For BMRB entry 19366: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 118.495 3.341 RESID 4 (Q): HA 4.292 4.292 4.343 -0.051 RESID 4 (Q): CA 56.432 56.432 55.957 0.475 RESID 4 (Q): CB 30.169 30.169 29.525 0.644 RESID 4 (Q): H 8.497 8.497 8.570 -0.073 RESID 5 (L): N 124.114 124.114 120.451 3.663 RESID 5 (L): HA 4.534 4.534 4.734 -0.200 RESID 5 (L): CA 53.594 53.594 54.029 -0.435 RESID 5 (L): CB 41.733 41.733 43.341 -1.608 RESID 5 (L): H 8.542 8.542 7.565 0.977 RESID 6 (T): N 114.474 114.474 115.527 -1.053 RESID 6 (T): HA 4.322 4.322 4.631 -0.309 RESID 6 (T): CA 60.949 60.949 60.898 0.051 RESID 6 (T): CB 70.373 70.373 72.397 -2.024 RESID 6 (T): H 7.954 7.954 8.304 -0.350 RESID 7 (D): N 120.521 120.521 121.389 -0.868 RESID 7 (D): HA 4.082 4.082 4.150 -0.068 RESID 7 (D): CA 57.440 57.440 57.232 0.208 RESID 7 (D): CB 39.539 39.539 40.386 -0.847 RESID 7 (D): H 8.937 8.937 9.035 -0.098 RESID 8 (Q): N 116.091 116.091 119.201 -3.110 RESID 8 (Q): HA 3.819 3.819 4.106 -0.287 RESID 8 (Q): CA 59.484 59.484 58.867 0.617 RESID 8 (Q): CB 27.807 27.807 28.335 -0.528 RESID 8 (Q): H 8.410 8.410 8.447 -0.037 RESID 9 (V): N 120.140 120.140 119.193 0.947 RESID 9 (V): HA 3.706 3.706 3.960 -0.254 RESID 9 (V): CA 65.917 65.917 63.967 1.950 RESID 9 (V): CB 31.328 31.328 31.859 -0.531 RESID 9 (V): H 7.410 7.410 7.584 -0.174 RESID 10 (L): N 119.430 119.430 121.153 -1.723 RESID 10 (L): HA 3.891 3.891 4.113 -0.222 RESID 10 (L): CA 58.097 58.097 58.275 -0.178 RESID 10 (L): CB 41.140 41.140 41.446 -0.306 RESID 10 (L): H 7.752 7.752 8.289 -0.537 RESID 11 (V): N 119.067 119.067 118.291 0.776 RESID 11 (V): HA 3.832 3.832 3.619 0.213 RESID 11 (V): CA 59.388 59.388 66.040 -6.652 RESID 11 (V): CB 31.333 31.333 31.562 -0.229 RESID 11 (V): H 8.597 8.597 7.547 1.050 RESID 12 (E): N 118.911 118.911 120.333 -1.422 RESID 12 (E): HA 4.022 4.022 4.005 0.017 RESID 12 (E): CA 59.513 59.513 59.081 0.431 RESID 12 (E): CB 28.959 28.959 29.424 -0.465 RESID 12 (E): H 7.849 7.849 7.478 0.371 RESID 13 (R): N 117.446 117.446 119.724 -2.278 RESID 13 (R): HA 4.003 4.003 4.120 -0.117 RESID 13 (R): CA 59.782 59.782 59.373 0.409 RESID 13 (R): CB 27.471 27.471 30.345 -2.874 RESID 13 (R): H 7.964 7.964 8.109 -0.145 RESID 14 (V): N 121.785 121.785 115.352 6.433 RESID 14 (V): HA 3.741 3.741 4.258 -0.517 RESID 14 (V): CA 66.155 66.155 64.573 1.582 RESID 14 (V): CB 31.357 31.357 31.586 -0.229 RESID 14 (V): H 8.408 8.408 7.436 0.972 RESID 15 (Q): N 120.193 120.193 118.779 1.414 RESID 15 (Q): HA 4.058 4.058 4.066 -0.008 RESID 15 (Q): CA 58.467 58.467 57.870 0.597 RESID 15 (Q): CB 28.006 28.006 28.419 -0.413 RESID 15 (Q): H 8.597 8.597 7.352 1.245 RESID 16 (K): N 117.100 117.100 117.890 -0.790 RESID 16 (K): HA 4.358 4.358 4.285 0.073 RESID 16 (K): CA 55.965 55.965 56.131 -0.166 RESID 16 (K): CB 32.208 32.208 31.985 0.223 RESID 16 (K): H 7.578 7.578 7.747 -0.169 RESID 17 (G): N 107.064 107.064 106.459 0.605 RESID 17 (G): CA 45.276 45.276 44.816 0.460 RESID 17 (G): H 7.908 7.908 7.478 0.430 RESID 18 (D): N 121.345 121.345 123.235 -1.890 RESID 18 (D): HA 4.738 4.738 4.883 -0.145 RESID 18 (D): CA 52.973 52.973 53.029 -0.056 RESID 18 (D): CB 40.799 40.799 39.841 0.958 RESID 18 (D): H 8.141 8.141 7.874 0.267 RESID 19 (Q): N 125.111 125.111 125.918 -0.807 RESID 19 (Q): HA 4.131 4.131 4.042 0.089 RESID 19 (Q): CA 58.628 58.628 58.627 0.001 RESID 19 (Q): CB 28.362 28.362 28.895 -0.533 RESID 19 (Q): H 8.442 8.442 8.063 0.379 RESID 20 (K): N 119.275 119.275 117.473 1.802 RESID 20 (K): HA 4.119 4.119 4.137 -0.018 RESID 20 (K): CA 58.550 58.550 58.544 0.006 RESID 20 (K): CB 31.343 31.343 31.705 -0.362 RESID 20 (K): H 8.327 8.327 8.298 0.029 RESID 21 (A): N 121.620 121.620 120.997 0.623 RESID 21 (A): HA 3.993 3.993 4.271 -0.278 RESID 21 (A): CA 54.323 54.323 54.006 0.317 RESID 21 (A): CB 18.569 18.569 18.329 0.239 RESID 21 (A): H 7.494 7.494 7.918 -0.424 RESID 22 (F): N 117.609 117.609 120.197 -2.588 RESID 22 (F): HA 4.038 4.038 4.197 -0.159 RESID 22 (F): CA 61.597 61.597 60.691 0.906 RESID 22 (F): CB 38.194 38.194 39.714 -1.520 RESID 22 (F): H 7.762 7.762 7.965 -0.203 RESID 23 (N): N 115.810 115.810 118.947 -3.137 RESID 23 (N): HA 4.170 4.170 4.242 -0.072 RESID 23 (N): CA 56.208 56.208 56.547 -0.339 RESID 23 (N): CB 37.887 37.887 38.378 -0.491 RESID 23 (N): H 7.737 7.737 7.872 -0.135 RESID 24 (L): N 117.795 117.795 118.693 -0.898 RESID 24 (L): HA 4.010 4.010 4.109 -0.099 RESID 24 (L): CA 57.733 57.733 56.802 0.931 RESID 24 (L): CB 41.369 41.369 41.889 -0.520 RESID 24 (L): H 7.385 7.385 7.447 -0.062 RESID 25 (L): N 120.574 120.574 120.753 -0.179 RESID 25 (L): HA 3.961 3.961 4.270 -0.309 RESID 25 (L): CA 57.770 57.770 57.615 0.155 RESID 25 (L): CB 41.646 41.646 42.278 -0.632 RESID 25 (L): H 7.115 7.115 7.287 -0.172 RESID 26 (V): N 119.626 119.626 115.439 4.187 RESID 26 (V): HA 2.843 2.843 3.307 -0.464 RESID 26 (V): CA 65.743 65.743 65.487 0.256 RESID 26 (V): CB 30.577 30.577 30.371 0.206 RESID 26 (V): H 7.513 7.513 7.867 -0.354 RESID 27 (V): N 117.230 117.230 119.123 -1.893 RESID 27 (V): HA 3.554 3.554 3.709 -0.155 RESID 27 (V): CA 65.759 65.759 64.976 0.783 RESID 27 (V): CB 31.638 31.638 31.396 0.242 RESID 27 (V): H 7.822 7.822 7.285 0.537 RESID 28 (R): N 118.438 118.438 119.231 -0.793 RESID 28 (R): HA 3.898 3.898 4.024 -0.126 RESID 28 (R): CA 58.939 58.939 59.080 -0.141 RESID 28 (R): CB 30.990 30.990 30.150 0.840 RESID 28 (R): H 7.547 7.547 7.492 0.055 RESID 29 (Y): N 112.829 112.829 115.681 -2.852 RESID 29 (Y): HA 4.844 4.844 4.789 0.055 RESID 29 (Y): CA 60.998 60.998 59.330 1.668 RESID 29 (Y): CB 40.847 40.847 38.287 2.560 RESID 29 (Y): H 7.791 7.791 7.440 0.351 RESID 30 (Q): N 123.084 123.084 121.327 1.757 RESID 30 (Q): HA 4.152 4.152 4.412 -0.260 RESID 30 (Q): CA 61.284 61.284 59.611 1.673 RESID 30 (Q): CB 26.877 26.877 28.576 -1.699 RESID 30 (Q): H 9.056 9.056 8.275 0.781 RESID 31 (H): N 122.297 122.297 118.068 4.229 RESID 31 (H): HA 4.476 4.476 4.522 -0.046 RESID 31 (H): CA 59.280 59.280 58.993 0.287 RESID 31 (H): CB 29.558 29.558 30.131 -0.573 RESID 31 (H): H 8.486 8.486 8.303 0.183 RESID 32 (K): N 122.300 122.300 118.967 3.333 RESID 32 (K): HA 4.081 4.081 4.063 0.018 RESID 32 (K): CA 58.919 58.919 59.408 -0.489 RESID 32 (K): CB 32.569 32.569 32.937 -0.368 RESID 32 (K): H 7.801 7.801 8.065 -0.264 RESID 33 (V): N 119.668 119.668 115.620 4.048 RESID 33 (V): HA 3.480 3.480 3.971 -0.491 RESID 33 (V): CA 66.912 66.912 64.860 2.052 RESID 33 (V): CB 31.020 31.020 31.133 -0.113 RESID 33 (V): H 8.773 8.773 8.698 0.075 RESID 34 (A): N 122.504 122.504 122.739 -0.235 RESID 34 (A): HA 3.766 3.766 4.024 -0.258 RESID 34 (A): CA 55.657 55.657 54.643 1.014 RESID 34 (A): CB 17.538 17.538 18.012 -0.475 RESID 34 (A): H 8.489 8.489 7.709 0.780 RESID 35 (S): N 113.320 113.320 113.955 -0.635 RESID 35 (S): HA 4.071 4.071 4.177 -0.106 RESID 35 (S): CA 61.635 61.635 60.602 1.033 RESID 35 (S): CB 62.638 62.638 63.076 -0.438 RESID 35 (S): H 7.903 7.903 7.434 0.469 RESID 36 (L): N 122.623 122.623 117.256 5.367 RESID 36 (L): HA 4.080 4.080 4.439 -0.359 RESID 36 (L): CA 57.752 57.752 57.232 0.520 RESID 36 (L): CB 42.334 42.334 41.890 0.444 RESID 36 (L): H 7.518 7.518 7.381 0.137 RESID 37 (V): N 113.939 113.939 120.287 -6.348 RESID 37 (V): HA 3.751 3.751 4.221 -0.470 RESID 37 (V): CA 65.776 65.776 64.004 1.772 RESID 37 (V): CB 31.320 31.320 30.786 0.534 RESID 37 (V): H 8.596 8.596 8.149 0.447 RESID 38 (S): N 116.049 116.049 115.710 0.339 RESID 38 (S): HA 4.265 4.265 4.370 -0.105 RESID 38 (S): CA 60.714 60.714 60.298 0.416 RESID 38 (S): CB 63.063 63.063 62.552 0.511 RESID 38 (S): H 8.179 8.179 7.586 0.593 RESID 39 (R): N 118.931 118.931 118.659 0.272 RESID 39 (R): HA 4.022 4.022 4.084 -0.062 RESID 39 (R): CA 57.401 57.401 57.123 0.278 RESID 39 (R): CB 29.566 29.566 30.286 -0.720 RESID 39 (R): H 7.292 7.292 7.234 0.058 RESID 40 (Y): N 114.038 114.038 116.387 -2.349 RESID 40 (Y): HA 4.502 4.502 4.662 -0.160 RESID 40 (Y): CA 58.976 58.976 58.252 0.724 RESID 40 (Y): CB 42.285 42.285 41.023 1.262 RESID 40 (Y): H 7.809 7.809 7.666 0.143 RESID 41 (V): N 112.714 112.714 112.671 0.043 RESID 41 (V): HA 4.907 4.907 4.730 0.177 RESID 41 (V): CA 57.713 57.713 58.260 -0.547 RESID 41 (V): CB 32.855 32.855 34.431 -1.576 RESID 41 (V): H 7.353 7.353 7.484 -0.131 RESID 42 (P): HA 4.421 4.421 4.706 -0.285 RESID 42 (P): CA 62.479 62.479 62.680 -0.201 RESID 42 (P): CB 32.542 32.542 32.677 -0.135 RESID 43 (S): N 116.960 116.960 114.607 2.353 RESID 43 (S): HA 4.021 4.021 4.226 -0.205 RESID 43 (S): CA 61.940 61.940 59.981 1.959 RESID 43 (S): CB 58.147 58.147 62.743 -4.596 RESID 43 (S): H 8.647 8.647 8.441 0.206 RESID 44 (G): N 107.725 107.725 109.158 -1.433 RESID 44 (G): CA 46.165 46.165 45.535 0.630 RESID 44 (G): H 8.839 8.839 8.209 0.630 RESID 45 (D): N 117.523 117.523 119.843 -2.320 RESID 45 (D): HA 4.881 4.881 4.782 0.099 RESID 45 (D): CA 54.731 54.731 54.044 0.687 RESID 45 (D): CB 42.329 42.329 42.595 -0.266 RESID 45 (D): H 7.763 7.763 7.865 -0.102 RESID 46 (V): N 119.354 119.354 121.776 -2.422 RESID 46 (V): HA 3.251 3.251 3.930 -0.679 RESID 46 (V): CA 68.653 68.653 66.320 2.333 RESID 46 (V): CB 29.555 29.555 31.049 -1.494 RESID 46 (V): H 7.184 7.184 7.686 -0.502 RESID 47 (P): HA 4.134 4.134 4.326 -0.192 RESID 47 (P): CA 66.325 66.325 65.517 0.807 RESID 47 (P): CB 30.646 30.646 31.416 -0.770 RESID 48 (D): N 116.915 116.915 118.824 -1.909 RESID 48 (D): HA 4.406 4.406 4.477 -0.071 RESID 48 (D): CA 57.138 57.138 56.745 0.393 RESID 48 (D): CB 40.514 40.514 40.740 -0.226 RESID 48 (D): H 7.504 7.504 7.681 -0.177 RESID 49 (V): N 121.927 121.927 119.437 2.490 RESID 49 (V): HA 3.343 3.343 3.600 -0.257 RESID 49 (V): CA 66.090 66.090 65.598 0.492 RESID 49 (V): CB 30.616 30.616 31.614 -0.998 RESID 49 (V): H 7.759 7.759 7.313 0.446 RESID 50 (V): N 120.541 120.541 120.451 0.090 RESID 50 (V): HA 3.230 3.230 3.332 -0.102 RESID 50 (V): CA 67.236 67.236 66.467 0.769 RESID 50 (V): CB 31.468 31.468 31.464 0.004 RESID 50 (V): H 8.706 8.706 7.309 1.397 RESID 51 (Q): N 116.338 116.338 119.071 -2.733 RESID 51 (Q): HA 4.228 4.228 4.142 0.086 RESID 51 (Q): CA 59.226 59.226 58.865 0.361 RESID 51 (Q): CB 28.364 28.364 28.439 -0.075 RESID 51 (Q): H 7.753 7.753 7.603 0.150 RESID 52 (E): N 119.610 119.610 120.173 -0.563 RESID 52 (E): HA 4.093 4.093 4.084 0.009 RESID 52 (E): CA 59.077 59.077 58.941 0.137 RESID 52 (E): CB 28.924 28.924 29.529 -0.605 RESID 52 (E): H 7.980 7.980 7.825 0.155 RESID 53 (A): N 121.821 121.821 121.198 0.623 RESID 53 (A): HA 3.914 3.914 4.128 -0.214 RESID 53 (A): CA 55.080 55.080 54.731 0.349 RESID 53 (A): CB 16.773 16.773 18.241 -1.468 RESID 53 (A): H 8.710 8.710 7.668 1.042 RESID 54 (F): N 114.149 114.149 117.798 -3.649 RESID 54 (F): HA 4.449 4.449 4.705 -0.256 RESID 54 (F): CA 63.361 63.361 59.126 4.235 RESID 54 (F): CB 38.747 38.747 39.034 -0.287 RESID 54 (F): H 8.039 8.039 7.251 0.788 RESID 55 (I): N 122.502 122.502 120.544 1.958 RESID 55 (I): HA 3.956 3.956 3.801 0.155 RESID 55 (I): CA 64.891 64.891 65.685 -0.794 RESID 55 (I): CB 37.487 37.487 37.919 -0.432 RESID 55 (I): H 8.213 8.213 8.731 -0.518 RESID 56 (K): N 120.433 120.433 120.136 0.297 RESID 56 (K): HA 3.879 3.879 4.132 -0.253 RESID 56 (K): CA 59.203 59.203 59.233 -0.030 RESID 56 (K): CB 31.382 31.382 32.576 -1.194 RESID 56 (K): H 8.500 8.500 8.283 0.217 RESID 57 (A): N 121.318 121.318 122.709 -1.391 RESID 57 (A): HA 4.023 4.023 4.185 -0.162 RESID 57 (A): CA 54.768 54.768 55.142 -0.374 RESID 57 (A): CB 17.986 17.986 18.663 -0.677 RESID 57 (A): H 8.542 8.542 7.768 0.774 RESID 58 (Y): N 117.483 117.483 119.452 -1.969 RESID 58 (Y): HA 3.629 3.629 3.756 -0.127 RESID 58 (Y): CA 61.601 61.601 61.390 0.211 RESID 58 (Y): CB 37.707 37.707 38.125 -0.418 RESID 58 (Y): H 8.447 8.447 8.088 0.359 RESID 59 (R): N 116.176 116.176 117.248 -1.072 RESID 59 (R): HA 3.896 3.896 3.979 -0.083 RESID 59 (R): CA 58.265 58.265 58.442 -0.177 RESID 59 (R): CB 30.045 30.045 30.156 -0.111 RESID 59 (R): H 8.128 8.128 7.678 0.450 RESID 60 (A): N 119.750 119.750 120.479 -0.729 RESID 60 (A): HA 4.773 4.773 4.517 0.256 RESID 60 (A): CA 51.517 51.517 53.115 -1.599 RESID 60 (A): CB 19.135 19.135 19.575 -0.440 RESID 60 (A): H 7.881 7.881 7.377 0.504 RESID 61 (L): N 124.006 124.006 120.653 3.353 RESID 61 (L): HA 4.100 4.100 4.019 0.081 RESID 61 (L): CA 58.031 58.031 57.127 0.904 RESID 61 (L): CB 42.026 42.026 42.066 -0.040 RESID 61 (L): H 7.582 7.582 8.114 -0.532 RESID 62 (D): N 117.570 117.570 118.221 -0.651 RESID 62 (D): HA 4.326 4.326 4.312 0.014 RESID 62 (D): CA 56.466 56.466 56.420 0.046 RESID 62 (D): CB 39.677 39.677 40.719 -1.042 RESID 62 (D): H 8.503 8.503 7.957 0.546 RESID 63 (S): N 112.949 112.949 112.475 0.474 RESID 63 (S): HA 4.451 4.451 4.525 -0.074 RESID 63 (S): CA 58.356 58.356 57.375 0.981 RESID 63 (S): CB 64.568 64.568 63.882 0.686 RESID 63 (S): H 8.295 8.295 7.543 0.752 RESID 64 (F): N 124.863 124.863 124.491 0.372 RESID 64 (F): HA 4.171 4.171 4.384 -0.213 RESID 64 (F): CA 57.702 57.702 58.428 -0.726 RESID 64 (F): CB 37.881 37.881 38.694 -0.813 RESID 64 (F): H 7.564 7.564 7.488 0.076 RESID 65 (R): N 127.111 127.111 125.894 1.217 RESID 65 (R): HA 4.195 4.195 4.188 0.007 RESID 65 (R): CA 54.515 54.515 55.386 -0.871 RESID 65 (R): CB 30.465 30.465 30.517 -0.052 RESID 65 (R): H 8.242 8.242 8.293 -0.051 RESID 66 (G): N 104.341 104.341 107.662 -3.321 RESID 66 (G): CA 46.157 46.157 44.963 1.194 RESID 66 (G): H 5.936 5.936 6.904 -0.968 RESID 67 (D): N 117.451 117.451 118.165 -0.714 RESID 67 (D): HA 4.370 4.370 4.335 0.035 RESID 67 (D): CA 53.900 53.900 54.334 -0.434 RESID 67 (D): CB 39.634 39.634 40.090 -0.456 RESID 67 (D): H 8.128 8.128 7.746 0.382 RESID 68 (S): N 112.731 112.731 112.735 -0.004 RESID 68 (S): HA 4.545 4.545 4.597 -0.052 RESID 68 (S): CA 56.581 56.581 56.733 -0.152 RESID 68 (S): CB 66.045 66.045 64.251 1.794 RESID 68 (S): H 7.584 7.584 7.734 -0.150 RESID 69 (A): N 122.244 122.244 123.883 -1.639 RESID 69 (A): HA 4.420 4.420 4.352 0.068 RESID 69 (A): CA 52.389 52.389 52.261 0.128 RESID 69 (A): CB 18.257 18.257 19.410 -1.153 RESID 69 (A): H 8.469 8.469 8.302 0.167 RESID 70 (F): N 125.361 125.361 123.506 1.855 RESID 70 (F): HA 3.899 3.899 4.042 -0.143 RESID 70 (F): CA 61.855 61.855 60.568 1.287 RESID 70 (F): CB 38.164 38.164 40.080 -1.916 RESID 70 (F): H 9.250 9.250 8.749 0.501 RESID 71 (Y): N 114.896 114.896 116.126 -1.230 RESID 71 (Y): HA 3.247 3.247 3.679 -0.432 RESID 71 (Y): CA 60.095 60.095 60.339 -0.244 RESID 71 (Y): CB 35.773 35.773 36.699 -0.926 RESID 71 (Y): H 8.315 8.315 8.417 -0.102 RESID 72 (T): N 115.281 115.281 116.666 -1.385 RESID 72 (T): HA 3.477 3.477 3.782 -0.305 RESID 72 (T): CA 65.532 65.532 65.818 -0.286 RESID 72 (T): CB 68.433 68.433 67.760 0.673 RESID 72 (T): H 5.906 5.906 7.009 -1.103 RESID 73 (W): N 123.677 123.677 122.860 0.817 RESID 73 (W): HA 3.905 3.905 4.254 -0.349 RESID 73 (W): CA 61.371 61.371 60.145 1.226 RESID 73 (W): CB 28.997 28.997 29.155 -0.158 RESID 73 (W): H 7.083 7.083 7.155 -0.072 RESID 74 (L): N 120.351 120.351 121.197 -0.846 RESID 74 (L): HA 3.217 3.217 3.790 -0.573 RESID 74 (L): CA 56.839 56.839 56.186 0.653 RESID 74 (L): CB 41.119 41.119 41.369 -0.250 RESID 74 (L): H 8.175 8.175 7.563 0.612 RESID 75 (Y): N 118.772 118.772 117.560 1.212 RESID 75 (Y): HA 3.886 3.886 4.092 -0.206 RESID 75 (Y): CA 58.091 58.091 59.225 -1.134 RESID 75 (Y): CB 36.073 36.073 37.479 -1.406 RESID 75 (Y): H 8.632 8.632 8.079 0.553 RESID 76 (R): N 118.716 118.716 117.534 1.182 RESID 76 (R): HA 3.811 3.811 4.056 -0.245 RESID 76 (R): CA 59.508 59.508 58.769 0.739 RESID 76 (R): CB 27.174 27.174 29.545 -2.371 RESID 76 (R): H 7.322 7.322 7.380 -0.058 RESID 77 (I): N 119.825 119.825 120.633 -0.808 RESID 77 (I): HA 3.410 3.410 3.668 -0.258 RESID 77 (I): CA 64.284 64.284 61.982 2.302 RESID 77 (I): CB 37.244 37.244 36.203 1.041 RESID 77 (I): H 6.962 6.962 7.328 -0.366 RESID 78 (A): N 125.399 125.399 123.021 2.378 RESID 78 (A): HA 3.606 3.606 4.018 -0.412 RESID 78 (A): CA 55.641 55.641 54.820 0.821 RESID 78 (A): CB 18.236 18.236 18.460 -0.224 RESID 78 (A): H 8.718 8.718 7.509 1.209 RESID 79 (V): N 117.922 117.922 117.821 0.101 RESID 79 (V): HA 3.068 3.068 3.450 -0.382 RESID 79 (V): CA 67.057 67.057 64.341 2.716 RESID 79 (V): CB 31.370 31.370 31.920 -0.550 RESID 79 (V): H 8.312 8.312 7.495 0.817 RESID 80 (N): N 117.896 117.896 117.869 0.027 RESID 80 (N): HA 4.170 4.170 4.498 -0.328 RESID 80 (N): CA 56.242 56.242 55.712 0.530 RESID 80 (N): CB 37.888 37.888 37.910 -0.022 RESID 80 (N): H 7.845 7.845 7.834 0.011 RESID 81 (T): N 116.982 116.982 117.390 -0.408 RESID 81 (T): HA 3.769 3.769 4.550 -0.781 RESID 81 (T): CA 66.887 66.887 65.949 0.938 RESID 81 (T): CB 68.135 68.135 68.682 -0.547 RESID 81 (T): H 8.199 8.199 7.466 0.733 RESID 82 (A): N 124.705 124.705 123.630 1.075 RESID 82 (A): HA 3.800 3.800 4.005 -0.205 RESID 82 (A): CA 55.079 55.079 54.840 0.239 RESID 82 (A): CB 18.012 18.012 18.149 -0.137 RESID 82 (A): H 8.104 8.104 7.555 0.549 RESID 83 (K): N 115.777 115.777 116.709 -0.932 RESID 83 (K): HA 4.165 4.165 4.082 0.083 RESID 83 (K): CA 56.256 56.256 59.278 -3.022 RESID 83 (K): CB 31.906 31.906 32.599 -0.693 RESID 83 (K): H 8.257 8.257 7.643 0.614 RESID 84 (N): N 116.514 116.514 117.761 -1.247 RESID 84 (N): HA 4.494 4.494 4.536 -0.042 RESID 84 (N): CA 55.013 55.013 55.301 -0.288 RESID 84 (N): CB 38.672 38.672 38.853 -0.181 RESID 84 (N): H 7.770 7.770 7.777 -0.007 RESID 85 (Y): N 122.857 122.857 122.480 0.377 RESID 85 (Y): HA 4.154 4.154 4.241 -0.087 RESID 85 (Y): CA 61.126 61.126 61.769 -0.643 RESID 85 (Y): CB 38.175 38.175 38.894 -0.719 RESID 85 (Y): H 7.895 7.895 7.683 0.212 RESID 86 (L): N 119.289 119.289 117.517 1.772 RESID 86 (L): HA 4.014 4.014 3.824 0.190 RESID 86 (L): CA 57.177 57.177 56.980 0.197 RESID 86 (L): CB 41.702 41.702 41.928 -0.226 RESID 86 (L): H 7.790 7.790 7.610 0.180 RESID 87 (V): N 118.882 118.882 119.075 -0.193 RESID 87 (V): HA 3.789 3.789 3.850 -0.061 RESID 87 (V): CA 64.856 64.856 64.403 0.453 RESID 87 (V): CB 31.934 31.934 32.011 -0.077 RESID 87 (V): H 7.680 7.680 7.507 0.173 RESID 88 (A): N 123.754 123.754 122.396 1.358 RESID 88 (A): HA 4.085 4.085 4.173 -0.088 RESID 88 (A): CA 53.879 53.879 54.635 -0.756 RESID 88 (A): CB 18.287 18.287 18.475 -0.188 RESID 88 (A): H 7.972 7.972 7.514 0.458 RESID 89 (Q): N 116.479 116.479 114.879 1.600 RESID 89 (Q): HA 4.042 4.042 4.392 -0.350 RESID 89 (Q): CA 56.515 56.515 55.579 0.936 RESID 89 (Q): CB 29.054 29.054 29.371 -0.317 RESID 89 (Q): H 7.946 7.946 7.740 0.206 RESID 90 (G): N 107.603 107.603 108.556 -0.953 RESID 90 (G): CA 45.563 45.563 45.688 -0.125 RESID 90 (G): H 7.999 7.999 7.979 0.020 RESID 91 (R): N 119.511 119.511 117.067 2.444 RESID 91 (R): HA 4.278 4.278 4.680 -0.402 RESID 91 (R): CA 55.967 55.967 54.720 1.247 RESID 91 (R): CB 31.151 31.151 30.271 0.880 RESID 91 (R): H 7.837 7.837 7.665 0.172 RESID 92 (R): N 120.571 120.571 118.113 2.458 RESID 92 (R): HA 4.229 4.229 4.301 -0.072 RESID 92 (R): CA 56.322 56.322 56.821 -0.499 RESID 92 (R): CB 30.481 30.481 30.030 0.451 RESID 92 (R): H 8.035 8.035 7.857 0.178 RESID 93 (L): N 122.014 122.014 118.406 3.608 RESID 93 (L): HA 4.219 4.219 4.460 -0.241 RESID 93 (L): CA 56.360 56.360 55.772 0.588 RESID 93 (L): CB 42.290 42.290 42.828 -0.538 RESID 93 (L): H 8.136 8.136 7.819 0.317 RESID 94 (E): N 120.835 120.835 119.602 1.233 RESID 94 (E): HA 4.238 4.238 4.270 -0.032 RESID 94 (E): CA 56.275 56.275 58.092 -1.817 RESID 94 (E): CB 29.198 29.198 28.703 0.494 RESID 94 (E): H 8.212 8.212 8.570 -0.358 RESID 95 (L): N 122.207 122.207 118.652 3.555 RESID 95 (L): HA 4.289 4.289 4.336 -0.047 RESID 95 (L): CA 55.350 55.350 55.186 0.164 RESID 95 (L): CB 42.072 42.072 40.759 1.313 RESID 95 (L): H 8.055 8.055 7.990 0.065 RESID 96 (V): N 121.465 121.465 120.736 0.729 RESID 96 (V): HA 4.287 4.287 4.274 0.013 RESID 96 (V): CA 55.222 55.222 60.442 -5.220 RESID 96 (V): CB 32.434 32.434 31.741 0.693 RESID 96 (V): H 7.862 7.862 7.355 0.507 RESID 97 (P): HA 4.350 4.350 4.387 -0.037 RESID 97 (P): CA 63.059 63.059 63.175 -0.116 RESID 97 (P): CB 31.840 31.840 32.269 -0.429 RESID 98 (R): N 121.912 121.912 120.683 1.229 RESID 98 (R): CA 59.001 59.001 56.529 2.472 RESID 98 (R): CB 33.200 33.200 29.963 3.237 RESID 98 (R): H 8.432 8.432 8.451 -0.019 RESID 99 (G): N 109.968 109.968 108.971 0.997 RESID 99 (G): CA 47.700 47.700 44.981 2.719 RESID 99 (G): H 8.430 8.430 8.164 0.266 RESID 100 (S): N 115.520 115.520 115.114 0.406 RESID 100 (S): CA 60.831 60.831 57.020 3.811 RESID 100 (S): CB 66.378 66.378 64.058 2.320 RESID 100 (S): H 8.115 8.115 7.733 0.382 RESID 101 (H): N 121.084 121.084 119.340 1.744 RESID 101 (H): CA 64.846 64.846 57.443 7.403 RESID 101 (H): CB 35.097 35.097 28.409 6.688 RESID 101 (H): H 8.090 8.090 8.529 -0.439 RESID 102 (H): N 123.773 123.773 112.930 10.843 RESID 102 (H): CA 58.566 58.566 55.737 2.829 RESID 102 (H): CB 32.746 32.746 29.329 3.417 RESID 102 (H): H 8.332 8.332 7.731 0.601 RESID 103 (H): N 120.819 120.819 119.389 1.430 RESID 103 (H): CA 58.566 58.566 56.260 2.306 RESID 103 (H): CB 32.746 32.746 30.433 2.313 RESID 103 (H): H 8.234 8.234 7.615 0.619 RESID 104 (H): N 125.271 125.271 119.673 5.598 RESID 104 (H): CA 59.771 59.771 54.293 5.478 RESID 104 (H): CB 32.682 32.682 31.671 1.011 RESID 104 (H): H 8.032 8.032 7.235 0.797 N HA C CA CB H RESID 5 (L): 3.663 -0.200 ----- -0.435 -1.608 0.977 RESID 6 (T): -1.053 -0.309 ----- 0.051 -2.024 -0.350 RESID 7 (D): -0.868 -0.068 ----- 0.208 -0.847 -0.098 RESID 8 (Q): -3.110 -0.287 ----- 0.617 -0.528 -0.037 RESID 9 (V): 0.947 -0.254 ----- 1.950 -0.531 -0.174 RESID 10 (L): -1.723 -0.222 ----- -0.178 -0.306 -0.537 RESID 11 (V): 0.776 0.213 ----- -6.652 -0.229 1.050 RESID 12 (E): -1.422 0.017 ----- 0.431 -0.465 0.371 RESID 13 (R): -2.278 -0.117 ----- 0.409 -2.874 -0.145 RESID 14 (V): 6.433 -0.517 ----- 1.582 -0.229 0.972 RESID 15 (Q): 1.414 -0.008 ----- 0.597 -0.413 1.245 RESID 16 (K): -0.790 0.073 ----- -0.166 0.223 -0.169 RESID 17 (G): 0.605 ----- ----- 0.460 ----- 0.430 RESID 18 (D): -1.890 -0.145 ----- -0.056 0.958 0.267 RESID 19 (Q): -0.807 0.089 ----- 0.001 -0.533 0.379 RESID 20 (K): 1.802 -0.018 ----- 0.006 -0.362 0.029 RESID 21 (A): 0.623 -0.278 ----- 0.317 0.239 -0.424 RESID 22 (F): -2.588 -0.159 ----- 0.906 -1.520 -0.203 RESID 23 (N): -3.137 -0.072 ----- -0.339 -0.491 -0.135 RESID 24 (L): -0.898 -0.099 ----- 0.931 -0.520 -0.062 RESID 25 (L): -0.179 -0.309 ----- 0.155 -0.632 -0.172 RESID 26 (V): 4.187 -0.464 ----- 0.256 0.206 -0.354 RESID 27 (V): -1.893 -0.155 ----- 0.783 0.242 0.537 RESID 28 (R): -0.793 -0.126 ----- -0.141 0.840 0.055 RESID 29 (Y): -2.852 0.055 ----- 1.668 2.560 0.351 RESID 30 (Q): 1.757 -0.260 ----- 1.673 -1.699 0.781 RESID 31 (H): 4.229 -0.046 ----- 0.287 -0.573 0.183 RESID 32 (K): 3.333 0.018 ----- -0.489 -0.368 -0.264 RESID 33 (V): 4.048 -0.491 ----- 2.052 -0.113 0.075 RESID 34 (A): -0.235 -0.258 ----- 1.014 -0.475 0.780 RESID 35 (S): -0.635 -0.106 ----- 1.033 -0.438 0.469 RESID 36 (L): 5.367 -0.359 ----- 0.520 0.444 0.137 RESID 37 (V): -6.348 -0.470 ----- 1.772 0.534 0.447 RESID 38 (S): 0.339 -0.105 ----- 0.416 0.511 0.593 RESID 39 (R): 0.272 -0.062 ----- 0.278 -0.720 0.058 RESID 40 (Y): -2.349 -0.160 ----- 0.724 1.262 0.143 RESID 41 (V): 0.043 0.177 ----- -0.547 -1.576 -0.131 RESID 42 (P): ----- -0.285 ----- -0.201 -0.135 ----- RESID 43 (S): 2.353 -0.205 ----- 1.959 -4.596 0.206 RESID 44 (G): -1.433 ----- ----- 0.630 ----- 0.630 RESID 45 (D): -2.320 0.099 ----- 0.687 -0.266 -0.102 RESID 46 (V): -2.422 -0.679 ----- 2.333 -1.494 -0.502 RESID 47 (P): ----- -0.192 ----- 0.807 -0.770 ----- RESID 48 (D): -1.909 -0.071 ----- 0.393 -0.226 -0.177 RESID 49 (V): 2.490 -0.257 ----- 0.492 -0.998 0.446 RESID 50 (V): 0.090 -0.102 ----- 0.769 0.004 1.397 RESID 51 (Q): -2.733 0.086 ----- 0.361 -0.075 0.150 RESID 52 (E): -0.563 0.009 ----- 0.137 -0.605 0.155 RESID 53 (A): 0.623 -0.214 ----- 0.349 -1.468 1.042 RESID 54 (F): -3.649 -0.256 ----- 4.235 -0.287 0.788 RESID 55 (I): 1.958 0.155 ----- -0.794 -0.432 -0.518 RESID 56 (K): 0.297 -0.253 ----- -0.030 -1.194 0.217 RESID 57 (A): -1.391 -0.162 ----- -0.374 -0.677 0.774 RESID 58 (Y): -1.969 -0.127 ----- 0.211 -0.418 0.359 RESID 59 (R): -1.072 -0.083 ----- -0.177 -0.111 0.450 RESID 60 (A): -0.729 0.256 ----- -1.599 -0.440 0.504 RESID 61 (L): 3.353 0.081 ----- 0.904 -0.040 -0.532 RESID 62 (D): -0.651 0.014 ----- 0.046 -1.042 0.546 RESID 63 (S): 0.474 -0.074 ----- 0.981 0.686 0.752 RESID 64 (F): 0.372 -0.213 ----- -0.726 -0.813 0.076 RESID 65 (R): 1.217 0.007 ----- -0.871 -0.052 -0.051 RESID 66 (G): -3.321 ----- ----- 1.194 ----- -0.968 RESID 67 (D): -0.714 0.035 ----- -0.434 -0.456 0.382 RESID 68 (S): -0.004 -0.052 ----- -0.152 1.794 -0.150 RESID 69 (A): -1.639 0.068 ----- 0.128 -1.153 0.167 RESID 70 (F): 1.855 -0.143 ----- 1.287 -1.916 0.501 RESID 71 (Y): -1.230 -0.432 ----- -0.244 -0.926 -0.102 RESID 72 (T): -1.385 -0.305 ----- -0.286 0.673 -1.103 RESID 73 (W): 0.817 -0.349 ----- 1.226 -0.158 -0.072 RESID 74 (L): -0.846 -0.573 ----- 0.653 -0.250 0.612 RESID 75 (Y): 1.212 -0.206 ----- -1.134 -1.406 0.553 RESID 76 (R): 1.182 -0.245 ----- 0.739 -2.371 -0.058 RESID 77 (I): -0.808 -0.258 ----- 2.302 1.041 -0.366 RESID 78 (A): 2.378 -0.412 ----- 0.821 -0.224 1.209 RESID 79 (V): 0.101 -0.382 ----- 2.716 -0.550 0.817 RESID 80 (N): 0.027 -0.328 ----- 0.530 -0.022 0.011 RESID 81 (T): -0.408 -0.781 ----- 0.938 -0.547 0.733 RESID 82 (A): 1.075 -0.205 ----- 0.239 -0.137 0.549 RESID 83 (K): -0.932 0.083 ----- -3.022 -0.693 0.614 RESID 84 (N): -1.247 -0.042 ----- -0.288 -0.181 -0.007 RESID 85 (Y): 0.377 -0.087 ----- -0.643 -0.719 0.212 RESID 86 (L): 1.772 0.190 ----- 0.197 -0.226 0.180 RESID 87 (V): -0.193 -0.061 ----- 0.453 -0.077 0.173 RESID 88 (A): 1.358 -0.088 ----- -0.756 -0.188 0.458 RESID 89 (Q): 1.600 -0.350 ----- 0.936 -0.317 0.206 RESID 90 (G): -0.953 ----- ----- -0.125 ----- 0.020 RESID 91 (R): 2.444 -0.402 ----- 1.247 0.880 0.172 RESID 92 (R): 2.458 -0.072 ----- -0.499 0.451 0.178 RESID 93 (L): 3.608 -0.241 ----- 0.588 -0.538 0.317 RESID 94 (E): 1.233 -0.032 ----- -1.817 0.494 -0.358 RESID 95 (L): 3.555 -0.047 ----- 0.164 1.313 0.065 RESID 96 (V): 0.729 0.013 ----- -5.220 0.693 0.507 RESID 97 (P): ----- -0.037 ----- -0.116 -0.429 ----- RESID 98 (R): 1.229 ----- ----- 2.472 3.237 -0.019 RESID 99 (G): 0.997 ----- ----- 2.719 ----- 0.266 RESID 100 (S): 0.406 ----- ----- 3.811 2.320 0.382 RESID 101 (H): 1.744 ----- ----- 7.403 6.688 -0.439 RESID 102 (H): 10.843 ----- ----- 2.829 3.417 0.601 RESID 103 (H): 1.430 ----- ----- 2.306 2.313 0.619 RESID 104 (H): 5.598 ----- ----- 5.478 1.011 0.797 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 98 Average Difference: -0.368 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 98 Average Difference: 0.141 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.724 ppm Count: 101 Average Difference: -0.512 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 96 Average Difference: 0.146 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 98 Average Difference: -0.217 +/- 0.462 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 118.958 2.878 RESID 4 (Q): HA 4.292 4.292 4.221 0.071 RESID 4 (Q): CA 56.432 56.432 56.758 -0.326 RESID 4 (Q): CB 30.169 30.169 28.874 1.295 RESID 4 (Q): H 8.497 8.497 8.458 0.039 RESID 5 (L): N 124.114 124.114 119.498 4.616 RESID 5 (L): HA 4.534 4.534 4.728 -0.194 RESID 5 (L): CA 53.594 53.594 53.998 -0.404 RESID 5 (L): CB 41.733 41.733 44.975 -3.242 RESID 5 (L): H 8.542 8.542 7.412 1.130 RESID 6 (T): N 114.474 114.474 111.408 3.066 RESID 6 (T): HA 4.322 4.322 4.697 -0.375 RESID 6 (T): CA 60.949 60.949 60.620 0.329 RESID 6 (T): CB 70.373 70.373 71.916 -1.543 RESID 6 (T): H 7.954 7.954 8.063 -0.109 RESID 7 (D): N 120.521 120.521 121.440 -0.919 RESID 7 (D): HA 4.082 4.082 4.082 -0.000 RESID 7 (D): CA 57.440 57.440 57.184 0.256 RESID 7 (D): CB 39.539 39.539 40.365 -0.827 RESID 7 (D): H 8.937 8.937 8.990 -0.053 RESID 8 (Q): N 116.091 116.091 118.840 -2.749 RESID 8 (Q): HA 3.819 3.819 4.138 -0.319 RESID 8 (Q): CA 59.484 59.484 58.498 0.986 RESID 8 (Q): CB 27.807 27.807 28.175 -0.368 RESID 8 (Q): H 8.410 8.410 8.356 0.054 RESID 9 (V): N 120.140 120.140 119.593 0.547 RESID 9 (V): HA 3.706 3.706 4.154 -0.448 RESID 9 (V): CA 65.917 65.917 63.739 2.178 RESID 9 (V): CB 31.328 31.328 31.807 -0.479 RESID 9 (V): H 7.410 7.410 7.566 -0.156 RESID 10 (L): N 119.430 119.430 121.013 -1.583 RESID 10 (L): HA 3.891 3.891 4.059 -0.168 RESID 10 (L): CA 58.097 58.097 58.265 -0.168 RESID 10 (L): CB 41.140 41.140 41.640 -0.500 RESID 10 (L): H 7.752 7.752 8.282 -0.530 RESID 11 (V): N 119.067 119.067 118.072 0.995 RESID 11 (V): HA 3.832 3.832 3.510 0.322 RESID 11 (V): CA 59.388 59.388 65.885 -6.497 RESID 11 (V): CB 31.333 31.333 31.394 -0.061 RESID 11 (V): H 8.597 8.597 7.384 1.213 RESID 12 (E): N 118.911 118.911 119.940 -1.029 RESID 12 (E): HA 4.022 4.022 4.049 -0.027 RESID 12 (E): CA 59.513 59.513 58.934 0.579 RESID 12 (E): CB 28.959 28.959 29.441 -0.482 RESID 12 (E): H 7.849 7.849 7.505 0.344 RESID 13 (R): N 117.446 117.446 119.975 -2.529 RESID 13 (R): HA 4.003 4.003 4.079 -0.076 RESID 13 (R): CA 59.782 59.782 59.380 0.402 RESID 13 (R): CB 27.471 27.471 30.413 -2.942 RESID 13 (R): H 7.964 7.964 8.044 -0.080 RESID 14 (V): N 121.785 121.785 114.721 7.064 RESID 14 (V): HA 3.741 3.741 4.286 -0.545 RESID 14 (V): CA 66.155 66.155 64.659 1.496 RESID 14 (V): CB 31.357 31.357 31.692 -0.335 RESID 14 (V): H 8.408 8.408 7.451 0.957 RESID 15 (Q): N 120.193 120.193 119.165 1.028 RESID 15 (Q): HA 4.058 4.058 4.179 -0.121 RESID 15 (Q): CA 58.467 58.467 57.824 0.643 RESID 15 (Q): CB 28.006 28.006 28.768 -0.762 RESID 15 (Q): H 8.597 8.597 7.657 0.940 RESID 16 (K): N 117.100 117.100 117.777 -0.677 RESID 16 (K): HA 4.358 4.358 4.328 0.030 RESID 16 (K): CA 55.965 55.965 56.098 -0.133 RESID 16 (K): CB 32.208 32.208 32.401 -0.193 RESID 16 (K): H 7.578 7.578 7.435 0.143 RESID 17 (G): N 107.064 107.064 107.712 -0.648 RESID 17 (G): CA 45.276 45.276 44.829 0.447 RESID 17 (G): H 7.908 7.908 7.572 0.336 RESID 18 (D): N 121.345 121.345 123.222 -1.877 RESID 18 (D): HA 4.738 4.738 4.850 -0.112 RESID 18 (D): CA 52.973 52.973 53.962 -0.989 RESID 18 (D): CB 40.799 40.799 40.195 0.604 RESID 18 (D): H 8.141 8.141 7.898 0.243 RESID 19 (Q): N 125.111 125.111 125.427 -0.316 RESID 19 (Q): HA 4.131 4.131 4.113 0.018 RESID 19 (Q): CA 58.628 58.628 58.551 0.077 RESID 19 (Q): CB 28.362 28.362 28.963 -0.601 RESID 19 (Q): H 8.442 8.442 8.209 0.233 RESID 20 (K): N 119.275 119.275 117.771 1.504 RESID 20 (K): HA 4.119 4.119 4.122 -0.003 RESID 20 (K): CA 58.550 58.550 58.640 -0.090 RESID 20 (K): CB 31.343 31.343 31.728 -0.385 RESID 20 (K): H 8.327 8.327 8.290 0.037 RESID 21 (A): N 121.620 121.620 120.861 0.759 RESID 21 (A): HA 3.993 3.993 4.271 -0.278 RESID 21 (A): CA 54.323 54.323 54.002 0.321 RESID 21 (A): CB 18.569 18.569 18.338 0.231 RESID 21 (A): H 7.494 7.494 7.805 -0.311 RESID 22 (F): N 117.609 117.609 120.245 -2.636 RESID 22 (F): HA 4.038 4.038 4.211 -0.173 RESID 22 (F): CA 61.597 61.597 60.653 0.944 RESID 22 (F): CB 38.194 38.194 39.744 -1.550 RESID 22 (F): H 7.762 7.762 8.012 -0.250 RESID 23 (N): N 115.810 115.810 118.956 -3.146 RESID 23 (N): HA 4.170 4.170 4.245 -0.075 RESID 23 (N): CA 56.208 56.208 56.551 -0.343 RESID 23 (N): CB 37.887 37.887 38.391 -0.504 RESID 23 (N): H 7.737 7.737 7.899 -0.162 RESID 24 (L): N 117.795 117.795 118.727 -0.932 RESID 24 (L): HA 4.010 4.010 4.115 -0.105 RESID 24 (L): CA 57.733 57.733 56.803 0.930 RESID 24 (L): CB 41.369 41.369 41.898 -0.529 RESID 24 (L): H 7.385 7.385 7.452 -0.067 RESID 25 (L): N 120.574 120.574 120.634 -0.060 RESID 25 (L): HA 3.961 3.961 4.281 -0.320 RESID 25 (L): CA 57.770 57.770 57.719 0.051 RESID 25 (L): CB 41.646 41.646 42.211 -0.565 RESID 25 (L): H 7.115 7.115 7.292 -0.177 RESID 26 (V): N 119.626 119.626 116.384 3.242 RESID 26 (V): HA 2.843 2.843 3.405 -0.562 RESID 26 (V): CA 65.743 65.743 65.344 0.399 RESID 26 (V): CB 30.577 30.577 29.784 0.793 RESID 26 (V): H 7.513 7.513 7.974 -0.461 RESID 27 (V): N 117.230 117.230 119.713 -2.483 RESID 27 (V): HA 3.554 3.554 3.689 -0.135 RESID 27 (V): CA 65.759 65.759 64.818 0.941 RESID 27 (V): CB 31.638 31.638 31.704 -0.066 RESID 27 (V): H 7.822 7.822 7.333 0.489 RESID 28 (R): N 118.438 118.438 119.347 -0.909 RESID 28 (R): HA 3.898 3.898 4.015 -0.117 RESID 28 (R): CA 58.939 58.939 59.631 -0.692 RESID 28 (R): CB 30.990 30.990 30.266 0.724 RESID 28 (R): H 7.547 7.547 7.562 -0.015 RESID 29 (Y): N 112.829 112.829 116.613 -3.784 RESID 29 (Y): HA 4.844 4.844 4.753 0.091 RESID 29 (Y): CA 60.998 60.998 59.782 1.216 RESID 29 (Y): CB 40.847 40.847 38.024 2.823 RESID 29 (Y): H 7.791 7.791 7.458 0.333 RESID 30 (Q): N 123.084 123.084 121.513 1.571 RESID 30 (Q): HA 4.152 4.152 4.319 -0.167 RESID 30 (Q): CA 61.284 61.284 59.528 1.756 RESID 30 (Q): CB 26.877 26.877 28.323 -1.446 RESID 30 (Q): H 9.056 9.056 8.315 0.741 RESID 31 (H): N 122.297 122.297 117.244 5.053 RESID 31 (H): HA 4.476 4.476 4.519 -0.043 RESID 31 (H): CA 59.280 59.280 58.768 0.512 RESID 31 (H): CB 29.558 29.558 29.933 -0.375 RESID 31 (H): H 8.486 8.486 8.165 0.321 RESID 32 (K): N 122.300 122.300 120.090 2.210 RESID 32 (K): HA 4.081 4.081 4.099 -0.018 RESID 32 (K): CA 58.919 58.919 59.422 -0.503 RESID 32 (K): CB 32.569 32.569 32.751 -0.182 RESID 32 (K): H 7.801 7.801 8.084 -0.283 RESID 33 (V): N 119.668 119.668 115.501 4.167 RESID 33 (V): HA 3.480 3.480 3.913 -0.433 RESID 33 (V): CA 66.912 66.912 65.128 1.784 RESID 33 (V): CB 31.020 31.020 31.391 -0.371 RESID 33 (V): H 8.773 8.773 8.573 0.200 RESID 34 (A): N 122.504 122.504 122.546 -0.042 RESID 34 (A): HA 3.766 3.766 4.044 -0.278 RESID 34 (A): CA 55.657 55.657 54.830 0.827 RESID 34 (A): CB 17.538 17.538 17.965 -0.427 RESID 34 (A): H 8.489 8.489 7.741 0.748 RESID 35 (S): N 113.320 113.320 114.203 -0.883 RESID 35 (S): HA 4.071 4.071 4.308 -0.237 RESID 35 (S): CA 61.635 61.635 61.143 0.492 RESID 35 (S): CB 62.638 62.638 63.026 -0.388 RESID 35 (S): H 7.903 7.903 7.569 0.334 RESID 36 (L): N 122.623 122.623 119.039 3.584 RESID 36 (L): HA 4.080 4.080 4.398 -0.318 RESID 36 (L): CA 57.752 57.752 57.736 0.016 RESID 36 (L): CB 42.334 42.334 41.781 0.554 RESID 36 (L): H 7.518 7.518 7.514 0.004 RESID 37 (V): N 113.939 113.939 118.774 -4.835 RESID 37 (V): HA 3.751 3.751 4.179 -0.428 RESID 37 (V): CA 65.776 65.776 64.086 1.690 RESID 37 (V): CB 31.320 31.320 31.530 -0.210 RESID 37 (V): H 8.596 8.596 8.277 0.319 RESID 38 (S): N 116.049 116.049 115.393 0.656 RESID 38 (S): HA 4.265 4.265 4.360 -0.095 RESID 38 (S): CA 60.714 60.714 59.700 1.014 RESID 38 (S): CB 63.063 63.063 62.749 0.314 RESID 38 (S): H 8.179 8.179 7.593 0.586 RESID 39 (R): N 118.931 118.931 118.296 0.635 RESID 39 (R): HA 4.022 4.022 4.076 -0.054 RESID 39 (R): CA 57.401 57.401 57.199 0.202 RESID 39 (R): CB 29.566 29.566 30.238 -0.672 RESID 39 (R): H 7.292 7.292 7.303 -0.011 RESID 40 (Y): N 114.038 114.038 116.535 -2.497 RESID 40 (Y): HA 4.502 4.502 4.667 -0.165 RESID 40 (Y): CA 58.976 58.976 58.237 0.739 RESID 40 (Y): CB 42.285 42.285 41.093 1.192 RESID 40 (Y): H 7.809 7.809 7.632 0.177 RESID 41 (V): N 112.714 112.714 112.629 0.085 RESID 41 (V): HA 4.907 4.907 4.740 0.167 RESID 41 (V): CA 57.713 57.713 58.268 -0.555 RESID 41 (V): CB 32.855 32.855 34.409 -1.554 RESID 41 (V): H 7.353 7.353 7.493 -0.140 RESID 42 (P): HA 4.421 4.421 4.685 -0.264 RESID 42 (P): CA 62.479 62.479 62.693 -0.214 RESID 42 (P): CB 32.542 32.542 32.639 -0.097 RESID 43 (S): N 116.960 116.960 114.505 2.455 RESID 43 (S): HA 4.021 4.021 4.226 -0.205 RESID 43 (S): CA 61.940 61.940 59.964 1.976 RESID 43 (S): CB 58.147 58.147 62.741 -4.594 RESID 43 (S): H 8.647 8.647 8.433 0.214 RESID 44 (G): N 107.725 107.725 109.010 -1.285 RESID 44 (G): CA 46.165 46.165 45.518 0.647 RESID 44 (G): H 8.839 8.839 8.191 0.648 RESID 45 (D): N 117.523 117.523 119.720 -2.197 RESID 45 (D): HA 4.881 4.881 4.804 0.077 RESID 45 (D): CA 54.731 54.731 53.961 0.770 RESID 45 (D): CB 42.329 42.329 42.259 0.070 RESID 45 (D): H 7.763 7.763 7.851 -0.088 RESID 46 (V): N 119.354 119.354 122.021 -2.667 RESID 46 (V): HA 3.251 3.251 3.982 -0.731 RESID 46 (V): CA 68.653 68.653 66.284 2.369 RESID 46 (V): CB 29.555 29.555 30.449 -0.894 RESID 46 (V): H 7.184 7.184 7.705 -0.521 RESID 47 (P): HA 4.134 4.134 4.323 -0.189 RESID 47 (P): CA 66.325 66.325 65.466 0.859 RESID 47 (P): CB 30.646 30.646 31.261 -0.615 RESID 48 (D): N 116.915 116.915 118.546 -1.631 RESID 48 (D): HA 4.406 4.406 4.513 -0.107 RESID 48 (D): CA 57.138 57.138 56.214 0.924 RESID 48 (D): CB 40.514 40.514 40.909 -0.395 RESID 48 (D): H 7.504 7.504 7.601 -0.097 RESID 49 (V): N 121.927 121.927 119.427 2.500 RESID 49 (V): HA 3.343 3.343 3.545 -0.202 RESID 49 (V): CA 66.090 66.090 65.588 0.502 RESID 49 (V): CB 30.616 30.616 31.713 -1.097 RESID 49 (V): H 7.759 7.759 7.258 0.501 RESID 50 (V): N 120.541 120.541 120.028 0.513 RESID 50 (V): HA 3.230 3.230 3.290 -0.060 RESID 50 (V): CA 67.236 67.236 66.309 0.927 RESID 50 (V): CB 31.468 31.468 31.382 0.086 RESID 50 (V): H 8.706 8.706 7.553 1.153 RESID 51 (Q): N 116.338 116.338 119.569 -3.231 RESID 51 (Q): HA 4.228 4.228 4.112 0.116 RESID 51 (Q): CA 59.226 59.226 59.169 0.057 RESID 51 (Q): CB 28.364 28.364 28.616 -0.252 RESID 51 (Q): H 7.753 7.753 7.526 0.227 RESID 52 (E): N 119.610 119.610 119.999 -0.389 RESID 52 (E): HA 4.093 4.093 4.114 -0.021 RESID 52 (E): CA 59.077 59.077 58.905 0.172 RESID 52 (E): CB 28.924 28.924 29.557 -0.633 RESID 52 (E): H 7.980 7.980 8.142 -0.162 RESID 53 (A): N 121.821 121.821 121.389 0.432 RESID 53 (A): HA 3.914 3.914 4.140 -0.226 RESID 53 (A): CA 55.080 55.080 54.783 0.297 RESID 53 (A): CB 16.773 16.773 18.268 -1.495 RESID 53 (A): H 8.710 8.710 7.631 1.079 RESID 54 (F): N 114.149 114.149 117.580 -3.431 RESID 54 (F): HA 4.449 4.449 4.682 -0.233 RESID 54 (F): CA 63.361 63.361 59.117 4.244 RESID 54 (F): CB 38.747 38.747 38.989 -0.242 RESID 54 (F): H 8.039 8.039 7.235 0.804 RESID 55 (I): N 122.502 122.502 120.532 1.970 RESID 55 (I): HA 3.956 3.956 3.800 0.156 RESID 55 (I): CA 64.891 64.891 65.563 -0.672 RESID 55 (I): CB 37.487 37.487 37.946 -0.459 RESID 55 (I): H 8.213 8.213 8.500 -0.287 RESID 56 (K): N 120.433 120.433 120.202 0.231 RESID 56 (K): HA 3.879 3.879 4.138 -0.259 RESID 56 (K): CA 59.203 59.203 59.229 -0.026 RESID 56 (K): CB 31.382 31.382 32.581 -1.199 RESID 56 (K): H 8.500 8.500 8.184 0.316 RESID 57 (A): N 121.318 121.318 122.538 -1.220 RESID 57 (A): HA 4.023 4.023 4.164 -0.141 RESID 57 (A): CA 54.768 54.768 55.143 -0.375 RESID 57 (A): CB 17.986 17.986 18.617 -0.631 RESID 57 (A): H 8.542 8.542 7.818 0.724 RESID 58 (Y): N 117.483 117.483 119.376 -1.893 RESID 58 (Y): HA 3.629 3.629 3.807 -0.178 RESID 58 (Y): CA 61.601 61.601 61.646 -0.045 RESID 58 (Y): CB 37.707 37.707 38.211 -0.504 RESID 58 (Y): H 8.447 8.447 7.933 0.514 RESID 59 (R): N 116.176 116.176 118.204 -2.028 RESID 59 (R): HA 3.896 3.896 4.046 -0.150 RESID 59 (R): CA 58.265 58.265 58.441 -0.175 RESID 59 (R): CB 30.045 30.045 30.199 -0.154 RESID 59 (R): H 8.128 8.128 7.773 0.355 RESID 60 (A): N 119.750 119.750 120.376 -0.626 RESID 60 (A): HA 4.773 4.773 4.448 0.325 RESID 60 (A): CA 51.517 51.517 53.080 -1.563 RESID 60 (A): CB 19.135 19.135 19.266 -0.131 RESID 60 (A): H 7.881 7.881 7.592 0.289 RESID 61 (L): N 124.006 124.006 120.973 3.033 RESID 61 (L): HA 4.100 4.100 4.055 0.045 RESID 61 (L): CA 58.031 58.031 56.975 1.056 RESID 61 (L): CB 42.026 42.026 42.028 -0.002 RESID 61 (L): H 7.582 7.582 8.109 -0.527 RESID 62 (D): N 117.570 117.570 119.446 -1.876 RESID 62 (D): HA 4.326 4.326 4.409 -0.083 RESID 62 (D): CA 56.466 56.466 56.095 0.371 RESID 62 (D): CB 39.677 39.677 40.673 -0.996 RESID 62 (D): H 8.503 8.503 8.126 0.377 RESID 63 (S): N 112.949 112.949 114.232 -1.283 RESID 63 (S): HA 4.451 4.451 4.496 -0.045 RESID 63 (S): CA 58.356 58.356 57.476 0.880 RESID 63 (S): CB 64.568 64.568 64.473 0.095 RESID 63 (S): H 8.295 8.295 7.506 0.789 RESID 64 (F): N 124.863 124.863 122.572 2.291 RESID 64 (F): HA 4.171 4.171 4.164 0.007 RESID 64 (F): CA 57.702 57.702 59.007 -1.305 RESID 64 (F): CB 37.881 37.881 39.417 -1.536 RESID 64 (F): H 7.564 7.564 7.439 0.125 RESID 65 (R): N 127.111 127.111 123.583 3.528 RESID 65 (R): HA 4.195 4.195 4.263 -0.068 RESID 65 (R): CA 54.515 54.515 55.450 -0.935 RESID 65 (R): CB 30.465 30.465 30.994 -0.529 RESID 65 (R): H 8.242 8.242 7.590 0.652 RESID 66 (G): N 104.341 104.341 107.535 -3.194 RESID 66 (G): CA 46.157 46.157 45.075 1.082 RESID 66 (G): H 5.936 5.936 6.180 -0.244 RESID 67 (D): N 117.451 117.451 119.279 -1.828 RESID 67 (D): HA 4.370 4.370 4.539 -0.169 RESID 67 (D): CA 53.900 53.900 55.020 -1.120 RESID 67 (D): CB 39.634 39.634 40.650 -1.016 RESID 67 (D): H 8.128 8.128 8.091 0.037 RESID 68 (S): N 112.731 112.731 112.713 0.018 RESID 68 (S): HA 4.545 4.545 4.616 -0.071 RESID 68 (S): CA 56.581 56.581 56.886 -0.305 RESID 68 (S): CB 66.045 66.045 64.558 1.487 RESID 68 (S): H 7.584 7.584 7.409 0.175 RESID 69 (A): N 122.244 122.244 124.604 -2.360 RESID 69 (A): HA 4.420 4.420 4.329 0.091 RESID 69 (A): CA 52.389 52.389 52.065 0.324 RESID 69 (A): CB 18.257 18.257 19.308 -1.051 RESID 69 (A): H 8.469 8.469 8.409 0.060 RESID 70 (F): N 125.361 125.361 124.076 1.285 RESID 70 (F): HA 3.899 3.899 3.933 -0.034 RESID 70 (F): CA 61.855 61.855 61.485 0.370 RESID 70 (F): CB 38.164 38.164 39.532 -1.368 RESID 70 (F): H 9.250 9.250 9.216 0.034 RESID 71 (Y): N 114.896 114.896 115.736 -0.840 RESID 71 (Y): HA 3.247 3.247 3.717 -0.470 RESID 71 (Y): CA 60.095 60.095 60.405 -0.310 RESID 71 (Y): CB 35.773 35.773 36.721 -0.948 RESID 71 (Y): H 8.315 8.315 8.415 -0.100 RESID 72 (T): N 115.281 115.281 117.056 -1.775 RESID 72 (T): HA 3.477 3.477 3.746 -0.269 RESID 72 (T): CA 65.532 65.532 65.847 -0.315 RESID 72 (T): CB 68.433 68.433 67.805 0.628 RESID 72 (T): H 5.906 5.906 6.846 -0.940 RESID 73 (W): N 123.677 123.677 123.206 0.471 RESID 73 (W): HA 3.905 3.905 4.315 -0.410 RESID 73 (W): CA 61.371 61.371 60.632 0.739 RESID 73 (W): CB 28.997 28.997 29.526 -0.529 RESID 73 (W): H 7.083 7.083 7.796 -0.713 RESID 74 (L): N 120.351 120.351 120.379 -0.028 RESID 74 (L): HA 3.217 3.217 3.796 -0.579 RESID 74 (L): CA 56.839 56.839 56.163 0.676 RESID 74 (L): CB 41.119 41.119 41.420 -0.301 RESID 74 (L): H 8.175 8.175 7.590 0.585 RESID 75 (Y): N 118.772 118.772 117.318 1.454 RESID 75 (Y): HA 3.886 3.886 4.134 -0.248 RESID 75 (Y): CA 58.091 58.091 58.981 -0.890 RESID 75 (Y): CB 36.073 36.073 37.318 -1.245 RESID 75 (Y): H 8.632 8.632 8.015 0.617 RESID 76 (R): N 118.716 118.716 117.652 1.064 RESID 76 (R): HA 3.811 3.811 4.038 -0.227 RESID 76 (R): CA 59.508 59.508 58.864 0.644 RESID 76 (R): CB 27.174 27.174 30.049 -2.875 RESID 76 (R): H 7.322 7.322 7.451 -0.129 RESID 77 (I): N 119.825 119.825 119.678 0.147 RESID 77 (I): HA 3.410 3.410 3.716 -0.306 RESID 77 (I): CA 64.284 64.284 62.139 2.145 RESID 77 (I): CB 37.244 37.244 36.380 0.864 RESID 77 (I): H 6.962 6.962 7.331 -0.369 RESID 78 (A): N 125.399 125.399 122.758 2.641 RESID 78 (A): HA 3.606 3.606 4.073 -0.467 RESID 78 (A): CA 55.641 55.641 54.849 0.792 RESID 78 (A): CB 18.236 18.236 18.534 -0.298 RESID 78 (A): H 8.718 8.718 7.534 1.184 RESID 79 (V): N 117.922 117.922 117.801 0.121 RESID 79 (V): HA 3.068 3.068 3.584 -0.516 RESID 79 (V): CA 67.057 67.057 64.331 2.726 RESID 79 (V): CB 31.370 31.370 31.478 -0.108 RESID 79 (V): H 8.312 8.312 7.537 0.775 RESID 80 (N): N 117.896 117.896 118.470 -0.574 RESID 80 (N): HA 4.170 4.170 4.535 -0.365 RESID 80 (N): CA 56.242 56.242 55.816 0.426 RESID 80 (N): CB 37.888 37.888 38.055 -0.167 RESID 80 (N): H 7.845 7.845 7.823 0.022 RESID 81 (T): N 116.982 116.982 116.736 0.246 RESID 81 (T): HA 3.769 3.769 4.163 -0.394 RESID 81 (T): CA 66.887 66.887 66.050 0.837 RESID 81 (T): CB 68.135 68.135 68.567 -0.432 RESID 81 (T): H 8.199 8.199 7.472 0.727 RESID 82 (A): N 124.705 124.705 123.936 0.769 RESID 82 (A): HA 3.800 3.800 4.053 -0.253 RESID 82 (A): CA 55.079 55.079 54.797 0.281 RESID 82 (A): CB 18.012 18.012 18.217 -0.205 RESID 82 (A): H 8.104 8.104 7.579 0.525 RESID 83 (K): N 115.777 115.777 116.704 -0.927 RESID 83 (K): HA 4.165 4.165 4.073 0.092 RESID 83 (K): CA 56.256 56.256 59.189 -2.933 RESID 83 (K): CB 31.906 31.906 32.400 -0.494 RESID 83 (K): H 8.257 8.257 7.710 0.547 RESID 84 (N): N 116.514 116.514 117.850 -1.336 RESID 84 (N): HA 4.494 4.494 4.541 -0.047 RESID 84 (N): CA 55.013 55.013 55.277 -0.264 RESID 84 (N): CB 38.672 38.672 38.769 -0.097 RESID 84 (N): H 7.770 7.770 7.682 0.088 RESID 85 (Y): N 122.857 122.857 120.541 2.316 RESID 85 (Y): HA 4.154 4.154 4.245 -0.091 RESID 85 (Y): CA 61.126 61.126 61.502 -0.376 RESID 85 (Y): CB 38.175 38.175 38.929 -0.754 RESID 85 (Y): H 7.895 7.895 7.620 0.275 RESID 86 (L): N 119.289 119.289 117.307 1.982 RESID 86 (L): HA 4.014 4.014 4.002 0.012 RESID 86 (L): CA 57.177 57.177 57.023 0.154 RESID 86 (L): CB 41.702 41.702 42.164 -0.462 RESID 86 (L): H 7.790 7.790 7.730 0.060 RESID 87 (V): N 118.882 118.882 114.832 4.050 RESID 87 (V): HA 3.789 3.789 3.823 -0.034 RESID 87 (V): CA 64.856 64.856 63.924 0.932 RESID 87 (V): CB 31.934 31.934 30.601 1.333 RESID 87 (V): H 7.680 7.680 7.445 0.235 RESID 88 (A): N 123.754 123.754 121.679 2.075 RESID 88 (A): HA 4.085 4.085 3.967 0.118 RESID 88 (A): CA 53.879 53.879 54.411 -0.532 RESID 88 (A): CB 18.287 18.287 18.319 -0.032 RESID 88 (A): H 7.972 7.972 7.278 0.694 RESID 89 (Q): N 116.479 116.479 116.450 0.029 RESID 89 (Q): HA 4.042 4.042 4.222 -0.180 RESID 89 (Q): CA 56.515 56.515 57.042 -0.527 RESID 89 (Q): CB 29.054 29.054 29.225 -0.171 RESID 89 (Q): H 7.946 7.946 7.348 0.598 RESID 90 (G): N 107.603 107.603 106.858 0.745 RESID 90 (G): CA 45.563 45.563 45.972 -0.409 RESID 90 (G): H 7.999 7.999 7.841 0.158 RESID 91 (R): N 119.511 119.511 116.744 2.767 RESID 91 (R): HA 4.278 4.278 4.534 -0.256 RESID 91 (R): CA 55.967 55.967 55.684 0.284 RESID 91 (R): CB 31.151 31.151 30.158 0.993 RESID 91 (R): H 7.837 7.837 7.516 0.321 RESID 92 (R): N 120.571 120.571 119.599 0.972 RESID 92 (R): HA 4.229 4.229 4.431 -0.202 RESID 92 (R): CA 56.322 56.322 56.900 -0.578 RESID 92 (R): CB 30.481 30.481 32.535 -2.054 RESID 92 (R): H 8.035 8.035 7.674 0.361 RESID 93 (L): N 122.014 122.014 119.404 2.610 RESID 93 (L): HA 4.219 4.219 4.501 -0.282 RESID 93 (L): CA 56.360 56.360 54.929 1.431 RESID 93 (L): CB 42.290 42.290 42.904 -0.614 RESID 93 (L): H 8.136 8.136 8.177 -0.041 RESID 94 (E): N 120.835 120.835 120.767 0.068 RESID 94 (E): HA 4.238 4.238 4.172 0.066 RESID 94 (E): CA 56.275 56.275 56.771 -0.496 RESID 94 (E): CB 29.198 29.198 29.463 -0.265 RESID 94 (E): H 8.212 8.212 8.157 0.055 RESID 95 (L): N 122.207 122.207 116.657 5.550 RESID 95 (L): HA 4.289 4.289 3.987 0.302 RESID 95 (L): CA 55.350 55.350 55.213 0.137 RESID 95 (L): CB 42.072 42.072 40.166 1.906 RESID 95 (L): H 8.055 8.055 8.190 -0.135 RESID 96 (V): N 121.465 121.465 114.899 6.566 RESID 96 (V): HA 4.287 4.287 4.366 -0.079 RESID 96 (V): CA 55.222 55.222 60.196 -4.974 RESID 96 (V): CB 32.434 32.434 31.641 0.793 RESID 96 (V): H 7.862 7.862 7.460 0.402 RESID 97 (P): HA 4.350 4.350 4.627 -0.277 RESID 97 (P): CA 63.059 63.059 62.768 0.291 RESID 97 (P): CB 31.840 31.840 32.614 -0.774 RESID 98 (R): N 121.912 121.912 120.763 1.149 RESID 98 (R): CA 59.001 59.001 55.349 3.652 RESID 98 (R): CB 33.200 33.200 31.677 1.523 RESID 98 (R): H 8.432 8.432 8.060 0.372 RESID 99 (G): N 109.968 109.968 109.035 0.933 RESID 99 (G): CA 47.700 47.700 45.766 1.934 RESID 99 (G): H 8.430 8.430 8.615 -0.185 RESID 100 (S): N 115.520 115.520 115.227 0.293 RESID 100 (S): CA 60.831 60.831 57.772 3.059 RESID 100 (S): CB 66.378 66.378 63.512 2.866 RESID 100 (S): H 8.115 8.115 8.655 -0.540 RESID 101 (H): N 121.084 121.084 119.148 1.936 RESID 101 (H): CA 64.846 64.846 55.954 8.892 RESID 101 (H): CB 35.097 35.097 30.444 4.653 RESID 101 (H): H 8.090 8.090 7.499 0.591 RESID 102 (H): N 123.773 123.773 119.419 4.354 RESID 102 (H): CA 58.566 58.566 56.166 2.400 RESID 102 (H): CB 32.746 32.746 30.917 1.829 RESID 102 (H): H 8.332 8.332 8.761 -0.429 RESID 103 (H): N 120.819 120.819 115.829 4.990 RESID 103 (H): CA 58.566 58.566 57.305 1.261 RESID 103 (H): CB 32.746 32.746 27.821 4.925 RESID 103 (H): H 8.234 8.234 8.501 -0.267 RESID 104 (H): N 125.271 125.271 117.349 7.922 RESID 104 (H): CA 59.771 59.771 55.197 4.574 RESID 104 (H): CB 32.682 32.682 32.479 0.203 RESID 104 (H): H 8.032 8.032 7.999 0.033 N HA C CA CB H RESID 5 (L): 4.616 -0.194 ----- -0.404 -3.242 1.130 RESID 6 (T): 3.066 -0.375 ----- 0.329 -1.543 -0.109 RESID 7 (D): -0.919 -0.000 ----- 0.256 -0.827 -0.053 RESID 8 (Q): -2.749 -0.319 ----- 0.986 -0.368 0.054 RESID 9 (V): 0.547 -0.448 ----- 2.178 -0.479 -0.156 RESID 10 (L): -1.583 -0.168 ----- -0.168 -0.500 -0.530 RESID 11 (V): 0.995 0.322 ----- -6.497 -0.061 1.213 RESID 12 (E): -1.029 -0.027 ----- 0.579 -0.482 0.344 RESID 13 (R): -2.529 -0.076 ----- 0.402 -2.942 -0.080 RESID 14 (V): 7.064 -0.545 ----- 1.496 -0.335 0.957 RESID 15 (Q): 1.028 -0.121 ----- 0.643 -0.762 0.940 RESID 16 (K): -0.677 0.030 ----- -0.133 -0.193 0.143 RESID 17 (G): -0.648 ----- ----- 0.447 ----- 0.336 RESID 18 (D): -1.877 -0.112 ----- -0.989 0.604 0.243 RESID 19 (Q): -0.316 0.018 ----- 0.077 -0.601 0.233 RESID 20 (K): 1.504 -0.003 ----- -0.090 -0.385 0.037 RESID 21 (A): 0.759 -0.278 ----- 0.321 0.231 -0.311 RESID 22 (F): -2.636 -0.173 ----- 0.944 -1.550 -0.250 RESID 23 (N): -3.146 -0.075 ----- -0.343 -0.504 -0.162 RESID 24 (L): -0.932 -0.105 ----- 0.930 -0.529 -0.067 RESID 25 (L): -0.060 -0.320 ----- 0.051 -0.565 -0.177 RESID 26 (V): 3.242 -0.562 ----- 0.399 0.793 -0.461 RESID 27 (V): -2.483 -0.135 ----- 0.941 -0.066 0.489 RESID 28 (R): -0.909 -0.117 ----- -0.692 0.724 -0.015 RESID 29 (Y): -3.784 0.091 ----- 1.216 2.823 0.333 RESID 30 (Q): 1.571 -0.167 ----- 1.756 -1.446 0.741 RESID 31 (H): 5.053 -0.043 ----- 0.512 -0.375 0.321 RESID 32 (K): 2.210 -0.018 ----- -0.503 -0.182 -0.283 RESID 33 (V): 4.167 -0.433 ----- 1.784 -0.371 0.200 RESID 34 (A): -0.042 -0.278 ----- 0.827 -0.427 0.748 RESID 35 (S): -0.883 -0.237 ----- 0.492 -0.388 0.334 RESID 36 (L): 3.584 -0.318 ----- 0.016 0.554 0.004 RESID 37 (V): -4.835 -0.428 ----- 1.690 -0.210 0.319 RESID 38 (S): 0.656 -0.095 ----- 1.014 0.314 0.586 RESID 39 (R): 0.635 -0.054 ----- 0.202 -0.672 -0.011 RESID 40 (Y): -2.497 -0.165 ----- 0.739 1.192 0.177 RESID 41 (V): 0.085 0.167 ----- -0.555 -1.554 -0.140 RESID 42 (P): ----- -0.264 ----- -0.214 -0.097 ----- RESID 43 (S): 2.455 -0.205 ----- 1.976 -4.594 0.214 RESID 44 (G): -1.285 ----- ----- 0.647 ----- 0.648 RESID 45 (D): -2.197 0.077 ----- 0.770 0.070 -0.088 RESID 46 (V): -2.667 -0.731 ----- 2.369 -0.894 -0.521 RESID 47 (P): ----- -0.189 ----- 0.859 -0.615 ----- RESID 48 (D): -1.631 -0.107 ----- 0.924 -0.395 -0.097 RESID 49 (V): 2.500 -0.202 ----- 0.502 -1.097 0.501 RESID 50 (V): 0.513 -0.060 ----- 0.927 0.086 1.153 RESID 51 (Q): -3.231 0.116 ----- 0.057 -0.252 0.227 RESID 52 (E): -0.389 -0.021 ----- 0.172 -0.633 -0.162 RESID 53 (A): 0.432 -0.226 ----- 0.297 -1.495 1.079 RESID 54 (F): -3.431 -0.233 ----- 4.244 -0.242 0.804 RESID 55 (I): 1.970 0.156 ----- -0.672 -0.459 -0.287 RESID 56 (K): 0.231 -0.259 ----- -0.026 -1.199 0.316 RESID 57 (A): -1.220 -0.141 ----- -0.375 -0.631 0.724 RESID 58 (Y): -1.893 -0.178 ----- -0.045 -0.504 0.514 RESID 59 (R): -2.028 -0.150 ----- -0.175 -0.154 0.355 RESID 60 (A): -0.626 0.325 ----- -1.563 -0.131 0.289 RESID 61 (L): 3.033 0.045 ----- 1.056 -0.002 -0.527 RESID 62 (D): -1.876 -0.083 ----- 0.371 -0.996 0.377 RESID 63 (S): -1.283 -0.045 ----- 0.880 0.095 0.789 RESID 64 (F): 2.291 0.007 ----- -1.305 -1.536 0.125 RESID 65 (R): 3.528 -0.068 ----- -0.935 -0.529 0.652 RESID 66 (G): -3.194 ----- ----- 1.082 ----- -0.244 RESID 67 (D): -1.828 -0.169 ----- -1.120 -1.016 0.037 RESID 68 (S): 0.018 -0.071 ----- -0.305 1.487 0.175 RESID 69 (A): -2.360 0.091 ----- 0.324 -1.051 0.060 RESID 70 (F): 1.285 -0.034 ----- 0.370 -1.368 0.034 RESID 71 (Y): -0.840 -0.470 ----- -0.310 -0.948 -0.100 RESID 72 (T): -1.775 -0.269 ----- -0.315 0.628 -0.940 RESID 73 (W): 0.471 -0.410 ----- 0.739 -0.529 -0.713 RESID 74 (L): -0.028 -0.579 ----- 0.676 -0.301 0.585 RESID 75 (Y): 1.454 -0.248 ----- -0.890 -1.245 0.617 RESID 76 (R): 1.064 -0.227 ----- 0.644 -2.875 -0.129 RESID 77 (I): 0.147 -0.306 ----- 2.145 0.864 -0.369 RESID 78 (A): 2.641 -0.467 ----- 0.792 -0.298 1.184 RESID 79 (V): 0.121 -0.516 ----- 2.726 -0.108 0.775 RESID 80 (N): -0.574 -0.365 ----- 0.426 -0.167 0.022 RESID 81 (T): 0.246 -0.394 ----- 0.837 -0.432 0.727 RESID 82 (A): 0.769 -0.253 ----- 0.281 -0.205 0.525 RESID 83 (K): -0.927 0.092 ----- -2.933 -0.494 0.547 RESID 84 (N): -1.336 -0.047 ----- -0.264 -0.097 0.088 RESID 85 (Y): 2.316 -0.091 ----- -0.376 -0.754 0.275 RESID 86 (L): 1.982 0.012 ----- 0.154 -0.462 0.060 RESID 87 (V): 4.050 -0.034 ----- 0.932 1.333 0.235 RESID 88 (A): 2.075 0.118 ----- -0.532 -0.032 0.694 RESID 89 (Q): 0.029 -0.180 ----- -0.527 -0.171 0.598 RESID 90 (G): 0.745 ----- ----- -0.409 ----- 0.158 RESID 91 (R): 2.767 -0.256 ----- 0.284 0.993 0.321 RESID 92 (R): 0.972 -0.202 ----- -0.578 -2.054 0.361 RESID 93 (L): 2.610 -0.282 ----- 1.431 -0.614 -0.041 RESID 94 (E): 0.068 0.066 ----- -0.496 -0.265 0.055 RESID 95 (L): 5.550 0.302 ----- 0.137 1.906 -0.135 RESID 96 (V): 6.566 -0.079 ----- -4.974 0.793 0.402 RESID 97 (P): ----- -0.277 ----- 0.291 -0.774 ----- RESID 98 (R): 1.149 ----- ----- 3.652 1.523 0.372 RESID 99 (G): 0.933 ----- ----- 1.934 ----- -0.185 RESID 100 (S): 0.293 ----- ----- 3.059 2.866 -0.540 RESID 101 (H): 1.936 ----- ----- 8.892 4.653 0.591 RESID 102 (H): 4.354 ----- ----- 2.400 1.829 -0.429 RESID 103 (H): 4.990 ----- ----- 1.261 4.925 -0.267 RESID 104 (H): 7.922 ----- ----- 4.574 0.203 0.033 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 98 Average Difference: -0.500 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 98 Average Difference: 0.125 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.723 ppm Count: 101 Average Difference: -0.468 +/- 1.666 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 96 Average Difference: 0.224 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 98 Average Difference: -0.200 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 114.950 6.886 RESID 4 (Q): HA 4.292 4.292 4.035 0.257 RESID 4 (Q): CA 56.432 56.432 56.583 -0.151 RESID 4 (Q): CB 30.169 30.169 27.672 2.497 RESID 4 (Q): H 8.497 8.497 8.065 0.432 RESID 5 (L): N 124.114 124.114 121.561 2.553 RESID 5 (L): HA 4.534 4.534 4.601 -0.067 RESID 5 (L): CA 53.594 53.594 54.676 -1.082 RESID 5 (L): CB 41.733 41.733 42.682 -0.949 RESID 5 (L): H 8.542 8.542 8.560 -0.018 RESID 6 (T): N 114.474 114.474 114.208 0.266 RESID 6 (T): HA 4.322 4.322 4.616 -0.294 RESID 6 (T): CA 60.949 60.949 60.745 0.204 RESID 6 (T): CB 70.373 70.373 71.956 -1.583 RESID 6 (T): H 7.954 7.954 7.763 0.191 RESID 7 (D): N 120.521 120.521 121.459 -0.938 RESID 7 (D): HA 4.082 4.082 4.116 -0.034 RESID 7 (D): CA 57.440 57.440 57.177 0.263 RESID 7 (D): CB 39.539 39.539 40.446 -0.907 RESID 7 (D): H 8.937 8.937 9.016 -0.079 RESID 8 (Q): N 116.091 116.091 118.925 -2.834 RESID 8 (Q): HA 3.819 3.819 4.139 -0.320 RESID 8 (Q): CA 59.484 59.484 58.524 0.960 RESID 8 (Q): CB 27.807 27.807 28.170 -0.363 RESID 8 (Q): H 8.410 8.410 8.377 0.033 RESID 9 (V): N 120.140 120.140 119.220 0.920 RESID 9 (V): HA 3.706 3.706 3.952 -0.246 RESID 9 (V): CA 65.917 65.917 64.054 1.863 RESID 9 (V): CB 31.328 31.328 31.817 -0.489 RESID 9 (V): H 7.410 7.410 7.538 -0.128 RESID 10 (L): N 119.430 119.430 121.109 -1.679 RESID 10 (L): HA 3.891 3.891 4.100 -0.209 RESID 10 (L): CA 58.097 58.097 58.310 -0.213 RESID 10 (L): CB 41.140 41.140 41.414 -0.274 RESID 10 (L): H 7.752 7.752 8.279 -0.527 RESID 11 (V): N 119.067 119.067 118.164 0.903 RESID 11 (V): HA 3.832 3.832 3.590 0.242 RESID 11 (V): CA 59.388 59.388 65.954 -6.566 RESID 11 (V): CB 31.333 31.333 31.446 -0.113 RESID 11 (V): H 8.597 8.597 7.455 1.142 RESID 12 (E): N 118.911 118.911 120.299 -1.388 RESID 12 (E): HA 4.022 4.022 4.035 -0.013 RESID 12 (E): CA 59.513 59.513 58.996 0.517 RESID 12 (E): CB 28.959 28.959 29.473 -0.514 RESID 12 (E): H 7.849 7.849 7.464 0.385 RESID 13 (R): N 117.446 117.446 119.750 -2.304 RESID 13 (R): HA 4.003 4.003 4.113 -0.110 RESID 13 (R): CA 59.782 59.782 59.371 0.411 RESID 13 (R): CB 27.471 27.471 30.344 -2.873 RESID 13 (R): H 7.964 7.964 8.169 -0.205 RESID 14 (V): N 121.785 121.785 115.317 6.468 RESID 14 (V): HA 3.741 3.741 4.322 -0.581 RESID 14 (V): CA 66.155 66.155 64.608 1.547 RESID 14 (V): CB 31.357 31.357 31.559 -0.202 RESID 14 (V): H 8.408 8.408 7.498 0.910 RESID 15 (Q): N 120.193 120.193 119.112 1.081 RESID 15 (Q): HA 4.058 4.058 4.193 -0.135 RESID 15 (Q): CA 58.467 58.467 57.742 0.725 RESID 15 (Q): CB 28.006 28.006 28.599 -0.593 RESID 15 (Q): H 8.597 8.597 7.615 0.982 RESID 16 (K): N 117.100 117.100 117.773 -0.673 RESID 16 (K): HA 4.358 4.358 4.338 0.020 RESID 16 (K): CA 55.965 55.965 56.104 -0.139 RESID 16 (K): CB 32.208 32.208 32.426 -0.218 RESID 16 (K): H 7.578 7.578 7.446 0.132 RESID 17 (G): N 107.064 107.064 107.694 -0.630 RESID 17 (G): CA 45.276 45.276 44.862 0.414 RESID 17 (G): H 7.908 7.908 7.591 0.317 RESID 18 (D): N 121.345 121.345 123.106 -1.761 RESID 18 (D): HA 4.738 4.738 4.907 -0.169 RESID 18 (D): CA 52.973 52.973 52.905 0.068 RESID 18 (D): CB 40.799 40.799 39.845 0.954 RESID 18 (D): H 8.141 8.141 7.888 0.253 RESID 19 (Q): N 125.111 125.111 125.803 -0.692 RESID 19 (Q): HA 4.131 4.131 4.043 0.088 RESID 19 (Q): CA 58.628 58.628 58.558 0.070 RESID 19 (Q): CB 28.362 28.362 28.938 -0.576 RESID 19 (Q): H 8.442 8.442 8.113 0.329 RESID 20 (K): N 119.275 119.275 117.630 1.645 RESID 20 (K): HA 4.119 4.119 4.124 -0.005 RESID 20 (K): CA 58.550 58.550 58.597 -0.047 RESID 20 (K): CB 31.343 31.343 31.718 -0.375 RESID 20 (K): H 8.327 8.327 8.313 0.014 RESID 21 (A): N 121.620 121.620 120.838 0.782 RESID 21 (A): HA 3.993 3.993 4.276 -0.283 RESID 21 (A): CA 54.323 54.323 53.967 0.356 RESID 21 (A): CB 18.569 18.569 18.361 0.208 RESID 21 (A): H 7.494 7.494 7.852 -0.358 RESID 22 (F): N 117.609 117.609 120.200 -2.591 RESID 22 (F): HA 4.038 4.038 4.201 -0.163 RESID 22 (F): CA 61.597 61.597 60.703 0.894 RESID 22 (F): CB 38.194 38.194 39.716 -1.522 RESID 22 (F): H 7.762 7.762 7.909 -0.147 RESID 23 (N): N 115.810 115.810 118.912 -3.102 RESID 23 (N): HA 4.170 4.170 4.223 -0.053 RESID 23 (N): CA 56.208 56.208 56.568 -0.360 RESID 23 (N): CB 37.887 37.887 38.392 -0.505 RESID 23 (N): H 7.737 7.737 7.865 -0.128 RESID 24 (L): N 117.795 117.795 118.570 -0.775 RESID 24 (L): HA 4.010 4.010 4.115 -0.105 RESID 24 (L): CA 57.733 57.733 56.754 0.979 RESID 24 (L): CB 41.369 41.369 41.895 -0.526 RESID 24 (L): H 7.385 7.385 7.433 -0.048 RESID 25 (L): N 120.574 120.574 120.591 -0.017 RESID 25 (L): HA 3.961 3.961 4.273 -0.312 RESID 25 (L): CA 57.770 57.770 57.689 0.081 RESID 25 (L): CB 41.646 41.646 42.158 -0.512 RESID 25 (L): H 7.115 7.115 7.263 -0.148 RESID 26 (V): N 119.626 119.626 116.461 3.165 RESID 26 (V): HA 2.843 2.843 3.371 -0.528 RESID 26 (V): CA 65.743 65.743 65.336 0.407 RESID 26 (V): CB 30.577 30.577 29.736 0.841 RESID 26 (V): H 7.513 7.513 7.934 -0.421 RESID 27 (V): N 117.230 117.230 114.715 2.515 RESID 27 (V): HA 3.554 3.554 3.639 -0.085 RESID 27 (V): CA 65.759 65.759 65.278 0.481 RESID 27 (V): CB 31.638 31.638 30.974 0.664 RESID 27 (V): H 7.822 7.822 7.164 0.658 RESID 28 (R): N 118.438 118.438 119.108 -0.670 RESID 28 (R): HA 3.898 3.898 4.075 -0.177 RESID 28 (R): CA 58.939 58.939 58.869 0.070 RESID 28 (R): CB 30.990 30.990 30.290 0.700 RESID 28 (R): H 7.547 7.547 7.527 0.020 RESID 29 (Y): N 112.829 112.829 116.146 -3.317 RESID 29 (Y): HA 4.844 4.844 4.785 0.059 RESID 29 (Y): CA 60.998 60.998 59.435 1.563 RESID 29 (Y): CB 40.847 40.847 38.354 2.493 RESID 29 (Y): H 7.791 7.791 7.405 0.386 RESID 30 (Q): N 123.084 123.084 121.524 1.560 RESID 30 (Q): HA 4.152 4.152 4.319 -0.167 RESID 30 (Q): CA 61.284 61.284 59.557 1.727 RESID 30 (Q): CB 26.877 26.877 28.346 -1.469 RESID 30 (Q): H 9.056 9.056 8.303 0.753 RESID 31 (H): N 122.297 122.297 117.183 5.114 RESID 31 (H): HA 4.476 4.476 4.520 -0.044 RESID 31 (H): CA 59.280 59.280 58.817 0.463 RESID 31 (H): CB 29.558 29.558 29.927 -0.369 RESID 31 (H): H 8.486 8.486 8.186 0.300 RESID 32 (K): N 122.300 122.300 120.179 2.121 RESID 32 (K): HA 4.081 4.081 4.110 -0.029 RESID 32 (K): CA 58.919 58.919 59.458 -0.539 RESID 32 (K): CB 32.569 32.569 32.875 -0.306 RESID 32 (K): H 7.801 7.801 8.054 -0.253 RESID 33 (V): N 119.668 119.668 114.577 5.091 RESID 33 (V): HA 3.480 3.480 3.964 -0.484 RESID 33 (V): CA 66.912 66.912 64.996 1.916 RESID 33 (V): CB 31.020 31.020 31.752 -0.732 RESID 33 (V): H 8.773 8.773 8.694 0.079 RESID 34 (A): N 122.504 122.504 122.614 -0.110 RESID 34 (A): HA 3.766 3.766 3.995 -0.229 RESID 34 (A): CA 55.657 55.657 54.836 0.821 RESID 34 (A): CB 17.538 17.538 18.004 -0.466 RESID 34 (A): H 8.489 8.489 7.859 0.630 RESID 35 (S): N 113.320 113.320 114.668 -1.348 RESID 35 (S): HA 4.071 4.071 4.288 -0.217 RESID 35 (S): CA 61.635 61.635 61.146 0.489 RESID 35 (S): CB 62.638 62.638 63.017 -0.379 RESID 35 (S): H 7.903 7.903 7.627 0.276 RESID 36 (L): N 122.623 122.623 118.374 4.249 RESID 36 (L): HA 4.080 4.080 4.330 -0.250 RESID 36 (L): CA 57.752 57.752 57.504 0.248 RESID 36 (L): CB 42.334 42.334 41.715 0.619 RESID 36 (L): H 7.518 7.518 7.434 0.084 RESID 37 (V): N 113.939 113.939 118.505 -4.566 RESID 37 (V): HA 3.751 3.751 4.191 -0.440 RESID 37 (V): CA 65.776 65.776 64.192 1.583 RESID 37 (V): CB 31.320 31.320 31.665 -0.345 RESID 37 (V): H 8.596 8.596 7.943 0.653 RESID 38 (S): N 116.049 116.049 114.978 1.071 RESID 38 (S): HA 4.265 4.265 4.368 -0.103 RESID 38 (S): CA 60.714 60.714 61.060 -0.346 RESID 38 (S): CB 63.063 63.063 63.036 0.027 RESID 38 (S): H 8.179 8.179 7.744 0.435 RESID 39 (R): N 118.931 118.931 117.941 0.990 RESID 39 (R): HA 4.022 4.022 4.187 -0.165 RESID 39 (R): CA 57.401 57.401 57.353 0.048 RESID 39 (R): CB 29.566 29.566 29.745 -0.179 RESID 39 (R): H 7.292 7.292 7.557 -0.265 RESID 40 (Y): N 114.038 114.038 117.853 -3.815 RESID 40 (Y): HA 4.502 4.502 4.632 -0.130 RESID 40 (Y): CA 58.976 58.976 59.135 -0.159 RESID 40 (Y): CB 42.285 42.285 40.785 1.500 RESID 40 (Y): H 7.809 7.809 7.888 -0.079 RESID 41 (V): N 112.714 112.714 112.790 -0.076 RESID 41 (V): HA 4.907 4.907 4.669 0.238 RESID 41 (V): CA 57.713 57.713 58.202 -0.489 RESID 41 (V): CB 32.855 32.855 33.458 -0.603 RESID 41 (V): H 7.353 7.353 7.746 -0.393 RESID 42 (P): HA 4.421 4.421 4.716 -0.295 RESID 42 (P): CA 62.479 62.479 62.564 -0.085 RESID 42 (P): CB 32.542 32.542 32.700 -0.158 RESID 43 (S): N 116.960 116.960 114.532 2.428 RESID 43 (S): HA 4.021 4.021 4.216 -0.195 RESID 43 (S): CA 61.940 61.940 60.114 1.826 RESID 43 (S): CB 58.147 58.147 62.822 -4.675 RESID 43 (S): H 8.647 8.647 8.478 0.169 RESID 44 (G): N 107.725 107.725 108.782 -1.057 RESID 44 (G): CA 46.165 46.165 45.650 0.515 RESID 44 (G): H 8.839 8.839 8.158 0.681 RESID 45 (D): N 117.523 117.523 119.879 -2.356 RESID 45 (D): HA 4.881 4.881 4.736 0.145 RESID 45 (D): CA 54.731 54.731 54.242 0.489 RESID 45 (D): CB 42.329 42.329 42.910 -0.581 RESID 45 (D): H 7.763 7.763 7.778 -0.015 RESID 46 (V): N 119.354 119.354 121.596 -2.242 RESID 46 (V): HA 3.251 3.251 3.875 -0.624 RESID 46 (V): CA 68.653 68.653 66.565 2.088 RESID 46 (V): CB 29.555 29.555 30.892 -1.337 RESID 46 (V): H 7.184 7.184 7.648 -0.464 RESID 47 (P): HA 4.134 4.134 4.278 -0.144 RESID 47 (P): CA 66.325 66.325 65.685 0.640 RESID 47 (P): CB 30.646 30.646 31.258 -0.612 RESID 48 (D): N 116.915 116.915 118.405 -1.490 RESID 48 (D): HA 4.406 4.406 4.487 -0.081 RESID 48 (D): CA 57.138 57.138 56.405 0.733 RESID 48 (D): CB 40.514 40.514 40.894 -0.380 RESID 48 (D): H 7.504 7.504 7.662 -0.158 RESID 49 (V): N 121.927 121.927 120.179 1.748 RESID 49 (V): HA 3.343 3.343 3.652 -0.309 RESID 49 (V): CA 66.090 66.090 66.185 -0.095 RESID 49 (V): CB 30.616 30.616 31.642 -1.026 RESID 49 (V): H 7.759 7.759 7.231 0.528 RESID 50 (V): N 120.541 120.541 119.890 0.651 RESID 50 (V): HA 3.230 3.230 3.335 -0.105 RESID 50 (V): CA 67.236 67.236 66.427 0.810 RESID 50 (V): CB 31.468 31.468 31.413 0.055 RESID 50 (V): H 8.706 8.706 7.986 0.720 RESID 51 (Q): N 116.338 116.338 119.445 -3.107 RESID 51 (Q): HA 4.228 4.228 4.093 0.135 RESID 51 (Q): CA 59.226 59.226 59.182 0.044 RESID 51 (Q): CB 28.364 28.364 28.594 -0.230 RESID 51 (Q): H 7.753 7.753 7.511 0.242 RESID 52 (E): N 119.610 119.610 120.077 -0.467 RESID 52 (E): HA 4.093 4.093 4.090 0.003 RESID 52 (E): CA 59.077 59.077 59.044 0.033 RESID 52 (E): CB 28.924 28.924 29.581 -0.657 RESID 52 (E): H 7.980 7.980 8.122 -0.142 RESID 53 (A): N 121.821 121.821 121.126 0.695 RESID 53 (A): HA 3.914 3.914 4.111 -0.197 RESID 53 (A): CA 55.080 55.080 54.786 0.294 RESID 53 (A): CB 16.773 16.773 18.221 -1.448 RESID 53 (A): H 8.710 8.710 7.687 1.023 RESID 54 (F): N 114.149 114.149 117.540 -3.391 RESID 54 (F): HA 4.449 4.449 4.679 -0.230 RESID 54 (F): CA 63.361 63.361 59.144 4.217 RESID 54 (F): CB 38.747 38.747 39.001 -0.254 RESID 54 (F): H 8.039 8.039 7.256 0.783 RESID 55 (I): N 122.502 122.502 120.619 1.883 RESID 55 (I): HA 3.956 3.956 3.804 0.152 RESID 55 (I): CA 64.891 64.891 65.568 -0.677 RESID 55 (I): CB 37.487 37.487 37.939 -0.452 RESID 55 (I): H 8.213 8.213 8.407 -0.194 RESID 56 (K): N 120.433 120.433 120.177 0.256 RESID 56 (K): HA 3.879 3.879 4.152 -0.273 RESID 56 (K): CA 59.203 59.203 59.132 0.071 RESID 56 (K): CB 31.382 31.382 32.603 -1.221 RESID 56 (K): H 8.500 8.500 8.316 0.184 RESID 57 (A): N 121.318 121.318 122.501 -1.183 RESID 57 (A): HA 4.023 4.023 4.173 -0.150 RESID 57 (A): CA 54.768 54.768 55.092 -0.323 RESID 57 (A): CB 17.986 17.986 18.620 -0.635 RESID 57 (A): H 8.542 8.542 7.839 0.703 RESID 58 (Y): N 117.483 117.483 119.380 -1.897 RESID 58 (Y): HA 3.629 3.629 3.767 -0.138 RESID 58 (Y): CA 61.601 61.601 61.316 0.285 RESID 58 (Y): CB 37.707 37.707 38.115 -0.408 RESID 58 (Y): H 8.447 8.447 7.900 0.547 RESID 59 (R): N 116.176 116.176 118.558 -2.382 RESID 59 (R): HA 3.896 3.896 3.978 -0.082 RESID 59 (R): CA 58.265 58.265 58.504 -0.239 RESID 59 (R): CB 30.045 30.045 30.151 -0.106 RESID 59 (R): H 8.128 8.128 7.711 0.417 RESID 60 (A): N 119.750 119.750 120.076 -0.326 RESID 60 (A): HA 4.773 4.773 4.435 0.338 RESID 60 (A): CA 51.517 51.517 52.995 -1.478 RESID 60 (A): CB 19.135 19.135 19.216 -0.081 RESID 60 (A): H 7.881 7.881 7.550 0.331 RESID 61 (L): N 124.006 124.006 121.036 2.970 RESID 61 (L): HA 4.100 4.100 4.033 0.067 RESID 61 (L): CA 58.031 58.031 57.028 1.003 RESID 61 (L): CB 42.026 42.026 42.068 -0.042 RESID 61 (L): H 7.582 7.582 8.078 -0.496 RESID 62 (D): N 117.570 117.570 119.311 -1.741 RESID 62 (D): HA 4.326 4.326 4.419 -0.093 RESID 62 (D): CA 56.466 56.466 56.071 0.395 RESID 62 (D): CB 39.677 39.677 40.661 -0.984 RESID 62 (D): H 8.503 8.503 8.096 0.407 RESID 63 (S): N 112.949 112.949 114.087 -1.138 RESID 63 (S): HA 4.451 4.451 4.468 -0.017 RESID 63 (S): CA 58.356 58.356 57.272 1.084 RESID 63 (S): CB 64.568 64.568 64.608 -0.040 RESID 63 (S): H 8.295 8.295 7.461 0.834 RESID 64 (F): N 124.863 124.863 123.164 1.699 RESID 64 (F): HA 4.171 4.171 4.263 -0.092 RESID 64 (F): CA 57.702 57.702 58.795 -1.093 RESID 64 (F): CB 37.881 37.881 39.688 -1.807 RESID 64 (F): H 7.564 7.564 7.445 0.119 RESID 65 (R): N 127.111 127.111 124.887 2.224 RESID 65 (R): HA 4.195 4.195 4.216 -0.021 RESID 65 (R): CA 54.515 54.515 55.261 -0.746 RESID 65 (R): CB 30.465 30.465 31.071 -0.606 RESID 65 (R): H 8.242 8.242 7.762 0.480 RESID 66 (G): N 104.341 104.341 107.106 -2.765 RESID 66 (G): CA 46.157 46.157 44.990 1.167 RESID 66 (G): H 5.936 5.936 6.195 -0.259 RESID 67 (D): N 117.451 117.451 119.175 -1.724 RESID 67 (D): HA 4.370 4.370 4.422 -0.052 RESID 67 (D): CA 53.900 53.900 54.871 -0.971 RESID 67 (D): CB 39.634 39.634 40.839 -1.205 RESID 67 (D): H 8.128 8.128 8.076 0.052 RESID 68 (S): N 112.731 112.731 110.968 1.763 RESID 68 (S): HA 4.545 4.545 4.552 -0.007 RESID 68 (S): CA 56.581 56.581 56.267 0.314 RESID 68 (S): CB 66.045 66.045 65.940 0.105 RESID 68 (S): H 7.584 7.584 7.413 0.171 RESID 69 (A): N 122.244 122.244 122.936 -0.692 RESID 69 (A): HA 4.420 4.420 4.396 0.024 RESID 69 (A): CA 52.389 52.389 51.752 0.638 RESID 69 (A): CB 18.257 18.257 19.418 -1.161 RESID 69 (A): H 8.469 8.469 8.388 0.081 RESID 70 (F): N 125.361 125.361 124.414 0.947 RESID 70 (F): HA 3.899 3.899 3.924 -0.025 RESID 70 (F): CA 61.855 61.855 61.439 0.416 RESID 70 (F): CB 38.164 38.164 39.551 -1.387 RESID 70 (F): H 9.250 9.250 9.262 -0.012 RESID 71 (Y): N 114.896 114.896 115.708 -0.812 RESID 71 (Y): HA 3.247 3.247 3.708 -0.461 RESID 71 (Y): CA 60.095 60.095 60.479 -0.384 RESID 71 (Y): CB 35.773 35.773 36.616 -0.843 RESID 71 (Y): H 8.315 8.315 8.454 -0.139 RESID 72 (T): N 115.281 115.281 116.836 -1.555 RESID 72 (T): HA 3.477 3.477 3.669 -0.192 RESID 72 (T): CA 65.532 65.532 65.250 0.282 RESID 72 (T): CB 68.433 68.433 68.077 0.356 RESID 72 (T): H 5.906 5.906 6.674 -0.768 RESID 73 (W): N 123.677 123.677 122.828 0.849 RESID 73 (W): HA 3.905 3.905 4.283 -0.378 RESID 73 (W): CA 61.371 61.371 60.692 0.679 RESID 73 (W): CB 28.997 28.997 29.609 -0.612 RESID 73 (W): H 7.083 7.083 7.734 -0.651 RESID 74 (L): N 120.351 120.351 120.325 0.026 RESID 74 (L): HA 3.217 3.217 3.754 -0.537 RESID 74 (L): CA 56.839 56.839 56.236 0.603 RESID 74 (L): CB 41.119 41.119 41.404 -0.284 RESID 74 (L): H 8.175 8.175 7.623 0.552 RESID 75 (Y): N 118.772 118.772 117.067 1.705 RESID 75 (Y): HA 3.886 3.886 4.141 -0.255 RESID 75 (Y): CA 58.091 58.091 58.605 -0.514 RESID 75 (Y): CB 36.073 36.073 37.383 -1.310 RESID 75 (Y): H 8.632 8.632 7.954 0.678 RESID 76 (R): N 118.716 118.716 116.924 1.792 RESID 76 (R): HA 3.811 3.811 4.110 -0.299 RESID 76 (R): CA 59.508 59.508 56.991 2.517 RESID 76 (R): CB 27.174 27.174 29.405 -2.231 RESID 76 (R): H 7.322 7.322 7.492 -0.170 RESID 77 (I): N 119.825 119.825 119.996 -0.171 RESID 77 (I): HA 3.410 3.410 3.694 -0.284 RESID 77 (I): CA 64.284 64.284 62.594 1.690 RESID 77 (I): CB 37.244 37.244 36.281 0.963 RESID 77 (I): H 6.962 6.962 7.325 -0.363 RESID 78 (A): N 125.399 125.399 122.414 2.985 RESID 78 (A): HA 3.606 3.606 4.042 -0.436 RESID 78 (A): CA 55.641 55.641 54.804 0.837 RESID 78 (A): CB 18.236 18.236 18.505 -0.269 RESID 78 (A): H 8.718 8.718 7.495 1.223 RESID 79 (V): N 117.922 117.922 117.744 0.178 RESID 79 (V): HA 3.068 3.068 3.499 -0.431 RESID 79 (V): CA 67.057 67.057 64.135 2.922 RESID 79 (V): CB 31.370 31.370 31.423 -0.053 RESID 79 (V): H 8.312 8.312 7.493 0.819 RESID 80 (N): N 117.896 117.896 118.158 -0.262 RESID 80 (N): HA 4.170 4.170 4.497 -0.327 RESID 80 (N): CA 56.242 56.242 55.816 0.426 RESID 80 (N): CB 37.888 37.888 38.167 -0.279 RESID 80 (N): H 7.845 7.845 7.742 0.103 RESID 81 (T): N 116.982 116.982 116.782 0.200 RESID 81 (T): HA 3.769 3.769 4.107 -0.338 RESID 81 (T): CA 66.887 66.887 66.017 0.870 RESID 81 (T): CB 68.135 68.135 68.785 -0.650 RESID 81 (T): H 8.199 8.199 7.465 0.734 RESID 82 (A): N 124.705 124.705 123.820 0.885 RESID 82 (A): HA 3.800 3.800 4.046 -0.246 RESID 82 (A): CA 55.079 55.079 54.819 0.260 RESID 82 (A): CB 18.012 18.012 18.187 -0.175 RESID 82 (A): H 8.104 8.104 7.532 0.572 RESID 83 (K): N 115.777 115.777 116.739 -0.962 RESID 83 (K): HA 4.165 4.165 4.078 0.087 RESID 83 (K): CA 56.256 56.256 59.262 -3.006 RESID 83 (K): CB 31.906 31.906 32.463 -0.557 RESID 83 (K): H 8.257 8.257 7.707 0.550 RESID 84 (N): N 116.514 116.514 117.355 -0.841 RESID 84 (N): HA 4.494 4.494 4.579 -0.085 RESID 84 (N): CA 55.013 55.013 54.818 0.195 RESID 84 (N): CB 38.672 38.672 38.803 -0.131 RESID 84 (N): H 7.770 7.770 7.676 0.094 RESID 85 (Y): N 122.857 122.857 120.880 1.977 RESID 85 (Y): HA 4.154 4.154 4.309 -0.155 RESID 85 (Y): CA 61.126 61.126 61.618 -0.492 RESID 85 (Y): CB 38.175 38.175 38.999 -0.825 RESID 85 (Y): H 7.895 7.895 7.758 0.137 RESID 86 (L): N 119.289 119.289 118.088 1.201 RESID 86 (L): HA 4.014 4.014 4.146 -0.132 RESID 86 (L): CA 57.177 57.177 57.025 0.152 RESID 86 (L): CB 41.702 41.702 42.041 -0.339 RESID 86 (L): H 7.790 7.790 7.741 0.049 RESID 87 (V): N 118.882 118.882 119.224 -0.342 RESID 87 (V): HA 3.789 3.789 3.817 -0.028 RESID 87 (V): CA 64.856 64.856 64.275 0.581 RESID 87 (V): CB 31.934 31.934 31.945 -0.011 RESID 87 (V): H 7.680 7.680 7.464 0.216 RESID 88 (A): N 123.754 123.754 121.254 2.500 RESID 88 (A): HA 4.085 4.085 4.039 0.046 RESID 88 (A): CA 53.879 53.879 54.428 -0.549 RESID 88 (A): CB 18.287 18.287 18.622 -0.335 RESID 88 (A): H 7.972 7.972 7.285 0.687 RESID 89 (Q): N 116.479 116.479 115.004 1.475 RESID 89 (Q): HA 4.042 4.042 4.355 -0.313 RESID 89 (Q): CA 56.515 56.515 56.220 0.295 RESID 89 (Q): CB 29.054 29.054 29.438 -0.384 RESID 89 (Q): H 7.946 7.946 7.456 0.490 RESID 90 (G): N 107.603 107.603 106.668 0.935 RESID 90 (G): CA 45.563 45.563 45.082 0.481 RESID 90 (G): H 7.999 7.999 7.479 0.520 RESID 91 (R): N 119.511 119.511 119.233 0.278 RESID 91 (R): HA 4.278 4.278 4.582 -0.304 RESID 91 (R): CA 55.967 55.967 54.539 1.428 RESID 91 (R): CB 31.151 31.151 32.635 -1.484 RESID 91 (R): H 7.837 7.837 7.439 0.398 RESID 92 (R): N 120.571 120.571 119.962 0.609 RESID 92 (R): HA 4.229 4.229 4.582 -0.353 RESID 92 (R): CA 56.322 56.322 54.986 1.336 RESID 92 (R): CB 30.481 30.481 32.300 -1.819 RESID 92 (R): H 8.035 8.035 8.288 -0.253 RESID 93 (L): N 122.014 122.014 119.177 2.837 RESID 93 (L): HA 4.219 4.219 4.075 0.144 RESID 93 (L): CA 56.360 56.360 54.854 1.506 RESID 93 (L): CB 42.290 42.290 40.509 1.781 RESID 93 (L): H 8.136 8.136 8.528 -0.392 RESID 94 (E): N 120.835 120.835 117.565 3.270 RESID 94 (E): HA 4.238 4.238 4.446 -0.208 RESID 94 (E): CA 56.275 56.275 55.448 0.827 RESID 94 (E): CB 29.198 29.198 31.317 -2.119 RESID 94 (E): H 8.212 8.212 7.613 0.599 RESID 95 (L): N 122.207 122.207 121.297 0.910 RESID 95 (L): HA 4.289 4.289 4.125 0.164 RESID 95 (L): CA 55.350 55.350 55.842 -0.492 RESID 95 (L): CB 42.072 42.072 41.717 0.355 RESID 95 (L): H 8.055 8.055 8.520 -0.465 RESID 96 (V): N 121.465 121.465 114.964 6.501 RESID 96 (V): HA 4.287 4.287 4.775 -0.488 RESID 96 (V): CA 55.222 55.222 58.789 -3.567 RESID 96 (V): CB 32.434 32.434 33.452 -1.018 RESID 96 (V): H 7.862 7.862 7.663 0.199 RESID 97 (P): HA 4.350 4.350 4.596 -0.246 RESID 97 (P): CA 63.059 63.059 62.834 0.225 RESID 97 (P): CB 31.840 31.840 32.315 -0.474 RESID 98 (R): N 121.912 121.912 120.832 1.080 RESID 98 (R): CA 59.001 59.001 54.891 4.110 RESID 98 (R): CB 33.200 33.200 31.857 1.343 RESID 98 (R): H 8.432 8.432 8.284 0.148 RESID 99 (G): N 109.968 109.968 109.547 0.421 RESID 99 (G): CA 47.700 47.700 45.679 2.021 RESID 99 (G): H 8.430 8.430 8.857 -0.427 RESID 100 (S): N 115.520 115.520 113.313 2.207 RESID 100 (S): CA 60.831 60.831 57.478 3.353 RESID 100 (S): CB 66.378 66.378 63.510 2.868 RESID 100 (S): H 8.115 8.115 8.083 0.032 RESID 101 (H): N 121.084 121.084 120.104 0.980 RESID 101 (H): CA 64.846 64.846 55.543 9.303 RESID 101 (H): CB 35.097 35.097 31.637 3.460 RESID 101 (H): H 8.090 8.090 7.493 0.597 RESID 102 (H): N 123.773 123.773 117.030 6.743 RESID 102 (H): CA 58.566 58.566 56.197 2.369 RESID 102 (H): CB 32.746 32.746 30.887 1.859 RESID 102 (H): H 8.332 8.332 8.829 -0.497 RESID 103 (H): N 120.819 120.819 117.618 3.201 RESID 103 (H): CA 58.566 58.566 55.565 3.001 RESID 103 (H): CB 32.746 32.746 31.021 1.725 RESID 103 (H): H 8.234 8.234 7.817 0.417 RESID 104 (H): N 125.271 125.271 116.542 8.729 RESID 104 (H): CA 59.771 59.771 56.643 3.128 RESID 104 (H): CB 32.682 32.682 29.349 3.333 RESID 104 (H): H 8.032 8.032 7.633 0.399 N HA C CA CB H RESID 5 (L): 2.553 -0.067 ----- -1.082 -0.949 -0.018 RESID 6 (T): 0.266 -0.294 ----- 0.204 -1.583 0.191 RESID 7 (D): -0.938 -0.034 ----- 0.263 -0.907 -0.079 RESID 8 (Q): -2.834 -0.320 ----- 0.960 -0.363 0.033 RESID 9 (V): 0.920 -0.246 ----- 1.863 -0.489 -0.128 RESID 10 (L): -1.679 -0.209 ----- -0.213 -0.274 -0.527 RESID 11 (V): 0.903 0.242 ----- -6.566 -0.113 1.142 RESID 12 (E): -1.388 -0.013 ----- 0.517 -0.514 0.385 RESID 13 (R): -2.304 -0.110 ----- 0.411 -2.873 -0.205 RESID 14 (V): 6.468 -0.581 ----- 1.547 -0.202 0.910 RESID 15 (Q): 1.081 -0.135 ----- 0.725 -0.593 0.982 RESID 16 (K): -0.673 0.020 ----- -0.139 -0.218 0.132 RESID 17 (G): -0.630 ----- ----- 0.414 ----- 0.317 RESID 18 (D): -1.761 -0.169 ----- 0.068 0.954 0.253 RESID 19 (Q): -0.692 0.088 ----- 0.070 -0.576 0.329 RESID 20 (K): 1.645 -0.005 ----- -0.047 -0.375 0.014 RESID 21 (A): 0.782 -0.283 ----- 0.356 0.208 -0.358 RESID 22 (F): -2.591 -0.163 ----- 0.894 -1.522 -0.147 RESID 23 (N): -3.102 -0.053 ----- -0.360 -0.505 -0.128 RESID 24 (L): -0.775 -0.105 ----- 0.979 -0.526 -0.048 RESID 25 (L): -0.017 -0.312 ----- 0.081 -0.512 -0.148 RESID 26 (V): 3.165 -0.528 ----- 0.407 0.841 -0.421 RESID 27 (V): 2.515 -0.085 ----- 0.481 0.664 0.658 RESID 28 (R): -0.670 -0.177 ----- 0.070 0.700 0.020 RESID 29 (Y): -3.317 0.059 ----- 1.563 2.493 0.386 RESID 30 (Q): 1.560 -0.167 ----- 1.727 -1.469 0.753 RESID 31 (H): 5.114 -0.044 ----- 0.463 -0.369 0.300 RESID 32 (K): 2.121 -0.029 ----- -0.539 -0.306 -0.253 RESID 33 (V): 5.091 -0.484 ----- 1.916 -0.732 0.079 RESID 34 (A): -0.110 -0.229 ----- 0.821 -0.466 0.630 RESID 35 (S): -1.348 -0.217 ----- 0.489 -0.379 0.276 RESID 36 (L): 4.249 -0.250 ----- 0.248 0.619 0.084 RESID 37 (V): -4.566 -0.440 ----- 1.583 -0.345 0.653 RESID 38 (S): 1.071 -0.103 ----- -0.346 0.027 0.435 RESID 39 (R): 0.990 -0.165 ----- 0.048 -0.179 -0.265 RESID 40 (Y): -3.815 -0.130 ----- -0.159 1.500 -0.079 RESID 41 (V): -0.076 0.238 ----- -0.489 -0.603 -0.393 RESID 42 (P): ----- -0.295 ----- -0.085 -0.158 ----- RESID 43 (S): 2.428 -0.195 ----- 1.826 -4.675 0.169 RESID 44 (G): -1.057 ----- ----- 0.515 ----- 0.681 RESID 45 (D): -2.356 0.145 ----- 0.489 -0.581 -0.015 RESID 46 (V): -2.242 -0.624 ----- 2.088 -1.337 -0.464 RESID 47 (P): ----- -0.144 ----- 0.640 -0.612 ----- RESID 48 (D): -1.490 -0.081 ----- 0.733 -0.380 -0.158 RESID 49 (V): 1.748 -0.309 ----- -0.095 -1.026 0.528 RESID 50 (V): 0.651 -0.105 ----- 0.810 0.055 0.720 RESID 51 (Q): -3.107 0.135 ----- 0.044 -0.230 0.242 RESID 52 (E): -0.467 0.003 ----- 0.033 -0.657 -0.142 RESID 53 (A): 0.695 -0.197 ----- 0.294 -1.448 1.023 RESID 54 (F): -3.391 -0.230 ----- 4.217 -0.254 0.783 RESID 55 (I): 1.883 0.152 ----- -0.677 -0.452 -0.194 RESID 56 (K): 0.256 -0.273 ----- 0.071 -1.221 0.184 RESID 57 (A): -1.183 -0.150 ----- -0.323 -0.635 0.703 RESID 58 (Y): -1.897 -0.138 ----- 0.285 -0.408 0.547 RESID 59 (R): -2.382 -0.082 ----- -0.239 -0.106 0.417 RESID 60 (A): -0.326 0.338 ----- -1.478 -0.081 0.331 RESID 61 (L): 2.970 0.067 ----- 1.003 -0.042 -0.496 RESID 62 (D): -1.741 -0.093 ----- 0.395 -0.984 0.407 RESID 63 (S): -1.138 -0.017 ----- 1.084 -0.040 0.834 RESID 64 (F): 1.699 -0.092 ----- -1.093 -1.807 0.119 RESID 65 (R): 2.224 -0.021 ----- -0.746 -0.606 0.480 RESID 66 (G): -2.765 ----- ----- 1.167 ----- -0.259 RESID 67 (D): -1.724 -0.052 ----- -0.971 -1.205 0.052 RESID 68 (S): 1.763 -0.007 ----- 0.314 0.105 0.171 RESID 69 (A): -0.692 0.024 ----- 0.638 -1.161 0.081 RESID 70 (F): 0.947 -0.025 ----- 0.416 -1.387 -0.012 RESID 71 (Y): -0.812 -0.461 ----- -0.384 -0.843 -0.139 RESID 72 (T): -1.555 -0.192 ----- 0.282 0.356 -0.768 RESID 73 (W): 0.849 -0.378 ----- 0.679 -0.612 -0.651 RESID 74 (L): 0.026 -0.537 ----- 0.603 -0.284 0.552 RESID 75 (Y): 1.705 -0.255 ----- -0.514 -1.310 0.678 RESID 76 (R): 1.792 -0.299 ----- 2.517 -2.231 -0.170 RESID 77 (I): -0.171 -0.284 ----- 1.690 0.963 -0.363 RESID 78 (A): 2.985 -0.436 ----- 0.837 -0.269 1.223 RESID 79 (V): 0.178 -0.431 ----- 2.922 -0.053 0.819 RESID 80 (N): -0.262 -0.327 ----- 0.426 -0.279 0.103 RESID 81 (T): 0.200 -0.338 ----- 0.870 -0.650 0.734 RESID 82 (A): 0.885 -0.246 ----- 0.260 -0.175 0.572 RESID 83 (K): -0.962 0.087 ----- -3.006 -0.557 0.550 RESID 84 (N): -0.841 -0.085 ----- 0.195 -0.131 0.094 RESID 85 (Y): 1.977 -0.155 ----- -0.492 -0.825 0.137 RESID 86 (L): 1.201 -0.132 ----- 0.152 -0.339 0.049 RESID 87 (V): -0.342 -0.028 ----- 0.581 -0.011 0.216 RESID 88 (A): 2.500 0.046 ----- -0.549 -0.335 0.687 RESID 89 (Q): 1.475 -0.313 ----- 0.295 -0.384 0.490 RESID 90 (G): 0.935 ----- ----- 0.481 ----- 0.520 RESID 91 (R): 0.278 -0.304 ----- 1.428 -1.484 0.398 RESID 92 (R): 0.609 -0.353 ----- 1.336 -1.819 -0.253 RESID 93 (L): 2.837 0.144 ----- 1.506 1.781 -0.392 RESID 94 (E): 3.270 -0.208 ----- 0.827 -2.119 0.599 RESID 95 (L): 0.910 0.164 ----- -0.492 0.355 -0.465 RESID 96 (V): 6.501 -0.488 ----- -3.567 -1.018 0.199 RESID 97 (P): ----- -0.246 ----- 0.225 -0.474 ----- RESID 98 (R): 1.080 ----- ----- 4.110 1.343 0.148 RESID 99 (G): 0.421 ----- ----- 2.021 ----- -0.427 RESID 100 (S): 2.207 ----- ----- 3.353 2.868 0.032 RESID 101 (H): 0.980 ----- ----- 9.303 3.460 0.597 RESID 102 (H): 6.743 ----- ----- 2.369 1.859 -0.497 RESID 103 (H): 3.201 ----- ----- 3.001 1.725 0.417 RESID 104 (H): 8.729 ----- ----- 3.128 3.333 0.399 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 98 Average Difference: -0.540 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 98 Average Difference: 0.129 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.723 ppm Count: 101 Average Difference: -0.563 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 96 Average Difference: 0.281 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 98 Average Difference: -0.194 +/- 0.428 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 114.623 7.213 RESID 4 (Q): HA 4.292 4.292 3.951 0.341 RESID 4 (Q): CA 56.432 56.432 57.244 -0.812 RESID 4 (Q): CB 30.169 30.169 27.956 2.213 RESID 4 (Q): H 8.497 8.497 8.305 0.192 RESID 5 (L): N 124.114 124.114 119.120 4.994 RESID 5 (L): HA 4.534 4.534 4.873 -0.339 RESID 5 (L): CA 53.594 53.594 53.835 -0.241 RESID 5 (L): CB 41.733 41.733 44.940 -3.207 RESID 5 (L): H 8.542 8.542 8.184 0.358 RESID 6 (T): N 114.474 114.474 113.746 0.728 RESID 6 (T): HA 4.322 4.322 4.770 -0.448 RESID 6 (T): CA 60.949 60.949 60.610 0.339 RESID 6 (T): CB 70.373 70.373 71.921 -1.548 RESID 6 (T): H 7.954 7.954 8.143 -0.189 RESID 7 (D): N 120.521 120.521 121.427 -0.906 RESID 7 (D): HA 4.082 4.082 4.078 0.004 RESID 7 (D): CA 57.440 57.440 57.331 0.109 RESID 7 (D): CB 39.539 39.539 40.377 -0.838 RESID 7 (D): H 8.937 8.937 8.961 -0.024 RESID 8 (Q): N 116.091 116.091 119.172 -3.081 RESID 8 (Q): HA 3.819 3.819 4.090 -0.271 RESID 8 (Q): CA 59.484 59.484 58.774 0.710 RESID 8 (Q): CB 27.807 27.807 28.310 -0.503 RESID 8 (Q): H 8.410 8.410 8.303 0.107 RESID 9 (V): N 120.140 120.140 119.497 0.643 RESID 9 (V): HA 3.706 3.706 3.993 -0.287 RESID 9 (V): CA 65.917 65.917 63.803 2.115 RESID 9 (V): CB 31.328 31.328 31.366 -0.038 RESID 9 (V): H 7.410 7.410 7.625 -0.215 RESID 10 (L): N 119.430 119.430 121.649 -2.219 RESID 10 (L): HA 3.891 3.891 4.100 -0.209 RESID 10 (L): CA 58.097 58.097 58.203 -0.105 RESID 10 (L): CB 41.140 41.140 41.412 -0.272 RESID 10 (L): H 7.752 7.752 8.429 -0.677 RESID 11 (V): N 119.067 119.067 117.922 1.145 RESID 11 (V): HA 3.832 3.832 3.598 0.234 RESID 11 (V): CA 59.388 59.388 65.862 -6.474 RESID 11 (V): CB 31.333 31.333 31.029 0.304 RESID 11 (V): H 8.597 8.597 7.413 1.184 RESID 12 (E): N 118.911 118.911 120.139 -1.228 RESID 12 (E): HA 4.022 4.022 4.077 -0.055 RESID 12 (E): CA 59.513 59.513 59.069 0.444 RESID 12 (E): CB 28.959 28.959 29.362 -0.403 RESID 12 (E): H 7.849 7.849 7.467 0.382 RESID 13 (R): N 117.446 117.446 120.225 -2.779 RESID 13 (R): HA 4.003 4.003 4.073 -0.070 RESID 13 (R): CA 59.782 59.782 59.495 0.287 RESID 13 (R): CB 27.471 27.471 30.413 -2.942 RESID 13 (R): H 7.964 7.964 8.090 -0.126 RESID 14 (V): N 121.785 121.785 114.614 7.171 RESID 14 (V): HA 3.741 3.741 4.125 -0.384 RESID 14 (V): CA 66.155 66.155 64.734 1.421 RESID 14 (V): CB 31.357 31.357 31.755 -0.398 RESID 14 (V): H 8.408 8.408 7.438 0.970 RESID 15 (Q): N 120.193 120.193 118.674 1.519 RESID 15 (Q): HA 4.058 4.058 4.113 -0.055 RESID 15 (Q): CA 58.467 58.467 57.696 0.771 RESID 15 (Q): CB 28.006 28.006 28.689 -0.683 RESID 15 (Q): H 8.597 8.597 7.537 1.060 RESID 16 (K): N 117.100 117.100 118.225 -1.125 RESID 16 (K): HA 4.358 4.358 4.301 0.057 RESID 16 (K): CA 55.965 55.965 56.022 -0.057 RESID 16 (K): CB 32.208 32.208 32.634 -0.426 RESID 16 (K): H 7.578 7.578 7.760 -0.182 RESID 17 (G): N 107.064 107.064 106.325 0.739 RESID 17 (G): CA 45.276 45.276 44.760 0.516 RESID 17 (G): H 7.908 7.908 7.432 0.476 RESID 18 (D): N 121.345 121.345 123.479 -2.134 RESID 18 (D): HA 4.738 4.738 4.796 -0.058 RESID 18 (D): CA 52.973 52.973 54.276 -1.303 RESID 18 (D): CB 40.799 40.799 40.020 0.779 RESID 18 (D): H 8.141 8.141 7.943 0.198 RESID 19 (Q): N 125.111 125.111 125.595 -0.484 RESID 19 (Q): HA 4.131 4.131 4.085 0.046 RESID 19 (Q): CA 58.628 58.628 58.591 0.037 RESID 19 (Q): CB 28.362 28.362 28.948 -0.586 RESID 19 (Q): H 8.442 8.442 8.063 0.379 RESID 20 (K): N 119.275 119.275 117.707 1.568 RESID 20 (K): HA 4.119 4.119 4.131 -0.012 RESID 20 (K): CA 58.550 58.550 58.629 -0.079 RESID 20 (K): CB 31.343 31.343 31.724 -0.381 RESID 20 (K): H 8.327 8.327 8.345 -0.018 RESID 21 (A): N 121.620 121.620 120.896 0.724 RESID 21 (A): HA 3.993 3.993 4.264 -0.271 RESID 21 (A): CA 54.323 54.323 53.682 0.641 RESID 21 (A): CB 18.569 18.569 18.757 -0.188 RESID 21 (A): H 7.494 7.494 7.837 -0.343 RESID 22 (F): N 117.609 117.609 120.267 -2.658 RESID 22 (F): HA 4.038 4.038 4.211 -0.173 RESID 22 (F): CA 61.597 61.597 60.709 0.888 RESID 22 (F): CB 38.194 38.194 39.726 -1.532 RESID 22 (F): H 7.762 7.762 7.972 -0.210 RESID 23 (N): N 115.810 115.810 118.944 -3.134 RESID 23 (N): HA 4.170 4.170 4.251 -0.081 RESID 23 (N): CA 56.208 56.208 56.556 -0.348 RESID 23 (N): CB 37.887 37.887 38.395 -0.508 RESID 23 (N): H 7.737 7.737 7.891 -0.154 RESID 24 (L): N 117.795 117.795 118.704 -0.909 RESID 24 (L): HA 4.010 4.010 4.115 -0.105 RESID 24 (L): CA 57.733 57.733 56.807 0.926 RESID 24 (L): CB 41.369 41.369 41.899 -0.530 RESID 24 (L): H 7.385 7.385 7.457 -0.072 RESID 25 (L): N 120.574 120.574 120.748 -0.174 RESID 25 (L): HA 3.961 3.961 4.278 -0.317 RESID 25 (L): CA 57.770 57.770 57.641 0.129 RESID 25 (L): CB 41.646 41.646 42.352 -0.706 RESID 25 (L): H 7.115 7.115 7.315 -0.200 RESID 26 (V): N 119.626 119.626 115.317 4.309 RESID 26 (V): HA 2.843 2.843 3.368 -0.525 RESID 26 (V): CA 65.743 65.743 65.383 0.360 RESID 26 (V): CB 30.577 30.577 30.426 0.151 RESID 26 (V): H 7.513 7.513 7.991 -0.478 RESID 27 (V): N 117.230 117.230 119.394 -2.164 RESID 27 (V): HA 3.554 3.554 3.772 -0.218 RESID 27 (V): CA 65.759 65.759 64.873 0.886 RESID 27 (V): CB 31.638 31.638 31.333 0.305 RESID 27 (V): H 7.822 7.822 7.348 0.474 RESID 28 (R): N 118.438 118.438 119.155 -0.717 RESID 28 (R): HA 3.898 3.898 4.037 -0.139 RESID 28 (R): CA 58.939 58.939 59.140 -0.201 RESID 28 (R): CB 30.990 30.990 30.106 0.884 RESID 28 (R): H 7.547 7.547 7.436 0.111 RESID 29 (Y): N 112.829 112.829 115.824 -2.995 RESID 29 (Y): HA 4.844 4.844 4.776 0.068 RESID 29 (Y): CA 60.998 60.998 59.370 1.627 RESID 29 (Y): CB 40.847 40.847 38.183 2.664 RESID 29 (Y): H 7.791 7.791 7.441 0.350 RESID 30 (Q): N 123.084 123.084 121.296 1.788 RESID 30 (Q): HA 4.152 4.152 4.388 -0.236 RESID 30 (Q): CA 61.284 61.284 59.571 1.713 RESID 30 (Q): CB 26.877 26.877 28.575 -1.698 RESID 30 (Q): H 9.056 9.056 8.239 0.817 RESID 31 (H): N 122.297 122.297 118.507 3.790 RESID 31 (H): HA 4.476 4.476 4.511 -0.035 RESID 31 (H): CA 59.280 59.280 58.846 0.434 RESID 31 (H): CB 29.558 29.558 29.969 -0.411 RESID 31 (H): H 8.486 8.486 8.363 0.123 RESID 32 (K): N 122.300 122.300 119.178 3.122 RESID 32 (K): HA 4.081 4.081 4.052 0.029 RESID 32 (K): CA 58.919 58.919 59.502 -0.583 RESID 32 (K): CB 32.569 32.569 32.869 -0.300 RESID 32 (K): H 7.801 7.801 8.081 -0.280 RESID 33 (V): N 119.668 119.668 115.582 4.086 RESID 33 (V): HA 3.480 3.480 3.938 -0.458 RESID 33 (V): CA 66.912 66.912 64.883 2.029 RESID 33 (V): CB 31.020 31.020 31.111 -0.091 RESID 33 (V): H 8.773 8.773 8.681 0.092 RESID 34 (A): N 122.504 122.504 122.684 -0.180 RESID 34 (A): HA 3.766 3.766 4.021 -0.256 RESID 34 (A): CA 55.657 55.657 54.619 1.038 RESID 34 (A): CB 17.538 17.538 17.991 -0.453 RESID 34 (A): H 8.489 8.489 7.708 0.781 RESID 35 (S): N 113.320 113.320 114.174 -0.854 RESID 35 (S): HA 4.071 4.071 4.214 -0.143 RESID 35 (S): CA 61.635 61.635 60.910 0.725 RESID 35 (S): CB 62.638 62.638 63.130 -0.492 RESID 35 (S): H 7.903 7.903 7.483 0.420 RESID 36 (L): N 122.623 122.623 117.559 5.064 RESID 36 (L): HA 4.080 4.080 4.430 -0.350 RESID 36 (L): CA 57.752 57.752 57.251 0.501 RESID 36 (L): CB 42.334 42.334 42.017 0.316 RESID 36 (L): H 7.518 7.518 7.339 0.179 RESID 37 (V): N 113.939 113.939 119.319 -5.380 RESID 37 (V): HA 3.751 3.751 4.170 -0.419 RESID 37 (V): CA 65.776 65.776 64.100 1.676 RESID 37 (V): CB 31.320 31.320 31.904 -0.584 RESID 37 (V): H 8.596 8.596 8.123 0.473 RESID 38 (S): N 116.049 116.049 115.049 1.000 RESID 38 (S): HA 4.265 4.265 4.368 -0.103 RESID 38 (S): CA 60.714 60.714 59.589 1.125 RESID 38 (S): CB 63.063 63.063 62.654 0.409 RESID 38 (S): H 8.179 8.179 7.570 0.609 RESID 39 (R): N 118.931 118.931 118.470 0.461 RESID 39 (R): HA 4.022 4.022 4.084 -0.062 RESID 39 (R): CA 57.401 57.401 57.220 0.181 RESID 39 (R): CB 29.566 29.566 30.369 -0.803 RESID 39 (R): H 7.292 7.292 7.305 -0.013 RESID 40 (Y): N 114.038 114.038 116.666 -2.628 RESID 40 (Y): HA 4.502 4.502 4.655 -0.153 RESID 40 (Y): CA 58.976 58.976 58.331 0.645 RESID 40 (Y): CB 42.285 42.285 41.126 1.159 RESID 40 (Y): H 7.809 7.809 7.735 0.074 RESID 41 (V): N 112.714 112.714 113.442 -0.728 RESID 41 (V): HA 4.907 4.907 4.723 0.184 RESID 41 (V): CA 57.713 57.713 57.944 -0.231 RESID 41 (V): CB 32.855 32.855 33.574 -0.719 RESID 41 (V): H 7.353 7.353 7.607 -0.254 RESID 42 (P): HA 4.421 4.421 4.736 -0.315 RESID 42 (P): CA 62.479 62.479 62.678 -0.199 RESID 42 (P): CB 32.542 32.542 32.590 -0.048 RESID 43 (S): N 116.960 116.960 114.478 2.482 RESID 43 (S): HA 4.021 4.021 4.227 -0.206 RESID 43 (S): CA 61.940 61.940 59.951 1.989 RESID 43 (S): CB 58.147 58.147 62.737 -4.590 RESID 43 (S): H 8.647 8.647 8.427 0.220 RESID 44 (G): N 107.725 107.725 109.132 -1.407 RESID 44 (G): CA 46.165 46.165 45.472 0.693 RESID 44 (G): H 8.839 8.839 8.220 0.619 RESID 45 (D): N 117.523 117.523 119.990 -2.467 RESID 45 (D): HA 4.881 4.881 4.800 0.081 RESID 45 (D): CA 54.731 54.731 54.327 0.404 RESID 45 (D): CB 42.329 42.329 42.794 -0.465 RESID 45 (D): H 7.763 7.763 7.825 -0.062 RESID 46 (V): N 119.354 119.354 121.986 -2.632 RESID 46 (V): HA 3.251 3.251 3.975 -0.724 RESID 46 (V): CA 68.653 68.653 66.326 2.327 RESID 46 (V): CB 29.555 29.555 30.445 -0.890 RESID 46 (V): H 7.184 7.184 7.702 -0.518 RESID 47 (P): HA 4.134 4.134 4.345 -0.211 RESID 47 (P): CA 66.325 66.325 65.445 0.880 RESID 47 (P): CB 30.646 30.646 31.302 -0.656 RESID 48 (D): N 116.915 116.915 118.525 -1.610 RESID 48 (D): HA 4.406 4.406 4.523 -0.117 RESID 48 (D): CA 57.138 57.138 56.283 0.855 RESID 48 (D): CB 40.514 40.514 40.938 -0.424 RESID 48 (D): H 7.504 7.504 7.646 -0.142 RESID 49 (V): N 121.927 121.927 119.406 2.521 RESID 49 (V): HA 3.343 3.343 3.579 -0.236 RESID 49 (V): CA 66.090 66.090 65.682 0.408 RESID 49 (V): CB 30.616 30.616 31.651 -1.036 RESID 49 (V): H 7.759 7.759 7.258 0.501 RESID 50 (V): N 120.541 120.541 120.123 0.418 RESID 50 (V): HA 3.230 3.230 3.336 -0.106 RESID 50 (V): CA 67.236 67.236 66.468 0.768 RESID 50 (V): CB 31.468 31.468 31.410 0.058 RESID 50 (V): H 8.706 8.706 7.514 1.192 RESID 51 (Q): N 116.338 116.338 119.476 -3.138 RESID 51 (Q): HA 4.228 4.228 4.114 0.114 RESID 51 (Q): CA 59.226 59.226 59.243 -0.017 RESID 51 (Q): CB 28.364 28.364 28.643 -0.279 RESID 51 (Q): H 7.753 7.753 7.524 0.229 RESID 52 (E): N 119.610 119.610 119.916 -0.306 RESID 52 (E): HA 4.093 4.093 4.121 -0.028 RESID 52 (E): CA 59.077 59.077 58.895 0.182 RESID 52 (E): CB 28.924 28.924 29.557 -0.633 RESID 52 (E): H 7.980 7.980 8.170 -0.190 RESID 53 (A): N 121.821 121.821 121.230 0.591 RESID 53 (A): HA 3.914 3.914 4.150 -0.236 RESID 53 (A): CA 55.080 55.080 54.669 0.411 RESID 53 (A): CB 16.773 16.773 18.271 -1.498 RESID 53 (A): H 8.710 8.710 7.632 1.078 RESID 54 (F): N 114.149 114.149 117.787 -3.638 RESID 54 (F): HA 4.449 4.449 4.682 -0.233 RESID 54 (F): CA 63.361 63.361 59.214 4.147 RESID 54 (F): CB 38.747 38.747 39.031 -0.284 RESID 54 (F): H 8.039 8.039 7.267 0.772 RESID 55 (I): N 122.502 122.502 120.465 2.037 RESID 55 (I): HA 3.956 3.956 3.801 0.155 RESID 55 (I): CA 64.891 64.891 65.603 -0.713 RESID 55 (I): CB 37.487 37.487 37.919 -0.432 RESID 55 (I): H 8.213 8.213 8.574 -0.361 RESID 56 (K): N 120.433 120.433 120.185 0.248 RESID 56 (K): HA 3.879 3.879 4.141 -0.262 RESID 56 (K): CA 59.203 59.203 59.235 -0.032 RESID 56 (K): CB 31.382 31.382 32.581 -1.199 RESID 56 (K): H 8.500 8.500 8.182 0.318 RESID 57 (A): N 121.318 121.318 122.459 -1.141 RESID 57 (A): HA 4.023 4.023 4.170 -0.147 RESID 57 (A): CA 54.768 54.768 55.099 -0.331 RESID 57 (A): CB 17.986 17.986 18.632 -0.646 RESID 57 (A): H 8.542 8.542 7.836 0.706 RESID 58 (Y): N 117.483 117.483 119.400 -1.917 RESID 58 (Y): HA 3.629 3.629 3.818 -0.189 RESID 58 (Y): CA 61.601 61.601 61.612 -0.011 RESID 58 (Y): CB 37.707 37.707 38.221 -0.514 RESID 58 (Y): H 8.447 8.447 7.982 0.465 RESID 59 (R): N 116.176 116.176 118.555 -2.379 RESID 59 (R): HA 3.896 3.896 4.037 -0.141 RESID 59 (R): CA 58.265 58.265 58.525 -0.260 RESID 59 (R): CB 30.045 30.045 30.175 -0.130 RESID 59 (R): H 8.128 8.128 7.752 0.376 RESID 60 (A): N 119.750 119.750 120.191 -0.441 RESID 60 (A): HA 4.773 4.773 4.440 0.333 RESID 60 (A): CA 51.517 51.517 53.073 -1.556 RESID 60 (A): CB 19.135 19.135 19.202 -0.067 RESID 60 (A): H 7.881 7.881 7.557 0.324 RESID 61 (L): N 124.006 124.006 121.018 2.988 RESID 61 (L): HA 4.100 4.100 4.029 0.071 RESID 61 (L): CA 58.031 58.031 57.029 1.002 RESID 61 (L): CB 42.026 42.026 42.019 0.007 RESID 61 (L): H 7.582 7.582 8.087 -0.505 RESID 62 (D): N 117.570 117.570 119.304 -1.734 RESID 62 (D): HA 4.326 4.326 4.415 -0.089 RESID 62 (D): CA 56.466 56.466 56.072 0.394 RESID 62 (D): CB 39.677 39.677 40.674 -0.997 RESID 62 (D): H 8.503 8.503 8.091 0.412 RESID 63 (S): N 112.949 112.949 113.929 -0.980 RESID 63 (S): HA 4.451 4.451 4.459 -0.008 RESID 63 (S): CA 58.356 58.356 57.472 0.884 RESID 63 (S): CB 64.568 64.568 64.469 0.099 RESID 63 (S): H 8.295 8.295 7.474 0.821 RESID 64 (F): N 124.863 124.863 122.327 2.536 RESID 64 (F): HA 4.171 4.171 4.230 -0.059 RESID 64 (F): CA 57.702 57.702 58.831 -1.129 RESID 64 (F): CB 37.881 37.881 39.623 -1.742 RESID 64 (F): H 7.564 7.564 7.435 0.129 RESID 65 (R): N 127.111 127.111 124.653 2.458 RESID 65 (R): HA 4.195 4.195 4.227 -0.032 RESID 65 (R): CA 54.515 54.515 55.397 -0.882 RESID 65 (R): CB 30.465 30.465 30.976 -0.511 RESID 65 (R): H 8.242 8.242 7.780 0.462 RESID 66 (G): N 104.341 104.341 107.708 -3.367 RESID 66 (G): CA 46.157 46.157 44.991 1.166 RESID 66 (G): H 5.936 5.936 6.217 -0.281 RESID 67 (D): N 117.451 117.451 119.166 -1.715 RESID 67 (D): HA 4.370 4.370 4.486 -0.116 RESID 67 (D): CA 53.900 53.900 55.940 -2.040 RESID 67 (D): CB 39.634 39.634 40.853 -1.219 RESID 67 (D): H 8.128 8.128 8.325 -0.197 RESID 68 (S): N 112.731 112.731 111.752 0.979 RESID 68 (S): HA 4.545 4.545 4.545 0.000 RESID 68 (S): CA 56.581 56.581 56.654 -0.073 RESID 68 (S): CB 66.045 66.045 65.447 0.598 RESID 68 (S): H 7.584 7.584 7.448 0.136 RESID 69 (A): N 122.244 122.244 122.859 -0.615 RESID 69 (A): HA 4.420 4.420 4.365 0.055 RESID 69 (A): CA 52.389 52.389 51.984 0.405 RESID 69 (A): CB 18.257 18.257 19.347 -1.090 RESID 69 (A): H 8.469 8.469 8.306 0.163 RESID 70 (F): N 125.361 125.361 123.897 1.464 RESID 70 (F): HA 3.899 3.899 3.965 -0.066 RESID 70 (F): CA 61.855 61.855 61.416 0.439 RESID 70 (F): CB 38.164 38.164 39.603 -1.439 RESID 70 (F): H 9.250 9.250 9.223 0.027 RESID 71 (Y): N 114.896 114.896 115.821 -0.925 RESID 71 (Y): HA 3.247 3.247 3.760 -0.513 RESID 71 (Y): CA 60.095 60.095 60.447 -0.352 RESID 71 (Y): CB 35.773 35.773 36.749 -0.976 RESID 71 (Y): H 8.315 8.315 8.453 -0.138 RESID 72 (T): N 115.281 115.281 116.971 -1.690 RESID 72 (T): HA 3.477 3.477 3.725 -0.248 RESID 72 (T): CA 65.532 65.532 65.787 -0.255 RESID 72 (T): CB 68.433 68.433 67.778 0.655 RESID 72 (T): H 5.906 5.906 6.840 -0.934 RESID 73 (W): N 123.677 123.677 123.233 0.444 RESID 73 (W): HA 3.905 3.905 4.326 -0.421 RESID 73 (W): CA 61.371 61.371 60.634 0.737 RESID 73 (W): CB 28.997 28.997 29.532 -0.535 RESID 73 (W): H 7.083 7.083 7.656 -0.573 RESID 74 (L): N 120.351 120.351 120.372 -0.021 RESID 74 (L): HA 3.217 3.217 3.775 -0.558 RESID 74 (L): CA 56.839 56.839 56.224 0.615 RESID 74 (L): CB 41.119 41.119 41.419 -0.300 RESID 74 (L): H 8.175 8.175 7.651 0.524 RESID 75 (Y): N 118.772 118.772 117.335 1.437 RESID 75 (Y): HA 3.886 3.886 4.126 -0.240 RESID 75 (Y): CA 58.091 58.091 58.925 -0.834 RESID 75 (Y): CB 36.073 36.073 37.346 -1.273 RESID 75 (Y): H 8.632 8.632 8.040 0.592 RESID 76 (R): N 118.716 118.716 117.522 1.194 RESID 76 (R): HA 3.811 3.811 4.019 -0.208 RESID 76 (R): CA 59.508 59.508 58.862 0.646 RESID 76 (R): CB 27.174 27.174 30.027 -2.853 RESID 76 (R): H 7.322 7.322 7.450 -0.128 RESID 77 (I): N 119.825 119.825 119.756 0.069 RESID 77 (I): HA 3.410 3.410 3.704 -0.294 RESID 77 (I): CA 64.284 64.284 62.159 2.125 RESID 77 (I): CB 37.244 37.244 36.398 0.846 RESID 77 (I): H 6.962 6.962 7.286 -0.324 RESID 78 (A): N 125.399 125.399 122.977 2.422 RESID 78 (A): HA 3.606 3.606 4.039 -0.433 RESID 78 (A): CA 55.641 55.641 54.794 0.847 RESID 78 (A): CB 18.236 18.236 18.433 -0.197 RESID 78 (A): H 8.718 8.718 7.484 1.234 RESID 79 (V): N 117.922 117.922 117.412 0.510 RESID 79 (V): HA 3.068 3.068 3.387 -0.319 RESID 79 (V): CA 67.057 67.057 64.834 2.223 RESID 79 (V): CB 31.370 31.370 31.795 -0.425 RESID 79 (V): H 8.312 8.312 7.479 0.833 RESID 80 (N): N 117.896 117.896 117.577 0.319 RESID 80 (N): HA 4.170 4.170 4.520 -0.350 RESID 80 (N): CA 56.242 56.242 55.598 0.644 RESID 80 (N): CB 37.888 37.888 37.934 -0.047 RESID 80 (N): H 7.845 7.845 7.721 0.124 RESID 81 (T): N 116.982 116.982 116.828 0.154 RESID 81 (T): HA 3.769 3.769 4.143 -0.374 RESID 81 (T): CA 66.887 66.887 66.004 0.883 RESID 81 (T): CB 68.135 68.135 68.513 -0.378 RESID 81 (T): H 8.199 8.199 7.490 0.709 RESID 82 (A): N 124.705 124.705 124.264 0.441 RESID 82 (A): HA 3.800 3.800 4.029 -0.229 RESID 82 (A): CA 55.079 55.079 54.892 0.187 RESID 82 (A): CB 18.012 18.012 18.138 -0.126 RESID 82 (A): H 8.104 8.104 7.537 0.567 RESID 83 (K): N 115.777 115.777 117.026 -1.249 RESID 83 (K): HA 4.165 4.165 4.050 0.115 RESID 83 (K): CA 56.256 56.256 59.456 -3.200 RESID 83 (K): CB 31.906 31.906 32.335 -0.429 RESID 83 (K): H 8.257 8.257 7.649 0.608 RESID 84 (N): N 116.514 116.514 117.819 -1.305 RESID 84 (N): HA 4.494 4.494 4.560 -0.066 RESID 84 (N): CA 55.013 55.013 54.918 0.095 RESID 84 (N): CB 38.672 38.672 38.565 0.107 RESID 84 (N): H 7.770 7.770 7.634 0.136 RESID 85 (Y): N 122.857 122.857 121.120 1.737 RESID 85 (Y): HA 4.154 4.154 4.212 -0.058 RESID 85 (Y): CA 61.126 61.126 61.529 -0.403 RESID 85 (Y): CB 38.175 38.175 38.873 -0.698 RESID 85 (Y): H 7.895 7.895 7.693 0.202 RESID 86 (L): N 119.289 119.289 117.080 2.209 RESID 86 (L): HA 4.014 4.014 4.121 -0.107 RESID 86 (L): CA 57.177 57.177 57.205 -0.028 RESID 86 (L): CB 41.702 41.702 42.425 -0.723 RESID 86 (L): H 7.790 7.790 7.705 0.085 RESID 87 (V): N 118.882 118.882 115.187 3.695 RESID 87 (V): HA 3.789 3.789 3.797 -0.008 RESID 87 (V): CA 64.856 64.856 65.324 -0.468 RESID 87 (V): CB 31.934 31.934 31.216 0.718 RESID 87 (V): H 7.680 7.680 7.422 0.258 RESID 88 (A): N 123.754 123.754 120.808 2.946 RESID 88 (A): HA 4.085 4.085 4.120 -0.035 RESID 88 (A): CA 53.879 53.879 54.681 -0.802 RESID 88 (A): CB 18.287 18.287 18.315 -0.028 RESID 88 (A): H 7.972 7.972 7.670 0.302 RESID 89 (Q): N 116.479 116.479 116.815 -0.336 RESID 89 (Q): HA 4.042 4.042 4.353 -0.311 RESID 89 (Q): CA 56.515 56.515 57.031 -0.516 RESID 89 (Q): CB 29.054 29.054 29.180 -0.126 RESID 89 (Q): H 7.946 7.946 7.609 0.337 RESID 90 (G): N 107.603 107.603 108.285 -0.682 RESID 90 (G): CA 45.563 45.563 45.334 0.229 RESID 90 (G): H 7.999 7.999 7.897 0.102 RESID 91 (R): N 119.511 119.511 118.504 1.007 RESID 91 (R): HA 4.278 4.278 4.590 -0.312 RESID 91 (R): CA 55.967 55.967 54.973 0.994 RESID 91 (R): CB 31.151 31.151 30.232 0.919 RESID 91 (R): H 7.837 7.837 7.420 0.417 RESID 92 (R): N 120.571 120.571 121.606 -1.035 RESID 92 (R): HA 4.229 4.229 4.206 0.023 RESID 92 (R): CA 56.322 56.322 56.763 -0.441 RESID 92 (R): CB 30.481 30.481 30.320 0.162 RESID 92 (R): H 8.035 8.035 7.492 0.543 RESID 93 (L): N 122.014 122.014 119.328 2.686 RESID 93 (L): HA 4.219 4.219 4.001 0.218 RESID 93 (L): CA 56.360 56.360 55.585 0.775 RESID 93 (L): CB 42.290 42.290 40.084 2.206 RESID 93 (L): H 8.136 8.136 8.832 -0.696 RESID 94 (E): N 120.835 120.835 119.635 1.200 RESID 94 (E): HA 4.238 4.238 4.104 0.134 RESID 94 (E): CA 56.275 56.275 58.192 -1.917 RESID 94 (E): CB 29.198 29.198 29.436 -0.239 RESID 94 (E): H 8.212 8.212 7.959 0.253 RESID 95 (L): N 122.207 122.207 119.205 3.002 RESID 95 (L): HA 4.289 4.289 4.402 -0.113 RESID 95 (L): CA 55.350 55.350 55.472 -0.122 RESID 95 (L): CB 42.072 42.072 41.209 0.863 RESID 95 (L): H 8.055 8.055 7.928 0.127 RESID 96 (V): N 121.465 121.465 113.647 7.818 RESID 96 (V): HA 4.287 4.287 4.559 -0.272 RESID 96 (V): CA 55.222 55.222 58.959 -3.737 RESID 96 (V): CB 32.434 32.434 33.036 -0.602 RESID 96 (V): H 7.862 7.862 7.595 0.267 RESID 97 (P): HA 4.350 4.350 4.441 -0.091 RESID 97 (P): CA 63.059 63.059 64.370 -1.311 RESID 97 (P): CB 31.840 31.840 32.078 -0.238 RESID 98 (R): N 121.912 121.912 118.063 3.849 RESID 98 (R): CA 59.001 59.001 55.253 3.748 RESID 98 (R): CB 33.200 33.200 31.729 1.471 RESID 98 (R): H 8.432 8.432 7.738 0.694 RESID 99 (G): N 109.968 109.968 111.087 -1.119 RESID 99 (G): CA 47.700 47.700 45.468 2.232 RESID 99 (G): H 8.430 8.430 8.833 -0.403 RESID 100 (S): N 115.520 115.520 115.768 -0.248 RESID 100 (S): CA 60.831 60.831 57.129 3.702 RESID 100 (S): CB 66.378 66.378 65.654 0.723 RESID 100 (S): H 8.115 8.115 8.352 -0.237 RESID 101 (H): N 121.084 121.084 118.438 2.646 RESID 101 (H): CA 64.846 64.846 55.942 8.904 RESID 101 (H): CB 35.097 35.097 30.416 4.681 RESID 101 (H): H 8.090 8.090 8.685 -0.595 RESID 102 (H): N 123.773 123.773 118.504 5.269 RESID 102 (H): CA 58.566 58.566 55.945 2.621 RESID 102 (H): CB 32.746 32.746 29.864 2.882 RESID 102 (H): H 8.332 8.332 8.026 0.306 RESID 103 (H): N 120.819 120.819 120.048 0.771 RESID 103 (H): CA 58.566 58.566 55.274 3.292 RESID 103 (H): CB 32.746 32.746 31.551 1.195 RESID 103 (H): H 8.234 8.234 7.385 0.849 RESID 104 (H): N 125.271 125.271 118.772 6.499 RESID 104 (H): CA 59.771 59.771 54.335 5.436 RESID 104 (H): CB 32.682 32.682 32.776 -0.094 RESID 104 (H): H 8.032 8.032 7.578 0.454 N HA C CA CB H RESID 5 (L): 4.994 -0.339 ----- -0.241 -3.207 0.358 RESID 6 (T): 0.728 -0.448 ----- 0.339 -1.548 -0.189 RESID 7 (D): -0.906 0.004 ----- 0.109 -0.838 -0.024 RESID 8 (Q): -3.081 -0.271 ----- 0.710 -0.503 0.107 RESID 9 (V): 0.643 -0.287 ----- 2.115 -0.038 -0.215 RESID 10 (L): -2.219 -0.209 ----- -0.105 -0.272 -0.677 RESID 11 (V): 1.145 0.234 ----- -6.474 0.304 1.184 RESID 12 (E): -1.228 -0.055 ----- 0.444 -0.403 0.382 RESID 13 (R): -2.779 -0.070 ----- 0.287 -2.942 -0.126 RESID 14 (V): 7.171 -0.384 ----- 1.421 -0.398 0.970 RESID 15 (Q): 1.519 -0.055 ----- 0.771 -0.683 1.060 RESID 16 (K): -1.125 0.057 ----- -0.057 -0.426 -0.182 RESID 17 (G): 0.739 ----- ----- 0.516 ----- 0.476 RESID 18 (D): -2.134 -0.058 ----- -1.303 0.779 0.198 RESID 19 (Q): -0.484 0.046 ----- 0.037 -0.586 0.379 RESID 20 (K): 1.568 -0.012 ----- -0.079 -0.381 -0.018 RESID 21 (A): 0.724 -0.271 ----- 0.641 -0.188 -0.343 RESID 22 (F): -2.658 -0.173 ----- 0.888 -1.532 -0.210 RESID 23 (N): -3.134 -0.081 ----- -0.348 -0.508 -0.154 RESID 24 (L): -0.909 -0.105 ----- 0.926 -0.530 -0.072 RESID 25 (L): -0.174 -0.317 ----- 0.129 -0.706 -0.200 RESID 26 (V): 4.309 -0.525 ----- 0.360 0.151 -0.478 RESID 27 (V): -2.164 -0.218 ----- 0.886 0.305 0.474 RESID 28 (R): -0.717 -0.139 ----- -0.201 0.884 0.111 RESID 29 (Y): -2.995 0.068 ----- 1.627 2.664 0.350 RESID 30 (Q): 1.788 -0.236 ----- 1.713 -1.698 0.817 RESID 31 (H): 3.790 -0.035 ----- 0.434 -0.411 0.123 RESID 32 (K): 3.122 0.029 ----- -0.583 -0.300 -0.280 RESID 33 (V): 4.086 -0.458 ----- 2.029 -0.091 0.092 RESID 34 (A): -0.180 -0.256 ----- 1.038 -0.453 0.781 RESID 35 (S): -0.854 -0.143 ----- 0.725 -0.492 0.420 RESID 36 (L): 5.064 -0.350 ----- 0.501 0.316 0.179 RESID 37 (V): -5.380 -0.419 ----- 1.676 -0.584 0.473 RESID 38 (S): 1.000 -0.103 ----- 1.125 0.409 0.609 RESID 39 (R): 0.461 -0.062 ----- 0.181 -0.803 -0.013 RESID 40 (Y): -2.628 -0.153 ----- 0.645 1.159 0.074 RESID 41 (V): -0.728 0.184 ----- -0.231 -0.719 -0.254 RESID 42 (P): ----- -0.315 ----- -0.199 -0.048 ----- RESID 43 (S): 2.482 -0.206 ----- 1.989 -4.590 0.220 RESID 44 (G): -1.407 ----- ----- 0.693 ----- 0.619 RESID 45 (D): -2.467 0.081 ----- 0.404 -0.465 -0.062 RESID 46 (V): -2.632 -0.724 ----- 2.327 -0.890 -0.518 RESID 47 (P): ----- -0.211 ----- 0.880 -0.656 ----- RESID 48 (D): -1.610 -0.117 ----- 0.855 -0.424 -0.142 RESID 49 (V): 2.521 -0.236 ----- 0.408 -1.036 0.501 RESID 50 (V): 0.418 -0.106 ----- 0.768 0.058 1.192 RESID 51 (Q): -3.138 0.114 ----- -0.017 -0.279 0.229 RESID 52 (E): -0.306 -0.028 ----- 0.182 -0.633 -0.190 RESID 53 (A): 0.591 -0.236 ----- 0.411 -1.498 1.078 RESID 54 (F): -3.638 -0.233 ----- 4.147 -0.284 0.772 RESID 55 (I): 2.037 0.155 ----- -0.713 -0.432 -0.361 RESID 56 (K): 0.248 -0.262 ----- -0.032 -1.199 0.318 RESID 57 (A): -1.141 -0.147 ----- -0.331 -0.646 0.706 RESID 58 (Y): -1.917 -0.189 ----- -0.011 -0.514 0.465 RESID 59 (R): -2.379 -0.141 ----- -0.260 -0.130 0.376 RESID 60 (A): -0.441 0.333 ----- -1.556 -0.067 0.324 RESID 61 (L): 2.988 0.071 ----- 1.002 0.007 -0.505 RESID 62 (D): -1.734 -0.089 ----- 0.394 -0.997 0.412 RESID 63 (S): -0.980 -0.008 ----- 0.884 0.099 0.821 RESID 64 (F): 2.536 -0.059 ----- -1.129 -1.742 0.129 RESID 65 (R): 2.458 -0.032 ----- -0.882 -0.511 0.462 RESID 66 (G): -3.367 ----- ----- 1.166 ----- -0.281 RESID 67 (D): -1.715 -0.116 ----- -2.040 -1.219 -0.197 RESID 68 (S): 0.979 0.000 ----- -0.073 0.598 0.136 RESID 69 (A): -0.615 0.055 ----- 0.405 -1.090 0.163 RESID 70 (F): 1.464 -0.066 ----- 0.439 -1.439 0.027 RESID 71 (Y): -0.925 -0.513 ----- -0.352 -0.976 -0.138 RESID 72 (T): -1.690 -0.248 ----- -0.255 0.655 -0.934 RESID 73 (W): 0.444 -0.421 ----- 0.737 -0.535 -0.573 RESID 74 (L): -0.021 -0.558 ----- 0.615 -0.300 0.524 RESID 75 (Y): 1.437 -0.240 ----- -0.834 -1.273 0.592 RESID 76 (R): 1.194 -0.208 ----- 0.646 -2.853 -0.128 RESID 77 (I): 0.069 -0.294 ----- 2.125 0.846 -0.324 RESID 78 (A): 2.422 -0.433 ----- 0.847 -0.197 1.234 RESID 79 (V): 0.510 -0.319 ----- 2.223 -0.425 0.833 RESID 80 (N): 0.319 -0.350 ----- 0.644 -0.047 0.124 RESID 81 (T): 0.154 -0.374 ----- 0.883 -0.378 0.709 RESID 82 (A): 0.441 -0.229 ----- 0.187 -0.126 0.567 RESID 83 (K): -1.249 0.115 ----- -3.200 -0.429 0.608 RESID 84 (N): -1.305 -0.066 ----- 0.095 0.107 0.136 RESID 85 (Y): 1.737 -0.058 ----- -0.403 -0.698 0.202 RESID 86 (L): 2.209 -0.107 ----- -0.028 -0.723 0.085 RESID 87 (V): 3.695 -0.008 ----- -0.468 0.718 0.258 RESID 88 (A): 2.946 -0.035 ----- -0.802 -0.028 0.302 RESID 89 (Q): -0.336 -0.311 ----- -0.516 -0.126 0.337 RESID 90 (G): -0.682 ----- ----- 0.229 ----- 0.102 RESID 91 (R): 1.007 -0.312 ----- 0.994 0.919 0.417 RESID 92 (R): -1.035 0.023 ----- -0.441 0.162 0.543 RESID 93 (L): 2.686 0.218 ----- 0.775 2.206 -0.696 RESID 94 (E): 1.200 0.134 ----- -1.917 -0.239 0.253 RESID 95 (L): 3.002 -0.113 ----- -0.122 0.863 0.127 RESID 96 (V): 7.818 -0.272 ----- -3.737 -0.602 0.267 RESID 97 (P): ----- -0.091 ----- -1.311 -0.238 ----- RESID 98 (R): 3.849 ----- ----- 3.748 1.471 0.694 RESID 99 (G): -1.119 ----- ----- 2.232 ----- -0.403 RESID 100 (S): -0.248 ----- ----- 3.702 0.723 -0.237 RESID 101 (H): 2.646 ----- ----- 8.904 4.681 -0.595 RESID 102 (H): 5.269 ----- ----- 2.621 2.882 0.306 RESID 103 (H): 0.771 ----- ----- 3.292 1.195 0.849 RESID 104 (H): 6.499 ----- ----- 5.436 -0.094 0.454 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 98 Average Difference: -0.475 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 98 Average Difference: 0.122 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.782 ppm Count: 101 Average Difference: -0.480 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 96 Average Difference: 0.260 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 98 Average Difference: -0.200 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 122.791 -0.955 RESID 4 (Q): HA 4.292 4.292 4.622 -0.330 RESID 4 (Q): CA 56.432 56.432 55.202 1.230 RESID 4 (Q): CB 30.169 30.169 30.821 -0.652 RESID 4 (Q): H 8.497 8.497 8.494 0.003 RESID 5 (L): N 124.114 124.114 122.844 1.270 RESID 5 (L): HA 4.534 4.534 4.784 -0.250 RESID 5 (L): CA 53.594 53.594 54.189 -0.595 RESID 5 (L): CB 41.733 41.733 43.176 -1.443 RESID 5 (L): H 8.542 8.542 8.568 -0.026 RESID 6 (T): N 114.474 114.474 115.240 -0.766 RESID 6 (T): HA 4.322 4.322 4.590 -0.268 RESID 6 (T): CA 60.949 60.949 61.208 -0.259 RESID 6 (T): CB 70.373 70.373 72.670 -2.297 RESID 6 (T): H 7.954 7.954 8.201 -0.247 RESID 7 (D): N 120.521 120.521 121.416 -0.895 RESID 7 (D): HA 4.082 4.082 4.115 -0.033 RESID 7 (D): CA 57.440 57.440 57.381 0.059 RESID 7 (D): CB 39.539 39.539 40.420 -0.881 RESID 7 (D): H 8.937 8.937 9.013 -0.076 RESID 8 (Q): N 116.091 116.091 119.242 -3.151 RESID 8 (Q): HA 3.819 3.819 4.128 -0.309 RESID 8 (Q): CA 59.484 59.484 58.461 1.023 RESID 8 (Q): CB 27.807 27.807 28.065 -0.258 RESID 8 (Q): H 8.410 8.410 8.514 -0.104 RESID 9 (V): N 120.140 120.140 118.665 1.475 RESID 9 (V): HA 3.706 3.706 3.942 -0.235 RESID 9 (V): CA 65.917 65.917 64.172 1.745 RESID 9 (V): CB 31.328 31.328 31.656 -0.328 RESID 9 (V): H 7.410 7.410 7.567 -0.157 RESID 10 (L): N 119.430 119.430 121.314 -1.884 RESID 10 (L): HA 3.891 3.891 4.118 -0.227 RESID 10 (L): CA 58.097 58.097 58.192 -0.095 RESID 10 (L): CB 41.140 41.140 41.461 -0.321 RESID 10 (L): H 7.752 7.752 8.297 -0.545 RESID 11 (V): N 119.067 119.067 118.382 0.685 RESID 11 (V): HA 3.832 3.832 3.636 0.196 RESID 11 (V): CA 59.388 59.388 66.084 -6.696 RESID 11 (V): CB 31.333 31.333 31.542 -0.209 RESID 11 (V): H 8.597 8.597 7.556 1.041 RESID 12 (E): N 118.911 118.911 120.183 -1.272 RESID 12 (E): HA 4.022 4.022 4.013 0.009 RESID 12 (E): CA 59.513 59.513 59.019 0.494 RESID 12 (E): CB 28.959 28.959 29.431 -0.472 RESID 12 (E): H 7.849 7.849 7.478 0.371 RESID 13 (R): N 117.446 117.446 119.651 -2.205 RESID 13 (R): HA 4.003 4.003 4.082 -0.080 RESID 13 (R): CA 59.782 59.782 59.371 0.411 RESID 13 (R): CB 27.471 27.471 30.335 -2.864 RESID 13 (R): H 7.964 7.964 8.028 -0.064 RESID 14 (V): N 121.785 121.785 115.373 6.412 RESID 14 (V): HA 3.741 3.741 4.318 -0.577 RESID 14 (V): CA 66.155 66.155 64.658 1.497 RESID 14 (V): CB 31.357 31.357 31.576 -0.219 RESID 14 (V): H 8.408 8.408 7.526 0.882 RESID 15 (Q): N 120.193 120.193 119.044 1.149 RESID 15 (Q): HA 4.058 4.058 4.203 -0.145 RESID 15 (Q): CA 58.467 58.467 57.699 0.768 RESID 15 (Q): CB 28.006 28.006 28.636 -0.630 RESID 15 (Q): H 8.597 8.597 7.604 0.993 RESID 16 (K): N 117.100 117.100 117.807 -0.707 RESID 16 (K): HA 4.358 4.358 4.337 0.021 RESID 16 (K): CA 55.965 55.965 56.098 -0.133 RESID 16 (K): CB 32.208 32.208 32.413 -0.205 RESID 16 (K): H 7.578 7.578 7.444 0.134 RESID 17 (G): N 107.064 107.064 107.739 -0.675 RESID 17 (G): CA 45.276 45.276 44.799 0.477 RESID 17 (G): H 7.908 7.908 7.575 0.333 RESID 18 (D): N 121.345 121.345 123.179 -1.834 RESID 18 (D): HA 4.738 4.738 4.865 -0.127 RESID 18 (D): CA 52.973 52.973 53.897 -0.924 RESID 18 (D): CB 40.799 40.799 40.226 0.573 RESID 18 (D): H 8.141 8.141 7.936 0.205 RESID 19 (Q): N 125.111 125.111 125.480 -0.369 RESID 19 (Q): HA 4.131 4.131 4.082 0.049 RESID 19 (Q): CA 58.628 58.628 58.655 -0.027 RESID 19 (Q): CB 28.362 28.362 28.971 -0.609 RESID 19 (Q): H 8.442 8.442 8.262 0.180 RESID 20 (K): N 119.275 119.275 117.647 1.628 RESID 20 (K): HA 4.119 4.119 4.123 -0.004 RESID 20 (K): CA 58.550 58.550 58.601 -0.051 RESID 20 (K): CB 31.343 31.343 31.731 -0.388 RESID 20 (K): H 8.327 8.327 8.296 0.031 RESID 21 (A): N 121.620 121.620 120.928 0.692 RESID 21 (A): HA 3.993 3.993 4.273 -0.280 RESID 21 (A): CA 54.323 54.323 53.996 0.327 RESID 21 (A): CB 18.569 18.569 18.347 0.222 RESID 21 (A): H 7.494 7.494 7.836 -0.342 RESID 22 (F): N 117.609 117.609 120.263 -2.654 RESID 22 (F): HA 4.038 4.038 4.199 -0.161 RESID 22 (F): CA 61.597 61.597 60.886 0.711 RESID 22 (F): CB 38.194 38.194 39.694 -1.500 RESID 22 (F): H 7.762 7.762 8.011 -0.249 RESID 23 (N): N 115.810 115.810 118.863 -3.053 RESID 23 (N): HA 4.170 4.170 4.237 -0.067 RESID 23 (N): CA 56.208 56.208 56.553 -0.345 RESID 23 (N): CB 37.887 37.887 38.389 -0.502 RESID 23 (N): H 7.737 7.737 7.866 -0.129 RESID 24 (L): N 117.795 117.795 118.621 -0.826 RESID 24 (L): HA 4.010 4.010 4.119 -0.109 RESID 24 (L): CA 57.733 57.733 56.741 0.992 RESID 24 (L): CB 41.369 41.369 41.899 -0.530 RESID 24 (L): H 7.385 7.385 7.436 -0.051 RESID 25 (L): N 120.574 120.574 120.703 -0.129 RESID 25 (L): HA 3.961 3.961 4.268 -0.307 RESID 25 (L): CA 57.770 57.770 57.719 0.051 RESID 25 (L): CB 41.646 41.646 42.090 -0.444 RESID 25 (L): H 7.115 7.115 7.305 -0.190 RESID 26 (V): N 119.626 119.626 116.356 3.270 RESID 26 (V): HA 2.843 2.843 3.448 -0.605 RESID 26 (V): CA 65.743 65.743 65.458 0.285 RESID 26 (V): CB 30.577 30.577 29.700 0.877 RESID 26 (V): H 7.513 7.513 7.951 -0.438 RESID 27 (V): N 117.230 117.230 115.847 1.383 RESID 27 (V): HA 3.554 3.554 3.768 -0.214 RESID 27 (V): CA 65.759 65.759 65.456 0.303 RESID 27 (V): CB 31.638 31.638 30.436 1.202 RESID 27 (V): H 7.822 7.822 7.316 0.506 RESID 28 (R): N 118.438 118.438 119.820 -1.382 RESID 28 (R): HA 3.898 3.898 4.064 -0.166 RESID 28 (R): CA 58.939 58.939 58.828 0.111 RESID 28 (R): CB 30.990 30.990 30.099 0.891 RESID 28 (R): H 7.547 7.547 7.559 -0.012 RESID 29 (Y): N 112.829 112.829 116.266 -3.437 RESID 29 (Y): HA 4.844 4.844 4.796 0.048 RESID 29 (Y): CA 60.998 60.998 59.389 1.609 RESID 29 (Y): CB 40.847 40.847 38.337 2.510 RESID 29 (Y): H 7.791 7.791 7.454 0.337 RESID 30 (Q): N 123.084 123.084 121.376 1.708 RESID 30 (Q): HA 4.152 4.152 4.395 -0.243 RESID 30 (Q): CA 61.284 61.284 59.617 1.667 RESID 30 (Q): CB 26.877 26.877 28.599 -1.722 RESID 30 (Q): H 9.056 9.056 8.295 0.761 RESID 31 (H): N 122.297 122.297 118.474 3.823 RESID 31 (H): HA 4.476 4.476 4.509 -0.033 RESID 31 (H): CA 59.280 59.280 58.793 0.487 RESID 31 (H): CB 29.558 29.558 29.963 -0.405 RESID 31 (H): H 8.486 8.486 8.371 0.115 RESID 32 (K): N 122.300 122.300 119.206 3.094 RESID 32 (K): HA 4.081 4.081 4.035 0.046 RESID 32 (K): CA 58.919 58.919 59.489 -0.570 RESID 32 (K): CB 32.569 32.569 32.835 -0.266 RESID 32 (K): H 7.801 7.801 8.063 -0.262 RESID 33 (V): N 119.668 119.668 115.534 4.134 RESID 33 (V): HA 3.480 3.480 3.903 -0.423 RESID 33 (V): CA 66.912 66.912 64.904 2.008 RESID 33 (V): CB 31.020 31.020 31.090 -0.070 RESID 33 (V): H 8.773 8.773 8.675 0.098 RESID 34 (A): N 122.504 122.504 122.597 -0.093 RESID 34 (A): HA 3.766 3.766 4.022 -0.256 RESID 34 (A): CA 55.657 55.657 54.592 1.065 RESID 34 (A): CB 17.538 17.538 17.978 -0.440 RESID 34 (A): H 8.489 8.489 7.707 0.782 RESID 35 (S): N 113.320 113.320 114.418 -1.098 RESID 35 (S): HA 4.071 4.071 4.202 -0.131 RESID 35 (S): CA 61.635 61.635 61.125 0.510 RESID 35 (S): CB 62.638 62.638 62.930 -0.292 RESID 35 (S): H 7.903 7.903 7.488 0.415 RESID 36 (L): N 122.623 122.623 119.126 3.497 RESID 36 (L): HA 4.080 4.080 4.416 -0.336 RESID 36 (L): CA 57.752 57.752 57.698 0.054 RESID 36 (L): CB 42.334 42.334 41.668 0.666 RESID 36 (L): H 7.518 7.518 7.431 0.087 RESID 37 (V): N 113.939 113.939 119.774 -5.835 RESID 37 (V): HA 3.751 3.751 4.249 -0.498 RESID 37 (V): CA 65.776 65.776 63.825 1.951 RESID 37 (V): CB 31.320 31.320 31.077 0.243 RESID 37 (V): H 8.596 8.596 8.189 0.407 RESID 38 (S): N 116.049 116.049 115.898 0.151 RESID 38 (S): HA 4.265 4.265 4.395 -0.130 RESID 38 (S): CA 60.714 60.714 60.334 0.380 RESID 38 (S): CB 63.063 63.063 62.614 0.449 RESID 38 (S): H 8.179 8.179 7.580 0.599 RESID 39 (R): N 118.931 118.931 118.459 0.472 RESID 39 (R): HA 4.022 4.022 4.137 -0.115 RESID 39 (R): CA 57.401 57.401 57.147 0.254 RESID 39 (R): CB 29.566 29.566 30.236 -0.670 RESID 39 (R): H 7.292 7.292 7.268 0.024 RESID 40 (Y): N 114.038 114.038 116.593 -2.555 RESID 40 (Y): HA 4.502 4.502 4.626 -0.124 RESID 40 (Y): CA 58.976 58.976 58.383 0.593 RESID 40 (Y): CB 42.285 42.285 41.103 1.182 RESID 40 (Y): H 7.809 7.809 7.643 0.166 RESID 41 (V): N 112.714 112.714 113.204 -0.490 RESID 41 (V): HA 4.907 4.907 4.683 0.224 RESID 41 (V): CA 57.713 57.713 58.202 -0.489 RESID 41 (V): CB 32.855 32.855 33.526 -0.671 RESID 41 (V): H 7.353 7.353 7.639 -0.286 RESID 42 (P): HA 4.421 4.421 4.699 -0.278 RESID 42 (P): CA 62.479 62.479 62.635 -0.156 RESID 42 (P): CB 32.542 32.542 32.707 -0.165 RESID 43 (S): N 116.960 116.960 114.707 2.253 RESID 43 (S): HA 4.021 4.021 4.208 -0.188 RESID 43 (S): CA 61.940 61.940 60.141 1.799 RESID 43 (S): CB 58.147 58.147 62.815 -4.668 RESID 43 (S): H 8.647 8.647 8.486 0.161 RESID 44 (G): N 107.725 107.725 108.782 -1.057 RESID 44 (G): CA 46.165 46.165 45.668 0.497 RESID 44 (G): H 8.839 8.839 8.157 0.682 RESID 45 (D): N 117.523 117.523 119.861 -2.338 RESID 45 (D): HA 4.881 4.881 4.769 0.112 RESID 45 (D): CA 54.731 54.731 54.243 0.488 RESID 45 (D): CB 42.329 42.329 42.916 -0.588 RESID 45 (D): H 7.763 7.763 7.893 -0.130 RESID 46 (V): N 119.354 119.354 121.736 -2.382 RESID 46 (V): HA 3.251 3.251 3.916 -0.665 RESID 46 (V): CA 68.653 68.653 66.392 2.261 RESID 46 (V): CB 29.555 29.555 31.014 -1.459 RESID 46 (V): H 7.184 7.184 7.713 -0.529 RESID 47 (P): HA 4.134 4.134 4.316 -0.182 RESID 47 (P): CA 66.325 66.325 65.577 0.748 RESID 47 (P): CB 30.646 30.646 31.404 -0.758 RESID 48 (D): N 116.915 116.915 118.508 -1.593 RESID 48 (D): HA 4.406 4.406 4.513 -0.107 RESID 48 (D): CA 57.138 57.138 56.272 0.866 RESID 48 (D): CB 40.514 40.514 40.915 -0.401 RESID 48 (D): H 7.504 7.504 7.636 -0.132 RESID 49 (V): N 121.927 121.927 119.428 2.499 RESID 49 (V): HA 3.343 3.343 3.527 -0.184 RESID 49 (V): CA 66.090 66.090 65.536 0.554 RESID 49 (V): CB 30.616 30.616 31.679 -1.063 RESID 49 (V): H 7.759 7.759 7.266 0.493 RESID 50 (V): N 120.541 120.541 119.980 0.561 RESID 50 (V): HA 3.230 3.230 3.379 -0.149 RESID 50 (V): CA 67.236 67.236 66.061 1.175 RESID 50 (V): CB 31.468 31.468 30.975 0.493 RESID 50 (V): H 8.706 8.706 7.508 1.198 RESID 51 (Q): N 116.338 116.338 119.712 -3.374 RESID 51 (Q): HA 4.228 4.228 4.144 0.084 RESID 51 (Q): CA 59.226 59.226 59.291 -0.065 RESID 51 (Q): CB 28.364 28.364 28.635 -0.271 RESID 51 (Q): H 7.753 7.753 7.528 0.225 RESID 52 (E): N 119.610 119.610 119.984 -0.374 RESID 52 (E): HA 4.093 4.093 4.104 -0.011 RESID 52 (E): CA 59.077 59.077 58.943 0.134 RESID 52 (E): CB 28.924 28.924 29.555 -0.631 RESID 52 (E): H 7.980 7.980 8.118 -0.138 RESID 53 (A): N 121.821 121.821 121.216 0.605 RESID 53 (A): HA 3.914 3.914 4.120 -0.206 RESID 53 (A): CA 55.080 55.080 54.742 0.338 RESID 53 (A): CB 16.773 16.773 18.237 -1.464 RESID 53 (A): H 8.710 8.710 7.626 1.084 RESID 54 (F): N 114.149 114.149 117.681 -3.532 RESID 54 (F): HA 4.449 4.449 4.686 -0.237 RESID 54 (F): CA 63.361 63.361 59.196 4.165 RESID 54 (F): CB 38.747 38.747 39.028 -0.281 RESID 54 (F): H 8.039 8.039 7.248 0.791 RESID 55 (I): N 122.502 122.502 120.502 2.000 RESID 55 (I): HA 3.956 3.956 3.802 0.154 RESID 55 (I): CA 64.891 64.891 65.601 -0.710 RESID 55 (I): CB 37.487 37.487 37.924 -0.437 RESID 55 (I): H 8.213 8.213 8.529 -0.316 RESID 56 (K): N 120.433 120.433 120.170 0.263 RESID 56 (K): HA 3.879 3.879 4.137 -0.258 RESID 56 (K): CA 59.203 59.203 59.191 0.012 RESID 56 (K): CB 31.382 31.382 32.580 -1.198 RESID 56 (K): H 8.500 8.500 8.205 0.295 RESID 57 (A): N 121.318 121.318 122.492 -1.174 RESID 57 (A): HA 4.023 4.023 4.150 -0.127 RESID 57 (A): CA 54.768 54.768 55.087 -0.319 RESID 57 (A): CB 17.986 17.986 18.604 -0.618 RESID 57 (A): H 8.542 8.542 7.821 0.721 RESID 58 (Y): N 117.483 117.483 119.382 -1.899 RESID 58 (Y): HA 3.629 3.629 3.749 -0.120 RESID 58 (Y): CA 61.601 61.601 61.235 0.366 RESID 58 (Y): CB 37.707 37.707 38.072 -0.365 RESID 58 (Y): H 8.447 8.447 7.938 0.509 RESID 59 (R): N 116.176 116.176 118.602 -2.426 RESID 59 (R): HA 3.896 3.896 3.965 -0.069 RESID 59 (R): CA 58.265 58.265 58.504 -0.239 RESID 59 (R): CB 30.045 30.045 30.139 -0.094 RESID 59 (R): H 8.128 8.128 7.694 0.434 RESID 60 (A): N 119.750 119.750 120.092 -0.342 RESID 60 (A): HA 4.773 4.773 4.429 0.344 RESID 60 (A): CA 51.517 51.517 53.076 -1.559 RESID 60 (A): CB 19.135 19.135 19.026 0.109 RESID 60 (A): H 7.881 7.881 7.558 0.323 RESID 61 (L): N 124.006 124.006 120.916 3.090 RESID 61 (L): HA 4.100 4.100 4.053 0.047 RESID 61 (L): CA 58.031 58.031 57.083 0.948 RESID 61 (L): CB 42.026 42.026 42.117 -0.091 RESID 61 (L): H 7.582 7.582 8.037 -0.455 RESID 62 (D): N 117.570 117.570 118.323 -0.753 RESID 62 (D): HA 4.326 4.326 4.398 -0.072 RESID 62 (D): CA 56.466 56.466 55.889 0.577 RESID 62 (D): CB 39.677 39.677 40.719 -1.042 RESID 62 (D): H 8.503 8.503 7.842 0.661 RESID 63 (S): N 112.949 112.949 112.769 0.180 RESID 63 (S): HA 4.451 4.451 4.574 -0.123 RESID 63 (S): CA 58.356 58.356 57.375 0.981 RESID 63 (S): CB 64.568 64.568 64.297 0.271 RESID 63 (S): H 8.295 8.295 7.487 0.808 RESID 64 (F): N 124.863 124.863 124.713 0.150 RESID 64 (F): HA 4.171 4.171 4.232 -0.061 RESID 64 (F): CA 57.702 57.702 58.398 -0.695 RESID 64 (F): CB 37.881 37.881 39.393 -1.512 RESID 64 (F): H 7.564 7.564 7.455 0.109 RESID 65 (R): N 127.111 127.111 122.737 4.374 RESID 65 (R): HA 4.195 4.195 4.095 0.100 RESID 65 (R): CA 54.515 54.515 55.084 -0.569 RESID 65 (R): CB 30.465 30.465 31.064 -0.599 RESID 65 (R): H 8.242 8.242 8.076 0.166 RESID 66 (G): N 104.341 104.341 106.904 -2.563 RESID 66 (G): CA 46.157 46.157 44.953 1.204 RESID 66 (G): H 5.936 5.936 5.813 0.123 RESID 67 (D): N 117.451 117.451 118.702 -1.251 RESID 67 (D): HA 4.370 4.370 4.456 -0.086 RESID 67 (D): CA 53.900 53.900 55.026 -1.126 RESID 67 (D): CB 39.634 39.634 41.007 -1.373 RESID 67 (D): H 8.128 8.128 8.027 0.101 RESID 68 (S): N 112.731 112.731 112.038 0.693 RESID 68 (S): HA 4.545 4.545 4.600 -0.055 RESID 68 (S): CA 56.581 56.581 56.547 0.034 RESID 68 (S): CB 66.045 66.045 64.842 1.203 RESID 68 (S): H 7.584 7.584 7.531 0.053 RESID 69 (A): N 122.244 122.244 123.989 -1.745 RESID 69 (A): HA 4.420 4.420 4.327 0.093 RESID 69 (A): CA 52.389 52.389 52.116 0.273 RESID 69 (A): CB 18.257 18.257 19.332 -1.075 RESID 69 (A): H 8.469 8.469 8.416 0.053 RESID 70 (F): N 125.361 125.361 123.980 1.381 RESID 70 (F): HA 3.899 3.899 3.969 -0.070 RESID 70 (F): CA 61.855 61.855 61.462 0.393 RESID 70 (F): CB 38.164 38.164 39.658 -1.494 RESID 70 (F): H 9.250 9.250 9.276 -0.026 RESID 71 (Y): N 114.896 114.896 115.241 -0.345 RESID 71 (Y): HA 3.247 3.247 3.806 -0.559 RESID 71 (Y): CA 60.095 60.095 60.101 -0.006 RESID 71 (Y): CB 35.773 35.773 36.450 -0.677 RESID 71 (Y): H 8.315 8.315 8.255 0.060 RESID 72 (T): N 115.281 115.281 117.578 -2.297 RESID 72 (T): HA 3.477 3.477 3.729 -0.252 RESID 72 (T): CA 65.532 65.532 67.013 -1.482 RESID 72 (T): CB 68.433 68.433 67.975 0.458 RESID 72 (T): H 5.906 5.906 6.771 -0.865 RESID 73 (W): N 123.677 123.677 122.637 1.040 RESID 73 (W): HA 3.905 3.905 4.288 -0.383 RESID 73 (W): CA 61.371 61.371 60.406 0.965 RESID 73 (W): CB 28.997 28.997 29.376 -0.379 RESID 73 (W): H 7.083 7.083 7.512 -0.429 RESID 74 (L): N 120.351 120.351 120.361 -0.010 RESID 74 (L): HA 3.217 3.217 3.720 -0.503 RESID 74 (L): CA 56.839 56.839 56.202 0.637 RESID 74 (L): CB 41.119 41.119 41.412 -0.293 RESID 74 (L): H 8.175 8.175 7.675 0.500 RESID 75 (Y): N 118.772 118.772 117.028 1.744 RESID 75 (Y): HA 3.886 3.886 4.128 -0.242 RESID 75 (Y): CA 58.091 58.091 58.601 -0.510 RESID 75 (Y): CB 36.073 36.073 37.388 -1.315 RESID 75 (Y): H 8.632 8.632 7.962 0.670 RESID 76 (R): N 118.716 118.716 116.901 1.815 RESID 76 (R): HA 3.811 3.811 4.083 -0.272 RESID 76 (R): CA 59.508 59.508 57.125 2.383 RESID 76 (R): CB 27.174 27.174 29.407 -2.233 RESID 76 (R): H 7.322 7.322 7.470 -0.148 RESID 77 (I): N 119.825 119.825 119.861 -0.036 RESID 77 (I): HA 3.410 3.410 3.685 -0.275 RESID 77 (I): CA 64.284 64.284 62.463 1.821 RESID 77 (I): CB 37.244 37.244 36.259 0.985 RESID 77 (I): H 6.962 6.962 7.318 -0.356 RESID 78 (A): N 125.399 125.399 122.835 2.564 RESID 78 (A): HA 3.606 3.606 4.029 -0.423 RESID 78 (A): CA 55.641 55.641 54.709 0.932 RESID 78 (A): CB 18.236 18.236 18.484 -0.248 RESID 78 (A): H 8.718 8.718 7.484 1.234 RESID 79 (V): N 117.922 117.922 117.934 -0.012 RESID 79 (V): HA 3.068 3.068 3.410 -0.342 RESID 79 (V): CA 67.057 67.057 64.437 2.620 RESID 79 (V): CB 31.370 31.370 31.930 -0.560 RESID 79 (V): H 8.312 8.312 7.510 0.802 RESID 80 (N): N 117.896 117.896 117.774 0.122 RESID 80 (N): HA 4.170 4.170 4.523 -0.353 RESID 80 (N): CA 56.242 56.242 55.668 0.574 RESID 80 (N): CB 37.888 37.888 37.972 -0.084 RESID 80 (N): H 7.845 7.845 7.761 0.084 RESID 81 (T): N 116.982 116.982 116.937 0.045 RESID 81 (T): HA 3.769 3.769 4.129 -0.360 RESID 81 (T): CA 66.887 66.887 66.222 0.666 RESID 81 (T): CB 68.135 68.135 68.510 -0.375 RESID 81 (T): H 8.199 8.199 7.456 0.743 RESID 82 (A): N 124.705 124.705 123.950 0.755 RESID 82 (A): HA 3.800 3.800 4.006 -0.206 RESID 82 (A): CA 55.079 55.079 54.908 0.171 RESID 82 (A): CB 18.012 18.012 18.133 -0.121 RESID 82 (A): H 8.104 8.104 7.546 0.558 RESID 83 (K): N 115.777 115.777 116.693 -0.916 RESID 83 (K): HA 4.165 4.165 4.055 0.110 RESID 83 (K): CA 56.256 56.256 59.318 -3.062 RESID 83 (K): CB 31.906 31.906 32.363 -0.457 RESID 83 (K): H 8.257 8.257 7.634 0.623 RESID 84 (N): N 116.514 116.514 117.814 -1.300 RESID 84 (N): HA 4.494 4.494 4.563 -0.069 RESID 84 (N): CA 55.013 55.013 54.856 0.157 RESID 84 (N): CB 38.672 38.672 38.594 0.078 RESID 84 (N): H 7.770 7.770 7.643 0.127 RESID 85 (Y): N 122.857 122.857 121.061 1.796 RESID 85 (Y): HA 4.154 4.154 4.291 -0.137 RESID 85 (Y): CA 61.126 61.126 61.508 -0.382 RESID 85 (Y): CB 38.175 38.175 38.910 -0.735 RESID 85 (Y): H 7.895 7.895 7.823 0.072 RESID 86 (L): N 119.289 119.289 117.376 1.913 RESID 86 (L): HA 4.014 4.014 4.090 -0.076 RESID 86 (L): CA 57.177 57.177 57.116 0.061 RESID 86 (L): CB 41.702 41.702 42.209 -0.506 RESID 86 (L): H 7.790 7.790 7.718 0.072 RESID 87 (V): N 118.882 118.882 115.508 3.374 RESID 87 (V): HA 3.789 3.789 3.978 -0.189 RESID 87 (V): CA 64.856 64.856 64.546 0.310 RESID 87 (V): CB 31.934 31.934 30.754 1.180 RESID 87 (V): H 7.680 7.680 7.415 0.265 RESID 88 (A): N 123.754 123.754 121.720 2.034 RESID 88 (A): HA 4.085 4.085 4.093 -0.008 RESID 88 (A): CA 53.879 53.879 54.102 -0.223 RESID 88 (A): CB 18.287 18.287 18.654 -0.367 RESID 88 (A): H 7.972 7.972 7.343 0.629 RESID 89 (Q): N 116.479 116.479 113.429 3.050 RESID 89 (Q): HA 4.042 4.042 4.370 -0.328 RESID 89 (Q): CA 56.515 56.515 55.902 0.613 RESID 89 (Q): CB 29.054 29.054 29.607 -0.553 RESID 89 (Q): H 7.946 7.946 7.582 0.364 RESID 90 (G): N 107.603 107.603 109.824 -2.221 RESID 90 (G): CA 45.563 45.563 45.874 -0.311 RESID 90 (G): H 7.999 7.999 7.940 0.059 RESID 91 (R): N 119.511 119.511 119.084 0.427 RESID 91 (R): HA 4.278 4.278 4.313 -0.035 RESID 91 (R): CA 55.967 55.967 56.204 -0.237 RESID 91 (R): CB 31.151 31.151 30.059 1.091 RESID 91 (R): H 7.837 7.837 7.645 0.192 RESID 92 (R): N 120.571 120.571 119.370 1.201 RESID 92 (R): HA 4.229 4.229 4.258 -0.029 RESID 92 (R): CA 56.322 56.322 57.976 -1.654 RESID 92 (R): CB 30.481 30.481 30.939 -0.458 RESID 92 (R): H 8.035 8.035 7.544 0.491 RESID 93 (L): N 122.014 122.014 118.142 3.872 RESID 93 (L): HA 4.219 4.219 4.511 -0.292 RESID 93 (L): CA 56.360 56.360 54.361 1.999 RESID 93 (L): CB 42.290 42.290 43.305 -1.015 RESID 93 (L): H 8.136 8.136 7.325 0.811 RESID 94 (E): N 120.835 120.835 118.217 2.618 RESID 94 (E): HA 4.238 4.238 4.579 -0.341 RESID 94 (E): CA 56.275 56.275 54.840 1.435 RESID 94 (E): CB 29.198 29.198 32.783 -3.585 RESID 94 (E): H 8.212 8.212 7.609 0.603 RESID 95 (L): N 122.207 122.207 122.072 0.135 RESID 95 (L): HA 4.289 4.289 4.005 0.284 RESID 95 (L): CA 55.350 55.350 56.340 -0.990 RESID 95 (L): CB 42.072 42.072 41.787 0.285 RESID 95 (L): H 8.055 8.055 8.731 -0.676 RESID 96 (V): N 121.465 121.465 118.223 3.242 RESID 96 (V): HA 4.287 4.287 4.399 -0.112 RESID 96 (V): CA 55.222 55.222 58.861 -3.639 RESID 96 (V): CB 32.434 32.434 34.824 -2.390 RESID 96 (V): H 7.862 7.862 7.491 0.371 RESID 97 (P): HA 4.350 4.350 4.590 -0.240 RESID 97 (P): CA 63.059 63.059 63.057 0.002 RESID 97 (P): CB 31.840 31.840 32.554 -0.714 RESID 98 (R): N 121.912 121.912 118.403 3.509 RESID 98 (R): CA 59.001 59.001 55.456 3.545 RESID 98 (R): CB 33.200 33.200 31.719 1.481 RESID 98 (R): H 8.432 8.432 8.276 0.156 RESID 99 (G): N 109.968 109.968 108.524 1.444 RESID 99 (G): CA 47.700 47.700 44.495 3.204 RESID 99 (G): H 8.430 8.430 8.800 -0.370 RESID 100 (S): N 115.520 115.520 113.955 1.565 RESID 100 (S): CA 60.831 60.831 57.760 3.071 RESID 100 (S): CB 66.378 66.378 64.783 1.595 RESID 100 (S): H 8.115 8.115 8.819 -0.704 RESID 101 (H): N 121.084 121.084 119.922 1.162 RESID 101 (H): CA 64.846 64.846 55.539 9.307 RESID 101 (H): CB 35.097 35.097 30.878 4.219 RESID 101 (H): H 8.090 8.090 8.823 -0.733 RESID 102 (H): N 123.773 123.773 117.696 6.077 RESID 102 (H): CA 58.566 58.566 55.913 2.653 RESID 102 (H): CB 32.746 32.746 29.813 2.933 RESID 102 (H): H 8.332 8.332 7.530 0.802 RESID 103 (H): N 120.819 120.819 116.855 3.964 RESID 103 (H): CA 58.566 58.566 54.689 3.877 RESID 103 (H): CB 32.746 32.746 31.695 1.051 RESID 103 (H): H 8.234 8.234 7.327 0.907 RESID 104 (H): N 125.271 125.271 120.329 4.942 RESID 104 (H): CA 59.771 59.771 55.132 4.639 RESID 104 (H): CB 32.682 32.682 31.449 1.233 RESID 104 (H): H 8.032 8.032 8.004 0.028 N HA C CA CB H RESID 5 (L): 1.270 -0.250 ----- -0.595 -1.443 -0.026 RESID 6 (T): -0.766 -0.268 ----- -0.259 -2.297 -0.247 RESID 7 (D): -0.895 -0.033 ----- 0.059 -0.881 -0.076 RESID 8 (Q): -3.151 -0.309 ----- 1.023 -0.258 -0.104 RESID 9 (V): 1.475 -0.235 ----- 1.745 -0.328 -0.157 RESID 10 (L): -1.884 -0.227 ----- -0.095 -0.321 -0.545 RESID 11 (V): 0.685 0.196 ----- -6.696 -0.209 1.041 RESID 12 (E): -1.272 0.009 ----- 0.494 -0.472 0.371 RESID 13 (R): -2.205 -0.080 ----- 0.411 -2.864 -0.064 RESID 14 (V): 6.412 -0.577 ----- 1.497 -0.219 0.882 RESID 15 (Q): 1.149 -0.145 ----- 0.768 -0.630 0.993 RESID 16 (K): -0.707 0.021 ----- -0.133 -0.205 0.134 RESID 17 (G): -0.675 ----- ----- 0.477 ----- 0.333 RESID 18 (D): -1.834 -0.127 ----- -0.924 0.573 0.205 RESID 19 (Q): -0.369 0.049 ----- -0.027 -0.609 0.180 RESID 20 (K): 1.628 -0.004 ----- -0.051 -0.388 0.031 RESID 21 (A): 0.692 -0.280 ----- 0.327 0.222 -0.342 RESID 22 (F): -2.654 -0.161 ----- 0.711 -1.500 -0.249 RESID 23 (N): -3.053 -0.067 ----- -0.345 -0.502 -0.129 RESID 24 (L): -0.826 -0.109 ----- 0.992 -0.530 -0.051 RESID 25 (L): -0.129 -0.307 ----- 0.051 -0.444 -0.190 RESID 26 (V): 3.270 -0.605 ----- 0.285 0.877 -0.438 RESID 27 (V): 1.383 -0.214 ----- 0.303 1.202 0.506 RESID 28 (R): -1.382 -0.166 ----- 0.111 0.891 -0.012 RESID 29 (Y): -3.437 0.048 ----- 1.609 2.510 0.337 RESID 30 (Q): 1.708 -0.243 ----- 1.667 -1.722 0.761 RESID 31 (H): 3.823 -0.033 ----- 0.487 -0.405 0.115 RESID 32 (K): 3.094 0.046 ----- -0.570 -0.266 -0.262 RESID 33 (V): 4.134 -0.423 ----- 2.008 -0.070 0.098 RESID 34 (A): -0.093 -0.256 ----- 1.065 -0.440 0.782 RESID 35 (S): -1.098 -0.131 ----- 0.510 -0.292 0.415 RESID 36 (L): 3.497 -0.336 ----- 0.054 0.666 0.087 RESID 37 (V): -5.835 -0.498 ----- 1.951 0.243 0.407 RESID 38 (S): 0.151 -0.130 ----- 0.380 0.449 0.599 RESID 39 (R): 0.472 -0.115 ----- 0.254 -0.670 0.024 RESID 40 (Y): -2.555 -0.124 ----- 0.593 1.182 0.166 RESID 41 (V): -0.490 0.224 ----- -0.489 -0.671 -0.286 RESID 42 (P): ----- -0.278 ----- -0.156 -0.165 ----- RESID 43 (S): 2.253 -0.188 ----- 1.799 -4.668 0.161 RESID 44 (G): -1.057 ----- ----- 0.497 ----- 0.682 RESID 45 (D): -2.338 0.112 ----- 0.488 -0.588 -0.130 RESID 46 (V): -2.382 -0.665 ----- 2.261 -1.459 -0.529 RESID 47 (P): ----- -0.182 ----- 0.748 -0.758 ----- RESID 48 (D): -1.593 -0.107 ----- 0.866 -0.401 -0.132 RESID 49 (V): 2.499 -0.184 ----- 0.554 -1.063 0.493 RESID 50 (V): 0.561 -0.149 ----- 1.175 0.493 1.198 RESID 51 (Q): -3.374 0.084 ----- -0.065 -0.271 0.225 RESID 52 (E): -0.374 -0.011 ----- 0.134 -0.631 -0.138 RESID 53 (A): 0.605 -0.206 ----- 0.338 -1.464 1.084 RESID 54 (F): -3.532 -0.237 ----- 4.165 -0.281 0.791 RESID 55 (I): 2.000 0.154 ----- -0.710 -0.437 -0.316 RESID 56 (K): 0.263 -0.258 ----- 0.012 -1.198 0.295 RESID 57 (A): -1.174 -0.127 ----- -0.319 -0.618 0.721 RESID 58 (Y): -1.899 -0.120 ----- 0.366 -0.365 0.509 RESID 59 (R): -2.426 -0.069 ----- -0.239 -0.094 0.434 RESID 60 (A): -0.342 0.344 ----- -1.559 0.109 0.323 RESID 61 (L): 3.090 0.047 ----- 0.948 -0.091 -0.455 RESID 62 (D): -0.753 -0.072 ----- 0.577 -1.042 0.661 RESID 63 (S): 0.180 -0.123 ----- 0.981 0.271 0.808 RESID 64 (F): 0.150 -0.061 ----- -0.695 -1.512 0.109 RESID 65 (R): 4.374 0.100 ----- -0.569 -0.599 0.166 RESID 66 (G): -2.563 ----- ----- 1.204 ----- 0.123 RESID 67 (D): -1.251 -0.086 ----- -1.126 -1.373 0.101 RESID 68 (S): 0.693 -0.055 ----- 0.034 1.203 0.053 RESID 69 (A): -1.745 0.093 ----- 0.273 -1.075 0.053 RESID 70 (F): 1.381 -0.070 ----- 0.393 -1.494 -0.026 RESID 71 (Y): -0.345 -0.559 ----- -0.006 -0.677 0.060 RESID 72 (T): -2.297 -0.252 ----- -1.482 0.458 -0.865 RESID 73 (W): 1.040 -0.383 ----- 0.965 -0.379 -0.429 RESID 74 (L): -0.010 -0.503 ----- 0.637 -0.293 0.500 RESID 75 (Y): 1.744 -0.242 ----- -0.510 -1.315 0.670 RESID 76 (R): 1.815 -0.272 ----- 2.383 -2.233 -0.148 RESID 77 (I): -0.036 -0.275 ----- 1.821 0.985 -0.356 RESID 78 (A): 2.564 -0.423 ----- 0.932 -0.248 1.234 RESID 79 (V): -0.012 -0.342 ----- 2.620 -0.560 0.802 RESID 80 (N): 0.122 -0.353 ----- 0.574 -0.084 0.084 RESID 81 (T): 0.045 -0.360 ----- 0.666 -0.375 0.743 RESID 82 (A): 0.755 -0.206 ----- 0.171 -0.121 0.558 RESID 83 (K): -0.916 0.110 ----- -3.062 -0.457 0.623 RESID 84 (N): -1.300 -0.069 ----- 0.157 0.078 0.127 RESID 85 (Y): 1.796 -0.137 ----- -0.382 -0.735 0.072 RESID 86 (L): 1.913 -0.076 ----- 0.061 -0.506 0.072 RESID 87 (V): 3.374 -0.189 ----- 0.310 1.180 0.265 RESID 88 (A): 2.034 -0.008 ----- -0.223 -0.367 0.629 RESID 89 (Q): 3.050 -0.328 ----- 0.613 -0.553 0.364 RESID 90 (G): -2.221 ----- ----- -0.311 ----- 0.059 RESID 91 (R): 0.427 -0.035 ----- -0.237 1.091 0.192 RESID 92 (R): 1.201 -0.029 ----- -1.654 -0.458 0.491 RESID 93 (L): 3.872 -0.292 ----- 1.999 -1.015 0.811 RESID 94 (E): 2.618 -0.341 ----- 1.435 -3.585 0.603 RESID 95 (L): 0.135 0.284 ----- -0.990 0.285 -0.676 RESID 96 (V): 3.242 -0.112 ----- -3.639 -2.390 0.371 RESID 97 (P): ----- -0.240 ----- 0.002 -0.714 ----- RESID 98 (R): 3.509 ----- ----- 3.545 1.481 0.156 RESID 99 (G): 1.444 ----- ----- 3.204 ----- -0.370 RESID 100 (S): 1.565 ----- ----- 3.071 1.595 -0.704 RESID 101 (H): 1.162 ----- ----- 9.307 4.219 -0.733 RESID 102 (H): 6.077 ----- ----- 2.653 2.933 0.802 RESID 103 (H): 3.964 ----- ----- 3.877 1.051 0.907 RESID 104 (H): 4.942 ----- ----- 4.639 1.233 0.028 DATA CS_STAT_INFO N RMS: 2.294 ppm Count: 98 Average Difference: -0.379 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 98 Average Difference: 0.128 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.804 ppm Count: 101 Average Difference: -0.558 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 96 Average Difference: 0.318 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 98 Average Difference: -0.199 +/- 0.454 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 119.018 2.818 RESID 4 (Q): HA 4.292 4.292 4.653 -0.361 RESID 4 (Q): CA 56.432 56.432 54.902 1.530 RESID 4 (Q): CB 30.169 30.169 31.198 -1.029 RESID 4 (Q): H 8.497 8.497 7.854 0.643 RESID 5 (L): N 124.114 124.114 120.570 3.544 RESID 5 (L): HA 4.534 4.534 4.598 -0.064 RESID 5 (L): CA 53.594 53.594 54.763 -1.169 RESID 5 (L): CB 41.733 41.733 42.395 -0.662 RESID 5 (L): H 8.542 8.542 8.510 0.032 RESID 6 (T): N 114.474 114.474 114.798 -0.324 RESID 6 (T): HA 4.322 4.322 4.556 -0.234 RESID 6 (T): CA 60.949 60.949 60.797 0.152 RESID 6 (T): CB 70.373 70.373 72.548 -2.175 RESID 6 (T): H 7.954 7.954 8.039 -0.085 RESID 7 (D): N 120.521 120.521 121.286 -0.765 RESID 7 (D): HA 4.082 4.082 4.078 0.004 RESID 7 (D): CA 57.440 57.440 57.097 0.343 RESID 7 (D): CB 39.539 39.539 40.271 -0.732 RESID 7 (D): H 8.937 8.937 9.004 -0.067 RESID 8 (Q): N 116.091 116.091 119.257 -3.166 RESID 8 (Q): HA 3.819 3.819 4.129 -0.310 RESID 8 (Q): CA 59.484 59.484 58.450 1.034 RESID 8 (Q): CB 27.807 27.807 28.063 -0.256 RESID 8 (Q): H 8.410 8.410 8.474 -0.064 RESID 9 (V): N 120.140 120.140 119.290 0.850 RESID 9 (V): HA 3.706 3.706 4.154 -0.448 RESID 9 (V): CA 65.917 65.917 63.878 2.039 RESID 9 (V): CB 31.328 31.328 31.649 -0.321 RESID 9 (V): H 7.410 7.410 7.582 -0.172 RESID 10 (L): N 119.430 119.430 121.272 -1.842 RESID 10 (L): HA 3.891 3.891 4.097 -0.206 RESID 10 (L): CA 58.097 58.097 58.200 -0.103 RESID 10 (L): CB 41.140 41.140 41.415 -0.275 RESID 10 (L): H 7.752 7.752 8.224 -0.472 RESID 11 (V): N 119.067 119.067 118.243 0.824 RESID 11 (V): HA 3.832 3.832 3.586 0.246 RESID 11 (V): CA 59.388 59.388 65.924 -6.536 RESID 11 (V): CB 31.333 31.333 31.428 -0.095 RESID 11 (V): H 8.597 8.597 7.474 1.123 RESID 12 (E): N 118.911 118.911 120.359 -1.448 RESID 12 (E): HA 4.022 4.022 4.017 0.005 RESID 12 (E): CA 59.513 59.513 59.097 0.416 RESID 12 (E): CB 28.959 28.959 29.445 -0.486 RESID 12 (E): H 7.849 7.849 7.455 0.394 RESID 13 (R): N 117.446 117.446 119.637 -2.191 RESID 13 (R): HA 4.003 4.003 4.075 -0.072 RESID 13 (R): CA 59.782 59.782 59.343 0.439 RESID 13 (R): CB 27.471 27.471 30.393 -2.922 RESID 13 (R): H 7.964 7.964 8.037 -0.073 RESID 14 (V): N 121.785 121.785 114.828 6.957 RESID 14 (V): HA 3.741 3.741 4.263 -0.522 RESID 14 (V): CA 66.155 66.155 64.921 1.234 RESID 14 (V): CB 31.357 31.357 31.300 0.057 RESID 14 (V): H 8.408 8.408 7.461 0.947 RESID 15 (Q): N 120.193 120.193 117.634 2.559 RESID 15 (Q): HA 4.058 4.058 4.168 -0.110 RESID 15 (Q): CA 58.467 58.467 57.214 1.254 RESID 15 (Q): CB 28.006 28.006 28.633 -0.627 RESID 15 (Q): H 8.597 8.597 7.420 1.177 RESID 16 (K): N 117.100 117.100 117.699 -0.599 RESID 16 (K): HA 4.358 4.358 4.293 0.065 RESID 16 (K): CA 55.965 55.965 55.871 0.094 RESID 16 (K): CB 32.208 32.208 31.985 0.223 RESID 16 (K): H 7.578 7.578 7.463 0.115 RESID 17 (G): N 107.064 107.064 107.443 -0.379 RESID 17 (G): CA 45.276 45.276 44.845 0.431 RESID 17 (G): H 7.908 7.908 7.521 0.387 RESID 18 (D): N 121.345 121.345 123.254 -1.909 RESID 18 (D): HA 4.738 4.738 4.808 -0.070 RESID 18 (D): CA 52.973 52.973 54.176 -1.203 RESID 18 (D): CB 40.799 40.799 40.110 0.689 RESID 18 (D): H 8.141 8.141 7.851 0.290 RESID 19 (Q): N 125.111 125.111 125.601 -0.490 RESID 19 (Q): HA 4.131 4.131 4.073 0.058 RESID 19 (Q): CA 58.628 58.628 58.639 -0.011 RESID 19 (Q): CB 28.362 28.362 28.931 -0.569 RESID 19 (Q): H 8.442 8.442 8.127 0.315 RESID 20 (K): N 119.275 119.275 117.750 1.525 RESID 20 (K): HA 4.119 4.119 4.110 0.009 RESID 20 (K): CA 58.550 58.550 58.637 -0.087 RESID 20 (K): CB 31.343 31.343 31.727 -0.384 RESID 20 (K): H 8.327 8.327 8.291 0.036 RESID 21 (A): N 121.620 121.620 120.798 0.822 RESID 21 (A): HA 3.993 3.993 4.274 -0.281 RESID 21 (A): CA 54.323 54.323 53.954 0.369 RESID 21 (A): CB 18.569 18.569 18.362 0.207 RESID 21 (A): H 7.494 7.494 7.858 -0.364 RESID 22 (F): N 117.609 117.609 120.271 -2.662 RESID 22 (F): HA 4.038 4.038 4.194 -0.156 RESID 22 (F): CA 61.597 61.597 60.684 0.913 RESID 22 (F): CB 38.194 38.194 39.733 -1.539 RESID 22 (F): H 7.762 7.762 7.970 -0.208 RESID 23 (N): N 115.810 115.810 118.892 -3.082 RESID 23 (N): HA 4.170 4.170 4.224 -0.054 RESID 23 (N): CA 56.208 56.208 56.566 -0.358 RESID 23 (N): CB 37.887 37.887 38.397 -0.510 RESID 23 (N): H 7.737 7.737 7.897 -0.160 RESID 24 (L): N 117.795 117.795 118.558 -0.763 RESID 24 (L): HA 4.010 4.010 4.118 -0.108 RESID 24 (L): CA 57.733 57.733 56.732 1.001 RESID 24 (L): CB 41.369 41.369 41.898 -0.528 RESID 24 (L): H 7.385 7.385 7.431 -0.046 RESID 25 (L): N 120.574 120.574 120.815 -0.241 RESID 25 (L): HA 3.961 3.961 4.244 -0.283 RESID 25 (L): CA 57.770 57.770 57.587 0.183 RESID 25 (L): CB 41.646 41.646 42.181 -0.535 RESID 25 (L): H 7.115 7.115 7.278 -0.163 RESID 26 (V): N 119.626 119.626 115.289 4.337 RESID 26 (V): HA 2.843 2.843 3.333 -0.490 RESID 26 (V): CA 65.743 65.743 65.466 0.277 RESID 26 (V): CB 30.577 30.577 30.506 0.071 RESID 26 (V): H 7.513 7.513 7.868 -0.355 RESID 27 (V): N 117.230 117.230 115.826 1.404 RESID 27 (V): HA 3.554 3.554 3.755 -0.201 RESID 27 (V): CA 65.759 65.759 65.043 0.716 RESID 27 (V): CB 31.638 31.638 30.902 0.736 RESID 27 (V): H 7.822 7.822 7.291 0.531 RESID 28 (R): N 118.438 118.438 119.850 -1.412 RESID 28 (R): HA 3.898 3.898 4.061 -0.163 RESID 28 (R): CA 58.939 58.939 58.784 0.155 RESID 28 (R): CB 30.990 30.990 30.133 0.857 RESID 28 (R): H 7.547 7.547 7.569 -0.022 RESID 29 (Y): N 112.829 112.829 116.120 -3.291 RESID 29 (Y): HA 4.844 4.844 4.788 0.056 RESID 29 (Y): CA 60.998 60.998 59.376 1.623 RESID 29 (Y): CB 40.847 40.847 38.301 2.546 RESID 29 (Y): H 7.791 7.791 7.455 0.336 RESID 30 (Q): N 123.084 123.084 121.304 1.780 RESID 30 (Q): HA 4.152 4.152 4.410 -0.258 RESID 30 (Q): CA 61.284 61.284 59.617 1.667 RESID 30 (Q): CB 26.877 26.877 28.584 -1.707 RESID 30 (Q): H 9.056 9.056 8.300 0.756 RESID 31 (H): N 122.297 122.297 118.055 4.242 RESID 31 (H): HA 4.476 4.476 4.513 -0.037 RESID 31 (H): CA 59.280 59.280 58.964 0.316 RESID 31 (H): CB 29.558 29.558 30.123 -0.565 RESID 31 (H): H 8.486 8.486 8.299 0.187 RESID 32 (K): N 122.300 122.300 119.046 3.254 RESID 32 (K): HA 4.081 4.081 4.020 0.061 RESID 32 (K): CA 58.919 58.919 59.279 -0.360 RESID 32 (K): CB 32.569 32.569 32.944 -0.376 RESID 32 (K): H 7.801 7.801 8.012 -0.211 RESID 33 (V): N 119.668 119.668 114.608 5.060 RESID 33 (V): HA 3.480 3.480 3.897 -0.417 RESID 33 (V): CA 66.912 66.912 65.156 1.756 RESID 33 (V): CB 31.020 31.020 31.747 -0.727 RESID 33 (V): H 8.773 8.773 8.681 0.092 RESID 34 (A): N 122.504 122.504 122.042 0.462 RESID 34 (A): HA 3.766 3.766 4.016 -0.250 RESID 34 (A): CA 55.657 55.657 54.525 1.132 RESID 34 (A): CB 17.538 17.538 18.072 -0.534 RESID 34 (A): H 8.489 8.489 7.837 0.652 RESID 35 (S): N 113.320 113.320 113.893 -0.573 RESID 35 (S): HA 4.071 4.071 4.174 -0.103 RESID 35 (S): CA 61.635 61.635 60.525 1.110 RESID 35 (S): CB 62.638 62.638 63.050 -0.412 RESID 35 (S): H 7.903 7.903 7.436 0.467 RESID 36 (L): N 122.623 122.623 117.284 5.339 RESID 36 (L): HA 4.080 4.080 4.439 -0.359 RESID 36 (L): CA 57.752 57.752 57.230 0.522 RESID 36 (L): CB 42.334 42.334 41.898 0.436 RESID 36 (L): H 7.518 7.518 7.320 0.198 RESID 37 (V): N 113.939 113.939 119.358 -5.419 RESID 37 (V): HA 3.751 3.751 4.188 -0.437 RESID 37 (V): CA 65.776 65.776 63.759 2.017 RESID 37 (V): CB 31.320 31.320 30.790 0.530 RESID 37 (V): H 8.596 8.596 8.105 0.491 RESID 38 (S): N 116.049 116.049 115.589 0.460 RESID 38 (S): HA 4.265 4.265 4.349 -0.084 RESID 38 (S): CA 60.714 60.714 59.813 0.901 RESID 38 (S): CB 63.063 63.063 62.629 0.434 RESID 38 (S): H 8.179 8.179 7.512 0.667 RESID 39 (R): N 118.931 118.931 118.482 0.449 RESID 39 (R): HA 4.022 4.022 4.020 0.002 RESID 39 (R): CA 57.401 57.401 57.389 0.013 RESID 39 (R): CB 29.566 29.566 30.205 -0.639 RESID 39 (R): H 7.292 7.292 7.277 0.015 RESID 40 (Y): N 114.038 114.038 116.142 -2.104 RESID 40 (Y): HA 4.502 4.502 4.644 -0.142 RESID 40 (Y): CA 58.976 58.976 57.940 1.036 RESID 40 (Y): CB 42.285 42.285 40.868 1.417 RESID 40 (Y): H 7.809 7.809 7.628 0.181 RESID 41 (V): N 112.714 112.714 113.004 -0.290 RESID 41 (V): HA 4.907 4.907 4.696 0.211 RESID 41 (V): CA 57.713 57.713 58.199 -0.486 RESID 41 (V): CB 32.855 32.855 33.523 -0.668 RESID 41 (V): H 7.353 7.353 7.585 -0.232 RESID 42 (P): HA 4.421 4.421 4.693 -0.272 RESID 42 (P): CA 62.479 62.479 62.687 -0.208 RESID 42 (P): CB 32.542 32.542 32.695 -0.153 RESID 43 (S): N 116.960 116.960 114.839 2.121 RESID 43 (S): HA 4.021 4.021 4.211 -0.190 RESID 43 (S): CA 61.940 61.940 60.126 1.814 RESID 43 (S): CB 58.147 58.147 62.826 -4.679 RESID 43 (S): H 8.647 8.647 8.491 0.156 RESID 44 (G): N 107.725 107.725 108.897 -1.172 RESID 44 (G): CA 46.165 46.165 45.715 0.450 RESID 44 (G): H 8.839 8.839 8.146 0.693 RESID 45 (D): N 117.523 117.523 119.815 -2.292 RESID 45 (D): HA 4.881 4.881 4.801 0.080 RESID 45 (D): CA 54.731 54.731 54.063 0.668 RESID 45 (D): CB 42.329 42.329 42.596 -0.267 RESID 45 (D): H 7.763 7.763 7.883 -0.120 RESID 46 (V): N 119.354 119.354 121.770 -2.416 RESID 46 (V): HA 3.251 3.251 3.943 -0.692 RESID 46 (V): CA 68.653 68.653 66.328 2.325 RESID 46 (V): CB 29.555 29.555 31.045 -1.490 RESID 46 (V): H 7.184 7.184 7.693 -0.509 RESID 47 (P): HA 4.134 4.134 4.322 -0.188 RESID 47 (P): CA 66.325 66.325 65.528 0.797 RESID 47 (P): CB 30.646 30.646 31.410 -0.764 RESID 48 (D): N 116.915 116.915 118.322 -1.407 RESID 48 (D): HA 4.406 4.406 4.489 -0.083 RESID 48 (D): CA 57.138 57.138 56.250 0.888 RESID 48 (D): CB 40.514 40.514 41.019 -0.505 RESID 48 (D): H 7.504 7.504 7.588 -0.084 RESID 49 (V): N 121.927 121.927 119.249 2.678 RESID 49 (V): HA 3.343 3.343 3.639 -0.296 RESID 49 (V): CA 66.090 66.090 65.367 0.723 RESID 49 (V): CB 30.616 30.616 31.269 -0.653 RESID 49 (V): H 7.759 7.759 7.375 0.384 RESID 50 (V): N 120.541 120.541 120.431 0.110 RESID 50 (V): HA 3.230 3.230 3.390 -0.160 RESID 50 (V): CA 67.236 67.236 66.241 0.995 RESID 50 (V): CB 31.468 31.468 30.946 0.522 RESID 50 (V): H 8.706 8.706 7.501 1.205 RESID 51 (Q): N 116.338 116.338 119.707 -3.369 RESID 51 (Q): HA 4.228 4.228 4.120 0.108 RESID 51 (Q): CA 59.226 59.226 59.285 -0.059 RESID 51 (Q): CB 28.364 28.364 28.606 -0.242 RESID 51 (Q): H 7.753 7.753 7.526 0.227 RESID 52 (E): N 119.610 119.610 119.989 -0.379 RESID 52 (E): HA 4.093 4.093 4.084 0.009 RESID 52 (E): CA 59.077 59.077 59.020 0.057 RESID 52 (E): CB 28.924 28.924 29.534 -0.610 RESID 52 (E): H 7.980 7.980 8.048 -0.068 RESID 53 (A): N 121.821 121.821 121.125 0.696 RESID 53 (A): HA 3.914 3.914 4.118 -0.204 RESID 53 (A): CA 55.080 55.080 54.781 0.299 RESID 53 (A): CB 16.773 16.773 18.231 -1.458 RESID 53 (A): H 8.710 8.710 7.589 1.121 RESID 54 (F): N 114.149 114.149 117.559 -3.410 RESID 54 (F): HA 4.449 4.449 4.694 -0.245 RESID 54 (F): CA 63.361 63.361 59.068 4.293 RESID 54 (F): CB 38.747 38.747 38.992 -0.245 RESID 54 (F): H 8.039 8.039 7.250 0.789 RESID 55 (I): N 122.502 122.502 120.674 1.828 RESID 55 (I): HA 3.956 3.956 3.804 0.152 RESID 55 (I): CA 64.891 64.891 65.603 -0.712 RESID 55 (I): CB 37.487 37.487 37.945 -0.458 RESID 55 (I): H 8.213 8.213 8.414 -0.201 RESID 56 (K): N 120.433 120.433 120.181 0.252 RESID 56 (K): HA 3.879 3.879 4.144 -0.265 RESID 56 (K): CA 59.203 59.203 59.192 0.011 RESID 56 (K): CB 31.382 31.382 32.609 -1.227 RESID 56 (K): H 8.500 8.500 8.296 0.204 RESID 57 (A): N 121.318 121.318 122.472 -1.154 RESID 57 (A): HA 4.023 4.023 4.174 -0.151 RESID 57 (A): CA 54.768 54.768 55.113 -0.345 RESID 57 (A): CB 17.986 17.986 18.640 -0.654 RESID 57 (A): H 8.542 8.542 7.858 0.684 RESID 58 (Y): N 117.483 117.483 119.394 -1.911 RESID 58 (Y): HA 3.629 3.629 3.760 -0.131 RESID 58 (Y): CA 61.601 61.601 61.314 0.287 RESID 58 (Y): CB 37.707 37.707 38.115 -0.408 RESID 58 (Y): H 8.447 8.447 7.912 0.535 RESID 59 (R): N 116.176 116.176 118.432 -2.256 RESID 59 (R): HA 3.896 3.896 3.974 -0.078 RESID 59 (R): CA 58.265 58.265 58.487 -0.222 RESID 59 (R): CB 30.045 30.045 30.150 -0.105 RESID 59 (R): H 8.128 8.128 7.730 0.398 RESID 60 (A): N 119.750 119.750 120.173 -0.423 RESID 60 (A): HA 4.773 4.773 4.436 0.337 RESID 60 (A): CA 51.517 51.517 53.077 -1.560 RESID 60 (A): CB 19.135 19.135 19.229 -0.094 RESID 60 (A): H 7.881 7.881 7.548 0.333 RESID 61 (L): N 124.006 124.006 121.064 2.942 RESID 61 (L): HA 4.100 4.100 4.035 0.065 RESID 61 (L): CA 58.031 58.031 57.045 0.986 RESID 61 (L): CB 42.026 42.026 42.062 -0.036 RESID 61 (L): H 7.582 7.582 8.091 -0.509 RESID 62 (D): N 117.570 117.570 119.396 -1.826 RESID 62 (D): HA 4.326 4.326 4.414 -0.088 RESID 62 (D): CA 56.466 56.466 56.101 0.365 RESID 62 (D): CB 39.677 39.677 40.654 -0.977 RESID 62 (D): H 8.503 8.503 8.105 0.398 RESID 63 (S): N 112.949 112.949 114.292 -1.343 RESID 63 (S): HA 4.451 4.451 4.495 -0.044 RESID 63 (S): CA 58.356 58.356 57.393 0.963 RESID 63 (S): CB 64.568 64.568 64.486 0.082 RESID 63 (S): H 8.295 8.295 7.472 0.823 RESID 64 (F): N 124.863 124.863 123.167 1.696 RESID 64 (F): HA 4.171 4.171 4.181 -0.010 RESID 64 (F): CA 57.702 57.702 58.980 -1.278 RESID 64 (F): CB 37.881 37.881 39.425 -1.544 RESID 64 (F): H 7.564 7.564 7.463 0.101 RESID 65 (R): N 127.111 127.111 123.184 3.927 RESID 65 (R): HA 4.195 4.195 4.219 -0.024 RESID 65 (R): CA 54.515 54.515 55.156 -0.641 RESID 65 (R): CB 30.465 30.465 31.195 -0.730 RESID 65 (R): H 8.242 8.242 7.463 0.779 RESID 66 (G): N 104.341 104.341 106.941 -2.600 RESID 66 (G): CA 46.157 46.157 45.077 1.080 RESID 66 (G): H 5.936 5.936 5.878 0.058 RESID 67 (D): N 117.451 117.451 119.041 -1.590 RESID 67 (D): HA 4.370 4.370 4.427 -0.057 RESID 67 (D): CA 53.900 53.900 55.062 -1.162 RESID 67 (D): CB 39.634 39.634 40.934 -1.300 RESID 67 (D): H 8.128 8.128 8.107 0.021 RESID 68 (S): N 112.731 112.731 112.992 -0.261 RESID 68 (S): HA 4.545 4.545 4.581 -0.036 RESID 68 (S): CA 56.581 56.581 56.821 -0.239 RESID 68 (S): CB 66.045 66.045 65.760 0.285 RESID 68 (S): H 7.584 7.584 7.494 0.090 RESID 69 (A): N 122.244 122.244 123.395 -1.151 RESID 69 (A): HA 4.420 4.420 4.372 0.048 RESID 69 (A): CA 52.389 52.389 52.106 0.283 RESID 69 (A): CB 18.257 18.257 19.419 -1.162 RESID 69 (A): H 8.469 8.469 8.451 0.018 RESID 70 (F): N 125.361 125.361 123.851 1.510 RESID 70 (F): HA 3.899 3.899 3.941 -0.042 RESID 70 (F): CA 61.855 61.855 61.477 0.378 RESID 70 (F): CB 38.164 38.164 39.529 -1.365 RESID 70 (F): H 9.250 9.250 9.262 -0.012 RESID 71 (Y): N 114.896 114.896 115.716 -0.820 RESID 71 (Y): HA 3.247 3.247 3.828 -0.581 RESID 71 (Y): CA 60.095 60.095 60.490 -0.395 RESID 71 (Y): CB 35.773 35.773 36.805 -1.032 RESID 71 (Y): H 8.315 8.315 8.523 -0.208 RESID 72 (T): N 115.281 115.281 116.953 -1.672 RESID 72 (T): HA 3.477 3.477 3.707 -0.230 RESID 72 (T): CA 65.532 65.532 65.716 -0.185 RESID 72 (T): CB 68.433 68.433 67.721 0.712 RESID 72 (T): H 5.906 5.906 6.887 -0.981 RESID 73 (W): N 123.677 123.677 123.198 0.479 RESID 73 (W): HA 3.905 3.905 4.398 -0.493 RESID 73 (W): CA 61.371 61.371 60.511 0.860 RESID 73 (W): CB 28.997 28.997 29.627 -0.630 RESID 73 (W): H 7.083 7.083 7.685 -0.602 RESID 74 (L): N 120.351 120.351 120.971 -0.620 RESID 74 (L): HA 3.217 3.217 3.844 -0.627 RESID 74 (L): CA 56.839 56.839 56.134 0.705 RESID 74 (L): CB 41.119 41.119 41.581 -0.462 RESID 74 (L): H 8.175 8.175 7.653 0.522 RESID 75 (Y): N 118.772 118.772 117.633 1.139 RESID 75 (Y): HA 3.886 3.886 4.140 -0.254 RESID 75 (Y): CA 58.091 58.091 59.036 -0.945 RESID 75 (Y): CB 36.073 36.073 37.474 -1.401 RESID 75 (Y): H 8.632 8.632 8.142 0.490 RESID 76 (R): N 118.716 118.716 117.532 1.184 RESID 76 (R): HA 3.811 3.811 4.087 -0.276 RESID 76 (R): CA 59.508 59.508 58.770 0.738 RESID 76 (R): CB 27.174 27.174 29.551 -2.377 RESID 76 (R): H 7.322 7.322 7.443 -0.121 RESID 77 (I): N 119.825 119.825 120.546 -0.721 RESID 77 (I): HA 3.410 3.410 3.717 -0.307 RESID 77 (I): CA 64.284 64.284 61.913 2.371 RESID 77 (I): CB 37.244 37.244 36.311 0.933 RESID 77 (I): H 6.962 6.962 7.331 -0.369 RESID 78 (A): N 125.399 125.399 122.912 2.487 RESID 78 (A): HA 3.606 3.606 4.058 -0.452 RESID 78 (A): CA 55.641 55.641 54.748 0.893 RESID 78 (A): CB 18.236 18.236 18.543 -0.306 RESID 78 (A): H 8.718 8.718 7.511 1.207 RESID 79 (V): N 117.922 117.922 117.738 0.184 RESID 79 (V): HA 3.068 3.068 3.582 -0.514 RESID 79 (V): CA 67.057 67.057 64.701 2.356 RESID 79 (V): CB 31.370 31.370 31.856 -0.486 RESID 79 (V): H 8.312 8.312 7.578 0.734 RESID 80 (N): N 117.896 117.896 117.911 -0.015 RESID 80 (N): HA 4.170 4.170 4.536 -0.366 RESID 80 (N): CA 56.242 56.242 55.757 0.485 RESID 80 (N): CB 37.888 37.888 37.982 -0.094 RESID 80 (N): H 7.845 7.845 7.806 0.039 RESID 81 (T): N 116.982 116.982 116.867 0.115 RESID 81 (T): HA 3.769 3.769 4.150 -0.381 RESID 81 (T): CA 66.887 66.887 66.147 0.740 RESID 81 (T): CB 68.135 68.135 68.542 -0.407 RESID 81 (T): H 8.199 8.199 7.451 0.748 RESID 82 (A): N 124.705 124.705 124.126 0.579 RESID 82 (A): HA 3.800 3.800 4.020 -0.220 RESID 82 (A): CA 55.079 55.079 54.986 0.093 RESID 82 (A): CB 18.012 18.012 18.195 -0.183 RESID 82 (A): H 8.104 8.104 7.621 0.483 RESID 83 (K): N 115.777 115.777 116.501 -0.724 RESID 83 (K): HA 4.165 4.165 4.069 0.096 RESID 83 (K): CA 56.256 56.256 59.215 -2.959 RESID 83 (K): CB 31.906 31.906 32.379 -0.473 RESID 83 (K): H 8.257 8.257 7.686 0.571 RESID 84 (N): N 116.514 116.514 117.992 -1.478 RESID 84 (N): HA 4.494 4.494 4.569 -0.075 RESID 84 (N): CA 55.013 55.013 54.854 0.159 RESID 84 (N): CB 38.672 38.672 38.590 0.082 RESID 84 (N): H 7.770 7.770 7.630 0.140 RESID 85 (Y): N 122.857 122.857 121.189 1.668 RESID 85 (Y): HA 4.154 4.154 4.285 -0.131 RESID 85 (Y): CA 61.126 61.126 61.514 -0.388 RESID 85 (Y): CB 38.175 38.175 38.872 -0.697 RESID 85 (Y): H 7.895 7.895 7.845 0.050 RESID 86 (L): N 119.289 119.289 116.997 2.292 RESID 86 (L): HA 4.014 4.014 4.109 -0.095 RESID 86 (L): CA 57.177 57.177 56.991 0.186 RESID 86 (L): CB 41.702 41.702 42.294 -0.592 RESID 86 (L): H 7.790 7.790 7.713 0.077 RESID 87 (V): N 118.882 118.882 115.990 2.892 RESID 87 (V): HA 3.789 3.789 3.966 -0.176 RESID 87 (V): CA 64.856 64.856 64.694 0.162 RESID 87 (V): CB 31.934 31.934 30.606 1.328 RESID 87 (V): H 7.680 7.680 7.466 0.214 RESID 88 (A): N 123.754 123.754 122.479 1.275 RESID 88 (A): HA 4.085 4.085 4.155 -0.070 RESID 88 (A): CA 53.879 53.879 54.839 -0.959 RESID 88 (A): CB 18.287 18.287 18.464 -0.177 RESID 88 (A): H 7.972 7.972 7.589 0.383 RESID 89 (Q): N 116.479 116.479 116.269 0.210 RESID 89 (Q): HA 4.042 4.042 4.325 -0.283 RESID 89 (Q): CA 56.515 56.515 56.585 -0.070 RESID 89 (Q): CB 29.054 29.054 29.922 -0.868 RESID 89 (Q): H 7.946 7.946 7.658 0.288 RESID 90 (G): N 107.603 107.603 107.256 0.347 RESID 90 (G): CA 45.563 45.563 45.412 0.151 RESID 90 (G): H 7.999 7.999 8.106 -0.107 RESID 91 (R): N 119.511 119.511 117.713 1.798 RESID 91 (R): HA 4.278 4.278 4.546 -0.268 RESID 91 (R): CA 55.967 55.967 55.239 0.728 RESID 91 (R): CB 31.151 31.151 30.978 0.173 RESID 91 (R): H 7.837 7.837 7.734 0.103 RESID 92 (R): N 120.571 120.571 121.572 -1.001 RESID 92 (R): HA 4.229 4.229 4.117 0.112 RESID 92 (R): CA 56.322 56.322 58.570 -2.248 RESID 92 (R): CB 30.481 30.481 29.927 0.554 RESID 92 (R): H 8.035 8.035 8.582 -0.547 RESID 93 (L): N 122.014 122.014 116.661 5.353 RESID 93 (L): HA 4.219 4.219 4.506 -0.287 RESID 93 (L): CA 56.360 56.360 54.827 1.533 RESID 93 (L): CB 42.290 42.290 42.309 -0.019 RESID 93 (L): H 8.136 8.136 7.550 0.586 RESID 94 (E): N 120.835 120.835 116.338 4.497 RESID 94 (E): HA 4.238 4.238 4.760 -0.522 RESID 94 (E): CA 56.275 56.275 56.291 -0.016 RESID 94 (E): CB 29.198 29.198 32.057 -2.859 RESID 94 (E): H 8.212 8.212 7.888 0.324 RESID 95 (L): N 122.207 122.207 120.778 1.429 RESID 95 (L): HA 4.289 4.289 4.421 -0.132 RESID 95 (L): CA 55.350 55.350 56.688 -1.337 RESID 95 (L): CB 42.072 42.072 43.029 -0.957 RESID 95 (L): H 8.055 8.055 8.406 -0.351 RESID 96 (V): N 121.465 121.465 120.446 1.019 RESID 96 (V): HA 4.287 4.287 4.103 0.184 RESID 96 (V): CA 55.222 55.222 65.614 -10.392 RESID 96 (V): CB 32.434 32.434 29.899 2.535 RESID 96 (V): H 7.862 7.862 7.925 -0.063 RESID 97 (P): HA 4.350 4.350 4.428 -0.078 RESID 97 (P): CA 63.059 63.059 63.128 -0.069 RESID 97 (P): CB 31.840 31.840 31.521 0.319 RESID 98 (R): N 121.912 121.912 115.215 6.697 RESID 98 (R): CA 59.001 59.001 56.881 2.120 RESID 98 (R): CB 33.200 33.200 28.039 5.161 RESID 98 (R): H 8.432 8.432 8.234 0.198 RESID 99 (G): N 109.968 109.968 104.572 5.396 RESID 99 (G): CA 47.700 47.700 44.871 2.829 RESID 99 (G): H 8.430 8.430 7.375 1.055 RESID 100 (S): N 115.520 115.520 116.533 -1.013 RESID 100 (S): CA 60.831 60.831 58.966 1.865 RESID 100 (S): CB 66.378 66.378 63.449 2.929 RESID 100 (S): H 8.115 8.115 8.692 -0.577 RESID 101 (H): N 121.084 121.084 115.300 5.784 RESID 101 (H): CA 64.846 64.846 57.005 7.841 RESID 101 (H): CB 35.097 35.097 28.766 6.331 RESID 101 (H): H 8.090 8.090 8.277 -0.187 RESID 102 (H): N 123.773 123.773 117.533 6.240 RESID 102 (H): CA 58.566 58.566 55.259 3.307 RESID 102 (H): CB 32.746 32.746 31.415 1.331 RESID 102 (H): H 8.332 8.332 7.871 0.461 RESID 103 (H): N 120.819 120.819 118.470 2.349 RESID 103 (H): CA 58.566 58.566 54.812 3.754 RESID 103 (H): CB 32.746 32.746 32.384 0.362 RESID 103 (H): H 8.234 8.234 7.836 0.398 RESID 104 (H): N 125.271 125.271 117.641 7.630 RESID 104 (H): CA 59.771 59.771 54.917 4.854 RESID 104 (H): CB 32.682 32.682 32.231 0.451 RESID 104 (H): H 8.032 8.032 8.426 -0.394 N HA C CA CB H RESID 5 (L): 3.544 -0.064 ----- -1.169 -0.662 0.032 RESID 6 (T): -0.324 -0.234 ----- 0.152 -2.175 -0.085 RESID 7 (D): -0.765 0.004 ----- 0.343 -0.732 -0.067 RESID 8 (Q): -3.166 -0.310 ----- 1.034 -0.256 -0.064 RESID 9 (V): 0.850 -0.448 ----- 2.039 -0.321 -0.172 RESID 10 (L): -1.842 -0.206 ----- -0.103 -0.275 -0.472 RESID 11 (V): 0.824 0.246 ----- -6.536 -0.095 1.123 RESID 12 (E): -1.448 0.005 ----- 0.416 -0.486 0.394 RESID 13 (R): -2.191 -0.072 ----- 0.439 -2.922 -0.073 RESID 14 (V): 6.957 -0.522 ----- 1.234 0.057 0.947 RESID 15 (Q): 2.559 -0.110 ----- 1.254 -0.627 1.177 RESID 16 (K): -0.599 0.065 ----- 0.094 0.223 0.115 RESID 17 (G): -0.379 ----- ----- 0.431 ----- 0.387 RESID 18 (D): -1.909 -0.070 ----- -1.203 0.689 0.290 RESID 19 (Q): -0.490 0.058 ----- -0.011 -0.569 0.315 RESID 20 (K): 1.525 0.009 ----- -0.087 -0.384 0.036 RESID 21 (A): 0.822 -0.281 ----- 0.369 0.207 -0.364 RESID 22 (F): -2.662 -0.156 ----- 0.913 -1.539 -0.208 RESID 23 (N): -3.082 -0.054 ----- -0.358 -0.510 -0.160 RESID 24 (L): -0.763 -0.108 ----- 1.001 -0.528 -0.046 RESID 25 (L): -0.241 -0.283 ----- 0.183 -0.535 -0.163 RESID 26 (V): 4.337 -0.490 ----- 0.277 0.071 -0.355 RESID 27 (V): 1.404 -0.201 ----- 0.716 0.736 0.531 RESID 28 (R): -1.412 -0.163 ----- 0.155 0.857 -0.022 RESID 29 (Y): -3.291 0.056 ----- 1.623 2.546 0.336 RESID 30 (Q): 1.780 -0.258 ----- 1.667 -1.707 0.756 RESID 31 (H): 4.242 -0.037 ----- 0.316 -0.565 0.187 RESID 32 (K): 3.254 0.061 ----- -0.360 -0.376 -0.211 RESID 33 (V): 5.060 -0.417 ----- 1.756 -0.727 0.092 RESID 34 (A): 0.462 -0.250 ----- 1.132 -0.534 0.652 RESID 35 (S): -0.573 -0.103 ----- 1.110 -0.412 0.467 RESID 36 (L): 5.339 -0.359 ----- 0.522 0.436 0.198 RESID 37 (V): -5.419 -0.437 ----- 2.017 0.530 0.491 RESID 38 (S): 0.460 -0.084 ----- 0.901 0.434 0.667 RESID 39 (R): 0.449 0.002 ----- 0.013 -0.639 0.015 RESID 40 (Y): -2.104 -0.142 ----- 1.036 1.417 0.181 RESID 41 (V): -0.290 0.211 ----- -0.486 -0.668 -0.232 RESID 42 (P): ----- -0.272 ----- -0.208 -0.153 ----- RESID 43 (S): 2.121 -0.190 ----- 1.814 -4.679 0.156 RESID 44 (G): -1.172 ----- ----- 0.450 ----- 0.693 RESID 45 (D): -2.292 0.080 ----- 0.668 -0.267 -0.120 RESID 46 (V): -2.416 -0.692 ----- 2.325 -1.490 -0.509 RESID 47 (P): ----- -0.188 ----- 0.797 -0.764 ----- RESID 48 (D): -1.407 -0.083 ----- 0.888 -0.505 -0.084 RESID 49 (V): 2.678 -0.296 ----- 0.723 -0.653 0.384 RESID 50 (V): 0.110 -0.160 ----- 0.995 0.522 1.205 RESID 51 (Q): -3.369 0.108 ----- -0.059 -0.242 0.227 RESID 52 (E): -0.379 0.009 ----- 0.057 -0.610 -0.068 RESID 53 (A): 0.696 -0.204 ----- 0.299 -1.458 1.121 RESID 54 (F): -3.410 -0.245 ----- 4.293 -0.245 0.789 RESID 55 (I): 1.828 0.152 ----- -0.712 -0.458 -0.201 RESID 56 (K): 0.252 -0.265 ----- 0.011 -1.227 0.204 RESID 57 (A): -1.154 -0.151 ----- -0.345 -0.654 0.684 RESID 58 (Y): -1.911 -0.131 ----- 0.287 -0.408 0.535 RESID 59 (R): -2.256 -0.078 ----- -0.222 -0.105 0.398 RESID 60 (A): -0.423 0.337 ----- -1.560 -0.094 0.333 RESID 61 (L): 2.942 0.065 ----- 0.986 -0.036 -0.509 RESID 62 (D): -1.826 -0.088 ----- 0.365 -0.977 0.398 RESID 63 (S): -1.343 -0.044 ----- 0.963 0.082 0.823 RESID 64 (F): 1.696 -0.010 ----- -1.278 -1.544 0.101 RESID 65 (R): 3.927 -0.024 ----- -0.641 -0.730 0.779 RESID 66 (G): -2.600 ----- ----- 1.080 ----- 0.058 RESID 67 (D): -1.590 -0.057 ----- -1.162 -1.300 0.021 RESID 68 (S): -0.261 -0.036 ----- -0.239 0.285 0.090 RESID 69 (A): -1.151 0.048 ----- 0.283 -1.162 0.018 RESID 70 (F): 1.510 -0.042 ----- 0.378 -1.365 -0.012 RESID 71 (Y): -0.820 -0.581 ----- -0.395 -1.032 -0.208 RESID 72 (T): -1.672 -0.230 ----- -0.185 0.712 -0.981 RESID 73 (W): 0.479 -0.493 ----- 0.860 -0.630 -0.602 RESID 74 (L): -0.620 -0.627 ----- 0.705 -0.462 0.522 RESID 75 (Y): 1.139 -0.254 ----- -0.945 -1.401 0.490 RESID 76 (R): 1.184 -0.276 ----- 0.738 -2.377 -0.121 RESID 77 (I): -0.721 -0.307 ----- 2.371 0.933 -0.369 RESID 78 (A): 2.487 -0.452 ----- 0.893 -0.306 1.207 RESID 79 (V): 0.184 -0.514 ----- 2.356 -0.486 0.734 RESID 80 (N): -0.015 -0.366 ----- 0.485 -0.094 0.039 RESID 81 (T): 0.115 -0.381 ----- 0.740 -0.407 0.748 RESID 82 (A): 0.579 -0.220 ----- 0.093 -0.183 0.483 RESID 83 (K): -0.724 0.096 ----- -2.959 -0.473 0.571 RESID 84 (N): -1.478 -0.075 ----- 0.159 0.082 0.140 RESID 85 (Y): 1.668 -0.131 ----- -0.388 -0.697 0.050 RESID 86 (L): 2.292 -0.095 ----- 0.186 -0.592 0.077 RESID 87 (V): 2.892 -0.176 ----- 0.162 1.328 0.214 RESID 88 (A): 1.275 -0.070 ----- -0.959 -0.177 0.383 RESID 89 (Q): 0.210 -0.283 ----- -0.070 -0.868 0.288 RESID 90 (G): 0.347 ----- ----- 0.151 ----- -0.107 RESID 91 (R): 1.798 -0.268 ----- 0.728 0.173 0.103 RESID 92 (R): -1.001 0.112 ----- -2.248 0.554 -0.547 RESID 93 (L): 5.353 -0.287 ----- 1.533 -0.019 0.586 RESID 94 (E): 4.497 -0.522 ----- -0.016 -2.859 0.324 RESID 95 (L): 1.429 -0.132 ----- -1.337 -0.957 -0.351 RESID 96 (V): 1.019 0.184 ----- -10.392 2.535 -0.063 RESID 97 (P): ----- -0.078 ----- -0.069 0.319 ----- RESID 98 (R): 6.697 ----- ----- 2.120 5.161 0.198 RESID 99 (G): 5.396 ----- ----- 2.829 ----- 1.055 RESID 100 (S): -1.013 ----- ----- 1.865 2.929 -0.577 RESID 101 (H): 5.784 ----- ----- 7.841 6.331 -0.187 RESID 102 (H): 6.240 ----- ----- 3.307 1.331 0.461 RESID 103 (H): 2.349 ----- ----- 3.754 0.362 0.398 RESID 104 (H): 7.630 ----- ----- 4.854 0.451 -0.394 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 98 Average Difference: -0.587 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 98 Average Difference: 0.138 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 101 Average Difference: -0.439 +/- 1.919 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 96 Average Difference: 0.231 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 98 Average Difference: -0.198 +/- 0.446 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 121.816 0.020 RESID 4 (Q): HA 4.292 4.292 4.672 -0.380 RESID 4 (Q): CA 56.432 56.432 55.017 1.415 RESID 4 (Q): CB 30.169 30.169 30.241 -0.072 RESID 4 (Q): H 8.497 8.497 8.484 0.013 RESID 5 (L): N 124.114 124.114 121.187 2.927 RESID 5 (L): HA 4.534 4.534 4.908 -0.374 RESID 5 (L): CA 53.594 53.594 54.187 -0.593 RESID 5 (L): CB 41.733 41.733 43.649 -1.916 RESID 5 (L): H 8.542 8.542 8.563 -0.021 RESID 6 (T): N 114.474 114.474 115.710 -1.236 RESID 6 (T): HA 4.322 4.322 4.627 -0.305 RESID 6 (T): CA 60.949 60.949 61.153 -0.203 RESID 6 (T): CB 70.373 70.373 71.843 -1.470 RESID 6 (T): H 7.954 7.954 8.318 -0.364 RESID 7 (D): N 120.521 120.521 121.382 -0.861 RESID 7 (D): HA 4.082 4.082 4.072 0.010 RESID 7 (D): CA 57.440 57.440 57.273 0.167 RESID 7 (D): CB 39.539 39.539 40.382 -0.843 RESID 7 (D): H 8.937 8.937 8.982 -0.045 RESID 8 (Q): N 116.091 116.091 119.061 -2.970 RESID 8 (Q): HA 3.819 3.819 4.150 -0.331 RESID 8 (Q): CA 59.484 59.484 58.472 1.012 RESID 8 (Q): CB 27.807 27.807 28.180 -0.373 RESID 8 (Q): H 8.410 8.410 8.360 0.050 RESID 9 (V): N 120.140 120.140 119.251 0.889 RESID 9 (V): HA 3.706 3.706 3.979 -0.273 RESID 9 (V): CA 65.917 65.917 64.040 1.877 RESID 9 (V): CB 31.328 31.328 31.431 -0.103 RESID 9 (V): H 7.410 7.410 7.598 -0.188 RESID 10 (L): N 119.430 119.430 121.561 -2.131 RESID 10 (L): HA 3.891 3.891 4.097 -0.206 RESID 10 (L): CA 58.097 58.097 58.239 -0.142 RESID 10 (L): CB 41.140 41.140 41.341 -0.201 RESID 10 (L): H 7.752 7.752 8.310 -0.558 RESID 11 (V): N 119.067 119.067 118.214 0.853 RESID 11 (V): HA 3.832 3.832 3.585 0.247 RESID 11 (V): CA 59.388 59.388 65.946 -6.558 RESID 11 (V): CB 31.333 31.333 31.433 -0.100 RESID 11 (V): H 8.597 8.597 7.445 1.152 RESID 12 (E): N 118.911 118.911 120.240 -1.329 RESID 12 (E): HA 4.022 4.022 4.027 -0.005 RESID 12 (E): CA 59.513 59.513 59.041 0.472 RESID 12 (E): CB 28.959 28.959 29.451 -0.492 RESID 12 (E): H 7.849 7.849 7.467 0.382 RESID 13 (R): N 117.446 117.446 119.621 -2.175 RESID 13 (R): HA 4.003 4.003 4.126 -0.123 RESID 13 (R): CA 59.782 59.782 59.322 0.460 RESID 13 (R): CB 27.471 27.471 30.350 -2.879 RESID 13 (R): H 7.964 7.964 8.052 -0.088 RESID 14 (V): N 121.785 121.785 115.383 6.402 RESID 14 (V): HA 3.741 3.741 4.278 -0.537 RESID 14 (V): CA 66.155 66.155 64.527 1.628 RESID 14 (V): CB 31.357 31.357 31.599 -0.242 RESID 14 (V): H 8.408 8.408 7.429 0.979 RESID 15 (Q): N 120.193 120.193 118.375 1.818 RESID 15 (Q): HA 4.058 4.058 4.144 -0.086 RESID 15 (Q): CA 58.467 58.467 57.523 0.944 RESID 15 (Q): CB 28.006 28.006 28.654 -0.648 RESID 15 (Q): H 8.597 8.597 7.484 1.113 RESID 16 (K): N 117.100 117.100 117.718 -0.618 RESID 16 (K): HA 4.358 4.358 4.332 0.026 RESID 16 (K): CA 55.965 55.965 56.115 -0.150 RESID 16 (K): CB 32.208 32.208 32.358 -0.150 RESID 16 (K): H 7.578 7.578 7.465 0.113 RESID 17 (G): N 107.064 107.064 107.669 -0.605 RESID 17 (G): CA 45.276 45.276 44.860 0.416 RESID 17 (G): H 7.908 7.908 7.590 0.318 RESID 18 (D): N 121.345 121.345 123.065 -1.720 RESID 18 (D): HA 4.738 4.738 4.919 -0.181 RESID 18 (D): CA 52.973 52.973 52.885 0.088 RESID 18 (D): CB 40.799 40.799 39.944 0.855 RESID 18 (D): H 8.141 8.141 7.875 0.266 RESID 19 (Q): N 125.111 125.111 125.752 -0.641 RESID 19 (Q): HA 4.131 4.131 4.057 0.074 RESID 19 (Q): CA 58.628 58.628 58.528 0.100 RESID 19 (Q): CB 28.362 28.362 28.925 -0.563 RESID 19 (Q): H 8.442 8.442 8.134 0.308 RESID 20 (K): N 119.275 119.275 117.543 1.732 RESID 20 (K): HA 4.119 4.119 4.137 -0.018 RESID 20 (K): CA 58.550 58.550 58.536 0.014 RESID 20 (K): CB 31.343 31.343 31.706 -0.363 RESID 20 (K): H 8.327 8.327 8.309 0.018 RESID 21 (A): N 121.620 121.620 121.036 0.584 RESID 21 (A): HA 3.993 3.993 4.271 -0.278 RESID 21 (A): CA 54.323 54.323 54.003 0.320 RESID 21 (A): CB 18.569 18.569 18.334 0.235 RESID 21 (A): H 7.494 7.494 7.886 -0.392 RESID 22 (F): N 117.609 117.609 120.231 -2.622 RESID 22 (F): HA 4.038 4.038 4.204 -0.166 RESID 22 (F): CA 61.597 61.597 60.621 0.976 RESID 22 (F): CB 38.194 38.194 39.703 -1.508 RESID 22 (F): H 7.762 7.762 8.008 -0.246 RESID 23 (N): N 115.810 115.810 118.957 -3.147 RESID 23 (N): HA 4.170 4.170 4.234 -0.064 RESID 23 (N): CA 56.208 56.208 56.562 -0.353 RESID 23 (N): CB 37.887 37.887 38.373 -0.485 RESID 23 (N): H 7.737 7.737 7.887 -0.150 RESID 24 (L): N 117.795 117.795 118.686 -0.891 RESID 24 (L): HA 4.010 4.010 4.116 -0.106 RESID 24 (L): CA 57.733 57.733 56.800 0.933 RESID 24 (L): CB 41.369 41.369 41.907 -0.538 RESID 24 (L): H 7.385 7.385 7.447 -0.062 RESID 25 (L): N 120.574 120.574 120.545 0.029 RESID 25 (L): HA 3.961 3.961 4.292 -0.331 RESID 25 (L): CA 57.770 57.770 57.704 0.066 RESID 25 (L): CB 41.646 41.646 42.236 -0.590 RESID 25 (L): H 7.115 7.115 7.296 -0.181 RESID 26 (V): N 119.626 119.626 116.402 3.224 RESID 26 (V): HA 2.843 2.843 3.366 -0.523 RESID 26 (V): CA 65.743 65.743 65.355 0.388 RESID 26 (V): CB 30.577 30.577 29.742 0.835 RESID 26 (V): H 7.513 7.513 7.989 -0.476 RESID 27 (V): N 117.230 117.230 119.699 -2.469 RESID 27 (V): HA 3.554 3.554 3.718 -0.164 RESID 27 (V): CA 65.759 65.759 64.858 0.901 RESID 27 (V): CB 31.638 31.638 31.710 -0.072 RESID 27 (V): H 7.822 7.822 7.334 0.488 RESID 28 (R): N 118.438 118.438 119.293 -0.855 RESID 28 (R): HA 3.898 3.898 4.011 -0.113 RESID 28 (R): CA 58.939 58.939 59.663 -0.724 RESID 28 (R): CB 30.990 30.990 30.325 0.666 RESID 28 (R): H 7.547 7.547 7.491 0.056 RESID 29 (Y): N 112.829 112.829 116.575 -3.746 RESID 29 (Y): HA 4.844 4.844 4.756 0.088 RESID 29 (Y): CA 60.998 60.998 59.786 1.212 RESID 29 (Y): CB 40.847 40.847 37.989 2.858 RESID 29 (Y): H 7.791 7.791 7.483 0.308 RESID 30 (Q): N 123.084 123.084 121.108 1.976 RESID 30 (Q): HA 4.152 4.152 4.350 -0.198 RESID 30 (Q): CA 61.284 61.284 59.483 1.800 RESID 30 (Q): CB 26.877 26.877 28.404 -1.527 RESID 30 (Q): H 9.056 9.056 8.253 0.803 RESID 31 (H): N 122.297 122.297 116.921 5.376 RESID 31 (H): HA 4.476 4.476 4.572 -0.096 RESID 31 (H): CA 59.280 59.280 58.949 0.331 RESID 31 (H): CB 29.558 29.558 30.185 -0.627 RESID 31 (H): H 8.486 8.486 8.237 0.249 RESID 32 (K): N 122.300 122.300 119.746 2.554 RESID 32 (K): HA 4.081 4.081 4.189 -0.108 RESID 32 (K): CA 58.919 58.919 59.503 -0.584 RESID 32 (K): CB 32.569 32.569 32.932 -0.363 RESID 32 (K): H 7.801 7.801 8.034 -0.233 RESID 33 (V): N 119.668 119.668 115.626 4.042 RESID 33 (V): HA 3.480 3.480 3.931 -0.451 RESID 33 (V): CA 66.912 66.912 64.900 2.012 RESID 33 (V): CB 31.020 31.020 31.104 -0.084 RESID 33 (V): H 8.773 8.773 8.690 0.083 RESID 34 (A): N 122.504 122.504 123.177 -0.673 RESID 34 (A): HA 3.766 3.766 4.013 -0.247 RESID 34 (A): CA 55.657 55.657 54.791 0.866 RESID 34 (A): CB 17.538 17.538 18.018 -0.480 RESID 34 (A): H 8.489 8.489 7.665 0.824 RESID 35 (S): N 113.320 113.320 113.697 -0.377 RESID 35 (S): HA 4.071 4.071 4.286 -0.215 RESID 35 (S): CA 61.635 61.635 60.939 0.696 RESID 35 (S): CB 62.638 62.638 63.135 -0.497 RESID 35 (S): H 7.903 7.903 7.555 0.348 RESID 36 (L): N 122.623 122.623 117.428 5.195 RESID 36 (L): HA 4.080 4.080 4.448 -0.368 RESID 36 (L): CA 57.752 57.752 57.388 0.364 RESID 36 (L): CB 42.334 42.334 41.880 0.454 RESID 36 (L): H 7.518 7.518 7.407 0.111 RESID 37 (V): N 113.939 113.939 120.069 -6.130 RESID 37 (V): HA 3.751 3.751 4.214 -0.463 RESID 37 (V): CA 65.776 65.776 63.840 1.936 RESID 37 (V): CB 31.320 31.320 30.625 0.695 RESID 37 (V): H 8.596 8.596 8.138 0.458 RESID 38 (S): N 116.049 116.049 115.465 0.584 RESID 38 (S): HA 4.265 4.265 4.366 -0.101 RESID 38 (S): CA 60.714 60.714 59.782 0.932 RESID 38 (S): CB 63.063 63.063 62.611 0.452 RESID 38 (S): H 8.179 8.179 7.558 0.621 RESID 39 (R): N 118.931 118.931 118.526 0.405 RESID 39 (R): HA 4.022 4.022 4.045 -0.023 RESID 39 (R): CA 57.401 57.401 57.409 -0.008 RESID 39 (R): CB 29.566 29.566 30.248 -0.682 RESID 39 (R): H 7.292 7.292 7.291 0.001 RESID 40 (Y): N 114.038 114.038 116.383 -2.345 RESID 40 (Y): HA 4.502 4.502 4.668 -0.166 RESID 40 (Y): CA 58.976 58.976 58.206 0.770 RESID 40 (Y): CB 42.285 42.285 40.997 1.288 RESID 40 (Y): H 7.809 7.809 7.710 0.099 RESID 41 (V): N 112.714 112.714 113.228 -0.514 RESID 41 (V): HA 4.907 4.907 4.736 0.171 RESID 41 (V): CA 57.713 57.713 57.962 -0.249 RESID 41 (V): CB 32.855 32.855 33.528 -0.673 RESID 41 (V): H 7.353 7.353 7.520 -0.167 RESID 42 (P): HA 4.421 4.421 4.756 -0.335 RESID 42 (P): CA 62.479 62.479 62.654 -0.175 RESID 42 (P): CB 32.542 32.542 32.608 -0.066 RESID 43 (S): N 116.960 116.960 114.480 2.480 RESID 43 (S): HA 4.021 4.021 4.232 -0.211 RESID 43 (S): CA 61.940 61.940 59.953 1.988 RESID 43 (S): CB 58.147 58.147 62.738 -4.591 RESID 43 (S): H 8.647 8.647 8.433 0.214 RESID 44 (G): N 107.725 107.725 109.159 -1.434 RESID 44 (G): CA 46.165 46.165 45.524 0.641 RESID 44 (G): H 8.839 8.839 8.201 0.638 RESID 45 (D): N 117.523 117.523 119.889 -2.366 RESID 45 (D): HA 4.881 4.881 4.831 0.050 RESID 45 (D): CA 54.731 54.731 54.143 0.588 RESID 45 (D): CB 42.329 42.329 42.530 -0.201 RESID 45 (D): H 7.763 7.763 7.827 -0.064 RESID 46 (V): N 119.354 119.354 122.023 -2.669 RESID 46 (V): HA 3.251 3.251 3.992 -0.741 RESID 46 (V): CA 68.653 68.653 66.302 2.351 RESID 46 (V): CB 29.555 29.555 30.464 -0.909 RESID 46 (V): H 7.184 7.184 7.715 -0.531 RESID 47 (P): HA 4.134 4.134 4.327 -0.193 RESID 47 (P): CA 66.325 66.325 65.424 0.901 RESID 47 (P): CB 30.646 30.646 31.293 -0.647 RESID 48 (D): N 116.915 116.915 118.706 -1.791 RESID 48 (D): HA 4.406 4.406 4.468 -0.062 RESID 48 (D): CA 57.138 57.138 56.323 0.815 RESID 48 (D): CB 40.514 40.514 40.856 -0.342 RESID 48 (D): H 7.504 7.504 7.573 -0.069 RESID 49 (V): N 121.927 121.927 119.635 2.292 RESID 49 (V): HA 3.343 3.343 3.565 -0.222 RESID 49 (V): CA 66.090 66.090 65.983 0.107 RESID 49 (V): CB 30.616 30.616 31.556 -0.940 RESID 49 (V): H 7.759 7.759 7.305 0.454 RESID 50 (V): N 120.541 120.541 119.877 0.664 RESID 50 (V): HA 3.230 3.230 3.307 -0.077 RESID 50 (V): CA 67.236 67.236 66.403 0.833 RESID 50 (V): CB 31.468 31.468 31.439 0.029 RESID 50 (V): H 8.706 8.706 7.421 1.285 RESID 51 (Q): N 116.338 116.338 119.495 -3.157 RESID 51 (Q): HA 4.228 4.228 4.090 0.138 RESID 51 (Q): CA 59.226 59.226 59.224 0.002 RESID 51 (Q): CB 28.364 28.364 28.610 -0.246 RESID 51 (Q): H 7.753 7.753 7.495 0.258 RESID 52 (E): N 119.610 119.610 119.965 -0.355 RESID 52 (E): HA 4.093 4.093 4.107 -0.014 RESID 52 (E): CA 59.077 59.077 58.965 0.112 RESID 52 (E): CB 28.924 28.924 29.554 -0.630 RESID 52 (E): H 7.980 7.980 8.159 -0.179 RESID 53 (A): N 121.821 121.821 121.293 0.528 RESID 53 (A): HA 3.914 3.914 4.168 -0.254 RESID 53 (A): CA 55.080 55.080 54.703 0.377 RESID 53 (A): CB 16.773 16.773 18.291 -1.518 RESID 53 (A): H 8.710 8.710 7.600 1.110 RESID 54 (F): N 114.149 114.149 117.934 -3.785 RESID 54 (F): HA 4.449 4.449 4.676 -0.227 RESID 54 (F): CA 63.361 63.361 59.198 4.163 RESID 54 (F): CB 38.747 38.747 38.989 -0.241 RESID 54 (F): H 8.039 8.039 7.256 0.783 RESID 55 (I): N 122.502 122.502 120.397 2.105 RESID 55 (I): HA 3.956 3.956 3.790 0.166 RESID 55 (I): CA 64.891 64.891 65.662 -0.770 RESID 55 (I): CB 37.487 37.487 37.878 -0.391 RESID 55 (I): H 8.213 8.213 8.577 -0.364 RESID 56 (K): N 120.433 120.433 120.118 0.315 RESID 56 (K): HA 3.879 3.879 4.157 -0.278 RESID 56 (K): CA 59.203 59.203 59.094 0.109 RESID 56 (K): CB 31.382 31.382 32.614 -1.232 RESID 56 (K): H 8.500 8.500 8.174 0.326 RESID 57 (A): N 121.318 121.318 122.406 -1.088 RESID 57 (A): HA 4.023 4.023 4.168 -0.145 RESID 57 (A): CA 54.768 54.768 55.114 -0.346 RESID 57 (A): CB 17.986 17.986 18.683 -0.697 RESID 57 (A): H 8.542 8.542 7.909 0.633 RESID 58 (Y): N 117.483 117.483 119.261 -1.778 RESID 58 (Y): HA 3.629 3.629 3.811 -0.182 RESID 58 (Y): CA 61.601 61.601 61.406 0.195 RESID 58 (Y): CB 37.707 37.707 38.197 -0.490 RESID 58 (Y): H 8.447 8.447 8.032 0.415 RESID 59 (R): N 116.176 116.176 117.810 -1.634 RESID 59 (R): HA 3.896 3.896 4.012 -0.116 RESID 59 (R): CA 58.265 58.265 58.238 0.027 RESID 59 (R): CB 30.045 30.045 30.175 -0.131 RESID 59 (R): H 8.128 8.128 7.827 0.301 RESID 60 (A): N 119.750 119.750 120.303 -0.553 RESID 60 (A): HA 4.773 4.773 4.501 0.272 RESID 60 (A): CA 51.517 51.517 52.754 -1.237 RESID 60 (A): CB 19.135 19.135 19.714 -0.579 RESID 60 (A): H 7.881 7.881 7.638 0.243 RESID 61 (L): N 124.006 124.006 121.247 2.759 RESID 61 (L): HA 4.100 4.100 4.049 0.051 RESID 61 (L): CA 58.031 58.031 56.981 1.050 RESID 61 (L): CB 42.026 42.026 42.078 -0.052 RESID 61 (L): H 7.582 7.582 8.091 -0.509 RESID 62 (D): N 117.570 117.570 118.285 -0.715 RESID 62 (D): HA 4.326 4.326 4.379 -0.053 RESID 62 (D): CA 56.466 56.466 55.829 0.637 RESID 62 (D): CB 39.677 39.677 40.663 -0.986 RESID 62 (D): H 8.503 8.503 7.830 0.673 RESID 63 (S): N 112.949 112.949 112.895 0.054 RESID 63 (S): HA 4.451 4.451 4.590 -0.139 RESID 63 (S): CA 58.356 58.356 57.380 0.976 RESID 63 (S): CB 64.568 64.568 64.153 0.415 RESID 63 (S): H 8.295 8.295 7.476 0.820 RESID 64 (F): N 124.863 124.863 123.321 1.542 RESID 64 (F): HA 4.171 4.171 4.266 -0.095 RESID 64 (F): CA 57.702 57.702 58.885 -1.183 RESID 64 (F): CB 37.881 37.881 39.586 -1.705 RESID 64 (F): H 7.564 7.564 7.517 0.047 RESID 65 (R): N 127.111 127.111 124.915 2.196 RESID 65 (R): HA 4.195 4.195 4.223 -0.028 RESID 65 (R): CA 54.515 54.515 55.134 -0.619 RESID 65 (R): CB 30.465 30.465 31.055 -0.590 RESID 65 (R): H 8.242 8.242 7.855 0.387 RESID 66 (G): N 104.341 104.341 107.476 -3.135 RESID 66 (G): CA 46.157 46.157 45.133 1.024 RESID 66 (G): H 5.936 5.936 6.295 -0.359 RESID 67 (D): N 117.451 117.451 119.194 -1.743 RESID 67 (D): HA 4.370 4.370 4.467 -0.097 RESID 67 (D): CA 53.900 53.900 54.896 -0.996 RESID 67 (D): CB 39.634 39.634 40.859 -1.225 RESID 67 (D): H 8.128 8.128 8.283 -0.155 RESID 68 (S): N 112.731 112.731 111.739 0.992 RESID 68 (S): HA 4.545 4.545 4.610 -0.065 RESID 68 (S): CA 56.581 56.581 56.452 0.130 RESID 68 (S): CB 66.045 66.045 65.761 0.284 RESID 68 (S): H 7.584 7.584 7.432 0.152 RESID 69 (A): N 122.244 122.244 122.959 -0.715 RESID 69 (A): HA 4.420 4.420 4.429 -0.009 RESID 69 (A): CA 52.389 52.389 51.746 0.643 RESID 69 (A): CB 18.257 18.257 19.558 -1.302 RESID 69 (A): H 8.469 8.469 8.419 0.050 RESID 70 (F): N 125.361 125.361 123.898 1.463 RESID 70 (F): HA 3.899 3.899 3.968 -0.069 RESID 70 (F): CA 61.855 61.855 61.447 0.408 RESID 70 (F): CB 38.164 38.164 39.554 -1.390 RESID 70 (F): H 9.250 9.250 9.292 -0.042 RESID 71 (Y): N 114.896 114.896 115.866 -0.970 RESID 71 (Y): HA 3.247 3.247 3.767 -0.520 RESID 71 (Y): CA 60.095 60.095 60.818 -0.723 RESID 71 (Y): CB 35.773 35.773 36.636 -0.863 RESID 71 (Y): H 8.315 8.315 8.431 -0.116 RESID 72 (T): N 115.281 115.281 117.036 -1.755 RESID 72 (T): HA 3.477 3.477 3.685 -0.208 RESID 72 (T): CA 65.532 65.532 66.095 -0.563 RESID 72 (T): CB 68.433 68.433 67.927 0.506 RESID 72 (T): H 5.906 5.906 6.808 -0.902 RESID 73 (W): N 123.677 123.677 122.609 1.068 RESID 73 (W): HA 3.905 3.905 4.418 -0.513 RESID 73 (W): CA 61.371 61.371 60.405 0.966 RESID 73 (W): CB 28.997 28.997 29.710 -0.713 RESID 73 (W): H 7.083 7.083 7.669 -0.586 RESID 74 (L): N 120.351 120.351 120.973 -0.622 RESID 74 (L): HA 3.217 3.217 3.847 -0.630 RESID 74 (L): CA 56.839 56.839 56.165 0.674 RESID 74 (L): CB 41.119 41.119 41.475 -0.356 RESID 74 (L): H 8.175 8.175 7.664 0.511 RESID 75 (Y): N 118.772 118.772 117.786 0.986 RESID 75 (Y): HA 3.886 3.886 4.136 -0.250 RESID 75 (Y): CA 58.091 58.091 59.169 -1.078 RESID 75 (Y): CB 36.073 36.073 37.559 -1.486 RESID 75 (Y): H 8.632 8.632 8.146 0.486 RESID 76 (R): N 118.716 118.716 118.457 0.259 RESID 76 (R): HA 3.811 3.811 4.091 -0.280 RESID 76 (R): CA 59.508 59.508 58.781 0.727 RESID 76 (R): CB 27.174 27.174 29.570 -2.396 RESID 76 (R): H 7.322 7.322 7.509 -0.187 RESID 77 (I): N 119.825 119.825 120.567 -0.742 RESID 77 (I): HA 3.410 3.410 3.694 -0.284 RESID 77 (I): CA 64.284 64.284 62.384 1.900 RESID 77 (I): CB 37.244 37.244 36.467 0.777 RESID 77 (I): H 6.962 6.962 7.345 -0.383 RESID 78 (A): N 125.399 125.399 122.476 2.923 RESID 78 (A): HA 3.606 3.606 4.011 -0.405 RESID 78 (A): CA 55.641 55.641 55.077 0.564 RESID 78 (A): CB 18.236 18.236 18.159 0.077 RESID 78 (A): H 8.718 8.718 7.557 1.161 RESID 79 (V): N 117.922 117.922 118.257 -0.335 RESID 79 (V): HA 3.068 3.068 3.498 -0.430 RESID 79 (V): CA 67.057 67.057 64.368 2.689 RESID 79 (V): CB 31.370 31.370 31.312 0.058 RESID 79 (V): H 8.312 8.312 7.457 0.855 RESID 80 (N): N 117.896 117.896 117.744 0.152 RESID 80 (N): HA 4.170 4.170 4.493 -0.323 RESID 80 (N): CA 56.242 56.242 56.113 0.129 RESID 80 (N): CB 37.888 37.888 38.615 -0.727 RESID 80 (N): H 7.845 7.845 7.684 0.161 RESID 81 (T): N 116.982 116.982 116.949 0.033 RESID 81 (T): HA 3.769 3.769 4.123 -0.354 RESID 81 (T): CA 66.887 66.887 66.038 0.849 RESID 81 (T): CB 68.135 68.135 68.867 -0.732 RESID 81 (T): H 8.199 8.199 7.561 0.638 RESID 82 (A): N 124.705 124.705 124.022 0.683 RESID 82 (A): HA 3.800 3.800 4.054 -0.254 RESID 82 (A): CA 55.079 55.079 54.938 0.140 RESID 82 (A): CB 18.012 18.012 18.259 -0.247 RESID 82 (A): H 8.104 8.104 7.558 0.546 RESID 83 (K): N 115.777 115.777 116.159 -0.382 RESID 83 (K): HA 4.165 4.165 4.088 0.077 RESID 83 (K): CA 56.256 56.256 59.071 -2.815 RESID 83 (K): CB 31.906 31.906 32.447 -0.541 RESID 83 (K): H 8.257 8.257 7.696 0.561 RESID 84 (N): N 116.514 116.514 117.622 -1.108 RESID 84 (N): HA 4.494 4.494 4.601 -0.107 RESID 84 (N): CA 55.013 55.013 54.794 0.219 RESID 84 (N): CB 38.672 38.672 38.853 -0.181 RESID 84 (N): H 7.770 7.770 7.668 0.102 RESID 85 (Y): N 122.857 122.857 120.977 1.880 RESID 85 (Y): HA 4.154 4.154 4.288 -0.134 RESID 85 (Y): CA 61.126 61.126 61.469 -0.343 RESID 85 (Y): CB 38.175 38.175 39.000 -0.825 RESID 85 (Y): H 7.895 7.895 7.704 0.191 RESID 86 (L): N 119.289 119.289 117.778 1.511 RESID 86 (L): HA 4.014 4.014 4.086 -0.072 RESID 86 (L): CA 57.177 57.177 57.006 0.171 RESID 86 (L): CB 41.702 41.702 42.206 -0.504 RESID 86 (L): H 7.790 7.790 7.702 0.088 RESID 87 (V): N 118.882 118.882 118.978 -0.096 RESID 87 (V): HA 3.789 3.789 3.791 -0.002 RESID 87 (V): CA 64.856 64.856 64.604 0.252 RESID 87 (V): CB 31.934 31.934 32.012 -0.078 RESID 87 (V): H 7.680 7.680 7.443 0.237 RESID 88 (A): N 123.754 123.754 120.570 3.184 RESID 88 (A): HA 4.085 4.085 4.111 -0.026 RESID 88 (A): CA 53.879 53.879 54.265 -0.386 RESID 88 (A): CB 18.287 18.287 18.598 -0.311 RESID 88 (A): H 7.972 7.972 7.414 0.558 RESID 89 (Q): N 116.479 116.479 115.803 0.676 RESID 89 (Q): HA 4.042 4.042 4.362 -0.320 RESID 89 (Q): CA 56.515 56.515 56.097 0.418 RESID 89 (Q): CB 29.054 29.054 29.731 -0.677 RESID 89 (Q): H 7.946 7.946 7.811 0.135 RESID 90 (G): N 107.603 107.603 108.071 -0.468 RESID 90 (G): CA 45.563 45.563 45.528 0.035 RESID 90 (G): H 7.999 7.999 7.808 0.191 RESID 91 (R): N 119.511 119.511 117.377 2.134 RESID 91 (R): HA 4.278 4.278 4.577 -0.299 RESID 91 (R): CA 55.967 55.967 54.929 1.038 RESID 91 (R): CB 31.151 31.151 31.515 -0.364 RESID 91 (R): H 7.837 7.837 7.532 0.305 RESID 92 (R): N 120.571 120.571 121.486 -0.915 RESID 92 (R): HA 4.229 4.229 4.374 -0.145 RESID 92 (R): CA 56.322 56.322 55.913 0.409 RESID 92 (R): CB 30.481 30.481 30.369 0.112 RESID 92 (R): H 8.035 8.035 7.908 0.127 RESID 93 (L): N 122.014 122.014 120.612 1.402 RESID 93 (L): HA 4.219 4.219 4.019 0.200 RESID 93 (L): CA 56.360 56.360 55.666 0.694 RESID 93 (L): CB 42.290 42.290 40.508 1.782 RESID 93 (L): H 8.136 8.136 8.683 -0.547 RESID 94 (E): N 120.835 120.835 119.143 1.692 RESID 94 (E): HA 4.238 4.238 4.543 -0.305 RESID 94 (E): CA 56.275 56.275 55.504 0.771 RESID 94 (E): CB 29.198 29.198 31.856 -2.658 RESID 94 (E): H 8.212 8.212 8.002 0.210 RESID 95 (L): N 122.207 122.207 126.498 -4.291 RESID 95 (L): HA 4.289 4.289 4.508 -0.219 RESID 95 (L): CA 55.350 55.350 54.028 1.322 RESID 95 (L): CB 42.072 42.072 40.693 1.379 RESID 95 (L): H 8.055 8.055 8.586 -0.531 RESID 96 (V): N 121.465 121.465 122.280 -0.815 RESID 96 (V): HA 4.287 4.287 3.991 0.296 RESID 96 (V): CA 55.222 55.222 61.687 -6.465 RESID 96 (V): CB 32.434 32.434 32.159 0.275 RESID 96 (V): H 7.862 7.862 7.476 0.386 RESID 97 (P): HA 4.350 4.350 4.418 -0.068 RESID 97 (P): CA 63.059 63.059 63.500 -0.441 RESID 97 (P): CB 31.840 31.840 31.929 -0.089 RESID 98 (R): N 121.912 121.912 119.030 2.882 RESID 98 (R): CA 59.001 59.001 55.530 3.471 RESID 98 (R): CB 33.200 33.200 32.495 0.705 RESID 98 (R): H 8.432 8.432 7.500 0.932 RESID 99 (G): N 109.968 109.968 111.267 -1.299 RESID 99 (G): CA 47.700 47.700 44.479 3.221 RESID 99 (G): H 8.430 8.430 8.445 -0.015 RESID 100 (S): N 115.520 115.520 114.903 0.617 RESID 100 (S): CA 60.831 60.831 57.339 3.492 RESID 100 (S): CB 66.378 66.378 65.008 1.370 RESID 100 (S): H 8.115 8.115 8.199 -0.084 RESID 101 (H): N 121.084 121.084 118.821 2.263 RESID 101 (H): CA 64.846 64.846 55.930 8.916 RESID 101 (H): CB 35.097 35.097 31.889 3.208 RESID 101 (H): H 8.090 8.090 8.739 -0.649 RESID 102 (H): N 123.773 123.773 119.805 3.968 RESID 102 (H): CA 58.566 58.566 55.377 3.189 RESID 102 (H): CB 32.746 32.746 31.472 1.274 RESID 102 (H): H 8.332 8.332 8.545 -0.213 RESID 103 (H): N 120.819 120.819 118.398 2.421 RESID 103 (H): CA 58.566 58.566 56.299 2.267 RESID 103 (H): CB 32.746 32.746 30.284 2.462 RESID 103 (H): H 8.234 8.234 7.464 0.770 RESID 104 (H): N 125.271 125.271 118.351 6.920 RESID 104 (H): CA 59.771 59.771 55.312 4.459 RESID 104 (H): CB 32.682 32.682 31.924 0.758 RESID 104 (H): H 8.032 8.032 7.962 0.070 N HA C CA CB H RESID 5 (L): 2.927 -0.374 ----- -0.593 -1.916 -0.021 RESID 6 (T): -1.236 -0.305 ----- -0.203 -1.470 -0.364 RESID 7 (D): -0.861 0.010 ----- 0.167 -0.843 -0.045 RESID 8 (Q): -2.970 -0.331 ----- 1.012 -0.373 0.050 RESID 9 (V): 0.889 -0.273 ----- 1.877 -0.103 -0.188 RESID 10 (L): -2.131 -0.206 ----- -0.142 -0.201 -0.558 RESID 11 (V): 0.853 0.247 ----- -6.558 -0.100 1.152 RESID 12 (E): -1.329 -0.005 ----- 0.472 -0.492 0.382 RESID 13 (R): -2.175 -0.123 ----- 0.460 -2.879 -0.088 RESID 14 (V): 6.402 -0.537 ----- 1.628 -0.242 0.979 RESID 15 (Q): 1.818 -0.086 ----- 0.944 -0.648 1.113 RESID 16 (K): -0.618 0.026 ----- -0.150 -0.150 0.113 RESID 17 (G): -0.605 ----- ----- 0.416 ----- 0.318 RESID 18 (D): -1.720 -0.181 ----- 0.088 0.855 0.266 RESID 19 (Q): -0.641 0.074 ----- 0.100 -0.563 0.308 RESID 20 (K): 1.732 -0.018 ----- 0.014 -0.363 0.018 RESID 21 (A): 0.584 -0.278 ----- 0.320 0.235 -0.392 RESID 22 (F): -2.622 -0.166 ----- 0.976 -1.508 -0.246 RESID 23 (N): -3.147 -0.064 ----- -0.353 -0.485 -0.150 RESID 24 (L): -0.891 -0.106 ----- 0.933 -0.538 -0.062 RESID 25 (L): 0.029 -0.331 ----- 0.066 -0.590 -0.181 RESID 26 (V): 3.224 -0.523 ----- 0.388 0.835 -0.476 RESID 27 (V): -2.469 -0.164 ----- 0.901 -0.072 0.488 RESID 28 (R): -0.855 -0.113 ----- -0.724 0.666 0.056 RESID 29 (Y): -3.746 0.088 ----- 1.212 2.858 0.308 RESID 30 (Q): 1.976 -0.198 ----- 1.800 -1.527 0.803 RESID 31 (H): 5.376 -0.096 ----- 0.331 -0.627 0.249 RESID 32 (K): 2.554 -0.108 ----- -0.584 -0.363 -0.233 RESID 33 (V): 4.042 -0.451 ----- 2.012 -0.084 0.083 RESID 34 (A): -0.673 -0.247 ----- 0.866 -0.480 0.824 RESID 35 (S): -0.377 -0.215 ----- 0.696 -0.497 0.348 RESID 36 (L): 5.195 -0.368 ----- 0.364 0.454 0.111 RESID 37 (V): -6.130 -0.463 ----- 1.936 0.695 0.458 RESID 38 (S): 0.584 -0.101 ----- 0.932 0.452 0.621 RESID 39 (R): 0.405 -0.023 ----- -0.008 -0.682 0.001 RESID 40 (Y): -2.345 -0.166 ----- 0.770 1.288 0.099 RESID 41 (V): -0.514 0.171 ----- -0.249 -0.673 -0.167 RESID 42 (P): ----- -0.335 ----- -0.175 -0.066 ----- RESID 43 (S): 2.480 -0.211 ----- 1.988 -4.591 0.214 RESID 44 (G): -1.434 ----- ----- 0.641 ----- 0.638 RESID 45 (D): -2.366 0.050 ----- 0.588 -0.201 -0.064 RESID 46 (V): -2.669 -0.741 ----- 2.351 -0.909 -0.531 RESID 47 (P): ----- -0.193 ----- 0.901 -0.647 ----- RESID 48 (D): -1.791 -0.062 ----- 0.815 -0.342 -0.069 RESID 49 (V): 2.292 -0.222 ----- 0.107 -0.940 0.454 RESID 50 (V): 0.664 -0.077 ----- 0.833 0.029 1.285 RESID 51 (Q): -3.157 0.138 ----- 0.002 -0.246 0.258 RESID 52 (E): -0.355 -0.014 ----- 0.112 -0.630 -0.179 RESID 53 (A): 0.528 -0.254 ----- 0.377 -1.518 1.110 RESID 54 (F): -3.785 -0.227 ----- 4.163 -0.241 0.783 RESID 55 (I): 2.105 0.166 ----- -0.770 -0.391 -0.364 RESID 56 (K): 0.315 -0.278 ----- 0.109 -1.232 0.326 RESID 57 (A): -1.088 -0.145 ----- -0.346 -0.697 0.633 RESID 58 (Y): -1.778 -0.182 ----- 0.195 -0.490 0.415 RESID 59 (R): -1.634 -0.116 ----- 0.027 -0.131 0.301 RESID 60 (A): -0.553 0.272 ----- -1.237 -0.579 0.243 RESID 61 (L): 2.759 0.051 ----- 1.050 -0.052 -0.509 RESID 62 (D): -0.715 -0.053 ----- 0.637 -0.986 0.673 RESID 63 (S): 0.054 -0.139 ----- 0.976 0.415 0.820 RESID 64 (F): 1.542 -0.095 ----- -1.183 -1.705 0.047 RESID 65 (R): 2.196 -0.028 ----- -0.619 -0.590 0.387 RESID 66 (G): -3.135 ----- ----- 1.024 ----- -0.359 RESID 67 (D): -1.743 -0.097 ----- -0.996 -1.225 -0.155 RESID 68 (S): 0.992 -0.065 ----- 0.130 0.284 0.152 RESID 69 (A): -0.715 -0.009 ----- 0.643 -1.302 0.050 RESID 70 (F): 1.463 -0.069 ----- 0.408 -1.390 -0.042 RESID 71 (Y): -0.970 -0.520 ----- -0.723 -0.863 -0.116 RESID 72 (T): -1.755 -0.208 ----- -0.563 0.506 -0.902 RESID 73 (W): 1.068 -0.513 ----- 0.966 -0.713 -0.586 RESID 74 (L): -0.622 -0.630 ----- 0.674 -0.356 0.511 RESID 75 (Y): 0.986 -0.250 ----- -1.078 -1.486 0.486 RESID 76 (R): 0.259 -0.280 ----- 0.727 -2.396 -0.187 RESID 77 (I): -0.742 -0.284 ----- 1.900 0.777 -0.383 RESID 78 (A): 2.923 -0.405 ----- 0.564 0.077 1.161 RESID 79 (V): -0.335 -0.430 ----- 2.689 0.058 0.855 RESID 80 (N): 0.152 -0.323 ----- 0.129 -0.727 0.161 RESID 81 (T): 0.033 -0.354 ----- 0.849 -0.732 0.638 RESID 82 (A): 0.683 -0.254 ----- 0.140 -0.247 0.546 RESID 83 (K): -0.382 0.077 ----- -2.815 -0.541 0.561 RESID 84 (N): -1.108 -0.107 ----- 0.219 -0.181 0.102 RESID 85 (Y): 1.880 -0.134 ----- -0.343 -0.825 0.191 RESID 86 (L): 1.511 -0.072 ----- 0.171 -0.504 0.088 RESID 87 (V): -0.096 -0.002 ----- 0.252 -0.078 0.237 RESID 88 (A): 3.184 -0.026 ----- -0.386 -0.311 0.558 RESID 89 (Q): 0.676 -0.320 ----- 0.418 -0.677 0.135 RESID 90 (G): -0.468 ----- ----- 0.035 ----- 0.191 RESID 91 (R): 2.134 -0.299 ----- 1.038 -0.364 0.305 RESID 92 (R): -0.915 -0.145 ----- 0.409 0.112 0.127 RESID 93 (L): 1.402 0.200 ----- 0.694 1.782 -0.547 RESID 94 (E): 1.692 -0.305 ----- 0.771 -2.658 0.210 RESID 95 (L): -4.291 -0.219 ----- 1.322 1.379 -0.531 RESID 96 (V): -0.815 0.296 ----- -6.465 0.275 0.386 RESID 97 (P): ----- -0.068 ----- -0.441 -0.089 ----- RESID 98 (R): 2.882 ----- ----- 3.471 0.705 0.932 RESID 99 (G): -1.299 ----- ----- 3.221 ----- -0.015 RESID 100 (S): 0.617 ----- ----- 3.492 1.370 -0.084 RESID 101 (H): 2.263 ----- ----- 8.916 3.208 -0.649 RESID 102 (H): 3.968 ----- ----- 3.189 1.274 -0.213 RESID 103 (H): 2.421 ----- ----- 2.267 2.462 0.770 RESID 104 (H): 6.920 ----- ----- 4.459 0.758 0.070 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 98 Average Difference: -0.152 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 98 Average Difference: 0.144 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 101 Average Difference: -0.559 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 96 Average Difference: 0.308 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 98 Average Difference: -0.179 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 118.711 3.125 RESID 4 (Q): HA 4.292 4.292 4.505 -0.213 RESID 4 (Q): CA 56.432 56.432 55.727 0.705 RESID 4 (Q): CB 30.169 30.169 29.837 0.332 RESID 4 (Q): H 8.497 8.497 8.425 0.072 RESID 5 (L): N 124.114 124.114 120.661 3.453 RESID 5 (L): HA 4.534 4.534 4.811 -0.277 RESID 5 (L): CA 53.594 53.594 54.071 -0.477 RESID 5 (L): CB 41.733 41.733 44.851 -3.118 RESID 5 (L): H 8.542 8.542 7.590 0.952 RESID 6 (T): N 114.474 114.474 111.886 2.588 RESID 6 (T): HA 4.322 4.322 4.689 -0.367 RESID 6 (T): CA 60.949 60.949 60.934 0.014 RESID 6 (T): CB 70.373 70.373 72.079 -1.706 RESID 6 (T): H 7.954 7.954 8.146 -0.192 RESID 7 (D): N 120.521 120.521 121.397 -0.876 RESID 7 (D): HA 4.082 4.082 4.098 -0.016 RESID 7 (D): CA 57.440 57.440 57.197 0.243 RESID 7 (D): CB 39.539 39.539 40.429 -0.890 RESID 7 (D): H 8.937 8.937 8.970 -0.033 RESID 8 (Q): N 116.091 116.091 119.047 -2.956 RESID 8 (Q): HA 3.819 3.819 4.105 -0.286 RESID 8 (Q): CA 59.484 59.484 58.853 0.631 RESID 8 (Q): CB 27.807 27.807 28.351 -0.544 RESID 8 (Q): H 8.410 8.410 8.407 0.003 RESID 9 (V): N 120.140 120.140 119.237 0.903 RESID 9 (V): HA 3.706 3.706 3.958 -0.252 RESID 9 (V): CA 65.917 65.917 63.991 1.926 RESID 9 (V): CB 31.328 31.328 31.830 -0.502 RESID 9 (V): H 7.410 7.410 7.555 -0.145 RESID 10 (L): N 119.430 119.430 121.037 -1.607 RESID 10 (L): HA 3.891 3.891 4.049 -0.158 RESID 10 (L): CA 58.097 58.097 58.284 -0.187 RESID 10 (L): CB 41.140 41.140 41.640 -0.500 RESID 10 (L): H 7.752 7.752 8.264 -0.511 RESID 11 (V): N 119.067 119.067 118.021 1.046 RESID 11 (V): HA 3.832 3.832 3.501 0.331 RESID 11 (V): CA 59.388 59.388 65.879 -6.491 RESID 11 (V): CB 31.333 31.333 31.396 -0.063 RESID 11 (V): H 8.597 8.597 7.404 1.193 RESID 12 (E): N 118.911 118.911 119.958 -1.047 RESID 12 (E): HA 4.022 4.022 4.048 -0.026 RESID 12 (E): CA 59.513 59.513 58.954 0.559 RESID 12 (E): CB 28.959 28.959 29.436 -0.477 RESID 12 (E): H 7.849 7.849 7.509 0.340 RESID 13 (R): N 117.446 117.446 119.970 -2.524 RESID 13 (R): HA 4.003 4.003 4.080 -0.077 RESID 13 (R): CA 59.782 59.782 59.379 0.403 RESID 13 (R): CB 27.471 27.471 30.406 -2.935 RESID 13 (R): H 7.964 7.964 8.043 -0.079 RESID 14 (V): N 121.785 121.785 114.756 7.029 RESID 14 (V): HA 3.741 3.741 4.171 -0.430 RESID 14 (V): CA 66.155 66.155 64.669 1.486 RESID 14 (V): CB 31.357 31.357 31.686 -0.329 RESID 14 (V): H 8.408 8.408 7.456 0.952 RESID 15 (Q): N 120.193 120.193 119.158 1.035 RESID 15 (Q): HA 4.058 4.058 4.186 -0.128 RESID 15 (Q): CA 58.467 58.467 57.810 0.657 RESID 15 (Q): CB 28.006 28.006 28.811 -0.805 RESID 15 (Q): H 8.597 8.597 7.634 0.963 RESID 16 (K): N 117.100 117.100 117.742 -0.642 RESID 16 (K): HA 4.358 4.358 4.326 0.032 RESID 16 (K): CA 55.965 55.965 56.106 -0.141 RESID 16 (K): CB 32.208 32.208 32.370 -0.162 RESID 16 (K): H 7.578 7.578 7.454 0.124 RESID 17 (G): N 107.064 107.064 107.713 -0.649 RESID 17 (G): CA 45.276 45.276 44.790 0.486 RESID 17 (G): H 7.908 7.908 7.564 0.344 RESID 18 (D): N 121.345 121.345 123.108 -1.763 RESID 18 (D): HA 4.738 4.738 4.863 -0.125 RESID 18 (D): CA 52.973 52.973 53.844 -0.871 RESID 18 (D): CB 40.799 40.799 40.262 0.537 RESID 18 (D): H 8.141 8.141 7.923 0.218 RESID 19 (Q): N 125.111 125.111 125.292 -0.181 RESID 19 (Q): HA 4.131 4.131 4.105 0.026 RESID 19 (Q): CA 58.628 58.628 58.540 0.088 RESID 19 (Q): CB 28.362 28.362 28.966 -0.605 RESID 19 (Q): H 8.442 8.442 8.286 0.156 RESID 20 (K): N 119.275 119.275 117.736 1.539 RESID 20 (K): HA 4.119 4.119 4.117 0.002 RESID 20 (K): CA 58.550 58.550 58.621 -0.071 RESID 20 (K): CB 31.343 31.343 31.730 -0.387 RESID 20 (K): H 8.327 8.327 8.283 0.044 RESID 21 (A): N 121.620 121.620 120.841 0.779 RESID 21 (A): HA 3.993 3.993 4.267 -0.274 RESID 21 (A): CA 54.323 54.323 53.968 0.355 RESID 21 (A): CB 18.569 18.569 18.347 0.222 RESID 21 (A): H 7.494 7.494 7.803 -0.309 RESID 22 (F): N 117.609 117.609 120.240 -2.631 RESID 22 (F): HA 4.038 4.038 4.179 -0.141 RESID 22 (F): CA 61.597 61.597 60.749 0.848 RESID 22 (F): CB 38.194 38.194 39.729 -1.535 RESID 22 (F): H 7.762 7.762 7.993 -0.231 RESID 23 (N): N 115.810 115.810 118.896 -3.086 RESID 23 (N): HA 4.170 4.170 4.254 -0.084 RESID 23 (N): CA 56.208 56.208 56.545 -0.337 RESID 23 (N): CB 37.887 37.887 38.390 -0.503 RESID 23 (N): H 7.737 7.737 7.887 -0.150 RESID 24 (L): N 117.795 117.795 118.631 -0.836 RESID 24 (L): HA 4.010 4.010 4.096 -0.086 RESID 24 (L): CA 57.733 57.733 56.699 1.034 RESID 24 (L): CB 41.369 41.369 41.915 -0.546 RESID 24 (L): H 7.385 7.385 7.400 -0.015 RESID 25 (L): N 120.574 120.574 120.238 0.336 RESID 25 (L): HA 3.961 3.961 4.258 -0.297 RESID 25 (L): CA 57.770 57.770 57.561 0.209 RESID 25 (L): CB 41.646 41.646 42.320 -0.674 RESID 25 (L): H 7.115 7.115 7.226 -0.111 RESID 26 (V): N 119.626 119.626 115.973 3.653 RESID 26 (V): HA 2.843 2.843 3.367 -0.524 RESID 26 (V): CA 65.743 65.743 65.345 0.398 RESID 26 (V): CB 30.577 30.577 30.134 0.443 RESID 26 (V): H 7.513 7.513 7.919 -0.406 RESID 27 (V): N 117.230 117.230 119.279 -2.049 RESID 27 (V): HA 3.554 3.554 3.780 -0.226 RESID 27 (V): CA 65.759 65.759 65.009 0.750 RESID 27 (V): CB 31.638 31.638 31.323 0.315 RESID 27 (V): H 7.822 7.822 7.326 0.496 RESID 28 (R): N 118.438 118.438 119.139 -0.701 RESID 28 (R): HA 3.898 3.898 4.045 -0.147 RESID 28 (R): CA 58.939 58.939 59.206 -0.267 RESID 28 (R): CB 30.990 30.990 30.108 0.882 RESID 28 (R): H 7.547 7.547 7.420 0.127 RESID 29 (Y): N 112.829 112.829 116.138 -3.309 RESID 29 (Y): HA 4.844 4.844 4.838 0.006 RESID 29 (Y): CA 60.998 60.998 59.273 1.725 RESID 29 (Y): CB 40.847 40.847 38.112 2.735 RESID 29 (Y): H 7.791 7.791 7.429 0.362 RESID 30 (Q): N 123.084 123.084 121.376 1.708 RESID 30 (Q): HA 4.152 4.152 4.412 -0.260 RESID 30 (Q): CA 61.284 61.284 59.641 1.643 RESID 30 (Q): CB 26.877 26.877 28.614 -1.737 RESID 30 (Q): H 9.056 9.056 8.204 0.852 RESID 31 (H): N 122.297 122.297 118.451 3.846 RESID 31 (H): HA 4.476 4.476 4.540 -0.064 RESID 31 (H): CA 59.280 59.280 58.827 0.453 RESID 31 (H): CB 29.558 29.558 30.037 -0.479 RESID 31 (H): H 8.486 8.486 8.362 0.124 RESID 32 (K): N 122.300 122.300 119.471 2.829 RESID 32 (K): HA 4.081 4.081 4.062 0.019 RESID 32 (K): CA 58.919 58.919 59.115 -0.196 RESID 32 (K): CB 32.569 32.569 32.722 -0.153 RESID 32 (K): H 7.801 7.801 8.070 -0.269 RESID 33 (V): N 119.668 119.668 119.661 0.007 RESID 33 (V): HA 3.480 3.480 3.772 -0.292 RESID 33 (V): CA 66.912 66.912 66.220 0.692 RESID 33 (V): CB 31.020 31.020 31.680 -0.660 RESID 33 (V): H 8.773 8.773 8.783 -0.010 RESID 34 (A): N 122.504 122.504 120.867 1.637 RESID 34 (A): HA 3.766 3.766 3.987 -0.221 RESID 34 (A): CA 55.657 55.657 54.742 0.915 RESID 34 (A): CB 17.538 17.538 17.933 -0.396 RESID 34 (A): H 8.489 8.489 7.775 0.714 RESID 35 (S): N 113.320 113.320 114.080 -0.760 RESID 35 (S): HA 4.071 4.071 4.193 -0.122 RESID 35 (S): CA 61.635 61.635 61.035 0.600 RESID 35 (S): CB 62.638 62.638 63.120 -0.482 RESID 35 (S): H 7.903 7.903 7.486 0.417 RESID 36 (L): N 122.623 122.623 117.510 5.113 RESID 36 (L): HA 4.080 4.080 4.384 -0.304 RESID 36 (L): CA 57.752 57.752 57.469 0.282 RESID 36 (L): CB 42.334 42.334 41.985 0.349 RESID 36 (L): H 7.518 7.518 7.357 0.161 RESID 37 (V): N 113.939 113.939 119.445 -5.506 RESID 37 (V): HA 3.751 3.751 4.076 -0.325 RESID 37 (V): CA 65.776 65.776 64.749 1.027 RESID 37 (V): CB 31.320 31.320 31.021 0.299 RESID 37 (V): H 8.596 8.596 8.432 0.164 RESID 38 (S): N 116.049 116.049 115.368 0.681 RESID 38 (S): HA 4.265 4.265 4.364 -0.099 RESID 38 (S): CA 60.714 60.714 59.747 0.967 RESID 38 (S): CB 63.063 63.063 62.704 0.359 RESID 38 (S): H 8.179 8.179 7.642 0.537 RESID 39 (R): N 118.931 118.931 118.607 0.324 RESID 39 (R): HA 4.022 4.022 4.027 -0.005 RESID 39 (R): CA 57.401 57.401 57.403 -0.002 RESID 39 (R): CB 29.566 29.566 30.270 -0.704 RESID 39 (R): H 7.292 7.292 7.311 -0.019 RESID 40 (Y): N 114.038 114.038 116.155 -2.117 RESID 40 (Y): HA 4.502 4.502 4.659 -0.157 RESID 40 (Y): CA 58.976 58.976 58.222 0.754 RESID 40 (Y): CB 42.285 42.285 41.068 1.217 RESID 40 (Y): H 7.809 7.809 7.604 0.205 RESID 41 (V): N 112.714 112.714 112.500 0.214 RESID 41 (V): HA 4.907 4.907 4.729 0.178 RESID 41 (V): CA 57.713 57.713 58.272 -0.558 RESID 41 (V): CB 32.855 32.855 34.413 -1.558 RESID 41 (V): H 7.353 7.353 7.437 -0.084 RESID 42 (P): HA 4.421 4.421 4.662 -0.241 RESID 42 (P): CA 62.479 62.479 62.748 -0.269 RESID 42 (P): CB 32.542 32.542 32.554 -0.012 RESID 43 (S): N 116.960 116.960 115.305 1.655 RESID 43 (S): HA 4.021 4.021 4.225 -0.204 RESID 43 (S): CA 61.940 61.940 60.617 1.323 RESID 43 (S): CB 58.147 58.147 62.595 -4.448 RESID 43 (S): H 8.647 8.647 8.513 0.134 RESID 44 (G): N 107.725 107.725 109.120 -1.395 RESID 44 (G): CA 46.165 46.165 45.460 0.705 RESID 44 (G): H 8.839 8.839 8.224 0.615 RESID 45 (D): N 117.523 117.523 119.741 -2.218 RESID 45 (D): HA 4.881 4.881 4.799 0.082 RESID 45 (D): CA 54.731 54.731 53.985 0.746 RESID 45 (D): CB 42.329 42.329 42.262 0.067 RESID 45 (D): H 7.763 7.763 7.871 -0.108 RESID 46 (V): N 119.354 119.354 121.970 -2.616 RESID 46 (V): HA 3.251 3.251 3.983 -0.732 RESID 46 (V): CA 68.653 68.653 66.219 2.434 RESID 46 (V): CB 29.555 29.555 30.496 -0.941 RESID 46 (V): H 7.184 7.184 7.659 -0.475 RESID 47 (P): HA 4.134 4.134 4.379 -0.245 RESID 47 (P): CA 66.325 66.325 65.274 1.051 RESID 47 (P): CB 30.646 30.646 31.289 -0.643 RESID 48 (D): N 116.915 116.915 118.745 -1.830 RESID 48 (D): HA 4.406 4.406 4.523 -0.117 RESID 48 (D): CA 57.138 57.138 56.159 0.979 RESID 48 (D): CB 40.514 40.514 40.968 -0.454 RESID 48 (D): H 7.504 7.504 7.544 -0.040 RESID 49 (V): N 121.927 121.927 119.763 2.164 RESID 49 (V): HA 3.343 3.343 3.632 -0.289 RESID 49 (V): CA 66.090 66.090 65.705 0.385 RESID 49 (V): CB 30.616 30.616 31.670 -1.054 RESID 49 (V): H 7.759 7.759 7.329 0.430 RESID 50 (V): N 120.541 120.541 120.205 0.336 RESID 50 (V): HA 3.230 3.230 3.285 -0.055 RESID 50 (V): CA 67.236 67.236 66.604 0.632 RESID 50 (V): CB 31.468 31.468 31.297 0.171 RESID 50 (V): H 8.706 8.706 7.461 1.245 RESID 51 (Q): N 116.338 116.338 119.504 -3.166 RESID 51 (Q): HA 4.228 4.228 4.073 0.155 RESID 51 (Q): CA 59.226 59.226 59.335 -0.109 RESID 51 (Q): CB 28.364 28.364 28.606 -0.242 RESID 51 (Q): H 7.753 7.753 7.553 0.200 RESID 52 (E): N 119.610 119.610 119.903 -0.293 RESID 52 (E): HA 4.093 4.093 4.127 -0.034 RESID 52 (E): CA 59.077 59.077 58.903 0.174 RESID 52 (E): CB 28.924 28.924 29.577 -0.653 RESID 52 (E): H 7.980 7.980 8.180 -0.200 RESID 53 (A): N 121.821 121.821 122.272 -0.451 RESID 53 (A): HA 3.914 3.914 4.143 -0.229 RESID 53 (A): CA 55.080 55.080 54.700 0.380 RESID 53 (A): CB 16.773 16.773 18.323 -1.550 RESID 53 (A): H 8.710 8.710 7.661 1.049 RESID 54 (F): N 114.149 114.149 117.820 -3.671 RESID 54 (F): HA 4.449 4.449 4.602 -0.153 RESID 54 (F): CA 63.361 63.361 59.643 3.718 RESID 54 (F): CB 38.747 38.747 38.559 0.188 RESID 54 (F): H 8.039 8.039 7.658 0.381 RESID 55 (I): N 122.502 122.502 120.049 2.453 RESID 55 (I): HA 3.956 3.956 3.793 0.163 RESID 55 (I): CA 64.891 64.891 65.622 -0.731 RESID 55 (I): CB 37.487 37.487 37.883 -0.396 RESID 55 (I): H 8.213 8.213 8.613 -0.400 RESID 56 (K): N 120.433 120.433 120.185 0.248 RESID 56 (K): HA 3.879 3.879 4.130 -0.251 RESID 56 (K): CA 59.203 59.203 59.252 -0.049 RESID 56 (K): CB 31.382 31.382 32.581 -1.199 RESID 56 (K): H 8.500 8.500 8.157 0.343 RESID 57 (A): N 121.318 121.318 122.746 -1.428 RESID 57 (A): HA 4.023 4.023 4.177 -0.154 RESID 57 (A): CA 54.768 54.768 55.148 -0.379 RESID 57 (A): CB 17.986 17.986 18.673 -0.687 RESID 57 (A): H 8.542 8.542 8.148 0.394 RESID 58 (Y): N 117.483 117.483 119.460 -1.977 RESID 58 (Y): HA 3.629 3.629 3.776 -0.147 RESID 58 (Y): CA 61.601 61.601 61.581 0.020 RESID 58 (Y): CB 37.707 37.707 38.189 -0.482 RESID 58 (Y): H 8.447 8.447 8.137 0.310 RESID 59 (R): N 116.176 116.176 118.188 -2.012 RESID 59 (R): HA 3.896 3.896 4.013 -0.117 RESID 59 (R): CA 58.265 58.265 58.459 -0.194 RESID 59 (R): CB 30.045 30.045 30.178 -0.133 RESID 59 (R): H 8.128 8.128 7.763 0.365 RESID 60 (A): N 119.750 119.750 120.406 -0.656 RESID 60 (A): HA 4.773 4.773 4.437 0.336 RESID 60 (A): CA 51.517 51.517 53.055 -1.538 RESID 60 (A): CB 19.135 19.135 19.369 -0.234 RESID 60 (A): H 7.881 7.881 7.584 0.297 RESID 61 (L): N 124.006 124.006 121.072 2.934 RESID 61 (L): HA 4.100 4.100 4.005 0.095 RESID 61 (L): CA 58.031 58.031 57.006 1.025 RESID 61 (L): CB 42.026 42.026 42.009 0.017 RESID 61 (L): H 7.582 7.582 8.140 -0.558 RESID 62 (D): N 117.570 117.570 119.465 -1.895 RESID 62 (D): HA 4.326 4.326 4.397 -0.071 RESID 62 (D): CA 56.466 56.466 55.992 0.474 RESID 62 (D): CB 39.677 39.677 40.553 -0.876 RESID 62 (D): H 8.503 8.503 8.025 0.478 RESID 63 (S): N 112.949 112.949 114.099 -1.150 RESID 63 (S): HA 4.451 4.451 4.510 -0.059 RESID 63 (S): CA 58.356 58.356 57.934 0.422 RESID 63 (S): CB 64.568 64.568 64.830 -0.262 RESID 63 (S): H 8.295 8.295 7.546 0.749 RESID 64 (F): N 124.863 124.863 123.244 1.619 RESID 64 (F): HA 4.171 4.171 4.281 -0.110 RESID 64 (F): CA 57.702 57.702 58.794 -1.092 RESID 64 (F): CB 37.881 37.881 39.699 -1.817 RESID 64 (F): H 7.564 7.564 7.549 0.015 RESID 65 (R): N 127.111 127.111 124.483 2.628 RESID 65 (R): HA 4.195 4.195 4.232 -0.037 RESID 65 (R): CA 54.515 54.515 55.243 -0.728 RESID 65 (R): CB 30.465 30.465 31.141 -0.676 RESID 65 (R): H 8.242 8.242 7.748 0.494 RESID 66 (G): N 104.341 104.341 107.103 -2.762 RESID 66 (G): CA 46.157 46.157 45.041 1.116 RESID 66 (G): H 5.936 5.936 6.197 -0.261 RESID 67 (D): N 117.451 117.451 119.186 -1.735 RESID 67 (D): HA 4.370 4.370 4.441 -0.071 RESID 67 (D): CA 53.900 53.900 54.805 -0.905 RESID 67 (D): CB 39.634 39.634 40.836 -1.202 RESID 67 (D): H 8.128 8.128 8.079 0.049 RESID 68 (S): N 112.731 112.731 112.146 0.585 RESID 68 (S): HA 4.545 4.545 4.572 -0.027 RESID 68 (S): CA 56.581 56.581 56.753 -0.172 RESID 68 (S): CB 66.045 66.045 66.150 -0.105 RESID 68 (S): H 7.584 7.584 7.428 0.156 RESID 69 (A): N 122.244 122.244 122.310 -0.066 RESID 69 (A): HA 4.420 4.420 4.468 -0.048 RESID 69 (A): CA 52.389 52.389 51.968 0.421 RESID 69 (A): CB 18.257 18.257 19.429 -1.172 RESID 69 (A): H 8.469 8.469 8.377 0.092 RESID 70 (F): N 125.361 125.361 124.410 0.951 RESID 70 (F): HA 3.899 3.899 3.960 -0.061 RESID 70 (F): CA 61.855 61.855 61.325 0.530 RESID 70 (F): CB 38.164 38.164 39.624 -1.460 RESID 70 (F): H 9.250 9.250 9.188 0.062 RESID 71 (Y): N 114.896 114.896 115.201 -0.305 RESID 71 (Y): HA 3.247 3.247 3.736 -0.489 RESID 71 (Y): CA 60.095 60.095 60.157 -0.062 RESID 71 (Y): CB 35.773 35.773 36.623 -0.850 RESID 71 (Y): H 8.315 8.315 8.240 0.075 RESID 72 (T): N 115.281 115.281 117.677 -2.396 RESID 72 (T): HA 3.477 3.477 4.050 -0.573 RESID 72 (T): CA 65.532 65.532 67.059 -1.527 RESID 72 (T): CB 68.433 68.433 68.105 0.328 RESID 72 (T): H 5.906 5.906 6.987 -1.081 RESID 73 (W): N 123.677 123.677 122.873 0.804 RESID 73 (W): HA 3.905 3.905 4.413 -0.508 RESID 73 (W): CA 61.371 61.371 60.449 0.922 RESID 73 (W): CB 28.997 28.997 29.697 -0.700 RESID 73 (W): H 7.083 7.083 7.695 -0.612 RESID 74 (L): N 120.351 120.351 120.963 -0.612 RESID 74 (L): HA 3.217 3.217 3.777 -0.560 RESID 74 (L): CA 56.839 56.839 56.293 0.546 RESID 74 (L): CB 41.119 41.119 41.345 -0.226 RESID 74 (L): H 8.175 8.175 7.646 0.529 RESID 75 (Y): N 118.772 118.772 117.354 1.418 RESID 75 (Y): HA 3.886 3.886 4.229 -0.343 RESID 75 (Y): CA 58.091 58.091 59.399 -1.308 RESID 75 (Y): CB 36.073 36.073 37.359 -1.286 RESID 75 (Y): H 8.632 8.632 7.856 0.776 RESID 76 (R): N 118.716 118.716 118.376 0.340 RESID 76 (R): HA 3.811 3.811 4.097 -0.286 RESID 76 (R): CA 59.508 59.508 58.807 0.701 RESID 76 (R): CB 27.174 27.174 29.616 -2.442 RESID 76 (R): H 7.322 7.322 7.434 -0.112 RESID 77 (I): N 119.825 119.825 120.685 -0.860 RESID 77 (I): HA 3.410 3.410 3.732 -0.322 RESID 77 (I): CA 64.284 64.284 61.820 2.464 RESID 77 (I): CB 37.244 37.244 36.276 0.968 RESID 77 (I): H 6.962 6.962 7.452 -0.490 RESID 78 (A): N 125.399 125.399 122.978 2.421 RESID 78 (A): HA 3.606 3.606 4.065 -0.459 RESID 78 (A): CA 55.641 55.641 54.998 0.643 RESID 78 (A): CB 18.236 18.236 18.512 -0.276 RESID 78 (A): H 8.718 8.718 7.592 1.126 RESID 79 (V): N 117.922 117.922 117.531 0.391 RESID 79 (V): HA 3.068 3.068 3.575 -0.507 RESID 79 (V): CA 67.057 67.057 64.476 2.581 RESID 79 (V): CB 31.370 31.370 31.253 0.117 RESID 79 (V): H 8.312 8.312 7.550 0.762 RESID 80 (N): N 117.896 117.896 118.325 -0.429 RESID 80 (N): HA 4.170 4.170 4.506 -0.336 RESID 80 (N): CA 56.242 56.242 55.839 0.403 RESID 80 (N): CB 37.888 37.888 38.206 -0.318 RESID 80 (N): H 7.845 7.845 7.764 0.081 RESID 81 (T): N 116.982 116.982 117.231 -0.249 RESID 81 (T): HA 3.769 3.769 4.172 -0.403 RESID 81 (T): CA 66.887 66.887 65.809 1.078 RESID 81 (T): CB 68.135 68.135 68.831 -0.695 RESID 81 (T): H 8.199 8.199 7.678 0.521 RESID 82 (A): N 124.705 124.705 124.141 0.564 RESID 82 (A): HA 3.800 3.800 4.059 -0.259 RESID 82 (A): CA 55.079 55.079 54.909 0.170 RESID 82 (A): CB 18.012 18.012 18.321 -0.309 RESID 82 (A): H 8.104 8.104 7.556 0.548 RESID 83 (K): N 115.777 115.777 116.795 -1.018 RESID 83 (K): HA 4.165 4.165 4.063 0.102 RESID 83 (K): CA 56.256 56.256 59.276 -3.020 RESID 83 (K): CB 31.906 31.906 32.358 -0.452 RESID 83 (K): H 8.257 8.257 7.772 0.485 RESID 84 (N): N 116.514 116.514 117.733 -1.219 RESID 84 (N): HA 4.494 4.494 4.538 -0.044 RESID 84 (N): CA 55.013 55.013 54.896 0.117 RESID 84 (N): CB 38.672 38.672 38.558 0.114 RESID 84 (N): H 7.770 7.770 7.652 0.118 RESID 85 (Y): N 122.857 122.857 121.243 1.614 RESID 85 (Y): HA 4.154 4.154 4.252 -0.098 RESID 85 (Y): CA 61.126 61.126 61.554 -0.428 RESID 85 (Y): CB 38.175 38.175 38.950 -0.775 RESID 85 (Y): H 7.895 7.895 7.647 0.248 RESID 86 (L): N 119.289 119.289 118.077 1.212 RESID 86 (L): HA 4.014 4.014 4.103 -0.089 RESID 86 (L): CA 57.177 57.177 57.514 -0.337 RESID 86 (L): CB 41.702 41.702 42.111 -0.409 RESID 86 (L): H 7.790 7.790 7.864 -0.074 RESID 87 (V): N 118.882 118.882 113.014 5.868 RESID 87 (V): HA 3.789 3.789 3.913 -0.124 RESID 87 (V): CA 64.856 64.856 64.311 0.545 RESID 87 (V): CB 31.934 31.934 31.305 0.629 RESID 87 (V): H 7.680 7.680 7.439 0.241 RESID 88 (A): N 123.754 123.754 122.807 0.947 RESID 88 (A): HA 4.085 4.085 4.022 0.063 RESID 88 (A): CA 53.879 53.879 54.330 -0.451 RESID 88 (A): CB 18.287 18.287 18.546 -0.259 RESID 88 (A): H 7.972 7.972 7.414 0.558 RESID 89 (Q): N 116.479 116.479 115.513 0.966 RESID 89 (Q): HA 4.042 4.042 4.390 -0.348 RESID 89 (Q): CA 56.515 56.515 56.691 -0.176 RESID 89 (Q): CB 29.054 29.054 29.281 -0.227 RESID 89 (Q): H 7.946 7.946 7.579 0.367 RESID 90 (G): N 107.603 107.603 108.733 -1.130 RESID 90 (G): CA 45.563 45.563 46.273 -0.710 RESID 90 (G): H 7.999 7.999 7.916 0.083 RESID 91 (R): N 119.511 119.511 119.389 0.122 RESID 91 (R): HA 4.278 4.278 4.418 -0.140 RESID 91 (R): CA 55.967 55.967 56.552 -0.585 RESID 91 (R): CB 31.151 31.151 30.258 0.893 RESID 91 (R): H 7.837 7.837 7.729 0.108 RESID 92 (R): N 120.571 120.571 119.329 1.242 RESID 92 (R): HA 4.229 4.229 4.531 -0.302 RESID 92 (R): CA 56.322 56.322 56.118 0.203 RESID 92 (R): CB 30.481 30.481 31.421 -0.940 RESID 92 (R): H 8.035 8.035 7.611 0.424 RESID 93 (L): N 122.014 122.014 118.003 4.011 RESID 93 (L): HA 4.219 4.219 4.751 -0.532 RESID 93 (L): CA 56.360 56.360 55.302 1.058 RESID 93 (L): CB 42.290 42.290 42.757 -0.467 RESID 93 (L): H 8.136 8.136 7.380 0.756 RESID 94 (E): N 120.835 120.835 119.637 1.198 RESID 94 (E): HA 4.238 4.238 4.122 0.116 RESID 94 (E): CA 56.275 56.275 58.561 -2.286 RESID 94 (E): CB 29.198 29.198 29.803 -0.605 RESID 94 (E): H 8.212 8.212 8.332 -0.120 RESID 95 (L): N 122.207 122.207 116.973 5.234 RESID 95 (L): HA 4.289 4.289 4.443 -0.154 RESID 95 (L): CA 55.350 55.350 55.460 -0.110 RESID 95 (L): CB 42.072 42.072 44.047 -1.975 RESID 95 (L): H 8.055 8.055 7.594 0.461 RESID 96 (V): N 121.465 121.465 120.248 1.217 RESID 96 (V): HA 4.287 4.287 4.519 -0.232 RESID 96 (V): CA 55.222 55.222 59.410 -4.188 RESID 96 (V): CB 32.434 32.434 34.882 -2.448 RESID 96 (V): H 7.862 7.862 7.752 0.110 RESID 97 (P): HA 4.350 4.350 4.923 -0.573 RESID 97 (P): CA 63.059 63.059 62.903 0.156 RESID 97 (P): CB 31.840 31.840 31.863 -0.023 RESID 98 (R): N 121.912 121.912 120.186 1.726 RESID 98 (R): CA 59.001 59.001 57.522 1.479 RESID 98 (R): CB 33.200 33.200 28.317 4.883 RESID 98 (R): H 8.432 8.432 8.655 -0.223 RESID 99 (G): N 109.968 109.968 105.358 4.610 RESID 99 (G): CA 47.700 47.700 44.886 2.814 RESID 99 (G): H 8.430 8.430 7.830 0.600 RESID 100 (S): N 115.520 115.520 115.437 0.083 RESID 100 (S): CA 60.831 60.831 58.248 2.583 RESID 100 (S): CB 66.378 66.378 63.953 2.425 RESID 100 (S): H 8.115 8.115 8.029 0.086 RESID 101 (H): N 121.084 121.084 119.169 1.915 RESID 101 (H): CA 64.846 64.846 55.309 9.537 RESID 101 (H): CB 35.097 35.097 31.157 3.940 RESID 101 (H): H 8.090 8.090 7.982 0.108 RESID 102 (H): N 123.773 123.773 118.039 5.734 RESID 102 (H): CA 58.566 58.566 55.316 3.250 RESID 102 (H): CB 32.746 32.746 31.263 1.483 RESID 102 (H): H 8.332 8.332 8.563 -0.231 RESID 103 (H): N 120.819 120.819 118.529 2.290 RESID 103 (H): CA 58.566 58.566 56.584 1.982 RESID 103 (H): CB 32.746 32.746 30.887 1.859 RESID 103 (H): H 8.234 8.234 8.229 0.005 RESID 104 (H): N 125.271 125.271 117.543 7.728 RESID 104 (H): CA 59.771 59.771 55.648 4.123 RESID 104 (H): CB 32.682 32.682 30.456 2.225 RESID 104 (H): H 8.032 8.032 8.703 -0.671 N HA C CA CB H RESID 5 (L): 3.453 -0.277 ----- -0.477 -3.118 0.952 RESID 6 (T): 2.588 -0.367 ----- 0.014 -1.706 -0.192 RESID 7 (D): -0.876 -0.016 ----- 0.243 -0.890 -0.033 RESID 8 (Q): -2.956 -0.286 ----- 0.631 -0.544 0.003 RESID 9 (V): 0.903 -0.252 ----- 1.926 -0.502 -0.145 RESID 10 (L): -1.607 -0.158 ----- -0.187 -0.500 -0.511 RESID 11 (V): 1.046 0.331 ----- -6.491 -0.063 1.193 RESID 12 (E): -1.047 -0.026 ----- 0.559 -0.477 0.340 RESID 13 (R): -2.524 -0.077 ----- 0.403 -2.935 -0.079 RESID 14 (V): 7.029 -0.430 ----- 1.486 -0.329 0.952 RESID 15 (Q): 1.035 -0.128 ----- 0.657 -0.805 0.963 RESID 16 (K): -0.642 0.032 ----- -0.141 -0.162 0.124 RESID 17 (G): -0.649 ----- ----- 0.486 ----- 0.344 RESID 18 (D): -1.763 -0.125 ----- -0.871 0.537 0.218 RESID 19 (Q): -0.181 0.026 ----- 0.088 -0.605 0.156 RESID 20 (K): 1.539 0.002 ----- -0.071 -0.387 0.044 RESID 21 (A): 0.779 -0.274 ----- 0.355 0.222 -0.309 RESID 22 (F): -2.631 -0.141 ----- 0.848 -1.535 -0.231 RESID 23 (N): -3.086 -0.084 ----- -0.337 -0.503 -0.150 RESID 24 (L): -0.836 -0.086 ----- 1.034 -0.546 -0.015 RESID 25 (L): 0.336 -0.297 ----- 0.209 -0.674 -0.111 RESID 26 (V): 3.653 -0.524 ----- 0.398 0.443 -0.406 RESID 27 (V): -2.049 -0.226 ----- 0.750 0.315 0.496 RESID 28 (R): -0.701 -0.147 ----- -0.267 0.882 0.127 RESID 29 (Y): -3.309 0.006 ----- 1.725 2.735 0.362 RESID 30 (Q): 1.708 -0.260 ----- 1.643 -1.737 0.852 RESID 31 (H): 3.846 -0.064 ----- 0.453 -0.479 0.124 RESID 32 (K): 2.829 0.019 ----- -0.196 -0.153 -0.269 RESID 33 (V): 0.007 -0.292 ----- 0.692 -0.660 -0.010 RESID 34 (A): 1.637 -0.221 ----- 0.915 -0.396 0.714 RESID 35 (S): -0.760 -0.122 ----- 0.600 -0.482 0.417 RESID 36 (L): 5.113 -0.304 ----- 0.282 0.349 0.161 RESID 37 (V): -5.506 -0.325 ----- 1.027 0.299 0.164 RESID 38 (S): 0.681 -0.099 ----- 0.967 0.359 0.537 RESID 39 (R): 0.324 -0.005 ----- -0.002 -0.704 -0.019 RESID 40 (Y): -2.117 -0.157 ----- 0.754 1.217 0.205 RESID 41 (V): 0.214 0.178 ----- -0.558 -1.558 -0.084 RESID 42 (P): ----- -0.241 ----- -0.269 -0.012 ----- RESID 43 (S): 1.655 -0.204 ----- 1.323 -4.448 0.134 RESID 44 (G): -1.395 ----- ----- 0.705 ----- 0.615 RESID 45 (D): -2.218 0.082 ----- 0.746 0.067 -0.108 RESID 46 (V): -2.616 -0.732 ----- 2.434 -0.941 -0.475 RESID 47 (P): ----- -0.245 ----- 1.051 -0.643 ----- RESID 48 (D): -1.830 -0.117 ----- 0.979 -0.454 -0.040 RESID 49 (V): 2.164 -0.289 ----- 0.385 -1.054 0.430 RESID 50 (V): 0.336 -0.055 ----- 0.632 0.171 1.245 RESID 51 (Q): -3.166 0.155 ----- -0.109 -0.242 0.200 RESID 52 (E): -0.293 -0.034 ----- 0.174 -0.653 -0.200 RESID 53 (A): -0.451 -0.229 ----- 0.380 -1.550 1.049 RESID 54 (F): -3.671 -0.153 ----- 3.718 0.188 0.381 RESID 55 (I): 2.453 0.163 ----- -0.731 -0.396 -0.400 RESID 56 (K): 0.248 -0.251 ----- -0.049 -1.199 0.343 RESID 57 (A): -1.428 -0.154 ----- -0.379 -0.687 0.394 RESID 58 (Y): -1.977 -0.147 ----- 0.020 -0.482 0.310 RESID 59 (R): -2.012 -0.117 ----- -0.194 -0.133 0.365 RESID 60 (A): -0.656 0.336 ----- -1.538 -0.234 0.297 RESID 61 (L): 2.934 0.095 ----- 1.025 0.017 -0.558 RESID 62 (D): -1.895 -0.071 ----- 0.474 -0.876 0.478 RESID 63 (S): -1.150 -0.059 ----- 0.422 -0.262 0.749 RESID 64 (F): 1.619 -0.110 ----- -1.092 -1.817 0.015 RESID 65 (R): 2.628 -0.037 ----- -0.728 -0.676 0.494 RESID 66 (G): -2.762 ----- ----- 1.116 ----- -0.261 RESID 67 (D): -1.735 -0.071 ----- -0.905 -1.202 0.049 RESID 68 (S): 0.585 -0.027 ----- -0.172 -0.105 0.156 RESID 69 (A): -0.066 -0.048 ----- 0.421 -1.172 0.092 RESID 70 (F): 0.951 -0.061 ----- 0.530 -1.460 0.062 RESID 71 (Y): -0.305 -0.489 ----- -0.062 -0.850 0.075 RESID 72 (T): -2.396 -0.573 ----- -1.527 0.328 -1.081 RESID 73 (W): 0.804 -0.508 ----- 0.922 -0.700 -0.612 RESID 74 (L): -0.612 -0.560 ----- 0.546 -0.226 0.529 RESID 75 (Y): 1.418 -0.343 ----- -1.308 -1.286 0.776 RESID 76 (R): 0.340 -0.286 ----- 0.701 -2.442 -0.112 RESID 77 (I): -0.860 -0.322 ----- 2.464 0.968 -0.490 RESID 78 (A): 2.421 -0.459 ----- 0.643 -0.276 1.126 RESID 79 (V): 0.391 -0.507 ----- 2.581 0.117 0.762 RESID 80 (N): -0.429 -0.336 ----- 0.403 -0.318 0.081 RESID 81 (T): -0.249 -0.403 ----- 1.078 -0.695 0.521 RESID 82 (A): 0.564 -0.259 ----- 0.170 -0.309 0.548 RESID 83 (K): -1.018 0.102 ----- -3.020 -0.452 0.485 RESID 84 (N): -1.219 -0.044 ----- 0.117 0.114 0.118 RESID 85 (Y): 1.614 -0.098 ----- -0.428 -0.775 0.248 RESID 86 (L): 1.212 -0.089 ----- -0.337 -0.409 -0.074 RESID 87 (V): 5.868 -0.124 ----- 0.545 0.629 0.241 RESID 88 (A): 0.947 0.063 ----- -0.451 -0.259 0.558 RESID 89 (Q): 0.966 -0.348 ----- -0.176 -0.227 0.367 RESID 90 (G): -1.130 ----- ----- -0.710 ----- 0.083 RESID 91 (R): 0.122 -0.140 ----- -0.585 0.893 0.108 RESID 92 (R): 1.242 -0.302 ----- 0.203 -0.940 0.424 RESID 93 (L): 4.011 -0.532 ----- 1.058 -0.467 0.756 RESID 94 (E): 1.198 0.116 ----- -2.286 -0.605 -0.120 RESID 95 (L): 5.234 -0.154 ----- -0.110 -1.975 0.461 RESID 96 (V): 1.217 -0.232 ----- -4.188 -2.448 0.110 RESID 97 (P): ----- -0.573 ----- 0.156 -0.023 ----- RESID 98 (R): 1.726 ----- ----- 1.479 4.883 -0.223 RESID 99 (G): 4.610 ----- ----- 2.814 ----- 0.600 RESID 100 (S): 0.083 ----- ----- 2.583 2.425 0.086 RESID 101 (H): 1.915 ----- ----- 9.537 3.940 0.108 RESID 102 (H): 5.734 ----- ----- 3.250 1.483 -0.231 RESID 103 (H): 2.290 ----- ----- 1.982 1.859 0.005 RESID 104 (H): 7.728 ----- ----- 4.123 2.225 -0.671 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 98 Average Difference: -0.411 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 98 Average Difference: 0.145 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 101 Average Difference: -0.424 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 96 Average Difference: 0.321 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 98 Average Difference: -0.187 +/- 0.428 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 117.231 4.605 RESID 4 (Q): HA 4.292 4.292 4.501 -0.209 RESID 4 (Q): CA 56.432 56.432 54.583 1.849 RESID 4 (Q): CB 30.169 30.169 30.734 -0.565 RESID 4 (Q): H 8.497 8.497 7.686 0.811 RESID 5 (L): N 124.114 124.114 120.852 3.262 RESID 5 (L): HA 4.534 4.534 4.737 -0.203 RESID 5 (L): CA 53.594 53.594 54.479 -0.885 RESID 5 (L): CB 41.733 41.733 43.010 -1.277 RESID 5 (L): H 8.542 8.542 8.455 0.087 RESID 6 (T): N 114.474 114.474 115.145 -0.671 RESID 6 (T): HA 4.322 4.322 4.590 -0.268 RESID 6 (T): CA 60.949 60.949 60.744 0.205 RESID 6 (T): CB 70.373 70.373 71.566 -1.193 RESID 6 (T): H 7.954 7.954 8.276 -0.322 RESID 7 (D): N 120.521 120.521 121.451 -0.930 RESID 7 (D): HA 4.082 4.082 4.080 0.002 RESID 7 (D): CA 57.440 57.440 57.137 0.303 RESID 7 (D): CB 39.539 39.539 40.312 -0.772 RESID 7 (D): H 8.937 8.937 8.968 -0.031 RESID 8 (Q): N 116.091 116.091 118.976 -2.885 RESID 8 (Q): HA 3.819 3.819 4.137 -0.318 RESID 8 (Q): CA 59.484 59.484 58.525 0.959 RESID 8 (Q): CB 27.807 27.807 28.168 -0.361 RESID 8 (Q): H 8.410 8.410 8.372 0.038 RESID 9 (V): N 120.140 120.140 119.405 0.735 RESID 9 (V): HA 3.706 3.706 4.130 -0.424 RESID 9 (V): CA 65.917 65.917 63.790 2.127 RESID 9 (V): CB 31.328 31.328 31.825 -0.497 RESID 9 (V): H 7.410 7.410 7.571 -0.161 RESID 10 (L): N 119.430 119.430 121.047 -1.617 RESID 10 (L): HA 3.891 3.891 4.104 -0.213 RESID 10 (L): CA 58.097 58.097 58.250 -0.153 RESID 10 (L): CB 41.140 41.140 41.434 -0.295 RESID 10 (L): H 7.752 7.752 8.329 -0.577 RESID 11 (V): N 119.067 119.067 118.217 0.850 RESID 11 (V): HA 3.832 3.832 3.582 0.250 RESID 11 (V): CA 59.388 59.388 65.909 -6.521 RESID 11 (V): CB 31.333 31.333 31.427 -0.094 RESID 11 (V): H 8.597 8.597 7.472 1.125 RESID 12 (E): N 118.911 118.911 120.272 -1.361 RESID 12 (E): HA 4.022 4.022 4.038 -0.016 RESID 12 (E): CA 59.513 59.513 59.037 0.476 RESID 12 (E): CB 28.959 28.959 29.416 -0.457 RESID 12 (E): H 7.849 7.849 7.473 0.376 RESID 13 (R): N 117.446 117.446 119.775 -2.329 RESID 13 (R): HA 4.003 4.003 4.083 -0.080 RESID 13 (R): CA 59.782 59.782 59.375 0.407 RESID 13 (R): CB 27.471 27.471 30.354 -2.883 RESID 13 (R): H 7.964 7.964 7.999 -0.035 RESID 14 (V): N 121.785 121.785 115.244 6.541 RESID 14 (V): HA 3.741 3.741 4.108 -0.367 RESID 14 (V): CA 66.155 66.155 64.577 1.578 RESID 14 (V): CB 31.357 31.357 31.576 -0.219 RESID 14 (V): H 8.408 8.408 7.438 0.970 RESID 15 (Q): N 120.193 120.193 118.487 1.706 RESID 15 (Q): HA 4.058 4.058 4.065 -0.007 RESID 15 (Q): CA 58.467 58.467 57.475 0.992 RESID 15 (Q): CB 28.006 28.006 28.521 -0.515 RESID 15 (Q): H 8.597 8.597 7.405 1.192 RESID 16 (K): N 117.100 117.100 117.846 -0.746 RESID 16 (K): HA 4.358 4.358 4.266 0.092 RESID 16 (K): CA 55.965 55.965 56.122 -0.157 RESID 16 (K): CB 32.208 32.208 32.115 0.093 RESID 16 (K): H 7.578 7.578 7.590 -0.012 RESID 17 (G): N 107.064 107.064 106.599 0.465 RESID 17 (G): CA 45.276 45.276 44.801 0.475 RESID 17 (G): H 7.908 7.908 7.546 0.362 RESID 18 (D): N 121.345 121.345 123.372 -2.027 RESID 18 (D): HA 4.738 4.738 4.797 -0.059 RESID 18 (D): CA 52.973 52.973 54.251 -1.278 RESID 18 (D): CB 40.799 40.799 40.075 0.724 RESID 18 (D): H 8.141 8.141 7.860 0.281 RESID 19 (Q): N 125.111 125.111 125.584 -0.473 RESID 19 (Q): HA 4.131 4.131 4.068 0.063 RESID 19 (Q): CA 58.628 58.628 58.653 -0.025 RESID 19 (Q): CB 28.362 28.362 28.923 -0.561 RESID 19 (Q): H 8.442 8.442 8.082 0.360 RESID 20 (K): N 119.275 119.275 117.747 1.528 RESID 20 (K): HA 4.119 4.119 4.117 0.002 RESID 20 (K): CA 58.550 58.550 58.642 -0.092 RESID 20 (K): CB 31.343 31.343 31.705 -0.362 RESID 20 (K): H 8.327 8.327 8.310 0.017 RESID 21 (A): N 121.620 121.620 120.779 0.841 RESID 21 (A): HA 3.993 3.993 4.276 -0.283 RESID 21 (A): CA 54.323 54.323 53.950 0.373 RESID 21 (A): CB 18.569 18.569 18.364 0.205 RESID 21 (A): H 7.494 7.494 7.877 -0.383 RESID 22 (F): N 117.609 117.609 120.273 -2.664 RESID 22 (F): HA 4.038 4.038 4.184 -0.146 RESID 22 (F): CA 61.597 61.597 60.696 0.901 RESID 22 (F): CB 38.194 38.194 39.724 -1.530 RESID 22 (F): H 7.762 7.762 7.961 -0.199 RESID 23 (N): N 115.810 115.810 118.917 -3.107 RESID 23 (N): HA 4.170 4.170 4.238 -0.068 RESID 23 (N): CA 56.208 56.208 56.597 -0.389 RESID 23 (N): CB 37.887 37.887 38.398 -0.511 RESID 23 (N): H 7.737 7.737 7.930 -0.193 RESID 24 (L): N 117.795 117.795 118.538 -0.743 RESID 24 (L): HA 4.010 4.010 4.112 -0.102 RESID 24 (L): CA 57.733 57.733 56.756 0.977 RESID 24 (L): CB 41.369 41.369 41.889 -0.520 RESID 24 (L): H 7.385 7.385 7.428 -0.043 RESID 25 (L): N 120.574 120.574 120.710 -0.136 RESID 25 (L): HA 3.961 3.961 4.236 -0.275 RESID 25 (L): CA 57.770 57.770 57.551 0.219 RESID 25 (L): CB 41.646 41.646 42.222 -0.576 RESID 25 (L): H 7.115 7.115 7.264 -0.149 RESID 26 (V): N 119.626 119.626 115.274 4.352 RESID 26 (V): HA 2.843 2.843 3.225 -0.382 RESID 26 (V): CA 65.743 65.743 65.379 0.364 RESID 26 (V): CB 30.577 30.577 30.480 0.097 RESID 26 (V): H 7.513 7.513 7.791 -0.278 RESID 27 (V): N 117.230 117.230 114.845 2.385 RESID 27 (V): HA 3.554 3.554 3.735 -0.181 RESID 27 (V): CA 65.759 65.759 65.213 0.546 RESID 27 (V): CB 31.638 31.638 31.206 0.432 RESID 27 (V): H 7.822 7.822 7.222 0.600 RESID 28 (R): N 118.438 118.438 119.770 -1.332 RESID 28 (R): HA 3.898 3.898 4.062 -0.164 RESID 28 (R): CA 58.939 58.939 58.816 0.123 RESID 28 (R): CB 30.990 30.990 30.161 0.829 RESID 28 (R): H 7.547 7.547 7.587 -0.040 RESID 29 (Y): N 112.829 112.829 116.244 -3.415 RESID 29 (Y): HA 4.844 4.844 4.854 -0.010 RESID 29 (Y): CA 60.998 60.998 59.192 1.806 RESID 29 (Y): CB 40.847 40.847 38.185 2.662 RESID 29 (Y): H 7.791 7.791 7.435 0.356 RESID 30 (Q): N 123.084 123.084 121.382 1.702 RESID 30 (Q): HA 4.152 4.152 4.428 -0.276 RESID 30 (Q): CA 61.284 61.284 59.688 1.596 RESID 30 (Q): CB 26.877 26.877 28.598 -1.721 RESID 30 (Q): H 9.056 9.056 8.263 0.793 RESID 31 (H): N 122.297 122.297 117.991 4.306 RESID 31 (H): HA 4.476 4.476 4.537 -0.061 RESID 31 (H): CA 59.280 59.280 58.994 0.286 RESID 31 (H): CB 29.558 29.558 30.159 -0.601 RESID 31 (H): H 8.486 8.486 8.296 0.190 RESID 32 (K): N 122.300 122.300 119.467 2.833 RESID 32 (K): HA 4.081 4.081 4.048 0.033 RESID 32 (K): CA 58.919 58.919 59.155 -0.236 RESID 32 (K): CB 32.569 32.569 32.758 -0.189 RESID 32 (K): H 7.801 7.801 8.082 -0.281 RESID 33 (V): N 119.668 119.668 119.420 0.248 RESID 33 (V): HA 3.480 3.480 3.733 -0.253 RESID 33 (V): CA 66.912 66.912 66.068 0.844 RESID 33 (V): CB 31.020 31.020 31.650 -0.630 RESID 33 (V): H 8.773 8.773 8.758 0.015 RESID 34 (A): N 122.504 122.504 121.457 1.047 RESID 34 (A): HA 3.766 3.766 3.933 -0.167 RESID 34 (A): CA 55.657 55.657 54.984 0.673 RESID 34 (A): CB 17.538 17.538 17.800 -0.263 RESID 34 (A): H 8.489 8.489 7.774 0.715 RESID 35 (S): N 113.320 113.320 114.287 -0.967 RESID 35 (S): HA 4.071 4.071 4.175 -0.104 RESID 35 (S): CA 61.635 61.635 61.127 0.508 RESID 35 (S): CB 62.638 62.638 62.969 -0.331 RESID 35 (S): H 7.903 7.903 7.467 0.436 RESID 36 (L): N 122.623 122.623 118.099 4.524 RESID 36 (L): HA 4.080 4.080 4.331 -0.251 RESID 36 (L): CA 57.752 57.752 57.349 0.403 RESID 36 (L): CB 42.334 42.334 41.867 0.467 RESID 36 (L): H 7.518 7.518 7.301 0.217 RESID 37 (V): N 113.939 113.939 119.477 -5.538 RESID 37 (V): HA 3.751 3.751 4.180 -0.429 RESID 37 (V): CA 65.776 65.776 64.085 1.691 RESID 37 (V): CB 31.320 31.320 31.857 -0.537 RESID 37 (V): H 8.596 8.596 8.119 0.477 RESID 38 (S): N 116.049 116.049 115.237 0.812 RESID 38 (S): HA 4.265 4.265 4.372 -0.107 RESID 38 (S): CA 60.714 60.714 61.008 -0.293 RESID 38 (S): CB 63.063 63.063 63.044 0.019 RESID 38 (S): H 8.179 8.179 7.565 0.614 RESID 39 (R): N 118.931 118.931 118.384 0.547 RESID 39 (R): HA 4.022 4.022 4.159 -0.137 RESID 39 (R): CA 57.401 57.401 57.441 -0.040 RESID 39 (R): CB 29.566 29.566 29.806 -0.240 RESID 39 (R): H 7.292 7.292 7.420 -0.128 RESID 40 (Y): N 114.038 114.038 117.623 -3.585 RESID 40 (Y): HA 4.502 4.502 4.690 -0.188 RESID 40 (Y): CA 58.976 58.976 58.922 0.054 RESID 40 (Y): CB 42.285 42.285 40.963 1.322 RESID 40 (Y): H 7.809 7.809 7.857 -0.048 RESID 41 (V): N 112.714 112.714 113.227 -0.513 RESID 41 (V): HA 4.907 4.907 4.730 0.177 RESID 41 (V): CA 57.713 57.713 57.969 -0.256 RESID 41 (V): CB 32.855 32.855 33.607 -0.752 RESID 41 (V): H 7.353 7.353 7.799 -0.446 RESID 42 (P): HA 4.421 4.421 4.737 -0.316 RESID 42 (P): CA 62.479 62.479 62.559 -0.080 RESID 42 (P): CB 32.542 32.542 32.745 -0.203 RESID 43 (S): N 116.960 116.960 114.469 2.491 RESID 43 (S): HA 4.021 4.021 4.196 -0.175 RESID 43 (S): CA 61.940 61.940 60.188 1.752 RESID 43 (S): CB 58.147 58.147 62.835 -4.688 RESID 43 (S): H 8.647 8.647 8.470 0.177 RESID 44 (G): N 107.725 107.725 108.814 -1.089 RESID 44 (G): CA 46.165 46.165 45.658 0.507 RESID 44 (G): H 8.839 8.839 8.161 0.678 RESID 45 (D): N 117.523 117.523 119.958 -2.435 RESID 45 (D): HA 4.881 4.881 4.751 0.130 RESID 45 (D): CA 54.731 54.731 54.233 0.498 RESID 45 (D): CB 42.329 42.329 42.914 -0.586 RESID 45 (D): H 7.763 7.763 7.873 -0.110 RESID 46 (V): N 119.354 119.354 121.621 -2.267 RESID 46 (V): HA 3.251 3.251 3.883 -0.632 RESID 46 (V): CA 68.653 68.653 66.595 2.058 RESID 46 (V): CB 29.555 29.555 30.872 -1.317 RESID 46 (V): H 7.184 7.184 7.651 -0.467 RESID 47 (P): HA 4.134 4.134 4.306 -0.172 RESID 47 (P): CA 66.325 66.325 65.710 0.615 RESID 47 (P): CB 30.646 30.646 31.284 -0.638 RESID 48 (D): N 116.915 116.915 118.220 -1.305 RESID 48 (D): HA 4.406 4.406 4.536 -0.130 RESID 48 (D): CA 57.138 57.138 56.072 1.066 RESID 48 (D): CB 40.514 40.514 41.038 -0.524 RESID 48 (D): H 7.504 7.504 7.582 -0.078 RESID 49 (V): N 121.927 121.927 119.901 2.026 RESID 49 (V): HA 3.343 3.343 3.573 -0.230 RESID 49 (V): CA 66.090 66.090 65.873 0.217 RESID 49 (V): CB 30.616 30.616 31.700 -1.084 RESID 49 (V): H 7.759 7.759 7.224 0.535 RESID 50 (V): N 120.541 120.541 120.229 0.312 RESID 50 (V): HA 3.230 3.230 3.278 -0.048 RESID 50 (V): CA 67.236 67.236 66.678 0.558 RESID 50 (V): CB 31.468 31.468 31.282 0.186 RESID 50 (V): H 8.706 8.706 7.753 0.953 RESID 51 (Q): N 116.338 116.338 119.388 -3.050 RESID 51 (Q): HA 4.228 4.228 4.074 0.154 RESID 51 (Q): CA 59.226 59.226 59.311 -0.085 RESID 51 (Q): CB 28.364 28.364 28.576 -0.212 RESID 51 (Q): H 7.753 7.753 7.525 0.228 RESID 52 (E): N 119.610 119.610 119.978 -0.368 RESID 52 (E): HA 4.093 4.093 4.102 -0.009 RESID 52 (E): CA 59.077 59.077 58.976 0.101 RESID 52 (E): CB 28.924 28.924 29.576 -0.652 RESID 52 (E): H 7.980 7.980 8.109 -0.129 RESID 53 (A): N 121.821 121.821 122.111 -0.290 RESID 53 (A): HA 3.914 3.914 4.110 -0.196 RESID 53 (A): CA 55.080 55.080 54.752 0.328 RESID 53 (A): CB 16.773 16.773 18.266 -1.493 RESID 53 (A): H 8.710 8.710 7.765 0.945 RESID 54 (F): N 114.149 114.149 117.730 -3.581 RESID 54 (F): HA 4.449 4.449 4.608 -0.159 RESID 54 (F): CA 63.361 63.361 59.627 3.734 RESID 54 (F): CB 38.747 38.747 38.605 0.142 RESID 54 (F): H 8.039 8.039 7.599 0.440 RESID 55 (I): N 122.502 122.502 120.018 2.484 RESID 55 (I): HA 3.956 3.956 3.805 0.151 RESID 55 (I): CA 64.891 64.891 65.538 -0.647 RESID 55 (I): CB 37.487 37.487 37.887 -0.400 RESID 55 (I): H 8.213 8.213 8.507 -0.294 RESID 56 (K): N 120.433 120.433 120.276 0.157 RESID 56 (K): HA 3.879 3.879 4.147 -0.268 RESID 56 (K): CA 59.203 59.203 59.172 0.031 RESID 56 (K): CB 31.382 31.382 32.630 -1.248 RESID 56 (K): H 8.500 8.500 8.299 0.201 RESID 57 (A): N 121.318 121.318 122.456 -1.138 RESID 57 (A): HA 4.023 4.023 4.159 -0.136 RESID 57 (A): CA 54.768 54.768 55.106 -0.338 RESID 57 (A): CB 17.986 17.986 18.659 -0.673 RESID 57 (A): H 8.542 8.542 8.105 0.437 RESID 58 (Y): N 117.483 117.483 119.336 -1.853 RESID 58 (Y): HA 3.629 3.629 3.792 -0.164 RESID 58 (Y): CA 61.601 61.601 61.484 0.117 RESID 58 (Y): CB 37.707 37.707 38.176 -0.469 RESID 58 (Y): H 8.447 8.447 8.041 0.406 RESID 59 (R): N 116.176 116.176 117.701 -1.525 RESID 59 (R): HA 3.896 3.896 4.003 -0.107 RESID 59 (R): CA 58.265 58.265 58.288 -0.023 RESID 59 (R): CB 30.045 30.045 30.182 -0.137 RESID 59 (R): H 8.128 8.128 7.828 0.300 RESID 60 (A): N 119.750 119.750 120.379 -0.629 RESID 60 (A): HA 4.773 4.773 4.502 0.271 RESID 60 (A): CA 51.517 51.517 52.753 -1.236 RESID 60 (A): CB 19.135 19.135 19.743 -0.608 RESID 60 (A): H 7.881 7.881 7.725 0.156 RESID 61 (L): N 124.006 124.006 121.292 2.714 RESID 61 (L): HA 4.100 4.100 4.023 0.077 RESID 61 (L): CA 58.031 58.031 56.994 1.037 RESID 61 (L): CB 42.026 42.026 42.037 -0.011 RESID 61 (L): H 7.582 7.582 8.111 -0.529 RESID 62 (D): N 117.570 117.570 119.387 -1.817 RESID 62 (D): HA 4.326 4.326 4.405 -0.079 RESID 62 (D): CA 56.466 56.466 56.077 0.389 RESID 62 (D): CB 39.677 39.677 40.650 -0.973 RESID 62 (D): H 8.503 8.503 8.113 0.390 RESID 63 (S): N 112.949 112.949 114.090 -1.141 RESID 63 (S): HA 4.451 4.451 4.473 -0.022 RESID 63 (S): CA 58.356 58.356 57.265 1.091 RESID 63 (S): CB 64.568 64.568 64.614 -0.046 RESID 63 (S): H 8.295 8.295 7.470 0.825 RESID 64 (F): N 124.863 124.863 123.032 1.831 RESID 64 (F): HA 4.171 4.171 4.246 -0.075 RESID 64 (F): CA 57.702 57.702 58.833 -1.131 RESID 64 (F): CB 37.881 37.881 39.755 -1.874 RESID 64 (F): H 7.564 7.564 7.477 0.087 RESID 65 (R): N 127.111 127.111 123.629 3.482 RESID 65 (R): HA 4.195 4.195 4.119 0.076 RESID 65 (R): CA 54.515 54.515 55.195 -0.680 RESID 65 (R): CB 30.465 30.465 30.767 -0.302 RESID 65 (R): H 8.242 8.242 7.493 0.749 RESID 66 (G): N 104.341 104.341 108.043 -3.702 RESID 66 (G): CA 46.157 46.157 45.125 1.032 RESID 66 (G): H 5.936 5.936 6.148 -0.212 RESID 67 (D): N 117.451 117.451 119.035 -1.584 RESID 67 (D): HA 4.370 4.370 4.422 -0.052 RESID 67 (D): CA 53.900 53.900 55.112 -1.212 RESID 67 (D): CB 39.634 39.634 40.818 -1.184 RESID 67 (D): H 8.128 8.128 8.198 -0.070 RESID 68 (S): N 112.731 112.731 110.664 2.067 RESID 68 (S): HA 4.545 4.545 4.562 -0.017 RESID 68 (S): CA 56.581 56.581 56.353 0.228 RESID 68 (S): CB 66.045 66.045 65.863 0.182 RESID 68 (S): H 7.584 7.584 7.468 0.116 RESID 69 (A): N 122.244 122.244 123.058 -0.814 RESID 69 (A): HA 4.420 4.420 4.423 -0.003 RESID 69 (A): CA 52.389 52.389 51.797 0.592 RESID 69 (A): CB 18.257 18.257 19.432 -1.175 RESID 69 (A): H 8.469 8.469 8.426 0.043 RESID 70 (F): N 125.361 125.361 124.693 0.668 RESID 70 (F): HA 3.899 3.899 3.900 -0.001 RESID 70 (F): CA 61.855 61.855 61.468 0.387 RESID 70 (F): CB 38.164 38.164 39.473 -1.309 RESID 70 (F): H 9.250 9.250 9.284 -0.034 RESID 71 (Y): N 114.896 114.896 115.892 -0.996 RESID 71 (Y): HA 3.247 3.247 3.722 -0.475 RESID 71 (Y): CA 60.095 60.095 60.571 -0.476 RESID 71 (Y): CB 35.773 35.773 36.746 -0.973 RESID 71 (Y): H 8.315 8.315 8.463 -0.148 RESID 72 (T): N 115.281 115.281 117.007 -1.726 RESID 72 (T): HA 3.477 3.477 3.928 -0.451 RESID 72 (T): CA 65.532 65.532 65.462 0.070 RESID 72 (T): CB 68.433 68.433 68.133 0.300 RESID 72 (T): H 5.906 5.906 6.793 -0.887 RESID 73 (W): N 123.677 123.677 122.926 0.751 RESID 73 (W): HA 3.905 3.905 4.300 -0.395 RESID 73 (W): CA 61.371 61.371 60.710 0.661 RESID 73 (W): CB 28.997 28.997 29.632 -0.635 RESID 73 (W): H 7.083 7.083 7.875 -0.792 RESID 74 (L): N 120.351 120.351 120.482 -0.131 RESID 74 (L): HA 3.217 3.217 3.710 -0.493 RESID 74 (L): CA 56.839 56.839 56.447 0.392 RESID 74 (L): CB 41.119 41.119 41.293 -0.174 RESID 74 (L): H 8.175 8.175 7.743 0.432 RESID 75 (Y): N 118.772 118.772 117.102 1.670 RESID 75 (Y): HA 3.886 3.886 4.217 -0.331 RESID 75 (Y): CA 58.091 58.091 59.351 -1.260 RESID 75 (Y): CB 36.073 36.073 37.245 -1.172 RESID 75 (Y): H 8.632 8.632 7.737 0.895 RESID 76 (R): N 118.716 118.716 118.276 0.440 RESID 76 (R): HA 3.811 3.811 4.026 -0.215 RESID 76 (R): CA 59.508 59.508 58.912 0.596 RESID 76 (R): CB 27.174 27.174 30.052 -2.878 RESID 76 (R): H 7.322 7.322 7.471 -0.149 RESID 77 (I): N 119.825 119.825 119.665 0.160 RESID 77 (I): HA 3.410 3.410 3.735 -0.325 RESID 77 (I): CA 64.284 64.284 62.015 2.269 RESID 77 (I): CB 37.244 37.244 36.338 0.906 RESID 77 (I): H 6.962 6.962 7.377 -0.415 RESID 78 (A): N 125.399 125.399 123.068 2.331 RESID 78 (A): HA 3.606 3.606 4.059 -0.453 RESID 78 (A): CA 55.641 55.641 54.847 0.794 RESID 78 (A): CB 18.236 18.236 18.514 -0.278 RESID 78 (A): H 8.718 8.718 7.542 1.176 RESID 79 (V): N 117.922 117.922 117.478 0.444 RESID 79 (V): HA 3.068 3.068 3.510 -0.442 RESID 79 (V): CA 67.057 67.057 64.461 2.596 RESID 79 (V): CB 31.370 31.370 31.814 -0.444 RESID 79 (V): H 8.312 8.312 7.518 0.794 RESID 80 (N): N 117.896 117.896 118.018 -0.122 RESID 80 (N): HA 4.170 4.170 4.504 -0.334 RESID 80 (N): CA 56.242 56.242 55.753 0.489 RESID 80 (N): CB 37.888 37.888 38.121 -0.233 RESID 80 (N): H 7.845 7.845 7.756 0.089 RESID 81 (T): N 116.982 116.982 116.776 0.206 RESID 81 (T): HA 3.769 3.769 4.128 -0.359 RESID 81 (T): CA 66.887 66.887 65.951 0.936 RESID 81 (T): CB 68.135 68.135 68.809 -0.674 RESID 81 (T): H 8.199 8.199 7.630 0.569 RESID 82 (A): N 124.705 124.705 124.018 0.687 RESID 82 (A): HA 3.800 3.800 4.033 -0.233 RESID 82 (A): CA 55.079 55.079 54.909 0.170 RESID 82 (A): CB 18.012 18.012 18.195 -0.183 RESID 82 (A): H 8.104 8.104 7.547 0.557 RESID 83 (K): N 115.777 115.777 116.863 -1.086 RESID 83 (K): HA 4.165 4.165 4.059 0.106 RESID 83 (K): CA 56.256 56.256 59.323 -3.067 RESID 83 (K): CB 31.906 31.906 32.413 -0.507 RESID 83 (K): H 8.257 8.257 7.672 0.585 RESID 84 (N): N 116.514 116.514 117.754 -1.240 RESID 84 (N): HA 4.494 4.494 4.512 -0.018 RESID 84 (N): CA 55.013 55.013 55.367 -0.354 RESID 84 (N): CB 38.672 38.672 38.720 -0.048 RESID 84 (N): H 7.770 7.770 7.653 0.117 RESID 85 (Y): N 122.857 122.857 120.637 2.220 RESID 85 (Y): HA 4.154 4.154 4.287 -0.133 RESID 85 (Y): CA 61.126 61.126 61.568 -0.442 RESID 85 (Y): CB 38.175 38.175 38.910 -0.735 RESID 85 (Y): H 7.895 7.895 7.763 0.132 RESID 86 (L): N 119.289 119.289 117.961 1.328 RESID 86 (L): HA 4.014 4.014 4.065 -0.051 RESID 86 (L): CA 57.177 57.177 57.399 -0.222 RESID 86 (L): CB 41.702 41.702 42.082 -0.380 RESID 86 (L): H 7.790 7.790 7.811 -0.021 RESID 87 (V): N 118.882 118.882 114.400 4.482 RESID 87 (V): HA 3.789 3.789 3.976 -0.187 RESID 87 (V): CA 64.856 64.856 64.407 0.449 RESID 87 (V): CB 31.934 31.934 30.848 1.087 RESID 87 (V): H 7.680 7.680 7.345 0.335 RESID 88 (A): N 123.754 123.754 122.105 1.649 RESID 88 (A): HA 4.085 4.085 4.071 0.014 RESID 88 (A): CA 53.879 53.879 54.609 -0.730 RESID 88 (A): CB 18.287 18.287 18.551 -0.264 RESID 88 (A): H 7.972 7.972 7.440 0.532 RESID 89 (Q): N 116.479 116.479 114.481 1.998 RESID 89 (Q): HA 4.042 4.042 4.404 -0.362 RESID 89 (Q): CA 56.515 56.515 56.114 0.401 RESID 89 (Q): CB 29.054 29.054 29.301 -0.247 RESID 89 (Q): H 7.946 7.946 7.654 0.292 RESID 90 (G): N 107.603 107.603 106.530 1.073 RESID 90 (G): CA 45.563 45.563 45.307 0.256 RESID 90 (G): H 7.999 7.999 7.582 0.417 RESID 91 (R): N 119.511 119.511 118.145 1.366 RESID 91 (R): HA 4.278 4.278 4.553 -0.275 RESID 91 (R): CA 55.967 55.967 54.339 1.628 RESID 91 (R): CB 31.151 31.151 31.065 0.086 RESID 91 (R): H 7.837 7.837 7.620 0.217 RESID 92 (R): N 120.571 120.571 121.875 -1.304 RESID 92 (R): HA 4.229 4.229 4.180 0.049 RESID 92 (R): CA 56.322 56.322 56.921 -0.599 RESID 92 (R): CB 30.481 30.481 29.915 0.566 RESID 92 (R): H 8.035 8.035 7.633 0.402 RESID 93 (L): N 122.014 122.014 119.963 2.051 RESID 93 (L): HA 4.219 4.219 4.111 0.108 RESID 93 (L): CA 56.360 56.360 55.856 0.504 RESID 93 (L): CB 42.290 42.290 39.388 2.902 RESID 93 (L): H 8.136 8.136 8.578 -0.442 RESID 94 (E): N 120.835 120.835 118.386 2.449 RESID 94 (E): HA 4.238 4.238 4.546 -0.308 RESID 94 (E): CA 56.275 56.275 57.091 -0.816 RESID 94 (E): CB 29.198 29.198 31.323 -2.125 RESID 94 (E): H 8.212 8.212 7.851 0.361 RESID 95 (L): N 122.207 122.207 119.345 2.862 RESID 95 (L): HA 4.289 4.289 4.564 -0.275 RESID 95 (L): CA 55.350 55.350 55.539 -0.189 RESID 95 (L): CB 42.072 42.072 44.455 -2.383 RESID 95 (L): H 8.055 8.055 7.822 0.233 RESID 96 (V): N 121.465 121.465 119.144 2.321 RESID 96 (V): HA 4.287 4.287 4.565 -0.278 RESID 96 (V): CA 55.222 55.222 59.477 -4.255 RESID 96 (V): CB 32.434 32.434 35.007 -2.573 RESID 96 (V): H 7.862 7.862 7.585 0.277 RESID 97 (P): HA 4.350 4.350 4.698 -0.348 RESID 97 (P): CA 63.059 63.059 64.168 -1.109 RESID 97 (P): CB 31.840 31.840 32.010 -0.170 RESID 98 (R): N 121.912 121.912 118.425 3.487 RESID 98 (R): CA 59.001 59.001 55.506 3.495 RESID 98 (R): CB 33.200 33.200 30.759 2.441 RESID 98 (R): H 8.432 8.432 7.977 0.455 RESID 99 (G): N 109.968 109.968 108.828 1.140 RESID 99 (G): CA 47.700 47.700 44.596 3.104 RESID 99 (G): H 8.430 8.430 7.652 0.778 RESID 100 (S): N 115.520 115.520 114.068 1.452 RESID 100 (S): CA 60.831 60.831 57.173 3.658 RESID 100 (S): CB 66.378 66.378 65.644 0.734 RESID 100 (S): H 8.115 8.115 7.929 0.186 RESID 101 (H): N 121.084 121.084 117.840 3.244 RESID 101 (H): CA 64.846 64.846 56.625 8.221 RESID 101 (H): CB 35.097 35.097 30.426 4.671 RESID 101 (H): H 8.090 8.090 8.601 -0.511 RESID 102 (H): N 123.773 123.773 115.354 8.419 RESID 102 (H): CA 58.566 58.566 55.876 2.691 RESID 102 (H): CB 32.746 32.746 31.371 1.375 RESID 102 (H): H 8.332 8.332 7.761 0.571 RESID 103 (H): N 120.819 120.819 120.585 0.234 RESID 103 (H): CA 58.566 58.566 56.760 1.806 RESID 103 (H): CB 32.746 32.746 28.765 3.981 RESID 103 (H): H 8.234 8.234 8.275 -0.041 RESID 104 (H): N 125.271 125.271 113.646 11.625 RESID 104 (H): CA 59.771 59.771 55.834 3.937 RESID 104 (H): CB 32.682 32.682 29.366 3.316 RESID 104 (H): H 8.032 8.032 8.531 -0.499 N HA C CA CB H RESID 5 (L): 3.262 -0.203 ----- -0.885 -1.277 0.087 RESID 6 (T): -0.671 -0.268 ----- 0.205 -1.193 -0.322 RESID 7 (D): -0.930 0.002 ----- 0.303 -0.772 -0.031 RESID 8 (Q): -2.885 -0.318 ----- 0.959 -0.361 0.038 RESID 9 (V): 0.735 -0.424 ----- 2.127 -0.497 -0.161 RESID 10 (L): -1.617 -0.213 ----- -0.153 -0.295 -0.577 RESID 11 (V): 0.850 0.250 ----- -6.521 -0.094 1.125 RESID 12 (E): -1.361 -0.016 ----- 0.476 -0.457 0.376 RESID 13 (R): -2.329 -0.080 ----- 0.407 -2.883 -0.035 RESID 14 (V): 6.541 -0.367 ----- 1.578 -0.219 0.970 RESID 15 (Q): 1.706 -0.007 ----- 0.992 -0.515 1.192 RESID 16 (K): -0.746 0.092 ----- -0.157 0.093 -0.012 RESID 17 (G): 0.465 ----- ----- 0.475 ----- 0.362 RESID 18 (D): -2.027 -0.059 ----- -1.278 0.724 0.281 RESID 19 (Q): -0.473 0.063 ----- -0.025 -0.561 0.360 RESID 20 (K): 1.528 0.002 ----- -0.092 -0.362 0.017 RESID 21 (A): 0.841 -0.283 ----- 0.373 0.205 -0.383 RESID 22 (F): -2.664 -0.146 ----- 0.901 -1.530 -0.199 RESID 23 (N): -3.107 -0.068 ----- -0.389 -0.511 -0.193 RESID 24 (L): -0.743 -0.102 ----- 0.977 -0.520 -0.043 RESID 25 (L): -0.136 -0.275 ----- 0.219 -0.576 -0.149 RESID 26 (V): 4.352 -0.382 ----- 0.364 0.097 -0.278 RESID 27 (V): 2.385 -0.181 ----- 0.546 0.432 0.600 RESID 28 (R): -1.332 -0.164 ----- 0.123 0.829 -0.040 RESID 29 (Y): -3.415 -0.010 ----- 1.806 2.662 0.356 RESID 30 (Q): 1.702 -0.276 ----- 1.596 -1.721 0.793 RESID 31 (H): 4.306 -0.061 ----- 0.286 -0.601 0.190 RESID 32 (K): 2.833 0.033 ----- -0.236 -0.189 -0.281 RESID 33 (V): 0.248 -0.253 ----- 0.844 -0.630 0.015 RESID 34 (A): 1.047 -0.167 ----- 0.673 -0.263 0.715 RESID 35 (S): -0.967 -0.104 ----- 0.508 -0.331 0.436 RESID 36 (L): 4.524 -0.251 ----- 0.403 0.467 0.217 RESID 37 (V): -5.538 -0.429 ----- 1.691 -0.537 0.477 RESID 38 (S): 0.812 -0.107 ----- -0.293 0.019 0.614 RESID 39 (R): 0.547 -0.137 ----- -0.040 -0.240 -0.128 RESID 40 (Y): -3.585 -0.188 ----- 0.054 1.322 -0.048 RESID 41 (V): -0.513 0.177 ----- -0.256 -0.752 -0.446 RESID 42 (P): ----- -0.316 ----- -0.080 -0.203 ----- RESID 43 (S): 2.491 -0.175 ----- 1.752 -4.688 0.177 RESID 44 (G): -1.089 ----- ----- 0.507 ----- 0.678 RESID 45 (D): -2.435 0.130 ----- 0.498 -0.586 -0.110 RESID 46 (V): -2.267 -0.632 ----- 2.058 -1.317 -0.467 RESID 47 (P): ----- -0.172 ----- 0.615 -0.638 ----- RESID 48 (D): -1.305 -0.130 ----- 1.066 -0.524 -0.078 RESID 49 (V): 2.026 -0.230 ----- 0.217 -1.084 0.535 RESID 50 (V): 0.312 -0.048 ----- 0.558 0.186 0.953 RESID 51 (Q): -3.050 0.154 ----- -0.085 -0.212 0.228 RESID 52 (E): -0.368 -0.009 ----- 0.101 -0.652 -0.129 RESID 53 (A): -0.290 -0.196 ----- 0.328 -1.493 0.945 RESID 54 (F): -3.581 -0.159 ----- 3.734 0.142 0.440 RESID 55 (I): 2.484 0.151 ----- -0.647 -0.400 -0.294 RESID 56 (K): 0.157 -0.268 ----- 0.031 -1.248 0.201 RESID 57 (A): -1.138 -0.136 ----- -0.338 -0.673 0.437 RESID 58 (Y): -1.853 -0.164 ----- 0.117 -0.469 0.406 RESID 59 (R): -1.525 -0.107 ----- -0.023 -0.137 0.300 RESID 60 (A): -0.629 0.271 ----- -1.236 -0.608 0.156 RESID 61 (L): 2.714 0.077 ----- 1.037 -0.011 -0.529 RESID 62 (D): -1.817 -0.079 ----- 0.389 -0.973 0.390 RESID 63 (S): -1.141 -0.022 ----- 1.091 -0.046 0.825 RESID 64 (F): 1.831 -0.075 ----- -1.131 -1.874 0.087 RESID 65 (R): 3.482 0.076 ----- -0.680 -0.302 0.749 RESID 66 (G): -3.702 ----- ----- 1.032 ----- -0.212 RESID 67 (D): -1.584 -0.052 ----- -1.212 -1.184 -0.070 RESID 68 (S): 2.067 -0.017 ----- 0.228 0.182 0.116 RESID 69 (A): -0.814 -0.003 ----- 0.592 -1.175 0.043 RESID 70 (F): 0.668 -0.001 ----- 0.387 -1.309 -0.034 RESID 71 (Y): -0.996 -0.475 ----- -0.476 -0.973 -0.148 RESID 72 (T): -1.726 -0.451 ----- 0.070 0.300 -0.887 RESID 73 (W): 0.751 -0.395 ----- 0.661 -0.635 -0.792 RESID 74 (L): -0.131 -0.493 ----- 0.392 -0.174 0.432 RESID 75 (Y): 1.670 -0.331 ----- -1.260 -1.172 0.895 RESID 76 (R): 0.440 -0.215 ----- 0.596 -2.878 -0.149 RESID 77 (I): 0.160 -0.325 ----- 2.269 0.906 -0.415 RESID 78 (A): 2.331 -0.453 ----- 0.794 -0.278 1.176 RESID 79 (V): 0.444 -0.442 ----- 2.596 -0.444 0.794 RESID 80 (N): -0.122 -0.334 ----- 0.489 -0.233 0.089 RESID 81 (T): 0.206 -0.359 ----- 0.936 -0.674 0.569 RESID 82 (A): 0.687 -0.233 ----- 0.170 -0.183 0.557 RESID 83 (K): -1.086 0.106 ----- -3.067 -0.507 0.585 RESID 84 (N): -1.240 -0.018 ----- -0.354 -0.048 0.117 RESID 85 (Y): 2.220 -0.133 ----- -0.442 -0.735 0.132 RESID 86 (L): 1.328 -0.051 ----- -0.222 -0.380 -0.021 RESID 87 (V): 4.482 -0.187 ----- 0.449 1.087 0.335 RESID 88 (A): 1.649 0.014 ----- -0.730 -0.264 0.532 RESID 89 (Q): 1.998 -0.362 ----- 0.401 -0.247 0.292 RESID 90 (G): 1.073 ----- ----- 0.256 ----- 0.417 RESID 91 (R): 1.366 -0.275 ----- 1.628 0.086 0.217 RESID 92 (R): -1.304 0.049 ----- -0.599 0.566 0.402 RESID 93 (L): 2.051 0.108 ----- 0.504 2.902 -0.442 RESID 94 (E): 2.449 -0.308 ----- -0.816 -2.125 0.361 RESID 95 (L): 2.862 -0.275 ----- -0.189 -2.383 0.233 RESID 96 (V): 2.321 -0.278 ----- -4.255 -2.573 0.277 RESID 97 (P): ----- -0.348 ----- -1.109 -0.170 ----- RESID 98 (R): 3.487 ----- ----- 3.495 2.441 0.455 RESID 99 (G): 1.140 ----- ----- 3.104 ----- 0.778 RESID 100 (S): 1.452 ----- ----- 3.658 0.734 0.186 RESID 101 (H): 3.244 ----- ----- 8.221 4.671 -0.511 RESID 102 (H): 8.419 ----- ----- 2.691 1.375 0.571 RESID 103 (H): 0.234 ----- ----- 1.806 3.981 -0.041 RESID 104 (H): 11.625 ----- ----- 3.937 3.316 -0.499 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 98 Average Difference: -0.524 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 98 Average Difference: 0.131 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.676 ppm Count: 101 Average Difference: -0.465 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 96 Average Difference: 0.288 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 98 Average Difference: -0.193 +/- 0.440 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 120.124 1.712 RESID 4 (Q): HA 4.292 4.292 4.484 -0.192 RESID 4 (Q): CA 56.432 56.432 55.148 1.284 RESID 4 (Q): CB 30.169 30.169 30.250 -0.081 RESID 4 (Q): H 8.497 8.497 7.708 0.789 RESID 5 (L): N 124.114 124.114 120.717 3.397 RESID 5 (L): HA 4.534 4.534 4.800 -0.266 RESID 5 (L): CA 53.594 53.594 54.170 -0.576 RESID 5 (L): CB 41.733 41.733 43.402 -1.669 RESID 5 (L): H 8.542 8.542 8.486 0.056 RESID 6 (T): N 114.474 114.474 115.093 -0.619 RESID 6 (T): HA 4.322 4.322 4.600 -0.278 RESID 6 (T): CA 60.949 60.949 60.808 0.141 RESID 6 (T): CB 70.373 70.373 72.484 -2.111 RESID 6 (T): H 7.954 7.954 8.241 -0.287 RESID 7 (D): N 120.521 120.521 121.414 -0.893 RESID 7 (D): HA 4.082 4.082 4.079 0.003 RESID 7 (D): CA 57.440 57.440 57.109 0.330 RESID 7 (D): CB 39.539 39.539 40.332 -0.793 RESID 7 (D): H 8.937 8.937 8.964 -0.027 RESID 8 (Q): N 116.091 116.091 119.148 -3.057 RESID 8 (Q): HA 3.819 3.819 4.096 -0.277 RESID 8 (Q): CA 59.484 59.484 58.863 0.621 RESID 8 (Q): CB 27.807 27.807 28.331 -0.524 RESID 8 (Q): H 8.410 8.410 8.402 0.008 RESID 9 (V): N 120.140 120.140 119.484 0.656 RESID 9 (V): HA 3.706 3.706 4.141 -0.435 RESID 9 (V): CA 65.917 65.917 63.764 2.153 RESID 9 (V): CB 31.328 31.328 31.811 -0.483 RESID 9 (V): H 7.410 7.410 7.564 -0.154 RESID 10 (L): N 119.430 119.430 121.095 -1.665 RESID 10 (L): HA 3.891 3.891 4.095 -0.204 RESID 10 (L): CA 58.097 58.097 58.228 -0.131 RESID 10 (L): CB 41.140 41.140 41.415 -0.275 RESID 10 (L): H 7.752 7.752 8.325 -0.573 RESID 11 (V): N 119.067 119.067 118.257 0.810 RESID 11 (V): HA 3.832 3.832 3.572 0.260 RESID 11 (V): CA 59.388 59.388 65.949 -6.561 RESID 11 (V): CB 31.333 31.333 31.422 -0.089 RESID 11 (V): H 8.597 8.597 7.490 1.107 RESID 12 (E): N 118.911 118.911 120.216 -1.305 RESID 12 (E): HA 4.022 4.022 4.040 -0.018 RESID 12 (E): CA 59.513 59.513 58.977 0.536 RESID 12 (E): CB 28.959 28.959 29.454 -0.495 RESID 12 (E): H 7.849 7.849 7.468 0.381 RESID 13 (R): N 117.446 117.446 119.800 -2.354 RESID 13 (R): HA 4.003 4.003 4.146 -0.143 RESID 13 (R): CA 59.782 59.782 59.347 0.435 RESID 13 (R): CB 27.471 27.471 30.372 -2.901 RESID 13 (R): H 7.964 7.964 8.057 -0.093 RESID 14 (V): N 121.785 121.785 115.144 6.641 RESID 14 (V): HA 3.741 3.741 4.232 -0.491 RESID 14 (V): CA 66.155 66.155 65.073 1.081 RESID 14 (V): CB 31.357 31.357 31.177 0.180 RESID 14 (V): H 8.408 8.408 7.524 0.884 RESID 15 (Q): N 120.193 120.193 119.399 0.794 RESID 15 (Q): HA 4.058 4.058 4.207 -0.149 RESID 15 (Q): CA 58.467 58.467 57.742 0.725 RESID 15 (Q): CB 28.006 28.006 28.578 -0.572 RESID 15 (Q): H 8.597 8.597 7.584 1.013 RESID 16 (K): N 117.100 117.100 117.673 -0.573 RESID 16 (K): HA 4.358 4.358 4.331 0.027 RESID 16 (K): CA 55.965 55.965 56.110 -0.145 RESID 16 (K): CB 32.208 32.208 32.360 -0.152 RESID 16 (K): H 7.578 7.578 7.463 0.115 RESID 17 (G): N 107.064 107.064 107.660 -0.596 RESID 17 (G): CA 45.276 45.276 44.847 0.429 RESID 17 (G): H 7.908 7.908 7.591 0.317 RESID 18 (D): N 121.345 121.345 123.083 -1.738 RESID 18 (D): HA 4.738 4.738 4.911 -0.173 RESID 18 (D): CA 52.973 52.973 52.904 0.069 RESID 18 (D): CB 40.799 40.799 39.925 0.874 RESID 18 (D): H 8.141 8.141 7.878 0.263 RESID 19 (Q): N 125.111 125.111 125.766 -0.655 RESID 19 (Q): HA 4.131 4.131 4.049 0.082 RESID 19 (Q): CA 58.628 58.628 58.494 0.134 RESID 19 (Q): CB 28.362 28.362 28.934 -0.572 RESID 19 (Q): H 8.442 8.442 8.127 0.315 RESID 20 (K): N 119.275 119.275 117.590 1.685 RESID 20 (K): HA 4.119 4.119 4.124 -0.005 RESID 20 (K): CA 58.550 58.550 58.552 -0.002 RESID 20 (K): CB 31.343 31.343 31.708 -0.365 RESID 20 (K): H 8.327 8.327 8.317 0.010 RESID 21 (A): N 121.620 121.620 120.929 0.691 RESID 21 (A): HA 3.993 3.993 4.255 -0.262 RESID 21 (A): CA 54.323 54.323 53.976 0.347 RESID 21 (A): CB 18.569 18.569 18.330 0.239 RESID 21 (A): H 7.494 7.494 7.840 -0.346 RESID 22 (F): N 117.609 117.609 120.138 -2.529 RESID 22 (F): HA 4.038 4.038 4.165 -0.127 RESID 22 (F): CA 61.597 61.597 60.746 0.851 RESID 22 (F): CB 38.194 38.194 39.699 -1.505 RESID 22 (F): H 7.762 7.762 7.925 -0.163 RESID 23 (N): N 115.810 115.810 118.876 -3.066 RESID 23 (N): HA 4.170 4.170 4.234 -0.064 RESID 23 (N): CA 56.208 56.208 56.550 -0.341 RESID 23 (N): CB 37.887 37.887 38.391 -0.504 RESID 23 (N): H 7.737 7.737 7.855 -0.118 RESID 24 (L): N 117.795 117.795 118.543 -0.748 RESID 24 (L): HA 4.010 4.010 4.110 -0.100 RESID 24 (L): CA 57.733 57.733 56.733 1.000 RESID 24 (L): CB 41.369 41.369 41.890 -0.521 RESID 24 (L): H 7.385 7.385 7.425 -0.040 RESID 25 (L): N 120.574 120.574 120.757 -0.183 RESID 25 (L): HA 3.961 3.961 4.212 -0.251 RESID 25 (L): CA 57.770 57.770 57.580 0.190 RESID 25 (L): CB 41.646 41.646 42.169 -0.523 RESID 25 (L): H 7.115 7.115 7.246 -0.131 RESID 26 (V): N 119.626 119.626 115.141 4.485 RESID 26 (V): HA 2.843 2.843 3.303 -0.460 RESID 26 (V): CA 65.743 65.743 65.287 0.456 RESID 26 (V): CB 30.577 30.577 30.512 0.065 RESID 26 (V): H 7.513 7.513 7.808 -0.295 RESID 27 (V): N 117.230 117.230 115.753 1.477 RESID 27 (V): HA 3.554 3.554 3.809 -0.256 RESID 27 (V): CA 65.759 65.759 65.185 0.574 RESID 27 (V): CB 31.638 31.638 30.688 0.950 RESID 27 (V): H 7.822 7.822 7.314 0.508 RESID 28 (R): N 118.438 118.438 120.097 -1.659 RESID 28 (R): HA 3.898 3.898 4.069 -0.171 RESID 28 (R): CA 58.939 58.939 58.933 0.006 RESID 28 (R): CB 30.990 30.990 30.120 0.870 RESID 28 (R): H 7.547 7.547 7.529 0.018 RESID 29 (Y): N 112.829 112.829 116.181 -3.352 RESID 29 (Y): HA 4.844 4.844 4.850 -0.006 RESID 29 (Y): CA 60.998 60.998 59.148 1.850 RESID 29 (Y): CB 40.847 40.847 38.102 2.745 RESID 29 (Y): H 7.791 7.791 7.435 0.356 RESID 30 (Q): N 123.084 123.084 121.458 1.626 RESID 30 (Q): HA 4.152 4.152 4.407 -0.255 RESID 30 (Q): CA 61.284 61.284 59.677 1.607 RESID 30 (Q): CB 26.877 26.877 28.615 -1.738 RESID 30 (Q): H 9.056 9.056 8.224 0.832 RESID 31 (H): N 122.297 122.297 118.419 3.878 RESID 31 (H): HA 4.476 4.476 4.535 -0.059 RESID 31 (H): CA 59.280 59.280 58.846 0.434 RESID 31 (H): CB 29.558 29.558 30.030 -0.472 RESID 31 (H): H 8.486 8.486 8.350 0.136 RESID 32 (K): N 122.300 122.300 119.578 2.722 RESID 32 (K): HA 4.081 4.081 4.039 0.042 RESID 32 (K): CA 58.919 58.919 59.231 -0.312 RESID 32 (K): CB 32.569 32.569 32.688 -0.119 RESID 32 (K): H 7.801 7.801 8.066 -0.265 RESID 33 (V): N 119.668 119.668 119.475 0.193 RESID 33 (V): HA 3.480 3.480 3.774 -0.294 RESID 33 (V): CA 66.912 66.912 66.274 0.638 RESID 33 (V): CB 31.020 31.020 31.687 -0.667 RESID 33 (V): H 8.773 8.773 8.786 -0.013 RESID 34 (A): N 122.504 122.504 120.764 1.740 RESID 34 (A): HA 3.766 3.766 3.993 -0.227 RESID 34 (A): CA 55.657 55.657 54.726 0.931 RESID 34 (A): CB 17.538 17.538 17.921 -0.383 RESID 34 (A): H 8.489 8.489 7.777 0.712 RESID 35 (S): N 113.320 113.320 114.129 -0.809 RESID 35 (S): HA 4.071 4.071 4.180 -0.109 RESID 35 (S): CA 61.635 61.635 61.085 0.550 RESID 35 (S): CB 62.638 62.638 63.028 -0.390 RESID 35 (S): H 7.903 7.903 7.502 0.401 RESID 36 (L): N 122.623 122.623 118.583 4.040 RESID 36 (L): HA 4.080 4.080 4.348 -0.268 RESID 36 (L): CA 57.752 57.752 57.661 0.091 RESID 36 (L): CB 42.334 42.334 41.756 0.578 RESID 36 (L): H 7.518 7.518 7.369 0.149 RESID 37 (V): N 113.939 113.939 119.576 -5.637 RESID 37 (V): HA 3.751 3.751 4.073 -0.322 RESID 37 (V): CA 65.776 65.776 64.580 1.196 RESID 37 (V): CB 31.320 31.320 31.096 0.224 RESID 37 (V): H 8.596 8.596 8.496 0.100 RESID 38 (S): N 116.049 116.049 115.285 0.764 RESID 38 (S): HA 4.265 4.265 4.392 -0.127 RESID 38 (S): CA 60.714 60.714 59.710 1.004 RESID 38 (S): CB 63.063 63.063 62.731 0.332 RESID 38 (S): H 8.179 8.179 7.656 0.523 RESID 39 (R): N 118.931 118.931 118.637 0.294 RESID 39 (R): HA 4.022 4.022 4.065 -0.043 RESID 39 (R): CA 57.401 57.401 57.390 0.011 RESID 39 (R): CB 29.566 29.566 30.319 -0.753 RESID 39 (R): H 7.292 7.292 7.372 -0.080 RESID 40 (Y): N 114.038 114.038 116.344 -2.306 RESID 40 (Y): HA 4.502 4.502 4.661 -0.159 RESID 40 (Y): CA 58.976 58.976 58.358 0.618 RESID 40 (Y): CB 42.285 42.285 41.231 1.054 RESID 40 (Y): H 7.809 7.809 7.665 0.144 RESID 41 (V): N 112.714 112.714 113.294 -0.580 RESID 41 (V): HA 4.907 4.907 4.733 0.174 RESID 41 (V): CA 57.713 57.713 57.956 -0.243 RESID 41 (V): CB 32.855 32.855 33.491 -0.636 RESID 41 (V): H 7.353 7.353 7.561 -0.208 RESID 42 (P): HA 4.421 4.421 4.742 -0.321 RESID 42 (P): CA 62.479 62.479 62.693 -0.214 RESID 42 (P): CB 32.542 32.542 32.592 -0.050 RESID 43 (S): N 116.960 116.960 114.558 2.402 RESID 43 (S): HA 4.021 4.021 4.228 -0.207 RESID 43 (S): CA 61.940 61.940 59.968 1.972 RESID 43 (S): CB 58.147 58.147 62.742 -4.596 RESID 43 (S): H 8.647 8.647 8.435 0.212 RESID 44 (G): N 107.725 107.725 109.137 -1.412 RESID 44 (G): CA 46.165 46.165 45.536 0.629 RESID 44 (G): H 8.839 8.839 8.203 0.636 RESID 45 (D): N 117.523 117.523 119.743 -2.220 RESID 45 (D): HA 4.881 4.881 4.777 0.104 RESID 45 (D): CA 54.731 54.731 54.017 0.714 RESID 45 (D): CB 42.329 42.329 42.526 -0.197 RESID 45 (D): H 7.763 7.763 7.861 -0.098 RESID 46 (V): N 119.354 119.354 121.747 -2.393 RESID 46 (V): HA 3.251 3.251 3.935 -0.684 RESID 46 (V): CA 68.653 68.653 66.309 2.344 RESID 46 (V): CB 29.555 29.555 31.069 -1.514 RESID 46 (V): H 7.184 7.184 7.663 -0.479 RESID 47 (P): HA 4.134 4.134 4.339 -0.205 RESID 47 (P): CA 66.325 66.325 65.394 0.931 RESID 47 (P): CB 30.646 30.646 31.399 -0.753 RESID 48 (D): N 116.915 116.915 118.696 -1.781 RESID 48 (D): HA 4.406 4.406 4.476 -0.070 RESID 48 (D): CA 57.138 57.138 56.246 0.892 RESID 48 (D): CB 40.514 40.514 40.901 -0.387 RESID 48 (D): H 7.504 7.504 7.562 -0.058 RESID 49 (V): N 121.927 121.927 119.920 2.007 RESID 49 (V): HA 3.343 3.343 3.617 -0.274 RESID 49 (V): CA 66.090 66.090 65.955 0.135 RESID 49 (V): CB 30.616 30.616 31.591 -0.975 RESID 49 (V): H 7.759 7.759 7.317 0.442 RESID 50 (V): N 120.541 120.541 120.135 0.406 RESID 50 (V): HA 3.230 3.230 3.263 -0.033 RESID 50 (V): CA 67.236 67.236 66.664 0.572 RESID 50 (V): CB 31.468 31.468 31.347 0.121 RESID 50 (V): H 8.706 8.706 7.424 1.282 RESID 51 (Q): N 116.338 116.338 119.467 -3.129 RESID 51 (Q): HA 4.228 4.228 4.063 0.165 RESID 51 (Q): CA 59.226 59.226 59.317 -0.091 RESID 51 (Q): CB 28.364 28.364 28.594 -0.230 RESID 51 (Q): H 7.753 7.753 7.532 0.221 RESID 52 (E): N 119.610 119.610 119.933 -0.323 RESID 52 (E): HA 4.093 4.093 4.111 -0.018 RESID 52 (E): CA 59.077 59.077 58.959 0.118 RESID 52 (E): CB 28.924 28.924 29.557 -0.633 RESID 52 (E): H 7.980 7.980 8.191 -0.211 RESID 53 (A): N 121.821 121.821 122.393 -0.572 RESID 53 (A): HA 3.914 3.914 4.133 -0.219 RESID 53 (A): CA 55.080 55.080 54.742 0.338 RESID 53 (A): CB 16.773 16.773 18.323 -1.550 RESID 53 (A): H 8.710 8.710 7.688 1.022 RESID 54 (F): N 114.149 114.149 117.918 -3.769 RESID 54 (F): HA 4.449 4.449 4.565 -0.116 RESID 54 (F): CA 63.361 63.361 59.725 3.636 RESID 54 (F): CB 38.747 38.747 38.504 0.243 RESID 54 (F): H 8.039 8.039 7.687 0.352 RESID 55 (I): N 122.502 122.502 119.956 2.546 RESID 55 (I): HA 3.956 3.956 3.783 0.173 RESID 55 (I): CA 64.891 64.891 65.683 -0.792 RESID 55 (I): CB 37.487 37.487 37.899 -0.412 RESID 55 (I): H 8.213 8.213 8.662 -0.449 RESID 56 (K): N 120.433 120.433 120.020 0.413 RESID 56 (K): HA 3.879 3.879 4.148 -0.269 RESID 56 (K): CA 59.203 59.203 59.075 0.128 RESID 56 (K): CB 31.382 31.382 32.583 -1.201 RESID 56 (K): H 8.500 8.500 8.193 0.307 RESID 57 (A): N 121.318 121.318 122.744 -1.426 RESID 57 (A): HA 4.023 4.023 4.172 -0.149 RESID 57 (A): CA 54.768 54.768 55.079 -0.311 RESID 57 (A): CB 17.986 17.986 18.666 -0.680 RESID 57 (A): H 8.542 8.542 8.250 0.292 RESID 58 (Y): N 117.483 117.483 119.458 -1.975 RESID 58 (Y): HA 3.629 3.629 3.740 -0.111 RESID 58 (Y): CA 61.601 61.601 61.265 0.336 RESID 58 (Y): CB 37.707 37.707 38.099 -0.392 RESID 58 (Y): H 8.447 8.447 8.059 0.388 RESID 59 (R): N 116.176 116.176 117.535 -1.359 RESID 59 (R): HA 3.896 3.896 3.922 -0.026 RESID 59 (R): CA 58.265 58.265 58.711 -0.446 RESID 59 (R): CB 30.045 30.045 30.177 -0.132 RESID 59 (R): H 8.128 8.128 7.658 0.470 RESID 60 (A): N 119.750 119.750 119.383 0.367 RESID 60 (A): HA 4.773 4.773 4.482 0.291 RESID 60 (A): CA 51.517 51.517 53.253 -1.736 RESID 60 (A): CB 19.135 19.135 19.062 0.073 RESID 60 (A): H 7.881 7.881 7.297 0.584 RESID 61 (L): N 124.006 124.006 121.076 2.930 RESID 61 (L): HA 4.100 4.100 4.024 0.076 RESID 61 (L): CA 58.031 58.031 56.997 1.034 RESID 61 (L): CB 42.026 42.026 42.031 -0.004 RESID 61 (L): H 7.582 7.582 8.047 -0.465 RESID 62 (D): N 117.570 117.570 118.488 -0.918 RESID 62 (D): HA 4.326 4.326 4.401 -0.075 RESID 62 (D): CA 56.466 56.466 55.841 0.625 RESID 62 (D): CB 39.677 39.677 40.743 -1.066 RESID 62 (D): H 8.503 8.503 7.898 0.605 RESID 63 (S): N 112.949 112.949 113.348 -0.399 RESID 63 (S): HA 4.451 4.451 4.595 -0.144 RESID 63 (S): CA 58.356 58.356 57.893 0.463 RESID 63 (S): CB 64.568 64.568 64.061 0.507 RESID 63 (S): H 8.295 8.295 7.545 0.750 RESID 64 (F): N 124.863 124.863 122.866 1.997 RESID 64 (F): HA 4.171 4.171 4.212 -0.041 RESID 64 (F): CA 57.702 57.702 58.749 -1.047 RESID 64 (F): CB 37.881 37.881 39.576 -1.695 RESID 64 (F): H 7.564 7.564 7.476 0.088 RESID 65 (R): N 127.111 127.111 125.085 2.026 RESID 65 (R): HA 4.195 4.195 4.208 -0.013 RESID 65 (R): CA 54.515 54.515 55.253 -0.738 RESID 65 (R): CB 30.465 30.465 31.158 -0.693 RESID 65 (R): H 8.242 8.242 7.789 0.453 RESID 66 (G): N 104.341 104.341 107.384 -3.043 RESID 66 (G): CA 46.157 46.157 45.135 1.022 RESID 66 (G): H 5.936 5.936 6.297 -0.361 RESID 67 (D): N 117.451 117.451 119.278 -1.827 RESID 67 (D): HA 4.370 4.370 4.485 -0.115 RESID 67 (D): CA 53.900 53.900 54.817 -0.917 RESID 67 (D): CB 39.634 39.634 40.870 -1.236 RESID 67 (D): H 8.128 8.128 8.264 -0.136 RESID 68 (S): N 112.731 112.731 112.631 0.100 RESID 68 (S): HA 4.545 4.545 4.574 -0.029 RESID 68 (S): CA 56.581 56.581 56.989 -0.408 RESID 68 (S): CB 66.045 66.045 65.787 0.258 RESID 68 (S): H 7.584 7.584 7.417 0.167 RESID 69 (A): N 122.244 122.244 122.314 -0.070 RESID 69 (A): HA 4.420 4.420 4.480 -0.060 RESID 69 (A): CA 52.389 52.389 51.947 0.442 RESID 69 (A): CB 18.257 18.257 19.449 -1.192 RESID 69 (A): H 8.469 8.469 8.375 0.094 RESID 70 (F): N 125.361 125.361 124.130 1.231 RESID 70 (F): HA 3.899 3.899 3.924 -0.025 RESID 70 (F): CA 61.855 61.855 61.358 0.497 RESID 70 (F): CB 38.164 38.164 39.549 -1.385 RESID 70 (F): H 9.250 9.250 9.238 0.012 RESID 71 (Y): N 114.896 114.896 115.960 -1.064 RESID 71 (Y): HA 3.247 3.247 3.732 -0.485 RESID 71 (Y): CA 60.095 60.095 60.876 -0.781 RESID 71 (Y): CB 35.773 35.773 36.730 -0.957 RESID 71 (Y): H 8.315 8.315 8.416 -0.101 RESID 72 (T): N 115.281 115.281 117.185 -1.904 RESID 72 (T): HA 3.477 3.477 3.989 -0.512 RESID 72 (T): CA 65.532 65.532 66.383 -0.852 RESID 72 (T): CB 68.433 68.433 68.052 0.381 RESID 72 (T): H 5.906 5.906 6.989 -1.083 RESID 73 (W): N 123.677 123.677 122.659 1.018 RESID 73 (W): HA 3.905 3.905 4.438 -0.533 RESID 73 (W): CA 61.371 61.371 60.334 1.038 RESID 73 (W): CB 28.997 28.997 29.715 -0.718 RESID 73 (W): H 7.083 7.083 7.695 -0.612 RESID 74 (L): N 120.351 120.351 120.639 -0.288 RESID 74 (L): HA 3.217 3.217 3.779 -0.562 RESID 74 (L): CA 56.839 56.839 56.129 0.710 RESID 74 (L): CB 41.119 41.119 41.410 -0.291 RESID 74 (L): H 8.175 8.175 7.613 0.562 RESID 75 (Y): N 118.772 118.772 117.453 1.319 RESID 75 (Y): HA 3.886 3.886 4.237 -0.351 RESID 75 (Y): CA 58.091 58.091 59.423 -1.332 RESID 75 (Y): CB 36.073 36.073 37.312 -1.239 RESID 75 (Y): H 8.632 8.632 7.989 0.643 RESID 76 (R): N 118.716 118.716 118.323 0.393 RESID 76 (R): HA 3.811 3.811 4.080 -0.269 RESID 76 (R): CA 59.508 59.508 58.843 0.665 RESID 76 (R): CB 27.174 27.174 29.609 -2.435 RESID 76 (R): H 7.322 7.322 7.439 -0.117 RESID 77 (I): N 119.825 119.825 120.830 -1.005 RESID 77 (I): HA 3.410 3.410 3.712 -0.302 RESID 77 (I): CA 64.284 64.284 61.906 2.378 RESID 77 (I): CB 37.244 37.244 36.269 0.975 RESID 77 (I): H 6.962 6.962 7.327 -0.365 RESID 78 (A): N 125.399 125.399 123.015 2.384 RESID 78 (A): HA 3.606 3.606 4.036 -0.430 RESID 78 (A): CA 55.641 55.641 55.029 0.612 RESID 78 (A): CB 18.236 18.236 18.447 -0.211 RESID 78 (A): H 8.718 8.718 7.731 0.987 RESID 79 (V): N 117.922 117.922 117.405 0.517 RESID 79 (V): HA 3.068 3.068 3.538 -0.470 RESID 79 (V): CA 67.057 67.057 64.588 2.470 RESID 79 (V): CB 31.370 31.370 31.237 0.133 RESID 79 (V): H 8.312 8.312 7.545 0.767 RESID 80 (N): N 117.896 117.896 118.225 -0.329 RESID 80 (N): HA 4.170 4.170 4.555 -0.385 RESID 80 (N): CA 56.242 56.242 55.627 0.615 RESID 80 (N): CB 37.888 37.888 38.074 -0.186 RESID 80 (N): H 7.845 7.845 7.749 0.096 RESID 81 (T): N 116.982 116.982 117.383 -0.401 RESID 81 (T): HA 3.769 3.769 4.212 -0.443 RESID 81 (T): CA 66.887 66.887 65.908 0.979 RESID 81 (T): CB 68.135 68.135 68.535 -0.400 RESID 81 (T): H 8.199 8.199 7.650 0.549 RESID 82 (A): N 124.705 124.705 124.397 0.308 RESID 82 (A): HA 3.800 3.800 4.020 -0.220 RESID 82 (A): CA 55.079 55.079 55.037 0.042 RESID 82 (A): CB 18.012 18.012 18.256 -0.244 RESID 82 (A): H 8.104 8.104 7.548 0.556 RESID 83 (K): N 115.777 115.777 116.870 -1.093 RESID 83 (K): HA 4.165 4.165 4.049 0.116 RESID 83 (K): CA 56.256 56.256 59.439 -3.183 RESID 83 (K): CB 31.906 31.906 32.323 -0.417 RESID 83 (K): H 8.257 8.257 7.624 0.633 RESID 84 (N): N 116.514 116.514 117.903 -1.389 RESID 84 (N): HA 4.494 4.494 4.512 -0.018 RESID 84 (N): CA 55.013 55.013 55.793 -0.780 RESID 84 (N): CB 38.672 38.672 38.974 -0.302 RESID 84 (N): H 7.770 7.770 7.662 0.108 RESID 85 (Y): N 122.857 122.857 121.125 1.732 RESID 85 (Y): HA 4.154 4.154 4.307 -0.153 RESID 85 (Y): CA 61.126 61.126 61.379 -0.253 RESID 85 (Y): CB 38.175 38.175 38.921 -0.746 RESID 85 (Y): H 7.895 7.895 7.849 0.046 RESID 86 (L): N 119.289 119.289 117.377 1.912 RESID 86 (L): HA 4.014 4.014 4.106 -0.092 RESID 86 (L): CA 57.177 57.177 57.074 0.103 RESID 86 (L): CB 41.702 41.702 42.238 -0.536 RESID 86 (L): H 7.790 7.790 7.715 0.075 RESID 87 (V): N 118.882 118.882 115.875 3.007 RESID 87 (V): HA 3.789 3.789 4.009 -0.220 RESID 87 (V): CA 64.856 64.856 64.608 0.248 RESID 87 (V): CB 31.934 31.934 30.819 1.115 RESID 87 (V): H 7.680 7.680 7.436 0.244 RESID 88 (A): N 123.754 123.754 121.970 1.784 RESID 88 (A): HA 4.085 4.085 4.124 -0.039 RESID 88 (A): CA 53.879 53.879 54.627 -0.748 RESID 88 (A): CB 18.287 18.287 18.462 -0.175 RESID 88 (A): H 7.972 7.972 7.678 0.294 RESID 89 (Q): N 116.479 116.479 114.906 1.573 RESID 89 (Q): HA 4.042 4.042 4.379 -0.337 RESID 89 (Q): CA 56.515 56.515 56.538 -0.023 RESID 89 (Q): CB 29.054 29.054 29.840 -0.786 RESID 89 (Q): H 7.946 7.946 8.020 -0.074 RESID 90 (G): N 107.603 107.603 109.049 -1.446 RESID 90 (G): CA 45.563 45.563 45.938 -0.375 RESID 90 (G): H 7.999 7.999 7.881 0.118 RESID 91 (R): N 119.511 119.511 120.667 -1.156 RESID 91 (R): HA 4.278 4.278 4.285 -0.007 RESID 91 (R): CA 55.967 55.967 57.174 -1.207 RESID 91 (R): CB 31.151 31.151 30.047 1.103 RESID 91 (R): H 7.837 7.837 7.744 0.093 RESID 92 (R): N 120.571 120.571 117.540 3.031 RESID 92 (R): HA 4.229 4.229 4.338 -0.108 RESID 92 (R): CA 56.322 56.322 56.856 -0.534 RESID 92 (R): CB 30.481 30.481 30.875 -0.394 RESID 92 (R): H 8.035 8.035 7.598 0.437 RESID 93 (L): N 122.014 122.014 113.570 8.444 RESID 93 (L): HA 4.219 4.219 4.635 -0.416 RESID 93 (L): CA 56.360 56.360 55.881 0.479 RESID 93 (L): CB 42.290 42.290 42.697 -0.407 RESID 93 (L): H 8.136 8.136 7.458 0.678 RESID 94 (E): N 120.835 120.835 120.239 0.596 RESID 94 (E): HA 4.238 4.238 4.388 -0.150 RESID 94 (E): CA 56.275 56.275 55.733 0.543 RESID 94 (E): CB 29.198 29.198 29.712 -0.514 RESID 94 (E): H 8.212 8.212 8.074 0.138 RESID 95 (L): N 122.207 122.207 119.057 3.150 RESID 95 (L): HA 4.289 4.289 4.043 0.246 RESID 95 (L): CA 55.350 55.350 55.423 -0.073 RESID 95 (L): CB 42.072 42.072 41.267 0.805 RESID 95 (L): H 8.055 8.055 7.854 0.201 RESID 96 (V): N 121.465 121.465 119.726 1.739 RESID 96 (V): HA 4.287 4.287 4.192 0.095 RESID 96 (V): CA 55.222 55.222 60.626 -5.404 RESID 96 (V): CB 32.434 32.434 32.520 -0.086 RESID 96 (V): H 7.862 7.862 7.625 0.237 RESID 97 (P): HA 4.350 4.350 4.601 -0.251 RESID 97 (P): CA 63.059 63.059 63.165 -0.106 RESID 97 (P): CB 31.840 31.840 32.734 -0.894 RESID 98 (R): N 121.912 121.912 119.806 2.106 RESID 98 (R): CA 59.001 59.001 57.152 1.849 RESID 98 (R): CB 33.200 33.200 28.844 4.356 RESID 98 (R): H 8.432 8.432 8.844 -0.412 RESID 99 (G): N 109.968 109.968 105.009 4.959 RESID 99 (G): CA 47.700 47.700 45.329 2.371 RESID 99 (G): H 8.430 8.430 8.108 0.322 RESID 100 (S): N 115.520 115.520 111.620 3.900 RESID 100 (S): CA 60.831 60.831 56.690 4.141 RESID 100 (S): CB 66.378 66.378 65.383 0.995 RESID 100 (S): H 8.115 8.115 7.456 0.659 RESID 101 (H): N 121.084 121.084 118.493 2.591 RESID 101 (H): CA 64.846 64.846 56.134 8.712 RESID 101 (H): CB 35.097 35.097 32.530 2.567 RESID 101 (H): H 8.090 8.090 8.397 -0.307 RESID 102 (H): N 123.773 123.773 119.869 3.904 RESID 102 (H): CA 58.566 58.566 55.672 2.894 RESID 102 (H): CB 32.746 32.746 30.935 1.811 RESID 102 (H): H 8.332 8.332 8.553 -0.221 RESID 103 (H): N 120.819 120.819 116.285 4.534 RESID 103 (H): CA 58.566 58.566 56.549 2.017 RESID 103 (H): CB 32.746 32.746 28.024 4.722 RESID 103 (H): H 8.234 8.234 6.781 1.453 RESID 104 (H): N 125.271 125.271 115.822 9.449 RESID 104 (H): CA 59.771 59.771 55.849 3.922 RESID 104 (H): CB 32.682 32.682 31.273 1.409 RESID 104 (H): H 8.032 8.032 7.946 0.086 N HA C CA CB H RESID 5 (L): 3.397 -0.266 ----- -0.576 -1.669 0.056 RESID 6 (T): -0.619 -0.278 ----- 0.141 -2.111 -0.287 RESID 7 (D): -0.893 0.003 ----- 0.330 -0.793 -0.027 RESID 8 (Q): -3.057 -0.277 ----- 0.621 -0.524 0.008 RESID 9 (V): 0.656 -0.435 ----- 2.153 -0.483 -0.154 RESID 10 (L): -1.665 -0.204 ----- -0.131 -0.275 -0.573 RESID 11 (V): 0.810 0.260 ----- -6.561 -0.089 1.107 RESID 12 (E): -1.305 -0.018 ----- 0.536 -0.495 0.381 RESID 13 (R): -2.354 -0.143 ----- 0.435 -2.901 -0.093 RESID 14 (V): 6.641 -0.491 ----- 1.081 0.180 0.884 RESID 15 (Q): 0.794 -0.149 ----- 0.725 -0.572 1.013 RESID 16 (K): -0.573 0.027 ----- -0.145 -0.152 0.115 RESID 17 (G): -0.596 ----- ----- 0.429 ----- 0.317 RESID 18 (D): -1.738 -0.173 ----- 0.069 0.874 0.263 RESID 19 (Q): -0.655 0.082 ----- 0.134 -0.572 0.315 RESID 20 (K): 1.685 -0.005 ----- -0.002 -0.365 0.010 RESID 21 (A): 0.691 -0.262 ----- 0.347 0.239 -0.346 RESID 22 (F): -2.529 -0.127 ----- 0.851 -1.505 -0.163 RESID 23 (N): -3.066 -0.064 ----- -0.341 -0.504 -0.118 RESID 24 (L): -0.748 -0.100 ----- 1.000 -0.521 -0.040 RESID 25 (L): -0.183 -0.251 ----- 0.190 -0.523 -0.131 RESID 26 (V): 4.485 -0.460 ----- 0.456 0.065 -0.295 RESID 27 (V): 1.477 -0.256 ----- 0.574 0.950 0.508 RESID 28 (R): -1.659 -0.171 ----- 0.006 0.870 0.018 RESID 29 (Y): -3.352 -0.006 ----- 1.850 2.745 0.356 RESID 30 (Q): 1.626 -0.255 ----- 1.607 -1.738 0.832 RESID 31 (H): 3.878 -0.059 ----- 0.434 -0.472 0.136 RESID 32 (K): 2.722 0.042 ----- -0.312 -0.119 -0.265 RESID 33 (V): 0.193 -0.294 ----- 0.638 -0.667 -0.013 RESID 34 (A): 1.740 -0.227 ----- 0.931 -0.383 0.712 RESID 35 (S): -0.809 -0.109 ----- 0.550 -0.390 0.401 RESID 36 (L): 4.040 -0.268 ----- 0.091 0.578 0.149 RESID 37 (V): -5.637 -0.322 ----- 1.196 0.224 0.100 RESID 38 (S): 0.764 -0.127 ----- 1.004 0.332 0.523 RESID 39 (R): 0.294 -0.043 ----- 0.011 -0.753 -0.080 RESID 40 (Y): -2.306 -0.159 ----- 0.618 1.054 0.144 RESID 41 (V): -0.580 0.174 ----- -0.243 -0.636 -0.208 RESID 42 (P): ----- -0.321 ----- -0.214 -0.050 ----- RESID 43 (S): 2.402 -0.207 ----- 1.972 -4.596 0.212 RESID 44 (G): -1.412 ----- ----- 0.629 ----- 0.636 RESID 45 (D): -2.220 0.104 ----- 0.714 -0.197 -0.098 RESID 46 (V): -2.393 -0.684 ----- 2.344 -1.514 -0.479 RESID 47 (P): ----- -0.205 ----- 0.931 -0.753 ----- RESID 48 (D): -1.781 -0.070 ----- 0.892 -0.387 -0.058 RESID 49 (V): 2.007 -0.274 ----- 0.135 -0.975 0.442 RESID 50 (V): 0.406 -0.033 ----- 0.572 0.121 1.282 RESID 51 (Q): -3.129 0.165 ----- -0.091 -0.230 0.221 RESID 52 (E): -0.323 -0.018 ----- 0.118 -0.633 -0.211 RESID 53 (A): -0.572 -0.219 ----- 0.338 -1.550 1.022 RESID 54 (F): -3.769 -0.116 ----- 3.636 0.243 0.352 RESID 55 (I): 2.546 0.173 ----- -0.792 -0.412 -0.449 RESID 56 (K): 0.413 -0.269 ----- 0.128 -1.201 0.307 RESID 57 (A): -1.426 -0.149 ----- -0.311 -0.680 0.292 RESID 58 (Y): -1.975 -0.111 ----- 0.336 -0.392 0.388 RESID 59 (R): -1.359 -0.026 ----- -0.446 -0.132 0.470 RESID 60 (A): 0.367 0.291 ----- -1.736 0.073 0.584 RESID 61 (L): 2.930 0.076 ----- 1.034 -0.004 -0.465 RESID 62 (D): -0.918 -0.075 ----- 0.625 -1.066 0.605 RESID 63 (S): -0.399 -0.144 ----- 0.463 0.507 0.750 RESID 64 (F): 1.997 -0.041 ----- -1.047 -1.695 0.088 RESID 65 (R): 2.026 -0.013 ----- -0.738 -0.693 0.453 RESID 66 (G): -3.043 ----- ----- 1.022 ----- -0.361 RESID 67 (D): -1.827 -0.115 ----- -0.917 -1.236 -0.136 RESID 68 (S): 0.100 -0.029 ----- -0.408 0.258 0.167 RESID 69 (A): -0.070 -0.060 ----- 0.442 -1.192 0.094 RESID 70 (F): 1.231 -0.025 ----- 0.497 -1.385 0.012 RESID 71 (Y): -1.064 -0.485 ----- -0.781 -0.957 -0.101 RESID 72 (T): -1.904 -0.512 ----- -0.852 0.381 -1.083 RESID 73 (W): 1.018 -0.533 ----- 1.038 -0.718 -0.612 RESID 74 (L): -0.288 -0.562 ----- 0.710 -0.291 0.562 RESID 75 (Y): 1.319 -0.351 ----- -1.332 -1.239 0.643 RESID 76 (R): 0.393 -0.269 ----- 0.665 -2.435 -0.117 RESID 77 (I): -1.005 -0.302 ----- 2.378 0.975 -0.365 RESID 78 (A): 2.384 -0.430 ----- 0.612 -0.211 0.987 RESID 79 (V): 0.517 -0.470 ----- 2.470 0.133 0.767 RESID 80 (N): -0.329 -0.385 ----- 0.615 -0.186 0.096 RESID 81 (T): -0.401 -0.443 ----- 0.979 -0.400 0.549 RESID 82 (A): 0.308 -0.220 ----- 0.042 -0.244 0.556 RESID 83 (K): -1.093 0.116 ----- -3.183 -0.417 0.633 RESID 84 (N): -1.389 -0.018 ----- -0.780 -0.302 0.108 RESID 85 (Y): 1.732 -0.153 ----- -0.253 -0.746 0.046 RESID 86 (L): 1.912 -0.092 ----- 0.103 -0.536 0.075 RESID 87 (V): 3.007 -0.220 ----- 0.248 1.115 0.244 RESID 88 (A): 1.784 -0.039 ----- -0.748 -0.175 0.294 RESID 89 (Q): 1.573 -0.337 ----- -0.023 -0.786 -0.074 RESID 90 (G): -1.446 ----- ----- -0.375 ----- 0.118 RESID 91 (R): -1.156 -0.007 ----- -1.207 1.103 0.093 RESID 92 (R): 3.031 -0.108 ----- -0.534 -0.394 0.437 RESID 93 (L): 8.444 -0.416 ----- 0.479 -0.407 0.678 RESID 94 (E): 0.596 -0.150 ----- 0.543 -0.514 0.138 RESID 95 (L): 3.150 0.246 ----- -0.073 0.805 0.201 RESID 96 (V): 1.739 0.095 ----- -5.404 -0.086 0.237 RESID 97 (P): ----- -0.251 ----- -0.106 -0.894 ----- RESID 98 (R): 2.106 ----- ----- 1.849 4.356 -0.412 RESID 99 (G): 4.959 ----- ----- 2.371 ----- 0.322 RESID 100 (S): 3.900 ----- ----- 4.141 0.995 0.659 RESID 101 (H): 2.591 ----- ----- 8.712 2.567 -0.307 RESID 102 (H): 3.904 ----- ----- 2.894 1.811 -0.221 RESID 103 (H): 4.534 ----- ----- 2.017 4.722 1.453 RESID 104 (H): 9.449 ----- ----- 3.922 1.409 0.086 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 98 Average Difference: -0.483 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 98 Average Difference: 0.136 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 101 Average Difference: -0.428 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 96 Average Difference: 0.235 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 98 Average Difference: -0.195 +/- 0.438 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 118.302 3.534 RESID 4 (Q): HA 4.292 4.292 4.134 0.158 RESID 4 (Q): CA 56.432 56.432 56.803 -0.371 RESID 4 (Q): CB 30.169 30.169 28.688 1.481 RESID 4 (Q): H 8.497 8.497 8.311 0.186 RESID 5 (L): N 124.114 124.114 120.085 4.029 RESID 5 (L): HA 4.534 4.534 4.740 -0.206 RESID 5 (L): CA 53.594 53.594 54.061 -0.467 RESID 5 (L): CB 41.733 41.733 44.321 -2.588 RESID 5 (L): H 8.542 8.542 8.100 0.442 RESID 6 (T): N 114.474 114.474 115.355 -0.881 RESID 6 (T): HA 4.322 4.322 4.652 -0.330 RESID 6 (T): CA 60.949 60.949 61.177 -0.228 RESID 6 (T): CB 70.373 70.373 71.439 -1.065 RESID 6 (T): H 7.954 7.954 8.364 -0.410 RESID 7 (D): N 120.521 120.521 121.521 -1.000 RESID 7 (D): HA 4.082 4.082 4.144 -0.062 RESID 7 (D): CA 57.440 57.440 57.240 0.200 RESID 7 (D): CB 39.539 39.539 40.497 -0.958 RESID 7 (D): H 8.937 8.937 9.045 -0.108 RESID 8 (Q): N 116.091 116.091 119.510 -3.419 RESID 8 (Q): HA 3.819 3.819 4.101 -0.282 RESID 8 (Q): CA 59.484 59.484 58.780 0.704 RESID 8 (Q): CB 27.807 27.807 28.314 -0.507 RESID 8 (Q): H 8.410 8.410 8.479 -0.069 RESID 9 (V): N 120.140 120.140 119.388 0.752 RESID 9 (V): HA 3.706 3.706 4.171 -0.465 RESID 9 (V): CA 65.917 65.917 63.803 2.114 RESID 9 (V): CB 31.328 31.328 31.843 -0.515 RESID 9 (V): H 7.410 7.410 7.575 -0.165 RESID 10 (L): N 119.430 119.430 121.190 -1.760 RESID 10 (L): HA 3.891 3.891 4.113 -0.222 RESID 10 (L): CA 58.097 58.097 58.290 -0.193 RESID 10 (L): CB 41.140 41.140 41.438 -0.298 RESID 10 (L): H 7.752 7.752 8.309 -0.557 RESID 11 (V): N 119.067 119.067 118.374 0.693 RESID 11 (V): HA 3.832 3.832 3.606 0.226 RESID 11 (V): CA 59.388 59.388 66.049 -6.660 RESID 11 (V): CB 31.333 31.333 31.585 -0.252 RESID 11 (V): H 8.597 8.597 7.653 0.944 RESID 12 (E): N 118.911 118.911 120.344 -1.433 RESID 12 (E): HA 4.022 4.022 3.976 0.046 RESID 12 (E): CA 59.513 59.513 59.171 0.342 RESID 12 (E): CB 28.959 28.959 29.422 -0.463 RESID 12 (E): H 7.849 7.849 7.463 0.386 RESID 13 (R): N 117.446 117.446 119.608 -2.162 RESID 13 (R): HA 4.003 4.003 4.135 -0.132 RESID 13 (R): CA 59.782 59.782 59.298 0.484 RESID 13 (R): CB 27.471 27.471 30.384 -2.913 RESID 13 (R): H 7.964 7.964 8.100 -0.136 RESID 14 (V): N 121.785 121.785 115.408 6.377 RESID 14 (V): HA 3.741 3.741 4.227 -0.486 RESID 14 (V): CA 66.155 66.155 65.091 1.064 RESID 14 (V): CB 31.357 31.357 31.561 -0.204 RESID 14 (V): H 8.408 8.408 7.414 0.994 RESID 15 (Q): N 120.193 120.193 117.543 2.650 RESID 15 (Q): HA 4.058 4.058 4.141 -0.083 RESID 15 (Q): CA 58.467 58.467 57.585 0.882 RESID 15 (Q): CB 28.006 28.006 28.316 -0.310 RESID 15 (Q): H 8.597 8.597 7.512 1.085 RESID 16 (K): N 117.100 117.100 117.590 -0.490 RESID 16 (K): HA 4.358 4.358 4.287 0.071 RESID 16 (K): CA 55.965 55.965 55.946 0.019 RESID 16 (K): CB 32.208 32.208 31.983 0.225 RESID 16 (K): H 7.578 7.578 7.451 0.127 RESID 17 (G): N 107.064 107.064 107.239 -0.175 RESID 17 (G): CA 45.276 45.276 44.851 0.425 RESID 17 (G): H 7.908 7.908 7.508 0.400 RESID 18 (D): N 121.345 121.345 123.123 -1.778 RESID 18 (D): HA 4.738 4.738 4.853 -0.115 RESID 18 (D): CA 52.973 52.973 53.162 -0.189 RESID 18 (D): CB 40.799 40.799 39.798 1.001 RESID 18 (D): H 8.141 8.141 7.823 0.318 RESID 19 (Q): N 125.111 125.111 125.898 -0.787 RESID 19 (Q): HA 4.131 4.131 4.018 0.113 RESID 19 (Q): CA 58.628 58.628 58.549 0.079 RESID 19 (Q): CB 28.362 28.362 28.870 -0.508 RESID 19 (Q): H 8.442 8.442 8.039 0.403 RESID 20 (K): N 119.275 119.275 117.618 1.657 RESID 20 (K): HA 4.119 4.119 4.122 -0.003 RESID 20 (K): CA 58.550 58.550 58.610 -0.060 RESID 20 (K): CB 31.343 31.343 31.704 -0.361 RESID 20 (K): H 8.327 8.327 8.319 0.008 RESID 21 (A): N 121.620 121.620 120.861 0.759 RESID 21 (A): HA 3.993 3.993 4.274 -0.281 RESID 21 (A): CA 54.323 54.323 53.969 0.354 RESID 21 (A): CB 18.569 18.569 18.352 0.217 RESID 21 (A): H 7.494 7.494 7.941 -0.447 RESID 22 (F): N 117.609 117.609 120.189 -2.580 RESID 22 (F): HA 4.038 4.038 4.192 -0.154 RESID 22 (F): CA 61.597 61.597 60.601 0.996 RESID 22 (F): CB 38.194 38.194 39.740 -1.546 RESID 22 (F): H 7.762 7.762 7.930 -0.168 RESID 23 (N): N 115.810 115.810 118.864 -3.054 RESID 23 (N): HA 4.170 4.170 4.216 -0.046 RESID 23 (N): CA 56.208 56.208 56.553 -0.345 RESID 23 (N): CB 37.887 37.887 38.418 -0.531 RESID 23 (N): H 7.737 7.737 7.947 -0.210 RESID 24 (L): N 117.795 117.795 118.693 -0.898 RESID 24 (L): HA 4.010 4.010 4.109 -0.099 RESID 24 (L): CA 57.733 57.733 56.800 0.933 RESID 24 (L): CB 41.369 41.369 41.885 -0.516 RESID 24 (L): H 7.385 7.385 7.436 -0.051 RESID 25 (L): N 120.574 120.574 120.550 0.024 RESID 25 (L): HA 3.961 3.961 4.275 -0.314 RESID 25 (L): CA 57.770 57.770 57.681 0.089 RESID 25 (L): CB 41.646 41.646 42.156 -0.509 RESID 25 (L): H 7.115 7.115 7.254 -0.139 RESID 26 (V): N 119.626 119.626 116.414 3.212 RESID 26 (V): HA 2.843 2.843 3.404 -0.561 RESID 26 (V): CA 65.743 65.743 65.382 0.361 RESID 26 (V): CB 30.577 30.577 29.780 0.797 RESID 26 (V): H 7.513 7.513 7.962 -0.449 RESID 27 (V): N 117.230 117.230 119.678 -2.448 RESID 27 (V): HA 3.554 3.554 3.762 -0.208 RESID 27 (V): CA 65.759 65.759 64.828 0.931 RESID 27 (V): CB 31.638 31.638 31.704 -0.066 RESID 27 (V): H 7.822 7.822 7.347 0.475 RESID 28 (R): N 118.438 118.438 119.400 -0.962 RESID 28 (R): HA 3.898 3.898 4.053 -0.155 RESID 28 (R): CA 58.939 58.939 59.110 -0.171 RESID 28 (R): CB 30.990 30.990 30.187 0.803 RESID 28 (R): H 7.547 7.547 7.586 -0.039 RESID 29 (Y): N 112.829 112.829 115.809 -2.980 RESID 29 (Y): HA 4.844 4.844 4.793 0.051 RESID 29 (Y): CA 60.998 60.998 59.337 1.661 RESID 29 (Y): CB 40.847 40.847 38.249 2.598 RESID 29 (Y): H 7.791 7.791 7.460 0.331 RESID 30 (Q): N 123.084 123.084 121.384 1.700 RESID 30 (Q): HA 4.152 4.152 4.396 -0.244 RESID 30 (Q): CA 61.284 61.284 59.609 1.675 RESID 30 (Q): CB 26.877 26.877 28.591 -1.714 RESID 30 (Q): H 9.056 9.056 8.263 0.793 RESID 31 (H): N 122.297 122.297 118.521 3.776 RESID 31 (H): HA 4.476 4.476 4.517 -0.041 RESID 31 (H): CA 59.280 59.280 58.869 0.411 RESID 31 (H): CB 29.558 29.558 29.979 -0.420 RESID 31 (H): H 8.486 8.486 8.371 0.115 RESID 32 (K): N 122.300 122.300 119.221 3.079 RESID 32 (K): HA 4.081 4.081 4.035 0.046 RESID 32 (K): CA 58.919 58.919 59.476 -0.557 RESID 32 (K): CB 32.569 32.569 32.907 -0.338 RESID 32 (K): H 7.801 7.801 8.079 -0.278 RESID 33 (V): N 119.668 119.668 114.570 5.098 RESID 33 (V): HA 3.480 3.480 4.023 -0.543 RESID 33 (V): CA 66.912 66.912 65.160 1.752 RESID 33 (V): CB 31.020 31.020 31.797 -0.777 RESID 33 (V): H 8.773 8.773 8.719 0.054 RESID 34 (A): N 122.504 122.504 122.456 0.048 RESID 34 (A): HA 3.766 3.766 4.000 -0.234 RESID 34 (A): CA 55.657 55.657 54.713 0.944 RESID 34 (A): CB 17.538 17.538 18.024 -0.486 RESID 34 (A): H 8.489 8.489 7.849 0.640 RESID 35 (S): N 113.320 113.320 114.365 -1.045 RESID 35 (S): HA 4.071 4.071 4.191 -0.120 RESID 35 (S): CA 61.635 61.635 61.200 0.434 RESID 35 (S): CB 62.638 62.638 62.895 -0.257 RESID 35 (S): H 7.903 7.903 7.592 0.311 RESID 36 (L): N 122.623 122.623 118.657 3.966 RESID 36 (L): HA 4.080 4.080 4.399 -0.319 RESID 36 (L): CA 57.752 57.752 57.644 0.108 RESID 36 (L): CB 42.334 42.334 41.696 0.638 RESID 36 (L): H 7.518 7.518 7.428 0.090 RESID 37 (V): N 113.939 113.939 119.891 -5.952 RESID 37 (V): HA 3.751 3.751 4.245 -0.494 RESID 37 (V): CA 65.776 65.776 63.554 2.221 RESID 37 (V): CB 31.320 31.320 30.949 0.371 RESID 37 (V): H 8.596 8.596 8.169 0.427 RESID 38 (S): N 116.049 116.049 115.973 0.076 RESID 38 (S): HA 4.265 4.265 4.351 -0.086 RESID 38 (S): CA 60.714 60.714 61.021 -0.307 RESID 38 (S): CB 63.063 63.063 63.140 -0.077 RESID 38 (S): H 8.179 8.179 7.626 0.553 RESID 39 (R): N 118.931 118.931 118.617 0.314 RESID 39 (R): HA 4.022 4.022 4.109 -0.087 RESID 39 (R): CA 57.401 57.401 57.427 -0.026 RESID 39 (R): CB 29.566 29.566 30.222 -0.656 RESID 39 (R): H 7.292 7.292 7.317 -0.025 RESID 40 (Y): N 114.038 114.038 116.567 -2.529 RESID 40 (Y): HA 4.502 4.502 4.664 -0.162 RESID 40 (Y): CA 58.976 58.976 58.529 0.447 RESID 40 (Y): CB 42.285 42.285 41.417 0.868 RESID 40 (Y): H 7.809 7.809 7.732 0.077 RESID 41 (V): N 112.714 112.714 112.842 -0.128 RESID 41 (V): HA 4.907 4.907 4.740 0.167 RESID 41 (V): CA 57.713 57.713 58.331 -0.618 RESID 41 (V): CB 32.855 32.855 34.455 -1.600 RESID 41 (V): H 7.353 7.353 7.657 -0.304 RESID 42 (P): HA 4.421 4.421 4.712 -0.291 RESID 42 (P): CA 62.479 62.479 62.627 -0.148 RESID 42 (P): CB 32.542 32.542 32.697 -0.155 RESID 43 (S): N 116.960 116.960 114.567 2.393 RESID 43 (S): HA 4.021 4.021 4.234 -0.213 RESID 43 (S): CA 61.940 61.940 59.954 1.986 RESID 43 (S): CB 58.147 58.147 62.733 -4.586 RESID 43 (S): H 8.647 8.647 8.435 0.212 RESID 44 (G): N 107.725 107.725 109.152 -1.427 RESID 44 (G): CA 46.165 46.165 45.501 0.664 RESID 44 (G): H 8.839 8.839 8.225 0.614 RESID 45 (D): N 117.523 117.523 120.004 -2.481 RESID 45 (D): HA 4.881 4.881 4.808 0.073 RESID 45 (D): CA 54.731 54.731 54.456 0.275 RESID 45 (D): CB 42.329 42.329 42.861 -0.532 RESID 45 (D): H 7.763 7.763 7.829 -0.066 RESID 46 (V): N 119.354 119.354 121.663 -2.309 RESID 46 (V): HA 3.251 3.251 3.910 -0.659 RESID 46 (V): CA 68.653 68.653 67.333 1.320 RESID 46 (V): CB 29.555 29.555 31.128 -1.573 RESID 46 (V): H 7.184 7.184 7.689 -0.505 RESID 47 (P): HA 4.134 4.134 4.336 -0.202 RESID 47 (P): CA 66.325 66.325 65.330 0.995 RESID 47 (P): CB 30.646 30.646 31.278 -0.632 RESID 48 (D): N 116.915 116.915 118.625 -1.710 RESID 48 (D): HA 4.406 4.406 4.481 -0.075 RESID 48 (D): CA 57.138 57.138 56.344 0.793 RESID 48 (D): CB 40.514 40.514 40.877 -0.363 RESID 48 (D): H 7.504 7.504 7.637 -0.133 RESID 49 (V): N 121.927 121.927 119.746 2.181 RESID 49 (V): HA 3.343 3.343 3.560 -0.217 RESID 49 (V): CA 66.090 66.090 65.772 0.318 RESID 49 (V): CB 30.616 30.616 31.688 -1.072 RESID 49 (V): H 7.759 7.759 7.295 0.464 RESID 50 (V): N 120.541 120.541 119.825 0.716 RESID 50 (V): HA 3.230 3.230 3.293 -0.063 RESID 50 (V): CA 67.236 67.236 66.269 0.967 RESID 50 (V): CB 31.468 31.468 31.353 0.115 RESID 50 (V): H 8.706 8.706 7.493 1.213 RESID 51 (Q): N 116.338 116.338 119.603 -3.265 RESID 51 (Q): HA 4.228 4.228 4.117 0.111 RESID 51 (Q): CA 59.226 59.226 59.177 0.049 RESID 51 (Q): CB 28.364 28.364 28.608 -0.244 RESID 51 (Q): H 7.753 7.753 7.538 0.215 RESID 52 (E): N 119.610 119.610 120.018 -0.408 RESID 52 (E): HA 4.093 4.093 4.095 -0.002 RESID 52 (E): CA 59.077 59.077 59.014 0.063 RESID 52 (E): CB 28.924 28.924 29.548 -0.624 RESID 52 (E): H 7.980 7.980 8.163 -0.183 RESID 53 (A): N 121.821 121.821 121.307 0.514 RESID 53 (A): HA 3.914 3.914 4.128 -0.214 RESID 53 (A): CA 55.080 55.080 54.792 0.288 RESID 53 (A): CB 16.773 16.773 18.250 -1.477 RESID 53 (A): H 8.710 8.710 7.567 1.143 RESID 54 (F): N 114.149 114.149 117.601 -3.452 RESID 54 (F): HA 4.449 4.449 4.702 -0.253 RESID 54 (F): CA 63.361 63.361 59.071 4.290 RESID 54 (F): CB 38.747 38.747 38.990 -0.243 RESID 54 (F): H 8.039 8.039 7.247 0.792 RESID 55 (I): N 122.502 122.502 120.687 1.815 RESID 55 (I): HA 3.956 3.956 3.803 0.153 RESID 55 (I): CA 64.891 64.891 65.669 -0.778 RESID 55 (I): CB 37.487 37.487 37.943 -0.456 RESID 55 (I): H 8.213 8.213 8.602 -0.389 RESID 56 (K): N 120.433 120.433 120.127 0.306 RESID 56 (K): HA 3.879 3.879 4.126 -0.247 RESID 56 (K): CA 59.203 59.203 59.242 -0.039 RESID 56 (K): CB 31.382 31.382 32.577 -1.195 RESID 56 (K): H 8.500 8.500 8.226 0.274 RESID 57 (A): N 121.318 121.318 122.677 -1.359 RESID 57 (A): HA 4.023 4.023 4.167 -0.144 RESID 57 (A): CA 54.768 54.768 55.176 -0.408 RESID 57 (A): CB 17.986 17.986 18.642 -0.656 RESID 57 (A): H 8.542 8.542 7.804 0.738 RESID 58 (Y): N 117.483 117.483 119.461 -1.978 RESID 58 (Y): HA 3.629 3.629 3.750 -0.121 RESID 58 (Y): CA 61.601 61.601 61.308 0.293 RESID 58 (Y): CB 37.707 37.707 38.093 -0.386 RESID 58 (Y): H 8.447 8.447 7.990 0.457 RESID 59 (R): N 116.176 116.176 117.914 -1.738 RESID 59 (R): HA 3.896 3.896 3.971 -0.075 RESID 59 (R): CA 58.265 58.265 58.350 -0.085 RESID 59 (R): CB 30.045 30.045 30.158 -0.113 RESID 59 (R): H 8.128 8.128 7.758 0.370 RESID 60 (A): N 119.750 119.750 120.664 -0.914 RESID 60 (A): HA 4.773 4.773 4.426 0.347 RESID 60 (A): CA 51.517 51.517 53.280 -1.763 RESID 60 (A): CB 19.135 19.135 19.213 -0.078 RESID 60 (A): H 7.881 7.881 7.670 0.211 RESID 61 (L): N 124.006 124.006 120.728 3.278 RESID 61 (L): HA 4.100 4.100 4.007 0.093 RESID 61 (L): CA 58.031 58.031 57.053 0.978 RESID 61 (L): CB 42.026 42.026 42.092 -0.066 RESID 61 (L): H 7.582 7.582 8.170 -0.588 RESID 62 (D): N 117.570 117.570 118.818 -1.248 RESID 62 (D): HA 4.326 4.326 4.352 -0.026 RESID 62 (D): CA 56.466 56.466 56.294 0.172 RESID 62 (D): CB 39.677 39.677 40.633 -0.956 RESID 62 (D): H 8.503 8.503 7.981 0.522 RESID 63 (S): N 112.949 112.949 114.400 -1.451 RESID 63 (S): HA 4.451 4.451 4.505 -0.054 RESID 63 (S): CA 58.356 58.356 57.173 1.183 RESID 63 (S): CB 64.568 64.568 64.201 0.367 RESID 63 (S): H 8.295 8.295 7.432 0.863 RESID 64 (F): N 124.863 124.863 123.800 1.063 RESID 64 (F): HA 4.171 4.171 4.288 -0.117 RESID 64 (F): CA 57.702 57.702 58.903 -1.201 RESID 64 (F): CB 37.881 37.881 39.167 -1.286 RESID 64 (F): H 7.564 7.564 7.431 0.133 RESID 65 (R): N 127.111 127.111 125.569 1.542 RESID 65 (R): HA 4.195 4.195 4.367 -0.172 RESID 65 (R): CA 54.515 54.515 55.717 -1.202 RESID 65 (R): CB 30.465 30.465 30.895 -0.430 RESID 65 (R): H 8.242 8.242 8.137 0.105 RESID 66 (G): N 104.341 104.341 107.578 -3.237 RESID 66 (G): CA 46.157 46.157 45.789 0.368 RESID 66 (G): H 5.936 5.936 6.918 -0.982 RESID 67 (D): N 117.451 117.451 115.863 1.588 RESID 67 (D): HA 4.370 4.370 4.101 0.269 RESID 67 (D): CA 53.900 53.900 55.101 -1.201 RESID 67 (D): CB 39.634 39.634 39.837 -0.203 RESID 67 (D): H 8.128 8.128 7.084 1.044 RESID 68 (S): N 112.731 112.731 111.282 1.449 RESID 68 (S): HA 4.545 4.545 4.625 -0.080 RESID 68 (S): CA 56.581 56.581 58.305 -1.724 RESID 68 (S): CB 66.045 66.045 64.651 1.394 RESID 68 (S): H 7.584 7.584 7.915 -0.331 RESID 69 (A): N 122.244 122.244 123.820 -1.576 RESID 69 (A): HA 4.420 4.420 4.500 -0.080 RESID 69 (A): CA 52.389 52.389 51.215 1.174 RESID 69 (A): CB 18.257 18.257 18.224 0.033 RESID 69 (A): H 8.469 8.469 7.841 0.628 RESID 70 (F): N 125.361 125.361 121.706 3.655 RESID 70 (F): HA 3.899 3.899 3.861 0.038 RESID 70 (F): CA 61.855 61.855 61.264 0.591 RESID 70 (F): CB 38.164 38.164 39.773 -1.609 RESID 70 (F): H 9.250 9.250 8.586 0.664 RESID 71 (Y): N 114.896 114.896 115.821 -0.925 RESID 71 (Y): HA 3.247 3.247 3.651 -0.404 RESID 71 (Y): CA 60.095 60.095 60.889 -0.794 RESID 71 (Y): CB 35.773 35.773 36.535 -0.762 RESID 71 (Y): H 8.315 8.315 8.271 0.044 RESID 72 (T): N 115.281 115.281 117.007 -1.726 RESID 72 (T): HA 3.477 3.477 3.846 -0.369 RESID 72 (T): CA 65.532 65.532 66.230 -0.698 RESID 72 (T): CB 68.433 68.433 68.014 0.419 RESID 72 (T): H 5.906 5.906 6.812 -0.906 RESID 73 (W): N 123.677 123.677 122.382 1.295 RESID 73 (W): HA 3.905 3.905 4.252 -0.347 RESID 73 (W): CA 61.371 61.371 60.191 1.180 RESID 73 (W): CB 28.997 28.997 29.212 -0.214 RESID 73 (W): H 7.083 7.083 7.432 -0.349 RESID 74 (L): N 120.351 120.351 121.251 -0.900 RESID 74 (L): HA 3.217 3.217 3.719 -0.502 RESID 74 (L): CA 56.839 56.839 56.182 0.657 RESID 74 (L): CB 41.119 41.119 41.257 -0.138 RESID 74 (L): H 8.175 8.175 7.467 0.708 RESID 75 (Y): N 118.772 118.772 117.380 1.392 RESID 75 (Y): HA 3.886 3.886 4.086 -0.200 RESID 75 (Y): CA 58.091 58.091 59.588 -1.497 RESID 75 (Y): CB 36.073 36.073 37.449 -1.376 RESID 75 (Y): H 8.632 8.632 8.082 0.550 RESID 76 (R): N 118.716 118.716 117.539 1.177 RESID 76 (R): HA 3.811 3.811 4.066 -0.255 RESID 76 (R): CA 59.508 59.508 58.696 0.812 RESID 76 (R): CB 27.174 27.174 29.597 -2.423 RESID 76 (R): H 7.322 7.322 7.361 -0.039 RESID 77 (I): N 119.825 119.825 120.782 -0.957 RESID 77 (I): HA 3.410 3.410 3.663 -0.253 RESID 77 (I): CA 64.284 64.284 62.095 2.189 RESID 77 (I): CB 37.244 37.244 36.254 0.990 RESID 77 (I): H 6.962 6.962 7.391 -0.429 RESID 78 (A): N 125.399 125.399 122.974 2.425 RESID 78 (A): HA 3.606 3.606 4.017 -0.411 RESID 78 (A): CA 55.641 55.641 54.790 0.851 RESID 78 (A): CB 18.236 18.236 18.474 -0.238 RESID 78 (A): H 8.718 8.718 7.519 1.199 RESID 79 (V): N 117.922 117.922 117.870 0.052 RESID 79 (V): HA 3.068 3.068 3.403 -0.335 RESID 79 (V): CA 67.057 67.057 64.468 2.589 RESID 79 (V): CB 31.370 31.370 31.902 -0.532 RESID 79 (V): H 8.312 8.312 7.464 0.848 RESID 80 (N): N 117.896 117.896 117.320 0.576 RESID 80 (N): HA 4.170 4.170 4.511 -0.341 RESID 80 (N): CA 56.242 56.242 55.579 0.663 RESID 80 (N): CB 37.888 37.888 37.890 -0.002 RESID 80 (N): H 7.845 7.845 7.758 0.087 RESID 81 (T): N 116.982 116.982 117.139 -0.157 RESID 81 (T): HA 3.769 3.769 4.555 -0.786 RESID 81 (T): CA 66.887 66.887 65.891 0.996 RESID 81 (T): CB 68.135 68.135 68.646 -0.511 RESID 81 (T): H 8.199 8.199 7.442 0.757 RESID 82 (A): N 124.705 124.705 124.035 0.670 RESID 82 (A): HA 3.800 3.800 4.025 -0.225 RESID 82 (A): CA 55.079 55.079 54.869 0.210 RESID 82 (A): CB 18.012 18.012 18.105 -0.093 RESID 82 (A): H 8.104 8.104 7.507 0.597 RESID 83 (K): N 115.777 115.777 116.813 -1.036 RESID 83 (K): HA 4.165 4.165 4.098 0.067 RESID 83 (K): CA 56.256 56.256 59.374 -3.118 RESID 83 (K): CB 31.906 31.906 32.576 -0.670 RESID 83 (K): H 8.257 8.257 7.556 0.701 RESID 84 (N): N 116.514 116.514 117.701 -1.187 RESID 84 (N): HA 4.494 4.494 4.551 -0.057 RESID 84 (N): CA 55.013 55.013 55.349 -0.336 RESID 84 (N): CB 38.672 38.672 38.819 -0.147 RESID 84 (N): H 7.770 7.770 7.820 -0.050 RESID 85 (Y): N 122.857 122.857 121.882 0.975 RESID 85 (Y): HA 4.154 4.154 4.330 -0.176 RESID 85 (Y): CA 61.126 61.126 61.646 -0.520 RESID 85 (Y): CB 38.175 38.175 39.009 -0.834 RESID 85 (Y): H 7.895 7.895 7.581 0.314 RESID 86 (L): N 119.289 119.289 117.696 1.593 RESID 86 (L): HA 4.014 4.014 4.160 -0.146 RESID 86 (L): CA 57.177 57.177 57.075 0.102 RESID 86 (L): CB 41.702 41.702 42.197 -0.495 RESID 86 (L): H 7.790 7.790 7.703 0.087 RESID 87 (V): N 118.882 118.882 119.928 -1.046 RESID 87 (V): HA 3.789 3.789 3.852 -0.063 RESID 87 (V): CA 64.856 64.856 64.250 0.606 RESID 87 (V): CB 31.934 31.934 31.506 0.428 RESID 87 (V): H 7.680 7.680 7.548 0.132 RESID 88 (A): N 123.754 123.754 121.016 2.738 RESID 88 (A): HA 4.085 4.085 4.127 -0.042 RESID 88 (A): CA 53.879 53.879 54.337 -0.459 RESID 88 (A): CB 18.287 18.287 18.624 -0.337 RESID 88 (A): H 7.972 7.972 7.403 0.569 RESID 89 (Q): N 116.479 116.479 115.042 1.437 RESID 89 (Q): HA 4.042 4.042 4.366 -0.324 RESID 89 (Q): CA 56.515 56.515 56.073 0.442 RESID 89 (Q): CB 29.054 29.054 29.877 -0.823 RESID 89 (Q): H 7.946 7.946 7.646 0.300 RESID 90 (G): N 107.603 107.603 107.317 0.286 RESID 90 (G): CA 45.563 45.563 45.813 -0.250 RESID 90 (G): H 7.999 7.999 7.930 0.069 RESID 91 (R): N 119.511 119.511 118.448 1.063 RESID 91 (R): HA 4.278 4.278 4.454 -0.176 RESID 91 (R): CA 55.967 55.967 54.914 1.052 RESID 91 (R): CB 31.151 31.151 30.618 0.533 RESID 91 (R): H 7.837 7.837 7.579 0.258 RESID 92 (R): N 120.571 120.571 120.559 0.012 RESID 92 (R): HA 4.229 4.229 4.197 0.032 RESID 92 (R): CA 56.322 56.322 58.307 -1.985 RESID 92 (R): CB 30.481 30.481 29.855 0.626 RESID 92 (R): H 8.035 8.035 7.455 0.580 RESID 93 (L): N 122.014 122.014 119.805 2.209 RESID 93 (L): HA 4.219 4.219 4.325 -0.106 RESID 93 (L): CA 56.360 56.360 56.517 -0.157 RESID 93 (L): CB 42.290 42.290 42.015 0.275 RESID 93 (L): H 8.136 8.136 7.982 0.154 RESID 94 (E): N 120.835 120.835 117.895 2.940 RESID 94 (E): HA 4.238 4.238 4.194 0.044 RESID 94 (E): CA 56.275 56.275 57.671 -1.396 RESID 94 (E): CB 29.198 29.198 28.129 1.069 RESID 94 (E): H 8.212 8.212 8.313 -0.101 RESID 95 (L): N 122.207 122.207 119.434 2.773 RESID 95 (L): HA 4.289 4.289 4.263 0.026 RESID 95 (L): CA 55.350 55.350 55.500 -0.150 RESID 95 (L): CB 42.072 42.072 42.301 -0.229 RESID 95 (L): H 8.055 8.055 7.815 0.240 RESID 96 (V): N 121.465 121.465 112.702 8.763 RESID 96 (V): HA 4.287 4.287 4.560 -0.273 RESID 96 (V): CA 55.222 55.222 58.715 -3.493 RESID 96 (V): CB 32.434 32.434 33.212 -0.778 RESID 96 (V): H 7.862 7.862 7.481 0.381 RESID 97 (P): HA 4.350 4.350 4.484 -0.134 RESID 97 (P): CA 63.059 63.059 63.530 -0.471 RESID 97 (P): CB 31.840 31.840 31.951 -0.112 RESID 98 (R): N 121.912 121.912 119.902 2.010 RESID 98 (R): CA 59.001 59.001 56.188 2.813 RESID 98 (R): CB 33.200 33.200 30.145 3.055 RESID 98 (R): H 8.432 8.432 7.682 0.750 RESID 99 (G): N 109.968 109.968 108.496 1.472 RESID 99 (G): CA 47.700 47.700 45.241 2.459 RESID 99 (G): H 8.430 8.430 8.707 -0.277 RESID 100 (S): N 115.520 115.520 114.936 0.584 RESID 100 (S): CA 60.831 60.831 57.896 2.935 RESID 100 (S): CB 66.378 66.378 65.870 0.508 RESID 100 (S): H 8.115 8.115 7.990 0.125 RESID 101 (H): N 121.084 121.084 120.667 0.417 RESID 101 (H): CA 64.846 64.846 56.152 8.694 RESID 101 (H): CB 35.097 35.097 31.588 3.509 RESID 101 (H): H 8.090 8.090 8.503 -0.413 RESID 102 (H): N 123.773 123.773 117.936 5.837 RESID 102 (H): CA 58.566 58.566 55.475 3.091 RESID 102 (H): CB 32.746 32.746 31.740 1.006 RESID 102 (H): H 8.332 8.332 7.530 0.802 RESID 103 (H): N 120.819 120.819 119.858 0.961 RESID 103 (H): CA 58.566 58.566 55.815 2.751 RESID 103 (H): CB 32.746 32.746 30.505 2.241 RESID 103 (H): H 8.234 8.234 8.535 -0.301 RESID 104 (H): N 125.271 125.271 117.936 7.335 RESID 104 (H): CA 59.771 59.771 57.690 2.081 RESID 104 (H): CB 32.682 32.682 29.154 3.528 RESID 104 (H): H 8.032 8.032 7.736 0.296 N HA C CA CB H RESID 5 (L): 4.029 -0.206 ----- -0.467 -2.588 0.442 RESID 6 (T): -0.881 -0.330 ----- -0.228 -1.065 -0.410 RESID 7 (D): -1.000 -0.062 ----- 0.200 -0.958 -0.108 RESID 8 (Q): -3.419 -0.282 ----- 0.704 -0.507 -0.069 RESID 9 (V): 0.752 -0.465 ----- 2.114 -0.515 -0.165 RESID 10 (L): -1.760 -0.222 ----- -0.193 -0.298 -0.557 RESID 11 (V): 0.693 0.226 ----- -6.660 -0.252 0.944 RESID 12 (E): -1.433 0.046 ----- 0.342 -0.463 0.386 RESID 13 (R): -2.162 -0.132 ----- 0.484 -2.913 -0.136 RESID 14 (V): 6.377 -0.486 ----- 1.064 -0.204 0.994 RESID 15 (Q): 2.650 -0.083 ----- 0.882 -0.310 1.085 RESID 16 (K): -0.490 0.071 ----- 0.019 0.225 0.127 RESID 17 (G): -0.175 ----- ----- 0.425 ----- 0.400 RESID 18 (D): -1.778 -0.115 ----- -0.189 1.001 0.318 RESID 19 (Q): -0.787 0.113 ----- 0.079 -0.508 0.403 RESID 20 (K): 1.657 -0.003 ----- -0.060 -0.361 0.008 RESID 21 (A): 0.759 -0.281 ----- 0.354 0.217 -0.447 RESID 22 (F): -2.580 -0.154 ----- 0.996 -1.546 -0.168 RESID 23 (N): -3.054 -0.046 ----- -0.345 -0.531 -0.210 RESID 24 (L): -0.898 -0.099 ----- 0.933 -0.516 -0.051 RESID 25 (L): 0.024 -0.314 ----- 0.089 -0.509 -0.139 RESID 26 (V): 3.212 -0.561 ----- 0.361 0.797 -0.449 RESID 27 (V): -2.448 -0.208 ----- 0.931 -0.066 0.475 RESID 28 (R): -0.962 -0.155 ----- -0.171 0.803 -0.039 RESID 29 (Y): -2.980 0.051 ----- 1.661 2.598 0.331 RESID 30 (Q): 1.700 -0.244 ----- 1.675 -1.714 0.793 RESID 31 (H): 3.776 -0.041 ----- 0.411 -0.420 0.115 RESID 32 (K): 3.079 0.046 ----- -0.557 -0.338 -0.278 RESID 33 (V): 5.098 -0.543 ----- 1.752 -0.777 0.054 RESID 34 (A): 0.048 -0.234 ----- 0.944 -0.486 0.640 RESID 35 (S): -1.045 -0.120 ----- 0.434 -0.257 0.311 RESID 36 (L): 3.966 -0.319 ----- 0.108 0.638 0.090 RESID 37 (V): -5.952 -0.494 ----- 2.221 0.371 0.427 RESID 38 (S): 0.076 -0.086 ----- -0.307 -0.077 0.553 RESID 39 (R): 0.314 -0.087 ----- -0.026 -0.656 -0.025 RESID 40 (Y): -2.529 -0.162 ----- 0.447 0.868 0.077 RESID 41 (V): -0.128 0.167 ----- -0.618 -1.600 -0.304 RESID 42 (P): ----- -0.291 ----- -0.148 -0.155 ----- RESID 43 (S): 2.393 -0.213 ----- 1.986 -4.586 0.212 RESID 44 (G): -1.427 ----- ----- 0.664 ----- 0.614 RESID 45 (D): -2.481 0.073 ----- 0.275 -0.532 -0.066 RESID 46 (V): -2.309 -0.659 ----- 1.320 -1.573 -0.505 RESID 47 (P): ----- -0.202 ----- 0.995 -0.632 ----- RESID 48 (D): -1.710 -0.075 ----- 0.793 -0.363 -0.133 RESID 49 (V): 2.181 -0.217 ----- 0.318 -1.072 0.464 RESID 50 (V): 0.716 -0.063 ----- 0.967 0.115 1.213 RESID 51 (Q): -3.265 0.111 ----- 0.049 -0.244 0.215 RESID 52 (E): -0.408 -0.002 ----- 0.063 -0.624 -0.183 RESID 53 (A): 0.514 -0.214 ----- 0.288 -1.477 1.143 RESID 54 (F): -3.452 -0.253 ----- 4.290 -0.243 0.792 RESID 55 (I): 1.815 0.153 ----- -0.778 -0.456 -0.389 RESID 56 (K): 0.306 -0.247 ----- -0.039 -1.195 0.274 RESID 57 (A): -1.359 -0.144 ----- -0.408 -0.656 0.738 RESID 58 (Y): -1.978 -0.121 ----- 0.293 -0.386 0.457 RESID 59 (R): -1.738 -0.075 ----- -0.085 -0.113 0.370 RESID 60 (A): -0.914 0.347 ----- -1.763 -0.078 0.211 RESID 61 (L): 3.278 0.093 ----- 0.978 -0.066 -0.588 RESID 62 (D): -1.248 -0.026 ----- 0.172 -0.956 0.522 RESID 63 (S): -1.451 -0.054 ----- 1.183 0.367 0.863 RESID 64 (F): 1.063 -0.117 ----- -1.201 -1.286 0.133 RESID 65 (R): 1.542 -0.172 ----- -1.202 -0.430 0.105 RESID 66 (G): -3.237 ----- ----- 0.368 ----- -0.982 RESID 67 (D): 1.588 0.269 ----- -1.201 -0.203 1.044 RESID 68 (S): 1.449 -0.080 ----- -1.724 1.394 -0.331 RESID 69 (A): -1.576 -0.080 ----- 1.174 0.033 0.628 RESID 70 (F): 3.655 0.038 ----- 0.591 -1.609 0.664 RESID 71 (Y): -0.925 -0.404 ----- -0.794 -0.762 0.044 RESID 72 (T): -1.726 -0.369 ----- -0.698 0.419 -0.906 RESID 73 (W): 1.295 -0.347 ----- 1.180 -0.214 -0.349 RESID 74 (L): -0.900 -0.502 ----- 0.657 -0.138 0.708 RESID 75 (Y): 1.392 -0.200 ----- -1.497 -1.376 0.550 RESID 76 (R): 1.177 -0.255 ----- 0.812 -2.423 -0.039 RESID 77 (I): -0.957 -0.253 ----- 2.189 0.990 -0.429 RESID 78 (A): 2.425 -0.411 ----- 0.851 -0.238 1.199 RESID 79 (V): 0.052 -0.335 ----- 2.589 -0.532 0.848 RESID 80 (N): 0.576 -0.341 ----- 0.663 -0.002 0.087 RESID 81 (T): -0.157 -0.786 ----- 0.996 -0.511 0.757 RESID 82 (A): 0.670 -0.225 ----- 0.210 -0.093 0.597 RESID 83 (K): -1.036 0.067 ----- -3.118 -0.670 0.701 RESID 84 (N): -1.187 -0.057 ----- -0.336 -0.147 -0.050 RESID 85 (Y): 0.975 -0.176 ----- -0.520 -0.834 0.314 RESID 86 (L): 1.593 -0.146 ----- 0.102 -0.495 0.087 RESID 87 (V): -1.046 -0.063 ----- 0.606 0.428 0.132 RESID 88 (A): 2.738 -0.042 ----- -0.459 -0.337 0.569 RESID 89 (Q): 1.437 -0.324 ----- 0.442 -0.823 0.300 RESID 90 (G): 0.286 ----- ----- -0.250 ----- 0.069 RESID 91 (R): 1.063 -0.176 ----- 1.052 0.533 0.258 RESID 92 (R): 0.012 0.032 ----- -1.985 0.626 0.580 RESID 93 (L): 2.209 -0.106 ----- -0.157 0.275 0.154 RESID 94 (E): 2.940 0.044 ----- -1.396 1.069 -0.101 RESID 95 (L): 2.773 0.026 ----- -0.150 -0.229 0.240 RESID 96 (V): 8.763 -0.273 ----- -3.493 -0.778 0.381 RESID 97 (P): ----- -0.134 ----- -0.471 -0.112 ----- RESID 98 (R): 2.010 ----- ----- 2.813 3.055 0.750 RESID 99 (G): 1.472 ----- ----- 2.459 ----- -0.277 RESID 100 (S): 0.584 ----- ----- 2.935 0.508 0.125 RESID 101 (H): 0.417 ----- ----- 8.694 3.509 -0.413 RESID 102 (H): 5.837 ----- ----- 3.091 1.006 0.802 RESID 103 (H): 0.961 ----- ----- 2.751 2.241 -0.301 RESID 104 (H): 7.335 ----- ----- 2.081 3.528 0.296 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 98 Average Difference: -0.411 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 98 Average Difference: 0.130 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.676 ppm Count: 101 Average Difference: -0.391 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 96 Average Difference: 0.219 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 98 Average Difference: -0.212 +/- 0.465 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 120.068 1.768 RESID 4 (Q): HA 4.292 4.292 4.726 -0.434 RESID 4 (Q): CA 56.432 56.432 54.764 1.668 RESID 4 (Q): CB 30.169 30.169 31.575 -1.406 RESID 4 (Q): H 8.497 8.497 8.161 0.336 RESID 5 (L): N 124.114 124.114 122.580 1.534 RESID 5 (L): HA 4.534 4.534 4.572 -0.038 RESID 5 (L): CA 53.594 53.594 54.905 -1.311 RESID 5 (L): CB 41.733 41.733 42.279 -0.546 RESID 5 (L): H 8.542 8.542 8.484 0.058 RESID 6 (T): N 114.474 114.474 113.828 0.646 RESID 6 (T): HA 4.322 4.322 4.565 -0.243 RESID 6 (T): CA 60.949 60.949 60.401 0.548 RESID 6 (T): CB 70.373 70.373 71.323 -0.950 RESID 6 (T): H 7.954 7.954 8.144 -0.190 RESID 7 (D): N 120.521 120.521 121.168 -0.647 RESID 7 (D): HA 4.082 4.082 4.188 -0.106 RESID 7 (D): CA 57.440 57.440 57.139 0.301 RESID 7 (D): CB 39.539 39.539 40.358 -0.818 RESID 7 (D): H 8.937 8.937 8.954 -0.017 RESID 8 (Q): N 116.091 116.091 119.235 -3.144 RESID 8 (Q): HA 3.819 3.819 4.080 -0.261 RESID 8 (Q): CA 59.484 59.484 58.675 0.809 RESID 8 (Q): CB 27.807 27.807 28.426 -0.619 RESID 8 (Q): H 8.410 8.410 7.800 0.610 RESID 9 (V): N 120.140 120.140 119.223 0.917 RESID 9 (V): HA 3.706 3.706 3.927 -0.221 RESID 9 (V): CA 65.917 65.917 64.259 1.658 RESID 9 (V): CB 31.328 31.328 31.754 -0.426 RESID 9 (V): H 7.410 7.410 7.500 -0.090 RESID 10 (L): N 119.430 119.430 120.862 -1.432 RESID 10 (L): HA 3.891 3.891 4.063 -0.172 RESID 10 (L): CA 58.097 58.097 58.128 -0.031 RESID 10 (L): CB 41.140 41.140 41.516 -0.376 RESID 10 (L): H 7.752 7.752 8.103 -0.351 RESID 11 (V): N 119.067 119.067 118.198 0.869 RESID 11 (V): HA 3.832 3.832 3.485 0.347 RESID 11 (V): CA 59.388 59.388 65.950 -6.562 RESID 11 (V): CB 31.333 31.333 31.356 -0.023 RESID 11 (V): H 8.597 8.597 7.359 1.238 RESID 12 (E): N 118.911 118.911 119.926 -1.015 RESID 12 (E): HA 4.022 4.022 4.048 -0.026 RESID 12 (E): CA 59.513 59.513 58.962 0.551 RESID 12 (E): CB 28.959 28.959 29.441 -0.482 RESID 12 (E): H 7.849 7.849 7.500 0.349 RESID 13 (R): N 117.446 117.446 119.737 -2.291 RESID 13 (R): HA 4.003 4.003 4.075 -0.072 RESID 13 (R): CA 59.782 59.782 59.353 0.429 RESID 13 (R): CB 27.471 27.471 30.319 -2.848 RESID 13 (R): H 7.964 7.964 8.027 -0.063 RESID 14 (V): N 121.785 121.785 115.327 6.458 RESID 14 (V): HA 3.741 3.741 4.198 -0.457 RESID 14 (V): CA 66.155 66.155 64.608 1.547 RESID 14 (V): CB 31.357 31.357 31.524 -0.167 RESID 14 (V): H 8.408 8.408 7.500 0.908 RESID 15 (Q): N 120.193 120.193 119.187 1.006 RESID 15 (Q): HA 4.058 4.058 4.172 -0.114 RESID 15 (Q): CA 58.467 58.467 57.751 0.716 RESID 15 (Q): CB 28.006 28.006 28.603 -0.597 RESID 15 (Q): H 8.597 8.597 7.580 1.017 RESID 16 (K): N 117.100 117.100 117.766 -0.666 RESID 16 (K): HA 4.358 4.358 4.329 0.029 RESID 16 (K): CA 55.965 55.965 56.089 -0.124 RESID 16 (K): CB 32.208 32.208 32.328 -0.120 RESID 16 (K): H 7.578 7.578 7.452 0.126 RESID 17 (G): N 107.064 107.064 107.742 -0.678 RESID 17 (G): CA 45.276 45.276 44.814 0.462 RESID 17 (G): H 7.908 7.908 7.568 0.340 RESID 18 (D): N 121.345 121.345 123.143 -1.798 RESID 18 (D): HA 4.738 4.738 4.860 -0.122 RESID 18 (D): CA 52.973 52.973 53.872 -0.899 RESID 18 (D): CB 40.799 40.799 40.248 0.551 RESID 18 (D): H 8.141 8.141 7.912 0.229 RESID 19 (Q): N 125.111 125.111 125.372 -0.261 RESID 19 (Q): HA 4.131 4.131 4.097 0.034 RESID 19 (Q): CA 58.628 58.628 58.556 0.072 RESID 19 (Q): CB 28.362 28.362 28.968 -0.606 RESID 19 (Q): H 8.442 8.442 8.268 0.174 RESID 20 (K): N 119.275 119.275 117.717 1.558 RESID 20 (K): HA 4.119 4.119 4.118 0.001 RESID 20 (K): CA 58.550 58.550 58.601 -0.051 RESID 20 (K): CB 31.343 31.343 31.726 -0.383 RESID 20 (K): H 8.327 8.327 8.285 0.042 RESID 21 (A): N 121.620 121.620 120.879 0.741 RESID 21 (A): HA 3.993 3.993 4.264 -0.271 RESID 21 (A): CA 54.323 54.323 53.982 0.341 RESID 21 (A): CB 18.569 18.569 18.343 0.226 RESID 21 (A): H 7.494 7.494 7.812 -0.318 RESID 22 (F): N 117.609 117.609 120.218 -2.609 RESID 22 (F): HA 4.038 4.038 4.184 -0.146 RESID 22 (F): CA 61.597 61.597 60.651 0.946 RESID 22 (F): CB 38.194 38.194 39.736 -1.542 RESID 22 (F): H 7.762 7.762 8.012 -0.250 RESID 23 (N): N 115.810 115.810 118.948 -3.138 RESID 23 (N): HA 4.170 4.170 4.247 -0.077 RESID 23 (N): CA 56.208 56.208 56.555 -0.347 RESID 23 (N): CB 37.887 37.887 38.382 -0.495 RESID 23 (N): H 7.737 7.737 7.881 -0.144 RESID 24 (L): N 117.795 117.795 118.650 -0.855 RESID 24 (L): HA 4.010 4.010 4.115 -0.105 RESID 24 (L): CA 57.733 57.733 56.784 0.949 RESID 24 (L): CB 41.369 41.369 41.900 -0.531 RESID 24 (L): H 7.385 7.385 7.441 -0.056 RESID 25 (L): N 120.574 120.574 120.758 -0.184 RESID 25 (L): HA 3.961 3.961 4.244 -0.283 RESID 25 (L): CA 57.770 57.770 57.593 0.177 RESID 25 (L): CB 41.646 41.646 42.287 -0.641 RESID 25 (L): H 7.115 7.115 7.275 -0.160 RESID 26 (V): N 119.626 119.626 115.347 4.279 RESID 26 (V): HA 2.843 2.843 3.218 -0.375 RESID 26 (V): CA 65.743 65.743 65.376 0.367 RESID 26 (V): CB 30.577 30.577 30.377 0.200 RESID 26 (V): H 7.513 7.513 7.853 -0.340 RESID 27 (V): N 117.230 117.230 119.143 -1.913 RESID 27 (V): HA 3.554 3.554 3.716 -0.162 RESID 27 (V): CA 65.759 65.759 65.026 0.733 RESID 27 (V): CB 31.638 31.638 31.410 0.228 RESID 27 (V): H 7.822 7.822 7.287 0.535 RESID 28 (R): N 118.438 118.438 119.190 -0.752 RESID 28 (R): HA 3.898 3.898 4.039 -0.141 RESID 28 (R): CA 58.939 58.939 59.166 -0.227 RESID 28 (R): CB 30.990 30.990 30.169 0.821 RESID 28 (R): H 7.547 7.547 7.562 -0.015 RESID 29 (Y): N 112.829 112.829 116.055 -3.226 RESID 29 (Y): HA 4.844 4.844 4.840 0.004 RESID 29 (Y): CA 60.998 60.998 59.233 1.765 RESID 29 (Y): CB 40.847 40.847 38.113 2.734 RESID 29 (Y): H 7.791 7.791 7.436 0.355 RESID 30 (Q): N 123.084 123.084 121.379 1.705 RESID 30 (Q): HA 4.152 4.152 4.404 -0.252 RESID 30 (Q): CA 61.284 61.284 59.646 1.638 RESID 30 (Q): CB 26.877 26.877 28.603 -1.726 RESID 30 (Q): H 9.056 9.056 8.213 0.843 RESID 31 (H): N 122.297 122.297 118.449 3.848 RESID 31 (H): HA 4.476 4.476 4.538 -0.062 RESID 31 (H): CA 59.280 59.280 58.813 0.467 RESID 31 (H): CB 29.558 29.558 30.033 -0.475 RESID 31 (H): H 8.486 8.486 8.359 0.127 RESID 32 (K): N 122.300 122.300 119.481 2.819 RESID 32 (K): HA 4.081 4.081 4.047 0.034 RESID 32 (K): CA 58.919 58.919 59.181 -0.262 RESID 32 (K): CB 32.569 32.569 32.720 -0.151 RESID 32 (K): H 7.801 7.801 8.067 -0.266 RESID 33 (V): N 119.668 119.668 119.523 0.145 RESID 33 (V): HA 3.480 3.480 3.765 -0.285 RESID 33 (V): CA 66.912 66.912 66.201 0.711 RESID 33 (V): CB 31.020 31.020 31.680 -0.660 RESID 33 (V): H 8.773 8.773 8.789 -0.016 RESID 34 (A): N 122.504 122.504 120.803 1.701 RESID 34 (A): HA 3.766 3.766 4.005 -0.239 RESID 34 (A): CA 55.657 55.657 54.686 0.971 RESID 34 (A): CB 17.538 17.538 17.936 -0.398 RESID 34 (A): H 8.489 8.489 7.785 0.704 RESID 35 (S): N 113.320 113.320 114.074 -0.754 RESID 35 (S): HA 4.071 4.071 4.205 -0.134 RESID 35 (S): CA 61.635 61.635 60.972 0.663 RESID 35 (S): CB 62.638 62.638 63.123 -0.485 RESID 35 (S): H 7.903 7.903 7.488 0.415 RESID 36 (L): N 122.623 122.623 117.987 4.636 RESID 36 (L): HA 4.080 4.080 4.400 -0.320 RESID 36 (L): CA 57.752 57.752 57.498 0.254 RESID 36 (L): CB 42.334 42.334 42.010 0.324 RESID 36 (L): H 7.518 7.518 7.295 0.223 RESID 37 (V): N 113.939 113.939 119.529 -5.590 RESID 37 (V): HA 3.751 3.751 4.092 -0.341 RESID 37 (V): CA 65.776 65.776 64.748 1.028 RESID 37 (V): CB 31.320 31.320 31.564 -0.243 RESID 37 (V): H 8.596 8.596 8.309 0.287 RESID 38 (S): N 116.049 116.049 114.930 1.119 RESID 38 (S): HA 4.265 4.265 4.381 -0.116 RESID 38 (S): CA 60.714 60.714 59.694 1.020 RESID 38 (S): CB 63.063 63.063 62.671 0.392 RESID 38 (S): H 8.179 8.179 7.594 0.585 RESID 39 (R): N 118.931 118.931 118.611 0.320 RESID 39 (R): HA 4.022 4.022 4.049 -0.027 RESID 39 (R): CA 57.401 57.401 57.440 -0.039 RESID 39 (R): CB 29.566 29.566 30.328 -0.762 RESID 39 (R): H 7.292 7.292 7.357 -0.065 RESID 40 (Y): N 114.038 114.038 116.127 -2.089 RESID 40 (Y): HA 4.502 4.502 4.636 -0.134 RESID 40 (Y): CA 58.976 58.976 58.220 0.756 RESID 40 (Y): CB 42.285 42.285 40.970 1.315 RESID 40 (Y): H 7.809 7.809 7.683 0.126 RESID 41 (V): N 112.714 112.714 113.055 -0.341 RESID 41 (V): HA 4.907 4.907 4.688 0.219 RESID 41 (V): CA 57.713 57.713 58.195 -0.482 RESID 41 (V): CB 32.855 32.855 33.503 -0.648 RESID 41 (V): H 7.353 7.353 7.584 -0.231 RESID 42 (P): HA 4.421 4.421 4.760 -0.339 RESID 42 (P): CA 62.479 62.479 62.632 -0.153 RESID 42 (P): CB 32.542 32.542 32.707 -0.165 RESID 43 (S): N 116.960 116.960 114.684 2.276 RESID 43 (S): HA 4.021 4.021 4.230 -0.209 RESID 43 (S): CA 61.940 61.940 59.980 1.960 RESID 43 (S): CB 58.147 58.147 62.749 -4.602 RESID 43 (S): H 8.647 8.647 8.443 0.204 RESID 44 (G): N 107.725 107.725 109.118 -1.393 RESID 44 (G): CA 46.165 46.165 45.527 0.638 RESID 44 (G): H 8.839 8.839 8.207 0.632 RESID 45 (D): N 117.523 117.523 119.940 -2.417 RESID 45 (D): HA 4.881 4.881 4.829 0.052 RESID 45 (D): CA 54.731 54.731 54.160 0.571 RESID 45 (D): CB 42.329 42.329 42.480 -0.151 RESID 45 (D): H 7.763 7.763 7.853 -0.090 RESID 46 (V): N 119.354 119.354 121.613 -2.259 RESID 46 (V): HA 3.251 3.251 3.945 -0.694 RESID 46 (V): CA 68.653 68.653 67.141 1.512 RESID 46 (V): CB 29.555 29.555 31.172 -1.617 RESID 46 (V): H 7.184 7.184 7.635 -0.451 RESID 47 (P): HA 4.134 4.134 4.361 -0.227 RESID 47 (P): CA 66.325 66.325 65.178 1.147 RESID 47 (P): CB 30.646 30.646 31.290 -0.644 RESID 48 (D): N 116.915 116.915 118.667 -1.752 RESID 48 (D): HA 4.406 4.406 4.500 -0.094 RESID 48 (D): CA 57.138 57.138 56.056 1.082 RESID 48 (D): CB 40.514 40.514 40.947 -0.432 RESID 48 (D): H 7.504 7.504 7.544 -0.040 RESID 49 (V): N 121.927 121.927 119.356 2.571 RESID 49 (V): HA 3.343 3.343 3.530 -0.187 RESID 49 (V): CA 66.090 66.090 65.643 0.447 RESID 49 (V): CB 30.616 30.616 31.674 -1.058 RESID 49 (V): H 7.759 7.759 7.262 0.497 RESID 50 (V): N 120.541 120.541 120.191 0.350 RESID 50 (V): HA 3.230 3.230 3.285 -0.055 RESID 50 (V): CA 67.236 67.236 66.550 0.686 RESID 50 (V): CB 31.468 31.468 31.280 0.188 RESID 50 (V): H 8.706 8.706 7.455 1.251 RESID 51 (Q): N 116.338 116.338 119.478 -3.140 RESID 51 (Q): HA 4.228 4.228 4.062 0.166 RESID 51 (Q): CA 59.226 59.226 59.289 -0.063 RESID 51 (Q): CB 28.364 28.364 28.563 -0.199 RESID 51 (Q): H 7.753 7.753 7.530 0.223 RESID 52 (E): N 119.610 119.610 119.967 -0.357 RESID 52 (E): HA 4.093 4.093 4.095 -0.002 RESID 52 (E): CA 59.077 59.077 58.956 0.121 RESID 52 (E): CB 28.924 28.924 29.543 -0.619 RESID 52 (E): H 7.980 7.980 8.046 -0.066 RESID 53 (A): N 121.821 121.821 122.185 -0.364 RESID 53 (A): HA 3.914 3.914 4.110 -0.196 RESID 53 (A): CA 55.080 55.080 54.731 0.349 RESID 53 (A): CB 16.773 16.773 18.285 -1.512 RESID 53 (A): H 8.710 8.710 7.694 1.016 RESID 54 (F): N 114.149 114.149 117.700 -3.551 RESID 54 (F): HA 4.449 4.449 4.595 -0.146 RESID 54 (F): CA 63.361 63.361 59.593 3.768 RESID 54 (F): CB 38.747 38.747 38.555 0.192 RESID 54 (F): H 8.039 8.039 7.624 0.415 RESID 55 (I): N 122.502 122.502 120.119 2.383 RESID 55 (I): HA 3.956 3.956 3.793 0.163 RESID 55 (I): CA 64.891 64.891 65.621 -0.730 RESID 55 (I): CB 37.487 37.487 37.894 -0.407 RESID 55 (I): H 8.213 8.213 8.582 -0.369 RESID 56 (K): N 120.433 120.433 120.178 0.255 RESID 56 (K): HA 3.879 3.879 4.135 -0.256 RESID 56 (K): CA 59.203 59.203 59.229 -0.026 RESID 56 (K): CB 31.382 31.382 32.593 -1.211 RESID 56 (K): H 8.500 8.500 8.210 0.290 RESID 57 (A): N 121.318 121.318 122.645 -1.327 RESID 57 (A): HA 4.023 4.023 4.171 -0.148 RESID 57 (A): CA 54.768 54.768 55.122 -0.354 RESID 57 (A): CB 17.986 17.986 18.651 -0.665 RESID 57 (A): H 8.542 8.542 8.128 0.414 RESID 58 (Y): N 117.483 117.483 119.456 -1.973 RESID 58 (Y): HA 3.629 3.629 3.776 -0.147 RESID 58 (Y): CA 61.601 61.601 61.560 0.041 RESID 58 (Y): CB 37.707 37.707 38.182 -0.475 RESID 58 (Y): H 8.447 8.447 8.097 0.350 RESID 59 (R): N 116.176 116.176 118.333 -2.157 RESID 59 (R): HA 3.896 3.896 4.010 -0.114 RESID 59 (R): CA 58.265 58.265 58.475 -0.210 RESID 59 (R): CB 30.045 30.045 30.179 -0.134 RESID 59 (R): H 8.128 8.128 7.747 0.381 RESID 60 (A): N 119.750 119.750 120.251 -0.501 RESID 60 (A): HA 4.773 4.773 4.444 0.329 RESID 60 (A): CA 51.517 51.517 53.004 -1.487 RESID 60 (A): CB 19.135 19.135 19.265 -0.130 RESID 60 (A): H 7.881 7.881 7.568 0.313 RESID 61 (L): N 124.006 124.006 121.097 2.909 RESID 61 (L): HA 4.100 4.100 4.023 0.077 RESID 61 (L): CA 58.031 58.031 56.987 1.044 RESID 61 (L): CB 42.026 42.026 42.005 0.021 RESID 61 (L): H 7.582 7.582 8.129 -0.547 RESID 62 (D): N 117.570 117.570 118.536 -0.966 RESID 62 (D): HA 4.326 4.326 4.364 -0.038 RESID 62 (D): CA 56.466 56.466 55.968 0.498 RESID 62 (D): CB 39.677 39.677 40.666 -0.990 RESID 62 (D): H 8.503 8.503 7.855 0.648 RESID 63 (S): N 112.949 112.949 112.763 0.186 RESID 63 (S): HA 4.451 4.451 4.526 -0.075 RESID 63 (S): CA 58.356 58.356 57.557 0.799 RESID 63 (S): CB 64.568 64.568 64.132 0.436 RESID 63 (S): H 8.295 8.295 7.555 0.740 RESID 64 (F): N 124.863 124.863 123.388 1.475 RESID 64 (F): HA 4.171 4.171 4.187 -0.016 RESID 64 (F): CA 57.702 57.702 58.940 -1.238 RESID 64 (F): CB 37.881 37.881 39.408 -1.527 RESID 64 (F): H 7.564 7.564 7.439 0.125 RESID 65 (R): N 127.111 127.111 123.021 4.090 RESID 65 (R): HA 4.195 4.195 4.233 -0.038 RESID 65 (R): CA 54.515 54.515 55.170 -0.655 RESID 65 (R): CB 30.465 30.465 31.200 -0.735 RESID 65 (R): H 8.242 8.242 7.408 0.834 RESID 66 (G): N 104.341 104.341 106.920 -2.579 RESID 66 (G): CA 46.157 46.157 45.123 1.034 RESID 66 (G): H 5.936 5.936 5.891 0.045 RESID 67 (D): N 117.451 117.451 118.824 -1.373 RESID 67 (D): HA 4.370 4.370 4.446 -0.076 RESID 67 (D): CA 53.900 53.900 54.954 -1.054 RESID 67 (D): CB 39.634 39.634 40.959 -1.325 RESID 67 (D): H 8.128 8.128 7.912 0.216 RESID 68 (S): N 112.731 112.731 112.095 0.636 RESID 68 (S): HA 4.545 4.545 4.580 -0.035 RESID 68 (S): CA 56.581 56.581 56.640 -0.059 RESID 68 (S): CB 66.045 66.045 64.709 1.336 RESID 68 (S): H 7.584 7.584 7.425 0.159 RESID 69 (A): N 122.244 122.244 124.516 -2.272 RESID 69 (A): HA 4.420 4.420 4.346 0.074 RESID 69 (A): CA 52.389 52.389 52.202 0.187 RESID 69 (A): CB 18.257 18.257 19.325 -1.068 RESID 69 (A): H 8.469 8.469 8.436 0.033 RESID 70 (F): N 125.361 125.361 124.216 1.145 RESID 70 (F): HA 3.899 3.899 3.975 -0.076 RESID 70 (F): CA 61.855 61.855 61.409 0.446 RESID 70 (F): CB 38.164 38.164 39.573 -1.409 RESID 70 (F): H 9.250 9.250 9.183 0.067 RESID 71 (Y): N 114.896 114.896 115.956 -1.060 RESID 71 (Y): HA 3.247 3.247 3.749 -0.502 RESID 71 (Y): CA 60.095 60.095 60.475 -0.380 RESID 71 (Y): CB 35.773 35.773 36.900 -1.127 RESID 71 (Y): H 8.315 8.315 8.475 -0.160 RESID 72 (T): N 115.281 115.281 117.175 -1.894 RESID 72 (T): HA 3.477 3.477 3.990 -0.513 RESID 72 (T): CA 65.532 65.532 65.961 -0.429 RESID 72 (T): CB 68.433 68.433 67.854 0.579 RESID 72 (T): H 5.906 5.906 6.998 -1.092 RESID 73 (W): N 123.677 123.677 123.362 0.315 RESID 73 (W): HA 3.905 3.905 4.346 -0.441 RESID 73 (W): CA 61.371 61.371 60.668 0.703 RESID 73 (W): CB 28.997 28.997 29.569 -0.572 RESID 73 (W): H 7.083 7.083 7.779 -0.696 RESID 74 (L): N 120.351 120.351 120.625 -0.274 RESID 74 (L): HA 3.217 3.217 3.717 -0.500 RESID 74 (L): CA 56.839 56.839 56.458 0.382 RESID 74 (L): CB 41.119 41.119 41.320 -0.201 RESID 74 (L): H 8.175 8.175 7.756 0.419 RESID 75 (Y): N 118.772 118.772 117.294 1.478 RESID 75 (Y): HA 3.886 3.886 4.251 -0.365 RESID 75 (Y): CA 58.091 58.091 59.260 -1.169 RESID 75 (Y): CB 36.073 36.073 37.289 -1.216 RESID 75 (Y): H 8.632 8.632 7.805 0.827 RESID 76 (R): N 118.716 118.716 117.786 0.930 RESID 76 (R): HA 3.811 3.811 4.096 -0.285 RESID 76 (R): CA 59.508 59.508 57.252 2.256 RESID 76 (R): CB 27.174 27.174 29.454 -2.280 RESID 76 (R): H 7.322 7.322 7.519 -0.197 RESID 77 (I): N 119.825 119.825 119.842 -0.017 RESID 77 (I): HA 3.410 3.410 3.730 -0.320 RESID 77 (I): CA 64.284 64.284 62.425 1.859 RESID 77 (I): CB 37.244 37.244 36.212 1.032 RESID 77 (I): H 6.962 6.962 7.425 -0.463 RESID 78 (A): N 125.399 125.399 123.196 2.203 RESID 78 (A): HA 3.606 3.606 4.052 -0.446 RESID 78 (A): CA 55.641 55.641 54.951 0.690 RESID 78 (A): CB 18.236 18.236 18.478 -0.242 RESID 78 (A): H 8.718 8.718 7.523 1.195 RESID 79 (V): N 117.922 117.922 117.206 0.716 RESID 79 (V): HA 3.068 3.068 3.422 -0.354 RESID 79 (V): CA 67.057 67.057 64.842 2.215 RESID 79 (V): CB 31.370 31.370 31.605 -0.235 RESID 79 (V): H 8.312 8.312 7.556 0.756 RESID 80 (N): N 117.896 117.896 117.665 0.231 RESID 80 (N): HA 4.170 4.170 4.494 -0.324 RESID 80 (N): CA 56.242 56.242 55.680 0.562 RESID 80 (N): CB 37.888 37.888 37.867 0.021 RESID 80 (N): H 7.845 7.845 7.720 0.125 RESID 81 (T): N 116.982 116.982 117.017 -0.035 RESID 81 (T): HA 3.769 3.769 4.554 -0.785 RESID 81 (T): CA 66.887 66.887 65.897 0.990 RESID 81 (T): CB 68.135 68.135 68.664 -0.529 RESID 81 (T): H 8.199 8.199 7.459 0.740 RESID 82 (A): N 124.705 124.705 124.051 0.654 RESID 82 (A): HA 3.800 3.800 4.036 -0.236 RESID 82 (A): CA 55.079 55.079 54.856 0.223 RESID 82 (A): CB 18.012 18.012 18.112 -0.100 RESID 82 (A): H 8.104 8.104 7.518 0.586 RESID 83 (K): N 115.777 115.777 116.994 -1.217 RESID 83 (K): HA 4.165 4.165 4.091 0.074 RESID 83 (K): CA 56.256 56.256 59.478 -3.223 RESID 83 (K): CB 31.906 31.906 32.554 -0.648 RESID 83 (K): H 8.257 8.257 7.649 0.608 RESID 84 (N): N 116.514 116.514 117.558 -1.044 RESID 84 (N): HA 4.494 4.494 4.555 -0.061 RESID 84 (N): CA 55.013 55.013 55.338 -0.325 RESID 84 (N): CB 38.672 38.672 38.806 -0.134 RESID 84 (N): H 7.770 7.770 7.806 -0.036 RESID 85 (Y): N 122.857 122.857 121.855 1.002 RESID 85 (Y): HA 4.154 4.154 4.327 -0.173 RESID 85 (Y): CA 61.126 61.126 61.624 -0.498 RESID 85 (Y): CB 38.175 38.175 39.003 -0.828 RESID 85 (Y): H 7.895 7.895 7.570 0.325 RESID 86 (L): N 119.289 119.289 117.372 1.917 RESID 86 (L): HA 4.014 4.014 4.095 -0.081 RESID 86 (L): CA 57.177 57.177 57.053 0.124 RESID 86 (L): CB 41.702 41.702 42.337 -0.636 RESID 86 (L): H 7.790 7.790 7.661 0.129 RESID 87 (V): N 118.882 118.882 118.669 0.213 RESID 87 (V): HA 3.789 3.789 3.768 0.021 RESID 87 (V): CA 64.856 64.856 64.588 0.268 RESID 87 (V): CB 31.934 31.934 31.864 0.070 RESID 87 (V): H 7.680 7.680 7.438 0.242 RESID 88 (A): N 123.754 123.754 120.757 2.997 RESID 88 (A): HA 4.085 4.085 4.140 -0.055 RESID 88 (A): CA 53.879 53.879 54.267 -0.388 RESID 88 (A): CB 18.287 18.287 18.601 -0.314 RESID 88 (A): H 7.972 7.972 7.407 0.565 RESID 89 (Q): N 116.479 116.479 114.648 1.831 RESID 89 (Q): HA 4.042 4.042 4.366 -0.324 RESID 89 (Q): CA 56.515 56.515 55.711 0.804 RESID 89 (Q): CB 29.054 29.054 30.056 -1.002 RESID 89 (Q): H 7.946 7.946 7.704 0.242 RESID 90 (G): N 107.603 107.603 106.034 1.569 RESID 90 (G): CA 45.563 45.563 45.108 0.454 RESID 90 (G): H 7.999 7.999 7.697 0.302 RESID 91 (R): N 119.511 119.511 118.104 1.407 RESID 91 (R): HA 4.278 4.278 4.632 -0.354 RESID 91 (R): CA 55.967 55.967 55.837 0.130 RESID 91 (R): CB 31.151 31.151 31.210 -0.059 RESID 91 (R): H 7.837 7.837 7.789 0.048 RESID 92 (R): N 120.571 120.571 116.902 3.669 RESID 92 (R): HA 4.229 4.229 4.360 -0.131 RESID 92 (R): CA 56.322 56.322 56.173 0.149 RESID 92 (R): CB 30.481 30.481 30.739 -0.258 RESID 92 (R): H 8.035 8.035 7.891 0.144 RESID 93 (L): N 122.014 122.014 117.866 4.148 RESID 93 (L): HA 4.219 4.219 4.323 -0.104 RESID 93 (L): CA 56.360 56.360 55.936 0.424 RESID 93 (L): CB 42.290 42.290 42.410 -0.120 RESID 93 (L): H 8.136 8.136 7.677 0.459 RESID 94 (E): N 120.835 120.835 120.872 -0.037 RESID 94 (E): HA 4.238 4.238 4.214 0.024 RESID 94 (E): CA 56.275 56.275 55.896 0.379 RESID 94 (E): CB 29.198 29.198 30.075 -0.877 RESID 94 (E): H 8.212 8.212 7.840 0.372 RESID 95 (L): N 122.207 122.207 121.427 0.780 RESID 95 (L): HA 4.289 4.289 4.421 -0.132 RESID 95 (L): CA 55.350 55.350 55.577 -0.227 RESID 95 (L): CB 42.072 42.072 41.756 0.316 RESID 95 (L): H 8.055 8.055 8.525 -0.470 RESID 96 (V): N 121.465 121.465 118.576 2.889 RESID 96 (V): HA 4.287 4.287 4.430 -0.143 RESID 96 (V): CA 55.222 55.222 59.634 -4.412 RESID 96 (V): CB 32.434 32.434 33.669 -1.235 RESID 96 (V): H 7.862 7.862 7.534 0.328 RESID 97 (P): HA 4.350 4.350 4.693 -0.343 RESID 97 (P): CA 63.059 63.059 62.642 0.417 RESID 97 (P): CB 31.840 31.840 32.291 -0.451 RESID 98 (R): N 121.912 121.912 119.288 2.624 RESID 98 (R): CA 59.001 59.001 55.333 3.668 RESID 98 (R): CB 33.200 33.200 32.421 0.779 RESID 98 (R): H 8.432 8.432 8.784 -0.352 RESID 99 (G): N 109.968 109.968 111.038 -1.070 RESID 99 (G): CA 47.700 47.700 45.070 2.630 RESID 99 (G): H 8.430 8.430 8.583 -0.153 RESID 100 (S): N 115.520 115.520 115.603 -0.083 RESID 100 (S): CA 60.831 60.831 57.621 3.210 RESID 100 (S): CB 66.378 66.378 65.478 0.900 RESID 100 (S): H 8.115 8.115 8.677 -0.562 RESID 101 (H): N 121.084 121.084 117.684 3.400 RESID 101 (H): CA 64.846 64.846 56.461 8.385 RESID 101 (H): CB 35.097 35.097 30.308 4.789 RESID 101 (H): H 8.090 8.090 8.473 -0.383 RESID 102 (H): N 123.773 123.773 118.046 5.727 RESID 102 (H): CA 58.566 58.566 56.103 2.462 RESID 102 (H): CB 32.746 32.746 29.898 2.848 RESID 102 (H): H 8.332 8.332 7.917 0.415 RESID 103 (H): N 120.819 120.819 116.810 4.009 RESID 103 (H): CA 58.566 58.566 55.373 3.193 RESID 103 (H): CB 32.746 32.746 30.375 2.371 RESID 103 (H): H 8.234 8.234 8.226 0.008 RESID 104 (H): N 125.271 125.271 118.038 7.233 RESID 104 (H): CA 59.771 59.771 55.563 4.208 RESID 104 (H): CB 32.682 32.682 31.478 1.204 RESID 104 (H): H 8.032 8.032 7.679 0.353 N HA C CA CB H RESID 5 (L): 1.534 -0.038 ----- -1.311 -0.546 0.058 RESID 6 (T): 0.646 -0.243 ----- 0.548 -0.950 -0.190 RESID 7 (D): -0.647 -0.106 ----- 0.301 -0.818 -0.017 RESID 8 (Q): -3.144 -0.261 ----- 0.809 -0.619 0.610 RESID 9 (V): 0.917 -0.221 ----- 1.658 -0.426 -0.090 RESID 10 (L): -1.432 -0.172 ----- -0.031 -0.376 -0.351 RESID 11 (V): 0.869 0.347 ----- -6.562 -0.023 1.238 RESID 12 (E): -1.015 -0.026 ----- 0.551 -0.482 0.349 RESID 13 (R): -2.291 -0.072 ----- 0.429 -2.848 -0.063 RESID 14 (V): 6.458 -0.457 ----- 1.547 -0.167 0.908 RESID 15 (Q): 1.006 -0.114 ----- 0.716 -0.597 1.017 RESID 16 (K): -0.666 0.029 ----- -0.124 -0.120 0.126 RESID 17 (G): -0.678 ----- ----- 0.462 ----- 0.340 RESID 18 (D): -1.798 -0.122 ----- -0.899 0.551 0.229 RESID 19 (Q): -0.261 0.034 ----- 0.072 -0.606 0.174 RESID 20 (K): 1.558 0.001 ----- -0.051 -0.383 0.042 RESID 21 (A): 0.741 -0.271 ----- 0.341 0.226 -0.318 RESID 22 (F): -2.609 -0.146 ----- 0.946 -1.542 -0.250 RESID 23 (N): -3.138 -0.077 ----- -0.347 -0.495 -0.144 RESID 24 (L): -0.855 -0.105 ----- 0.949 -0.531 -0.056 RESID 25 (L): -0.184 -0.283 ----- 0.177 -0.641 -0.160 RESID 26 (V): 4.279 -0.375 ----- 0.367 0.200 -0.340 RESID 27 (V): -1.913 -0.162 ----- 0.733 0.228 0.535 RESID 28 (R): -0.752 -0.141 ----- -0.227 0.821 -0.015 RESID 29 (Y): -3.226 0.004 ----- 1.765 2.734 0.355 RESID 30 (Q): 1.705 -0.252 ----- 1.638 -1.726 0.843 RESID 31 (H): 3.848 -0.062 ----- 0.467 -0.475 0.127 RESID 32 (K): 2.819 0.034 ----- -0.262 -0.151 -0.266 RESID 33 (V): 0.145 -0.285 ----- 0.711 -0.660 -0.016 RESID 34 (A): 1.701 -0.239 ----- 0.971 -0.398 0.704 RESID 35 (S): -0.754 -0.134 ----- 0.663 -0.485 0.415 RESID 36 (L): 4.636 -0.320 ----- 0.254 0.324 0.223 RESID 37 (V): -5.590 -0.341 ----- 1.028 -0.243 0.287 RESID 38 (S): 1.119 -0.116 ----- 1.020 0.392 0.585 RESID 39 (R): 0.320 -0.027 ----- -0.039 -0.762 -0.065 RESID 40 (Y): -2.089 -0.134 ----- 0.756 1.315 0.126 RESID 41 (V): -0.341 0.219 ----- -0.482 -0.648 -0.231 RESID 42 (P): ----- -0.339 ----- -0.153 -0.165 ----- RESID 43 (S): 2.276 -0.209 ----- 1.960 -4.602 0.204 RESID 44 (G): -1.393 ----- ----- 0.638 ----- 0.632 RESID 45 (D): -2.417 0.052 ----- 0.571 -0.151 -0.090 RESID 46 (V): -2.259 -0.694 ----- 1.512 -1.617 -0.451 RESID 47 (P): ----- -0.227 ----- 1.147 -0.644 ----- RESID 48 (D): -1.752 -0.094 ----- 1.082 -0.432 -0.040 RESID 49 (V): 2.571 -0.187 ----- 0.447 -1.058 0.497 RESID 50 (V): 0.350 -0.055 ----- 0.686 0.188 1.251 RESID 51 (Q): -3.140 0.166 ----- -0.063 -0.199 0.223 RESID 52 (E): -0.357 -0.002 ----- 0.121 -0.619 -0.066 RESID 53 (A): -0.364 -0.196 ----- 0.349 -1.512 1.016 RESID 54 (F): -3.551 -0.146 ----- 3.768 0.192 0.415 RESID 55 (I): 2.383 0.163 ----- -0.730 -0.407 -0.369 RESID 56 (K): 0.255 -0.256 ----- -0.026 -1.211 0.290 RESID 57 (A): -1.327 -0.148 ----- -0.354 -0.665 0.414 RESID 58 (Y): -1.973 -0.147 ----- 0.041 -0.475 0.350 RESID 59 (R): -2.157 -0.114 ----- -0.210 -0.134 0.381 RESID 60 (A): -0.501 0.329 ----- -1.487 -0.130 0.313 RESID 61 (L): 2.909 0.077 ----- 1.044 0.021 -0.547 RESID 62 (D): -0.966 -0.038 ----- 0.498 -0.990 0.648 RESID 63 (S): 0.186 -0.075 ----- 0.799 0.436 0.740 RESID 64 (F): 1.475 -0.016 ----- -1.238 -1.527 0.125 RESID 65 (R): 4.090 -0.038 ----- -0.655 -0.735 0.834 RESID 66 (G): -2.579 ----- ----- 1.034 ----- 0.045 RESID 67 (D): -1.373 -0.076 ----- -1.054 -1.325 0.216 RESID 68 (S): 0.636 -0.035 ----- -0.059 1.336 0.159 RESID 69 (A): -2.272 0.074 ----- 0.187 -1.068 0.033 RESID 70 (F): 1.145 -0.076 ----- 0.446 -1.409 0.067 RESID 71 (Y): -1.060 -0.502 ----- -0.380 -1.127 -0.160 RESID 72 (T): -1.894 -0.513 ----- -0.429 0.579 -1.092 RESID 73 (W): 0.315 -0.441 ----- 0.703 -0.572 -0.696 RESID 74 (L): -0.274 -0.500 ----- 0.382 -0.201 0.419 RESID 75 (Y): 1.478 -0.365 ----- -1.169 -1.216 0.827 RESID 76 (R): 0.930 -0.285 ----- 2.256 -2.280 -0.197 RESID 77 (I): -0.017 -0.320 ----- 1.859 1.032 -0.463 RESID 78 (A): 2.203 -0.446 ----- 0.690 -0.242 1.195 RESID 79 (V): 0.716 -0.354 ----- 2.215 -0.235 0.756 RESID 80 (N): 0.231 -0.324 ----- 0.562 0.021 0.125 RESID 81 (T): -0.035 -0.785 ----- 0.990 -0.529 0.740 RESID 82 (A): 0.654 -0.236 ----- 0.223 -0.100 0.586 RESID 83 (K): -1.217 0.074 ----- -3.223 -0.648 0.608 RESID 84 (N): -1.044 -0.061 ----- -0.325 -0.134 -0.036 RESID 85 (Y): 1.002 -0.173 ----- -0.498 -0.828 0.325 RESID 86 (L): 1.917 -0.081 ----- 0.124 -0.636 0.129 RESID 87 (V): 0.213 0.021 ----- 0.268 0.070 0.242 RESID 88 (A): 2.997 -0.055 ----- -0.388 -0.314 0.565 RESID 89 (Q): 1.831 -0.324 ----- 0.804 -1.002 0.242 RESID 90 (G): 1.569 ----- ----- 0.454 ----- 0.302 RESID 91 (R): 1.407 -0.354 ----- 0.130 -0.059 0.048 RESID 92 (R): 3.669 -0.131 ----- 0.149 -0.258 0.144 RESID 93 (L): 4.148 -0.104 ----- 0.424 -0.120 0.459 RESID 94 (E): -0.037 0.024 ----- 0.379 -0.877 0.372 RESID 95 (L): 0.780 -0.132 ----- -0.227 0.316 -0.470 RESID 96 (V): 2.889 -0.143 ----- -4.412 -1.235 0.328 RESID 97 (P): ----- -0.343 ----- 0.417 -0.451 ----- RESID 98 (R): 2.624 ----- ----- 3.668 0.779 -0.352 RESID 99 (G): -1.070 ----- ----- 2.630 ----- -0.153 RESID 100 (S): -0.083 ----- ----- 3.210 0.900 -0.562 RESID 101 (H): 3.400 ----- ----- 8.385 4.789 -0.383 RESID 102 (H): 5.727 ----- ----- 2.462 2.848 0.415 RESID 103 (H): 4.009 ----- ----- 3.193 2.371 0.008 RESID 104 (H): 7.233 ----- ----- 4.208 1.204 0.353 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 98 Average Difference: -0.386 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 98 Average Difference: 0.140 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.688 ppm Count: 101 Average Difference: -0.507 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 96 Average Difference: 0.306 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 98 Average Difference: -0.194 +/- 0.435 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 117.033 4.803 RESID 4 (Q): HA 4.292 4.292 4.092 0.200 RESID 4 (Q): CA 56.432 56.432 57.391 -0.959 RESID 4 (Q): CB 30.169 30.169 27.061 3.108 RESID 4 (Q): H 8.497 8.497 8.411 0.086 RESID 5 (L): N 124.114 124.114 118.512 5.602 RESID 5 (L): HA 4.534 4.534 4.836 -0.302 RESID 5 (L): CA 53.594 53.594 54.225 -0.631 RESID 5 (L): CB 41.733 41.733 45.273 -3.541 RESID 5 (L): H 8.542 8.542 7.495 1.047 RESID 6 (T): N 114.474 114.474 113.347 1.127 RESID 6 (T): HA 4.322 4.322 4.729 -0.407 RESID 6 (T): CA 60.949 60.949 60.772 0.177 RESID 6 (T): CB 70.373 70.373 71.778 -1.405 RESID 6 (T): H 7.954 7.954 8.084 -0.130 RESID 7 (D): N 120.521 120.521 121.357 -0.836 RESID 7 (D): HA 4.082 4.082 4.094 -0.012 RESID 7 (D): CA 57.440 57.440 57.270 0.170 RESID 7 (D): CB 39.539 39.539 40.364 -0.825 RESID 7 (D): H 8.937 8.937 8.964 -0.027 RESID 8 (Q): N 116.091 116.091 118.906 -2.815 RESID 8 (Q): HA 3.819 3.819 4.131 -0.312 RESID 8 (Q): CA 59.484 59.484 58.539 0.945 RESID 8 (Q): CB 27.807 27.807 28.146 -0.339 RESID 8 (Q): H 8.410 8.410 8.396 0.014 RESID 9 (V): N 120.140 120.140 119.459 0.681 RESID 9 (V): HA 3.706 3.706 4.133 -0.427 RESID 9 (V): CA 65.917 65.917 63.871 2.046 RESID 9 (V): CB 31.328 31.328 31.779 -0.451 RESID 9 (V): H 7.410 7.410 7.550 -0.140 RESID 10 (L): N 119.430 119.430 121.108 -1.678 RESID 10 (L): HA 3.891 3.891 4.068 -0.177 RESID 10 (L): CA 58.097 58.097 58.241 -0.144 RESID 10 (L): CB 41.140 41.140 41.627 -0.487 RESID 10 (L): H 7.752 7.752 8.067 -0.315 RESID 11 (V): N 119.067 119.067 118.143 0.924 RESID 11 (V): HA 3.832 3.832 3.511 0.321 RESID 11 (V): CA 59.388 59.388 65.921 -6.533 RESID 11 (V): CB 31.333 31.333 31.394 -0.061 RESID 11 (V): H 8.597 8.597 7.553 1.044 RESID 12 (E): N 118.911 118.911 120.110 -1.199 RESID 12 (E): HA 4.022 4.022 4.036 -0.014 RESID 12 (E): CA 59.513 59.513 59.078 0.436 RESID 12 (E): CB 28.959 28.959 29.464 -0.505 RESID 12 (E): H 7.849 7.849 7.501 0.348 RESID 13 (R): N 117.446 117.446 119.803 -2.357 RESID 13 (R): HA 4.003 4.003 4.112 -0.109 RESID 13 (R): CA 59.782 59.782 59.263 0.519 RESID 13 (R): CB 27.471 27.471 30.401 -2.930 RESID 13 (R): H 7.964 7.964 8.060 -0.096 RESID 14 (V): N 121.785 121.785 114.532 7.253 RESID 14 (V): HA 3.741 3.741 4.168 -0.427 RESID 14 (V): CA 66.155 66.155 64.766 1.389 RESID 14 (V): CB 31.357 31.357 31.925 -0.568 RESID 14 (V): H 8.408 8.408 7.328 1.080 RESID 15 (Q): N 120.193 120.193 117.470 2.723 RESID 15 (Q): HA 4.058 4.058 4.131 -0.073 RESID 15 (Q): CA 58.467 58.467 57.431 1.036 RESID 15 (Q): CB 28.006 28.006 28.517 -0.511 RESID 15 (Q): H 8.597 8.597 7.470 1.127 RESID 16 (K): N 117.100 117.100 117.693 -0.593 RESID 16 (K): HA 4.358 4.358 4.296 0.062 RESID 16 (K): CA 55.965 55.965 55.987 -0.022 RESID 16 (K): CB 32.208 32.208 31.973 0.235 RESID 16 (K): H 7.578 7.578 7.449 0.129 RESID 17 (G): N 107.064 107.064 107.277 -0.213 RESID 17 (G): CA 45.276 45.276 44.847 0.429 RESID 17 (G): H 7.908 7.908 7.497 0.411 RESID 18 (D): N 121.345 121.345 122.974 -1.629 RESID 18 (D): HA 4.738 4.738 4.892 -0.154 RESID 18 (D): CA 52.973 52.973 53.087 -0.114 RESID 18 (D): CB 40.799 40.799 40.081 0.718 RESID 18 (D): H 8.141 8.141 7.846 0.295 RESID 19 (Q): N 125.111 125.111 125.938 -0.827 RESID 19 (Q): HA 4.131 4.131 4.051 0.080 RESID 19 (Q): CA 58.628 58.628 58.515 0.113 RESID 19 (Q): CB 28.362 28.362 28.884 -0.522 RESID 19 (Q): H 8.442 8.442 8.095 0.347 RESID 20 (K): N 119.275 119.275 117.734 1.541 RESID 20 (K): HA 4.119 4.119 4.126 -0.007 RESID 20 (K): CA 58.550 58.550 58.643 -0.093 RESID 20 (K): CB 31.343 31.343 31.723 -0.380 RESID 20 (K): H 8.327 8.327 8.270 0.057 RESID 21 (A): N 121.620 121.620 120.887 0.733 RESID 21 (A): HA 3.993 3.993 4.263 -0.270 RESID 21 (A): CA 54.323 54.323 54.016 0.307 RESID 21 (A): CB 18.569 18.569 18.324 0.245 RESID 21 (A): H 7.494 7.494 7.880 -0.386 RESID 22 (F): N 117.609 117.609 120.269 -2.660 RESID 22 (F): HA 4.038 4.038 4.199 -0.161 RESID 22 (F): CA 61.597 61.597 60.731 0.866 RESID 22 (F): CB 38.194 38.194 39.703 -1.509 RESID 22 (F): H 7.762 7.762 7.995 -0.233 RESID 23 (N): N 115.810 115.810 118.915 -3.105 RESID 23 (N): HA 4.170 4.170 4.244 -0.074 RESID 23 (N): CA 56.208 56.208 56.557 -0.349 RESID 23 (N): CB 37.887 37.887 38.381 -0.494 RESID 23 (N): H 7.737 7.737 7.906 -0.169 RESID 24 (L): N 117.795 117.795 118.712 -0.917 RESID 24 (L): HA 4.010 4.010 4.098 -0.088 RESID 24 (L): CA 57.733 57.733 56.658 1.075 RESID 24 (L): CB 41.369 41.369 41.912 -0.543 RESID 24 (L): H 7.385 7.385 7.407 -0.022 RESID 25 (L): N 120.574 120.574 120.489 0.085 RESID 25 (L): HA 3.961 3.961 4.240 -0.279 RESID 25 (L): CA 57.770 57.770 57.565 0.205 RESID 25 (L): CB 41.646 41.646 42.244 -0.598 RESID 25 (L): H 7.115 7.115 7.258 -0.143 RESID 26 (V): N 119.626 119.626 115.436 4.190 RESID 26 (V): HA 2.843 2.843 3.291 -0.448 RESID 26 (V): CA 65.743 65.743 65.500 0.243 RESID 26 (V): CB 30.577 30.577 30.395 0.182 RESID 26 (V): H 7.513 7.513 7.879 -0.366 RESID 27 (V): N 117.230 117.230 119.083 -1.853 RESID 27 (V): HA 3.554 3.554 3.691 -0.137 RESID 27 (V): CA 65.759 65.759 65.004 0.755 RESID 27 (V): CB 31.638 31.638 31.398 0.240 RESID 27 (V): H 7.822 7.822 7.278 0.544 RESID 28 (R): N 118.438 118.438 119.217 -0.779 RESID 28 (R): HA 3.898 3.898 4.014 -0.116 RESID 28 (R): CA 58.939 58.939 59.037 -0.098 RESID 28 (R): CB 30.990 30.990 30.122 0.869 RESID 28 (R): H 7.547 7.547 7.478 0.069 RESID 29 (Y): N 112.829 112.829 115.768 -2.939 RESID 29 (Y): HA 4.844 4.844 4.786 0.058 RESID 29 (Y): CA 60.998 60.998 59.399 1.599 RESID 29 (Y): CB 40.847 40.847 38.328 2.519 RESID 29 (Y): H 7.791 7.791 7.418 0.373 RESID 30 (Q): N 123.084 123.084 121.393 1.691 RESID 30 (Q): HA 4.152 4.152 4.391 -0.239 RESID 30 (Q): CA 61.284 61.284 59.634 1.650 RESID 30 (Q): CB 26.877 26.877 28.585 -1.708 RESID 30 (Q): H 9.056 9.056 8.237 0.819 RESID 31 (H): N 122.297 122.297 118.417 3.880 RESID 31 (H): HA 4.476 4.476 4.511 -0.035 RESID 31 (H): CA 59.280 59.280 58.807 0.473 RESID 31 (H): CB 29.558 29.558 29.966 -0.408 RESID 31 (H): H 8.486 8.486 8.352 0.134 RESID 32 (K): N 122.300 122.300 119.129 3.171 RESID 32 (K): HA 4.081 4.081 4.031 0.050 RESID 32 (K): CA 58.919 58.919 59.378 -0.459 RESID 32 (K): CB 32.569 32.569 32.926 -0.357 RESID 32 (K): H 7.801 7.801 8.069 -0.268 RESID 33 (V): N 119.668 119.668 114.424 5.244 RESID 33 (V): HA 3.480 3.480 3.981 -0.501 RESID 33 (V): CA 66.912 66.912 64.913 1.999 RESID 33 (V): CB 31.020 31.020 31.773 -0.753 RESID 33 (V): H 8.773 8.773 8.710 0.063 RESID 34 (A): N 122.504 122.504 121.935 0.569 RESID 34 (A): HA 3.766 3.766 4.058 -0.292 RESID 34 (A): CA 55.657 55.657 54.571 1.086 RESID 34 (A): CB 17.538 17.538 18.131 -0.593 RESID 34 (A): H 8.489 8.489 7.802 0.687 RESID 35 (S): N 113.320 113.320 114.454 -1.134 RESID 35 (S): HA 4.071 4.071 4.251 -0.180 RESID 35 (S): CA 61.635 61.635 60.975 0.660 RESID 35 (S): CB 62.638 62.638 63.103 -0.465 RESID 35 (S): H 7.903 7.903 7.578 0.325 RESID 36 (L): N 122.623 122.623 118.170 4.453 RESID 36 (L): HA 4.080 4.080 4.473 -0.393 RESID 36 (L): CA 57.752 57.752 57.106 0.646 RESID 36 (L): CB 42.334 42.334 41.847 0.487 RESID 36 (L): H 7.518 7.518 7.367 0.151 RESID 37 (V): N 113.939 113.939 118.671 -4.732 RESID 37 (V): HA 3.751 3.751 4.238 -0.487 RESID 37 (V): CA 65.776 65.776 63.758 2.018 RESID 37 (V): CB 31.320 31.320 32.228 -0.908 RESID 37 (V): H 8.596 8.596 7.949 0.647 RESID 38 (S): N 116.049 116.049 114.685 1.364 RESID 38 (S): HA 4.265 4.265 4.363 -0.098 RESID 38 (S): CA 60.714 60.714 59.700 1.014 RESID 38 (S): CB 63.063 63.063 62.710 0.353 RESID 38 (S): H 8.179 8.179 7.577 0.602 RESID 39 (R): N 118.931 118.931 117.168 1.763 RESID 39 (R): HA 4.022 4.022 4.150 -0.128 RESID 39 (R): CA 57.401 57.401 57.180 0.221 RESID 39 (R): CB 29.566 29.566 29.711 -0.145 RESID 39 (R): H 7.292 7.292 7.660 -0.368 RESID 40 (Y): N 114.038 114.038 117.842 -3.804 RESID 40 (Y): HA 4.502 4.502 4.661 -0.159 RESID 40 (Y): CA 58.976 58.976 59.177 -0.201 RESID 40 (Y): CB 42.285 42.285 40.948 1.337 RESID 40 (Y): H 7.809 7.809 7.858 -0.049 RESID 41 (V): N 112.714 112.714 113.362 -0.648 RESID 41 (V): HA 4.907 4.907 4.712 0.195 RESID 41 (V): CA 57.713 57.713 58.057 -0.344 RESID 41 (V): CB 32.855 32.855 33.554 -0.699 RESID 41 (V): H 7.353 7.353 7.734 -0.381 RESID 42 (P): HA 4.421 4.421 4.744 -0.323 RESID 42 (P): CA 62.479 62.479 62.507 -0.028 RESID 42 (P): CB 32.542 32.542 32.765 -0.223 RESID 43 (S): N 116.960 116.960 114.336 2.624 RESID 43 (S): HA 4.021 4.021 4.203 -0.182 RESID 43 (S): CA 61.940 61.940 60.205 1.735 RESID 43 (S): CB 58.147 58.147 62.830 -4.683 RESID 43 (S): H 8.647 8.647 8.473 0.174 RESID 44 (G): N 107.725 107.725 108.522 -0.797 RESID 44 (G): CA 46.165 46.165 45.525 0.640 RESID 44 (G): H 8.839 8.839 8.050 0.789 RESID 45 (D): N 117.523 117.523 120.074 -2.551 RESID 45 (D): HA 4.881 4.881 4.714 0.167 RESID 45 (D): CA 54.731 54.731 54.088 0.643 RESID 45 (D): CB 42.329 42.329 41.779 0.550 RESID 45 (D): H 7.763 7.763 7.806 -0.043 RESID 46 (V): N 119.354 119.354 121.505 -2.151 RESID 46 (V): HA 3.251 3.251 3.892 -0.641 RESID 46 (V): CA 68.653 68.653 66.497 2.156 RESID 46 (V): CB 29.555 29.555 31.119 -1.564 RESID 46 (V): H 7.184 7.184 7.779 -0.595 RESID 47 (P): HA 4.134 4.134 4.333 -0.199 RESID 47 (P): CA 66.325 66.325 65.445 0.880 RESID 47 (P): CB 30.646 30.646 31.394 -0.748 RESID 48 (D): N 116.915 116.915 119.095 -2.180 RESID 48 (D): HA 4.406 4.406 4.500 -0.094 RESID 48 (D): CA 57.138 57.138 56.391 0.747 RESID 48 (D): CB 40.514 40.514 41.028 -0.514 RESID 48 (D): H 7.504 7.504 7.531 -0.027 RESID 49 (V): N 121.927 121.927 119.783 2.144 RESID 49 (V): HA 3.343 3.343 3.683 -0.340 RESID 49 (V): CA 66.090 66.090 66.066 0.024 RESID 49 (V): CB 30.616 30.616 31.643 -1.027 RESID 49 (V): H 7.759 7.759 7.608 0.151 RESID 50 (V): N 120.541 120.541 120.037 0.504 RESID 50 (V): HA 3.230 3.230 3.340 -0.110 RESID 50 (V): CA 67.236 67.236 66.388 0.848 RESID 50 (V): CB 31.468 31.468 31.476 -0.007 RESID 50 (V): H 8.706 8.706 7.418 1.288 RESID 51 (Q): N 116.338 116.338 119.528 -3.190 RESID 51 (Q): HA 4.228 4.228 4.097 0.131 RESID 51 (Q): CA 59.226 59.226 59.218 0.008 RESID 51 (Q): CB 28.364 28.364 28.594 -0.230 RESID 51 (Q): H 7.753 7.753 7.516 0.237 RESID 52 (E): N 119.610 119.610 119.994 -0.384 RESID 52 (E): HA 4.093 4.093 4.099 -0.006 RESID 52 (E): CA 59.077 59.077 59.001 0.076 RESID 52 (E): CB 28.924 28.924 29.563 -0.639 RESID 52 (E): H 7.980 7.980 8.080 -0.100 RESID 53 (A): N 121.821 121.821 121.412 0.409 RESID 53 (A): HA 3.914 3.914 4.120 -0.206 RESID 53 (A): CA 55.080 55.080 54.577 0.503 RESID 53 (A): CB 16.773 16.773 18.249 -1.476 RESID 53 (A): H 8.710 8.710 7.609 1.101 RESID 54 (F): N 114.149 114.149 117.611 -3.462 RESID 54 (F): HA 4.449 4.449 4.703 -0.254 RESID 54 (F): CA 63.361 63.361 59.324 4.037 RESID 54 (F): CB 38.747 38.747 38.908 -0.161 RESID 54 (F): H 8.039 8.039 7.472 0.567 RESID 55 (I): N 122.502 122.502 120.612 1.890 RESID 55 (I): HA 3.956 3.956 3.801 0.154 RESID 55 (I): CA 64.891 64.891 65.603 -0.712 RESID 55 (I): CB 37.487 37.487 37.937 -0.450 RESID 55 (I): H 8.213 8.213 8.383 -0.170 RESID 56 (K): N 120.433 120.433 120.174 0.259 RESID 56 (K): HA 3.879 3.879 4.146 -0.267 RESID 56 (K): CA 59.203 59.203 59.199 0.004 RESID 56 (K): CB 31.382 31.382 32.603 -1.221 RESID 56 (K): H 8.500 8.500 8.280 0.220 RESID 57 (A): N 121.318 121.318 122.532 -1.214 RESID 57 (A): HA 4.023 4.023 4.180 -0.157 RESID 57 (A): CA 54.768 54.768 55.126 -0.358 RESID 57 (A): CB 17.986 17.986 18.642 -0.656 RESID 57 (A): H 8.542 8.542 7.848 0.694 RESID 58 (Y): N 117.483 117.483 119.395 -1.912 RESID 58 (Y): HA 3.629 3.629 3.790 -0.161 RESID 58 (Y): CA 61.601 61.601 61.444 0.157 RESID 58 (Y): CB 37.707 37.707 38.160 -0.453 RESID 58 (Y): H 8.447 8.447 7.935 0.512 RESID 59 (R): N 116.176 116.176 118.477 -2.301 RESID 59 (R): HA 3.896 3.896 4.001 -0.105 RESID 59 (R): CA 58.265 58.265 58.492 -0.227 RESID 59 (R): CB 30.045 30.045 30.159 -0.114 RESID 59 (R): H 8.128 8.128 7.735 0.393 RESID 60 (A): N 119.750 119.750 120.218 -0.468 RESID 60 (A): HA 4.773 4.773 4.435 0.338 RESID 60 (A): CA 51.517 51.517 53.093 -1.576 RESID 60 (A): CB 19.135 19.135 19.230 -0.095 RESID 60 (A): H 7.881 7.881 7.553 0.328 RESID 61 (L): N 124.006 124.006 120.974 3.032 RESID 61 (L): HA 4.100 4.100 4.031 0.069 RESID 61 (L): CA 58.031 58.031 57.016 1.015 RESID 61 (L): CB 42.026 42.026 42.059 -0.033 RESID 61 (L): H 7.582 7.582 8.076 -0.494 RESID 62 (D): N 117.570 117.570 119.358 -1.788 RESID 62 (D): HA 4.326 4.326 4.425 -0.099 RESID 62 (D): CA 56.466 56.466 56.069 0.397 RESID 62 (D): CB 39.677 39.677 40.661 -0.984 RESID 62 (D): H 8.503 8.503 8.094 0.409 RESID 63 (S): N 112.949 112.949 114.350 -1.401 RESID 63 (S): HA 4.451 4.451 4.479 -0.028 RESID 63 (S): CA 58.356 58.356 57.290 1.066 RESID 63 (S): CB 64.568 64.568 64.510 0.058 RESID 63 (S): H 8.295 8.295 7.472 0.823 RESID 64 (F): N 124.863 124.863 123.842 1.021 RESID 64 (F): HA 4.171 4.171 4.242 -0.071 RESID 64 (F): CA 57.702 57.702 59.160 -1.458 RESID 64 (F): CB 37.881 37.881 39.508 -1.627 RESID 64 (F): H 7.564 7.564 7.507 0.057 RESID 65 (R): N 127.111 127.111 122.678 4.433 RESID 65 (R): HA 4.195 4.195 4.298 -0.103 RESID 65 (R): CA 54.515 54.515 55.491 -0.976 RESID 65 (R): CB 30.465 30.465 31.262 -0.797 RESID 65 (R): H 8.242 8.242 7.611 0.631 RESID 66 (G): N 104.341 104.341 108.194 -3.853 RESID 66 (G): CA 46.157 46.157 45.184 0.973 RESID 66 (G): H 5.936 5.936 6.037 -0.101 RESID 67 (D): N 117.451 117.451 117.652 -0.201 RESID 67 (D): HA 4.370 4.370 4.506 -0.136 RESID 67 (D): CA 53.900 53.900 54.311 -0.411 RESID 67 (D): CB 39.634 39.634 40.887 -1.253 RESID 67 (D): H 8.128 8.128 7.976 0.152 RESID 68 (S): N 112.731 112.731 112.699 0.032 RESID 68 (S): HA 4.545 4.545 4.542 0.003 RESID 68 (S): CA 56.581 56.581 56.712 -0.131 RESID 68 (S): CB 66.045 66.045 64.346 1.699 RESID 68 (S): H 7.584 7.584 7.387 0.197 RESID 69 (A): N 122.244 122.244 124.374 -2.130 RESID 69 (A): HA 4.420 4.420 4.321 0.099 RESID 69 (A): CA 52.389 52.389 52.128 0.261 RESID 69 (A): CB 18.257 18.257 19.303 -1.046 RESID 69 (A): H 8.469 8.469 8.400 0.069 RESID 70 (F): N 125.361 125.361 123.817 1.544 RESID 70 (F): HA 3.899 3.899 3.964 -0.065 RESID 70 (F): CA 61.855 61.855 61.306 0.549 RESID 70 (F): CB 38.164 38.164 39.597 -1.433 RESID 70 (F): H 9.250 9.250 9.202 0.048 RESID 71 (Y): N 114.896 114.896 115.692 -0.796 RESID 71 (Y): HA 3.247 3.247 3.678 -0.431 RESID 71 (Y): CA 60.095 60.095 60.465 -0.370 RESID 71 (Y): CB 35.773 35.773 36.550 -0.777 RESID 71 (Y): H 8.315 8.315 8.399 -0.084 RESID 72 (T): N 115.281 115.281 116.813 -1.532 RESID 72 (T): HA 3.477 3.477 3.751 -0.274 RESID 72 (T): CA 65.532 65.532 65.201 0.331 RESID 72 (T): CB 68.433 68.433 68.038 0.395 RESID 72 (T): H 5.906 5.906 6.789 -0.883 RESID 73 (W): N 123.677 123.677 122.722 0.955 RESID 73 (W): HA 3.905 3.905 4.349 -0.444 RESID 73 (W): CA 61.371 61.371 60.538 0.833 RESID 73 (W): CB 28.997 28.997 29.686 -0.689 RESID 73 (W): H 7.083 7.083 7.520 -0.437 RESID 74 (L): N 120.351 120.351 121.096 -0.745 RESID 74 (L): HA 3.217 3.217 3.823 -0.606 RESID 74 (L): CA 56.839 56.839 56.170 0.669 RESID 74 (L): CB 41.119 41.119 41.419 -0.300 RESID 74 (L): H 8.175 8.175 7.588 0.587 RESID 75 (Y): N 118.772 118.772 117.647 1.125 RESID 75 (Y): HA 3.886 3.886 4.113 -0.227 RESID 75 (Y): CA 58.091 58.091 59.206 -1.115 RESID 75 (Y): CB 36.073 36.073 37.513 -1.440 RESID 75 (Y): H 8.632 8.632 8.148 0.484 RESID 76 (R): N 118.716 118.716 117.518 1.198 RESID 76 (R): HA 3.811 3.811 4.096 -0.285 RESID 76 (R): CA 59.508 59.508 58.690 0.818 RESID 76 (R): CB 27.174 27.174 29.586 -2.412 RESID 76 (R): H 7.322 7.322 7.427 -0.105 RESID 77 (I): N 119.825 119.825 120.734 -0.909 RESID 77 (I): HA 3.410 3.410 3.685 -0.275 RESID 77 (I): CA 64.284 64.284 62.129 2.155 RESID 77 (I): CB 37.244 37.244 36.292 0.952 RESID 77 (I): H 6.962 6.962 7.319 -0.357 RESID 78 (A): N 125.399 125.399 122.728 2.671 RESID 78 (A): HA 3.606 3.606 4.049 -0.443 RESID 78 (A): CA 55.641 55.641 54.769 0.872 RESID 78 (A): CB 18.236 18.236 18.546 -0.309 RESID 78 (A): H 8.718 8.718 7.468 1.250 RESID 79 (V): N 117.922 117.922 117.165 0.757 RESID 79 (V): HA 3.068 3.068 3.446 -0.378 RESID 79 (V): CA 67.057 67.057 64.553 2.504 RESID 79 (V): CB 31.370 31.370 31.858 -0.488 RESID 79 (V): H 8.312 8.312 7.497 0.815 RESID 80 (N): N 117.896 117.896 118.407 -0.511 RESID 80 (N): HA 4.170 4.170 4.530 -0.360 RESID 80 (N): CA 56.242 56.242 55.803 0.439 RESID 80 (N): CB 37.888 37.888 37.871 0.017 RESID 80 (N): H 7.845 7.845 7.851 -0.006 RESID 81 (T): N 116.982 116.982 116.887 0.095 RESID 81 (T): HA 3.769 3.769 4.140 -0.371 RESID 81 (T): CA 66.887 66.887 66.189 0.698 RESID 81 (T): CB 68.135 68.135 68.512 -0.377 RESID 81 (T): H 8.199 8.199 7.454 0.745 RESID 82 (A): N 124.705 124.705 124.262 0.443 RESID 82 (A): HA 3.800 3.800 4.100 -0.300 RESID 82 (A): CA 55.079 55.079 54.834 0.245 RESID 82 (A): CB 18.012 18.012 18.258 -0.246 RESID 82 (A): H 8.104 8.104 7.514 0.590 RESID 83 (K): N 115.777 115.777 116.623 -0.846 RESID 83 (K): HA 4.165 4.165 4.059 0.106 RESID 83 (K): CA 56.256 56.256 59.267 -3.011 RESID 83 (K): CB 31.906 31.906 32.430 -0.524 RESID 83 (K): H 8.257 8.257 7.727 0.530 RESID 84 (N): N 116.514 116.514 118.029 -1.515 RESID 84 (N): HA 4.494 4.494 4.516 -0.022 RESID 84 (N): CA 55.013 55.013 55.524 -0.511 RESID 84 (N): CB 38.672 38.672 38.761 -0.089 RESID 84 (N): H 7.770 7.770 7.667 0.103 RESID 85 (Y): N 122.857 122.857 120.680 2.177 RESID 85 (Y): HA 4.154 4.154 4.268 -0.114 RESID 85 (Y): CA 61.126 61.126 61.602 -0.476 RESID 85 (Y): CB 38.175 38.175 38.991 -0.816 RESID 85 (Y): H 7.895 7.895 7.947 -0.052 RESID 86 (L): N 119.289 119.289 117.528 1.761 RESID 86 (L): HA 4.014 4.014 4.110 -0.096 RESID 86 (L): CA 57.177 57.177 57.147 0.030 RESID 86 (L): CB 41.702 41.702 42.177 -0.475 RESID 86 (L): H 7.790 7.790 7.767 0.023 RESID 87 (V): N 118.882 118.882 113.547 5.335 RESID 87 (V): HA 3.789 3.789 4.003 -0.214 RESID 87 (V): CA 64.856 64.856 64.464 0.392 RESID 87 (V): CB 31.934 31.934 31.441 0.493 RESID 87 (V): H 7.680 7.680 7.339 0.341 RESID 88 (A): N 123.754 123.754 122.752 1.002 RESID 88 (A): HA 4.085 4.085 4.137 -0.052 RESID 88 (A): CA 53.879 53.879 54.784 -0.905 RESID 88 (A): CB 18.287 18.287 18.473 -0.186 RESID 88 (A): H 7.972 7.972 7.584 0.388 RESID 89 (Q): N 116.479 116.479 115.884 0.595 RESID 89 (Q): HA 4.042 4.042 4.412 -0.370 RESID 89 (Q): CA 56.515 56.515 56.461 0.054 RESID 89 (Q): CB 29.054 29.054 29.055 -0.001 RESID 89 (Q): H 7.946 7.946 7.748 0.198 RESID 90 (G): N 107.603 107.603 108.584 -0.981 RESID 90 (G): CA 45.563 45.563 45.970 -0.407 RESID 90 (G): H 7.999 7.999 7.756 0.243 RESID 91 (R): N 119.511 119.511 118.559 0.952 RESID 91 (R): HA 4.278 4.278 4.373 -0.095 RESID 91 (R): CA 55.967 55.967 55.986 -0.019 RESID 91 (R): CB 31.151 31.151 30.135 1.016 RESID 91 (R): H 7.837 7.837 7.443 0.394 RESID 92 (R): N 120.571 120.571 119.101 1.470 RESID 92 (R): HA 4.229 4.229 4.414 -0.185 RESID 92 (R): CA 56.322 56.322 56.028 0.294 RESID 92 (R): CB 30.481 30.481 31.333 -0.852 RESID 92 (R): H 8.035 8.035 7.415 0.620 RESID 93 (L): N 122.014 122.014 114.274 7.740 RESID 93 (L): HA 4.219 4.219 4.916 -0.697 RESID 93 (L): CA 56.360 56.360 54.999 1.361 RESID 93 (L): CB 42.290 42.290 41.872 0.418 RESID 93 (L): H 8.136 8.136 7.303 0.833 RESID 94 (E): N 120.835 120.835 119.920 0.915 RESID 94 (E): HA 4.238 4.238 4.123 0.115 RESID 94 (E): CA 56.275 56.275 58.599 -2.324 RESID 94 (E): CB 29.198 29.198 29.859 -0.661 RESID 94 (E): H 8.212 8.212 8.508 -0.296 RESID 95 (L): N 122.207 122.207 115.906 6.301 RESID 95 (L): HA 4.289 4.289 4.376 -0.087 RESID 95 (L): CA 55.350 55.350 55.149 0.201 RESID 95 (L): CB 42.072 42.072 43.726 -1.654 RESID 95 (L): H 8.055 8.055 7.818 0.237 RESID 96 (V): N 121.465 121.465 112.487 8.978 RESID 96 (V): HA 4.287 4.287 4.589 -0.302 RESID 96 (V): CA 55.222 55.222 58.558 -3.336 RESID 96 (V): CB 32.434 32.434 34.021 -1.587 RESID 96 (V): H 7.862 7.862 7.433 0.429 RESID 97 (P): HA 4.350 4.350 4.581 -0.231 RESID 97 (P): CA 63.059 63.059 64.425 -1.366 RESID 97 (P): CB 31.840 31.840 31.360 0.480 RESID 98 (R): N 121.912 121.912 115.241 6.671 RESID 98 (R): CA 59.001 59.001 55.152 3.849 RESID 98 (R): CB 33.200 33.200 31.078 2.122 RESID 98 (R): H 8.432 8.432 7.504 0.928 RESID 99 (G): N 109.968 109.968 110.879 -0.911 RESID 99 (G): CA 47.700 47.700 45.282 2.418 RESID 99 (G): H 8.430 8.430 7.878 0.552 RESID 100 (S): N 115.520 115.520 113.663 1.857 RESID 100 (S): CA 60.831 60.831 59.042 1.789 RESID 100 (S): CB 66.378 66.378 62.280 4.098 RESID 100 (S): H 8.115 8.115 8.513 -0.398 RESID 101 (H): N 121.084 121.084 118.137 2.947 RESID 101 (H): CA 64.846 64.846 54.913 9.933 RESID 101 (H): CB 35.097 35.097 32.655 2.442 RESID 101 (H): H 8.090 8.090 7.777 0.313 RESID 102 (H): N 123.773 123.773 117.876 5.897 RESID 102 (H): CA 58.566 58.566 54.886 3.679 RESID 102 (H): CB 32.746 32.746 32.693 0.053 RESID 102 (H): H 8.332 8.332 7.791 0.541 RESID 103 (H): N 120.819 120.819 120.798 0.021 RESID 103 (H): CA 58.566 58.566 57.276 1.290 RESID 103 (H): CB 32.746 32.746 30.259 2.487 RESID 103 (H): H 8.234 8.234 8.764 -0.530 RESID 104 (H): N 125.271 125.271 116.618 8.653 RESID 104 (H): CA 59.771 59.771 55.375 4.396 RESID 104 (H): CB 32.682 32.682 30.521 2.161 RESID 104 (H): H 8.032 8.032 7.888 0.144 N HA C CA CB H RESID 5 (L): 5.602 -0.302 ----- -0.631 -3.541 1.047 RESID 6 (T): 1.127 -0.407 ----- 0.177 -1.405 -0.130 RESID 7 (D): -0.836 -0.012 ----- 0.170 -0.825 -0.027 RESID 8 (Q): -2.815 -0.312 ----- 0.945 -0.339 0.014 RESID 9 (V): 0.681 -0.427 ----- 2.046 -0.451 -0.140 RESID 10 (L): -1.678 -0.177 ----- -0.144 -0.487 -0.315 RESID 11 (V): 0.924 0.321 ----- -6.533 -0.061 1.044 RESID 12 (E): -1.199 -0.014 ----- 0.436 -0.505 0.348 RESID 13 (R): -2.357 -0.109 ----- 0.519 -2.930 -0.096 RESID 14 (V): 7.253 -0.427 ----- 1.389 -0.568 1.080 RESID 15 (Q): 2.723 -0.073 ----- 1.036 -0.511 1.127 RESID 16 (K): -0.593 0.062 ----- -0.022 0.235 0.129 RESID 17 (G): -0.213 ----- ----- 0.429 ----- 0.411 RESID 18 (D): -1.629 -0.154 ----- -0.114 0.718 0.295 RESID 19 (Q): -0.827 0.080 ----- 0.113 -0.522 0.347 RESID 20 (K): 1.541 -0.007 ----- -0.093 -0.380 0.057 RESID 21 (A): 0.733 -0.270 ----- 0.307 0.245 -0.386 RESID 22 (F): -2.660 -0.161 ----- 0.866 -1.509 -0.233 RESID 23 (N): -3.105 -0.074 ----- -0.349 -0.494 -0.169 RESID 24 (L): -0.917 -0.088 ----- 1.075 -0.543 -0.022 RESID 25 (L): 0.085 -0.279 ----- 0.205 -0.598 -0.143 RESID 26 (V): 4.190 -0.448 ----- 0.243 0.182 -0.366 RESID 27 (V): -1.853 -0.137 ----- 0.755 0.240 0.544 RESID 28 (R): -0.779 -0.116 ----- -0.098 0.869 0.069 RESID 29 (Y): -2.939 0.058 ----- 1.599 2.519 0.373 RESID 30 (Q): 1.691 -0.239 ----- 1.650 -1.708 0.819 RESID 31 (H): 3.880 -0.035 ----- 0.473 -0.408 0.134 RESID 32 (K): 3.171 0.050 ----- -0.459 -0.357 -0.268 RESID 33 (V): 5.244 -0.501 ----- 1.999 -0.753 0.063 RESID 34 (A): 0.569 -0.292 ----- 1.086 -0.593 0.687 RESID 35 (S): -1.134 -0.180 ----- 0.660 -0.465 0.325 RESID 36 (L): 4.453 -0.393 ----- 0.646 0.487 0.151 RESID 37 (V): -4.732 -0.487 ----- 2.018 -0.908 0.647 RESID 38 (S): 1.364 -0.098 ----- 1.014 0.353 0.602 RESID 39 (R): 1.763 -0.128 ----- 0.221 -0.145 -0.368 RESID 40 (Y): -3.804 -0.159 ----- -0.201 1.337 -0.049 RESID 41 (V): -0.648 0.195 ----- -0.344 -0.699 -0.381 RESID 42 (P): ----- -0.323 ----- -0.028 -0.223 ----- RESID 43 (S): 2.624 -0.182 ----- 1.735 -4.683 0.174 RESID 44 (G): -0.797 ----- ----- 0.640 ----- 0.789 RESID 45 (D): -2.551 0.167 ----- 0.643 0.550 -0.043 RESID 46 (V): -2.151 -0.641 ----- 2.156 -1.564 -0.595 RESID 47 (P): ----- -0.199 ----- 0.880 -0.748 ----- RESID 48 (D): -2.180 -0.094 ----- 0.747 -0.514 -0.027 RESID 49 (V): 2.144 -0.340 ----- 0.024 -1.027 0.151 RESID 50 (V): 0.504 -0.110 ----- 0.848 -0.007 1.288 RESID 51 (Q): -3.190 0.131 ----- 0.008 -0.230 0.237 RESID 52 (E): -0.384 -0.006 ----- 0.076 -0.639 -0.100 RESID 53 (A): 0.409 -0.206 ----- 0.503 -1.476 1.101 RESID 54 (F): -3.462 -0.254 ----- 4.037 -0.161 0.567 RESID 55 (I): 1.890 0.154 ----- -0.712 -0.450 -0.170 RESID 56 (K): 0.259 -0.267 ----- 0.004 -1.221 0.220 RESID 57 (A): -1.214 -0.157 ----- -0.358 -0.656 0.694 RESID 58 (Y): -1.912 -0.161 ----- 0.157 -0.453 0.512 RESID 59 (R): -2.301 -0.105 ----- -0.227 -0.114 0.393 RESID 60 (A): -0.468 0.338 ----- -1.576 -0.095 0.328 RESID 61 (L): 3.032 0.069 ----- 1.015 -0.033 -0.494 RESID 62 (D): -1.788 -0.099 ----- 0.397 -0.984 0.409 RESID 63 (S): -1.401 -0.028 ----- 1.066 0.058 0.823 RESID 64 (F): 1.021 -0.071 ----- -1.458 -1.627 0.057 RESID 65 (R): 4.433 -0.103 ----- -0.976 -0.797 0.631 RESID 66 (G): -3.853 ----- ----- 0.973 ----- -0.101 RESID 67 (D): -0.201 -0.136 ----- -0.411 -1.253 0.152 RESID 68 (S): 0.032 0.003 ----- -0.131 1.699 0.197 RESID 69 (A): -2.130 0.099 ----- 0.261 -1.046 0.069 RESID 70 (F): 1.544 -0.065 ----- 0.549 -1.433 0.048 RESID 71 (Y): -0.796 -0.431 ----- -0.370 -0.777 -0.084 RESID 72 (T): -1.532 -0.274 ----- 0.331 0.395 -0.883 RESID 73 (W): 0.955 -0.444 ----- 0.833 -0.689 -0.437 RESID 74 (L): -0.745 -0.606 ----- 0.669 -0.300 0.587 RESID 75 (Y): 1.125 -0.227 ----- -1.115 -1.440 0.484 RESID 76 (R): 1.198 -0.285 ----- 0.818 -2.412 -0.105 RESID 77 (I): -0.909 -0.275 ----- 2.155 0.952 -0.357 RESID 78 (A): 2.671 -0.443 ----- 0.872 -0.309 1.250 RESID 79 (V): 0.757 -0.378 ----- 2.504 -0.488 0.815 RESID 80 (N): -0.511 -0.360 ----- 0.439 0.017 -0.006 RESID 81 (T): 0.095 -0.371 ----- 0.698 -0.377 0.745 RESID 82 (A): 0.443 -0.300 ----- 0.245 -0.246 0.590 RESID 83 (K): -0.846 0.106 ----- -3.011 -0.524 0.530 RESID 84 (N): -1.515 -0.022 ----- -0.511 -0.089 0.103 RESID 85 (Y): 2.177 -0.114 ----- -0.476 -0.816 -0.052 RESID 86 (L): 1.761 -0.096 ----- 0.030 -0.475 0.023 RESID 87 (V): 5.335 -0.214 ----- 0.392 0.493 0.341 RESID 88 (A): 1.002 -0.052 ----- -0.905 -0.186 0.388 RESID 89 (Q): 0.595 -0.370 ----- 0.054 -0.001 0.198 RESID 90 (G): -0.981 ----- ----- -0.407 ----- 0.243 RESID 91 (R): 0.952 -0.095 ----- -0.019 1.016 0.394 RESID 92 (R): 1.470 -0.185 ----- 0.294 -0.852 0.620 RESID 93 (L): 7.740 -0.697 ----- 1.361 0.418 0.833 RESID 94 (E): 0.915 0.115 ----- -2.324 -0.661 -0.296 RESID 95 (L): 6.301 -0.087 ----- 0.201 -1.654 0.237 RESID 96 (V): 8.978 -0.302 ----- -3.336 -1.587 0.429 RESID 97 (P): ----- -0.231 ----- -1.366 0.480 ----- RESID 98 (R): 6.671 ----- ----- 3.849 2.122 0.928 RESID 99 (G): -0.911 ----- ----- 2.418 ----- 0.552 RESID 100 (S): 1.857 ----- ----- 1.789 4.098 -0.398 RESID 101 (H): 2.947 ----- ----- 9.933 2.442 0.313 RESID 102 (H): 5.897 ----- ----- 3.679 0.053 0.541 RESID 103 (H): 0.021 ----- ----- 1.290 2.487 -0.530 RESID 104 (H): 8.653 ----- ----- 4.396 2.161 0.144 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 98 Average Difference: -0.681 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 98 Average Difference: 0.139 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.762 ppm Count: 101 Average Difference: -0.479 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 96 Average Difference: 0.284 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 98 Average Difference: -0.232 +/- 0.446 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 120.188 1.648 RESID 4 (Q): HA 4.292 4.292 4.709 -0.417 RESID 4 (Q): CA 56.432 56.432 54.650 1.782 RESID 4 (Q): CB 30.169 30.169 30.803 -0.634 RESID 4 (Q): H 8.497 8.497 8.637 -0.140 RESID 5 (L): N 124.114 124.114 121.325 2.789 RESID 5 (L): HA 4.534 4.534 4.246 0.288 RESID 5 (L): CA 53.594 53.594 55.887 -2.293 RESID 5 (L): CB 41.733 41.733 41.747 -0.014 RESID 5 (L): H 8.542 8.542 8.411 0.131 RESID 6 (T): N 114.474 114.474 115.700 -1.226 RESID 6 (T): HA 4.322 4.322 4.630 -0.308 RESID 6 (T): CA 60.949 60.949 60.712 0.237 RESID 6 (T): CB 70.373 70.373 71.222 -0.849 RESID 6 (T): H 7.954 7.954 7.938 0.016 RESID 7 (D): N 120.521 120.521 121.404 -0.883 RESID 7 (D): HA 4.082 4.082 4.089 -0.007 RESID 7 (D): CA 57.440 57.440 57.233 0.207 RESID 7 (D): CB 39.539 39.539 40.425 -0.886 RESID 7 (D): H 8.937 8.937 8.910 0.027 RESID 8 (Q): N 116.091 116.091 119.053 -2.962 RESID 8 (Q): HA 3.819 3.819 4.107 -0.288 RESID 8 (Q): CA 59.484 59.484 58.839 0.645 RESID 8 (Q): CB 27.807 27.807 28.353 -0.546 RESID 8 (Q): H 8.410 8.410 8.385 0.025 RESID 9 (V): N 120.140 120.140 119.493 0.647 RESID 9 (V): HA 3.706 3.706 4.147 -0.441 RESID 9 (V): CA 65.917 65.917 63.684 2.233 RESID 9 (V): CB 31.328 31.328 31.793 -0.465 RESID 9 (V): H 7.410 7.410 7.562 -0.152 RESID 10 (L): N 119.430 119.430 121.032 -1.602 RESID 10 (L): HA 3.891 3.891 4.075 -0.184 RESID 10 (L): CA 58.097 58.097 58.334 -0.237 RESID 10 (L): CB 41.140 41.140 41.433 -0.293 RESID 10 (L): H 7.752 7.752 8.234 -0.482 RESID 11 (V): N 119.067 119.067 118.039 1.028 RESID 11 (V): HA 3.832 3.832 3.567 0.265 RESID 11 (V): CA 59.388 59.388 65.918 -6.530 RESID 11 (V): CB 31.333 31.333 31.430 -0.097 RESID 11 (V): H 8.597 8.597 7.432 1.165 RESID 12 (E): N 118.911 118.911 119.521 -0.610 RESID 12 (E): HA 4.022 4.022 4.077 -0.055 RESID 12 (E): CA 59.513 59.513 59.151 0.362 RESID 12 (E): CB 28.959 28.959 29.622 -0.663 RESID 12 (E): H 7.849 7.849 7.504 0.345 RESID 13 (R): N 117.446 117.446 118.440 -0.994 RESID 13 (R): HA 4.003 4.003 4.249 -0.246 RESID 13 (R): CA 59.782 59.782 59.073 0.709 RESID 13 (R): CB 27.471 27.471 30.186 -2.715 RESID 13 (R): H 7.964 7.964 7.904 0.060 RESID 14 (V): N 121.785 121.785 116.889 4.896 RESID 14 (V): HA 3.741 3.741 4.113 -0.372 RESID 14 (V): CA 66.155 66.155 64.288 1.867 RESID 14 (V): CB 31.357 31.357 31.359 -0.002 RESID 14 (V): H 8.408 8.408 7.471 0.937 RESID 15 (Q): N 120.193 120.193 118.299 1.894 RESID 15 (Q): HA 4.058 4.058 4.099 -0.041 RESID 15 (Q): CA 58.467 58.467 57.849 0.618 RESID 15 (Q): CB 28.006 28.006 28.709 -0.703 RESID 15 (Q): H 8.597 8.597 7.461 1.136 RESID 16 (K): N 117.100 117.100 117.070 0.030 RESID 16 (K): HA 4.358 4.358 4.318 0.040 RESID 16 (K): CA 55.965 55.965 56.546 -0.581 RESID 16 (K): CB 32.208 32.208 33.150 -0.942 RESID 16 (K): H 7.578 7.578 7.627 -0.049 RESID 17 (G): N 107.064 107.064 107.496 -0.432 RESID 17 (G): CA 45.276 45.276 44.759 0.517 RESID 17 (G): H 7.908 7.908 7.712 0.196 RESID 18 (D): N 121.345 121.345 123.625 -2.280 RESID 18 (D): HA 4.738 4.738 4.865 -0.127 RESID 18 (D): CA 52.973 52.973 53.136 -0.164 RESID 18 (D): CB 40.799 40.799 39.572 1.227 RESID 18 (D): H 8.141 8.141 8.444 -0.303 RESID 19 (Q): N 125.111 125.111 125.829 -0.718 RESID 19 (Q): HA 4.131 4.131 4.067 0.064 RESID 19 (Q): CA 58.628 58.628 58.550 0.078 RESID 19 (Q): CB 28.362 28.362 28.913 -0.551 RESID 19 (Q): H 8.442 8.442 8.011 0.431 RESID 20 (K): N 119.275 119.275 117.600 1.675 RESID 20 (K): HA 4.119 4.119 4.125 -0.006 RESID 20 (K): CA 58.550 58.550 58.618 -0.068 RESID 20 (K): CB 31.343 31.343 31.749 -0.406 RESID 20 (K): H 8.327 8.327 8.396 -0.069 RESID 21 (A): N 121.620 121.620 120.776 0.844 RESID 21 (A): HA 3.993 3.993 4.281 -0.288 RESID 21 (A): CA 54.323 54.323 53.909 0.414 RESID 21 (A): CB 18.569 18.569 18.379 0.190 RESID 21 (A): H 7.494 7.494 7.845 -0.351 RESID 22 (F): N 117.609 117.609 120.161 -2.552 RESID 22 (F): HA 4.038 4.038 4.176 -0.138 RESID 22 (F): CA 61.597 61.597 60.715 0.882 RESID 22 (F): CB 38.194 38.194 39.714 -1.520 RESID 22 (F): H 7.762 7.762 7.860 -0.098 RESID 23 (N): N 115.810 115.810 118.929 -3.119 RESID 23 (N): HA 4.170 4.170 4.246 -0.076 RESID 23 (N): CA 56.208 56.208 56.541 -0.333 RESID 23 (N): CB 37.887 37.887 38.393 -0.506 RESID 23 (N): H 7.737 7.737 7.870 -0.133 RESID 24 (L): N 117.795 117.795 118.712 -0.917 RESID 24 (L): HA 4.010 4.010 4.084 -0.074 RESID 24 (L): CA 57.733 57.733 56.694 1.039 RESID 24 (L): CB 41.369 41.369 41.907 -0.538 RESID 24 (L): H 7.385 7.385 7.395 -0.010 RESID 25 (L): N 120.574 120.574 120.126 0.448 RESID 25 (L): HA 3.961 3.961 4.240 -0.279 RESID 25 (L): CA 57.770 57.770 57.556 0.214 RESID 25 (L): CB 41.646 41.646 42.270 -0.624 RESID 25 (L): H 7.115 7.115 7.193 -0.078 RESID 26 (V): N 119.626 119.626 116.083 3.543 RESID 26 (V): HA 2.843 2.843 3.309 -0.466 RESID 26 (V): CA 65.743 65.743 65.176 0.567 RESID 26 (V): CB 30.577 30.577 30.091 0.486 RESID 26 (V): H 7.513 7.513 7.861 -0.348 RESID 27 (V): N 117.230 117.230 119.222 -1.992 RESID 27 (V): HA 3.554 3.554 3.698 -0.144 RESID 27 (V): CA 65.759 65.759 64.989 0.770 RESID 27 (V): CB 31.638 31.638 31.744 -0.106 RESID 27 (V): H 7.822 7.822 7.303 0.519 RESID 28 (R): N 118.438 118.438 119.225 -0.787 RESID 28 (R): HA 3.898 3.898 4.062 -0.164 RESID 28 (R): CA 58.939 58.939 59.338 -0.399 RESID 28 (R): CB 30.990 30.990 30.279 0.711 RESID 28 (R): H 7.547 7.547 7.540 0.007 RESID 29 (Y): N 112.829 112.829 116.046 -3.217 RESID 29 (Y): HA 4.844 4.844 4.831 0.013 RESID 29 (Y): CA 60.998 60.998 59.270 1.728 RESID 29 (Y): CB 40.847 40.847 38.119 2.728 RESID 29 (Y): H 7.791 7.791 7.421 0.370 RESID 30 (Q): N 123.084 123.084 121.360 1.724 RESID 30 (Q): HA 4.152 4.152 4.358 -0.206 RESID 30 (Q): CA 61.284 61.284 59.592 1.692 RESID 30 (Q): CB 26.877 26.877 28.399 -1.522 RESID 30 (Q): H 9.056 9.056 8.156 0.900 RESID 31 (H): N 122.297 122.297 117.242 5.055 RESID 31 (H): HA 4.476 4.476 4.540 -0.064 RESID 31 (H): CA 59.280 59.280 58.868 0.412 RESID 31 (H): CB 29.558 29.558 30.012 -0.454 RESID 31 (H): H 8.486 8.486 8.202 0.284 RESID 32 (K): N 122.300 122.300 120.437 1.863 RESID 32 (K): HA 4.081 4.081 4.155 -0.074 RESID 32 (K): CA 58.919 58.919 59.155 -0.236 RESID 32 (K): CB 32.569 32.569 32.639 -0.070 RESID 32 (K): H 7.801 7.801 8.031 -0.230 RESID 33 (V): N 119.668 119.668 119.576 0.092 RESID 33 (V): HA 3.480 3.480 3.793 -0.313 RESID 33 (V): CA 66.912 66.912 66.315 0.597 RESID 33 (V): CB 31.020 31.020 31.673 -0.653 RESID 33 (V): H 8.773 8.773 8.822 -0.049 RESID 34 (A): N 122.504 122.504 120.740 1.764 RESID 34 (A): HA 3.766 3.766 4.016 -0.250 RESID 34 (A): CA 55.657 55.657 54.761 0.896 RESID 34 (A): CB 17.538 17.538 17.952 -0.414 RESID 34 (A): H 8.489 8.489 7.824 0.665 RESID 35 (S): N 113.320 113.320 114.212 -0.892 RESID 35 (S): HA 4.071 4.071 4.300 -0.229 RESID 35 (S): CA 61.635 61.635 61.135 0.500 RESID 35 (S): CB 62.638 62.638 63.270 -0.632 RESID 35 (S): H 7.903 7.903 7.609 0.294 RESID 36 (L): N 122.623 122.623 117.433 5.190 RESID 36 (L): HA 4.080 4.080 4.427 -0.347 RESID 36 (L): CA 57.752 57.752 57.424 0.328 RESID 36 (L): CB 42.334 42.334 42.057 0.277 RESID 36 (L): H 7.518 7.518 7.415 0.103 RESID 37 (V): N 113.939 113.939 119.775 -5.836 RESID 37 (V): HA 3.751 3.751 4.121 -0.370 RESID 37 (V): CA 65.776 65.776 64.752 1.024 RESID 37 (V): CB 31.320 31.320 31.228 0.092 RESID 37 (V): H 8.596 8.596 8.488 0.108 RESID 38 (S): N 116.049 116.049 115.873 0.176 RESID 38 (S): HA 4.265 4.265 4.419 -0.154 RESID 38 (S): CA 60.714 60.714 60.275 0.439 RESID 38 (S): CB 63.063 63.063 62.686 0.377 RESID 38 (S): H 8.179 8.179 7.719 0.460 RESID 39 (R): N 118.931 118.931 118.713 0.218 RESID 39 (R): HA 4.022 4.022 4.125 -0.103 RESID 39 (R): CA 57.401 57.401 57.163 0.238 RESID 39 (R): CB 29.566 29.566 30.342 -0.776 RESID 39 (R): H 7.292 7.292 7.337 -0.045 RESID 40 (Y): N 114.038 114.038 116.537 -2.499 RESID 40 (Y): HA 4.502 4.502 4.665 -0.163 RESID 40 (Y): CA 58.976 58.976 58.364 0.612 RESID 40 (Y): CB 42.285 42.285 41.227 1.058 RESID 40 (Y): H 7.809 7.809 7.677 0.132 RESID 41 (V): N 112.714 112.714 113.457 -0.743 RESID 41 (V): HA 4.907 4.907 4.733 0.174 RESID 41 (V): CA 57.713 57.713 57.971 -0.258 RESID 41 (V): CB 32.855 32.855 33.559 -0.704 RESID 41 (V): H 7.353 7.353 7.593 -0.240 RESID 42 (P): HA 4.421 4.421 4.752 -0.331 RESID 42 (P): CA 62.479 62.479 62.667 -0.188 RESID 42 (P): CB 32.542 32.542 32.610 -0.068 RESID 43 (S): N 116.960 116.960 114.523 2.437 RESID 43 (S): HA 4.021 4.021 4.230 -0.209 RESID 43 (S): CA 61.940 61.940 59.980 1.960 RESID 43 (S): CB 58.147 58.147 62.743 -4.596 RESID 43 (S): H 8.647 8.647 8.438 0.209 RESID 44 (G): N 107.725 107.725 109.084 -1.359 RESID 44 (G): CA 46.165 46.165 45.466 0.699 RESID 44 (G): H 8.839 8.839 8.221 0.618 RESID 45 (D): N 117.523 117.523 119.875 -2.352 RESID 45 (D): HA 4.881 4.881 4.745 0.136 RESID 45 (D): CA 54.731 54.731 54.258 0.473 RESID 45 (D): CB 42.329 42.329 42.912 -0.583 RESID 45 (D): H 7.763 7.763 7.871 -0.108 RESID 46 (V): N 119.354 119.354 121.718 -2.364 RESID 46 (V): HA 3.251 3.251 3.913 -0.662 RESID 46 (V): CA 68.653 68.653 66.321 2.332 RESID 46 (V): CB 29.555 29.555 31.058 -1.503 RESID 46 (V): H 7.184 7.184 7.693 -0.509 RESID 47 (P): HA 4.134 4.134 4.322 -0.188 RESID 47 (P): CA 66.325 66.325 65.411 0.914 RESID 47 (P): CB 30.646 30.646 31.399 -0.753 RESID 48 (D): N 116.915 116.915 118.686 -1.771 RESID 48 (D): HA 4.406 4.406 4.496 -0.090 RESID 48 (D): CA 57.138 57.138 56.166 0.972 RESID 48 (D): CB 40.514 40.514 40.970 -0.456 RESID 48 (D): H 7.504 7.504 7.524 -0.020 RESID 49 (V): N 121.927 121.927 119.468 2.459 RESID 49 (V): HA 3.343 3.343 3.543 -0.200 RESID 49 (V): CA 66.090 66.090 65.809 0.281 RESID 49 (V): CB 30.616 30.616 31.661 -1.045 RESID 49 (V): H 7.759 7.759 7.231 0.528 RESID 50 (V): N 120.541 120.541 120.052 0.489 RESID 50 (V): HA 3.230 3.230 3.277 -0.047 RESID 50 (V): CA 67.236 67.236 66.543 0.693 RESID 50 (V): CB 31.468 31.468 31.272 0.196 RESID 50 (V): H 8.706 8.706 7.447 1.259 RESID 51 (Q): N 116.338 116.338 119.453 -3.115 RESID 51 (Q): HA 4.228 4.228 4.039 0.189 RESID 51 (Q): CA 59.226 59.226 59.270 -0.043 RESID 51 (Q): CB 28.364 28.364 28.560 -0.196 RESID 51 (Q): H 7.753 7.753 7.513 0.240 RESID 52 (E): N 119.610 119.610 119.930 -0.320 RESID 52 (E): HA 4.093 4.093 4.094 -0.001 RESID 52 (E): CA 59.077 59.077 58.974 0.103 RESID 52 (E): CB 28.924 28.924 29.562 -0.638 RESID 52 (E): H 7.980 7.980 8.154 -0.174 RESID 53 (A): N 121.821 121.821 122.163 -0.342 RESID 53 (A): HA 3.914 3.914 4.107 -0.193 RESID 53 (A): CA 55.080 55.080 54.728 0.352 RESID 53 (A): CB 16.773 16.773 18.274 -1.501 RESID 53 (A): H 8.710 8.710 7.665 1.045 RESID 54 (F): N 114.149 114.149 117.641 -3.492 RESID 54 (F): HA 4.449 4.449 4.592 -0.143 RESID 54 (F): CA 63.361 63.361 59.588 3.773 RESID 54 (F): CB 38.747 38.747 38.539 0.208 RESID 54 (F): H 8.039 8.039 7.590 0.449 RESID 55 (I): N 122.502 122.502 120.110 2.392 RESID 55 (I): HA 3.956 3.956 3.795 0.161 RESID 55 (I): CA 64.891 64.891 65.570 -0.679 RESID 55 (I): CB 37.487 37.487 37.894 -0.407 RESID 55 (I): H 8.213 8.213 8.474 -0.261 RESID 56 (K): N 120.433 120.433 120.210 0.223 RESID 56 (K): HA 3.879 3.879 4.141 -0.262 RESID 56 (K): CA 59.203 59.203 59.186 0.017 RESID 56 (K): CB 31.382 31.382 32.606 -1.224 RESID 56 (K): H 8.500 8.500 8.216 0.284 RESID 57 (A): N 121.318 121.318 122.649 -1.331 RESID 57 (A): HA 4.023 4.023 4.165 -0.142 RESID 57 (A): CA 54.768 54.768 55.129 -0.361 RESID 57 (A): CB 17.986 17.986 18.634 -0.648 RESID 57 (A): H 8.542 8.542 8.136 0.406 RESID 58 (Y): N 117.483 117.483 119.424 -1.941 RESID 58 (Y): HA 3.629 3.629 3.768 -0.139 RESID 58 (Y): CA 61.601 61.601 61.528 0.073 RESID 58 (Y): CB 37.707 37.707 38.173 -0.466 RESID 58 (Y): H 8.447 8.447 8.031 0.416 RESID 59 (R): N 116.176 116.176 118.214 -2.038 RESID 59 (R): HA 3.896 3.896 4.003 -0.107 RESID 59 (R): CA 58.265 58.265 58.453 -0.188 RESID 59 (R): CB 30.045 30.045 30.177 -0.132 RESID 59 (R): H 8.128 8.128 7.754 0.374 RESID 60 (A): N 119.750 119.750 120.285 -0.535 RESID 60 (A): HA 4.773 4.773 4.446 0.327 RESID 60 (A): CA 51.517 51.517 53.015 -1.498 RESID 60 (A): CB 19.135 19.135 19.302 -0.167 RESID 60 (A): H 7.881 7.881 7.573 0.308 RESID 61 (L): N 124.006 124.006 121.017 2.989 RESID 61 (L): HA 4.100 4.100 4.036 0.064 RESID 61 (L): CA 58.031 58.031 56.968 1.063 RESID 61 (L): CB 42.026 42.026 42.010 0.016 RESID 61 (L): H 7.582 7.582 8.137 -0.555 RESID 62 (D): N 117.570 117.570 118.979 -1.409 RESID 62 (D): HA 4.326 4.326 4.331 -0.005 RESID 62 (D): CA 56.466 56.466 56.341 0.125 RESID 62 (D): CB 39.677 39.677 40.577 -0.900 RESID 62 (D): H 8.503 8.503 8.019 0.484 RESID 63 (S): N 112.949 112.949 114.163 -1.214 RESID 63 (S): HA 4.451 4.451 4.482 -0.031 RESID 63 (S): CA 58.356 58.356 57.179 1.177 RESID 63 (S): CB 64.568 64.568 64.224 0.344 RESID 63 (S): H 8.295 8.295 7.492 0.803 RESID 64 (F): N 124.863 124.863 123.743 1.120 RESID 64 (F): HA 4.171 4.171 4.172 -0.001 RESID 64 (F): CA 57.702 57.702 58.961 -1.259 RESID 64 (F): CB 37.881 37.881 39.213 -1.332 RESID 64 (F): H 7.564 7.564 7.484 0.080 RESID 65 (R): N 127.111 127.111 125.154 1.957 RESID 65 (R): HA 4.195 4.195 4.229 -0.034 RESID 65 (R): CA 54.515 54.515 55.281 -0.766 RESID 65 (R): CB 30.465 30.465 31.015 -0.550 RESID 65 (R): H 8.242 8.242 7.732 0.510 RESID 66 (G): N 104.341 104.341 107.046 -2.705 RESID 66 (G): CA 46.157 46.157 44.804 1.353 RESID 66 (G): H 5.936 5.936 6.075 -0.139 RESID 67 (D): N 117.451 117.451 119.470 -2.019 RESID 67 (D): HA 4.370 4.370 4.536 -0.166 RESID 67 (D): CA 53.900 53.900 55.065 -1.165 RESID 67 (D): CB 39.634 39.634 41.075 -1.441 RESID 67 (D): H 8.128 8.128 8.156 -0.028 RESID 68 (S): N 112.731 112.731 112.881 -0.150 RESID 68 (S): HA 4.545 4.545 4.628 -0.083 RESID 68 (S): CA 56.581 56.581 56.894 -0.313 RESID 68 (S): CB 66.045 66.045 64.573 1.472 RESID 68 (S): H 7.584 7.584 7.468 0.116 RESID 69 (A): N 122.244 122.244 124.585 -2.341 RESID 69 (A): HA 4.420 4.420 4.353 0.067 RESID 69 (A): CA 52.389 52.389 52.105 0.284 RESID 69 (A): CB 18.257 18.257 19.452 -1.195 RESID 69 (A): H 8.469 8.469 8.362 0.107 RESID 70 (F): N 125.361 125.361 123.910 1.451 RESID 70 (F): HA 3.899 3.899 3.921 -0.022 RESID 70 (F): CA 61.855 61.855 61.337 0.518 RESID 70 (F): CB 38.164 38.164 39.576 -1.412 RESID 70 (F): H 9.250 9.250 9.177 0.073 RESID 71 (Y): N 114.896 114.896 115.681 -0.785 RESID 71 (Y): HA 3.247 3.247 3.741 -0.494 RESID 71 (Y): CA 60.095 60.095 59.949 0.146 RESID 71 (Y): CB 35.773 35.773 36.737 -0.965 RESID 71 (Y): H 8.315 8.315 8.278 0.037 RESID 72 (T): N 115.281 115.281 117.579 -2.298 RESID 72 (T): HA 3.477 3.477 3.990 -0.513 RESID 72 (T): CA 65.532 65.532 66.071 -0.539 RESID 72 (T): CB 68.433 68.433 68.233 0.200 RESID 72 (T): H 5.906 5.906 6.851 -0.945 RESID 73 (W): N 123.677 123.677 122.947 0.730 RESID 73 (W): HA 3.905 3.905 4.311 -0.406 RESID 73 (W): CA 61.371 61.371 60.700 0.671 RESID 73 (W): CB 28.997 28.997 29.638 -0.641 RESID 73 (W): H 7.083 7.083 7.723 -0.640 RESID 74 (L): N 120.351 120.351 120.557 -0.206 RESID 74 (L): HA 3.217 3.217 3.698 -0.481 RESID 74 (L): CA 56.839 56.839 56.470 0.369 RESID 74 (L): CB 41.119 41.119 41.264 -0.145 RESID 74 (L): H 8.175 8.175 7.698 0.477 RESID 75 (Y): N 118.772 118.772 117.249 1.523 RESID 75 (Y): HA 3.886 3.886 4.251 -0.365 RESID 75 (Y): CA 58.091 58.091 59.365 -1.274 RESID 75 (Y): CB 36.073 36.073 37.309 -1.236 RESID 75 (Y): H 8.632 8.632 7.722 0.910 RESID 76 (R): N 118.716 118.716 117.763 0.953 RESID 76 (R): HA 3.811 3.811 4.096 -0.285 RESID 76 (R): CA 59.508 59.508 57.223 2.285 RESID 76 (R): CB 27.174 27.174 29.447 -2.273 RESID 76 (R): H 7.322 7.322 7.521 -0.199 RESID 77 (I): N 119.825 119.825 119.759 0.066 RESID 77 (I): HA 3.410 3.410 3.742 -0.332 RESID 77 (I): CA 64.284 64.284 62.298 1.986 RESID 77 (I): CB 37.244 37.244 36.231 1.013 RESID 77 (I): H 6.962 6.962 7.434 -0.472 RESID 78 (A): N 125.399 125.399 123.043 2.356 RESID 78 (A): HA 3.606 3.606 4.072 -0.466 RESID 78 (A): CA 55.641 55.641 54.939 0.702 RESID 78 (A): CB 18.236 18.236 18.556 -0.320 RESID 78 (A): H 8.718 8.718 7.544 1.174 RESID 79 (V): N 117.922 117.922 117.649 0.273 RESID 79 (V): HA 3.068 3.068 3.539 -0.471 RESID 79 (V): CA 67.057 67.057 64.570 2.487 RESID 79 (V): CB 31.370 31.370 31.277 0.093 RESID 79 (V): H 8.312 8.312 7.595 0.717 RESID 80 (N): N 117.896 117.896 118.117 -0.221 RESID 80 (N): HA 4.170 4.170 4.506 -0.336 RESID 80 (N): CA 56.242 56.242 55.778 0.464 RESID 80 (N): CB 37.888 37.888 38.194 -0.306 RESID 80 (N): H 7.845 7.845 7.732 0.113 RESID 81 (T): N 116.982 116.982 116.711 0.271 RESID 81 (T): HA 3.769 3.769 4.131 -0.362 RESID 81 (T): CA 66.887 66.887 65.891 0.996 RESID 81 (T): CB 68.135 68.135 68.792 -0.657 RESID 81 (T): H 8.199 8.199 7.502 0.697 RESID 82 (A): N 124.705 124.705 124.077 0.628 RESID 82 (A): HA 3.800 3.800 4.036 -0.236 RESID 82 (A): CA 55.079 55.079 54.945 0.134 RESID 82 (A): CB 18.012 18.012 18.188 -0.176 RESID 82 (A): H 8.104 8.104 7.549 0.555 RESID 83 (K): N 115.777 115.777 116.290 -0.513 RESID 83 (K): HA 4.165 4.165 4.087 0.078 RESID 83 (K): CA 56.256 56.256 59.153 -2.897 RESID 83 (K): CB 31.906 31.906 32.438 -0.532 RESID 83 (K): H 8.257 8.257 7.697 0.560 RESID 84 (N): N 116.514 116.514 117.574 -1.060 RESID 84 (N): HA 4.494 4.494 4.595 -0.101 RESID 84 (N): CA 55.013 55.013 54.865 0.148 RESID 84 (N): CB 38.672 38.672 38.831 -0.159 RESID 84 (N): H 7.770 7.770 7.664 0.106 RESID 85 (Y): N 122.857 122.857 120.914 1.943 RESID 85 (Y): HA 4.154 4.154 4.283 -0.129 RESID 85 (Y): CA 61.126 61.126 61.548 -0.422 RESID 85 (Y): CB 38.175 38.175 38.974 -0.799 RESID 85 (Y): H 7.895 7.895 7.832 0.063 RESID 86 (L): N 119.289 119.289 117.663 1.626 RESID 86 (L): HA 4.014 4.014 4.135 -0.121 RESID 86 (L): CA 57.177 57.177 56.962 0.215 RESID 86 (L): CB 41.702 41.702 42.146 -0.444 RESID 86 (L): H 7.790 7.790 7.712 0.078 RESID 87 (V): N 118.882 118.882 119.896 -1.014 RESID 87 (V): HA 3.789 3.789 3.830 -0.041 RESID 87 (V): CA 64.856 64.856 64.558 0.298 RESID 87 (V): CB 31.934 31.934 31.923 0.011 RESID 87 (V): H 7.680 7.680 7.559 0.121 RESID 88 (A): N 123.754 123.754 120.735 3.019 RESID 88 (A): HA 4.085 4.085 4.076 0.009 RESID 88 (A): CA 53.879 53.879 54.311 -0.432 RESID 88 (A): CB 18.287 18.287 18.652 -0.365 RESID 88 (A): H 7.972 7.972 7.393 0.579 RESID 89 (Q): N 116.479 116.479 115.125 1.354 RESID 89 (Q): HA 4.042 4.042 4.334 -0.292 RESID 89 (Q): CA 56.515 56.515 56.060 0.455 RESID 89 (Q): CB 29.054 29.054 29.700 -0.646 RESID 89 (Q): H 7.946 7.946 7.735 0.211 RESID 90 (G): N 107.603 107.603 107.749 -0.146 RESID 90 (G): CA 45.563 45.563 45.604 -0.041 RESID 90 (G): H 7.999 7.999 7.721 0.278 RESID 91 (R): N 119.511 119.511 118.727 0.784 RESID 91 (R): HA 4.278 4.278 4.530 -0.252 RESID 91 (R): CA 55.967 55.967 54.631 1.336 RESID 91 (R): CB 31.151 31.151 29.155 1.996 RESID 91 (R): H 7.837 7.837 7.821 0.016 RESID 92 (R): N 120.571 120.571 120.051 0.520 RESID 92 (R): HA 4.229 4.229 4.359 -0.130 RESID 92 (R): CA 56.322 56.322 58.000 -1.678 RESID 92 (R): CB 30.481 30.481 30.937 -0.456 RESID 92 (R): H 8.035 8.035 7.651 0.384 RESID 93 (L): N 122.014 122.014 116.493 5.521 RESID 93 (L): HA 4.219 4.219 4.598 -0.379 RESID 93 (L): CA 56.360 56.360 54.441 1.919 RESID 93 (L): CB 42.290 42.290 43.443 -1.153 RESID 93 (L): H 8.136 8.136 7.414 0.722 RESID 94 (E): N 120.835 120.835 118.597 2.238 RESID 94 (E): HA 4.238 4.238 4.720 -0.482 RESID 94 (E): CA 56.275 56.275 54.834 1.441 RESID 94 (E): CB 29.198 29.198 33.578 -4.380 RESID 94 (E): H 8.212 8.212 7.653 0.559 RESID 95 (L): N 122.207 122.207 119.995 2.212 RESID 95 (L): HA 4.289 4.289 4.111 0.178 RESID 95 (L): CA 55.350 55.350 56.155 -0.805 RESID 95 (L): CB 42.072 42.072 41.115 0.957 RESID 95 (L): H 8.055 8.055 8.613 -0.558 RESID 96 (V): N 121.465 121.465 112.084 9.381 RESID 96 (V): HA 4.287 4.287 4.681 -0.394 RESID 96 (V): CA 55.222 55.222 58.573 -3.351 RESID 96 (V): CB 32.434 32.434 34.120 -1.686 RESID 96 (V): H 7.862 7.862 7.431 0.431 RESID 97 (P): HA 4.350 4.350 4.390 -0.040 RESID 97 (P): CA 63.059 63.059 64.793 -1.734 RESID 97 (P): CB 31.840 31.840 31.537 0.303 RESID 98 (R): N 121.912 121.912 116.992 4.920 RESID 98 (R): CA 59.001 59.001 56.775 2.226 RESID 98 (R): CB 33.200 33.200 29.570 3.630 RESID 98 (R): H 8.432 8.432 8.163 0.269 RESID 99 (G): N 109.968 109.968 108.833 1.135 RESID 99 (G): CA 47.700 47.700 45.946 1.754 RESID 99 (G): H 8.430 8.430 8.059 0.371 RESID 100 (S): N 115.520 115.520 114.862 0.658 RESID 100 (S): CA 60.831 60.831 58.387 2.444 RESID 100 (S): CB 66.378 66.378 63.004 3.374 RESID 100 (S): H 8.115 8.115 7.769 0.346 RESID 101 (H): N 121.084 121.084 117.203 3.881 RESID 101 (H): CA 64.846 64.846 55.516 9.331 RESID 101 (H): CB 35.097 35.097 29.906 5.191 RESID 101 (H): H 8.090 8.090 7.281 0.809 RESID 102 (H): N 123.773 123.773 115.092 8.681 RESID 102 (H): CA 58.566 58.566 57.917 0.649 RESID 102 (H): CB 32.746 32.746 27.271 5.475 RESID 102 (H): H 8.332 8.332 7.200 1.132 RESID 103 (H): N 120.819 120.819 115.558 5.261 RESID 103 (H): CA 58.566 58.566 57.808 0.758 RESID 103 (H): CB 32.746 32.746 29.490 3.256 RESID 103 (H): H 8.234 8.234 7.777 0.457 RESID 104 (H): N 125.271 125.271 119.280 5.991 RESID 104 (H): CA 59.771 59.771 58.393 1.378 RESID 104 (H): CB 32.682 32.682 29.480 3.202 RESID 104 (H): H 8.032 8.032 9.284 -1.252 N HA C CA CB H RESID 5 (L): 2.789 0.288 ----- -2.293 -0.014 0.131 RESID 6 (T): -1.226 -0.308 ----- 0.237 -0.849 0.016 RESID 7 (D): -0.883 -0.007 ----- 0.207 -0.886 0.027 RESID 8 (Q): -2.962 -0.288 ----- 0.645 -0.546 0.025 RESID 9 (V): 0.647 -0.441 ----- 2.233 -0.465 -0.152 RESID 10 (L): -1.602 -0.184 ----- -0.237 -0.293 -0.482 RESID 11 (V): 1.028 0.265 ----- -6.530 -0.097 1.165 RESID 12 (E): -0.610 -0.055 ----- 0.362 -0.663 0.345 RESID 13 (R): -0.994 -0.246 ----- 0.709 -2.715 0.060 RESID 14 (V): 4.896 -0.372 ----- 1.867 -0.002 0.937 RESID 15 (Q): 1.894 -0.041 ----- 0.618 -0.703 1.136 RESID 16 (K): 0.030 0.040 ----- -0.581 -0.942 -0.049 RESID 17 (G): -0.432 ----- ----- 0.517 ----- 0.196 RESID 18 (D): -2.280 -0.127 ----- -0.164 1.227 -0.303 RESID 19 (Q): -0.718 0.064 ----- 0.078 -0.551 0.431 RESID 20 (K): 1.675 -0.006 ----- -0.068 -0.406 -0.069 RESID 21 (A): 0.844 -0.288 ----- 0.414 0.190 -0.351 RESID 22 (F): -2.552 -0.138 ----- 0.882 -1.520 -0.098 RESID 23 (N): -3.119 -0.076 ----- -0.333 -0.506 -0.133 RESID 24 (L): -0.917 -0.074 ----- 1.039 -0.538 -0.010 RESID 25 (L): 0.448 -0.279 ----- 0.214 -0.624 -0.078 RESID 26 (V): 3.543 -0.466 ----- 0.567 0.486 -0.348 RESID 27 (V): -1.992 -0.144 ----- 0.770 -0.106 0.519 RESID 28 (R): -0.787 -0.164 ----- -0.399 0.711 0.007 RESID 29 (Y): -3.217 0.013 ----- 1.728 2.728 0.370 RESID 30 (Q): 1.724 -0.206 ----- 1.692 -1.522 0.900 RESID 31 (H): 5.055 -0.064 ----- 0.412 -0.454 0.284 RESID 32 (K): 1.863 -0.074 ----- -0.236 -0.070 -0.230 RESID 33 (V): 0.092 -0.313 ----- 0.597 -0.653 -0.049 RESID 34 (A): 1.764 -0.250 ----- 0.896 -0.414 0.665 RESID 35 (S): -0.892 -0.229 ----- 0.500 -0.632 0.294 RESID 36 (L): 5.190 -0.347 ----- 0.328 0.277 0.103 RESID 37 (V): -5.836 -0.370 ----- 1.024 0.092 0.108 RESID 38 (S): 0.176 -0.154 ----- 0.439 0.377 0.460 RESID 39 (R): 0.218 -0.103 ----- 0.238 -0.776 -0.045 RESID 40 (Y): -2.499 -0.163 ----- 0.612 1.058 0.132 RESID 41 (V): -0.743 0.174 ----- -0.258 -0.704 -0.240 RESID 42 (P): ----- -0.331 ----- -0.188 -0.068 ----- RESID 43 (S): 2.437 -0.209 ----- 1.960 -4.596 0.209 RESID 44 (G): -1.359 ----- ----- 0.699 ----- 0.618 RESID 45 (D): -2.352 0.136 ----- 0.473 -0.583 -0.108 RESID 46 (V): -2.364 -0.662 ----- 2.332 -1.503 -0.509 RESID 47 (P): ----- -0.188 ----- 0.914 -0.753 ----- RESID 48 (D): -1.771 -0.090 ----- 0.972 -0.456 -0.020 RESID 49 (V): 2.459 -0.200 ----- 0.281 -1.045 0.528 RESID 50 (V): 0.489 -0.047 ----- 0.693 0.196 1.259 RESID 51 (Q): -3.115 0.189 ----- -0.043 -0.196 0.240 RESID 52 (E): -0.320 -0.001 ----- 0.103 -0.638 -0.174 RESID 53 (A): -0.342 -0.193 ----- 0.352 -1.501 1.045 RESID 54 (F): -3.492 -0.143 ----- 3.773 0.208 0.449 RESID 55 (I): 2.392 0.161 ----- -0.679 -0.407 -0.261 RESID 56 (K): 0.223 -0.262 ----- 0.017 -1.224 0.284 RESID 57 (A): -1.331 -0.142 ----- -0.361 -0.648 0.406 RESID 58 (Y): -1.941 -0.139 ----- 0.073 -0.466 0.416 RESID 59 (R): -2.038 -0.107 ----- -0.188 -0.132 0.374 RESID 60 (A): -0.535 0.327 ----- -1.498 -0.167 0.308 RESID 61 (L): 2.989 0.064 ----- 1.063 0.016 -0.555 RESID 62 (D): -1.409 -0.005 ----- 0.125 -0.900 0.484 RESID 63 (S): -1.214 -0.031 ----- 1.177 0.344 0.803 RESID 64 (F): 1.120 -0.001 ----- -1.259 -1.332 0.080 RESID 65 (R): 1.957 -0.034 ----- -0.766 -0.550 0.510 RESID 66 (G): -2.705 ----- ----- 1.353 ----- -0.139 RESID 67 (D): -2.019 -0.166 ----- -1.165 -1.441 -0.028 RESID 68 (S): -0.150 -0.083 ----- -0.313 1.472 0.116 RESID 69 (A): -2.341 0.067 ----- 0.284 -1.195 0.107 RESID 70 (F): 1.451 -0.022 ----- 0.518 -1.412 0.073 RESID 71 (Y): -0.785 -0.494 ----- 0.146 -0.965 0.037 RESID 72 (T): -2.298 -0.513 ----- -0.539 0.200 -0.945 RESID 73 (W): 0.730 -0.406 ----- 0.671 -0.641 -0.640 RESID 74 (L): -0.206 -0.481 ----- 0.369 -0.145 0.477 RESID 75 (Y): 1.523 -0.365 ----- -1.274 -1.236 0.910 RESID 76 (R): 0.953 -0.285 ----- 2.285 -2.273 -0.199 RESID 77 (I): 0.066 -0.332 ----- 1.986 1.013 -0.472 RESID 78 (A): 2.356 -0.466 ----- 0.702 -0.320 1.174 RESID 79 (V): 0.273 -0.471 ----- 2.487 0.093 0.717 RESID 80 (N): -0.221 -0.336 ----- 0.464 -0.306 0.113 RESID 81 (T): 0.271 -0.362 ----- 0.996 -0.657 0.697 RESID 82 (A): 0.628 -0.236 ----- 0.134 -0.176 0.555 RESID 83 (K): -0.513 0.078 ----- -2.897 -0.532 0.560 RESID 84 (N): -1.060 -0.101 ----- 0.148 -0.159 0.106 RESID 85 (Y): 1.943 -0.129 ----- -0.422 -0.799 0.063 RESID 86 (L): 1.626 -0.121 ----- 0.215 -0.444 0.078 RESID 87 (V): -1.014 -0.041 ----- 0.298 0.011 0.121 RESID 88 (A): 3.019 0.009 ----- -0.432 -0.365 0.579 RESID 89 (Q): 1.354 -0.292 ----- 0.455 -0.646 0.211 RESID 90 (G): -0.146 ----- ----- -0.041 ----- 0.278 RESID 91 (R): 0.784 -0.252 ----- 1.336 1.996 0.016 RESID 92 (R): 0.520 -0.130 ----- -1.678 -0.456 0.384 RESID 93 (L): 5.521 -0.379 ----- 1.919 -1.153 0.722 RESID 94 (E): 2.238 -0.482 ----- 1.441 -4.380 0.559 RESID 95 (L): 2.212 0.178 ----- -0.805 0.957 -0.558 RESID 96 (V): 9.381 -0.394 ----- -3.351 -1.686 0.431 RESID 97 (P): ----- -0.040 ----- -1.734 0.303 ----- RESID 98 (R): 4.920 ----- ----- 2.226 3.630 0.269 RESID 99 (G): 1.135 ----- ----- 1.754 ----- 0.371 RESID 100 (S): 0.658 ----- ----- 2.444 3.374 0.346 RESID 101 (H): 3.881 ----- ----- 9.331 5.191 0.809 RESID 102 (H): 8.681 ----- ----- 0.649 5.475 1.132 RESID 103 (H): 5.261 ----- ----- 0.758 3.256 0.457 RESID 104 (H): 5.991 ----- ----- 1.378 3.202 -1.252 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 98 Average Difference: -0.466 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 98 Average Difference: 0.137 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 101 Average Difference: -0.422 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 96 Average Difference: 0.195 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 98 Average Difference: -0.206 +/- 0.459 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 118.938 2.898 RESID 4 (Q): HA 4.292 4.292 4.618 -0.326 RESID 4 (Q): CA 56.432 56.432 54.684 1.748 RESID 4 (Q): CB 30.169 30.169 31.767 -1.597 RESID 4 (Q): H 8.497 8.497 7.897 0.600 RESID 5 (L): N 124.114 124.114 122.279 1.835 RESID 5 (L): HA 4.534 4.534 4.345 0.189 RESID 5 (L): CA 53.594 53.594 55.603 -2.009 RESID 5 (L): CB 41.733 41.733 41.809 -0.076 RESID 5 (L): H 8.542 8.542 8.579 -0.037 RESID 6 (T): N 114.474 114.474 115.144 -0.670 RESID 6 (T): HA 4.322 4.322 4.607 -0.285 RESID 6 (T): CA 60.949 60.949 61.200 -0.251 RESID 6 (T): CB 70.373 70.373 71.530 -1.157 RESID 6 (T): H 7.954 7.954 8.213 -0.259 RESID 7 (D): N 120.521 120.521 121.431 -0.910 RESID 7 (D): HA 4.082 4.082 4.178 -0.096 RESID 7 (D): CA 57.440 57.440 57.301 0.139 RESID 7 (D): CB 39.539 39.539 40.553 -1.014 RESID 7 (D): H 8.937 8.937 9.018 -0.081 RESID 8 (Q): N 116.091 116.091 119.219 -3.128 RESID 8 (Q): HA 3.819 3.819 4.124 -0.305 RESID 8 (Q): CA 59.484 59.484 58.866 0.618 RESID 8 (Q): CB 27.807 27.807 28.334 -0.527 RESID 8 (Q): H 8.410 8.410 8.412 -0.002 RESID 9 (V): N 120.140 120.140 119.600 0.540 RESID 9 (V): HA 3.706 3.706 4.130 -0.424 RESID 9 (V): CA 65.917 65.917 63.813 2.104 RESID 9 (V): CB 31.328 31.328 31.782 -0.454 RESID 9 (V): H 7.410 7.410 7.562 -0.152 RESID 10 (L): N 119.430 119.430 121.110 -1.680 RESID 10 (L): HA 3.891 3.891 4.133 -0.242 RESID 10 (L): CA 58.097 58.097 58.199 -0.102 RESID 10 (L): CB 41.140 41.140 41.490 -0.350 RESID 10 (L): H 7.752 7.752 8.268 -0.516 RESID 11 (V): N 119.067 119.067 118.020 1.047 RESID 11 (V): HA 3.832 3.832 3.639 0.193 RESID 11 (V): CA 59.388 59.388 65.838 -6.450 RESID 11 (V): CB 31.333 31.333 31.160 0.173 RESID 11 (V): H 8.597 8.597 7.507 1.090 RESID 12 (E): N 118.911 118.911 120.124 -1.213 RESID 12 (E): HA 4.022 4.022 4.063 -0.041 RESID 12 (E): CA 59.513 59.513 59.088 0.425 RESID 12 (E): CB 28.959 28.959 29.386 -0.427 RESID 12 (E): H 7.849 7.849 7.461 0.388 RESID 13 (R): N 117.446 117.446 119.763 -2.317 RESID 13 (R): HA 4.003 4.003 4.118 -0.115 RESID 13 (R): CA 59.782 59.782 59.376 0.406 RESID 13 (R): CB 27.471 27.471 30.365 -2.894 RESID 13 (R): H 7.964 7.964 8.132 -0.168 RESID 14 (V): N 121.785 121.785 115.188 6.597 RESID 14 (V): HA 3.741 3.741 4.223 -0.482 RESID 14 (V): CA 66.155 66.155 64.541 1.614 RESID 14 (V): CB 31.357 31.357 31.601 -0.244 RESID 14 (V): H 8.408 8.408 7.421 0.987 RESID 15 (Q): N 120.193 120.193 118.270 1.923 RESID 15 (Q): HA 4.058 4.058 4.069 -0.011 RESID 15 (Q): CA 58.467 58.467 57.377 1.090 RESID 15 (Q): CB 28.006 28.006 28.544 -0.538 RESID 15 (Q): H 8.597 8.597 7.386 1.211 RESID 16 (K): N 117.100 117.100 117.772 -0.672 RESID 16 (K): HA 4.358 4.358 4.280 0.078 RESID 16 (K): CA 55.965 55.965 56.048 -0.083 RESID 16 (K): CB 32.208 32.208 32.188 0.020 RESID 16 (K): H 7.578 7.578 7.565 0.013 RESID 17 (G): N 107.064 107.064 106.550 0.514 RESID 17 (G): CA 45.276 45.276 44.833 0.443 RESID 17 (G): H 7.908 7.908 7.543 0.365 RESID 18 (D): N 121.345 121.345 123.248 -1.903 RESID 18 (D): HA 4.738 4.738 4.850 -0.112 RESID 18 (D): CA 52.973 52.973 53.204 -0.231 RESID 18 (D): CB 40.799 40.799 39.793 1.006 RESID 18 (D): H 8.141 8.141 7.832 0.309 RESID 19 (Q): N 125.111 125.111 125.960 -0.849 RESID 19 (Q): HA 4.131 4.131 4.037 0.094 RESID 19 (Q): CA 58.628 58.628 58.623 0.005 RESID 19 (Q): CB 28.362 28.362 28.884 -0.522 RESID 19 (Q): H 8.442 8.442 8.037 0.405 RESID 20 (K): N 119.275 119.275 117.552 1.723 RESID 20 (K): HA 4.119 4.119 4.129 -0.010 RESID 20 (K): CA 58.550 58.550 58.576 -0.026 RESID 20 (K): CB 31.343 31.343 31.710 -0.367 RESID 20 (K): H 8.327 8.327 8.318 0.009 RESID 21 (A): N 121.620 121.620 120.883 0.737 RESID 21 (A): HA 3.993 3.993 4.270 -0.277 RESID 21 (A): CA 54.323 54.323 53.977 0.346 RESID 21 (A): CB 18.569 18.569 18.350 0.219 RESID 21 (A): H 7.494 7.494 7.899 -0.405 RESID 22 (F): N 117.609 117.609 120.170 -2.561 RESID 22 (F): HA 4.038 4.038 4.176 -0.138 RESID 22 (F): CA 61.597 61.597 60.761 0.836 RESID 22 (F): CB 38.194 38.194 39.736 -1.542 RESID 22 (F): H 7.762 7.762 7.892 -0.130 RESID 23 (N): N 115.810 115.810 118.934 -3.124 RESID 23 (N): HA 4.170 4.170 4.241 -0.071 RESID 23 (N): CA 56.208 56.208 56.606 -0.398 RESID 23 (N): CB 37.887 37.887 38.389 -0.502 RESID 23 (N): H 7.737 7.737 7.905 -0.168 RESID 24 (L): N 117.795 117.795 118.525 -0.730 RESID 24 (L): HA 4.010 4.010 4.108 -0.098 RESID 24 (L): CA 57.733 57.733 56.762 0.971 RESID 24 (L): CB 41.369 41.369 41.877 -0.508 RESID 24 (L): H 7.385 7.385 7.428 -0.043 RESID 25 (L): N 120.574 120.574 120.760 -0.186 RESID 25 (L): HA 3.961 3.961 4.237 -0.276 RESID 25 (L): CA 57.770 57.770 57.613 0.157 RESID 25 (L): CB 41.646 41.646 42.084 -0.438 RESID 25 (L): H 7.115 7.115 7.236 -0.121 RESID 26 (V): N 119.626 119.626 116.173 3.453 RESID 26 (V): HA 2.843 2.843 3.315 -0.472 RESID 26 (V): CA 65.743 65.743 65.204 0.538 RESID 26 (V): CB 30.577 30.577 30.213 0.364 RESID 26 (V): H 7.513 7.513 7.780 -0.267 RESID 27 (V): N 117.230 117.230 115.010 2.220 RESID 27 (V): HA 3.554 3.554 3.733 -0.179 RESID 27 (V): CA 65.759 65.759 65.335 0.424 RESID 27 (V): CB 31.638 31.638 31.079 0.559 RESID 27 (V): H 7.822 7.822 7.177 0.645 RESID 28 (R): N 118.438 118.438 119.695 -1.257 RESID 28 (R): HA 3.898 3.898 4.065 -0.167 RESID 28 (R): CA 58.939 58.939 58.815 0.124 RESID 28 (R): CB 30.990 30.990 30.160 0.830 RESID 28 (R): H 7.547 7.547 7.520 0.027 RESID 29 (Y): N 112.829 112.829 116.301 -3.472 RESID 29 (Y): HA 4.844 4.844 4.860 -0.016 RESID 29 (Y): CA 60.998 60.998 59.208 1.790 RESID 29 (Y): CB 40.847 40.847 38.234 2.613 RESID 29 (Y): H 7.791 7.791 7.430 0.361 RESID 30 (Q): N 123.084 123.084 121.425 1.659 RESID 30 (Q): HA 4.152 4.152 4.436 -0.284 RESID 30 (Q): CA 61.284 61.284 59.709 1.575 RESID 30 (Q): CB 26.877 26.877 28.607 -1.730 RESID 30 (Q): H 9.056 9.056 8.268 0.788 RESID 31 (H): N 122.297 122.297 117.969 4.328 RESID 31 (H): HA 4.476 4.476 4.538 -0.062 RESID 31 (H): CA 59.280 59.280 59.030 0.250 RESID 31 (H): CB 29.558 29.558 30.172 -0.614 RESID 31 (H): H 8.486 8.486 8.314 0.172 RESID 32 (K): N 122.300 122.300 119.465 2.835 RESID 32 (K): HA 4.081 4.081 4.049 0.032 RESID 32 (K): CA 58.919 58.919 59.165 -0.246 RESID 32 (K): CB 32.569 32.569 32.770 -0.201 RESID 32 (K): H 7.801 7.801 8.059 -0.258 RESID 33 (V): N 119.668 119.668 119.451 0.217 RESID 33 (V): HA 3.480 3.480 3.764 -0.284 RESID 33 (V): CA 66.912 66.912 66.306 0.606 RESID 33 (V): CB 31.020 31.020 31.681 -0.661 RESID 33 (V): H 8.773 8.773 8.793 -0.020 RESID 34 (A): N 122.504 122.504 120.622 1.882 RESID 34 (A): HA 3.766 3.766 3.986 -0.220 RESID 34 (A): CA 55.657 55.657 54.722 0.935 RESID 34 (A): CB 17.538 17.538 17.907 -0.369 RESID 34 (A): H 8.489 8.489 7.804 0.685 RESID 35 (S): N 113.320 113.320 114.238 -0.918 RESID 35 (S): HA 4.071 4.071 4.183 -0.112 RESID 35 (S): CA 61.635 61.635 61.125 0.510 RESID 35 (S): CB 62.638 62.638 62.991 -0.353 RESID 35 (S): H 7.903 7.903 7.506 0.397 RESID 36 (L): N 122.623 122.623 118.731 3.892 RESID 36 (L): HA 4.080 4.080 4.342 -0.262 RESID 36 (L): CA 57.752 57.752 57.646 0.106 RESID 36 (L): CB 42.334 42.334 41.733 0.601 RESID 36 (L): H 7.518 7.518 7.390 0.128 RESID 37 (V): N 113.939 113.939 119.832 -5.893 RESID 37 (V): HA 3.751 3.751 4.124 -0.373 RESID 37 (V): CA 65.776 65.776 64.685 1.091 RESID 37 (V): CB 31.320 31.320 31.294 0.026 RESID 37 (V): H 8.596 8.596 8.497 0.099 RESID 38 (S): N 116.049 116.049 115.721 0.328 RESID 38 (S): HA 4.265 4.265 4.399 -0.134 RESID 38 (S): CA 60.714 60.714 60.153 0.561 RESID 38 (S): CB 63.063 63.063 62.667 0.396 RESID 38 (S): H 8.179 8.179 7.670 0.509 RESID 39 (R): N 118.931 118.931 118.676 0.255 RESID 39 (R): HA 4.022 4.022 4.101 -0.079 RESID 39 (R): CA 57.401 57.401 57.117 0.284 RESID 39 (R): CB 29.566 29.566 30.255 -0.689 RESID 39 (R): H 7.292 7.292 7.260 0.032 RESID 40 (Y): N 114.038 114.038 116.426 -2.388 RESID 40 (Y): HA 4.502 4.502 4.658 -0.156 RESID 40 (Y): CA 58.976 58.976 58.291 0.686 RESID 40 (Y): CB 42.285 42.285 41.208 1.077 RESID 40 (Y): H 7.809 7.809 7.590 0.219 RESID 41 (V): N 112.714 112.714 112.652 0.062 RESID 41 (V): HA 4.907 4.907 4.739 0.168 RESID 41 (V): CA 57.713 57.713 58.283 -0.570 RESID 41 (V): CB 32.855 32.855 34.415 -1.560 RESID 41 (V): H 7.353 7.353 7.507 -0.154 RESID 42 (P): HA 4.421 4.421 4.694 -0.273 RESID 42 (P): CA 62.479 62.479 62.649 -0.170 RESID 42 (P): CB 32.542 32.542 32.678 -0.136 RESID 43 (S): N 116.960 116.960 114.461 2.499 RESID 43 (S): HA 4.021 4.021 4.221 -0.200 RESID 43 (S): CA 61.940 61.940 59.972 1.968 RESID 43 (S): CB 58.147 58.147 62.731 -4.584 RESID 43 (S): H 8.647 8.647 8.430 0.217 RESID 44 (G): N 107.725 107.725 109.085 -1.360 RESID 44 (G): CA 46.165 46.165 45.468 0.697 RESID 44 (G): H 8.839 8.839 8.213 0.626 RESID 45 (D): N 117.523 117.523 119.846 -2.323 RESID 45 (D): HA 4.881 4.881 4.742 0.139 RESID 45 (D): CA 54.731 54.731 54.249 0.482 RESID 45 (D): CB 42.329 42.329 42.880 -0.552 RESID 45 (D): H 7.763 7.763 7.867 -0.104 RESID 46 (V): N 119.354 119.354 121.707 -2.353 RESID 46 (V): HA 3.251 3.251 3.908 -0.657 RESID 46 (V): CA 68.653 68.653 66.362 2.291 RESID 46 (V): CB 29.555 29.555 31.043 -1.488 RESID 46 (V): H 7.184 7.184 7.694 -0.510 RESID 47 (P): HA 4.134 4.134 4.335 -0.201 RESID 47 (P): CA 66.325 66.325 65.459 0.866 RESID 47 (P): CB 30.646 30.646 31.400 -0.754 RESID 48 (D): N 116.915 116.915 118.595 -1.680 RESID 48 (D): HA 4.406 4.406 4.508 -0.102 RESID 48 (D): CA 57.138 57.138 56.183 0.955 RESID 48 (D): CB 40.514 40.514 40.947 -0.432 RESID 48 (D): H 7.504 7.504 7.583 -0.079 RESID 49 (V): N 121.927 121.927 119.438 2.489 RESID 49 (V): HA 3.343 3.343 3.577 -0.234 RESID 49 (V): CA 66.090 66.090 65.755 0.335 RESID 49 (V): CB 30.616 30.616 31.685 -1.069 RESID 49 (V): H 7.759 7.759 7.247 0.512 RESID 50 (V): N 120.541 120.541 120.200 0.341 RESID 50 (V): HA 3.230 3.230 3.288 -0.058 RESID 50 (V): CA 67.236 67.236 66.581 0.655 RESID 50 (V): CB 31.468 31.468 31.301 0.167 RESID 50 (V): H 8.706 8.706 7.483 1.223 RESID 51 (Q): N 116.338 116.338 119.441 -3.103 RESID 51 (Q): HA 4.228 4.228 4.067 0.161 RESID 51 (Q): CA 59.226 59.226 59.292 -0.066 RESID 51 (Q): CB 28.364 28.364 28.589 -0.225 RESID 51 (Q): H 7.753 7.753 7.532 0.221 RESID 52 (E): N 119.610 119.610 119.951 -0.341 RESID 52 (E): HA 4.093 4.093 4.108 -0.015 RESID 52 (E): CA 59.077 59.077 58.969 0.108 RESID 52 (E): CB 28.924 28.924 29.577 -0.653 RESID 52 (E): H 7.980 7.980 8.187 -0.207 RESID 53 (A): N 121.821 121.821 122.122 -0.301 RESID 53 (A): HA 3.914 3.914 4.116 -0.202 RESID 53 (A): CA 55.080 55.080 54.738 0.342 RESID 53 (A): CB 16.773 16.773 18.287 -1.514 RESID 53 (A): H 8.710 8.710 7.696 1.014 RESID 54 (F): N 114.149 114.149 117.770 -3.621 RESID 54 (F): HA 4.449 4.449 4.627 -0.178 RESID 54 (F): CA 63.361 63.361 59.596 3.765 RESID 54 (F): CB 38.747 38.747 38.589 0.158 RESID 54 (F): H 8.039 8.039 7.624 0.415 RESID 55 (I): N 122.502 122.502 120.025 2.477 RESID 55 (I): HA 3.956 3.956 3.812 0.144 RESID 55 (I): CA 64.891 64.891 65.555 -0.664 RESID 55 (I): CB 37.487 37.487 37.906 -0.418 RESID 55 (I): H 8.213 8.213 8.500 -0.287 RESID 56 (K): N 120.433 120.433 120.258 0.175 RESID 56 (K): HA 3.879 3.879 4.144 -0.265 RESID 56 (K): CA 59.203 59.203 59.150 0.053 RESID 56 (K): CB 31.382 31.382 32.631 -1.249 RESID 56 (K): H 8.500 8.500 8.212 0.288 RESID 57 (A): N 121.318 121.318 122.655 -1.337 RESID 57 (A): HA 4.023 4.023 4.150 -0.127 RESID 57 (A): CA 54.768 54.768 55.208 -0.440 RESID 57 (A): CB 17.986 17.986 18.637 -0.651 RESID 57 (A): H 8.542 8.542 8.136 0.406 RESID 58 (Y): N 117.483 117.483 119.317 -1.834 RESID 58 (Y): HA 3.629 3.629 3.755 -0.126 RESID 58 (Y): CA 61.601 61.601 61.350 0.251 RESID 58 (Y): CB 37.707 37.707 38.090 -0.383 RESID 58 (Y): H 8.447 8.447 8.043 0.404 RESID 59 (R): N 116.176 116.176 117.640 -1.464 RESID 59 (R): HA 3.896 3.896 3.980 -0.084 RESID 59 (R): CA 58.265 58.265 58.232 0.033 RESID 59 (R): CB 30.045 30.045 30.187 -0.142 RESID 59 (R): H 8.128 8.128 7.793 0.335 RESID 60 (A): N 119.750 119.750 120.507 -0.757 RESID 60 (A): HA 4.773 4.773 4.489 0.284 RESID 60 (A): CA 51.517 51.517 52.886 -1.369 RESID 60 (A): CB 19.135 19.135 19.552 -0.417 RESID 60 (A): H 7.881 7.881 7.796 0.085 RESID 61 (L): N 124.006 124.006 121.062 2.944 RESID 61 (L): HA 4.100 4.100 3.995 0.105 RESID 61 (L): CA 58.031 58.031 57.065 0.966 RESID 61 (L): CB 42.026 42.026 42.091 -0.065 RESID 61 (L): H 7.582 7.582 8.184 -0.602 RESID 62 (D): N 117.570 117.570 118.071 -0.501 RESID 62 (D): HA 4.326 4.326 4.324 0.002 RESID 62 (D): CA 56.466 56.466 56.100 0.366 RESID 62 (D): CB 39.677 39.677 40.712 -1.035 RESID 62 (D): H 8.503 8.503 7.826 0.677 RESID 63 (S): N 112.949 112.949 112.349 0.600 RESID 63 (S): HA 4.451 4.451 4.506 -0.055 RESID 63 (S): CA 58.356 58.356 57.322 1.034 RESID 63 (S): CB 64.568 64.568 64.171 0.397 RESID 63 (S): H 8.295 8.295 7.389 0.906 RESID 64 (F): N 124.863 124.863 123.865 0.998 RESID 64 (F): HA 4.171 4.171 4.230 -0.059 RESID 64 (F): CA 57.702 57.702 58.719 -1.017 RESID 64 (F): CB 37.881 37.881 38.728 -0.847 RESID 64 (F): H 7.564 7.564 7.422 0.142 RESID 65 (R): N 127.111 127.111 125.351 1.760 RESID 65 (R): HA 4.195 4.195 4.080 0.115 RESID 65 (R): CA 54.515 54.515 55.535 -1.020 RESID 65 (R): CB 30.465 30.465 31.099 -0.634 RESID 65 (R): H 8.242 8.242 8.427 -0.185 RESID 66 (G): N 104.341 104.341 109.530 -5.189 RESID 66 (G): CA 46.157 46.157 44.949 1.208 RESID 66 (G): H 5.936 5.936 7.407 -1.471 RESID 67 (D): N 117.451 117.451 117.267 0.184 RESID 67 (D): HA 4.370 4.370 4.303 0.067 RESID 67 (D): CA 53.900 53.900 54.636 -0.737 RESID 67 (D): CB 39.634 39.634 40.034 -0.400 RESID 67 (D): H 8.128 8.128 8.005 0.123 RESID 68 (S): N 112.731 112.731 113.593 -0.862 RESID 68 (S): HA 4.545 4.545 4.639 -0.094 RESID 68 (S): CA 56.581 56.581 57.196 -0.614 RESID 68 (S): CB 66.045 66.045 65.010 1.035 RESID 68 (S): H 7.584 7.584 7.761 -0.177 RESID 69 (A): N 122.244 122.244 123.791 -1.547 RESID 69 (A): HA 4.420 4.420 4.389 0.031 RESID 69 (A): CA 52.389 52.389 52.330 0.059 RESID 69 (A): CB 18.257 18.257 19.593 -1.336 RESID 69 (A): H 8.469 8.469 8.290 0.179 RESID 70 (F): N 125.361 125.361 123.037 2.324 RESID 70 (F): HA 3.899 3.899 4.055 -0.156 RESID 70 (F): CA 61.855 61.855 60.585 1.270 RESID 70 (F): CB 38.164 38.164 40.055 -1.891 RESID 70 (F): H 9.250 9.250 8.766 0.484 RESID 71 (Y): N 114.896 114.896 116.587 -1.691 RESID 71 (Y): HA 3.247 3.247 3.699 -0.452 RESID 71 (Y): CA 60.095 60.095 60.509 -0.414 RESID 71 (Y): CB 35.773 35.773 36.899 -1.126 RESID 71 (Y): H 8.315 8.315 8.556 -0.241 RESID 72 (T): N 115.281 115.281 116.681 -1.400 RESID 72 (T): HA 3.477 3.477 3.967 -0.490 RESID 72 (T): CA 65.532 65.532 66.021 -0.489 RESID 72 (T): CB 68.433 68.433 67.841 0.592 RESID 72 (T): H 5.906 5.906 7.007 -1.101 RESID 73 (W): N 123.677 123.677 123.061 0.616 RESID 73 (W): HA 3.905 3.905 4.235 -0.330 RESID 73 (W): CA 61.371 61.371 60.365 1.006 RESID 73 (W): CB 28.997 28.997 29.129 -0.132 RESID 73 (W): H 7.083 7.083 7.278 -0.195 RESID 74 (L): N 120.351 120.351 120.532 -0.181 RESID 74 (L): HA 3.217 3.217 3.641 -0.424 RESID 74 (L): CA 56.839 56.839 56.511 0.327 RESID 74 (L): CB 41.119 41.119 41.226 -0.107 RESID 74 (L): H 8.175 8.175 7.653 0.522 RESID 75 (Y): N 118.772 118.772 117.127 1.645 RESID 75 (Y): HA 3.886 3.886 4.243 -0.357 RESID 75 (Y): CA 58.091 58.091 59.268 -1.177 RESID 75 (Y): CB 36.073 36.073 37.277 -1.204 RESID 75 (Y): H 8.632 8.632 7.697 0.935 RESID 76 (R): N 118.716 118.716 117.645 1.071 RESID 76 (R): HA 3.811 3.811 4.100 -0.289 RESID 76 (R): CA 59.508 59.508 56.951 2.557 RESID 76 (R): CB 27.174 27.174 29.347 -2.173 RESID 76 (R): H 7.322 7.322 7.486 -0.164 RESID 77 (I): N 119.825 119.825 119.851 -0.026 RESID 77 (I): HA 3.410 3.410 3.729 -0.319 RESID 77 (I): CA 64.284 64.284 62.286 1.998 RESID 77 (I): CB 37.244 37.244 36.218 1.026 RESID 77 (I): H 6.962 6.962 7.459 -0.497 RESID 78 (A): N 125.399 125.399 123.120 2.279 RESID 78 (A): HA 3.606 3.606 4.065 -0.459 RESID 78 (A): CA 55.641 55.641 54.883 0.758 RESID 78 (A): CB 18.236 18.236 18.545 -0.309 RESID 78 (A): H 8.718 8.718 7.543 1.175 RESID 79 (V): N 117.922 117.922 117.508 0.414 RESID 79 (V): HA 3.068 3.068 3.531 -0.463 RESID 79 (V): CA 67.057 67.057 64.599 2.458 RESID 79 (V): CB 31.370 31.370 31.822 -0.452 RESID 79 (V): H 8.312 8.312 7.530 0.782 RESID 80 (N): N 117.896 117.896 117.793 0.103 RESID 80 (N): HA 4.170 4.170 4.498 -0.328 RESID 80 (N): CA 56.242 56.242 55.747 0.495 RESID 80 (N): CB 37.888 37.888 38.100 -0.212 RESID 80 (N): H 7.845 7.845 7.776 0.069 RESID 81 (T): N 116.982 116.982 116.622 0.360 RESID 81 (T): HA 3.769 3.769 4.171 -0.402 RESID 81 (T): CA 66.887 66.887 65.816 1.071 RESID 81 (T): CB 68.135 68.135 68.850 -0.715 RESID 81 (T): H 8.199 8.199 7.512 0.687 RESID 82 (A): N 124.705 124.705 124.142 0.563 RESID 82 (A): HA 3.800 3.800 4.049 -0.249 RESID 82 (A): CA 55.079 55.079 54.888 0.191 RESID 82 (A): CB 18.012 18.012 18.221 -0.209 RESID 82 (A): H 8.104 8.104 7.565 0.539 RESID 83 (K): N 115.777 115.777 116.700 -0.923 RESID 83 (K): HA 4.165 4.165 4.065 0.100 RESID 83 (K): CA 56.256 56.256 59.236 -2.980 RESID 83 (K): CB 31.906 31.906 32.424 -0.518 RESID 83 (K): H 8.257 8.257 7.716 0.541 RESID 84 (N): N 116.514 116.514 117.756 -1.242 RESID 84 (N): HA 4.494 4.494 4.526 -0.032 RESID 84 (N): CA 55.013 55.013 55.391 -0.378 RESID 84 (N): CB 38.672 38.672 38.761 -0.089 RESID 84 (N): H 7.770 7.770 7.669 0.101 RESID 85 (Y): N 122.857 122.857 120.636 2.221 RESID 85 (Y): HA 4.154 4.154 4.261 -0.107 RESID 85 (Y): CA 61.126 61.126 61.660 -0.534 RESID 85 (Y): CB 38.175 38.175 38.913 -0.738 RESID 85 (Y): H 7.895 7.895 7.776 0.119 RESID 86 (L): N 119.289 119.289 117.940 1.349 RESID 86 (L): HA 4.014 4.014 4.149 -0.135 RESID 86 (L): CA 57.177 57.177 57.217 -0.040 RESID 86 (L): CB 41.702 41.702 42.100 -0.398 RESID 86 (L): H 7.790 7.790 7.782 0.008 RESID 87 (V): N 118.882 118.882 114.766 4.116 RESID 87 (V): HA 3.789 3.789 4.006 -0.217 RESID 87 (V): CA 64.856 64.856 64.318 0.538 RESID 87 (V): CB 31.934 31.934 30.707 1.227 RESID 87 (V): H 7.680 7.680 7.382 0.298 RESID 88 (A): N 123.754 123.754 123.072 0.682 RESID 88 (A): HA 4.085 4.085 4.093 -0.008 RESID 88 (A): CA 53.879 53.879 54.705 -0.826 RESID 88 (A): CB 18.287 18.287 18.514 -0.227 RESID 88 (A): H 7.972 7.972 7.418 0.554 RESID 89 (Q): N 116.479 116.479 115.088 1.391 RESID 89 (Q): HA 4.042 4.042 4.432 -0.390 RESID 89 (Q): CA 56.515 56.515 56.504 0.011 RESID 89 (Q): CB 29.054 29.054 29.278 -0.224 RESID 89 (Q): H 7.946 7.946 7.546 0.400 RESID 90 (G): N 107.603 107.603 106.873 0.730 RESID 90 (G): CA 45.563 45.563 45.734 -0.172 RESID 90 (G): H 7.999 7.999 7.732 0.267 RESID 91 (R): N 119.511 119.511 117.198 2.313 RESID 91 (R): HA 4.278 4.278 4.515 -0.237 RESID 91 (R): CA 55.967 55.967 54.971 0.996 RESID 91 (R): CB 31.151 31.151 30.852 0.299 RESID 91 (R): H 7.837 7.837 7.540 0.296 RESID 92 (R): N 120.571 120.571 121.057 -0.486 RESID 92 (R): HA 4.229 4.229 4.131 0.098 RESID 92 (R): CA 56.322 56.322 58.078 -1.756 RESID 92 (R): CB 30.481 30.481 29.672 0.810 RESID 92 (R): H 8.035 8.035 7.823 0.212 RESID 93 (L): N 122.014 122.014 117.067 4.947 RESID 93 (L): HA 4.219 4.219 4.651 -0.432 RESID 93 (L): CA 56.360 56.360 54.885 1.475 RESID 93 (L): CB 42.290 42.290 42.503 -0.213 RESID 93 (L): H 8.136 8.136 7.589 0.547 RESID 94 (E): N 120.835 120.835 119.770 1.065 RESID 94 (E): HA 4.238 4.238 4.261 -0.023 RESID 94 (E): CA 56.275 56.275 57.477 -1.202 RESID 94 (E): CB 29.198 29.198 31.199 -2.001 RESID 94 (E): H 8.212 8.212 7.632 0.580 RESID 95 (L): N 122.207 122.207 115.911 6.296 RESID 95 (L): HA 4.289 4.289 3.952 0.337 RESID 95 (L): CA 55.350 55.350 57.467 -2.116 RESID 95 (L): CB 42.072 42.072 41.158 0.914 RESID 95 (L): H 8.055 8.055 8.181 -0.126 RESID 96 (V): N 121.465 121.465 111.594 9.871 RESID 96 (V): HA 4.287 4.287 4.546 -0.259 RESID 96 (V): CA 55.222 55.222 58.848 -3.626 RESID 96 (V): CB 32.434 32.434 33.861 -1.427 RESID 96 (V): H 7.862 7.862 7.705 0.157 RESID 97 (P): HA 4.350 4.350 4.615 -0.265 RESID 97 (P): CA 63.059 63.059 63.023 0.036 RESID 97 (P): CB 31.840 31.840 32.219 -0.379 RESID 98 (R): N 121.912 121.912 121.515 0.397 RESID 98 (R): CA 59.001 59.001 55.472 3.529 RESID 98 (R): CB 33.200 33.200 32.812 0.388 RESID 98 (R): H 8.432 8.432 8.530 -0.098 RESID 99 (G): N 109.968 109.968 108.893 1.075 RESID 99 (G): CA 47.700 47.700 44.800 2.900 RESID 99 (G): H 8.430 8.430 8.699 -0.269 RESID 100 (S): N 115.520 115.520 113.464 2.056 RESID 100 (S): CA 60.831 60.831 57.389 3.442 RESID 100 (S): CB 66.378 66.378 64.271 2.107 RESID 100 (S): H 8.115 8.115 8.444 -0.329 RESID 101 (H): N 121.084 121.084 120.644 0.440 RESID 101 (H): CA 64.846 64.846 56.034 8.812 RESID 101 (H): CB 35.097 35.097 30.557 4.540 RESID 101 (H): H 8.090 8.090 8.686 -0.596 RESID 102 (H): N 123.773 123.773 118.683 5.090 RESID 102 (H): CA 58.566 58.566 55.571 2.995 RESID 102 (H): CB 32.746 32.746 32.505 0.241 RESID 102 (H): H 8.332 8.332 7.733 0.599 RESID 103 (H): N 120.819 120.819 120.248 0.571 RESID 103 (H): CA 58.566 58.566 56.056 2.510 RESID 103 (H): CB 32.746 32.746 29.319 3.427 RESID 103 (H): H 8.234 8.234 7.799 0.435 RESID 104 (H): N 125.271 125.271 113.345 11.926 RESID 104 (H): CA 59.771 59.771 56.945 2.826 RESID 104 (H): CB 32.682 32.682 26.789 5.893 RESID 104 (H): H 8.032 8.032 7.936 0.096 N HA C CA CB H RESID 5 (L): 1.835 0.189 ----- -2.009 -0.076 -0.037 RESID 6 (T): -0.670 -0.285 ----- -0.251 -1.157 -0.259 RESID 7 (D): -0.910 -0.096 ----- 0.139 -1.014 -0.081 RESID 8 (Q): -3.128 -0.305 ----- 0.618 -0.527 -0.002 RESID 9 (V): 0.540 -0.424 ----- 2.104 -0.454 -0.152 RESID 10 (L): -1.680 -0.242 ----- -0.102 -0.350 -0.516 RESID 11 (V): 1.047 0.193 ----- -6.450 0.173 1.090 RESID 12 (E): -1.213 -0.041 ----- 0.425 -0.427 0.388 RESID 13 (R): -2.317 -0.115 ----- 0.406 -2.894 -0.168 RESID 14 (V): 6.597 -0.482 ----- 1.614 -0.244 0.987 RESID 15 (Q): 1.923 -0.011 ----- 1.090 -0.538 1.211 RESID 16 (K): -0.672 0.078 ----- -0.083 0.020 0.013 RESID 17 (G): 0.514 ----- ----- 0.443 ----- 0.365 RESID 18 (D): -1.903 -0.112 ----- -0.231 1.006 0.309 RESID 19 (Q): -0.849 0.094 ----- 0.005 -0.522 0.405 RESID 20 (K): 1.723 -0.010 ----- -0.026 -0.367 0.009 RESID 21 (A): 0.737 -0.277 ----- 0.346 0.219 -0.405 RESID 22 (F): -2.561 -0.138 ----- 0.836 -1.542 -0.130 RESID 23 (N): -3.124 -0.071 ----- -0.398 -0.502 -0.168 RESID 24 (L): -0.730 -0.098 ----- 0.971 -0.508 -0.043 RESID 25 (L): -0.186 -0.276 ----- 0.157 -0.438 -0.121 RESID 26 (V): 3.453 -0.472 ----- 0.538 0.364 -0.267 RESID 27 (V): 2.220 -0.179 ----- 0.424 0.559 0.645 RESID 28 (R): -1.257 -0.167 ----- 0.124 0.830 0.027 RESID 29 (Y): -3.472 -0.016 ----- 1.790 2.613 0.361 RESID 30 (Q): 1.659 -0.284 ----- 1.575 -1.730 0.788 RESID 31 (H): 4.328 -0.062 ----- 0.250 -0.614 0.172 RESID 32 (K): 2.835 0.032 ----- -0.246 -0.201 -0.258 RESID 33 (V): 0.217 -0.284 ----- 0.606 -0.661 -0.020 RESID 34 (A): 1.882 -0.220 ----- 0.935 -0.369 0.685 RESID 35 (S): -0.918 -0.112 ----- 0.510 -0.353 0.397 RESID 36 (L): 3.892 -0.262 ----- 0.106 0.601 0.128 RESID 37 (V): -5.893 -0.373 ----- 1.091 0.026 0.099 RESID 38 (S): 0.328 -0.134 ----- 0.561 0.396 0.509 RESID 39 (R): 0.255 -0.079 ----- 0.284 -0.689 0.032 RESID 40 (Y): -2.388 -0.156 ----- 0.686 1.077 0.219 RESID 41 (V): 0.062 0.168 ----- -0.570 -1.560 -0.154 RESID 42 (P): ----- -0.273 ----- -0.170 -0.136 ----- RESID 43 (S): 2.499 -0.200 ----- 1.968 -4.584 0.217 RESID 44 (G): -1.360 ----- ----- 0.697 ----- 0.626 RESID 45 (D): -2.323 0.139 ----- 0.482 -0.552 -0.104 RESID 46 (V): -2.353 -0.657 ----- 2.291 -1.488 -0.510 RESID 47 (P): ----- -0.201 ----- 0.866 -0.754 ----- RESID 48 (D): -1.680 -0.102 ----- 0.955 -0.432 -0.079 RESID 49 (V): 2.489 -0.234 ----- 0.335 -1.069 0.512 RESID 50 (V): 0.341 -0.058 ----- 0.655 0.167 1.223 RESID 51 (Q): -3.103 0.161 ----- -0.066 -0.225 0.221 RESID 52 (E): -0.341 -0.015 ----- 0.108 -0.653 -0.207 RESID 53 (A): -0.301 -0.202 ----- 0.342 -1.514 1.014 RESID 54 (F): -3.621 -0.178 ----- 3.765 0.158 0.415 RESID 55 (I): 2.477 0.144 ----- -0.664 -0.418 -0.287 RESID 56 (K): 0.175 -0.265 ----- 0.053 -1.249 0.288 RESID 57 (A): -1.337 -0.127 ----- -0.440 -0.651 0.406 RESID 58 (Y): -1.834 -0.126 ----- 0.251 -0.383 0.404 RESID 59 (R): -1.464 -0.084 ----- 0.033 -0.142 0.335 RESID 60 (A): -0.757 0.284 ----- -1.369 -0.417 0.085 RESID 61 (L): 2.944 0.105 ----- 0.966 -0.065 -0.602 RESID 62 (D): -0.501 0.002 ----- 0.366 -1.035 0.677 RESID 63 (S): 0.600 -0.055 ----- 1.034 0.397 0.906 RESID 64 (F): 0.998 -0.059 ----- -1.017 -0.847 0.142 RESID 65 (R): 1.760 0.115 ----- -1.020 -0.634 -0.185 RESID 66 (G): -5.189 ----- ----- 1.208 ----- -1.471 RESID 67 (D): 0.184 0.067 ----- -0.737 -0.400 0.123 RESID 68 (S): -0.862 -0.094 ----- -0.614 1.035 -0.177 RESID 69 (A): -1.547 0.031 ----- 0.059 -1.336 0.179 RESID 70 (F): 2.324 -0.156 ----- 1.270 -1.891 0.484 RESID 71 (Y): -1.691 -0.452 ----- -0.414 -1.126 -0.241 RESID 72 (T): -1.400 -0.490 ----- -0.489 0.592 -1.101 RESID 73 (W): 0.616 -0.330 ----- 1.006 -0.132 -0.195 RESID 74 (L): -0.181 -0.424 ----- 0.327 -0.107 0.522 RESID 75 (Y): 1.645 -0.357 ----- -1.177 -1.204 0.935 RESID 76 (R): 1.071 -0.289 ----- 2.557 -2.173 -0.164 RESID 77 (I): -0.026 -0.319 ----- 1.998 1.026 -0.497 RESID 78 (A): 2.279 -0.459 ----- 0.758 -0.309 1.175 RESID 79 (V): 0.414 -0.463 ----- 2.458 -0.452 0.782 RESID 80 (N): 0.103 -0.328 ----- 0.495 -0.212 0.069 RESID 81 (T): 0.360 -0.402 ----- 1.071 -0.715 0.687 RESID 82 (A): 0.563 -0.249 ----- 0.191 -0.209 0.539 RESID 83 (K): -0.923 0.100 ----- -2.980 -0.518 0.541 RESID 84 (N): -1.242 -0.032 ----- -0.378 -0.089 0.101 RESID 85 (Y): 2.221 -0.107 ----- -0.534 -0.738 0.119 RESID 86 (L): 1.349 -0.135 ----- -0.040 -0.398 0.008 RESID 87 (V): 4.116 -0.217 ----- 0.538 1.227 0.298 RESID 88 (A): 0.682 -0.008 ----- -0.826 -0.227 0.554 RESID 89 (Q): 1.391 -0.390 ----- 0.011 -0.224 0.400 RESID 90 (G): 0.730 ----- ----- -0.172 ----- 0.267 RESID 91 (R): 2.313 -0.237 ----- 0.996 0.299 0.296 RESID 92 (R): -0.486 0.098 ----- -1.756 0.810 0.212 RESID 93 (L): 4.947 -0.432 ----- 1.475 -0.213 0.547 RESID 94 (E): 1.065 -0.023 ----- -1.202 -2.001 0.580 RESID 95 (L): 6.296 0.337 ----- -2.116 0.914 -0.126 RESID 96 (V): 9.871 -0.259 ----- -3.626 -1.427 0.157 RESID 97 (P): ----- -0.265 ----- 0.036 -0.379 ----- RESID 98 (R): 0.397 ----- ----- 3.529 0.388 -0.098 RESID 99 (G): 1.075 ----- ----- 2.900 ----- -0.269 RESID 100 (S): 2.056 ----- ----- 3.442 2.107 -0.329 RESID 101 (H): 0.440 ----- ----- 8.812 4.540 -0.596 RESID 102 (H): 5.090 ----- ----- 2.995 0.241 0.599 RESID 103 (H): 0.571 ----- ----- 2.510 3.427 0.435 RESID 104 (H): 11.926 ----- ----- 2.826 5.893 0.096 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 98 Average Difference: -0.520 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 98 Average Difference: 0.136 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.718 ppm Count: 101 Average Difference: -0.464 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 96 Average Difference: 0.229 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 98 Average Difference: -0.180 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 114.661 7.175 RESID 4 (Q): HA 4.292 4.292 3.982 0.310 RESID 4 (Q): CA 56.432 56.432 57.318 -0.886 RESID 4 (Q): CB 30.169 30.169 27.537 2.632 RESID 4 (Q): H 8.497 8.497 8.242 0.255 RESID 5 (L): N 124.114 124.114 118.090 6.024 RESID 5 (L): HA 4.534 4.534 4.749 -0.215 RESID 5 (L): CA 53.594 53.594 53.941 -0.347 RESID 5 (L): CB 41.733 41.733 45.138 -3.405 RESID 5 (L): H 8.542 8.542 7.414 1.128 RESID 6 (T): N 114.474 114.474 112.369 2.105 RESID 6 (T): HA 4.322 4.322 4.689 -0.367 RESID 6 (T): CA 60.949 60.949 60.717 0.232 RESID 6 (T): CB 70.373 70.373 71.466 -1.093 RESID 6 (T): H 7.954 7.954 8.095 -0.141 RESID 7 (D): N 120.521 120.521 121.471 -0.950 RESID 7 (D): HA 4.082 4.082 4.112 -0.030 RESID 7 (D): CA 57.440 57.440 57.170 0.270 RESID 7 (D): CB 39.539 39.539 40.439 -0.900 RESID 7 (D): H 8.937 8.937 8.992 -0.055 RESID 8 (Q): N 116.091 116.091 119.085 -2.994 RESID 8 (Q): HA 3.819 3.819 4.110 -0.291 RESID 8 (Q): CA 59.484 59.484 58.809 0.675 RESID 8 (Q): CB 27.807 27.807 28.327 -0.520 RESID 8 (Q): H 8.410 8.410 8.432 -0.022 RESID 9 (V): N 120.140 120.140 119.349 0.791 RESID 9 (V): HA 3.706 3.706 3.975 -0.269 RESID 9 (V): CA 65.917 65.917 63.836 2.081 RESID 9 (V): CB 31.328 31.328 31.803 -0.475 RESID 9 (V): H 7.410 7.410 7.570 -0.160 RESID 10 (L): N 119.430 119.430 121.170 -1.740 RESID 10 (L): HA 3.891 3.891 4.092 -0.201 RESID 10 (L): CA 58.097 58.097 58.334 -0.236 RESID 10 (L): CB 41.140 41.140 41.404 -0.264 RESID 10 (L): H 7.752 7.752 8.271 -0.519 RESID 11 (V): N 119.067 119.067 117.988 1.079 RESID 11 (V): HA 3.832 3.832 3.587 0.245 RESID 11 (V): CA 59.388 59.388 65.781 -6.393 RESID 11 (V): CB 31.333 31.333 31.436 -0.103 RESID 11 (V): H 8.597 8.597 7.479 1.118 RESID 12 (E): N 118.911 118.911 120.334 -1.423 RESID 12 (E): HA 4.022 4.022 4.038 -0.016 RESID 12 (E): CA 59.513 59.513 58.956 0.557 RESID 12 (E): CB 28.959 28.959 29.451 -0.492 RESID 12 (E): H 7.849 7.849 7.487 0.362 RESID 13 (R): N 117.446 117.446 119.724 -2.278 RESID 13 (R): HA 4.003 4.003 4.115 -0.112 RESID 13 (R): CA 59.782 59.782 59.351 0.431 RESID 13 (R): CB 27.471 27.471 30.340 -2.869 RESID 13 (R): H 7.964 7.964 8.102 -0.138 RESID 14 (V): N 121.785 121.785 115.423 6.362 RESID 14 (V): HA 3.741 3.741 4.299 -0.558 RESID 14 (V): CA 66.155 66.155 64.535 1.620 RESID 14 (V): CB 31.357 31.357 31.508 -0.151 RESID 14 (V): H 8.408 8.408 7.460 0.948 RESID 15 (Q): N 120.193 120.193 119.515 0.678 RESID 15 (Q): HA 4.058 4.058 4.114 -0.056 RESID 15 (Q): CA 58.467 58.467 57.881 0.586 RESID 15 (Q): CB 28.006 28.006 28.543 -0.537 RESID 15 (Q): H 8.597 8.597 7.548 1.049 RESID 16 (K): N 117.100 117.100 117.410 -0.310 RESID 16 (K): HA 4.358 4.358 4.322 0.036 RESID 16 (K): CA 55.965 55.965 56.098 -0.133 RESID 16 (K): CB 32.208 32.208 32.313 -0.105 RESID 16 (K): H 7.578 7.578 7.479 0.099 RESID 17 (G): N 107.064 107.064 107.658 -0.594 RESID 17 (G): CA 45.276 45.276 44.876 0.400 RESID 17 (G): H 7.908 7.908 7.595 0.313 RESID 18 (D): N 121.345 121.345 123.072 -1.727 RESID 18 (D): HA 4.738 4.738 4.910 -0.172 RESID 18 (D): CA 52.973 52.973 52.912 0.061 RESID 18 (D): CB 40.799 40.799 39.895 0.904 RESID 18 (D): H 8.141 8.141 7.881 0.260 RESID 19 (Q): N 125.111 125.111 125.720 -0.609 RESID 19 (Q): HA 4.131 4.131 4.073 0.058 RESID 19 (Q): CA 58.628 58.628 58.492 0.136 RESID 19 (Q): CB 28.362 28.362 28.913 -0.551 RESID 19 (Q): H 8.442 8.442 8.092 0.350 RESID 20 (K): N 119.275 119.275 117.683 1.592 RESID 20 (K): HA 4.119 4.119 4.138 -0.019 RESID 20 (K): CA 58.550 58.550 58.622 -0.072 RESID 20 (K): CB 31.343 31.343 31.711 -0.368 RESID 20 (K): H 8.327 8.327 8.322 0.005 RESID 21 (A): N 121.620 121.620 120.922 0.698 RESID 21 (A): HA 3.993 3.993 4.277 -0.284 RESID 21 (A): CA 54.323 54.323 54.013 0.310 RESID 21 (A): CB 18.569 18.569 18.344 0.225 RESID 21 (A): H 7.494 7.494 7.895 -0.401 RESID 22 (F): N 117.609 117.609 120.254 -2.645 RESID 22 (F): HA 4.038 4.038 4.221 -0.183 RESID 22 (F): CA 61.597 61.597 60.519 1.078 RESID 22 (F): CB 38.194 38.194 39.782 -1.588 RESID 22 (F): H 7.762 7.762 7.970 -0.208 RESID 23 (N): N 115.810 115.810 118.820 -3.010 RESID 23 (N): HA 4.170 4.170 4.227 -0.057 RESID 23 (N): CA 56.208 56.208 56.587 -0.379 RESID 23 (N): CB 37.887 37.887 38.441 -0.554 RESID 23 (N): H 7.737 7.737 7.979 -0.242 RESID 24 (L): N 117.795 117.795 118.688 -0.893 RESID 24 (L): HA 4.010 4.010 4.104 -0.094 RESID 24 (L): CA 57.733 57.733 56.692 1.041 RESID 24 (L): CB 41.369 41.369 41.916 -0.548 RESID 24 (L): H 7.385 7.385 7.422 -0.037 RESID 25 (L): N 120.574 120.574 120.443 0.131 RESID 25 (L): HA 3.961 3.961 4.278 -0.317 RESID 25 (L): CA 57.770 57.770 57.708 0.062 RESID 25 (L): CB 41.646 41.646 42.194 -0.548 RESID 25 (L): H 7.115 7.115 7.216 -0.101 RESID 26 (V): N 119.626 119.626 116.305 3.321 RESID 26 (V): HA 2.843 2.843 3.437 -0.594 RESID 26 (V): CA 65.743 65.743 65.421 0.322 RESID 26 (V): CB 30.577 30.577 29.712 0.865 RESID 26 (V): H 7.513 7.513 7.994 -0.481 RESID 27 (V): N 117.230 117.230 119.800 -2.570 RESID 27 (V): HA 3.554 3.554 3.770 -0.216 RESID 27 (V): CA 65.759 65.759 64.968 0.791 RESID 27 (V): CB 31.638 31.638 31.264 0.374 RESID 27 (V): H 7.822 7.822 7.359 0.463 RESID 28 (R): N 118.438 118.438 119.205 -0.767 RESID 28 (R): HA 3.898 3.898 4.045 -0.147 RESID 28 (R): CA 58.939 58.939 59.184 -0.245 RESID 28 (R): CB 30.990 30.990 30.106 0.884 RESID 28 (R): H 7.547 7.547 7.518 0.029 RESID 29 (Y): N 112.829 112.829 115.891 -3.062 RESID 29 (Y): HA 4.844 4.844 4.756 0.088 RESID 29 (Y): CA 60.998 60.998 59.401 1.597 RESID 29 (Y): CB 40.847 40.847 38.015 2.832 RESID 29 (Y): H 7.791 7.791 7.471 0.320 RESID 30 (Q): N 123.084 123.084 121.236 1.848 RESID 30 (Q): HA 4.152 4.152 4.405 -0.253 RESID 30 (Q): CA 61.284 61.284 59.589 1.695 RESID 30 (Q): CB 26.877 26.877 28.564 -1.687 RESID 30 (Q): H 9.056 9.056 8.232 0.824 RESID 31 (H): N 122.297 122.297 118.086 4.211 RESID 31 (H): HA 4.476 4.476 4.513 -0.037 RESID 31 (H): CA 59.280 59.280 59.050 0.230 RESID 31 (H): CB 29.558 29.558 30.116 -0.558 RESID 31 (H): H 8.486 8.486 8.310 0.176 RESID 32 (K): N 122.300 122.300 118.912 3.388 RESID 32 (K): HA 4.081 4.081 4.068 0.013 RESID 32 (K): CA 58.919 58.919 59.409 -0.490 RESID 32 (K): CB 32.569 32.569 32.943 -0.374 RESID 32 (K): H 7.801 7.801 8.041 -0.240 RESID 33 (V): N 119.668 119.668 115.685 3.983 RESID 33 (V): HA 3.480 3.480 3.989 -0.509 RESID 33 (V): CA 66.912 66.912 64.969 1.942 RESID 33 (V): CB 31.020 31.020 31.105 -0.085 RESID 33 (V): H 8.773 8.773 8.696 0.077 RESID 34 (A): N 122.504 122.504 123.065 -0.561 RESID 34 (A): HA 3.766 3.766 4.012 -0.246 RESID 34 (A): CA 55.657 55.657 54.763 0.895 RESID 34 (A): CB 17.538 17.538 17.990 -0.452 RESID 34 (A): H 8.489 8.489 7.677 0.812 RESID 35 (S): N 113.320 113.320 113.982 -0.662 RESID 35 (S): HA 4.071 4.071 4.143 -0.072 RESID 35 (S): CA 61.635 61.635 60.920 0.715 RESID 35 (S): CB 62.638 62.638 62.863 -0.225 RESID 35 (S): H 7.903 7.903 7.459 0.444 RESID 36 (L): N 122.623 122.623 119.033 3.590 RESID 36 (L): HA 4.080 4.080 4.380 -0.300 RESID 36 (L): CA 57.752 57.752 57.708 0.044 RESID 36 (L): CB 42.334 42.334 41.761 0.573 RESID 36 (L): H 7.518 7.518 7.472 0.046 RESID 37 (V): N 113.939 113.939 119.023 -5.084 RESID 37 (V): HA 3.751 3.751 4.164 -0.413 RESID 37 (V): CA 65.776 65.776 64.179 1.597 RESID 37 (V): CB 31.320 31.320 31.441 -0.121 RESID 37 (V): H 8.596 8.596 8.297 0.299 RESID 38 (S): N 116.049 116.049 115.379 0.670 RESID 38 (S): HA 4.265 4.265 4.365 -0.100 RESID 38 (S): CA 60.714 60.714 59.733 0.981 RESID 38 (S): CB 63.063 63.063 62.717 0.346 RESID 38 (S): H 8.179 8.179 7.603 0.576 RESID 39 (R): N 118.931 118.931 118.337 0.594 RESID 39 (R): HA 4.022 4.022 4.076 -0.054 RESID 39 (R): CA 57.401 57.401 57.218 0.183 RESID 39 (R): CB 29.566 29.566 30.248 -0.682 RESID 39 (R): H 7.292 7.292 7.285 0.007 RESID 40 (Y): N 114.038 114.038 116.604 -2.566 RESID 40 (Y): HA 4.502 4.502 4.663 -0.161 RESID 40 (Y): CA 58.976 58.976 58.362 0.614 RESID 40 (Y): CB 42.285 42.285 41.207 1.078 RESID 40 (Y): H 7.809 7.809 7.649 0.160 RESID 41 (V): N 112.714 112.714 112.536 0.178 RESID 41 (V): HA 4.907 4.907 4.745 0.162 RESID 41 (V): CA 57.713 57.713 58.285 -0.571 RESID 41 (V): CB 32.855 32.855 34.437 -1.582 RESID 41 (V): H 7.353 7.353 7.517 -0.164 RESID 42 (P): HA 4.421 4.421 4.658 -0.237 RESID 42 (P): CA 62.479 62.479 62.642 -0.163 RESID 42 (P): CB 32.542 32.542 32.833 -0.291 RESID 43 (S): N 116.960 116.960 114.429 2.531 RESID 43 (S): HA 4.021 4.021 4.239 -0.218 RESID 43 (S): CA 61.940 61.940 59.782 2.158 RESID 43 (S): CB 58.147 58.147 62.897 -4.750 RESID 43 (S): H 8.647 8.647 8.511 0.136 RESID 44 (G): N 107.725 107.725 108.234 -0.509 RESID 44 (G): CA 46.165 46.165 45.623 0.542 RESID 44 (G): H 8.839 8.839 8.200 0.639 RESID 45 (D): N 117.523 117.523 119.719 -2.196 RESID 45 (D): HA 4.881 4.881 4.794 0.087 RESID 45 (D): CA 54.731 54.731 54.050 0.681 RESID 45 (D): CB 42.329 42.329 42.604 -0.275 RESID 45 (D): H 7.763 7.763 7.872 -0.109 RESID 46 (V): N 119.354 119.354 121.792 -2.438 RESID 46 (V): HA 3.251 3.251 3.931 -0.680 RESID 46 (V): CA 68.653 68.653 66.428 2.225 RESID 46 (V): CB 29.555 29.555 31.020 -1.464 RESID 46 (V): H 7.184 7.184 7.722 -0.538 RESID 47 (P): HA 4.134 4.134 4.321 -0.187 RESID 47 (P): CA 66.325 66.325 65.615 0.710 RESID 47 (P): CB 30.646 30.646 31.398 -0.752 RESID 48 (D): N 116.915 116.915 118.476 -1.561 RESID 48 (D): HA 4.406 4.406 4.487 -0.081 RESID 48 (D): CA 57.138 57.138 56.331 0.807 RESID 48 (D): CB 40.514 40.514 40.825 -0.312 RESID 48 (D): H 7.504 7.504 7.684 -0.180 RESID 49 (V): N 121.927 121.927 119.736 2.191 RESID 49 (V): HA 3.343 3.343 3.563 -0.220 RESID 49 (V): CA 66.090 66.090 65.892 0.198 RESID 49 (V): CB 30.616 30.616 31.587 -0.971 RESID 49 (V): H 7.759 7.759 7.321 0.438 RESID 50 (V): N 120.541 120.541 120.009 0.532 RESID 50 (V): HA 3.230 3.230 3.331 -0.101 RESID 50 (V): CA 67.236 67.236 66.440 0.796 RESID 50 (V): CB 31.468 31.468 31.475 -0.007 RESID 50 (V): H 8.706 8.706 7.558 1.148 RESID 51 (Q): N 116.338 116.338 119.466 -3.128 RESID 51 (Q): HA 4.228 4.228 4.110 0.118 RESID 51 (Q): CA 59.226 59.226 59.221 0.006 RESID 51 (Q): CB 28.364 28.364 28.638 -0.274 RESID 51 (Q): H 7.753 7.753 7.520 0.233 RESID 52 (E): N 119.610 119.610 119.984 -0.374 RESID 52 (E): HA 4.093 4.093 4.110 -0.017 RESID 52 (E): CA 59.077 59.077 58.932 0.145 RESID 52 (E): CB 28.924 28.924 29.549 -0.625 RESID 52 (E): H 7.980 7.980 8.170 -0.190 RESID 53 (A): N 121.821 121.821 121.389 0.432 RESID 53 (A): HA 3.914 3.914 4.162 -0.248 RESID 53 (A): CA 55.080 55.080 54.718 0.362 RESID 53 (A): CB 16.773 16.773 18.290 -1.517 RESID 53 (A): H 8.710 8.710 7.663 1.047 RESID 54 (F): N 114.149 114.149 117.767 -3.618 RESID 54 (F): HA 4.449 4.449 4.684 -0.235 RESID 54 (F): CA 63.361 63.361 59.157 4.204 RESID 54 (F): CB 38.747 38.747 39.019 -0.272 RESID 54 (F): H 8.039 8.039 7.266 0.773 RESID 55 (I): N 122.502 122.502 120.557 1.945 RESID 55 (I): HA 3.956 3.956 3.793 0.163 RESID 55 (I): CA 64.891 64.891 65.624 -0.733 RESID 55 (I): CB 37.487 37.487 37.905 -0.418 RESID 55 (I): H 8.213 8.213 8.591 -0.378 RESID 56 (K): N 120.433 120.433 120.087 0.346 RESID 56 (K): HA 3.879 3.879 4.170 -0.291 RESID 56 (K): CA 59.203 59.203 59.036 0.167 RESID 56 (K): CB 31.382 31.382 32.593 -1.211 RESID 56 (K): H 8.500 8.500 8.226 0.274 RESID 57 (A): N 121.318 121.318 122.552 -1.234 RESID 57 (A): HA 4.023 4.023 4.155 -0.132 RESID 57 (A): CA 54.768 54.768 55.138 -0.370 RESID 57 (A): CB 17.986 17.986 18.668 -0.682 RESID 57 (A): H 8.542 8.542 7.868 0.674 RESID 58 (Y): N 117.483 117.483 119.334 -1.851 RESID 58 (Y): HA 3.629 3.629 3.845 -0.216 RESID 58 (Y): CA 61.601 61.601 61.677 -0.076 RESID 58 (Y): CB 37.707 37.707 38.265 -0.558 RESID 58 (Y): H 8.447 8.447 8.010 0.437 RESID 59 (R): N 116.176 116.176 117.692 -1.516 RESID 59 (R): HA 3.896 3.896 4.059 -0.163 RESID 59 (R): CA 58.265 58.265 58.247 0.018 RESID 59 (R): CB 30.045 30.045 30.213 -0.168 RESID 59 (R): H 8.128 8.128 7.858 0.270 RESID 60 (A): N 119.750 119.750 120.989 -1.239 RESID 60 (A): HA 4.773 4.773 4.579 0.194 RESID 60 (A): CA 51.517 51.517 52.741 -1.224 RESID 60 (A): CB 19.135 19.135 19.624 -0.489 RESID 60 (A): H 7.881 7.881 7.736 0.145 RESID 61 (L): N 124.006 124.006 121.417 2.589 RESID 61 (L): HA 4.100 4.100 4.005 0.095 RESID 61 (L): CA 58.031 58.031 56.953 1.079 RESID 61 (L): CB 42.026 42.026 41.964 0.062 RESID 61 (L): H 7.582 7.582 8.248 -0.666 RESID 62 (D): N 117.570 117.570 118.547 -0.977 RESID 62 (D): HA 4.326 4.326 4.289 0.037 RESID 62 (D): CA 56.466 56.466 56.239 0.227 RESID 62 (D): CB 39.677 39.677 40.672 -0.995 RESID 62 (D): H 8.503 8.503 7.839 0.664 RESID 63 (S): N 112.949 112.949 111.352 1.597 RESID 63 (S): HA 4.451 4.451 4.463 -0.012 RESID 63 (S): CA 58.356 58.356 57.098 1.258 RESID 63 (S): CB 64.568 64.568 64.004 0.564 RESID 63 (S): H 8.295 8.295 7.518 0.777 RESID 64 (F): N 124.863 124.863 123.879 0.984 RESID 64 (F): HA 4.171 4.171 4.081 0.090 RESID 64 (F): CA 57.702 57.702 59.023 -1.321 RESID 64 (F): CB 37.881 37.881 38.919 -1.038 RESID 64 (F): H 7.564 7.564 7.506 0.058 RESID 65 (R): N 127.111 127.111 124.529 2.582 RESID 65 (R): HA 4.195 4.195 4.240 -0.045 RESID 65 (R): CA 54.515 54.515 55.356 -0.841 RESID 65 (R): CB 30.465 30.465 30.859 -0.394 RESID 65 (R): H 8.242 8.242 7.803 0.439 RESID 66 (G): N 104.341 104.341 108.308 -3.967 RESID 66 (G): CA 46.157 46.157 45.463 0.694 RESID 66 (G): H 5.936 5.936 6.554 -0.618 RESID 67 (D): N 117.451 117.451 117.994 -0.543 RESID 67 (D): HA 4.370 4.370 4.466 -0.096 RESID 67 (D): CA 53.900 53.900 55.525 -1.625 RESID 67 (D): CB 39.634 39.634 39.987 -0.353 RESID 67 (D): H 8.128 8.128 8.105 0.023 RESID 68 (S): N 112.731 112.731 110.501 2.230 RESID 68 (S): HA 4.545 4.545 4.519 0.026 RESID 68 (S): CA 56.581 56.581 59.004 -2.423 RESID 68 (S): CB 66.045 66.045 65.056 0.989 RESID 68 (S): H 7.584 7.584 7.929 -0.345 RESID 69 (A): N 122.244 122.244 123.431 -1.187 RESID 69 (A): HA 4.420 4.420 4.409 0.011 RESID 69 (A): CA 52.389 52.389 51.768 0.621 RESID 69 (A): CB 18.257 18.257 18.766 -0.509 RESID 69 (A): H 8.469 8.469 7.808 0.661 RESID 70 (F): N 125.361 125.361 121.756 3.605 RESID 70 (F): HA 3.899 3.899 3.753 0.146 RESID 70 (F): CA 61.855 61.855 61.000 0.855 RESID 70 (F): CB 38.164 38.164 39.499 -1.335 RESID 70 (F): H 9.250 9.250 8.752 0.498 RESID 71 (Y): N 114.896 114.896 115.753 -0.857 RESID 71 (Y): HA 3.247 3.247 3.670 -0.423 RESID 71 (Y): CA 60.095 60.095 60.826 -0.731 RESID 71 (Y): CB 35.773 35.773 36.590 -0.817 RESID 71 (Y): H 8.315 8.315 8.295 0.020 RESID 72 (T): N 115.281 115.281 116.831 -1.550 RESID 72 (T): HA 3.477 3.477 3.813 -0.336 RESID 72 (T): CA 65.532 65.532 66.239 -0.707 RESID 72 (T): CB 68.433 68.433 68.049 0.384 RESID 72 (T): H 5.906 5.906 6.780 -0.874 RESID 73 (W): N 123.677 123.677 122.649 1.028 RESID 73 (W): HA 3.905 3.905 4.364 -0.459 RESID 73 (W): CA 61.371 61.371 60.520 0.851 RESID 73 (W): CB 28.997 28.997 29.619 -0.622 RESID 73 (W): H 7.083 7.083 7.678 -0.595 RESID 74 (L): N 120.351 120.351 120.569 -0.218 RESID 74 (L): HA 3.217 3.217 3.751 -0.534 RESID 74 (L): CA 56.839 56.839 56.214 0.625 RESID 74 (L): CB 41.119 41.119 41.322 -0.203 RESID 74 (L): H 8.175 8.175 7.477 0.698 RESID 75 (Y): N 118.772 118.772 116.951 1.821 RESID 75 (Y): HA 3.886 3.886 4.133 -0.247 RESID 75 (Y): CA 58.091 58.091 58.879 -0.788 RESID 75 (Y): CB 36.073 36.073 37.363 -1.290 RESID 75 (Y): H 8.632 8.632 7.950 0.682 RESID 76 (R): N 118.716 118.716 116.870 1.846 RESID 76 (R): HA 3.811 3.811 4.091 -0.280 RESID 76 (R): CA 59.508 59.508 57.117 2.391 RESID 76 (R): CB 27.174 27.174 29.409 -2.235 RESID 76 (R): H 7.322 7.322 7.462 -0.140 RESID 77 (I): N 119.825 119.825 119.955 -0.130 RESID 77 (I): HA 3.410 3.410 3.706 -0.296 RESID 77 (I): CA 64.284 64.284 62.843 1.441 RESID 77 (I): CB 37.244 37.244 36.454 0.790 RESID 77 (I): H 6.962 6.962 7.362 -0.400 RESID 78 (A): N 125.399 125.399 123.036 2.363 RESID 78 (A): HA 3.606 3.606 4.020 -0.414 RESID 78 (A): CA 55.641 55.641 54.970 0.671 RESID 78 (A): CB 18.236 18.236 18.359 -0.123 RESID 78 (A): H 8.718 8.718 7.568 1.150 RESID 79 (V): N 117.922 117.922 117.714 0.208 RESID 79 (V): HA 3.068 3.068 3.543 -0.475 RESID 79 (V): CA 67.057 67.057 64.493 2.564 RESID 79 (V): CB 31.370 31.370 31.407 -0.037 RESID 79 (V): H 8.312 8.312 7.497 0.815 RESID 80 (N): N 117.896 117.896 117.940 -0.044 RESID 80 (N): HA 4.170 4.170 4.556 -0.386 RESID 80 (N): CA 56.242 56.242 55.593 0.649 RESID 80 (N): CB 37.888 37.888 38.059 -0.171 RESID 80 (N): H 7.845 7.845 7.777 0.068 RESID 81 (T): N 116.982 116.982 117.153 -0.171 RESID 81 (T): HA 3.769 3.769 4.165 -0.396 RESID 81 (T): CA 66.887 66.887 66.018 0.869 RESID 81 (T): CB 68.135 68.135 68.513 -0.378 RESID 81 (T): H 8.199 8.199 7.679 0.520 RESID 82 (A): N 124.705 124.705 124.578 0.127 RESID 82 (A): HA 3.800 3.800 4.015 -0.215 RESID 82 (A): CA 55.079 55.079 55.121 -0.042 RESID 82 (A): CB 18.012 18.012 18.170 -0.158 RESID 82 (A): H 8.104 8.104 7.698 0.406 RESID 83 (K): N 115.777 115.777 116.417 -0.640 RESID 83 (K): HA 4.165 4.165 4.045 0.120 RESID 83 (K): CA 56.256 56.256 59.304 -3.048 RESID 83 (K): CB 31.906 31.906 32.389 -0.483 RESID 83 (K): H 8.257 8.257 7.654 0.603 RESID 84 (N): N 116.514 116.514 118.025 -1.511 RESID 84 (N): HA 4.494 4.494 4.540 -0.046 RESID 84 (N): CA 55.013 55.013 55.461 -0.448 RESID 84 (N): CB 38.672 38.672 38.777 -0.105 RESID 84 (N): H 7.770 7.770 7.638 0.132 RESID 85 (Y): N 122.857 122.857 120.898 1.959 RESID 85 (Y): HA 4.154 4.154 4.211 -0.057 RESID 85 (Y): CA 61.126 61.126 61.569 -0.443 RESID 85 (Y): CB 38.175 38.175 38.761 -0.586 RESID 85 (Y): H 7.895 7.895 8.016 -0.121 RESID 86 (L): N 119.289 119.289 116.955 2.334 RESID 86 (L): HA 4.014 4.014 4.047 -0.033 RESID 86 (L): CA 57.177 57.177 57.176 0.001 RESID 86 (L): CB 41.702 41.702 42.237 -0.535 RESID 86 (L): H 7.790 7.790 7.706 0.084 RESID 87 (V): N 118.882 118.882 115.475 3.407 RESID 87 (V): HA 3.789 3.789 4.013 -0.224 RESID 87 (V): CA 64.856 64.856 64.584 0.272 RESID 87 (V): CB 31.934 31.934 30.899 1.035 RESID 87 (V): H 7.680 7.680 7.403 0.277 RESID 88 (A): N 123.754 123.754 122.526 1.228 RESID 88 (A): HA 4.085 4.085 4.199 -0.114 RESID 88 (A): CA 53.879 53.879 54.785 -0.906 RESID 88 (A): CB 18.287 18.287 18.371 -0.084 RESID 88 (A): H 7.972 7.972 7.618 0.354 RESID 89 (Q): N 116.479 116.479 114.972 1.507 RESID 89 (Q): HA 4.042 4.042 4.367 -0.325 RESID 89 (Q): CA 56.515 56.515 56.425 0.090 RESID 89 (Q): CB 29.054 29.054 29.870 -0.816 RESID 89 (Q): H 7.946 7.946 7.707 0.239 RESID 90 (G): N 107.603 107.603 108.709 -1.106 RESID 90 (G): CA 45.563 45.563 45.741 -0.178 RESID 90 (G): H 7.999 7.999 7.702 0.297 RESID 91 (R): N 119.511 119.511 117.791 1.720 RESID 91 (R): HA 4.278 4.278 4.480 -0.202 RESID 91 (R): CA 55.967 55.967 55.754 0.213 RESID 91 (R): CB 31.151 31.151 30.437 0.714 RESID 91 (R): H 7.837 7.837 7.378 0.459 RESID 92 (R): N 120.571 120.571 118.697 1.874 RESID 92 (R): HA 4.229 4.229 4.320 -0.091 RESID 92 (R): CA 56.322 56.322 57.256 -0.934 RESID 92 (R): CB 30.481 30.481 30.303 0.178 RESID 92 (R): H 8.035 8.035 7.718 0.317 RESID 93 (L): N 122.014 122.014 118.012 4.002 RESID 93 (L): HA 4.219 4.219 4.473 -0.254 RESID 93 (L): CA 56.360 56.360 55.212 1.148 RESID 93 (L): CB 42.290 42.290 43.873 -1.583 RESID 93 (L): H 8.136 8.136 7.588 0.548 RESID 94 (E): N 120.835 120.835 120.708 0.127 RESID 94 (E): HA 4.238 4.238 4.462 -0.224 RESID 94 (E): CA 56.275 56.275 56.452 -0.177 RESID 94 (E): CB 29.198 29.198 30.266 -1.068 RESID 94 (E): H 8.212 8.212 8.105 0.107 RESID 95 (L): N 122.207 122.207 124.990 -2.783 RESID 95 (L): HA 4.289 4.289 4.564 -0.275 RESID 95 (L): CA 55.350 55.350 54.468 0.882 RESID 95 (L): CB 42.072 42.072 42.597 -0.525 RESID 95 (L): H 8.055 8.055 8.596 -0.541 RESID 96 (V): N 121.465 121.465 114.513 6.952 RESID 96 (V): HA 4.287 4.287 4.681 -0.394 RESID 96 (V): CA 55.222 55.222 59.038 -3.817 RESID 96 (V): CB 32.434 32.434 33.076 -0.642 RESID 96 (V): H 7.862 7.862 7.431 0.431 RESID 97 (P): HA 4.350 4.350 4.726 -0.376 RESID 97 (P): CA 63.059 63.059 62.730 0.329 RESID 97 (P): CB 31.840 31.840 33.046 -1.206 RESID 98 (R): N 121.912 121.912 118.739 3.173 RESID 98 (R): CA 59.001 59.001 56.763 2.238 RESID 98 (R): CB 33.200 33.200 30.490 2.710 RESID 98 (R): H 8.432 8.432 8.997 -0.565 RESID 99 (G): N 109.968 109.968 108.141 1.827 RESID 99 (G): CA 47.700 47.700 44.459 3.241 RESID 99 (G): H 8.430 8.430 7.868 0.562 RESID 100 (S): N 115.520 115.520 114.548 0.972 RESID 100 (S): CA 60.831 60.831 56.862 3.969 RESID 100 (S): CB 66.378 66.378 64.006 2.372 RESID 100 (S): H 8.115 8.115 8.259 -0.144 RESID 101 (H): N 121.084 121.084 119.336 1.748 RESID 101 (H): CA 64.846 64.846 56.347 8.499 RESID 101 (H): CB 35.097 35.097 29.965 5.132 RESID 101 (H): H 8.090 8.090 8.687 -0.597 RESID 102 (H): N 123.773 123.773 119.378 4.395 RESID 102 (H): CA 58.566 58.566 56.101 2.465 RESID 102 (H): CB 32.746 32.746 31.596 1.150 RESID 102 (H): H 8.332 8.332 7.408 0.924 RESID 103 (H): N 120.819 120.819 120.097 0.722 RESID 103 (H): CA 58.566 58.566 55.105 3.461 RESID 103 (H): CB 32.746 32.746 31.413 1.333 RESID 103 (H): H 8.234 8.234 7.839 0.395 RESID 104 (H): N 125.271 125.271 118.313 6.958 RESID 104 (H): CA 59.771 59.771 54.881 4.890 RESID 104 (H): CB 32.682 32.682 31.891 0.791 RESID 104 (H): H 8.032 8.032 7.687 0.345 N HA C CA CB H RESID 5 (L): 6.024 -0.215 ----- -0.347 -3.405 1.128 RESID 6 (T): 2.105 -0.367 ----- 0.232 -1.093 -0.141 RESID 7 (D): -0.950 -0.030 ----- 0.270 -0.900 -0.055 RESID 8 (Q): -2.994 -0.291 ----- 0.675 -0.520 -0.022 RESID 9 (V): 0.791 -0.269 ----- 2.081 -0.475 -0.160 RESID 10 (L): -1.740 -0.201 ----- -0.236 -0.264 -0.519 RESID 11 (V): 1.079 0.245 ----- -6.393 -0.103 1.118 RESID 12 (E): -1.423 -0.016 ----- 0.557 -0.492 0.362 RESID 13 (R): -2.278 -0.112 ----- 0.431 -2.869 -0.138 RESID 14 (V): 6.362 -0.558 ----- 1.620 -0.151 0.948 RESID 15 (Q): 0.678 -0.056 ----- 0.586 -0.537 1.049 RESID 16 (K): -0.310 0.036 ----- -0.133 -0.105 0.099 RESID 17 (G): -0.594 ----- ----- 0.400 ----- 0.313 RESID 18 (D): -1.727 -0.172 ----- 0.061 0.904 0.260 RESID 19 (Q): -0.609 0.058 ----- 0.136 -0.551 0.350 RESID 20 (K): 1.592 -0.019 ----- -0.072 -0.368 0.005 RESID 21 (A): 0.698 -0.284 ----- 0.310 0.225 -0.401 RESID 22 (F): -2.645 -0.183 ----- 1.078 -1.588 -0.208 RESID 23 (N): -3.010 -0.057 ----- -0.379 -0.554 -0.242 RESID 24 (L): -0.893 -0.094 ----- 1.041 -0.548 -0.037 RESID 25 (L): 0.131 -0.317 ----- 0.062 -0.548 -0.101 RESID 26 (V): 3.321 -0.594 ----- 0.322 0.865 -0.481 RESID 27 (V): -2.570 -0.216 ----- 0.791 0.374 0.463 RESID 28 (R): -0.767 -0.147 ----- -0.245 0.884 0.029 RESID 29 (Y): -3.062 0.088 ----- 1.597 2.832 0.320 RESID 30 (Q): 1.848 -0.253 ----- 1.695 -1.687 0.824 RESID 31 (H): 4.211 -0.037 ----- 0.230 -0.558 0.176 RESID 32 (K): 3.388 0.013 ----- -0.490 -0.374 -0.240 RESID 33 (V): 3.983 -0.509 ----- 1.942 -0.085 0.077 RESID 34 (A): -0.561 -0.246 ----- 0.895 -0.452 0.812 RESID 35 (S): -0.662 -0.072 ----- 0.715 -0.225 0.444 RESID 36 (L): 3.590 -0.300 ----- 0.044 0.573 0.046 RESID 37 (V): -5.084 -0.413 ----- 1.597 -0.121 0.299 RESID 38 (S): 0.670 -0.100 ----- 0.981 0.346 0.576 RESID 39 (R): 0.594 -0.054 ----- 0.183 -0.682 0.007 RESID 40 (Y): -2.566 -0.161 ----- 0.614 1.078 0.160 RESID 41 (V): 0.178 0.162 ----- -0.571 -1.582 -0.164 RESID 42 (P): ----- -0.237 ----- -0.163 -0.291 ----- RESID 43 (S): 2.531 -0.218 ----- 2.158 -4.750 0.136 RESID 44 (G): -0.509 ----- ----- 0.542 ----- 0.639 RESID 45 (D): -2.196 0.087 ----- 0.681 -0.275 -0.109 RESID 46 (V): -2.438 -0.680 ----- 2.225 -1.464 -0.538 RESID 47 (P): ----- -0.187 ----- 0.710 -0.752 ----- RESID 48 (D): -1.561 -0.081 ----- 0.807 -0.312 -0.180 RESID 49 (V): 2.191 -0.220 ----- 0.198 -0.971 0.438 RESID 50 (V): 0.532 -0.101 ----- 0.796 -0.007 1.148 RESID 51 (Q): -3.128 0.118 ----- 0.006 -0.274 0.233 RESID 52 (E): -0.374 -0.017 ----- 0.145 -0.625 -0.190 RESID 53 (A): 0.432 -0.248 ----- 0.362 -1.517 1.047 RESID 54 (F): -3.618 -0.235 ----- 4.204 -0.272 0.773 RESID 55 (I): 1.945 0.163 ----- -0.733 -0.418 -0.378 RESID 56 (K): 0.346 -0.291 ----- 0.167 -1.211 0.274 RESID 57 (A): -1.234 -0.132 ----- -0.370 -0.682 0.674 RESID 58 (Y): -1.851 -0.216 ----- -0.076 -0.558 0.437 RESID 59 (R): -1.516 -0.163 ----- 0.018 -0.168 0.270 RESID 60 (A): -1.239 0.194 ----- -1.224 -0.489 0.145 RESID 61 (L): 2.589 0.095 ----- 1.079 0.062 -0.666 RESID 62 (D): -0.977 0.037 ----- 0.227 -0.995 0.664 RESID 63 (S): 1.597 -0.012 ----- 1.258 0.564 0.777 RESID 64 (F): 0.984 0.090 ----- -1.321 -1.038 0.058 RESID 65 (R): 2.582 -0.045 ----- -0.841 -0.394 0.439 RESID 66 (G): -3.967 ----- ----- 0.694 ----- -0.618 RESID 67 (D): -0.543 -0.096 ----- -1.625 -0.353 0.023 RESID 68 (S): 2.230 0.026 ----- -2.423 0.989 -0.345 RESID 69 (A): -1.187 0.011 ----- 0.621 -0.509 0.661 RESID 70 (F): 3.605 0.146 ----- 0.855 -1.335 0.498 RESID 71 (Y): -0.857 -0.423 ----- -0.731 -0.817 0.020 RESID 72 (T): -1.550 -0.336 ----- -0.707 0.384 -0.874 RESID 73 (W): 1.028 -0.459 ----- 0.851 -0.622 -0.595 RESID 74 (L): -0.218 -0.534 ----- 0.625 -0.203 0.698 RESID 75 (Y): 1.821 -0.247 ----- -0.788 -1.290 0.682 RESID 76 (R): 1.846 -0.280 ----- 2.391 -2.235 -0.140 RESID 77 (I): -0.130 -0.296 ----- 1.441 0.790 -0.400 RESID 78 (A): 2.363 -0.414 ----- 0.671 -0.123 1.150 RESID 79 (V): 0.208 -0.475 ----- 2.564 -0.037 0.815 RESID 80 (N): -0.044 -0.386 ----- 0.649 -0.171 0.068 RESID 81 (T): -0.171 -0.396 ----- 0.869 -0.378 0.520 RESID 82 (A): 0.127 -0.215 ----- -0.042 -0.158 0.406 RESID 83 (K): -0.640 0.120 ----- -3.048 -0.483 0.603 RESID 84 (N): -1.511 -0.046 ----- -0.448 -0.105 0.132 RESID 85 (Y): 1.959 -0.057 ----- -0.443 -0.586 -0.121 RESID 86 (L): 2.334 -0.033 ----- 0.001 -0.535 0.084 RESID 87 (V): 3.407 -0.224 ----- 0.272 1.035 0.277 RESID 88 (A): 1.228 -0.114 ----- -0.906 -0.084 0.354 RESID 89 (Q): 1.507 -0.325 ----- 0.090 -0.816 0.239 RESID 90 (G): -1.106 ----- ----- -0.178 ----- 0.297 RESID 91 (R): 1.720 -0.202 ----- 0.213 0.714 0.459 RESID 92 (R): 1.874 -0.091 ----- -0.934 0.178 0.317 RESID 93 (L): 4.002 -0.254 ----- 1.148 -1.583 0.548 RESID 94 (E): 0.127 -0.224 ----- -0.177 -1.068 0.107 RESID 95 (L): -2.783 -0.275 ----- 0.882 -0.525 -0.541 RESID 96 (V): 6.952 -0.394 ----- -3.817 -0.642 0.431 RESID 97 (P): ----- -0.376 ----- 0.329 -1.206 ----- RESID 98 (R): 3.173 ----- ----- 2.238 2.710 -0.565 RESID 99 (G): 1.827 ----- ----- 3.241 ----- 0.562 RESID 100 (S): 0.972 ----- ----- 3.969 2.372 -0.144 RESID 101 (H): 1.748 ----- ----- 8.499 5.132 -0.597 RESID 102 (H): 4.395 ----- ----- 2.465 1.150 0.924 RESID 103 (H): 0.722 ----- ----- 3.461 1.333 0.395 RESID 104 (H): 6.958 ----- ----- 4.890 0.791 0.345 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 98 Average Difference: -0.536 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 98 Average Difference: 0.141 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 101 Average Difference: -0.494 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 96 Average Difference: 0.263 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 98 Average Difference: -0.204 +/- 0.463 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 120.936 0.900 RESID 4 (Q): HA 4.292 4.292 4.531 -0.239 RESID 4 (Q): CA 56.432 56.432 55.096 1.336 RESID 4 (Q): CB 30.169 30.169 29.476 0.693 RESID 4 (Q): H 8.497 8.497 8.534 -0.037 RESID 5 (L): N 124.114 124.114 122.261 1.853 RESID 5 (L): HA 4.534 4.534 4.687 -0.153 RESID 5 (L): CA 53.594 53.594 55.354 -1.760 RESID 5 (L): CB 41.733 41.733 41.942 -0.209 RESID 5 (L): H 8.542 8.542 8.652 -0.110 RESID 6 (T): N 114.474 114.474 116.152 -1.678 RESID 6 (T): HA 4.322 4.322 4.594 -0.272 RESID 6 (T): CA 60.949 60.949 61.123 -0.174 RESID 6 (T): CB 70.373 70.373 71.917 -1.544 RESID 6 (T): H 7.954 7.954 8.206 -0.252 RESID 7 (D): N 120.521 120.521 121.467 -0.946 RESID 7 (D): HA 4.082 4.082 4.104 -0.022 RESID 7 (D): CA 57.440 57.440 57.322 0.118 RESID 7 (D): CB 39.539 39.539 40.434 -0.895 RESID 7 (D): H 8.937 8.937 8.961 -0.024 RESID 8 (Q): N 116.091 116.091 119.163 -3.072 RESID 8 (Q): HA 3.819 3.819 4.079 -0.260 RESID 8 (Q): CA 59.484 59.484 58.865 0.619 RESID 8 (Q): CB 27.807 27.807 28.339 -0.532 RESID 8 (Q): H 8.410 8.410 8.395 0.015 RESID 9 (V): N 120.140 120.140 119.263 0.877 RESID 9 (V): HA 3.706 3.706 4.105 -0.399 RESID 9 (V): CA 65.917 65.917 63.763 2.154 RESID 9 (V): CB 31.328 31.328 31.816 -0.488 RESID 9 (V): H 7.410 7.410 7.562 -0.152 RESID 10 (L): N 119.430 119.430 120.935 -1.505 RESID 10 (L): HA 3.891 3.891 4.074 -0.183 RESID 10 (L): CA 58.097 58.097 58.299 -0.202 RESID 10 (L): CB 41.140 41.140 41.709 -0.569 RESID 10 (L): H 7.752 7.752 8.260 -0.508 RESID 11 (V): N 119.067 119.067 118.026 1.041 RESID 11 (V): HA 3.832 3.832 3.555 0.277 RESID 11 (V): CA 59.388 59.388 65.938 -6.550 RESID 11 (V): CB 31.333 31.333 31.479 -0.146 RESID 11 (V): H 8.597 8.597 7.439 1.158 RESID 12 (E): N 118.911 118.911 119.431 -0.520 RESID 12 (E): HA 4.022 4.022 4.033 -0.011 RESID 12 (E): CA 59.513 59.513 59.221 0.292 RESID 12 (E): CB 28.959 28.959 29.625 -0.666 RESID 12 (E): H 7.849 7.849 7.534 0.315 RESID 13 (R): N 117.446 117.446 118.178 -0.732 RESID 13 (R): HA 4.003 4.003 4.216 -0.213 RESID 13 (R): CA 59.782 59.782 59.130 0.652 RESID 13 (R): CB 27.471 27.471 30.144 -2.673 RESID 13 (R): H 7.964 7.964 7.735 0.229 RESID 14 (V): N 121.785 121.785 116.673 5.112 RESID 14 (V): HA 3.741 3.741 4.163 -0.422 RESID 14 (V): CA 66.155 66.155 64.473 1.682 RESID 14 (V): CB 31.357 31.357 31.462 -0.105 RESID 14 (V): H 8.408 8.408 7.503 0.905 RESID 15 (Q): N 120.193 120.193 117.732 2.461 RESID 15 (Q): HA 4.058 4.058 4.283 -0.225 RESID 15 (Q): CA 58.467 58.467 57.329 1.138 RESID 15 (Q): CB 28.006 28.006 28.793 -0.787 RESID 15 (Q): H 8.597 8.597 7.421 1.176 RESID 16 (K): N 117.100 117.100 117.223 -0.123 RESID 16 (K): HA 4.358 4.358 4.319 0.039 RESID 16 (K): CA 55.965 55.965 56.526 -0.561 RESID 16 (K): CB 32.208 32.208 33.062 -0.854 RESID 16 (K): H 7.578 7.578 7.622 -0.044 RESID 17 (G): N 107.064 107.064 107.587 -0.523 RESID 17 (G): CA 45.276 45.276 44.705 0.572 RESID 17 (G): H 7.908 7.908 7.668 0.240 RESID 18 (D): N 121.345 121.345 123.576 -2.231 RESID 18 (D): HA 4.738 4.738 4.796 -0.058 RESID 18 (D): CA 52.973 52.973 54.272 -1.299 RESID 18 (D): CB 40.799 40.799 39.925 0.874 RESID 18 (D): H 8.141 8.141 8.474 -0.333 RESID 19 (Q): N 125.111 125.111 124.388 0.723 RESID 19 (Q): HA 4.131 4.131 4.140 -0.009 RESID 19 (Q): CA 58.628 58.628 58.718 -0.090 RESID 19 (Q): CB 28.362 28.362 28.706 -0.344 RESID 19 (Q): H 8.442 8.442 7.988 0.454 RESID 20 (K): N 119.275 119.275 117.715 1.560 RESID 20 (K): HA 4.119 4.119 4.116 0.003 RESID 20 (K): CA 58.550 58.550 58.655 -0.105 RESID 20 (K): CB 31.343 31.343 31.738 -0.395 RESID 20 (K): H 8.327 8.327 8.403 -0.076 RESID 21 (A): N 121.620 121.620 120.785 0.835 RESID 21 (A): HA 3.993 3.993 4.290 -0.297 RESID 21 (A): CA 54.323 54.323 53.920 0.403 RESID 21 (A): CB 18.569 18.569 18.408 0.161 RESID 21 (A): H 7.494 7.494 7.867 -0.373 RESID 22 (F): N 117.609 117.609 120.224 -2.615 RESID 22 (F): HA 4.038 4.038 4.184 -0.146 RESID 22 (F): CA 61.597 61.597 60.730 0.867 RESID 22 (F): CB 38.194 38.194 39.667 -1.473 RESID 22 (F): H 7.762 7.762 7.902 -0.140 RESID 23 (N): N 115.810 115.810 118.792 -2.982 RESID 23 (N): HA 4.170 4.170 4.223 -0.053 RESID 23 (N): CA 56.208 56.208 56.549 -0.341 RESID 23 (N): CB 37.887 37.887 38.415 -0.528 RESID 23 (N): H 7.737 7.737 7.912 -0.174 RESID 24 (L): N 117.795 117.795 118.751 -0.956 RESID 24 (L): HA 4.010 4.010 4.110 -0.100 RESID 24 (L): CA 57.733 57.733 56.834 0.899 RESID 24 (L): CB 41.369 41.369 41.894 -0.525 RESID 24 (L): H 7.385 7.385 7.437 -0.052 RESID 25 (L): N 120.574 120.574 120.685 -0.111 RESID 25 (L): HA 3.961 3.961 4.254 -0.293 RESID 25 (L): CA 57.770 57.770 57.597 0.173 RESID 25 (L): CB 41.646 41.646 42.303 -0.657 RESID 25 (L): H 7.115 7.115 7.304 -0.189 RESID 26 (V): N 119.626 119.626 115.194 4.432 RESID 26 (V): HA 2.843 2.843 3.257 -0.414 RESID 26 (V): CA 65.743 65.743 65.250 0.493 RESID 26 (V): CB 30.577 30.577 30.390 0.187 RESID 26 (V): H 7.513 7.513 7.821 -0.308 RESID 27 (V): N 117.230 117.230 119.421 -2.191 RESID 27 (V): HA 3.554 3.554 3.753 -0.199 RESID 27 (V): CA 65.759 65.759 64.894 0.865 RESID 27 (V): CB 31.638 31.638 31.342 0.296 RESID 27 (V): H 7.822 7.822 7.341 0.481 RESID 28 (R): N 118.438 118.438 118.927 -0.489 RESID 28 (R): HA 3.898 3.898 4.042 -0.144 RESID 28 (R): CA 58.939 58.939 59.701 -0.762 RESID 28 (R): CB 30.990 30.990 30.230 0.760 RESID 28 (R): H 7.547 7.547 7.455 0.092 RESID 29 (Y): N 112.829 112.829 116.904 -4.075 RESID 29 (Y): HA 4.844 4.844 4.860 -0.016 RESID 29 (Y): CA 60.998 60.998 59.516 1.482 RESID 29 (Y): CB 40.847 40.847 38.050 2.797 RESID 29 (Y): H 7.791 7.791 7.463 0.328 RESID 30 (Q): N 123.084 123.084 121.427 1.657 RESID 30 (Q): HA 4.152 4.152 4.355 -0.203 RESID 30 (Q): CA 61.284 61.284 59.622 1.662 RESID 30 (Q): CB 26.877 26.877 28.413 -1.536 RESID 30 (Q): H 9.056 9.056 8.230 0.826 RESID 31 (H): N 122.297 122.297 117.294 5.003 RESID 31 (H): HA 4.476 4.476 4.537 -0.061 RESID 31 (H): CA 59.280 59.280 58.930 0.350 RESID 31 (H): CB 29.558 29.558 29.982 -0.424 RESID 31 (H): H 8.486 8.486 8.213 0.273 RESID 32 (K): N 122.300 122.300 120.509 1.791 RESID 32 (K): HA 4.081 4.081 4.134 -0.053 RESID 32 (K): CA 58.919 58.919 59.231 -0.312 RESID 32 (K): CB 32.569 32.569 32.609 -0.040 RESID 32 (K): H 7.801 7.801 8.045 -0.244 RESID 33 (V): N 119.668 119.668 119.440 0.228 RESID 33 (V): HA 3.480 3.480 3.804 -0.324 RESID 33 (V): CA 66.912 66.912 66.326 0.586 RESID 33 (V): CB 31.020 31.020 31.697 -0.677 RESID 33 (V): H 8.773 8.773 8.818 -0.045 RESID 34 (A): N 122.504 122.504 120.696 1.808 RESID 34 (A): HA 3.766 3.766 4.021 -0.255 RESID 34 (A): CA 55.657 55.657 54.746 0.911 RESID 34 (A): CB 17.538 17.538 17.943 -0.405 RESID 34 (A): H 8.489 8.489 7.821 0.668 RESID 35 (S): N 113.320 113.320 114.301 -0.981 RESID 35 (S): HA 4.071 4.071 4.289 -0.218 RESID 35 (S): CA 61.635 61.635 61.188 0.447 RESID 35 (S): CB 62.638 62.638 63.135 -0.497 RESID 35 (S): H 7.903 7.903 7.626 0.277 RESID 36 (L): N 122.623 122.623 118.761 3.862 RESID 36 (L): HA 4.080 4.080 4.377 -0.297 RESID 36 (L): CA 57.752 57.752 57.702 0.050 RESID 36 (L): CB 42.334 42.334 41.764 0.570 RESID 36 (L): H 7.518 7.518 7.427 0.091 RESID 37 (V): N 113.939 113.939 119.655 -5.716 RESID 37 (V): HA 3.751 3.751 4.081 -0.330 RESID 37 (V): CA 65.776 65.776 64.667 1.109 RESID 37 (V): CB 31.320 31.320 31.119 0.201 RESID 37 (V): H 8.596 8.596 8.514 0.082 RESID 38 (S): N 116.049 116.049 115.277 0.772 RESID 38 (S): HA 4.265 4.265 4.389 -0.124 RESID 38 (S): CA 60.714 60.714 59.775 0.939 RESID 38 (S): CB 63.063 63.063 62.752 0.311 RESID 38 (S): H 8.179 8.179 7.673 0.506 RESID 39 (R): N 118.931 118.931 118.601 0.330 RESID 39 (R): HA 4.022 4.022 4.067 -0.045 RESID 39 (R): CA 57.401 57.401 57.373 0.028 RESID 39 (R): CB 29.566 29.566 30.303 -0.737 RESID 39 (R): H 7.292 7.292 7.373 -0.081 RESID 40 (Y): N 114.038 114.038 116.249 -2.211 RESID 40 (Y): HA 4.502 4.502 4.634 -0.132 RESID 40 (Y): CA 58.976 58.976 58.284 0.692 RESID 40 (Y): CB 42.285 42.285 41.086 1.200 RESID 40 (Y): H 7.809 7.809 7.648 0.161 RESID 41 (V): N 112.714 112.714 112.873 -0.159 RESID 41 (V): HA 4.907 4.907 4.680 0.227 RESID 41 (V): CA 57.713 57.713 58.184 -0.471 RESID 41 (V): CB 32.855 32.855 33.455 -0.600 RESID 41 (V): H 7.353 7.353 7.581 -0.228 RESID 42 (P): HA 4.421 4.421 4.735 -0.314 RESID 42 (P): CA 62.479 62.479 62.654 -0.175 RESID 42 (P): CB 32.542 32.542 32.675 -0.133 RESID 43 (S): N 116.960 116.960 114.494 2.466 RESID 43 (S): HA 4.021 4.021 4.230 -0.209 RESID 43 (S): CA 61.940 61.940 59.951 1.989 RESID 43 (S): CB 58.147 58.147 62.748 -4.601 RESID 43 (S): H 8.647 8.647 8.434 0.213 RESID 44 (G): N 107.725 107.725 109.101 -1.376 RESID 44 (G): CA 46.165 46.165 45.530 0.635 RESID 44 (G): H 8.839 8.839 8.193 0.646 RESID 45 (D): N 117.523 117.523 119.663 -2.140 RESID 45 (D): HA 4.881 4.881 4.755 0.126 RESID 45 (D): CA 54.731 54.731 53.926 0.805 RESID 45 (D): CB 42.329 42.329 42.340 -0.011 RESID 45 (D): H 7.763 7.763 7.856 -0.093 RESID 46 (V): N 119.354 119.354 121.711 -2.357 RESID 46 (V): HA 3.251 3.251 3.918 -0.667 RESID 46 (V): CA 68.653 68.653 66.310 2.343 RESID 46 (V): CB 29.555 29.555 31.073 -1.518 RESID 46 (V): H 7.184 7.184 7.656 -0.472 RESID 47 (P): HA 4.134 4.134 4.319 -0.185 RESID 47 (P): CA 66.325 66.325 65.378 0.947 RESID 47 (P): CB 30.646 30.646 31.378 -0.732 RESID 48 (D): N 116.915 116.915 118.842 -1.927 RESID 48 (D): HA 4.406 4.406 4.477 -0.071 RESID 48 (D): CA 57.138 57.138 56.268 0.870 RESID 48 (D): CB 40.514 40.514 40.931 -0.417 RESID 48 (D): H 7.504 7.504 7.539 -0.035 RESID 49 (V): N 121.927 121.927 119.718 2.209 RESID 49 (V): HA 3.343 3.343 3.636 -0.293 RESID 49 (V): CA 66.090 66.090 66.014 0.076 RESID 49 (V): CB 30.616 30.616 31.587 -0.971 RESID 49 (V): H 7.759 7.759 7.298 0.461 RESID 50 (V): N 120.541 120.541 120.088 0.453 RESID 50 (V): HA 3.230 3.230 3.266 -0.036 RESID 50 (V): CA 67.236 67.236 66.617 0.619 RESID 50 (V): CB 31.468 31.468 31.334 0.134 RESID 50 (V): H 8.706 8.706 7.423 1.283 RESID 51 (Q): N 116.338 116.338 119.455 -3.117 RESID 51 (Q): HA 4.228 4.228 4.047 0.181 RESID 51 (Q): CA 59.226 59.226 59.289 -0.063 RESID 51 (Q): CB 28.364 28.364 28.569 -0.205 RESID 51 (Q): H 7.753 7.753 7.528 0.225 RESID 52 (E): N 119.610 119.610 119.988 -0.378 RESID 52 (E): HA 4.093 4.093 4.102 -0.009 RESID 52 (E): CA 59.077 59.077 58.989 0.088 RESID 52 (E): CB 28.924 28.924 29.584 -0.660 RESID 52 (E): H 7.980 7.980 8.150 -0.170 RESID 53 (A): N 121.821 121.821 122.234 -0.413 RESID 53 (A): HA 3.914 3.914 4.098 -0.184 RESID 53 (A): CA 55.080 55.080 54.761 0.319 RESID 53 (A): CB 16.773 16.773 18.270 -1.497 RESID 53 (A): H 8.710 8.710 7.755 0.955 RESID 54 (F): N 114.149 114.149 117.641 -3.492 RESID 54 (F): HA 4.449 4.449 4.592 -0.143 RESID 54 (F): CA 63.361 63.361 59.578 3.783 RESID 54 (F): CB 38.747 38.747 38.523 0.224 RESID 54 (F): H 8.039 8.039 7.623 0.415 RESID 55 (I): N 122.502 122.502 120.172 2.330 RESID 55 (I): HA 3.956 3.956 3.794 0.162 RESID 55 (I): CA 64.891 64.891 65.646 -0.755 RESID 55 (I): CB 37.487 37.487 37.899 -0.412 RESID 55 (I): H 8.213 8.213 8.508 -0.295 RESID 56 (K): N 120.433 120.433 120.135 0.298 RESID 56 (K): HA 3.879 3.879 4.130 -0.251 RESID 56 (K): CA 59.203 59.203 59.210 -0.007 RESID 56 (K): CB 31.382 31.382 32.585 -1.203 RESID 56 (K): H 8.500 8.500 8.248 0.252 RESID 57 (A): N 121.318 121.318 122.832 -1.514 RESID 57 (A): HA 4.023 4.023 4.162 -0.139 RESID 57 (A): CA 54.768 54.768 55.117 -0.349 RESID 57 (A): CB 17.986 17.986 18.637 -0.651 RESID 57 (A): H 8.542 8.542 8.124 0.418 RESID 58 (Y): N 117.483 117.483 119.518 -2.035 RESID 58 (Y): HA 3.629 3.629 3.715 -0.086 RESID 58 (Y): CA 61.601 61.601 61.383 0.219 RESID 58 (Y): CB 37.707 37.707 38.101 -0.394 RESID 58 (Y): H 8.447 8.447 8.138 0.309 RESID 59 (R): N 116.176 116.176 118.678 -2.502 RESID 59 (R): HA 3.896 3.896 3.998 -0.102 RESID 59 (R): CA 58.265 58.265 58.417 -0.152 RESID 59 (R): CB 30.045 30.045 30.363 -0.318 RESID 59 (R): H 8.128 8.128 7.544 0.584 RESID 60 (A): N 119.750 119.750 120.218 -0.468 RESID 60 (A): HA 4.773 4.773 4.395 0.378 RESID 60 (A): CA 51.517 51.517 53.246 -1.729 RESID 60 (A): CB 19.135 19.135 18.932 0.203 RESID 60 (A): H 7.881 7.881 7.577 0.304 RESID 61 (L): N 124.006 124.006 120.629 3.377 RESID 61 (L): HA 4.100 4.100 4.028 0.072 RESID 61 (L): CA 58.031 58.031 57.317 0.714 RESID 61 (L): CB 42.026 42.026 42.093 -0.067 RESID 61 (L): H 7.582 7.582 8.051 -0.469 RESID 62 (D): N 117.570 117.570 119.826 -2.256 RESID 62 (D): HA 4.326 4.326 4.477 -0.151 RESID 62 (D): CA 56.466 56.466 56.188 0.278 RESID 62 (D): CB 39.677 39.677 40.408 -0.731 RESID 62 (D): H 8.503 8.503 7.959 0.544 RESID 63 (S): N 112.949 112.949 114.511 -1.562 RESID 63 (S): HA 4.451 4.451 4.653 -0.202 RESID 63 (S): CA 58.356 58.356 58.378 -0.022 RESID 63 (S): CB 64.568 64.568 64.859 -0.291 RESID 63 (S): H 8.295 8.295 7.635 0.660 RESID 64 (F): N 124.863 124.863 123.280 1.583 RESID 64 (F): HA 4.171 4.171 4.468 -0.297 RESID 64 (F): CA 57.702 57.702 58.470 -0.768 RESID 64 (F): CB 37.881 37.881 39.670 -1.790 RESID 64 (F): H 7.564 7.564 7.480 0.084 RESID 65 (R): N 127.111 127.111 122.657 4.454 RESID 65 (R): HA 4.195 4.195 4.216 -0.021 RESID 65 (R): CA 54.515 54.515 55.124 -0.609 RESID 65 (R): CB 30.465 30.465 30.983 -0.517 RESID 65 (R): H 8.242 8.242 7.815 0.427 RESID 66 (G): N 104.341 104.341 106.244 -1.903 RESID 66 (G): CA 46.157 46.157 44.885 1.272 RESID 66 (G): H 5.936 5.936 5.642 0.294 RESID 67 (D): N 117.451 117.451 118.627 -1.176 RESID 67 (D): HA 4.370 4.370 4.463 -0.093 RESID 67 (D): CA 53.900 53.900 55.102 -1.202 RESID 67 (D): CB 39.634 39.634 40.977 -1.343 RESID 67 (D): H 8.128 8.128 8.143 -0.015 RESID 68 (S): N 112.731 112.731 113.266 -0.535 RESID 68 (S): HA 4.545 4.545 4.647 -0.102 RESID 68 (S): CA 56.581 56.581 57.179 -0.598 RESID 68 (S): CB 66.045 66.045 65.639 0.406 RESID 68 (S): H 7.584 7.584 7.658 -0.074 RESID 69 (A): N 122.244 122.244 123.317 -1.073 RESID 69 (A): HA 4.420 4.420 4.383 0.037 RESID 69 (A): CA 52.389 52.389 52.206 0.183 RESID 69 (A): CB 18.257 18.257 19.464 -1.207 RESID 69 (A): H 8.469 8.469 8.361 0.108 RESID 70 (F): N 125.361 125.361 123.967 1.394 RESID 70 (F): HA 3.899 3.899 4.015 -0.116 RESID 70 (F): CA 61.855 61.855 61.347 0.508 RESID 70 (F): CB 38.164 38.164 39.737 -1.573 RESID 70 (F): H 9.250 9.250 9.247 0.003 RESID 71 (Y): N 114.896 114.896 116.035 -1.139 RESID 71 (Y): HA 3.247 3.247 3.726 -0.479 RESID 71 (Y): CA 60.095 60.095 60.873 -0.778 RESID 71 (Y): CB 35.773 35.773 36.744 -0.971 RESID 71 (Y): H 8.315 8.315 8.412 -0.097 RESID 72 (T): N 115.281 115.281 117.167 -1.886 RESID 72 (T): HA 3.477 3.477 3.989 -0.512 RESID 72 (T): CA 65.532 65.532 66.350 -0.818 RESID 72 (T): CB 68.433 68.433 68.035 0.398 RESID 72 (T): H 5.906 5.906 7.002 -1.096 RESID 73 (W): N 123.677 123.677 122.562 1.115 RESID 73 (W): HA 3.905 3.905 4.306 -0.401 RESID 73 (W): CA 61.371 61.371 60.210 1.161 RESID 73 (W): CB 28.997 28.997 29.348 -0.351 RESID 73 (W): H 7.083 7.083 7.484 -0.401 RESID 74 (L): N 120.351 120.351 120.943 -0.592 RESID 74 (L): HA 3.217 3.217 3.715 -0.498 RESID 74 (L): CA 56.839 56.839 56.200 0.639 RESID 74 (L): CB 41.119 41.119 41.322 -0.203 RESID 74 (L): H 8.175 8.175 7.521 0.654 RESID 75 (Y): N 118.772 118.772 117.282 1.490 RESID 75 (Y): HA 3.886 3.886 4.212 -0.326 RESID 75 (Y): CA 58.091 58.091 59.520 -1.429 RESID 75 (Y): CB 36.073 36.073 37.367 -1.294 RESID 75 (Y): H 8.632 8.632 7.957 0.675 RESID 76 (R): N 118.716 118.716 118.318 0.398 RESID 76 (R): HA 3.811 3.811 4.088 -0.277 RESID 76 (R): CA 59.508 59.508 58.774 0.734 RESID 76 (R): CB 27.174 27.174 29.581 -2.407 RESID 76 (R): H 7.322 7.322 7.409 -0.087 RESID 77 (I): N 119.825 119.825 120.427 -0.602 RESID 77 (I): HA 3.410 3.410 3.716 -0.306 RESID 77 (I): CA 64.284 64.284 61.766 2.518 RESID 77 (I): CB 37.244 37.244 36.208 1.036 RESID 77 (I): H 6.962 6.962 7.364 -0.402 RESID 78 (A): N 125.399 125.399 123.110 2.289 RESID 78 (A): HA 3.606 3.606 4.062 -0.456 RESID 78 (A): CA 55.641 55.641 54.843 0.798 RESID 78 (A): CB 18.236 18.236 18.558 -0.322 RESID 78 (A): H 8.718 8.718 7.464 1.254 RESID 79 (V): N 117.922 117.922 117.492 0.430 RESID 79 (V): HA 3.068 3.068 3.506 -0.438 RESID 79 (V): CA 67.057 67.057 64.544 2.513 RESID 79 (V): CB 31.370 31.370 31.769 -0.399 RESID 79 (V): H 8.312 8.312 7.518 0.794 RESID 80 (N): N 117.896 117.896 117.790 0.106 RESID 80 (N): HA 4.170 4.170 4.495 -0.325 RESID 80 (N): CA 56.242 56.242 55.773 0.469 RESID 80 (N): CB 37.888 37.888 38.090 -0.202 RESID 80 (N): H 7.845 7.845 7.777 0.068 RESID 81 (T): N 116.982 116.982 116.529 0.453 RESID 81 (T): HA 3.769 3.769 4.155 -0.386 RESID 81 (T): CA 66.887 66.887 65.715 1.172 RESID 81 (T): CB 68.135 68.135 68.823 -0.688 RESID 81 (T): H 8.199 8.199 7.496 0.703 RESID 82 (A): N 124.705 124.705 124.114 0.591 RESID 82 (A): HA 3.800 3.800 4.052 -0.252 RESID 82 (A): CA 55.079 55.079 54.890 0.189 RESID 82 (A): CB 18.012 18.012 18.188 -0.176 RESID 82 (A): H 8.104 8.104 7.565 0.539 RESID 83 (K): N 115.777 115.777 116.318 -0.541 RESID 83 (K): HA 4.165 4.165 4.096 0.069 RESID 83 (K): CA 56.256 56.256 59.088 -2.832 RESID 83 (K): CB 31.906 31.906 32.465 -0.559 RESID 83 (K): H 8.257 8.257 7.736 0.521 RESID 84 (N): N 116.514 116.514 117.601 -1.087 RESID 84 (N): HA 4.494 4.494 4.576 -0.082 RESID 84 (N): CA 55.013 55.013 54.892 0.121 RESID 84 (N): CB 38.672 38.672 38.813 -0.141 RESID 84 (N): H 7.770 7.770 7.667 0.103 RESID 85 (Y): N 122.857 122.857 120.649 2.208 RESID 85 (Y): HA 4.154 4.154 4.301 -0.147 RESID 85 (Y): CA 61.126 61.126 61.444 -0.318 RESID 85 (Y): CB 38.175 38.175 39.009 -0.834 RESID 85 (Y): H 7.895 7.895 7.760 0.135 RESID 86 (L): N 119.289 119.289 118.095 1.194 RESID 86 (L): HA 4.014 4.014 4.137 -0.123 RESID 86 (L): CA 57.177 57.177 57.056 0.121 RESID 86 (L): CB 41.702 41.702 42.099 -0.397 RESID 86 (L): H 7.790 7.790 7.728 0.062 RESID 87 (V): N 118.882 118.882 119.724 -0.842 RESID 87 (V): HA 3.789 3.789 3.833 -0.044 RESID 87 (V): CA 64.856 64.856 64.333 0.523 RESID 87 (V): CB 31.934 31.934 31.939 -0.004 RESID 87 (V): H 7.680 7.680 7.540 0.140 RESID 88 (A): N 123.754 123.754 120.930 2.824 RESID 88 (A): HA 4.085 4.085 4.010 0.075 RESID 88 (A): CA 53.879 53.879 54.654 -0.775 RESID 88 (A): CB 18.287 18.287 18.451 -0.164 RESID 88 (A): H 7.972 7.972 7.456 0.516 RESID 89 (Q): N 116.479 116.479 114.359 2.120 RESID 89 (Q): HA 4.042 4.042 4.344 -0.302 RESID 89 (Q): CA 56.515 56.515 56.324 0.191 RESID 89 (Q): CB 29.054 29.054 29.228 -0.174 RESID 89 (Q): H 7.946 7.946 7.658 0.288 RESID 90 (G): N 107.603 107.603 107.784 -0.181 RESID 90 (G): CA 45.563 45.563 45.850 -0.287 RESID 90 (G): H 7.999 7.999 7.841 0.158 RESID 91 (R): N 119.511 119.511 118.811 0.700 RESID 91 (R): HA 4.278 4.278 4.450 -0.172 RESID 91 (R): CA 55.967 55.967 54.036 1.931 RESID 91 (R): CB 31.151 31.151 30.760 0.391 RESID 91 (R): H 7.837 7.837 7.569 0.268 RESID 92 (R): N 120.571 120.571 116.413 4.158 RESID 92 (R): HA 4.229 4.229 3.982 0.247 RESID 92 (R): CA 56.322 56.322 56.752 -0.430 RESID 92 (R): CB 30.481 30.481 27.640 2.841 RESID 92 (R): H 8.035 8.035 8.257 -0.222 RESID 93 (L): N 122.014 122.014 114.396 7.618 RESID 93 (L): HA 4.219 4.219 3.927 0.292 RESID 93 (L): CA 56.360 56.360 56.000 0.360 RESID 93 (L): CB 42.290 42.290 40.085 2.205 RESID 93 (L): H 8.136 8.136 8.479 -0.343 RESID 94 (E): N 120.835 120.835 122.133 -1.298 RESID 94 (E): HA 4.238 4.238 4.131 0.107 RESID 94 (E): CA 56.275 56.275 58.674 -2.399 RESID 94 (E): CB 29.198 29.198 29.958 -0.760 RESID 94 (E): H 8.212 8.212 8.322 -0.110 RESID 95 (L): N 122.207 122.207 118.976 3.231 RESID 95 (L): HA 4.289 4.289 4.501 -0.212 RESID 95 (L): CA 55.350 55.350 54.566 0.783 RESID 95 (L): CB 42.072 42.072 42.907 -0.836 RESID 95 (L): H 8.055 8.055 7.682 0.373 RESID 96 (V): N 121.465 121.465 120.607 0.858 RESID 96 (V): HA 4.287 4.287 4.508 -0.221 RESID 96 (V): CA 55.222 55.222 58.635 -3.413 RESID 96 (V): CB 32.434 32.434 34.062 -1.628 RESID 96 (V): H 7.862 7.862 7.453 0.409 RESID 97 (P): HA 4.350 4.350 4.679 -0.329 RESID 97 (P): CA 63.059 63.059 62.500 0.559 RESID 97 (P): CB 31.840 31.840 32.795 -0.955 RESID 98 (R): N 121.912 121.912 121.041 0.871 RESID 98 (R): CA 59.001 59.001 55.682 3.319 RESID 98 (R): CB 33.200 33.200 30.547 2.653 RESID 98 (R): H 8.432 8.432 8.675 -0.243 RESID 99 (G): N 109.968 109.968 107.458 2.510 RESID 99 (G): CA 47.700 47.700 44.719 2.981 RESID 99 (G): H 8.430 8.430 7.872 0.558 RESID 100 (S): N 115.520 115.520 114.016 1.504 RESID 100 (S): CA 60.831 60.831 57.000 3.831 RESID 100 (S): CB 66.378 66.378 64.294 2.084 RESID 100 (S): H 8.115 8.115 8.482 -0.367 RESID 101 (H): N 121.084 121.084 121.505 -0.421 RESID 101 (H): CA 64.846 64.846 57.280 7.566 RESID 101 (H): CB 35.097 35.097 29.805 5.292 RESID 101 (H): H 8.090 8.090 8.962 -0.872 RESID 102 (H): N 123.773 123.773 120.736 3.037 RESID 102 (H): CA 58.566 58.566 54.986 3.580 RESID 102 (H): CB 32.746 32.746 29.769 2.977 RESID 102 (H): H 8.332 8.332 7.369 0.963 RESID 103 (H): N 120.819 120.819 118.033 2.786 RESID 103 (H): CA 58.566 58.566 54.502 4.064 RESID 103 (H): CB 32.746 32.746 31.521 1.225 RESID 103 (H): H 8.234 8.234 7.108 1.126 RESID 104 (H): N 125.271 125.271 114.644 10.627 RESID 104 (H): CA 59.771 59.771 57.225 2.546 RESID 104 (H): CB 32.682 32.682 27.267 5.415 RESID 104 (H): H 8.032 8.032 7.475 0.557 N HA C CA CB H RESID 5 (L): 1.853 -0.153 ----- -1.760 -0.209 -0.110 RESID 6 (T): -1.678 -0.272 ----- -0.174 -1.544 -0.252 RESID 7 (D): -0.946 -0.022 ----- 0.118 -0.895 -0.024 RESID 8 (Q): -3.072 -0.260 ----- 0.619 -0.532 0.015 RESID 9 (V): 0.877 -0.399 ----- 2.154 -0.488 -0.152 RESID 10 (L): -1.505 -0.183 ----- -0.202 -0.569 -0.508 RESID 11 (V): 1.041 0.277 ----- -6.550 -0.146 1.158 RESID 12 (E): -0.520 -0.011 ----- 0.292 -0.666 0.315 RESID 13 (R): -0.732 -0.213 ----- 0.652 -2.673 0.229 RESID 14 (V): 5.112 -0.422 ----- 1.682 -0.105 0.905 RESID 15 (Q): 2.461 -0.225 ----- 1.138 -0.787 1.176 RESID 16 (K): -0.123 0.039 ----- -0.561 -0.854 -0.044 RESID 17 (G): -0.523 ----- ----- 0.572 ----- 0.240 RESID 18 (D): -2.231 -0.058 ----- -1.299 0.874 -0.333 RESID 19 (Q): 0.723 -0.009 ----- -0.090 -0.344 0.454 RESID 20 (K): 1.560 0.003 ----- -0.105 -0.395 -0.076 RESID 21 (A): 0.835 -0.297 ----- 0.403 0.161 -0.373 RESID 22 (F): -2.615 -0.146 ----- 0.867 -1.473 -0.140 RESID 23 (N): -2.982 -0.053 ----- -0.341 -0.528 -0.174 RESID 24 (L): -0.956 -0.100 ----- 0.899 -0.525 -0.052 RESID 25 (L): -0.111 -0.293 ----- 0.173 -0.657 -0.189 RESID 26 (V): 4.432 -0.414 ----- 0.493 0.187 -0.308 RESID 27 (V): -2.191 -0.199 ----- 0.865 0.296 0.481 RESID 28 (R): -0.489 -0.144 ----- -0.762 0.760 0.092 RESID 29 (Y): -4.075 -0.016 ----- 1.482 2.797 0.328 RESID 30 (Q): 1.657 -0.203 ----- 1.662 -1.536 0.826 RESID 31 (H): 5.003 -0.061 ----- 0.350 -0.424 0.273 RESID 32 (K): 1.791 -0.053 ----- -0.312 -0.040 -0.244 RESID 33 (V): 0.228 -0.324 ----- 0.586 -0.677 -0.045 RESID 34 (A): 1.808 -0.255 ----- 0.911 -0.405 0.668 RESID 35 (S): -0.981 -0.218 ----- 0.447 -0.497 0.277 RESID 36 (L): 3.862 -0.297 ----- 0.050 0.570 0.091 RESID 37 (V): -5.716 -0.330 ----- 1.109 0.201 0.082 RESID 38 (S): 0.772 -0.124 ----- 0.939 0.311 0.506 RESID 39 (R): 0.330 -0.045 ----- 0.028 -0.737 -0.081 RESID 40 (Y): -2.211 -0.132 ----- 0.692 1.200 0.161 RESID 41 (V): -0.159 0.227 ----- -0.471 -0.600 -0.228 RESID 42 (P): ----- -0.314 ----- -0.175 -0.133 ----- RESID 43 (S): 2.466 -0.209 ----- 1.989 -4.601 0.213 RESID 44 (G): -1.376 ----- ----- 0.635 ----- 0.646 RESID 45 (D): -2.140 0.126 ----- 0.805 -0.011 -0.093 RESID 46 (V): -2.357 -0.667 ----- 2.343 -1.518 -0.472 RESID 47 (P): ----- -0.185 ----- 0.947 -0.732 ----- RESID 48 (D): -1.927 -0.071 ----- 0.870 -0.417 -0.035 RESID 49 (V): 2.209 -0.293 ----- 0.076 -0.971 0.461 RESID 50 (V): 0.453 -0.036 ----- 0.619 0.134 1.283 RESID 51 (Q): -3.117 0.181 ----- -0.063 -0.205 0.225 RESID 52 (E): -0.378 -0.009 ----- 0.088 -0.660 -0.170 RESID 53 (A): -0.413 -0.184 ----- 0.319 -1.497 0.955 RESID 54 (F): -3.492 -0.143 ----- 3.783 0.224 0.415 RESID 55 (I): 2.330 0.162 ----- -0.755 -0.412 -0.295 RESID 56 (K): 0.298 -0.251 ----- -0.007 -1.203 0.252 RESID 57 (A): -1.514 -0.139 ----- -0.349 -0.651 0.418 RESID 58 (Y): -2.035 -0.086 ----- 0.219 -0.394 0.309 RESID 59 (R): -2.502 -0.102 ----- -0.152 -0.318 0.584 RESID 60 (A): -0.468 0.378 ----- -1.729 0.203 0.304 RESID 61 (L): 3.377 0.072 ----- 0.714 -0.067 -0.469 RESID 62 (D): -2.256 -0.151 ----- 0.278 -0.731 0.544 RESID 63 (S): -1.562 -0.202 ----- -0.022 -0.291 0.660 RESID 64 (F): 1.583 -0.297 ----- -0.768 -1.790 0.084 RESID 65 (R): 4.454 -0.021 ----- -0.609 -0.517 0.427 RESID 66 (G): -1.903 ----- ----- 1.272 ----- 0.294 RESID 67 (D): -1.176 -0.093 ----- -1.202 -1.343 -0.015 RESID 68 (S): -0.535 -0.102 ----- -0.598 0.406 -0.074 RESID 69 (A): -1.073 0.037 ----- 0.183 -1.207 0.108 RESID 70 (F): 1.394 -0.116 ----- 0.508 -1.573 0.003 RESID 71 (Y): -1.139 -0.479 ----- -0.778 -0.971 -0.097 RESID 72 (T): -1.886 -0.512 ----- -0.818 0.398 -1.096 RESID 73 (W): 1.115 -0.401 ----- 1.161 -0.351 -0.401 RESID 74 (L): -0.592 -0.498 ----- 0.639 -0.203 0.654 RESID 75 (Y): 1.490 -0.326 ----- -1.429 -1.294 0.675 RESID 76 (R): 0.398 -0.277 ----- 0.734 -2.407 -0.087 RESID 77 (I): -0.602 -0.306 ----- 2.518 1.036 -0.402 RESID 78 (A): 2.289 -0.456 ----- 0.798 -0.322 1.254 RESID 79 (V): 0.430 -0.438 ----- 2.513 -0.399 0.794 RESID 80 (N): 0.106 -0.325 ----- 0.469 -0.202 0.068 RESID 81 (T): 0.453 -0.386 ----- 1.172 -0.688 0.703 RESID 82 (A): 0.591 -0.252 ----- 0.189 -0.176 0.539 RESID 83 (K): -0.541 0.069 ----- -2.832 -0.559 0.521 RESID 84 (N): -1.087 -0.082 ----- 0.121 -0.141 0.103 RESID 85 (Y): 2.208 -0.147 ----- -0.318 -0.834 0.135 RESID 86 (L): 1.194 -0.123 ----- 0.121 -0.397 0.062 RESID 87 (V): -0.842 -0.044 ----- 0.523 -0.004 0.140 RESID 88 (A): 2.824 0.075 ----- -0.775 -0.164 0.516 RESID 89 (Q): 2.120 -0.302 ----- 0.191 -0.174 0.288 RESID 90 (G): -0.181 ----- ----- -0.287 ----- 0.158 RESID 91 (R): 0.700 -0.172 ----- 1.931 0.391 0.268 RESID 92 (R): 4.158 0.247 ----- -0.430 2.841 -0.222 RESID 93 (L): 7.618 0.292 ----- 0.360 2.205 -0.343 RESID 94 (E): -1.298 0.107 ----- -2.399 -0.760 -0.110 RESID 95 (L): 3.231 -0.212 ----- 0.783 -0.836 0.373 RESID 96 (V): 0.858 -0.221 ----- -3.413 -1.628 0.409 RESID 97 (P): ----- -0.329 ----- 0.559 -0.955 ----- RESID 98 (R): 0.871 ----- ----- 3.319 2.653 -0.243 RESID 99 (G): 2.510 ----- ----- 2.981 ----- 0.558 RESID 100 (S): 1.504 ----- ----- 3.831 2.084 -0.367 RESID 101 (H): -0.421 ----- ----- 7.566 5.292 -0.872 RESID 102 (H): 3.037 ----- ----- 3.580 2.977 0.963 RESID 103 (H): 2.786 ----- ----- 4.064 1.225 1.126 RESID 104 (H): 10.627 ----- ----- 2.546 5.415 0.557 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 98 Average Difference: -0.350 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 98 Average Difference: 0.126 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.690 ppm Count: 101 Average Difference: -0.458 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 96 Average Difference: 0.182 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 98 Average Difference: -0.185 +/- 0.451 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.836 121.836 121.381 0.455 RESID 4 (Q): HA 4.292 4.292 4.615 -0.323 RESID 4 (Q): CA 56.432 56.432 55.491 0.941 RESID 4 (Q): CB 30.169 30.169 29.998 0.171 RESID 4 (Q): H 8.497 8.497 8.464 0.033 RESID 5 (L): N 124.114 124.114 123.575 0.539 RESID 5 (L): HA 4.534 4.534 4.707 -0.173 RESID 5 (L): CA 53.594 53.594 54.913 -1.319 RESID 5 (L): CB 41.733 41.733 42.870 -1.137 RESID 5 (L): H 8.542 8.542 8.591 -0.049 RESID 6 (T): N 114.474 114.474 114.846 -0.372 RESID 6 (T): HA 4.322 4.322 4.569 -0.247 RESID 6 (T): CA 60.949 60.949 60.823 0.126 RESID 6 (T): CB 70.373 70.373 71.623 -1.250 RESID 6 (T): H 7.954 7.954 8.215 -0.261 RESID 7 (D): N 120.521 120.521 121.416 -0.895 RESID 7 (D): HA 4.082 4.082 4.093 -0.011 RESID 7 (D): CA 57.440 57.440 57.130 0.310 RESID 7 (D): CB 39.539 39.539 40.349 -0.810 RESID 7 (D): H 8.937 8.937 8.956 -0.019 RESID 8 (Q): N 116.091 116.091 119.096 -3.005 RESID 8 (Q): HA 3.819 3.819 4.162 -0.343 RESID 8 (Q): CA 59.484 59.484 58.482 1.002 RESID 8 (Q): CB 27.807 27.807 28.176 -0.369 RESID 8 (Q): H 8.410 8.410 8.362 0.048 RESID 9 (V): N 120.140 120.140 119.609 0.531 RESID 9 (V): HA 3.706 3.706 4.158 -0.452 RESID 9 (V): CA 65.917 65.917 63.827 2.090 RESID 9 (V): CB 31.328 31.328 31.354 -0.026 RESID 9 (V): H 7.410 7.410 7.610 -0.200 RESID 10 (L): N 119.430 119.430 121.627 -2.197 RESID 10 (L): HA 3.891 3.891 4.093 -0.202 RESID 10 (L): CA 58.097 58.097 58.246 -0.149 RESID 10 (L): CB 41.140 41.140 41.333 -0.193 RESID 10 (L): H 7.752 7.752 8.273 -0.521 RESID 11 (V): N 119.067 119.067 118.199 0.868 RESID 11 (V): HA 3.832 3.832 3.580 0.252 RESID 11 (V): CA 59.388 59.388 65.915 -6.527 RESID 11 (V): CB 31.333 31.333 31.446 -0.113 RESID 11 (V): H 8.597 8.597 7.493 1.104 RESID 12 (E): N 118.911 118.911 120.281 -1.370 RESID 12 (E): HA 4.022 4.022 4.037 -0.015 RESID 12 (E): CA 59.513 59.513 59.016 0.497 RESID 12 (E): CB 28.959 28.959 29.439 -0.480 RESID 12 (E): H 7.849 7.849 7.473 0.376 RESID 13 (R): N 117.446 117.446 119.798 -2.352 RESID 13 (R): HA 4.003 4.003 4.084 -0.081 RESID 13 (R): CA 59.782 59.782 59.359 0.423 RESID 13 (R): CB 27.471 27.471 30.305 -2.834 RESID 13 (R): H 7.964 7.964 8.065 -0.101 RESID 14 (V): N 121.785 121.785 115.207 6.578 RESID 14 (V): HA 3.741 3.741 4.254 -0.513 RESID 14 (V): CA 66.155 66.155 64.468 1.687 RESID 14 (V): CB 31.357 31.357 31.552 -0.195 RESID 14 (V): H 8.408 8.408 7.416 0.992 RESID 15 (Q): N 120.193 120.193 118.663 1.530 RESID 15 (Q): HA 4.058 4.058 4.080 -0.022 RESID 15 (Q): CA 58.467 58.467 57.572 0.895 RESID 15 (Q): CB 28.006 28.006 28.487 -0.481 RESID 15 (Q): H 8.597 8.597 7.436 1.161 RESID 16 (K): N 117.100 117.100 117.789 -0.689 RESID 16 (K): HA 4.358 4.358 4.275 0.083 RESID 16 (K): CA 55.965 55.965 56.074 -0.109 RESID 16 (K): CB 32.208 32.208 32.132 0.076 RESID 16 (K): H 7.578 7.578 7.567 0.011 RESID 17 (G): N 107.064 107.064 106.642 0.422 RESID 17 (G): CA 45.276 45.276 44.843 0.433 RESID 17 (G): H 7.908 7.908 7.537 0.371 RESID 18 (D): N 121.345 121.345 123.322 -1.977 RESID 18 (D): HA 4.738 4.738 4.832 -0.094 RESID 18 (D): CA 52.973 52.973 53.413 -0.440 RESID 18 (D): CB 40.799 40.799 39.758 1.041 RESID 18 (D): H 8.141 8.141 7.848 0.293 RESID 19 (Q): N 125.111 125.111 125.778 -0.667 RESID 19 (Q): HA 4.131 4.131 4.052 0.079 RESID 19 (Q): CA 58.628 58.628 58.612 0.016 RESID 19 (Q): CB 28.362 28.362 28.885 -0.523 RESID 19 (Q): H 8.442 8.442 8.042 0.400 RESID 20 (K): N 119.275 119.275 117.670 1.605 RESID 20 (K): HA 4.119 4.119 4.121 -0.002 RESID 20 (K): CA 58.550 58.550 58.628 -0.078 RESID 20 (K): CB 31.343 31.343 31.712 -0.368 RESID 20 (K): H 8.327 8.327 8.319 0.008 RESID 21 (A): N 121.620 121.620 120.754 0.866 RESID 21 (A): HA 3.993 3.993 4.278 -0.285 RESID 21 (A): CA 54.323 54.323 53.945 0.378 RESID 21 (A): CB 18.569 18.569 18.367 0.202 RESID 21 (A): H 7.494 7.494 7.875 -0.381 RESID 22 (F): N 117.609 117.609 120.205 -2.596 RESID 22 (F): HA 4.038 4.038 4.190 -0.152 RESID 22 (F): CA 61.597 61.597 60.616 0.981 RESID 22 (F): CB 38.194 38.194 39.762 -1.568 RESID 22 (F): H 7.762 7.762 7.891 -0.129 RESID 23 (N): N 115.810 115.810 118.932 -3.122 RESID 23 (N): HA 4.170 4.170 4.236 -0.066 RESID 23 (N): CA 56.208 56.208 56.586 -0.378 RESID 23 (N): CB 37.887 37.887 38.410 -0.523 RESID 23 (N): H 7.737 7.737 7.944 -0.207 RESID 24 (L): N 117.795 117.795 118.551 -0.756 RESID 24 (L): HA 4.010 4.010 4.119 -0.109 RESID 24 (L): CA 57.733 57.733 56.748 0.985 RESID 24 (L): CB 41.369 41.369 41.903 -0.534 RESID 24 (L): H 7.385 7.385 7.429 -0.044 RESID 25 (L): N 120.574 120.574 120.719 -0.145 RESID 25 (L): HA 3.961 3.961 4.234 -0.273 RESID 25 (L): CA 57.770 57.770 57.554 0.215 RESID 25 (L): CB 41.646 41.646 42.218 -0.572 RESID 25 (L): H 7.115 7.115 7.253 -0.138 RESID 26 (V): N 119.626 119.626 115.217 4.409 RESID 26 (V): HA 2.843 2.843 3.219 -0.376 RESID 26 (V): CA 65.743 65.743 65.360 0.383 RESID 26 (V): CB 30.577 30.577 30.463 0.114 RESID 26 (V): H 7.513 7.513 7.780 -0.267 RESID 27 (V): N 117.230 117.230 114.802 2.428 RESID 27 (V): HA 3.554 3.554 3.701 -0.147 RESID 27 (V): CA 65.759 65.759 65.186 0.573 RESID 27 (V): CB 31.638 31.638 31.213 0.425 RESID 27 (V): H 7.822 7.822 7.216 0.606 RESID 28 (R): N 118.438 118.438 119.313 -0.875 RESID 28 (R): HA 3.898 3.898 4.106 -0.208 RESID 28 (R): CA 58.939 58.939 58.967 -0.028 RESID 28 (R): CB 30.990 30.990 30.350 0.640 RESID 28 (R): H 7.547 7.547 7.526 0.021 RESID 29 (Y): N 112.829 112.829 116.240 -3.411 RESID 29 (Y): HA 4.844 4.844 4.850 -0.006 RESID 29 (Y): CA 60.998 60.998 59.185 1.813 RESID 29 (Y): CB 40.847 40.847 38.151 2.696 RESID 29 (Y): H 7.791 7.791 7.431 0.360 RESID 30 (Q): N 123.084 123.084 121.382 1.702 RESID 30 (Q): HA 4.152 4.152 4.349 -0.197 RESID 30 (Q): CA 61.284 61.284 59.611 1.673 RESID 30 (Q): CB 26.877 26.877 28.416 -1.538 RESID 30 (Q): H 9.056 9.056 8.222 0.834 RESID 31 (H): N 122.297 122.297 117.259 5.038 RESID 31 (H): HA 4.476 4.476 4.537 -0.061 RESID 31 (H): CA 59.280 59.280 58.877 0.403 RESID 31 (H): CB 29.558 29.558 30.002 -0.444 RESID 31 (H): H 8.486 8.486 8.219 0.267 RESID 32 (K): N 122.300 122.300 120.453 1.847 RESID 32 (K): HA 4.081 4.081 4.136 -0.055 RESID 32 (K): CA 58.919 58.919 59.194 -0.275 RESID 32 (K): CB 32.569 32.569 32.638 -0.069 RESID 32 (K): H 7.801 7.801 8.032 -0.231 RESID 33 (V): N 119.668 119.668 119.459 0.209 RESID 33 (V): HA 3.480 3.480 3.797 -0.317 RESID 33 (V): CA 66.912 66.912 66.320 0.592 RESID 33 (V): CB 31.020 31.020 31.675 -0.655 RESID 33 (V): H 8.773 8.773 8.811 -0.038 RESID 34 (A): N 122.504 122.504 121.212 1.292 RESID 34 (A): HA 3.766 3.766 4.021 -0.255 RESID 34 (A): CA 55.657 55.657 54.870 0.787 RESID 34 (A): CB 17.538 17.538 18.143 -0.605 RESID 34 (A): H 8.489 8.489 7.819 0.670 RESID 35 (S): N 113.320 113.320 113.947 -0.627 RESID 35 (S): HA 4.071 4.071 4.283 -0.212 RESID 35 (S): CA 61.635 61.635 61.126 0.509 RESID 35 (S): CB 62.638 62.638 63.099 -0.461 RESID 35 (S): H 7.903 7.903 7.467 0.436 RESID 36 (L): N 122.623 122.623 118.716 3.907 RESID 36 (L): HA 4.080 4.080 4.400 -0.320 RESID 36 (L): CA 57.752 57.752 57.643 0.109 RESID 36 (L): CB 42.334 42.334 41.736 0.598 RESID 36 (L): H 7.518 7.518 7.421 0.097 RESID 37 (V): N 113.939 113.939 120.269 -6.330 RESID 37 (V): HA 3.751 3.751 4.170 -0.419 RESID 37 (V): CA 65.776 65.776 63.901 1.875 RESID 37 (V): CB 31.320 31.320 30.620 0.700 RESID 37 (V): H 8.596 8.596 8.433 0.163 RESID 38 (S): N 116.049 116.049 115.325 0.724 RESID 38 (S): HA 4.265 4.265 4.404 -0.139 RESID 38 (S): CA 60.714 60.714 59.762 0.952 RESID 38 (S): CB 63.063 63.063 62.656 0.407 RESID 38 (S): H 8.179 8.179 7.596 0.583 RESID 39 (R): N 118.931 118.931 118.625 0.306 RESID 39 (R): HA 4.022 4.022 4.053 -0.031 RESID 39 (R): CA 57.401 57.401 57.415 -0.014 RESID 39 (R): CB 29.566 29.566 30.273 -0.707 RESID 39 (R): H 7.292 7.292 7.332 -0.040 RESID 40 (Y): N 114.038 114.038 116.161 -2.123 RESID 40 (Y): HA 4.502 4.502 4.645 -0.143 RESID 40 (Y): CA 58.976 58.976 58.155 0.821 RESID 40 (Y): CB 42.285 42.285 41.026 1.258 RESID 40 (Y): H 7.809 7.809 7.592 0.217 RESID 41 (V): N 112.714 112.714 113.236 -0.522 RESID 41 (V): HA 4.907 4.907 4.702 0.205 RESID 41 (V): CA 57.713 57.713 58.216 -0.503 RESID 41 (V): CB 32.855 32.855 33.521 -0.666 RESID 41 (V): H 7.353 7.353 7.631 -0.278 RESID 42 (P): HA 4.421 4.421 4.755 -0.334 RESID 42 (P): CA 62.479 62.479 62.615 -0.136 RESID 42 (P): CB 32.542 32.542 32.704 -0.162 RESID 43 (S): N 116.960 116.960 114.473 2.487 RESID 43 (S): HA 4.021 4.021 4.234 -0.213 RESID 43 (S): CA 61.940 61.940 59.994 1.946 RESID 43 (S): CB 58.147 58.147 62.743 -4.596 RESID 43 (S): H 8.647 8.647 8.441 0.206 RESID 44 (G): N 107.725 107.725 109.062 -1.337 RESID 44 (G): CA 46.165 46.165 45.478 0.687 RESID 44 (G): H 8.839 8.839 8.224 0.615 RESID 45 (D): N 117.523 117.523 119.907 -2.384 RESID 45 (D): HA 4.881 4.881 4.771 0.110 RESID 45 (D): CA 54.731 54.731 54.304 0.427 RESID 45 (D): CB 42.329 42.329 42.989 -0.660 RESID 45 (D): H 7.763 7.763 7.882 -0.119 RESID 46 (V): N 119.354 119.354 121.719 -2.365 RESID 46 (V): HA 3.251 3.251 3.936 -0.685 RESID 46 (V): CA 68.653 68.653 66.347 2.306 RESID 46 (V): CB 29.555 29.555 31.060 -1.505 RESID 46 (V): H 7.184 7.184 7.733 -0.549 RESID 47 (P): HA 4.134 4.134 4.326 -0.192 RESID 47 (P): CA 66.325 66.325 65.394 0.931 RESID 47 (P): CB 30.646 30.646 31.390 -0.744 RESID 48 (D): N 116.915 116.915 118.394 -1.479 RESID 48 (D): HA 4.406 4.406 4.484 -0.078 RESID 48 (D): CA 57.138 57.138 56.054 1.084 RESID 48 (D): CB 40.514 40.514 41.104 -0.590 RESID 48 (D): H 7.504 7.504 7.519 -0.015 RESID 49 (V): N 121.927 121.927 119.118 2.809 RESID 49 (V): HA 3.343 3.343 3.618 -0.275 RESID 49 (V): CA 66.090 66.090 65.181 0.909 RESID 49 (V): CB 30.616 30.616 31.241 -0.625 RESID 49 (V): H 7.759 7.759 7.342 0.417 RESID 50 (V): N 120.541 120.541 120.511 0.030 RESID 50 (V): HA 3.230 3.230 3.283 -0.053 RESID 50 (V): CA 67.236 67.236 66.743 0.493 RESID 50 (V): CB 31.468 31.468 31.263 0.205 RESID 50 (V): H 8.706 8.706 7.490 1.216 RESID 51 (Q): N 116.338 116.338 119.404 -3.066 RESID 51 (Q): HA 4.228 4.228 4.036 0.192 RESID 51 (Q): CA 59.226 59.226 59.288 -0.062 RESID 51 (Q): CB 28.364 28.364 28.554 -0.190 RESID 51 (Q): H 7.753 7.753 7.513 0.240 RESID 52 (E): N 119.610 119.610 119.934 -0.324 RESID 52 (E): HA 4.093 4.093 4.096 -0.003 RESID 52 (E): CA 59.077 59.077 58.945 0.132 RESID 52 (E): CB 28.924 28.924 29.554 -0.630 RESID 52 (E): H 7.980 7.980 8.097 -0.117 RESID 53 (A): N 121.821 121.821 122.201 -0.380 RESID 53 (A): HA 3.914 3.914 4.110 -0.196 RESID 53 (A): CA 55.080 55.080 54.740 0.340 RESID 53 (A): CB 16.773 16.773 18.280 -1.507 RESID 53 (A): H 8.710 8.710 7.681 1.029 RESID 54 (F): N 114.149 114.149 117.711 -3.562 RESID 54 (F): HA 4.449 4.449 4.595 -0.146 RESID 54 (F): CA 63.361 63.361 59.556 3.805 RESID 54 (F): CB 38.747 38.747 38.547 0.200 RESID 54 (F): H 8.039 8.039 7.648 0.391 RESID 55 (I): N 122.502 122.502 120.130 2.372 RESID 55 (I): HA 3.956 3.956 3.789 0.167 RESID 55 (I): CA 64.891 64.891 65.592 -0.701 RESID 55 (I): CB 37.487 37.487 37.906 -0.419 RESID 55 (I): H 8.213 8.213 8.482 -0.269 RESID 56 (K): N 120.433 120.433 120.206 0.227 RESID 56 (K): HA 3.879 3.879 4.131 -0.252 RESID 56 (K): CA 59.203 59.203 59.227 -0.024 RESID 56 (K): CB 31.382 31.382 32.599 -1.217 RESID 56 (K): H 8.500 8.500 8.272 0.228 RESID 57 (A): N 121.318 121.318 122.657 -1.339 RESID 57 (A): HA 4.023 4.023 4.160 -0.137 RESID 57 (A): CA 54.768 54.768 55.155 -0.387 RESID 57 (A): CB 17.986 17.986 18.631 -0.645 RESID 57 (A): H 8.542 8.542 8.117 0.425 RESID 58 (Y): N 117.483 117.483 119.408 -1.925 RESID 58 (Y): HA 3.629 3.629 3.744 -0.115 RESID 58 (Y): CA 61.601 61.601 61.490 0.111 RESID 58 (Y): CB 37.707 37.707 38.147 -0.440 RESID 58 (Y): H 8.447 8.447 8.063 0.384 RESID 59 (R): N 116.176 116.176 118.124 -1.948 RESID 59 (R): HA 3.896 3.896 4.001 -0.105 RESID 59 (R): CA 58.265 58.265 58.422 -0.157 RESID 59 (R): CB 30.045 30.045 30.177 -0.132 RESID 59 (R): H 8.128 8.128 7.756 0.371 RESID 60 (A): N 119.750 119.750 120.395 -0.645 RESID 60 (A): HA 4.773 4.773 4.446 0.327 RESID 60 (A): CA 51.517 51.517 53.070 -1.553 RESID 60 (A): CB 19.135 19.135 19.391 -0.256 RESID 60 (A): H 7.881 7.881 7.572 0.309 RESID 61 (L): N 124.006 124.006 120.987 3.019 RESID 61 (L): HA 4.100 4.100 3.998 0.102 RESID 61 (L): CA 58.031 58.031 56.980 1.051 RESID 61 (L): CB 42.026 42.026 42.015 0.011 RESID 61 (L): H 7.582 7.582 8.124 -0.542 RESID 62 (D): N 117.570 117.570 119.431 -1.861 RESID 62 (D): HA 4.326 4.326 4.397 -0.071 RESID 62 (D): CA 56.466 56.466 55.986 0.480 RESID 62 (D): CB 39.677 39.677 40.573 -0.896 RESID 62 (D): H 8.503 8.503 8.015 0.488 RESID 63 (S): N 112.949 112.949 113.866 -0.917 RESID 63 (S): HA 4.451 4.451 4.498 -0.047 RESID 63 (S): CA 58.356 58.356 58.107 0.249 RESID 63 (S): CB 64.568 64.568 64.725 -0.157 RESID 63 (S): H 8.295 8.295 7.535 0.760 RESID 64 (F): N 124.863 124.863 124.043 0.820 RESID 64 (F): HA 4.171 4.171 4.198 -0.027 RESID 64 (F): CA 57.702 57.702 58.803 -1.101 RESID 64 (F): CB 37.881 37.881 39.344 -1.463 RESID 64 (F): H 7.564 7.564 7.500 0.064 RESID 65 (R): N 127.111 127.111 124.904 2.207 RESID 65 (R): HA 4.195 4.195 4.262 -0.067 RESID 65 (R): CA 54.515 54.515 55.274 -0.759 RESID 65 (R): CB 30.465 30.465 30.655 -0.190 RESID 65 (R): H 8.242 8.242 7.759 0.483 RESID 66 (G): N 104.341 104.341 107.548 -3.207 RESID 66 (G): CA 46.157 46.157 44.802 1.355 RESID 66 (G): H 5.936 5.936 6.102 -0.166 RESID 67 (D): N 117.451 117.451 119.018 -1.567 RESID 67 (D): HA 4.370 4.370 4.581 -0.211 RESID 67 (D): CA 53.900 53.900 55.163 -1.263 RESID 67 (D): CB 39.634 39.634 40.968 -1.334 RESID 67 (D): H 8.128 8.128 8.202 -0.074 RESID 68 (S): N 112.731 112.731 113.134 -0.403 RESID 68 (S): HA 4.545 4.545 4.572 -0.027 RESID 68 (S): CA 56.581 56.581 57.566 -0.985 RESID 68 (S): CB 66.045 66.045 65.823 0.222 RESID 68 (S): H 7.584 7.584 7.433 0.151 RESID 69 (A): N 122.244 122.244 123.031 -0.787 RESID 69 (A): HA 4.420 4.420 4.407 0.013 RESID 69 (A): CA 52.389 52.389 52.388 0.001 RESID 69 (A): CB 18.257 18.257 19.334 -1.077 RESID 69 (A): H 8.469 8.469 8.389 0.080 RESID 70 (F): N 125.361 125.361 124.355 1.006 RESID 70 (F): HA 3.899 3.899 3.934 -0.035 RESID 70 (F): CA 61.855 61.855 61.353 0.502 RESID 70 (F): CB 38.164 38.164 39.550 -1.386 RESID 70 (F): H 9.250 9.250 9.266 -0.016 RESID 71 (Y): N 114.896 114.896 116.029 -1.133 RESID 71 (Y): HA 3.247 3.247 3.771 -0.524 RESID 71 (Y): CA 60.095 60.095 60.556 -0.461 RESID 71 (Y): CB 35.773 35.773 36.934 -1.161 RESID 71 (Y): H 8.315 8.315 8.494 -0.179 RESID 72 (T): N 115.281 115.281 117.110 -1.829 RESID 72 (T): HA 3.477 3.477 3.983 -0.506 RESID 72 (T): CA 65.532 65.532 65.974 -0.442 RESID 72 (T): CB 68.433 68.433 67.820 0.613 RESID 72 (T): H 5.906 5.906 6.944 -1.038 RESID 73 (W): N 123.677 123.677 123.322 0.355 RESID 73 (W): HA 3.905 3.905 4.328 -0.423 RESID 73 (W): CA 61.371 61.371 60.664 0.707 RESID 73 (W): CB 28.997 28.997 29.508 -0.511 RESID 73 (W): H 7.083 7.083 7.713 -0.630 RESID 74 (L): N 120.351 120.351 120.473 -0.122 RESID 74 (L): HA 3.217 3.217 3.709 -0.492 RESID 74 (L): CA 56.839 56.839 56.370 0.470 RESID 74 (L): CB 41.119 41.119 41.300 -0.181 RESID 74 (L): H 8.175 8.175 7.673 0.502 RESID 75 (Y): N 118.772 118.772 117.089 1.683 RESID 75 (Y): HA 3.886 3.886 4.227 -0.341 RESID 75 (Y): CA 58.091 58.091 59.600 -1.510 RESID 75 (Y): CB 36.073 36.073 37.315 -1.242 RESID 75 (Y): H 8.632 8.632 7.804 0.828 RESID 76 (R): N 118.716 118.716 118.204 0.512 RESID 76 (R): HA 3.811 3.811 4.059 -0.248 RESID 76 (R): CA 59.508 59.508 58.751 0.757 RESID 76 (R): CB 27.174 27.174 30.074 -2.900 RESID 76 (R): H 7.322 7.322 7.474 -0.152 RESID 77 (I): N 119.825 119.825 119.630 0.195 RESID 77 (I): HA 3.410 3.410 3.754 -0.344 RESID 77 (I): CA 64.284 64.284 61.939 2.345 RESID 77 (I): CB 37.244 37.244 36.311 0.933 RESID 77 (I): H 6.962 6.962 7.438 -0.476 RESID 78 (A): N 125.399 125.399 123.053 2.346 RESID 78 (A): HA 3.606 3.606 4.094 -0.488 RESID 78 (A): CA 55.641 55.641 54.953 0.688 RESID 78 (A): CB 18.236 18.236 18.587 -0.351 RESID 78 (A): H 8.718 8.718 7.510 1.208 RESID 79 (V): N 117.922 117.922 117.655 0.267 RESID 79 (V): HA 3.068 3.068 3.613 -0.545 RESID 79 (V): CA 67.057 67.057 64.519 2.538 RESID 79 (V): CB 31.370 31.370 31.346 0.024 RESID 79 (V): H 8.312 8.312 7.588 0.724 RESID 80 (N): N 117.896 117.896 118.426 -0.530 RESID 80 (N): HA 4.170 4.170 4.533 -0.363 RESID 80 (N): CA 56.242 56.242 55.817 0.425 RESID 80 (N): CB 37.888 37.888 38.041 -0.153 RESID 80 (N): H 7.845 7.845 7.792 0.053 RESID 81 (T): N 116.982 116.982 116.763 0.219 RESID 81 (T): HA 3.769 3.769 4.174 -0.405 RESID 81 (T): CA 66.887 66.887 66.091 0.796 RESID 81 (T): CB 68.135 68.135 68.558 -0.423 RESID 81 (T): H 8.199 8.199 7.477 0.722 RESID 82 (A): N 124.705 124.705 124.215 0.490 RESID 82 (A): HA 3.800 3.800 4.020 -0.220 RESID 82 (A): CA 55.079 55.079 55.019 0.060 RESID 82 (A): CB 18.012 18.012 18.176 -0.164 RESID 82 (A): H 8.104 8.104 7.577 0.527 RESID 83 (K): N 115.777 115.777 116.467 -0.690 RESID 83 (K): HA 4.165 4.165 4.067 0.098 RESID 83 (K): CA 56.256 56.256 59.249 -2.994 RESID 83 (K): CB 31.906 31.906 32.416 -0.510 RESID 83 (K): H 8.257 8.257 7.688 0.569 RESID 84 (N): N 116.514 116.514 117.935 -1.421 RESID 84 (N): HA 4.494 4.494 4.546 -0.052 RESID 84 (N): CA 55.013 55.013 55.389 -0.376 RESID 84 (N): CB 38.672 38.672 38.796 -0.124 RESID 84 (N): H 7.770 7.770 7.651 0.119 RESID 85 (Y): N 122.857 122.857 120.597 2.260 RESID 85 (Y): HA 4.154 4.154 4.257 -0.103 RESID 85 (Y): CA 61.126 61.126 61.500 -0.374 RESID 85 (Y): CB 38.175 38.175 38.855 -0.680 RESID 85 (Y): H 7.895 7.895 7.922 -0.027 RESID 86 (L): N 119.289 119.289 117.227 2.062 RESID 86 (L): HA 4.014 4.014 4.073 -0.059 RESID 86 (L): CA 57.177 57.177 57.059 0.118 RESID 86 (L): CB 41.702 41.702 42.243 -0.541 RESID 86 (L): H 7.790 7.790 7.699 0.091 RESID 87 (V): N 118.882 118.882 115.818 3.064 RESID 87 (V): HA 3.789 3.789 3.972 -0.183 RESID 87 (V): CA 64.856 64.856 64.736 0.120 RESID 87 (V): CB 31.934 31.934 30.893 1.040 RESID 87 (V): H 7.680 7.680 7.420 0.260 RESID 88 (A): N 123.754 123.754 121.139 2.615 RESID 88 (A): HA 4.085 4.085 4.222 -0.137 RESID 88 (A): CA 53.879 53.879 54.315 -0.436 RESID 88 (A): CB 18.287 18.287 18.481 -0.194 RESID 88 (A): H 7.972 7.972 7.562 0.410 RESID 89 (Q): N 116.479 116.479 115.648 0.831 RESID 89 (Q): HA 4.042 4.042 4.328 -0.286 RESID 89 (Q): CA 56.515 56.515 55.721 0.794 RESID 89 (Q): CB 29.054 29.054 30.046 -0.992 RESID 89 (Q): H 7.946 7.946 7.743 0.203 RESID 90 (G): N 107.603 107.603 108.335 -0.732 RESID 90 (G): CA 45.563 45.563 45.751 -0.188 RESID 90 (G): H 7.999 7.999 7.951 0.048 RESID 91 (R): N 119.511 119.511 117.267 2.244 RESID 91 (R): HA 4.278 4.278 4.399 -0.121 RESID 91 (R): CA 55.967 55.967 55.078 0.889 RESID 91 (R): CB 31.151 31.151 31.032 0.119 RESID 91 (R): H 7.837 7.837 7.500 0.337 RESID 92 (R): N 120.571 120.571 121.357 -0.786 RESID 92 (R): HA 4.229 4.229 4.119 0.110 RESID 92 (R): CA 56.322 56.322 57.318 -0.996 RESID 92 (R): CB 30.481 30.481 29.947 0.534 RESID 92 (R): H 8.035 8.035 7.789 0.246 RESID 93 (L): N 122.014 122.014 122.519 -0.505 RESID 93 (L): HA 4.219 4.219 4.101 0.118 RESID 93 (L): CA 56.360 56.360 56.394 -0.034 RESID 93 (L): CB 42.290 42.290 40.987 1.303 RESID 93 (L): H 8.136 8.136 8.524 -0.388 RESID 94 (E): N 120.835 120.835 119.845 0.990 RESID 94 (E): HA 4.238 4.238 4.264 -0.026 RESID 94 (E): CA 56.275 56.275 57.692 -1.417 RESID 94 (E): CB 29.198 29.198 30.605 -1.407 RESID 94 (E): H 8.212 8.212 7.871 0.341 RESID 95 (L): N 122.207 122.207 115.368 6.839 RESID 95 (L): HA 4.289 4.289 4.552 -0.263 RESID 95 (L): CA 55.350 55.350 54.877 0.472 RESID 95 (L): CB 42.072 42.072 42.608 -0.536 RESID 95 (L): H 8.055 8.055 7.565 0.490 RESID 96 (V): N 121.465 121.465 118.498 2.967 RESID 96 (V): HA 4.287 4.287 3.865 0.422 RESID 96 (V): CA 55.222 55.222 62.481 -7.259 RESID 96 (V): CB 32.434 32.434 30.820 1.614 RESID 96 (V): H 7.862 7.862 7.977 -0.115 RESID 97 (P): HA 4.350 4.350 4.532 -0.182 RESID 97 (P): CA 63.059 63.059 63.273 -0.214 RESID 97 (P): CB 31.840 31.840 32.369 -0.529 RESID 98 (R): N 121.912 121.912 116.744 5.168 RESID 98 (R): CA 59.001 59.001 56.380 2.622 RESID 98 (R): CB 33.200 33.200 28.374 4.826 RESID 98 (R): H 8.432 8.432 8.758 -0.326 RESID 99 (G): N 109.968 109.968 107.980 1.988 RESID 99 (G): CA 47.700 47.700 44.858 2.842 RESID 99 (G): H 8.430 8.430 7.724 0.706 RESID 100 (S): N 115.520 115.520 115.023 0.497 RESID 100 (S): CA 60.831 60.831 57.949 2.882 RESID 100 (S): CB 66.378 66.378 63.736 2.642 RESID 100 (S): H 8.115 8.115 8.322 -0.207 RESID 101 (H): N 121.084 121.084 121.414 -0.330 RESID 101 (H): CA 64.846 64.846 55.982 8.864 RESID 101 (H): CB 35.097 35.097 31.776 3.321 RESID 101 (H): H 8.090 8.090 7.704 0.386 RESID 102 (H): N 123.773 123.773 120.566 3.207 RESID 102 (H): CA 58.566 58.566 55.603 2.962 RESID 102 (H): CB 32.746 32.746 32.745 0.001 RESID 102 (H): H 8.332 8.332 7.846 0.486 RESID 103 (H): N 120.819 120.819 117.625 3.194 RESID 103 (H): CA 58.566 58.566 55.992 2.575 RESID 103 (H): CB 32.746 32.746 30.584 2.162 RESID 103 (H): H 8.234 8.234 8.575 -0.341 RESID 104 (H): N 125.271 125.271 117.551 7.720 RESID 104 (H): CA 59.771 59.771 57.039 2.732 RESID 104 (H): CB 32.682 32.682 29.766 2.916 RESID 104 (H): H 8.032 8.032 8.871 -0.839 N HA C CA CB H RESID 5 (L): 0.539 -0.173 ----- -1.319 -1.137 -0.049 RESID 6 (T): -0.372 -0.247 ----- 0.126 -1.250 -0.261 RESID 7 (D): -0.895 -0.011 ----- 0.310 -0.810 -0.019 RESID 8 (Q): -3.005 -0.343 ----- 1.002 -0.369 0.048 RESID 9 (V): 0.531 -0.452 ----- 2.090 -0.026 -0.200 RESID 10 (L): -2.197 -0.202 ----- -0.149 -0.193 -0.521 RESID 11 (V): 0.868 0.252 ----- -6.527 -0.113 1.104 RESID 12 (E): -1.370 -0.015 ----- 0.497 -0.480 0.376 RESID 13 (R): -2.352 -0.081 ----- 0.423 -2.834 -0.101 RESID 14 (V): 6.578 -0.513 ----- 1.687 -0.195 0.992 RESID 15 (Q): 1.530 -0.022 ----- 0.895 -0.481 1.161 RESID 16 (K): -0.689 0.083 ----- -0.109 0.076 0.011 RESID 17 (G): 0.422 ----- ----- 0.433 ----- 0.371 RESID 18 (D): -1.977 -0.094 ----- -0.440 1.041 0.293 RESID 19 (Q): -0.667 0.079 ----- 0.016 -0.523 0.400 RESID 20 (K): 1.605 -0.002 ----- -0.078 -0.368 0.008 RESID 21 (A): 0.866 -0.285 ----- 0.378 0.202 -0.381 RESID 22 (F): -2.596 -0.152 ----- 0.981 -1.568 -0.129 RESID 23 (N): -3.122 -0.066 ----- -0.378 -0.523 -0.207 RESID 24 (L): -0.756 -0.109 ----- 0.985 -0.534 -0.044 RESID 25 (L): -0.145 -0.273 ----- 0.215 -0.572 -0.138 RESID 26 (V): 4.409 -0.376 ----- 0.383 0.114 -0.267 RESID 27 (V): 2.428 -0.147 ----- 0.573 0.425 0.606 RESID 28 (R): -0.875 -0.208 ----- -0.028 0.640 0.021 RESID 29 (Y): -3.411 -0.006 ----- 1.813 2.696 0.360 RESID 30 (Q): 1.702 -0.197 ----- 1.673 -1.538 0.834 RESID 31 (H): 5.038 -0.061 ----- 0.403 -0.444 0.267 RESID 32 (K): 1.847 -0.055 ----- -0.275 -0.069 -0.231 RESID 33 (V): 0.209 -0.317 ----- 0.592 -0.655 -0.038 RESID 34 (A): 1.292 -0.255 ----- 0.787 -0.605 0.670 RESID 35 (S): -0.627 -0.212 ----- 0.509 -0.461 0.436 RESID 36 (L): 3.907 -0.320 ----- 0.109 0.598 0.097 RESID 37 (V): -6.330 -0.419 ----- 1.875 0.700 0.163 RESID 38 (S): 0.724 -0.139 ----- 0.952 0.407 0.583 RESID 39 (R): 0.306 -0.031 ----- -0.014 -0.707 -0.040 RESID 40 (Y): -2.123 -0.143 ----- 0.821 1.258 0.217 RESID 41 (V): -0.522 0.205 ----- -0.503 -0.666 -0.278 RESID 42 (P): ----- -0.334 ----- -0.136 -0.162 ----- RESID 43 (S): 2.487 -0.213 ----- 1.946 -4.596 0.206 RESID 44 (G): -1.337 ----- ----- 0.687 ----- 0.615 RESID 45 (D): -2.384 0.110 ----- 0.427 -0.660 -0.119 RESID 46 (V): -2.365 -0.685 ----- 2.306 -1.505 -0.549 RESID 47 (P): ----- -0.192 ----- 0.931 -0.744 ----- RESID 48 (D): -1.479 -0.078 ----- 1.084 -0.590 -0.015 RESID 49 (V): 2.809 -0.275 ----- 0.909 -0.625 0.417 RESID 50 (V): 0.030 -0.053 ----- 0.493 0.205 1.216 RESID 51 (Q): -3.066 0.192 ----- -0.062 -0.190 0.240 RESID 52 (E): -0.324 -0.003 ----- 0.132 -0.630 -0.117 RESID 53 (A): -0.380 -0.196 ----- 0.340 -1.507 1.029 RESID 54 (F): -3.562 -0.146 ----- 3.805 0.200 0.391 RESID 55 (I): 2.372 0.167 ----- -0.701 -0.419 -0.269 RESID 56 (K): 0.227 -0.252 ----- -0.024 -1.217 0.228 RESID 57 (A): -1.339 -0.137 ----- -0.387 -0.645 0.425 RESID 58 (Y): -1.925 -0.115 ----- 0.111 -0.440 0.384 RESID 59 (R): -1.948 -0.105 ----- -0.157 -0.132 0.371 RESID 60 (A): -0.645 0.327 ----- -1.553 -0.256 0.309 RESID 61 (L): 3.019 0.102 ----- 1.051 0.011 -0.542 RESID 62 (D): -1.861 -0.071 ----- 0.480 -0.896 0.488 RESID 63 (S): -0.917 -0.047 ----- 0.249 -0.157 0.760 RESID 64 (F): 0.820 -0.027 ----- -1.101 -1.463 0.064 RESID 65 (R): 2.207 -0.067 ----- -0.759 -0.190 0.483 RESID 66 (G): -3.207 ----- ----- 1.355 ----- -0.166 RESID 67 (D): -1.567 -0.211 ----- -1.263 -1.334 -0.074 RESID 68 (S): -0.403 -0.027 ----- -0.985 0.222 0.151 RESID 69 (A): -0.787 0.013 ----- 0.001 -1.077 0.080 RESID 70 (F): 1.006 -0.035 ----- 0.502 -1.386 -0.016 RESID 71 (Y): -1.133 -0.524 ----- -0.461 -1.161 -0.179 RESID 72 (T): -1.829 -0.506 ----- -0.442 0.613 -1.038 RESID 73 (W): 0.355 -0.423 ----- 0.707 -0.511 -0.630 RESID 74 (L): -0.122 -0.492 ----- 0.470 -0.181 0.502 RESID 75 (Y): 1.683 -0.341 ----- -1.510 -1.242 0.828 RESID 76 (R): 0.512 -0.248 ----- 0.757 -2.900 -0.152 RESID 77 (I): 0.195 -0.344 ----- 2.345 0.933 -0.476 RESID 78 (A): 2.346 -0.488 ----- 0.688 -0.351 1.208 RESID 79 (V): 0.267 -0.545 ----- 2.538 0.024 0.724 RESID 80 (N): -0.530 -0.363 ----- 0.425 -0.153 0.053 RESID 81 (T): 0.219 -0.405 ----- 0.796 -0.423 0.722 RESID 82 (A): 0.490 -0.220 ----- 0.060 -0.164 0.527 RESID 83 (K): -0.690 0.098 ----- -2.994 -0.510 0.569 RESID 84 (N): -1.421 -0.052 ----- -0.376 -0.124 0.119 RESID 85 (Y): 2.260 -0.103 ----- -0.374 -0.680 -0.027 RESID 86 (L): 2.062 -0.059 ----- 0.118 -0.541 0.091 RESID 87 (V): 3.064 -0.183 ----- 0.120 1.040 0.260 RESID 88 (A): 2.615 -0.137 ----- -0.436 -0.194 0.410 RESID 89 (Q): 0.831 -0.286 ----- 0.794 -0.992 0.203 RESID 90 (G): -0.732 ----- ----- -0.188 ----- 0.048 RESID 91 (R): 2.244 -0.121 ----- 0.889 0.119 0.337 RESID 92 (R): -0.786 0.110 ----- -0.996 0.534 0.246 RESID 93 (L): -0.505 0.118 ----- -0.034 1.303 -0.388 RESID 94 (E): 0.990 -0.026 ----- -1.417 -1.407 0.341 RESID 95 (L): 6.839 -0.263 ----- 0.472 -0.536 0.490 RESID 96 (V): 2.967 0.422 ----- -7.259 1.614 -0.115 RESID 97 (P): ----- -0.182 ----- -0.214 -0.529 ----- RESID 98 (R): 5.168 ----- ----- 2.622 4.826 -0.326 RESID 99 (G): 1.988 ----- ----- 2.842 ----- 0.706 RESID 100 (S): 0.497 ----- ----- 2.882 2.642 -0.207 RESID 101 (H): -0.330 ----- ----- 8.864 3.321 0.386 RESID 102 (H): 3.207 ----- ----- 2.962 0.001 0.486 RESID 103 (H): 3.194 ----- ----- 2.575 2.162 -0.341 RESID 104 (H): 7.720 ----- ----- 2.732 2.916 -0.839 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 98 Average Difference: -0.310 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 98 Average Difference: 0.126 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 101 Average Difference: -0.409 +/- 1.735 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 96 Average Difference: 0.203 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 98 Average Difference: -0.170 +/- 0.440 ppm