 119.508 119.508 120.948 -1.440 RESID 105 (A): HA 4.109 4.109 4.120 -0.011 RESID 105 (A): C 181.065 181.065 179.820 1.245 RESID 105 (A): CA 55.745 55.745 55.072 0.673 RESID 105 (A): CB 18.296 18.296 17.920 0.376 RESID 105 (A): H 9.033 9.033 8.426 0.607 RESID 106 (E): N 117.537 117.537 119.362 -1.825 RESID 106 (E): HA 4.129 4.129 4.121 0.008 RESID 106 (E): C 178.041 178.041 178.735 -0.694 RESID 106 (E): CA 58.793 58.793 58.518 0.275 RESID 106 (E): CB 30.234 30.234 29.613 0.621 RESID 106 (E): H 7.201 7.201 8.095 -0.894 RESID 107 (F): N 120.721 120.721 121.635 -0.914 RESID 107 (F): HA 4.184 4.184 4.121 0.063 RESID 107 (F): C 177.235 177.235 177.053 0.182 RESID 107 (F): CA 61.743 61.743 62.094 -0.351 RESID 107 (F): CB 40.083 40.083 39.270 0.813 RESID 107 (F): H 8.555 8.555 8.537 0.018 RESID 108 (L): N 117.219 117.219 118.710 -1.491 RESID 108 (L): HA 3.831 3.831 3.824 0.007 RESID 108 (L): C 178.406 178.406 178.704 -0.298 RESID 108 (L): CA 58.484 58.484 57.286 1.198 RESID 108 (L): CB 42.152 42.152 41.358 0.794 RESID 108 (L): H 8.364 8.364 8.957 -0.593 RESID 109 (K): N 118.680 118.680 120.773 -2.093 RESID 109 (K): HA 3.901 3.901 3.882 0.019 RESID 109 (K): C 179.696 179.696 178.764 0.932 RESID 109 (K): CA 60.182 60.182 59.910 0.272 RESID 109 (K): CB 32.266 32.266 32.208 0.058 RESID 109 (K): H 7.330 7.330 7.788 -0.458 RESID 110 (E): N 119.802 119.802 119.187 0.615 RESID 110 (E): HA 3.961 3.961 3.971 -0.010 RESID 110 (E): C 179.903 179.903 178.963 0.940 RESID 110 (E): CA 59.124 59.124 58.602 0.522 RESID 110 (E): CB 28.772 28.772 29.149 -0.377 RESID 110 (E): H 8.077 8.077 7.769 0.308 RESID 111 (L): N 120.129 120.129 120.596 -0.467 RESID 111 (L): HA 3.532 3.532 3.708 -0.176 RESID 111 (L): C 179.792 179.792 178.976 0.816 RESID 111 (L): CA 57.434 57.434 57.365 0.069 RESID 111 (L): CB 42.728 42.728 41.244 1.484 RESID 111 (L): H 8.341 8.341 8.269 0.072 RESID 112 (R): N 118.350 118.350 119.551 -1.201 RESID 112 (R): HA 3.896 3.896 4.043 -0.147 RESID 112 (R): C 179.446 179.446 178.555 0.891 RESID 112 (R): CA 60.323 60.323 58.349 1.974 RESID 112 (R): CB 29.878 29.878 29.647 0.231 RESID 112 (R): H 8.166 8.166 8.329 -0.163 RESID 113 (Q): N 118.358 118.358 118.106 0.252 RESID 113 (Q): HA 4.093 4.093 4.086 0.007 RESID 113 (Q): C 179.137 179.137 179.035 0.102 RESID 113 (Q): CA 58.831 58.831 58.337 0.494 RESID 113 (Q): CB 28.470 28.470 28.291 0.179 RESID 113 (Q): H 7.842 7.842 7.778 0.064 RESID 114 (V): N 120.174 120.174 120.806 -0.632 RESID 114 (V): HA 3.651 3.651 3.519 0.132 RESID 114 (V): C 177.853 177.853 177.806 0.047 RESID 114 (V): CA 66.063 66.063 65.953 0.111 RESID 114 (V): CB 31.239 31.239 31.275 -0.036 RESID 114 (V): H 7.947 7.947 7.905 0.042 RESID 115 (C): N 117.549 117.549 118.282 -0.733 RESID 115 (C): HA 4.080 4.080 4.238 -0.158 RESID 115 (C): C 177.204 177.204 177.147 0.057 RESID 115 (C): CA 63.574 63.574 63.851 -0.277 RESID 115 (C): CB 26.757 26.757 26.447 0.310 RESID 115 (C): H 7.801 7.801 7.913 -0.112 RESID 116 (V): N 119.053 119.053 120.348 -1.295 RESID 116 (V): HA 3.853 3.853 3.581 0.272 RESID 116 (V): C 178.840 178.840 177.515 1.325 RESID 116 (V): CA 65.442 65.442 67.082 -1.640 RESID 116 (V): CB 31.908 31.908 31.424 0.484 RESID 116 (V): H 7.465 7.465 8.027 -0.562 RESID 117 (K): N 121.003 121.003 119.412 1.591 RESID 117 (K): HA 4.176 4.176 4.135 0.041 RESID 117 (K): C 178.689 178.689 178.955 -0.266 RESID 117 (K): CA 58.555 58.555 58.772 -0.217 RESID 117 (K): CB 32.718 32.718 31.752 0.966 RESID 117 (K): H 7.915 7.915 7.717 0.198 RESID 118 (G): N 106.132 106.132 107.410 -1.278 RESID 118 (G): C 174.909 174.909 175.273 -0.364 RESID 118 (G): CA 45.964 45.964 46.408 -0.444 RESID 118 (G): H 8.472 8.472 7.990 0.482 RESID 119 (G): N 107.977 107.977 109.862 -1.885 RESID 119 (G): C 174.631 174.631 175.234 -0.603 RESID 119 (G): CA 45.966 45.966 44.868 1.098 RESID 119 (G): H 7.791 7.791 7.549 0.242 RESID 120 (A): N 123.981 123.981 121.747 2.234 RESID 120 (A): HA 4.413 4.413 4.502 -0.089 RESID 120 (A): C 178.143 178.143 178.283 -0.140 RESID 120 (A): CA 52.816 52.816 52.926 -0.110 RESID 120 (A): CB 19.102 19.102 19.875 -0.773 RESID 120 (A): H 8.171 8.171 7.987 0.184 RESID 121 (C): N 117.342 117.342 115.406 1.936 RESID 121 (C): HA 4.510 4.510 4.254 0.256 RESID 121 (C): C 175.318 175.318 175.281 0.037 RESID 121 (C): CA 58.974 58.974 61.313 -2.340 RESID 121 (C): CB 28.109 28.109 26.425 1.684 RESID 121 (C): H 8.200 8.200 8.339 -0.139 RESID 122 (G): N 110.351 110.351 109.343 1.008 RESID 122 (G): C 174.299 174.299 175.455 -1.156 RESID 122 (G): CA 45.525 45.525 44.952 0.573 RESID 122 (G): H 8.367 8.367 8.448 -0.081 RESID 123 (E): N 120.589 120.589 121.266 -0.677 RESID 123 (E): HA 4.307 4.307 4.275 0.032 RESID 123 (E): C 177.296 177.296 177.547 -0.251 RESID 123 (E): CA 56.830 56.830 57.362 -0.532 RESID 123 (E): CB 30.461 30.461 30.142 0.319 RESID 123 (E): H 8.280 8.280 8.345 -0.065 RESID 124 (G): N 109.521 109.521 108.308 1.213 RESID 124 (G): C 174.189 174.189 173.625 0.564 RESID 124 (G): CA 45.540 45.540 44.892 0.647 RESID 124 (G): H 8.465 8.465 8.057 0.408 RESID 125 (H): N 118.418 118.418 114.929 3.489 RESID 125 (H): CA 55.971 55.971 55.565 0.406 RESID 125 (H): CB 30.073 30.073 29.800 0.272 RESID 125 (H): H 8.244 8.244 8.207 0.037 N HA C CA CB H RESID 3 (L): ----- -0.275 0.253 0.863 -2.089 ----- RESID 4 (R): 2.344 -0.200 -0.541 0.263 0.982 -0.565 RESID 5 (W): -2.712 -0.332 0.213 -0.949 0.269 -0.121 RESID 6 (Y): 0.019 -0.043 ----- 1.364 -0.175 -0.561 RESID 7 (P): ----- 0.113 0.272 -0.088 0.228 ----- RESID 8 (Y): -1.022 -0.009 ----- -0.335 0.791 0.331 RESID 9 (P): ----- -0.103 1.641 0.592 -0.784 ----- RESID 10 (E): -0.352 -0.005 -0.025 -0.320 0.919 -1.530 RESID 11 (A): -1.037 -0.373 -0.571 -0.845 0.477 -0.195 RESID 12 (L): -3.921 -0.268 0.364 0.202 -0.660 -0.293 RESID 13 (A): -2.099 -0.045 1.868 0.540 -0.391 -0.718 RESID 14 (L): -0.118 0.236 0.520 0.192 2.164 0.090 RESID 15 (A): 1.381 -0.120 1.090 1.151 1.081 0.375 RESID 16 (Q): -2.883 -0.035 0.890 0.455 -0.002 -0.011 RESID 17 (A): 0.300 -0.149 1.027 0.838 -0.818 -0.476 RESID 18 (H): -3.028 0.176 -0.639 0.276 0.159 0.326 RESID 19 (G): 2.511 ----- 0.976 1.935 ----- -0.324 RESID 20 (R): -0.215 0.080 -0.755 0.850 1.614 0.023 RESID 21 (M): -3.194 0.254 0.643 0.686 0.646 -1.641 RESID 22 (V): -1.081 0.572 1.879 -1.061 2.322 -0.139 RESID 23 (M): -1.787 0.072 -0.469 0.196 2.595 0.148 RESID 24 (V): 0.266 0.370 -0.131 -0.197 1.494 0.749 RESID 25 (Y): -1.273 0.373 -0.188 -2.763 0.465 -0.078 RESID 26 (F): -1.191 0.312 -0.641 0.232 0.407 0.336 RESID 27 (H): -1.913 0.285 -0.879 -0.022 2.600 -0.674 RESID 28 (S): -3.993 -0.058 2.213 0.003 -1.203 -0.168 RESID 29 (E): 9.690 -0.086 -0.174 -0.051 0.180 0.977 RESID 30 (H): -2.162 0.219 -1.454 -2.817 -0.417 0.221 RESID 31 (C): 7.128 0.074 2.501 -0.282 2.400 -0.742 RESID 32 (P): ----- -0.215 2.301 1.051 0.710 ----- RESID 33 (Y): 2.370 0.181 2.835 -0.735 0.052 0.385 RESID 34 (C): 9.193 0.148 0.694 4.683 2.309 1.004 RESID 35 (Q): -0.530 0.035 ----- 0.666 -0.323 0.150 RESID 36 (Q): ----- 0.067 0.872 1.226 -0.148 ----- RESID 37 (M): -0.716 0.338 1.283 -0.487 -1.976 0.502 RESID 38 (N): 5.037 -0.193 0.402 0.617 0.404 0.347 RESID 39 (T): -3.415 -0.096 1.399 -0.451 0.830 0.845 RESID 40 (F): -1.175 0.370 -0.763 -0.975 1.660 0.763 RESID 41 (V): -1.408 0.606 -1.392 -0.587 2.118 -0.085 RESID 42 (L): -0.367 -0.089 -1.051 1.548 -0.853 0.908 RESID 43 (S): -6.006 -0.076 1.757 -1.475 -0.171 -0.581 RESID 44 (D): 3.786 0.316 -0.466 -0.795 1.251 0.111 RESID 45 (P): ----- 0.180 0.168 0.364 0.308 ----- RESID 46 (G): 1.060 ----- 0.233 0.087 ----- 0.001 RESID 47 (V): 1.869 -0.041 -0.208 0.027 0.881 0.001 RESID 48 (S): -1.990 -0.003 0.306 0.589 0.314 0.530 RESID 49 (R): -0.971 0.163 0.800 0.066 0.265 0.011 RESID 50 (L): 1.798 0.333 0.493 0.650 0.194 -0.295 RESID 51 (L): -1.217 0.344 -0.193 0.651 2.137 0.679 RESID 52 (E): -2.011 0.182 0.179 -0.020 1.128 0.028 RESID 53 (A): -0.551 0.253 2.240 0.201 0.768 0.202 RESID 54 (R): -0.281 0.153 0.557 -0.277 2.186 -0.161 RESID 55 (F): -3.439 0.055 ----- 0.129 0.197 -0.180 RESID 56 (V): 0.069 -0.065 0.395 2.078 1.467 -0.500 RESID 57 (V): -2.274 0.809 -0.001 0.546 2.437 1.430 RESID 58 (A): -3.806 0.154 -1.271 -1.107 0.990 0.145 RESID 59 (S): -4.040 -0.362 0.017 -1.107 0.638 -0.501 RESID 60 (V): 2.060 -0.411 -1.999 0.037 -0.431 -0.154 RESID 61 (S): -3.573 0.306 3.565 -2.156 -0.031 -0.563 RESID 62 (V): -1.418 0.152 -1.842 -1.266 -1.055 0.274 RESID 63 (D): 3.076 0.282 -0.608 -0.340 0.243 -0.017 RESID 64 (T): -3.724 0.230 -1.405 -1.263 0.216 0.028 RESID 65 (P): ----- 0.121 1.642 -0.307 0.402 ----- RESID 66 (E): 0.664 0.032 0.973 0.349 0.986 0.413 RESID 67 (G): 2.230 ----- 0.214 0.448 ----- 0.287 RESID 68 (Q): 0.355 0.046 1.003 0.332 -0.921 -0.174 RESID 69 (E): -0.512 0.059 0.626 0.646 -0.142 -0.412 RESID 70 (L): 0.921 -0.019 -0.004 0.524 1.154 -0.304 RESID 71 (A): 0.416 -0.272 0.272 -0.014 -0.601 0.406 RESID 72 (R): 0.091 0.125 2.945 0.432 0.190 0.217 RESID 73 (R): 4.051 0.038 0.317 0.798 -0.275 0.229 RESID 74 (Y): -1.185 -0.114 -0.299 1.853 0.232 -0.181 RESID 75 (R): 3.108 -0.168 1.164 0.017 -1.183 0.394 RESID 76 (V): -2.388 -0.478 2.733 1.054 -0.747 -0.050 RESID 77 (P): ----- -0.245 -0.729 1.534 0.309 ----- RESID 78 (G): -6.837 ----- -0.518 -0.061 ----- -1.416 RESID 79 (T): -4.789 0.084 ----- -2.407 -1.147 0.342 RESID 80 (P): ----- 0.320 0.880 0.827 3.284 ----- RESID 81 (T): -4.674 0.437 -1.741 1.232 1.775 0.096 RESID 82 (F): -1.772 0.366 -0.658 -0.456 1.642 0.150 RESID 83 (V): -0.218 -0.004 -0.851 0.247 2.169 0.155 RESID 84 (F): -2.167 0.432 0.438 0.342 2.007 -0.507 RESID 85 (L): -1.358 0.071 0.215 -0.242 3.976 0.371 RESID 86 (V): -5.741 0.590 ----- -1.652 1.810 0.217 RESID 87 (P): ----- -0.506 1.334 0.418 -0.068 ----- RESID 88 (K): 1.421 -0.263 -0.503 0.315 0.350 -0.490 RESID 89 (A): 2.828 0.036 -0.556 -0.598 -0.239 0.219 RESID 90 (G): 0.111 ----- 0.433 0.381 ----- 0.225 RESID 91 (A): 2.768 -0.126 1.512 -0.542 -0.568 -0.023 RESID 92 (W): 1.584 0.018 -0.528 0.107 1.402 -0.241 RESID 93 (E): 1.324 0.101 0.379 0.511 -0.498 0.292 RESID 94 (E): -0.497 0.503 1.383 0.272 0.321 0.111 RESID 95 (V): -5.383 0.587 0.761 -0.166 0.598 0.139 RESID 96 (G): 1.341 ----- -0.595 1.177 ----- 0.341 RESID 97 (R): -3.619 -0.150 -1.178 0.583 0.423 0.091 RESID 98 (L): -0.523 -0.061 -0.818 0.182 0.294 0.202 RESID 99 (F): 1.628 -0.061 ----- -0.252 -0.229 0.192 RESID 100 (G): 1.096 ----- -0.155 -1.899 ----- 0.196 RESID 101 (S): -4.325 -0.257 -0.156 0.076 -0.712 0.280 RESID 102 (R): -5.438 0.262 ----- -1.357 2.411 -0.315 RESID 103 (P): ----- 0.099 -0.128 -0.582 0.088 ----- RESID 104 (R): -0.085 0.005 -0.921 0.875 0.282 0.190 RESID 105 (A): -1.440 -0.011 1.245 0.673 0.376 0.607 RESID 106 (E): -1.825 0.008 -0.694 0.275 0.621 -0.894 RESID 107 (F): -0.914 0.063 0.182 -0.351 0.813 0.018 RESID 108 (L): -1.491 0.007 -0.298 1.198 0.794 -0.593 RESID 109 (K): -2.093 0.019 0.932 0.272 0.058 -0.458 RESID 110 (E): 0.615 -0.010 0.940 0.522 -0.377 0.308 RESID 111 (L): -0.467 -0.176 0.816 0.069 1.484 0.072 RESID 112 (R): -1.201 -0.147 0.891 1.974 0.231 -0.163 RESID 113 (Q): 0.252 0.007 0.102 0.494 0.179 0.064 RESID 114 (V): -0.632 0.132 0.047 0.111 -0.036 0.042 RESID 115 (C): -0.733 -0.158 0.057 -0.277 0.310 -0.112 RESID 116 (V): -1.295 0.272 1.325 -1.640 0.484 -0.562 RESID 117 (K): 1.591 0.041 -0.266 -0.217 0.966 0.198 RESID 118 (G): -1.278 ----- -0.364 -0.444 ----- 0.482 RESID 119 (G): -1.885 ----- -0.603 1.098 ----- 0.242 RESID 120 (A): 2.234 -0.089 -0.140 -0.110 -0.773 0.184 RESID 121 (C): 1.936 0.256 0.037 -2.340 1.684 -0.139 RESID 122 (G): 1.008 ----- -1.156 0.573 ----- -0.081 RESID 123 (E): -0.677 0.032 -0.251 -0.532 0.319 -0.065 RESID 124 (G): 1.213 ----- 0.564 0.647 ----- 0.408 RESID 125 (H): 3.489 ----- ----- 0.406 0.272 0.037 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 112 Average Difference: 0.465 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 134 Average Difference: -0.060 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 114 Average Difference: -0.276 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 124 Average Difference: -0.076 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 113 Average Difference: -0.521 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 112 Average Difference: -0.017 +/- 0.475 ppm