For BMRB entry 25717: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.651 0.052 RESID 2 (D): CA 54.038 54.038 54.464 -0.426 RESID 2 (D): CB 41.540 41.540 41.039 0.501 RESID 3 (G): N 109.391 109.391 108.372 1.019 RESID 3 (G): CA 46.637 46.637 46.120 0.517 RESID 3 (G): H 8.713 8.713 8.357 0.356 RESID 4 (E): N 120.625 120.625 121.661 -1.036 RESID 4 (E): HA 4.200 4.200 3.986 0.214 RESID 4 (E): CA 58.109 58.109 59.526 -1.417 RESID 4 (E): CB 29.787 29.787 29.406 0.381 RESID 4 (E): H 8.276 8.276 7.947 0.329 RESID 5 (E): N 121.687 121.687 117.983 3.704 RESID 5 (E): HA 4.174 4.174 4.394 -0.220 RESID 5 (E): CA 58.620 58.620 58.657 -0.037 RESID 5 (E): CB 29.819 29.819 28.410 1.409 RESID 5 (E): H 8.253 8.253 8.806 -0.553 RESID 6 (V): N 120.224 120.224 118.850 1.374 RESID 6 (V): HA 3.592 3.592 3.867 -0.275 RESID 6 (V): CA 66.608 66.608 64.891 1.717 RESID 6 (V): CB 32.019 32.019 31.812 0.207 RESID 6 (V): H 8.141 8.141 7.623 0.518 RESID 7 (K): N 118.695 118.695 120.169 -1.474 RESID 7 (K): HA 3.773 3.773 3.939 -0.166 RESID 7 (K): CA 60.822 60.822 60.169 0.653 RESID 7 (K): CB 32.270 32.270 32.194 0.076 RESID 7 (K): H 8.094 8.094 8.129 -0.035 RESID 8 (E): N 117.160 117.160 118.489 -1.329 RESID 8 (E): HA 4.173 4.173 4.052 0.121 RESID 8 (E): CA 58.823 58.823 59.394 -0.571 RESID 8 (E): CB 29.145 29.145 29.120 0.025 RESID 8 (E): H 7.872 7.872 7.866 0.006 RESID 9 (K): N 119.680 119.680 119.512 0.168 RESID 9 (K): HA 4.073 4.073 4.140 -0.067 RESID 9 (K): CA 59.881 59.881 58.969 0.911 RESID 9 (K): CB 32.425 32.425 32.109 0.315 RESID 9 (K): H 8.099 8.099 7.247 0.852 RESID 10 (I): N 119.485 119.485 119.616 -0.131 RESID 10 (I): HA 3.707 3.707 3.502 0.205 RESID 10 (I): CA 65.313 65.313 63.637 1.676 RESID 10 (I): CB 37.492 37.492 36.575 0.917 RESID 10 (I): H 8.206 8.206 7.642 0.564 RESID 11 (R): N 121.174 121.174 119.055 2.119 RESID 11 (R): HA 3.607 3.607 3.852 -0.245 RESID 11 (R): CA 60.538 60.538 60.109 0.429 RESID 11 (R): CB 30.469 30.469 29.818 0.651 RESID 11 (R): H 8.842 8.842 7.503 1.339 RESID 12 (R): N 116.572 116.572 119.061 -2.489 RESID 12 (R): HA 3.939 3.939 4.079 -0.140 RESID 12 (R): CA 59.128 59.128 58.740 0.388 RESID 12 (R): CB 29.488 29.488 29.534 -0.046 RESID 12 (R): H 8.120 8.120 7.538 0.582 RESID 13 (Y): N 120.022 120.022 121.187 -1.165 RESID 13 (Y): HA 4.045 4.045 4.232 -0.187 RESID 13 (Y): CA 61.862 61.862 61.167 0.695 RESID 13 (Y): CB 38.450 38.450 38.169 0.281 RESID 13 (Y): H 7.742 7.742 7.840 -0.098 RESID 14 (I): N 117.773 117.773 119.836 -2.063 RESID 14 (I): HA 3.231 3.231 3.363 -0.132 RESID 14 (I): CA 65.782 65.782 65.541 0.241 RESID 14 (I): CB 37.783 37.783 37.758 0.025 RESID 14 (I): H 8.460 8.460 8.195 0.265 RESID 15 (M): N 116.188 116.188 117.249 -1.061 RESID 15 (M): HA 3.937 3.937 4.146 -0.209 RESID 15 (M): CA 59.310 59.310 57.129 2.181 RESID 15 (M): CB 32.886 32.886 30.985 1.901 RESID 15 (M): H 8.256 8.256 7.823 0.433 RESID 16 (E): N 116.424 116.424 118.351 -1.927 RESID 16 (E): HA 3.978 3.978 4.107 -0.129 RESID 16 (E): CA 58.739 58.739 58.951 -0.212 RESID 16 (E): CB 30.097 30.097 29.279 0.818 RESID 16 (E): H 8.618 8.618 7.754 0.864 RESID 17 (D): N 116.993 116.993 118.770 -1.777 RESID 17 (D): HA 4.591 4.591 4.510 0.081 RESID 17 (D): CA 55.448 55.448 55.547 -0.099 RESID 17 (D): CB 42.633 42.633 41.620 1.013 RESID 17 (D): H 8.109 8.109 7.912 0.197 RESID 18 (L): N 115.680 115.680 119.800 -4.120 RESID 18 (L): HA 4.484 4.484 4.054 0.430 RESID 18 (L): CA 56.053 56.053 56.347 -0.294 RESID 18 (L): CB 41.055 41.055 41.498 -0.444 RESID 18 (L): H 7.148 7.148 7.478 -0.330 RESID 19 (I): N 120.752 120.752 113.976 6.776 RESID 19 (I): HA 3.968 3.968 4.011 -0.043 RESID 19 (I): CA 63.773 63.773 61.539 2.233 RESID 19 (I): CB 37.956 37.956 39.304 -1.348 RESID 19 (I): H 8.019 8.019 7.936 0.083 RESID 20 (G): N 108.656 108.656 107.447 1.209 RESID 20 (G): CA 44.549 44.549 44.595 -0.046 RESID 20 (G): H 8.119 8.119 7.673 0.446 RESID 21 (P): HA 4.379 4.379 4.383 -0.004 RESID 21 (P): CA 64.363 64.363 64.089 0.274 RESID 21 (P): CB 31.995 31.995 31.880 0.115 RESID 22 (S): N 114.216 114.216 116.406 -2.190 RESID 22 (S): HA 4.391 4.391 4.538 -0.147 RESID 22 (S): CA 58.868 58.868 57.325 1.543 RESID 22 (S): CB 63.563 63.563 62.667 0.896 RESID 22 (S): H 8.277 8.277 8.293 -0.016 RESID 23 (A): N 125.173 125.173 125.000 0.173 RESID 23 (A): HA 4.247 4.247 4.172 0.075 RESID 23 (A): CA 52.769 52.769 52.206 0.563 RESID 23 (A): CB 19.303 19.303 18.757 0.546 RESID 23 (A): H 8.041 8.041 7.384 0.657 RESID 24 (K): N 120.879 120.879 127.328 -6.449 RESID 24 (K): HA 4.342 4.342 4.306 0.036 RESID 24 (K): CA 55.878 55.878 56.081 -0.204 RESID 24 (K): CB 33.158 33.158 30.714 2.444 RESID 24 (K): H 8.308 8.308 8.557 -0.249 RESID 25 (E): N 121.217 121.217 122.490 -1.273 RESID 25 (E): HA 4.104 4.104 3.992 0.112 RESID 25 (E): CA 57.857 57.857 59.032 -1.175 RESID 25 (E): CB 29.752 29.752 29.185 0.567 RESID 25 (E): H 8.569 8.569 8.124 0.445 RESID 26 (D): N 117.118 117.118 119.972 -2.854 RESID 26 (D): HA 4.566 4.566 4.500 0.066 RESID 26 (D): CA 54.021 54.021 56.479 -2.458 RESID 26 (D): CB 40.687 40.687 40.524 0.163 RESID 26 (D): H 8.133 8.133 8.554 -0.421 RESID 27 (E): N 118.961 118.961 117.230 1.731 RESID 27 (E): HA 4.235 4.235 4.498 -0.263 RESID 27 (E): CA 56.646 56.646 56.321 0.326 RESID 27 (E): CB 30.661 30.661 30.515 0.146 RESID 27 (E): H 7.854 7.854 7.935 -0.081 RESID 28 (L): N 121.737 121.737 121.473 0.264 RESID 28 (L): HA 4.558 4.558 4.076 0.482 RESID 28 (L): CA 54.446 54.446 56.469 -2.023 RESID 28 (L): CB 43.272 43.272 41.424 1.848 RESID 28 (L): H 7.668 7.668 7.124 0.544 RESID 29 (D): N 126.728 126.728 123.929 2.799 RESID 29 (D): HA 4.813 4.813 4.718 0.095 RESID 29 (D): CA 52.808 52.808 53.298 -0.490 RESID 29 (D): CB 43.104 43.104 43.235 -0.131 RESID 29 (D): H 8.945 8.945 7.937 1.008 RESID 30 (D): N 120.298 120.298 119.005 1.293 RESID 30 (D): HA 4.244 4.244 4.367 -0.122 RESID 30 (D): CA 57.353 57.353 56.432 0.921 RESID 30 (D): CB 40.143 40.143 41.106 -0.963 RESID 30 (D): H 8.493 8.493 8.595 -0.102 RESID 31 (Q): N 111.146 111.146 117.602 -6.456 RESID 31 (Q): HA 4.580 4.580 4.280 0.300 RESID 31 (Q): CA 54.449 54.449 56.470 -2.021 RESID 31 (Q): CB 30.030 30.030 29.191 0.839 RESID 31 (Q): H 8.231 8.231 8.023 0.208 RESID 32 (T): N 123.365 123.365 117.917 5.448 RESID 32 (T): HA 3.851 3.851 4.107 -0.256 RESID 32 (T): CA 62.779 62.779 60.893 1.886 RESID 32 (T): CB 69.835 69.835 68.790 1.044 RESID 32 (T): H 7.657 7.657 7.437 0.220 RESID 33 (P): HA 4.827 4.827 4.519 0.308 RESID 33 (P): CA 61.776 61.776 62.653 -0.877 RESID 33 (P): CB 29.884 29.884 31.943 -2.059 RESID 34 (L): N 126.593 126.593 127.087 -0.494 RESID 34 (L): HA 3.820 3.820 3.899 -0.079 RESID 34 (L): CA 57.775 57.775 57.721 0.055 RESID 34 (L): CB 42.523 42.523 41.582 0.941 RESID 34 (L): H 7.977 7.977 8.432 -0.455 RESID 35 (L): N 117.797 117.797 119.470 -1.673 RESID 35 (L): HA 4.514 4.514 4.130 0.384 RESID 35 (L): CA 56.542 56.542 57.753 -1.211 RESID 35 (L): CB 41.282 41.282 40.779 0.503 RESID 35 (L): H 8.186 8.186 7.907 0.279 RESID 36 (E): N 121.387 121.387 119.764 1.623 RESID 36 (E): HA 4.108 4.108 4.222 -0.114 RESID 36 (E): CA 59.084 59.084 58.974 0.110 RESID 36 (E): CB 29.515 29.515 29.667 -0.152 RESID 36 (E): H 7.856 7.856 8.262 -0.406 RESID 37 (W): N 115.386 115.386 118.346 -2.960 RESID 37 (W): HA 4.935 4.935 4.898 0.037 RESID 37 (W): CA 56.067 56.067 56.248 -0.181 RESID 37 (W): CB 29.021 29.021 28.812 0.209 RESID 37 (W): H 8.167 8.167 7.564 0.603 RESID 38 (G): N 106.787 106.787 107.445 -0.658 RESID 38 (G): CA 46.211 46.211 46.241 -0.030 RESID 38 (G): H 7.699 7.699 7.631 0.068 RESID 39 (I): N 120.588 120.588 118.452 2.136 RESID 39 (I): HA 3.754 3.754 3.857 -0.103 RESID 39 (I): CA 63.883 63.883 63.253 0.630 RESID 39 (I): CB 38.526 38.526 38.615 -0.089 RESID 39 (I): H 7.681 7.681 8.020 -0.339 RESID 40 (L): N 115.099 115.099 118.250 -3.151 RESID 40 (L): HA 4.917 4.917 4.758 0.159 RESID 40 (L): CA 52.268 52.268 53.574 -1.306 RESID 40 (L): CB 43.163 43.163 43.338 -0.175 RESID 40 (L): H 7.307 7.307 7.342 -0.035 RESID 41 (N): N 117.194 117.194 122.694 -5.500 RESID 41 (N): HA 4.586 4.586 4.789 -0.203 RESID 41 (N): CA 51.909 51.909 53.387 -1.478 RESID 41 (N): CB 39.768 39.768 40.070 -0.302 RESID 41 (N): H 8.416 8.416 8.823 -0.407 RESID 42 (S): N 113.273 113.273 121.689 -8.416 RESID 42 (S): HA 4.101 4.101 3.983 0.118 RESID 42 (S): CA 61.028 61.028 61.061 -0.033 RESID 42 (S): CB 65.688 65.688 62.190 3.498 RESID 42 (S): H 9.113 9.113 8.755 0.358 RESID 43 (M): N 118.824 118.824 120.267 -1.443 RESID 43 (M): HA 4.439 4.439 4.255 0.184 RESID 43 (M): CA 57.210 57.210 57.921 -0.711 RESID 43 (M): CB 32.468 32.468 31.566 0.902 RESID 43 (M): H 8.265 8.265 8.416 -0.151 RESID 44 (N): N 117.935 117.935 115.729 2.206 RESID 44 (N): HA 4.676 4.676 4.696 -0.020 RESID 44 (N): CA 53.901 53.901 54.026 -0.126 RESID 44 (N): CB 38.401 38.401 38.407 -0.007 RESID 44 (N): H 8.305 8.305 8.200 0.105 RESID 45 (I): N 122.219 122.219 121.046 1.173 RESID 45 (I): HA 3.771 3.771 3.890 -0.119 RESID 45 (I): CA 64.794 64.794 63.823 0.971 RESID 45 (I): CB 37.720 37.720 37.862 -0.142 RESID 45 (I): H 8.413 8.413 7.141 1.272 RESID 46 (V): N 120.187 120.187 119.274 0.913 RESID 46 (V): HA 3.701 3.701 3.754 -0.053 RESID 46 (V): CA 66.237 66.237 65.198 1.039 RESID 46 (V): CB 31.282 31.282 30.462 0.820 RESID 46 (V): H 7.375 7.375 7.674 -0.299 RESID 47 (K): N 118.554 118.554 119.739 -1.185 RESID 47 (K): HA 4.010 4.010 4.241 -0.231 RESID 47 (K): CA 59.961 59.961 59.164 0.797 RESID 47 (K): CB 32.080 32.080 31.997 0.083 RESID 47 (K): H 7.202 7.202 7.759 -0.557 RESID 48 (L): N 119.974 119.974 120.135 -0.161 RESID 48 (L): HA 4.258 4.258 4.186 0.072 RESID 48 (L): CA 57.647 57.647 57.837 -0.190 RESID 48 (L): CB 41.635 41.635 41.223 0.412 RESID 48 (L): H 7.819 7.819 7.650 0.169 RESID 49 (M): N 118.141 118.141 117.734 0.407 RESID 49 (M): HA 3.921 3.921 4.137 -0.216 RESID 49 (M): CA 60.269 60.269 59.722 0.547 RESID 49 (M): CB 33.073 33.073 32.527 0.546 RESID 49 (M): H 8.568 8.568 7.415 1.153 RESID 50 (V): N 122.433 122.433 118.206 4.227 RESID 50 (V): HA 3.498 3.498 3.795 -0.297 RESID 50 (V): CA 67.110 67.110 65.331 1.779 RESID 50 (V): CB 31.566 31.566 31.396 0.170 RESID 50 (V): H 8.241 8.241 7.899 0.342 RESID 51 (Y): N 121.373 121.373 121.951 -0.578 RESID 51 (Y): HA 4.104 4.104 4.013 0.091 RESID 51 (Y): CA 61.850 61.850 62.742 -0.892 RESID 51 (Y): CB 38.107 38.107 38.588 -0.481 RESID 51 (Y): H 7.752 7.752 7.963 -0.211 RESID 52 (I): N 118.393 118.393 117.854 0.539 RESID 52 (I): HA 3.290 3.290 3.671 -0.381 RESID 52 (I): CA 65.470 65.470 64.738 0.732 RESID 52 (I): CB 38.549 38.549 37.739 0.810 RESID 52 (I): H 8.402 8.402 7.750 0.652 RESID 53 (R): N 121.409 121.409 120.433 0.976 RESID 53 (R): HA 3.921 3.921 3.988 -0.067 RESID 53 (R): CA 59.481 59.481 59.962 -0.481 RESID 53 (R): CB 30.291 30.291 30.051 0.240 RESID 53 (R): H 7.845 7.845 7.878 -0.033 RESID 54 (D): N 120.002 120.002 117.345 2.657 RESID 54 (D): HA 4.319 4.319 4.441 -0.122 RESID 54 (D): CA 57.041 57.041 56.553 0.488 RESID 54 (D): CB 40.044 40.044 41.009 -0.965 RESID 54 (D): H 8.754 8.754 7.684 1.070 RESID 55 (E): N 117.526 117.526 119.012 -1.486 RESID 55 (E): HA 4.238 4.238 4.165 0.073 RESID 55 (E): CA 56.850 56.850 57.802 -0.952 RESID 55 (E): CB 29.347 29.347 29.849 -0.502 RESID 55 (E): H 8.689 8.689 7.825 0.864 RESID 56 (M): N 113.939 113.939 117.600 -3.661 RESID 56 (M): HA 4.563 4.563 4.580 -0.017 RESID 56 (M): CA 55.501 55.501 55.015 0.486 RESID 56 (M): CB 34.083 34.083 33.715 0.368 RESID 56 (M): H 7.483 7.483 7.759 -0.276 RESID 57 (G): N 107.886 107.886 106.726 1.160 RESID 57 (G): CA 46.518 46.518 45.474 1.044 RESID 57 (G): H 7.285 7.285 7.882 -0.597 RESID 58 (V): N 116.975 116.975 118.890 -1.915 RESID 58 (V): HA 4.298 4.298 4.382 -0.084 RESID 58 (V): CA 60.349 60.349 60.616 -0.267 RESID 58 (V): CB 34.850 34.850 34.636 0.214 RESID 58 (V): H 6.970 6.970 7.429 -0.459 RESID 59 (S): N 122.225 122.225 122.534 -0.309 RESID 59 (S): HA 4.452 4.452 4.578 -0.126 RESID 59 (S): CA 56.717 56.717 56.289 0.428 RESID 59 (S): CB 63.079 63.079 63.876 -0.797 RESID 59 (S): H 8.617 8.617 8.318 0.299 RESID 60 (I): N 128.255 128.255 129.354 -1.099 RESID 60 (I): HA 4.014 4.014 4.245 -0.232 RESID 60 (I): CA 58.240 58.240 59.626 -1.386 RESID 60 (I): CB 38.181 38.181 37.262 0.919 RESID 60 (I): H 8.283 8.283 8.448 -0.165 RESID 61 (P): HA 4.497 4.497 4.598 -0.101 RESID 61 (P): CA 62.319 62.319 62.359 -0.040 RESID 61 (P): CB 32.455 32.455 32.602 -0.147 RESID 62 (S): HA 4.050 4.050 4.259 -0.209 RESID 62 (S): CA 61.431 61.431 60.917 0.514 RESID 62 (S): CB 62.568 62.568 62.979 -0.411 RESID 63 (T): N 109.974 109.974 114.850 -4.876 RESID 63 (T): HA 4.080 4.080 4.297 -0.217 RESID 63 (T): CA 62.886 62.886 64.221 -1.335 RESID 63 (T): CB 69.356 69.356 68.884 0.472 RESID 63 (T): H 7.299 7.299 8.102 -0.803 RESID 64 (H): N 121.991 121.991 118.650 3.341 RESID 64 (H): HA 4.485 4.485 4.895 -0.410 RESID 64 (H): CA 56.238 56.238 54.176 2.062 RESID 64 (H): CB 29.810 29.810 30.099 -0.289 RESID 64 (H): H 8.133 8.133 7.752 0.381 RESID 65 (I): N 118.210 118.210 121.434 -3.224 RESID 65 (I): HA 4.166 4.166 4.271 -0.105 RESID 65 (I): CA 60.571 60.571 60.777 -0.206 RESID 65 (I): CB 35.627 35.627 35.414 0.213 RESID 65 (I): H 7.200 7.200 7.333 -0.133 RESID 66 (T): N 114.063 114.063 121.071 -7.008 RESID 66 (T): HA 4.587 4.587 4.614 -0.027 RESID 66 (T): CA 59.881 59.881 60.235 -0.354 RESID 66 (T): CB 70.649 70.649 71.762 -1.113 RESID 66 (T): H 7.873 7.873 8.056 -0.183 RESID 67 (G): N 109.409 109.409 111.870 -2.461 RESID 67 (G): CA 47.200 47.200 46.930 0.270 RESID 67 (G): H 8.698 8.698 8.811 -0.113 RESID 68 (K): N 118.675 118.675 118.283 0.392 RESID 68 (K): HA 3.848 3.848 4.080 -0.232 RESID 68 (K): CA 58.537 58.537 57.807 0.730 RESID 68 (K): CB 32.307 32.307 31.946 0.361 RESID 68 (K): H 7.962 7.962 7.413 0.549 RESID 69 (Y): N 115.372 115.372 115.543 -0.171 RESID 69 (Y): HA 4.212 4.212 4.431 -0.219 RESID 69 (Y): CA 59.126 59.126 58.400 0.726 RESID 69 (Y): CB 38.559 38.559 39.392 -0.833 RESID 69 (Y): H 6.844 6.844 7.490 -0.646 RESID 70 (F): N 112.395 112.395 116.749 -4.354 RESID 70 (F): HA 4.624 4.624 4.678 -0.054 RESID 70 (F): CA 56.990 56.990 57.807 -0.817 RESID 70 (F): CB 40.268 40.268 38.753 1.515 RESID 70 (F): H 7.369 7.369 7.918 -0.549 RESID 71 (K): N 113.617 113.617 119.207 -5.590 RESID 71 (K): HA 3.873 3.873 4.092 -0.219 RESID 71 (K): CA 59.617 59.617 59.762 -0.145 RESID 71 (K): CB 33.055 33.055 32.733 0.321 RESID 71 (K): H 6.933 6.933 8.396 -1.463 RESID 72 (D): N 110.487 110.487 112.213 -1.726 RESID 72 (D): HA 4.439 4.439 4.614 -0.175 RESID 72 (D): CA 52.451 52.451 52.478 -0.027 RESID 72 (D): CB 42.251 42.251 43.255 -1.004 RESID 72 (D): H 7.360 7.360 7.471 -0.111 RESID 73 (L): N 120.275 120.275 120.138 0.137 RESID 73 (L): HA 3.912 3.912 4.066 -0.154 RESID 73 (L): CA 58.090 58.090 57.860 0.230 RESID 73 (L): CB 42.519 42.519 42.315 0.204 RESID 73 (L): H 9.970 9.970 8.155 1.815 RESID 74 (N): N 119.475 119.475 116.672 2.803 RESID 74 (N): HA 4.402 4.402 4.386 0.016 RESID 74 (N): CA 56.228 56.228 55.639 0.589 RESID 74 (N): CB 37.531 37.531 37.803 -0.272 RESID 74 (N): H 7.879 7.879 8.131 -0.252 RESID 75 (A): N 125.108 125.108 123.559 1.549 RESID 75 (A): HA 4.096 4.096 4.088 0.008 RESID 75 (A): CA 55.365 55.365 54.950 0.415 RESID 75 (A): CB 18.549 18.549 18.720 -0.171 RESID 75 (A): H 8.940 8.940 7.504 1.436 RESID 76 (I): N 119.521 119.521 118.199 1.322 RESID 76 (I): HA 3.605 3.605 3.629 -0.024 RESID 76 (I): CA 65.196 65.196 64.691 0.505 RESID 76 (I): CB 38.953 38.953 37.356 1.597 RESID 76 (I): H 8.373 8.373 8.033 0.340 RESID 77 (S): N 114.069 114.069 116.815 -2.746 RESID 77 (S): HA 3.876 3.876 4.032 -0.156 RESID 77 (S): CA 62.645 62.645 61.988 0.657 RESID 77 (S): CB 62.871 62.871 62.894 -0.023 RESID 77 (S): H 8.229 8.229 8.179 0.050 RESID 78 (R): N 121.691 121.691 119.294 2.397 RESID 78 (R): HA 4.127 4.127 4.192 -0.065 RESID 78 (R): CA 59.317 59.317 57.880 1.437 RESID 78 (R): CB 29.779 29.779 29.330 0.449 RESID 78 (R): H 8.066 8.066 7.700 0.366 RESID 79 (T): N 119.001 119.001 117.201 1.800 RESID 79 (T): HA 4.522 4.522 4.055 0.467 RESID 79 (T): CA 68.228 68.228 66.487 1.741 RESID 79 (T): CB 67.245 67.245 68.298 -1.053 RESID 79 (T): H 8.358 8.358 7.639 0.719 RESID 80 (V): N 120.664 120.664 121.198 -0.534 RESID 80 (V): HA 3.339 3.339 3.791 -0.452 RESID 80 (V): CA 67.555 67.555 65.230 2.325 RESID 80 (V): CB 31.461 31.461 31.430 0.031 RESID 80 (V): H 8.242 8.242 8.124 0.118 RESID 81 (E): N 118.095 118.095 119.169 -1.074 RESID 81 (E): HA 3.942 3.942 4.041 -0.099 RESID 81 (E): CA 59.657 59.657 59.246 0.411 RESID 81 (E): CB 29.806 29.806 29.481 0.325 RESID 81 (E): H 8.299 8.299 8.172 0.127 RESID 82 (Q): N 119.961 119.961 119.721 0.240 RESID 82 (Q): HA 4.113 4.113 4.074 0.039 RESID 82 (Q): CA 58.915 58.915 58.750 0.165 RESID 82 (Q): CB 28.118 28.118 28.372 -0.254 RESID 82 (Q): H 8.436 8.436 7.665 0.771 RESID 83 (L): N 119.917 119.917 120.706 -0.789 RESID 83 (L): HA 4.073 4.073 3.948 0.125 RESID 83 (L): CA 57.370 57.370 57.547 -0.177 RESID 83 (L): CB 41.645 41.645 41.737 -0.092 RESID 83 (L): H 8.135 8.135 7.863 0.272 RESID 84 (K): N 121.078 121.078 118.025 3.053 RESID 84 (K): HA 3.950 3.950 3.969 -0.019 RESID 84 (K): CA 59.323 59.323 59.390 -0.067 RESID 84 (K): CB 32.272 32.272 32.044 0.228 RESID 84 (K): H 8.375 8.375 7.799 0.576 RESID 85 (A): N 122.166 122.166 122.145 0.021 RESID 85 (A): HA 4.191 4.191 4.194 -0.003 RESID 85 (A): CA 54.383 54.383 54.642 -0.260 RESID 85 (A): CB 18.148 18.148 18.337 -0.188 RESID 85 (A): H 7.838 7.838 7.596 0.242 RESID 86 (E): N 117.844 117.844 116.582 1.262 RESID 86 (E): HA 4.115 4.115 4.181 -0.066 RESID 86 (E): CA 58.507 58.507 57.561 0.946 RESID 86 (E): CB 29.855 29.855 29.691 0.164 RESID 86 (E): H 8.052 8.052 8.044 0.008 RESID 87 (S): N 114.813 114.813 114.048 0.765 RESID 87 (S): HA 4.359 4.359 4.382 -0.023 RESID 87 (S): CA 59.758 59.758 58.977 0.781 RESID 87 (S): CB 63.477 63.477 63.765 -0.288 RESID 87 (S): H 7.907 7.907 8.104 -0.197 RESID 88 (A): N 124.300 124.300 125.366 -1.066 RESID 88 (A): HA 4.282 4.282 4.222 0.060 RESID 88 (A): CA 53.054 53.054 52.170 0.884 RESID 88 (A): CB 18.741 18.741 17.912 0.829 RESID 88 (A): H 7.816 7.816 7.382 0.434 RESID 89 (L): N 119.440 119.440 119.692 -0.252 RESID 89 (L): HA 4.219 4.219 4.266 -0.047 RESID 89 (L): CA 55.647 55.647 55.783 -0.136 RESID 89 (L): CB 42.164 42.164 41.988 0.176 RESID 89 (L): H 7.762 7.762 8.022 -0.260 N HA C CA CB H RESID 3 (G): 1.019 ----- ----- 0.517 ----- 0.356 RESID 4 (E): -1.036 0.214 ----- -1.417 0.381 0.329 RESID 5 (E): 3.704 -0.220 ----- -0.037 1.409 -0.553 RESID 6 (V): 1.374 -0.275 ----- 1.717 0.207 0.518 RESID 7 (K): -1.474 -0.166 ----- 0.653 0.076 -0.035 RESID 8 (E): -1.329 0.121 ----- -0.571 0.025 0.006 RESID 9 (K): 0.168 -0.067 ----- 0.911 0.315 0.852 RESID 10 (I): -0.131 0.205 ----- 1.676 0.917 0.564 RESID 11 (R): 2.119 -0.245 ----- 0.429 0.651 1.339 RESID 12 (R): -2.489 -0.140 ----- 0.388 -0.046 0.582 RESID 13 (Y): -1.165 -0.187 ----- 0.695 0.281 -0.098 RESID 14 (I): -2.063 -0.132 ----- 0.241 0.025 0.265 RESID 15 (M): -1.061 -0.209 ----- 2.181 1.901 0.433 RESID 16 (E): -1.927 -0.129 ----- -0.212 0.818 0.864 RESID 17 (D): -1.777 0.081 ----- -0.099 1.013 0.197 RESID 18 (L): -4.120 0.430 ----- -0.294 -0.444 -0.330 RESID 19 (I): 6.776 -0.043 ----- 2.233 -1.348 0.083 RESID 20 (G): 1.209 ----- ----- -0.046 ----- 0.446 RESID 21 (P): ----- -0.004 ----- 0.274 0.115 ----- RESID 22 (S): -2.190 -0.147 ----- 1.543 0.896 -0.016 RESID 23 (A): 0.173 0.075 ----- 0.563 0.546 0.657 RESID 24 (K): -6.449 0.036 ----- -0.204 2.444 -0.249 RESID 25 (E): -1.273 0.112 ----- -1.175 0.567 0.445 RESID 26 (D): -2.854 0.066 ----- -2.458 0.163 -0.421 RESID 27 (E): 1.731 -0.263 ----- 0.326 0.146 -0.081 RESID 28 (L): 0.264 0.482 ----- -2.023 1.848 0.544 RESID 29 (D): 2.799 0.095 ----- -0.490 -0.131 1.008 RESID 30 (D): 1.293 -0.122 ----- 0.921 -0.963 -0.102 RESID 31 (Q): -6.456 0.300 ----- -2.021 0.839 0.208 RESID 32 (T): 5.448 -0.256 ----- 1.886 1.044 0.220 RESID 33 (P): ----- 0.308 ----- -0.877 -2.059 ----- RESID 34 (L): -0.494 -0.079 ----- 0.055 0.941 -0.455 RESID 35 (L): -1.673 0.384 ----- -1.211 0.503 0.279 RESID 36 (E): 1.623 -0.114 ----- 0.110 -0.152 -0.406 RESID 37 (W): -2.960 0.037 ----- -0.181 0.209 0.603 RESID 38 (G): -0.658 ----- ----- -0.030 ----- 0.068 RESID 39 (I): 2.136 -0.103 ----- 0.630 -0.089 -0.339 RESID 40 (L): -3.151 0.159 ----- -1.306 -0.175 -0.035 RESID 41 (N): -5.500 -0.203 ----- -1.478 -0.302 -0.407 RESID 42 (S): -8.416 0.118 ----- -0.033 3.498 0.358 RESID 43 (M): -1.443 0.184 ----- -0.711 0.902 -0.151 RESID 44 (N): 2.206 -0.020 ----- -0.126 -0.007 0.105 RESID 45 (I): 1.173 -0.119 ----- 0.971 -0.142 1.272 RESID 46 (V): 0.913 -0.053 ----- 1.039 0.820 -0.299 RESID 47 (K): -1.185 -0.231 ----- 0.797 0.083 -0.557 RESID 48 (L): -0.161 0.072 ----- -0.190 0.412 0.169 RESID 49 (M): 0.407 -0.216 ----- 0.547 0.546 1.153 RESID 50 (V): 4.227 -0.297 ----- 1.779 0.170 0.342 RESID 51 (Y): -0.578 0.091 ----- -0.892 -0.481 -0.211 RESID 52 (I): 0.539 -0.381 ----- 0.732 0.810 0.652 RESID 53 (R): 0.976 -0.067 ----- -0.481 0.240 -0.033 RESID 54 (D): 2.657 -0.122 ----- 0.488 -0.965 1.070 RESID 55 (E): -1.486 0.073 ----- -0.952 -0.502 0.864 RESID 56 (M): -3.661 -0.017 ----- 0.486 0.368 -0.276 RESID 57 (G): 1.160 ----- ----- 1.044 ----- -0.597 RESID 58 (V): -1.915 -0.084 ----- -0.267 0.214 -0.459 RESID 59 (S): -0.309 -0.126 ----- 0.428 -0.797 0.299 RESID 60 (I): -1.099 -0.232 ----- -1.386 0.919 -0.165 RESID 61 (P): ----- -0.101 ----- -0.040 -0.147 ----- RESID 62 (S): ----- -0.209 ----- 0.514 -0.411 ----- RESID 63 (T): -4.876 -0.217 ----- -1.335 0.472 -0.803 RESID 64 (H): 3.341 -0.410 ----- 2.062 -0.289 0.381 RESID 65 (I): -3.224 -0.105 ----- -0.206 0.213 -0.133 RESID 66 (T): -7.008 -0.027 ----- -0.354 -1.113 -0.183 RESID 67 (G): -2.461 ----- ----- 0.270 ----- -0.113 RESID 68 (K): 0.392 -0.232 ----- 0.730 0.361 0.549 RESID 69 (Y): -0.171 -0.219 ----- 0.726 -0.833 -0.646 RESID 70 (F): -4.354 -0.054 ----- -0.817 1.515 -0.549 RESID 71 (K): -5.590 -0.219 ----- -0.145 0.321 -1.463 RESID 72 (D): -1.726 -0.175 ----- -0.027 -1.004 -0.111 RESID 73 (L): 0.137 -0.154 ----- 0.230 0.204 1.815 RESID 74 (N): 2.803 0.016 ----- 0.589 -0.272 -0.252 RESID 75 (A): 1.549 0.008 ----- 0.415 -0.171 1.436 RESID 76 (I): 1.322 -0.024 ----- 0.505 1.597 0.340 RESID 77 (S): -2.746 -0.156 ----- 0.657 -0.023 0.050 RESID 78 (R): 2.397 -0.065 ----- 1.437 0.449 0.366 RESID 79 (T): 1.800 0.467 ----- 1.741 -1.053 0.719 RESID 80 (V): -0.534 -0.452 ----- 2.325 0.031 0.118 RESID 81 (E): -1.074 -0.099 ----- 0.411 0.325 0.127 RESID 82 (Q): 0.240 0.039 ----- 0.165 -0.254 0.771 RESID 83 (L): -0.789 0.125 ----- -0.177 -0.092 0.272 RESID 84 (K): 3.053 -0.019 ----- -0.067 0.228 0.576 RESID 85 (A): 0.021 -0.003 ----- -0.260 -0.188 0.242 RESID 86 (E): 1.262 -0.066 ----- 0.946 0.164 0.008 RESID 87 (S): 0.765 -0.023 ----- 0.781 -0.288 -0.197 RESID 88 (A): -1.066 0.060 ----- 0.884 0.829 0.434 RESID 89 (L): -0.252 -0.047 ----- -0.136 0.176 -0.260 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 83 Average Difference: 0.520 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 93 Average Difference: 0.019 +/- 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: 0.988 ppm Count: 88 Average Difference: -0.187 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 83 Average Difference: -0.240 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 83 Average Difference: -0.173 +/- 0.548 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.649 0.054 RESID 2 (D): CA 54.038 54.038 54.422 -0.384 RESID 2 (D): CB 41.540 41.540 43.007 -1.467 RESID 3 (G): N 109.391 109.391 107.274 2.117 RESID 3 (G): CA 46.637 46.637 45.639 0.998 RESID 3 (G): H 8.713 8.713 7.986 0.727 RESID 4 (E): N 120.625 120.625 123.019 -2.394 RESID 4 (E): HA 4.200 4.200 4.022 0.178 RESID 4 (E): CA 58.109 58.109 59.474 -1.365 RESID 4 (E): CB 29.787 29.787 29.464 0.323 RESID 4 (E): H 8.276 8.276 8.150 0.126 RESID 5 (E): N 121.687 121.687 117.802 3.885 RESID 5 (E): HA 4.174 4.174 4.151 0.023 RESID 5 (E): CA 58.620 58.620 58.614 0.006 RESID 5 (E): CB 29.819 29.819 29.509 0.309 RESID 5 (E): H 8.253 8.253 7.863 0.390 RESID 6 (V): N 120.224 120.224 118.493 1.731 RESID 6 (V): HA 3.592 3.592 3.965 -0.373 RESID 6 (V): CA 66.608 66.608 63.664 2.944 RESID 6 (V): CB 32.019 32.019 32.112 -0.093 RESID 6 (V): H 8.141 8.141 7.316 0.825 RESID 7 (K): N 118.695 118.695 120.393 -1.698 RESID 7 (K): HA 3.773 3.773 3.844 -0.071 RESID 7 (K): CA 60.822 60.822 60.651 0.171 RESID 7 (K): CB 32.270 32.270 31.960 0.310 RESID 7 (K): H 8.094 8.094 7.755 0.339 RESID 8 (E): N 117.160 117.160 117.367 -0.207 RESID 8 (E): HA 4.173 4.173 4.070 0.103 RESID 8 (E): CA 58.823 58.823 59.388 -0.565 RESID 8 (E): CB 29.145 29.145 28.956 0.189 RESID 8 (E): H 7.872 7.872 8.503 -0.631 RESID 9 (K): N 119.680 119.680 119.619 0.061 RESID 9 (K): HA 4.073 4.073 4.196 -0.123 RESID 9 (K): CA 59.881 59.881 58.824 1.057 RESID 9 (K): CB 32.425 32.425 32.202 0.223 RESID 9 (K): H 8.099 8.099 7.359 0.740 RESID 10 (I): N 119.485 119.485 120.944 -1.459 RESID 10 (I): HA 3.707 3.707 3.629 0.078 RESID 10 (I): CA 65.313 65.313 63.499 1.814 RESID 10 (I): CB 37.492 37.492 36.772 0.720 RESID 10 (I): H 8.206 8.206 8.330 -0.124 RESID 11 (R): N 121.174 121.174 119.494 1.680 RESID 11 (R): HA 3.607 3.607 4.000 -0.393 RESID 11 (R): CA 60.538 60.538 58.614 1.925 RESID 11 (R): CB 30.469 30.469 29.406 1.063 RESID 11 (R): H 8.842 8.842 7.721 1.121 RESID 12 (R): N 116.572 116.572 119.119 -2.547 RESID 12 (R): HA 3.939 3.939 4.126 -0.187 RESID 12 (R): CA 59.128 59.128 57.898 1.230 RESID 12 (R): CB 29.488 29.488 29.269 0.219 RESID 12 (R): H 8.120 8.120 8.333 -0.213 RESID 13 (Y): N 120.022 120.022 121.552 -1.530 RESID 13 (Y): HA 4.045 4.045 4.158 -0.113 RESID 13 (Y): CA 61.862 61.862 60.910 0.952 RESID 13 (Y): CB 38.450 38.450 37.614 0.836 RESID 13 (Y): H 7.742 7.742 7.866 -0.124 RESID 14 (I): N 117.773 117.773 119.297 -1.524 RESID 14 (I): HA 3.231 3.231 3.449 -0.218 RESID 14 (I): CA 65.782 65.782 64.709 1.073 RESID 14 (I): CB 37.783 37.783 36.601 1.182 RESID 14 (I): H 8.460 8.460 7.535 0.925 RESID 15 (M): N 116.188 116.188 117.456 -1.268 RESID 15 (M): HA 3.937 3.937 4.071 -0.134 RESID 15 (M): CA 59.310 59.310 57.744 1.566 RESID 15 (M): CB 32.886 32.886 31.066 1.820 RESID 15 (M): H 8.256 8.256 7.595 0.661 RESID 16 (E): N 116.424 116.424 118.412 -1.988 RESID 16 (E): HA 3.978 3.978 4.067 -0.089 RESID 16 (E): CA 58.739 58.739 59.170 -0.431 RESID 16 (E): CB 30.097 30.097 29.266 0.831 RESID 16 (E): H 8.618 8.618 8.361 0.257 RESID 17 (D): N 116.993 116.993 117.157 -0.164 RESID 17 (D): HA 4.591 4.591 4.592 -0.001 RESID 17 (D): CA 55.448 55.448 55.731 -0.283 RESID 17 (D): CB 42.633 42.633 41.418 1.215 RESID 17 (D): H 8.109 8.109 7.901 0.208 RESID 18 (L): N 115.680 115.680 119.231 -3.551 RESID 18 (L): HA 4.484 4.484 4.048 0.436 RESID 18 (L): CA 56.053 56.053 56.661 -0.608 RESID 18 (L): CB 41.055 41.055 41.487 -0.432 RESID 18 (L): H 7.148 7.148 7.477 -0.329 RESID 19 (I): N 120.752 120.752 116.057 4.695 RESID 19 (I): HA 3.968 3.968 4.081 -0.113 RESID 19 (I): CA 63.773 63.773 61.141 2.632 RESID 19 (I): CB 37.956 37.956 39.022 -1.065 RESID 19 (I): H 8.019 8.019 8.122 -0.103 RESID 20 (G): N 108.656 108.656 107.501 1.155 RESID 20 (G): CA 44.549 44.549 44.499 0.049 RESID 20 (G): H 8.119 8.119 7.598 0.521 RESID 21 (P): HA 4.379 4.379 4.455 -0.076 RESID 21 (P): CA 64.363 64.363 64.146 0.217 RESID 21 (P): CB 31.995 31.995 31.509 0.485 RESID 22 (S): N 114.216 114.216 114.875 -0.659 RESID 22 (S): HA 4.391 4.391 4.438 -0.047 RESID 22 (S): CA 58.868 58.868 58.540 0.328 RESID 22 (S): CB 63.563 63.563 62.732 0.831 RESID 22 (S): H 8.277 8.277 8.229 0.048 RESID 23 (A): N 125.173 125.173 124.637 0.536 RESID 23 (A): HA 4.247 4.247 4.164 0.083 RESID 23 (A): CA 52.769 52.769 52.726 0.043 RESID 23 (A): CB 19.303 19.303 19.389 -0.086 RESID 23 (A): H 8.041 8.041 7.226 0.815 RESID 24 (K): N 120.879 120.879 126.529 -5.650 RESID 24 (K): HA 4.342 4.342 4.511 -0.169 RESID 24 (K): CA 55.878 55.878 55.144 0.734 RESID 24 (K): CB 33.158 33.158 31.724 1.434 RESID 24 (K): H 8.308 8.308 8.689 -0.381 RESID 25 (E): N 121.217 121.217 121.968 -0.751 RESID 25 (E): HA 4.104 4.104 3.942 0.162 RESID 25 (E): CA 57.857 57.857 58.774 -0.917 RESID 25 (E): CB 29.752 29.752 29.565 0.187 RESID 25 (E): H 8.569 8.569 8.556 0.013 RESID 26 (D): N 117.118 117.118 117.615 -0.497 RESID 26 (D): HA 4.566 4.566 4.425 0.141 RESID 26 (D): CA 54.021 54.021 56.182 -2.161 RESID 26 (D): CB 40.687 40.687 40.932 -0.245 RESID 26 (D): H 8.133 8.133 8.164 -0.031 RESID 27 (E): N 118.961 118.961 117.503 1.458 RESID 27 (E): HA 4.235 4.235 4.329 -0.094 RESID 27 (E): CA 56.646 56.646 56.739 -0.093 RESID 27 (E): CB 30.661 30.661 30.162 0.499 RESID 27 (E): H 7.854 7.854 7.834 0.020 RESID 28 (L): N 121.737 121.737 120.476 1.261 RESID 28 (L): HA 4.558 4.558 4.236 0.322 RESID 28 (L): CA 54.446 54.446 54.704 -0.258 RESID 28 (L): CB 43.272 43.272 43.089 0.183 RESID 28 (L): H 7.668 7.668 7.188 0.480 RESID 29 (D): N 126.728 126.728 121.120 5.608 RESID 29 (D): HA 4.813 4.813 4.655 0.158 RESID 29 (D): CA 52.808 52.808 52.849 -0.042 RESID 29 (D): CB 43.104 43.104 44.011 -0.907 RESID 29 (D): H 8.945 8.945 7.748 1.197 RESID 30 (D): N 120.298 120.298 118.968 1.330 RESID 30 (D): HA 4.244 4.244 4.305 -0.061 RESID 30 (D): CA 57.353 57.353 56.750 0.603 RESID 30 (D): CB 40.143 40.143 41.118 -0.975 RESID 30 (D): H 8.493 8.493 8.560 -0.067 RESID 31 (Q): N 111.146 111.146 118.561 -7.415 RESID 31 (Q): HA 4.580 4.580 4.274 0.306 RESID 31 (Q): CA 54.449 54.449 56.585 -2.136 RESID 31 (Q): CB 30.030 30.030 28.906 1.124 RESID 31 (Q): H 8.231 8.231 8.099 0.132 RESID 32 (T): N 123.365 123.365 117.810 5.555 RESID 32 (T): HA 3.851 3.851 4.106 -0.255 RESID 32 (T): CA 62.779 62.779 60.863 1.916 RESID 32 (T): CB 69.835 69.835 68.647 1.188 RESID 32 (T): H 7.657 7.657 7.437 0.220 RESID 33 (P): HA 4.827 4.827 4.634 0.193 RESID 33 (P): CA 61.776 61.776 62.663 -0.887 RESID 33 (P): CB 29.884 29.884 32.166 -2.282 RESID 34 (L): N 126.593 126.593 124.953 1.640 RESID 34 (L): HA 3.820 3.820 3.944 -0.124 RESID 34 (L): CA 57.775 57.775 57.986 -0.211 RESID 34 (L): CB 42.523 42.523 41.663 0.860 RESID 34 (L): H 7.977 7.977 8.309 -0.332 RESID 35 (L): N 117.797 117.797 119.135 -1.338 RESID 35 (L): HA 4.514 4.514 4.048 0.466 RESID 35 (L): CA 56.542 56.542 58.064 -1.522 RESID 35 (L): CB 41.282 41.282 41.516 -0.234 RESID 35 (L): H 8.186 8.186 7.462 0.724 RESID 36 (E): N 121.387 121.387 118.437 2.950 RESID 36 (E): HA 4.108 4.108 4.173 -0.065 RESID 36 (E): CA 59.084 59.084 58.868 0.216 RESID 36 (E): CB 29.515 29.515 28.921 0.594 RESID 36 (E): H 7.856 7.856 8.539 -0.683 RESID 37 (W): N 115.386 115.386 118.599 -3.213 RESID 37 (W): HA 4.935 4.935 4.755 0.180 RESID 37 (W): CA 56.067 56.067 57.193 -1.126 RESID 37 (W): CB 29.021 29.021 28.750 0.271 RESID 37 (W): H 8.167 8.167 7.748 0.419 RESID 38 (G): N 106.787 106.787 107.641 -0.854 RESID 38 (G): CA 46.211 46.211 46.389 -0.178 RESID 38 (G): H 7.699 7.699 7.752 -0.053 RESID 39 (I): N 120.588 120.588 118.023 2.565 RESID 39 (I): HA 3.754 3.754 3.936 -0.182 RESID 39 (I): CA 63.883 63.883 63.277 0.606 RESID 39 (I): CB 38.526 38.526 38.712 -0.186 RESID 39 (I): H 7.681 7.681 8.180 -0.499 RESID 40 (L): N 115.099 115.099 119.296 -4.197 RESID 40 (L): HA 4.917 4.917 4.414 0.503 RESID 40 (L): CA 52.268 52.268 54.284 -2.016 RESID 40 (L): CB 43.163 43.163 42.930 0.233 RESID 40 (L): H 7.307 7.307 7.424 -0.117 RESID 41 (N): N 117.194 117.194 119.438 -2.244 RESID 41 (N): HA 4.586 4.586 4.618 -0.032 RESID 41 (N): CA 51.909 51.909 53.247 -1.338 RESID 41 (N): CB 39.768 39.768 40.735 -0.967 RESID 41 (N): H 8.416 8.416 8.060 0.356 RESID 42 (S): N 113.273 113.273 116.535 -3.262 RESID 42 (S): HA 4.101 4.101 4.142 -0.041 RESID 42 (S): CA 61.028 61.028 62.334 -1.306 RESID 42 (S): CB 65.688 65.688 62.931 2.757 RESID 42 (S): H 9.113 9.113 8.528 0.585 RESID 43 (M): N 118.824 118.824 115.635 3.189 RESID 43 (M): HA 4.439 4.439 4.450 -0.011 RESID 43 (M): CA 57.210 57.210 56.490 0.720 RESID 43 (M): CB 32.468 32.468 31.135 1.333 RESID 43 (M): H 8.265 8.265 8.053 0.212 RESID 44 (N): N 117.935 117.935 118.871 -0.936 RESID 44 (N): HA 4.676 4.676 4.875 -0.199 RESID 44 (N): CA 53.901 53.901 54.908 -1.007 RESID 44 (N): CB 38.401 38.401 41.125 -2.724 RESID 44 (N): H 8.305 8.305 8.426 -0.121 RESID 45 (I): N 122.219 122.219 122.759 -0.540 RESID 45 (I): HA 3.771 3.771 3.808 -0.037 RESID 45 (I): CA 64.794 64.794 64.407 0.387 RESID 45 (I): CB 37.720 37.720 38.088 -0.368 RESID 45 (I): H 8.413 8.413 8.362 0.051 RESID 46 (V): N 120.187 120.187 119.292 0.895 RESID 46 (V): HA 3.701 3.701 3.767 -0.066 RESID 46 (V): CA 66.237 66.237 66.134 0.103 RESID 46 (V): CB 31.282 31.282 31.125 0.157 RESID 46 (V): H 7.375 7.375 7.582 -0.207 RESID 47 (K): N 118.554 118.554 119.493 -0.939 RESID 47 (K): HA 4.010 4.010 4.279 -0.269 RESID 47 (K): CA 59.961 59.961 58.821 1.140 RESID 47 (K): CB 32.080 32.080 32.032 0.049 RESID 47 (K): H 7.202 7.202 7.597 -0.395 RESID 48 (L): N 119.974 119.974 120.491 -0.517 RESID 48 (L): HA 4.258 4.258 4.274 -0.016 RESID 48 (L): CA 57.647 57.647 57.775 -0.128 RESID 48 (L): CB 41.635 41.635 41.234 0.401 RESID 48 (L): H 7.819 7.819 7.429 0.390 RESID 49 (M): N 118.141 118.141 118.291 -0.150 RESID 49 (M): HA 3.921 3.921 4.128 -0.207 RESID 49 (M): CA 60.269 60.269 59.875 0.394 RESID 49 (M): CB 33.073 33.073 32.473 0.600 RESID 49 (M): H 8.568 8.568 7.632 0.936 RESID 50 (V): N 122.433 122.433 117.848 4.585 RESID 50 (V): HA 3.498 3.498 3.791 -0.293 RESID 50 (V): CA 67.110 67.110 65.317 1.793 RESID 50 (V): CB 31.566 31.566 31.392 0.174 RESID 50 (V): H 8.241 8.241 7.817 0.424 RESID 51 (Y): N 121.373 121.373 121.686 -0.313 RESID 51 (Y): HA 4.104 4.104 3.987 0.117 RESID 51 (Y): CA 61.850 61.850 62.476 -0.626 RESID 51 (Y): CB 38.107 38.107 38.468 -0.361 RESID 51 (Y): H 7.752 7.752 7.531 0.221 RESID 52 (I): N 118.393 118.393 118.031 0.362 RESID 52 (I): HA 3.290 3.290 3.754 -0.464 RESID 52 (I): CA 65.470 65.470 64.770 0.700 RESID 52 (I): CB 38.549 38.549 37.663 0.886 RESID 52 (I): H 8.402 8.402 8.184 0.218 RESID 53 (R): N 121.409 121.409 119.705 1.704 RESID 53 (R): HA 3.921 3.921 4.066 -0.145 RESID 53 (R): CA 59.481 59.481 58.729 0.752 RESID 53 (R): CB 30.291 30.291 29.741 0.550 RESID 53 (R): H 7.845 7.845 7.896 -0.051 RESID 54 (D): N 120.002 120.002 116.904 3.098 RESID 54 (D): HA 4.319 4.319 4.550 -0.231 RESID 54 (D): CA 57.041 57.041 56.215 0.827 RESID 54 (D): CB 40.044 40.044 41.403 -1.359 RESID 54 (D): H 8.754 8.754 7.526 1.228 RESID 55 (E): N 117.526 117.526 118.917 -1.391 RESID 55 (E): HA 4.238 4.238 4.139 0.099 RESID 55 (E): CA 56.850 56.850 58.086 -1.236 RESID 55 (E): CB 29.347 29.347 30.305 -0.958 RESID 55 (E): H 8.689 8.689 8.026 0.663 RESID 56 (M): N 113.939 113.939 114.781 -0.842 RESID 56 (M): HA 4.563 4.563 4.549 0.014 RESID 56 (M): CA 55.501 55.501 54.166 1.335 RESID 56 (M): CB 34.083 34.083 33.704 0.379 RESID 56 (M): H 7.483 7.483 7.847 -0.364 RESID 57 (G): N 107.886 107.886 107.059 0.827 RESID 57 (G): CA 46.518 46.518 45.350 1.168 RESID 57 (G): H 7.285 7.285 7.839 -0.554 RESID 58 (V): N 116.975 116.975 118.699 -1.724 RESID 58 (V): HA 4.298 4.298 4.381 -0.083 RESID 58 (V): CA 60.349 60.349 60.449 -0.100 RESID 58 (V): CB 34.850 34.850 34.754 0.096 RESID 58 (V): H 6.970 6.970 7.548 -0.578 RESID 59 (S): N 122.225 122.225 121.653 0.572 RESID 59 (S): HA 4.452 4.452 4.555 -0.103 RESID 59 (S): CA 56.717 56.717 56.252 0.465 RESID 59 (S): CB 63.079 63.079 64.315 -1.236 RESID 59 (S): H 8.617 8.617 8.247 0.370 RESID 60 (I): N 128.255 128.255 126.810 1.445 RESID 60 (I): HA 4.014 4.014 4.175 -0.161 RESID 60 (I): CA 58.240 58.240 59.120 -0.880 RESID 60 (I): CB 38.181 38.181 37.571 0.610 RESID 60 (I): H 8.283 8.283 8.427 -0.144 RESID 61 (P): HA 4.497 4.497 4.462 0.035 RESID 61 (P): CA 62.319 62.319 62.593 -0.274 RESID 61 (P): CB 32.455 32.455 32.475 -0.020 RESID 62 (S): HA 4.050 4.050 4.317 -0.267 RESID 62 (S): CA 61.431 61.431 61.028 0.403 RESID 62 (S): CB 62.568 62.568 62.595 -0.027 RESID 63 (T): N 109.974 109.974 115.114 -5.140 RESID 63 (T): HA 4.080 4.080 4.263 -0.183 RESID 63 (T): CA 62.886 62.886 64.419 -1.534 RESID 63 (T): CB 69.356 69.356 68.894 0.462 RESID 63 (T): H 7.299 7.299 8.051 -0.752 RESID 64 (H): N 121.991 121.991 118.416 3.575 RESID 64 (H): HA 4.485 4.485 4.707 -0.222 RESID 64 (H): CA 56.238 56.238 56.836 -0.598 RESID 64 (H): CB 29.810 29.810 30.254 -0.444 RESID 64 (H): H 8.133 8.133 7.824 0.309 RESID 65 (I): N 118.210 118.210 121.904 -3.694 RESID 65 (I): HA 4.166 4.166 4.382 -0.216 RESID 65 (I): CA 60.571 60.571 60.453 0.118 RESID 65 (I): CB 35.627 35.627 35.314 0.313 RESID 65 (I): H 7.200 7.200 7.492 -0.292 RESID 66 (T): N 114.063 114.063 121.370 -7.307 RESID 66 (T): HA 4.587 4.587 4.648 -0.061 RESID 66 (T): CA 59.881 59.881 60.742 -0.861 RESID 66 (T): CB 70.649 70.649 72.201 -1.552 RESID 66 (T): H 7.873 7.873 8.151 -0.278 RESID 67 (G): N 109.409 109.409 111.150 -1.741 RESID 67 (G): CA 47.200 47.200 46.700 0.500 RESID 67 (G): H 8.698 8.698 8.832 -0.134 RESID 68 (K): N 118.675 118.675 123.192 -4.517 RESID 68 (K): HA 3.848 3.848 3.897 -0.049 RESID 68 (K): CA 58.537 58.537 58.796 -0.259 RESID 68 (K): CB 32.307 32.307 32.181 0.126 RESID 68 (K): H 7.962 7.962 7.491 0.471 RESID 69 (Y): N 115.372 115.372 113.880 1.492 RESID 69 (Y): HA 4.212 4.212 4.535 -0.323 RESID 69 (Y): CA 59.126 59.126 57.969 1.157 RESID 69 (Y): CB 38.559 38.559 38.832 -0.273 RESID 69 (Y): H 6.844 6.844 7.551 -0.707 RESID 70 (F): N 112.395 112.395 115.002 -2.607 RESID 70 (F): HA 4.624 4.624 4.798 -0.174 RESID 70 (F): CA 56.990 56.990 57.451 -0.461 RESID 70 (F): CB 40.268 40.268 39.660 0.608 RESID 70 (F): H 7.369 7.369 7.587 -0.218 RESID 71 (K): N 113.617 113.617 119.954 -6.337 RESID 71 (K): HA 3.873 3.873 3.983 -0.110 RESID 71 (K): CA 59.617 59.617 60.025 -0.408 RESID 71 (K): CB 33.055 33.055 32.785 0.270 RESID 71 (K): H 6.933 6.933 8.057 -1.124 RESID 72 (D): N 110.487 110.487 112.783 -2.296 RESID 72 (D): HA 4.439 4.439 4.617 -0.178 RESID 72 (D): CA 52.451 52.451 52.735 -0.284 RESID 72 (D): CB 42.251 42.251 42.533 -0.282 RESID 72 (D): H 7.360 7.360 7.381 -0.021 RESID 73 (L): N 120.275 120.275 120.482 -0.207 RESID 73 (L): HA 3.912 3.912 4.209 -0.297 RESID 73 (L): CA 58.090 58.090 57.324 0.766 RESID 73 (L): CB 42.519 42.519 42.573 -0.054 RESID 73 (L): H 9.970 9.970 7.944 2.026 RESID 74 (N): N 119.475 119.475 117.328 2.147 RESID 74 (N): HA 4.402 4.402 4.238 0.164 RESID 74 (N): CA 56.228 56.228 56.785 -0.557 RESID 74 (N): CB 37.531 37.531 38.113 -0.582 RESID 74 (N): H 7.879 7.879 8.208 -0.329 RESID 75 (A): N 125.108 125.108 122.893 2.215 RESID 75 (A): HA 4.096 4.096 4.043 0.053 RESID 75 (A): CA 55.365 55.365 55.148 0.217 RESID 75 (A): CB 18.549 18.549 18.491 0.059 RESID 75 (A): H 8.940 8.940 7.868 1.072 RESID 76 (I): N 119.521 119.521 118.213 1.308 RESID 76 (I): HA 3.605 3.605 3.758 -0.153 RESID 76 (I): CA 65.196 65.196 64.397 0.798 RESID 76 (I): CB 38.953 38.953 37.689 1.264 RESID 76 (I): H 8.373 8.373 7.436 0.937 RESID 77 (S): N 114.069 114.069 115.798 -1.729 RESID 77 (S): HA 3.876 3.876 4.214 -0.338 RESID 77 (S): CA 62.645 62.645 61.404 1.241 RESID 77 (S): CB 62.871 62.871 62.455 0.416 RESID 77 (S): H 8.229 8.229 8.432 -0.203 RESID 78 (R): N 121.691 121.691 121.305 0.386 RESID 78 (R): HA 4.127 4.127 4.340 -0.213 RESID 78 (R): CA 59.317 59.317 58.205 1.112 RESID 78 (R): CB 29.779 29.779 29.936 -0.157 RESID 78 (R): H 8.066 8.066 7.816 0.250 RESID 79 (T): N 119.001 119.001 117.644 1.357 RESID 79 (T): HA 4.522 4.522 3.990 0.532 RESID 79 (T): CA 68.228 68.228 66.943 1.285 RESID 79 (T): CB 67.245 67.245 68.405 -1.160 RESID 79 (T): H 8.358 8.358 7.909 0.449 RESID 80 (V): N 120.664 120.664 120.502 0.162 RESID 80 (V): HA 3.339 3.339 3.608 -0.269 RESID 80 (V): CA 67.555 67.555 66.036 1.519 RESID 80 (V): CB 31.461 31.461 31.680 -0.219 RESID 80 (V): H 8.242 8.242 8.381 -0.139 RESID 81 (E): N 118.095 118.095 118.998 -0.903 RESID 81 (E): HA 3.942 3.942 3.994 -0.052 RESID 81 (E): CA 59.657 59.657 58.991 0.666 RESID 81 (E): CB 29.806 29.806 29.024 0.782 RESID 81 (E): H 8.299 8.299 7.936 0.363 RESID 82 (Q): N 119.961 119.961 119.109 0.852 RESID 82 (Q): HA 4.113 4.113 4.052 0.061 RESID 82 (Q): CA 58.915 58.915 58.353 0.562 RESID 82 (Q): CB 28.118 28.118 28.370 -0.252 RESID 82 (Q): H 8.436 8.436 7.666 0.770 RESID 83 (L): N 119.917 119.917 119.406 0.511 RESID 83 (L): HA 4.073 4.073 3.876 0.197 RESID 83 (L): CA 57.370 57.370 57.962 -0.592 RESID 83 (L): CB 41.645 41.645 41.337 0.308 RESID 83 (L): H 8.135 8.135 8.361 -0.226 RESID 84 (K): N 121.078 121.078 118.426 2.652 RESID 84 (K): HA 3.950 3.950 4.042 -0.092 RESID 84 (K): CA 59.323 59.323 58.980 0.343 RESID 84 (K): CB 32.272 32.272 32.143 0.129 RESID 84 (K): H 8.375 8.375 7.754 0.621 RESID 85 (A): N 122.166 122.166 122.643 -0.477 RESID 85 (A): HA 4.191 4.191 4.117 0.074 RESID 85 (A): CA 54.383 54.383 54.844 -0.461 RESID 85 (A): CB 18.148 18.148 18.645 -0.496 RESID 85 (A): H 7.838 7.838 7.633 0.205 RESID 86 (E): N 117.844 117.844 116.960 0.884 RESID 86 (E): HA 4.115 4.115 4.211 -0.096 RESID 86 (E): CA 58.507 58.507 58.173 0.334 RESID 86 (E): CB 29.855 29.855 30.142 -0.287 RESID 86 (E): H 8.052 8.052 7.806 0.246 RESID 87 (S): N 114.813 114.813 113.517 1.296 RESID 87 (S): HA 4.359 4.359 4.404 -0.045 RESID 87 (S): CA 59.758 59.758 58.958 0.800 RESID 87 (S): CB 63.477 63.477 64.013 -0.535 RESID 87 (S): H 7.907 7.907 7.963 -0.056 RESID 88 (A): N 124.300 124.300 122.535 1.765 RESID 88 (A): HA 4.282 4.282 4.568 -0.286 RESID 88 (A): CA 53.054 53.054 51.694 1.361 RESID 88 (A): CB 18.741 18.741 20.849 -2.108 RESID 88 (A): H 7.816 7.816 7.222 0.594 RESID 89 (L): N 119.440 119.440 112.496 6.944 RESID 89 (L): HA 4.219 4.219 4.788 -0.569 RESID 89 (L): CA 55.647 55.647 54.775 0.872 RESID 89 (L): CB 42.164 42.164 41.933 0.231 RESID 89 (L): H 7.762 7.762 8.191 -0.429 N HA C CA CB H RESID 3 (G): 2.117 ----- ----- 0.998 ----- 0.727 RESID 4 (E): -2.394 0.178 ----- -1.365 0.323 0.126 RESID 5 (E): 3.885 0.023 ----- 0.006 0.309 0.390 RESID 6 (V): 1.731 -0.373 ----- 2.944 -0.093 0.825 RESID 7 (K): -1.698 -0.071 ----- 0.171 0.310 0.339 RESID 8 (E): -0.207 0.103 ----- -0.565 0.189 -0.631 RESID 9 (K): 0.061 -0.123 ----- 1.057 0.223 0.740 RESID 10 (I): -1.459 0.078 ----- 1.814 0.720 -0.124 RESID 11 (R): 1.680 -0.393 ----- 1.925 1.063 1.121 RESID 12 (R): -2.547 -0.187 ----- 1.230 0.219 -0.213 RESID 13 (Y): -1.530 -0.113 ----- 0.952 0.836 -0.124 RESID 14 (I): -1.524 -0.218 ----- 1.073 1.182 0.925 RESID 15 (M): -1.268 -0.134 ----- 1.566 1.820 0.661 RESID 16 (E): -1.988 -0.089 ----- -0.431 0.831 0.257 RESID 17 (D): -0.164 -0.001 ----- -0.283 1.215 0.208 RESID 18 (L): -3.551 0.436 ----- -0.608 -0.432 -0.329 RESID 19 (I): 4.695 -0.113 ----- 2.632 -1.065 -0.103 RESID 20 (G): 1.155 ----- ----- 0.049 ----- 0.521 RESID 21 (P): ----- -0.076 ----- 0.217 0.485 ----- RESID 22 (S): -0.659 -0.047 ----- 0.328 0.831 0.048 RESID 23 (A): 0.536 0.083 ----- 0.043 -0.086 0.815 RESID 24 (K): -5.650 -0.169 ----- 0.734 1.434 -0.381 RESID 25 (E): -0.751 0.162 ----- -0.917 0.187 0.013 RESID 26 (D): -0.497 0.141 ----- -2.161 -0.245 -0.031 RESID 27 (E): 1.458 -0.094 ----- -0.093 0.499 0.020 RESID 28 (L): 1.261 0.322 ----- -0.258 0.183 0.480 RESID 29 (D): 5.608 0.158 ----- -0.042 -0.907 1.197 RESID 30 (D): 1.330 -0.061 ----- 0.603 -0.975 -0.067 RESID 31 (Q): -7.415 0.306 ----- -2.136 1.124 0.132 RESID 32 (T): 5.555 -0.255 ----- 1.916 1.188 0.220 RESID 33 (P): ----- 0.193 ----- -0.887 -2.282 ----- RESID 34 (L): 1.640 -0.124 ----- -0.211 0.860 -0.332 RESID 35 (L): -1.338 0.466 ----- -1.522 -0.234 0.724 RESID 36 (E): 2.950 -0.065 ----- 0.216 0.594 -0.683 RESID 37 (W): -3.213 0.180 ----- -1.126 0.271 0.419 RESID 38 (G): -0.854 ----- ----- -0.178 ----- -0.053 RESID 39 (I): 2.565 -0.182 ----- 0.606 -0.186 -0.499 RESID 40 (L): -4.197 0.503 ----- -2.016 0.233 -0.117 RESID 41 (N): -2.244 -0.032 ----- -1.338 -0.967 0.356 RESID 42 (S): -3.262 -0.041 ----- -1.306 2.757 0.585 RESID 43 (M): 3.189 -0.011 ----- 0.720 1.333 0.212 RESID 44 (N): -0.936 -0.199 ----- -1.007 -2.724 -0.121 RESID 45 (I): -0.540 -0.037 ----- 0.387 -0.368 0.051 RESID 46 (V): 0.895 -0.066 ----- 0.103 0.157 -0.207 RESID 47 (K): -0.939 -0.269 ----- 1.140 0.049 -0.395 RESID 48 (L): -0.517 -0.016 ----- -0.128 0.401 0.390 RESID 49 (M): -0.150 -0.207 ----- 0.394 0.600 0.936 RESID 50 (V): 4.585 -0.293 ----- 1.793 0.174 0.424 RESID 51 (Y): -0.313 0.117 ----- -0.626 -0.361 0.221 RESID 52 (I): 0.362 -0.464 ----- 0.700 0.886 0.218 RESID 53 (R): 1.704 -0.145 ----- 0.752 0.550 -0.051 RESID 54 (D): 3.098 -0.231 ----- 0.827 -1.359 1.228 RESID 55 (E): -1.391 0.099 ----- -1.236 -0.958 0.663 RESID 56 (M): -0.842 0.014 ----- 1.335 0.379 -0.364 RESID 57 (G): 0.827 ----- ----- 1.168 ----- -0.554 RESID 58 (V): -1.724 -0.083 ----- -0.100 0.096 -0.578 RESID 59 (S): 0.572 -0.103 ----- 0.465 -1.236 0.370 RESID 60 (I): 1.445 -0.161 ----- -0.880 0.610 -0.144 RESID 61 (P): ----- 0.035 ----- -0.274 -0.020 ----- RESID 62 (S): ----- -0.267 ----- 0.403 -0.027 ----- RESID 63 (T): -5.140 -0.183 ----- -1.534 0.462 -0.752 RESID 64 (H): 3.575 -0.222 ----- -0.598 -0.444 0.309 RESID 65 (I): -3.694 -0.216 ----- 0.118 0.313 -0.292 RESID 66 (T): -7.307 -0.061 ----- -0.861 -1.552 -0.278 RESID 67 (G): -1.741 ----- ----- 0.500 ----- -0.134 RESID 68 (K): -4.517 -0.049 ----- -0.259 0.126 0.471 RESID 69 (Y): 1.492 -0.323 ----- 1.157 -0.273 -0.707 RESID 70 (F): -2.607 -0.174 ----- -0.461 0.608 -0.218 RESID 71 (K): -6.337 -0.110 ----- -0.408 0.270 -1.124 RESID 72 (D): -2.296 -0.178 ----- -0.284 -0.282 -0.021 RESID 73 (L): -0.207 -0.297 ----- 0.766 -0.054 2.026 RESID 74 (N): 2.147 0.164 ----- -0.557 -0.582 -0.329 RESID 75 (A): 2.215 0.053 ----- 0.217 0.059 1.072 RESID 76 (I): 1.308 -0.153 ----- 0.798 1.264 0.937 RESID 77 (S): -1.729 -0.338 ----- 1.241 0.416 -0.203 RESID 78 (R): 0.386 -0.213 ----- 1.112 -0.157 0.250 RESID 79 (T): 1.357 0.532 ----- 1.285 -1.160 0.449 RESID 80 (V): 0.162 -0.269 ----- 1.519 -0.219 -0.139 RESID 81 (E): -0.903 -0.052 ----- 0.666 0.782 0.363 RESID 82 (Q): 0.852 0.061 ----- 0.562 -0.252 0.770 RESID 83 (L): 0.511 0.197 ----- -0.592 0.308 -0.226 RESID 84 (K): 2.652 -0.092 ----- 0.343 0.129 0.621 RESID 85 (A): -0.477 0.074 ----- -0.461 -0.496 0.205 RESID 86 (E): 0.884 -0.096 ----- 0.334 -0.287 0.246 RESID 87 (S): 1.296 -0.045 ----- 0.800 -0.535 -0.056 RESID 88 (A): 1.765 -0.286 ----- 1.361 -2.108 0.594 RESID 89 (L): 6.944 -0.569 ----- 0.872 0.231 -0.429 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 83 Average Difference: 0.124 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 93 Average Difference: 0.042 +/- 0.216 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: 1.034 ppm Count: 88 Average Difference: -0.191 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 83 Average Difference: -0.069 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 83 Average Difference: -0.167 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.869 -0.166 RESID 2 (D): CA 54.038 54.038 53.713 0.325 RESID 2 (D): CB 41.540 41.540 43.687 -2.147 RESID 3 (G): N 109.391 109.391 110.601 -1.210 RESID 3 (G): CA 46.637 46.637 46.849 -0.212 RESID 3 (G): H 8.713 8.713 8.626 0.087 RESID 4 (E): N 120.625 120.625 121.495 -0.870 RESID 4 (E): HA 4.200 4.200 3.996 0.204 RESID 4 (E): CA 58.109 58.109 59.510 -1.401 RESID 4 (E): CB 29.787 29.787 28.950 0.837 RESID 4 (E): H 8.276 8.276 8.314 -0.038 RESID 5 (E): N 121.687 121.687 119.244 2.443 RESID 5 (E): HA 4.174 4.174 4.098 0.076 RESID 5 (E): CA 58.620 58.620 59.219 -0.599 RESID 5 (E): CB 29.819 29.819 29.445 0.374 RESID 5 (E): H 8.253 8.253 8.016 0.237 RESID 6 (V): N 120.224 120.224 115.485 4.739 RESID 6 (V): HA 3.592 3.592 3.931 -0.339 RESID 6 (V): CA 66.608 66.608 65.360 1.248 RESID 6 (V): CB 32.019 32.019 31.353 0.666 RESID 6 (V): H 8.141 8.141 7.827 0.314 RESID 7 (K): N 118.695 118.695 121.138 -2.443 RESID 7 (K): HA 3.773 3.773 3.939 -0.166 RESID 7 (K): CA 60.822 60.822 60.841 -0.019 RESID 7 (K): CB 32.270 32.270 32.307 -0.037 RESID 7 (K): H 8.094 8.094 8.120 -0.026 RESID 8 (E): N 117.160 117.160 118.512 -1.352 RESID 8 (E): HA 4.173 4.173 4.073 0.100 RESID 8 (E): CA 58.823 58.823 59.134 -0.311 RESID 8 (E): CB 29.145 29.145 29.126 0.019 RESID 8 (E): H 7.872 7.872 7.757 0.115 RESID 9 (K): N 119.680 119.680 120.056 -0.376 RESID 9 (K): HA 4.073 4.073 4.112 -0.039 RESID 9 (K): CA 59.881 59.881 59.245 0.636 RESID 9 (K): CB 32.425 32.425 32.210 0.215 RESID 9 (K): H 8.099 8.099 7.458 0.641 RESID 10 (I): N 119.485 119.485 119.905 -0.420 RESID 10 (I): HA 3.707 3.707 3.549 0.158 RESID 10 (I): CA 65.313 65.313 64.296 1.017 RESID 10 (I): CB 37.492 37.492 36.703 0.789 RESID 10 (I): H 8.206 8.206 7.985 0.221 RESID 11 (R): N 121.174 121.174 119.223 1.951 RESID 11 (R): HA 3.607 3.607 3.860 -0.253 RESID 11 (R): CA 60.538 60.538 60.000 0.538 RESID 11 (R): CB 30.469 30.469 29.756 0.713 RESID 11 (R): H 8.842 8.842 7.571 1.271 RESID 12 (R): N 116.572 116.572 119.235 -2.663 RESID 12 (R): HA 3.939 3.939 4.041 -0.102 RESID 12 (R): CA 59.128 59.128 58.843 0.285 RESID 12 (R): CB 29.488 29.488 29.424 0.064 RESID 12 (R): H 8.120 8.120 7.936 0.184 RESID 13 (Y): N 120.022 120.022 121.493 -1.471 RESID 13 (Y): HA 4.045 4.045 4.440 -0.395 RESID 13 (Y): CA 61.862 61.862 60.762 1.100 RESID 13 (Y): CB 38.450 38.450 37.845 0.605 RESID 13 (Y): H 7.742 7.742 7.785 -0.043 RESID 14 (I): N 117.773 117.773 119.656 -1.883 RESID 14 (I): HA 3.231 3.231 3.284 -0.053 RESID 14 (I): CA 65.782 65.782 65.602 0.180 RESID 14 (I): CB 37.783 37.783 37.727 0.056 RESID 14 (I): H 8.460 8.460 7.877 0.583 RESID 15 (M): N 116.188 116.188 117.032 -0.844 RESID 15 (M): HA 3.937 3.937 4.089 -0.152 RESID 15 (M): CA 59.310 59.310 57.208 2.102 RESID 15 (M): CB 32.886 32.886 30.924 1.962 RESID 15 (M): H 8.256 8.256 7.979 0.277 RESID 16 (E): N 116.424 116.424 119.813 -3.389 RESID 16 (E): HA 3.978 3.978 4.004 -0.026 RESID 16 (E): CA 58.739 58.739 59.227 -0.488 RESID 16 (E): CB 30.097 30.097 29.846 0.251 RESID 16 (E): H 8.618 8.618 7.924 0.694 RESID 17 (D): N 116.993 116.993 118.013 -1.020 RESID 17 (D): HA 4.591 4.591 4.437 0.154 RESID 17 (D): CA 55.448 55.448 56.559 -1.111 RESID 17 (D): CB 42.633 42.633 40.964 1.669 RESID 17 (D): H 8.109 8.109 7.753 0.356 RESID 18 (L): N 115.680 115.680 120.261 -4.581 RESID 18 (L): HA 4.484 4.484 3.942 0.542 RESID 18 (L): CA 56.053 56.053 57.563 -1.510 RESID 18 (L): CB 41.055 41.055 41.769 -0.714 RESID 18 (L): H 7.148 7.148 7.356 -0.208 RESID 19 (I): N 120.752 120.752 116.708 4.044 RESID 19 (I): HA 3.968 3.968 3.975 -0.007 RESID 19 (I): CA 63.773 63.773 62.484 1.289 RESID 19 (I): CB 37.956 37.956 38.806 -0.850 RESID 19 (I): H 8.019 8.019 8.048 -0.029 RESID 20 (G): N 108.656 108.656 104.739 3.917 RESID 20 (G): CA 44.549 44.549 44.674 -0.125 RESID 20 (G): H 8.119 8.119 7.511 0.608 RESID 21 (P): HA 4.379 4.379 4.309 0.070 RESID 21 (P): CA 64.363 64.363 64.180 0.183 RESID 21 (P): CB 31.995 31.995 31.904 0.091 RESID 22 (S): N 114.216 114.216 116.433 -2.217 RESID 22 (S): HA 4.391 4.391 4.299 0.092 RESID 22 (S): CA 58.868 58.868 58.160 0.708 RESID 22 (S): CB 63.563 63.563 63.471 0.092 RESID 22 (S): H 8.277 8.277 7.736 0.541 RESID 23 (A): N 125.173 125.173 124.454 0.719 RESID 23 (A): HA 4.247 4.247 4.081 0.166 RESID 23 (A): CA 52.769 52.769 52.872 -0.103 RESID 23 (A): CB 19.303 19.303 18.914 0.389 RESID 23 (A): H 8.041 8.041 8.078 -0.037 RESID 24 (K): N 120.879 120.879 124.008 -3.129 RESID 24 (K): HA 4.342 4.342 4.526 -0.184 RESID 24 (K): CA 55.878 55.878 55.335 0.543 RESID 24 (K): CB 33.158 33.158 32.866 0.292 RESID 24 (K): H 8.308 8.308 8.480 -0.172 RESID 25 (E): N 121.217 121.217 124.349 -3.132 RESID 25 (E): HA 4.104 4.104 4.178 -0.074 RESID 25 (E): CA 57.857 57.857 58.168 -0.311 RESID 25 (E): CB 29.752 29.752 29.128 0.624 RESID 25 (E): H 8.569 8.569 9.109 -0.540 RESID 26 (D): N 117.118 117.118 118.998 -1.880 RESID 26 (D): HA 4.566 4.566 4.401 0.165 RESID 26 (D): CA 54.021 54.021 56.811 -2.790 RESID 26 (D): CB 40.687 40.687 40.374 0.313 RESID 26 (D): H 8.133 8.133 8.449 -0.316 RESID 27 (E): N 118.961 118.961 115.849 3.112 RESID 27 (E): HA 4.235 4.235 4.142 0.093 RESID 27 (E): CA 56.646 56.646 56.071 0.575 RESID 27 (E): CB 30.661 30.661 29.914 0.747 RESID 27 (E): H 7.854 7.854 8.110 -0.256 RESID 28 (L): N 121.737 121.737 122.949 -1.212 RESID 28 (L): HA 4.558 4.558 4.097 0.461 RESID 28 (L): CA 54.446 54.446 55.949 -1.503 RESID 28 (L): CB 43.272 43.272 40.464 2.808 RESID 28 (L): H 7.668 7.668 7.116 0.552 RESID 29 (D): N 126.728 126.728 124.629 2.099 RESID 29 (D): HA 4.813 4.813 4.718 0.095 RESID 29 (D): CA 52.808 52.808 53.313 -0.505 RESID 29 (D): CB 43.104 43.104 43.821 -0.717 RESID 29 (D): H 8.945 8.945 7.779 1.166 RESID 30 (D): N 120.298 120.298 119.225 1.073 RESID 30 (D): HA 4.244 4.244 4.391 -0.147 RESID 30 (D): CA 57.353 57.353 56.564 0.789 RESID 30 (D): CB 40.143 40.143 41.306 -1.163 RESID 30 (D): H 8.493 8.493 8.574 -0.081 RESID 31 (Q): N 111.146 111.146 117.895 -6.749 RESID 31 (Q): HA 4.580 4.580 4.691 -0.111 RESID 31 (Q): CA 54.449 54.449 55.240 -0.791 RESID 31 (Q): CB 30.030 30.030 30.060 -0.030 RESID 31 (Q): H 8.231 8.231 8.026 0.205 RESID 32 (T): N 123.365 123.365 119.050 4.315 RESID 32 (T): HA 3.851 3.851 4.162 -0.311 RESID 32 (T): CA 62.779 62.779 60.586 2.193 RESID 32 (T): CB 69.835 69.835 69.125 0.710 RESID 32 (T): H 7.657 7.657 7.416 0.241 RESID 33 (P): HA 4.827 4.827 4.536 0.291 RESID 33 (P): CA 61.776 61.776 63.048 -1.272 RESID 33 (P): CB 29.884 29.884 31.887 -2.003 RESID 34 (L): N 126.593 126.593 125.893 0.700 RESID 34 (L): HA 3.820 3.820 3.933 -0.113 RESID 34 (L): CA 57.775 57.775 57.628 0.147 RESID 34 (L): CB 42.523 42.523 41.599 0.923 RESID 34 (L): H 7.977 7.977 8.333 -0.356 RESID 35 (L): N 117.797 117.797 119.172 -1.375 RESID 35 (L): HA 4.514 4.514 3.993 0.521 RESID 35 (L): CA 56.542 56.542 58.279 -1.738 RESID 35 (L): CB 41.282 41.282 41.513 -0.231 RESID 35 (L): H 8.186 8.186 7.554 0.632 RESID 36 (E): N 121.387 121.387 118.053 3.334 RESID 36 (E): HA 4.108 4.108 4.178 -0.070 RESID 36 (E): CA 59.084 59.084 58.829 0.255 RESID 36 (E): CB 29.515 29.515 29.130 0.385 RESID 36 (E): H 7.856 7.856 8.558 -0.702 RESID 37 (W): N 115.386 115.386 118.896 -3.510 RESID 37 (W): HA 4.935 4.935 4.790 0.145 RESID 37 (W): CA 56.067 56.067 56.686 -0.619 RESID 37 (W): CB 29.021 29.021 28.468 0.552 RESID 37 (W): H 8.167 8.167 7.852 0.315 RESID 38 (G): N 106.787 106.787 108.070 -1.283 RESID 38 (G): CA 46.211 46.211 46.188 0.023 RESID 38 (G): H 7.699 7.699 7.734 -0.035 RESID 39 (I): N 120.588 120.588 118.531 2.057 RESID 39 (I): HA 3.754 3.754 4.048 -0.294 RESID 39 (I): CA 63.883 63.883 62.333 1.550 RESID 39 (I): CB 38.526 38.526 38.668 -0.142 RESID 39 (I): H 7.681 7.681 8.194 -0.513 RESID 40 (L): N 115.099 115.099 117.655 -2.556 RESID 40 (L): HA 4.917 4.917 4.841 0.076 RESID 40 (L): CA 52.268 52.268 53.363 -1.095 RESID 40 (L): CB 43.163 43.163 44.761 -1.598 RESID 40 (L): H 7.307 7.307 7.467 -0.160 RESID 41 (N): N 117.194 117.194 116.475 0.719 RESID 41 (N): HA 4.586 4.586 4.697 -0.111 RESID 41 (N): CA 51.909 51.909 53.185 -1.276 RESID 41 (N): CB 39.768 39.768 41.233 -1.465 RESID 41 (N): H 8.416 8.416 8.337 0.079 RESID 42 (S): N 113.273 113.273 116.791 -3.518 RESID 42 (S): HA 4.101 4.101 4.128 -0.027 RESID 42 (S): CA 61.028 61.028 62.287 -1.259 RESID 42 (S): CB 65.688 65.688 62.944 2.744 RESID 42 (S): H 9.113 9.113 8.547 0.566 RESID 43 (M): N 118.824 118.824 115.648 3.176 RESID 43 (M): HA 4.439 4.439 4.263 0.176 RESID 43 (M): CA 57.210 57.210 57.011 0.199 RESID 43 (M): CB 32.468 32.468 31.536 0.932 RESID 43 (M): H 8.265 8.265 8.391 -0.126 RESID 44 (N): N 117.935 117.935 116.846 1.089 RESID 44 (N): HA 4.676 4.676 4.675 0.001 RESID 44 (N): CA 53.901 53.901 54.345 -0.444 RESID 44 (N): CB 38.401 38.401 38.575 -0.174 RESID 44 (N): H 8.305 8.305 7.711 0.594 RESID 45 (I): N 122.219 122.219 121.623 0.596 RESID 45 (I): HA 3.771 3.771 3.664 0.107 RESID 45 (I): CA 64.794 64.794 64.772 0.022 RESID 45 (I): CB 37.720 37.720 37.675 0.045 RESID 45 (I): H 8.413 8.413 7.944 0.469 RESID 46 (V): N 120.187 120.187 118.580 1.607 RESID 46 (V): HA 3.701 3.701 3.697 0.004 RESID 46 (V): CA 66.237 66.237 65.639 0.598 RESID 46 (V): CB 31.282 31.282 31.121 0.161 RESID 46 (V): H 7.375 7.375 7.628 -0.253 RESID 47 (K): N 118.554 118.554 119.208 -0.654 RESID 47 (K): HA 4.010 4.010 4.237 -0.227 RESID 47 (K): CA 59.961 59.961 58.910 1.051 RESID 47 (K): CB 32.080 32.080 31.884 0.196 RESID 47 (K): H 7.202 7.202 7.464 -0.262 RESID 48 (L): N 119.974 119.974 120.125 -0.151 RESID 48 (L): HA 4.258 4.258 4.280 -0.022 RESID 48 (L): CA 57.647 57.647 57.531 0.117 RESID 48 (L): CB 41.635 41.635 41.088 0.547 RESID 48 (L): H 7.819 7.819 7.678 0.141 RESID 49 (M): N 118.141 118.141 118.435 -0.294 RESID 49 (M): HA 3.921 3.921 4.141 -0.220 RESID 49 (M): CA 60.269 60.269 59.810 0.459 RESID 49 (M): CB 33.073 33.073 32.407 0.666 RESID 49 (M): H 8.568 8.568 7.450 1.118 RESID 50 (V): N 122.433 122.433 118.182 4.251 RESID 50 (V): HA 3.498 3.498 3.780 -0.282 RESID 50 (V): CA 67.110 67.110 65.214 1.896 RESID 50 (V): CB 31.566 31.566 31.705 -0.139 RESID 50 (V): H 8.241 8.241 7.587 0.654 RESID 51 (Y): N 121.373 121.373 121.493 -0.120 RESID 51 (Y): HA 4.104 4.104 3.931 0.173 RESID 51 (Y): CA 61.850 61.850 62.442 -0.592 RESID 51 (Y): CB 38.107 38.107 38.433 -0.326 RESID 51 (Y): H 7.752 7.752 7.765 -0.013 RESID 52 (I): N 118.393 118.393 118.030 0.363 RESID 52 (I): HA 3.290 3.290 3.580 -0.290 RESID 52 (I): CA 65.470 65.470 64.635 0.835 RESID 52 (I): CB 38.549 38.549 37.627 0.922 RESID 52 (I): H 8.402 8.402 8.241 0.161 RESID 53 (R): N 121.409 121.409 120.810 0.599 RESID 53 (R): HA 3.921 3.921 4.003 -0.082 RESID 53 (R): CA 59.481 59.481 58.916 0.565 RESID 53 (R): CB 30.291 30.291 29.541 0.750 RESID 53 (R): H 7.845 7.845 7.767 0.078 RESID 54 (D): N 120.002 120.002 117.213 2.789 RESID 54 (D): HA 4.319 4.319 4.410 -0.091 RESID 54 (D): CA 57.041 57.041 56.527 0.514 RESID 54 (D): CB 40.044 40.044 40.941 -0.897 RESID 54 (D): H 8.754 8.754 7.710 1.044 RESID 55 (E): N 117.526 117.526 118.947 -1.421 RESID 55 (E): HA 4.238 4.238 4.082 0.156 RESID 55 (E): CA 56.850 56.850 58.060 -1.210 RESID 55 (E): CB 29.347 29.347 29.816 -0.469 RESID 55 (E): H 8.689 8.689 7.811 0.878 RESID 56 (M): N 113.939 113.939 115.773 -1.834 RESID 56 (M): HA 4.563 4.563 4.637 -0.074 RESID 56 (M): CA 55.501 55.501 54.842 0.659 RESID 56 (M): CB 34.083 34.083 34.200 -0.117 RESID 56 (M): H 7.483 7.483 7.803 -0.320 RESID 57 (G): N 107.886 107.886 106.695 1.191 RESID 57 (G): CA 46.518 46.518 45.480 1.038 RESID 57 (G): H 7.285 7.285 7.832 -0.547 RESID 58 (V): N 116.975 116.975 118.560 -1.585 RESID 58 (V): HA 4.298 4.298 4.401 -0.103 RESID 58 (V): CA 60.349 60.349 60.622 -0.273 RESID 58 (V): CB 34.850 34.850 34.439 0.411 RESID 58 (V): H 6.970 6.970 7.385 -0.415 RESID 59 (S): N 122.225 122.225 122.392 -0.167 RESID 59 (S): HA 4.452 4.452 4.567 -0.115 RESID 59 (S): CA 56.717 56.717 56.416 0.301 RESID 59 (S): CB 63.079 63.079 64.247 -1.168 RESID 59 (S): H 8.617 8.617 8.305 0.312 RESID 60 (I): N 128.255 128.255 127.502 0.753 RESID 60 (I): HA 4.014 4.014 4.199 -0.185 RESID 60 (I): CA 58.240 58.240 59.107 -0.867 RESID 60 (I): CB 38.181 38.181 37.211 0.971 RESID 60 (I): H 8.283 8.283 8.308 -0.025 RESID 61 (P): HA 4.497 4.497 4.507 -0.010 RESID 61 (P): CA 62.319 62.319 62.501 -0.182 RESID 61 (P): CB 32.455 32.455 32.460 -0.005 RESID 62 (S): HA 4.050 4.050 4.244 -0.194 RESID 62 (S): CA 61.431 61.431 60.795 0.636 RESID 62 (S): CB 62.568 62.568 63.088 -0.520 RESID 63 (T): N 109.974 109.974 114.722 -4.748 RESID 63 (T): HA 4.080 4.080 4.255 -0.175 RESID 63 (T): CA 62.886 62.886 63.856 -0.970 RESID 63 (T): CB 69.356 69.356 68.842 0.514 RESID 63 (T): H 7.299 7.299 8.142 -0.843 RESID 64 (H): N 121.991 121.991 119.491 2.500 RESID 64 (H): HA 4.485 4.485 4.675 -0.190 RESID 64 (H): CA 56.238 56.238 56.284 -0.046 RESID 64 (H): CB 29.810 29.810 30.402 -0.592 RESID 64 (H): H 8.133 8.133 7.723 0.410 RESID 65 (I): N 118.210 118.210 120.965 -2.755 RESID 65 (I): HA 4.166 4.166 4.567 -0.401 RESID 65 (I): CA 60.571 60.571 61.035 -0.464 RESID 65 (I): CB 35.627 35.627 35.487 0.140 RESID 65 (I): H 7.200 7.200 7.346 -0.146 RESID 66 (T): N 114.063 114.063 120.563 -6.500 RESID 66 (T): HA 4.587 4.587 4.672 -0.085 RESID 66 (T): CA 59.881 59.881 59.551 0.330 RESID 66 (T): CB 70.649 70.649 71.089 -0.440 RESID 66 (T): H 7.873 7.873 8.001 -0.128 RESID 67 (G): N 109.409 109.409 109.202 0.207 RESID 67 (G): CA 47.200 47.200 46.986 0.214 RESID 67 (G): H 8.698 8.698 8.828 -0.130 RESID 68 (K): N 118.675 118.675 120.075 -1.400 RESID 68 (K): HA 3.848 3.848 3.953 -0.105 RESID 68 (K): CA 58.537 58.537 58.215 0.322 RESID 68 (K): CB 32.307 32.307 31.788 0.519 RESID 68 (K): H 7.962 7.962 7.841 0.121 RESID 69 (Y): N 115.372 115.372 115.184 0.188 RESID 69 (Y): HA 4.212 4.212 4.501 -0.289 RESID 69 (Y): CA 59.126 59.126 57.972 1.153 RESID 69 (Y): CB 38.559 38.559 39.022 -0.463 RESID 69 (Y): H 6.844 6.844 7.371 -0.527 RESID 70 (F): N 112.395 112.395 116.087 -3.692 RESID 70 (F): HA 4.624 4.624 4.805 -0.181 RESID 70 (F): CA 56.990 56.990 57.824 -0.834 RESID 70 (F): CB 40.268 40.268 39.736 0.532 RESID 70 (F): H 7.369 7.369 7.674 -0.305 RESID 71 (K): N 113.617 113.617 119.772 -6.155 RESID 71 (K): HA 3.873 3.873 3.986 -0.113 RESID 71 (K): CA 59.617 59.617 60.541 -0.924 RESID 71 (K): CB 33.055 33.055 32.803 0.252 RESID 71 (K): H 6.933 6.933 7.867 -0.934 RESID 72 (D): N 110.487 110.487 111.975 -1.488 RESID 72 (D): HA 4.439 4.439 4.672 -0.233 RESID 72 (D): CA 52.451 52.451 52.593 -0.142 RESID 72 (D): CB 42.251 42.251 43.255 -1.004 RESID 72 (D): H 7.360 7.360 7.513 -0.153 RESID 73 (L): N 120.275 120.275 119.741 0.534 RESID 73 (L): HA 3.912 3.912 4.171 -0.259 RESID 73 (L): CA 58.090 58.090 56.907 1.183 RESID 73 (L): CB 42.519 42.519 42.527 -0.008 RESID 73 (L): H 9.970 9.970 8.149 1.821 RESID 74 (N): N 119.475 119.475 117.967 1.508 RESID 74 (N): HA 4.402 4.402 4.422 -0.020 RESID 74 (N): CA 56.228 56.228 56.203 0.025 RESID 74 (N): CB 37.531 37.531 38.269 -0.738 RESID 74 (N): H 7.879 7.879 8.274 -0.395 RESID 75 (A): N 125.108 125.108 123.067 2.041 RESID 75 (A): HA 4.096 4.096 4.092 0.004 RESID 75 (A): CA 55.365 55.365 54.847 0.518 RESID 75 (A): CB 18.549 18.549 18.599 -0.050 RESID 75 (A): H 8.940 8.940 8.157 0.783 RESID 76 (I): N 119.521 119.521 118.939 0.582 RESID 76 (I): HA 3.605 3.605 3.759 -0.154 RESID 76 (I): CA 65.196 65.196 64.751 0.445 RESID 76 (I): CB 38.953 38.953 37.931 1.022 RESID 76 (I): H 8.373 8.373 8.156 0.217 RESID 77 (S): N 114.069 114.069 116.331 -2.262 RESID 77 (S): HA 3.876 3.876 4.133 -0.257 RESID 77 (S): CA 62.645 62.645 61.810 0.835 RESID 77 (S): CB 62.871 62.871 62.825 0.046 RESID 77 (S): H 8.229 8.229 8.666 -0.437 RESID 78 (R): N 121.691 121.691 121.616 0.075 RESID 78 (R): HA 4.127 4.127 4.429 -0.302 RESID 78 (R): CA 59.317 59.317 58.263 1.054 RESID 78 (R): CB 29.779 29.779 29.651 0.128 RESID 78 (R): H 8.066 8.066 7.542 0.524 RESID 79 (T): N 119.001 119.001 117.383 1.618 RESID 79 (T): HA 4.522 4.522 4.096 0.426 RESID 79 (T): CA 68.228 68.228 67.017 1.211 RESID 79 (T): CB 67.245 67.245 68.597 -1.352 RESID 79 (T): H 8.358 8.358 7.788 0.570 RESID 80 (V): N 120.664 120.664 120.667 -0.003 RESID 80 (V): HA 3.339 3.339 3.773 -0.434 RESID 80 (V): CA 67.555 67.555 65.032 2.523 RESID 80 (V): CB 31.461 31.461 31.890 -0.428 RESID 80 (V): H 8.242 8.242 8.042 0.200 RESID 81 (E): N 118.095 118.095 119.598 -1.503 RESID 81 (E): HA 3.942 3.942 3.998 -0.056 RESID 81 (E): CA 59.657 59.657 59.095 0.562 RESID 81 (E): CB 29.806 29.806 29.037 0.769 RESID 81 (E): H 8.299 8.299 8.054 0.245 RESID 82 (Q): N 119.961 119.961 119.973 -0.012 RESID 82 (Q): HA 4.113 4.113 4.075 0.038 RESID 82 (Q): CA 58.915 58.915 58.473 0.442 RESID 82 (Q): CB 28.118 28.118 28.467 -0.349 RESID 82 (Q): H 8.436 8.436 7.610 0.826 RESID 83 (L): N 119.917 119.917 120.405 -0.488 RESID 83 (L): HA 4.073 4.073 3.862 0.211 RESID 83 (L): CA 57.370 57.370 57.580 -0.210 RESID 83 (L): CB 41.645 41.645 41.493 0.152 RESID 83 (L): H 8.135 8.135 7.928 0.207 RESID 84 (K): N 121.078 121.078 118.409 2.669 RESID 84 (K): HA 3.950 3.950 3.897 0.053 RESID 84 (K): CA 59.323 59.323 59.764 -0.441 RESID 84 (K): CB 32.272 32.272 31.949 0.323 RESID 84 (K): H 8.375 8.375 7.471 0.904 RESID 85 (A): N 122.166 122.166 121.175 0.991 RESID 85 (A): HA 4.191 4.191 4.273 -0.082 RESID 85 (A): CA 54.383 54.383 54.506 -0.123 RESID 85 (A): CB 18.148 18.148 18.548 -0.400 RESID 85 (A): H 7.838 7.838 7.422 0.416 RESID 86 (E): N 117.844 117.844 116.910 0.934 RESID 86 (E): HA 4.115 4.115 4.169 -0.054 RESID 86 (E): CA 58.507 58.507 57.761 0.746 RESID 86 (E): CB 29.855 29.855 29.719 0.136 RESID 86 (E): H 8.052 8.052 8.220 -0.168 RESID 87 (S): N 114.813 114.813 115.065 -0.252 RESID 87 (S): HA 4.359 4.359 4.369 -0.010 RESID 87 (S): CA 59.758 59.758 60.363 -0.605 RESID 87 (S): CB 63.477 63.477 64.083 -0.606 RESID 87 (S): H 7.907 7.907 7.965 -0.058 RESID 88 (A): N 124.300 124.300 122.840 1.460 RESID 88 (A): HA 4.282 4.282 4.434 -0.152 RESID 88 (A): CA 53.054 53.054 51.559 1.494 RESID 88 (A): CB 18.741 18.741 19.790 -1.049 RESID 88 (A): H 7.816 7.816 7.565 0.251 RESID 89 (L): N 119.440 119.440 114.883 4.557 RESID 89 (L): HA 4.219 4.219 4.436 -0.217 RESID 89 (L): CA 55.647 55.647 55.218 0.429 RESID 89 (L): CB 42.164 42.164 41.289 0.875 RESID 89 (L): H 7.762 7.762 8.152 -0.390 N HA C CA CB H RESID 3 (G): -1.210 ----- ----- -0.212 ----- 0.087 RESID 4 (E): -0.870 0.204 ----- -1.401 0.837 -0.038 RESID 5 (E): 2.443 0.076 ----- -0.599 0.374 0.237 RESID 6 (V): 4.739 -0.339 ----- 1.248 0.666 0.314 RESID 7 (K): -2.443 -0.166 ----- -0.019 -0.037 -0.026 RESID 8 (E): -1.352 0.100 ----- -0.311 0.019 0.115 RESID 9 (K): -0.376 -0.039 ----- 0.636 0.215 0.641 RESID 10 (I): -0.420 0.158 ----- 1.017 0.789 0.221 RESID 11 (R): 1.951 -0.253 ----- 0.538 0.713 1.271 RESID 12 (R): -2.663 -0.102 ----- 0.285 0.064 0.184 RESID 13 (Y): -1.471 -0.395 ----- 1.100 0.605 -0.043 RESID 14 (I): -1.883 -0.053 ----- 0.180 0.056 0.583 RESID 15 (M): -0.844 -0.152 ----- 2.102 1.962 0.277 RESID 16 (E): -3.389 -0.026 ----- -0.488 0.251 0.694 RESID 17 (D): -1.020 0.154 ----- -1.111 1.669 0.356 RESID 18 (L): -4.581 0.542 ----- -1.510 -0.714 -0.208 RESID 19 (I): 4.044 -0.007 ----- 1.289 -0.850 -0.029 RESID 20 (G): 3.917 ----- ----- -0.125 ----- 0.608 RESID 21 (P): ----- 0.070 ----- 0.183 0.091 ----- RESID 22 (S): -2.217 0.092 ----- 0.708 0.092 0.541 RESID 23 (A): 0.719 0.166 ----- -0.103 0.389 -0.037 RESID 24 (K): -3.129 -0.184 ----- 0.543 0.292 -0.172 RESID 25 (E): -3.132 -0.074 ----- -0.311 0.624 -0.540 RESID 26 (D): -1.880 0.165 ----- -2.790 0.313 -0.316 RESID 27 (E): 3.112 0.093 ----- 0.575 0.747 -0.256 RESID 28 (L): -1.212 0.461 ----- -1.503 2.808 0.552 RESID 29 (D): 2.099 0.095 ----- -0.505 -0.717 1.166 RESID 30 (D): 1.073 -0.147 ----- 0.789 -1.163 -0.081 RESID 31 (Q): -6.749 -0.111 ----- -0.791 -0.030 0.205 RESID 32 (T): 4.315 -0.311 ----- 2.193 0.710 0.241 RESID 33 (P): ----- 0.291 ----- -1.272 -2.003 ----- RESID 34 (L): 0.700 -0.113 ----- 0.147 0.923 -0.356 RESID 35 (L): -1.375 0.521 ----- -1.738 -0.231 0.632 RESID 36 (E): 3.334 -0.070 ----- 0.255 0.385 -0.702 RESID 37 (W): -3.510 0.145 ----- -0.619 0.552 0.315 RESID 38 (G): -1.283 ----- ----- 0.023 ----- -0.035 RESID 39 (I): 2.057 -0.294 ----- 1.550 -0.142 -0.513 RESID 40 (L): -2.556 0.076 ----- -1.095 -1.598 -0.160 RESID 41 (N): 0.719 -0.111 ----- -1.276 -1.465 0.079 RESID 42 (S): -3.518 -0.027 ----- -1.259 2.744 0.566 RESID 43 (M): 3.176 0.176 ----- 0.199 0.932 -0.126 RESID 44 (N): 1.089 0.001 ----- -0.444 -0.174 0.594 RESID 45 (I): 0.596 0.107 ----- 0.022 0.045 0.469 RESID 46 (V): 1.607 0.004 ----- 0.598 0.161 -0.253 RESID 47 (K): -0.654 -0.227 ----- 1.051 0.196 -0.262 RESID 48 (L): -0.151 -0.022 ----- 0.117 0.547 0.141 RESID 49 (M): -0.294 -0.220 ----- 0.459 0.666 1.118 RESID 50 (V): 4.251 -0.282 ----- 1.896 -0.139 0.654 RESID 51 (Y): -0.120 0.173 ----- -0.592 -0.326 -0.013 RESID 52 (I): 0.363 -0.290 ----- 0.835 0.922 0.161 RESID 53 (R): 0.599 -0.082 ----- 0.565 0.750 0.078 RESID 54 (D): 2.789 -0.091 ----- 0.514 -0.897 1.044 RESID 55 (E): -1.421 0.156 ----- -1.210 -0.469 0.878 RESID 56 (M): -1.834 -0.074 ----- 0.659 -0.117 -0.320 RESID 57 (G): 1.191 ----- ----- 1.038 ----- -0.547 RESID 58 (V): -1.585 -0.103 ----- -0.273 0.411 -0.415 RESID 59 (S): -0.167 -0.115 ----- 0.301 -1.168 0.312 RESID 60 (I): 0.753 -0.185 ----- -0.867 0.971 -0.025 RESID 61 (P): ----- -0.010 ----- -0.182 -0.005 ----- RESID 62 (S): ----- -0.194 ----- 0.636 -0.520 ----- RESID 63 (T): -4.748 -0.175 ----- -0.970 0.514 -0.843 RESID 64 (H): 2.500 -0.190 ----- -0.046 -0.592 0.410 RESID 65 (I): -2.755 -0.401 ----- -0.464 0.140 -0.146 RESID 66 (T): -6.500 -0.085 ----- 0.330 -0.440 -0.128 RESID 67 (G): 0.207 ----- ----- 0.214 ----- -0.130 RESID 68 (K): -1.400 -0.105 ----- 0.322 0.519 0.121 RESID 69 (Y): 0.188 -0.289 ----- 1.153 -0.463 -0.527 RESID 70 (F): -3.692 -0.181 ----- -0.834 0.532 -0.305 RESID 71 (K): -6.155 -0.113 ----- -0.924 0.252 -0.934 RESID 72 (D): -1.488 -0.233 ----- -0.142 -1.004 -0.153 RESID 73 (L): 0.534 -0.259 ----- 1.183 -0.008 1.821 RESID 74 (N): 1.508 -0.020 ----- 0.025 -0.738 -0.395 RESID 75 (A): 2.041 0.004 ----- 0.518 -0.050 0.783 RESID 76 (I): 0.582 -0.154 ----- 0.445 1.022 0.217 RESID 77 (S): -2.262 -0.257 ----- 0.835 0.046 -0.437 RESID 78 (R): 0.075 -0.302 ----- 1.054 0.128 0.524 RESID 79 (T): 1.618 0.426 ----- 1.211 -1.352 0.570 RESID 80 (V): -0.003 -0.434 ----- 2.523 -0.428 0.200 RESID 81 (E): -1.503 -0.056 ----- 0.562 0.769 0.245 RESID 82 (Q): -0.012 0.038 ----- 0.442 -0.349 0.826 RESID 83 (L): -0.488 0.211 ----- -0.210 0.152 0.207 RESID 84 (K): 2.669 0.053 ----- -0.441 0.323 0.904 RESID 85 (A): 0.991 -0.082 ----- -0.123 -0.400 0.416 RESID 86 (E): 0.934 -0.054 ----- 0.746 0.136 -0.168 RESID 87 (S): -0.252 -0.010 ----- -0.605 -0.606 -0.058 RESID 88 (A): 1.460 -0.152 ----- 1.494 -1.049 0.251 RESID 89 (L): 4.557 -0.217 ----- 0.429 0.875 -0.390 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 83 Average Difference: 0.230 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 93 Average Difference: 0.023 +/- 0.214 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: 0.941 ppm Count: 88 Average Difference: -0.122 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 83 Average Difference: -0.090 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 83 Average Difference: -0.153 +/- 0.497 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.970 -0.267 RESID 2 (D): CA 54.038 54.038 54.382 -0.344 RESID 2 (D): CB 41.540 41.540 42.555 -1.015 RESID 3 (G): N 109.391 109.391 108.335 1.056 RESID 3 (G): CA 46.637 46.637 46.287 0.350 RESID 3 (G): H 8.713 8.713 8.063 0.650 RESID 4 (E): N 120.625 120.625 121.782 -1.157 RESID 4 (E): HA 4.200 4.200 3.986 0.214 RESID 4 (E): CA 58.109 58.109 59.429 -1.320 RESID 4 (E): CB 29.787 29.787 29.541 0.246 RESID 4 (E): H 8.276 8.276 8.820 -0.544 RESID 5 (E): N 121.687 121.687 117.499 4.188 RESID 5 (E): HA 4.174 4.174 4.147 0.027 RESID 5 (E): CA 58.620 58.620 59.061 -0.441 RESID 5 (E): CB 29.819 29.819 28.997 0.822 RESID 5 (E): H 8.253 8.253 8.737 -0.484 RESID 6 (V): N 120.224 120.224 119.001 1.223 RESID 6 (V): HA 3.592 3.592 3.771 -0.179 RESID 6 (V): CA 66.608 66.608 65.282 1.326 RESID 6 (V): CB 32.019 32.019 31.485 0.534 RESID 6 (V): H 8.141 8.141 7.498 0.643 RESID 7 (K): N 118.695 118.695 120.044 -1.349 RESID 7 (K): HA 3.773 3.773 3.822 -0.049 RESID 7 (K): CA 60.822 60.822 60.783 0.039 RESID 7 (K): CB 32.270 32.270 31.930 0.340 RESID 7 (K): H 8.094 8.094 7.757 0.337 RESID 8 (E): N 117.160 117.160 117.779 -0.619 RESID 8 (E): HA 4.173 4.173 4.050 0.123 RESID 8 (E): CA 58.823 58.823 59.059 -0.236 RESID 8 (E): CB 29.145 29.145 28.761 0.384 RESID 8 (E): H 7.872 7.872 8.575 -0.703 RESID 9 (K): N 119.680 119.680 119.494 0.186 RESID 9 (K): HA 4.073 4.073 4.111 -0.038 RESID 9 (K): CA 59.881 59.881 59.094 0.787 RESID 9 (K): CB 32.425 32.425 32.153 0.272 RESID 9 (K): H 8.099 8.099 7.323 0.776 RESID 10 (I): N 119.485 119.485 120.431 -0.946 RESID 10 (I): HA 3.707 3.707 3.744 -0.037 RESID 10 (I): CA 65.313 65.313 64.198 1.115 RESID 10 (I): CB 37.492 37.492 36.746 0.746 RESID 10 (I): H 8.206 8.206 8.219 -0.013 RESID 11 (R): N 121.174 121.174 119.801 1.373 RESID 11 (R): HA 3.607 3.607 4.102 -0.495 RESID 11 (R): CA 60.538 60.538 58.588 1.950 RESID 11 (R): CB 30.469 30.469 29.450 1.019 RESID 11 (R): H 8.842 8.842 7.433 1.409 RESID 12 (R): N 116.572 116.572 119.806 -3.234 RESID 12 (R): HA 3.939 3.939 4.108 -0.169 RESID 12 (R): CA 59.128 59.128 58.564 0.564 RESID 12 (R): CB 29.488 29.488 29.466 0.022 RESID 12 (R): H 8.120 8.120 8.588 -0.468 RESID 13 (Y): N 120.022 120.022 121.551 -1.529 RESID 13 (Y): HA 4.045 4.045 4.260 -0.215 RESID 13 (Y): CA 61.862 61.862 60.663 1.200 RESID 13 (Y): CB 38.450 38.450 37.771 0.679 RESID 13 (Y): H 7.742 7.742 7.942 -0.200 RESID 14 (I): N 117.773 117.773 119.567 -1.794 RESID 14 (I): HA 3.231 3.231 3.271 -0.040 RESID 14 (I): CA 65.782 65.782 65.234 0.548 RESID 14 (I): CB 37.783 37.783 37.836 -0.053 RESID 14 (I): H 8.460 8.460 7.523 0.937 RESID 15 (M): N 116.188 116.188 117.161 -0.973 RESID 15 (M): HA 3.937 3.937 4.141 -0.204 RESID 15 (M): CA 59.310 59.310 57.036 2.274 RESID 15 (M): CB 32.886 32.886 31.141 1.745 RESID 15 (M): H 8.256 8.256 8.033 0.223 RESID 16 (E): N 116.424 116.424 119.890 -3.466 RESID 16 (E): HA 3.978 3.978 4.152 -0.174 RESID 16 (E): CA 58.739 58.739 59.258 -0.519 RESID 16 (E): CB 30.097 30.097 29.730 0.367 RESID 16 (E): H 8.618 8.618 8.286 0.332 RESID 17 (D): N 116.993 116.993 118.655 -1.662 RESID 17 (D): HA 4.591 4.591 4.480 0.111 RESID 17 (D): CA 55.448 55.448 56.940 -1.492 RESID 17 (D): CB 42.633 42.633 40.634 1.999 RESID 17 (D): H 8.109 8.109 7.848 0.261 RESID 18 (L): N 115.680 115.680 119.387 -3.707 RESID 18 (L): HA 4.484 4.484 4.022 0.462 RESID 18 (L): CA 56.053 56.053 56.920 -0.867 RESID 18 (L): CB 41.055 41.055 41.121 -0.066 RESID 18 (L): H 7.148 7.148 7.430 -0.282 RESID 19 (I): N 120.752 120.752 116.257 4.495 RESID 19 (I): HA 3.968 3.968 3.943 0.025 RESID 19 (I): CA 63.773 63.773 61.814 1.959 RESID 19 (I): CB 37.956 37.956 38.932 -0.976 RESID 19 (I): H 8.019 8.019 8.016 0.003 RESID 20 (G): N 108.656 108.656 106.833 1.823 RESID 20 (G): CA 44.549 44.549 44.510 0.039 RESID 20 (G): H 8.119 8.119 7.655 0.464 RESID 21 (P): HA 4.379 4.379 4.384 -0.005 RESID 21 (P): CA 64.363 64.363 64.227 0.136 RESID 21 (P): CB 31.995 31.995 31.768 0.227 RESID 22 (S): N 114.216 114.216 114.962 -0.746 RESID 22 (S): HA 4.391 4.391 4.477 -0.086 RESID 22 (S): CA 58.868 58.868 58.287 0.581 RESID 22 (S): CB 63.563 63.563 62.719 0.844 RESID 22 (S): H 8.277 8.277 8.205 0.072 RESID 23 (A): N 125.173 125.173 125.250 -0.077 RESID 23 (A): HA 4.247 4.247 4.151 0.096 RESID 23 (A): CA 52.769 52.769 52.666 0.103 RESID 23 (A): CB 19.303 19.303 19.385 -0.082 RESID 23 (A): H 8.041 8.041 7.541 0.500 RESID 24 (K): N 120.879 120.879 125.763 -4.884 RESID 24 (K): HA 4.342 4.342 4.318 0.024 RESID 24 (K): CA 55.878 55.878 55.435 0.443 RESID 24 (K): CB 33.158 33.158 30.253 2.905 RESID 24 (K): H 8.308 8.308 8.700 -0.392 RESID 25 (E): N 121.217 121.217 121.725 -0.508 RESID 25 (E): HA 4.104 4.104 4.034 0.070 RESID 25 (E): CA 57.857 57.857 58.898 -1.041 RESID 25 (E): CB 29.752 29.752 29.068 0.684 RESID 25 (E): H 8.569 8.569 8.008 0.561 RESID 26 (D): N 117.118 117.118 118.367 -1.249 RESID 26 (D): HA 4.566 4.566 4.453 0.113 RESID 26 (D): CA 54.021 54.021 56.506 -2.485 RESID 26 (D): CB 40.687 40.687 40.835 -0.148 RESID 26 (D): H 8.133 8.133 8.614 -0.481 RESID 27 (E): N 118.961 118.961 117.457 1.504 RESID 27 (E): HA 4.235 4.235 4.512 -0.277 RESID 27 (E): CA 56.646 56.646 57.264 -0.618 RESID 27 (E): CB 30.661 30.661 30.331 0.330 RESID 27 (E): H 7.854 7.854 7.744 0.110 RESID 28 (L): N 121.737 121.737 120.649 1.088 RESID 28 (L): HA 4.558 4.558 4.114 0.444 RESID 28 (L): CA 54.446 54.446 55.749 -1.303 RESID 28 (L): CB 43.272 43.272 42.397 0.875 RESID 28 (L): H 7.668 7.668 7.319 0.349 RESID 29 (D): N 126.728 126.728 122.429 4.299 RESID 29 (D): HA 4.813 4.813 4.647 0.166 RESID 29 (D): CA 52.808 52.808 53.195 -0.387 RESID 29 (D): CB 43.104 43.104 44.110 -1.006 RESID 29 (D): H 8.945 8.945 7.780 1.165 RESID 30 (D): N 120.298 120.298 119.425 0.873 RESID 30 (D): HA 4.244 4.244 4.402 -0.158 RESID 30 (D): CA 57.353 57.353 56.540 0.813 RESID 30 (D): CB 40.143 40.143 41.160 -1.018 RESID 30 (D): H 8.493 8.493 8.606 -0.113 RESID 31 (Q): N 111.146 111.146 116.064 -4.918 RESID 31 (Q): HA 4.580 4.580 4.329 0.251 RESID 31 (Q): CA 54.449 54.449 55.734 -1.285 RESID 31 (Q): CB 30.030 30.030 29.662 0.368 RESID 31 (Q): H 8.231 8.231 8.020 0.211 RESID 32 (T): N 123.365 123.365 116.877 6.488 RESID 32 (T): HA 3.851 3.851 3.913 -0.062 RESID 32 (T): CA 62.779 62.779 61.284 1.495 RESID 32 (T): CB 69.835 69.835 68.582 1.253 RESID 32 (T): H 7.657 7.657 7.644 0.013 RESID 33 (P): HA 4.827 4.827 4.683 0.144 RESID 33 (P): CA 61.776 61.776 62.393 -0.617 RESID 33 (P): CB 29.884 29.884 32.175 -2.291 RESID 34 (L): N 126.593 126.593 126.883 -0.290 RESID 34 (L): HA 3.820 3.820 4.044 -0.224 RESID 34 (L): CA 57.775 57.775 57.295 0.480 RESID 34 (L): CB 42.523 42.523 41.067 1.456 RESID 34 (L): H 7.977 7.977 8.874 -0.897 RESID 35 (L): N 117.797 117.797 119.256 -1.459 RESID 35 (L): HA 4.514 4.514 3.994 0.520 RESID 35 (L): CA 56.542 56.542 58.388 -1.846 RESID 35 (L): CB 41.282 41.282 40.611 0.671 RESID 35 (L): H 8.186 8.186 7.743 0.443 RESID 36 (E): N 121.387 121.387 119.429 1.958 RESID 36 (E): HA 4.108 4.108 4.148 -0.040 RESID 36 (E): CA 59.084 59.084 59.156 -0.072 RESID 36 (E): CB 29.515 29.515 29.646 -0.131 RESID 36 (E): H 7.856 7.856 8.409 -0.553 RESID 37 (W): N 115.386 115.386 118.700 -3.314 RESID 37 (W): HA 4.935 4.935 4.776 0.159 RESID 37 (W): CA 56.067 56.067 56.669 -0.601 RESID 37 (W): CB 29.021 29.021 28.864 0.157 RESID 37 (W): H 8.167 8.167 7.721 0.446 RESID 38 (G): N 106.787 106.787 107.564 -0.777 RESID 38 (G): CA 46.211 46.211 46.416 -0.206 RESID 38 (G): H 7.699 7.699 7.734 -0.035 RESID 39 (I): N 120.588 120.588 117.973 2.615 RESID 39 (I): HA 3.754 3.754 4.016 -0.262 RESID 39 (I): CA 63.883 63.883 63.011 0.872 RESID 39 (I): CB 38.526 38.526 38.578 -0.052 RESID 39 (I): H 7.681 7.681 8.230 -0.549 RESID 40 (L): N 115.099 115.099 118.227 -3.128 RESID 40 (L): HA 4.917 4.917 4.480 0.437 RESID 40 (L): CA 52.268 52.268 54.008 -1.740 RESID 40 (L): CB 43.163 43.163 43.154 0.009 RESID 40 (L): H 7.307 7.307 7.462 -0.155 RESID 41 (N): N 117.194 117.194 116.025 1.169 RESID 41 (N): HA 4.586 4.586 4.515 0.071 RESID 41 (N): CA 51.909 51.909 53.310 -1.401 RESID 41 (N): CB 39.768 39.768 38.307 1.461 RESID 41 (N): H 8.416 8.416 8.409 0.007 RESID 42 (S): N 113.273 113.273 115.278 -2.005 RESID 42 (S): HA 4.101 4.101 3.827 0.274 RESID 42 (S): CA 61.028 61.028 61.537 -0.509 RESID 42 (S): CB 65.688 65.688 62.224 3.464 RESID 42 (S): H 9.113 9.113 8.482 0.631 RESID 43 (M): N 118.824 118.824 120.143 -1.319 RESID 43 (M): HA 4.439 4.439 3.975 0.464 RESID 43 (M): CA 57.210 57.210 59.312 -2.102 RESID 43 (M): CB 32.468 32.468 32.459 0.009 RESID 43 (M): H 8.265 8.265 8.404 -0.139 RESID 44 (N): N 117.935 117.935 115.983 1.952 RESID 44 (N): HA 4.676 4.676 4.695 -0.019 RESID 44 (N): CA 53.901 53.901 55.135 -1.234 RESID 44 (N): CB 38.401 38.401 38.225 0.176 RESID 44 (N): H 8.305 8.305 8.355 -0.050 RESID 45 (I): N 122.219 122.219 120.998 1.221 RESID 45 (I): HA 3.771 3.771 3.692 0.079 RESID 45 (I): CA 64.794 64.794 64.483 0.311 RESID 45 (I): CB 37.720 37.720 37.597 0.123 RESID 45 (I): H 8.413 8.413 7.866 0.547 RESID 46 (V): N 120.187 120.187 118.854 1.333 RESID 46 (V): HA 3.701 3.701 3.775 -0.074 RESID 46 (V): CA 66.237 66.237 66.194 0.043 RESID 46 (V): CB 31.282 31.282 31.196 0.086 RESID 46 (V): H 7.375 7.375 8.073 -0.698 RESID 47 (K): N 118.554 118.554 119.272 -0.718 RESID 47 (K): HA 4.010 4.010 4.275 -0.265 RESID 47 (K): CA 59.961 59.961 58.704 1.257 RESID 47 (K): CB 32.080 32.080 32.038 0.043 RESID 47 (K): H 7.202 7.202 7.728 -0.526 RESID 48 (L): N 119.974 119.974 120.471 -0.497 RESID 48 (L): HA 4.258 4.258 4.329 -0.071 RESID 48 (L): CA 57.647 57.647 57.743 -0.096 RESID 48 (L): CB 41.635 41.635 41.196 0.439 RESID 48 (L): H 7.819 7.819 7.452 0.367 RESID 49 (M): N 118.141 118.141 118.454 -0.313 RESID 49 (M): HA 3.921 3.921 4.111 -0.190 RESID 49 (M): CA 60.269 60.269 59.923 0.346 RESID 49 (M): CB 33.073 33.073 32.341 0.732 RESID 49 (M): H 8.568 8.568 7.642 0.926 RESID 50 (V): N 122.433 122.433 117.458 4.975 RESID 50 (V): HA 3.498 3.498 3.792 -0.294 RESID 50 (V): CA 67.110 67.110 65.199 1.911 RESID 50 (V): CB 31.566 31.566 31.544 0.022 RESID 50 (V): H 8.241 8.241 7.486 0.755 RESID 51 (Y): N 121.373 121.373 121.930 -0.557 RESID 51 (Y): HA 4.104 4.104 4.029 0.075 RESID 51 (Y): CA 61.850 61.850 62.563 -0.713 RESID 51 (Y): CB 38.107 38.107 38.349 -0.242 RESID 51 (Y): H 7.752 7.752 7.719 0.033 RESID 52 (I): N 118.393 118.393 117.733 0.660 RESID 52 (I): HA 3.290 3.290 3.705 -0.415 RESID 52 (I): CA 65.470 65.470 64.811 0.659 RESID 52 (I): CB 38.549 38.549 37.529 1.020 RESID 52 (I): H 8.402 8.402 8.141 0.261 RESID 53 (R): N 121.409 121.409 120.693 0.716 RESID 53 (R): HA 3.921 3.921 4.029 -0.108 RESID 53 (R): CA 59.481 59.481 59.974 -0.493 RESID 53 (R): CB 30.291 30.291 29.965 0.326 RESID 53 (R): H 7.845 7.845 7.587 0.258 RESID 54 (D): N 120.002 120.002 117.875 2.127 RESID 54 (D): HA 4.319 4.319 4.464 -0.145 RESID 54 (D): CA 57.041 57.041 56.740 0.301 RESID 54 (D): CB 40.044 40.044 40.935 -0.891 RESID 54 (D): H 8.754 8.754 7.636 1.118 RESID 55 (E): N 117.526 117.526 118.848 -1.322 RESID 55 (E): HA 4.238 4.238 4.029 0.209 RESID 55 (E): CA 56.850 56.850 58.557 -1.707 RESID 55 (E): CB 29.347 29.347 29.711 -0.364 RESID 55 (E): H 8.689 8.689 8.046 0.643 RESID 56 (M): N 113.939 113.939 115.176 -1.237 RESID 56 (M): HA 4.563 4.563 4.504 0.059 RESID 56 (M): CA 55.501 55.501 54.288 1.214 RESID 56 (M): CB 34.083 34.083 33.441 0.642 RESID 56 (M): H 7.483 7.483 7.651 -0.168 RESID 57 (G): N 107.886 107.886 106.010 1.876 RESID 57 (G): CA 46.518 46.518 45.171 1.347 RESID 57 (G): H 7.285 7.285 7.678 -0.393 RESID 58 (V): N 116.975 116.975 118.727 -1.752 RESID 58 (V): HA 4.298 4.298 4.445 -0.147 RESID 58 (V): CA 60.349 60.349 59.881 0.468 RESID 58 (V): CB 34.850 34.850 34.050 0.800 RESID 58 (V): H 6.970 6.970 7.600 -0.630 RESID 59 (S): N 122.225 122.225 123.619 -1.394 RESID 59 (S): HA 4.452 4.452 4.590 -0.138 RESID 59 (S): CA 56.717 56.717 57.688 -0.971 RESID 59 (S): CB 63.079 63.079 64.189 -1.110 RESID 59 (S): H 8.617 8.617 8.168 0.449 RESID 60 (I): N 128.255 128.255 124.269 3.986 RESID 60 (I): HA 4.014 4.014 4.301 -0.287 RESID 60 (I): CA 58.240 58.240 58.850 -0.610 RESID 60 (I): CB 38.181 38.181 36.435 1.746 RESID 60 (I): H 8.283 8.283 8.165 0.118 RESID 61 (P): HA 4.497 4.497 4.717 -0.220 RESID 61 (P): CA 62.319 62.319 62.075 0.244 RESID 61 (P): CB 32.455 32.455 32.577 -0.122 RESID 62 (S): HA 4.050 4.050 4.234 -0.184 RESID 62 (S): CA 61.431 61.431 60.831 0.600 RESID 62 (S): CB 62.568 62.568 62.984 -0.416 RESID 63 (T): N 109.974 109.974 115.059 -5.085 RESID 63 (T): HA 4.080 4.080 4.169 -0.089 RESID 63 (T): CA 62.886 62.886 63.883 -0.997 RESID 63 (T): CB 69.356 69.356 68.750 0.606 RESID 63 (T): H 7.299 7.299 7.938 -0.639 RESID 64 (H): N 121.991 121.991 117.191 4.800 RESID 64 (H): HA 4.485 4.485 4.847 -0.362 RESID 64 (H): CA 56.238 56.238 55.539 0.698 RESID 64 (H): CB 29.810 29.810 30.395 -0.585 RESID 64 (H): H 8.133 8.133 7.578 0.555 RESID 65 (I): N 118.210 118.210 121.893 -3.683 RESID 65 (I): HA 4.166 4.166 4.273 -0.107 RESID 65 (I): CA 60.571 60.571 60.323 0.248 RESID 65 (I): CB 35.627 35.627 35.576 0.051 RESID 65 (I): H 7.200 7.200 7.252 -0.052 RESID 66 (T): N 114.063 114.063 121.430 -7.367 RESID 66 (T): HA 4.587 4.587 4.560 0.027 RESID 66 (T): CA 59.881 59.881 60.674 -0.793 RESID 66 (T): CB 70.649 70.649 72.118 -1.469 RESID 66 (T): H 7.873 7.873 7.927 -0.054 RESID 67 (G): N 109.409 109.409 112.653 -3.244 RESID 67 (G): CA 47.200 47.200 46.803 0.397 RESID 67 (G): H 8.698 8.698 8.651 0.047 RESID 68 (K): N 118.675 118.675 118.324 0.351 RESID 68 (K): HA 3.848 3.848 4.057 -0.209 RESID 68 (K): CA 58.537 58.537 58.287 0.250 RESID 68 (K): CB 32.307 32.307 32.108 0.199 RESID 68 (K): H 7.962 7.962 7.411 0.551 RESID 69 (Y): N 115.372 115.372 114.934 0.438 RESID 69 (Y): HA 4.212 4.212 4.554 -0.342 RESID 69 (Y): CA 59.126 59.126 57.256 1.870 RESID 69 (Y): CB 38.559 38.559 39.155 -0.596 RESID 69 (Y): H 6.844 6.844 7.482 -0.638 RESID 70 (F): N 112.395 112.395 117.524 -5.129 RESID 70 (F): HA 4.624 4.624 4.616 0.008 RESID 70 (F): CA 56.990 56.990 58.552 -1.562 RESID 70 (F): CB 40.268 40.268 39.224 1.044 RESID 70 (F): H 7.369 7.369 7.637 -0.268 RESID 71 (K): N 113.617 113.617 118.516 -4.899 RESID 71 (K): HA 3.873 3.873 4.027 -0.154 RESID 71 (K): CA 59.617 59.617 59.628 -0.011 RESID 71 (K): CB 33.055 33.055 32.708 0.347 RESID 71 (K): H 6.933 6.933 7.848 -0.915 RESID 72 (D): N 110.487 110.487 112.482 -1.995 RESID 72 (D): HA 4.439 4.439 4.713 -0.274 RESID 72 (D): CA 52.451 52.451 52.237 0.214 RESID 72 (D): CB 42.251 42.251 43.880 -1.629 RESID 72 (D): H 7.360 7.360 7.435 -0.075 RESID 73 (L): N 120.275 120.275 119.250 1.025 RESID 73 (L): HA 3.912 3.912 4.128 -0.216 RESID 73 (L): CA 58.090 58.090 56.794 1.296 RESID 73 (L): CB 42.519 42.519 42.413 0.106 RESID 73 (L): H 9.970 9.970 8.127 1.843 RESID 74 (N): N 119.475 119.475 118.116 1.359 RESID 74 (N): HA 4.402 4.402 4.449 -0.047 RESID 74 (N): CA 56.228 56.228 56.259 -0.031 RESID 74 (N): CB 37.531 37.531 38.039 -0.508 RESID 74 (N): H 7.879 7.879 7.879 -0.000 RESID 75 (A): N 125.108 125.108 122.922 2.186 RESID 75 (A): HA 4.096 4.096 4.029 0.067 RESID 75 (A): CA 55.365 55.365 54.947 0.418 RESID 75 (A): CB 18.549 18.549 18.456 0.093 RESID 75 (A): H 8.940 8.940 8.465 0.475 RESID 76 (I): N 119.521 119.521 117.728 1.793 RESID 76 (I): HA 3.605 3.605 3.725 -0.120 RESID 76 (I): CA 65.196 65.196 64.580 0.616 RESID 76 (I): CB 38.953 38.953 37.902 1.051 RESID 76 (I): H 8.373 8.373 7.662 0.711 RESID 77 (S): N 114.069 114.069 115.339 -1.270 RESID 77 (S): HA 3.876 3.876 4.204 -0.328 RESID 77 (S): CA 62.645 62.645 61.078 1.567 RESID 77 (S): CB 62.871 62.871 62.472 0.399 RESID 77 (S): H 8.229 8.229 8.198 0.031 RESID 78 (R): N 121.691 121.691 120.774 0.917 RESID 78 (R): HA 4.127 4.127 4.328 -0.201 RESID 78 (R): CA 59.317 59.317 57.758 1.559 RESID 78 (R): CB 29.779 29.779 29.742 0.037 RESID 78 (R): H 8.066 8.066 7.433 0.633 RESID 79 (T): N 119.001 119.001 117.848 1.153 RESID 79 (T): HA 4.522 4.522 3.807 0.715 RESID 79 (T): CA 68.228 68.228 66.604 1.624 RESID 79 (T): CB 67.245 67.245 68.315 -1.070 RESID 79 (T): H 8.358 8.358 7.635 0.723 RESID 80 (V): N 120.664 120.664 120.468 0.196 RESID 80 (V): HA 3.339 3.339 3.659 -0.320 RESID 80 (V): CA 67.555 67.555 65.933 1.622 RESID 80 (V): CB 31.461 31.461 31.701 -0.240 RESID 80 (V): H 8.242 8.242 8.166 0.076 RESID 81 (E): N 118.095 118.095 118.737 -0.642 RESID 81 (E): HA 3.942 3.942 3.927 0.015 RESID 81 (E): CA 59.657 59.657 59.448 0.209 RESID 81 (E): CB 29.806 29.806 28.961 0.845 RESID 81 (E): H 8.299 8.299 7.719 0.580 RESID 82 (Q): N 119.961 119.961 118.429 1.532 RESID 82 (Q): HA 4.113 4.113 4.021 0.092 RESID 82 (Q): CA 58.915 58.915 58.192 0.723 RESID 82 (Q): CB 28.118 28.118 28.291 -0.173 RESID 82 (Q): H 8.436 8.436 7.581 0.855 RESID 83 (L): N 119.917 119.917 119.644 0.273 RESID 83 (L): HA 4.073 4.073 3.875 0.198 RESID 83 (L): CA 57.370 57.370 57.576 -0.206 RESID 83 (L): CB 41.645 41.645 41.365 0.280 RESID 83 (L): H 8.135 8.135 8.248 -0.113 RESID 84 (K): N 121.078 121.078 117.997 3.081 RESID 84 (K): HA 3.950 3.950 3.972 -0.022 RESID 84 (K): CA 59.323 59.323 58.947 0.376 RESID 84 (K): CB 32.272 32.272 32.187 0.085 RESID 84 (K): H 8.375 8.375 7.688 0.687 RESID 85 (A): N 122.166 122.166 121.296 0.870 RESID 85 (A): HA 4.191 4.191 4.043 0.147 RESID 85 (A): CA 54.383 54.383 54.690 -0.307 RESID 85 (A): CB 18.148 18.148 18.586 -0.438 RESID 85 (A): H 7.838 7.838 7.516 0.322 RESID 86 (E): N 117.844 117.844 118.363 -0.519 RESID 86 (E): HA 4.115 4.115 4.143 -0.028 RESID 86 (E): CA 58.507 58.507 58.366 0.141 RESID 86 (E): CB 29.855 29.855 29.406 0.449 RESID 86 (E): H 8.052 8.052 7.921 0.131 RESID 87 (S): N 114.813 114.813 114.193 0.620 RESID 87 (S): HA 4.359 4.359 4.334 0.025 RESID 87 (S): CA 59.758 59.758 58.575 1.183 RESID 87 (S): CB 63.477 63.477 63.950 -0.473 RESID 87 (S): H 7.907 7.907 7.938 -0.031 RESID 88 (A): N 124.300 124.300 121.147 3.153 RESID 88 (A): HA 4.282 4.282 4.056 0.226 RESID 88 (A): CA 53.054 53.054 52.972 0.082 RESID 88 (A): CB 18.741 18.741 18.136 0.605 RESID 88 (A): H 7.816 7.816 7.073 0.743 RESID 89 (L): N 119.440 119.440 116.873 2.567 RESID 89 (L): HA 4.219 4.219 4.539 -0.320 RESID 89 (L): CA 55.647 55.647 54.487 1.160 RESID 89 (L): CB 42.164 42.164 40.614 1.550 RESID 89 (L): H 7.762 7.762 8.345 -0.583 N HA C CA CB H RESID 3 (G): 1.056 ----- ----- 0.350 ----- 0.650 RESID 4 (E): -1.157 0.214 ----- -1.320 0.246 -0.544 RESID 5 (E): 4.188 0.027 ----- -0.441 0.822 -0.484 RESID 6 (V): 1.223 -0.179 ----- 1.326 0.534 0.643 RESID 7 (K): -1.349 -0.049 ----- 0.039 0.340 0.337 RESID 8 (E): -0.619 0.123 ----- -0.236 0.384 -0.703 RESID 9 (K): 0.186 -0.038 ----- 0.787 0.272 0.776 RESID 10 (I): -0.946 -0.037 ----- 1.115 0.746 -0.013 RESID 11 (R): 1.373 -0.495 ----- 1.950 1.019 1.409 RESID 12 (R): -3.234 -0.169 ----- 0.564 0.022 -0.468 RESID 13 (Y): -1.529 -0.215 ----- 1.200 0.679 -0.200 RESID 14 (I): -1.794 -0.040 ----- 0.548 -0.053 0.937 RESID 15 (M): -0.973 -0.204 ----- 2.274 1.745 0.223 RESID 16 (E): -3.466 -0.174 ----- -0.519 0.367 0.332 RESID 17 (D): -1.662 0.111 ----- -1.492 1.999 0.261 RESID 18 (L): -3.707 0.462 ----- -0.867 -0.066 -0.282 RESID 19 (I): 4.495 0.025 ----- 1.959 -0.976 0.003 RESID 20 (G): 1.823 ----- ----- 0.039 ----- 0.464 RESID 21 (P): ----- -0.005 ----- 0.136 0.227 ----- RESID 22 (S): -0.746 -0.086 ----- 0.581 0.844 0.072 RESID 23 (A): -0.077 0.096 ----- 0.103 -0.082 0.500 RESID 24 (K): -4.884 0.024 ----- 0.443 2.905 -0.392 RESID 25 (E): -0.508 0.070 ----- -1.041 0.684 0.561 RESID 26 (D): -1.249 0.113 ----- -2.485 -0.148 -0.481 RESID 27 (E): 1.504 -0.277 ----- -0.618 0.330 0.110 RESID 28 (L): 1.088 0.444 ----- -1.303 0.875 0.349 RESID 29 (D): 4.299 0.166 ----- -0.387 -1.006 1.165 RESID 30 (D): 0.873 -0.158 ----- 0.813 -1.018 -0.113 RESID 31 (Q): -4.918 0.251 ----- -1.285 0.368 0.211 RESID 32 (T): 6.488 -0.062 ----- 1.495 1.253 0.013 RESID 33 (P): ----- 0.144 ----- -0.617 -2.291 ----- RESID 34 (L): -0.290 -0.224 ----- 0.480 1.456 -0.897 RESID 35 (L): -1.459 0.520 ----- -1.846 0.671 0.443 RESID 36 (E): 1.958 -0.040 ----- -0.072 -0.131 -0.553 RESID 37 (W): -3.314 0.159 ----- -0.601 0.157 0.446 RESID 38 (G): -0.777 ----- ----- -0.206 ----- -0.035 RESID 39 (I): 2.615 -0.262 ----- 0.872 -0.052 -0.549 RESID 40 (L): -3.128 0.437 ----- -1.740 0.009 -0.155 RESID 41 (N): 1.169 0.071 ----- -1.401 1.461 0.007 RESID 42 (S): -2.005 0.274 ----- -0.509 3.464 0.631 RESID 43 (M): -1.319 0.464 ----- -2.102 0.009 -0.139 RESID 44 (N): 1.952 -0.019 ----- -1.234 0.176 -0.050 RESID 45 (I): 1.221 0.079 ----- 0.311 0.123 0.547 RESID 46 (V): 1.333 -0.074 ----- 0.043 0.086 -0.698 RESID 47 (K): -0.718 -0.265 ----- 1.257 0.043 -0.526 RESID 48 (L): -0.497 -0.071 ----- -0.096 0.439 0.367 RESID 49 (M): -0.313 -0.190 ----- 0.346 0.732 0.926 RESID 50 (V): 4.975 -0.294 ----- 1.911 0.022 0.755 RESID 51 (Y): -0.557 0.075 ----- -0.713 -0.242 0.033 RESID 52 (I): 0.660 -0.415 ----- 0.659 1.020 0.261 RESID 53 (R): 0.716 -0.108 ----- -0.493 0.326 0.258 RESID 54 (D): 2.127 -0.145 ----- 0.301 -0.891 1.118 RESID 55 (E): -1.322 0.209 ----- -1.707 -0.364 0.643 RESID 56 (M): -1.237 0.059 ----- 1.214 0.642 -0.168 RESID 57 (G): 1.876 ----- ----- 1.347 ----- -0.393 RESID 58 (V): -1.752 -0.147 ----- 0.468 0.800 -0.630 RESID 59 (S): -1.394 -0.138 ----- -0.971 -1.110 0.449 RESID 60 (I): 3.986 -0.287 ----- -0.610 1.746 0.118 RESID 61 (P): ----- -0.220 ----- 0.244 -0.122 ----- RESID 62 (S): ----- -0.184 ----- 0.600 -0.416 ----- RESID 63 (T): -5.085 -0.089 ----- -0.997 0.606 -0.639 RESID 64 (H): 4.800 -0.362 ----- 0.698 -0.585 0.555 RESID 65 (I): -3.683 -0.107 ----- 0.248 0.051 -0.052 RESID 66 (T): -7.367 0.027 ----- -0.793 -1.469 -0.054 RESID 67 (G): -3.244 ----- ----- 0.397 ----- 0.047 RESID 68 (K): 0.351 -0.209 ----- 0.250 0.199 0.551 RESID 69 (Y): 0.438 -0.342 ----- 1.870 -0.596 -0.638 RESID 70 (F): -5.129 0.008 ----- -1.562 1.044 -0.268 RESID 71 (K): -4.899 -0.154 ----- -0.011 0.347 -0.915 RESID 72 (D): -1.995 -0.274 ----- 0.214 -1.629 -0.075 RESID 73 (L): 1.025 -0.216 ----- 1.296 0.106 1.843 RESID 74 (N): 1.359 -0.047 ----- -0.031 -0.508 -0.000 RESID 75 (A): 2.186 0.067 ----- 0.418 0.093 0.475 RESID 76 (I): 1.793 -0.120 ----- 0.616 1.051 0.711 RESID 77 (S): -1.270 -0.328 ----- 1.567 0.399 0.031 RESID 78 (R): 0.917 -0.201 ----- 1.559 0.037 0.633 RESID 79 (T): 1.153 0.715 ----- 1.624 -1.070 0.723 RESID 80 (V): 0.196 -0.320 ----- 1.622 -0.240 0.076 RESID 81 (E): -0.642 0.015 ----- 0.209 0.845 0.580 RESID 82 (Q): 1.532 0.092 ----- 0.723 -0.173 0.855 RESID 83 (L): 0.273 0.198 ----- -0.206 0.280 -0.113 RESID 84 (K): 3.081 -0.022 ----- 0.376 0.085 0.687 RESID 85 (A): 0.870 0.147 ----- -0.307 -0.438 0.322 RESID 86 (E): -0.519 -0.028 ----- 0.141 0.449 0.131 RESID 87 (S): 0.620 0.025 ----- 1.183 -0.473 -0.031 RESID 88 (A): 3.153 0.226 ----- 0.082 0.605 0.743 RESID 89 (L): 2.567 -0.320 ----- 1.160 1.550 -0.583 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 83 Average Difference: 0.087 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 93 Average Difference: 0.019 +/- 0.233 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: 1.035 ppm Count: 88 Average Difference: -0.123 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 83 Average Difference: -0.249 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 83 Average Difference: -0.158 +/- 0.542 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.654 0.049 RESID 2 (D): CA 54.038 54.038 54.309 -0.271 RESID 2 (D): CB 41.540 41.540 41.427 0.113 RESID 3 (G): N 109.391 109.391 108.263 1.128 RESID 3 (G): CA 46.637 46.637 46.315 0.322 RESID 3 (G): H 8.713 8.713 8.686 0.027 RESID 4 (E): N 120.625 120.625 121.391 -0.766 RESID 4 (E): HA 4.200 4.200 4.360 -0.160 RESID 4 (E): CA 58.109 58.109 57.595 0.514 RESID 4 (E): CB 29.787 29.787 30.213 -0.426 RESID 4 (E): H 8.276 8.276 7.996 0.280 RESID 5 (E): N 121.687 121.687 120.544 1.143 RESID 5 (E): HA 4.174 4.174 4.083 0.091 RESID 5 (E): CA 58.620 58.620 59.170 -0.550 RESID 5 (E): CB 29.819 29.819 29.698 0.121 RESID 5 (E): H 8.253 8.253 8.235 0.018 RESID 6 (V): N 120.224 120.224 117.447 2.777 RESID 6 (V): HA 3.592 3.592 3.797 -0.205 RESID 6 (V): CA 66.608 66.608 64.558 2.050 RESID 6 (V): CB 32.019 32.019 31.549 0.470 RESID 6 (V): H 8.141 8.141 8.129 0.012 RESID 7 (K): N 118.695 118.695 119.683 -0.988 RESID 7 (K): HA 3.773 3.773 3.874 -0.101 RESID 7 (K): CA 60.822 60.822 60.142 0.680 RESID 7 (K): CB 32.270 32.270 32.128 0.142 RESID 7 (K): H 8.094 8.094 7.438 0.656 RESID 8 (E): N 117.160 117.160 117.392 -0.232 RESID 8 (E): HA 4.173 4.173 4.107 0.066 RESID 8 (E): CA 58.823 58.823 58.939 -0.116 RESID 8 (E): CB 29.145 29.145 29.000 0.145 RESID 8 (E): H 7.872 7.872 8.035 -0.163 RESID 9 (K): N 119.680 119.680 120.023 -0.343 RESID 9 (K): HA 4.073 4.073 4.150 -0.077 RESID 9 (K): CA 59.881 59.881 59.018 0.863 RESID 9 (K): CB 32.425 32.425 32.187 0.238 RESID 9 (K): H 8.099 8.099 7.326 0.773 RESID 10 (I): N 119.485 119.485 120.397 -0.912 RESID 10 (I): HA 3.707 3.707 3.758 -0.051 RESID 10 (I): CA 65.313 65.313 63.806 1.507 RESID 10 (I): CB 37.492 37.492 36.624 0.868 RESID 10 (I): H 8.206 8.206 8.097 0.109 RESID 11 (R): N 121.174 121.174 119.579 1.595 RESID 11 (R): HA 3.607 3.607 3.969 -0.362 RESID 11 (R): CA 60.538 60.538 58.773 1.765 RESID 11 (R): CB 30.469 30.469 29.342 1.127 RESID 11 (R): H 8.842 8.842 7.468 1.374 RESID 12 (R): N 116.572 116.572 119.006 -2.434 RESID 12 (R): HA 3.939 3.939 4.075 -0.136 RESID 12 (R): CA 59.128 59.128 58.918 0.210 RESID 12 (R): CB 29.488 29.488 29.587 -0.099 RESID 12 (R): H 8.120 8.120 8.146 -0.026 RESID 13 (Y): N 120.022 120.022 121.009 -0.987 RESID 13 (Y): HA 4.045 4.045 4.139 -0.094 RESID 13 (Y): CA 61.862 61.862 61.023 0.839 RESID 13 (Y): CB 38.450 38.450 37.941 0.509 RESID 13 (Y): H 7.742 7.742 7.930 -0.188 RESID 14 (I): N 117.773 117.773 119.664 -1.891 RESID 14 (I): HA 3.231 3.231 3.245 -0.014 RESID 14 (I): CA 65.782 65.782 65.573 0.209 RESID 14 (I): CB 37.783 37.783 37.746 0.037 RESID 14 (I): H 8.460 8.460 7.929 0.531 RESID 15 (M): N 116.188 116.188 117.567 -1.379 RESID 15 (M): HA 3.937 3.937 4.093 -0.156 RESID 15 (M): CA 59.310 59.310 57.837 1.473 RESID 15 (M): CB 32.886 32.886 31.191 1.696 RESID 15 (M): H 8.256 8.256 8.193 0.063 RESID 16 (E): N 116.424 116.424 118.207 -1.783 RESID 16 (E): HA 3.978 3.978 4.354 -0.376 RESID 16 (E): CA 58.739 58.739 58.276 0.463 RESID 16 (E): CB 30.097 30.097 29.377 0.720 RESID 16 (E): H 8.618 8.618 8.025 0.593 RESID 17 (D): N 116.993 116.993 119.140 -2.147 RESID 17 (D): HA 4.591 4.591 4.529 0.062 RESID 17 (D): CA 55.448 55.448 56.239 -0.791 RESID 17 (D): CB 42.633 42.633 41.162 1.471 RESID 17 (D): H 8.109 8.109 7.891 0.218 RESID 18 (L): N 115.680 115.680 120.344 -4.664 RESID 18 (L): HA 4.484 4.484 4.032 0.452 RESID 18 (L): CA 56.053 56.053 57.374 -1.321 RESID 18 (L): CB 41.055 41.055 42.048 -0.993 RESID 18 (L): H 7.148 7.148 7.515 -0.367 RESID 19 (I): N 120.752 120.752 116.303 4.449 RESID 19 (I): HA 3.968 3.968 3.967 0.001 RESID 19 (I): CA 63.773 63.773 61.908 1.865 RESID 19 (I): CB 37.956 37.956 38.979 -1.023 RESID 19 (I): H 8.019 8.019 8.055 -0.036 RESID 20 (G): N 108.656 108.656 106.319 2.337 RESID 20 (G): CA 44.549 44.549 44.569 -0.020 RESID 20 (G): H 8.119 8.119 7.701 0.418 RESID 21 (P): HA 4.379 4.379 4.509 -0.130 RESID 21 (P): CA 64.363 64.363 63.522 0.841 RESID 21 (P): CB 31.995 31.995 31.894 0.101 RESID 22 (S): N 114.216 114.216 116.018 -1.802 RESID 22 (S): HA 4.391 4.391 4.497 -0.106 RESID 22 (S): CA 58.868 58.868 57.919 0.949 RESID 22 (S): CB 63.563 63.563 63.014 0.549 RESID 22 (S): H 8.277 8.277 8.016 0.261 RESID 23 (A): N 125.173 125.173 124.338 0.835 RESID 23 (A): HA 4.247 4.247 4.117 0.130 RESID 23 (A): CA 52.769 52.769 52.691 0.079 RESID 23 (A): CB 19.303 19.303 19.137 0.166 RESID 23 (A): H 8.041 8.041 7.223 0.818 RESID 24 (K): N 120.879 120.879 126.735 -5.856 RESID 24 (K): HA 4.342 4.342 4.584 -0.242 RESID 24 (K): CA 55.878 55.878 55.391 0.487 RESID 24 (K): CB 33.158 33.158 32.980 0.178 RESID 24 (K): H 8.308 8.308 7.933 0.375 RESID 25 (E): N 121.217 121.217 126.871 -5.654 RESID 25 (E): HA 4.104 4.104 3.892 0.212 RESID 25 (E): CA 57.857 57.857 59.236 -1.379 RESID 25 (E): CB 29.752 29.752 29.026 0.726 RESID 25 (E): H 8.569 8.569 9.205 -0.636 RESID 26 (D): N 117.118 117.118 119.511 -2.393 RESID 26 (D): HA 4.566 4.566 4.447 0.119 RESID 26 (D): CA 54.021 54.021 56.720 -2.699 RESID 26 (D): CB 40.687 40.687 40.253 0.434 RESID 26 (D): H 8.133 8.133 8.610 -0.477 RESID 27 (E): N 118.961 118.961 115.505 3.456 RESID 27 (E): HA 4.235 4.235 4.348 -0.113 RESID 27 (E): CA 56.646 56.646 56.781 -0.135 RESID 27 (E): CB 30.661 30.661 30.480 0.181 RESID 27 (E): H 7.854 7.854 7.846 0.008 RESID 28 (L): N 121.737 121.737 122.275 -0.538 RESID 28 (L): HA 4.558 4.558 4.159 0.399 RESID 28 (L): CA 54.446 54.446 55.247 -0.801 RESID 28 (L): CB 43.272 43.272 41.107 2.165 RESID 28 (L): H 7.668 7.668 7.230 0.438 RESID 29 (D): N 126.728 126.728 124.246 2.482 RESID 29 (D): HA 4.813 4.813 4.737 0.076 RESID 29 (D): CA 52.808 52.808 53.381 -0.573 RESID 29 (D): CB 43.104 43.104 43.937 -0.833 RESID 29 (D): H 8.945 8.945 7.802 1.143 RESID 30 (D): N 120.298 120.298 121.305 -1.007 RESID 30 (D): HA 4.244 4.244 4.324 -0.080 RESID 30 (D): CA 57.353 57.353 56.793 0.560 RESID 30 (D): CB 40.143 40.143 41.251 -1.108 RESID 30 (D): H 8.493 8.493 8.621 -0.128 RESID 31 (Q): N 111.146 111.146 117.129 -5.983 RESID 31 (Q): HA 4.580 4.580 4.661 -0.081 RESID 31 (Q): CA 54.449 54.449 55.275 -0.826 RESID 31 (Q): CB 30.030 30.030 29.702 0.328 RESID 31 (Q): H 8.231 8.231 7.811 0.420 RESID 32 (T): N 123.365 123.365 119.040 4.325 RESID 32 (T): HA 3.851 3.851 4.148 -0.297 RESID 32 (T): CA 62.779 62.779 61.863 0.916 RESID 32 (T): CB 69.835 69.835 68.998 0.837 RESID 32 (T): H 7.657 7.657 6.996 0.661 RESID 33 (P): HA 4.827 4.827 4.793 0.034 RESID 33 (P): CA 61.776 61.776 62.883 -1.107 RESID 33 (P): CB 29.884 29.884 32.032 -2.148 RESID 34 (L): N 126.593 126.593 127.158 -0.565 RESID 34 (L): HA 3.820 3.820 3.930 -0.110 RESID 34 (L): CA 57.775 57.775 58.176 -0.401 RESID 34 (L): CB 42.523 42.523 41.632 0.891 RESID 34 (L): H 7.977 7.977 8.784 -0.807 RESID 35 (L): N 117.797 117.797 118.203 -0.406 RESID 35 (L): HA 4.514 4.514 4.076 0.438 RESID 35 (L): CA 56.542 56.542 57.672 -1.130 RESID 35 (L): CB 41.282 41.282 40.844 0.438 RESID 35 (L): H 8.186 8.186 7.583 0.603 RESID 36 (E): N 121.387 121.387 117.243 4.144 RESID 36 (E): HA 4.108 4.108 4.178 -0.070 RESID 36 (E): CA 59.084 59.084 58.693 0.391 RESID 36 (E): CB 29.515 29.515 29.180 0.335 RESID 36 (E): H 7.856 7.856 8.385 -0.529 RESID 37 (W): N 115.386 115.386 118.223 -2.837 RESID 37 (W): HA 4.935 4.935 4.763 0.172 RESID 37 (W): CA 56.067 56.067 57.537 -1.470 RESID 37 (W): CB 29.021 29.021 29.351 -0.330 RESID 37 (W): H 8.167 8.167 7.827 0.340 RESID 38 (G): N 106.787 106.787 108.011 -1.224 RESID 38 (G): CA 46.211 46.211 46.144 0.067 RESID 38 (G): H 7.699 7.699 7.493 0.206 RESID 39 (I): N 120.588 120.588 118.144 2.444 RESID 39 (I): HA 3.754 3.754 3.912 -0.158 RESID 39 (I): CA 63.883 63.883 63.225 0.658 RESID 39 (I): CB 38.526 38.526 38.583 -0.057 RESID 39 (I): H 7.681 7.681 8.165 -0.484 RESID 40 (L): N 115.099 115.099 119.765 -4.666 RESID 40 (L): HA 4.917 4.917 4.444 0.473 RESID 40 (L): CA 52.268 52.268 53.739 -1.472 RESID 40 (L): CB 43.163 43.163 42.897 0.266 RESID 40 (L): H 7.307 7.307 7.306 0.001 RESID 41 (N): N 117.194 117.194 120.360 -3.166 RESID 41 (N): HA 4.586 4.586 4.940 -0.354 RESID 41 (N): CA 51.909 51.909 52.398 -0.489 RESID 41 (N): CB 39.768 39.768 42.198 -2.430 RESID 41 (N): H 8.416 8.416 8.685 -0.269 RESID 42 (S): N 113.273 113.273 115.691 -2.418 RESID 42 (S): HA 4.101 4.101 4.133 -0.032 RESID 42 (S): CA 61.028 61.028 61.348 -0.320 RESID 42 (S): CB 65.688 65.688 62.887 2.801 RESID 42 (S): H 9.113 9.113 8.693 0.420 RESID 43 (M): N 118.824 118.824 117.592 1.232 RESID 43 (M): HA 4.439 4.439 4.308 0.131 RESID 43 (M): CA 57.210 57.210 58.101 -0.891 RESID 43 (M): CB 32.468 32.468 31.890 0.578 RESID 43 (M): H 8.265 8.265 8.246 0.019 RESID 44 (N): N 117.935 117.935 116.014 1.921 RESID 44 (N): HA 4.676 4.676 4.757 -0.081 RESID 44 (N): CA 53.901 53.901 52.798 1.103 RESID 44 (N): CB 38.401 38.401 39.052 -0.651 RESID 44 (N): H 8.305 8.305 7.832 0.473 RESID 45 (I): N 122.219 122.219 121.156 1.063 RESID 45 (I): HA 3.771 3.771 3.895 -0.124 RESID 45 (I): CA 64.794 64.794 63.780 1.014 RESID 45 (I): CB 37.720 37.720 37.997 -0.277 RESID 45 (I): H 8.413 8.413 7.664 0.749 RESID 46 (V): N 120.187 120.187 118.875 1.312 RESID 46 (V): HA 3.701 3.701 3.649 0.052 RESID 46 (V): CA 66.237 66.237 65.766 0.471 RESID 46 (V): CB 31.282 31.282 30.823 0.459 RESID 46 (V): H 7.375 7.375 7.671 -0.296 RESID 47 (K): N 118.554 118.554 118.956 -0.402 RESID 47 (K): HA 4.010 4.010 4.236 -0.226 RESID 47 (K): CA 59.961 59.961 59.324 0.637 RESID 47 (K): CB 32.080 32.080 31.787 0.293 RESID 47 (K): H 7.202 7.202 8.290 -1.088 RESID 48 (L): N 119.974 119.974 120.109 -0.135 RESID 48 (L): HA 4.258 4.258 4.352 -0.094 RESID 48 (L): CA 57.647 57.647 57.645 0.002 RESID 48 (L): CB 41.635 41.635 41.286 0.348 RESID 48 (L): H 7.819 7.819 7.654 0.165 RESID 49 (M): N 118.141 118.141 118.287 -0.146 RESID 49 (M): HA 3.921 3.921 4.126 -0.205 RESID 49 (M): CA 60.269 60.269 59.840 0.429 RESID 49 (M): CB 33.073 33.073 32.400 0.673 RESID 49 (M): H 8.568 8.568 7.516 1.052 RESID 50 (V): N 122.433 122.433 118.307 4.126 RESID 50 (V): HA 3.498 3.498 3.783 -0.285 RESID 50 (V): CA 67.110 67.110 64.835 2.275 RESID 50 (V): CB 31.566 31.566 31.820 -0.254 RESID 50 (V): H 8.241 8.241 7.803 0.438 RESID 51 (Y): N 121.373 121.373 121.833 -0.460 RESID 51 (Y): HA 4.104 4.104 3.997 0.107 RESID 51 (Y): CA 61.850 61.850 62.274 -0.424 RESID 51 (Y): CB 38.107 38.107 38.351 -0.244 RESID 51 (Y): H 7.752 7.752 7.684 0.068 RESID 52 (I): N 118.393 118.393 118.258 0.135 RESID 52 (I): HA 3.290 3.290 3.510 -0.220 RESID 52 (I): CA 65.470 65.470 64.894 0.576 RESID 52 (I): CB 38.549 38.549 37.651 0.898 RESID 52 (I): H 8.402 8.402 8.308 0.094 RESID 53 (R): N 121.409 121.409 119.731 1.678 RESID 53 (R): HA 3.921 3.921 4.055 -0.134 RESID 53 (R): CA 59.481 59.481 58.771 0.710 RESID 53 (R): CB 30.291 30.291 29.631 0.660 RESID 53 (R): H 7.845 7.845 7.734 0.111 RESID 54 (D): N 120.002 120.002 116.641 3.361 RESID 54 (D): HA 4.319 4.319 4.501 -0.182 RESID 54 (D): CA 57.041 57.041 56.063 0.978 RESID 54 (D): CB 40.044 40.044 41.263 -1.219 RESID 54 (D): H 8.754 8.754 7.603 1.151 RESID 55 (E): N 117.526 117.526 119.817 -2.291 RESID 55 (E): HA 4.238 4.238 4.145 0.093 RESID 55 (E): CA 56.850 56.850 57.582 -0.732 RESID 55 (E): CB 29.347 29.347 29.873 -0.527 RESID 55 (E): H 8.689 8.689 7.842 0.847 RESID 56 (M): N 113.939 113.939 117.886 -3.947 RESID 56 (M): HA 4.563 4.563 4.588 -0.025 RESID 56 (M): CA 55.501 55.501 55.054 0.447 RESID 56 (M): CB 34.083 34.083 34.297 -0.214 RESID 56 (M): H 7.483 7.483 7.726 -0.243 RESID 57 (G): N 107.886 107.886 109.042 -1.156 RESID 57 (G): CA 46.518 46.518 45.643 0.875 RESID 57 (G): H 7.285 7.285 8.255 -0.970 RESID 58 (V): N 116.975 116.975 118.152 -1.177 RESID 58 (V): HA 4.298 4.298 4.420 -0.122 RESID 58 (V): CA 60.349 60.349 59.916 0.433 RESID 58 (V): CB 34.850 34.850 33.901 0.949 RESID 58 (V): H 6.970 6.970 7.414 -0.444 RESID 59 (S): N 122.225 122.225 121.874 0.351 RESID 59 (S): HA 4.452 4.452 4.439 0.013 RESID 59 (S): CA 56.717 56.717 57.821 -1.104 RESID 59 (S): CB 63.079 63.079 63.956 -0.877 RESID 59 (S): H 8.617 8.617 8.352 0.265 RESID 60 (I): N 128.255 128.255 127.739 0.516 RESID 60 (I): HA 4.014 4.014 4.549 -0.535 RESID 60 (I): CA 58.240 58.240 57.343 0.897 RESID 60 (I): CB 38.181 38.181 36.694 1.487 RESID 60 (I): H 8.283 8.283 8.549 -0.266 RESID 61 (P): HA 4.497 4.497 4.656 -0.159 RESID 61 (P): CA 62.319 62.319 62.225 0.094 RESID 61 (P): CB 32.455 32.455 32.633 -0.178 RESID 62 (S): HA 4.050 4.050 4.277 -0.227 RESID 62 (S): CA 61.431 61.431 61.680 -0.249 RESID 62 (S): CB 62.568 62.568 62.607 -0.039 RESID 63 (T): N 109.974 109.974 115.053 -5.079 RESID 63 (T): HA 4.080 4.080 4.280 -0.200 RESID 63 (T): CA 62.886 62.886 63.604 -0.718 RESID 63 (T): CB 69.356 69.356 68.532 0.824 RESID 63 (T): H 7.299 7.299 8.268 -0.969 RESID 64 (H): N 121.991 121.991 118.544 3.447 RESID 64 (H): HA 4.485 4.485 4.735 -0.250 RESID 64 (H): CA 56.238 56.238 53.284 2.954 RESID 64 (H): CB 29.810 29.810 30.557 -0.747 RESID 64 (H): H 8.133 8.133 7.755 0.378 RESID 65 (I): N 118.210 118.210 123.100 -4.890 RESID 65 (I): HA 4.166 4.166 4.342 -0.176 RESID 65 (I): CA 60.571 60.571 59.880 0.691 RESID 65 (I): CB 35.627 35.627 35.393 0.234 RESID 65 (I): H 7.200 7.200 7.367 -0.167 RESID 66 (T): N 114.063 114.063 121.274 -7.211 RESID 66 (T): HA 4.587 4.587 4.547 0.040 RESID 66 (T): CA 59.881 59.881 60.779 -0.898 RESID 66 (T): CB 70.649 70.649 72.019 -1.370 RESID 66 (T): H 7.873 7.873 7.884 -0.011 RESID 67 (G): N 109.409 109.409 112.836 -3.427 RESID 67 (G): CA 47.200 47.200 46.570 0.630 RESID 67 (G): H 8.698 8.698 8.747 -0.049 RESID 68 (K): N 118.675 118.675 120.381 -1.706 RESID 68 (K): HA 3.848 3.848 4.055 -0.207 RESID 68 (K): CA 58.537 58.537 58.964 -0.427 RESID 68 (K): CB 32.307 32.307 32.446 -0.139 RESID 68 (K): H 7.962 7.962 7.533 0.429 RESID 69 (Y): N 115.372 115.372 113.936 1.436 RESID 69 (Y): HA 4.212 4.212 4.423 -0.211 RESID 69 (Y): CA 59.126 59.126 57.397 1.729 RESID 69 (Y): CB 38.559 38.559 39.148 -0.589 RESID 69 (Y): H 6.844 6.844 7.625 -0.781 RESID 70 (F): N 112.395 112.395 114.758 -2.363 RESID 70 (F): HA 4.624 4.624 4.571 0.053 RESID 70 (F): CA 56.990 56.990 58.476 -1.486 RESID 70 (F): CB 40.268 40.268 38.126 2.142 RESID 70 (F): H 7.369 7.369 7.844 -0.475 RESID 71 (K): N 113.617 113.617 119.158 -5.541 RESID 71 (K): HA 3.873 3.873 4.076 -0.203 RESID 71 (K): CA 59.617 59.617 59.812 -0.195 RESID 71 (K): CB 33.055 33.055 32.967 0.088 RESID 71 (K): H 6.933 6.933 8.020 -1.087 RESID 72 (D): N 110.487 110.487 112.173 -1.686 RESID 72 (D): HA 4.439 4.439 4.609 -0.170 RESID 72 (D): CA 52.451 52.451 52.888 -0.437 RESID 72 (D): CB 42.251 42.251 42.270 -0.019 RESID 72 (D): H 7.360 7.360 7.551 -0.191 RESID 73 (L): N 120.275 120.275 119.576 0.699 RESID 73 (L): HA 3.912 3.912 4.027 -0.115 RESID 73 (L): CA 58.090 58.090 58.488 -0.398 RESID 73 (L): CB 42.519 42.519 42.463 0.056 RESID 73 (L): H 9.970 9.970 8.213 1.757 RESID 74 (N): N 119.475 119.475 117.222 2.253 RESID 74 (N): HA 4.402 4.402 4.427 -0.025 RESID 74 (N): CA 56.228 56.228 56.395 -0.167 RESID 74 (N): CB 37.531 37.531 38.314 -0.783 RESID 74 (N): H 7.879 7.879 8.253 -0.374 RESID 75 (A): N 125.108 125.108 123.630 1.478 RESID 75 (A): HA 4.096 4.096 4.038 0.058 RESID 75 (A): CA 55.365 55.365 55.014 0.351 RESID 75 (A): CB 18.549 18.549 18.650 -0.101 RESID 75 (A): H 8.940 8.940 7.462 1.478 RESID 76 (I): N 119.521 119.521 118.169 1.352 RESID 76 (I): HA 3.605 3.605 3.664 -0.059 RESID 76 (I): CA 65.196 65.196 64.803 0.393 RESID 76 (I): CB 38.953 38.953 37.698 1.255 RESID 76 (I): H 8.373 8.373 8.040 0.333 RESID 77 (S): N 114.069 114.069 116.628 -2.559 RESID 77 (S): HA 3.876 3.876 4.154 -0.278 RESID 77 (S): CA 62.645 62.645 61.987 0.658 RESID 77 (S): CB 62.871 62.871 62.823 0.048 RESID 77 (S): H 8.229 8.229 8.451 -0.222 RESID 78 (R): N 121.691 121.691 121.952 -0.261 RESID 78 (R): HA 4.127 4.127 4.116 0.011 RESID 78 (R): CA 59.317 59.317 58.599 0.718 RESID 78 (R): CB 29.779 29.779 29.574 0.205 RESID 78 (R): H 8.066 8.066 7.896 0.170 RESID 79 (T): N 119.001 119.001 116.939 2.062 RESID 79 (T): HA 4.522 4.522 4.169 0.353 RESID 79 (T): CA 68.228 68.228 66.526 1.702 RESID 79 (T): CB 67.245 67.245 68.361 -1.116 RESID 79 (T): H 8.358 8.358 7.901 0.457 RESID 80 (V): N 120.664 120.664 121.223 -0.559 RESID 80 (V): HA 3.339 3.339 3.680 -0.341 RESID 80 (V): CA 67.555 67.555 65.568 1.987 RESID 80 (V): CB 31.461 31.461 31.741 -0.280 RESID 80 (V): H 8.242 8.242 8.073 0.169 RESID 81 (E): N 118.095 118.095 119.139 -1.044 RESID 81 (E): HA 3.942 3.942 3.961 -0.019 RESID 81 (E): CA 59.657 59.657 58.964 0.693 RESID 81 (E): CB 29.806 29.806 29.090 0.716 RESID 81 (E): H 8.299 8.299 8.094 0.205 RESID 82 (Q): N 119.961 119.961 119.076 0.885 RESID 82 (Q): HA 4.113 4.113 4.074 0.039 RESID 82 (Q): CA 58.915 58.915 58.568 0.347 RESID 82 (Q): CB 28.118 28.118 28.257 -0.139 RESID 82 (Q): H 8.436 8.436 7.459 0.977 RESID 83 (L): N 119.917 119.917 120.851 -0.934 RESID 83 (L): HA 4.073 4.073 3.988 0.085 RESID 83 (L): CA 57.370 57.370 57.565 -0.195 RESID 83 (L): CB 41.645 41.645 41.730 -0.084 RESID 83 (L): H 8.135 8.135 8.379 -0.244 RESID 84 (K): N 121.078 121.078 116.724 4.354 RESID 84 (K): HA 3.950 3.950 4.010 -0.060 RESID 84 (K): CA 59.323 59.323 58.893 0.430 RESID 84 (K): CB 32.272 32.272 32.159 0.113 RESID 84 (K): H 8.375 8.375 7.660 0.715 RESID 85 (A): N 122.166 122.166 120.983 1.183 RESID 85 (A): HA 4.191 4.191 4.370 -0.179 RESID 85 (A): CA 54.383 54.383 54.065 0.319 RESID 85 (A): CB 18.148 18.148 18.846 -0.698 RESID 85 (A): H 7.838 7.838 7.302 0.536 RESID 86 (E): N 117.844 117.844 117.722 0.122 RESID 86 (E): HA 4.115 4.115 4.164 -0.049 RESID 86 (E): CA 58.507 58.507 58.269 0.238 RESID 86 (E): CB 29.855 29.855 29.805 0.050 RESID 86 (E): H 8.052 8.052 8.214 -0.162 RESID 87 (S): N 114.813 114.813 113.930 0.883 RESID 87 (S): HA 4.359 4.359 4.435 -0.076 RESID 87 (S): CA 59.758 59.758 59.132 0.626 RESID 87 (S): CB 63.477 63.477 63.980 -0.503 RESID 87 (S): H 7.907 7.907 8.065 -0.158 RESID 88 (A): N 124.300 124.300 122.394 1.906 RESID 88 (A): HA 4.282 4.282 4.635 -0.353 RESID 88 (A): CA 53.054 53.054 51.459 1.595 RESID 88 (A): CB 18.741 18.741 20.312 -1.571 RESID 88 (A): H 7.816 7.816 7.030 0.786 RESID 89 (L): N 119.440 119.440 114.100 5.340 RESID 89 (L): HA 4.219 4.219 4.515 -0.296 RESID 89 (L): CA 55.647 55.647 55.187 0.460 RESID 89 (L): CB 42.164 42.164 41.171 0.993 RESID 89 (L): H 7.762 7.762 8.109 -0.347 N HA C CA CB H RESID 3 (G): 1.128 ----- ----- 0.322 ----- 0.027 RESID 4 (E): -0.766 -0.160 ----- 0.514 -0.426 0.280 RESID 5 (E): 1.143 0.091 ----- -0.550 0.121 0.018 RESID 6 (V): 2.777 -0.205 ----- 2.050 0.470 0.012 RESID 7 (K): -0.988 -0.101 ----- 0.680 0.142 0.656 RESID 8 (E): -0.232 0.066 ----- -0.116 0.145 -0.163 RESID 9 (K): -0.343 -0.077 ----- 0.863 0.238 0.773 RESID 10 (I): -0.912 -0.051 ----- 1.507 0.868 0.109 RESID 11 (R): 1.595 -0.362 ----- 1.765 1.127 1.374 RESID 12 (R): -2.434 -0.136 ----- 0.210 -0.099 -0.026 RESID 13 (Y): -0.987 -0.094 ----- 0.839 0.509 -0.188 RESID 14 (I): -1.891 -0.014 ----- 0.209 0.037 0.531 RESID 15 (M): -1.379 -0.156 ----- 1.473 1.696 0.063 RESID 16 (E): -1.783 -0.376 ----- 0.463 0.720 0.593 RESID 17 (D): -2.147 0.062 ----- -0.791 1.471 0.218 RESID 18 (L): -4.664 0.452 ----- -1.321 -0.993 -0.367 RESID 19 (I): 4.449 0.001 ----- 1.865 -1.023 -0.036 RESID 20 (G): 2.337 ----- ----- -0.020 ----- 0.418 RESID 21 (P): ----- -0.130 ----- 0.841 0.101 ----- RESID 22 (S): -1.802 -0.106 ----- 0.949 0.549 0.261 RESID 23 (A): 0.835 0.130 ----- 0.079 0.166 0.818 RESID 24 (K): -5.856 -0.242 ----- 0.487 0.178 0.375 RESID 25 (E): -5.654 0.212 ----- -1.379 0.726 -0.636 RESID 26 (D): -2.393 0.119 ----- -2.699 0.434 -0.477 RESID 27 (E): 3.456 -0.113 ----- -0.135 0.181 0.008 RESID 28 (L): -0.538 0.399 ----- -0.801 2.165 0.438 RESID 29 (D): 2.482 0.076 ----- -0.573 -0.833 1.143 RESID 30 (D): -1.007 -0.080 ----- 0.560 -1.108 -0.128 RESID 31 (Q): -5.983 -0.081 ----- -0.826 0.328 0.420 RESID 32 (T): 4.325 -0.297 ----- 0.916 0.837 0.661 RESID 33 (P): ----- 0.034 ----- -1.107 -2.148 ----- RESID 34 (L): -0.565 -0.110 ----- -0.401 0.891 -0.807 RESID 35 (L): -0.406 0.438 ----- -1.130 0.438 0.603 RESID 36 (E): 4.144 -0.070 ----- 0.391 0.335 -0.529 RESID 37 (W): -2.837 0.172 ----- -1.470 -0.330 0.340 RESID 38 (G): -1.224 ----- ----- 0.067 ----- 0.206 RESID 39 (I): 2.444 -0.158 ----- 0.658 -0.057 -0.484 RESID 40 (L): -4.666 0.473 ----- -1.472 0.266 0.001 RESID 41 (N): -3.166 -0.354 ----- -0.489 -2.430 -0.269 RESID 42 (S): -2.418 -0.032 ----- -0.320 2.801 0.420 RESID 43 (M): 1.232 0.131 ----- -0.891 0.578 0.019 RESID 44 (N): 1.921 -0.081 ----- 1.103 -0.651 0.473 RESID 45 (I): 1.063 -0.124 ----- 1.014 -0.277 0.749 RESID 46 (V): 1.312 0.052 ----- 0.471 0.459 -0.296 RESID 47 (K): -0.402 -0.226 ----- 0.637 0.293 -1.088 RESID 48 (L): -0.135 -0.094 ----- 0.002 0.348 0.165 RESID 49 (M): -0.146 -0.205 ----- 0.429 0.673 1.052 RESID 50 (V): 4.126 -0.285 ----- 2.275 -0.254 0.438 RESID 51 (Y): -0.460 0.107 ----- -0.424 -0.244 0.068 RESID 52 (I): 0.135 -0.220 ----- 0.576 0.898 0.094 RESID 53 (R): 1.678 -0.134 ----- 0.710 0.660 0.111 RESID 54 (D): 3.361 -0.182 ----- 0.978 -1.219 1.151 RESID 55 (E): -2.291 0.093 ----- -0.732 -0.527 0.847 RESID 56 (M): -3.947 -0.025 ----- 0.447 -0.214 -0.243 RESID 57 (G): -1.156 ----- ----- 0.875 ----- -0.970 RESID 58 (V): -1.177 -0.122 ----- 0.433 0.949 -0.444 RESID 59 (S): 0.351 0.013 ----- -1.104 -0.877 0.265 RESID 60 (I): 0.516 -0.535 ----- 0.897 1.487 -0.266 RESID 61 (P): ----- -0.159 ----- 0.094 -0.178 ----- RESID 62 (S): ----- -0.227 ----- -0.249 -0.039 ----- RESID 63 (T): -5.079 -0.200 ----- -0.718 0.824 -0.969 RESID 64 (H): 3.447 -0.250 ----- 2.954 -0.747 0.378 RESID 65 (I): -4.890 -0.176 ----- 0.691 0.234 -0.167 RESID 66 (T): -7.211 0.040 ----- -0.898 -1.370 -0.011 RESID 67 (G): -3.427 ----- ----- 0.630 ----- -0.049 RESID 68 (K): -1.706 -0.207 ----- -0.427 -0.139 0.429 RESID 69 (Y): 1.436 -0.211 ----- 1.729 -0.589 -0.781 RESID 70 (F): -2.363 0.053 ----- -1.486 2.142 -0.475 RESID 71 (K): -5.541 -0.203 ----- -0.195 0.088 -1.087 RESID 72 (D): -1.686 -0.170 ----- -0.437 -0.019 -0.191 RESID 73 (L): 0.699 -0.115 ----- -0.398 0.056 1.757 RESID 74 (N): 2.253 -0.025 ----- -0.167 -0.783 -0.374 RESID 75 (A): 1.478 0.058 ----- 0.351 -0.101 1.478 RESID 76 (I): 1.352 -0.059 ----- 0.393 1.255 0.333 RESID 77 (S): -2.559 -0.278 ----- 0.658 0.048 -0.222 RESID 78 (R): -0.261 0.011 ----- 0.718 0.205 0.170 RESID 79 (T): 2.062 0.353 ----- 1.702 -1.116 0.457 RESID 80 (V): -0.559 -0.341 ----- 1.987 -0.280 0.169 RESID 81 (E): -1.044 -0.019 ----- 0.693 0.716 0.205 RESID 82 (Q): 0.885 0.039 ----- 0.347 -0.139 0.977 RESID 83 (L): -0.934 0.085 ----- -0.195 -0.084 -0.244 RESID 84 (K): 4.354 -0.060 ----- 0.430 0.113 0.715 RESID 85 (A): 1.183 -0.179 ----- 0.319 -0.698 0.536 RESID 86 (E): 0.122 -0.049 ----- 0.238 0.050 -0.162 RESID 87 (S): 0.883 -0.076 ----- 0.626 -0.503 -0.158 RESID 88 (A): 1.906 -0.353 ----- 1.595 -1.571 0.786 RESID 89 (L): 5.340 -0.296 ----- 0.460 0.993 -0.347 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 83 Average Difference: 0.359 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 93 Average Difference: 0.044 +/- 0.203 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: 0.989 ppm Count: 88 Average Difference: -0.238 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 83 Average Difference: -0.109 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 83 Average Difference: -0.144 +/- 0.569 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.391 0.312 RESID 2 (D): CA 54.038 54.038 54.593 -0.555 RESID 2 (D): CB 41.540 41.540 41.010 0.530 RESID 3 (G): N 109.391 109.391 105.933 3.458 RESID 3 (G): CA 46.637 46.637 45.899 0.738 RESID 3 (G): H 8.713 8.713 8.458 0.255 RESID 4 (E): N 120.625 120.625 121.627 -1.002 RESID 4 (E): HA 4.200 4.200 3.978 0.222 RESID 4 (E): CA 58.109 58.109 58.324 -0.215 RESID 4 (E): CB 29.787 29.787 29.326 0.461 RESID 4 (E): H 8.276 8.276 8.604 -0.328 RESID 5 (E): N 121.687 121.687 119.285 2.402 RESID 5 (E): HA 4.174 4.174 4.112 0.062 RESID 5 (E): CA 58.620 58.620 59.112 -0.492 RESID 5 (E): CB 29.819 29.819 29.658 0.161 RESID 5 (E): H 8.253 8.253 8.412 -0.159 RESID 6 (V): N 120.224 120.224 117.050 3.174 RESID 6 (V): HA 3.592 3.592 3.816 -0.224 RESID 6 (V): CA 66.608 66.608 65.634 0.974 RESID 6 (V): CB 32.019 32.019 30.922 1.097 RESID 6 (V): H 8.141 8.141 7.822 0.319 RESID 7 (K): N 118.695 118.695 120.539 -1.844 RESID 7 (K): HA 3.773 3.773 3.900 -0.127 RESID 7 (K): CA 60.822 60.822 60.463 0.359 RESID 7 (K): CB 32.270 32.270 31.949 0.321 RESID 7 (K): H 8.094 8.094 7.590 0.504 RESID 8 (E): N 117.160 117.160 118.557 -1.397 RESID 8 (E): HA 4.173 4.173 4.085 0.088 RESID 8 (E): CA 58.823 58.823 59.018 -0.195 RESID 8 (E): CB 29.145 29.145 28.842 0.303 RESID 8 (E): H 7.872 7.872 8.025 -0.153 RESID 9 (K): N 119.680 119.680 119.886 -0.206 RESID 9 (K): HA 4.073 4.073 4.183 -0.110 RESID 9 (K): CA 59.881 59.881 59.174 0.707 RESID 9 (K): CB 32.425 32.425 32.438 -0.013 RESID 9 (K): H 8.099 8.099 7.329 0.770 RESID 10 (I): N 119.485 119.485 120.370 -0.885 RESID 10 (I): HA 3.707 3.707 3.986 -0.279 RESID 10 (I): CA 65.313 65.313 62.535 2.778 RESID 10 (I): CB 37.492 37.492 36.888 0.604 RESID 10 (I): H 8.206 8.206 8.195 0.011 RESID 11 (R): N 121.174 121.174 120.268 0.906 RESID 11 (R): HA 3.607 3.607 3.879 -0.272 RESID 11 (R): CA 60.538 60.538 60.406 0.132 RESID 11 (R): CB 30.469 30.469 29.894 0.575 RESID 11 (R): H 8.842 8.842 8.237 0.605 RESID 12 (R): N 116.572 116.572 118.730 -2.158 RESID 12 (R): HA 3.939 3.939 4.207 -0.268 RESID 12 (R): CA 59.128 59.128 57.502 1.626 RESID 12 (R): CB 29.488 29.488 29.552 -0.064 RESID 12 (R): H 8.120 8.120 7.734 0.386 RESID 13 (Y): N 120.022 120.022 122.637 -2.615 RESID 13 (Y): HA 4.045 4.045 4.367 -0.322 RESID 13 (Y): CA 61.862 61.862 60.894 0.968 RESID 13 (Y): CB 38.450 38.450 37.694 0.756 RESID 13 (Y): H 7.742 7.742 8.029 -0.287 RESID 14 (I): N 117.773 117.773 118.734 -0.961 RESID 14 (I): HA 3.231 3.231 3.202 0.029 RESID 14 (I): CA 65.782 65.782 65.454 0.328 RESID 14 (I): CB 37.783 37.783 37.785 -0.002 RESID 14 (I): H 8.460 8.460 8.113 0.347 RESID 15 (M): N 116.188 116.188 117.804 -1.616 RESID 15 (M): HA 3.937 3.937 4.094 -0.157 RESID 15 (M): CA 59.310 59.310 57.161 2.149 RESID 15 (M): CB 32.886 32.886 30.904 1.982 RESID 15 (M): H 8.256 8.256 7.639 0.617 RESID 16 (E): N 116.424 116.424 117.805 -1.381 RESID 16 (E): HA 3.978 3.978 4.101 -0.123 RESID 16 (E): CA 58.739 58.739 58.903 -0.164 RESID 16 (E): CB 30.097 30.097 28.904 1.193 RESID 16 (E): H 8.618 8.618 8.411 0.207 RESID 17 (D): N 116.993 116.993 118.467 -1.474 RESID 17 (D): HA 4.591 4.591 4.590 0.001 RESID 17 (D): CA 55.448 55.448 55.735 -0.287 RESID 17 (D): CB 42.633 42.633 41.271 1.362 RESID 17 (D): H 8.109 8.109 7.586 0.523 RESID 18 (L): N 115.680 115.680 120.113 -4.433 RESID 18 (L): HA 4.484 4.484 3.957 0.527 RESID 18 (L): CA 56.053 56.053 57.053 -1.000 RESID 18 (L): CB 41.055 41.055 41.086 -0.031 RESID 18 (L): H 7.148 7.148 7.500 -0.352 RESID 19 (I): N 120.752 120.752 116.192 4.560 RESID 19 (I): HA 3.968 3.968 3.989 -0.021 RESID 19 (I): CA 63.773 63.773 61.725 2.048 RESID 19 (I): CB 37.956 37.956 38.816 -0.860 RESID 19 (I): H 8.019 8.019 8.090 -0.071 RESID 20 (G): N 108.656 108.656 107.579 1.077 RESID 20 (G): CA 44.549 44.549 44.595 -0.046 RESID 20 (G): H 8.119 8.119 7.809 0.310 RESID 21 (P): HA 4.379 4.379 4.430 -0.051 RESID 21 (P): CA 64.363 64.363 63.897 0.466 RESID 21 (P): CB 31.995 31.995 31.762 0.233 RESID 22 (S): N 114.216 114.216 114.954 -0.738 RESID 22 (S): HA 4.391 4.391 4.541 -0.150 RESID 22 (S): CA 58.868 58.868 58.216 0.652 RESID 22 (S): CB 63.563 63.563 63.262 0.301 RESID 22 (S): H 8.277 8.277 8.096 0.181 RESID 23 (A): N 125.173 125.173 124.422 0.751 RESID 23 (A): HA 4.247 4.247 4.383 -0.136 RESID 23 (A): CA 52.769 52.769 51.735 1.034 RESID 23 (A): CB 19.303 19.303 19.501 -0.198 RESID 23 (A): H 8.041 8.041 7.826 0.215 RESID 24 (K): N 120.879 120.879 126.822 -5.943 RESID 24 (K): HA 4.342 4.342 4.445 -0.103 RESID 24 (K): CA 55.878 55.878 55.363 0.515 RESID 24 (K): CB 33.158 33.158 31.075 2.083 RESID 24 (K): H 8.308 8.308 8.752 -0.444 RESID 25 (E): N 121.217 121.217 121.621 -0.404 RESID 25 (E): HA 4.104 4.104 3.805 0.299 RESID 25 (E): CA 57.857 57.857 59.267 -1.409 RESID 25 (E): CB 29.752 29.752 29.511 0.241 RESID 25 (E): H 8.569 8.569 7.927 0.642 RESID 26 (D): N 117.118 117.118 118.071 -0.953 RESID 26 (D): HA 4.566 4.566 4.356 0.210 RESID 26 (D): CA 54.021 54.021 56.150 -2.129 RESID 26 (D): CB 40.687 40.687 40.665 0.022 RESID 26 (D): H 8.133 8.133 8.550 -0.417 RESID 27 (E): N 118.961 118.961 117.394 1.567 RESID 27 (E): HA 4.235 4.235 4.157 0.078 RESID 27 (E): CA 56.646 56.646 57.012 -0.366 RESID 27 (E): CB 30.661 30.661 30.237 0.424 RESID 27 (E): H 7.854 7.854 7.744 0.110 RESID 28 (L): N 121.737 121.737 120.175 1.562 RESID 28 (L): HA 4.558 4.558 4.079 0.479 RESID 28 (L): CA 54.446 54.446 54.895 -0.450 RESID 28 (L): CB 43.272 43.272 42.962 0.310 RESID 28 (L): H 7.668 7.668 7.091 0.577 RESID 29 (D): N 126.728 126.728 123.471 3.257 RESID 29 (D): HA 4.813 4.813 4.717 0.096 RESID 29 (D): CA 52.808 52.808 52.449 0.359 RESID 29 (D): CB 43.104 43.104 44.694 -1.590 RESID 29 (D): H 8.945 8.945 8.111 0.834 RESID 30 (D): N 120.298 120.298 118.661 1.637 RESID 30 (D): HA 4.244 4.244 4.328 -0.084 RESID 30 (D): CA 57.353 57.353 56.508 0.845 RESID 30 (D): CB 40.143 40.143 41.016 -0.873 RESID 30 (D): H 8.493 8.493 8.596 -0.103 RESID 31 (Q): N 111.146 111.146 116.843 -5.697 RESID 31 (Q): HA 4.580 4.580 4.525 0.055 RESID 31 (Q): CA 54.449 54.449 55.258 -0.809 RESID 31 (Q): CB 30.030 30.030 30.247 -0.217 RESID 31 (Q): H 8.231 8.231 7.781 0.450 RESID 32 (T): N 123.365 123.365 118.635 4.730 RESID 32 (T): HA 3.851 3.851 4.391 -0.540 RESID 32 (T): CA 62.779 62.779 61.411 1.368 RESID 32 (T): CB 69.835 69.835 69.351 0.484 RESID 32 (T): H 7.657 7.657 7.090 0.567 RESID 33 (P): HA 4.827 4.827 4.532 0.295 RESID 33 (P): CA 61.776 61.776 62.828 -1.052 RESID 33 (P): CB 29.884 29.884 32.250 -2.366 RESID 34 (L): N 126.593 126.593 126.082 0.511 RESID 34 (L): HA 3.820 3.820 4.028 -0.208 RESID 34 (L): CA 57.775 57.775 56.805 0.970 RESID 34 (L): CB 42.523 42.523 41.020 1.503 RESID 34 (L): H 7.977 7.977 8.302 -0.325 RESID 35 (L): N 117.797 117.797 119.139 -1.342 RESID 35 (L): HA 4.514 4.514 4.219 0.295 RESID 35 (L): CA 56.542 56.542 57.869 -1.327 RESID 35 (L): CB 41.282 41.282 41.583 -0.301 RESID 35 (L): H 8.186 8.186 7.705 0.481 RESID 36 (E): N 121.387 121.387 120.436 0.951 RESID 36 (E): HA 4.108 4.108 4.147 -0.039 RESID 36 (E): CA 59.084 59.084 59.000 0.084 RESID 36 (E): CB 29.515 29.515 29.349 0.166 RESID 36 (E): H 7.856 7.856 8.371 -0.515 RESID 37 (W): N 115.386 115.386 117.924 -2.538 RESID 37 (W): HA 4.935 4.935 4.730 0.205 RESID 37 (W): CA 56.067 56.067 57.926 -1.859 RESID 37 (W): CB 29.021 29.021 29.276 -0.255 RESID 37 (W): H 8.167 8.167 7.788 0.379 RESID 38 (G): N 106.787 106.787 107.335 -0.548 RESID 38 (G): CA 46.211 46.211 46.227 -0.016 RESID 38 (G): H 7.699 7.699 7.678 0.021 RESID 39 (I): N 120.588 120.588 118.560 2.028 RESID 39 (I): HA 3.754 3.754 3.935 -0.181 RESID 39 (I): CA 63.883 63.883 63.523 0.360 RESID 39 (I): CB 38.526 38.526 38.760 -0.234 RESID 39 (I): H 7.681 7.681 8.025 -0.344 RESID 40 (L): N 115.099 115.099 118.757 -3.658 RESID 40 (L): HA 4.917 4.917 4.808 0.109 RESID 40 (L): CA 52.268 52.268 53.782 -1.514 RESID 40 (L): CB 43.163 43.163 43.782 -0.619 RESID 40 (L): H 7.307 7.307 7.424 -0.117 RESID 41 (N): N 117.194 117.194 121.539 -4.345 RESID 41 (N): HA 4.586 4.586 4.744 -0.158 RESID 41 (N): CA 51.909 51.909 53.506 -1.597 RESID 41 (N): CB 39.768 39.768 39.899 -0.131 RESID 41 (N): H 8.416 8.416 8.595 -0.179 RESID 42 (S): N 113.273 113.273 117.886 -4.613 RESID 42 (S): HA 4.101 4.101 3.991 0.110 RESID 42 (S): CA 61.028 61.028 60.875 0.153 RESID 42 (S): CB 65.688 65.688 62.112 3.576 RESID 42 (S): H 9.113 9.113 8.598 0.515 RESID 43 (M): N 118.824 118.824 119.922 -1.098 RESID 43 (M): HA 4.439 4.439 4.192 0.247 RESID 43 (M): CA 57.210 57.210 58.320 -1.110 RESID 43 (M): CB 32.468 32.468 31.795 0.673 RESID 43 (M): H 8.265 8.265 8.492 -0.227 RESID 44 (N): N 117.935 117.935 115.591 2.344 RESID 44 (N): HA 4.676 4.676 4.651 0.025 RESID 44 (N): CA 53.901 53.901 54.142 -0.240 RESID 44 (N): CB 38.401 38.401 37.779 0.622 RESID 44 (N): H 8.305 8.305 8.707 -0.402 RESID 45 (I): N 122.219 122.219 120.554 1.665 RESID 45 (I): HA 3.771 3.771 3.876 -0.105 RESID 45 (I): CA 64.794 64.794 64.351 0.443 RESID 45 (I): CB 37.720 37.720 37.913 -0.194 RESID 45 (I): H 8.413 8.413 7.103 1.310 RESID 46 (V): N 120.187 120.187 118.676 1.511 RESID 46 (V): HA 3.701 3.701 3.675 0.026 RESID 46 (V): CA 66.237 66.237 66.226 0.011 RESID 46 (V): CB 31.282 31.282 30.878 0.404 RESID 46 (V): H 7.375 7.375 7.761 -0.386 RESID 47 (K): N 118.554 118.554 119.253 -0.699 RESID 47 (K): HA 4.010 4.010 4.172 -0.162 RESID 47 (K): CA 59.961 59.961 59.393 0.568 RESID 47 (K): CB 32.080 32.080 31.794 0.287 RESID 47 (K): H 7.202 7.202 7.524 -0.322 RESID 48 (L): N 119.974 119.974 120.364 -0.390 RESID 48 (L): HA 4.258 4.258 4.310 -0.052 RESID 48 (L): CA 57.647 57.647 57.778 -0.131 RESID 48 (L): CB 41.635 41.635 41.225 0.410 RESID 48 (L): H 7.819 7.819 7.837 -0.018 RESID 49 (M): N 118.141 118.141 117.859 0.282 RESID 49 (M): HA 3.921 3.921 4.133 -0.212 RESID 49 (M): CA 60.269 60.269 59.840 0.429 RESID 49 (M): CB 33.073 33.073 32.414 0.659 RESID 49 (M): H 8.568 8.568 7.531 1.037 RESID 50 (V): N 122.433 122.433 117.847 4.586 RESID 50 (V): HA 3.498 3.498 3.831 -0.333 RESID 50 (V): CA 67.110 67.110 65.136 1.974 RESID 50 (V): CB 31.566 31.566 31.610 -0.044 RESID 50 (V): H 8.241 8.241 7.586 0.655 RESID 51 (Y): N 121.373 121.373 122.088 -0.715 RESID 51 (Y): HA 4.104 4.104 4.059 0.045 RESID 51 (Y): CA 61.850 61.850 62.285 -0.435 RESID 51 (Y): CB 38.107 38.107 38.414 -0.307 RESID 51 (Y): H 7.752 7.752 7.778 -0.026 RESID 52 (I): N 118.393 118.393 117.447 0.946 RESID 52 (I): HA 3.290 3.290 3.498 -0.208 RESID 52 (I): CA 65.470 65.470 64.907 0.563 RESID 52 (I): CB 38.549 38.549 37.568 0.981 RESID 52 (I): H 8.402 8.402 8.219 0.183 RESID 53 (R): N 121.409 121.409 119.472 1.937 RESID 53 (R): HA 3.921 3.921 3.999 -0.078 RESID 53 (R): CA 59.481 59.481 59.944 -0.463 RESID 53 (R): CB 30.291 30.291 30.087 0.204 RESID 53 (R): H 7.845 7.845 7.840 0.005 RESID 54 (D): N 120.002 120.002 117.120 2.882 RESID 54 (D): HA 4.319 4.319 4.485 -0.166 RESID 54 (D): CA 57.041 57.041 56.138 0.903 RESID 54 (D): CB 40.044 40.044 41.132 -1.087 RESID 54 (D): H 8.754 8.754 7.588 1.166 RESID 55 (E): N 117.526 117.526 119.476 -1.950 RESID 55 (E): HA 4.238 4.238 4.092 0.146 RESID 55 (E): CA 56.850 56.850 57.649 -0.799 RESID 55 (E): CB 29.347 29.347 30.055 -0.708 RESID 55 (E): H 8.689 8.689 7.819 0.870 RESID 56 (M): N 113.939 113.939 114.261 -0.322 RESID 56 (M): HA 4.563 4.563 4.795 -0.232 RESID 56 (M): CA 55.501 55.501 55.108 0.393 RESID 56 (M): CB 34.083 34.083 34.848 -0.765 RESID 56 (M): H 7.483 7.483 7.882 -0.399 RESID 57 (G): N 107.886 107.886 108.231 -0.345 RESID 57 (G): CA 46.518 46.518 45.482 1.036 RESID 57 (G): H 7.285 7.285 8.116 -0.831 RESID 58 (V): N 116.975 116.975 119.756 -2.781 RESID 58 (V): HA 4.298 4.298 4.394 -0.096 RESID 58 (V): CA 60.349 60.349 60.840 -0.491 RESID 58 (V): CB 34.850 34.850 34.474 0.376 RESID 58 (V): H 6.970 6.970 7.457 -0.487 RESID 59 (S): N 122.225 122.225 121.734 0.491 RESID 59 (S): HA 4.452 4.452 4.768 -0.316 RESID 59 (S): CA 56.717 56.717 57.160 -0.443 RESID 59 (S): CB 63.079 63.079 64.510 -1.431 RESID 59 (S): H 8.617 8.617 8.214 0.403 RESID 60 (I): N 128.255 128.255 124.532 3.723 RESID 60 (I): HA 4.014 4.014 4.283 -0.269 RESID 60 (I): CA 58.240 58.240 58.640 -0.400 RESID 60 (I): CB 38.181 38.181 36.613 1.568 RESID 60 (I): H 8.283 8.283 8.441 -0.158 RESID 61 (P): HA 4.497 4.497 4.795 -0.298 RESID 61 (P): CA 62.319 62.319 62.138 0.181 RESID 61 (P): CB 32.455 32.455 32.886 -0.431 RESID 62 (S): HA 4.050 4.050 4.245 -0.195 RESID 62 (S): CA 61.431 61.431 60.708 0.723 RESID 62 (S): CB 62.568 62.568 62.878 -0.310 RESID 63 (T): N 109.974 109.974 115.504 -5.530 RESID 63 (T): HA 4.080 4.080 4.180 -0.100 RESID 63 (T): CA 62.886 62.886 64.480 -1.594 RESID 63 (T): CB 69.356 69.356 68.787 0.569 RESID 63 (T): H 7.299 7.299 8.097 -0.798 RESID 64 (H): N 121.991 121.991 117.201 4.790 RESID 64 (H): HA 4.485 4.485 4.715 -0.230 RESID 64 (H): CA 56.238 56.238 56.416 -0.178 RESID 64 (H): CB 29.810 29.810 30.282 -0.472 RESID 64 (H): H 8.133 8.133 7.791 0.342 RESID 65 (I): N 118.210 118.210 121.047 -2.837 RESID 65 (I): HA 4.166 4.166 4.261 -0.095 RESID 65 (I): CA 60.571 60.571 60.593 -0.022 RESID 65 (I): CB 35.627 35.627 35.504 0.123 RESID 65 (I): H 7.200 7.200 7.265 -0.065 RESID 66 (T): N 114.063 114.063 120.967 -6.904 RESID 66 (T): HA 4.587 4.587 4.601 -0.014 RESID 66 (T): CA 59.881 59.881 60.124 -0.243 RESID 66 (T): CB 70.649 70.649 71.807 -1.158 RESID 66 (T): H 7.873 7.873 7.954 -0.081 RESID 67 (G): N 109.409 109.409 111.357 -1.948 RESID 67 (G): CA 47.200 47.200 46.839 0.361 RESID 67 (G): H 8.698 8.698 8.789 -0.091 RESID 68 (K): N 118.675 118.675 119.954 -1.279 RESID 68 (K): HA 3.848 3.848 4.040 -0.192 RESID 68 (K): CA 58.537 58.537 58.551 -0.014 RESID 68 (K): CB 32.307 32.307 31.911 0.396 RESID 68 (K): H 7.962 7.962 7.500 0.463 RESID 69 (Y): N 115.372 115.372 115.408 -0.036 RESID 69 (Y): HA 4.212 4.212 4.610 -0.398 RESID 69 (Y): CA 59.126 59.126 56.727 2.399 RESID 69 (Y): CB 38.559 38.559 39.031 -0.472 RESID 69 (Y): H 6.844 6.844 7.558 -0.714 RESID 70 (F): N 112.395 112.395 116.442 -4.047 RESID 70 (F): HA 4.624 4.624 4.774 -0.150 RESID 70 (F): CA 56.990 56.990 58.059 -1.069 RESID 70 (F): CB 40.268 40.268 39.750 0.518 RESID 70 (F): H 7.369 7.369 7.597 -0.228 RESID 71 (K): N 113.617 113.617 119.735 -6.118 RESID 71 (K): HA 3.873 3.873 4.025 -0.152 RESID 71 (K): CA 59.617 59.617 60.516 -0.899 RESID 71 (K): CB 33.055 33.055 32.867 0.188 RESID 71 (K): H 6.933 6.933 7.874 -0.941 RESID 72 (D): N 110.487 110.487 112.011 -1.524 RESID 72 (D): HA 4.439 4.439 4.710 -0.271 RESID 72 (D): CA 52.451 52.451 52.267 0.184 RESID 72 (D): CB 42.251 42.251 43.656 -1.405 RESID 72 (D): H 7.360 7.360 7.552 -0.192 RESID 73 (L): N 120.275 120.275 119.937 0.338 RESID 73 (L): HA 3.912 3.912 4.115 -0.203 RESID 73 (L): CA 58.090 58.090 57.853 0.237 RESID 73 (L): CB 42.519 42.519 42.412 0.107 RESID 73 (L): H 9.970 9.970 8.789 1.181 RESID 74 (N): N 119.475 119.475 116.469 3.006 RESID 74 (N): HA 4.402 4.402 4.445 -0.043 RESID 74 (N): CA 56.228 56.228 55.429 0.799 RESID 74 (N): CB 37.531 37.531 37.900 -0.369 RESID 74 (N): H 7.879 7.879 8.195 -0.316 RESID 75 (A): N 125.108 125.108 123.905 1.203 RESID 75 (A): HA 4.096 4.096 4.166 -0.070 RESID 75 (A): CA 55.365 55.365 54.922 0.443 RESID 75 (A): CB 18.549 18.549 18.584 -0.035 RESID 75 (A): H 8.940 8.940 7.671 1.269 RESID 76 (I): N 119.521 119.521 118.402 1.119 RESID 76 (I): HA 3.605 3.605 3.698 -0.093 RESID 76 (I): CA 65.196 65.196 64.629 0.567 RESID 76 (I): CB 38.953 38.953 37.489 1.464 RESID 76 (I): H 8.373 8.373 8.115 0.258 RESID 77 (S): N 114.069 114.069 116.189 -2.120 RESID 77 (S): HA 3.876 3.876 4.118 -0.242 RESID 77 (S): CA 62.645 62.645 61.373 1.272 RESID 77 (S): CB 62.871 62.871 62.812 0.059 RESID 77 (S): H 8.229 8.229 8.014 0.215 RESID 78 (R): N 121.691 121.691 119.714 1.977 RESID 78 (R): HA 4.127 4.127 4.059 0.068 RESID 78 (R): CA 59.317 59.317 58.389 0.928 RESID 78 (R): CB 29.779 29.779 29.540 0.239 RESID 78 (R): H 8.066 8.066 7.781 0.285 RESID 79 (T): N 119.001 119.001 116.422 2.579 RESID 79 (T): HA 4.522 4.522 3.807 0.715 RESID 79 (T): CA 68.228 68.228 66.450 1.778 RESID 79 (T): CB 67.245 67.245 68.616 -1.371 RESID 79 (T): H 8.358 8.358 7.341 1.017 RESID 80 (V): N 120.664 120.664 121.157 -0.493 RESID 80 (V): HA 3.339 3.339 3.659 -0.320 RESID 80 (V): CA 67.555 67.555 64.886 2.668 RESID 80 (V): CB 31.461 31.461 31.555 -0.094 RESID 80 (V): H 8.242 8.242 7.983 0.259 RESID 81 (E): N 118.095 118.095 120.366 -2.271 RESID 81 (E): HA 3.942 3.942 3.925 0.017 RESID 81 (E): CA 59.657 59.657 59.263 0.394 RESID 81 (E): CB 29.806 29.806 28.989 0.817 RESID 81 (E): H 8.299 8.299 8.435 -0.136 RESID 82 (Q): N 119.961 119.961 118.024 1.937 RESID 82 (Q): HA 4.113 4.113 4.090 0.023 RESID 82 (Q): CA 58.915 58.915 58.441 0.474 RESID 82 (Q): CB 28.118 28.118 28.254 -0.136 RESID 82 (Q): H 8.436 8.436 7.496 0.940 RESID 83 (L): N 119.917 119.917 120.425 -0.508 RESID 83 (L): HA 4.073 4.073 4.009 0.064 RESID 83 (L): CA 57.370 57.370 57.029 0.341 RESID 83 (L): CB 41.645 41.645 41.579 0.066 RESID 83 (L): H 8.135 8.135 7.622 0.513 RESID 84 (K): N 121.078 121.078 119.060 2.018 RESID 84 (K): HA 3.950 3.950 3.976 -0.026 RESID 84 (K): CA 59.323 59.323 59.490 -0.167 RESID 84 (K): CB 32.272 32.272 32.045 0.227 RESID 84 (K): H 8.375 8.375 8.087 0.288 RESID 85 (A): N 122.166 122.166 121.587 0.579 RESID 85 (A): HA 4.191 4.191 4.159 0.032 RESID 85 (A): CA 54.383 54.383 54.584 -0.201 RESID 85 (A): CB 18.148 18.148 18.541 -0.393 RESID 85 (A): H 7.838 7.838 7.448 0.390 RESID 86 (E): N 117.844 117.844 117.287 0.557 RESID 86 (E): HA 4.115 4.115 4.320 -0.205 RESID 86 (E): CA 58.507 58.507 57.887 0.620 RESID 86 (E): CB 29.855 29.855 29.857 -0.002 RESID 86 (E): H 8.052 8.052 7.656 0.396 RESID 87 (S): N 114.813 114.813 114.204 0.609 RESID 87 (S): HA 4.359 4.359 4.371 -0.012 RESID 87 (S): CA 59.758 59.758 58.998 0.760 RESID 87 (S): CB 63.477 63.477 64.077 -0.600 RESID 87 (S): H 7.907 7.907 8.085 -0.178 RESID 88 (A): N 124.300 124.300 123.601 0.699 RESID 88 (A): HA 4.282 4.282 4.502 -0.220 RESID 88 (A): CA 53.054 53.054 51.267 1.787 RESID 88 (A): CB 18.741 18.741 20.651 -1.910 RESID 88 (A): H 7.816 7.816 7.549 0.267 RESID 89 (L): N 119.440 119.440 118.008 1.432 RESID 89 (L): HA 4.219 4.219 4.378 -0.159 RESID 89 (L): CA 55.647 55.647 55.769 -0.122 RESID 89 (L): CB 42.164 42.164 41.855 0.309 RESID 89 (L): H 7.762 7.762 8.508 -0.746 N HA C CA CB H RESID 3 (G): 3.458 ----- ----- 0.738 ----- 0.255 RESID 4 (E): -1.002 0.222 ----- -0.215 0.461 -0.328 RESID 5 (E): 2.402 0.062 ----- -0.492 0.161 -0.159 RESID 6 (V): 3.174 -0.224 ----- 0.974 1.097 0.319 RESID 7 (K): -1.844 -0.127 ----- 0.359 0.321 0.504 RESID 8 (E): -1.397 0.088 ----- -0.195 0.303 -0.153 RESID 9 (K): -0.206 -0.110 ----- 0.707 -0.013 0.770 RESID 10 (I): -0.885 -0.279 ----- 2.778 0.604 0.011 RESID 11 (R): 0.906 -0.272 ----- 0.132 0.575 0.605 RESID 12 (R): -2.158 -0.268 ----- 1.626 -0.064 0.386 RESID 13 (Y): -2.615 -0.322 ----- 0.968 0.756 -0.287 RESID 14 (I): -0.961 0.029 ----- 0.328 -0.002 0.347 RESID 15 (M): -1.616 -0.157 ----- 2.149 1.982 0.617 RESID 16 (E): -1.381 -0.123 ----- -0.164 1.193 0.207 RESID 17 (D): -1.474 0.001 ----- -0.287 1.362 0.523 RESID 18 (L): -4.433 0.527 ----- -1.000 -0.031 -0.352 RESID 19 (I): 4.560 -0.021 ----- 2.048 -0.860 -0.071 RESID 20 (G): 1.077 ----- ----- -0.046 ----- 0.310 RESID 21 (P): ----- -0.051 ----- 0.466 0.233 ----- RESID 22 (S): -0.738 -0.150 ----- 0.652 0.301 0.181 RESID 23 (A): 0.751 -0.136 ----- 1.034 -0.198 0.215 RESID 24 (K): -5.943 -0.103 ----- 0.515 2.083 -0.444 RESID 25 (E): -0.404 0.299 ----- -1.409 0.241 0.642 RESID 26 (D): -0.953 0.210 ----- -2.129 0.022 -0.417 RESID 27 (E): 1.567 0.078 ----- -0.366 0.424 0.110 RESID 28 (L): 1.562 0.479 ----- -0.450 0.310 0.577 RESID 29 (D): 3.257 0.096 ----- 0.359 -1.590 0.834 RESID 30 (D): 1.637 -0.084 ----- 0.845 -0.873 -0.103 RESID 31 (Q): -5.697 0.055 ----- -0.809 -0.217 0.450 RESID 32 (T): 4.730 -0.540 ----- 1.368 0.484 0.567 RESID 33 (P): ----- 0.295 ----- -1.052 -2.366 ----- RESID 34 (L): 0.511 -0.208 ----- 0.970 1.503 -0.325 RESID 35 (L): -1.342 0.295 ----- -1.327 -0.301 0.481 RESID 36 (E): 0.951 -0.039 ----- 0.084 0.166 -0.515 RESID 37 (W): -2.538 0.205 ----- -1.859 -0.255 0.379 RESID 38 (G): -0.548 ----- ----- -0.016 ----- 0.021 RESID 39 (I): 2.028 -0.181 ----- 0.360 -0.234 -0.344 RESID 40 (L): -3.658 0.109 ----- -1.514 -0.619 -0.117 RESID 41 (N): -4.345 -0.158 ----- -1.597 -0.131 -0.179 RESID 42 (S): -4.613 0.110 ----- 0.153 3.576 0.515 RESID 43 (M): -1.098 0.247 ----- -1.110 0.673 -0.227 RESID 44 (N): 2.344 0.025 ----- -0.240 0.622 -0.402 RESID 45 (I): 1.665 -0.105 ----- 0.443 -0.194 1.310 RESID 46 (V): 1.511 0.026 ----- 0.011 0.404 -0.386 RESID 47 (K): -0.699 -0.162 ----- 0.568 0.287 -0.322 RESID 48 (L): -0.390 -0.052 ----- -0.131 0.410 -0.018 RESID 49 (M): 0.282 -0.212 ----- 0.429 0.659 1.037 RESID 50 (V): 4.586 -0.333 ----- 1.974 -0.044 0.655 RESID 51 (Y): -0.715 0.045 ----- -0.435 -0.307 -0.026 RESID 52 (I): 0.946 -0.208 ----- 0.563 0.981 0.183 RESID 53 (R): 1.937 -0.078 ----- -0.463 0.204 0.005 RESID 54 (D): 2.882 -0.166 ----- 0.903 -1.087 1.166 RESID 55 (E): -1.950 0.146 ----- -0.799 -0.708 0.870 RESID 56 (M): -0.322 -0.232 ----- 0.393 -0.765 -0.399 RESID 57 (G): -0.345 ----- ----- 1.036 ----- -0.831 RESID 58 (V): -2.781 -0.096 ----- -0.491 0.376 -0.487 RESID 59 (S): 0.491 -0.316 ----- -0.443 -1.431 0.403 RESID 60 (I): 3.723 -0.269 ----- -0.400 1.568 -0.158 RESID 61 (P): ----- -0.298 ----- 0.181 -0.431 ----- RESID 62 (S): ----- -0.195 ----- 0.723 -0.310 ----- RESID 63 (T): -5.530 -0.100 ----- -1.594 0.569 -0.798 RESID 64 (H): 4.790 -0.230 ----- -0.178 -0.472 0.342 RESID 65 (I): -2.837 -0.095 ----- -0.022 0.123 -0.065 RESID 66 (T): -6.904 -0.014 ----- -0.243 -1.158 -0.081 RESID 67 (G): -1.948 ----- ----- 0.361 ----- -0.091 RESID 68 (K): -1.279 -0.192 ----- -0.014 0.396 0.463 RESID 69 (Y): -0.036 -0.398 ----- 2.399 -0.472 -0.714 RESID 70 (F): -4.047 -0.150 ----- -1.069 0.518 -0.228 RESID 71 (K): -6.118 -0.152 ----- -0.899 0.188 -0.941 RESID 72 (D): -1.524 -0.271 ----- 0.184 -1.405 -0.192 RESID 73 (L): 0.338 -0.203 ----- 0.237 0.107 1.181 RESID 74 (N): 3.006 -0.043 ----- 0.799 -0.369 -0.316 RESID 75 (A): 1.203 -0.070 ----- 0.443 -0.035 1.269 RESID 76 (I): 1.119 -0.093 ----- 0.567 1.464 0.258 RESID 77 (S): -2.120 -0.242 ----- 1.272 0.059 0.215 RESID 78 (R): 1.977 0.068 ----- 0.928 0.239 0.285 RESID 79 (T): 2.579 0.715 ----- 1.778 -1.371 1.017 RESID 80 (V): -0.493 -0.320 ----- 2.668 -0.094 0.259 RESID 81 (E): -2.271 0.017 ----- 0.394 0.817 -0.136 RESID 82 (Q): 1.937 0.023 ----- 0.474 -0.136 0.940 RESID 83 (L): -0.508 0.064 ----- 0.341 0.066 0.513 RESID 84 (K): 2.018 -0.026 ----- -0.167 0.227 0.288 RESID 85 (A): 0.579 0.032 ----- -0.201 -0.393 0.390 RESID 86 (E): 0.557 -0.205 ----- 0.620 -0.002 0.396 RESID 87 (S): 0.609 -0.012 ----- 0.760 -0.600 -0.178 RESID 88 (A): 0.699 -0.220 ----- 1.787 -1.910 0.267 RESID 89 (L): 1.432 -0.159 ----- -0.122 0.309 -0.746 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 83 Average Difference: 0.228 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 93 Average Difference: 0.038 +/- 0.219 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: 1.001 ppm Count: 88 Average Difference: -0.209 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 83 Average Difference: -0.102 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 83 Average Difference: -0.145 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.878 -0.175 RESID 2 (D): CA 54.038 54.038 53.777 0.261 RESID 2 (D): CB 41.540 41.540 44.117 -2.577 RESID 3 (G): N 109.391 109.391 108.809 0.582 RESID 3 (G): CA 46.637 46.637 46.458 0.179 RESID 3 (G): H 8.713 8.713 8.563 0.150 RESID 4 (E): N 120.625 120.625 122.227 -1.602 RESID 4 (E): HA 4.200 4.200 3.936 0.264 RESID 4 (E): CA 58.109 58.109 58.968 -0.859 RESID 4 (E): CB 29.787 29.787 29.356 0.431 RESID 4 (E): H 8.276 8.276 8.152 0.124 RESID 5 (E): N 121.687 121.687 119.695 1.992 RESID 5 (E): HA 4.174 4.174 4.022 0.152 RESID 5 (E): CA 58.620 58.620 59.361 -0.741 RESID 5 (E): CB 29.819 29.819 29.766 0.053 RESID 5 (E): H 8.253 8.253 8.138 0.115 RESID 6 (V): N 120.224 120.224 115.001 5.223 RESID 6 (V): HA 3.592 3.592 4.014 -0.422 RESID 6 (V): CA 66.608 66.608 64.987 1.621 RESID 6 (V): CB 32.019 32.019 31.993 0.026 RESID 6 (V): H 8.141 8.141 7.616 0.525 RESID 7 (K): N 118.695 118.695 120.697 -2.002 RESID 7 (K): HA 3.773 3.773 3.868 -0.095 RESID 7 (K): CA 60.822 60.822 60.627 0.195 RESID 7 (K): CB 32.270 32.270 32.386 -0.117 RESID 7 (K): H 8.094 8.094 8.087 0.007 RESID 8 (E): N 117.160 117.160 117.799 -0.639 RESID 8 (E): HA 4.173 4.173 3.939 0.234 RESID 8 (E): CA 58.823 58.823 59.482 -0.659 RESID 8 (E): CB 29.145 29.145 29.008 0.137 RESID 8 (E): H 7.872 7.872 7.779 0.093 RESID 9 (K): N 119.680 119.680 119.766 -0.086 RESID 9 (K): HA 4.073 4.073 4.172 -0.099 RESID 9 (K): CA 59.881 59.881 58.997 0.884 RESID 9 (K): CB 32.425 32.425 32.212 0.213 RESID 9 (K): H 8.099 8.099 7.489 0.610 RESID 10 (I): N 119.485 119.485 117.914 1.571 RESID 10 (I): HA 3.707 3.707 3.707 0.000 RESID 10 (I): CA 65.313 65.313 63.247 2.066 RESID 10 (I): CB 37.492 37.492 36.738 0.754 RESID 10 (I): H 8.206 8.206 7.799 0.407 RESID 11 (R): N 121.174 121.174 119.771 1.403 RESID 11 (R): HA 3.607 3.607 4.210 -0.604 RESID 11 (R): CA 60.538 60.538 58.005 2.533 RESID 11 (R): CB 30.469 30.469 29.631 0.838 RESID 11 (R): H 8.842 8.842 7.664 1.178 RESID 12 (R): N 116.572 116.572 121.235 -4.663 RESID 12 (R): HA 3.939 3.939 4.068 -0.129 RESID 12 (R): CA 59.128 59.128 58.660 0.468 RESID 12 (R): CB 29.488 29.488 29.366 0.122 RESID 12 (R): H 8.120 8.120 8.419 -0.299 RESID 13 (Y): N 120.022 120.022 120.987 -0.965 RESID 13 (Y): HA 4.045 4.045 4.179 -0.134 RESID 13 (Y): CA 61.862 61.862 60.850 1.012 RESID 13 (Y): CB 38.450 38.450 37.530 0.920 RESID 13 (Y): H 7.742 7.742 8.008 -0.266 RESID 14 (I): N 117.773 117.773 119.032 -1.259 RESID 14 (I): HA 3.231 3.231 3.253 -0.022 RESID 14 (I): CA 65.782 65.782 65.072 0.710 RESID 14 (I): CB 37.783 37.783 37.720 0.063 RESID 14 (I): H 8.460 8.460 7.218 1.242 RESID 15 (M): N 116.188 116.188 117.257 -1.069 RESID 15 (M): HA 3.937 3.937 4.028 -0.091 RESID 15 (M): CA 59.310 59.310 58.817 0.493 RESID 15 (M): CB 32.886 32.886 31.492 1.394 RESID 15 (M): H 8.256 8.256 8.003 0.253 RESID 16 (E): N 116.424 116.424 118.647 -2.223 RESID 16 (E): HA 3.978 3.978 4.228 -0.250 RESID 16 (E): CA 58.739 58.739 58.795 -0.056 RESID 16 (E): CB 30.097 30.097 29.628 0.469 RESID 16 (E): H 8.618 8.618 8.225 0.393 RESID 17 (D): N 116.993 116.993 118.416 -1.423 RESID 17 (D): HA 4.591 4.591 4.557 0.034 RESID 17 (D): CA 55.448 55.448 55.797 -0.349 RESID 17 (D): CB 42.633 42.633 41.823 0.810 RESID 17 (D): H 8.109 8.109 7.895 0.214 RESID 18 (L): N 115.680 115.680 120.349 -4.669 RESID 18 (L): HA 4.484 4.484 4.084 0.400 RESID 18 (L): CA 56.053 56.053 57.074 -1.021 RESID 18 (L): CB 41.055 41.055 41.674 -0.619 RESID 18 (L): H 7.148 7.148 7.417 -0.269 RESID 19 (I): N 120.752 120.752 116.202 4.550 RESID 19 (I): HA 3.968 3.968 4.111 -0.143 RESID 19 (I): CA 63.773 63.773 61.377 2.396 RESID 19 (I): CB 37.956 37.956 39.253 -1.297 RESID 19 (I): H 8.019 8.019 8.230 -0.211 RESID 20 (G): N 108.656 108.656 107.461 1.195 RESID 20 (G): CA 44.549 44.549 44.616 -0.067 RESID 20 (G): H 8.119 8.119 7.726 0.393 RESID 21 (P): HA 4.379 4.379 4.402 -0.023 RESID 21 (P): CA 64.363 64.363 64.079 0.284 RESID 21 (P): CB 31.995 31.995 31.916 0.079 RESID 22 (S): N 114.216 114.216 115.704 -1.488 RESID 22 (S): HA 4.391 4.391 4.492 -0.101 RESID 22 (S): CA 58.868 58.868 56.256 2.612 RESID 22 (S): CB 63.563 63.563 62.156 1.407 RESID 22 (S): H 8.277 8.277 8.045 0.232 RESID 23 (A): N 125.173 125.173 125.116 0.057 RESID 23 (A): HA 4.247 4.247 4.235 0.012 RESID 23 (A): CA 52.769 52.769 52.110 0.659 RESID 23 (A): CB 19.303 19.303 19.044 0.259 RESID 23 (A): H 8.041 8.041 7.381 0.660 RESID 24 (K): N 120.879 120.879 126.864 -5.985 RESID 24 (K): HA 4.342 4.342 4.336 0.006 RESID 24 (K): CA 55.878 55.878 55.704 0.174 RESID 24 (K): CB 33.158 33.158 31.499 1.659 RESID 24 (K): H 8.308 8.308 8.600 -0.292 RESID 25 (E): N 121.217 121.217 122.930 -1.713 RESID 25 (E): HA 4.104 4.104 4.028 0.076 RESID 25 (E): CA 57.857 57.857 58.149 -0.292 RESID 25 (E): CB 29.752 29.752 28.894 0.858 RESID 25 (E): H 8.569 8.569 8.274 0.295 RESID 26 (D): N 117.118 117.118 117.712 -0.594 RESID 26 (D): HA 4.566 4.566 4.419 0.147 RESID 26 (D): CA 54.021 54.021 56.048 -2.027 RESID 26 (D): CB 40.687 40.687 40.632 0.055 RESID 26 (D): H 8.133 8.133 8.646 -0.513 RESID 27 (E): N 118.961 118.961 118.423 0.538 RESID 27 (E): HA 4.235 4.235 4.390 -0.155 RESID 27 (E): CA 56.646 56.646 56.591 0.055 RESID 27 (E): CB 30.661 30.661 30.116 0.545 RESID 27 (E): H 7.854 7.854 7.812 0.042 RESID 28 (L): N 121.737 121.737 121.925 -0.188 RESID 28 (L): HA 4.558 4.558 4.119 0.439 RESID 28 (L): CA 54.446 54.446 55.002 -0.556 RESID 28 (L): CB 43.272 43.272 42.786 0.485 RESID 28 (L): H 7.668 7.668 7.481 0.187 RESID 29 (D): N 126.728 126.728 121.822 4.906 RESID 29 (D): HA 4.813 4.813 4.679 0.134 RESID 29 (D): CA 52.808 52.808 52.738 0.070 RESID 29 (D): CB 43.104 43.104 43.655 -0.551 RESID 29 (D): H 8.945 8.945 7.689 1.256 RESID 30 (D): N 120.298 120.298 119.898 0.400 RESID 30 (D): HA 4.244 4.244 4.390 -0.146 RESID 30 (D): CA 57.353 57.353 56.318 1.035 RESID 30 (D): CB 40.143 40.143 41.319 -1.176 RESID 30 (D): H 8.493 8.493 8.642 -0.149 RESID 31 (Q): N 111.146 111.146 115.661 -4.515 RESID 31 (Q): HA 4.580 4.580 4.775 -0.195 RESID 31 (Q): CA 54.449 54.449 54.426 0.023 RESID 31 (Q): CB 30.030 30.030 29.576 0.454 RESID 31 (Q): H 8.231 8.231 7.783 0.448 RESID 32 (T): N 123.365 123.365 119.397 3.968 RESID 32 (T): HA 3.851 3.851 4.178 -0.327 RESID 32 (T): CA 62.779 62.779 60.363 2.416 RESID 32 (T): CB 69.835 69.835 69.240 0.595 RESID 32 (T): H 7.657 7.657 7.090 0.567 RESID 33 (P): HA 4.827 4.827 4.725 0.102 RESID 33 (P): CA 61.776 61.776 62.807 -1.031 RESID 33 (P): CB 29.884 29.884 31.809 -1.925 RESID 34 (L): N 126.593 126.593 125.673 0.920 RESID 34 (L): HA 3.820 3.820 3.909 -0.089 RESID 34 (L): CA 57.775 57.775 58.158 -0.383 RESID 34 (L): CB 42.523 42.523 41.647 0.876 RESID 34 (L): H 7.977 7.977 8.625 -0.648 RESID 35 (L): N 117.797 117.797 118.649 -0.852 RESID 35 (L): HA 4.514 4.514 4.215 0.299 RESID 35 (L): CA 56.542 56.542 57.531 -0.989 RESID 35 (L): CB 41.282 41.282 40.597 0.685 RESID 35 (L): H 8.186 8.186 7.748 0.438 RESID 36 (E): N 121.387 121.387 119.778 1.609 RESID 36 (E): HA 4.108 4.108 4.146 -0.038 RESID 36 (E): CA 59.084 59.084 59.198 -0.114 RESID 36 (E): CB 29.515 29.515 29.737 -0.222 RESID 36 (E): H 7.856 7.856 8.402 -0.546 RESID 37 (W): N 115.386 115.386 118.658 -3.272 RESID 37 (W): HA 4.935 4.935 4.726 0.209 RESID 37 (W): CA 56.067 56.067 57.216 -1.149 RESID 37 (W): CB 29.021 29.021 29.044 -0.023 RESID 37 (W): H 8.167 8.167 7.833 0.334 RESID 38 (G): N 106.787 106.787 107.455 -0.668 RESID 38 (G): CA 46.211 46.211 46.348 -0.137 RESID 38 (G): H 7.699 7.699 7.640 0.059 RESID 39 (I): N 120.588 120.588 118.231 2.357 RESID 39 (I): HA 3.754 3.754 3.881 -0.127 RESID 39 (I): CA 63.883 63.883 63.665 0.218 RESID 39 (I): CB 38.526 38.526 38.577 -0.051 RESID 39 (I): H 7.681 7.681 8.017 -0.336 RESID 40 (L): N 115.099 115.099 116.976 -1.877 RESID 40 (L): HA 4.917 4.917 4.591 0.326 RESID 40 (L): CA 52.268 52.268 54.133 -1.865 RESID 40 (L): CB 43.163 43.163 43.647 -0.484 RESID 40 (L): H 7.307 7.307 7.334 -0.027 RESID 41 (N): N 117.194 117.194 121.509 -4.315 RESID 41 (N): HA 4.586 4.586 4.983 -0.397 RESID 41 (N): CA 51.909 51.909 54.051 -2.142 RESID 41 (N): CB 39.768 39.768 41.986 -2.217 RESID 41 (N): H 8.416 8.416 9.085 -0.669 RESID 42 (S): N 113.273 113.273 114.075 -0.802 RESID 42 (S): HA 4.101 4.101 4.692 -0.591 RESID 42 (S): CA 61.028 61.028 59.796 1.232 RESID 42 (S): CB 65.688 65.688 63.694 1.994 RESID 42 (S): H 9.113 9.113 8.381 0.732 RESID 43 (M): N 118.824 118.824 120.029 -1.205 RESID 43 (M): HA 4.439 4.439 4.245 0.194 RESID 43 (M): CA 57.210 57.210 57.238 -0.028 RESID 43 (M): CB 32.468 32.468 31.385 1.083 RESID 43 (M): H 8.265 8.265 8.313 -0.048 RESID 44 (N): N 117.935 117.935 114.478 3.457 RESID 44 (N): HA 4.676 4.676 4.648 0.028 RESID 44 (N): CA 53.901 53.901 54.022 -0.120 RESID 44 (N): CB 38.401 38.401 38.357 0.044 RESID 44 (N): H 8.305 8.305 8.467 -0.162 RESID 45 (I): N 122.219 122.219 121.579 0.640 RESID 45 (I): HA 3.771 3.771 3.806 -0.035 RESID 45 (I): CA 64.794 64.794 63.512 1.282 RESID 45 (I): CB 37.720 37.720 37.785 -0.065 RESID 45 (I): H 8.413 8.413 7.574 0.839 RESID 46 (V): N 120.187 120.187 118.826 1.361 RESID 46 (V): HA 3.701 3.701 3.711 -0.010 RESID 46 (V): CA 66.237 66.237 65.454 0.783 RESID 46 (V): CB 31.282 31.282 30.628 0.654 RESID 46 (V): H 7.375 7.375 7.613 -0.238 RESID 47 (K): N 118.554 118.554 119.136 -0.582 RESID 47 (K): HA 4.010 4.010 4.269 -0.259 RESID 47 (K): CA 59.961 59.961 58.727 1.234 RESID 47 (K): CB 32.080 32.080 32.010 0.070 RESID 47 (K): H 7.202 7.202 7.438 -0.236 RESID 48 (L): N 119.974 119.974 120.140 -0.166 RESID 48 (L): HA 4.258 4.258 4.336 -0.078 RESID 48 (L): CA 57.647 57.647 57.309 0.338 RESID 48 (L): CB 41.635 41.635 41.327 0.308 RESID 48 (L): H 7.819 7.819 7.443 0.376 RESID 49 (M): N 118.141 118.141 118.209 -0.068 RESID 49 (M): HA 3.921 3.921 4.124 -0.203 RESID 49 (M): CA 60.269 60.269 59.686 0.583 RESID 49 (M): CB 33.073 33.073 32.351 0.722 RESID 49 (M): H 8.568 8.568 7.423 1.145 RESID 50 (V): N 122.433 122.433 117.705 4.728 RESID 50 (V): HA 3.498 3.498 3.752 -0.254 RESID 50 (V): CA 67.110 67.110 65.545 1.565 RESID 50 (V): CB 31.566 31.566 31.495 0.071 RESID 50 (V): H 8.241 8.241 7.568 0.673 RESID 51 (Y): N 121.373 121.373 121.848 -0.475 RESID 51 (Y): HA 4.104 4.104 4.166 -0.062 RESID 51 (Y): CA 61.850 61.850 61.877 -0.027 RESID 51 (Y): CB 38.107 38.107 38.209 -0.102 RESID 51 (Y): H 7.752 7.752 7.444 0.308 RESID 52 (I): N 118.393 118.393 117.408 0.985 RESID 52 (I): HA 3.290 3.290 3.622 -0.332 RESID 52 (I): CA 65.470 65.470 64.846 0.624 RESID 52 (I): CB 38.549 38.549 37.384 1.165 RESID 52 (I): H 8.402 8.402 7.884 0.518 RESID 53 (R): N 121.409 121.409 121.041 0.368 RESID 53 (R): HA 3.921 3.921 4.000 -0.079 RESID 53 (R): CA 59.481 59.481 60.057 -0.576 RESID 53 (R): CB 30.291 30.291 30.162 0.129 RESID 53 (R): H 7.845 7.845 7.573 0.272 RESID 54 (D): N 120.002 120.002 117.177 2.825 RESID 54 (D): HA 4.319 4.319 4.425 -0.106 RESID 54 (D): CA 57.041 57.041 56.182 0.859 RESID 54 (D): CB 40.044 40.044 40.429 -0.385 RESID 54 (D): H 8.754 8.754 7.671 1.083 RESID 55 (E): N 117.526 117.526 119.554 -2.028 RESID 55 (E): HA 4.238 4.238 4.027 0.211 RESID 55 (E): CA 56.850 56.850 58.087 -1.237 RESID 55 (E): CB 29.347 29.347 29.750 -0.403 RESID 55 (E): H 8.689 8.689 7.905 0.784 RESID 56 (M): N 113.939 113.939 115.815 -1.876 RESID 56 (M): HA 4.563 4.563 4.565 -0.002 RESID 56 (M): CA 55.501 55.501 55.022 0.479 RESID 56 (M): CB 34.083 34.083 34.010 0.073 RESID 56 (M): H 7.483 7.483 7.862 -0.379 RESID 57 (G): N 107.886 107.886 106.780 1.106 RESID 57 (G): CA 46.518 46.518 45.244 1.274 RESID 57 (G): H 7.285 7.285 7.740 -0.455 RESID 58 (V): N 116.975 116.975 122.593 -5.618 RESID 58 (V): HA 4.298 4.298 4.232 0.066 RESID 58 (V): CA 60.349 60.349 60.905 -0.556 RESID 58 (V): CB 34.850 34.850 32.141 2.709 RESID 58 (V): H 6.970 6.970 7.672 -0.702 RESID 59 (S): N 122.225 122.225 121.561 0.664 RESID 59 (S): HA 4.452 4.452 4.580 -0.128 RESID 59 (S): CA 56.717 56.717 56.284 0.433 RESID 59 (S): CB 63.079 63.079 63.950 -0.871 RESID 59 (S): H 8.617 8.617 8.358 0.259 RESID 60 (I): N 128.255 128.255 126.513 1.742 RESID 60 (I): HA 4.014 4.014 4.135 -0.121 RESID 60 (I): CA 58.240 58.240 59.624 -1.384 RESID 60 (I): CB 38.181 38.181 36.629 1.552 RESID 60 (I): H 8.283 8.283 8.417 -0.134 RESID 61 (P): HA 4.497 4.497 4.520 -0.023 RESID 61 (P): CA 62.319 62.319 62.306 0.013 RESID 61 (P): CB 32.455 32.455 32.274 0.181 RESID 62 (S): HA 4.050 4.050 4.262 -0.212 RESID 62 (S): CA 61.431 61.431 61.578 -0.147 RESID 62 (S): CB 62.568 62.568 62.468 0.100 RESID 63 (T): N 109.974 109.974 116.696 -6.722 RESID 63 (T): HA 4.080 4.080 4.224 -0.144 RESID 63 (T): CA 62.886 62.886 63.852 -0.966 RESID 63 (T): CB 69.356 69.356 68.792 0.564 RESID 63 (T): H 7.299 7.299 8.174 -0.875 RESID 64 (H): N 121.991 121.991 116.529 5.462 RESID 64 (H): HA 4.485 4.485 4.137 0.348 RESID 64 (H): CA 56.238 56.238 53.551 2.687 RESID 64 (H): CB 29.810 29.810 29.635 0.175 RESID 64 (H): H 8.133 8.133 7.672 0.461 RESID 65 (I): N 118.210 118.210 121.589 -3.379 RESID 65 (I): HA 4.166 4.166 4.591 -0.425 RESID 65 (I): CA 60.571 60.571 60.242 0.329 RESID 65 (I): CB 35.627 35.627 35.549 0.078 RESID 65 (I): H 7.200 7.200 7.335 -0.135 RESID 66 (T): N 114.063 114.063 119.897 -5.834 RESID 66 (T): HA 4.587 4.587 4.671 -0.084 RESID 66 (T): CA 59.881 59.881 59.856 0.025 RESID 66 (T): CB 70.649 70.649 71.344 -0.695 RESID 66 (T): H 7.873 7.873 7.963 -0.090 RESID 67 (G): N 109.409 109.409 109.285 0.124 RESID 67 (G): CA 47.200 47.200 47.063 0.137 RESID 67 (G): H 8.698 8.698 8.829 -0.131 RESID 68 (K): N 118.675 118.675 119.190 -0.515 RESID 68 (K): HA 3.848 3.848 3.927 -0.079 RESID 68 (K): CA 58.537 58.537 58.202 0.335 RESID 68 (K): CB 32.307 32.307 31.833 0.474 RESID 68 (K): H 7.962 7.962 7.605 0.357 RESID 69 (Y): N 115.372 115.372 115.777 -0.405 RESID 69 (Y): HA 4.212 4.212 4.312 -0.100 RESID 69 (Y): CA 59.126 59.126 60.171 -1.045 RESID 69 (Y): CB 38.559 38.559 39.375 -0.816 RESID 69 (Y): H 6.844 6.844 7.517 -0.673 RESID 70 (F): N 112.395 112.395 115.785 -3.390 RESID 70 (F): HA 4.624 4.624 4.642 -0.018 RESID 70 (F): CA 56.990 56.990 59.017 -2.027 RESID 70 (F): CB 40.268 40.268 38.444 1.824 RESID 70 (F): H 7.369 7.369 7.774 -0.405 RESID 71 (K): N 113.617 113.617 118.743 -5.126 RESID 71 (K): HA 3.873 3.873 4.051 -0.177 RESID 71 (K): CA 59.617 59.617 59.579 0.038 RESID 71 (K): CB 33.055 33.055 32.775 0.280 RESID 71 (K): H 6.933 6.933 7.791 -0.858 RESID 72 (D): N 110.487 110.487 113.356 -2.869 RESID 72 (D): HA 4.439 4.439 4.966 -0.527 RESID 72 (D): CA 52.451 52.451 52.522 -0.071 RESID 72 (D): CB 42.251 42.251 43.815 -1.564 RESID 72 (D): H 7.360 7.360 7.515 -0.155 RESID 73 (L): N 120.275 120.275 122.080 -1.805 RESID 73 (L): HA 3.912 3.912 4.172 -0.260 RESID 73 (L): CA 58.090 58.090 57.370 0.720 RESID 73 (L): CB 42.519 42.519 42.549 -0.030 RESID 73 (L): H 9.970 9.970 8.564 1.406 RESID 74 (N): N 119.475 119.475 117.860 1.615 RESID 74 (N): HA 4.402 4.402 4.460 -0.058 RESID 74 (N): CA 56.228 56.228 55.791 0.437 RESID 74 (N): CB 37.531 37.531 37.653 -0.122 RESID 74 (N): H 7.879 7.879 8.127 -0.248 RESID 75 (A): N 125.108 125.108 122.043 3.065 RESID 75 (A): HA 4.096 4.096 4.039 0.057 RESID 75 (A): CA 55.365 55.365 54.569 0.796 RESID 75 (A): CB 18.549 18.549 18.600 -0.051 RESID 75 (A): H 8.940 8.940 7.859 1.081 RESID 76 (I): N 119.521 119.521 118.705 0.816 RESID 76 (I): HA 3.605 3.605 3.674 -0.069 RESID 76 (I): CA 65.196 65.196 64.455 0.741 RESID 76 (I): CB 38.953 38.953 37.877 1.077 RESID 76 (I): H 8.373 8.373 7.902 0.471 RESID 77 (S): N 114.069 114.069 116.372 -2.303 RESID 77 (S): HA 3.876 3.876 4.223 -0.347 RESID 77 (S): CA 62.645 62.645 61.463 1.182 RESID 77 (S): CB 62.871 62.871 62.627 0.244 RESID 77 (S): H 8.229 8.229 8.689 -0.460 RESID 78 (R): N 121.691 121.691 121.146 0.545 RESID 78 (R): HA 4.127 4.127 4.510 -0.383 RESID 78 (R): CA 59.317 59.317 57.757 1.560 RESID 78 (R): CB 29.779 29.779 29.638 0.141 RESID 78 (R): H 8.066 8.066 7.687 0.379 RESID 79 (T): N 119.001 119.001 117.697 1.304 RESID 79 (T): HA 4.522 4.522 4.227 0.295 RESID 79 (T): CA 68.228 68.228 66.865 1.363 RESID 79 (T): CB 67.245 67.245 69.016 -1.771 RESID 79 (T): H 8.358 8.358 7.869 0.489 RESID 80 (V): N 120.664 120.664 121.531 -0.867 RESID 80 (V): HA 3.339 3.339 3.749 -0.410 RESID 80 (V): CA 67.555 67.555 65.651 1.904 RESID 80 (V): CB 31.461 31.461 31.779 -0.318 RESID 80 (V): H 8.242 8.242 8.121 0.121 RESID 81 (E): N 118.095 118.095 118.562 -0.467 RESID 81 (E): HA 3.942 3.942 4.037 -0.095 RESID 81 (E): CA 59.657 59.657 58.973 0.684 RESID 81 (E): CB 29.806 29.806 29.162 0.644 RESID 81 (E): H 8.299 8.299 7.904 0.395 RESID 82 (Q): N 119.961 119.961 120.109 -0.148 RESID 82 (Q): HA 4.113 4.113 4.131 -0.018 RESID 82 (Q): CA 58.915 58.915 58.370 0.545 RESID 82 (Q): CB 28.118 28.118 28.372 -0.254 RESID 82 (Q): H 8.436 8.436 7.637 0.799 RESID 83 (L): N 119.917 119.917 120.715 -0.798 RESID 83 (L): HA 4.073 4.073 4.077 -0.004 RESID 83 (L): CA 57.370 57.370 57.278 0.092 RESID 83 (L): CB 41.645 41.645 41.663 -0.018 RESID 83 (L): H 8.135 8.135 7.850 0.285 RESID 84 (K): N 121.078 121.078 119.178 1.900 RESID 84 (K): HA 3.950 3.950 3.950 -0.000 RESID 84 (K): CA 59.323 59.323 59.426 -0.103 RESID 84 (K): CB 32.272 32.272 32.168 0.104 RESID 84 (K): H 8.375 8.375 7.519 0.856 RESID 85 (A): N 122.166 122.166 121.190 0.976 RESID 85 (A): HA 4.191 4.191 4.213 -0.022 RESID 85 (A): CA 54.383 54.383 54.349 0.034 RESID 85 (A): CB 18.148 18.148 18.689 -0.541 RESID 85 (A): H 7.838 7.838 7.941 -0.103 RESID 86 (E): N 117.844 117.844 116.711 1.133 RESID 86 (E): HA 4.115 4.115 4.122 -0.007 RESID 86 (E): CA 58.507 58.507 58.525 -0.018 RESID 86 (E): CB 29.855 29.855 30.039 -0.184 RESID 86 (E): H 8.052 8.052 8.223 -0.171 RESID 87 (S): N 114.813 114.813 113.570 1.243 RESID 87 (S): HA 4.359 4.359 4.398 -0.039 RESID 87 (S): CA 59.758 59.758 58.158 1.600 RESID 87 (S): CB 63.477 63.477 63.826 -0.349 RESID 87 (S): H 7.907 7.907 7.889 0.018 RESID 88 (A): N 124.300 124.300 125.115 -0.815 RESID 88 (A): HA 4.282 4.282 4.201 0.081 RESID 88 (A): CA 53.054 53.054 52.667 0.387 RESID 88 (A): CB 18.741 18.741 18.877 -0.136 RESID 88 (A): H 7.816 7.816 7.336 0.480 RESID 89 (L): N 119.440 119.440 121.084 -1.644 RESID 89 (L): HA 4.219 4.219 4.230 -0.011 RESID 89 (L): CA 55.647 55.647 55.615 0.032 RESID 89 (L): CB 42.164 42.164 41.581 0.584 RESID 89 (L): H 7.762 7.762 8.492 -0.730 N HA C CA CB H RESID 3 (G): 0.582 ----- ----- 0.179 ----- 0.150 RESID 4 (E): -1.602 0.264 ----- -0.859 0.431 0.124 RESID 5 (E): 1.992 0.152 ----- -0.741 0.053 0.115 RESID 6 (V): 5.223 -0.422 ----- 1.621 0.026 0.525 RESID 7 (K): -2.002 -0.095 ----- 0.195 -0.117 0.007 RESID 8 (E): -0.639 0.234 ----- -0.659 0.137 0.093 RESID 9 (K): -0.086 -0.099 ----- 0.884 0.213 0.610 RESID 10 (I): 1.571 0.000 ----- 2.066 0.754 0.407 RESID 11 (R): 1.403 -0.604 ----- 2.533 0.838 1.178 RESID 12 (R): -4.663 -0.129 ----- 0.468 0.122 -0.299 RESID 13 (Y): -0.965 -0.134 ----- 1.012 0.920 -0.266 RESID 14 (I): -1.259 -0.022 ----- 0.710 0.063 1.242 RESID 15 (M): -1.069 -0.091 ----- 0.493 1.394 0.253 RESID 16 (E): -2.223 -0.250 ----- -0.056 0.469 0.393 RESID 17 (D): -1.423 0.034 ----- -0.349 0.810 0.214 RESID 18 (L): -4.669 0.400 ----- -1.021 -0.619 -0.269 RESID 19 (I): 4.550 -0.143 ----- 2.396 -1.297 -0.211 RESID 20 (G): 1.195 ----- ----- -0.067 ----- 0.393 RESID 21 (P): ----- -0.023 ----- 0.284 0.079 ----- RESID 22 (S): -1.488 -0.101 ----- 2.612 1.407 0.232 RESID 23 (A): 0.057 0.012 ----- 0.659 0.259 0.660 RESID 24 (K): -5.985 0.006 ----- 0.174 1.659 -0.292 RESID 25 (E): -1.713 0.076 ----- -0.292 0.858 0.295 RESID 26 (D): -0.594 0.147 ----- -2.027 0.055 -0.513 RESID 27 (E): 0.538 -0.155 ----- 0.055 0.545 0.042 RESID 28 (L): -0.188 0.439 ----- -0.556 0.485 0.187 RESID 29 (D): 4.906 0.134 ----- 0.070 -0.551 1.256 RESID 30 (D): 0.400 -0.146 ----- 1.035 -1.176 -0.149 RESID 31 (Q): -4.515 -0.195 ----- 0.023 0.454 0.448 RESID 32 (T): 3.968 -0.327 ----- 2.416 0.595 0.567 RESID 33 (P): ----- 0.102 ----- -1.031 -1.925 ----- RESID 34 (L): 0.920 -0.089 ----- -0.383 0.876 -0.648 RESID 35 (L): -0.852 0.299 ----- -0.989 0.685 0.438 RESID 36 (E): 1.609 -0.038 ----- -0.114 -0.222 -0.546 RESID 37 (W): -3.272 0.209 ----- -1.149 -0.023 0.334 RESID 38 (G): -0.668 ----- ----- -0.137 ----- 0.059 RESID 39 (I): 2.357 -0.127 ----- 0.218 -0.051 -0.336 RESID 40 (L): -1.877 0.326 ----- -1.865 -0.484 -0.027 RESID 41 (N): -4.315 -0.397 ----- -2.142 -2.217 -0.669 RESID 42 (S): -0.802 -0.591 ----- 1.232 1.994 0.732 RESID 43 (M): -1.205 0.194 ----- -0.028 1.083 -0.048 RESID 44 (N): 3.457 0.028 ----- -0.120 0.044 -0.162 RESID 45 (I): 0.640 -0.035 ----- 1.282 -0.065 0.839 RESID 46 (V): 1.361 -0.010 ----- 0.783 0.654 -0.238 RESID 47 (K): -0.582 -0.259 ----- 1.234 0.070 -0.236 RESID 48 (L): -0.166 -0.078 ----- 0.338 0.308 0.376 RESID 49 (M): -0.068 -0.203 ----- 0.583 0.722 1.145 RESID 50 (V): 4.728 -0.254 ----- 1.565 0.071 0.673 RESID 51 (Y): -0.475 -0.062 ----- -0.027 -0.102 0.308 RESID 52 (I): 0.985 -0.332 ----- 0.624 1.165 0.518 RESID 53 (R): 0.368 -0.079 ----- -0.576 0.129 0.272 RESID 54 (D): 2.825 -0.106 ----- 0.859 -0.385 1.083 RESID 55 (E): -2.028 0.211 ----- -1.237 -0.403 0.784 RESID 56 (M): -1.876 -0.002 ----- 0.479 0.073 -0.379 RESID 57 (G): 1.106 ----- ----- 1.274 ----- -0.455 RESID 58 (V): -5.618 0.066 ----- -0.556 2.709 -0.702 RESID 59 (S): 0.664 -0.128 ----- 0.433 -0.871 0.259 RESID 60 (I): 1.742 -0.121 ----- -1.384 1.552 -0.134 RESID 61 (P): ----- -0.023 ----- 0.013 0.181 ----- RESID 62 (S): ----- -0.212 ----- -0.147 0.100 ----- RESID 63 (T): -6.722 -0.144 ----- -0.966 0.564 -0.875 RESID 64 (H): 5.462 0.348 ----- 2.687 0.175 0.461 RESID 65 (I): -3.379 -0.425 ----- 0.329 0.078 -0.135 RESID 66 (T): -5.834 -0.084 ----- 0.025 -0.695 -0.090 RESID 67 (G): 0.124 ----- ----- 0.137 ----- -0.131 RESID 68 (K): -0.515 -0.079 ----- 0.335 0.474 0.357 RESID 69 (Y): -0.405 -0.100 ----- -1.045 -0.816 -0.673 RESID 70 (F): -3.390 -0.018 ----- -2.027 1.824 -0.405 RESID 71 (K): -5.126 -0.177 ----- 0.038 0.280 -0.858 RESID 72 (D): -2.869 -0.527 ----- -0.071 -1.564 -0.155 RESID 73 (L): -1.805 -0.260 ----- 0.720 -0.030 1.406 RESID 74 (N): 1.615 -0.058 ----- 0.437 -0.122 -0.248 RESID 75 (A): 3.065 0.057 ----- 0.796 -0.051 1.081 RESID 76 (I): 0.816 -0.069 ----- 0.741 1.077 0.471 RESID 77 (S): -2.303 -0.347 ----- 1.182 0.244 -0.460 RESID 78 (R): 0.545 -0.383 ----- 1.560 0.141 0.379 RESID 79 (T): 1.304 0.295 ----- 1.363 -1.771 0.489 RESID 80 (V): -0.867 -0.410 ----- 1.904 -0.318 0.121 RESID 81 (E): -0.467 -0.095 ----- 0.684 0.644 0.395 RESID 82 (Q): -0.148 -0.018 ----- 0.545 -0.254 0.799 RESID 83 (L): -0.798 -0.004 ----- 0.092 -0.018 0.285 RESID 84 (K): 1.900 -0.000 ----- -0.103 0.104 0.856 RESID 85 (A): 0.976 -0.022 ----- 0.034 -0.541 -0.103 RESID 86 (E): 1.133 -0.007 ----- -0.018 -0.184 -0.171 RESID 87 (S): 1.243 -0.039 ----- 1.600 -0.349 0.018 RESID 88 (A): -0.815 0.081 ----- 0.387 -0.136 0.480 RESID 89 (L): -1.644 -0.011 ----- 0.032 0.584 -0.730 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 83 Average Difference: 0.345 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 93 Average Difference: 0.044 +/- 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: 1.061 ppm Count: 88 Average Difference: -0.272 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 83 Average Difference: -0.136 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 83 Average Difference: -0.159 +/- 0.524 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.731 -0.028 RESID 2 (D): CA 54.038 54.038 53.739 0.299 RESID 2 (D): CB 41.540 41.540 41.478 0.062 RESID 3 (G): N 109.391 109.391 105.856 3.535 RESID 3 (G): CA 46.637 46.637 45.278 1.359 RESID 3 (G): H 8.713 8.713 8.490 0.223 RESID 4 (E): N 120.625 120.625 121.041 -0.416 RESID 4 (E): HA 4.200 4.200 4.295 -0.095 RESID 4 (E): CA 58.109 58.109 58.697 -0.588 RESID 4 (E): CB 29.787 29.787 29.593 0.194 RESID 4 (E): H 8.276 8.276 8.763 -0.487 RESID 5 (E): N 121.687 121.687 119.891 1.796 RESID 5 (E): HA 4.174 4.174 4.134 0.040 RESID 5 (E): CA 58.620 58.620 59.174 -0.554 RESID 5 (E): CB 29.819 29.819 29.573 0.246 RESID 5 (E): H 8.253 8.253 7.951 0.302 RESID 6 (V): N 120.224 120.224 117.024 3.200 RESID 6 (V): HA 3.592 3.592 3.680 -0.088 RESID 6 (V): CA 66.608 66.608 66.514 0.094 RESID 6 (V): CB 32.019 32.019 31.137 0.883 RESID 6 (V): H 8.141 8.141 8.451 -0.310 RESID 7 (K): N 118.695 118.695 120.798 -2.103 RESID 7 (K): HA 3.773 3.773 3.986 -0.213 RESID 7 (K): CA 60.822 60.822 59.917 0.905 RESID 7 (K): CB 32.270 32.270 32.225 0.045 RESID 7 (K): H 8.094 8.094 7.583 0.511 RESID 8 (E): N 117.160 117.160 118.091 -0.931 RESID 8 (E): HA 4.173 4.173 3.984 0.189 RESID 8 (E): CA 58.823 58.823 59.229 -0.406 RESID 8 (E): CB 29.145 29.145 28.942 0.203 RESID 8 (E): H 7.872 7.872 8.215 -0.343 RESID 9 (K): N 119.680 119.680 120.318 -0.638 RESID 9 (K): HA 4.073 4.073 4.116 -0.043 RESID 9 (K): CA 59.881 59.881 59.595 0.286 RESID 9 (K): CB 32.425 32.425 32.449 -0.024 RESID 9 (K): H 8.099 8.099 7.415 0.684 RESID 10 (I): N 119.485 119.485 120.404 -0.919 RESID 10 (I): HA 3.707 3.707 3.727 -0.020 RESID 10 (I): CA 65.313 65.313 63.881 1.432 RESID 10 (I): CB 37.492 37.492 36.661 0.831 RESID 10 (I): H 8.206 8.206 7.880 0.326 RESID 11 (R): N 121.174 121.174 119.297 1.877 RESID 11 (R): HA 3.607 3.607 3.998 -0.391 RESID 11 (R): CA 60.538 60.538 58.991 1.547 RESID 11 (R): CB 30.469 30.469 29.478 0.991 RESID 11 (R): H 8.842 8.842 8.232 0.610 RESID 12 (R): N 116.572 116.572 119.571 -2.999 RESID 12 (R): HA 3.939 3.939 4.119 -0.180 RESID 12 (R): CA 59.128 59.128 58.611 0.517 RESID 12 (R): CB 29.488 29.488 29.613 -0.125 RESID 12 (R): H 8.120 8.120 8.086 0.034 RESID 13 (Y): N 120.022 120.022 122.203 -2.181 RESID 13 (Y): HA 4.045 4.045 4.244 -0.199 RESID 13 (Y): CA 61.862 61.862 60.770 1.092 RESID 13 (Y): CB 38.450 38.450 38.051 0.399 RESID 13 (Y): H 7.742 7.742 8.083 -0.341 RESID 14 (I): N 117.773 117.773 119.640 -1.867 RESID 14 (I): HA 3.231 3.231 3.384 -0.153 RESID 14 (I): CA 65.782 65.782 64.145 1.637 RESID 14 (I): CB 37.783 37.783 36.824 0.959 RESID 14 (I): H 8.460 8.460 8.011 0.449 RESID 15 (M): N 116.188 116.188 118.299 -2.111 RESID 15 (M): HA 3.937 3.937 3.952 -0.015 RESID 15 (M): CA 59.310 59.310 58.995 0.315 RESID 15 (M): CB 32.886 32.886 31.691 1.195 RESID 15 (M): H 8.256 8.256 7.795 0.461 RESID 16 (E): N 116.424 116.424 118.277 -1.853 RESID 16 (E): HA 3.978 3.978 4.055 -0.077 RESID 16 (E): CA 58.739 58.739 59.125 -0.386 RESID 16 (E): CB 30.097 30.097 29.806 0.291 RESID 16 (E): H 8.618 8.618 8.217 0.401 RESID 17 (D): N 116.993 116.993 118.316 -1.323 RESID 17 (D): HA 4.591 4.591 4.489 0.102 RESID 17 (D): CA 55.448 55.448 56.646 -1.198 RESID 17 (D): CB 42.633 42.633 40.633 2.001 RESID 17 (D): H 8.109 8.109 7.780 0.329 RESID 18 (L): N 115.680 115.680 119.493 -3.813 RESID 18 (L): HA 4.484 4.484 4.036 0.448 RESID 18 (L): CA 56.053 56.053 56.128 -0.075 RESID 18 (L): CB 41.055 41.055 41.511 -0.456 RESID 18 (L): H 7.148 7.148 7.345 -0.197 RESID 19 (I): N 120.752 120.752 115.268 5.484 RESID 19 (I): HA 3.968 3.968 3.819 0.149 RESID 19 (I): CA 63.773 63.773 62.191 1.581 RESID 19 (I): CB 37.956 37.956 38.863 -0.907 RESID 19 (I): H 8.019 8.019 7.963 0.056 RESID 20 (G): N 108.656 108.656 106.159 2.497 RESID 20 (G): CA 44.549 44.549 44.673 -0.124 RESID 20 (G): H 8.119 8.119 7.431 0.688 RESID 21 (P): HA 4.379 4.379 4.339 0.040 RESID 21 (P): CA 64.363 64.363 64.317 0.046 RESID 21 (P): CB 31.995 31.995 31.523 0.471 RESID 22 (S): N 114.216 114.216 113.907 0.309 RESID 22 (S): HA 4.391 4.391 4.451 -0.060 RESID 22 (S): CA 58.868 58.868 57.554 1.314 RESID 22 (S): CB 63.563 63.563 62.902 0.661 RESID 22 (S): H 8.277 8.277 8.216 0.061 RESID 23 (A): N 125.173 125.173 125.767 -0.594 RESID 23 (A): HA 4.247 4.247 4.135 0.112 RESID 23 (A): CA 52.769 52.769 52.440 0.329 RESID 23 (A): CB 19.303 19.303 18.407 0.896 RESID 23 (A): H 8.041 8.041 7.485 0.556 RESID 24 (K): N 120.879 120.879 126.664 -5.785 RESID 24 (K): HA 4.342 4.342 4.485 -0.143 RESID 24 (K): CA 55.878 55.878 55.564 0.314 RESID 24 (K): CB 33.158 33.158 32.295 0.863 RESID 24 (K): H 8.308 8.308 7.990 0.318 RESID 25 (E): N 121.217 121.217 125.723 -4.506 RESID 25 (E): HA 4.104 4.104 4.012 0.092 RESID 25 (E): CA 57.857 57.857 58.800 -0.943 RESID 25 (E): CB 29.752 29.752 29.179 0.573 RESID 25 (E): H 8.569 8.569 9.072 -0.503 RESID 26 (D): N 117.118 117.118 119.304 -2.186 RESID 26 (D): HA 4.566 4.566 4.481 0.085 RESID 26 (D): CA 54.021 54.021 56.201 -2.180 RESID 26 (D): CB 40.687 40.687 40.184 0.503 RESID 26 (D): H 8.133 8.133 8.388 -0.255 RESID 27 (E): N 118.961 118.961 116.955 2.006 RESID 27 (E): HA 4.235 4.235 4.549 -0.314 RESID 27 (E): CA 56.646 56.646 56.211 0.435 RESID 27 (E): CB 30.661 30.661 30.127 0.534 RESID 27 (E): H 7.854 7.854 7.872 -0.018 RESID 28 (L): N 121.737 121.737 122.188 -0.451 RESID 28 (L): HA 4.558 4.558 4.248 0.310 RESID 28 (L): CA 54.446 54.446 54.911 -0.465 RESID 28 (L): CB 43.272 43.272 41.458 1.814 RESID 28 (L): H 7.668 7.668 7.344 0.324 RESID 29 (D): N 126.728 126.728 125.411 1.317 RESID 29 (D): HA 4.813 4.813 4.752 0.061 RESID 29 (D): CA 52.808 52.808 53.308 -0.500 RESID 29 (D): CB 43.104 43.104 43.934 -0.830 RESID 29 (D): H 8.945 8.945 7.944 1.001 RESID 30 (D): N 120.298 120.298 120.895 -0.597 RESID 30 (D): HA 4.244 4.244 4.371 -0.127 RESID 30 (D): CA 57.353 57.353 57.464 -0.111 RESID 30 (D): CB 40.143 40.143 41.091 -0.948 RESID 30 (D): H 8.493 8.493 8.609 -0.116 RESID 31 (Q): N 111.146 111.146 115.951 -4.805 RESID 31 (Q): HA 4.580 4.580 4.628 -0.048 RESID 31 (Q): CA 54.449 54.449 55.523 -1.074 RESID 31 (Q): CB 30.030 30.030 29.359 0.671 RESID 31 (Q): H 8.231 8.231 7.825 0.406 RESID 32 (T): N 123.365 123.365 119.557 3.808 RESID 32 (T): HA 3.851 3.851 4.048 -0.197 RESID 32 (T): CA 62.779 62.779 61.751 1.028 RESID 32 (T): CB 69.835 69.835 68.438 1.397 RESID 32 (T): H 7.657 7.657 7.177 0.480 RESID 33 (P): HA 4.827 4.827 4.538 0.289 RESID 33 (P): CA 61.776 61.776 62.821 -1.045 RESID 33 (P): CB 29.884 29.884 31.794 -1.910 RESID 34 (L): N 126.593 126.593 125.210 1.383 RESID 34 (L): HA 3.820 3.820 3.884 -0.064 RESID 34 (L): CA 57.775 57.775 58.067 -0.292 RESID 34 (L): CB 42.523 42.523 41.753 0.770 RESID 34 (L): H 7.977 7.977 8.394 -0.417 RESID 35 (L): N 117.797 117.797 118.743 -0.946 RESID 35 (L): HA 4.514 4.514 4.007 0.507 RESID 35 (L): CA 56.542 56.542 57.632 -1.090 RESID 35 (L): CB 41.282 41.282 41.575 -0.293 RESID 35 (L): H 8.186 8.186 7.669 0.517 RESID 36 (E): N 121.387 121.387 119.625 1.762 RESID 36 (E): HA 4.108 4.108 4.169 -0.061 RESID 36 (E): CA 59.084 59.084 59.128 -0.044 RESID 36 (E): CB 29.515 29.515 29.738 -0.223 RESID 36 (E): H 7.856 7.856 8.405 -0.549 RESID 37 (W): N 115.386 115.386 118.372 -2.986 RESID 37 (W): HA 4.935 4.935 4.728 0.207 RESID 37 (W): CA 56.067 56.067 57.306 -1.239 RESID 37 (W): CB 29.021 29.021 29.308 -0.287 RESID 37 (W): H 8.167 8.167 7.845 0.322 RESID 38 (G): N 106.787 106.787 107.015 -0.228 RESID 38 (G): CA 46.211 46.211 45.902 0.309 RESID 38 (G): H 7.699 7.699 7.638 0.060 RESID 39 (I): N 120.588 120.588 118.266 2.322 RESID 39 (I): HA 3.754 3.754 3.957 -0.203 RESID 39 (I): CA 63.883 63.883 63.065 0.818 RESID 39 (I): CB 38.526 38.526 38.576 -0.050 RESID 39 (I): H 7.681 7.681 8.098 -0.417 RESID 40 (L): N 115.099 115.099 118.529 -3.430 RESID 40 (L): HA 4.917 4.917 4.448 0.469 RESID 40 (L): CA 52.268 52.268 53.953 -1.685 RESID 40 (L): CB 43.163 43.163 43.406 -0.243 RESID 40 (L): H 7.307 7.307 7.311 -0.004 RESID 41 (N): N 117.194 117.194 119.142 -1.948 RESID 41 (N): HA 4.586 4.586 4.839 -0.253 RESID 41 (N): CA 51.909 51.909 54.496 -2.587 RESID 41 (N): CB 39.768 39.768 40.741 -0.973 RESID 41 (N): H 8.416 8.416 9.032 -0.616 RESID 42 (S): N 113.273 113.273 114.093 -0.820 RESID 42 (S): HA 4.101 4.101 4.639 -0.538 RESID 42 (S): CA 61.028 61.028 59.559 1.468 RESID 42 (S): CB 65.688 65.688 63.486 2.202 RESID 42 (S): H 9.113 9.113 8.582 0.531 RESID 43 (M): N 118.824 118.824 120.078 -1.254 RESID 43 (M): HA 4.439 4.439 4.381 0.058 RESID 43 (M): CA 57.210 57.210 56.462 0.748 RESID 43 (M): CB 32.468 32.468 31.929 0.539 RESID 43 (M): H 8.265 8.265 8.426 -0.161 RESID 44 (N): N 117.935 117.935 115.124 2.811 RESID 44 (N): HA 4.676 4.676 4.589 0.087 RESID 44 (N): CA 53.901 53.901 54.455 -0.553 RESID 44 (N): CB 38.401 38.401 37.489 0.912 RESID 44 (N): H 8.305 8.305 8.393 -0.088 RESID 45 (I): N 122.219 122.219 120.957 1.262 RESID 45 (I): HA 3.771 3.771 3.870 -0.099 RESID 45 (I): CA 64.794 64.794 63.748 1.046 RESID 45 (I): CB 37.720 37.720 37.837 -0.117 RESID 45 (I): H 8.413 8.413 7.424 0.989 RESID 46 (V): N 120.187 120.187 119.375 0.812 RESID 46 (V): HA 3.701 3.701 3.700 0.001 RESID 46 (V): CA 66.237 66.237 66.013 0.224 RESID 46 (V): CB 31.282 31.282 31.011 0.271 RESID 46 (V): H 7.375 7.375 7.857 -0.482 RESID 47 (K): N 118.554 118.554 119.167 -0.613 RESID 47 (K): HA 4.010 4.010 4.209 -0.199 RESID 47 (K): CA 59.961 59.961 58.897 1.064 RESID 47 (K): CB 32.080 32.080 31.936 0.144 RESID 47 (K): H 7.202 7.202 7.464 -0.262 RESID 48 (L): N 119.974 119.974 120.159 -0.185 RESID 48 (L): HA 4.258 4.258 4.261 -0.003 RESID 48 (L): CA 57.647 57.647 57.726 -0.079 RESID 48 (L): CB 41.635 41.635 41.358 0.277 RESID 48 (L): H 7.819 7.819 7.630 0.189 RESID 49 (M): N 118.141 118.141 117.794 0.347 RESID 49 (M): HA 3.921 3.921 4.209 -0.288 RESID 49 (M): CA 60.269 60.269 59.356 0.913 RESID 49 (M): CB 33.073 33.073 32.354 0.719 RESID 49 (M): H 8.568 8.568 7.508 1.060 RESID 50 (V): N 122.433 122.433 118.048 4.385 RESID 50 (V): HA 3.498 3.498 3.817 -0.319 RESID 50 (V): CA 67.110 67.110 65.013 2.097 RESID 50 (V): CB 31.566 31.566 31.893 -0.327 RESID 50 (V): H 8.241 8.241 7.581 0.660 RESID 51 (Y): N 121.373 121.373 121.121 0.252 RESID 51 (Y): HA 4.104 4.104 4.055 0.049 RESID 51 (Y): CA 61.850 61.850 62.322 -0.472 RESID 51 (Y): CB 38.107 38.107 38.398 -0.291 RESID 51 (Y): H 7.752 7.752 7.596 0.156 RESID 52 (I): N 118.393 118.393 118.078 0.315 RESID 52 (I): HA 3.290 3.290 3.812 -0.522 RESID 52 (I): CA 65.470 65.470 64.439 1.031 RESID 52 (I): CB 38.549 38.549 37.653 0.896 RESID 52 (I): H 8.402 8.402 7.878 0.524 RESID 53 (R): N 121.409 121.409 120.354 1.055 RESID 53 (R): HA 3.921 3.921 4.111 -0.190 RESID 53 (R): CA 59.481 59.481 58.330 1.151 RESID 53 (R): CB 30.291 30.291 29.557 0.734 RESID 53 (R): H 7.845 7.845 7.626 0.219 RESID 54 (D): N 120.002 120.002 118.329 1.673 RESID 54 (D): HA 4.319 4.319 4.419 -0.100 RESID 54 (D): CA 57.041 57.041 56.791 0.250 RESID 54 (D): CB 40.044 40.044 41.047 -1.004 RESID 54 (D): H 8.754 8.754 7.791 0.963 RESID 55 (E): N 117.526 117.526 118.362 -0.836 RESID 55 (E): HA 4.238 4.238 4.137 0.101 RESID 55 (E): CA 56.850 56.850 57.706 -0.856 RESID 55 (E): CB 29.347 29.347 29.703 -0.356 RESID 55 (E): H 8.689 8.689 7.900 0.789 RESID 56 (M): N 113.939 113.939 117.828 -3.889 RESID 56 (M): HA 4.563 4.563 4.438 0.125 RESID 56 (M): CA 55.501 55.501 54.683 0.818 RESID 56 (M): CB 34.083 34.083 33.339 0.744 RESID 56 (M): H 7.483 7.483 7.679 -0.196 RESID 57 (G): N 107.886 107.886 107.802 0.084 RESID 57 (G): CA 46.518 46.518 45.216 1.302 RESID 57 (G): H 7.285 7.285 7.956 -0.671 RESID 58 (V): N 116.975 116.975 118.729 -1.754 RESID 58 (V): HA 4.298 4.298 4.460 -0.162 RESID 58 (V): CA 60.349 60.349 59.669 0.680 RESID 58 (V): CB 34.850 34.850 34.035 0.815 RESID 58 (V): H 6.970 6.970 7.503 -0.533 RESID 59 (S): N 122.225 122.225 121.540 0.685 RESID 59 (S): HA 4.452 4.452 4.482 -0.030 RESID 59 (S): CA 56.717 56.717 57.261 -0.544 RESID 59 (S): CB 63.079 63.079 64.282 -1.203 RESID 59 (S): H 8.617 8.617 8.196 0.421 RESID 60 (I): N 128.255 128.255 124.867 3.388 RESID 60 (I): HA 4.014 4.014 4.342 -0.328 RESID 60 (I): CA 58.240 58.240 58.531 -0.291 RESID 60 (I): CB 38.181 38.181 36.552 1.629 RESID 60 (I): H 8.283 8.283 8.328 -0.045 RESID 61 (P): HA 4.497 4.497 4.629 -0.132 RESID 61 (P): CA 62.319 62.319 62.110 0.209 RESID 61 (P): CB 32.455 32.455 32.328 0.127 RESID 62 (S): HA 4.050 4.050 4.205 -0.155 RESID 62 (S): CA 61.431 61.431 61.213 0.218 RESID 62 (S): CB 62.568 62.568 62.706 -0.138 RESID 63 (T): N 109.974 109.974 115.240 -5.266 RESID 63 (T): HA 4.080 4.080 4.310 -0.230 RESID 63 (T): CA 62.886 62.886 63.471 -0.585 RESID 63 (T): CB 69.356 69.356 68.675 0.681 RESID 63 (T): H 7.299 7.299 8.216 -0.917 RESID 64 (H): N 121.991 121.991 117.052 4.939 RESID 64 (H): HA 4.485 4.485 4.955 -0.470 RESID 64 (H): CA 56.238 56.238 53.799 2.439 RESID 64 (H): CB 29.810 29.810 30.274 -0.464 RESID 64 (H): H 8.133 8.133 7.707 0.426 RESID 65 (I): N 118.210 118.210 122.894 -4.684 RESID 65 (I): HA 4.166 4.166 4.357 -0.191 RESID 65 (I): CA 60.571 60.571 59.970 0.601 RESID 65 (I): CB 35.627 35.627 35.258 0.369 RESID 65 (I): H 7.200 7.200 7.513 -0.313 RESID 66 (T): N 114.063 114.063 121.042 -6.979 RESID 66 (T): HA 4.587 4.587 4.606 -0.019 RESID 66 (T): CA 59.881 59.881 60.747 -0.866 RESID 66 (T): CB 70.649 70.649 72.026 -1.377 RESID 66 (T): H 7.873 7.873 7.954 -0.081 RESID 67 (G): N 109.409 109.409 108.709 0.700 RESID 67 (G): CA 47.200 47.200 46.969 0.231 RESID 67 (G): H 8.698 8.698 8.707 -0.009 RESID 68 (K): N 118.675 118.675 121.932 -3.257 RESID 68 (K): HA 3.848 3.848 3.931 -0.083 RESID 68 (K): CA 58.537 58.537 58.488 0.049 RESID 68 (K): CB 32.307 32.307 31.633 0.674 RESID 68 (K): H 7.962 7.962 8.359 -0.397 RESID 69 (Y): N 115.372 115.372 116.270 -0.898 RESID 69 (Y): HA 4.212 4.212 4.481 -0.269 RESID 69 (Y): CA 59.126 59.126 58.345 0.781 RESID 69 (Y): CB 38.559 38.559 39.248 -0.689 RESID 69 (Y): H 6.844 6.844 7.407 -0.563 RESID 70 (F): N 112.395 112.395 116.003 -3.608 RESID 70 (F): HA 4.624 4.624 4.745 -0.121 RESID 70 (F): CA 56.990 56.990 57.783 -0.793 RESID 70 (F): CB 40.268 40.268 38.827 1.441 RESID 70 (F): H 7.369 7.369 7.831 -0.462 RESID 71 (K): N 113.617 113.617 119.885 -6.268 RESID 71 (K): HA 3.873 3.873 4.004 -0.131 RESID 71 (K): CA 59.617 59.617 59.532 0.085 RESID 71 (K): CB 33.055 33.055 32.659 0.396 RESID 71 (K): H 6.933 6.933 8.012 -1.079 RESID 72 (D): N 110.487 110.487 112.121 -1.634 RESID 72 (D): HA 4.439 4.439 4.581 -0.142 RESID 72 (D): CA 52.451 52.451 52.824 -0.373 RESID 72 (D): CB 42.251 42.251 42.506 -0.255 RESID 72 (D): H 7.360 7.360 7.417 -0.057 RESID 73 (L): N 120.275 120.275 120.309 -0.034 RESID 73 (L): HA 3.912 3.912 4.053 -0.141 RESID 73 (L): CA 58.090 58.090 58.397 -0.307 RESID 73 (L): CB 42.519 42.519 42.392 0.127 RESID 73 (L): H 9.970 9.970 8.159 1.811 RESID 74 (N): N 119.475 119.475 117.012 2.463 RESID 74 (N): HA 4.402 4.402 4.462 -0.060 RESID 74 (N): CA 56.228 56.228 55.396 0.832 RESID 74 (N): CB 37.531 37.531 38.054 -0.523 RESID 74 (N): H 7.879 7.879 8.234 -0.355 RESID 75 (A): N 125.108 125.108 122.296 2.812 RESID 75 (A): HA 4.096 4.096 4.049 0.047 RESID 75 (A): CA 55.365 55.365 54.930 0.435 RESID 75 (A): CB 18.549 18.549 18.735 -0.186 RESID 75 (A): H 8.940 8.940 7.578 1.362 RESID 76 (I): N 119.521 119.521 118.216 1.305 RESID 76 (I): HA 3.605 3.605 3.687 -0.082 RESID 76 (I): CA 65.196 65.196 64.624 0.572 RESID 76 (I): CB 38.953 38.953 37.906 1.047 RESID 76 (I): H 8.373 8.373 7.547 0.826 RESID 77 (S): N 114.069 114.069 115.987 -1.918 RESID 77 (S): HA 3.876 3.876 4.143 -0.267 RESID 77 (S): CA 62.645 62.645 61.608 1.038 RESID 77 (S): CB 62.871 62.871 63.043 -0.172 RESID 77 (S): H 8.229 8.229 8.376 -0.147 RESID 78 (R): N 121.691 121.691 121.635 0.056 RESID 78 (R): HA 4.127 4.127 4.237 -0.110 RESID 78 (R): CA 59.317 59.317 58.157 1.160 RESID 78 (R): CB 29.779 29.779 29.529 0.250 RESID 78 (R): H 8.066 8.066 7.600 0.466 RESID 79 (T): N 119.001 119.001 117.694 1.307 RESID 79 (T): HA 4.522 4.522 4.037 0.485 RESID 79 (T): CA 68.228 68.228 67.193 1.035 RESID 79 (T): CB 67.245 67.245 68.399 -1.154 RESID 79 (T): H 8.358 8.358 7.721 0.637 RESID 80 (V): N 120.664 120.664 120.341 0.323 RESID 80 (V): HA 3.339 3.339 3.702 -0.363 RESID 80 (V): CA 67.555 67.555 65.422 2.133 RESID 80 (V): CB 31.461 31.461 31.581 -0.120 RESID 80 (V): H 8.242 8.242 8.272 -0.030 RESID 81 (E): N 118.095 118.095 120.021 -1.926 RESID 81 (E): HA 3.942 3.942 3.970 -0.028 RESID 81 (E): CA 59.657 59.657 59.006 0.651 RESID 81 (E): CB 29.806 29.806 29.024 0.782 RESID 81 (E): H 8.299 8.299 7.713 0.586 RESID 82 (Q): N 119.961 119.961 118.657 1.304 RESID 82 (Q): HA 4.113 4.113 4.056 0.057 RESID 82 (Q): CA 58.915 58.915 58.504 0.411 RESID 82 (Q): CB 28.118 28.118 28.327 -0.209 RESID 82 (Q): H 8.436 8.436 7.806 0.630 RESID 83 (L): N 119.917 119.917 119.738 0.179 RESID 83 (L): HA 4.073 4.073 3.859 0.214 RESID 83 (L): CA 57.370 57.370 58.254 -0.884 RESID 83 (L): CB 41.645 41.645 41.445 0.200 RESID 83 (L): H 8.135 8.135 8.089 0.046 RESID 84 (K): N 121.078 121.078 117.736 3.342 RESID 84 (K): HA 3.950 3.950 3.986 -0.036 RESID 84 (K): CA 59.323 59.323 58.865 0.458 RESID 84 (K): CB 32.272 32.272 32.207 0.065 RESID 84 (K): H 8.375 8.375 7.697 0.678 RESID 85 (A): N 122.166 122.166 120.356 1.810 RESID 85 (A): HA 4.191 4.191 4.160 0.031 RESID 85 (A): CA 54.383 54.383 54.144 0.239 RESID 85 (A): CB 18.148 18.148 18.957 -0.809 RESID 85 (A): H 7.838 7.838 7.793 0.045 RESID 86 (E): N 117.844 117.844 116.911 0.933 RESID 86 (E): HA 4.115 4.115 4.226 -0.111 RESID 86 (E): CA 58.507 58.507 57.464 1.043 RESID 86 (E): CB 29.855 29.855 29.850 0.005 RESID 86 (E): H 8.052 8.052 8.173 -0.121 RESID 87 (S): N 114.813 114.813 114.777 0.036 RESID 87 (S): HA 4.359 4.359 4.398 -0.039 RESID 87 (S): CA 59.758 59.758 58.395 1.363 RESID 87 (S): CB 63.477 63.477 63.718 -0.241 RESID 87 (S): H 7.907 7.907 8.044 -0.137 RESID 88 (A): N 124.300 124.300 123.583 0.717 RESID 88 (A): HA 4.282 4.282 4.167 0.115 RESID 88 (A): CA 53.054 53.054 53.335 -0.281 RESID 88 (A): CB 18.741 18.741 19.370 -0.629 RESID 88 (A): H 7.816 7.816 7.065 0.751 RESID 89 (L): N 119.440 119.440 118.220 1.220 RESID 89 (L): HA 4.219 4.219 4.442 -0.223 RESID 89 (L): CA 55.647 55.647 55.215 0.432 RESID 89 (L): CB 42.164 42.164 41.125 1.039 RESID 89 (L): H 7.762 7.762 8.270 -0.508 N HA C CA CB H RESID 3 (G): 3.535 ----- ----- 1.359 ----- 0.223 RESID 4 (E): -0.416 -0.095 ----- -0.588 0.194 -0.487 RESID 5 (E): 1.796 0.040 ----- -0.554 0.246 0.302 RESID 6 (V): 3.200 -0.088 ----- 0.094 0.883 -0.310 RESID 7 (K): -2.103 -0.213 ----- 0.905 0.045 0.511 RESID 8 (E): -0.931 0.189 ----- -0.406 0.203 -0.343 RESID 9 (K): -0.638 -0.043 ----- 0.286 -0.024 0.684 RESID 10 (I): -0.919 -0.020 ----- 1.432 0.831 0.326 RESID 11 (R): 1.877 -0.391 ----- 1.547 0.991 0.610 RESID 12 (R): -2.999 -0.180 ----- 0.517 -0.125 0.034 RESID 13 (Y): -2.181 -0.199 ----- 1.092 0.399 -0.341 RESID 14 (I): -1.867 -0.153 ----- 1.637 0.959 0.449 RESID 15 (M): -2.111 -0.015 ----- 0.315 1.195 0.461 RESID 16 (E): -1.853 -0.077 ----- -0.386 0.291 0.401 RESID 17 (D): -1.323 0.102 ----- -1.198 2.001 0.329 RESID 18 (L): -3.813 0.448 ----- -0.075 -0.456 -0.197 RESID 19 (I): 5.484 0.149 ----- 1.581 -0.907 0.056 RESID 20 (G): 2.497 ----- ----- -0.124 ----- 0.688 RESID 21 (P): ----- 0.040 ----- 0.046 0.471 ----- RESID 22 (S): 0.309 -0.060 ----- 1.314 0.661 0.061 RESID 23 (A): -0.594 0.112 ----- 0.329 0.896 0.556 RESID 24 (K): -5.785 -0.143 ----- 0.314 0.863 0.318 RESID 25 (E): -4.506 0.092 ----- -0.943 0.573 -0.503 RESID 26 (D): -2.186 0.085 ----- -2.180 0.503 -0.255 RESID 27 (E): 2.006 -0.314 ----- 0.435 0.534 -0.018 RESID 28 (L): -0.451 0.310 ----- -0.465 1.814 0.324 RESID 29 (D): 1.317 0.061 ----- -0.500 -0.830 1.001 RESID 30 (D): -0.597 -0.127 ----- -0.111 -0.948 -0.116 RESID 31 (Q): -4.805 -0.048 ----- -1.074 0.671 0.406 RESID 32 (T): 3.808 -0.197 ----- 1.028 1.397 0.480 RESID 33 (P): ----- 0.289 ----- -1.045 -1.910 ----- RESID 34 (L): 1.383 -0.064 ----- -0.292 0.770 -0.417 RESID 35 (L): -0.946 0.507 ----- -1.090 -0.293 0.517 RESID 36 (E): 1.762 -0.061 ----- -0.044 -0.223 -0.549 RESID 37 (W): -2.986 0.207 ----- -1.239 -0.287 0.322 RESID 38 (G): -0.228 ----- ----- 0.309 ----- 0.060 RESID 39 (I): 2.322 -0.203 ----- 0.818 -0.050 -0.417 RESID 40 (L): -3.430 0.469 ----- -1.685 -0.243 -0.004 RESID 41 (N): -1.948 -0.253 ----- -2.587 -0.973 -0.616 RESID 42 (S): -0.820 -0.538 ----- 1.468 2.202 0.531 RESID 43 (M): -1.254 0.058 ----- 0.748 0.539 -0.161 RESID 44 (N): 2.811 0.087 ----- -0.553 0.912 -0.088 RESID 45 (I): 1.262 -0.099 ----- 1.046 -0.117 0.989 RESID 46 (V): 0.812 0.001 ----- 0.224 0.271 -0.482 RESID 47 (K): -0.613 -0.199 ----- 1.064 0.144 -0.262 RESID 48 (L): -0.185 -0.003 ----- -0.079 0.277 0.189 RESID 49 (M): 0.347 -0.288 ----- 0.913 0.719 1.060 RESID 50 (V): 4.385 -0.319 ----- 2.097 -0.327 0.660 RESID 51 (Y): 0.252 0.049 ----- -0.472 -0.291 0.156 RESID 52 (I): 0.315 -0.522 ----- 1.031 0.896 0.524 RESID 53 (R): 1.055 -0.190 ----- 1.151 0.734 0.219 RESID 54 (D): 1.673 -0.100 ----- 0.250 -1.004 0.963 RESID 55 (E): -0.836 0.101 ----- -0.856 -0.356 0.789 RESID 56 (M): -3.889 0.125 ----- 0.818 0.744 -0.196 RESID 57 (G): 0.084 ----- ----- 1.302 ----- -0.671 RESID 58 (V): -1.754 -0.162 ----- 0.680 0.815 -0.533 RESID 59 (S): 0.685 -0.030 ----- -0.544 -1.203 0.421 RESID 60 (I): 3.388 -0.328 ----- -0.291 1.629 -0.045 RESID 61 (P): ----- -0.132 ----- 0.209 0.127 ----- RESID 62 (S): ----- -0.155 ----- 0.218 -0.138 ----- RESID 63 (T): -5.266 -0.230 ----- -0.585 0.681 -0.917 RESID 64 (H): 4.939 -0.470 ----- 2.439 -0.464 0.426 RESID 65 (I): -4.684 -0.191 ----- 0.601 0.369 -0.313 RESID 66 (T): -6.979 -0.019 ----- -0.866 -1.377 -0.081 RESID 67 (G): 0.700 ----- ----- 0.231 ----- -0.009 RESID 68 (K): -3.257 -0.083 ----- 0.049 0.674 -0.397 RESID 69 (Y): -0.898 -0.269 ----- 0.781 -0.689 -0.563 RESID 70 (F): -3.608 -0.121 ----- -0.793 1.441 -0.462 RESID 71 (K): -6.268 -0.131 ----- 0.085 0.396 -1.079 RESID 72 (D): -1.634 -0.142 ----- -0.373 -0.255 -0.057 RESID 73 (L): -0.034 -0.141 ----- -0.307 0.127 1.811 RESID 74 (N): 2.463 -0.060 ----- 0.832 -0.523 -0.355 RESID 75 (A): 2.812 0.047 ----- 0.435 -0.186 1.362 RESID 76 (I): 1.305 -0.082 ----- 0.572 1.047 0.826 RESID 77 (S): -1.918 -0.267 ----- 1.038 -0.172 -0.147 RESID 78 (R): 0.056 -0.110 ----- 1.160 0.250 0.466 RESID 79 (T): 1.307 0.485 ----- 1.035 -1.154 0.637 RESID 80 (V): 0.323 -0.363 ----- 2.133 -0.120 -0.030 RESID 81 (E): -1.926 -0.028 ----- 0.651 0.782 0.586 RESID 82 (Q): 1.304 0.057 ----- 0.411 -0.209 0.630 RESID 83 (L): 0.179 0.214 ----- -0.884 0.200 0.046 RESID 84 (K): 3.342 -0.036 ----- 0.458 0.065 0.678 RESID 85 (A): 1.810 0.031 ----- 0.239 -0.809 0.045 RESID 86 (E): 0.933 -0.111 ----- 1.043 0.005 -0.121 RESID 87 (S): 0.036 -0.039 ----- 1.363 -0.241 -0.137 RESID 88 (A): 0.717 0.115 ----- -0.281 -0.629 0.751 RESID 89 (L): 1.220 -0.223 ----- 0.432 1.039 -0.508 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 83 Average Difference: 0.285 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 93 Average Difference: 0.032 +/- 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: 0.962 ppm Count: 88 Average Difference: -0.243 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 83 Average Difference: -0.205 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 83 Average Difference: -0.141 +/- 0.527 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.814 -0.111 RESID 2 (D): CA 54.038 54.038 53.822 0.216 RESID 2 (D): CB 41.540 41.540 40.513 1.027 RESID 3 (G): N 109.391 109.391 112.929 -3.538 RESID 3 (G): CA 46.637 46.637 47.319 -0.682 RESID 3 (G): H 8.713 8.713 8.253 0.460 RESID 4 (E): N 120.625 120.625 122.901 -2.276 RESID 4 (E): HA 4.200 4.200 3.938 0.262 RESID 4 (E): CA 58.109 58.109 58.498 -0.389 RESID 4 (E): CB 29.787 29.787 29.283 0.504 RESID 4 (E): H 8.276 8.276 8.172 0.104 RESID 5 (E): N 121.687 121.687 119.705 1.982 RESID 5 (E): HA 4.174 4.174 4.084 0.090 RESID 5 (E): CA 58.620 58.620 59.461 -0.841 RESID 5 (E): CB 29.819 29.819 29.854 -0.035 RESID 5 (E): H 8.253 8.253 8.001 0.252 RESID 6 (V): N 120.224 120.224 115.305 4.919 RESID 6 (V): HA 3.592 3.592 3.929 -0.337 RESID 6 (V): CA 66.608 66.608 64.668 1.940 RESID 6 (V): CB 32.019 32.019 31.263 0.756 RESID 6 (V): H 8.141 8.141 7.541 0.600 RESID 7 (K): N 118.695 118.695 121.476 -2.781 RESID 7 (K): HA 3.773 3.773 3.897 -0.124 RESID 7 (K): CA 60.822 60.822 60.610 0.212 RESID 7 (K): CB 32.270 32.270 32.371 -0.101 RESID 7 (K): H 8.094 8.094 7.569 0.525 RESID 8 (E): N 117.160 117.160 118.034 -0.874 RESID 8 (E): HA 4.173 4.173 4.034 0.139 RESID 8 (E): CA 58.823 58.823 59.261 -0.438 RESID 8 (E): CB 29.145 29.145 29.072 0.073 RESID 8 (E): H 7.872 7.872 7.856 0.016 RESID 9 (K): N 119.680 119.680 119.385 0.295 RESID 9 (K): HA 4.073 4.073 4.143 -0.070 RESID 9 (K): CA 59.881 59.881 59.392 0.489 RESID 9 (K): CB 32.425 32.425 32.345 0.080 RESID 9 (K): H 8.099 8.099 7.627 0.472 RESID 10 (I): N 119.485 119.485 120.003 -0.518 RESID 10 (I): HA 3.707 3.707 3.750 -0.043 RESID 10 (I): CA 65.313 65.313 64.172 1.141 RESID 10 (I): CB 37.492 37.492 37.013 0.479 RESID 10 (I): H 8.206 8.206 7.803 0.403 RESID 11 (R): N 121.174 121.174 118.634 2.540 RESID 11 (R): HA 3.607 3.607 4.201 -0.594 RESID 11 (R): CA 60.538 60.538 57.528 3.010 RESID 11 (R): CB 30.469 30.469 29.622 0.848 RESID 11 (R): H 8.842 8.842 7.506 1.336 RESID 12 (R): N 116.572 116.572 120.836 -4.264 RESID 12 (R): HA 3.939 3.939 4.098 -0.159 RESID 12 (R): CA 59.128 59.128 58.780 0.348 RESID 12 (R): CB 29.488 29.488 29.531 -0.043 RESID 12 (R): H 8.120 8.120 8.590 -0.470 RESID 13 (Y): N 120.022 120.022 121.212 -1.190 RESID 13 (Y): HA 4.045 4.045 4.166 -0.121 RESID 13 (Y): CA 61.862 61.862 60.830 1.032 RESID 13 (Y): CB 38.450 38.450 37.461 0.989 RESID 13 (Y): H 7.742 7.742 8.008 -0.266 RESID 14 (I): N 117.773 117.773 118.845 -1.072 RESID 14 (I): HA 3.231 3.231 3.283 -0.052 RESID 14 (I): CA 65.782 65.782 65.271 0.511 RESID 14 (I): CB 37.783 37.783 37.655 0.128 RESID 14 (I): H 8.460 8.460 7.202 1.258 RESID 15 (M): N 116.188 116.188 117.520 -1.332 RESID 15 (M): HA 3.937 3.937 4.123 -0.186 RESID 15 (M): CA 59.310 59.310 57.021 2.289 RESID 15 (M): CB 32.886 32.886 31.024 1.861 RESID 15 (M): H 8.256 8.256 7.664 0.592 RESID 16 (E): N 116.424 116.424 119.518 -3.094 RESID 16 (E): HA 3.978 3.978 4.044 -0.066 RESID 16 (E): CA 58.739 58.739 59.236 -0.498 RESID 16 (E): CB 30.097 30.097 29.763 0.334 RESID 16 (E): H 8.618 8.618 8.475 0.143 RESID 17 (D): N 116.993 116.993 117.754 -0.761 RESID 17 (D): HA 4.591 4.591 4.498 0.093 RESID 17 (D): CA 55.448 55.448 56.414 -0.966 RESID 17 (D): CB 42.633 42.633 41.081 1.552 RESID 17 (D): H 8.109 8.109 7.817 0.292 RESID 18 (L): N 115.680 115.680 119.671 -3.991 RESID 18 (L): HA 4.484 4.484 4.055 0.429 RESID 18 (L): CA 56.053 56.053 56.684 -0.631 RESID 18 (L): CB 41.055 41.055 41.197 -0.142 RESID 18 (L): H 7.148 7.148 7.422 -0.274 RESID 19 (I): N 120.752 120.752 116.559 4.193 RESID 19 (I): HA 3.968 3.968 3.950 0.018 RESID 19 (I): CA 63.773 63.773 61.960 1.813 RESID 19 (I): CB 37.956 37.956 38.916 -0.960 RESID 19 (I): H 8.019 8.019 8.185 -0.166 RESID 20 (G): N 108.656 108.656 105.650 3.006 RESID 20 (G): CA 44.549 44.549 44.529 0.020 RESID 20 (G): H 8.119 8.119 7.649 0.470 RESID 21 (P): HA 4.379 4.379 4.394 -0.015 RESID 21 (P): CA 64.363 64.363 63.982 0.381 RESID 21 (P): CB 31.995 31.995 31.901 0.094 RESID 22 (S): N 114.216 114.216 115.419 -1.203 RESID 22 (S): HA 4.391 4.391 4.485 -0.094 RESID 22 (S): CA 58.868 58.868 57.631 1.237 RESID 22 (S): CB 63.563 63.563 62.957 0.606 RESID 22 (S): H 8.277 8.277 8.078 0.199 RESID 23 (A): N 125.173 125.173 124.680 0.493 RESID 23 (A): HA 4.247 4.247 4.193 0.054 RESID 23 (A): CA 52.769 52.769 52.815 -0.046 RESID 23 (A): CB 19.303 19.303 19.245 0.058 RESID 23 (A): H 8.041 8.041 7.345 0.696 RESID 24 (K): N 120.879 120.879 125.914 -5.035 RESID 24 (K): HA 4.342 4.342 4.389 -0.047 RESID 24 (K): CA 55.878 55.878 55.302 0.576 RESID 24 (K): CB 33.158 33.158 29.630 3.528 RESID 24 (K): H 8.308 8.308 8.605 -0.297 RESID 25 (E): N 121.217 121.217 120.301 0.916 RESID 25 (E): HA 4.104 4.104 4.005 0.099 RESID 25 (E): CA 57.857 57.857 59.166 -1.309 RESID 25 (E): CB 29.752 29.752 29.290 0.462 RESID 25 (E): H 8.569 8.569 7.836 0.733 RESID 26 (D): N 117.118 117.118 119.233 -2.115 RESID 26 (D): HA 4.566 4.566 4.496 0.070 RESID 26 (D): CA 54.021 54.021 56.482 -2.461 RESID 26 (D): CB 40.687 40.687 40.404 0.283 RESID 26 (D): H 8.133 8.133 8.536 -0.402 RESID 27 (E): N 118.961 118.961 117.002 1.959 RESID 27 (E): HA 4.235 4.235 4.442 -0.207 RESID 27 (E): CA 56.646 56.646 56.007 0.639 RESID 27 (E): CB 30.661 30.661 30.224 0.437 RESID 27 (E): H 7.854 7.854 7.890 -0.036 RESID 28 (L): N 121.737 121.737 121.852 -0.115 RESID 28 (L): HA 4.558 4.558 4.187 0.371 RESID 28 (L): CA 54.446 54.446 54.568 -0.122 RESID 28 (L): CB 43.272 43.272 43.078 0.194 RESID 28 (L): H 7.668 7.668 7.372 0.296 RESID 29 (D): N 126.728 126.728 121.862 4.866 RESID 29 (D): HA 4.813 4.813 4.725 0.088 RESID 29 (D): CA 52.808 52.808 52.672 0.136 RESID 29 (D): CB 43.104 43.104 43.641 -0.536 RESID 29 (D): H 8.945 8.945 7.895 1.050 RESID 30 (D): N 120.298 120.298 119.525 0.773 RESID 30 (D): HA 4.244 4.244 4.388 -0.144 RESID 30 (D): CA 57.353 57.353 56.711 0.642 RESID 30 (D): CB 40.143 40.143 41.569 -1.426 RESID 30 (D): H 8.493 8.493 8.511 -0.018 RESID 31 (Q): N 111.146 111.146 116.576 -5.430 RESID 31 (Q): HA 4.580 4.580 4.662 -0.082 RESID 31 (Q): CA 54.449 54.449 55.584 -1.135 RESID 31 (Q): CB 30.030 30.030 29.528 0.502 RESID 31 (Q): H 8.231 8.231 8.003 0.228 RESID 32 (T): N 123.365 123.365 118.490 4.875 RESID 32 (T): HA 3.851 3.851 4.389 -0.538 RESID 32 (T): CA 62.779 62.779 60.114 2.665 RESID 32 (T): CB 69.835 69.835 68.840 0.995 RESID 32 (T): H 7.657 7.657 7.418 0.239 RESID 33 (P): HA 4.827 4.827 4.507 0.320 RESID 33 (P): CA 61.776 61.776 62.649 -0.873 RESID 33 (P): CB 29.884 29.884 31.960 -2.076 RESID 34 (L): N 126.593 126.593 125.129 1.464 RESID 34 (L): HA 3.820 3.820 4.077 -0.257 RESID 34 (L): CA 57.775 57.775 57.582 0.193 RESID 34 (L): CB 42.523 42.523 40.887 1.636 RESID 34 (L): H 7.977 7.977 8.083 -0.106 RESID 35 (L): N 117.797 117.797 119.631 -1.834 RESID 35 (L): HA 4.514 4.514 4.007 0.507 RESID 35 (L): CA 56.542 56.542 58.107 -1.565 RESID 35 (L): CB 41.282 41.282 41.578 -0.296 RESID 35 (L): H 8.186 8.186 7.522 0.664 RESID 36 (E): N 121.387 121.387 118.405 2.982 RESID 36 (E): HA 4.108 4.108 4.189 -0.081 RESID 36 (E): CA 59.084 59.084 59.119 -0.035 RESID 36 (E): CB 29.515 29.515 28.939 0.576 RESID 36 (E): H 7.856 7.856 8.525 -0.669 RESID 37 (W): N 115.386 115.386 118.389 -3.003 RESID 37 (W): HA 4.935 4.935 4.858 0.077 RESID 37 (W): CA 56.067 56.067 56.864 -0.797 RESID 37 (W): CB 29.021 29.021 28.869 0.152 RESID 37 (W): H 8.167 8.167 7.615 0.552 RESID 38 (G): N 106.787 106.787 107.578 -0.791 RESID 38 (G): CA 46.211 46.211 46.175 0.036 RESID 38 (G): H 7.699 7.699 7.890 -0.191 RESID 39 (I): N 120.588 120.588 118.730 1.858 RESID 39 (I): HA 3.754 3.754 3.936 -0.182 RESID 39 (I): CA 63.883 63.883 62.265 1.618 RESID 39 (I): CB 38.526 38.526 38.692 -0.166 RESID 39 (I): H 7.681 7.681 8.135 -0.454 RESID 40 (L): N 115.099 115.099 119.667 -4.568 RESID 40 (L): HA 4.917 4.917 4.566 0.351 RESID 40 (L): CA 52.268 52.268 53.999 -1.731 RESID 40 (L): CB 43.163 43.163 43.571 -0.408 RESID 40 (L): H 7.307 7.307 7.375 -0.068 RESID 41 (N): N 117.194 117.194 121.207 -4.013 RESID 41 (N): HA 4.586 4.586 4.937 -0.351 RESID 41 (N): CA 51.909 51.909 52.612 -0.703 RESID 41 (N): CB 39.768 39.768 42.320 -2.552 RESID 41 (N): H 8.416 8.416 8.483 -0.067 RESID 42 (S): N 113.273 113.273 116.937 -3.664 RESID 42 (S): HA 4.101 4.101 4.160 -0.059 RESID 42 (S): CA 61.028 61.028 61.559 -0.531 RESID 42 (S): CB 65.688 65.688 63.060 2.628 RESID 42 (S): H 9.113 9.113 8.685 0.428 RESID 43 (M): N 118.824 118.824 119.088 -0.264 RESID 43 (M): HA 4.439 4.439 4.172 0.267 RESID 43 (M): CA 57.210 57.210 58.155 -0.945 RESID 43 (M): CB 32.468 32.468 32.260 0.208 RESID 43 (M): H 8.265 8.265 8.277 -0.012 RESID 44 (N): N 117.935 117.935 114.477 3.458 RESID 44 (N): HA 4.676 4.676 4.758 -0.082 RESID 44 (N): CA 53.901 53.901 53.727 0.174 RESID 44 (N): CB 38.401 38.401 39.382 -0.981 RESID 44 (N): H 8.305 8.305 7.963 0.342 RESID 45 (I): N 122.219 122.219 122.345 -0.126 RESID 45 (I): HA 3.771 3.771 3.853 -0.082 RESID 45 (I): CA 64.794 64.794 63.590 1.204 RESID 45 (I): CB 37.720 37.720 37.954 -0.234 RESID 45 (I): H 8.413 8.413 8.022 0.391 RESID 46 (V): N 120.187 120.187 119.038 1.149 RESID 46 (V): HA 3.701 3.701 3.773 -0.072 RESID 46 (V): CA 66.237 66.237 65.736 0.501 RESID 46 (V): CB 31.282 31.282 31.100 0.182 RESID 46 (V): H 7.375 7.375 7.821 -0.446 RESID 47 (K): N 118.554 118.554 119.250 -0.696 RESID 47 (K): HA 4.010 4.010 4.252 -0.242 RESID 47 (K): CA 59.961 59.961 58.782 1.179 RESID 47 (K): CB 32.080 32.080 32.014 0.066 RESID 47 (K): H 7.202 7.202 7.445 -0.243 RESID 48 (L): N 119.974 119.974 120.057 -0.083 RESID 48 (L): HA 4.258 4.258 4.353 -0.095 RESID 48 (L): CA 57.647 57.647 57.740 -0.094 RESID 48 (L): CB 41.635 41.635 41.305 0.330 RESID 48 (L): H 7.819 7.819 7.419 0.400 RESID 49 (M): N 118.141 118.141 118.203 -0.062 RESID 49 (M): HA 3.921 3.921 4.216 -0.295 RESID 49 (M): CA 60.269 60.269 59.964 0.305 RESID 49 (M): CB 33.073 33.073 32.460 0.613 RESID 49 (M): H 8.568 8.568 7.544 1.024 RESID 50 (V): N 122.433 122.433 118.103 4.330 RESID 50 (V): HA 3.498 3.498 3.861 -0.363 RESID 50 (V): CA 67.110 67.110 64.320 2.790 RESID 50 (V): CB 31.566 31.566 31.624 -0.058 RESID 50 (V): H 8.241 8.241 7.644 0.597 RESID 51 (Y): N 121.373 121.373 122.017 -0.644 RESID 51 (Y): HA 4.104 4.104 4.019 0.085 RESID 51 (Y): CA 61.850 61.850 62.363 -0.513 RESID 51 (Y): CB 38.107 38.107 38.172 -0.065 RESID 51 (Y): H 7.752 7.752 7.613 0.139 RESID 52 (I): N 118.393 118.393 118.429 -0.036 RESID 52 (I): HA 3.290 3.290 3.679 -0.389 RESID 52 (I): CA 65.470 65.470 64.866 0.604 RESID 52 (I): CB 38.549 38.549 37.720 0.829 RESID 52 (I): H 8.402 8.402 8.181 0.221 RESID 53 (R): N 121.409 121.409 119.957 1.452 RESID 53 (R): HA 3.921 3.921 4.013 -0.092 RESID 53 (R): CA 59.481 59.481 59.749 -0.268 RESID 53 (R): CB 30.291 30.291 30.004 0.287 RESID 53 (R): H 7.845 7.845 7.705 0.140 RESID 54 (D): N 120.002 120.002 117.750 2.252 RESID 54 (D): HA 4.319 4.319 4.487 -0.168 RESID 54 (D): CA 57.041 57.041 56.451 0.590 RESID 54 (D): CB 40.044 40.044 41.069 -1.025 RESID 54 (D): H 8.754 8.754 7.592 1.162 RESID 55 (E): N 117.526 117.526 118.993 -1.467 RESID 55 (E): HA 4.238 4.238 4.067 0.171 RESID 55 (E): CA 56.850 56.850 58.184 -1.334 RESID 55 (E): CB 29.347 29.347 29.643 -0.296 RESID 55 (E): H 8.689 8.689 8.157 0.532 RESID 56 (M): N 113.939 113.939 116.449 -2.510 RESID 56 (M): HA 4.563 4.563 4.470 0.093 RESID 56 (M): CA 55.501 55.501 54.385 1.116 RESID 56 (M): CB 34.083 34.083 33.065 1.018 RESID 56 (M): H 7.483 7.483 7.679 -0.196 RESID 57 (G): N 107.886 107.886 107.782 0.104 RESID 57 (G): CA 46.518 46.518 45.528 0.990 RESID 57 (G): H 7.285 7.285 7.976 -0.691 RESID 58 (V): N 116.975 116.975 119.133 -2.158 RESID 58 (V): HA 4.298 4.298 4.330 -0.032 RESID 58 (V): CA 60.349 60.349 60.630 -0.281 RESID 58 (V): CB 34.850 34.850 34.527 0.323 RESID 58 (V): H 6.970 6.970 7.417 -0.447 RESID 59 (S): N 122.225 122.225 122.802 -0.577 RESID 59 (S): HA 4.452 4.452 4.477 -0.025 RESID 59 (S): CA 56.717 56.717 57.305 -0.588 RESID 59 (S): CB 63.079 63.079 63.537 -0.458 RESID 59 (S): H 8.617 8.617 8.333 0.284 RESID 60 (I): N 128.255 128.255 129.985 -1.730 RESID 60 (I): HA 4.014 4.014 4.119 -0.105 RESID 60 (I): CA 58.240 58.240 59.336 -1.096 RESID 60 (I): CB 38.181 38.181 37.393 0.788 RESID 60 (I): H 8.283 8.283 8.495 -0.212 RESID 61 (P): HA 4.497 4.497 4.633 -0.136 RESID 61 (P): CA 62.319 62.319 62.387 -0.068 RESID 61 (P): CB 32.455 32.455 32.639 -0.184 RESID 62 (S): HA 4.050 4.050 4.253 -0.203 RESID 62 (S): CA 61.431 61.431 61.319 0.112 RESID 62 (S): CB 62.568 62.568 63.029 -0.461 RESID 63 (T): N 109.974 109.974 115.092 -5.118 RESID 63 (T): HA 4.080 4.080 4.199 -0.119 RESID 63 (T): CA 62.886 62.886 63.665 -0.779 RESID 63 (T): CB 69.356 69.356 68.641 0.715 RESID 63 (T): H 7.299 7.299 8.314 -1.015 RESID 64 (H): N 121.991 121.991 119.330 2.661 RESID 64 (H): HA 4.485 4.485 4.785 -0.300 RESID 64 (H): CA 56.238 56.238 56.387 -0.149 RESID 64 (H): CB 29.810 29.810 30.743 -0.933 RESID 64 (H): H 8.133 8.133 7.633 0.500 RESID 65 (I): N 118.210 118.210 122.896 -4.686 RESID 65 (I): HA 4.166 4.166 4.349 -0.183 RESID 65 (I): CA 60.571 60.571 60.681 -0.110 RESID 65 (I): CB 35.627 35.627 35.277 0.350 RESID 65 (I): H 7.200 7.200 7.439 -0.239 RESID 66 (T): N 114.063 114.063 121.432 -7.369 RESID 66 (T): HA 4.587 4.587 4.582 0.005 RESID 66 (T): CA 59.881 59.881 60.486 -0.605 RESID 66 (T): CB 70.649 70.649 72.067 -1.418 RESID 66 (T): H 7.873 7.873 7.883 -0.010 RESID 67 (G): N 109.409 109.409 108.858 0.551 RESID 67 (G): CA 47.200 47.200 47.077 0.123 RESID 67 (G): H 8.698 8.698 8.658 0.040 RESID 68 (K): N 118.675 118.675 120.109 -1.434 RESID 68 (K): HA 3.848 3.848 3.941 -0.093 RESID 68 (K): CA 58.537 58.537 58.260 0.277 RESID 68 (K): CB 32.307 32.307 31.783 0.524 RESID 68 (K): H 7.962 7.962 8.286 -0.324 RESID 69 (Y): N 115.372 115.372 114.889 0.483 RESID 69 (Y): HA 4.212 4.212 4.492 -0.280 RESID 69 (Y): CA 59.126 59.126 57.207 1.919 RESID 69 (Y): CB 38.559 38.559 38.679 -0.120 RESID 69 (Y): H 6.844 6.844 7.340 -0.496 RESID 70 (F): N 112.395 112.395 117.512 -5.117 RESID 70 (F): HA 4.624 4.624 4.772 -0.148 RESID 70 (F): CA 56.990 56.990 58.766 -1.776 RESID 70 (F): CB 40.268 40.268 40.453 -0.185 RESID 70 (F): H 7.369 7.369 8.062 -0.693 RESID 71 (K): N 113.617 113.617 121.326 -7.709 RESID 71 (K): HA 3.873 3.873 3.968 -0.095 RESID 71 (K): CA 59.617 59.617 60.746 -1.129 RESID 71 (K): CB 33.055 33.055 32.938 0.117 RESID 71 (K): H 6.933 6.933 7.832 -0.899 RESID 72 (D): N 110.487 110.487 112.688 -2.201 RESID 72 (D): HA 4.439 4.439 4.834 -0.395 RESID 72 (D): CA 52.451 52.451 53.161 -0.710 RESID 72 (D): CB 42.251 42.251 44.296 -2.045 RESID 72 (D): H 7.360 7.360 7.613 -0.253 RESID 73 (L): N 120.275 120.275 121.949 -1.674 RESID 73 (L): HA 3.912 3.912 4.261 -0.349 RESID 73 (L): CA 58.090 58.090 57.271 0.819 RESID 73 (L): CB 42.519 42.519 42.497 0.022 RESID 73 (L): H 9.970 9.970 8.062 1.908 RESID 74 (N): N 119.475 119.475 118.375 1.100 RESID 74 (N): HA 4.402 4.402 4.370 0.032 RESID 74 (N): CA 56.228 56.228 56.331 -0.103 RESID 74 (N): CB 37.531 37.531 37.306 0.225 RESID 74 (N): H 7.879 7.879 7.684 0.195 RESID 75 (A): N 125.108 125.108 122.526 2.582 RESID 75 (A): HA 4.096 4.096 4.040 0.056 RESID 75 (A): CA 55.365 55.365 54.756 0.609 RESID 75 (A): CB 18.549 18.549 18.583 -0.034 RESID 75 (A): H 8.940 8.940 7.936 1.004 RESID 76 (I): N 119.521 119.521 118.603 0.918 RESID 76 (I): HA 3.605 3.605 3.795 -0.190 RESID 76 (I): CA 65.196 65.196 64.952 0.244 RESID 76 (I): CB 38.953 38.953 37.622 1.331 RESID 76 (I): H 8.373 8.373 7.866 0.507 RESID 77 (S): N 114.069 114.069 116.109 -2.040 RESID 77 (S): HA 3.876 3.876 4.030 -0.154 RESID 77 (S): CA 62.645 62.645 61.938 0.707 RESID 77 (S): CB 62.871 62.871 62.963 -0.092 RESID 77 (S): H 8.229 8.229 8.085 0.144 RESID 78 (R): N 121.691 121.691 119.336 2.355 RESID 78 (R): HA 4.127 4.127 4.289 -0.162 RESID 78 (R): CA 59.317 59.317 58.312 1.005 RESID 78 (R): CB 29.779 29.779 29.522 0.257 RESID 78 (R): H 8.066 8.066 8.023 0.043 RESID 79 (T): N 119.001 119.001 115.851 3.150 RESID 79 (T): HA 4.522 4.522 4.156 0.366 RESID 79 (T): CA 68.228 68.228 66.208 2.020 RESID 79 (T): CB 67.245 67.245 68.660 -1.415 RESID 79 (T): H 8.358 8.358 7.667 0.691 RESID 80 (V): N 120.664 120.664 121.880 -1.216 RESID 80 (V): HA 3.339 3.339 3.682 -0.343 RESID 80 (V): CA 67.555 67.555 64.967 2.588 RESID 80 (V): CB 31.461 31.461 31.741 -0.280 RESID 80 (V): H 8.242 8.242 8.335 -0.093 RESID 81 (E): N 118.095 118.095 119.605 -1.510 RESID 81 (E): HA 3.942 3.942 3.957 -0.015 RESID 81 (E): CA 59.657 59.657 59.644 0.013 RESID 81 (E): CB 29.806 29.806 29.253 0.553 RESID 81 (E): H 8.299 8.299 7.937 0.362 RESID 82 (Q): N 119.961 119.961 118.249 1.712 RESID 82 (Q): HA 4.113 4.113 4.092 0.021 RESID 82 (Q): CA 58.915 58.915 57.959 0.956 RESID 82 (Q): CB 28.118 28.118 28.297 -0.179 RESID 82 (Q): H 8.436 8.436 7.480 0.956 RESID 83 (L): N 119.917 119.917 119.984 -0.067 RESID 83 (L): HA 4.073 4.073 3.826 0.247 RESID 83 (L): CA 57.370 57.370 58.155 -0.785 RESID 83 (L): CB 41.645 41.645 41.206 0.438 RESID 83 (L): H 8.135 8.135 7.934 0.201 RESID 84 (K): N 121.078 121.078 118.749 2.329 RESID 84 (K): HA 3.950 3.950 3.941 0.009 RESID 84 (K): CA 59.323 59.323 59.584 -0.261 RESID 84 (K): CB 32.272 32.272 32.083 0.189 RESID 84 (K): H 8.375 8.375 7.825 0.550 RESID 85 (A): N 122.166 122.166 121.717 0.449 RESID 85 (A): HA 4.191 4.191 4.426 -0.235 RESID 85 (A): CA 54.383 54.383 54.706 -0.323 RESID 85 (A): CB 18.148 18.148 18.411 -0.263 RESID 85 (A): H 7.838 7.838 7.538 0.300 RESID 86 (E): N 117.844 117.844 116.990 0.854 RESID 86 (E): HA 4.115 4.115 4.220 -0.105 RESID 86 (E): CA 58.507 58.507 57.777 0.730 RESID 86 (E): CB 29.855 29.855 29.681 0.174 RESID 86 (E): H 8.052 8.052 8.115 -0.063 RESID 87 (S): N 114.813 114.813 115.562 -0.749 RESID 87 (S): HA 4.359 4.359 4.276 0.083 RESID 87 (S): CA 59.758 59.758 60.751 -0.993 RESID 87 (S): CB 63.477 63.477 63.772 -0.295 RESID 87 (S): H 7.907 7.907 7.957 -0.050 RESID 88 (A): N 124.300 124.300 123.962 0.338 RESID 88 (A): HA 4.282 4.282 4.431 -0.149 RESID 88 (A): CA 53.054 53.054 51.836 1.218 RESID 88 (A): CB 18.741 18.741 19.591 -0.850 RESID 88 (A): H 7.816 7.816 7.704 0.112 RESID 89 (L): N 119.440 119.440 121.605 -2.165 RESID 89 (L): HA 4.219 4.219 4.458 -0.239 RESID 89 (L): CA 55.647 55.647 53.855 1.792 RESID 89 (L): CB 42.164 42.164 38.798 3.366 RESID 89 (L): H 7.762 7.762 8.571 -0.809 N HA C CA CB H RESID 3 (G): -3.538 ----- ----- -0.682 ----- 0.460 RESID 4 (E): -2.276 0.262 ----- -0.389 0.504 0.104 RESID 5 (E): 1.982 0.090 ----- -0.841 -0.035 0.252 RESID 6 (V): 4.919 -0.337 ----- 1.940 0.756 0.600 RESID 7 (K): -2.781 -0.124 ----- 0.212 -0.101 0.525 RESID 8 (E): -0.874 0.139 ----- -0.438 0.073 0.016 RESID 9 (K): 0.295 -0.070 ----- 0.489 0.080 0.472 RESID 10 (I): -0.518 -0.043 ----- 1.141 0.479 0.403 RESID 11 (R): 2.540 -0.594 ----- 3.010 0.848 1.336 RESID 12 (R): -4.264 -0.159 ----- 0.348 -0.043 -0.470 RESID 13 (Y): -1.190 -0.121 ----- 1.032 0.989 -0.266 RESID 14 (I): -1.072 -0.052 ----- 0.511 0.128 1.258 RESID 15 (M): -1.332 -0.186 ----- 2.289 1.861 0.592 RESID 16 (E): -3.094 -0.066 ----- -0.498 0.334 0.143 RESID 17 (D): -0.761 0.093 ----- -0.966 1.552 0.292 RESID 18 (L): -3.991 0.429 ----- -0.631 -0.142 -0.274 RESID 19 (I): 4.193 0.018 ----- 1.813 -0.960 -0.166 RESID 20 (G): 3.006 ----- ----- 0.020 ----- 0.470 RESID 21 (P): ----- -0.015 ----- 0.381 0.094 ----- RESID 22 (S): -1.203 -0.094 ----- 1.237 0.606 0.199 RESID 23 (A): 0.493 0.054 ----- -0.046 0.058 0.696 RESID 24 (K): -5.035 -0.047 ----- 0.576 3.528 -0.297 RESID 25 (E): 0.916 0.099 ----- -1.309 0.462 0.733 RESID 26 (D): -2.115 0.070 ----- -2.461 0.283 -0.402 RESID 27 (E): 1.959 -0.207 ----- 0.639 0.437 -0.036 RESID 28 (L): -0.115 0.371 ----- -0.122 0.194 0.296 RESID 29 (D): 4.866 0.088 ----- 0.136 -0.536 1.050 RESID 30 (D): 0.773 -0.144 ----- 0.642 -1.426 -0.018 RESID 31 (Q): -5.430 -0.082 ----- -1.135 0.502 0.228 RESID 32 (T): 4.875 -0.538 ----- 2.665 0.995 0.239 RESID 33 (P): ----- 0.320 ----- -0.873 -2.076 ----- RESID 34 (L): 1.464 -0.257 ----- 0.193 1.636 -0.106 RESID 35 (L): -1.834 0.507 ----- -1.565 -0.296 0.664 RESID 36 (E): 2.982 -0.081 ----- -0.035 0.576 -0.669 RESID 37 (W): -3.003 0.077 ----- -0.797 0.152 0.552 RESID 38 (G): -0.791 ----- ----- 0.036 ----- -0.191 RESID 39 (I): 1.858 -0.182 ----- 1.618 -0.166 -0.454 RESID 40 (L): -4.568 0.351 ----- -1.731 -0.408 -0.068 RESID 41 (N): -4.013 -0.351 ----- -0.703 -2.552 -0.067 RESID 42 (S): -3.664 -0.059 ----- -0.531 2.628 0.428 RESID 43 (M): -0.264 0.267 ----- -0.945 0.208 -0.012 RESID 44 (N): 3.458 -0.082 ----- 0.174 -0.981 0.342 RESID 45 (I): -0.126 -0.082 ----- 1.204 -0.234 0.391 RESID 46 (V): 1.149 -0.072 ----- 0.501 0.182 -0.446 RESID 47 (K): -0.696 -0.242 ----- 1.179 0.066 -0.243 RESID 48 (L): -0.083 -0.095 ----- -0.094 0.330 0.400 RESID 49 (M): -0.062 -0.295 ----- 0.305 0.613 1.024 RESID 50 (V): 4.330 -0.363 ----- 2.790 -0.058 0.597 RESID 51 (Y): -0.644 0.085 ----- -0.513 -0.065 0.139 RESID 52 (I): -0.036 -0.389 ----- 0.604 0.829 0.221 RESID 53 (R): 1.452 -0.092 ----- -0.268 0.287 0.140 RESID 54 (D): 2.252 -0.168 ----- 0.590 -1.025 1.162 RESID 55 (E): -1.467 0.171 ----- -1.334 -0.296 0.532 RESID 56 (M): -2.510 0.093 ----- 1.116 1.018 -0.196 RESID 57 (G): 0.104 ----- ----- 0.990 ----- -0.691 RESID 58 (V): -2.158 -0.032 ----- -0.281 0.323 -0.447 RESID 59 (S): -0.577 -0.025 ----- -0.588 -0.458 0.284 RESID 60 (I): -1.730 -0.105 ----- -1.096 0.788 -0.212 RESID 61 (P): ----- -0.136 ----- -0.068 -0.184 ----- RESID 62 (S): ----- -0.203 ----- 0.112 -0.461 ----- RESID 63 (T): -5.118 -0.119 ----- -0.779 0.715 -1.015 RESID 64 (H): 2.661 -0.300 ----- -0.149 -0.933 0.500 RESID 65 (I): -4.686 -0.183 ----- -0.110 0.350 -0.239 RESID 66 (T): -7.369 0.005 ----- -0.605 -1.418 -0.010 RESID 67 (G): 0.551 ----- ----- 0.123 ----- 0.040 RESID 68 (K): -1.434 -0.093 ----- 0.277 0.524 -0.324 RESID 69 (Y): 0.483 -0.280 ----- 1.919 -0.120 -0.496 RESID 70 (F): -5.117 -0.148 ----- -1.776 -0.185 -0.693 RESID 71 (K): -7.709 -0.095 ----- -1.129 0.117 -0.899 RESID 72 (D): -2.201 -0.395 ----- -0.710 -2.045 -0.253 RESID 73 (L): -1.674 -0.349 ----- 0.819 0.022 1.908 RESID 74 (N): 1.100 0.032 ----- -0.103 0.225 0.195 RESID 75 (A): 2.582 0.056 ----- 0.609 -0.034 1.004 RESID 76 (I): 0.918 -0.190 ----- 0.244 1.331 0.507 RESID 77 (S): -2.040 -0.154 ----- 0.707 -0.092 0.144 RESID 78 (R): 2.355 -0.162 ----- 1.005 0.257 0.043 RESID 79 (T): 3.150 0.366 ----- 2.020 -1.415 0.691 RESID 80 (V): -1.216 -0.343 ----- 2.588 -0.280 -0.093 RESID 81 (E): -1.510 -0.015 ----- 0.013 0.553 0.362 RESID 82 (Q): 1.712 0.021 ----- 0.956 -0.179 0.956 RESID 83 (L): -0.067 0.247 ----- -0.785 0.438 0.201 RESID 84 (K): 2.329 0.009 ----- -0.261 0.189 0.550 RESID 85 (A): 0.449 -0.235 ----- -0.323 -0.263 0.300 RESID 86 (E): 0.854 -0.105 ----- 0.730 0.174 -0.063 RESID 87 (S): -0.749 0.083 ----- -0.993 -0.295 -0.050 RESID 88 (A): 0.338 -0.149 ----- 1.218 -0.850 0.112 RESID 89 (L): -2.165 -0.239 ----- 1.792 3.366 -0.809 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 83 Average Difference: 0.500 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 93 Average Difference: 0.033 +/- 0.234 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: 1.100 ppm Count: 88 Average Difference: -0.194 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 83 Average Difference: -0.158 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: -0.170 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.714 -0.011 RESID 2 (D): CA 54.038 54.038 53.263 0.775 RESID 2 (D): CB 41.540 41.540 43.769 -2.228 RESID 3 (G): N 109.391 109.391 106.400 2.991 RESID 3 (G): CA 46.637 46.637 46.302 0.335 RESID 3 (G): H 8.713 8.713 8.607 0.106 RESID 4 (E): N 120.625 120.625 120.086 0.539 RESID 4 (E): HA 4.200 4.200 4.244 -0.044 RESID 4 (E): CA 58.109 58.109 58.046 0.063 RESID 4 (E): CB 29.787 29.787 29.716 0.071 RESID 4 (E): H 8.276 8.276 8.288 -0.012 RESID 5 (E): N 121.687 121.687 121.401 0.286 RESID 5 (E): HA 4.174 4.174 4.294 -0.120 RESID 5 (E): CA 58.620 58.620 59.142 -0.522 RESID 5 (E): CB 29.819 29.819 30.031 -0.212 RESID 5 (E): H 8.253 8.253 7.889 0.364 RESID 6 (V): N 120.224 120.224 116.127 4.097 RESID 6 (V): HA 3.592 3.592 3.686 -0.094 RESID 6 (V): CA 66.608 66.608 65.994 0.614 RESID 6 (V): CB 32.019 32.019 31.499 0.520 RESID 6 (V): H 8.141 8.141 7.628 0.513 RESID 7 (K): N 118.695 118.695 120.193 -1.498 RESID 7 (K): HA 3.773 3.773 3.966 -0.193 RESID 7 (K): CA 60.822 60.822 60.002 0.820 RESID 7 (K): CB 32.270 32.270 32.275 -0.005 RESID 7 (K): H 8.094 8.094 7.523 0.571 RESID 8 (E): N 117.160 117.160 118.957 -1.797 RESID 8 (E): HA 4.173 4.173 4.073 0.100 RESID 8 (E): CA 58.823 58.823 59.243 -0.420 RESID 8 (E): CB 29.145 29.145 29.082 0.063 RESID 8 (E): H 7.872 7.872 7.774 0.098 RESID 9 (K): N 119.680 119.680 119.590 0.090 RESID 9 (K): HA 4.073 4.073 4.196 -0.123 RESID 9 (K): CA 59.881 59.881 58.963 0.918 RESID 9 (K): CB 32.425 32.425 32.265 0.160 RESID 9 (K): H 8.099 8.099 7.740 0.359 RESID 10 (I): N 119.485 119.485 121.142 -1.657 RESID 10 (I): HA 3.707 3.707 3.869 -0.162 RESID 10 (I): CA 65.313 65.313 63.959 1.354 RESID 10 (I): CB 37.492 37.492 36.842 0.650 RESID 10 (I): H 8.206 8.206 7.917 0.289 RESID 11 (R): N 121.174 121.174 118.489 2.685 RESID 11 (R): HA 3.607 3.607 4.046 -0.439 RESID 11 (R): CA 60.538 60.538 58.306 2.232 RESID 11 (R): CB 30.469 30.469 29.279 1.190 RESID 11 (R): H 8.842 8.842 7.609 1.233 RESID 12 (R): N 116.572 116.572 119.950 -3.378 RESID 12 (R): HA 3.939 3.939 4.168 -0.229 RESID 12 (R): CA 59.128 59.128 58.066 1.062 RESID 12 (R): CB 29.488 29.488 29.318 0.170 RESID 12 (R): H 8.120 8.120 8.502 -0.382 RESID 13 (Y): N 120.022 120.022 122.128 -2.106 RESID 13 (Y): HA 4.045 4.045 4.136 -0.091 RESID 13 (Y): CA 61.862 61.862 61.036 0.826 RESID 13 (Y): CB 38.450 38.450 37.517 0.932 RESID 13 (Y): H 7.742 7.742 7.863 -0.121 RESID 14 (I): N 117.773 117.773 118.885 -1.112 RESID 14 (I): HA 3.231 3.231 3.269 -0.038 RESID 14 (I): CA 65.782 65.782 65.247 0.535 RESID 14 (I): CB 37.783 37.783 37.703 0.080 RESID 14 (I): H 8.460 8.460 8.024 0.436 RESID 15 (M): N 116.188 116.188 118.150 -1.962 RESID 15 (M): HA 3.937 3.937 4.023 -0.086 RESID 15 (M): CA 59.310 59.310 57.888 1.422 RESID 15 (M): CB 32.886 32.886 31.170 1.716 RESID 15 (M): H 8.256 8.256 7.487 0.769 RESID 16 (E): N 116.424 116.424 118.077 -1.653 RESID 16 (E): HA 3.978 3.978 4.019 -0.041 RESID 16 (E): CA 58.739 58.739 59.319 -0.580 RESID 16 (E): CB 30.097 30.097 29.111 0.986 RESID 16 (E): H 8.618 8.618 8.351 0.267 RESID 17 (D): N 116.993 116.993 117.748 -0.755 RESID 17 (D): HA 4.591 4.591 4.586 0.005 RESID 17 (D): CA 55.448 55.448 56.057 -0.609 RESID 17 (D): CB 42.633 42.633 41.173 1.460 RESID 17 (D): H 8.109 8.109 7.887 0.222 RESID 18 (L): N 115.680 115.680 120.191 -4.511 RESID 18 (L): HA 4.484 4.484 3.996 0.488 RESID 18 (L): CA 56.053 56.053 57.124 -1.071 RESID 18 (L): CB 41.055 41.055 41.203 -0.148 RESID 18 (L): H 7.148 7.148 7.477 -0.329 RESID 19 (I): N 120.752 120.752 117.033 3.719 RESID 19 (I): HA 3.968 3.968 4.063 -0.095 RESID 19 (I): CA 63.773 63.773 61.644 2.129 RESID 19 (I): CB 37.956 37.956 39.106 -1.150 RESID 19 (I): H 8.019 8.019 8.160 -0.141 RESID 20 (G): N 108.656 108.656 106.344 2.312 RESID 20 (G): CA 44.549 44.549 44.543 0.006 RESID 20 (G): H 8.119 8.119 7.841 0.278 RESID 21 (P): HA 4.379 4.379 4.454 -0.075 RESID 21 (P): CA 64.363 64.363 63.866 0.497 RESID 21 (P): CB 31.995 31.995 31.913 0.082 RESID 22 (S): N 114.216 114.216 115.115 -0.899 RESID 22 (S): HA 4.391 4.391 4.514 -0.123 RESID 22 (S): CA 58.868 58.868 57.612 1.256 RESID 22 (S): CB 63.563 63.563 62.553 1.010 RESID 22 (S): H 8.277 8.277 8.229 0.048 RESID 23 (A): N 125.173 125.173 125.152 0.021 RESID 23 (A): HA 4.247 4.247 4.175 0.072 RESID 23 (A): CA 52.769 52.769 52.407 0.362 RESID 23 (A): CB 19.303 19.303 19.041 0.262 RESID 23 (A): H 8.041 8.041 7.309 0.732 RESID 24 (K): N 120.879 120.879 127.229 -6.350 RESID 24 (K): HA 4.342 4.342 4.249 0.093 RESID 24 (K): CA 55.878 55.878 56.381 -0.503 RESID 24 (K): CB 33.158 33.158 30.760 2.398 RESID 24 (K): H 8.308 8.308 8.712 -0.404 RESID 25 (E): N 121.217 121.217 123.173 -1.956 RESID 25 (E): HA 4.104 4.104 3.975 0.129 RESID 25 (E): CA 57.857 57.857 59.176 -1.319 RESID 25 (E): CB 29.752 29.752 29.435 0.317 RESID 25 (E): H 8.569 8.569 8.258 0.311 RESID 26 (D): N 117.118 117.118 119.302 -2.184 RESID 26 (D): HA 4.566 4.566 4.482 0.084 RESID 26 (D): CA 54.021 54.021 56.438 -2.417 RESID 26 (D): CB 40.687 40.687 40.216 0.471 RESID 26 (D): H 8.133 8.133 8.601 -0.468 RESID 27 (E): N 118.961 118.961 116.907 2.054 RESID 27 (E): HA 4.235 4.235 4.651 -0.416 RESID 27 (E): CA 56.646 56.646 55.927 0.719 RESID 27 (E): CB 30.661 30.661 30.661 -0.000 RESID 27 (E): H 7.854 7.854 7.840 0.014 RESID 28 (L): N 121.737 121.737 122.056 -0.319 RESID 28 (L): HA 4.558 4.558 4.260 0.298 RESID 28 (L): CA 54.446 54.446 55.319 -0.873 RESID 28 (L): CB 43.272 43.272 41.442 1.830 RESID 28 (L): H 7.668 7.668 7.404 0.264 RESID 29 (D): N 126.728 126.728 125.259 1.469 RESID 29 (D): HA 4.813 4.813 4.909 -0.096 RESID 29 (D): CA 52.808 52.808 53.456 -0.648 RESID 29 (D): CB 43.104 43.104 44.396 -1.292 RESID 29 (D): H 8.945 8.945 7.499 1.446 RESID 30 (D): N 120.298 120.298 119.751 0.547 RESID 30 (D): HA 4.244 4.244 4.309 -0.065 RESID 30 (D): CA 57.353 57.353 57.933 -0.580 RESID 30 (D): CB 40.143 40.143 41.054 -0.911 RESID 30 (D): H 8.493 8.493 8.757 -0.264 RESID 31 (Q): N 111.146 111.146 118.808 -7.662 RESID 31 (Q): HA 4.580 4.580 4.376 0.204 RESID 31 (Q): CA 54.449 54.449 56.887 -2.438 RESID 31 (Q): CB 30.030 30.030 28.430 1.600 RESID 31 (Q): H 8.231 8.231 8.370 -0.139 RESID 32 (T): N 123.365 123.365 118.996 4.369 RESID 32 (T): HA 3.851 3.851 3.980 -0.129 RESID 32 (T): CA 62.779 62.779 61.223 1.556 RESID 32 (T): CB 69.835 69.835 68.441 1.394 RESID 32 (T): H 7.657 7.657 7.548 0.109 RESID 33 (P): HA 4.827 4.827 4.598 0.229 RESID 33 (P): CA 61.776 61.776 62.865 -1.089 RESID 33 (P): CB 29.884 29.884 31.813 -1.929 RESID 34 (L): N 126.593 126.593 125.446 1.147 RESID 34 (L): HA 3.820 3.820 3.818 0.002 RESID 34 (L): CA 57.775 57.775 58.277 -0.502 RESID 34 (L): CB 42.523 42.523 41.629 0.894 RESID 34 (L): H 7.977 7.977 8.646 -0.669 RESID 35 (L): N 117.797 117.797 118.450 -0.653 RESID 35 (L): HA 4.514 4.514 4.005 0.509 RESID 35 (L): CA 56.542 56.542 57.668 -1.126 RESID 35 (L): CB 41.282 41.282 41.561 -0.279 RESID 35 (L): H 8.186 8.186 7.496 0.690 RESID 36 (E): N 121.387 121.387 119.860 1.527 RESID 36 (E): HA 4.108 4.108 4.205 -0.097 RESID 36 (E): CA 59.084 59.084 59.037 0.047 RESID 36 (E): CB 29.515 29.515 29.446 0.069 RESID 36 (E): H 7.856 7.856 8.420 -0.564 RESID 37 (W): N 115.386 115.386 117.605 -2.219 RESID 37 (W): HA 4.935 4.935 4.838 0.097 RESID 37 (W): CA 56.067 56.067 57.036 -0.969 RESID 37 (W): CB 29.021 29.021 29.352 -0.332 RESID 37 (W): H 8.167 8.167 7.653 0.514 RESID 38 (G): N 106.787 106.787 107.681 -0.894 RESID 38 (G): CA 46.211 46.211 46.207 0.004 RESID 38 (G): H 7.699 7.699 7.694 0.005 RESID 39 (I): N 120.588 120.588 118.250 2.338 RESID 39 (I): HA 3.754 3.754 3.879 -0.125 RESID 39 (I): CA 63.883 63.883 63.514 0.369 RESID 39 (I): CB 38.526 38.526 38.546 -0.020 RESID 39 (I): H 7.681 7.681 8.114 -0.433 RESID 40 (L): N 115.099 115.099 118.306 -3.207 RESID 40 (L): HA 4.917 4.917 4.592 0.325 RESID 40 (L): CA 52.268 52.268 53.761 -1.493 RESID 40 (L): CB 43.163 43.163 43.383 -0.220 RESID 40 (L): H 7.307 7.307 7.343 -0.036 RESID 41 (N): N 117.194 117.194 119.904 -2.710 RESID 41 (N): HA 4.586 4.586 4.752 -0.166 RESID 41 (N): CA 51.909 51.909 53.035 -1.126 RESID 41 (N): CB 39.768 39.768 39.456 0.312 RESID 41 (N): H 8.416 8.416 8.875 -0.459 RESID 42 (S): N 113.273 113.273 118.669 -5.396 RESID 42 (S): HA 4.101 4.101 3.898 0.203 RESID 42 (S): CA 61.028 61.028 61.114 -0.086 RESID 42 (S): CB 65.688 65.688 61.910 3.778 RESID 42 (S): H 9.113 9.113 8.838 0.275 RESID 43 (M): N 118.824 118.824 120.112 -1.288 RESID 43 (M): HA 4.439 4.439 4.058 0.381 RESID 43 (M): CA 57.210 57.210 58.369 -1.159 RESID 43 (M): CB 32.468 32.468 30.869 1.599 RESID 43 (M): H 8.265 8.265 8.503 -0.238 RESID 44 (N): N 117.935 117.935 116.141 1.794 RESID 44 (N): HA 4.676 4.676 4.543 0.133 RESID 44 (N): CA 53.901 53.901 55.407 -1.506 RESID 44 (N): CB 38.401 38.401 36.963 1.438 RESID 44 (N): H 8.305 8.305 8.595 -0.290 RESID 45 (I): N 122.219 122.219 120.594 1.625 RESID 45 (I): HA 3.771 3.771 3.669 0.102 RESID 45 (I): CA 64.794 64.794 64.503 0.291 RESID 45 (I): CB 37.720 37.720 37.567 0.153 RESID 45 (I): H 8.413 8.413 7.691 0.722 RESID 46 (V): N 120.187 120.187 118.063 2.124 RESID 46 (V): HA 3.701 3.701 3.716 -0.015 RESID 46 (V): CA 66.237 66.237 65.846 0.391 RESID 46 (V): CB 31.282 31.282 31.136 0.146 RESID 46 (V): H 7.375 7.375 7.995 -0.620 RESID 47 (K): N 118.554 118.554 120.079 -1.525 RESID 47 (K): HA 4.010 4.010 4.259 -0.249 RESID 47 (K): CA 59.961 59.961 58.709 1.252 RESID 47 (K): CB 32.080 32.080 31.888 0.192 RESID 47 (K): H 7.202 7.202 7.469 -0.267 RESID 48 (L): N 119.974 119.974 120.893 -0.919 RESID 48 (L): HA 4.258 4.258 4.278 -0.020 RESID 48 (L): CA 57.647 57.647 58.048 -0.402 RESID 48 (L): CB 41.635 41.635 41.189 0.446 RESID 48 (L): H 7.819 7.819 7.575 0.244 RESID 49 (M): N 118.141 118.141 117.705 0.436 RESID 49 (M): HA 3.921 3.921 4.142 -0.221 RESID 49 (M): CA 60.269 60.269 59.931 0.339 RESID 49 (M): CB 33.073 33.073 32.480 0.593 RESID 49 (M): H 8.568 8.568 7.766 0.802 RESID 50 (V): N 122.433 122.433 118.437 3.996 RESID 50 (V): HA 3.498 3.498 3.717 -0.219 RESID 50 (V): CA 67.110 67.110 64.939 2.171 RESID 50 (V): CB 31.566 31.566 32.090 -0.524 RESID 50 (V): H 8.241 8.241 7.615 0.626 RESID 51 (Y): N 121.373 121.373 121.332 0.041 RESID 51 (Y): HA 4.104 4.104 4.015 0.089 RESID 51 (Y): CA 61.850 61.850 61.965 -0.116 RESID 51 (Y): CB 38.107 38.107 38.416 -0.309 RESID 51 (Y): H 7.752 7.752 8.045 -0.293 RESID 52 (I): N 118.393 118.393 118.105 0.288 RESID 52 (I): HA 3.290 3.290 3.623 -0.333 RESID 52 (I): CA 65.470 65.470 64.848 0.622 RESID 52 (I): CB 38.549 38.549 37.739 0.810 RESID 52 (I): H 8.402 8.402 7.906 0.496 RESID 53 (R): N 121.409 121.409 120.219 1.190 RESID 53 (R): HA 3.921 3.921 4.003 -0.082 RESID 53 (R): CA 59.481 59.481 59.764 -0.283 RESID 53 (R): CB 30.291 30.291 29.990 0.301 RESID 53 (R): H 7.845 7.845 7.743 0.102 RESID 54 (D): N 120.002 120.002 117.816 2.186 RESID 54 (D): HA 4.319 4.319 4.525 -0.206 RESID 54 (D): CA 57.041 57.041 56.307 0.734 RESID 54 (D): CB 40.044 40.044 41.128 -1.084 RESID 54 (D): H 8.754 8.754 7.685 1.069 RESID 55 (E): N 117.526 117.526 119.816 -2.290 RESID 55 (E): HA 4.238 4.238 4.070 0.168 RESID 55 (E): CA 56.850 56.850 57.996 -1.146 RESID 55 (E): CB 29.347 29.347 29.626 -0.279 RESID 55 (E): H 8.689 8.689 8.010 0.679 RESID 56 (M): N 113.939 113.939 116.929 -2.990 RESID 56 (M): HA 4.563 4.563 4.489 0.074 RESID 56 (M): CA 55.501 55.501 54.647 0.854 RESID 56 (M): CB 34.083 34.083 33.901 0.182 RESID 56 (M): H 7.483 7.483 7.485 -0.002 RESID 57 (G): N 107.886 107.886 109.269 -1.383 RESID 57 (G): CA 46.518 46.518 45.272 1.246 RESID 57 (G): H 7.285 7.285 7.886 -0.601 RESID 58 (V): N 116.975 116.975 118.405 -1.430 RESID 58 (V): HA 4.298 4.298 4.455 -0.157 RESID 58 (V): CA 60.349 60.349 60.528 -0.179 RESID 58 (V): CB 34.850 34.850 35.124 -0.274 RESID 58 (V): H 6.970 6.970 7.575 -0.605 RESID 59 (S): N 122.225 122.225 121.604 0.621 RESID 59 (S): HA 4.452 4.452 4.612 -0.160 RESID 59 (S): CA 56.717 56.717 56.370 0.347 RESID 59 (S): CB 63.079 63.079 64.445 -1.366 RESID 59 (S): H 8.617 8.617 8.243 0.374 RESID 60 (I): N 128.255 128.255 127.614 0.641 RESID 60 (I): HA 4.014 4.014 4.463 -0.449 RESID 60 (I): CA 58.240 58.240 57.502 0.738 RESID 60 (I): CB 38.181 38.181 36.867 1.314 RESID 60 (I): H 8.283 8.283 8.534 -0.251 RESID 61 (P): HA 4.497 4.497 4.766 -0.269 RESID 61 (P): CA 62.319 62.319 62.149 0.170 RESID 61 (P): CB 32.455 32.455 32.585 -0.130 RESID 62 (S): HA 4.050 4.050 4.246 -0.196 RESID 62 (S): CA 61.431 61.431 61.161 0.270 RESID 62 (S): CB 62.568 62.568 62.625 -0.057 RESID 63 (T): N 109.974 109.974 116.173 -6.199 RESID 63 (T): HA 4.080 4.080 4.240 -0.160 RESID 63 (T): CA 62.886 62.886 63.469 -0.583 RESID 63 (T): CB 69.356 69.356 68.582 0.774 RESID 63 (T): H 7.299 7.299 8.142 -0.843 RESID 64 (H): N 121.991 121.991 116.823 5.168 RESID 64 (H): HA 4.485 4.485 5.059 -0.574 RESID 64 (H): CA 56.238 56.238 53.460 2.778 RESID 64 (H): CB 29.810 29.810 30.080 -0.270 RESID 64 (H): H 8.133 8.133 7.662 0.471 RESID 65 (I): N 118.210 118.210 122.553 -4.343 RESID 65 (I): HA 4.166 4.166 4.528 -0.362 RESID 65 (I): CA 60.571 60.571 60.341 0.230 RESID 65 (I): CB 35.627 35.627 35.501 0.126 RESID 65 (I): H 7.200 7.200 7.553 -0.353 RESID 66 (T): N 114.063 114.063 120.617 -6.554 RESID 66 (T): HA 4.587 4.587 4.632 -0.045 RESID 66 (T): CA 59.881 59.881 60.432 -0.551 RESID 66 (T): CB 70.649 70.649 71.438 -0.788 RESID 66 (T): H 7.873 7.873 7.968 -0.095 RESID 67 (G): N 109.409 109.409 109.702 -0.293 RESID 67 (G): CA 47.200 47.200 46.803 0.397 RESID 67 (G): H 8.698 8.698 8.784 -0.086 RESID 68 (K): N 118.675 118.675 119.389 -0.714 RESID 68 (K): HA 3.848 3.848 3.949 -0.101 RESID 68 (K): CA 58.537 58.537 58.356 0.181 RESID 68 (K): CB 32.307 32.307 31.832 0.475 RESID 68 (K): H 7.962 7.962 8.082 -0.120 RESID 69 (Y): N 115.372 115.372 114.229 1.143 RESID 69 (Y): HA 4.212 4.212 4.421 -0.209 RESID 69 (Y): CA 59.126 59.126 57.027 2.099 RESID 69 (Y): CB 38.559 38.559 39.102 -0.543 RESID 69 (Y): H 6.844 6.844 7.318 -0.474 RESID 70 (F): N 112.395 112.395 115.488 -3.093 RESID 70 (F): HA 4.624 4.624 4.790 -0.166 RESID 70 (F): CA 56.990 56.990 57.671 -0.681 RESID 70 (F): CB 40.268 40.268 39.337 0.931 RESID 70 (F): H 7.369 7.369 7.778 -0.409 RESID 71 (K): N 113.617 113.617 120.324 -6.707 RESID 71 (K): HA 3.873 3.873 3.975 -0.102 RESID 71 (K): CA 59.617 59.617 60.492 -0.875 RESID 71 (K): CB 33.055 33.055 32.700 0.355 RESID 71 (K): H 6.933 6.933 7.862 -0.929 RESID 72 (D): N 110.487 110.487 112.395 -1.908 RESID 72 (D): HA 4.439 4.439 4.546 -0.107 RESID 72 (D): CA 52.451 52.451 52.932 -0.481 RESID 72 (D): CB 42.251 42.251 42.577 -0.326 RESID 72 (D): H 7.360 7.360 7.400 -0.040 RESID 73 (L): N 120.275 120.275 120.119 0.156 RESID 73 (L): HA 3.912 3.912 4.063 -0.151 RESID 73 (L): CA 58.090 58.090 57.401 0.689 RESID 73 (L): CB 42.519 42.519 42.389 0.130 RESID 73 (L): H 9.970 9.970 8.127 1.843 RESID 74 (N): N 119.475 119.475 117.235 2.240 RESID 74 (N): HA 4.402 4.402 4.403 -0.001 RESID 74 (N): CA 56.228 56.228 56.520 -0.292 RESID 74 (N): CB 37.531 37.531 38.026 -0.495 RESID 74 (N): H 7.879 7.879 8.374 -0.495 RESID 75 (A): N 125.108 125.108 123.492 1.616 RESID 75 (A): HA 4.096 4.096 4.076 0.020 RESID 75 (A): CA 55.365 55.365 54.952 0.413 RESID 75 (A): CB 18.549 18.549 18.790 -0.240 RESID 75 (A): H 8.940 8.940 7.576 1.364 RESID 76 (I): N 119.521 119.521 118.315 1.206 RESID 76 (I): HA 3.605 3.605 3.702 -0.097 RESID 76 (I): CA 65.196 65.196 64.645 0.551 RESID 76 (I): CB 38.953 38.953 37.491 1.462 RESID 76 (I): H 8.373 8.373 8.014 0.359 RESID 77 (S): N 114.069 114.069 116.162 -2.093 RESID 77 (S): HA 3.876 3.876 4.166 -0.290 RESID 77 (S): CA 62.645 62.645 61.419 1.226 RESID 77 (S): CB 62.871 62.871 62.800 0.071 RESID 77 (S): H 8.229 8.229 8.233 -0.004 RESID 78 (R): N 121.691 121.691 120.261 1.430 RESID 78 (R): HA 4.127 4.127 4.097 0.030 RESID 78 (R): CA 59.317 59.317 58.541 0.776 RESID 78 (R): CB 29.779 29.779 29.597 0.182 RESID 78 (R): H 8.066 8.066 7.884 0.182 RESID 79 (T): N 119.001 119.001 116.902 2.099 RESID 79 (T): HA 4.522 4.522 3.844 0.678 RESID 79 (T): CA 68.228 68.228 66.506 1.722 RESID 79 (T): CB 67.245 67.245 68.320 -1.075 RESID 79 (T): H 8.358 8.358 7.587 0.771 RESID 80 (V): N 120.664 120.664 121.182 -0.518 RESID 80 (V): HA 3.339 3.339 3.680 -0.341 RESID 80 (V): CA 67.555 67.555 65.432 2.123 RESID 80 (V): CB 31.461 31.461 31.798 -0.337 RESID 80 (V): H 8.242 8.242 8.213 0.029 RESID 81 (E): N 118.095 118.095 118.934 -0.839 RESID 81 (E): HA 3.942 3.942 4.060 -0.118 RESID 81 (E): CA 59.657 59.657 59.171 0.486 RESID 81 (E): CB 29.806 29.806 29.142 0.664 RESID 81 (E): H 8.299 8.299 7.980 0.319 RESID 82 (Q): N 119.961 119.961 119.285 0.676 RESID 82 (Q): HA 4.113 4.113 4.069 0.044 RESID 82 (Q): CA 58.915 58.915 58.690 0.225 RESID 82 (Q): CB 28.118 28.118 28.253 -0.135 RESID 82 (Q): H 8.436 8.436 7.667 0.769 RESID 83 (L): N 119.917 119.917 120.497 -0.580 RESID 83 (L): HA 4.073 4.073 3.946 0.127 RESID 83 (L): CA 57.370 57.370 57.533 -0.164 RESID 83 (L): CB 41.645 41.645 41.648 -0.002 RESID 83 (L): H 8.135 8.135 8.162 -0.027 RESID 84 (K): N 121.078 121.078 118.441 2.637 RESID 84 (K): HA 3.950 3.950 3.932 0.018 RESID 84 (K): CA 59.323 59.323 59.626 -0.302 RESID 84 (K): CB 32.272 32.272 31.983 0.289 RESID 84 (K): H 8.375 8.375 7.534 0.841 RESID 85 (A): N 122.166 122.166 121.946 0.220 RESID 85 (A): HA 4.191 4.191 4.071 0.120 RESID 85 (A): CA 54.383 54.383 54.912 -0.529 RESID 85 (A): CB 18.148 18.148 18.416 -0.268 RESID 85 (A): H 7.838 7.838 7.467 0.371 RESID 86 (E): N 117.844 117.844 117.018 0.826 RESID 86 (E): HA 4.115 4.115 4.238 -0.123 RESID 86 (E): CA 58.507 58.507 58.043 0.464 RESID 86 (E): CB 29.855 29.855 29.856 -0.001 RESID 86 (E): H 8.052 8.052 7.962 0.090 RESID 87 (S): N 114.813 114.813 114.262 0.551 RESID 87 (S): HA 4.359 4.359 4.410 -0.051 RESID 87 (S): CA 59.758 59.758 58.841 0.917 RESID 87 (S): CB 63.477 63.477 64.143 -0.666 RESID 87 (S): H 7.907 7.907 7.988 -0.081 RESID 88 (A): N 124.300 124.300 123.068 1.232 RESID 88 (A): HA 4.282 4.282 4.618 -0.336 RESID 88 (A): CA 53.054 53.054 51.307 1.747 RESID 88 (A): CB 18.741 18.741 20.360 -1.619 RESID 88 (A): H 7.816 7.816 7.552 0.264 RESID 89 (L): N 119.440 119.440 114.577 4.863 RESID 89 (L): HA 4.219 4.219 4.460 -0.241 RESID 89 (L): CA 55.647 55.647 55.570 0.077 RESID 89 (L): CB 42.164 42.164 41.658 0.506 RESID 89 (L): H 7.762 7.762 8.172 -0.410 N HA C CA CB H RESID 3 (G): 2.991 ----- ----- 0.335 ----- 0.106 RESID 4 (E): 0.539 -0.044 ----- 0.063 0.071 -0.012 RESID 5 (E): 0.286 -0.120 ----- -0.522 -0.212 0.364 RESID 6 (V): 4.097 -0.094 ----- 0.614 0.520 0.513 RESID 7 (K): -1.498 -0.193 ----- 0.820 -0.005 0.571 RESID 8 (E): -1.797 0.100 ----- -0.420 0.063 0.098 RESID 9 (K): 0.090 -0.123 ----- 0.918 0.160 0.359 RESID 10 (I): -1.657 -0.162 ----- 1.354 0.650 0.289 RESID 11 (R): 2.685 -0.439 ----- 2.232 1.190 1.233 RESID 12 (R): -3.378 -0.229 ----- 1.062 0.170 -0.382 RESID 13 (Y): -2.106 -0.091 ----- 0.826 0.932 -0.121 RESID 14 (I): -1.112 -0.038 ----- 0.535 0.080 0.436 RESID 15 (M): -1.962 -0.086 ----- 1.422 1.716 0.769 RESID 16 (E): -1.653 -0.041 ----- -0.580 0.986 0.267 RESID 17 (D): -0.755 0.005 ----- -0.609 1.460 0.222 RESID 18 (L): -4.511 0.488 ----- -1.071 -0.148 -0.329 RESID 19 (I): 3.719 -0.095 ----- 2.129 -1.150 -0.141 RESID 20 (G): 2.312 ----- ----- 0.006 ----- 0.278 RESID 21 (P): ----- -0.075 ----- 0.497 0.082 ----- RESID 22 (S): -0.899 -0.123 ----- 1.256 1.010 0.048 RESID 23 (A): 0.021 0.072 ----- 0.362 0.262 0.732 RESID 24 (K): -6.350 0.093 ----- -0.503 2.398 -0.404 RESID 25 (E): -1.956 0.129 ----- -1.319 0.317 0.311 RESID 26 (D): -2.184 0.084 ----- -2.417 0.471 -0.468 RESID 27 (E): 2.054 -0.416 ----- 0.719 -0.000 0.014 RESID 28 (L): -0.319 0.298 ----- -0.873 1.830 0.264 RESID 29 (D): 1.469 -0.096 ----- -0.648 -1.292 1.446 RESID 30 (D): 0.547 -0.065 ----- -0.580 -0.911 -0.264 RESID 31 (Q): -7.662 0.204 ----- -2.438 1.600 -0.139 RESID 32 (T): 4.369 -0.129 ----- 1.556 1.394 0.109 RESID 33 (P): ----- 0.229 ----- -1.089 -1.929 ----- RESID 34 (L): 1.147 0.002 ----- -0.502 0.894 -0.669 RESID 35 (L): -0.653 0.509 ----- -1.126 -0.279 0.690 RESID 36 (E): 1.527 -0.097 ----- 0.047 0.069 -0.564 RESID 37 (W): -2.219 0.097 ----- -0.969 -0.332 0.514 RESID 38 (G): -0.894 ----- ----- 0.004 ----- 0.005 RESID 39 (I): 2.338 -0.125 ----- 0.369 -0.020 -0.433 RESID 40 (L): -3.207 0.325 ----- -1.493 -0.220 -0.036 RESID 41 (N): -2.710 -0.166 ----- -1.126 0.312 -0.459 RESID 42 (S): -5.396 0.203 ----- -0.086 3.778 0.275 RESID 43 (M): -1.288 0.381 ----- -1.159 1.599 -0.238 RESID 44 (N): 1.794 0.133 ----- -1.506 1.438 -0.290 RESID 45 (I): 1.625 0.102 ----- 0.291 0.153 0.722 RESID 46 (V): 2.124 -0.015 ----- 0.391 0.146 -0.620 RESID 47 (K): -1.525 -0.249 ----- 1.252 0.192 -0.267 RESID 48 (L): -0.919 -0.020 ----- -0.402 0.446 0.244 RESID 49 (M): 0.436 -0.221 ----- 0.339 0.593 0.802 RESID 50 (V): 3.996 -0.219 ----- 2.171 -0.524 0.626 RESID 51 (Y): 0.041 0.089 ----- -0.116 -0.309 -0.293 RESID 52 (I): 0.288 -0.333 ----- 0.622 0.810 0.496 RESID 53 (R): 1.190 -0.082 ----- -0.283 0.301 0.102 RESID 54 (D): 2.186 -0.206 ----- 0.734 -1.084 1.069 RESID 55 (E): -2.290 0.168 ----- -1.146 -0.279 0.679 RESID 56 (M): -2.990 0.074 ----- 0.854 0.182 -0.002 RESID 57 (G): -1.383 ----- ----- 1.246 ----- -0.601 RESID 58 (V): -1.430 -0.157 ----- -0.179 -0.274 -0.605 RESID 59 (S): 0.621 -0.160 ----- 0.347 -1.366 0.374 RESID 60 (I): 0.641 -0.449 ----- 0.738 1.314 -0.251 RESID 61 (P): ----- -0.269 ----- 0.170 -0.130 ----- RESID 62 (S): ----- -0.196 ----- 0.270 -0.057 ----- RESID 63 (T): -6.199 -0.160 ----- -0.583 0.774 -0.843 RESID 64 (H): 5.168 -0.574 ----- 2.778 -0.270 0.471 RESID 65 (I): -4.343 -0.362 ----- 0.230 0.126 -0.353 RESID 66 (T): -6.554 -0.045 ----- -0.551 -0.788 -0.095 RESID 67 (G): -0.293 ----- ----- 0.397 ----- -0.086 RESID 68 (K): -0.714 -0.101 ----- 0.181 0.475 -0.120 RESID 69 (Y): 1.143 -0.209 ----- 2.099 -0.543 -0.474 RESID 70 (F): -3.093 -0.166 ----- -0.681 0.931 -0.409 RESID 71 (K): -6.707 -0.102 ----- -0.875 0.355 -0.929 RESID 72 (D): -1.908 -0.107 ----- -0.481 -0.326 -0.040 RESID 73 (L): 0.156 -0.151 ----- 0.689 0.130 1.843 RESID 74 (N): 2.240 -0.001 ----- -0.292 -0.495 -0.495 RESID 75 (A): 1.616 0.020 ----- 0.413 -0.240 1.364 RESID 76 (I): 1.206 -0.097 ----- 0.551 1.462 0.359 RESID 77 (S): -2.093 -0.290 ----- 1.226 0.071 -0.004 RESID 78 (R): 1.430 0.030 ----- 0.776 0.182 0.182 RESID 79 (T): 2.099 0.678 ----- 1.722 -1.075 0.771 RESID 80 (V): -0.518 -0.341 ----- 2.123 -0.337 0.029 RESID 81 (E): -0.839 -0.118 ----- 0.486 0.664 0.319 RESID 82 (Q): 0.676 0.044 ----- 0.225 -0.135 0.769 RESID 83 (L): -0.580 0.127 ----- -0.164 -0.002 -0.027 RESID 84 (K): 2.637 0.018 ----- -0.302 0.289 0.841 RESID 85 (A): 0.220 0.120 ----- -0.529 -0.268 0.371 RESID 86 (E): 0.826 -0.123 ----- 0.464 -0.001 0.090 RESID 87 (S): 0.551 -0.051 ----- 0.917 -0.666 -0.081 RESID 88 (A): 1.232 -0.336 ----- 1.747 -1.619 0.264 RESID 89 (L): 4.863 -0.241 ----- 0.077 0.506 -0.410 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 83 Average Difference: 0.354 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 93 Average Difference: 0.033 +/- 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: 1.031 ppm Count: 88 Average Difference: -0.191 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 83 Average Difference: -0.193 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 83 Average Difference: -0.129 +/- 0.531 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.642 0.061 RESID 2 (D): CA 54.038 54.038 54.469 -0.431 RESID 2 (D): CB 41.540 41.540 43.269 -1.729 RESID 3 (G): N 109.391 109.391 108.893 0.498 RESID 3 (G): CA 46.637 46.637 47.365 -0.728 RESID 3 (G): H 8.713 8.713 8.811 -0.098 RESID 4 (E): N 120.625 120.625 119.555 1.070 RESID 4 (E): HA 4.200 4.200 4.262 -0.062 RESID 4 (E): CA 58.109 58.109 58.486 -0.377 RESID 4 (E): CB 29.787 29.787 29.761 0.026 RESID 4 (E): H 8.276 8.276 8.127 0.149 RESID 5 (E): N 121.687 121.687 121.156 0.531 RESID 5 (E): HA 4.174 4.174 4.292 -0.118 RESID 5 (E): CA 58.620 58.620 58.749 -0.129 RESID 5 (E): CB 29.819 29.819 29.219 0.600 RESID 5 (E): H 8.253 8.253 7.939 0.314 RESID 6 (V): N 120.224 120.224 118.222 2.002 RESID 6 (V): HA 3.592 3.592 3.889 -0.297 RESID 6 (V): CA 66.608 66.608 64.621 1.987 RESID 6 (V): CB 32.019 32.019 31.752 0.267 RESID 6 (V): H 8.141 8.141 7.903 0.238 RESID 7 (K): N 118.695 118.695 120.208 -1.513 RESID 7 (K): HA 3.773 3.773 3.886 -0.113 RESID 7 (K): CA 60.822 60.822 60.296 0.526 RESID 7 (K): CB 32.270 32.270 32.162 0.108 RESID 7 (K): H 8.094 8.094 7.508 0.586 RESID 8 (E): N 117.160 117.160 117.754 -0.594 RESID 8 (E): HA 4.173 4.173 4.044 0.129 RESID 8 (E): CA 58.823 58.823 59.256 -0.433 RESID 8 (E): CB 29.145 29.145 29.052 0.093 RESID 8 (E): H 7.872 7.872 7.886 -0.014 RESID 9 (K): N 119.680 119.680 119.485 0.195 RESID 9 (K): HA 4.073 4.073 4.188 -0.115 RESID 9 (K): CA 59.881 59.881 58.684 1.197 RESID 9 (K): CB 32.425 32.425 32.241 0.184 RESID 9 (K): H 8.099 8.099 7.469 0.630 RESID 10 (I): N 119.485 119.485 121.582 -2.097 RESID 10 (I): HA 3.707 3.707 3.589 0.118 RESID 10 (I): CA 65.313 65.313 63.943 1.370 RESID 10 (I): CB 37.492 37.492 36.740 0.752 RESID 10 (I): H 8.206 8.206 8.181 0.025 RESID 11 (R): N 121.174 121.174 118.612 2.562 RESID 11 (R): HA 3.607 3.607 4.047 -0.440 RESID 11 (R): CA 60.538 60.538 58.504 2.034 RESID 11 (R): CB 30.469 30.469 29.311 1.158 RESID 11 (R): H 8.842 8.842 7.624 1.218 RESID 12 (R): N 116.572 116.572 119.284 -2.712 RESID 12 (R): HA 3.939 3.939 4.112 -0.173 RESID 12 (R): CA 59.128 59.128 58.591 0.537 RESID 12 (R): CB 29.488 29.488 29.550 -0.062 RESID 12 (R): H 8.120 8.120 8.009 0.111 RESID 13 (Y): N 120.022 120.022 121.267 -1.245 RESID 13 (Y): HA 4.045 4.045 4.177 -0.132 RESID 13 (Y): CA 61.862 61.862 61.155 0.707 RESID 13 (Y): CB 38.450 38.450 37.906 0.544 RESID 13 (Y): H 7.742 7.742 7.883 -0.141 RESID 14 (I): N 117.773 117.773 119.689 -1.916 RESID 14 (I): HA 3.231 3.231 3.338 -0.107 RESID 14 (I): CA 65.782 65.782 65.521 0.261 RESID 14 (I): CB 37.783 37.783 37.734 0.049 RESID 14 (I): H 8.460 8.460 7.898 0.562 RESID 15 (M): N 116.188 116.188 116.839 -0.651 RESID 15 (M): HA 3.937 3.937 4.160 -0.223 RESID 15 (M): CA 59.310 59.310 56.565 2.745 RESID 15 (M): CB 32.886 32.886 30.678 2.208 RESID 15 (M): H 8.256 8.256 7.502 0.754 RESID 16 (E): N 116.424 116.424 119.862 -3.438 RESID 16 (E): HA 3.978 3.978 4.022 -0.044 RESID 16 (E): CA 58.739 58.739 59.758 -1.019 RESID 16 (E): CB 30.097 30.097 29.423 0.674 RESID 16 (E): H 8.618 8.618 8.436 0.182 RESID 17 (D): N 116.993 116.993 118.184 -1.191 RESID 17 (D): HA 4.591 4.591 4.465 0.126 RESID 17 (D): CA 55.448 55.448 56.233 -0.785 RESID 17 (D): CB 42.633 42.633 40.914 1.718 RESID 17 (D): H 8.109 8.109 7.839 0.270 RESID 18 (L): N 115.680 115.680 119.395 -3.715 RESID 18 (L): HA 4.484 4.484 3.988 0.496 RESID 18 (L): CA 56.053 56.053 57.133 -1.080 RESID 18 (L): CB 41.055 41.055 41.231 -0.176 RESID 18 (L): H 7.148 7.148 7.394 -0.246 RESID 19 (I): N 120.752 120.752 115.770 4.982 RESID 19 (I): HA 3.968 3.968 4.017 -0.049 RESID 19 (I): CA 63.773 63.773 61.894 1.879 RESID 19 (I): CB 37.956 37.956 38.945 -0.989 RESID 19 (I): H 8.019 8.019 8.091 -0.072 RESID 20 (G): N 108.656 108.656 107.400 1.256 RESID 20 (G): CA 44.549 44.549 44.467 0.083 RESID 20 (G): H 8.119 8.119 7.587 0.532 RESID 21 (P): HA 4.379 4.379 4.302 0.077 RESID 21 (P): CA 64.363 64.363 64.257 0.105 RESID 21 (P): CB 31.995 31.995 31.979 0.016 RESID 22 (S): N 114.216 114.216 116.885 -2.669 RESID 22 (S): HA 4.391 4.391 4.503 -0.112 RESID 22 (S): CA 58.868 58.868 57.204 1.664 RESID 22 (S): CB 63.563 63.563 62.088 1.475 RESID 22 (S): H 8.277 8.277 8.324 -0.047 RESID 23 (A): N 125.173 125.173 124.903 0.270 RESID 23 (A): HA 4.247 4.247 4.274 -0.027 RESID 23 (A): CA 52.769 52.769 52.197 0.572 RESID 23 (A): CB 19.303 19.303 19.418 -0.115 RESID 23 (A): H 8.041 8.041 7.468 0.573 RESID 24 (K): N 120.879 120.879 126.742 -5.863 RESID 24 (K): HA 4.342 4.342 4.240 0.102 RESID 24 (K): CA 55.878 55.878 56.264 -0.386 RESID 24 (K): CB 33.158 33.158 30.772 2.386 RESID 24 (K): H 8.308 8.308 8.724 -0.416 RESID 25 (E): N 121.217 121.217 122.213 -0.996 RESID 25 (E): HA 4.104 4.104 3.973 0.131 RESID 25 (E): CA 57.857 57.857 59.080 -1.223 RESID 25 (E): CB 29.752 29.752 29.245 0.507 RESID 25 (E): H 8.569 8.569 8.177 0.392 RESID 26 (D): N 117.118 117.118 119.693 -2.575 RESID 26 (D): HA 4.566 4.566 4.484 0.082 RESID 26 (D): CA 54.021 54.021 56.360 -2.339 RESID 26 (D): CB 40.687 40.687 40.734 -0.047 RESID 26 (D): H 8.133 8.133 8.570 -0.437 RESID 27 (E): N 118.961 118.961 117.471 1.490 RESID 27 (E): HA 4.235 4.235 4.756 -0.521 RESID 27 (E): CA 56.646 56.646 55.956 0.690 RESID 27 (E): CB 30.661 30.661 29.965 0.696 RESID 27 (E): H 7.854 7.854 7.879 -0.025 RESID 28 (L): N 121.737 121.737 121.333 0.404 RESID 28 (L): HA 4.558 4.558 4.325 0.233 RESID 28 (L): CA 54.446 54.446 54.768 -0.322 RESID 28 (L): CB 43.272 43.272 41.358 1.915 RESID 28 (L): H 7.668 7.668 7.272 0.396 RESID 29 (D): N 126.728 126.728 124.353 2.375 RESID 29 (D): HA 4.813 4.813 4.759 0.054 RESID 29 (D): CA 52.808 52.808 53.806 -0.998 RESID 29 (D): CB 43.104 43.104 43.669 -0.564 RESID 29 (D): H 8.945 8.945 7.988 0.957 RESID 30 (D): N 120.298 120.298 121.987 -1.689 RESID 30 (D): HA 4.244 4.244 4.344 -0.100 RESID 30 (D): CA 57.353 57.353 56.989 0.364 RESID 30 (D): CB 40.143 40.143 41.288 -1.145 RESID 30 (D): H 8.493 8.493 8.654 -0.161 RESID 31 (Q): N 111.146 111.146 117.792 -6.646 RESID 31 (Q): HA 4.580 4.580 4.591 -0.011 RESID 31 (Q): CA 54.449 54.449 55.484 -1.035 RESID 31 (Q): CB 30.030 30.030 29.039 0.991 RESID 31 (Q): H 8.231 8.231 7.991 0.240 RESID 32 (T): N 123.365 123.365 118.495 4.870 RESID 32 (T): HA 3.851 3.851 3.826 0.025 RESID 32 (T): CA 62.779 62.779 61.511 1.268 RESID 32 (T): CB 69.835 69.835 68.740 1.095 RESID 32 (T): H 7.657 7.657 7.452 0.205 RESID 33 (P): HA 4.827 4.827 4.665 0.162 RESID 33 (P): CA 61.776 61.776 62.684 -0.908 RESID 33 (P): CB 29.884 29.884 31.915 -2.031 RESID 34 (L): N 126.593 126.593 126.748 -0.155 RESID 34 (L): HA 3.820 3.820 4.014 -0.194 RESID 34 (L): CA 57.775 57.775 57.449 0.326 RESID 34 (L): CB 42.523 42.523 41.873 0.650 RESID 34 (L): H 7.977 7.977 8.496 -0.519 RESID 35 (L): N 117.797 117.797 118.797 -1.000 RESID 35 (L): HA 4.514 4.514 4.290 0.224 RESID 35 (L): CA 56.542 56.542 57.121 -0.579 RESID 35 (L): CB 41.282 41.282 40.944 0.338 RESID 35 (L): H 8.186 8.186 7.878 0.308 RESID 36 (E): N 121.387 121.387 118.964 2.423 RESID 36 (E): HA 4.108 4.108 4.158 -0.050 RESID 36 (E): CA 59.084 59.084 59.169 -0.085 RESID 36 (E): CB 29.515 29.515 29.783 -0.268 RESID 36 (E): H 7.856 7.856 8.270 -0.414 RESID 37 (W): N 115.386 115.386 118.261 -2.875 RESID 37 (W): HA 4.935 4.935 4.838 0.097 RESID 37 (W): CA 56.067 56.067 56.084 -0.017 RESID 37 (W): CB 29.021 29.021 29.328 -0.307 RESID 37 (W): H 8.167 8.167 7.684 0.483 RESID 38 (G): N 106.787 106.787 107.240 -0.453 RESID 38 (G): CA 46.211 46.211 46.131 0.080 RESID 38 (G): H 7.699 7.699 7.477 0.222 RESID 39 (I): N 120.588 120.588 117.954 2.634 RESID 39 (I): HA 3.754 3.754 3.859 -0.105 RESID 39 (I): CA 63.883 63.883 63.738 0.145 RESID 39 (I): CB 38.526 38.526 38.249 0.277 RESID 39 (I): H 7.681 7.681 8.152 -0.471 RESID 40 (L): N 115.099 115.099 116.709 -1.610 RESID 40 (L): HA 4.917 4.917 4.497 0.420 RESID 40 (L): CA 52.268 52.268 55.316 -3.048 RESID 40 (L): CB 43.163 43.163 42.872 0.291 RESID 40 (L): H 7.307 7.307 7.327 -0.019 RESID 41 (N): N 117.194 117.194 116.654 0.540 RESID 41 (N): HA 4.586 4.586 4.367 0.219 RESID 41 (N): CA 51.909 51.909 54.130 -2.221 RESID 41 (N): CB 39.768 39.768 37.229 2.539 RESID 41 (N): H 8.416 8.416 8.482 -0.066 RESID 42 (S): N 113.273 113.273 111.679 1.594 RESID 42 (S): HA 4.101 4.101 3.899 0.202 RESID 42 (S): CA 61.028 61.028 60.843 0.185 RESID 42 (S): CB 65.688 65.688 61.877 3.811 RESID 42 (S): H 9.113 9.113 8.476 0.637 RESID 43 (M): N 118.824 118.824 120.886 -2.062 RESID 43 (M): HA 4.439 4.439 4.165 0.274 RESID 43 (M): CA 57.210 57.210 57.917 -0.707 RESID 43 (M): CB 32.468 32.468 31.814 0.654 RESID 43 (M): H 8.265 8.265 8.269 -0.004 RESID 44 (N): N 117.935 117.935 115.635 2.300 RESID 44 (N): HA 4.676 4.676 4.651 0.025 RESID 44 (N): CA 53.901 53.901 55.178 -1.277 RESID 44 (N): CB 38.401 38.401 39.219 -0.818 RESID 44 (N): H 8.305 8.305 7.725 0.580 RESID 45 (I): N 122.219 122.219 121.490 0.729 RESID 45 (I): HA 3.771 3.771 3.673 0.098 RESID 45 (I): CA 64.794 64.794 64.779 0.015 RESID 45 (I): CB 37.720 37.720 37.794 -0.074 RESID 45 (I): H 8.413 8.413 7.396 1.017 RESID 46 (V): N 120.187 120.187 118.666 1.521 RESID 46 (V): HA 3.701 3.701 3.619 0.082 RESID 46 (V): CA 66.237 66.237 66.685 -0.448 RESID 46 (V): CB 31.282 31.282 31.183 0.099 RESID 46 (V): H 7.375 7.375 7.994 -0.619 RESID 47 (K): N 118.554 118.554 119.216 -0.662 RESID 47 (K): HA 4.010 4.010 4.187 -0.177 RESID 47 (K): CA 59.961 59.961 59.032 0.929 RESID 47 (K): CB 32.080 32.080 31.896 0.184 RESID 47 (K): H 7.202 7.202 7.525 -0.323 RESID 48 (L): N 119.974 119.974 120.249 -0.275 RESID 48 (L): HA 4.258 4.258 4.283 -0.025 RESID 48 (L): CA 57.647 57.647 57.749 -0.103 RESID 48 (L): CB 41.635 41.635 41.225 0.410 RESID 48 (L): H 7.819 7.819 7.367 0.452 RESID 49 (M): N 118.141 118.141 118.422 -0.281 RESID 49 (M): HA 3.921 3.921 4.107 -0.186 RESID 49 (M): CA 60.269 60.269 60.137 0.132 RESID 49 (M): CB 33.073 33.073 32.472 0.601 RESID 49 (M): H 8.568 8.568 7.854 0.714 RESID 50 (V): N 122.433 122.433 117.292 5.141 RESID 50 (V): HA 3.498 3.498 3.778 -0.280 RESID 50 (V): CA 67.110 67.110 64.675 2.435 RESID 50 (V): CB 31.566 31.566 31.928 -0.362 RESID 50 (V): H 8.241 8.241 7.537 0.704 RESID 51 (Y): N 121.373 121.373 121.922 -0.549 RESID 51 (Y): HA 4.104 4.104 4.018 0.086 RESID 51 (Y): CA 61.850 61.850 62.354 -0.504 RESID 51 (Y): CB 38.107 38.107 38.527 -0.420 RESID 51 (Y): H 7.752 7.752 7.751 0.001 RESID 52 (I): N 118.393 118.393 117.964 0.429 RESID 52 (I): HA 3.290 3.290 3.570 -0.280 RESID 52 (I): CA 65.470 65.470 64.844 0.626 RESID 52 (I): CB 38.549 38.549 37.602 0.947 RESID 52 (I): H 8.402 8.402 8.014 0.388 RESID 53 (R): N 121.409 121.409 120.353 1.056 RESID 53 (R): HA 3.921 3.921 3.953 -0.032 RESID 53 (R): CA 59.481 59.481 59.030 0.451 RESID 53 (R): CB 30.291 30.291 29.598 0.693 RESID 53 (R): H 7.845 7.845 7.634 0.211 RESID 54 (D): N 120.002 120.002 117.329 2.673 RESID 54 (D): HA 4.319 4.319 4.389 -0.070 RESID 54 (D): CA 57.041 57.041 56.684 0.357 RESID 54 (D): CB 40.044 40.044 40.919 -0.875 RESID 54 (D): H 8.754 8.754 7.767 0.987 RESID 55 (E): N 117.526 117.526 119.240 -1.714 RESID 55 (E): HA 4.238 4.238 4.081 0.157 RESID 55 (E): CA 56.850 56.850 57.842 -0.992 RESID 55 (E): CB 29.347 29.347 29.968 -0.621 RESID 55 (E): H 8.689 8.689 7.984 0.705 RESID 56 (M): N 113.939 113.939 114.421 -0.482 RESID 56 (M): HA 4.563 4.563 4.746 -0.183 RESID 56 (M): CA 55.501 55.501 54.742 0.758 RESID 56 (M): CB 34.083 34.083 34.965 -0.882 RESID 56 (M): H 7.483 7.483 7.844 -0.361 RESID 57 (G): N 107.886 107.886 108.133 -0.247 RESID 57 (G): CA 46.518 46.518 45.380 1.138 RESID 57 (G): H 7.285 7.285 7.990 -0.705 RESID 58 (V): N 116.975 116.975 120.338 -3.363 RESID 58 (V): HA 4.298 4.298 4.325 -0.027 RESID 58 (V): CA 60.349 60.349 60.939 -0.590 RESID 58 (V): CB 34.850 34.850 34.247 0.603 RESID 58 (V): H 6.970 6.970 7.505 -0.535 RESID 59 (S): N 122.225 122.225 120.584 1.641 RESID 59 (S): HA 4.452 4.452 4.518 -0.066 RESID 59 (S): CA 56.717 56.717 57.169 -0.452 RESID 59 (S): CB 63.079 63.079 64.140 -1.061 RESID 59 (S): H 8.617 8.617 8.255 0.362 RESID 60 (I): N 128.255 128.255 125.711 2.544 RESID 60 (I): HA 4.014 4.014 4.241 -0.227 RESID 60 (I): CA 58.240 58.240 58.773 -0.533 RESID 60 (I): CB 38.181 38.181 36.342 1.839 RESID 60 (I): H 8.283 8.283 8.429 -0.146 RESID 61 (P): HA 4.497 4.497 4.679 -0.182 RESID 61 (P): CA 62.319 62.319 62.092 0.227 RESID 61 (P): CB 32.455 32.455 32.550 -0.095 RESID 62 (S): HA 4.050 4.050 4.235 -0.185 RESID 62 (S): CA 61.431 61.431 61.224 0.207 RESID 62 (S): CB 62.568 62.568 62.856 -0.288 RESID 63 (T): N 109.974 109.974 115.794 -5.820 RESID 63 (T): HA 4.080 4.080 4.273 -0.193 RESID 63 (T): CA 62.886 62.886 64.047 -1.161 RESID 63 (T): CB 69.356 69.356 68.865 0.491 RESID 63 (T): H 7.299 7.299 8.290 -0.991 RESID 64 (H): N 121.991 121.991 118.773 3.218 RESID 64 (H): HA 4.485 4.485 4.869 -0.384 RESID 64 (H): CA 56.238 56.238 55.973 0.265 RESID 64 (H): CB 29.810 29.810 30.159 -0.349 RESID 64 (H): H 8.133 8.133 7.830 0.303 RESID 65 (I): N 118.210 118.210 121.263 -3.053 RESID 65 (I): HA 4.166 4.166 4.408 -0.242 RESID 65 (I): CA 60.571 60.571 60.268 0.303 RESID 65 (I): CB 35.627 35.627 35.503 0.124 RESID 65 (I): H 7.200 7.200 7.360 -0.160 RESID 66 (T): N 114.063 114.063 120.091 -6.028 RESID 66 (T): HA 4.587 4.587 4.617 -0.030 RESID 66 (T): CA 59.881 59.881 60.713 -0.832 RESID 66 (T): CB 70.649 70.649 71.522 -0.873 RESID 66 (T): H 7.873 7.873 8.012 -0.139 RESID 67 (G): N 109.409 109.409 111.284 -1.875 RESID 67 (G): CA 47.200 47.200 46.389 0.811 RESID 67 (G): H 8.698 8.698 8.806 -0.108 RESID 68 (K): N 118.675 118.675 118.646 0.029 RESID 68 (K): HA 3.848 3.848 3.959 -0.111 RESID 68 (K): CA 58.537 58.537 58.115 0.422 RESID 68 (K): CB 32.307 32.307 31.920 0.387 RESID 68 (K): H 7.962 7.962 7.348 0.614 RESID 69 (Y): N 115.372 115.372 114.905 0.467 RESID 69 (Y): HA 4.212 4.212 4.501 -0.289 RESID 69 (Y): CA 59.126 59.126 57.880 1.246 RESID 69 (Y): CB 38.559 38.559 39.331 -0.772 RESID 69 (Y): H 6.844 6.844 7.459 -0.615 RESID 70 (F): N 112.395 112.395 115.613 -3.218 RESID 70 (F): HA 4.624 4.624 4.705 -0.081 RESID 70 (F): CA 56.990 56.990 57.794 -0.804 RESID 70 (F): CB 40.268 40.268 39.455 0.813 RESID 70 (F): H 7.369 7.369 7.401 -0.032 RESID 71 (K): N 113.617 113.617 119.166 -5.549 RESID 71 (K): HA 3.873 3.873 3.999 -0.126 RESID 71 (K): CA 59.617 59.617 59.639 -0.022 RESID 71 (K): CB 33.055 33.055 32.667 0.388 RESID 71 (K): H 6.933 6.933 8.344 -1.411 RESID 72 (D): N 110.487 110.487 112.659 -2.172 RESID 72 (D): HA 4.439 4.439 4.764 -0.325 RESID 72 (D): CA 52.451 52.451 52.469 -0.018 RESID 72 (D): CB 42.251 42.251 43.428 -1.177 RESID 72 (D): H 7.360 7.360 7.387 -0.027 RESID 73 (L): N 120.275 120.275 119.927 0.348 RESID 73 (L): HA 3.912 3.912 4.088 -0.176 RESID 73 (L): CA 58.090 58.090 57.738 0.352 RESID 73 (L): CB 42.519 42.519 42.318 0.201 RESID 73 (L): H 9.970 9.970 8.357 1.613 RESID 74 (N): N 119.475 119.475 117.317 2.158 RESID 74 (N): HA 4.402 4.402 4.527 -0.125 RESID 74 (N): CA 56.228 56.228 55.424 0.804 RESID 74 (N): CB 37.531 37.531 37.452 0.079 RESID 74 (N): H 7.879 7.879 8.372 -0.493 RESID 75 (A): N 125.108 125.108 122.472 2.636 RESID 75 (A): HA 4.096 4.096 4.100 -0.004 RESID 75 (A): CA 55.365 55.365 54.767 0.598 RESID 75 (A): CB 18.549 18.549 18.634 -0.085 RESID 75 (A): H 8.940 8.940 8.146 0.794 RESID 76 (I): N 119.521 119.521 118.449 1.072 RESID 76 (I): HA 3.605 3.605 3.784 -0.179 RESID 76 (I): CA 65.196 65.196 64.753 0.443 RESID 76 (I): CB 38.953 38.953 37.507 1.446 RESID 76 (I): H 8.373 8.373 8.251 0.122 RESID 77 (S): N 114.069 114.069 115.544 -1.475 RESID 77 (S): HA 3.876 3.876 4.138 -0.262 RESID 77 (S): CA 62.645 62.645 61.636 1.009 RESID 77 (S): CB 62.871 62.871 62.704 0.167 RESID 77 (S): H 8.229 8.229 7.987 0.242 RESID 78 (R): N 121.691 121.691 119.857 1.834 RESID 78 (R): HA 4.127 4.127 4.217 -0.090 RESID 78 (R): CA 59.317 59.317 58.303 1.014 RESID 78 (R): CB 29.779 29.779 29.706 0.073 RESID 78 (R): H 8.066 8.066 7.457 0.609 RESID 79 (T): N 119.001 119.001 117.597 1.404 RESID 79 (T): HA 4.522 4.522 4.264 0.258 RESID 79 (T): CA 68.228 68.228 66.045 2.183 RESID 79 (T): CB 67.245 67.245 68.749 -1.504 RESID 79 (T): H 8.358 8.358 7.616 0.742 RESID 80 (V): N 120.664 120.664 120.854 -0.190 RESID 80 (V): HA 3.339 3.339 3.670 -0.331 RESID 80 (V): CA 67.555 67.555 65.538 2.017 RESID 80 (V): CB 31.461 31.461 31.839 -0.378 RESID 80 (V): H 8.242 8.242 8.233 0.009 RESID 81 (E): N 118.095 118.095 118.680 -0.585 RESID 81 (E): HA 3.942 3.942 4.039 -0.097 RESID 81 (E): CA 59.657 59.657 59.128 0.529 RESID 81 (E): CB 29.806 29.806 29.011 0.795 RESID 81 (E): H 8.299 8.299 7.677 0.622 RESID 82 (Q): N 119.961 119.961 119.562 0.399 RESID 82 (Q): HA 4.113 4.113 4.094 0.019 RESID 82 (Q): CA 58.915 58.915 58.633 0.282 RESID 82 (Q): CB 28.118 28.118 28.212 -0.094 RESID 82 (Q): H 8.436 8.436 7.739 0.697 RESID 83 (L): N 119.917 119.917 120.342 -0.425 RESID 83 (L): HA 4.073 4.073 4.017 0.056 RESID 83 (L): CA 57.370 57.370 57.092 0.278 RESID 83 (L): CB 41.645 41.645 41.403 0.242 RESID 83 (L): H 8.135 8.135 7.663 0.472 RESID 84 (K): N 121.078 121.078 119.831 1.247 RESID 84 (K): HA 3.950 3.950 3.849 0.101 RESID 84 (K): CA 59.323 59.323 59.970 -0.647 RESID 84 (K): CB 32.272 32.272 31.963 0.309 RESID 84 (K): H 8.375 8.375 7.667 0.708 RESID 85 (A): N 122.166 122.166 121.077 1.089 RESID 85 (A): HA 4.191 4.191 4.124 0.067 RESID 85 (A): CA 54.383 54.383 54.707 -0.324 RESID 85 (A): CB 18.148 18.148 18.085 0.063 RESID 85 (A): H 7.838 7.838 7.819 0.019 RESID 86 (E): N 117.844 117.844 116.439 1.405 RESID 86 (E): HA 4.115 4.115 4.086 0.029 RESID 86 (E): CA 58.507 58.507 58.387 0.120 RESID 86 (E): CB 29.855 29.855 30.011 -0.156 RESID 86 (E): H 8.052 8.052 7.811 0.241 RESID 87 (S): N 114.813 114.813 113.851 0.962 RESID 87 (S): HA 4.359 4.359 4.451 -0.092 RESID 87 (S): CA 59.758 59.758 59.434 0.324 RESID 87 (S): CB 63.477 63.477 64.180 -0.703 RESID 87 (S): H 7.907 7.907 7.902 0.005 RESID 88 (A): N 124.300 124.300 123.627 0.673 RESID 88 (A): HA 4.282 4.282 4.468 -0.186 RESID 88 (A): CA 53.054 53.054 51.621 1.433 RESID 88 (A): CB 18.741 18.741 19.767 -1.026 RESID 88 (A): H 7.816 7.816 7.765 0.051 RESID 89 (L): N 119.440 119.440 114.944 4.496 RESID 89 (L): HA 4.219 4.219 4.229 -0.010 RESID 89 (L): CA 55.647 55.647 55.748 -0.101 RESID 89 (L): CB 42.164 42.164 41.355 0.809 RESID 89 (L): H 7.762 7.762 8.052 -0.290 N HA C CA CB H RESID 3 (G): 0.498 ----- ----- -0.728 ----- -0.098 RESID 4 (E): 1.070 -0.062 ----- -0.377 0.026 0.149 RESID 5 (E): 0.531 -0.118 ----- -0.129 0.600 0.314 RESID 6 (V): 2.002 -0.297 ----- 1.987 0.267 0.238 RESID 7 (K): -1.513 -0.113 ----- 0.526 0.108 0.586 RESID 8 (E): -0.594 0.129 ----- -0.433 0.093 -0.014 RESID 9 (K): 0.195 -0.115 ----- 1.197 0.184 0.630 RESID 10 (I): -2.097 0.118 ----- 1.370 0.752 0.025 RESID 11 (R): 2.562 -0.440 ----- 2.034 1.158 1.218 RESID 12 (R): -2.712 -0.173 ----- 0.537 -0.062 0.111 RESID 13 (Y): -1.245 -0.132 ----- 0.707 0.544 -0.141 RESID 14 (I): -1.916 -0.107 ----- 0.261 0.049 0.562 RESID 15 (M): -0.651 -0.223 ----- 2.745 2.208 0.754 RESID 16 (E): -3.438 -0.044 ----- -1.019 0.674 0.182 RESID 17 (D): -1.191 0.126 ----- -0.785 1.718 0.270 RESID 18 (L): -3.715 0.496 ----- -1.080 -0.176 -0.246 RESID 19 (I): 4.982 -0.049 ----- 1.879 -0.989 -0.072 RESID 20 (G): 1.256 ----- ----- 0.083 ----- 0.532 RESID 21 (P): ----- 0.077 ----- 0.105 0.016 ----- RESID 22 (S): -2.669 -0.112 ----- 1.664 1.475 -0.047 RESID 23 (A): 0.270 -0.027 ----- 0.572 -0.115 0.573 RESID 24 (K): -5.863 0.102 ----- -0.386 2.386 -0.416 RESID 25 (E): -0.996 0.131 ----- -1.223 0.507 0.392 RESID 26 (D): -2.575 0.082 ----- -2.339 -0.047 -0.437 RESID 27 (E): 1.490 -0.521 ----- 0.690 0.696 -0.025 RESID 28 (L): 0.404 0.233 ----- -0.322 1.915 0.396 RESID 29 (D): 2.375 0.054 ----- -0.998 -0.564 0.957 RESID 30 (D): -1.689 -0.100 ----- 0.364 -1.145 -0.161 RESID 31 (Q): -6.646 -0.011 ----- -1.035 0.991 0.240 RESID 32 (T): 4.870 0.025 ----- 1.268 1.095 0.205 RESID 33 (P): ----- 0.162 ----- -0.908 -2.031 ----- RESID 34 (L): -0.155 -0.194 ----- 0.326 0.650 -0.519 RESID 35 (L): -1.000 0.224 ----- -0.579 0.338 0.308 RESID 36 (E): 2.423 -0.050 ----- -0.085 -0.268 -0.414 RESID 37 (W): -2.875 0.097 ----- -0.017 -0.307 0.483 RESID 38 (G): -0.453 ----- ----- 0.080 ----- 0.222 RESID 39 (I): 2.634 -0.105 ----- 0.145 0.277 -0.471 RESID 40 (L): -1.610 0.420 ----- -3.048 0.291 -0.019 RESID 41 (N): 0.540 0.219 ----- -2.221 2.539 -0.066 RESID 42 (S): 1.594 0.202 ----- 0.185 3.811 0.637 RESID 43 (M): -2.062 0.274 ----- -0.707 0.654 -0.004 RESID 44 (N): 2.300 0.025 ----- -1.277 -0.818 0.580 RESID 45 (I): 0.729 0.098 ----- 0.015 -0.074 1.017 RESID 46 (V): 1.521 0.082 ----- -0.448 0.099 -0.619 RESID 47 (K): -0.662 -0.177 ----- 0.929 0.184 -0.323 RESID 48 (L): -0.275 -0.025 ----- -0.103 0.410 0.452 RESID 49 (M): -0.281 -0.186 ----- 0.132 0.601 0.714 RESID 50 (V): 5.141 -0.280 ----- 2.435 -0.362 0.704 RESID 51 (Y): -0.549 0.086 ----- -0.504 -0.420 0.001 RESID 52 (I): 0.429 -0.280 ----- 0.626 0.947 0.388 RESID 53 (R): 1.056 -0.032 ----- 0.451 0.693 0.211 RESID 54 (D): 2.673 -0.070 ----- 0.357 -0.875 0.987 RESID 55 (E): -1.714 0.157 ----- -0.992 -0.621 0.705 RESID 56 (M): -0.482 -0.183 ----- 0.758 -0.882 -0.361 RESID 57 (G): -0.247 ----- ----- 1.138 ----- -0.705 RESID 58 (V): -3.363 -0.027 ----- -0.590 0.603 -0.535 RESID 59 (S): 1.641 -0.066 ----- -0.452 -1.061 0.362 RESID 60 (I): 2.544 -0.227 ----- -0.533 1.839 -0.146 RESID 61 (P): ----- -0.182 ----- 0.227 -0.095 ----- RESID 62 (S): ----- -0.185 ----- 0.207 -0.288 ----- RESID 63 (T): -5.820 -0.193 ----- -1.161 0.491 -0.991 RESID 64 (H): 3.218 -0.384 ----- 0.265 -0.349 0.303 RESID 65 (I): -3.053 -0.242 ----- 0.303 0.124 -0.160 RESID 66 (T): -6.028 -0.030 ----- -0.832 -0.873 -0.139 RESID 67 (G): -1.875 ----- ----- 0.811 ----- -0.108 RESID 68 (K): 0.029 -0.111 ----- 0.422 0.387 0.614 RESID 69 (Y): 0.467 -0.289 ----- 1.246 -0.772 -0.615 RESID 70 (F): -3.218 -0.081 ----- -0.804 0.813 -0.032 RESID 71 (K): -5.549 -0.126 ----- -0.022 0.388 -1.411 RESID 72 (D): -2.172 -0.325 ----- -0.018 -1.177 -0.027 RESID 73 (L): 0.348 -0.176 ----- 0.352 0.201 1.613 RESID 74 (N): 2.158 -0.125 ----- 0.804 0.079 -0.493 RESID 75 (A): 2.636 -0.004 ----- 0.598 -0.085 0.794 RESID 76 (I): 1.072 -0.179 ----- 0.443 1.446 0.122 RESID 77 (S): -1.475 -0.262 ----- 1.009 0.167 0.242 RESID 78 (R): 1.834 -0.090 ----- 1.014 0.073 0.609 RESID 79 (T): 1.404 0.258 ----- 2.183 -1.504 0.742 RESID 80 (V): -0.190 -0.331 ----- 2.017 -0.378 0.009 RESID 81 (E): -0.585 -0.097 ----- 0.529 0.795 0.622 RESID 82 (Q): 0.399 0.019 ----- 0.282 -0.094 0.697 RESID 83 (L): -0.425 0.056 ----- 0.278 0.242 0.472 RESID 84 (K): 1.247 0.101 ----- -0.647 0.309 0.708 RESID 85 (A): 1.089 0.067 ----- -0.324 0.063 0.019 RESID 86 (E): 1.405 0.029 ----- 0.120 -0.156 0.241 RESID 87 (S): 0.962 -0.092 ----- 0.324 -0.703 0.005 RESID 88 (A): 0.673 -0.186 ----- 1.433 -1.026 0.051 RESID 89 (L): 4.496 -0.010 ----- -0.101 0.809 -0.290 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 83 Average Difference: 0.174 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 93 Average Difference: 0.028 +/- 0.193 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: 1.023 ppm Count: 88 Average Difference: -0.145 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 83 Average Difference: -0.214 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 83 Average Difference: -0.167 +/- 0.504 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.040 -0.337 RESID 2 (D): CA 54.038 54.038 53.457 0.581 RESID 2 (D): CB 41.540 41.540 42.918 -1.378 RESID 3 (G): N 109.391 109.391 107.536 1.855 RESID 3 (G): CA 46.637 46.637 45.654 0.983 RESID 3 (G): H 8.713 8.713 8.218 0.495 RESID 4 (E): N 120.625 120.625 119.692 0.933 RESID 4 (E): HA 4.200 4.200 4.183 0.017 RESID 4 (E): CA 58.109 58.109 57.993 0.116 RESID 4 (E): CB 29.787 29.787 29.681 0.106 RESID 4 (E): H 8.276 8.276 8.574 -0.298 RESID 5 (E): N 121.687 121.687 119.464 2.223 RESID 5 (E): HA 4.174 4.174 4.179 -0.005 RESID 5 (E): CA 58.620 58.620 59.049 -0.429 RESID 5 (E): CB 29.819 29.819 29.531 0.288 RESID 5 (E): H 8.253 8.253 8.450 -0.197 RESID 6 (V): N 120.224 120.224 117.782 2.442 RESID 6 (V): HA 3.592 3.592 3.797 -0.205 RESID 6 (V): CA 66.608 66.608 65.558 1.050 RESID 6 (V): CB 32.019 32.019 31.032 0.987 RESID 6 (V): H 8.141 8.141 7.523 0.618 RESID 7 (K): N 118.695 118.695 120.409 -1.714 RESID 7 (K): HA 3.773 3.773 3.887 -0.114 RESID 7 (K): CA 60.822 60.822 60.444 0.378 RESID 7 (K): CB 32.270 32.270 31.995 0.275 RESID 7 (K): H 8.094 8.094 7.571 0.523 RESID 8 (E): N 117.160 117.160 118.025 -0.865 RESID 8 (E): HA 4.173 4.173 4.174 -0.001 RESID 8 (E): CA 58.823 58.823 58.906 -0.083 RESID 8 (E): CB 29.145 29.145 28.701 0.444 RESID 8 (E): H 7.872 7.872 8.061 -0.189 RESID 9 (K): N 119.680 119.680 119.949 -0.269 RESID 9 (K): HA 4.073 4.073 4.261 -0.188 RESID 9 (K): CA 59.881 59.881 58.992 0.889 RESID 9 (K): CB 32.425 32.425 32.511 -0.086 RESID 9 (K): H 8.099 8.099 7.344 0.755 RESID 10 (I): N 119.485 119.485 121.269 -1.784 RESID 10 (I): HA 3.707 3.707 3.780 -0.073 RESID 10 (I): CA 65.313 65.313 63.034 2.279 RESID 10 (I): CB 37.492 37.492 36.827 0.665 RESID 10 (I): H 8.206 8.206 8.233 -0.027 RESID 11 (R): N 121.174 121.174 119.791 1.383 RESID 11 (R): HA 3.607 3.607 3.872 -0.265 RESID 11 (R): CA 60.538 60.538 60.294 0.244 RESID 11 (R): CB 30.469 30.469 29.883 0.586 RESID 11 (R): H 8.842 8.842 7.998 0.844 RESID 12 (R): N 116.572 116.572 118.716 -2.144 RESID 12 (R): HA 3.939 3.939 4.101 -0.162 RESID 12 (R): CA 59.128 59.128 58.811 0.317 RESID 12 (R): CB 29.488 29.488 29.692 -0.204 RESID 12 (R): H 8.120 8.120 7.861 0.259 RESID 13 (Y): N 120.022 120.022 120.930 -0.908 RESID 13 (Y): HA 4.045 4.045 4.069 -0.024 RESID 13 (Y): CA 61.862 61.862 60.923 0.939 RESID 13 (Y): CB 38.450 38.450 37.691 0.759 RESID 13 (Y): H 7.742 7.742 7.731 0.011 RESID 14 (I): N 117.773 117.773 118.787 -1.014 RESID 14 (I): HA 3.231 3.231 3.246 -0.015 RESID 14 (I): CA 65.782 65.782 65.477 0.305 RESID 14 (I): CB 37.783 37.783 37.703 0.080 RESID 14 (I): H 8.460 8.460 7.990 0.470 RESID 15 (M): N 116.188 116.188 117.478 -1.290 RESID 15 (M): HA 3.937 3.937 4.128 -0.191 RESID 15 (M): CA 59.310 59.310 57.206 2.103 RESID 15 (M): CB 32.886 32.886 31.132 1.754 RESID 15 (M): H 8.256 8.256 7.440 0.816 RESID 16 (E): N 116.424 116.424 118.237 -1.813 RESID 16 (E): HA 3.978 3.978 4.088 -0.110 RESID 16 (E): CA 58.739 58.739 58.812 -0.074 RESID 16 (E): CB 30.097 30.097 29.143 0.954 RESID 16 (E): H 8.618 8.618 8.470 0.148 RESID 17 (D): N 116.993 116.993 118.047 -1.054 RESID 17 (D): HA 4.591 4.591 4.532 0.059 RESID 17 (D): CA 55.448 55.448 55.927 -0.479 RESID 17 (D): CB 42.633 42.633 41.169 1.464 RESID 17 (D): H 8.109 8.109 7.692 0.417 RESID 18 (L): N 115.680 115.680 120.534 -4.854 RESID 18 (L): HA 4.484 4.484 3.965 0.519 RESID 18 (L): CA 56.053 56.053 57.577 -1.524 RESID 18 (L): CB 41.055 41.055 41.604 -0.549 RESID 18 (L): H 7.148 7.148 7.376 -0.228 RESID 19 (I): N 120.752 120.752 116.367 4.385 RESID 19 (I): HA 3.968 3.968 4.059 -0.091 RESID 19 (I): CA 63.773 63.773 61.553 2.220 RESID 19 (I): CB 37.956 37.956 39.103 -1.147 RESID 19 (I): H 8.019 8.019 8.051 -0.032 RESID 20 (G): N 108.656 108.656 106.938 1.718 RESID 20 (G): CA 44.549 44.549 44.391 0.158 RESID 20 (G): H 8.119 8.119 7.661 0.458 RESID 21 (P): HA 4.379 4.379 4.399 -0.020 RESID 21 (P): CA 64.363 64.363 63.909 0.454 RESID 21 (P): CB 31.995 31.995 31.833 0.162 RESID 22 (S): N 114.216 114.216 116.704 -2.488 RESID 22 (S): HA 4.391 4.391 4.528 -0.137 RESID 22 (S): CA 58.868 58.868 57.245 1.623 RESID 22 (S): CB 63.563 63.563 61.965 1.599 RESID 22 (S): H 8.277 8.277 8.392 -0.115 RESID 23 (A): N 125.173 125.173 124.394 0.779 RESID 23 (A): HA 4.247 4.247 4.250 -0.003 RESID 23 (A): CA 52.769 52.769 52.617 0.152 RESID 23 (A): CB 19.303 19.303 19.469 -0.166 RESID 23 (A): H 8.041 8.041 7.148 0.893 RESID 24 (K): N 120.879 120.879 125.129 -4.250 RESID 24 (K): HA 4.342 4.342 4.268 0.074 RESID 24 (K): CA 55.878 55.878 55.946 -0.068 RESID 24 (K): CB 33.158 33.158 30.125 3.033 RESID 24 (K): H 8.308 8.308 8.494 -0.186 RESID 25 (E): N 121.217 121.217 123.001 -1.784 RESID 25 (E): HA 4.104 4.104 3.961 0.143 RESID 25 (E): CA 57.857 57.857 59.068 -1.211 RESID 25 (E): CB 29.752 29.752 29.328 0.425 RESID 25 (E): H 8.569 8.569 8.065 0.504 RESID 26 (D): N 117.118 117.118 118.974 -1.856 RESID 26 (D): HA 4.566 4.566 4.490 0.076 RESID 26 (D): CA 54.021 54.021 56.359 -2.338 RESID 26 (D): CB 40.687 40.687 40.578 0.109 RESID 26 (D): H 8.133 8.133 8.562 -0.429 RESID 27 (E): N 118.961 118.961 116.875 2.086 RESID 27 (E): HA 4.235 4.235 4.401 -0.166 RESID 27 (E): CA 56.646 56.646 56.772 -0.126 RESID 27 (E): CB 30.661 30.661 30.643 0.018 RESID 27 (E): H 7.854 7.854 7.769 0.085 RESID 28 (L): N 121.737 121.737 121.440 0.297 RESID 28 (L): HA 4.558 4.558 4.090 0.468 RESID 28 (L): CA 54.446 54.446 55.528 -1.082 RESID 28 (L): CB 43.272 43.272 41.401 1.871 RESID 28 (L): H 7.668 7.668 7.077 0.591 RESID 29 (D): N 126.728 126.728 123.998 2.730 RESID 29 (D): HA 4.813 4.813 4.707 0.106 RESID 29 (D): CA 52.808 52.808 53.264 -0.456 RESID 29 (D): CB 43.104 43.104 43.559 -0.455 RESID 29 (D): H 8.945 8.945 8.083 0.862 RESID 30 (D): N 120.298 120.298 118.503 1.795 RESID 30 (D): HA 4.244 4.244 4.401 -0.157 RESID 30 (D): CA 57.353 57.353 56.295 1.058 RESID 30 (D): CB 40.143 40.143 41.134 -0.991 RESID 30 (D): H 8.493 8.493 8.577 -0.084 RESID 31 (Q): N 111.146 111.146 117.790 -6.644 RESID 31 (Q): HA 4.580 4.580 4.364 0.216 RESID 31 (Q): CA 54.449 54.449 55.668 -1.219 RESID 31 (Q): CB 30.030 30.030 29.098 0.932 RESID 31 (Q): H 8.231 8.231 8.083 0.148 RESID 32 (T): N 123.365 123.365 116.345 7.020 RESID 32 (T): HA 3.851 3.851 4.214 -0.363 RESID 32 (T): CA 62.779 62.779 59.991 2.788 RESID 32 (T): CB 69.835 69.835 68.766 1.069 RESID 32 (T): H 7.657 7.657 7.487 0.170 RESID 33 (P): HA 4.827 4.827 4.828 -0.001 RESID 33 (P): CA 61.776 61.776 62.512 -0.736 RESID 33 (P): CB 29.884 29.884 32.131 -2.247 RESID 34 (L): N 126.593 126.593 127.116 -0.523 RESID 34 (L): HA 3.820 3.820 4.016 -0.196 RESID 34 (L): CA 57.775 57.775 57.791 -0.016 RESID 34 (L): CB 42.523 42.523 41.169 1.355 RESID 34 (L): H 7.977 7.977 8.301 -0.324 RESID 35 (L): N 117.797 117.797 119.002 -1.205 RESID 35 (L): HA 4.514 4.514 4.030 0.484 RESID 35 (L): CA 56.542 56.542 57.962 -1.420 RESID 35 (L): CB 41.282 41.282 40.745 0.537 RESID 35 (L): H 8.186 8.186 7.969 0.217 RESID 36 (E): N 121.387 121.387 119.574 1.813 RESID 36 (E): HA 4.108 4.108 4.127 -0.019 RESID 36 (E): CA 59.084 59.084 59.182 -0.098 RESID 36 (E): CB 29.515 29.515 29.617 -0.102 RESID 36 (E): H 7.856 7.856 8.389 -0.533 RESID 37 (W): N 115.386 115.386 118.321 -2.935 RESID 37 (W): HA 4.935 4.935 4.681 0.254 RESID 37 (W): CA 56.067 56.067 57.674 -1.607 RESID 37 (W): CB 29.021 29.021 29.343 -0.322 RESID 37 (W): H 8.167 8.167 7.872 0.295 RESID 38 (G): N 106.787 106.787 107.608 -0.821 RESID 38 (G): CA 46.211 46.211 46.157 0.054 RESID 38 (G): H 7.699 7.699 7.736 -0.037 RESID 39 (I): N 120.588 120.588 118.032 2.556 RESID 39 (I): HA 3.754 3.754 3.931 -0.177 RESID 39 (I): CA 63.883 63.883 63.083 0.800 RESID 39 (I): CB 38.526 38.526 38.684 -0.158 RESID 39 (I): H 7.681 7.681 8.081 -0.400 RESID 40 (L): N 115.099 115.099 117.920 -2.821 RESID 40 (L): HA 4.917 4.917 4.634 0.283 RESID 40 (L): CA 52.268 52.268 53.623 -1.355 RESID 40 (L): CB 43.163 43.163 44.326 -1.163 RESID 40 (L): H 7.307 7.307 7.364 -0.057 RESID 41 (N): N 117.194 117.194 120.351 -3.157 RESID 41 (N): HA 4.586 4.586 4.689 -0.103 RESID 41 (N): CA 51.909 51.909 53.337 -1.428 RESID 41 (N): CB 39.768 39.768 41.949 -2.181 RESID 41 (N): H 8.416 8.416 8.361 0.055 RESID 42 (S): N 113.273 113.273 117.057 -3.784 RESID 42 (S): HA 4.101 4.101 4.073 0.028 RESID 42 (S): CA 61.028 61.028 61.970 -0.942 RESID 42 (S): CB 65.688 65.688 62.992 2.696 RESID 42 (S): H 9.113 9.113 8.753 0.360 RESID 43 (M): N 118.824 118.824 118.280 0.544 RESID 43 (M): HA 4.439 4.439 4.236 0.203 RESID 43 (M): CA 57.210 57.210 58.027 -0.817 RESID 43 (M): CB 32.468 32.468 32.405 0.063 RESID 43 (M): H 8.265 8.265 8.312 -0.047 RESID 44 (N): N 117.935 117.935 114.666 3.269 RESID 44 (N): HA 4.676 4.676 4.731 -0.055 RESID 44 (N): CA 53.901 53.901 53.185 0.716 RESID 44 (N): CB 38.401 38.401 39.070 -0.669 RESID 44 (N): H 8.305 8.305 8.093 0.212 RESID 45 (I): N 122.219 122.219 121.896 0.323 RESID 45 (I): HA 3.771 3.771 3.791 -0.020 RESID 45 (I): CA 64.794 64.794 63.817 0.977 RESID 45 (I): CB 37.720 37.720 37.907 -0.187 RESID 45 (I): H 8.413 8.413 7.830 0.583 RESID 46 (V): N 120.187 120.187 119.207 0.980 RESID 46 (V): HA 3.701 3.701 3.761 -0.060 RESID 46 (V): CA 66.237 66.237 65.755 0.482 RESID 46 (V): CB 31.282 31.282 31.065 0.217 RESID 46 (V): H 7.375 7.375 8.013 -0.638 RESID 47 (K): N 118.554 118.554 119.667 -1.113 RESID 47 (K): HA 4.010 4.010 4.219 -0.209 RESID 47 (K): CA 59.961 59.961 58.943 1.018 RESID 47 (K): CB 32.080 32.080 31.921 0.159 RESID 47 (K): H 7.202 7.202 7.375 -0.173 RESID 48 (L): N 119.974 119.974 119.844 0.130 RESID 48 (L): HA 4.258 4.258 4.305 -0.047 RESID 48 (L): CA 57.647 57.647 57.833 -0.186 RESID 48 (L): CB 41.635 41.635 41.231 0.404 RESID 48 (L): H 7.819 7.819 7.510 0.309 RESID 49 (M): N 118.141 118.141 117.790 0.351 RESID 49 (M): HA 3.921 3.921 4.180 -0.259 RESID 49 (M): CA 60.269 60.269 59.507 0.762 RESID 49 (M): CB 33.073 33.073 32.406 0.667 RESID 49 (M): H 8.568 8.568 7.471 1.097 RESID 50 (V): N 122.433 122.433 117.926 4.507 RESID 50 (V): HA 3.498 3.498 3.813 -0.315 RESID 50 (V): CA 67.110 67.110 64.903 2.207 RESID 50 (V): CB 31.566 31.566 31.885 -0.319 RESID 50 (V): H 8.241 8.241 7.722 0.519 RESID 51 (Y): N 121.373 121.373 121.190 0.183 RESID 51 (Y): HA 4.104 4.104 3.987 0.117 RESID 51 (Y): CA 61.850 61.850 62.318 -0.468 RESID 51 (Y): CB 38.107 38.107 38.327 -0.220 RESID 51 (Y): H 7.752 7.752 7.531 0.221 RESID 52 (I): N 118.393 118.393 118.408 -0.015 RESID 52 (I): HA 3.290 3.290 3.731 -0.441 RESID 52 (I): CA 65.470 65.470 64.201 1.269 RESID 52 (I): CB 38.549 38.549 37.525 1.024 RESID 52 (I): H 8.402 8.402 8.206 0.196 RESID 53 (R): N 121.409 121.409 119.920 1.489 RESID 53 (R): HA 3.921 3.921 3.993 -0.072 RESID 53 (R): CA 59.481 59.481 59.693 -0.212 RESID 53 (R): CB 30.291 30.291 29.994 0.297 RESID 53 (R): H 7.845 7.845 7.664 0.181 RESID 54 (D): N 120.002 120.002 118.017 1.985 RESID 54 (D): HA 4.319 4.319 4.475 -0.156 RESID 54 (D): CA 57.041 57.041 56.531 0.510 RESID 54 (D): CB 40.044 40.044 41.113 -1.069 RESID 54 (D): H 8.754 8.754 7.552 1.202 RESID 55 (E): N 117.526 117.526 118.569 -1.043 RESID 55 (E): HA 4.238 4.238 3.990 0.248 RESID 55 (E): CA 56.850 56.850 58.582 -1.732 RESID 55 (E): CB 29.347 29.347 29.761 -0.414 RESID 55 (E): H 8.689 8.689 7.998 0.691 RESID 56 (M): N 113.939 113.939 116.393 -2.454 RESID 56 (M): HA 4.563 4.563 4.436 0.127 RESID 56 (M): CA 55.501 55.501 54.810 0.691 RESID 56 (M): CB 34.083 34.083 33.581 0.502 RESID 56 (M): H 7.483 7.483 7.649 -0.166 RESID 57 (G): N 107.886 107.886 106.263 1.623 RESID 57 (G): CA 46.518 46.518 45.022 1.496 RESID 57 (G): H 7.285 7.285 7.921 -0.636 RESID 58 (V): N 116.975 116.975 118.983 -2.008 RESID 58 (V): HA 4.298 4.298 4.384 -0.086 RESID 58 (V): CA 60.349 60.349 59.983 0.366 RESID 58 (V): CB 34.850 34.850 33.832 1.018 RESID 58 (V): H 6.970 6.970 7.545 -0.575 RESID 59 (S): N 122.225 122.225 122.119 0.106 RESID 59 (S): HA 4.452 4.452 4.384 0.068 RESID 59 (S): CA 56.717 56.717 58.187 -1.470 RESID 59 (S): CB 63.079 63.079 63.835 -0.756 RESID 59 (S): H 8.617 8.617 8.356 0.261 RESID 60 (I): N 128.255 128.255 128.513 -0.258 RESID 60 (I): HA 4.014 4.014 4.408 -0.394 RESID 60 (I): CA 58.240 58.240 57.669 0.572 RESID 60 (I): CB 38.181 38.181 36.588 1.593 RESID 60 (I): H 8.283 8.283 8.444 -0.161 RESID 61 (P): HA 4.497 4.497 4.619 -0.122 RESID 61 (P): CA 62.319 62.319 62.044 0.276 RESID 61 (P): CB 32.455 32.455 32.559 -0.104 RESID 62 (S): HA 4.050 4.050 4.276 -0.226 RESID 62 (S): CA 61.431 61.431 61.421 0.010 RESID 62 (S): CB 62.568 62.568 62.374 0.194 RESID 63 (T): N 109.974 109.974 114.668 -4.694 RESID 63 (T): HA 4.080 4.080 4.247 -0.167 RESID 63 (T): CA 62.886 62.886 64.165 -1.279 RESID 63 (T): CB 69.356 69.356 68.314 1.042 RESID 63 (T): H 7.299 7.299 8.305 -1.006 RESID 64 (H): N 121.991 121.991 118.317 3.674 RESID 64 (H): HA 4.485 4.485 5.048 -0.563 RESID 64 (H): CA 56.238 56.238 53.566 2.671 RESID 64 (H): CB 29.810 29.810 30.442 -0.632 RESID 64 (H): H 8.133 8.133 7.676 0.457 RESID 65 (I): N 118.210 118.210 123.506 -5.296 RESID 65 (I): HA 4.166 4.166 4.490 -0.324 RESID 65 (I): CA 60.571 60.571 60.309 0.262 RESID 65 (I): CB 35.627 35.627 35.524 0.103 RESID 65 (I): H 7.200 7.200 7.658 -0.458 RESID 66 (T): N 114.063 114.063 121.893 -7.830 RESID 66 (T): HA 4.587 4.587 4.589 -0.002 RESID 66 (T): CA 59.881 59.881 60.826 -0.945 RESID 66 (T): CB 70.649 70.649 71.907 -1.258 RESID 66 (T): H 7.873 7.873 7.984 -0.111 RESID 67 (G): N 109.409 109.409 109.965 -0.556 RESID 67 (G): CA 47.200 47.200 47.134 0.066 RESID 67 (G): H 8.698 8.698 8.730 -0.032 RESID 68 (K): N 118.675 118.675 119.554 -0.879 RESID 68 (K): HA 3.848 3.848 3.975 -0.127 RESID 68 (K): CA 58.537 58.537 58.540 -0.003 RESID 68 (K): CB 32.307 32.307 31.899 0.408 RESID 68 (K): H 7.962 7.962 7.839 0.123 RESID 69 (Y): N 115.372 115.372 116.172 -0.800 RESID 69 (Y): HA 4.212 4.212 4.364 -0.152 RESID 69 (Y): CA 59.126 59.126 58.168 0.958 RESID 69 (Y): CB 38.559 38.559 38.808 -0.249 RESID 69 (Y): H 6.844 6.844 7.379 -0.535 RESID 70 (F): N 112.395 112.395 115.434 -3.039 RESID 70 (F): HA 4.624 4.624 4.671 -0.047 RESID 70 (F): CA 56.990 56.990 58.422 -1.432 RESID 70 (F): CB 40.268 40.268 39.430 0.838 RESID 70 (F): H 7.369 7.369 7.778 -0.409 RESID 71 (K): N 113.617 113.617 120.127 -6.510 RESID 71 (K): HA 3.873 3.873 4.029 -0.156 RESID 71 (K): CA 59.617 59.617 59.146 0.471 RESID 71 (K): CB 33.055 33.055 32.959 0.096 RESID 71 (K): H 6.933 6.933 7.756 -0.823 RESID 72 (D): N 110.487 110.487 112.759 -2.272 RESID 72 (D): HA 4.439 4.439 4.816 -0.377 RESID 72 (D): CA 52.451 52.451 53.422 -0.971 RESID 72 (D): CB 42.251 42.251 44.416 -2.165 RESID 72 (D): H 7.360 7.360 7.517 -0.157 RESID 73 (L): N 120.275 120.275 121.678 -1.403 RESID 73 (L): HA 3.912 3.912 4.184 -0.272 RESID 73 (L): CA 58.090 58.090 57.853 0.236 RESID 73 (L): CB 42.519 42.519 42.576 -0.057 RESID 73 (L): H 9.970 9.970 8.016 1.954 RESID 74 (N): N 119.475 119.475 118.221 1.254 RESID 74 (N): HA 4.402 4.402 4.387 0.015 RESID 74 (N): CA 56.228 56.228 55.945 0.283 RESID 74 (N): CB 37.531 37.531 37.286 0.245 RESID 74 (N): H 7.879 7.879 7.825 0.054 RESID 75 (A): N 125.108 125.108 122.872 2.236 RESID 75 (A): HA 4.096 4.096 4.077 0.019 RESID 75 (A): CA 55.365 55.365 54.557 0.808 RESID 75 (A): CB 18.549 18.549 18.399 0.150 RESID 75 (A): H 8.940 8.940 7.974 0.966 RESID 76 (I): N 119.521 119.521 118.140 1.381 RESID 76 (I): HA 3.605 3.605 3.708 -0.103 RESID 76 (I): CA 65.196 65.196 64.669 0.527 RESID 76 (I): CB 38.953 38.953 37.864 1.089 RESID 76 (I): H 8.373 8.373 7.836 0.537 RESID 77 (S): N 114.069 114.069 115.612 -1.543 RESID 77 (S): HA 3.876 3.876 4.286 -0.410 RESID 77 (S): CA 62.645 62.645 61.078 1.567 RESID 77 (S): CB 62.871 62.871 62.557 0.314 RESID 77 (S): H 8.229 8.229 8.354 -0.125 RESID 78 (R): N 121.691 121.691 121.206 0.485 RESID 78 (R): HA 4.127 4.127 4.630 -0.503 RESID 78 (R): CA 59.317 59.317 57.068 2.249 RESID 78 (R): CB 29.779 29.779 29.380 0.399 RESID 78 (R): H 8.066 8.066 7.656 0.410 RESID 79 (T): N 119.001 119.001 117.907 1.094 RESID 79 (T): HA 4.522 4.522 4.148 0.374 RESID 79 (T): CA 68.228 68.228 66.121 2.107 RESID 79 (T): CB 67.245 67.245 68.543 -1.298 RESID 79 (T): H 8.358 8.358 7.592 0.766 RESID 80 (V): N 120.664 120.664 120.607 0.057 RESID 80 (V): HA 3.339 3.339 3.718 -0.379 RESID 80 (V): CA 67.555 67.555 65.317 2.238 RESID 80 (V): CB 31.461 31.461 31.904 -0.443 RESID 80 (V): H 8.242 8.242 8.187 0.055 RESID 81 (E): N 118.095 118.095 119.098 -1.003 RESID 81 (E): HA 3.942 3.942 3.942 0.000 RESID 81 (E): CA 59.657 59.657 59.000 0.657 RESID 81 (E): CB 29.806 29.806 28.919 0.887 RESID 81 (E): H 8.299 8.299 7.777 0.522 RESID 82 (Q): N 119.961 119.961 119.258 0.703 RESID 82 (Q): HA 4.113 4.113 4.086 0.027 RESID 82 (Q): CA 58.915 58.915 58.284 0.631 RESID 82 (Q): CB 28.118 28.118 28.490 -0.372 RESID 82 (Q): H 8.436 8.436 7.423 1.013 RESID 83 (L): N 119.917 119.917 120.405 -0.488 RESID 83 (L): HA 4.073 4.073 4.014 0.059 RESID 83 (L): CA 57.370 57.370 57.785 -0.415 RESID 83 (L): CB 41.645 41.645 41.705 -0.060 RESID 83 (L): H 8.135 8.135 7.681 0.455 RESID 84 (K): N 121.078 121.078 117.778 3.300 RESID 84 (K): HA 3.950 3.950 4.052 -0.102 RESID 84 (K): CA 59.323 59.323 58.726 0.597 RESID 84 (K): CB 32.272 32.272 31.899 0.373 RESID 84 (K): H 8.375 8.375 7.979 0.396 RESID 85 (A): N 122.166 122.166 121.886 0.280 RESID 85 (A): HA 4.191 4.191 4.318 -0.127 RESID 85 (A): CA 54.383 54.383 54.464 -0.081 RESID 85 (A): CB 18.148 18.148 18.802 -0.654 RESID 85 (A): H 7.838 7.838 7.174 0.664 RESID 86 (E): N 117.844 117.844 119.433 -1.589 RESID 86 (E): HA 4.115 4.115 4.131 -0.016 RESID 86 (E): CA 58.507 58.507 58.610 -0.103 RESID 86 (E): CB 29.855 29.855 29.375 0.479 RESID 86 (E): H 8.052 8.052 8.635 -0.583 RESID 87 (S): N 114.813 114.813 114.496 0.317 RESID 87 (S): HA 4.359 4.359 4.300 0.059 RESID 87 (S): CA 59.758 59.758 60.718 -0.960 RESID 87 (S): CB 63.477 63.477 63.330 0.147 RESID 87 (S): H 7.907 7.907 8.110 -0.203 RESID 88 (A): N 124.300 124.300 122.822 1.478 RESID 88 (A): HA 4.282 4.282 4.375 -0.093 RESID 88 (A): CA 53.054 53.054 53.631 -0.577 RESID 88 (A): CB 18.741 18.741 19.217 -0.476 RESID 88 (A): H 7.816 7.816 7.899 -0.083 RESID 89 (L): N 119.440 119.440 115.984 3.456 RESID 89 (L): HA 4.219 4.219 4.670 -0.451 RESID 89 (L): CA 55.647 55.647 55.229 0.418 RESID 89 (L): CB 42.164 42.164 42.843 -0.679 RESID 89 (L): H 7.762 7.762 7.768 -0.006 N HA C CA CB H RESID 3 (G): 1.855 ----- ----- 0.983 ----- 0.495 RESID 4 (E): 0.933 0.017 ----- 0.116 0.106 -0.298 RESID 5 (E): 2.223 -0.005 ----- -0.429 0.288 -0.197 RESID 6 (V): 2.442 -0.205 ----- 1.050 0.987 0.618 RESID 7 (K): -1.714 -0.114 ----- 0.378 0.275 0.523 RESID 8 (E): -0.865 -0.001 ----- -0.083 0.444 -0.189 RESID 9 (K): -0.269 -0.188 ----- 0.889 -0.086 0.755 RESID 10 (I): -1.784 -0.073 ----- 2.279 0.665 -0.027 RESID 11 (R): 1.383 -0.265 ----- 0.244 0.586 0.844 RESID 12 (R): -2.144 -0.162 ----- 0.317 -0.204 0.259 RESID 13 (Y): -0.908 -0.024 ----- 0.939 0.759 0.011 RESID 14 (I): -1.014 -0.015 ----- 0.305 0.080 0.470 RESID 15 (M): -1.290 -0.191 ----- 2.103 1.754 0.816 RESID 16 (E): -1.813 -0.110 ----- -0.074 0.954 0.148 RESID 17 (D): -1.054 0.059 ----- -0.479 1.464 0.417 RESID 18 (L): -4.854 0.519 ----- -1.524 -0.549 -0.228 RESID 19 (I): 4.385 -0.091 ----- 2.220 -1.147 -0.032 RESID 20 (G): 1.718 ----- ----- 0.158 ----- 0.458 RESID 21 (P): ----- -0.020 ----- 0.454 0.162 ----- RESID 22 (S): -2.488 -0.137 ----- 1.623 1.599 -0.115 RESID 23 (A): 0.779 -0.003 ----- 0.152 -0.166 0.893 RESID 24 (K): -4.250 0.074 ----- -0.068 3.033 -0.186 RESID 25 (E): -1.784 0.143 ----- -1.211 0.425 0.504 RESID 26 (D): -1.856 0.076 ----- -2.338 0.109 -0.429 RESID 27 (E): 2.086 -0.166 ----- -0.126 0.018 0.085 RESID 28 (L): 0.297 0.468 ----- -1.082 1.871 0.591 RESID 29 (D): 2.730 0.106 ----- -0.456 -0.455 0.862 RESID 30 (D): 1.795 -0.157 ----- 1.058 -0.991 -0.084 RESID 31 (Q): -6.644 0.216 ----- -1.219 0.932 0.148 RESID 32 (T): 7.020 -0.363 ----- 2.788 1.069 0.170 RESID 33 (P): ----- -0.001 ----- -0.736 -2.247 ----- RESID 34 (L): -0.523 -0.196 ----- -0.016 1.355 -0.324 RESID 35 (L): -1.205 0.484 ----- -1.420 0.537 0.217 RESID 36 (E): 1.813 -0.019 ----- -0.098 -0.102 -0.533 RESID 37 (W): -2.935 0.254 ----- -1.607 -0.322 0.295 RESID 38 (G): -0.821 ----- ----- 0.054 ----- -0.037 RESID 39 (I): 2.556 -0.177 ----- 0.800 -0.158 -0.400 RESID 40 (L): -2.821 0.283 ----- -1.355 -1.163 -0.057 RESID 41 (N): -3.157 -0.103 ----- -1.428 -2.181 0.055 RESID 42 (S): -3.784 0.028 ----- -0.942 2.696 0.360 RESID 43 (M): 0.544 0.203 ----- -0.817 0.063 -0.047 RESID 44 (N): 3.269 -0.055 ----- 0.716 -0.669 0.212 RESID 45 (I): 0.323 -0.020 ----- 0.977 -0.187 0.583 RESID 46 (V): 0.980 -0.060 ----- 0.482 0.217 -0.638 RESID 47 (K): -1.113 -0.209 ----- 1.018 0.159 -0.173 RESID 48 (L): 0.130 -0.047 ----- -0.186 0.404 0.309 RESID 49 (M): 0.351 -0.259 ----- 0.762 0.667 1.097 RESID 50 (V): 4.507 -0.315 ----- 2.207 -0.319 0.519 RESID 51 (Y): 0.183 0.117 ----- -0.468 -0.220 0.221 RESID 52 (I): -0.015 -0.441 ----- 1.269 1.024 0.196 RESID 53 (R): 1.489 -0.072 ----- -0.212 0.297 0.181 RESID 54 (D): 1.985 -0.156 ----- 0.510 -1.069 1.202 RESID 55 (E): -1.043 0.248 ----- -1.732 -0.414 0.691 RESID 56 (M): -2.454 0.127 ----- 0.691 0.502 -0.166 RESID 57 (G): 1.623 ----- ----- 1.496 ----- -0.636 RESID 58 (V): -2.008 -0.086 ----- 0.366 1.018 -0.575 RESID 59 (S): 0.106 0.068 ----- -1.470 -0.756 0.261 RESID 60 (I): -0.258 -0.394 ----- 0.572 1.593 -0.161 RESID 61 (P): ----- -0.122 ----- 0.276 -0.104 ----- RESID 62 (S): ----- -0.226 ----- 0.010 0.194 ----- RESID 63 (T): -4.694 -0.167 ----- -1.279 1.042 -1.006 RESID 64 (H): 3.674 -0.563 ----- 2.671 -0.632 0.457 RESID 65 (I): -5.296 -0.324 ----- 0.262 0.103 -0.458 RESID 66 (T): -7.830 -0.002 ----- -0.945 -1.258 -0.111 RESID 67 (G): -0.556 ----- ----- 0.066 ----- -0.032 RESID 68 (K): -0.879 -0.127 ----- -0.003 0.408 0.123 RESID 69 (Y): -0.800 -0.152 ----- 0.958 -0.249 -0.535 RESID 70 (F): -3.039 -0.047 ----- -1.432 0.838 -0.409 RESID 71 (K): -6.510 -0.156 ----- 0.471 0.096 -0.823 RESID 72 (D): -2.272 -0.377 ----- -0.971 -2.165 -0.157 RESID 73 (L): -1.403 -0.272 ----- 0.236 -0.057 1.954 RESID 74 (N): 1.254 0.015 ----- 0.283 0.245 0.054 RESID 75 (A): 2.236 0.019 ----- 0.808 0.150 0.966 RESID 76 (I): 1.381 -0.103 ----- 0.527 1.089 0.537 RESID 77 (S): -1.543 -0.410 ----- 1.567 0.314 -0.125 RESID 78 (R): 0.485 -0.503 ----- 2.249 0.399 0.410 RESID 79 (T): 1.094 0.374 ----- 2.107 -1.298 0.766 RESID 80 (V): 0.057 -0.379 ----- 2.238 -0.443 0.055 RESID 81 (E): -1.003 0.000 ----- 0.657 0.887 0.522 RESID 82 (Q): 0.703 0.027 ----- 0.631 -0.372 1.013 RESID 83 (L): -0.488 0.059 ----- -0.415 -0.060 0.455 RESID 84 (K): 3.300 -0.102 ----- 0.597 0.373 0.396 RESID 85 (A): 0.280 -0.127 ----- -0.081 -0.654 0.664 RESID 86 (E): -1.589 -0.016 ----- -0.103 0.479 -0.583 RESID 87 (S): 0.317 0.059 ----- -0.960 0.147 -0.203 RESID 88 (A): 1.478 -0.093 ----- -0.577 -0.476 -0.083 RESID 89 (L): 3.456 -0.451 ----- 0.418 -0.679 -0.006 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 83 Average Difference: 0.308 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 93 Average Difference: 0.056 +/- 0.219 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: 1.108 ppm Count: 88 Average Difference: -0.219 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 83 Average Difference: -0.140 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: -0.166 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 5.025 -0.322 RESID 2 (D): CA 54.038 54.038 53.228 0.810 RESID 2 (D): CB 41.540 41.540 42.744 -1.204 RESID 3 (G): N 109.391 109.391 108.761 0.630 RESID 3 (G): CA 46.637 46.637 46.881 -0.244 RESID 3 (G): H 8.713 8.713 8.546 0.167 RESID 4 (E): N 120.625 120.625 119.346 1.279 RESID 4 (E): HA 4.200 4.200 4.265 -0.065 RESID 4 (E): CA 58.109 58.109 57.831 0.278 RESID 4 (E): CB 29.787 29.787 29.489 0.298 RESID 4 (E): H 8.276 8.276 8.522 -0.246 RESID 5 (E): N 121.687 121.687 120.423 1.264 RESID 5 (E): HA 4.174 4.174 4.120 0.054 RESID 5 (E): CA 58.620 58.620 59.399 -0.779 RESID 5 (E): CB 29.819 29.819 29.763 0.056 RESID 5 (E): H 8.253 8.253 8.305 -0.052 RESID 6 (V): N 120.224 120.224 115.505 4.719 RESID 6 (V): HA 3.592 3.592 3.848 -0.256 RESID 6 (V): CA 66.608 66.608 65.800 0.808 RESID 6 (V): CB 32.019 32.019 30.895 1.123 RESID 6 (V): H 8.141 8.141 7.802 0.339 RESID 7 (K): N 118.695 118.695 121.054 -2.359 RESID 7 (K): HA 3.773 3.773 3.895 -0.122 RESID 7 (K): CA 60.822 60.822 60.356 0.466 RESID 7 (K): CB 32.270 32.270 32.072 0.198 RESID 7 (K): H 8.094 8.094 7.770 0.324 RESID 8 (E): N 117.160 117.160 118.052 -0.892 RESID 8 (E): HA 4.173 4.173 4.080 0.093 RESID 8 (E): CA 58.823 58.823 59.081 -0.258 RESID 8 (E): CB 29.145 29.145 29.036 0.109 RESID 8 (E): H 7.872 7.872 7.790 0.082 RESID 9 (K): N 119.680 119.680 119.518 0.162 RESID 9 (K): HA 4.073 4.073 4.106 -0.033 RESID 9 (K): CA 59.881 59.881 59.308 0.573 RESID 9 (K): CB 32.425 32.425 32.301 0.124 RESID 9 (K): H 8.099 8.099 7.316 0.783 RESID 10 (I): N 119.485 119.485 120.248 -0.763 RESID 10 (I): HA 3.707 3.707 3.624 0.083 RESID 10 (I): CA 65.313 65.313 63.864 1.449 RESID 10 (I): CB 37.492 37.492 36.807 0.685 RESID 10 (I): H 8.206 8.206 8.060 0.146 RESID 11 (R): N 121.174 121.174 119.108 2.066 RESID 11 (R): HA 3.607 3.607 4.127 -0.520 RESID 11 (R): CA 60.538 60.538 57.780 2.758 RESID 11 (R): CB 30.469 30.469 29.229 1.240 RESID 11 (R): H 8.842 8.842 7.541 1.301 RESID 12 (R): N 116.572 116.572 120.657 -4.085 RESID 12 (R): HA 3.939 3.939 4.171 -0.232 RESID 12 (R): CA 59.128 59.128 58.559 0.569 RESID 12 (R): CB 29.488 29.488 29.567 -0.079 RESID 12 (R): H 8.120 8.120 8.439 -0.319 RESID 13 (Y): N 120.022 120.022 121.695 -1.673 RESID 13 (Y): HA 4.045 4.045 4.166 -0.121 RESID 13 (Y): CA 61.862 61.862 61.052 0.810 RESID 13 (Y): CB 38.450 38.450 37.960 0.490 RESID 13 (Y): H 7.742 7.742 7.877 -0.135 RESID 14 (I): N 117.773 117.773 119.218 -1.445 RESID 14 (I): HA 3.231 3.231 3.427 -0.196 RESID 14 (I): CA 65.782 65.782 63.893 1.889 RESID 14 (I): CB 37.783 37.783 37.044 0.739 RESID 14 (I): H 8.460 8.460 7.530 0.930 RESID 15 (M): N 116.188 116.188 117.926 -1.738 RESID 15 (M): HA 3.937 3.937 3.960 -0.023 RESID 15 (M): CA 59.310 59.310 59.333 -0.023 RESID 15 (M): CB 32.886 32.886 31.805 1.081 RESID 15 (M): H 8.256 8.256 8.106 0.150 RESID 16 (E): N 116.424 116.424 117.403 -0.979 RESID 16 (E): HA 3.978 3.978 4.091 -0.113 RESID 16 (E): CA 58.739 58.739 58.950 -0.211 RESID 16 (E): CB 30.097 30.097 29.719 0.378 RESID 16 (E): H 8.618 8.618 8.164 0.454 RESID 17 (D): N 116.993 116.993 118.580 -1.587 RESID 17 (D): HA 4.591 4.591 4.505 0.086 RESID 17 (D): CA 55.448 55.448 56.166 -0.718 RESID 17 (D): CB 42.633 42.633 41.084 1.548 RESID 17 (D): H 8.109 8.109 7.686 0.423 RESID 18 (L): N 115.680 115.680 119.645 -3.965 RESID 18 (L): HA 4.484 4.484 4.034 0.450 RESID 18 (L): CA 56.053 56.053 56.711 -0.658 RESID 18 (L): CB 41.055 41.055 41.297 -0.242 RESID 18 (L): H 7.148 7.148 7.551 -0.403 RESID 19 (I): N 120.752 120.752 115.957 4.795 RESID 19 (I): HA 3.968 3.968 4.089 -0.121 RESID 19 (I): CA 63.773 63.773 61.281 2.492 RESID 19 (I): CB 37.956 37.956 39.074 -1.118 RESID 19 (I): H 8.019 8.019 8.052 -0.033 RESID 20 (G): N 108.656 108.656 107.238 1.418 RESID 20 (G): CA 44.549 44.549 44.544 0.005 RESID 20 (G): H 8.119 8.119 7.612 0.507 RESID 21 (P): HA 4.379 4.379 4.367 0.012 RESID 21 (P): CA 64.363 64.363 64.298 0.065 RESID 21 (P): CB 31.995 31.995 31.721 0.274 RESID 22 (S): N 114.216 114.216 115.392 -1.176 RESID 22 (S): HA 4.391 4.391 4.502 -0.111 RESID 22 (S): CA 58.868 58.868 58.264 0.604 RESID 22 (S): CB 63.563 63.563 62.872 0.691 RESID 22 (S): H 8.277 8.277 8.341 -0.064 RESID 23 (A): N 125.173 125.173 124.774 0.399 RESID 23 (A): HA 4.247 4.247 4.197 0.050 RESID 23 (A): CA 52.769 52.769 52.724 0.045 RESID 23 (A): CB 19.303 19.303 19.404 -0.101 RESID 23 (A): H 8.041 8.041 7.432 0.609 RESID 24 (K): N 120.879 120.879 125.636 -4.757 RESID 24 (K): HA 4.342 4.342 4.412 -0.070 RESID 24 (K): CA 55.878 55.878 55.596 0.282 RESID 24 (K): CB 33.158 33.158 31.320 1.838 RESID 24 (K): H 8.308 8.308 8.483 -0.175 RESID 25 (E): N 121.217 121.217 121.283 -0.066 RESID 25 (E): HA 4.104 4.104 4.060 0.044 RESID 25 (E): CA 57.857 57.857 57.999 -0.143 RESID 25 (E): CB 29.752 29.752 29.809 -0.057 RESID 25 (E): H 8.569 8.569 8.221 0.348 RESID 26 (D): N 117.118 117.118 116.862 0.256 RESID 26 (D): HA 4.566 4.566 4.448 0.118 RESID 26 (D): CA 54.021 54.021 55.929 -1.908 RESID 26 (D): CB 40.687 40.687 40.971 -0.284 RESID 26 (D): H 8.133 8.133 8.373 -0.240 RESID 27 (E): N 118.961 118.961 117.955 1.006 RESID 27 (E): HA 4.235 4.235 4.267 -0.032 RESID 27 (E): CA 56.646 56.646 57.575 -0.929 RESID 27 (E): CB 30.661 30.661 30.744 -0.083 RESID 27 (E): H 7.854 7.854 7.653 0.201 RESID 28 (L): N 121.737 121.737 120.493 1.244 RESID 28 (L): HA 4.558 4.558 4.109 0.449 RESID 28 (L): CA 54.446 54.446 55.129 -0.683 RESID 28 (L): CB 43.272 43.272 42.919 0.353 RESID 28 (L): H 7.668 7.668 7.281 0.387 RESID 29 (D): N 126.728 126.728 121.886 4.842 RESID 29 (D): HA 4.813 4.813 4.686 0.127 RESID 29 (D): CA 52.808 52.808 52.863 -0.055 RESID 29 (D): CB 43.104 43.104 43.699 -0.595 RESID 29 (D): H 8.945 8.945 7.962 0.983 RESID 30 (D): N 120.298 120.298 118.603 1.695 RESID 30 (D): HA 4.244 4.244 4.410 -0.166 RESID 30 (D): CA 57.353 57.353 56.432 0.921 RESID 30 (D): CB 40.143 40.143 41.131 -0.988 RESID 30 (D): H 8.493 8.493 8.599 -0.106 RESID 31 (Q): N 111.146 111.146 117.542 -6.396 RESID 31 (Q): HA 4.580 4.580 4.629 -0.049 RESID 31 (Q): CA 54.449 54.449 55.912 -1.463 RESID 31 (Q): CB 30.030 30.030 30.015 0.015 RESID 31 (Q): H 8.231 8.231 8.092 0.139 RESID 32 (T): N 123.365 123.365 118.069 5.296 RESID 32 (T): HA 3.851 3.851 4.336 -0.485 RESID 32 (T): CA 62.779 62.779 60.629 2.150 RESID 32 (T): CB 69.835 69.835 68.942 0.893 RESID 32 (T): H 7.657 7.657 7.442 0.215 RESID 33 (P): HA 4.827 4.827 4.680 0.147 RESID 33 (P): CA 61.776 61.776 62.943 -1.167 RESID 33 (P): CB 29.884 29.884 31.920 -2.036 RESID 34 (L): N 126.593 126.593 127.304 -0.711 RESID 34 (L): HA 3.820 3.820 3.978 -0.158 RESID 34 (L): CA 57.775 57.775 57.956 -0.181 RESID 34 (L): CB 42.523 42.523 41.598 0.925 RESID 34 (L): H 7.977 7.977 8.943 -0.966 RESID 35 (L): N 117.797 117.797 118.976 -1.179 RESID 35 (L): HA 4.514 4.514 4.300 0.214 RESID 35 (L): CA 56.542 56.542 57.627 -1.085 RESID 35 (L): CB 41.282 41.282 40.711 0.571 RESID 35 (L): H 8.186 8.186 7.852 0.334 RESID 36 (E): N 121.387 121.387 119.909 1.478 RESID 36 (E): HA 4.108 4.108 4.189 -0.081 RESID 36 (E): CA 59.084 59.084 59.032 0.052 RESID 36 (E): CB 29.515 29.515 29.540 -0.025 RESID 36 (E): H 7.856 7.856 8.446 -0.590 RESID 37 (W): N 115.386 115.386 118.025 -2.639 RESID 37 (W): HA 4.935 4.935 4.849 0.086 RESID 37 (W): CA 56.067 56.067 57.335 -1.268 RESID 37 (W): CB 29.021 29.021 29.299 -0.278 RESID 37 (W): H 8.167 8.167 7.709 0.458 RESID 38 (G): N 106.787 106.787 107.678 -0.891 RESID 38 (G): CA 46.211 46.211 46.278 -0.067 RESID 38 (G): H 7.699 7.699 7.655 0.044 RESID 39 (I): N 120.588 120.588 118.167 2.421 RESID 39 (I): HA 3.754 3.754 3.930 -0.176 RESID 39 (I): CA 63.883 63.883 63.120 0.763 RESID 39 (I): CB 38.526 38.526 38.666 -0.140 RESID 39 (I): H 7.681 7.681 8.098 -0.417 RESID 40 (L): N 115.099 115.099 118.239 -3.140 RESID 40 (L): HA 4.917 4.917 4.602 0.315 RESID 40 (L): CA 52.268 52.268 53.725 -1.457 RESID 40 (L): CB 43.163 43.163 44.632 -1.469 RESID 40 (L): H 7.307 7.307 7.370 -0.063 RESID 41 (N): N 117.194 117.194 120.046 -2.852 RESID 41 (N): HA 4.586 4.586 4.662 -0.076 RESID 41 (N): CA 51.909 51.909 53.384 -1.475 RESID 41 (N): CB 39.768 39.768 40.443 -0.674 RESID 41 (N): H 8.416 8.416 8.798 -0.382 RESID 42 (S): N 113.273 113.273 122.396 -9.123 RESID 42 (S): HA 4.101 4.101 3.956 0.145 RESID 42 (S): CA 61.028 61.028 61.722 -0.695 RESID 42 (S): CB 65.688 65.688 62.538 3.150 RESID 42 (S): H 9.113 9.113 8.660 0.453 RESID 43 (M): N 118.824 118.824 120.075 -1.251 RESID 43 (M): HA 4.439 4.439 4.188 0.251 RESID 43 (M): CA 57.210 57.210 58.376 -1.165 RESID 43 (M): CB 32.468 32.468 31.939 0.529 RESID 43 (M): H 8.265 8.265 8.322 -0.057 RESID 44 (N): N 117.935 117.935 115.335 2.600 RESID 44 (N): HA 4.676 4.676 4.798 -0.122 RESID 44 (N): CA 53.901 53.901 53.182 0.719 RESID 44 (N): CB 38.401 38.401 39.130 -0.729 RESID 44 (N): H 8.305 8.305 7.899 0.406 RESID 45 (I): N 122.219 122.219 121.990 0.229 RESID 45 (I): HA 3.771 3.771 3.864 -0.093 RESID 45 (I): CA 64.794 64.794 63.446 1.348 RESID 45 (I): CB 37.720 37.720 37.921 -0.201 RESID 45 (I): H 8.413 8.413 7.389 1.024 RESID 46 (V): N 120.187 120.187 119.257 0.930 RESID 46 (V): HA 3.701 3.701 3.681 0.020 RESID 46 (V): CA 66.237 66.237 65.844 0.393 RESID 46 (V): CB 31.282 31.282 31.209 0.073 RESID 46 (V): H 7.375 7.375 7.771 -0.396 RESID 47 (K): N 118.554 118.554 118.808 -0.254 RESID 47 (K): HA 4.010 4.010 4.241 -0.231 RESID 47 (K): CA 59.961 59.961 58.762 1.199 RESID 47 (K): CB 32.080 32.080 31.905 0.175 RESID 47 (K): H 7.202 7.202 7.447 -0.245 RESID 48 (L): N 119.974 119.974 120.282 -0.308 RESID 48 (L): HA 4.258 4.258 4.334 -0.076 RESID 48 (L): CA 57.647 57.647 57.384 0.263 RESID 48 (L): CB 41.635 41.635 41.348 0.287 RESID 48 (L): H 7.819 7.819 7.544 0.275 RESID 49 (M): N 118.141 118.141 118.482 -0.341 RESID 49 (M): HA 3.921 3.921 4.175 -0.254 RESID 49 (M): CA 60.269 60.269 59.827 0.442 RESID 49 (M): CB 33.073 33.073 32.486 0.587 RESID 49 (M): H 8.568 8.568 7.473 1.095 RESID 50 (V): N 122.433 122.433 117.741 4.692 RESID 50 (V): HA 3.498 3.498 3.778 -0.280 RESID 50 (V): CA 67.110 67.110 64.641 2.469 RESID 50 (V): CB 31.566 31.566 31.969 -0.403 RESID 50 (V): H 8.241 8.241 7.633 0.608 RESID 51 (Y): N 121.373 121.373 121.160 0.213 RESID 51 (Y): HA 4.104 4.104 3.978 0.126 RESID 51 (Y): CA 61.850 61.850 62.315 -0.465 RESID 51 (Y): CB 38.107 38.107 38.543 -0.436 RESID 51 (Y): H 7.752 7.752 7.530 0.222 RESID 52 (I): N 118.393 118.393 117.561 0.832 RESID 52 (I): HA 3.290 3.290 3.641 -0.351 RESID 52 (I): CA 65.470 65.470 64.895 0.575 RESID 52 (I): CB 38.549 38.549 37.622 0.927 RESID 52 (I): H 8.402 8.402 8.242 0.160 RESID 53 (R): N 121.409 121.409 119.139 2.270 RESID 53 (R): HA 3.921 3.921 3.938 -0.017 RESID 53 (R): CA 59.481 59.481 59.557 -0.076 RESID 53 (R): CB 30.291 30.291 29.936 0.355 RESID 53 (R): H 7.845 7.845 7.780 0.065 RESID 54 (D): N 120.002 120.002 118.571 1.431 RESID 54 (D): HA 4.319 4.319 4.480 -0.161 RESID 54 (D): CA 57.041 57.041 56.241 0.800 RESID 54 (D): CB 40.044 40.044 41.182 -1.138 RESID 54 (D): H 8.754 8.754 7.495 1.259 RESID 55 (E): N 117.526 117.526 120.865 -3.339 RESID 55 (E): HA 4.238 4.238 3.923 0.315 RESID 55 (E): CA 56.850 56.850 58.528 -1.678 RESID 55 (E): CB 29.347 29.347 29.630 -0.283 RESID 55 (E): H 8.689 8.689 8.172 0.517 RESID 56 (M): N 113.939 113.939 115.934 -1.995 RESID 56 (M): HA 4.563 4.563 4.601 -0.038 RESID 56 (M): CA 55.501 55.501 55.070 0.431 RESID 56 (M): CB 34.083 34.083 34.934 -0.850 RESID 56 (M): H 7.483 7.483 7.811 -0.328 RESID 57 (G): N 107.886 107.886 108.263 -0.377 RESID 57 (G): CA 46.518 46.518 45.785 0.733 RESID 57 (G): H 7.285 7.285 7.989 -0.704 RESID 58 (V): N 116.975 116.975 121.849 -4.874 RESID 58 (V): HA 4.298 4.298 4.104 0.194 RESID 58 (V): CA 60.349 60.349 61.674 -1.325 RESID 58 (V): CB 34.850 34.850 32.185 2.665 RESID 58 (V): H 6.970 6.970 7.624 -0.654 RESID 59 (S): N 122.225 122.225 122.374 -0.149 RESID 59 (S): HA 4.452 4.452 4.532 -0.080 RESID 59 (S): CA 56.717 56.717 57.276 -0.559 RESID 59 (S): CB 63.079 63.079 63.939 -0.860 RESID 59 (S): H 8.617 8.617 8.390 0.227 RESID 60 (I): N 128.255 128.255 127.441 0.814 RESID 60 (I): HA 4.014 4.014 4.338 -0.324 RESID 60 (I): CA 58.240 58.240 57.583 0.657 RESID 60 (I): CB 38.181 38.181 36.702 1.479 RESID 60 (I): H 8.283 8.283 8.348 -0.065 RESID 61 (P): HA 4.497 4.497 4.791 -0.294 RESID 61 (P): CA 62.319 62.319 62.224 0.095 RESID 61 (P): CB 32.455 32.455 32.779 -0.324 RESID 62 (S): HA 4.050 4.050 4.238 -0.188 RESID 62 (S): CA 61.431 61.431 61.176 0.255 RESID 62 (S): CB 62.568 62.568 62.602 -0.034 RESID 63 (T): N 109.974 109.974 115.490 -5.516 RESID 63 (T): HA 4.080 4.080 4.327 -0.247 RESID 63 (T): CA 62.886 62.886 63.740 -0.854 RESID 63 (T): CB 69.356 69.356 68.498 0.858 RESID 63 (T): H 7.299 7.299 8.440 -1.141 RESID 64 (H): N 121.991 121.991 118.388 3.603 RESID 64 (H): HA 4.485 4.485 4.938 -0.453 RESID 64 (H): CA 56.238 56.238 55.891 0.347 RESID 64 (H): CB 29.810 29.810 31.085 -1.275 RESID 64 (H): H 8.133 8.133 7.791 0.342 RESID 65 (I): N 118.210 118.210 122.462 -4.252 RESID 65 (I): HA 4.166 4.166 4.337 -0.171 RESID 65 (I): CA 60.571 60.571 60.134 0.437 RESID 65 (I): CB 35.627 35.627 35.383 0.244 RESID 65 (I): H 7.200 7.200 7.411 -0.211 RESID 66 (T): N 114.063 114.063 121.713 -7.650 RESID 66 (T): HA 4.587 4.587 4.625 -0.038 RESID 66 (T): CA 59.881 59.881 60.748 -0.868 RESID 66 (T): CB 70.649 70.649 72.228 -1.579 RESID 66 (T): H 7.873 7.873 8.068 -0.195 RESID 67 (G): N 109.409 109.409 112.495 -3.086 RESID 67 (G): CA 47.200 47.200 46.946 0.254 RESID 67 (G): H 8.698 8.698 8.709 -0.011 RESID 68 (K): N 118.675 118.675 120.103 -1.428 RESID 68 (K): HA 3.848 3.848 4.042 -0.194 RESID 68 (K): CA 58.537 58.537 58.826 -0.289 RESID 68 (K): CB 32.307 32.307 32.310 -0.003 RESID 68 (K): H 7.962 7.962 7.581 0.381 RESID 69 (Y): N 115.372 115.372 116.503 -1.131 RESID 69 (Y): HA 4.212 4.212 4.470 -0.258 RESID 69 (Y): CA 59.126 59.126 58.596 0.530 RESID 69 (Y): CB 38.559 38.559 39.157 -0.598 RESID 69 (Y): H 6.844 6.844 7.536 -0.692 RESID 70 (F): N 112.395 112.395 114.992 -2.597 RESID 70 (F): HA 4.624 4.624 4.665 -0.041 RESID 70 (F): CA 56.990 56.990 58.511 -1.521 RESID 70 (F): CB 40.268 40.268 38.698 1.570 RESID 70 (F): H 7.369 7.369 7.780 -0.411 RESID 71 (K): N 113.617 113.617 119.485 -5.868 RESID 71 (K): HA 3.873 3.873 4.029 -0.156 RESID 71 (K): CA 59.617 59.617 60.064 -0.447 RESID 71 (K): CB 33.055 33.055 32.900 0.155 RESID 71 (K): H 6.933 6.933 7.807 -0.874 RESID 72 (D): N 110.487 110.487 111.549 -1.062 RESID 72 (D): HA 4.439 4.439 4.680 -0.241 RESID 72 (D): CA 52.451 52.451 52.523 -0.072 RESID 72 (D): CB 42.251 42.251 43.648 -1.397 RESID 72 (D): H 7.360 7.360 7.517 -0.157 RESID 73 (L): N 120.275 120.275 119.504 0.771 RESID 73 (L): HA 3.912 3.912 4.179 -0.267 RESID 73 (L): CA 58.090 58.090 56.811 1.279 RESID 73 (L): CB 42.519 42.519 42.419 0.100 RESID 73 (L): H 9.970 9.970 8.239 1.731 RESID 74 (N): N 119.475 119.475 117.745 1.730 RESID 74 (N): HA 4.402 4.402 4.459 -0.057 RESID 74 (N): CA 56.228 56.228 56.492 -0.264 RESID 74 (N): CB 37.531 37.531 38.329 -0.798 RESID 74 (N): H 7.879 7.879 8.186 -0.307 RESID 75 (A): N 125.108 125.108 123.795 1.313 RESID 75 (A): HA 4.096 4.096 4.097 -0.001 RESID 75 (A): CA 55.365 55.365 55.003 0.362 RESID 75 (A): CB 18.549 18.549 18.695 -0.146 RESID 75 (A): H 8.940 8.940 7.605 1.335 RESID 76 (I): N 119.521 119.521 118.300 1.221 RESID 76 (I): HA 3.605 3.605 3.739 -0.134 RESID 76 (I): CA 65.196 65.196 64.856 0.340 RESID 76 (I): CB 38.953 38.953 37.823 1.130 RESID 76 (I): H 8.373 8.373 8.243 0.130 RESID 77 (S): N 114.069 114.069 116.666 -2.597 RESID 77 (S): HA 3.876 3.876 4.058 -0.182 RESID 77 (S): CA 62.645 62.645 61.966 0.679 RESID 77 (S): CB 62.871 62.871 62.885 -0.014 RESID 77 (S): H 8.229 8.229 8.388 -0.159 RESID 78 (R): N 121.691 121.691 121.508 0.183 RESID 78 (R): HA 4.127 4.127 4.551 -0.424 RESID 78 (R): CA 59.317 59.317 57.999 1.318 RESID 78 (R): CB 29.779 29.779 29.474 0.305 RESID 78 (R): H 8.066 8.066 7.627 0.439 RESID 79 (T): N 119.001 119.001 117.126 1.875 RESID 79 (T): HA 4.522 4.522 3.992 0.530 RESID 79 (T): CA 68.228 68.228 67.006 1.222 RESID 79 (T): CB 67.245 67.245 68.355 -1.110 RESID 79 (T): H 8.358 8.358 7.985 0.373 RESID 80 (V): N 120.664 120.664 120.740 -0.076 RESID 80 (V): HA 3.339 3.339 3.739 -0.400 RESID 80 (V): CA 67.555 67.555 64.995 2.560 RESID 80 (V): CB 31.461 31.461 31.367 0.094 RESID 80 (V): H 8.242 8.242 8.173 0.069 RESID 81 (E): N 118.095 118.095 119.691 -1.596 RESID 81 (E): HA 3.942 3.942 3.977 -0.035 RESID 81 (E): CA 59.657 59.657 59.509 0.148 RESID 81 (E): CB 29.806 29.806 29.493 0.313 RESID 81 (E): H 8.299 8.299 7.971 0.328 RESID 82 (Q): N 119.961 119.961 119.710 0.251 RESID 82 (Q): HA 4.113 4.113 4.044 0.069 RESID 82 (Q): CA 58.915 58.915 58.644 0.271 RESID 82 (Q): CB 28.118 28.118 28.264 -0.146 RESID 82 (Q): H 8.436 8.436 7.802 0.634 RESID 83 (L): N 119.917 119.917 120.479 -0.562 RESID 83 (L): HA 4.073 4.073 4.159 -0.086 RESID 83 (L): CA 57.370 57.370 57.209 0.161 RESID 83 (L): CB 41.645 41.645 41.572 0.073 RESID 83 (L): H 8.135 8.135 7.849 0.286 RESID 84 (K): N 121.078 121.078 118.723 2.355 RESID 84 (K): HA 3.950 3.950 3.991 -0.041 RESID 84 (K): CA 59.323 59.323 59.119 0.204 RESID 84 (K): CB 32.272 32.272 32.148 0.124 RESID 84 (K): H 8.375 8.375 7.490 0.885 RESID 85 (A): N 122.166 122.166 121.539 0.627 RESID 85 (A): HA 4.191 4.191 4.183 0.008 RESID 85 (A): CA 54.383 54.383 54.390 -0.007 RESID 85 (A): CB 18.148 18.148 18.729 -0.581 RESID 85 (A): H 7.838 7.838 7.759 0.079 RESID 86 (E): N 117.844 117.844 116.747 1.097 RESID 86 (E): HA 4.115 4.115 4.135 -0.020 RESID 86 (E): CA 58.507 58.507 58.375 0.132 RESID 86 (E): CB 29.855 29.855 30.030 -0.175 RESID 86 (E): H 8.052 8.052 8.126 -0.074 RESID 87 (S): N 114.813 114.813 113.924 0.889 RESID 87 (S): HA 4.359 4.359 4.380 -0.021 RESID 87 (S): CA 59.758 59.758 58.484 1.274 RESID 87 (S): CB 63.477 63.477 63.715 -0.238 RESID 87 (S): H 7.907 7.907 7.869 0.038 RESID 88 (A): N 124.300 124.300 124.279 0.021 RESID 88 (A): HA 4.282 4.282 4.149 0.133 RESID 88 (A): CA 53.054 53.054 52.898 0.156 RESID 88 (A): CB 18.741 18.741 19.408 -0.667 RESID 88 (A): H 7.816 7.816 7.226 0.590 RESID 89 (L): N 119.440 119.440 118.667 0.773 RESID 89 (L): HA 4.219 4.219 4.482 -0.263 RESID 89 (L): CA 55.647 55.647 55.109 0.538 RESID 89 (L): CB 42.164 42.164 41.118 1.046 RESID 89 (L): H 7.762 7.762 7.961 -0.199 N HA C CA CB H RESID 3 (G): 0.630 ----- ----- -0.244 ----- 0.167 RESID 4 (E): 1.279 -0.065 ----- 0.278 0.298 -0.246 RESID 5 (E): 1.264 0.054 ----- -0.779 0.056 -0.052 RESID 6 (V): 4.719 -0.256 ----- 0.808 1.123 0.339 RESID 7 (K): -2.359 -0.122 ----- 0.466 0.198 0.324 RESID 8 (E): -0.892 0.093 ----- -0.258 0.109 0.082 RESID 9 (K): 0.162 -0.033 ----- 0.573 0.124 0.783 RESID 10 (I): -0.763 0.083 ----- 1.449 0.685 0.146 RESID 11 (R): 2.066 -0.520 ----- 2.758 1.240 1.301 RESID 12 (R): -4.085 -0.232 ----- 0.569 -0.079 -0.319 RESID 13 (Y): -1.673 -0.121 ----- 0.810 0.490 -0.135 RESID 14 (I): -1.445 -0.196 ----- 1.889 0.739 0.930 RESID 15 (M): -1.738 -0.023 ----- -0.023 1.081 0.150 RESID 16 (E): -0.979 -0.113 ----- -0.211 0.378 0.454 RESID 17 (D): -1.587 0.086 ----- -0.718 1.548 0.423 RESID 18 (L): -3.965 0.450 ----- -0.658 -0.242 -0.403 RESID 19 (I): 4.795 -0.121 ----- 2.492 -1.118 -0.033 RESID 20 (G): 1.418 ----- ----- 0.005 ----- 0.507 RESID 21 (P): ----- 0.012 ----- 0.065 0.274 ----- RESID 22 (S): -1.176 -0.111 ----- 0.604 0.691 -0.064 RESID 23 (A): 0.399 0.050 ----- 0.045 -0.101 0.609 RESID 24 (K): -4.757 -0.070 ----- 0.282 1.838 -0.175 RESID 25 (E): -0.066 0.044 ----- -0.143 -0.057 0.348 RESID 26 (D): 0.256 0.118 ----- -1.908 -0.284 -0.240 RESID 27 (E): 1.006 -0.032 ----- -0.929 -0.083 0.201 RESID 28 (L): 1.244 0.449 ----- -0.683 0.353 0.387 RESID 29 (D): 4.842 0.127 ----- -0.055 -0.595 0.983 RESID 30 (D): 1.695 -0.166 ----- 0.921 -0.988 -0.106 RESID 31 (Q): -6.396 -0.049 ----- -1.463 0.015 0.139 RESID 32 (T): 5.296 -0.485 ----- 2.150 0.893 0.215 RESID 33 (P): ----- 0.147 ----- -1.167 -2.036 ----- RESID 34 (L): -0.711 -0.158 ----- -0.181 0.925 -0.966 RESID 35 (L): -1.179 0.214 ----- -1.085 0.571 0.334 RESID 36 (E): 1.478 -0.081 ----- 0.052 -0.025 -0.590 RESID 37 (W): -2.639 0.086 ----- -1.268 -0.278 0.458 RESID 38 (G): -0.891 ----- ----- -0.067 ----- 0.044 RESID 39 (I): 2.421 -0.176 ----- 0.763 -0.140 -0.417 RESID 40 (L): -3.140 0.315 ----- -1.457 -1.469 -0.063 RESID 41 (N): -2.852 -0.076 ----- -1.475 -0.674 -0.382 RESID 42 (S): -9.123 0.145 ----- -0.695 3.150 0.453 RESID 43 (M): -1.251 0.251 ----- -1.165 0.529 -0.057 RESID 44 (N): 2.600 -0.122 ----- 0.719 -0.729 0.406 RESID 45 (I): 0.229 -0.093 ----- 1.348 -0.201 1.024 RESID 46 (V): 0.930 0.020 ----- 0.393 0.073 -0.396 RESID 47 (K): -0.254 -0.231 ----- 1.199 0.175 -0.245 RESID 48 (L): -0.308 -0.076 ----- 0.263 0.287 0.275 RESID 49 (M): -0.341 -0.254 ----- 0.442 0.587 1.095 RESID 50 (V): 4.692 -0.280 ----- 2.469 -0.403 0.608 RESID 51 (Y): 0.213 0.126 ----- -0.465 -0.436 0.222 RESID 52 (I): 0.832 -0.351 ----- 0.575 0.927 0.160 RESID 53 (R): 2.270 -0.017 ----- -0.076 0.355 0.065 RESID 54 (D): 1.431 -0.161 ----- 0.800 -1.138 1.259 RESID 55 (E): -3.339 0.315 ----- -1.678 -0.283 0.517 RESID 56 (M): -1.995 -0.038 ----- 0.431 -0.850 -0.328 RESID 57 (G): -0.377 ----- ----- 0.733 ----- -0.704 RESID 58 (V): -4.874 0.194 ----- -1.325 2.665 -0.654 RESID 59 (S): -0.149 -0.080 ----- -0.559 -0.860 0.227 RESID 60 (I): 0.814 -0.324 ----- 0.657 1.479 -0.065 RESID 61 (P): ----- -0.294 ----- 0.095 -0.324 ----- RESID 62 (S): ----- -0.188 ----- 0.255 -0.034 ----- RESID 63 (T): -5.516 -0.247 ----- -0.854 0.858 -1.141 RESID 64 (H): 3.603 -0.453 ----- 0.347 -1.275 0.342 RESID 65 (I): -4.252 -0.171 ----- 0.437 0.244 -0.211 RESID 66 (T): -7.650 -0.038 ----- -0.868 -1.579 -0.195 RESID 67 (G): -3.086 ----- ----- 0.254 ----- -0.011 RESID 68 (K): -1.428 -0.194 ----- -0.289 -0.003 0.381 RESID 69 (Y): -1.131 -0.258 ----- 0.530 -0.598 -0.692 RESID 70 (F): -2.597 -0.041 ----- -1.521 1.570 -0.411 RESID 71 (K): -5.868 -0.156 ----- -0.447 0.155 -0.874 RESID 72 (D): -1.062 -0.241 ----- -0.072 -1.397 -0.157 RESID 73 (L): 0.771 -0.267 ----- 1.279 0.100 1.731 RESID 74 (N): 1.730 -0.057 ----- -0.264 -0.798 -0.307 RESID 75 (A): 1.313 -0.001 ----- 0.362 -0.146 1.335 RESID 76 (I): 1.221 -0.134 ----- 0.340 1.130 0.130 RESID 77 (S): -2.597 -0.182 ----- 0.679 -0.014 -0.159 RESID 78 (R): 0.183 -0.424 ----- 1.318 0.305 0.439 RESID 79 (T): 1.875 0.530 ----- 1.222 -1.110 0.373 RESID 80 (V): -0.076 -0.400 ----- 2.560 0.094 0.069 RESID 81 (E): -1.596 -0.035 ----- 0.148 0.313 0.328 RESID 82 (Q): 0.251 0.069 ----- 0.271 -0.146 0.634 RESID 83 (L): -0.562 -0.086 ----- 0.161 0.073 0.286 RESID 84 (K): 2.355 -0.041 ----- 0.204 0.124 0.885 RESID 85 (A): 0.627 0.008 ----- -0.007 -0.581 0.079 RESID 86 (E): 1.097 -0.020 ----- 0.132 -0.175 -0.074 RESID 87 (S): 0.889 -0.021 ----- 1.274 -0.238 0.038 RESID 88 (A): 0.021 0.133 ----- 0.156 -0.667 0.590 RESID 89 (L): 0.773 -0.263 ----- 0.538 1.046 -0.199 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 83 Average Difference: 0.446 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 93 Average Difference: 0.043 +/- 0.216 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: 0.981 ppm Count: 88 Average Difference: -0.174 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 83 Average Difference: -0.078 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 83 Average Difference: -0.147 +/- 0.527 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.927 -0.224 RESID 2 (D): CA 54.038 54.038 54.082 -0.044 RESID 2 (D): CB 41.540 41.540 42.078 -0.537 RESID 3 (G): N 109.391 109.391 109.822 -0.431 RESID 3 (G): CA 46.637 46.637 45.927 0.710 RESID 3 (G): H 8.713 8.713 8.695 0.018 RESID 4 (E): N 120.625 120.625 120.304 0.321 RESID 4 (E): HA 4.200 4.200 4.055 0.145 RESID 4 (E): CA 58.109 58.109 59.776 -1.667 RESID 4 (E): CB 29.787 29.787 28.958 0.829 RESID 4 (E): H 8.276 8.276 8.567 -0.291 RESID 5 (E): N 121.687 121.687 117.713 3.974 RESID 5 (E): HA 4.174 4.174 4.165 0.009 RESID 5 (E): CA 58.620 58.620 59.533 -0.913 RESID 5 (E): CB 29.819 29.819 29.088 0.731 RESID 5 (E): H 8.253 8.253 8.792 -0.539 RESID 6 (V): N 120.224 120.224 114.603 5.621 RESID 6 (V): HA 3.592 3.592 3.953 -0.361 RESID 6 (V): CA 66.608 66.608 64.711 1.897 RESID 6 (V): CB 32.019 32.019 31.281 0.738 RESID 6 (V): H 8.141 8.141 7.356 0.785 RESID 7 (K): N 118.695 118.695 121.101 -2.406 RESID 7 (K): HA 3.773 3.773 3.970 -0.197 RESID 7 (K): CA 60.822 60.822 60.485 0.337 RESID 7 (K): CB 32.270 32.270 32.307 -0.037 RESID 7 (K): H 8.094 8.094 8.180 -0.086 RESID 8 (E): N 117.160 117.160 118.694 -1.534 RESID 8 (E): HA 4.173 4.173 4.081 0.092 RESID 8 (E): CA 58.823 58.823 59.342 -0.519 RESID 8 (E): CB 29.145 29.145 29.108 0.037 RESID 8 (E): H 7.872 7.872 7.954 -0.082 RESID 9 (K): N 119.680 119.680 119.687 -0.007 RESID 9 (K): HA 4.073 4.073 4.183 -0.110 RESID 9 (K): CA 59.881 59.881 59.043 0.838 RESID 9 (K): CB 32.425 32.425 32.243 0.182 RESID 9 (K): H 8.099 8.099 7.465 0.634 RESID 10 (I): N 119.485 119.485 120.156 -0.671 RESID 10 (I): HA 3.707 3.707 3.827 -0.120 RESID 10 (I): CA 65.313 65.313 64.307 1.006 RESID 10 (I): CB 37.492 37.492 36.720 0.772 RESID 10 (I): H 8.206 8.206 8.065 0.141 RESID 11 (R): N 121.174 121.174 119.469 1.705 RESID 11 (R): HA 3.607 3.607 4.116 -0.509 RESID 11 (R): CA 60.538 60.538 58.150 2.388 RESID 11 (R): CB 30.469 30.469 29.211 1.258 RESID 11 (R): H 8.842 8.842 7.414 1.428 RESID 12 (R): N 116.572 116.572 119.548 -2.976 RESID 12 (R): HA 3.939 3.939 4.129 -0.190 RESID 12 (R): CA 59.128 59.128 58.703 0.425 RESID 12 (R): CB 29.488 29.488 29.556 -0.068 RESID 12 (R): H 8.120 8.120 8.615 -0.495 RESID 13 (Y): N 120.022 120.022 121.174 -1.152 RESID 13 (Y): HA 4.045 4.045 4.154 -0.109 RESID 13 (Y): CA 61.862 61.862 61.168 0.694 RESID 13 (Y): CB 38.450 38.450 37.791 0.659 RESID 13 (Y): H 7.742 7.742 7.842 -0.100 RESID 14 (I): N 117.773 117.773 119.104 -1.331 RESID 14 (I): HA 3.231 3.231 3.233 -0.002 RESID 14 (I): CA 65.782 65.782 65.426 0.356 RESID 14 (I): CB 37.783 37.783 37.705 0.078 RESID 14 (I): H 8.460 8.460 7.578 0.882 RESID 15 (M): N 116.188 116.188 118.340 -2.152 RESID 15 (M): HA 3.937 3.937 4.000 -0.063 RESID 15 (M): CA 59.310 59.310 58.974 0.336 RESID 15 (M): CB 32.886 32.886 31.641 1.245 RESID 15 (M): H 8.256 8.256 8.063 0.193 RESID 16 (E): N 116.424 116.424 117.665 -1.241 RESID 16 (E): HA 3.978 3.978 4.305 -0.327 RESID 16 (E): CA 58.739 58.739 58.155 0.584 RESID 16 (E): CB 30.097 30.097 29.245 0.852 RESID 16 (E): H 8.618 8.618 8.066 0.552 RESID 17 (D): N 116.993 116.993 118.423 -1.430 RESID 17 (D): HA 4.591 4.591 4.478 0.113 RESID 17 (D): CA 55.448 55.448 56.373 -0.925 RESID 17 (D): CB 42.633 42.633 41.084 1.548 RESID 17 (D): H 8.109 8.109 7.892 0.217 RESID 18 (L): N 115.680 115.680 120.257 -4.577 RESID 18 (L): HA 4.484 4.484 4.008 0.476 RESID 18 (L): CA 56.053 56.053 57.460 -1.407 RESID 18 (L): CB 41.055 41.055 41.742 -0.687 RESID 18 (L): H 7.148 7.148 7.193 -0.045 RESID 19 (I): N 120.752 120.752 117.376 3.376 RESID 19 (I): HA 3.968 3.968 4.003 -0.035 RESID 19 (I): CA 63.773 63.773 62.297 1.476 RESID 19 (I): CB 37.956 37.956 38.809 -0.852 RESID 19 (I): H 8.019 8.019 7.995 0.024 RESID 20 (G): N 108.656 108.656 104.463 4.193 RESID 20 (G): CA 44.549 44.549 44.799 -0.250 RESID 20 (G): H 8.119 8.119 7.726 0.393 RESID 21 (P): HA 4.379 4.379 4.390 -0.011 RESID 21 (P): CA 64.363 64.363 63.917 0.446 RESID 21 (P): CB 31.995 31.995 32.098 -0.103 RESID 22 (S): N 114.216 114.216 116.211 -1.995 RESID 22 (S): HA 4.391 4.391 4.482 -0.091 RESID 22 (S): CA 58.868 58.868 57.052 1.816 RESID 22 (S): CB 63.563 63.563 61.599 1.964 RESID 22 (S): H 8.277 8.277 8.139 0.138 RESID 23 (A): N 125.173 125.173 124.722 0.451 RESID 23 (A): HA 4.247 4.247 4.249 -0.002 RESID 23 (A): CA 52.769 52.769 52.521 0.248 RESID 23 (A): CB 19.303 19.303 19.722 -0.419 RESID 23 (A): H 8.041 8.041 7.399 0.642 RESID 24 (K): N 120.879 120.879 124.540 -3.661 RESID 24 (K): HA 4.342 4.342 4.343 -0.001 RESID 24 (K): CA 55.878 55.878 55.123 0.755 RESID 24 (K): CB 33.158 33.158 30.197 2.961 RESID 24 (K): H 8.308 8.308 8.552 -0.244 RESID 25 (E): N 121.217 121.217 120.403 0.814 RESID 25 (E): HA 4.104 4.104 4.063 0.041 RESID 25 (E): CA 57.857 57.857 58.592 -0.735 RESID 25 (E): CB 29.752 29.752 28.892 0.861 RESID 25 (E): H 8.569 8.569 7.898 0.671 RESID 26 (D): N 117.118 117.118 118.553 -1.435 RESID 26 (D): HA 4.566 4.566 4.402 0.164 RESID 26 (D): CA 54.021 54.021 56.833 -2.812 RESID 26 (D): CB 40.687 40.687 40.709 -0.022 RESID 26 (D): H 8.133 8.133 8.710 -0.577 RESID 27 (E): N 118.961 118.961 116.225 2.736 RESID 27 (E): HA 4.235 4.235 4.547 -0.312 RESID 27 (E): CA 56.646 56.646 56.342 0.304 RESID 27 (E): CB 30.661 30.661 30.851 -0.190 RESID 27 (E): H 7.854 7.854 7.695 0.159 RESID 28 (L): N 121.737 121.737 121.871 -0.134 RESID 28 (L): HA 4.558 4.558 4.184 0.374 RESID 28 (L): CA 54.446 54.446 55.184 -0.738 RESID 28 (L): CB 43.272 43.272 41.837 1.435 RESID 28 (L): H 7.668 7.668 7.260 0.408 RESID 29 (D): N 126.728 126.728 123.011 3.717 RESID 29 (D): HA 4.813 4.813 4.737 0.076 RESID 29 (D): CA 52.808 52.808 53.244 -0.436 RESID 29 (D): CB 43.104 43.104 43.661 -0.557 RESID 29 (D): H 8.945 8.945 7.906 1.039 RESID 30 (D): N 120.298 120.298 119.047 1.251 RESID 30 (D): HA 4.244 4.244 4.366 -0.122 RESID 30 (D): CA 57.353 57.353 56.631 0.722 RESID 30 (D): CB 40.143 40.143 41.359 -1.216 RESID 30 (D): H 8.493 8.493 8.546 -0.053 RESID 31 (Q): N 111.146 111.146 118.064 -6.918 RESID 31 (Q): HA 4.580 4.580 4.557 0.023 RESID 31 (Q): CA 54.449 54.449 56.009 -1.560 RESID 31 (Q): CB 30.030 30.030 29.652 0.378 RESID 31 (Q): H 8.231 8.231 8.205 0.026 RESID 32 (T): N 123.365 123.365 118.818 4.547 RESID 32 (T): HA 3.851 3.851 4.178 -0.327 RESID 32 (T): CA 62.779 62.779 60.643 2.136 RESID 32 (T): CB 69.835 69.835 68.862 0.973 RESID 32 (T): H 7.657 7.657 7.584 0.073 RESID 33 (P): HA 4.827 4.827 4.502 0.325 RESID 33 (P): CA 61.776 61.776 62.739 -0.963 RESID 33 (P): CB 29.884 29.884 32.074 -2.190 RESID 34 (L): N 126.593 126.593 125.575 1.018 RESID 34 (L): HA 3.820 3.820 4.129 -0.309 RESID 34 (L): CA 57.775 57.775 56.183 1.592 RESID 34 (L): CB 42.523 42.523 40.904 1.619 RESID 34 (L): H 7.977 7.977 8.165 -0.188 RESID 35 (L): N 117.797 117.797 120.830 -3.033 RESID 35 (L): HA 4.514 4.514 4.239 0.275 RESID 35 (L): CA 56.542 56.542 58.100 -1.558 RESID 35 (L): CB 41.282 41.282 41.910 -0.627 RESID 35 (L): H 8.186 8.186 7.681 0.505 RESID 36 (E): N 121.387 121.387 117.567 3.820 RESID 36 (E): HA 4.108 4.108 4.147 -0.039 RESID 36 (E): CA 59.084 59.084 58.751 0.334 RESID 36 (E): CB 29.515 29.515 28.975 0.540 RESID 36 (E): H 7.856 7.856 8.403 -0.547 RESID 37 (W): N 115.386 115.386 119.032 -3.646 RESID 37 (W): HA 4.935 4.935 4.611 0.324 RESID 37 (W): CA 56.067 56.067 58.166 -2.099 RESID 37 (W): CB 29.021 29.021 29.083 -0.062 RESID 37 (W): H 8.167 8.167 7.866 0.301 RESID 38 (G): N 106.787 106.787 106.521 0.266 RESID 38 (G): CA 46.211 46.211 45.842 0.369 RESID 38 (G): H 7.699 7.699 7.559 0.140 RESID 39 (I): N 120.588 120.588 118.601 1.987 RESID 39 (I): HA 3.754 3.754 4.006 -0.252 RESID 39 (I): CA 63.883 63.883 62.425 1.458 RESID 39 (I): CB 38.526 38.526 38.640 -0.114 RESID 39 (I): H 7.681 7.681 8.024 -0.343 RESID 40 (L): N 115.099 115.099 118.600 -3.501 RESID 40 (L): HA 4.917 4.917 4.542 0.375 RESID 40 (L): CA 52.268 52.268 53.852 -1.584 RESID 40 (L): CB 43.163 43.163 44.441 -1.278 RESID 40 (L): H 7.307 7.307 7.364 -0.057 RESID 41 (N): N 117.194 117.194 119.158 -1.964 RESID 41 (N): HA 4.586 4.586 4.863 -0.277 RESID 41 (N): CA 51.909 51.909 54.560 -2.651 RESID 41 (N): CB 39.768 39.768 41.267 -1.499 RESID 41 (N): H 8.416 8.416 8.893 -0.477 RESID 42 (S): N 113.273 113.273 114.402 -1.129 RESID 42 (S): HA 4.101 4.101 4.524 -0.423 RESID 42 (S): CA 61.028 61.028 59.581 1.447 RESID 42 (S): CB 65.688 65.688 62.973 2.715 RESID 42 (S): H 9.113 9.113 7.970 1.143 RESID 43 (M): N 118.824 118.824 121.146 -2.322 RESID 43 (M): HA 4.439 4.439 4.283 0.156 RESID 43 (M): CA 57.210 57.210 58.225 -1.015 RESID 43 (M): CB 32.468 32.468 31.328 1.140 RESID 43 (M): H 8.265 8.265 8.553 -0.288 RESID 44 (N): N 117.935 117.935 115.635 2.300 RESID 44 (N): HA 4.676 4.676 4.488 0.188 RESID 44 (N): CA 53.901 53.901 55.231 -1.331 RESID 44 (N): CB 38.401 38.401 37.509 0.892 RESID 44 (N): H 8.305 8.305 8.616 -0.311 RESID 45 (I): N 122.219 122.219 121.023 1.196 RESID 45 (I): HA 3.771 3.771 3.741 0.030 RESID 45 (I): CA 64.794 64.794 64.020 0.773 RESID 45 (I): CB 37.720 37.720 37.691 0.029 RESID 45 (I): H 8.413 8.413 7.403 1.010 RESID 46 (V): N 120.187 120.187 119.145 1.042 RESID 46 (V): HA 3.701 3.701 3.693 0.008 RESID 46 (V): CA 66.237 66.237 66.251 -0.014 RESID 46 (V): CB 31.282 31.282 30.928 0.354 RESID 46 (V): H 7.375 7.375 7.840 -0.465 RESID 47 (K): N 118.554 118.554 118.900 -0.346 RESID 47 (K): HA 4.010 4.010 4.218 -0.208 RESID 47 (K): CA 59.961 59.961 58.871 1.090 RESID 47 (K): CB 32.080 32.080 31.966 0.114 RESID 47 (K): H 7.202 7.202 7.452 -0.250 RESID 48 (L): N 119.974 119.974 120.231 -0.257 RESID 48 (L): HA 4.258 4.258 4.364 -0.106 RESID 48 (L): CA 57.647 57.647 57.345 0.302 RESID 48 (L): CB 41.635 41.635 41.194 0.441 RESID 48 (L): H 7.819 7.819 7.728 0.091 RESID 49 (M): N 118.141 118.141 118.584 -0.443 RESID 49 (M): HA 3.921 3.921 4.152 -0.231 RESID 49 (M): CA 60.269 60.269 60.074 0.195 RESID 49 (M): CB 33.073 33.073 32.471 0.602 RESID 49 (M): H 8.568 8.568 7.582 0.986 RESID 50 (V): N 122.433 122.433 117.876 4.557 RESID 50 (V): HA 3.498 3.498 3.809 -0.311 RESID 50 (V): CA 67.110 67.110 64.544 2.566 RESID 50 (V): CB 31.566 31.566 31.936 -0.370 RESID 50 (V): H 8.241 8.241 7.528 0.713 RESID 51 (Y): N 121.373 121.373 121.565 -0.192 RESID 51 (Y): HA 4.104 4.104 4.034 0.070 RESID 51 (Y): CA 61.850 61.850 61.926 -0.076 RESID 51 (Y): CB 38.107 38.107 38.390 -0.283 RESID 51 (Y): H 7.752 7.752 7.752 -0.000 RESID 52 (I): N 118.393 118.393 117.487 0.906 RESID 52 (I): HA 3.290 3.290 3.664 -0.374 RESID 52 (I): CA 65.470 65.470 64.737 0.733 RESID 52 (I): CB 38.549 38.549 37.616 0.933 RESID 52 (I): H 8.402 8.402 8.144 0.258 RESID 53 (R): N 121.409 121.409 119.901 1.508 RESID 53 (R): HA 3.921 3.921 4.036 -0.115 RESID 53 (R): CA 59.481 59.481 59.650 -0.169 RESID 53 (R): CB 30.291 30.291 29.973 0.318 RESID 53 (R): H 7.845 7.845 7.709 0.136 RESID 54 (D): N 120.002 120.002 118.021 1.981 RESID 54 (D): HA 4.319 4.319 4.509 -0.190 RESID 54 (D): CA 57.041 57.041 56.383 0.658 RESID 54 (D): CB 40.044 40.044 40.992 -0.948 RESID 54 (D): H 8.754 8.754 7.545 1.209 RESID 55 (E): N 117.526 117.526 119.712 -2.186 RESID 55 (E): HA 4.238 4.238 3.909 0.329 RESID 55 (E): CA 56.850 56.850 58.556 -1.706 RESID 55 (E): CB 29.347 29.347 29.333 0.014 RESID 55 (E): H 8.689 8.689 8.119 0.570 RESID 56 (M): N 113.939 113.939 116.257 -2.318 RESID 56 (M): HA 4.563 4.563 4.458 0.105 RESID 56 (M): CA 55.501 55.501 54.246 1.255 RESID 56 (M): CB 34.083 34.083 32.985 1.098 RESID 56 (M): H 7.483 7.483 7.602 -0.119 RESID 57 (G): N 107.886 107.886 107.873 0.013 RESID 57 (G): CA 46.518 46.518 45.629 0.889 RESID 57 (G): H 7.285 7.285 7.926 -0.641 RESID 58 (V): N 116.975 116.975 119.864 -2.889 RESID 58 (V): HA 4.298 4.298 4.318 -0.020 RESID 58 (V): CA 60.349 60.349 60.207 0.142 RESID 58 (V): CB 34.850 34.850 34.581 0.269 RESID 58 (V): H 6.970 6.970 7.486 -0.516 RESID 59 (S): N 122.225 122.225 122.074 0.151 RESID 59 (S): HA 4.452 4.452 4.417 0.035 RESID 59 (S): CA 56.717 56.717 57.391 -0.674 RESID 59 (S): CB 63.079 63.079 64.231 -1.152 RESID 59 (S): H 8.617 8.617 8.240 0.377 RESID 60 (I): N 128.255 128.255 124.679 3.576 RESID 60 (I): HA 4.014 4.014 4.371 -0.357 RESID 60 (I): CA 58.240 58.240 58.171 0.069 RESID 60 (I): CB 38.181 38.181 36.472 1.709 RESID 60 (I): H 8.283 8.283 7.968 0.315 RESID 61 (P): HA 4.497 4.497 4.794 -0.297 RESID 61 (P): CA 62.319 62.319 61.885 0.434 RESID 61 (P): CB 32.455 32.455 32.912 -0.457 RESID 62 (S): HA 4.050 4.050 4.287 -0.237 RESID 62 (S): CA 61.431 61.431 61.851 -0.420 RESID 62 (S): CB 62.568 62.568 62.604 -0.036 RESID 63 (T): N 109.974 109.974 115.268 -5.294 RESID 63 (T): HA 4.080 4.080 4.286 -0.206 RESID 63 (T): CA 62.886 62.886 63.759 -0.873 RESID 63 (T): CB 69.356 69.356 68.657 0.699 RESID 63 (T): H 7.299 7.299 8.413 -1.114 RESID 64 (H): N 121.991 121.991 119.021 2.970 RESID 64 (H): HA 4.485 4.485 4.939 -0.454 RESID 64 (H): CA 56.238 56.238 55.318 0.920 RESID 64 (H): CB 29.810 29.810 30.400 -0.590 RESID 64 (H): H 8.133 8.133 7.795 0.338 RESID 65 (I): N 118.210 118.210 122.481 -4.271 RESID 65 (I): HA 4.166 4.166 4.519 -0.353 RESID 65 (I): CA 60.571 60.571 59.976 0.595 RESID 65 (I): CB 35.627 35.627 35.729 -0.102 RESID 65 (I): H 7.200 7.200 7.512 -0.312 RESID 66 (T): N 114.063 114.063 121.412 -7.349 RESID 66 (T): HA 4.587 4.587 4.605 -0.018 RESID 66 (T): CA 59.881 59.881 60.603 -0.722 RESID 66 (T): CB 70.649 70.649 72.019 -1.369 RESID 66 (T): H 7.873 7.873 7.945 -0.072 RESID 67 (G): N 109.409 109.409 110.945 -1.536 RESID 67 (G): CA 47.200 47.200 46.750 0.450 RESID 67 (G): H 8.698 8.698 8.780 -0.082 RESID 68 (K): N 118.675 118.675 122.506 -3.831 RESID 68 (K): HA 3.848 3.848 3.957 -0.109 RESID 68 (K): CA 58.537 58.537 58.769 -0.232 RESID 68 (K): CB 32.307 32.307 32.265 0.042 RESID 68 (K): H 7.962 7.962 7.449 0.513 RESID 69 (Y): N 115.372 115.372 114.210 1.162 RESID 69 (Y): HA 4.212 4.212 4.517 -0.305 RESID 69 (Y): CA 59.126 59.126 57.258 1.868 RESID 69 (Y): CB 38.559 38.559 39.054 -0.495 RESID 69 (Y): H 6.844 6.844 7.439 -0.595 RESID 70 (F): N 112.395 112.395 115.828 -3.433 RESID 70 (F): HA 4.624 4.624 4.775 -0.151 RESID 70 (F): CA 56.990 56.990 57.451 -0.461 RESID 70 (F): CB 40.268 40.268 39.705 0.563 RESID 70 (F): H 7.369 7.369 7.709 -0.340 RESID 71 (K): N 113.617 113.617 119.431 -5.814 RESID 71 (K): HA 3.873 3.873 4.119 -0.246 RESID 71 (K): CA 59.617 59.617 58.840 0.777 RESID 71 (K): CB 33.055 33.055 32.797 0.258 RESID 71 (K): H 6.933 6.933 7.839 -0.906 RESID 72 (D): N 110.487 110.487 112.126 -1.639 RESID 72 (D): HA 4.439 4.439 4.617 -0.178 RESID 72 (D): CA 52.451 52.451 52.831 -0.380 RESID 72 (D): CB 42.251 42.251 42.940 -0.689 RESID 72 (D): H 7.360 7.360 7.491 -0.131 RESID 73 (L): N 120.275 120.275 119.447 0.828 RESID 73 (L): HA 3.912 3.912 4.147 -0.235 RESID 73 (L): CA 58.090 58.090 56.952 1.138 RESID 73 (L): CB 42.519 42.519 42.556 -0.037 RESID 73 (L): H 9.970 9.970 8.121 1.849 RESID 74 (N): N 119.475 119.475 117.578 1.897 RESID 74 (N): HA 4.402 4.402 4.426 -0.024 RESID 74 (N): CA 56.228 56.228 56.245 -0.017 RESID 74 (N): CB 37.531 37.531 37.857 -0.326 RESID 74 (N): H 7.879 7.879 8.170 -0.291 RESID 75 (A): N 125.108 125.108 123.459 1.649 RESID 75 (A): HA 4.096 4.096 4.063 0.033 RESID 75 (A): CA 55.365 55.365 55.062 0.303 RESID 75 (A): CB 18.549 18.549 18.557 -0.008 RESID 75 (A): H 8.940 8.940 8.297 0.643 RESID 76 (I): N 119.521 119.521 118.325 1.196 RESID 76 (I): HA 3.605 3.605 3.773 -0.168 RESID 76 (I): CA 65.196 65.196 64.748 0.448 RESID 76 (I): CB 38.953 38.953 37.511 1.442 RESID 76 (I): H 8.373 8.373 7.879 0.494 RESID 77 (S): N 114.069 114.069 115.559 -1.490 RESID 77 (S): HA 3.876 3.876 4.204 -0.328 RESID 77 (S): CA 62.645 62.645 61.521 1.124 RESID 77 (S): CB 62.871 62.871 62.762 0.109 RESID 77 (S): H 8.229 8.229 8.224 0.005 RESID 78 (R): N 121.691 121.691 120.399 1.292 RESID 78 (R): HA 4.127 4.127 4.644 -0.517 RESID 78 (R): CA 59.317 59.317 57.451 1.866 RESID 78 (R): CB 29.779 29.779 29.888 -0.109 RESID 78 (R): H 8.066 8.066 7.494 0.572 RESID 79 (T): N 119.001 119.001 118.497 0.504 RESID 79 (T): HA 4.522 4.522 3.780 0.742 RESID 79 (T): CA 68.228 68.228 67.511 0.717 RESID 79 (T): CB 67.245 67.245 68.117 -0.872 RESID 79 (T): H 8.358 8.358 8.078 0.280 RESID 80 (V): N 120.664 120.664 119.711 0.953 RESID 80 (V): HA 3.339 3.339 3.525 -0.186 RESID 80 (V): CA 67.555 67.555 65.895 1.660 RESID 80 (V): CB 31.461 31.461 31.558 -0.097 RESID 80 (V): H 8.242 8.242 8.045 0.197 RESID 81 (E): N 118.095 118.095 119.020 -0.925 RESID 81 (E): HA 3.942 3.942 4.066 -0.124 RESID 81 (E): CA 59.657 59.657 59.026 0.631 RESID 81 (E): CB 29.806 29.806 29.314 0.491 RESID 81 (E): H 8.299 8.299 7.473 0.826 RESID 82 (Q): N 119.961 119.961 119.404 0.557 RESID 82 (Q): HA 4.113 4.113 4.059 0.054 RESID 82 (Q): CA 58.915 58.915 58.338 0.577 RESID 82 (Q): CB 28.118 28.118 28.311 -0.192 RESID 82 (Q): H 8.436 8.436 8.027 0.409 RESID 83 (L): N 119.917 119.917 119.436 0.481 RESID 83 (L): HA 4.073 4.073 4.033 0.040 RESID 83 (L): CA 57.370 57.370 57.478 -0.109 RESID 83 (L): CB 41.645 41.645 41.341 0.304 RESID 83 (L): H 8.135 8.135 8.271 -0.136 RESID 84 (K): N 121.078 121.078 119.009 2.069 RESID 84 (K): HA 3.950 3.950 3.906 0.044 RESID 84 (K): CA 59.323 59.323 59.448 -0.125 RESID 84 (K): CB 32.272 32.272 32.122 0.150 RESID 84 (K): H 8.375 8.375 7.539 0.836 RESID 85 (A): N 122.166 122.166 122.248 -0.082 RESID 85 (A): HA 4.191 4.191 4.137 0.054 RESID 85 (A): CA 54.383 54.383 54.580 -0.197 RESID 85 (A): CB 18.148 18.148 18.416 -0.268 RESID 85 (A): H 7.838 7.838 7.589 0.249 RESID 86 (E): N 117.844 117.844 117.338 0.506 RESID 86 (E): HA 4.115 4.115 4.047 0.068 RESID 86 (E): CA 58.507 58.507 58.625 -0.118 RESID 86 (E): CB 29.855 29.855 29.842 0.013 RESID 86 (E): H 8.052 8.052 7.997 0.055 RESID 87 (S): N 114.813 114.813 113.436 1.377 RESID 87 (S): HA 4.359 4.359 4.433 -0.074 RESID 87 (S): CA 59.758 59.758 59.360 0.398 RESID 87 (S): CB 63.477 63.477 63.941 -0.464 RESID 87 (S): H 7.907 7.907 7.919 -0.012 RESID 88 (A): N 124.300 124.300 123.953 0.347 RESID 88 (A): HA 4.282 4.282 4.368 -0.086 RESID 88 (A): CA 53.054 53.054 52.302 0.752 RESID 88 (A): CB 18.741 18.741 19.788 -1.047 RESID 88 (A): H 7.816 7.816 7.430 0.386 RESID 89 (L): N 119.440 119.440 118.681 0.759 RESID 89 (L): HA 4.219 4.219 4.141 0.078 RESID 89 (L): CA 55.647 55.647 56.430 -0.783 RESID 89 (L): CB 42.164 42.164 41.602 0.562 RESID 89 (L): H 7.762 7.762 8.236 -0.474 N HA C CA CB H RESID 3 (G): -0.431 ----- ----- 0.710 ----- 0.018 RESID 4 (E): 0.321 0.145 ----- -1.667 0.829 -0.291 RESID 5 (E): 3.974 0.009 ----- -0.913 0.731 -0.539 RESID 6 (V): 5.621 -0.361 ----- 1.897 0.738 0.785 RESID 7 (K): -2.406 -0.197 ----- 0.337 -0.037 -0.086 RESID 8 (E): -1.534 0.092 ----- -0.519 0.037 -0.082 RESID 9 (K): -0.007 -0.110 ----- 0.838 0.182 0.634 RESID 10 (I): -0.671 -0.120 ----- 1.006 0.772 0.141 RESID 11 (R): 1.705 -0.509 ----- 2.388 1.258 1.428 RESID 12 (R): -2.976 -0.190 ----- 0.425 -0.068 -0.495 RESID 13 (Y): -1.152 -0.109 ----- 0.694 0.659 -0.100 RESID 14 (I): -1.331 -0.002 ----- 0.356 0.078 0.882 RESID 15 (M): -2.152 -0.063 ----- 0.336 1.245 0.193 RESID 16 (E): -1.241 -0.327 ----- 0.584 0.852 0.552 RESID 17 (D): -1.430 0.113 ----- -0.925 1.548 0.217 RESID 18 (L): -4.577 0.476 ----- -1.407 -0.687 -0.045 RESID 19 (I): 3.376 -0.035 ----- 1.476 -0.852 0.024 RESID 20 (G): 4.193 ----- ----- -0.250 ----- 0.393 RESID 21 (P): ----- -0.011 ----- 0.446 -0.103 ----- RESID 22 (S): -1.995 -0.091 ----- 1.816 1.964 0.138 RESID 23 (A): 0.451 -0.002 ----- 0.248 -0.419 0.642 RESID 24 (K): -3.661 -0.001 ----- 0.755 2.961 -0.244 RESID 25 (E): 0.814 0.041 ----- -0.735 0.861 0.671 RESID 26 (D): -1.435 0.164 ----- -2.812 -0.022 -0.577 RESID 27 (E): 2.736 -0.312 ----- 0.304 -0.190 0.159 RESID 28 (L): -0.134 0.374 ----- -0.738 1.435 0.408 RESID 29 (D): 3.717 0.076 ----- -0.436 -0.557 1.039 RESID 30 (D): 1.251 -0.122 ----- 0.722 -1.216 -0.053 RESID 31 (Q): -6.918 0.023 ----- -1.560 0.378 0.026 RESID 32 (T): 4.547 -0.327 ----- 2.136 0.973 0.073 RESID 33 (P): ----- 0.325 ----- -0.963 -2.190 ----- RESID 34 (L): 1.018 -0.309 ----- 1.592 1.619 -0.188 RESID 35 (L): -3.033 0.275 ----- -1.558 -0.627 0.505 RESID 36 (E): 3.820 -0.039 ----- 0.334 0.540 -0.547 RESID 37 (W): -3.646 0.324 ----- -2.099 -0.062 0.301 RESID 38 (G): 0.266 ----- ----- 0.369 ----- 0.140 RESID 39 (I): 1.987 -0.252 ----- 1.458 -0.114 -0.343 RESID 40 (L): -3.501 0.375 ----- -1.584 -1.278 -0.057 RESID 41 (N): -1.964 -0.277 ----- -2.651 -1.499 -0.477 RESID 42 (S): -1.129 -0.423 ----- 1.447 2.715 1.143 RESID 43 (M): -2.322 0.156 ----- -1.015 1.140 -0.288 RESID 44 (N): 2.300 0.188 ----- -1.331 0.892 -0.311 RESID 45 (I): 1.196 0.030 ----- 0.773 0.029 1.010 RESID 46 (V): 1.042 0.008 ----- -0.014 0.354 -0.465 RESID 47 (K): -0.346 -0.208 ----- 1.090 0.114 -0.250 RESID 48 (L): -0.257 -0.106 ----- 0.302 0.441 0.091 RESID 49 (M): -0.443 -0.231 ----- 0.195 0.602 0.986 RESID 50 (V): 4.557 -0.311 ----- 2.566 -0.370 0.713 RESID 51 (Y): -0.192 0.070 ----- -0.076 -0.283 -0.000 RESID 52 (I): 0.906 -0.374 ----- 0.733 0.933 0.258 RESID 53 (R): 1.508 -0.115 ----- -0.169 0.318 0.136 RESID 54 (D): 1.981 -0.190 ----- 0.658 -0.948 1.209 RESID 55 (E): -2.186 0.329 ----- -1.706 0.014 0.570 RESID 56 (M): -2.318 0.105 ----- 1.255 1.098 -0.119 RESID 57 (G): 0.013 ----- ----- 0.889 ----- -0.641 RESID 58 (V): -2.889 -0.020 ----- 0.142 0.269 -0.516 RESID 59 (S): 0.151 0.035 ----- -0.674 -1.152 0.377 RESID 60 (I): 3.576 -0.357 ----- 0.069 1.709 0.315 RESID 61 (P): ----- -0.297 ----- 0.434 -0.457 ----- RESID 62 (S): ----- -0.237 ----- -0.420 -0.036 ----- RESID 63 (T): -5.294 -0.206 ----- -0.873 0.699 -1.114 RESID 64 (H): 2.970 -0.454 ----- 0.920 -0.590 0.338 RESID 65 (I): -4.271 -0.353 ----- 0.595 -0.102 -0.312 RESID 66 (T): -7.349 -0.018 ----- -0.722 -1.369 -0.072 RESID 67 (G): -1.536 ----- ----- 0.450 ----- -0.082 RESID 68 (K): -3.831 -0.109 ----- -0.232 0.042 0.513 RESID 69 (Y): 1.162 -0.305 ----- 1.868 -0.495 -0.595 RESID 70 (F): -3.433 -0.151 ----- -0.461 0.563 -0.340 RESID 71 (K): -5.814 -0.246 ----- 0.777 0.258 -0.906 RESID 72 (D): -1.639 -0.178 ----- -0.380 -0.689 -0.131 RESID 73 (L): 0.828 -0.235 ----- 1.138 -0.037 1.849 RESID 74 (N): 1.897 -0.024 ----- -0.017 -0.326 -0.291 RESID 75 (A): 1.649 0.033 ----- 0.303 -0.008 0.643 RESID 76 (I): 1.196 -0.168 ----- 0.448 1.442 0.494 RESID 77 (S): -1.490 -0.328 ----- 1.124 0.109 0.005 RESID 78 (R): 1.292 -0.517 ----- 1.866 -0.109 0.572 RESID 79 (T): 0.504 0.742 ----- 0.717 -0.872 0.280 RESID 80 (V): 0.953 -0.186 ----- 1.660 -0.097 0.197 RESID 81 (E): -0.925 -0.124 ----- 0.631 0.491 0.826 RESID 82 (Q): 0.557 0.054 ----- 0.577 -0.192 0.409 RESID 83 (L): 0.481 0.040 ----- -0.109 0.304 -0.136 RESID 84 (K): 2.069 0.044 ----- -0.125 0.150 0.836 RESID 85 (A): -0.082 0.054 ----- -0.197 -0.268 0.249 RESID 86 (E): 0.506 0.068 ----- -0.118 0.013 0.055 RESID 87 (S): 1.377 -0.074 ----- 0.398 -0.464 -0.012 RESID 88 (A): 0.347 -0.086 ----- 0.752 -1.047 0.386 RESID 89 (L): 0.759 0.078 ----- -0.783 0.562 -0.474 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 83 Average Difference: 0.221 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 93 Average Difference: 0.043 +/- 0.241 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: 1.089 ppm Count: 88 Average Difference: -0.179 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 83 Average Difference: -0.175 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 83 Average Difference: -0.152 +/- 0.535 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.603 0.100 RESID 2 (D): CA 54.038 54.038 54.690 -0.652 RESID 2 (D): CB 41.540 41.540 42.639 -1.099 RESID 3 (G): N 109.391 109.391 110.485 -1.094 RESID 3 (G): CA 46.637 46.637 47.307 -0.670 RESID 3 (G): H 8.713 8.713 8.661 0.052 RESID 4 (E): N 120.625 120.625 120.141 0.484 RESID 4 (E): HA 4.200 4.200 4.122 0.078 RESID 4 (E): CA 58.109 58.109 58.445 -0.336 RESID 4 (E): CB 29.787 29.787 29.844 -0.057 RESID 4 (E): H 8.276 8.276 8.475 -0.199 RESID 5 (E): N 121.687 121.687 119.346 2.341 RESID 5 (E): HA 4.174 4.174 4.165 0.009 RESID 5 (E): CA 58.620 58.620 58.166 0.454 RESID 5 (E): CB 29.819 29.819 29.234 0.585 RESID 5 (E): H 8.253 8.253 7.761 0.492 RESID 6 (V): N 120.224 120.224 121.141 -0.917 RESID 6 (V): HA 3.592 3.592 3.804 -0.212 RESID 6 (V): CA 66.608 66.608 64.480 2.128 RESID 6 (V): CB 32.019 32.019 31.914 0.105 RESID 6 (V): H 8.141 8.141 7.929 0.212 RESID 7 (K): N 118.695 118.695 119.953 -1.258 RESID 7 (K): HA 3.773 3.773 3.837 -0.064 RESID 7 (K): CA 60.822 60.822 60.569 0.253 RESID 7 (K): CB 32.270 32.270 32.040 0.230 RESID 7 (K): H 8.094 8.094 7.628 0.466 RESID 8 (E): N 117.160 117.160 117.306 -0.146 RESID 8 (E): HA 4.173 4.173 4.039 0.134 RESID 8 (E): CA 58.823 58.823 58.884 -0.061 RESID 8 (E): CB 29.145 29.145 28.936 0.209 RESID 8 (E): H 7.872 7.872 7.974 -0.102 RESID 9 (K): N 119.680 119.680 119.684 -0.004 RESID 9 (K): HA 4.073 4.073 4.106 -0.033 RESID 9 (K): CA 59.881 59.881 59.190 0.691 RESID 9 (K): CB 32.425 32.425 32.357 0.068 RESID 9 (K): H 8.099 8.099 7.241 0.858 RESID 10 (I): N 119.485 119.485 119.407 0.078 RESID 10 (I): HA 3.707 3.707 3.434 0.273 RESID 10 (I): CA 65.313 65.313 63.489 1.824 RESID 10 (I): CB 37.492 37.492 36.791 0.701 RESID 10 (I): H 8.206 8.206 7.916 0.290 RESID 11 (R): N 121.174 121.174 119.068 2.106 RESID 11 (R): HA 3.607 3.607 4.123 -0.516 RESID 11 (R): CA 60.538 60.538 58.084 2.454 RESID 11 (R): CB 30.469 30.469 29.413 1.056 RESID 11 (R): H 8.842 8.842 7.515 1.327 RESID 12 (R): N 116.572 116.572 120.204 -3.632 RESID 12 (R): HA 3.939 3.939 4.162 -0.223 RESID 12 (R): CA 59.128 59.128 58.153 0.975 RESID 12 (R): CB 29.488 29.488 29.415 0.073 RESID 12 (R): H 8.120 8.120 8.160 -0.040 RESID 13 (Y): N 120.022 120.022 122.074 -2.052 RESID 13 (Y): HA 4.045 4.045 4.474 -0.429 RESID 13 (Y): CA 61.862 61.862 61.033 0.829 RESID 13 (Y): CB 38.450 38.450 37.929 0.521 RESID 13 (Y): H 7.742 7.742 7.603 0.139 RESID 14 (I): N 117.773 117.773 119.333 -1.560 RESID 14 (I): HA 3.231 3.231 3.306 -0.075 RESID 14 (I): CA 65.782 65.782 65.580 0.202 RESID 14 (I): CB 37.783 37.783 37.807 -0.024 RESID 14 (I): H 8.460 8.460 7.544 0.916 RESID 15 (M): N 116.188 116.188 117.033 -0.845 RESID 15 (M): HA 3.937 3.937 4.128 -0.191 RESID 15 (M): CA 59.310 59.310 57.624 1.686 RESID 15 (M): CB 32.886 32.886 31.475 1.411 RESID 15 (M): H 8.256 8.256 8.022 0.234 RESID 16 (E): N 116.424 116.424 118.135 -1.711 RESID 16 (E): HA 3.978 3.978 4.282 -0.304 RESID 16 (E): CA 58.739 58.739 58.711 0.028 RESID 16 (E): CB 30.097 30.097 29.788 0.309 RESID 16 (E): H 8.618 8.618 8.089 0.529 RESID 17 (D): N 116.993 116.993 119.111 -2.118 RESID 17 (D): HA 4.591 4.591 4.602 -0.011 RESID 17 (D): CA 55.448 55.448 56.127 -0.679 RESID 17 (D): CB 42.633 42.633 41.483 1.150 RESID 17 (D): H 8.109 8.109 7.872 0.237 RESID 18 (L): N 115.680 115.680 120.540 -4.860 RESID 18 (L): HA 4.484 4.484 4.022 0.462 RESID 18 (L): CA 56.053 56.053 57.292 -1.239 RESID 18 (L): CB 41.055 41.055 41.365 -0.310 RESID 18 (L): H 7.148 7.148 7.705 -0.557 RESID 19 (I): N 120.752 120.752 116.316 4.436 RESID 19 (I): HA 3.968 3.968 4.069 -0.101 RESID 19 (I): CA 63.773 63.773 61.620 2.153 RESID 19 (I): CB 37.956 37.956 39.130 -1.175 RESID 19 (I): H 8.019 8.019 8.104 -0.085 RESID 20 (G): N 108.656 108.656 106.633 2.023 RESID 20 (G): CA 44.549 44.549 44.628 -0.079 RESID 20 (G): H 8.119 8.119 7.733 0.386 RESID 21 (P): HA 4.379 4.379 4.457 -0.078 RESID 21 (P): CA 64.363 64.363 64.393 -0.030 RESID 21 (P): CB 31.995 31.995 31.847 0.148 RESID 22 (S): N 114.216 114.216 114.560 -0.344 RESID 22 (S): HA 4.391 4.391 4.453 -0.062 RESID 22 (S): CA 58.868 58.868 57.490 1.378 RESID 22 (S): CB 63.563 63.563 62.754 0.809 RESID 22 (S): H 8.277 8.277 8.074 0.203 RESID 23 (A): N 125.173 125.173 124.680 0.493 RESID 23 (A): HA 4.247 4.247 4.260 -0.013 RESID 23 (A): CA 52.769 52.769 52.458 0.311 RESID 23 (A): CB 19.303 19.303 19.457 -0.154 RESID 23 (A): H 8.041 8.041 7.299 0.742 RESID 24 (K): N 120.879 120.879 124.787 -3.908 RESID 24 (K): HA 4.342 4.342 4.417 -0.075 RESID 24 (K): CA 55.878 55.878 55.947 -0.069 RESID 24 (K): CB 33.158 33.158 32.043 1.115 RESID 24 (K): H 8.308 8.308 8.476 -0.168 RESID 25 (E): N 121.217 121.217 124.654 -3.437 RESID 25 (E): HA 4.104 4.104 4.092 0.012 RESID 25 (E): CA 57.857 57.857 58.534 -0.677 RESID 25 (E): CB 29.752 29.752 29.451 0.301 RESID 25 (E): H 8.569 8.569 9.071 -0.502 RESID 26 (D): N 117.118 117.118 118.025 -0.907 RESID 26 (D): HA 4.566 4.566 4.442 0.124 RESID 26 (D): CA 54.021 54.021 56.506 -2.485 RESID 26 (D): CB 40.687 40.687 40.407 0.280 RESID 26 (D): H 8.133 8.133 8.370 -0.237 RESID 27 (E): N 118.961 118.961 117.745 1.216 RESID 27 (E): HA 4.235 4.235 4.527 -0.292 RESID 27 (E): CA 56.646 56.646 56.579 0.067 RESID 27 (E): CB 30.661 30.661 30.187 0.474 RESID 27 (E): H 7.854 7.854 7.844 0.010 RESID 28 (L): N 121.737 121.737 120.844 0.893 RESID 28 (L): HA 4.558 4.558 4.074 0.484 RESID 28 (L): CA 54.446 54.446 56.088 -1.642 RESID 28 (L): CB 43.272 43.272 42.287 0.985 RESID 28 (L): H 7.668 7.668 7.322 0.346 RESID 29 (D): N 126.728 126.728 122.096 4.632 RESID 29 (D): HA 4.813 4.813 4.648 0.165 RESID 29 (D): CA 52.808 52.808 53.375 -0.567 RESID 29 (D): CB 43.104 43.104 43.979 -0.875 RESID 29 (D): H 8.945 8.945 7.727 1.218 RESID 30 (D): N 120.298 120.298 119.060 1.238 RESID 30 (D): HA 4.244 4.244 4.404 -0.160 RESID 30 (D): CA 57.353 57.353 56.518 0.835 RESID 30 (D): CB 40.143 40.143 41.249 -1.106 RESID 30 (D): H 8.493 8.493 8.530 -0.037 RESID 31 (Q): N 111.146 111.146 116.022 -4.876 RESID 31 (Q): HA 4.580 4.580 4.349 0.231 RESID 31 (Q): CA 54.449 54.449 55.283 -0.834 RESID 31 (Q): CB 30.030 30.030 29.256 0.774 RESID 31 (Q): H 8.231 8.231 8.012 0.219 RESID 32 (T): N 123.365 123.365 117.879 5.486 RESID 32 (T): HA 3.851 3.851 4.142 -0.291 RESID 32 (T): CA 62.779 62.779 59.604 3.175 RESID 32 (T): CB 69.835 69.835 69.008 0.827 RESID 32 (T): H 7.657 7.657 7.412 0.245 RESID 33 (P): HA 4.827 4.827 4.545 0.282 RESID 33 (P): CA 61.776 61.776 62.469 -0.693 RESID 33 (P): CB 29.884 29.884 32.139 -2.255 RESID 34 (L): N 126.593 126.593 125.785 0.808 RESID 34 (L): HA 3.820 3.820 3.974 -0.154 RESID 34 (L): CA 57.775 57.775 56.649 1.126 RESID 34 (L): CB 42.523 42.523 41.077 1.446 RESID 34 (L): H 7.977 7.977 8.256 -0.279 RESID 35 (L): N 117.797 117.797 119.274 -1.477 RESID 35 (L): HA 4.514 4.514 4.157 0.357 RESID 35 (L): CA 56.542 56.542 57.911 -1.369 RESID 35 (L): CB 41.282 41.282 41.580 -0.298 RESID 35 (L): H 8.186 8.186 7.491 0.695 RESID 36 (E): N 121.387 121.387 119.945 1.442 RESID 36 (E): HA 4.108 4.108 4.197 -0.089 RESID 36 (E): CA 59.084 59.084 59.057 0.027 RESID 36 (E): CB 29.515 29.515 29.479 0.036 RESID 36 (E): H 7.856 7.856 8.455 -0.599 RESID 37 (W): N 115.386 115.386 117.691 -2.305 RESID 37 (W): HA 4.935 4.935 4.846 0.089 RESID 37 (W): CA 56.067 56.067 56.509 -0.442 RESID 37 (W): CB 29.021 29.021 28.963 0.058 RESID 37 (W): H 8.167 8.167 7.571 0.596 RESID 38 (G): N 106.787 106.787 107.436 -0.649 RESID 38 (G): CA 46.211 46.211 46.208 0.003 RESID 38 (G): H 7.699 7.699 7.721 -0.022 RESID 39 (I): N 120.588 120.588 118.838 1.750 RESID 39 (I): HA 3.754 3.754 3.957 -0.203 RESID 39 (I): CA 63.883 63.883 63.258 0.625 RESID 39 (I): CB 38.526 38.526 38.771 -0.245 RESID 39 (I): H 7.681 7.681 8.047 -0.366 RESID 40 (L): N 115.099 115.099 116.740 -1.641 RESID 40 (L): HA 4.917 4.917 4.622 0.295 RESID 40 (L): CA 52.268 52.268 53.703 -1.435 RESID 40 (L): CB 43.163 43.163 44.317 -1.154 RESID 40 (L): H 7.307 7.307 7.408 -0.101 RESID 41 (N): N 117.194 117.194 118.078 -0.884 RESID 41 (N): HA 4.586 4.586 4.760 -0.174 RESID 41 (N): CA 51.909 51.909 54.248 -2.339 RESID 41 (N): CB 39.768 39.768 40.853 -1.085 RESID 41 (N): H 8.416 8.416 8.677 -0.261 RESID 42 (S): N 113.273 113.273 114.350 -1.077 RESID 42 (S): HA 4.101 4.101 4.644 -0.543 RESID 42 (S): CA 61.028 61.028 58.679 2.349 RESID 42 (S): CB 65.688 65.688 62.736 2.952 RESID 42 (S): H 9.113 9.113 7.968 1.145 RESID 43 (M): N 118.824 118.824 120.210 -1.386 RESID 43 (M): HA 4.439 4.439 3.971 0.468 RESID 43 (M): CA 57.210 57.210 58.384 -1.174 RESID 43 (M): CB 32.468 32.468 30.098 2.370 RESID 43 (M): H 8.265 8.265 8.703 -0.438 RESID 44 (N): N 117.935 117.935 119.462 -1.527 RESID 44 (N): HA 4.676 4.676 4.572 0.104 RESID 44 (N): CA 53.901 53.901 54.926 -1.025 RESID 44 (N): CB 38.401 38.401 38.181 0.220 RESID 44 (N): H 8.305 8.305 8.415 -0.110 RESID 45 (I): N 122.219 122.219 120.750 1.469 RESID 45 (I): HA 3.771 3.771 3.956 -0.185 RESID 45 (I): CA 64.794 64.794 63.749 1.045 RESID 45 (I): CB 37.720 37.720 38.065 -0.345 RESID 45 (I): H 8.413 8.413 7.836 0.577 RESID 46 (V): N 120.187 120.187 120.224 -0.037 RESID 46 (V): HA 3.701 3.701 3.835 -0.134 RESID 46 (V): CA 66.237 66.237 65.454 0.783 RESID 46 (V): CB 31.282 31.282 31.119 0.163 RESID 46 (V): H 7.375 7.375 7.607 -0.232 RESID 47 (K): N 118.554 118.554 119.293 -0.739 RESID 47 (K): HA 4.010 4.010 4.263 -0.253 RESID 47 (K): CA 59.961 59.961 58.739 1.222 RESID 47 (K): CB 32.080 32.080 31.917 0.163 RESID 47 (K): H 7.202 7.202 7.495 -0.293 RESID 48 (L): N 119.974 119.974 120.346 -0.372 RESID 48 (L): HA 4.258 4.258 4.293 -0.035 RESID 48 (L): CA 57.647 57.647 57.482 0.165 RESID 48 (L): CB 41.635 41.635 41.301 0.334 RESID 48 (L): H 7.819 7.819 7.785 0.034 RESID 49 (M): N 118.141 118.141 118.148 -0.007 RESID 49 (M): HA 3.921 3.921 4.205 -0.284 RESID 49 (M): CA 60.269 60.269 58.640 1.629 RESID 49 (M): CB 33.073 33.073 31.833 1.240 RESID 49 (M): H 8.568 8.568 7.719 0.849 RESID 50 (V): N 122.433 122.433 118.184 4.249 RESID 50 (V): HA 3.498 3.498 3.768 -0.270 RESID 50 (V): CA 67.110 67.110 65.678 1.432 RESID 50 (V): CB 31.566 31.566 31.428 0.138 RESID 50 (V): H 8.241 8.241 7.696 0.545 RESID 51 (Y): N 121.373 121.373 121.647 -0.274 RESID 51 (Y): HA 4.104 4.104 3.976 0.128 RESID 51 (Y): CA 61.850 61.850 62.405 -0.555 RESID 51 (Y): CB 38.107 38.107 38.462 -0.355 RESID 51 (Y): H 7.752 7.752 7.597 0.155 RESID 52 (I): N 118.393 118.393 117.519 0.874 RESID 52 (I): HA 3.290 3.290 3.820 -0.530 RESID 52 (I): CA 65.470 65.470 64.458 1.012 RESID 52 (I): CB 38.549 38.549 37.701 0.848 RESID 52 (I): H 8.402 8.402 7.662 0.740 RESID 53 (R): N 121.409 121.409 120.365 1.044 RESID 53 (R): HA 3.921 3.921 4.032 -0.111 RESID 53 (R): CA 59.481 59.481 58.526 0.955 RESID 53 (R): CB 30.291 30.291 29.589 0.702 RESID 53 (R): H 7.845 7.845 8.031 -0.186 RESID 54 (D): N 120.002 120.002 117.664 2.338 RESID 54 (D): HA 4.319 4.319 4.496 -0.177 RESID 54 (D): CA 57.041 57.041 56.461 0.580 RESID 54 (D): CB 40.044 40.044 41.237 -1.193 RESID 54 (D): H 8.754 8.754 7.690 1.064 RESID 55 (E): N 117.526 117.526 118.694 -1.168 RESID 55 (E): HA 4.238 4.238 4.213 0.025 RESID 55 (E): CA 56.850 56.850 57.358 -0.508 RESID 55 (E): CB 29.347 29.347 30.423 -1.076 RESID 55 (E): H 8.689 8.689 7.662 1.027 RESID 56 (M): N 113.939 113.939 117.689 -3.750 RESID 56 (M): HA 4.563 4.563 4.475 0.088 RESID 56 (M): CA 55.501 55.501 54.485 1.016 RESID 56 (M): CB 34.083 34.083 33.589 0.494 RESID 56 (M): H 7.483 7.483 7.846 -0.363 RESID 57 (G): N 107.886 107.886 106.008 1.878 RESID 57 (G): CA 46.518 46.518 45.212 1.306 RESID 57 (G): H 7.285 7.285 7.941 -0.656 RESID 58 (V): N 116.975 116.975 117.989 -1.014 RESID 58 (V): HA 4.298 4.298 4.435 -0.137 RESID 58 (V): CA 60.349 60.349 59.974 0.375 RESID 58 (V): CB 34.850 34.850 33.409 1.441 RESID 58 (V): H 6.970 6.970 7.391 -0.421 RESID 59 (S): N 122.225 122.225 122.430 -0.205 RESID 59 (S): HA 4.452 4.452 4.692 -0.240 RESID 59 (S): CA 56.717 56.717 56.595 0.122 RESID 59 (S): CB 63.079 63.079 64.615 -1.536 RESID 59 (S): H 8.617 8.617 8.344 0.273 RESID 60 (I): N 128.255 128.255 126.296 1.959 RESID 60 (I): HA 4.014 4.014 4.289 -0.275 RESID 60 (I): CA 58.240 58.240 57.818 0.422 RESID 60 (I): CB 38.181 38.181 36.553 1.628 RESID 60 (I): H 8.283 8.283 8.379 -0.096 RESID 61 (P): HA 4.497 4.497 4.710 -0.213 RESID 61 (P): CA 62.319 62.319 62.277 0.042 RESID 61 (P): CB 32.455 32.455 32.736 -0.281 RESID 62 (S): HA 4.050 4.050 4.268 -0.218 RESID 62 (S): CA 61.431 61.431 61.011 0.420 RESID 62 (S): CB 62.568 62.568 62.830 -0.262 RESID 63 (T): N 109.974 109.974 116.138 -6.164 RESID 63 (T): HA 4.080 4.080 4.241 -0.161 RESID 63 (T): CA 62.886 62.886 64.471 -1.585 RESID 63 (T): CB 69.356 69.356 68.675 0.681 RESID 63 (T): H 7.299 7.299 8.359 -1.060 RESID 64 (H): N 121.991 121.991 119.103 2.888 RESID 64 (H): HA 4.485 4.485 4.821 -0.336 RESID 64 (H): CA 56.238 56.238 56.000 0.238 RESID 64 (H): CB 29.810 29.810 30.035 -0.225 RESID 64 (H): H 8.133 8.133 7.800 0.333 RESID 65 (I): N 118.210 118.210 121.049 -2.839 RESID 65 (I): HA 4.166 4.166 4.398 -0.232 RESID 65 (I): CA 60.571 60.571 60.194 0.377 RESID 65 (I): CB 35.627 35.627 35.605 0.021 RESID 65 (I): H 7.200 7.200 7.330 -0.130 RESID 66 (T): N 114.063 114.063 121.001 -6.938 RESID 66 (T): HA 4.587 4.587 4.613 -0.026 RESID 66 (T): CA 59.881 59.881 60.225 -0.344 RESID 66 (T): CB 70.649 70.649 71.510 -0.861 RESID 66 (T): H 7.873 7.873 7.934 -0.061 RESID 67 (G): N 109.409 109.409 111.625 -2.216 RESID 67 (G): CA 47.200 47.200 46.844 0.356 RESID 67 (G): H 8.698 8.698 8.817 -0.119 RESID 68 (K): N 118.675 118.675 118.851 -0.176 RESID 68 (K): HA 3.848 3.848 3.975 -0.127 RESID 68 (K): CA 58.537 58.537 58.412 0.125 RESID 68 (K): CB 32.307 32.307 31.952 0.355 RESID 68 (K): H 7.962 7.962 7.439 0.523 RESID 69 (Y): N 115.372 115.372 115.817 -0.445 RESID 69 (Y): HA 4.212 4.212 4.450 -0.238 RESID 69 (Y): CA 59.126 59.126 57.664 1.462 RESID 69 (Y): CB 38.559 38.559 39.237 -0.678 RESID 69 (Y): H 6.844 6.844 7.556 -0.712 RESID 70 (F): N 112.395 112.395 115.511 -3.116 RESID 70 (F): HA 4.624 4.624 4.710 -0.086 RESID 70 (F): CA 56.990 56.990 58.161 -1.171 RESID 70 (F): CB 40.268 40.268 38.677 1.591 RESID 70 (F): H 7.369 7.369 7.551 -0.182 RESID 71 (K): N 113.617 113.617 119.603 -5.986 RESID 71 (K): HA 3.873 3.873 3.943 -0.070 RESID 71 (K): CA 59.617 59.617 60.375 -0.758 RESID 71 (K): CB 33.055 33.055 32.784 0.271 RESID 71 (K): H 6.933 6.933 7.767 -0.834 RESID 72 (D): N 110.487 110.487 111.085 -0.598 RESID 72 (D): HA 4.439 4.439 4.758 -0.319 RESID 72 (D): CA 52.451 52.451 52.627 -0.176 RESID 72 (D): CB 42.251 42.251 43.064 -0.813 RESID 72 (D): H 7.360 7.360 7.459 -0.099 RESID 73 (L): N 120.275 120.275 119.148 1.127 RESID 73 (L): HA 3.912 3.912 3.961 -0.049 RESID 73 (L): CA 58.090 58.090 58.348 -0.258 RESID 73 (L): CB 42.519 42.519 42.459 0.060 RESID 73 (L): H 9.970 9.970 8.013 1.957 RESID 74 (N): N 119.475 119.475 117.490 1.985 RESID 74 (N): HA 4.402 4.402 4.396 0.006 RESID 74 (N): CA 56.228 56.228 55.864 0.364 RESID 74 (N): CB 37.531 37.531 38.141 -0.610 RESID 74 (N): H 7.879 7.879 7.940 -0.061 RESID 75 (A): N 125.108 125.108 123.142 1.966 RESID 75 (A): HA 4.096 4.096 4.013 0.083 RESID 75 (A): CA 55.365 55.365 55.093 0.272 RESID 75 (A): CB 18.549 18.549 18.611 -0.062 RESID 75 (A): H 8.940 8.940 7.889 1.051 RESID 76 (I): N 119.521 119.521 118.150 1.371 RESID 76 (I): HA 3.605 3.605 3.656 -0.051 RESID 76 (I): CA 65.196 65.196 64.483 0.713 RESID 76 (I): CB 38.953 38.953 37.748 1.205 RESID 76 (I): H 8.373 8.373 7.639 0.734 RESID 77 (S): N 114.069 114.069 115.881 -1.812 RESID 77 (S): HA 3.876 3.876 4.179 -0.303 RESID 77 (S): CA 62.645 62.645 61.397 1.248 RESID 77 (S): CB 62.871 62.871 62.541 0.330 RESID 77 (S): H 8.229 8.229 8.378 -0.149 RESID 78 (R): N 121.691 121.691 121.916 -0.225 RESID 78 (R): HA 4.127 4.127 4.581 -0.454 RESID 78 (R): CA 59.317 59.317 57.710 1.607 RESID 78 (R): CB 29.779 29.779 29.613 0.165 RESID 78 (R): H 8.066 8.066 7.644 0.422 RESID 79 (T): N 119.001 119.001 117.553 1.448 RESID 79 (T): HA 4.522 4.522 4.050 0.472 RESID 79 (T): CA 68.228 68.228 66.228 2.000 RESID 79 (T): CB 67.245 67.245 68.537 -1.292 RESID 79 (T): H 8.358 8.358 7.589 0.769 RESID 80 (V): N 120.664 120.664 120.787 -0.123 RESID 80 (V): HA 3.339 3.339 3.649 -0.310 RESID 80 (V): CA 67.555 67.555 65.343 2.212 RESID 80 (V): CB 31.461 31.461 31.681 -0.220 RESID 80 (V): H 8.242 8.242 8.113 0.129 RESID 81 (E): N 118.095 118.095 119.115 -1.020 RESID 81 (E): HA 3.942 3.942 3.940 0.002 RESID 81 (E): CA 59.657 59.657 59.087 0.570 RESID 81 (E): CB 29.806 29.806 28.958 0.848 RESID 81 (E): H 8.299 8.299 7.711 0.588 RESID 82 (Q): N 119.961 119.961 118.891 1.070 RESID 82 (Q): HA 4.113 4.113 4.061 0.052 RESID 82 (Q): CA 58.915 58.915 58.366 0.549 RESID 82 (Q): CB 28.118 28.118 28.450 -0.332 RESID 82 (Q): H 8.436 8.436 7.455 0.981 RESID 83 (L): N 119.917 119.917 120.642 -0.725 RESID 83 (L): HA 4.073 4.073 3.916 0.157 RESID 83 (L): CA 57.370 57.370 57.245 0.125 RESID 83 (L): CB 41.645 41.645 41.411 0.234 RESID 83 (L): H 8.135 8.135 7.573 0.562 RESID 84 (K): N 121.078 121.078 119.279 1.799 RESID 84 (K): HA 3.950 3.950 4.024 -0.074 RESID 84 (K): CA 59.323 59.323 59.530 -0.207 RESID 84 (K): CB 32.272 32.272 32.149 0.123 RESID 84 (K): H 8.375 8.375 7.895 0.480 RESID 85 (A): N 122.166 122.166 121.722 0.444 RESID 85 (A): HA 4.191 4.191 4.211 -0.020 RESID 85 (A): CA 54.383 54.383 54.637 -0.254 RESID 85 (A): CB 18.148 18.148 18.245 -0.097 RESID 85 (A): H 7.838 7.838 7.561 0.277 RESID 86 (E): N 117.844 117.844 116.922 0.922 RESID 86 (E): HA 4.115 4.115 4.188 -0.073 RESID 86 (E): CA 58.507 58.507 57.831 0.675 RESID 86 (E): CB 29.855 29.855 29.930 -0.075 RESID 86 (E): H 8.052 8.052 8.059 -0.007 RESID 87 (S): N 114.813 114.813 113.040 1.773 RESID 87 (S): HA 4.359 4.359 4.396 -0.037 RESID 87 (S): CA 59.758 59.758 59.128 0.630 RESID 87 (S): CB 63.477 63.477 64.332 -0.855 RESID 87 (S): H 7.907 7.907 8.033 -0.126 RESID 88 (A): N 124.300 124.300 125.444 -1.144 RESID 88 (A): HA 4.282 4.282 4.341 -0.059 RESID 88 (A): CA 53.054 53.054 52.267 0.787 RESID 88 (A): CB 18.741 18.741 20.136 -1.395 RESID 88 (A): H 7.816 7.816 7.595 0.221 RESID 89 (L): N 119.440 119.440 117.573 1.867 RESID 89 (L): HA 4.219 4.219 4.227 -0.008 RESID 89 (L): CA 55.647 55.647 56.051 -0.404 RESID 89 (L): CB 42.164 42.164 41.563 0.601 RESID 89 (L): H 7.762 7.762 8.279 -0.517 N HA C CA CB H RESID 3 (G): -1.094 ----- ----- -0.670 ----- 0.052 RESID 4 (E): 0.484 0.078 ----- -0.336 -0.057 -0.199 RESID 5 (E): 2.341 0.009 ----- 0.454 0.585 0.492 RESID 6 (V): -0.917 -0.212 ----- 2.128 0.105 0.212 RESID 7 (K): -1.258 -0.064 ----- 0.253 0.230 0.466 RESID 8 (E): -0.146 0.134 ----- -0.061 0.209 -0.102 RESID 9 (K): -0.004 -0.033 ----- 0.691 0.068 0.858 RESID 10 (I): 0.078 0.273 ----- 1.824 0.701 0.290 RESID 11 (R): 2.106 -0.516 ----- 2.454 1.056 1.327 RESID 12 (R): -3.632 -0.223 ----- 0.975 0.073 -0.040 RESID 13 (Y): -2.052 -0.429 ----- 0.829 0.521 0.139 RESID 14 (I): -1.560 -0.075 ----- 0.202 -0.024 0.916 RESID 15 (M): -0.845 -0.191 ----- 1.686 1.411 0.234 RESID 16 (E): -1.711 -0.304 ----- 0.028 0.309 0.529 RESID 17 (D): -2.118 -0.011 ----- -0.679 1.150 0.237 RESID 18 (L): -4.860 0.462 ----- -1.239 -0.310 -0.557 RESID 19 (I): 4.436 -0.101 ----- 2.153 -1.175 -0.085 RESID 20 (G): 2.023 ----- ----- -0.079 ----- 0.386 RESID 21 (P): ----- -0.078 ----- -0.030 0.148 ----- RESID 22 (S): -0.344 -0.062 ----- 1.378 0.809 0.203 RESID 23 (A): 0.493 -0.013 ----- 0.311 -0.154 0.742 RESID 24 (K): -3.908 -0.075 ----- -0.069 1.115 -0.168 RESID 25 (E): -3.437 0.012 ----- -0.677 0.301 -0.502 RESID 26 (D): -0.907 0.124 ----- -2.485 0.280 -0.237 RESID 27 (E): 1.216 -0.292 ----- 0.067 0.474 0.010 RESID 28 (L): 0.893 0.484 ----- -1.642 0.985 0.346 RESID 29 (D): 4.632 0.165 ----- -0.567 -0.875 1.218 RESID 30 (D): 1.238 -0.160 ----- 0.835 -1.106 -0.037 RESID 31 (Q): -4.876 0.231 ----- -0.834 0.774 0.219 RESID 32 (T): 5.486 -0.291 ----- 3.175 0.827 0.245 RESID 33 (P): ----- 0.282 ----- -0.693 -2.255 ----- RESID 34 (L): 0.808 -0.154 ----- 1.126 1.446 -0.279 RESID 35 (L): -1.477 0.357 ----- -1.369 -0.298 0.695 RESID 36 (E): 1.442 -0.089 ----- 0.027 0.036 -0.599 RESID 37 (W): -2.305 0.089 ----- -0.442 0.058 0.596 RESID 38 (G): -0.649 ----- ----- 0.003 ----- -0.022 RESID 39 (I): 1.750 -0.203 ----- 0.625 -0.245 -0.366 RESID 40 (L): -1.641 0.295 ----- -1.435 -1.154 -0.101 RESID 41 (N): -0.884 -0.174 ----- -2.339 -1.085 -0.261 RESID 42 (S): -1.077 -0.543 ----- 2.349 2.952 1.145 RESID 43 (M): -1.386 0.468 ----- -1.174 2.370 -0.438 RESID 44 (N): -1.527 0.104 ----- -1.025 0.220 -0.110 RESID 45 (I): 1.469 -0.185 ----- 1.045 -0.345 0.577 RESID 46 (V): -0.037 -0.134 ----- 0.783 0.163 -0.232 RESID 47 (K): -0.739 -0.253 ----- 1.222 0.163 -0.293 RESID 48 (L): -0.372 -0.035 ----- 0.165 0.334 0.034 RESID 49 (M): -0.007 -0.284 ----- 1.629 1.240 0.849 RESID 50 (V): 4.249 -0.270 ----- 1.432 0.138 0.545 RESID 51 (Y): -0.274 0.128 ----- -0.555 -0.355 0.155 RESID 52 (I): 0.874 -0.530 ----- 1.012 0.848 0.740 RESID 53 (R): 1.044 -0.111 ----- 0.955 0.702 -0.186 RESID 54 (D): 2.338 -0.177 ----- 0.580 -1.193 1.064 RESID 55 (E): -1.168 0.025 ----- -0.508 -1.076 1.027 RESID 56 (M): -3.750 0.088 ----- 1.016 0.494 -0.363 RESID 57 (G): 1.878 ----- ----- 1.306 ----- -0.656 RESID 58 (V): -1.014 -0.137 ----- 0.375 1.441 -0.421 RESID 59 (S): -0.205 -0.240 ----- 0.122 -1.536 0.273 RESID 60 (I): 1.959 -0.275 ----- 0.422 1.628 -0.096 RESID 61 (P): ----- -0.213 ----- 0.042 -0.281 ----- RESID 62 (S): ----- -0.218 ----- 0.420 -0.262 ----- RESID 63 (T): -6.164 -0.161 ----- -1.585 0.681 -1.060 RESID 64 (H): 2.888 -0.336 ----- 0.238 -0.225 0.333 RESID 65 (I): -2.839 -0.232 ----- 0.377 0.021 -0.130 RESID 66 (T): -6.938 -0.026 ----- -0.344 -0.861 -0.061 RESID 67 (G): -2.216 ----- ----- 0.356 ----- -0.119 RESID 68 (K): -0.176 -0.127 ----- 0.125 0.355 0.523 RESID 69 (Y): -0.445 -0.238 ----- 1.462 -0.678 -0.712 RESID 70 (F): -3.116 -0.086 ----- -1.171 1.591 -0.182 RESID 71 (K): -5.986 -0.070 ----- -0.758 0.271 -0.834 RESID 72 (D): -0.598 -0.319 ----- -0.176 -0.813 -0.099 RESID 73 (L): 1.127 -0.049 ----- -0.258 0.060 1.957 RESID 74 (N): 1.985 0.006 ----- 0.364 -0.610 -0.061 RESID 75 (A): 1.966 0.083 ----- 0.272 -0.062 1.051 RESID 76 (I): 1.371 -0.051 ----- 0.713 1.205 0.734 RESID 77 (S): -1.812 -0.303 ----- 1.248 0.330 -0.149 RESID 78 (R): -0.225 -0.454 ----- 1.607 0.165 0.422 RESID 79 (T): 1.448 0.472 ----- 2.000 -1.292 0.769 RESID 80 (V): -0.123 -0.310 ----- 2.212 -0.220 0.129 RESID 81 (E): -1.020 0.002 ----- 0.570 0.848 0.588 RESID 82 (Q): 1.070 0.052 ----- 0.549 -0.332 0.981 RESID 83 (L): -0.725 0.157 ----- 0.125 0.234 0.562 RESID 84 (K): 1.799 -0.074 ----- -0.207 0.123 0.480 RESID 85 (A): 0.444 -0.020 ----- -0.254 -0.097 0.277 RESID 86 (E): 0.922 -0.073 ----- 0.675 -0.075 -0.007 RESID 87 (S): 1.773 -0.037 ----- 0.630 -0.855 -0.126 RESID 88 (A): -1.144 -0.059 ----- 0.787 -1.395 0.221 RESID 89 (L): 1.867 -0.008 ----- -0.404 0.601 -0.517 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 83 Average Difference: 0.287 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 93 Average Difference: 0.045 +/- 0.231 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: 1.102 ppm Count: 88 Average Difference: -0.292 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 83 Average Difference: -0.126 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 83 Average Difference: -0.186 +/- 0.542 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.574 0.129 RESID 2 (D): CA 54.038 54.038 54.285 -0.247 RESID 2 (D): CB 41.540 41.540 41.596 -0.056 RESID 3 (G): N 109.391 109.391 110.254 -0.863 RESID 3 (G): CA 46.637 46.637 45.771 0.866 RESID 3 (G): H 8.713 8.713 8.559 0.154 RESID 4 (E): N 120.625 120.625 121.283 -0.658 RESID 4 (E): HA 4.200 4.200 4.058 0.142 RESID 4 (E): CA 58.109 58.109 58.447 -0.338 RESID 4 (E): CB 29.787 29.787 29.224 0.563 RESID 4 (E): H 8.276 8.276 8.640 -0.364 RESID 5 (E): N 121.687 121.687 119.490 2.197 RESID 5 (E): HA 4.174 4.174 4.167 0.007 RESID 5 (E): CA 58.620 58.620 58.676 -0.056 RESID 5 (E): CB 29.819 29.819 28.853 0.966 RESID 5 (E): H 8.253 8.253 8.717 -0.464 RESID 6 (V): N 120.224 120.224 120.154 0.070 RESID 6 (V): HA 3.592 3.592 3.652 -0.060 RESID 6 (V): CA 66.608 66.608 65.486 1.122 RESID 6 (V): CB 32.019 32.019 31.677 0.342 RESID 6 (V): H 8.141 8.141 7.637 0.504 RESID 7 (K): N 118.695 118.695 119.197 -0.502 RESID 7 (K): HA 3.773 3.773 3.911 -0.138 RESID 7 (K): CA 60.822 60.822 60.238 0.584 RESID 7 (K): CB 32.270 32.270 31.891 0.379 RESID 7 (K): H 8.094 8.094 7.698 0.396 RESID 8 (E): N 117.160 117.160 119.406 -2.246 RESID 8 (E): HA 4.173 4.173 4.065 0.108 RESID 8 (E): CA 58.823 58.823 59.377 -0.554 RESID 8 (E): CB 29.145 29.145 29.470 -0.325 RESID 8 (E): H 7.872 7.872 7.794 0.078 RESID 9 (K): N 119.680 119.680 118.846 0.834 RESID 9 (K): HA 4.073 4.073 4.176 -0.103 RESID 9 (K): CA 59.881 59.881 59.171 0.710 RESID 9 (K): CB 32.425 32.425 32.425 0.000 RESID 9 (K): H 8.099 8.099 7.433 0.666 RESID 10 (I): N 119.485 119.485 120.962 -1.477 RESID 10 (I): HA 3.707 3.707 3.731 -0.024 RESID 10 (I): CA 65.313 65.313 63.399 1.914 RESID 10 (I): CB 37.492 37.492 36.691 0.801 RESID 10 (I): H 8.206 8.206 8.201 0.005 RESID 11 (R): N 121.174 121.174 119.661 1.513 RESID 11 (R): HA 3.607 3.607 3.856 -0.249 RESID 11 (R): CA 60.538 60.538 60.090 0.448 RESID 11 (R): CB 30.469 30.469 29.892 0.577 RESID 11 (R): H 8.842 8.842 8.188 0.654 RESID 12 (R): N 116.572 116.572 118.124 -1.552 RESID 12 (R): HA 3.939 3.939 4.214 -0.275 RESID 12 (R): CA 59.128 59.128 57.514 1.614 RESID 12 (R): CB 29.488 29.488 29.621 -0.133 RESID 12 (R): H 8.120 8.120 7.870 0.250 RESID 13 (Y): N 120.022 120.022 122.844 -2.822 RESID 13 (Y): HA 4.045 4.045 4.169 -0.124 RESID 13 (Y): CA 61.862 61.862 60.893 0.969 RESID 13 (Y): CB 38.450 38.450 37.829 0.621 RESID 13 (Y): H 7.742 7.742 8.108 -0.366 RESID 14 (I): N 117.773 117.773 119.703 -1.930 RESID 14 (I): HA 3.231 3.231 3.408 -0.177 RESID 14 (I): CA 65.782 65.782 64.654 1.128 RESID 14 (I): CB 37.783 37.783 36.871 0.912 RESID 14 (I): H 8.460 8.460 8.311 0.149 RESID 15 (M): N 116.188 116.188 116.541 -0.353 RESID 15 (M): HA 3.937 3.937 4.106 -0.169 RESID 15 (M): CA 59.310 59.310 57.095 2.215 RESID 15 (M): CB 32.886 32.886 30.841 2.045 RESID 15 (M): H 8.256 8.256 7.540 0.716 RESID 16 (E): N 116.424 116.424 119.663 -3.239 RESID 16 (E): HA 3.978 3.978 4.275 -0.297 RESID 16 (E): CA 58.739 58.739 58.923 -0.184 RESID 16 (E): CB 30.097 30.097 29.596 0.501 RESID 16 (E): H 8.618 8.618 8.316 0.302 RESID 17 (D): N 116.993 116.993 118.559 -1.566 RESID 17 (D): HA 4.591 4.591 4.561 0.030 RESID 17 (D): CA 55.448 55.448 56.149 -0.701 RESID 17 (D): CB 42.633 42.633 41.120 1.514 RESID 17 (D): H 8.109 8.109 8.010 0.099 RESID 18 (L): N 115.680 115.680 119.322 -3.642 RESID 18 (L): HA 4.484 4.484 4.038 0.446 RESID 18 (L): CA 56.053 56.053 56.393 -0.340 RESID 18 (L): CB 41.055 41.055 41.318 -0.263 RESID 18 (L): H 7.148 7.148 7.446 -0.298 RESID 19 (I): N 120.752 120.752 116.219 4.533 RESID 19 (I): HA 3.968 3.968 3.996 -0.028 RESID 19 (I): CA 63.773 63.773 61.905 1.868 RESID 19 (I): CB 37.956 37.956 39.231 -1.275 RESID 19 (I): H 8.019 8.019 7.965 0.054 RESID 20 (G): N 108.656 108.656 105.584 3.072 RESID 20 (G): CA 44.549 44.549 44.633 -0.084 RESID 20 (G): H 8.119 8.119 7.814 0.305 RESID 21 (P): HA 4.379 4.379 4.312 0.067 RESID 21 (P): CA 64.363 64.363 64.081 0.282 RESID 21 (P): CB 31.995 31.995 31.999 -0.004 RESID 22 (S): N 114.216 114.216 116.540 -2.324 RESID 22 (S): HA 4.391 4.391 4.587 -0.196 RESID 22 (S): CA 58.868 58.868 57.714 1.154 RESID 22 (S): CB 63.563 63.563 63.282 0.281 RESID 22 (S): H 8.277 8.277 8.085 0.192 RESID 23 (A): N 125.173 125.173 127.736 -2.563 RESID 23 (A): HA 4.247 4.247 4.600 -0.353 RESID 23 (A): CA 52.769 52.769 51.413 1.356 RESID 23 (A): CB 19.303 19.303 21.217 -1.914 RESID 23 (A): H 8.041 8.041 8.203 -0.162 RESID 24 (K): N 120.879 120.879 125.638 -4.759 RESID 24 (K): HA 4.342 4.342 4.272 0.070 RESID 24 (K): CA 55.878 55.878 56.305 -0.427 RESID 24 (K): CB 33.158 33.158 31.561 1.597 RESID 24 (K): H 8.308 8.308 8.789 -0.481 RESID 25 (E): N 121.217 121.217 122.402 -1.185 RESID 25 (E): HA 4.104 4.104 4.013 0.091 RESID 25 (E): CA 57.857 57.857 58.865 -1.008 RESID 25 (E): CB 29.752 29.752 29.674 0.078 RESID 25 (E): H 8.569 8.569 8.032 0.537 RESID 26 (D): N 117.118 117.118 116.267 0.851 RESID 26 (D): HA 4.566 4.566 4.484 0.082 RESID 26 (D): CA 54.021 54.021 56.346 -2.325 RESID 26 (D): CB 40.687 40.687 41.019 -0.332 RESID 26 (D): H 8.133 8.133 8.501 -0.368 RESID 27 (E): N 118.961 118.961 117.663 1.298 RESID 27 (E): HA 4.235 4.235 4.457 -0.222 RESID 27 (E): CA 56.646 56.646 56.413 0.233 RESID 27 (E): CB 30.661 30.661 30.699 -0.038 RESID 27 (E): H 7.854 7.854 7.746 0.108 RESID 28 (L): N 121.737 121.737 121.289 0.448 RESID 28 (L): HA 4.558 4.558 3.985 0.573 RESID 28 (L): CA 54.446 54.446 55.406 -0.960 RESID 28 (L): CB 43.272 43.272 41.301 1.971 RESID 28 (L): H 7.668 7.668 7.347 0.321 RESID 29 (D): N 126.728 126.728 124.889 1.839 RESID 29 (D): HA 4.813 4.813 4.766 0.047 RESID 29 (D): CA 52.808 52.808 52.584 0.224 RESID 29 (D): CB 43.104 43.104 44.441 -1.337 RESID 29 (D): H 8.945 8.945 7.838 1.107 RESID 30 (D): N 120.298 120.298 118.805 1.493 RESID 30 (D): HA 4.244 4.244 4.375 -0.131 RESID 30 (D): CA 57.353 57.353 56.486 0.867 RESID 30 (D): CB 40.143 40.143 41.016 -0.872 RESID 30 (D): H 8.493 8.493 8.579 -0.086 RESID 31 (Q): N 111.146 111.146 117.554 -6.408 RESID 31 (Q): HA 4.580 4.580 4.635 -0.055 RESID 31 (Q): CA 54.449 54.449 54.619 -0.170 RESID 31 (Q): CB 30.030 30.030 29.431 0.599 RESID 31 (Q): H 8.231 8.231 7.864 0.367 RESID 32 (T): N 123.365 123.365 119.616 3.749 RESID 32 (T): HA 3.851 3.851 4.126 -0.275 RESID 32 (T): CA 62.779 62.779 60.997 1.782 RESID 32 (T): CB 69.835 69.835 69.127 0.708 RESID 32 (T): H 7.657 7.657 7.023 0.634 RESID 33 (P): HA 4.827 4.827 4.852 -0.025 RESID 33 (P): CA 61.776 61.776 62.612 -0.836 RESID 33 (P): CB 29.884 29.884 32.120 -2.236 RESID 34 (L): N 126.593 126.593 126.897 -0.304 RESID 34 (L): HA 3.820 3.820 3.953 -0.133 RESID 34 (L): CA 57.775 57.775 57.355 0.420 RESID 34 (L): CB 42.523 42.523 41.698 0.825 RESID 34 (L): H 7.977 7.977 8.137 -0.160 RESID 35 (L): N 117.797 117.797 118.622 -0.825 RESID 35 (L): HA 4.514 4.514 4.357 0.157 RESID 35 (L): CA 56.542 56.542 57.562 -1.020 RESID 35 (L): CB 41.282 41.282 40.727 0.555 RESID 35 (L): H 8.186 8.186 7.968 0.218 RESID 36 (E): N 121.387 121.387 120.129 1.258 RESID 36 (E): HA 4.108 4.108 4.207 -0.099 RESID 36 (E): CA 59.084 59.084 59.142 -0.058 RESID 36 (E): CB 29.515 29.515 29.526 -0.011 RESID 36 (E): H 7.856 7.856 8.336 -0.480 RESID 37 (W): N 115.386 115.386 117.716 -2.330 RESID 37 (W): HA 4.935 4.935 4.825 0.110 RESID 37 (W): CA 56.067 56.067 57.156 -1.089 RESID 37 (W): CB 29.021 29.021 29.246 -0.225 RESID 37 (W): H 8.167 8.167 7.801 0.366 RESID 38 (G): N 106.787 106.787 108.128 -1.341 RESID 38 (G): CA 46.211 46.211 46.063 0.148 RESID 38 (G): H 7.699 7.699 7.607 0.092 RESID 39 (I): N 120.588 120.588 118.343 2.245 RESID 39 (I): HA 3.754 3.754 3.857 -0.103 RESID 39 (I): CA 63.883 63.883 63.440 0.443 RESID 39 (I): CB 38.526 38.526 38.754 -0.228 RESID 39 (I): H 7.681 7.681 8.077 -0.396 RESID 40 (L): N 115.099 115.099 112.287 2.812 RESID 40 (L): HA 4.917 4.917 4.944 -0.027 RESID 40 (L): CA 52.268 52.268 53.541 -1.273 RESID 40 (L): CB 43.163 43.163 44.535 -1.372 RESID 40 (L): H 7.307 7.307 7.286 0.021 RESID 41 (N): N 117.194 117.194 119.783 -2.589 RESID 41 (N): HA 4.586 4.586 4.712 -0.126 RESID 41 (N): CA 51.909 51.909 54.680 -2.771 RESID 41 (N): CB 39.768 39.768 40.565 -0.797 RESID 41 (N): H 8.416 8.416 8.579 -0.163 RESID 42 (S): N 113.273 113.273 115.536 -2.263 RESID 42 (S): HA 4.101 4.101 4.700 -0.599 RESID 42 (S): CA 61.028 61.028 59.390 1.638 RESID 42 (S): CB 65.688 65.688 63.415 2.273 RESID 42 (S): H 9.113 9.113 8.510 0.603 RESID 43 (M): N 118.824 118.824 121.001 -2.177 RESID 43 (M): HA 4.439 4.439 4.230 0.209 RESID 43 (M): CA 57.210 57.210 58.034 -0.824 RESID 43 (M): CB 32.468 32.468 31.604 0.864 RESID 43 (M): H 8.265 8.265 8.669 -0.404 RESID 44 (N): N 117.935 117.935 114.921 3.014 RESID 44 (N): HA 4.676 4.676 4.682 -0.006 RESID 44 (N): CA 53.901 53.901 53.672 0.229 RESID 44 (N): CB 38.401 38.401 37.543 0.858 RESID 44 (N): H 8.305 8.305 8.338 -0.033 RESID 45 (I): N 122.219 122.219 120.698 1.521 RESID 45 (I): HA 3.771 3.771 3.779 -0.008 RESID 45 (I): CA 64.794 64.794 63.711 1.083 RESID 45 (I): CB 37.720 37.720 37.964 -0.243 RESID 45 (I): H 8.413 8.413 7.392 1.021 RESID 46 (V): N 120.187 120.187 119.039 1.148 RESID 46 (V): HA 3.701 3.701 3.643 0.058 RESID 46 (V): CA 66.237 66.237 65.920 0.317 RESID 46 (V): CB 31.282 31.282 30.975 0.307 RESID 46 (V): H 7.375 7.375 7.790 -0.415 RESID 47 (K): N 118.554 118.554 120.190 -1.636 RESID 47 (K): HA 4.010 4.010 4.229 -0.219 RESID 47 (K): CA 59.961 59.961 59.153 0.808 RESID 47 (K): CB 32.080 32.080 31.892 0.188 RESID 47 (K): H 7.202 7.202 7.577 -0.375 RESID 48 (L): N 119.974 119.974 120.261 -0.287 RESID 48 (L): HA 4.258 4.258 4.366 -0.108 RESID 48 (L): CA 57.647 57.647 57.535 0.112 RESID 48 (L): CB 41.635 41.635 41.347 0.288 RESID 48 (L): H 7.819 7.819 7.567 0.252 RESID 49 (M): N 118.141 118.141 118.988 -0.847 RESID 49 (M): HA 3.921 3.921 4.195 -0.274 RESID 49 (M): CA 60.269 60.269 60.137 0.132 RESID 49 (M): CB 33.073 33.073 32.552 0.521 RESID 49 (M): H 8.568 8.568 7.499 1.069 RESID 50 (V): N 122.433 122.433 118.494 3.939 RESID 50 (V): HA 3.498 3.498 3.679 -0.181 RESID 50 (V): CA 67.110 67.110 65.318 1.792 RESID 50 (V): CB 31.566 31.566 32.005 -0.439 RESID 50 (V): H 8.241 8.241 7.905 0.336 RESID 51 (Y): N 121.373 121.373 121.008 0.365 RESID 51 (Y): HA 4.104 4.104 4.000 0.104 RESID 51 (Y): CA 61.850 61.850 62.193 -0.343 RESID 51 (Y): CB 38.107 38.107 38.466 -0.359 RESID 51 (Y): H 7.752 7.752 7.685 0.067 RESID 52 (I): N 118.393 118.393 118.103 0.290 RESID 52 (I): HA 3.290 3.290 3.565 -0.275 RESID 52 (I): CA 65.470 65.470 64.819 0.651 RESID 52 (I): CB 38.549 38.549 37.724 0.825 RESID 52 (I): H 8.402 8.402 8.029 0.373 RESID 53 (R): N 121.409 121.409 120.015 1.394 RESID 53 (R): HA 3.921 3.921 4.019 -0.098 RESID 53 (R): CA 59.481 59.481 60.037 -0.556 RESID 53 (R): CB 30.291 30.291 30.045 0.246 RESID 53 (R): H 7.845 7.845 8.189 -0.344 RESID 54 (D): N 120.002 120.002 117.548 2.454 RESID 54 (D): HA 4.319 4.319 4.435 -0.116 RESID 54 (D): CA 57.041 57.041 56.279 0.762 RESID 54 (D): CB 40.044 40.044 41.067 -1.023 RESID 54 (D): H 8.754 8.754 7.593 1.161 RESID 55 (E): N 117.526 117.526 118.984 -1.458 RESID 55 (E): HA 4.238 4.238 3.912 0.326 RESID 55 (E): CA 56.850 56.850 58.249 -1.399 RESID 55 (E): CB 29.347 29.347 29.490 -0.143 RESID 55 (E): H 8.689 8.689 8.193 0.496 RESID 56 (M): N 113.939 113.939 117.140 -3.201 RESID 56 (M): HA 4.563 4.563 4.560 0.003 RESID 56 (M): CA 55.501 55.501 55.201 0.300 RESID 56 (M): CB 34.083 34.083 34.141 -0.058 RESID 56 (M): H 7.483 7.483 7.630 -0.147 RESID 57 (G): N 107.886 107.886 109.025 -1.139 RESID 57 (G): CA 46.518 46.518 45.715 0.803 RESID 57 (G): H 7.285 7.285 7.972 -0.687 RESID 58 (V): N 116.975 116.975 118.662 -1.687 RESID 58 (V): HA 4.298 4.298 4.377 -0.079 RESID 58 (V): CA 60.349 60.349 60.974 -0.625 RESID 58 (V): CB 34.850 34.850 34.823 0.027 RESID 58 (V): H 6.970 6.970 7.601 -0.631 RESID 59 (S): N 122.225 122.225 123.192 -0.967 RESID 59 (S): HA 4.452 4.452 4.570 -0.118 RESID 59 (S): CA 56.717 56.717 56.766 -0.049 RESID 59 (S): CB 63.079 63.079 63.412 -0.333 RESID 59 (S): H 8.617 8.617 8.350 0.267 RESID 60 (I): N 128.255 128.255 129.869 -1.614 RESID 60 (I): HA 4.014 4.014 4.292 -0.278 RESID 60 (I): CA 58.240 58.240 59.567 -1.327 RESID 60 (I): CB 38.181 38.181 37.241 0.940 RESID 60 (I): H 8.283 8.283 8.486 -0.203 RESID 61 (P): HA 4.497 4.497 4.611 -0.114 RESID 61 (P): CA 62.319 62.319 62.451 -0.132 RESID 61 (P): CB 32.455 32.455 32.647 -0.192 RESID 62 (S): HA 4.050 4.050 4.216 -0.166 RESID 62 (S): CA 61.431 61.431 61.314 0.117 RESID 62 (S): CB 62.568 62.568 62.661 -0.093 RESID 63 (T): N 109.974 109.974 115.309 -5.335 RESID 63 (T): HA 4.080 4.080 4.124 -0.044 RESID 63 (T): CA 62.886 62.886 64.115 -1.229 RESID 63 (T): CB 69.356 69.356 68.677 0.679 RESID 63 (T): H 7.299 7.299 8.105 -0.806 RESID 64 (H): N 121.991 121.991 116.255 5.736 RESID 64 (H): HA 4.485 4.485 4.452 0.033 RESID 64 (H): CA 56.238 56.238 53.821 2.417 RESID 64 (H): CB 29.810 29.810 30.073 -0.263 RESID 64 (H): H 8.133 8.133 7.637 0.496 RESID 65 (I): N 118.210 118.210 122.628 -4.418 RESID 65 (I): HA 4.166 4.166 4.493 -0.327 RESID 65 (I): CA 60.571 60.571 60.806 -0.235 RESID 65 (I): CB 35.627 35.627 35.539 0.088 RESID 65 (I): H 7.200 7.200 7.307 -0.107 RESID 66 (T): N 114.063 114.063 121.688 -7.625 RESID 66 (T): HA 4.587 4.587 4.557 0.030 RESID 66 (T): CA 59.881 59.881 60.536 -0.655 RESID 66 (T): CB 70.649 70.649 72.151 -1.502 RESID 66 (T): H 7.873 7.873 7.913 -0.040 RESID 67 (G): N 109.409 109.409 109.794 -0.385 RESID 67 (G): CA 47.200 47.200 47.103 0.097 RESID 67 (G): H 8.698 8.698 8.759 -0.061 RESID 68 (K): N 118.675 118.675 119.947 -1.272 RESID 68 (K): HA 3.848 3.848 4.172 -0.324 RESID 68 (K): CA 58.537 58.537 58.470 0.067 RESID 68 (K): CB 32.307 32.307 32.078 0.229 RESID 68 (K): H 7.962 7.962 7.973 -0.011 RESID 69 (Y): N 115.372 115.372 116.726 -1.354 RESID 69 (Y): HA 4.212 4.212 4.460 -0.248 RESID 69 (Y): CA 59.126 59.126 57.420 1.706 RESID 69 (Y): CB 38.559 38.559 39.205 -0.646 RESID 69 (Y): H 6.844 6.844 7.611 -0.767 RESID 70 (F): N 112.395 112.395 115.306 -2.911 RESID 70 (F): HA 4.624 4.624 4.728 -0.104 RESID 70 (F): CA 56.990 56.990 57.840 -0.850 RESID 70 (F): CB 40.268 40.268 39.633 0.635 RESID 70 (F): H 7.369 7.369 7.625 -0.256 RESID 71 (K): N 113.617 113.617 120.552 -6.935 RESID 71 (K): HA 3.873 3.873 4.097 -0.224 RESID 71 (K): CA 59.617 59.617 58.994 0.623 RESID 71 (K): CB 33.055 33.055 32.814 0.241 RESID 71 (K): H 6.933 6.933 7.813 -0.880 RESID 72 (D): N 110.487 110.487 111.708 -1.221 RESID 72 (D): HA 4.439 4.439 4.679 -0.240 RESID 72 (D): CA 52.451 52.451 52.864 -0.413 RESID 72 (D): CB 42.251 42.251 42.638 -0.387 RESID 72 (D): H 7.360 7.360 7.373 -0.013 RESID 73 (L): N 120.275 120.275 120.488 -0.213 RESID 73 (L): HA 3.912 3.912 4.073 -0.161 RESID 73 (L): CA 58.090 58.090 57.880 0.210 RESID 73 (L): CB 42.519 42.519 42.257 0.262 RESID 73 (L): H 9.970 9.970 8.317 1.653 RESID 74 (N): N 119.475 119.475 117.142 2.333 RESID 74 (N): HA 4.402 4.402 4.432 -0.030 RESID 74 (N): CA 56.228 56.228 55.862 0.366 RESID 74 (N): CB 37.531 37.531 37.653 -0.122 RESID 74 (N): H 7.879 7.879 8.338 -0.459 RESID 75 (A): N 125.108 125.108 123.582 1.526 RESID 75 (A): HA 4.096 4.096 3.989 0.107 RESID 75 (A): CA 55.365 55.365 54.969 0.396 RESID 75 (A): CB 18.549 18.549 18.681 -0.132 RESID 75 (A): H 8.940 8.940 7.607 1.333 RESID 76 (I): N 119.521 119.521 118.121 1.400 RESID 76 (I): HA 3.605 3.605 3.740 -0.135 RESID 76 (I): CA 65.196 65.196 64.634 0.562 RESID 76 (I): CB 38.953 38.953 37.635 1.318 RESID 76 (I): H 8.373 8.373 8.078 0.295 RESID 77 (S): N 114.069 114.069 116.101 -2.032 RESID 77 (S): HA 3.876 3.876 4.131 -0.255 RESID 77 (S): CA 62.645 62.645 61.561 1.084 RESID 77 (S): CB 62.871 62.871 62.804 0.067 RESID 77 (S): H 8.229 8.229 8.124 0.105 RESID 78 (R): N 121.691 121.691 120.338 1.353 RESID 78 (R): HA 4.127 4.127 4.107 0.020 RESID 78 (R): CA 59.317 59.317 58.150 1.167 RESID 78 (R): CB 29.779 29.779 29.489 0.290 RESID 78 (R): H 8.066 8.066 8.013 0.053 RESID 79 (T): N 119.001 119.001 117.857 1.144 RESID 79 (T): HA 4.522 4.522 3.692 0.830 RESID 79 (T): CA 68.228 68.228 66.589 1.639 RESID 79 (T): CB 67.245 67.245 68.446 -1.201 RESID 79 (T): H 8.358 8.358 7.618 0.740 RESID 80 (V): N 120.664 120.664 120.910 -0.246 RESID 80 (V): HA 3.339 3.339 3.686 -0.347 RESID 80 (V): CA 67.555 67.555 65.658 1.897 RESID 80 (V): CB 31.461 31.461 31.733 -0.272 RESID 80 (V): H 8.242 8.242 8.145 0.097 RESID 81 (E): N 118.095 118.095 119.308 -1.213 RESID 81 (E): HA 3.942 3.942 3.975 -0.033 RESID 81 (E): CA 59.657 59.657 59.594 0.063 RESID 81 (E): CB 29.806 29.806 29.247 0.559 RESID 81 (E): H 8.299 8.299 7.895 0.404 RESID 82 (Q): N 119.961 119.961 118.650 1.311 RESID 82 (Q): HA 4.113 4.113 4.087 0.026 RESID 82 (Q): CA 58.915 58.915 58.652 0.263 RESID 82 (Q): CB 28.118 28.118 28.370 -0.252 RESID 82 (Q): H 8.436 8.436 7.976 0.460 RESID 83 (L): N 119.917 119.917 121.213 -1.296 RESID 83 (L): HA 4.073 4.073 4.059 0.014 RESID 83 (L): CA 57.370 57.370 57.823 -0.453 RESID 83 (L): CB 41.645 41.645 41.877 -0.232 RESID 83 (L): H 8.135 8.135 8.120 0.015 RESID 84 (K): N 121.078 121.078 116.642 4.436 RESID 84 (K): HA 3.950 3.950 4.016 -0.066 RESID 84 (K): CA 59.323 59.323 58.968 0.355 RESID 84 (K): CB 32.272 32.272 32.251 0.021 RESID 84 (K): H 8.375 8.375 7.818 0.557 RESID 85 (A): N 122.166 122.166 120.993 1.173 RESID 85 (A): HA 4.191 4.191 4.318 -0.127 RESID 85 (A): CA 54.383 54.383 54.153 0.230 RESID 85 (A): CB 18.148 18.148 18.960 -0.812 RESID 85 (A): H 7.838 7.838 7.431 0.407 RESID 86 (E): N 117.844 117.844 117.920 -0.076 RESID 86 (E): HA 4.115 4.115 4.198 -0.083 RESID 86 (E): CA 58.507 58.507 57.869 0.638 RESID 86 (E): CB 29.855 29.855 29.850 0.005 RESID 86 (E): H 8.052 8.052 8.122 -0.070 RESID 87 (S): N 114.813 114.813 114.868 -0.055 RESID 87 (S): HA 4.359 4.359 4.372 -0.013 RESID 87 (S): CA 59.758 59.758 59.596 0.162 RESID 87 (S): CB 63.477 63.477 63.675 -0.198 RESID 87 (S): H 7.907 7.907 8.058 -0.151 RESID 88 (A): N 124.300 124.300 123.502 0.798 RESID 88 (A): HA 4.282 4.282 4.252 0.030 RESID 88 (A): CA 53.054 53.054 52.707 0.347 RESID 88 (A): CB 18.741 18.741 19.380 -0.639 RESID 88 (A): H 7.816 7.816 7.606 0.210 RESID 89 (L): N 119.440 119.440 118.189 1.251 RESID 89 (L): HA 4.219 4.219 4.339 -0.120 RESID 89 (L): CA 55.647 55.647 55.176 0.471 RESID 89 (L): CB 42.164 42.164 41.080 1.084 RESID 89 (L): H 7.762 7.762 8.198 -0.436 N HA C CA CB H RESID 3 (G): -0.863 ----- ----- 0.866 ----- 0.154 RESID 4 (E): -0.658 0.142 ----- -0.338 0.563 -0.364 RESID 5 (E): 2.197 0.007 ----- -0.056 0.966 -0.464 RESID 6 (V): 0.070 -0.060 ----- 1.122 0.342 0.504 RESID 7 (K): -0.502 -0.138 ----- 0.584 0.379 0.396 RESID 8 (E): -2.246 0.108 ----- -0.554 -0.325 0.078 RESID 9 (K): 0.834 -0.103 ----- 0.710 0.000 0.666 RESID 10 (I): -1.477 -0.024 ----- 1.914 0.801 0.005 RESID 11 (R): 1.513 -0.249 ----- 0.448 0.577 0.654 RESID 12 (R): -1.552 -0.275 ----- 1.614 -0.133 0.250 RESID 13 (Y): -2.822 -0.124 ----- 0.969 0.621 -0.366 RESID 14 (I): -1.930 -0.177 ----- 1.128 0.912 0.149 RESID 15 (M): -0.353 -0.169 ----- 2.215 2.045 0.716 RESID 16 (E): -3.239 -0.297 ----- -0.184 0.501 0.302 RESID 17 (D): -1.566 0.030 ----- -0.701 1.514 0.099 RESID 18 (L): -3.642 0.446 ----- -0.340 -0.263 -0.298 RESID 19 (I): 4.533 -0.028 ----- 1.868 -1.275 0.054 RESID 20 (G): 3.072 ----- ----- -0.084 ----- 0.305 RESID 21 (P): ----- 0.067 ----- 0.282 -0.004 ----- RESID 22 (S): -2.324 -0.196 ----- 1.154 0.281 0.192 RESID 23 (A): -2.563 -0.353 ----- 1.356 -1.914 -0.162 RESID 24 (K): -4.759 0.070 ----- -0.427 1.597 -0.481 RESID 25 (E): -1.185 0.091 ----- -1.008 0.078 0.537 RESID 26 (D): 0.851 0.082 ----- -2.325 -0.332 -0.368 RESID 27 (E): 1.298 -0.222 ----- 0.233 -0.038 0.108 RESID 28 (L): 0.448 0.573 ----- -0.960 1.971 0.321 RESID 29 (D): 1.839 0.047 ----- 0.224 -1.337 1.107 RESID 30 (D): 1.493 -0.131 ----- 0.867 -0.872 -0.086 RESID 31 (Q): -6.408 -0.055 ----- -0.170 0.599 0.367 RESID 32 (T): 3.749 -0.275 ----- 1.782 0.708 0.634 RESID 33 (P): ----- -0.025 ----- -0.836 -2.236 ----- RESID 34 (L): -0.304 -0.133 ----- 0.420 0.825 -0.160 RESID 35 (L): -0.825 0.157 ----- -1.020 0.555 0.218 RESID 36 (E): 1.258 -0.099 ----- -0.058 -0.011 -0.480 RESID 37 (W): -2.330 0.110 ----- -1.089 -0.225 0.366 RESID 38 (G): -1.341 ----- ----- 0.148 ----- 0.092 RESID 39 (I): 2.245 -0.103 ----- 0.443 -0.228 -0.396 RESID 40 (L): 2.812 -0.027 ----- -1.273 -1.372 0.021 RESID 41 (N): -2.589 -0.126 ----- -2.771 -0.797 -0.163 RESID 42 (S): -2.263 -0.599 ----- 1.638 2.273 0.603 RESID 43 (M): -2.177 0.209 ----- -0.824 0.864 -0.404 RESID 44 (N): 3.014 -0.006 ----- 0.229 0.858 -0.033 RESID 45 (I): 1.521 -0.008 ----- 1.083 -0.243 1.021 RESID 46 (V): 1.148 0.058 ----- 0.317 0.307 -0.415 RESID 47 (K): -1.636 -0.219 ----- 0.808 0.188 -0.375 RESID 48 (L): -0.287 -0.108 ----- 0.112 0.288 0.252 RESID 49 (M): -0.847 -0.274 ----- 0.132 0.521 1.069 RESID 50 (V): 3.939 -0.181 ----- 1.792 -0.439 0.336 RESID 51 (Y): 0.365 0.104 ----- -0.343 -0.359 0.067 RESID 52 (I): 0.290 -0.275 ----- 0.651 0.825 0.373 RESID 53 (R): 1.394 -0.098 ----- -0.556 0.246 -0.344 RESID 54 (D): 2.454 -0.116 ----- 0.762 -1.023 1.161 RESID 55 (E): -1.458 0.326 ----- -1.399 -0.143 0.496 RESID 56 (M): -3.201 0.003 ----- 0.300 -0.058 -0.147 RESID 57 (G): -1.139 ----- ----- 0.803 ----- -0.687 RESID 58 (V): -1.687 -0.079 ----- -0.625 0.027 -0.631 RESID 59 (S): -0.967 -0.118 ----- -0.049 -0.333 0.267 RESID 60 (I): -1.614 -0.278 ----- -1.327 0.940 -0.203 RESID 61 (P): ----- -0.114 ----- -0.132 -0.192 ----- RESID 62 (S): ----- -0.166 ----- 0.117 -0.093 ----- RESID 63 (T): -5.335 -0.044 ----- -1.229 0.679 -0.806 RESID 64 (H): 5.736 0.033 ----- 2.417 -0.263 0.496 RESID 65 (I): -4.418 -0.327 ----- -0.235 0.088 -0.107 RESID 66 (T): -7.625 0.030 ----- -0.655 -1.502 -0.040 RESID 67 (G): -0.385 ----- ----- 0.097 ----- -0.061 RESID 68 (K): -1.272 -0.324 ----- 0.067 0.229 -0.011 RESID 69 (Y): -1.354 -0.248 ----- 1.706 -0.646 -0.767 RESID 70 (F): -2.911 -0.104 ----- -0.850 0.635 -0.256 RESID 71 (K): -6.935 -0.224 ----- 0.623 0.241 -0.880 RESID 72 (D): -1.221 -0.240 ----- -0.413 -0.387 -0.013 RESID 73 (L): -0.213 -0.161 ----- 0.210 0.262 1.653 RESID 74 (N): 2.333 -0.030 ----- 0.366 -0.122 -0.459 RESID 75 (A): 1.526 0.107 ----- 0.396 -0.132 1.333 RESID 76 (I): 1.400 -0.135 ----- 0.562 1.318 0.295 RESID 77 (S): -2.032 -0.255 ----- 1.084 0.067 0.105 RESID 78 (R): 1.353 0.020 ----- 1.167 0.290 0.053 RESID 79 (T): 1.144 0.830 ----- 1.639 -1.201 0.740 RESID 80 (V): -0.246 -0.347 ----- 1.897 -0.272 0.097 RESID 81 (E): -1.213 -0.033 ----- 0.063 0.559 0.404 RESID 82 (Q): 1.311 0.026 ----- 0.263 -0.252 0.460 RESID 83 (L): -1.296 0.014 ----- -0.453 -0.232 0.015 RESID 84 (K): 4.436 -0.066 ----- 0.355 0.021 0.557 RESID 85 (A): 1.173 -0.127 ----- 0.230 -0.812 0.407 RESID 86 (E): -0.076 -0.083 ----- 0.638 0.005 -0.070 RESID 87 (S): -0.055 -0.013 ----- 0.162 -0.198 -0.151 RESID 88 (A): 0.798 0.030 ----- 0.347 -0.639 0.210 RESID 89 (L): 1.251 -0.120 ----- 0.471 1.084 -0.436 DATA CS_STAT_INFO N RMS: 2.530 ppm Count: 83 Average Difference: 0.416 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 93 Average Difference: 0.047 +/- 0.209 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: 0.989 ppm Count: 88 Average Difference: -0.231 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 83 Average Difference: -0.093 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 83 Average Difference: -0.117 +/- 0.490 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.769 -0.066 RESID 2 (D): CA 54.038 54.038 53.576 0.462 RESID 2 (D): CB 41.540 41.540 42.198 -0.658 RESID 3 (G): N 109.391 109.391 109.014 0.377 RESID 3 (G): CA 46.637 46.637 47.114 -0.477 RESID 3 (G): H 8.713 8.713 8.821 -0.108 RESID 4 (E): N 120.625 120.625 120.537 0.088 RESID 4 (E): HA 4.200 4.200 3.995 0.205 RESID 4 (E): CA 58.109 58.109 59.702 -1.593 RESID 4 (E): CB 29.787 29.787 28.715 1.072 RESID 4 (E): H 8.276 8.276 8.749 -0.473 RESID 5 (E): N 121.687 121.687 118.866 2.821 RESID 5 (E): HA 4.174 4.174 4.069 0.105 RESID 5 (E): CA 58.620 58.620 59.760 -1.140 RESID 5 (E): CB 29.819 29.819 29.372 0.447 RESID 5 (E): H 8.253 8.253 8.709 -0.456 RESID 6 (V): N 120.224 120.224 112.616 7.608 RESID 6 (V): HA 3.592 3.592 3.929 -0.337 RESID 6 (V): CA 66.608 66.608 64.999 1.609 RESID 6 (V): CB 32.019 32.019 31.664 0.355 RESID 6 (V): H 8.141 8.141 7.324 0.817 RESID 7 (K): N 118.695 118.695 121.125 -2.430 RESID 7 (K): HA 3.773 3.773 3.957 -0.184 RESID 7 (K): CA 60.822 60.822 60.486 0.336 RESID 7 (K): CB 32.270 32.270 32.390 -0.120 RESID 7 (K): H 8.094 8.094 8.190 -0.096 RESID 8 (E): N 117.160 117.160 117.788 -0.628 RESID 8 (E): HA 4.173 4.173 4.108 0.065 RESID 8 (E): CA 58.823 58.823 59.131 -0.308 RESID 8 (E): CB 29.145 29.145 29.075 0.070 RESID 8 (E): H 7.872 7.872 7.944 -0.072 RESID 9 (K): N 119.680 119.680 119.392 0.288 RESID 9 (K): HA 4.073 4.073 4.221 -0.148 RESID 9 (K): CA 59.881 59.881 58.935 0.946 RESID 9 (K): CB 32.425 32.425 32.402 0.023 RESID 9 (K): H 8.099 8.099 7.337 0.762 RESID 10 (I): N 119.485 119.485 121.136 -1.651 RESID 10 (I): HA 3.707 3.707 3.722 -0.015 RESID 10 (I): CA 65.313 65.313 63.740 1.573 RESID 10 (I): CB 37.492 37.492 36.677 0.815 RESID 10 (I): H 8.206 8.206 8.084 0.122 RESID 11 (R): N 121.174 121.174 119.587 1.587 RESID 11 (R): HA 3.607 3.607 3.920 -0.313 RESID 11 (R): CA 60.538 60.538 60.282 0.256 RESID 11 (R): CB 30.469 30.469 29.933 0.536 RESID 11 (R): H 8.842 8.842 7.731 1.111 RESID 12 (R): N 116.572 116.572 118.305 -1.733 RESID 12 (R): HA 3.939 3.939 4.143 -0.204 RESID 12 (R): CA 59.128 59.128 58.355 0.773 RESID 12 (R): CB 29.488 29.488 29.697 -0.208 RESID 12 (R): H 8.120 8.120 7.991 0.129 RESID 13 (Y): N 120.022 120.022 122.085 -2.063 RESID 13 (Y): HA 4.045 4.045 4.142 -0.097 RESID 13 (Y): CA 61.862 61.862 61.069 0.793 RESID 13 (Y): CB 38.450 38.450 37.967 0.483 RESID 13 (Y): H 7.742 7.742 7.980 -0.238 RESID 14 (I): N 117.773 117.773 119.393 -1.620 RESID 14 (I): HA 3.231 3.231 3.420 -0.189 RESID 14 (I): CA 65.782 65.782 64.506 1.276 RESID 14 (I): CB 37.783 37.783 36.826 0.957 RESID 14 (I): H 8.460 8.460 8.227 0.233 RESID 15 (M): N 116.188 116.188 116.942 -0.754 RESID 15 (M): HA 3.937 3.937 4.127 -0.190 RESID 15 (M): CA 59.310 59.310 56.666 2.644 RESID 15 (M): CB 32.886 32.886 30.897 1.989 RESID 15 (M): H 8.256 8.256 7.561 0.695 RESID 16 (E): N 116.424 116.424 118.539 -2.115 RESID 16 (E): HA 3.978 3.978 4.238 -0.260 RESID 16 (E): CA 58.739 58.739 58.508 0.230 RESID 16 (E): CB 30.097 30.097 29.929 0.168 RESID 16 (E): H 8.618 8.618 8.183 0.435 RESID 17 (D): N 116.993 116.993 118.830 -1.837 RESID 17 (D): HA 4.591 4.591 4.508 0.083 RESID 17 (D): CA 55.448 55.448 55.878 -0.430 RESID 17 (D): CB 42.633 42.633 41.188 1.445 RESID 17 (D): H 8.109 8.109 7.906 0.203 RESID 18 (L): N 115.680 115.680 119.331 -3.651 RESID 18 (L): HA 4.484 4.484 4.048 0.436 RESID 18 (L): CA 56.053 56.053 56.326 -0.273 RESID 18 (L): CB 41.055 41.055 41.385 -0.330 RESID 18 (L): H 7.148 7.148 7.385 -0.237 RESID 19 (I): N 120.752 120.752 114.577 6.175 RESID 19 (I): HA 3.968 3.968 3.948 0.020 RESID 19 (I): CA 63.773 63.773 61.404 2.369 RESID 19 (I): CB 37.956 37.956 39.192 -1.236 RESID 19 (I): H 8.019 8.019 7.930 0.089 RESID 20 (G): N 108.656 108.656 107.135 1.521 RESID 20 (G): CA 44.549 44.549 44.548 0.001 RESID 20 (G): H 8.119 8.119 7.457 0.662 RESID 21 (P): HA 4.379 4.379 4.287 0.092 RESID 21 (P): CA 64.363 64.363 64.487 -0.124 RESID 21 (P): CB 31.995 31.995 31.860 0.135 RESID 22 (S): N 114.216 114.216 116.686 -2.470 RESID 22 (S): HA 4.391 4.391 4.493 -0.102 RESID 22 (S): CA 58.868 58.868 58.289 0.579 RESID 22 (S): CB 63.563 63.563 62.213 1.350 RESID 22 (S): H 8.277 8.277 8.364 -0.087 RESID 23 (A): N 125.173 125.173 126.278 -1.105 RESID 23 (A): HA 4.247 4.247 4.537 -0.290 RESID 23 (A): CA 52.769 52.769 51.483 1.286 RESID 23 (A): CB 19.303 19.303 20.505 -1.202 RESID 23 (A): H 8.041 8.041 7.761 0.280 RESID 24 (K): N 120.879 120.879 125.857 -4.978 RESID 24 (K): HA 4.342 4.342 4.588 -0.246 RESID 24 (K): CA 55.878 55.878 55.570 0.308 RESID 24 (K): CB 33.158 33.158 31.978 1.180 RESID 24 (K): H 8.308 8.308 8.635 -0.327 RESID 25 (E): N 121.217 121.217 123.750 -2.533 RESID 25 (E): HA 4.104 4.104 4.092 0.012 RESID 25 (E): CA 57.857 57.857 58.105 -0.248 RESID 25 (E): CB 29.752 29.752 29.324 0.428 RESID 25 (E): H 8.569 8.569 9.017 -0.448 RESID 26 (D): N 117.118 117.118 119.335 -2.217 RESID 26 (D): HA 4.566 4.566 4.440 0.126 RESID 26 (D): CA 54.021 54.021 56.166 -2.145 RESID 26 (D): CB 40.687 40.687 40.565 0.122 RESID 26 (D): H 8.133 8.133 8.552 -0.419 RESID 27 (E): N 118.961 118.961 118.218 0.743 RESID 27 (E): HA 4.235 4.235 4.336 -0.101 RESID 27 (E): CA 56.646 56.646 56.794 -0.148 RESID 27 (E): CB 30.661 30.661 30.346 0.314 RESID 27 (E): H 7.854 7.854 7.828 0.026 RESID 28 (L): N 121.737 121.737 120.488 1.249 RESID 28 (L): HA 4.558 4.558 3.962 0.596 RESID 28 (L): CA 54.446 54.446 55.695 -1.249 RESID 28 (L): CB 43.272 43.272 42.590 0.682 RESID 28 (L): H 7.668 7.668 7.138 0.530 RESID 29 (D): N 126.728 126.728 121.795 4.933 RESID 29 (D): HA 4.813 4.813 4.634 0.179 RESID 29 (D): CA 52.808 52.808 53.243 -0.435 RESID 29 (D): CB 43.104 43.104 44.053 -0.949 RESID 29 (D): H 8.945 8.945 7.564 1.381 RESID 30 (D): N 120.298 120.298 119.454 0.844 RESID 30 (D): HA 4.244 4.244 4.370 -0.126 RESID 30 (D): CA 57.353 57.353 56.839 0.514 RESID 30 (D): CB 40.143 40.143 41.434 -1.291 RESID 30 (D): H 8.493 8.493 8.622 -0.129 RESID 31 (Q): N 111.146 111.146 114.111 -2.965 RESID 31 (Q): HA 4.580 4.580 4.496 0.084 RESID 31 (Q): CA 54.449 54.449 55.286 -0.837 RESID 31 (Q): CB 30.030 30.030 29.331 0.699 RESID 31 (Q): H 8.231 8.231 7.994 0.237 RESID 32 (T): N 123.365 123.365 117.941 5.424 RESID 32 (T): HA 3.851 3.851 4.253 -0.402 RESID 32 (T): CA 62.779 62.779 61.381 1.398 RESID 32 (T): CB 69.835 69.835 68.734 1.101 RESID 32 (T): H 7.657 7.657 7.744 -0.087 RESID 33 (P): HA 4.827 4.827 4.894 -0.067 RESID 33 (P): CA 61.776 61.776 62.766 -0.990 RESID 33 (P): CB 29.884 29.884 32.175 -2.291 RESID 34 (L): N 126.593 126.593 125.950 0.643 RESID 34 (L): HA 3.820 3.820 4.008 -0.188 RESID 34 (L): CA 57.775 57.775 57.340 0.435 RESID 34 (L): CB 42.523 42.523 41.092 1.431 RESID 34 (L): H 7.977 7.977 8.154 -0.177 RESID 35 (L): N 117.797 117.797 118.678 -0.881 RESID 35 (L): HA 4.514 4.514 4.166 0.348 RESID 35 (L): CA 56.542 56.542 58.342 -1.800 RESID 35 (L): CB 41.282 41.282 41.543 -0.261 RESID 35 (L): H 8.186 8.186 8.115 0.071 RESID 36 (E): N 121.387 121.387 120.210 1.177 RESID 36 (E): HA 4.108 4.108 4.133 -0.025 RESID 36 (E): CA 59.084 59.084 59.043 0.041 RESID 36 (E): CB 29.515 29.515 29.547 -0.032 RESID 36 (E): H 7.856 7.856 8.629 -0.773 RESID 37 (W): N 115.386 115.386 118.501 -3.115 RESID 37 (W): HA 4.935 4.935 4.734 0.201 RESID 37 (W): CA 56.067 56.067 56.871 -0.804 RESID 37 (W): CB 29.021 29.021 28.963 0.058 RESID 37 (W): H 8.167 8.167 7.441 0.726 RESID 38 (G): N 106.787 106.787 107.969 -1.182 RESID 38 (G): CA 46.211 46.211 46.132 0.079 RESID 38 (G): H 7.699 7.699 7.746 -0.047 RESID 39 (I): N 120.588 120.588 118.232 2.356 RESID 39 (I): HA 3.754 3.754 4.010 -0.256 RESID 39 (I): CA 63.883 63.883 62.394 1.489 RESID 39 (I): CB 38.526 38.526 39.050 -0.524 RESID 39 (I): H 7.681 7.681 7.978 -0.297 RESID 40 (L): N 115.099 115.099 119.253 -4.154 RESID 40 (L): HA 4.917 4.917 4.436 0.481 RESID 40 (L): CA 52.268 52.268 53.873 -1.605 RESID 40 (L): CB 43.163 43.163 41.879 1.284 RESID 40 (L): H 7.307 7.307 7.404 -0.097 RESID 41 (N): N 117.194 117.194 122.567 -5.373 RESID 41 (N): HA 4.586 4.586 4.736 -0.150 RESID 41 (N): CA 51.909 51.909 54.863 -2.954 RESID 41 (N): CB 39.768 39.768 40.270 -0.502 RESID 41 (N): H 8.416 8.416 9.314 -0.898 RESID 42 (S): N 113.273 113.273 114.083 -0.810 RESID 42 (S): HA 4.101 4.101 4.661 -0.560 RESID 42 (S): CA 61.028 61.028 59.453 1.575 RESID 42 (S): CB 65.688 65.688 63.746 1.942 RESID 42 (S): H 9.113 9.113 8.217 0.896 RESID 43 (M): N 118.824 118.824 118.789 0.035 RESID 43 (M): HA 4.439 4.439 4.542 -0.103 RESID 43 (M): CA 57.210 57.210 56.056 1.154 RESID 43 (M): CB 32.468 32.468 32.500 -0.032 RESID 43 (M): H 8.265 8.265 8.299 -0.034 RESID 44 (N): N 117.935 117.935 117.423 0.512 RESID 44 (N): HA 4.676 4.676 4.631 0.045 RESID 44 (N): CA 53.901 53.901 54.602 -0.701 RESID 44 (N): CB 38.401 38.401 38.019 0.382 RESID 44 (N): H 8.305 8.305 8.423 -0.118 RESID 45 (I): N 122.219 122.219 121.165 1.054 RESID 45 (I): HA 3.771 3.771 3.845 -0.074 RESID 45 (I): CA 64.794 64.794 63.400 1.394 RESID 45 (I): CB 37.720 37.720 37.554 0.166 RESID 45 (I): H 8.413 8.413 7.940 0.473 RESID 46 (V): N 120.187 120.187 117.812 2.375 RESID 46 (V): HA 3.701 3.701 3.699 0.002 RESID 46 (V): CA 66.237 66.237 65.101 1.136 RESID 46 (V): CB 31.282 31.282 31.332 -0.050 RESID 46 (V): H 7.375 7.375 8.065 -0.690 RESID 47 (K): N 118.554 118.554 119.574 -1.020 RESID 47 (K): HA 4.010 4.010 4.186 -0.176 RESID 47 (K): CA 59.961 59.961 58.865 1.096 RESID 47 (K): CB 32.080 32.080 31.804 0.276 RESID 47 (K): H 7.202 7.202 7.524 -0.322 RESID 48 (L): N 119.974 119.974 120.070 -0.096 RESID 48 (L): HA 4.258 4.258 4.276 -0.018 RESID 48 (L): CA 57.647 57.647 57.578 0.069 RESID 48 (L): CB 41.635 41.635 41.325 0.310 RESID 48 (L): H 7.819 7.819 7.535 0.284 RESID 49 (M): N 118.141 118.141 118.585 -0.444 RESID 49 (M): HA 3.921 3.921 4.100 -0.179 RESID 49 (M): CA 60.269 60.269 59.997 0.272 RESID 49 (M): CB 33.073 33.073 32.392 0.681 RESID 49 (M): H 8.568 8.568 7.638 0.930 RESID 50 (V): N 122.433 122.433 117.757 4.676 RESID 50 (V): HA 3.498 3.498 3.704 -0.206 RESID 50 (V): CA 67.110 67.110 65.213 1.897 RESID 50 (V): CB 31.566 31.566 31.773 -0.207 RESID 50 (V): H 8.241 8.241 7.538 0.703 RESID 51 (Y): N 121.373 121.373 121.391 -0.018 RESID 51 (Y): HA 4.104 4.104 4.056 0.048 RESID 51 (Y): CA 61.850 61.850 62.049 -0.199 RESID 51 (Y): CB 38.107 38.107 38.662 -0.555 RESID 51 (Y): H 7.752 7.752 7.567 0.185 RESID 52 (I): N 118.393 118.393 118.415 -0.022 RESID 52 (I): HA 3.290 3.290 3.706 -0.416 RESID 52 (I): CA 65.470 65.470 64.899 0.571 RESID 52 (I): CB 38.549 38.549 37.689 0.860 RESID 52 (I): H 8.402 8.402 8.335 0.067 RESID 53 (R): N 121.409 121.409 119.592 1.817 RESID 53 (R): HA 3.921 3.921 4.020 -0.099 RESID 53 (R): CA 59.481 59.481 59.660 -0.179 RESID 53 (R): CB 30.291 30.291 30.071 0.220 RESID 53 (R): H 7.845 7.845 8.050 -0.205 RESID 54 (D): N 120.002 120.002 118.399 1.603 RESID 54 (D): HA 4.319 4.319 4.514 -0.195 RESID 54 (D): CA 57.041 57.041 56.302 0.739 RESID 54 (D): CB 40.044 40.044 41.008 -0.964 RESID 54 (D): H 8.754 8.754 7.615 1.139 RESID 55 (E): N 117.526 117.526 119.467 -1.941 RESID 55 (E): HA 4.238 4.238 4.013 0.225 RESID 55 (E): CA 56.850 56.850 58.496 -1.646 RESID 55 (E): CB 29.347 29.347 29.504 -0.157 RESID 55 (E): H 8.689 8.689 8.170 0.519 RESID 56 (M): N 113.939 113.939 115.848 -1.909 RESID 56 (M): HA 4.563 4.563 4.544 0.019 RESID 56 (M): CA 55.501 55.501 54.007 1.494 RESID 56 (M): CB 34.083 34.083 33.430 0.653 RESID 56 (M): H 7.483 7.483 7.762 -0.279 RESID 57 (G): N 107.886 107.886 106.002 1.884 RESID 57 (G): CA 46.518 46.518 45.152 1.366 RESID 57 (G): H 7.285 7.285 7.866 -0.581 RESID 58 (V): N 116.975 116.975 119.125 -2.150 RESID 58 (V): HA 4.298 4.298 4.423 -0.125 RESID 58 (V): CA 60.349 60.349 59.693 0.656 RESID 58 (V): CB 34.850 34.850 34.275 0.575 RESID 58 (V): H 6.970 6.970 7.627 -0.657 RESID 59 (S): N 122.225 122.225 122.104 0.121 RESID 59 (S): HA 4.452 4.452 4.643 -0.191 RESID 59 (S): CA 56.717 56.717 57.254 -0.537 RESID 59 (S): CB 63.079 63.079 64.178 -1.099 RESID 59 (S): H 8.617 8.617 8.235 0.382 RESID 60 (I): N 128.255 128.255 124.485 3.770 RESID 60 (I): HA 4.014 4.014 4.179 -0.165 RESID 60 (I): CA 58.240 58.240 58.621 -0.381 RESID 60 (I): CB 38.181 38.181 37.229 0.952 RESID 60 (I): H 8.283 8.283 8.518 -0.235 RESID 61 (P): HA 4.497 4.497 4.752 -0.255 RESID 61 (P): CA 62.319 62.319 62.231 0.088 RESID 61 (P): CB 32.455 32.455 32.678 -0.223 RESID 62 (S): HA 4.050 4.050 4.267 -0.217 RESID 62 (S): CA 61.431 61.431 61.146 0.285 RESID 62 (S): CB 62.568 62.568 62.564 0.004 RESID 63 (T): N 109.974 109.974 116.367 -6.393 RESID 63 (T): HA 4.080 4.080 4.278 -0.198 RESID 63 (T): CA 62.886 62.886 63.889 -1.003 RESID 63 (T): CB 69.356 69.356 68.669 0.687 RESID 63 (T): H 7.299 7.299 8.279 -0.980 RESID 64 (H): N 121.991 121.991 117.310 4.681 RESID 64 (H): HA 4.485 4.485 4.839 -0.354 RESID 64 (H): CA 56.238 56.238 56.327 -0.089 RESID 64 (H): CB 29.810 29.810 30.242 -0.433 RESID 64 (H): H 8.133 8.133 7.811 0.322 RESID 65 (I): N 118.210 118.210 122.064 -3.854 RESID 65 (I): HA 4.166 4.166 4.312 -0.146 RESID 65 (I): CA 60.571 60.571 60.658 -0.087 RESID 65 (I): CB 35.627 35.627 35.364 0.263 RESID 65 (I): H 7.200 7.200 7.404 -0.204 RESID 66 (T): N 114.063 114.063 121.863 -7.800 RESID 66 (T): HA 4.587 4.587 4.555 0.032 RESID 66 (T): CA 59.881 59.881 60.620 -0.739 RESID 66 (T): CB 70.649 70.649 72.239 -1.590 RESID 66 (T): H 7.873 7.873 8.085 -0.212 RESID 67 (G): N 109.409 109.409 111.061 -1.652 RESID 67 (G): CA 47.200 47.200 46.946 0.254 RESID 67 (G): H 8.698 8.698 8.751 -0.053 RESID 68 (K): N 118.675 118.675 121.147 -2.472 RESID 68 (K): HA 3.848 3.848 4.034 -0.186 RESID 68 (K): CA 58.537 58.537 59.093 -0.556 RESID 68 (K): CB 32.307 32.307 32.358 -0.051 RESID 68 (K): H 7.962 7.962 7.389 0.573 RESID 69 (Y): N 115.372 115.372 116.364 -0.992 RESID 69 (Y): HA 4.212 4.212 4.500 -0.288 RESID 69 (Y): CA 59.126 59.126 57.787 1.339 RESID 69 (Y): CB 38.559 38.559 38.574 -0.015 RESID 69 (Y): H 6.844 6.844 7.545 -0.701 RESID 70 (F): N 112.395 112.395 113.916 -1.521 RESID 70 (F): HA 4.624 4.624 4.770 -0.146 RESID 70 (F): CA 56.990 56.990 58.067 -1.077 RESID 70 (F): CB 40.268 40.268 39.530 0.738 RESID 70 (F): H 7.369 7.369 7.792 -0.423 RESID 71 (K): N 113.617 113.617 120.318 -6.701 RESID 71 (K): HA 3.873 3.873 4.129 -0.256 RESID 71 (K): CA 59.617 59.617 59.277 0.340 RESID 71 (K): CB 33.055 33.055 33.016 0.039 RESID 71 (K): H 6.933 6.933 7.465 -0.532 RESID 72 (D): N 110.487 110.487 113.378 -2.891 RESID 72 (D): HA 4.439 4.439 4.869 -0.430 RESID 72 (D): CA 52.451 52.451 52.770 -0.319 RESID 72 (D): CB 42.251 42.251 44.293 -2.042 RESID 72 (D): H 7.360 7.360 7.583 -0.223 RESID 73 (L): N 120.275 120.275 121.938 -1.663 RESID 73 (L): HA 3.912 3.912 3.985 -0.073 RESID 73 (L): CA 58.090 58.090 58.760 -0.670 RESID 73 (L): CB 42.519 42.519 42.249 0.270 RESID 73 (L): H 9.970 9.970 8.440 1.530 RESID 74 (N): N 119.475 119.475 117.273 2.202 RESID 74 (N): HA 4.402 4.402 4.382 0.020 RESID 74 (N): CA 56.228 56.228 56.191 0.037 RESID 74 (N): CB 37.531 37.531 37.359 0.172 RESID 74 (N): H 7.879 7.879 7.710 0.169 RESID 75 (A): N 125.108 125.108 122.818 2.290 RESID 75 (A): HA 4.096 4.096 4.107 -0.011 RESID 75 (A): CA 55.365 55.365 54.613 0.752 RESID 75 (A): CB 18.549 18.549 18.475 0.074 RESID 75 (A): H 8.940 8.940 7.951 0.989 RESID 76 (I): N 119.521 119.521 118.929 0.592 RESID 76 (I): HA 3.605 3.605 3.739 -0.134 RESID 76 (I): CA 65.196 65.196 64.918 0.278 RESID 76 (I): CB 38.953 38.953 37.749 1.204 RESID 76 (I): H 8.373 8.373 7.860 0.513 RESID 77 (S): N 114.069 114.069 115.082 -1.013 RESID 77 (S): HA 3.876 3.876 4.186 -0.310 RESID 77 (S): CA 62.645 62.645 61.494 1.151 RESID 77 (S): CB 62.871 62.871 62.950 -0.079 RESID 77 (S): H 8.229 8.229 8.231 -0.002 RESID 78 (R): N 121.691 121.691 118.668 3.023 RESID 78 (R): HA 4.127 4.127 4.589 -0.462 RESID 78 (R): CA 59.317 59.317 57.203 2.114 RESID 78 (R): CB 29.779 29.779 29.857 -0.078 RESID 78 (R): H 8.066 8.066 7.857 0.209 RESID 79 (T): N 119.001 119.001 116.434 2.567 RESID 79 (T): HA 4.522 4.522 4.103 0.419 RESID 79 (T): CA 68.228 68.228 66.042 2.186 RESID 79 (T): CB 67.245 67.245 68.873 -1.628 RESID 79 (T): H 8.358 8.358 7.559 0.799 RESID 80 (V): N 120.664 120.664 121.338 -0.674 RESID 80 (V): HA 3.339 3.339 3.743 -0.404 RESID 80 (V): CA 67.555 67.555 64.964 2.591 RESID 80 (V): CB 31.461 31.461 31.545 -0.084 RESID 80 (V): H 8.242 8.242 8.238 0.004 RESID 81 (E): N 118.095 118.095 119.149 -1.054 RESID 81 (E): HA 3.942 3.942 3.949 -0.007 RESID 81 (E): CA 59.657 59.657 59.160 0.497 RESID 81 (E): CB 29.806 29.806 28.773 1.033 RESID 81 (E): H 8.299 8.299 7.704 0.595 RESID 82 (Q): N 119.961 119.961 119.019 0.942 RESID 82 (Q): HA 4.113 4.113 4.072 0.041 RESID 82 (Q): CA 58.915 58.915 58.178 0.737 RESID 82 (Q): CB 28.118 28.118 28.148 -0.030 RESID 82 (Q): H 8.436 8.436 7.778 0.658 RESID 83 (L): N 119.917 119.917 119.458 0.459 RESID 83 (L): HA 4.073 4.073 4.228 -0.155 RESID 83 (L): CA 57.370 57.370 57.339 0.031 RESID 83 (L): CB 41.645 41.645 41.479 0.166 RESID 83 (L): H 8.135 8.135 7.816 0.319 RESID 84 (K): N 121.078 121.078 117.470 3.608 RESID 84 (K): HA 3.950 3.950 4.041 -0.091 RESID 84 (K): CA 59.323 59.323 58.850 0.473 RESID 84 (K): CB 32.272 32.272 32.096 0.176 RESID 84 (K): H 8.375 8.375 7.788 0.587 RESID 85 (A): N 122.166 122.166 122.751 -0.585 RESID 85 (A): HA 4.191 4.191 4.225 -0.034 RESID 85 (A): CA 54.383 54.383 54.499 -0.117 RESID 85 (A): CB 18.148 18.148 18.255 -0.107 RESID 85 (A): H 7.838 7.838 7.861 -0.023 RESID 86 (E): N 117.844 117.844 117.726 0.118 RESID 86 (E): HA 4.115 4.115 4.076 0.039 RESID 86 (E): CA 58.507 58.507 58.595 -0.088 RESID 86 (E): CB 29.855 29.855 29.955 -0.100 RESID 86 (E): H 8.052 8.052 8.116 -0.064 RESID 87 (S): N 114.813 114.813 114.475 0.338 RESID 87 (S): HA 4.359 4.359 4.269 0.090 RESID 87 (S): CA 59.758 59.758 58.825 0.933 RESID 87 (S): CB 63.477 63.477 63.418 0.059 RESID 87 (S): H 7.907 7.907 7.699 0.208 RESID 88 (A): N 124.300 124.300 125.186 -0.886 RESID 88 (A): HA 4.282 4.282 4.214 0.068 RESID 88 (A): CA 53.054 53.054 52.264 0.790 RESID 88 (A): CB 18.741 18.741 17.952 0.789 RESID 88 (A): H 7.816 7.816 7.377 0.439 RESID 89 (L): N 119.440 119.440 118.612 0.828 RESID 89 (L): HA 4.219 4.219 4.135 0.084 RESID 89 (L): CA 55.647 55.647 56.312 -0.665 RESID 89 (L): CB 42.164 42.164 41.839 0.325 RESID 89 (L): H 7.762 7.762 7.815 -0.053 N HA C CA CB H RESID 3 (G): 0.377 ----- ----- -0.477 ----- -0.108 RESID 4 (E): 0.088 0.205 ----- -1.593 1.072 -0.473 RESID 5 (E): 2.821 0.105 ----- -1.140 0.447 -0.456 RESID 6 (V): 7.608 -0.337 ----- 1.609 0.355 0.817 RESID 7 (K): -2.430 -0.184 ----- 0.336 -0.120 -0.096 RESID 8 (E): -0.628 0.065 ----- -0.308 0.070 -0.072 RESID 9 (K): 0.288 -0.148 ----- 0.946 0.023 0.762 RESID 10 (I): -1.651 -0.015 ----- 1.573 0.815 0.122 RESID 11 (R): 1.587 -0.313 ----- 0.256 0.536 1.111 RESID 12 (R): -1.733 -0.204 ----- 0.773 -0.208 0.129 RESID 13 (Y): -2.063 -0.097 ----- 0.793 0.483 -0.238 RESID 14 (I): -1.620 -0.189 ----- 1.276 0.957 0.233 RESID 15 (M): -0.754 -0.190 ----- 2.644 1.989 0.695 RESID 16 (E): -2.115 -0.260 ----- 0.230 0.168 0.435 RESID 17 (D): -1.837 0.083 ----- -0.430 1.445 0.203 RESID 18 (L): -3.651 0.436 ----- -0.273 -0.330 -0.237 RESID 19 (I): 6.175 0.020 ----- 2.369 -1.236 0.089 RESID 20 (G): 1.521 ----- ----- 0.001 ----- 0.662 RESID 21 (P): ----- 0.092 ----- -0.124 0.135 ----- RESID 22 (S): -2.470 -0.102 ----- 0.579 1.350 -0.087 RESID 23 (A): -1.105 -0.290 ----- 1.286 -1.202 0.280 RESID 24 (K): -4.978 -0.246 ----- 0.308 1.180 -0.327 RESID 25 (E): -2.533 0.012 ----- -0.248 0.428 -0.448 RESID 26 (D): -2.217 0.126 ----- -2.145 0.122 -0.419 RESID 27 (E): 0.743 -0.101 ----- -0.148 0.314 0.026 RESID 28 (L): 1.249 0.596 ----- -1.249 0.682 0.530 RESID 29 (D): 4.933 0.179 ----- -0.435 -0.949 1.381 RESID 30 (D): 0.844 -0.126 ----- 0.514 -1.291 -0.129 RESID 31 (Q): -2.965 0.084 ----- -0.837 0.699 0.237 RESID 32 (T): 5.424 -0.402 ----- 1.398 1.101 -0.087 RESID 33 (P): ----- -0.067 ----- -0.990 -2.291 ----- RESID 34 (L): 0.643 -0.188 ----- 0.435 1.431 -0.177 RESID 35 (L): -0.881 0.348 ----- -1.800 -0.261 0.071 RESID 36 (E): 1.177 -0.025 ----- 0.041 -0.032 -0.773 RESID 37 (W): -3.115 0.201 ----- -0.804 0.058 0.726 RESID 38 (G): -1.182 ----- ----- 0.079 ----- -0.047 RESID 39 (I): 2.356 -0.256 ----- 1.489 -0.524 -0.297 RESID 40 (L): -4.154 0.481 ----- -1.605 1.284 -0.097 RESID 41 (N): -5.373 -0.150 ----- -2.954 -0.502 -0.898 RESID 42 (S): -0.810 -0.560 ----- 1.575 1.942 0.896 RESID 43 (M): 0.035 -0.103 ----- 1.154 -0.032 -0.034 RESID 44 (N): 0.512 0.045 ----- -0.701 0.382 -0.118 RESID 45 (I): 1.054 -0.074 ----- 1.394 0.166 0.473 RESID 46 (V): 2.375 0.002 ----- 1.136 -0.050 -0.690 RESID 47 (K): -1.020 -0.176 ----- 1.096 0.276 -0.322 RESID 48 (L): -0.096 -0.018 ----- 0.069 0.310 0.284 RESID 49 (M): -0.444 -0.179 ----- 0.272 0.681 0.930 RESID 50 (V): 4.676 -0.206 ----- 1.897 -0.207 0.703 RESID 51 (Y): -0.018 0.048 ----- -0.199 -0.555 0.185 RESID 52 (I): -0.022 -0.416 ----- 0.571 0.860 0.067 RESID 53 (R): 1.817 -0.099 ----- -0.179 0.220 -0.205 RESID 54 (D): 1.603 -0.195 ----- 0.739 -0.964 1.139 RESID 55 (E): -1.941 0.225 ----- -1.646 -0.157 0.519 RESID 56 (M): -1.909 0.019 ----- 1.494 0.653 -0.279 RESID 57 (G): 1.884 ----- ----- 1.366 ----- -0.581 RESID 58 (V): -2.150 -0.125 ----- 0.656 0.575 -0.657 RESID 59 (S): 0.121 -0.191 ----- -0.537 -1.099 0.382 RESID 60 (I): 3.770 -0.165 ----- -0.381 0.952 -0.235 RESID 61 (P): ----- -0.255 ----- 0.088 -0.223 ----- RESID 62 (S): ----- -0.217 ----- 0.285 0.004 ----- RESID 63 (T): -6.393 -0.198 ----- -1.003 0.687 -0.980 RESID 64 (H): 4.681 -0.354 ----- -0.089 -0.433 0.322 RESID 65 (I): -3.854 -0.146 ----- -0.087 0.263 -0.204 RESID 66 (T): -7.800 0.032 ----- -0.739 -1.590 -0.212 RESID 67 (G): -1.652 ----- ----- 0.254 ----- -0.053 RESID 68 (K): -2.472 -0.186 ----- -0.556 -0.051 0.573 RESID 69 (Y): -0.992 -0.288 ----- 1.339 -0.015 -0.701 RESID 70 (F): -1.521 -0.146 ----- -1.077 0.738 -0.423 RESID 71 (K): -6.701 -0.256 ----- 0.340 0.039 -0.532 RESID 72 (D): -2.891 -0.430 ----- -0.319 -2.042 -0.223 RESID 73 (L): -1.663 -0.073 ----- -0.670 0.270 1.530 RESID 74 (N): 2.202 0.020 ----- 0.037 0.172 0.169 RESID 75 (A): 2.290 -0.011 ----- 0.752 0.074 0.989 RESID 76 (I): 0.592 -0.134 ----- 0.278 1.204 0.513 RESID 77 (S): -1.013 -0.310 ----- 1.151 -0.079 -0.002 RESID 78 (R): 3.023 -0.462 ----- 2.114 -0.078 0.209 RESID 79 (T): 2.567 0.419 ----- 2.186 -1.628 0.799 RESID 80 (V): -0.674 -0.404 ----- 2.591 -0.084 0.004 RESID 81 (E): -1.054 -0.007 ----- 0.497 1.033 0.595 RESID 82 (Q): 0.942 0.041 ----- 0.737 -0.030 0.658 RESID 83 (L): 0.459 -0.155 ----- 0.031 0.166 0.319 RESID 84 (K): 3.608 -0.091 ----- 0.473 0.176 0.587 RESID 85 (A): -0.585 -0.034 ----- -0.117 -0.107 -0.023 RESID 86 (E): 0.118 0.039 ----- -0.088 -0.100 -0.064 RESID 87 (S): 0.338 0.090 ----- 0.933 0.059 0.208 RESID 88 (A): -0.886 0.068 ----- 0.790 0.789 0.439 RESID 89 (L): 0.828 0.084 ----- -0.665 0.325 -0.053 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 83 Average Difference: 0.249 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 93 Average Difference: 0.051 +/- 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: 1.087 ppm Count: 88 Average Difference: -0.240 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 83 Average Difference: -0.133 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: -0.120 +/- 0.518 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.725 -0.022 RESID 2 (D): CA 54.038 54.038 53.718 0.320 RESID 2 (D): CB 41.540 41.540 42.955 -1.415 RESID 3 (G): N 109.391 109.391 111.847 -2.456 RESID 3 (G): CA 46.637 46.637 47.036 -0.399 RESID 3 (G): H 8.713 8.713 8.743 -0.030 RESID 4 (E): N 120.625 120.625 121.355 -0.730 RESID 4 (E): HA 4.200 4.200 4.076 0.124 RESID 4 (E): CA 58.109 58.109 58.675 -0.566 RESID 4 (E): CB 29.787 29.787 29.489 0.298 RESID 4 (E): H 8.276 8.276 7.980 0.296 RESID 5 (E): N 121.687 121.687 120.852 0.835 RESID 5 (E): HA 4.174 4.174 4.057 0.117 RESID 5 (E): CA 58.620 58.620 59.370 -0.750 RESID 5 (E): CB 29.819 29.819 29.417 0.402 RESID 5 (E): H 8.253 8.253 8.197 0.056 RESID 6 (V): N 120.224 120.224 116.504 3.720 RESID 6 (V): HA 3.592 3.592 3.872 -0.280 RESID 6 (V): CA 66.608 66.608 66.036 0.572 RESID 6 (V): CB 32.019 32.019 31.041 0.978 RESID 6 (V): H 8.141 8.141 7.519 0.622 RESID 7 (K): N 118.695 118.695 120.948 -2.253 RESID 7 (K): HA 3.773 3.773 3.908 -0.135 RESID 7 (K): CA 60.822 60.822 60.561 0.261 RESID 7 (K): CB 32.270 32.270 32.281 -0.011 RESID 7 (K): H 8.094 8.094 7.878 0.216 RESID 8 (E): N 117.160 117.160 118.361 -1.201 RESID 8 (E): HA 4.173 4.173 4.078 0.095 RESID 8 (E): CA 58.823 58.823 59.225 -0.402 RESID 8 (E): CB 29.145 29.145 29.104 0.041 RESID 8 (E): H 7.872 7.872 8.048 -0.176 RESID 9 (K): N 119.680 119.680 119.916 -0.236 RESID 9 (K): HA 4.073 4.073 4.206 -0.133 RESID 9 (K): CA 59.881 59.881 59.127 0.754 RESID 9 (K): CB 32.425 32.425 32.407 0.018 RESID 9 (K): H 8.099 8.099 7.452 0.647 RESID 10 (I): N 119.485 119.485 120.666 -1.181 RESID 10 (I): HA 3.707 3.707 3.817 -0.110 RESID 10 (I): CA 65.313 65.313 63.812 1.502 RESID 10 (I): CB 37.492 37.492 36.819 0.673 RESID 10 (I): H 8.206 8.206 7.997 0.209 RESID 11 (R): N 121.174 121.174 119.091 2.083 RESID 11 (R): HA 3.607 3.607 4.055 -0.448 RESID 11 (R): CA 60.538 60.538 58.383 2.155 RESID 11 (R): CB 30.469 30.469 29.527 0.942 RESID 11 (R): H 8.842 8.842 7.789 1.053 RESID 12 (R): N 116.572 116.572 120.034 -3.462 RESID 12 (R): HA 3.939 3.939 4.140 -0.201 RESID 12 (R): CA 59.128 59.128 58.640 0.488 RESID 12 (R): CB 29.488 29.488 29.564 -0.076 RESID 12 (R): H 8.120 8.120 8.388 -0.268 RESID 13 (Y): N 120.022 120.022 121.284 -1.262 RESID 13 (Y): HA 4.045 4.045 4.075 -0.030 RESID 13 (Y): CA 61.862 61.862 60.939 0.923 RESID 13 (Y): CB 38.450 38.450 37.582 0.868 RESID 13 (Y): H 7.742 7.742 8.076 -0.334 RESID 14 (I): N 117.773 117.773 119.400 -1.627 RESID 14 (I): HA 3.231 3.231 3.419 -0.188 RESID 14 (I): CA 65.782 65.782 64.386 1.396 RESID 14 (I): CB 37.783 37.783 36.943 0.840 RESID 14 (I): H 8.460 8.460 7.478 0.982 RESID 15 (M): N 116.188 116.188 117.186 -0.998 RESID 15 (M): HA 3.937 3.937 4.133 -0.196 RESID 15 (M): CA 59.310 59.310 57.392 1.918 RESID 15 (M): CB 32.886 32.886 30.969 1.917 RESID 15 (M): H 8.256 8.256 7.752 0.504 RESID 16 (E): N 116.424 116.424 118.949 -2.525 RESID 16 (E): HA 3.978 3.978 4.192 -0.214 RESID 16 (E): CA 58.739 58.739 58.494 0.245 RESID 16 (E): CB 30.097 30.097 29.393 0.704 RESID 16 (E): H 8.618 8.618 8.506 0.112 RESID 17 (D): N 116.993 116.993 118.896 -1.903 RESID 17 (D): HA 4.591 4.591 4.466 0.125 RESID 17 (D): CA 55.448 55.448 56.285 -0.837 RESID 17 (D): CB 42.633 42.633 41.017 1.616 RESID 17 (D): H 8.109 8.109 7.868 0.241 RESID 18 (L): N 115.680 115.680 119.629 -3.949 RESID 18 (L): HA 4.484 4.484 4.019 0.465 RESID 18 (L): CA 56.053 56.053 56.726 -0.673 RESID 18 (L): CB 41.055 41.055 41.434 -0.379 RESID 18 (L): H 7.148 7.148 7.291 -0.143 RESID 19 (I): N 120.752 120.752 116.073 4.679 RESID 19 (I): HA 3.968 3.968 4.096 -0.128 RESID 19 (I): CA 63.773 63.773 61.444 2.329 RESID 19 (I): CB 37.956 37.956 39.561 -1.605 RESID 19 (I): H 8.019 8.019 7.982 0.037 RESID 20 (G): N 108.656 108.656 106.696 1.960 RESID 20 (G): CA 44.549 44.549 44.503 0.046 RESID 20 (G): H 8.119 8.119 7.687 0.432 RESID 21 (P): HA 4.379 4.379 4.386 -0.007 RESID 21 (P): CA 64.363 64.363 63.901 0.462 RESID 21 (P): CB 31.995 31.995 31.965 0.030 RESID 22 (S): N 114.216 114.216 116.890 -2.674 RESID 22 (S): HA 4.391 4.391 4.566 -0.174 RESID 22 (S): CA 58.868 58.868 56.806 2.062 RESID 22 (S): CB 63.563 63.563 61.936 1.627 RESID 22 (S): H 8.277 8.277 8.310 -0.033 RESID 23 (A): N 125.173 125.173 124.018 1.155 RESID 23 (A): HA 4.247 4.247 4.196 0.051 RESID 23 (A): CA 52.769 52.769 52.767 0.003 RESID 23 (A): CB 19.303 19.303 19.574 -0.271 RESID 23 (A): H 8.041 8.041 7.278 0.763 RESID 24 (K): N 120.879 120.879 121.222 -0.343 RESID 24 (K): HA 4.342 4.342 4.618 -0.276 RESID 24 (K): CA 55.878 55.878 54.897 0.981 RESID 24 (K): CB 33.158 33.158 30.611 2.547 RESID 24 (K): H 8.308 8.308 8.555 -0.247 RESID 25 (E): N 121.217 121.217 122.871 -1.654 RESID 25 (E): HA 4.104 4.104 4.130 -0.026 RESID 25 (E): CA 57.857 57.857 59.430 -1.573 RESID 25 (E): CB 29.752 29.752 29.450 0.302 RESID 25 (E): H 8.569 8.569 8.775 -0.206 RESID 26 (D): N 117.118 117.118 118.967 -1.849 RESID 26 (D): HA 4.566 4.566 4.459 0.107 RESID 26 (D): CA 54.021 54.021 56.241 -2.220 RESID 26 (D): CB 40.687 40.687 40.535 0.152 RESID 26 (D): H 8.133 8.133 8.769 -0.636 RESID 27 (E): N 118.961 118.961 114.646 4.315 RESID 27 (E): HA 4.235 4.235 4.529 -0.294 RESID 27 (E): CA 56.646 56.646 55.578 1.068 RESID 27 (E): CB 30.661 30.661 31.057 -0.396 RESID 27 (E): H 7.854 7.854 7.826 0.028 RESID 28 (L): N 121.737 121.737 122.696 -0.959 RESID 28 (L): HA 4.558 4.558 4.133 0.425 RESID 28 (L): CA 54.446 54.446 55.879 -1.433 RESID 28 (L): CB 43.272 43.272 42.360 0.912 RESID 28 (L): H 7.668 7.668 7.220 0.448 RESID 29 (D): N 126.728 126.728 123.735 2.993 RESID 29 (D): HA 4.813 4.813 4.788 0.025 RESID 29 (D): CA 52.808 52.808 53.242 -0.434 RESID 29 (D): CB 43.104 43.104 43.792 -0.688 RESID 29 (D): H 8.945 8.945 7.976 0.969 RESID 30 (D): N 120.298 120.298 119.594 0.704 RESID 30 (D): HA 4.244 4.244 4.339 -0.095 RESID 30 (D): CA 57.353 57.353 56.963 0.390 RESID 30 (D): CB 40.143 40.143 40.974 -0.831 RESID 30 (D): H 8.493 8.493 8.605 -0.112 RESID 31 (Q): N 111.146 111.146 116.831 -5.685 RESID 31 (Q): HA 4.580 4.580 4.392 0.188 RESID 31 (Q): CA 54.449 54.449 56.063 -1.614 RESID 31 (Q): CB 30.030 30.030 29.394 0.636 RESID 31 (Q): H 8.231 8.231 7.856 0.375 RESID 32 (T): N 123.365 123.365 117.410 5.955 RESID 32 (T): HA 3.851 3.851 4.048 -0.197 RESID 32 (T): CA 62.779 62.779 60.788 1.991 RESID 32 (T): CB 69.835 69.835 69.049 0.786 RESID 32 (T): H 7.657 7.657 7.401 0.256 RESID 33 (P): HA 4.827 4.827 4.630 0.197 RESID 33 (P): CA 61.776 61.776 62.511 -0.735 RESID 33 (P): CB 29.884 29.884 32.191 -2.307 RESID 34 (L): N 126.593 126.593 126.051 0.542 RESID 34 (L): HA 3.820 3.820 4.041 -0.221 RESID 34 (L): CA 57.775 57.775 56.261 1.514 RESID 34 (L): CB 42.523 42.523 40.811 1.712 RESID 34 (L): H 7.977 7.977 8.362 -0.385 RESID 35 (L): N 117.797 117.797 119.873 -2.076 RESID 35 (L): HA 4.514 4.514 4.281 0.233 RESID 35 (L): CA 56.542 56.542 57.996 -1.454 RESID 35 (L): CB 41.282 41.282 41.589 -0.307 RESID 35 (L): H 8.186 8.186 7.356 0.830 RESID 36 (E): N 121.387 121.387 118.723 2.664 RESID 36 (E): HA 4.108 4.108 4.206 -0.098 RESID 36 (E): CA 59.084 59.084 59.187 -0.103 RESID 36 (E): CB 29.515 29.515 29.074 0.441 RESID 36 (E): H 7.856 7.856 8.500 -0.644 RESID 37 (W): N 115.386 115.386 118.943 -3.557 RESID 37 (W): HA 4.935 4.935 4.756 0.179 RESID 37 (W): CA 56.067 56.067 57.246 -1.179 RESID 37 (W): CB 29.021 29.021 28.823 0.198 RESID 37 (W): H 8.167 8.167 7.940 0.227 RESID 38 (G): N 106.787 106.787 106.876 -0.089 RESID 38 (G): CA 46.211 46.211 46.183 0.028 RESID 38 (G): H 7.699 7.699 7.769 -0.070 RESID 39 (I): N 120.588 120.588 118.489 2.099 RESID 39 (I): HA 3.754 3.754 4.026 -0.272 RESID 39 (I): CA 63.883 63.883 62.458 1.425 RESID 39 (I): CB 38.526 38.526 38.822 -0.296 RESID 39 (I): H 7.681 7.681 8.135 -0.454 RESID 40 (L): N 115.099 115.099 115.361 -0.262 RESID 40 (L): HA 4.917 4.917 4.670 0.247 RESID 40 (L): CA 52.268 52.268 53.581 -1.312 RESID 40 (L): CB 43.163 43.163 45.070 -1.907 RESID 40 (L): H 7.307 7.307 7.528 -0.221 RESID 41 (N): N 117.194 117.194 118.531 -1.337 RESID 41 (N): HA 4.586 4.586 4.725 -0.139 RESID 41 (N): CA 51.909 51.909 54.227 -2.318 RESID 41 (N): CB 39.768 39.768 39.645 0.123 RESID 41 (N): H 8.416 8.416 8.791 -0.375 RESID 42 (S): N 113.273 113.273 113.417 -0.144 RESID 42 (S): HA 4.101 4.101 4.968 -0.867 RESID 42 (S): CA 61.028 61.028 57.871 3.157 RESID 42 (S): CB 65.688 65.688 64.102 1.586 RESID 42 (S): H 9.113 9.113 8.033 1.080 RESID 43 (M): N 118.824 118.824 119.492 -0.668 RESID 43 (M): HA 4.439 4.439 3.968 0.471 RESID 43 (M): CA 57.210 57.210 58.525 -1.315 RESID 43 (M): CB 32.468 32.468 30.175 2.293 RESID 43 (M): H 8.265 8.265 8.742 -0.477 RESID 44 (N): N 117.935 117.935 118.484 -0.549 RESID 44 (N): HA 4.676 4.676 4.595 0.081 RESID 44 (N): CA 53.901 53.901 54.349 -0.448 RESID 44 (N): CB 38.401 38.401 38.272 0.129 RESID 44 (N): H 8.305 8.305 8.365 -0.060 RESID 45 (I): N 122.219 122.219 120.541 1.678 RESID 45 (I): HA 3.771 3.771 3.888 -0.117 RESID 45 (I): CA 64.794 64.794 62.483 2.311 RESID 45 (I): CB 37.720 37.720 38.095 -0.375 RESID 45 (I): H 8.413 8.413 7.900 0.513 RESID 46 (V): N 120.187 120.187 119.864 0.323 RESID 46 (V): HA 3.701 3.701 3.743 -0.042 RESID 46 (V): CA 66.237 66.237 65.145 1.092 RESID 46 (V): CB 31.282 31.282 30.753 0.528 RESID 46 (V): H 7.375 7.375 7.519 -0.144 RESID 47 (K): N 118.554 118.554 119.160 -0.606 RESID 47 (K): HA 4.010 4.010 4.214 -0.204 RESID 47 (K): CA 59.961 59.961 58.977 0.984 RESID 47 (K): CB 32.080 32.080 31.864 0.216 RESID 47 (K): H 7.202 7.202 7.434 -0.232 RESID 48 (L): N 119.974 119.974 120.014 -0.040 RESID 48 (L): HA 4.258 4.258 4.298 -0.040 RESID 48 (L): CA 57.647 57.647 57.971 -0.324 RESID 48 (L): CB 41.635 41.635 41.194 0.441 RESID 48 (L): H 7.819 7.819 7.490 0.329 RESID 49 (M): N 118.141 118.141 117.717 0.424 RESID 49 (M): HA 3.921 3.921 4.174 -0.253 RESID 49 (M): CA 60.269 60.269 59.763 0.506 RESID 49 (M): CB 33.073 33.073 32.224 0.849 RESID 49 (M): H 8.568 8.568 7.361 1.207 RESID 50 (V): N 122.433 122.433 118.036 4.397 RESID 50 (V): HA 3.498 3.498 3.815 -0.317 RESID 50 (V): CA 67.110 67.110 64.507 2.603 RESID 50 (V): CB 31.566 31.566 31.695 -0.129 RESID 50 (V): H 8.241 8.241 7.604 0.637 RESID 51 (Y): N 121.373 121.373 122.145 -0.772 RESID 51 (Y): HA 4.104 4.104 3.969 0.135 RESID 51 (Y): CA 61.850 61.850 62.275 -0.425 RESID 51 (Y): CB 38.107 38.107 38.274 -0.167 RESID 51 (Y): H 7.752 7.752 7.556 0.196 RESID 52 (I): N 118.393 118.393 117.721 0.672 RESID 52 (I): HA 3.290 3.290 3.533 -0.243 RESID 52 (I): CA 65.470 65.470 64.865 0.605 RESID 52 (I): CB 38.549 38.549 37.639 0.910 RESID 52 (I): H 8.402 8.402 8.124 0.278 RESID 53 (R): N 121.409 121.409 120.354 1.055 RESID 53 (R): HA 3.921 3.921 4.001 -0.080 RESID 53 (R): CA 59.481 59.481 59.867 -0.386 RESID 53 (R): CB 30.291 30.291 30.086 0.205 RESID 53 (R): H 7.845 7.845 7.625 0.220 RESID 54 (D): N 120.002 120.002 117.022 2.980 RESID 54 (D): HA 4.319 4.319 4.464 -0.145 RESID 54 (D): CA 57.041 57.041 56.259 0.782 RESID 54 (D): CB 40.044 40.044 41.006 -0.962 RESID 54 (D): H 8.754 8.754 7.607 1.147 RESID 55 (E): N 117.526 117.526 118.931 -1.405 RESID 55 (E): HA 4.238 4.238 4.129 0.109 RESID 55 (E): CA 56.850 56.850 57.786 -0.936 RESID 55 (E): CB 29.347 29.347 29.771 -0.424 RESID 55 (E): H 8.689 8.689 7.806 0.883 RESID 56 (M): N 113.939 113.939 116.527 -2.588 RESID 56 (M): HA 4.563 4.563 4.638 -0.075 RESID 56 (M): CA 55.501 55.501 55.050 0.451 RESID 56 (M): CB 34.083 34.083 34.191 -0.108 RESID 56 (M): H 7.483 7.483 7.702 -0.219 RESID 57 (G): N 107.886 107.886 106.426 1.460 RESID 57 (G): CA 46.518 46.518 45.286 1.232 RESID 57 (G): H 7.285 7.285 7.875 -0.590 RESID 58 (V): N 116.975 116.975 120.604 -3.629 RESID 58 (V): HA 4.298 4.298 4.414 -0.116 RESID 58 (V): CA 60.349 60.349 60.101 0.248 RESID 58 (V): CB 34.850 34.850 33.701 1.149 RESID 58 (V): H 6.970 6.970 7.494 -0.524 RESID 59 (S): N 122.225 122.225 122.037 0.188 RESID 59 (S): HA 4.452 4.452 4.472 -0.020 RESID 59 (S): CA 56.717 56.717 58.166 -1.449 RESID 59 (S): CB 63.079 63.079 63.999 -0.920 RESID 59 (S): H 8.617 8.617 8.417 0.200 RESID 60 (I): N 128.255 128.255 126.259 1.996 RESID 60 (I): HA 4.014 4.014 4.390 -0.376 RESID 60 (I): CA 58.240 58.240 58.520 -0.280 RESID 60 (I): CB 38.181 38.181 36.551 1.629 RESID 60 (I): H 8.283 8.283 8.560 -0.277 RESID 61 (P): HA 4.497 4.497 4.580 -0.083 RESID 61 (P): CA 62.319 62.319 62.438 -0.119 RESID 61 (P): CB 32.455 32.455 32.305 0.150 RESID 62 (S): HA 4.050 4.050 4.277 -0.227 RESID 62 (S): CA 61.431 61.431 60.924 0.507 RESID 62 (S): CB 62.568 62.568 62.748 -0.180 RESID 63 (T): N 109.974 109.974 115.596 -5.622 RESID 63 (T): HA 4.080 4.080 4.215 -0.135 RESID 63 (T): CA 62.886 62.886 64.302 -1.415 RESID 63 (T): CB 69.356 69.356 68.841 0.515 RESID 63 (T): H 7.299 7.299 7.971 -0.672 RESID 64 (H): N 121.991 121.991 117.221 4.770 RESID 64 (H): HA 4.485 4.485 4.478 0.007 RESID 64 (H): CA 56.238 56.238 53.446 2.792 RESID 64 (H): CB 29.810 29.810 30.418 -0.608 RESID 64 (H): H 8.133 8.133 7.856 0.277 RESID 65 (I): N 118.210 118.210 122.978 -4.768 RESID 65 (I): HA 4.166 4.166 4.461 -0.295 RESID 65 (I): CA 60.571 60.571 60.117 0.454 RESID 65 (I): CB 35.627 35.627 35.399 0.228 RESID 65 (I): H 7.200 7.200 7.490 -0.290 RESID 66 (T): N 114.063 114.063 121.288 -7.225 RESID 66 (T): HA 4.587 4.587 4.593 -0.006 RESID 66 (T): CA 59.881 59.881 60.305 -0.424 RESID 66 (T): CB 70.649 70.649 71.640 -0.991 RESID 66 (T): H 7.873 7.873 7.963 -0.090 RESID 67 (G): N 109.409 109.409 111.384 -1.975 RESID 67 (G): CA 47.200 47.200 47.120 0.080 RESID 67 (G): H 8.698 8.698 8.718 -0.020 RESID 68 (K): N 118.675 118.675 119.160 -0.485 RESID 68 (K): HA 3.848 3.848 4.080 -0.232 RESID 68 (K): CA 58.537 58.537 58.397 0.140 RESID 68 (K): CB 32.307 32.307 32.078 0.229 RESID 68 (K): H 7.962 7.962 7.653 0.309 RESID 69 (Y): N 115.372 115.372 116.244 -0.872 RESID 69 (Y): HA 4.212 4.212 4.394 -0.182 RESID 69 (Y): CA 59.126 59.126 57.808 1.318 RESID 69 (Y): CB 38.559 38.559 39.734 -1.175 RESID 69 (Y): H 6.844 6.844 7.470 -0.626 RESID 70 (F): N 112.395 112.395 115.156 -2.761 RESID 70 (F): HA 4.624 4.624 4.722 -0.098 RESID 70 (F): CA 56.990 56.990 57.574 -0.584 RESID 70 (F): CB 40.268 40.268 38.638 1.630 RESID 70 (F): H 7.369 7.369 7.788 -0.419 RESID 71 (K): N 113.617 113.617 119.319 -5.702 RESID 71 (K): HA 3.873 3.873 4.034 -0.161 RESID 71 (K): CA 59.617 59.617 59.838 -0.221 RESID 71 (K): CB 33.055 33.055 33.145 -0.090 RESID 71 (K): H 6.933 6.933 7.792 -0.859 RESID 72 (D): N 110.487 110.487 111.427 -0.940 RESID 72 (D): HA 4.439 4.439 4.688 -0.249 RESID 72 (D): CA 52.451 52.451 52.738 -0.287 RESID 72 (D): CB 42.251 42.251 43.016 -0.765 RESID 72 (D): H 7.360 7.360 7.463 -0.103 RESID 73 (L): N 120.275 120.275 119.425 0.850 RESID 73 (L): HA 3.912 3.912 4.122 -0.210 RESID 73 (L): CA 58.090 58.090 57.142 0.948 RESID 73 (L): CB 42.519 42.519 42.490 0.029 RESID 73 (L): H 9.970 9.970 8.033 1.937 RESID 74 (N): N 119.475 119.475 117.449 2.026 RESID 74 (N): HA 4.402 4.402 4.456 -0.054 RESID 74 (N): CA 56.228 56.228 55.847 0.381 RESID 74 (N): CB 37.531 37.531 38.292 -0.761 RESID 74 (N): H 7.879 7.879 7.911 -0.032 RESID 75 (A): N 125.108 125.108 123.469 1.639 RESID 75 (A): HA 4.096 4.096 4.052 0.044 RESID 75 (A): CA 55.365 55.365 54.760 0.605 RESID 75 (A): CB 18.549 18.549 18.704 -0.155 RESID 75 (A): H 8.940 8.940 7.624 1.316 RESID 76 (I): N 119.521 119.521 119.211 0.310 RESID 76 (I): HA 3.605 3.605 3.563 0.042 RESID 76 (I): CA 65.196 65.196 64.706 0.491 RESID 76 (I): CB 38.953 38.953 37.867 1.086 RESID 76 (I): H 8.373 8.373 8.093 0.280 RESID 77 (S): N 114.069 114.069 116.214 -2.145 RESID 77 (S): HA 3.876 3.876 4.071 -0.195 RESID 77 (S): CA 62.645 62.645 61.781 0.864 RESID 77 (S): CB 62.871 62.871 62.849 0.022 RESID 77 (S): H 8.229 8.229 8.571 -0.342 RESID 78 (R): N 121.691 121.691 120.996 0.695 RESID 78 (R): HA 4.127 4.127 4.432 -0.305 RESID 78 (R): CA 59.317 59.317 57.805 1.512 RESID 78 (R): CB 29.779 29.779 29.492 0.287 RESID 78 (R): H 8.066 8.066 7.530 0.536 RESID 79 (T): N 119.001 119.001 117.179 1.822 RESID 79 (T): HA 4.522 4.522 3.744 0.778 RESID 79 (T): CA 68.228 68.228 66.872 1.356 RESID 79 (T): CB 67.245 67.245 68.638 -1.392 RESID 79 (T): H 8.358 8.358 7.625 0.733 RESID 80 (V): N 120.664 120.664 120.798 -0.134 RESID 80 (V): HA 3.339 3.339 3.800 -0.461 RESID 80 (V): CA 67.555 67.555 65.232 2.323 RESID 80 (V): CB 31.461 31.461 31.631 -0.170 RESID 80 (V): H 8.242 8.242 8.107 0.135 RESID 81 (E): N 118.095 118.095 118.759 -0.664 RESID 81 (E): HA 3.942 3.942 3.996 -0.054 RESID 81 (E): CA 59.657 59.657 59.077 0.580 RESID 81 (E): CB 29.806 29.806 28.949 0.857 RESID 81 (E): H 8.299 8.299 7.795 0.504 RESID 82 (Q): N 119.961 119.961 118.960 1.001 RESID 82 (Q): HA 4.113 4.113 4.140 -0.027 RESID 82 (Q): CA 58.915 58.915 58.233 0.682 RESID 82 (Q): CB 28.118 28.118 28.466 -0.348 RESID 82 (Q): H 8.436 8.436 7.524 0.912 RESID 83 (L): N 119.917 119.917 121.605 -1.688 RESID 83 (L): HA 4.073 4.073 4.063 0.010 RESID 83 (L): CA 57.370 57.370 57.652 -0.282 RESID 83 (L): CB 41.645 41.645 41.968 -0.323 RESID 83 (L): H 8.135 8.135 7.802 0.333 RESID 84 (K): N 121.078 121.078 117.656 3.422 RESID 84 (K): HA 3.950 3.950 4.207 -0.257 RESID 84 (K): CA 59.323 59.323 59.021 0.302 RESID 84 (K): CB 32.272 32.272 32.221 0.051 RESID 84 (K): H 8.375 8.375 7.551 0.824 RESID 85 (A): N 122.166 122.166 122.383 -0.217 RESID 85 (A): HA 4.191 4.191 4.249 -0.058 RESID 85 (A): CA 54.383 54.383 54.608 -0.225 RESID 85 (A): CB 18.148 18.148 18.422 -0.273 RESID 85 (A): H 7.838 7.838 7.747 0.091 RESID 86 (E): N 117.844 117.844 118.231 -0.387 RESID 86 (E): HA 4.115 4.115 4.299 -0.184 RESID 86 (E): CA 58.507 58.507 58.085 0.422 RESID 86 (E): CB 29.855 29.855 29.653 0.202 RESID 86 (E): H 8.052 8.052 8.013 0.039 RESID 87 (S): N 114.813 114.813 114.522 0.291 RESID 87 (S): HA 4.359 4.359 4.325 0.034 RESID 87 (S): CA 59.758 59.758 58.505 1.253 RESID 87 (S): CB 63.477 63.477 64.074 -0.597 RESID 87 (S): H 7.907 7.907 7.804 0.103 RESID 88 (A): N 124.300 124.300 121.646 2.654 RESID 88 (A): HA 4.282 4.282 4.082 0.200 RESID 88 (A): CA 53.054 53.054 52.549 0.505 RESID 88 (A): CB 18.741 18.741 17.902 0.839 RESID 88 (A): H 7.816 7.816 7.336 0.480 RESID 89 (L): N 119.440 119.440 116.792 2.648 RESID 89 (L): HA 4.219 4.219 4.312 -0.093 RESID 89 (L): CA 55.647 55.647 55.951 -0.304 RESID 89 (L): CB 42.164 42.164 41.768 0.396 RESID 89 (L): H 7.762 7.762 8.664 -0.902 N HA C CA CB H RESID 3 (G): -2.456 ----- ----- -0.399 ----- -0.030 RESID 4 (E): -0.730 0.124 ----- -0.566 0.298 0.296 RESID 5 (E): 0.835 0.117 ----- -0.750 0.402 0.056 RESID 6 (V): 3.720 -0.280 ----- 0.572 0.978 0.622 RESID 7 (K): -2.253 -0.135 ----- 0.261 -0.011 0.216 RESID 8 (E): -1.201 0.095 ----- -0.402 0.041 -0.176 RESID 9 (K): -0.236 -0.133 ----- 0.754 0.018 0.647 RESID 10 (I): -1.181 -0.110 ----- 1.502 0.673 0.209 RESID 11 (R): 2.083 -0.448 ----- 2.155 0.942 1.053 RESID 12 (R): -3.462 -0.201 ----- 0.488 -0.076 -0.268 RESID 13 (Y): -1.262 -0.030 ----- 0.923 0.868 -0.334 RESID 14 (I): -1.627 -0.188 ----- 1.396 0.840 0.982 RESID 15 (M): -0.998 -0.196 ----- 1.918 1.917 0.504 RESID 16 (E): -2.525 -0.214 ----- 0.245 0.704 0.112 RESID 17 (D): -1.903 0.125 ----- -0.837 1.616 0.241 RESID 18 (L): -3.949 0.465 ----- -0.673 -0.379 -0.143 RESID 19 (I): 4.679 -0.128 ----- 2.329 -1.605 0.037 RESID 20 (G): 1.960 ----- ----- 0.046 ----- 0.432 RESID 21 (P): ----- -0.007 ----- 0.462 0.030 ----- RESID 22 (S): -2.674 -0.174 ----- 2.062 1.627 -0.033 RESID 23 (A): 1.155 0.051 ----- 0.003 -0.271 0.763 RESID 24 (K): -0.343 -0.276 ----- 0.981 2.547 -0.247 RESID 25 (E): -1.654 -0.026 ----- -1.573 0.302 -0.206 RESID 26 (D): -1.849 0.107 ----- -2.220 0.152 -0.636 RESID 27 (E): 4.315 -0.294 ----- 1.068 -0.396 0.028 RESID 28 (L): -0.959 0.425 ----- -1.433 0.912 0.448 RESID 29 (D): 2.993 0.025 ----- -0.434 -0.688 0.969 RESID 30 (D): 0.704 -0.095 ----- 0.390 -0.831 -0.112 RESID 31 (Q): -5.685 0.188 ----- -1.614 0.636 0.375 RESID 32 (T): 5.955 -0.197 ----- 1.991 0.786 0.256 RESID 33 (P): ----- 0.197 ----- -0.735 -2.307 ----- RESID 34 (L): 0.542 -0.221 ----- 1.514 1.712 -0.385 RESID 35 (L): -2.076 0.233 ----- -1.454 -0.307 0.830 RESID 36 (E): 2.664 -0.098 ----- -0.103 0.441 -0.644 RESID 37 (W): -3.557 0.179 ----- -1.179 0.198 0.227 RESID 38 (G): -0.089 ----- ----- 0.028 ----- -0.070 RESID 39 (I): 2.099 -0.272 ----- 1.425 -0.296 -0.454 RESID 40 (L): -0.262 0.247 ----- -1.312 -1.907 -0.221 RESID 41 (N): -1.337 -0.139 ----- -2.318 0.123 -0.375 RESID 42 (S): -0.144 -0.867 ----- 3.157 1.586 1.080 RESID 43 (M): -0.668 0.471 ----- -1.315 2.293 -0.477 RESID 44 (N): -0.549 0.081 ----- -0.448 0.129 -0.060 RESID 45 (I): 1.678 -0.117 ----- 2.311 -0.375 0.513 RESID 46 (V): 0.323 -0.042 ----- 1.092 0.528 -0.144 RESID 47 (K): -0.606 -0.204 ----- 0.984 0.216 -0.232 RESID 48 (L): -0.040 -0.040 ----- -0.324 0.441 0.329 RESID 49 (M): 0.424 -0.253 ----- 0.506 0.849 1.207 RESID 50 (V): 4.397 -0.317 ----- 2.603 -0.129 0.637 RESID 51 (Y): -0.772 0.135 ----- -0.425 -0.167 0.196 RESID 52 (I): 0.672 -0.243 ----- 0.605 0.910 0.278 RESID 53 (R): 1.055 -0.080 ----- -0.386 0.205 0.220 RESID 54 (D): 2.980 -0.145 ----- 0.782 -0.962 1.147 RESID 55 (E): -1.405 0.109 ----- -0.936 -0.424 0.883 RESID 56 (M): -2.588 -0.075 ----- 0.451 -0.108 -0.219 RESID 57 (G): 1.460 ----- ----- 1.232 ----- -0.590 RESID 58 (V): -3.629 -0.116 ----- 0.248 1.149 -0.524 RESID 59 (S): 0.188 -0.020 ----- -1.449 -0.920 0.200 RESID 60 (I): 1.996 -0.376 ----- -0.280 1.629 -0.277 RESID 61 (P): ----- -0.083 ----- -0.119 0.150 ----- RESID 62 (S): ----- -0.227 ----- 0.507 -0.180 ----- RESID 63 (T): -5.622 -0.135 ----- -1.415 0.515 -0.672 RESID 64 (H): 4.770 0.007 ----- 2.792 -0.608 0.277 RESID 65 (I): -4.768 -0.295 ----- 0.454 0.228 -0.290 RESID 66 (T): -7.225 -0.006 ----- -0.424 -0.991 -0.090 RESID 67 (G): -1.975 ----- ----- 0.080 ----- -0.020 RESID 68 (K): -0.485 -0.232 ----- 0.140 0.229 0.309 RESID 69 (Y): -0.872 -0.182 ----- 1.318 -1.175 -0.626 RESID 70 (F): -2.761 -0.098 ----- -0.584 1.630 -0.419 RESID 71 (K): -5.702 -0.161 ----- -0.221 -0.090 -0.859 RESID 72 (D): -0.940 -0.249 ----- -0.287 -0.765 -0.103 RESID 73 (L): 0.850 -0.210 ----- 0.948 0.029 1.937 RESID 74 (N): 2.026 -0.054 ----- 0.381 -0.761 -0.032 RESID 75 (A): 1.639 0.044 ----- 0.605 -0.155 1.316 RESID 76 (I): 0.310 0.042 ----- 0.491 1.086 0.280 RESID 77 (S): -2.145 -0.195 ----- 0.864 0.022 -0.342 RESID 78 (R): 0.695 -0.305 ----- 1.512 0.287 0.536 RESID 79 (T): 1.822 0.778 ----- 1.356 -1.392 0.733 RESID 80 (V): -0.134 -0.461 ----- 2.323 -0.170 0.135 RESID 81 (E): -0.664 -0.054 ----- 0.580 0.857 0.504 RESID 82 (Q): 1.001 -0.027 ----- 0.682 -0.348 0.912 RESID 83 (L): -1.688 0.010 ----- -0.282 -0.323 0.333 RESID 84 (K): 3.422 -0.257 ----- 0.302 0.051 0.824 RESID 85 (A): -0.217 -0.058 ----- -0.225 -0.273 0.091 RESID 86 (E): -0.387 -0.184 ----- 0.422 0.202 0.039 RESID 87 (S): 0.291 0.034 ----- 1.253 -0.597 0.103 RESID 88 (A): 2.654 0.200 ----- 0.505 0.839 0.480 RESID 89 (L): 2.648 -0.093 ----- -0.304 0.396 -0.902 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 83 Average Difference: 0.232 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 93 Average Difference: 0.046 +/- 0.236 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: 1.174 ppm Count: 88 Average Difference: -0.306 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 83 Average Difference: -0.166 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 83 Average Difference: -0.164 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.624 0.079 RESID 2 (D): CA 54.038 54.038 54.717 -0.679 RESID 2 (D): CB 41.540 41.540 41.490 0.050 RESID 3 (G): N 109.391 109.391 107.613 1.778 RESID 3 (G): CA 46.637 46.637 45.053 1.584 RESID 3 (G): H 8.713 8.713 7.974 0.739 RESID 4 (E): N 120.625 120.625 120.579 0.046 RESID 4 (E): HA 4.200 4.200 4.053 0.147 RESID 4 (E): CA 58.109 58.109 58.267 -0.158 RESID 4 (E): CB 29.787 29.787 29.424 0.363 RESID 4 (E): H 8.276 8.276 8.712 -0.436 RESID 5 (E): N 121.687 121.687 120.687 1.000 RESID 5 (E): HA 4.174 4.174 4.173 0.001 RESID 5 (E): CA 58.620 58.620 59.136 -0.516 RESID 5 (E): CB 29.819 29.819 29.328 0.491 RESID 5 (E): H 8.253 8.253 8.632 -0.379 RESID 6 (V): N 120.224 120.224 118.268 1.956 RESID 6 (V): HA 3.592 3.592 3.684 -0.092 RESID 6 (V): CA 66.608 66.608 65.544 1.064 RESID 6 (V): CB 32.019 32.019 31.491 0.528 RESID 6 (V): H 8.141 8.141 7.963 0.178 RESID 7 (K): N 118.695 118.695 118.760 -0.065 RESID 7 (K): HA 3.773 3.773 3.962 -0.189 RESID 7 (K): CA 60.822 60.822 59.914 0.908 RESID 7 (K): CB 32.270 32.270 32.274 -0.004 RESID 7 (K): H 8.094 8.094 7.483 0.611 RESID 8 (E): N 117.160 117.160 118.787 -1.627 RESID 8 (E): HA 4.173 4.173 4.088 0.085 RESID 8 (E): CA 58.823 58.823 59.100 -0.277 RESID 8 (E): CB 29.145 29.145 29.206 -0.060 RESID 8 (E): H 7.872 7.872 7.711 0.161 RESID 9 (K): N 119.680 119.680 119.929 -0.249 RESID 9 (K): HA 4.073 4.073 4.105 -0.032 RESID 9 (K): CA 59.881 59.881 59.050 0.832 RESID 9 (K): CB 32.425 32.425 32.158 0.267 RESID 9 (K): H 8.099 8.099 8.066 0.033 RESID 10 (I): N 119.485 119.485 119.650 -0.165 RESID 10 (I): HA 3.707 3.707 3.473 0.234 RESID 10 (I): CA 65.313 65.313 63.837 1.476 RESID 10 (I): CB 37.492 37.492 36.662 0.830 RESID 10 (I): H 8.206 8.206 7.676 0.530 RESID 11 (R): N 121.174 121.174 119.546 1.628 RESID 11 (R): HA 3.607 3.607 4.116 -0.509 RESID 11 (R): CA 60.538 60.538 58.152 2.386 RESID 11 (R): CB 30.469 30.469 29.572 0.897 RESID 11 (R): H 8.842 8.842 7.711 1.131 RESID 12 (R): N 116.572 116.572 120.737 -4.165 RESID 12 (R): HA 3.939 3.939 4.064 -0.125 RESID 12 (R): CA 59.128 59.128 58.670 0.457 RESID 12 (R): CB 29.488 29.488 29.430 0.058 RESID 12 (R): H 8.120 8.120 8.313 -0.193 RESID 13 (Y): N 120.022 120.022 121.090 -1.068 RESID 13 (Y): HA 4.045 4.045 4.085 -0.040 RESID 13 (Y): CA 61.862 61.862 60.816 1.046 RESID 13 (Y): CB 38.450 38.450 37.761 0.689 RESID 13 (Y): H 7.742 7.742 7.803 -0.061 RESID 14 (I): N 117.773 117.773 117.987 -0.214 RESID 14 (I): HA 3.231 3.231 3.368 -0.137 RESID 14 (I): CA 65.782 65.782 64.315 1.467 RESID 14 (I): CB 37.783 37.783 36.707 1.076 RESID 14 (I): H 8.460 8.460 7.541 0.919 RESID 15 (M): N 116.188 116.188 117.164 -0.976 RESID 15 (M): HA 3.937 3.937 4.156 -0.219 RESID 15 (M): CA 59.310 59.310 57.241 2.069 RESID 15 (M): CB 32.886 32.886 31.300 1.586 RESID 15 (M): H 8.256 8.256 7.711 0.545 RESID 16 (E): N 116.424 116.424 117.247 -0.823 RESID 16 (E): HA 3.978 3.978 4.100 -0.122 RESID 16 (E): CA 58.739 58.739 58.772 -0.033 RESID 16 (E): CB 30.097 30.097 29.670 0.427 RESID 16 (E): H 8.618 8.618 8.295 0.323 RESID 17 (D): N 116.993 116.993 116.109 0.884 RESID 17 (D): HA 4.591 4.591 4.694 -0.103 RESID 17 (D): CA 55.448 55.448 55.544 -0.096 RESID 17 (D): CB 42.633 42.633 42.430 0.203 RESID 17 (D): H 8.109 8.109 7.737 0.372 RESID 18 (L): N 115.680 115.680 120.522 -4.842 RESID 18 (L): HA 4.484 4.484 4.052 0.432 RESID 18 (L): CA 56.053 56.053 57.204 -1.151 RESID 18 (L): CB 41.055 41.055 41.114 -0.059 RESID 18 (L): H 7.148 7.148 7.523 -0.375 RESID 19 (I): N 120.752 120.752 116.358 4.394 RESID 19 (I): HA 3.968 3.968 3.917 0.051 RESID 19 (I): CA 63.773 63.773 62.086 1.687 RESID 19 (I): CB 37.956 37.956 38.457 -0.501 RESID 19 (I): H 8.019 8.019 8.189 -0.170 RESID 20 (G): N 108.656 108.656 106.958 1.698 RESID 20 (G): CA 44.549 44.549 44.458 0.091 RESID 20 (G): H 8.119 8.119 7.279 0.840 RESID 21 (P): HA 4.379 4.379 4.395 -0.016 RESID 21 (P): CA 64.363 64.363 63.632 0.731 RESID 21 (P): CB 31.995 31.995 32.346 -0.350 RESID 22 (S): N 114.216 114.216 115.699 -1.483 RESID 22 (S): HA 4.391 4.391 4.566 -0.175 RESID 22 (S): CA 58.868 58.868 56.750 2.118 RESID 22 (S): CB 63.563 63.563 63.167 0.396 RESID 22 (S): H 8.277 8.277 7.890 0.387 RESID 23 (A): N 125.173 125.173 127.319 -2.146 RESID 23 (A): HA 4.247 4.247 4.520 -0.273 RESID 23 (A): CA 52.769 52.769 51.285 1.484 RESID 23 (A): CB 19.303 19.303 20.698 -1.395 RESID 23 (A): H 8.041 8.041 8.111 -0.070 RESID 24 (K): N 120.879 120.879 120.341 0.538 RESID 24 (K): HA 4.342 4.342 4.650 -0.308 RESID 24 (K): CA 55.878 55.878 55.198 0.680 RESID 24 (K): CB 33.158 33.158 32.536 0.622 RESID 24 (K): H 8.308 8.308 8.558 -0.250 RESID 25 (E): N 121.217 121.217 124.179 -2.962 RESID 25 (E): HA 4.104 4.104 3.959 0.145 RESID 25 (E): CA 57.857 57.857 59.471 -1.614 RESID 25 (E): CB 29.752 29.752 29.122 0.630 RESID 25 (E): H 8.569 8.569 9.058 -0.489 RESID 26 (D): N 117.118 117.118 118.295 -1.177 RESID 26 (D): HA 4.566 4.566 4.377 0.189 RESID 26 (D): CA 54.021 54.021 57.012 -2.991 RESID 26 (D): CB 40.687 40.687 40.239 0.448 RESID 26 (D): H 8.133 8.133 8.666 -0.533 RESID 27 (E): N 118.961 118.961 116.553 2.408 RESID 27 (E): HA 4.235 4.235 4.535 -0.300 RESID 27 (E): CA 56.646 56.646 56.933 -0.287 RESID 27 (E): CB 30.661 30.661 30.188 0.473 RESID 27 (E): H 7.854 7.854 7.924 -0.070 RESID 28 (L): N 121.737 121.737 121.704 0.033 RESID 28 (L): HA 4.558 4.558 4.116 0.442 RESID 28 (L): CA 54.446 54.446 55.642 -1.196 RESID 28 (L): CB 43.272 43.272 42.495 0.777 RESID 28 (L): H 7.668 7.668 7.344 0.324 RESID 29 (D): N 126.728 126.728 122.166 4.562 RESID 29 (D): HA 4.813 4.813 4.699 0.114 RESID 29 (D): CA 52.808 52.808 53.218 -0.410 RESID 29 (D): CB 43.104 43.104 43.225 -0.121 RESID 29 (D): H 8.945 8.945 7.851 1.094 RESID 30 (D): N 120.298 120.298 118.993 1.305 RESID 30 (D): HA 4.244 4.244 4.323 -0.079 RESID 30 (D): CA 57.353 57.353 56.550 0.803 RESID 30 (D): CB 40.143 40.143 41.232 -1.089 RESID 30 (D): H 8.493 8.493 8.540 -0.047 RESID 31 (Q): N 111.146 111.146 118.028 -6.882 RESID 31 (Q): HA 4.580 4.580 4.251 0.329 RESID 31 (Q): CA 54.449 54.449 56.392 -1.943 RESID 31 (Q): CB 30.030 30.030 29.256 0.774 RESID 31 (Q): H 8.231 8.231 7.934 0.297 RESID 32 (T): N 123.365 123.365 117.529 5.836 RESID 32 (T): HA 3.851 3.851 4.121 -0.270 RESID 32 (T): CA 62.779 62.779 61.383 1.397 RESID 32 (T): CB 69.835 69.835 69.015 0.820 RESID 32 (T): H 7.657 7.657 7.394 0.263 RESID 33 (P): HA 4.827 4.827 4.590 0.237 RESID 33 (P): CA 61.776 61.776 62.855 -1.079 RESID 33 (P): CB 29.884 29.884 32.032 -2.148 RESID 34 (L): N 126.593 126.593 127.039 -0.446 RESID 34 (L): HA 3.820 3.820 3.954 -0.134 RESID 34 (L): CA 57.775 57.775 57.751 0.024 RESID 34 (L): CB 42.523 42.523 41.600 0.923 RESID 34 (L): H 7.977 7.977 8.729 -0.752 RESID 35 (L): N 117.797 117.797 118.681 -0.884 RESID 35 (L): HA 4.514 4.514 4.327 0.187 RESID 35 (L): CA 56.542 56.542 57.524 -0.982 RESID 35 (L): CB 41.282 41.282 40.646 0.636 RESID 35 (L): H 8.186 8.186 7.627 0.559 RESID 36 (E): N 121.387 121.387 120.087 1.300 RESID 36 (E): HA 4.108 4.108 4.205 -0.097 RESID 36 (E): CA 59.084 59.084 59.175 -0.091 RESID 36 (E): CB 29.515 29.515 29.618 -0.103 RESID 36 (E): H 7.856 7.856 8.426 -0.570 RESID 37 (W): N 115.386 115.386 117.935 -2.549 RESID 37 (W): HA 4.935 4.935 4.807 0.128 RESID 37 (W): CA 56.067 56.067 57.297 -1.230 RESID 37 (W): CB 29.021 29.021 29.214 -0.193 RESID 37 (W): H 8.167 8.167 7.780 0.387 RESID 38 (G): N 106.787 106.787 107.518 -0.731 RESID 38 (G): CA 46.211 46.211 46.274 -0.063 RESID 38 (G): H 7.699 7.699 7.546 0.153 RESID 39 (I): N 120.588 120.588 118.338 2.250 RESID 39 (I): HA 3.754 3.754 3.931 -0.177 RESID 39 (I): CA 63.883 63.883 63.343 0.540 RESID 39 (I): CB 38.526 38.526 38.645 -0.119 RESID 39 (I): H 7.681 7.681 8.027 -0.346 RESID 40 (L): N 115.099 115.099 115.459 -0.360 RESID 40 (L): HA 4.917 4.917 4.814 0.103 RESID 40 (L): CA 52.268 52.268 53.629 -1.361 RESID 40 (L): CB 43.163 43.163 44.970 -1.807 RESID 40 (L): H 7.307 7.307 7.402 -0.095 RESID 41 (N): N 117.194 117.194 119.130 -1.936 RESID 41 (N): HA 4.586 4.586 4.788 -0.202 RESID 41 (N): CA 51.909 51.909 54.019 -2.110 RESID 41 (N): CB 39.768 39.768 41.268 -1.500 RESID 41 (N): H 8.416 8.416 8.529 -0.113 RESID 42 (S): N 113.273 113.273 113.384 -0.111 RESID 42 (S): HA 4.101 4.101 4.708 -0.607 RESID 42 (S): CA 61.028 61.028 57.561 3.467 RESID 42 (S): CB 65.688 65.688 64.203 1.485 RESID 42 (S): H 9.113 9.113 7.965 1.148 RESID 43 (M): N 118.824 118.824 118.253 0.571 RESID 43 (M): HA 4.439 4.439 3.938 0.501 RESID 43 (M): CA 57.210 57.210 58.288 -1.078 RESID 43 (M): CB 32.468 32.468 31.044 1.424 RESID 43 (M): H 8.265 8.265 8.654 -0.389 RESID 44 (N): N 117.935 117.935 118.496 -0.561 RESID 44 (N): HA 4.676 4.676 4.508 0.168 RESID 44 (N): CA 53.901 53.901 55.380 -1.479 RESID 44 (N): CB 38.401 38.401 37.918 0.483 RESID 44 (N): H 8.305 8.305 8.366 -0.061 RESID 45 (I): N 122.219 122.219 119.708 2.511 RESID 45 (I): HA 3.771 3.771 3.831 -0.060 RESID 45 (I): CA 64.794 64.794 63.942 0.852 RESID 45 (I): CB 37.720 37.720 37.164 0.556 RESID 45 (I): H 8.413 8.413 7.470 0.943 RESID 46 (V): N 120.187 120.187 117.359 2.828 RESID 46 (V): HA 3.701 3.701 3.818 -0.117 RESID 46 (V): CA 66.237 66.237 65.910 0.327 RESID 46 (V): CB 31.282 31.282 31.089 0.193 RESID 46 (V): H 7.375 7.375 7.517 -0.142 RESID 47 (K): N 118.554 118.554 119.202 -0.648 RESID 47 (K): HA 4.010 4.010 4.303 -0.293 RESID 47 (K): CA 59.961 59.961 58.241 1.720 RESID 47 (K): CB 32.080 32.080 31.975 0.105 RESID 47 (K): H 7.202 7.202 7.470 -0.268 RESID 48 (L): N 119.974 119.974 121.142 -1.168 RESID 48 (L): HA 4.258 4.258 4.241 0.017 RESID 48 (L): CA 57.647 57.647 58.031 -0.384 RESID 48 (L): CB 41.635 41.635 41.267 0.368 RESID 48 (L): H 7.819 7.819 7.655 0.164 RESID 49 (M): N 118.141 118.141 117.525 0.616 RESID 49 (M): HA 3.921 3.921 4.114 -0.194 RESID 49 (M): CA 60.269 60.269 59.740 0.529 RESID 49 (M): CB 33.073 33.073 32.336 0.737 RESID 49 (M): H 8.568 8.568 7.536 1.032 RESID 50 (V): N 122.433 122.433 118.213 4.220 RESID 50 (V): HA 3.498 3.498 3.741 -0.243 RESID 50 (V): CA 67.110 67.110 65.704 1.406 RESID 50 (V): CB 31.566 31.566 31.387 0.180 RESID 50 (V): H 8.241 8.241 7.589 0.652 RESID 51 (Y): N 121.373 121.373 121.439 -0.066 RESID 51 (Y): HA 4.104 4.104 3.990 0.114 RESID 51 (Y): CA 61.850 61.850 62.465 -0.615 RESID 51 (Y): CB 38.107 38.107 38.535 -0.428 RESID 51 (Y): H 7.752 7.752 7.548 0.204 RESID 52 (I): N 118.393 118.393 118.636 -0.243 RESID 52 (I): HA 3.290 3.290 3.659 -0.369 RESID 52 (I): CA 65.470 65.470 65.075 0.395 RESID 52 (I): CB 38.549 38.549 37.825 0.723 RESID 52 (I): H 8.402 8.402 8.183 0.219 RESID 53 (R): N 121.409 121.409 119.808 1.601 RESID 53 (R): HA 3.921 3.921 4.017 -0.096 RESID 53 (R): CA 59.481 59.481 59.527 -0.046 RESID 53 (R): CB 30.291 30.291 30.054 0.237 RESID 53 (R): H 7.845 7.845 8.188 -0.343 RESID 54 (D): N 120.002 120.002 118.828 1.174 RESID 54 (D): HA 4.319 4.319 4.441 -0.122 RESID 54 (D): CA 57.041 57.041 56.626 0.415 RESID 54 (D): CB 40.044 40.044 40.949 -0.905 RESID 54 (D): H 8.754 8.754 7.668 1.086 RESID 55 (E): N 117.526 117.526 119.122 -1.596 RESID 55 (E): HA 4.238 4.238 4.101 0.137 RESID 55 (E): CA 56.850 56.850 58.140 -1.290 RESID 55 (E): CB 29.347 29.347 29.687 -0.340 RESID 55 (E): H 8.689 8.689 8.034 0.655 RESID 56 (M): N 113.939 113.939 116.617 -2.678 RESID 56 (M): HA 4.563 4.563 4.530 0.033 RESID 56 (M): CA 55.501 55.501 55.235 0.266 RESID 56 (M): CB 34.083 34.083 33.363 0.720 RESID 56 (M): H 7.483 7.483 7.843 -0.360 RESID 57 (G): N 107.886 107.886 106.112 1.774 RESID 57 (G): CA 46.518 46.518 45.515 1.003 RESID 57 (G): H 7.285 7.285 7.885 -0.600 RESID 58 (V): N 116.975 116.975 119.538 -2.563 RESID 58 (V): HA 4.298 4.298 4.335 -0.037 RESID 58 (V): CA 60.349 60.349 60.669 -0.320 RESID 58 (V): CB 34.850 34.850 34.430 0.420 RESID 58 (V): H 6.970 6.970 7.386 -0.416 RESID 59 (S): N 122.225 122.225 122.800 -0.575 RESID 59 (S): HA 4.452 4.452 4.572 -0.120 RESID 59 (S): CA 56.717 56.717 56.502 0.214 RESID 59 (S): CB 63.079 63.079 63.667 -0.589 RESID 59 (S): H 8.617 8.617 8.385 0.232 RESID 60 (I): N 128.255 128.255 129.393 -1.138 RESID 60 (I): HA 4.014 4.014 4.257 -0.243 RESID 60 (I): CA 58.240 58.240 59.501 -1.261 RESID 60 (I): CB 38.181 38.181 37.293 0.888 RESID 60 (I): H 8.283 8.283 8.433 -0.150 RESID 61 (P): HA 4.497 4.497 4.603 -0.106 RESID 61 (P): CA 62.319 62.319 62.246 0.073 RESID 61 (P): CB 32.455 32.455 32.626 -0.171 RESID 62 (S): HA 4.050 4.050 4.150 -0.100 RESID 62 (S): CA 61.431 61.431 61.340 0.091 RESID 62 (S): CB 62.568 62.568 62.684 -0.116 RESID 63 (T): N 109.974 109.974 115.818 -5.844 RESID 63 (T): HA 4.080 4.080 4.089 -0.009 RESID 63 (T): CA 62.886 62.886 64.215 -1.329 RESID 63 (T): CB 69.356 69.356 68.446 0.910 RESID 63 (T): H 7.299 7.299 8.137 -0.838 RESID 64 (H): N 121.991 121.991 115.450 6.541 RESID 64 (H): HA 4.485 4.485 4.310 0.175 RESID 64 (H): CA 56.238 56.238 53.503 2.735 RESID 64 (H): CB 29.810 29.810 30.018 -0.208 RESID 64 (H): H 8.133 8.133 7.686 0.447 RESID 65 (I): N 118.210 118.210 122.917 -4.707 RESID 65 (I): HA 4.166 4.166 4.120 0.046 RESID 65 (I): CA 60.571 60.571 60.000 0.571 RESID 65 (I): CB 35.627 35.627 35.149 0.478 RESID 65 (I): H 7.200 7.200 7.352 -0.152 RESID 66 (T): N 114.063 114.063 119.612 -5.549 RESID 66 (T): HA 4.587 4.587 4.540 0.047 RESID 66 (T): CA 59.881 59.881 60.676 -0.795 RESID 66 (T): CB 70.649 70.649 71.563 -0.914 RESID 66 (T): H 7.873 7.873 7.910 -0.037 RESID 67 (G): N 109.409 109.409 108.779 0.630 RESID 67 (G): CA 47.200 47.200 46.684 0.516 RESID 67 (G): H 8.698 8.698 8.784 -0.086 RESID 68 (K): N 118.675 118.675 119.815 -1.140 RESID 68 (K): HA 3.848 3.848 4.039 -0.191 RESID 68 (K): CA 58.537 58.537 58.561 -0.024 RESID 68 (K): CB 32.307 32.307 31.939 0.368 RESID 68 (K): H 7.962 7.962 8.018 -0.056 RESID 69 (Y): N 115.372 115.372 119.352 -3.980 RESID 69 (Y): HA 4.212 4.212 4.358 -0.146 RESID 69 (Y): CA 59.126 59.126 60.803 -1.677 RESID 69 (Y): CB 38.559 38.559 39.202 -0.643 RESID 69 (Y): H 6.844 6.844 7.605 -0.761 RESID 70 (F): N 112.395 112.395 114.338 -1.943 RESID 70 (F): HA 4.624 4.624 4.508 0.116 RESID 70 (F): CA 56.990 56.990 58.964 -1.974 RESID 70 (F): CB 40.268 40.268 38.459 1.809 RESID 70 (F): H 7.369 7.369 8.207 -0.838 RESID 71 (K): N 113.617 113.617 119.699 -6.082 RESID 71 (K): HA 3.873 3.873 4.088 -0.215 RESID 71 (K): CA 59.617 59.617 59.404 0.213 RESID 71 (K): CB 33.055 33.055 33.029 0.026 RESID 71 (K): H 6.933 6.933 7.831 -0.898 RESID 72 (D): N 110.487 110.487 111.495 -1.008 RESID 72 (D): HA 4.439 4.439 4.624 -0.185 RESID 72 (D): CA 52.451 52.451 52.941 -0.490 RESID 72 (D): CB 42.251 42.251 42.712 -0.461 RESID 72 (D): H 7.360 7.360 7.533 -0.173 RESID 73 (L): N 120.275 120.275 119.187 1.088 RESID 73 (L): HA 3.912 3.912 3.989 -0.077 RESID 73 (L): CA 58.090 58.090 58.149 -0.059 RESID 73 (L): CB 42.519 42.519 42.547 -0.028 RESID 73 (L): H 9.970 9.970 8.290 1.680 RESID 74 (N): N 119.475 119.475 116.625 2.850 RESID 74 (N): HA 4.402 4.402 4.365 0.037 RESID 74 (N): CA 56.228 56.228 56.192 0.036 RESID 74 (N): CB 37.531 37.531 38.286 -0.755 RESID 74 (N): H 7.879 7.879 8.341 -0.462 RESID 75 (A): N 125.108 125.108 123.992 1.116 RESID 75 (A): HA 4.096 4.096 4.079 0.017 RESID 75 (A): CA 55.365 55.365 54.989 0.376 RESID 75 (A): CB 18.549 18.549 18.722 -0.173 RESID 75 (A): H 8.940 8.940 7.394 1.546 RESID 76 (I): N 119.521 119.521 118.306 1.215 RESID 76 (I): HA 3.605 3.605 3.599 0.006 RESID 76 (I): CA 65.196 65.196 64.891 0.305 RESID 76 (I): CB 38.953 38.953 37.344 1.609 RESID 76 (I): H 8.373 8.373 8.174 0.199 RESID 77 (S): N 114.069 114.069 116.912 -2.843 RESID 77 (S): HA 3.876 3.876 3.991 -0.115 RESID 77 (S): CA 62.645 62.645 62.173 0.472 RESID 77 (S): CB 62.871 62.871 62.951 -0.080 RESID 77 (S): H 8.229 8.229 8.227 0.002 RESID 78 (R): N 121.691 121.691 119.307 2.384 RESID 78 (R): HA 4.127 4.127 4.245 -0.118 RESID 78 (R): CA 59.317 59.317 58.139 1.178 RESID 78 (R): CB 29.779 29.779 29.584 0.195 RESID 78 (R): H 8.066 8.066 7.718 0.348 RESID 79 (T): N 119.001 119.001 116.389 2.612 RESID 79 (T): HA 4.522 4.522 4.357 0.165 RESID 79 (T): CA 68.228 68.228 66.278 1.950 RESID 79 (T): CB 67.245 67.245 68.788 -1.543 RESID 79 (T): H 8.358 8.358 7.587 0.771 RESID 80 (V): N 120.664 120.664 121.918 -1.254 RESID 80 (V): HA 3.339 3.339 3.815 -0.476 RESID 80 (V): CA 67.555 67.555 65.127 2.428 RESID 80 (V): CB 31.461 31.461 31.501 -0.040 RESID 80 (V): H 8.242 8.242 8.145 0.097 RESID 81 (E): N 118.095 118.095 118.893 -0.798 RESID 81 (E): HA 3.942 3.942 3.933 0.009 RESID 81 (E): CA 59.657 59.657 59.658 -0.001 RESID 81 (E): CB 29.806 29.806 29.346 0.459 RESID 81 (E): H 8.299 8.299 8.372 -0.073 RESID 82 (Q): N 119.961 119.961 118.280 1.681 RESID 82 (Q): HA 4.113 4.113 4.101 0.012 RESID 82 (Q): CA 58.915 58.915 58.576 0.339 RESID 82 (Q): CB 28.118 28.118 28.380 -0.262 RESID 82 (Q): H 8.436 8.436 7.638 0.798 RESID 83 (L): N 119.917 119.917 121.146 -1.229 RESID 83 (L): HA 4.073 4.073 3.959 0.114 RESID 83 (L): CA 57.370 57.370 57.499 -0.129 RESID 83 (L): CB 41.645 41.645 41.667 -0.022 RESID 83 (L): H 8.135 8.135 7.612 0.523 RESID 84 (K): N 121.078 121.078 118.677 2.401 RESID 84 (K): HA 3.950 3.950 3.961 -0.011 RESID 84 (K): CA 59.323 59.323 59.598 -0.275 RESID 84 (K): CB 32.272 32.272 31.683 0.589 RESID 84 (K): H 8.375 8.375 7.667 0.708 RESID 85 (A): N 122.166 122.166 121.614 0.552 RESID 85 (A): HA 4.191 4.191 4.231 -0.040 RESID 85 (A): CA 54.383 54.383 54.660 -0.277 RESID 85 (A): CB 18.148 18.148 18.117 0.031 RESID 85 (A): H 7.838 7.838 7.330 0.508 RESID 86 (E): N 117.844 117.844 117.142 0.702 RESID 86 (E): HA 4.115 4.115 4.194 -0.079 RESID 86 (E): CA 58.507 58.507 57.708 0.799 RESID 86 (E): CB 29.855 29.855 29.474 0.382 RESID 86 (E): H 8.052 8.052 8.315 -0.263 RESID 87 (S): N 114.813 114.813 114.568 0.245 RESID 87 (S): HA 4.359 4.359 4.374 -0.015 RESID 87 (S): CA 59.758 59.758 59.769 -0.011 RESID 87 (S): CB 63.477 63.477 63.560 -0.083 RESID 87 (S): H 7.907 7.907 8.100 -0.193 RESID 88 (A): N 124.300 124.300 123.652 0.648 RESID 88 (A): HA 4.282 4.282 4.283 -0.001 RESID 88 (A): CA 53.054 53.054 52.138 0.916 RESID 88 (A): CB 18.741 18.741 19.534 -0.793 RESID 88 (A): H 7.816 7.816 7.185 0.631 RESID 89 (L): N 119.440 119.440 113.715 5.725 RESID 89 (L): HA 4.219 4.219 4.373 -0.154 RESID 89 (L): CA 55.647 55.647 55.565 0.082 RESID 89 (L): CB 42.164 42.164 40.888 1.276 RESID 89 (L): H 7.762 7.762 8.117 -0.355 N HA C CA CB H RESID 3 (G): 1.778 ----- ----- 1.584 ----- 0.739 RESID 4 (E): 0.046 0.147 ----- -0.158 0.363 -0.436 RESID 5 (E): 1.000 0.001 ----- -0.516 0.491 -0.379 RESID 6 (V): 1.956 -0.092 ----- 1.064 0.528 0.178 RESID 7 (K): -0.065 -0.189 ----- 0.908 -0.004 0.611 RESID 8 (E): -1.627 0.085 ----- -0.277 -0.060 0.161 RESID 9 (K): -0.249 -0.032 ----- 0.832 0.267 0.033 RESID 10 (I): -0.165 0.234 ----- 1.476 0.830 0.530 RESID 11 (R): 1.628 -0.509 ----- 2.386 0.897 1.131 RESID 12 (R): -4.165 -0.125 ----- 0.457 0.058 -0.193 RESID 13 (Y): -1.068 -0.040 ----- 1.046 0.689 -0.061 RESID 14 (I): -0.214 -0.137 ----- 1.467 1.076 0.919 RESID 15 (M): -0.976 -0.219 ----- 2.069 1.586 0.545 RESID 16 (E): -0.823 -0.122 ----- -0.033 0.427 0.323 RESID 17 (D): 0.884 -0.103 ----- -0.096 0.203 0.372 RESID 18 (L): -4.842 0.432 ----- -1.151 -0.059 -0.375 RESID 19 (I): 4.394 0.051 ----- 1.687 -0.501 -0.170 RESID 20 (G): 1.698 ----- ----- 0.091 ----- 0.840 RESID 21 (P): ----- -0.016 ----- 0.731 -0.350 ----- RESID 22 (S): -1.483 -0.175 ----- 2.118 0.396 0.387 RESID 23 (A): -2.146 -0.273 ----- 1.484 -1.395 -0.070 RESID 24 (K): 0.538 -0.308 ----- 0.680 0.622 -0.250 RESID 25 (E): -2.962 0.145 ----- -1.614 0.630 -0.489 RESID 26 (D): -1.177 0.189 ----- -2.991 0.448 -0.533 RESID 27 (E): 2.408 -0.300 ----- -0.287 0.473 -0.070 RESID 28 (L): 0.033 0.442 ----- -1.196 0.777 0.324 RESID 29 (D): 4.562 0.114 ----- -0.410 -0.121 1.094 RESID 30 (D): 1.305 -0.079 ----- 0.803 -1.089 -0.047 RESID 31 (Q): -6.882 0.329 ----- -1.943 0.774 0.297 RESID 32 (T): 5.836 -0.270 ----- 1.397 0.820 0.263 RESID 33 (P): ----- 0.237 ----- -1.079 -2.148 ----- RESID 34 (L): -0.446 -0.134 ----- 0.024 0.923 -0.752 RESID 35 (L): -0.884 0.187 ----- -0.982 0.636 0.559 RESID 36 (E): 1.300 -0.097 ----- -0.091 -0.103 -0.570 RESID 37 (W): -2.549 0.128 ----- -1.230 -0.193 0.387 RESID 38 (G): -0.731 ----- ----- -0.063 ----- 0.153 RESID 39 (I): 2.250 -0.177 ----- 0.540 -0.119 -0.346 RESID 40 (L): -0.360 0.103 ----- -1.361 -1.807 -0.095 RESID 41 (N): -1.936 -0.202 ----- -2.110 -1.500 -0.113 RESID 42 (S): -0.111 -0.607 ----- 3.467 1.485 1.148 RESID 43 (M): 0.571 0.501 ----- -1.078 1.424 -0.389 RESID 44 (N): -0.561 0.168 ----- -1.479 0.483 -0.061 RESID 45 (I): 2.511 -0.060 ----- 0.852 0.556 0.943 RESID 46 (V): 2.828 -0.117 ----- 0.327 0.193 -0.142 RESID 47 (K): -0.648 -0.293 ----- 1.720 0.105 -0.268 RESID 48 (L): -1.168 0.017 ----- -0.384 0.368 0.164 RESID 49 (M): 0.616 -0.194 ----- 0.529 0.737 1.032 RESID 50 (V): 4.220 -0.243 ----- 1.406 0.180 0.652 RESID 51 (Y): -0.066 0.114 ----- -0.615 -0.428 0.204 RESID 52 (I): -0.243 -0.369 ----- 0.395 0.723 0.219 RESID 53 (R): 1.601 -0.096 ----- -0.046 0.237 -0.343 RESID 54 (D): 1.174 -0.122 ----- 0.415 -0.905 1.086 RESID 55 (E): -1.596 0.137 ----- -1.290 -0.340 0.655 RESID 56 (M): -2.678 0.033 ----- 0.266 0.720 -0.360 RESID 57 (G): 1.774 ----- ----- 1.003 ----- -0.600 RESID 58 (V): -2.563 -0.037 ----- -0.320 0.420 -0.416 RESID 59 (S): -0.575 -0.120 ----- 0.214 -0.589 0.232 RESID 60 (I): -1.138 -0.243 ----- -1.261 0.888 -0.150 RESID 61 (P): ----- -0.106 ----- 0.073 -0.171 ----- RESID 62 (S): ----- -0.100 ----- 0.091 -0.116 ----- RESID 63 (T): -5.844 -0.009 ----- -1.329 0.910 -0.838 RESID 64 (H): 6.541 0.175 ----- 2.735 -0.208 0.447 RESID 65 (I): -4.707 0.046 ----- 0.571 0.478 -0.152 RESID 66 (T): -5.549 0.047 ----- -0.795 -0.914 -0.037 RESID 67 (G): 0.630 ----- ----- 0.516 ----- -0.086 RESID 68 (K): -1.140 -0.191 ----- -0.024 0.368 -0.056 RESID 69 (Y): -3.980 -0.146 ----- -1.677 -0.643 -0.761 RESID 70 (F): -1.943 0.116 ----- -1.974 1.809 -0.838 RESID 71 (K): -6.082 -0.215 ----- 0.213 0.026 -0.898 RESID 72 (D): -1.008 -0.185 ----- -0.490 -0.461 -0.173 RESID 73 (L): 1.088 -0.077 ----- -0.059 -0.028 1.680 RESID 74 (N): 2.850 0.037 ----- 0.036 -0.755 -0.462 RESID 75 (A): 1.116 0.017 ----- 0.376 -0.173 1.546 RESID 76 (I): 1.215 0.006 ----- 0.305 1.609 0.199 RESID 77 (S): -2.843 -0.115 ----- 0.472 -0.080 0.002 RESID 78 (R): 2.384 -0.118 ----- 1.178 0.195 0.348 RESID 79 (T): 2.612 0.165 ----- 1.950 -1.543 0.771 RESID 80 (V): -1.254 -0.476 ----- 2.428 -0.040 0.097 RESID 81 (E): -0.798 0.009 ----- -0.001 0.459 -0.073 RESID 82 (Q): 1.681 0.012 ----- 0.339 -0.262 0.798 RESID 83 (L): -1.229 0.114 ----- -0.129 -0.022 0.523 RESID 84 (K): 2.401 -0.011 ----- -0.275 0.589 0.708 RESID 85 (A): 0.552 -0.040 ----- -0.277 0.031 0.508 RESID 86 (E): 0.702 -0.079 ----- 0.799 0.382 -0.263 RESID 87 (S): 0.245 -0.015 ----- -0.011 -0.083 -0.193 RESID 88 (A): 0.648 -0.001 ----- 0.916 -0.793 0.631 RESID 89 (L): 5.725 -0.154 ----- 0.082 1.276 -0.355 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 83 Average Difference: 0.074 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 93 Average Difference: 0.023 +/- 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: 1.172 ppm Count: 88 Average Difference: -0.167 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 83 Average Difference: -0.152 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 83 Average Difference: -0.139 +/- 0.556 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.703 4.703 4.797 -0.094 RESID 2 (D): CA 54.038 54.038 53.460 0.578 RESID 2 (D): CB 41.540 41.540 42.995 -1.455 RESID 3 (G): N 109.391 109.391 108.421 0.970 RESID 3 (G): CA 46.637 46.637 46.975 -0.338 RESID 3 (G): H 8.713 8.713 8.500 0.213 RESID 4 (E): N 120.625 120.625 119.512 1.113 RESID 4 (E): HA 4.200 4.200 3.999 0.201 RESID 4 (E): CA 58.109 58.109 59.490 -1.381 RESID 4 (E): CB 29.787 29.787 28.889 0.898 RESID 4 (E): H 8.276 8.276 8.904 -0.628 RESID 5 (E): N 121.687 121.687 119.691 1.996 RESID 5 (E): HA 4.174 4.174 4.092 0.082 RESID 5 (E): CA 58.620 58.620 58.967 -0.347 RESID 5 (E): CB 29.819 29.819 28.987 0.832 RESID 5 (E): H 8.253 8.253 7.587 0.666 RESID 6 (V): N 120.224 120.224 119.915 0.309 RESID 6 (V): HA 3.592 3.592 3.733 -0.141 RESID 6 (V): CA 66.608 66.608 65.276 1.332 RESID 6 (V): CB 32.019 32.019 31.843 0.176 RESID 6 (V): H 8.141 8.141 7.442 0.699 RESID 7 (K): N 118.695 118.695 119.517 -0.822 RESID 7 (K): HA 3.773 3.773 3.827 -0.054 RESID 7 (K): CA 60.822 60.822 60.512 0.310 RESID 7 (K): CB 32.270 32.270 31.869 0.401 RESID 7 (K): H 8.094 8.094 7.888 0.206 RESID 8 (E): N 117.160 117.160 119.216 -2.056 RESID 8 (E): HA 4.173 4.173 4.028 0.145 RESID 8 (E): CA 58.823 58.823 59.334 -0.510 RESID 8 (E): CB 29.145 29.145 29.372 -0.227 RESID 8 (E): H 7.872 7.872 7.885 -0.013 RESID 9 (K): N 119.680 119.680 118.518 1.162 RESID 9 (K): HA 4.073 4.073 4.075 -0.002 RESID 9 (K): CA 59.881 59.881 59.436 0.445 RESID 9 (K): CB 32.425 32.425 32.329 0.096 RESID 9 (K): H 8.099 8.099 7.338 0.761 RESID 10 (I): N 119.485 119.485 119.494 -0.009 RESID 10 (I): HA 3.707 3.707 3.550 0.157 RESID 10 (I): CA 65.313 65.313 63.692 1.621 RESID 10 (I): CB 37.492 37.492 36.666 0.826 RESID 10 (I): H 8.206 8.206 8.235 -0.029 RESID 11 (R): N 121.174 121.174 119.811 1.363 RESID 11 (R): HA 3.607 3.607 4.155 -0.548 RESID 11 (R): CA 60.538 60.538 58.287 2.251 RESID 11 (R): CB 30.469 30.469 29.695 0.774 RESID 11 (R): H 8.842 8.842 7.434 1.408 RESID 12 (R): N 116.572 116.572 119.882 -3.310 RESID 12 (R): HA 3.939 3.939 4.084 -0.145 RESID 12 (R): CA 59.128 59.128 58.583 0.545 RESID 12 (R): CB 29.488 29.488 29.474 0.014 RESID 12 (R): H 8.120 8.120 8.467 -0.347 RESID 13 (Y): N 120.022 120.022 120.945 -0.923 RESID 13 (Y): HA 4.045 4.045 4.179 -0.134 RESID 13 (Y): CA 61.862 61.862 61.491 0.371 RESID 13 (Y): CB 38.450 38.450 37.776 0.674 RESID 13 (Y): H 7.742 7.742 8.026 -0.284 RESID 14 (I): N 117.773 117.773 118.327 -0.554 RESID 14 (I): HA 3.231 3.231 3.321 -0.090 RESID 14 (I): CA 65.782 65.782 65.082 0.700 RESID 14 (I): CB 37.783 37.783 37.709 0.074 RESID 14 (I): H 8.460 8.460 7.112 1.348 RESID 15 (M): N 116.188 116.188 117.950 -1.762 RESID 15 (M): HA 3.937 3.937 4.076 -0.139 RESID 15 (M): CA 59.310 59.310 56.987 2.323 RESID 15 (M): CB 32.886 32.886 30.844 2.042 RESID 15 (M): H 8.256 8.256 7.773 0.483 RESID 16 (E): N 116.424 116.424 118.357 -1.933 RESID 16 (E): HA 3.978 3.978 4.168 -0.190 RESID 16 (E): CA 58.739 58.739 58.848 -0.109 RESID 16 (E): CB 30.097 30.097 29.707 0.390 RESID 16 (E): H 8.618 8.618 8.360 0.258 RESID 17 (D): N 116.993 116.993 118.075 -1.082 RESID 17 (D): HA 4.591 4.591 4.541 0.050 RESID 17 (D): CA 55.448 55.448 56.218 -0.770 RESID 17 (D): CB 42.633 42.633 41.279 1.353 RESID 17 (D): H 8.109 8.109 7.732 0.377 RESID 18 (L): N 115.680 115.680 120.114 -4.434 RESID 18 (L): HA 4.484 4.484 4.081 0.403 RESID 18 (L): CA 56.053 56.053 57.010 -0.957 RESID 18 (L): CB 41.055 41.055 41.133 -0.078 RESID 18 (L): H 7.148 7.148 7.533 -0.385 RESID 19 (I): N 120.752 120.752 116.810 3.942 RESID 19 (I): HA 3.968 3.968 3.998 -0.030 RESID 19 (I): CA 63.773 63.773 61.763 2.010 RESID 19 (I): CB 37.956 37.956 38.937 -0.981 RESID 19 (I): H 8.019 8.019 8.203 -0.184 RESID 20 (G): N 108.656 108.656 106.728 1.928 RESID 20 (G): CA 44.549 44.549 44.586 -0.037 RESID 20 (G): H 8.119 8.119 7.728 0.391 RESID 21 (P): HA 4.379 4.379 4.424 -0.045 RESID 21 (P): CA 64.363 64.363 63.942 0.421 RESID 21 (P): CB 31.995 31.995 31.852 0.143 RESID 22 (S): N 114.216 114.216 116.099 -1.883 RESID 22 (S): HA 4.391 4.391 4.567 -0.176 RESID 22 (S): CA 58.868 58.868 57.605 1.263 RESID 22 (S): CB 63.563 63.563 63.099 0.464 RESID 22 (S): H 8.277 8.277 8.179 0.098 RESID 23 (A): N 125.173 125.173 124.212 0.961 RESID 23 (A): HA 4.247 4.247 4.235 0.012 RESID 23 (A): CA 52.769 52.769 52.098 0.671 RESID 23 (A): CB 19.303 19.303 19.785 -0.482 RESID 23 (A): H 8.041 8.041 7.346 0.695 RESID 24 (K): N 120.879 120.879 120.572 0.307 RESID 24 (K): HA 4.342 4.342 4.580 -0.238 RESID 24 (K): CA 55.878 55.878 55.111 0.767 RESID 24 (K): CB 33.158 33.158 33.026 0.132 RESID 24 (K): H 8.308 8.308 8.297 0.011 RESID 25 (E): N 121.217 121.217 124.658 -3.441 RESID 25 (E): HA 4.104 4.104 4.018 0.086 RESID 25 (E): CA 57.857 57.857 58.479 -0.622 RESID 25 (E): CB 29.752 29.752 28.790 0.962 RESID 25 (E): H 8.569 8.569 8.990 -0.421 RESID 26 (D): N 117.118 117.118 119.940 -2.822 RESID 26 (D): HA 4.566 4.566 4.379 0.187 RESID 26 (D): CA 54.021 54.021 56.419 -2.398 RESID 26 (D): CB 40.687 40.687 40.544 0.143 RESID 26 (D): H 8.133 8.133 8.672 -0.539 RESID 27 (E): N 118.961 118.961 116.092 2.869 RESID 27 (E): HA 4.235 4.235 4.227 0.008 RESID 27 (E): CA 56.646 56.646 56.686 -0.040 RESID 27 (E): CB 30.661 30.661 29.855 0.806 RESID 27 (E): H 7.854 7.854 8.516 -0.662 RESID 28 (L): N 121.737 121.737 122.872 -1.135 RESID 28 (L): HA 4.558 4.558 4.130 0.428 RESID 28 (L): CA 54.446 54.446 55.412 -0.966 RESID 28 (L): CB 43.272 43.272 40.981 2.291 RESID 28 (L): H 7.668 7.668 7.236 0.432 RESID 29 (D): N 126.728 126.728 124.821 1.907 RESID 29 (D): HA 4.813 4.813 4.729 0.084 RESID 29 (D): CA 52.808 52.808 53.039 -0.231 RESID 29 (D): CB 43.104 43.104 44.306 -1.202 RESID 29 (D): H 8.945 8.945 7.973 0.972 RESID 30 (D): N 120.298 120.298 119.093 1.205 RESID 30 (D): HA 4.244 4.244 4.429 -0.185 RESID 30 (D): CA 57.353 57.353 56.424 0.929 RESID 30 (D): CB 40.143 40.143 41.546 -1.403 RESID 30 (D): H 8.493 8.493 8.552 -0.059 RESID 31 (Q): N 111.146 111.146 115.712 -4.566 RESID 31 (Q): HA 4.580 4.580 4.761 -0.181 RESID 31 (Q): CA 54.449 54.449 55.198 -0.749 RESID 31 (Q): CB 30.030 30.030 29.546 0.484 RESID 31 (Q): H 8.231 8.231 7.988 0.243 RESID 32 (T): N 123.365 123.365 116.845 6.520 RESID 32 (T): HA 3.851 3.851 4.375 -0.524 RESID 32 (T): CA 62.779 62.779 59.987 2.792 RESID 32 (T): CB 69.835 69.835 68.977 0.858 RESID 32 (T): H 7.657 7.657 7.687 -0.030 RESID 33 (P): HA 4.827 4.827 4.989 -0.162 RESID 33 (P): CA 61.776 61.776 62.803 -1.027 RESID 33 (P): CB 29.884 29.884 31.738 -1.854 RESID 34 (L): N 126.593 126.593 126.686 -0.093 RESID 34 (L): HA 3.820 3.820 3.966 -0.146 RESID 34 (L): CA 57.775 57.775 57.364 0.411 RESID 34 (L): CB 42.523 42.523 41.727 0.796 RESID 34 (L): H 7.977 7.977 8.715 -0.738 RESID 35 (L): N 117.797 117.797 118.990 -1.193 RESID 35 (L): HA 4.514 4.514 4.105 0.409 RESID 35 (L): CA 56.542 56.542 57.697 -1.155 RESID 35 (L): CB 41.282 41.282 40.683 0.599 RESID 35 (L): H 8.186 8.186 7.707 0.479 RESID 36 (E): N 121.387 121.387 119.869 1.518 RESID 36 (E): HA 4.108 4.108 4.151 -0.043 RESID 36 (E): CA 59.084 59.084 59.180 -0.096 RESID 36 (E): CB 29.515 29.515 29.463 0.052 RESID 36 (E): H 7.856 7.856 8.408 -0.552 RESID 37 (W): N 115.386 115.386 118.170 -2.784 RESID 37 (W): HA 4.935 4.935 4.750 0.185 RESID 37 (W): CA 56.067 56.067 57.245 -1.178 RESID 37 (W): CB 29.021 29.021 29.359 -0.338 RESID 37 (W): H 8.167 8.167 7.660 0.507 RESID 38 (G): N 106.787 106.787 107.713 -0.926 RESID 38 (G): CA 46.211 46.211 46.363 -0.152 RESID 38 (G): H 7.699 7.699 7.730 -0.031 RESID 39 (I): N 120.588 120.588 118.574 2.014 RESID 39 (I): HA 3.754 3.754 3.850 -0.096 RESID 39 (I): CA 63.883 63.883 63.813 0.070 RESID 39 (I): CB 38.526 38.526 38.582 -0.056 RESID 39 (I): H 7.681 7.681 8.079 -0.398 RESID 40 (L): N 115.099 115.099 119.954 -4.855 RESID 40 (L): HA 4.917 4.917 4.810 0.107 RESID 40 (L): CA 52.268 52.268 53.640 -1.372 RESID 40 (L): CB 43.163 43.163 41.807 1.356 RESID 40 (L): H 7.307 7.307 7.288 0.019 RESID 41 (N): N 117.194 117.194 122.301 -5.107 RESID 41 (N): HA 4.586 4.586 4.878 -0.292 RESID 41 (N): CA 51.909 51.909 52.369 -0.460 RESID 41 (N): CB 39.768 39.768 42.073 -2.305 RESID 41 (N): H 8.416 8.416 8.493 -0.077 RESID 42 (S): N 113.273 113.273 116.718 -3.445 RESID 42 (S): HA 4.101 4.101 4.501 -0.400 RESID 42 (S): CA 61.028 61.028 60.080 0.948 RESID 42 (S): CB 65.688 65.688 62.408 3.280 RESID 42 (S): H 9.113 9.113 8.578 0.535 RESID 43 (M): N 118.824 118.824 116.484 2.340 RESID 43 (M): HA 4.439 4.439 4.702 -0.263 RESID 43 (M): CA 57.210 57.210 56.193 1.017 RESID 43 (M): CB 32.468 32.468 32.915 -0.447 RESID 43 (M): H 8.265 8.265 7.846 0.419 RESID 44 (N): N 117.935 117.935 116.274 1.661 RESID 44 (N): HA 4.676 4.676 4.848 -0.172 RESID 44 (N): CA 53.901 53.901 53.551 0.350 RESID 44 (N): CB 38.401 38.401 39.961 -1.560 RESID 44 (N): H 8.305 8.305 8.027 0.278 RESID 45 (I): N 122.219 122.219 122.111 0.108 RESID 45 (I): HA 3.771 3.771 3.848 -0.077 RESID 45 (I): CA 64.794 64.794 64.320 0.474 RESID 45 (I): CB 37.720 37.720 37.989 -0.269 RESID 45 (I): H 8.413 8.413 8.201 0.212 RESID 46 (V): N 120.187 120.187 118.910 1.277 RESID 46 (V): HA 3.701 3.701 3.771 -0.070 RESID 46 (V): CA 66.237 66.237 65.967 0.270 RESID 46 (V): CB 31.282 31.282 31.052 0.230 RESID 46 (V): H 7.375 7.375 8.268 -0.893 RESID 47 (K): N 118.554 118.554 119.356 -0.802 RESID 47 (K): HA 4.010 4.010 4.243 -0.233 RESID 47 (K): CA 59.961 59.961 58.867 1.094 RESID 47 (K): CB 32.080 32.080 31.969 0.111 RESID 47 (K): H 7.202 7.202 7.459 -0.257 RESID 48 (L): N 119.974 119.974 120.294 -0.320 RESID 48 (L): HA 4.258 4.258 4.309 -0.051 RESID 48 (L): CA 57.647 57.647 57.770 -0.124 RESID 48 (L): CB 41.635 41.635 41.244 0.391 RESID 48 (L): H 7.819 7.819 7.400 0.419 RESID 49 (M): N 118.141 118.141 118.449 -0.308 RESID 49 (M): HA 3.921 3.921 4.169 -0.248 RESID 49 (M): CA 60.269 60.269 59.808 0.461 RESID 49 (M): CB 33.073 33.073 32.420 0.653 RESID 49 (M): H 8.568 8.568 7.543 1.025 RESID 50 (V): N 122.433 122.433 117.848 4.585 RESID 50 (V): HA 3.498 3.498 3.805 -0.307 RESID 50 (V): CA 67.110 67.110 65.065 2.045 RESID 50 (V): CB 31.566 31.566 31.800 -0.234 RESID 50 (V): H 8.241 8.241 7.683 0.558 RESID 51 (Y): N 121.373 121.373 121.264 0.109 RESID 51 (Y): HA 4.104 4.104 3.976 0.128 RESID 51 (Y): CA 61.850 61.850 62.459 -0.609 RESID 51 (Y): CB 38.107 38.107 38.526 -0.420 RESID 51 (Y): H 7.752 7.752 7.637 0.115 RESID 52 (I): N 118.393 118.393 117.347 1.046 RESID 52 (I): HA 3.290 3.290 3.719 -0.429 RESID 52 (I): CA 65.470 65.470 64.880 0.590 RESID 52 (I): CB 38.549 38.549 37.689 0.860 RESID 52 (I): H 8.402 8.402 8.425 -0.023 RESID 53 (R): N 121.409 121.409 120.083 1.326 RESID 53 (R): HA 3.921 3.921 4.108 -0.187 RESID 53 (R): CA 59.481 59.481 59.397 0.084 RESID 53 (R): CB 30.291 30.291 30.108 0.183 RESID 53 (R): H 7.845 7.845 7.714 0.131 RESID 54 (D): N 120.002 120.002 118.824 1.178 RESID 54 (D): HA 4.319 4.319 4.470 -0.151 RESID 54 (D): CA 57.041 57.041 56.509 0.532 RESID 54 (D): CB 40.044 40.044 41.108 -1.063 RESID 54 (D): H 8.754 8.754 7.756 0.998 RESID 55 (E): N 117.526 117.526 118.812 -1.286 RESID 55 (E): HA 4.238 4.238 4.182 0.056 RESID 55 (E): CA 56.850 56.850 58.020 -1.170 RESID 55 (E): CB 29.347 29.347 30.047 -0.701 RESID 55 (E): H 8.689 8.689 8.026 0.663 RESID 56 (M): N 113.939 113.939 116.732 -2.793 RESID 56 (M): HA 4.563 4.563 4.623 -0.060 RESID 56 (M): CA 55.501 55.501 55.303 0.198 RESID 56 (M): CB 34.083 34.083 34.774 -0.691 RESID 56 (M): H 7.483 7.483 7.858 -0.375 RESID 57 (G): N 107.886 107.886 108.710 -0.824 RESID 57 (G): CA 46.518 46.518 45.466 1.052 RESID 57 (G): H 7.285 7.285 7.957 -0.672 RESID 58 (V): N 116.975 116.975 121.544 -4.569 RESID 58 (V): HA 4.298 4.298 4.301 -0.003 RESID 58 (V): CA 60.349 60.349 60.857 -0.508 RESID 58 (V): CB 34.850 34.850 32.276 2.574 RESID 58 (V): H 6.970 6.970 7.634 -0.664 RESID 59 (S): N 122.225 122.225 120.840 1.385 RESID 59 (S): HA 4.452 4.452 4.618 -0.166 RESID 59 (S): CA 56.717 56.717 56.775 -0.058 RESID 59 (S): CB 63.079 63.079 64.795 -1.716 RESID 59 (S): H 8.617 8.617 8.352 0.265 RESID 60 (I): N 128.255 128.255 124.341 3.914 RESID 60 (I): HA 4.014 4.014 4.415 -0.401 RESID 60 (I): CA 58.240 58.240 57.964 0.276 RESID 60 (I): CB 38.181 38.181 36.977 1.204 RESID 60 (I): H 8.283 8.283 8.361 -0.078 RESID 61 (P): HA 4.497 4.497 4.633 -0.136 RESID 61 (P): CA 62.319 62.319 62.079 0.240 RESID 61 (P): CB 32.455 32.455 32.297 0.159 RESID 62 (S): HA 4.050 4.050 4.227 -0.177 RESID 62 (S): CA 61.431 61.431 61.041 0.390 RESID 62 (S): CB 62.568 62.568 62.683 -0.115 RESID 63 (T): N 109.974 109.974 115.819 -5.845 RESID 63 (T): HA 4.080 4.080 4.265 -0.185 RESID 63 (T): CA 62.886 62.886 63.343 -0.457 RESID 63 (T): CB 69.356 69.356 68.683 0.673 RESID 63 (T): H 7.299 7.299 8.047 -0.748 RESID 64 (H): N 121.991 121.991 116.833 5.158 RESID 64 (H): HA 4.485 4.485 4.981 -0.496 RESID 64 (H): CA 56.238 56.238 53.285 2.953 RESID 64 (H): CB 29.810 29.810 29.731 0.079 RESID 64 (H): H 8.133 8.133 7.581 0.552 RESID 65 (I): N 118.210 118.210 122.334 -4.124 RESID 65 (I): HA 4.166 4.166 4.358 -0.192 RESID 65 (I): CA 60.571 60.571 60.345 0.226 RESID 65 (I): CB 35.627 35.627 35.258 0.368 RESID 65 (I): H 7.200 7.200 7.431 -0.231 RESID 66 (T): N 114.063 114.063 120.838 -6.775 RESID 66 (T): HA 4.587 4.587 4.645 -0.058 RESID 66 (T): CA 59.881 59.881 60.221 -0.340 RESID 66 (T): CB 70.649 70.649 71.477 -0.828 RESID 66 (T): H 7.873 7.873 7.893 -0.020 RESID 67 (G): N 109.409 109.409 109.512 -0.103 RESID 67 (G): CA 47.200 47.200 46.967 0.234 RESID 67 (G): H 8.698 8.698 8.761 -0.063 RESID 68 (K): N 118.675 118.675 119.377 -0.702 RESID 68 (K): HA 3.848 3.848 3.946 -0.098 RESID 68 (K): CA 58.537 58.537 58.299 0.238 RESID 68 (K): CB 32.307 32.307 31.874 0.433 RESID 68 (K): H 7.962 7.962 7.694 0.268 RESID 69 (Y): N 115.372 115.372 116.023 -0.651 RESID 69 (Y): HA 4.212 4.212 4.432 -0.220 RESID 69 (Y): CA 59.126 59.126 58.892 0.234 RESID 69 (Y): CB 38.559 38.559 39.135 -0.576 RESID 69 (Y): H 6.844 6.844 7.383 -0.539 RESID 70 (F): N 112.395 112.395 116.295 -3.900 RESID 70 (F): HA 4.624 4.624 4.596 0.028 RESID 70 (F): CA 56.990 56.990 59.114 -2.124 RESID 70 (F): CB 40.268 40.268 39.220 1.048 RESID 70 (F): H 7.369 7.369 7.918 -0.548 RESID 71 (K): N 113.617 113.617 120.105 -6.488 RESID 71 (K): HA 3.873 3.873 3.973 -0.100 RESID 71 (K): CA 59.617 59.617 59.593 0.025 RESID 71 (K): CB 33.055 33.055 32.881 0.174 RESID 71 (K): H 6.933 6.933 7.884 -0.951 RESID 72 (D): N 110.487 110.487 113.013 -2.526 RESID 72 (D): HA 4.439 4.439 5.094 -0.655 RESID 72 (D): CA 52.451 52.451 52.798 -0.347 RESID 72 (D): CB 42.251 42.251 44.030 -1.779 RESID 72 (D): H 7.360 7.360 7.603 -0.243 RESID 73 (L): N 120.275 120.275 121.592 -1.317 RESID 73 (L): HA 3.912 3.912 4.268 -0.356 RESID 73 (L): CA 58.090 58.090 57.232 0.858 RESID 73 (L): CB 42.519 42.519 42.587 -0.068 RESID 73 (L): H 9.970 9.970 8.201 1.769 RESID 74 (N): N 119.475 119.475 118.142 1.333 RESID 74 (N): HA 4.402 4.402 4.398 0.004 RESID 74 (N): CA 56.228 56.228 56.190 0.039 RESID 74 (N): CB 37.531 37.531 37.581 -0.050 RESID 74 (N): H 7.879 7.879 7.700 0.179 RESID 75 (A): N 125.108 125.108 122.929 2.179 RESID 75 (A): HA 4.096 4.096 4.103 -0.007 RESID 75 (A): CA 55.365 55.365 54.650 0.715 RESID 75 (A): CB 18.549 18.549 18.480 0.069 RESID 75 (A): H 8.940 8.940 8.142 0.798 RESID 76 (I): N 119.521 119.521 118.423 1.098 RESID 76 (I): HA 3.605 3.605 3.797 -0.192 RESID 76 (I): CA 65.196 65.196 64.517 0.679 RESID 76 (I): CB 38.953 38.953 37.567 1.386 RESID 76 (I): H 8.373 8.373 7.588 0.785 RESID 77 (S): N 114.069 114.069 115.568 -1.499 RESID 77 (S): HA 3.876 3.876 4.148 -0.272 RESID 77 (S): CA 62.645 62.645 61.402 1.243 RESID 77 (S): CB 62.871 62.871 62.847 0.024 RESID 77 (S): H 8.229 8.229 8.233 -0.004 RESID 78 (R): N 121.691 121.691 120.475 1.216 RESID 78 (R): HA 4.127 4.127 4.264 -0.137 RESID 78 (R): CA 59.317 59.317 58.158 1.159 RESID 78 (R): CB 29.779 29.779 29.804 -0.025 RESID 78 (R): H 8.066 8.066 7.523 0.543 RESID 79 (T): N 119.001 119.001 117.979 1.022 RESID 79 (T): HA 4.522 4.522 4.001 0.521 RESID 79 (T): CA 68.228 68.228 67.015 1.213 RESID 79 (T): CB 67.245 67.245 68.409 -1.164 RESID 79 (T): H 8.358 8.358 7.977 0.381 RESID 80 (V): N 120.664 120.664 120.066 0.598 RESID 80 (V): HA 3.339 3.339 3.640 -0.301 RESID 80 (V): CA 67.555 67.555 65.904 1.651 RESID 80 (V): CB 31.461 31.461 31.729 -0.268 RESID 80 (V): H 8.242 8.242 8.182 0.060 RESID 81 (E): N 118.095 118.095 118.844 -0.749 RESID 81 (E): HA 3.942 3.942 3.950 -0.008 RESID 81 (E): CA 59.657 59.657 59.660 -0.003 RESID 81 (E): CB 29.806 29.806 29.256 0.550 RESID 81 (E): H 8.299 8.299 7.748 0.551 RESID 82 (Q): N 119.961 119.961 118.783 1.178 RESID 82 (Q): HA 4.113 4.113 4.095 0.018 RESID 82 (Q): CA 58.915 58.915 58.561 0.354 RESID 82 (Q): CB 28.118 28.118 28.322 -0.204 RESID 82 (Q): H 8.436 8.436 7.788 0.648 RESID 83 (L): N 119.917 119.917 120.561 -0.644 RESID 83 (L): HA 4.073 4.073 4.197 -0.124 RESID 83 (L): CA 57.370 57.370 57.337 0.033 RESID 83 (L): CB 41.645 41.645 41.554 0.091 RESID 83 (L): H 8.135 8.135 8.227 -0.092 RESID 84 (K): N 121.078 121.078 118.601 2.477 RESID 84 (K): HA 3.950 3.950 3.939 0.011 RESID 84 (K): CA 59.323 59.323 59.688 -0.365 RESID 84 (K): CB 32.272 32.272 32.019 0.253 RESID 84 (K): H 8.375 8.375 7.595 0.780 RESID 85 (A): N 122.166 122.166 121.791 0.375 RESID 85 (A): HA 4.191 4.191 4.136 0.055 RESID 85 (A): CA 54.383 54.383 54.681 -0.298 RESID 85 (A): CB 18.148 18.148 18.419 -0.271 RESID 85 (A): H 7.838 7.838 7.488 0.350 RESID 86 (E): N 117.844 117.844 116.364 1.480 RESID 86 (E): HA 4.115 4.115 4.240 -0.125 RESID 86 (E): CA 58.507 58.507 57.992 0.515 RESID 86 (E): CB 29.855 29.855 30.215 -0.360 RESID 86 (E): H 8.052 8.052 7.952 0.100 RESID 87 (S): N 114.813 114.813 114.425 0.388 RESID 87 (S): HA 4.359 4.359 4.396 -0.037 RESID 87 (S): CA 59.758 59.758 59.091 0.667 RESID 87 (S): CB 63.477 63.477 64.172 -0.695 RESID 87 (S): H 7.907 7.907 8.077 -0.170 RESID 88 (A): N 124.300 124.300 123.934 0.366 RESID 88 (A): HA 4.282 4.282 4.346 -0.064 RESID 88 (A): CA 53.054 53.054 51.999 1.055 RESID 88 (A): CB 18.741 18.741 19.590 -0.849 RESID 88 (A): H 7.816 7.816 7.486 0.330 RESID 89 (L): N 119.440 119.440 115.988 3.452 RESID 89 (L): HA 4.219 4.219 4.457 -0.238 RESID 89 (L): CA 55.647 55.647 55.058 0.589 RESID 89 (L): CB 42.164 42.164 41.812 0.352 RESID 89 (L): H 7.762 7.762 8.068 -0.306 N HA C CA CB H RESID 3 (G): 0.970 ----- ----- -0.338 ----- 0.213 RESID 4 (E): 1.113 0.201 ----- -1.381 0.898 -0.628 RESID 5 (E): 1.996 0.082 ----- -0.347 0.832 0.666 RESID 6 (V): 0.309 -0.141 ----- 1.332 0.176 0.699 RESID 7 (K): -0.822 -0.054 ----- 0.310 0.401 0.206 RESID 8 (E): -2.056 0.145 ----- -0.510 -0.227 -0.013 RESID 9 (K): 1.162 -0.002 ----- 0.445 0.096 0.761 RESID 10 (I): -0.009 0.157 ----- 1.621 0.826 -0.029 RESID 11 (R): 1.363 -0.548 ----- 2.251 0.774 1.408 RESID 12 (R): -3.310 -0.145 ----- 0.545 0.014 -0.347 RESID 13 (Y): -0.923 -0.134 ----- 0.371 0.674 -0.284 RESID 14 (I): -0.554 -0.090 ----- 0.700 0.074 1.348 RESID 15 (M): -1.762 -0.139 ----- 2.323 2.042 0.483 RESID 16 (E): -1.933 -0.190 ----- -0.109 0.390 0.258 RESID 17 (D): -1.082 0.050 ----- -0.770 1.353 0.377 RESID 18 (L): -4.434 0.403 ----- -0.957 -0.078 -0.385 RESID 19 (I): 3.942 -0.030 ----- 2.010 -0.981 -0.184 RESID 20 (G): 1.928 ----- ----- -0.037 ----- 0.391 RESID 21 (P): ----- -0.045 ----- 0.421 0.143 ----- RESID 22 (S): -1.883 -0.176 ----- 1.263 0.464 0.098 RESID 23 (A): 0.961 0.012 ----- 0.671 -0.482 0.695 RESID 24 (K): 0.307 -0.238 ----- 0.767 0.132 0.011 RESID 25 (E): -3.441 0.086 ----- -0.622 0.962 -0.421 RESID 26 (D): -2.822 0.187 ----- -2.398 0.143 -0.539 RESID 27 (E): 2.869 0.008 ----- -0.040 0.806 -0.662 RESID 28 (L): -1.135 0.428 ----- -0.966 2.291 0.432 RESID 29 (D): 1.907 0.084 ----- -0.231 -1.202 0.972 RESID 30 (D): 1.205 -0.185 ----- 0.929 -1.403 -0.059 RESID 31 (Q): -4.566 -0.181 ----- -0.749 0.484 0.243 RESID 32 (T): 6.520 -0.524 ----- 2.792 0.858 -0.030 RESID 33 (P): ----- -0.162 ----- -1.027 -1.854 ----- RESID 34 (L): -0.093 -0.146 ----- 0.411 0.796 -0.738 RESID 35 (L): -1.193 0.409 ----- -1.155 0.599 0.479 RESID 36 (E): 1.518 -0.043 ----- -0.096 0.052 -0.552 RESID 37 (W): -2.784 0.185 ----- -1.178 -0.338 0.507 RESID 38 (G): -0.926 ----- ----- -0.152 ----- -0.031 RESID 39 (I): 2.014 -0.096 ----- 0.070 -0.056 -0.398 RESID 40 (L): -4.855 0.107 ----- -1.372 1.356 0.019 RESID 41 (N): -5.107 -0.292 ----- -0.460 -2.305 -0.077 RESID 42 (S): -3.445 -0.400 ----- 0.948 3.280 0.535 RESID 43 (M): 2.340 -0.263 ----- 1.017 -0.447 0.419 RESID 44 (N): 1.661 -0.172 ----- 0.350 -1.560 0.278 RESID 45 (I): 0.108 -0.077 ----- 0.474 -0.269 0.212 RESID 46 (V): 1.277 -0.070 ----- 0.270 0.230 -0.893 RESID 47 (K): -0.802 -0.233 ----- 1.094 0.111 -0.257 RESID 48 (L): -0.320 -0.051 ----- -0.124 0.391 0.419 RESID 49 (M): -0.308 -0.248 ----- 0.461 0.653 1.025 RESID 50 (V): 4.585 -0.307 ----- 2.045 -0.234 0.558 RESID 51 (Y): 0.109 0.128 ----- -0.609 -0.420 0.115 RESID 52 (I): 1.046 -0.429 ----- 0.590 0.860 -0.023 RESID 53 (R): 1.326 -0.187 ----- 0.084 0.183 0.131 RESID 54 (D): 1.178 -0.151 ----- 0.532 -1.063 0.998 RESID 55 (E): -1.286 0.056 ----- -1.170 -0.701 0.663 RESID 56 (M): -2.793 -0.060 ----- 0.198 -0.691 -0.375 RESID 57 (G): -0.824 ----- ----- 1.052 ----- -0.672 RESID 58 (V): -4.569 -0.003 ----- -0.508 2.574 -0.664 RESID 59 (S): 1.385 -0.166 ----- -0.058 -1.716 0.265 RESID 60 (I): 3.914 -0.401 ----- 0.276 1.204 -0.078 RESID 61 (P): ----- -0.136 ----- 0.240 0.159 ----- RESID 62 (S): ----- -0.177 ----- 0.390 -0.115 ----- RESID 63 (T): -5.845 -0.185 ----- -0.457 0.673 -0.748 RESID 64 (H): 5.158 -0.496 ----- 2.953 0.079 0.552 RESID 65 (I): -4.124 -0.192 ----- 0.226 0.368 -0.231 RESID 66 (T): -6.775 -0.058 ----- -0.340 -0.828 -0.020 RESID 67 (G): -0.103 ----- ----- 0.234 ----- -0.063 RESID 68 (K): -0.702 -0.098 ----- 0.238 0.433 0.268 RESID 69 (Y): -0.651 -0.220 ----- 0.234 -0.576 -0.539 RESID 70 (F): -3.900 0.028 ----- -2.124 1.048 -0.548 RESID 71 (K): -6.488 -0.100 ----- 0.025 0.174 -0.951 RESID 72 (D): -2.526 -0.655 ----- -0.347 -1.779 -0.243 RESID 73 (L): -1.317 -0.356 ----- 0.858 -0.068 1.769 RESID 74 (N): 1.333 0.004 ----- 0.039 -0.050 0.179 RESID 75 (A): 2.179 -0.007 ----- 0.715 0.069 0.798 RESID 76 (I): 1.098 -0.192 ----- 0.679 1.386 0.785 RESID 77 (S): -1.499 -0.272 ----- 1.243 0.024 -0.004 RESID 78 (R): 1.216 -0.137 ----- 1.159 -0.025 0.543 RESID 79 (T): 1.022 0.521 ----- 1.213 -1.164 0.381 RESID 80 (V): 0.598 -0.301 ----- 1.651 -0.268 0.060 RESID 81 (E): -0.749 -0.008 ----- -0.003 0.550 0.551 RESID 82 (Q): 1.178 0.018 ----- 0.354 -0.204 0.648 RESID 83 (L): -0.644 -0.124 ----- 0.033 0.091 -0.092 RESID 84 (K): 2.477 0.011 ----- -0.365 0.253 0.780 RESID 85 (A): 0.375 0.055 ----- -0.298 -0.271 0.350 RESID 86 (E): 1.480 -0.125 ----- 0.515 -0.360 0.100 RESID 87 (S): 0.388 -0.037 ----- 0.667 -0.695 -0.170 RESID 88 (A): 0.366 -0.064 ----- 1.055 -0.849 0.330 RESID 89 (L): 3.452 -0.238 ----- 0.589 0.352 -0.306 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 83 Average Difference: 0.289 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 93 Average Difference: 0.066 +/- 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: 0.993 ppm Count: 88 Average Difference: -0.264 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 83 Average Difference: -0.097 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 83 Average Difference: -0.141 +/- 0.540 ppm