For BMRB entry 19732: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.575 -0.165 RESID 2 (P): C 176.929 176.929 176.134 0.795 RESID 2 (P): CA 63.141 63.141 62.904 0.237 RESID 2 (P): CB 32.234 32.234 32.123 0.111 RESID 3 (L): N 121.746 121.746 123.464 -1.718 RESID 3 (L): HA 4.277 4.277 4.596 -0.319 RESID 3 (L): C 177.789 177.789 177.615 0.174 RESID 3 (L): CA 55.367 55.367 54.644 0.723 RESID 3 (L): CB 42.157 42.157 43.221 -1.063 RESID 3 (L): H 8.420 8.420 8.377 0.043 RESID 4 (G): N 109.400 109.400 112.382 -2.982 RESID 4 (G): C 174.208 174.208 174.467 -0.259 RESID 4 (G): CA 45.255 45.255 45.820 -0.565 RESID 4 (G): H 8.326 8.326 9.006 -0.680 RESID 5 (S): N 115.339 115.339 114.373 0.966 RESID 5 (S): HA 4.363 4.363 4.619 -0.256 RESID 5 (S): C 174.549 174.549 173.408 1.141 RESID 5 (S): CA 58.443 58.443 57.171 1.272 RESID 5 (S): CB 63.773 63.773 65.686 -1.913 RESID 5 (S): H 8.098 8.098 7.560 0.538 RESID 6 (M): N 121.404 121.404 119.813 1.591 RESID 6 (M): HA 4.427 4.427 4.797 -0.370 RESID 6 (M): C 175.724 175.724 175.090 0.634 RESID 6 (M): CA 55.612 55.612 55.463 0.149 RESID 6 (M): CB 32.874 32.874 33.176 -0.302 RESID 6 (M): H 8.326 8.326 8.425 -0.099 RESID 7 (D): N 120.769 120.769 120.422 0.347 RESID 7 (D): HA 4.517 4.517 4.557 -0.040 RESID 7 (D): C 176.111 176.111 176.651 -0.540 RESID 7 (D): CA 54.136 54.136 55.401 -1.265 RESID 7 (D): CB 41.285 41.285 39.565 1.720 RESID 7 (D): H 8.114 8.114 8.723 -0.609 RESID 8 (A): N 123.543 123.543 122.585 0.958 RESID 8 (A): HA 4.059 4.059 4.111 -0.052 RESID 8 (A): C 178.788 178.788 178.526 0.262 RESID 8 (A): CA 53.931 53.931 54.139 -0.208 RESID 8 (A): CB 18.927 18.927 18.849 0.078 RESID 8 (A): H 8.248 8.248 7.641 0.607 RESID 9 (E): N 118.034 118.034 118.175 -0.141 RESID 9 (E): HA 4.126 4.126 4.128 -0.002 RESID 9 (E): C 177.485 177.485 178.939 -1.454 RESID 9 (E): CA 57.840 57.840 58.947 -1.107 RESID 9 (E): CB 29.602 29.602 29.007 0.595 RESID 9 (E): H 8.255 8.255 7.922 0.333 RESID 10 (S): N 115.260 115.260 114.649 0.611 RESID 10 (S): HA 4.232 4.232 4.289 -0.057 RESID 10 (S): C 175.552 175.552 174.868 0.684 RESID 10 (S): CA 60.015 60.015 60.470 -0.455 RESID 10 (S): CB 63.225 63.225 63.163 0.062 RESID 10 (S): H 7.992 7.992 7.748 0.244 RESID 11 (I): N 121.199 121.199 120.807 0.392 RESID 11 (I): HA 3.890 3.890 4.076 -0.186 RESID 11 (I): C 176.411 176.411 177.529 -1.118 RESID 11 (I): CA 62.750 62.750 62.439 0.311 RESID 11 (I): CB 38.273 38.273 37.692 0.581 RESID 11 (I): H 7.729 7.729 7.081 0.648 RESID 12 (R): N 121.248 121.248 118.818 2.430 RESID 12 (R): HA 4.113 4.113 4.282 -0.169 RESID 12 (R): C 176.970 176.970 176.247 0.723 RESID 12 (R): CA 57.077 57.077 54.846 2.231 RESID 12 (R): CB 30.496 30.496 30.058 0.438 RESID 12 (R): H 7.853 7.853 7.810 0.043 RESID 13 (L): N 120.701 120.701 122.008 -1.307 RESID 13 (L): HA 4.218 4.218 4.052 0.166 RESID 13 (L): C 177.620 177.620 176.065 1.555 RESID 13 (L): CA 55.297 55.297 56.286 -0.989 RESID 13 (L): CB 42.174 42.174 41.492 0.682 RESID 13 (L): H 8.020 8.020 7.434 0.586 RESID 16 (E): N 120.417 120.417 121.390 -0.973 RESID 16 (E): HA 4.125 4.125 4.059 0.066 RESID 16 (E): C 178.929 178.929 178.916 0.013 RESID 16 (E): CA 59.605 59.605 60.586 -0.981 RESID 16 (E): CB 29.391 29.391 29.352 0.039 RESID 16 (E): H 8.465 8.465 8.943 -0.478 RESID 17 (N): N 118.855 118.855 118.844 0.011 RESID 17 (N): HA 4.619 4.619 4.584 0.035 RESID 17 (N): C 177.835 177.835 177.972 -0.137 RESID 17 (N): CA 55.538 55.538 56.365 -0.827 RESID 17 (N): CB 38.211 38.211 38.031 0.180 RESID 17 (N): H 8.428 8.428 8.007 0.421 RESID 18 (L): N 123.972 123.972 121.474 2.498 RESID 18 (L): HA 4.220 4.220 4.174 0.046 RESID 18 (L): C 178.248 178.248 178.781 -0.533 RESID 18 (L): CA 57.885 57.885 58.108 -0.223 RESID 18 (L): CB 41.697 41.697 41.694 0.003 RESID 18 (L): H 8.208 8.208 7.981 0.227 RESID 19 (W): N 119.362 119.362 121.164 -1.802 RESID 19 (W): HA 4.166 4.166 4.249 -0.083 RESID 19 (W): C 177.617 177.617 177.806 -0.189 RESID 19 (W): CA 60.896 60.896 60.794 0.102 RESID 19 (W): CB 29.427 29.427 30.032 -0.605 RESID 19 (W): H 8.316 8.316 8.959 -0.643 RESID 20 (A): N 118.581 118.581 121.908 -3.327 RESID 20 (A): HA 4.050 4.050 3.958 0.092 RESID 20 (A): C 180.422 180.422 179.218 1.204 RESID 20 (A): CA 55.164 55.164 55.256 -0.092 RESID 20 (A): CB 18.040 18.040 17.937 0.103 RESID 20 (A): H 7.957 7.957 8.143 -0.186 RESID 21 (W): N 119.753 119.753 120.707 -0.954 RESID 21 (W): HA 3.893 3.893 4.262 -0.369 RESID 21 (W): C 177.494 177.494 177.736 -0.242 RESID 21 (W): CA 62.098 62.098 59.884 2.214 RESID 21 (W): CB 28.643 28.643 29.843 -1.200 RESID 21 (W): H 8.043 8.043 8.191 -0.148 RESID 22 (L): N 122.136 122.136 120.943 1.193 RESID 22 (L): HA 3.439 3.439 3.493 -0.054 RESID 22 (L): C 178.075 178.075 178.369 -0.294 RESID 22 (L): CA 57.755 57.755 58.033 -0.278 RESID 22 (L): CB 41.970 41.970 41.457 0.513 RESID 22 (L): H 8.553 8.553 8.314 0.239 RESID 23 (V): N 118.034 118.034 118.587 -0.553 RESID 23 (V): HA 3.313 3.313 3.251 0.062 RESID 23 (V): C 178.401 178.401 177.996 0.405 RESID 23 (V): CA 67.124 67.124 66.899 0.225 RESID 23 (V): CB 31.300 31.300 31.126 0.174 RESID 23 (V): H 8.341 8.341 8.287 0.054 RESID 24 (R): N 120.377 120.377 117.666 2.711 RESID 24 (R): HA 3.814 3.814 3.965 -0.151 RESID 24 (R): C 179.205 179.205 178.714 0.491 RESID 24 (R): CA 60.104 60.104 57.694 2.410 RESID 24 (R): CB 30.036 30.036 29.802 0.234 RESID 24 (R): H 7.856 7.856 7.566 0.290 RESID 25 (L): N 121.668 121.668 120.997 0.671 RESID 25 (L): HA 3.663 3.663 3.908 -0.245 RESID 25 (L): C 179.943 179.943 179.304 0.639 RESID 25 (L): CA 58.048 58.048 57.257 0.791 RESID 25 (L): CB 41.028 41.028 40.793 0.235 RESID 25 (L): H 7.838 7.838 7.796 0.042 RESID 26 (L): N 118.308 118.308 118.059 0.249 RESID 26 (L): HA 3.911 3.911 3.974 -0.062 RESID 26 (L): C 179.471 179.471 179.336 0.135 RESID 26 (L): CA 57.473 57.473 57.539 -0.066 RESID 26 (L): CB 41.029 41.029 40.736 0.293 RESID 26 (L): H 8.247 8.247 8.547 -0.300 RESID 27 (S): N 115.768 115.768 114.901 0.867 RESID 27 (S): HA 4.020 4.020 4.326 -0.306 RESID 27 (S): C 174.990 174.990 175.482 -0.492 RESID 27 (S): CA 61.755 61.755 60.515 1.240 RESID 27 (S): CB 62.755 62.755 62.859 -0.104 RESID 27 (S): H 8.436 8.436 7.729 0.707 RESID 28 (K): N 117.644 117.644 119.016 -1.372 RESID 28 (K): HA 4.314 4.314 4.334 -0.020 RESID 28 (K): C 175.979 175.979 176.288 -0.309 RESID 28 (K): CA 56.187 56.187 56.421 -0.234 RESID 28 (K): CB 32.791 32.791 32.879 -0.088 RESID 28 (K): H 7.014 7.014 7.403 -0.389 RESID 29 (N): N 118.347 118.347 117.891 0.456 RESID 29 (N): HA 5.282 5.282 5.183 0.099 RESID 29 (N): C 171.835 171.835 173.301 -1.466 RESID 29 (N): CA 52.325 52.325 51.381 0.944 RESID 29 (N): CB 41.626 41.626 38.846 2.780 RESID 29 (N): H 7.611 7.611 7.672 -0.061 RESID 30 (P): HA 4.451 4.451 4.472 -0.021 RESID 30 (P): C 179.560 179.560 178.122 1.438 RESID 30 (P): CA 65.869 65.869 65.072 0.797 RESID 30 (P): CB 31.402 31.402 31.988 -0.586 RESID 31 (E): N 119.636 119.636 117.761 1.875 RESID 31 (E): HA 4.126 4.126 4.216 -0.090 RESID 31 (E): C 179.253 179.253 178.818 0.435 RESID 31 (E): CA 59.672 59.672 59.461 0.211 RESID 31 (E): CB 28.365 28.365 28.960 -0.595 RESID 31 (E): H 8.593 8.593 8.921 -0.328 RESID 32 (W): N 122.293 122.293 122.607 -0.314 RESID 32 (W): HA 4.033 4.033 4.404 -0.371 RESID 32 (W): C 178.055 178.055 178.057 -0.002 RESID 32 (W): CA 61.856 61.856 61.481 0.375 RESID 32 (W): CB 29.116 29.116 29.921 -0.805 RESID 32 (W): H 7.933 7.933 8.151 -0.218 RESID 33 (L): N 117.409 117.409 120.448 -3.039 RESID 33 (L): HA 3.890 3.890 3.837 0.053 RESID 33 (L): C 177.934 177.934 179.164 -1.230 RESID 33 (L): CA 58.178 58.178 58.415 -0.237 RESID 33 (L): CB 41.558 41.558 40.891 0.667 RESID 33 (L): H 8.012 8.012 8.243 -0.231 RESID 34 (S): N 113.257 113.257 114.152 -0.895 RESID 34 (S): HA 3.975 3.975 4.043 -0.068 RESID 34 (S): C 176.363 176.363 176.592 -0.229 RESID 34 (S): CA 62.194 62.194 61.704 0.490 RESID 34 (S): CB 62.739 62.739 62.539 0.200 RESID 34 (S): H 8.335 8.335 8.189 0.146 RESID 35 (A): N 121.511 121.511 125.070 -3.559 RESID 35 (A): HA 3.957 3.957 3.991 -0.034 RESID 35 (A): C 180.728 180.728 179.754 0.974 RESID 35 (A): CA 54.889 54.889 54.953 -0.064 RESID 35 (A): CB 17.775 17.775 18.202 -0.427 RESID 35 (A): H 7.391 7.391 7.410 -0.019 RESID 36 (K): N 118.386 118.386 117.732 0.654 RESID 36 (K): HA 3.834 3.834 3.989 -0.155 RESID 36 (K): C 179.578 179.578 179.292 0.286 RESID 36 (K): CA 56.597 56.597 58.047 -1.450 RESID 36 (K): CB 30.483 30.483 31.924 -1.441 RESID 36 (K): H 7.823 7.823 7.589 0.234 RESID 37 (L): N 119.480 119.480 119.443 0.037 RESID 37 (L): HA 3.890 3.890 4.106 -0.216 RESID 37 (L): C 178.529 178.529 178.665 -0.136 RESID 37 (L): CA 58.647 58.647 58.257 0.390 RESID 37 (L): CB 41.148 41.148 41.366 -0.218 RESID 37 (L): H 8.725 8.725 8.639 0.086 RESID 38 (R): N 115.612 115.612 117.365 -1.753 RESID 38 (R): HA 3.997 3.997 4.086 -0.089 RESID 38 (R): C 177.661 177.661 178.506 -0.845 RESID 38 (R): CA 58.512 58.512 59.051 -0.539 RESID 38 (R): CB 29.935 29.935 29.814 0.121 RESID 38 (R): H 7.446 7.446 7.807 -0.361 RESID 39 (S): N 111.883 111.883 113.923 -2.040 RESID 39 (S): HA 4.160 4.160 4.197 -0.037 RESID 39 (S): C 175.401 175.401 175.447 -0.046 RESID 39 (S): CA 60.359 60.359 60.499 -0.140 RESID 39 (S): CB 63.228 63.228 62.865 0.363 RESID 39 (S): H 7.353 7.353 7.605 -0.252 RESID 40 (F): N 117.136 117.136 119.639 -2.503 RESID 40 (F): HA 4.614 4.614 4.399 0.215 RESID 40 (F): C 175.852 175.852 176.215 -0.363 RESID 40 (F): CA 59.710 59.710 60.991 -1.281 RESID 40 (F): CB 41.694 41.694 39.508 2.186 RESID 40 (F): H 7.792 7.792 7.410 0.382 RESID 41 (L): N 119.050 119.050 119.141 -0.091 RESID 41 (L): HA 4.877 4.877 4.714 0.163 RESID 41 (L): C 174.510 174.510 176.252 -1.742 RESID 41 (L): CA 52.092 52.092 51.422 0.669 RESID 41 (L): CB 42.037 42.037 40.487 1.550 RESID 41 (L): H 8.114 8.114 8.275 -0.161 RESID 42 (P): HA 4.302 4.302 4.405 -0.103 RESID 42 (P): C 177.620 177.620 177.109 0.511 RESID 42 (P): CA 63.771 63.771 64.160 -0.389 RESID 42 (P): CB 31.681 31.681 32.381 -0.700 RESID 43 (T): N 109.752 109.752 108.248 1.504 RESID 43 (T): HA 4.256 4.256 4.449 -0.193 RESID 43 (T): C 174.467 174.467 174.910 -0.443 RESID 43 (T): CA 61.657 61.657 59.298 2.359 RESID 43 (T): CB 69.450 69.450 68.884 0.566 RESID 43 (T): H 7.671 7.671 7.635 0.036 RESID 44 (M): N 121.568 121.568 124.181 -2.613 RESID 44 (M): HA 4.363 4.363 4.349 0.014 RESID 44 (M): C 175.373 175.373 176.516 -1.143 RESID 44 (M): CA 55.710 55.710 55.021 0.689 RESID 44 (M): CB 32.989 32.989 32.165 0.824 RESID 44 (M): H 8.037 8.037 7.472 0.565 RESID 45 (D): N 121.980 121.980 126.450 -4.470 RESID 45 (D): HA 4.521 4.521 4.663 -0.142 RESID 45 (D): C 176.022 176.022 176.351 -0.329 RESID 45 (D): CA 54.371 54.371 52.759 1.612 RESID 45 (D): CB 41.147 41.147 38.715 2.432 RESID 45 (D): H 8.230 8.230 8.609 -0.379 RESID 46 (L): N 122.192 122.192 116.545 5.647 RESID 46 (L): HA 4.144 4.144 4.373 -0.229 RESID 46 (L): C 177.018 177.018 177.247 -0.229 RESID 46 (L): CA 55.913 55.913 55.538 0.375 RESID 46 (L): CB 42.176 42.176 41.697 0.478 RESID 46 (L): H 8.028 8.028 7.469 0.559 RESID 47 (D): N 120.573 120.573 118.815 1.758 RESID 47 (D): HA 4.525 4.525 4.473 0.052 RESID 47 (D): C 176.370 176.370 176.273 0.097 RESID 47 (D): CA 54.207 54.207 55.131 -0.924 RESID 47 (D): CB 41.154 41.154 41.191 -0.037 RESID 47 (D): H 8.238 8.238 8.238 0.000 RESID 48 (C): N 118.464 118.464 120.966 -2.502 RESID 48 (C): HA 4.429 4.429 4.392 0.037 RESID 48 (C): C 174.340 174.340 173.290 1.050 RESID 48 (C): CA 58.513 58.513 58.958 -0.445 RESID 48 (C): CB 27.953 27.953 27.502 0.451 RESID 48 (C): H 8.068 8.068 7.296 0.772 RESID 49 (S): N 116.784 116.784 122.697 -5.913 RESID 49 (S): HA 4.302 4.302 4.375 -0.073 RESID 49 (S): C 173.897 173.897 174.228 -0.331 RESID 49 (S): CA 58.718 58.718 56.873 1.845 RESID 49 (S): CB 63.636 63.636 63.010 0.626 RESID 49 (S): H 8.185 8.185 8.309 -0.124 RESID 50 (Y): N 120.886 120.886 122.653 -1.767 RESID 50 (Y): HA 4.512 4.512 4.535 -0.023 RESID 50 (Y): C 174.818 174.818 176.102 -1.284 RESID 50 (Y): CA 57.486 57.486 58.877 -1.391 RESID 50 (Y): CB 38.796 38.796 38.091 0.705 RESID 50 (Y): H 7.776 7.776 7.668 0.108 RESID 51 (E): N 122.800 122.800 119.542 3.258 RESID 51 (E): HA 4.555 4.555 4.887 -0.332 RESID 51 (E): C 174.508 174.508 174.821 -0.313 RESID 51 (E): CA 53.928 53.928 53.479 0.449 RESID 51 (E): CB 30.225 30.225 31.285 -1.060 RESID 51 (E): H 8.026 8.026 8.154 -0.128 RESID 52 (P): HA 4.302 4.302 4.502 -0.200 RESID 52 (P): C 176.065 176.065 178.048 -1.983 RESID 52 (P): CA 63.684 63.684 63.004 0.680 RESID 52 (P): CB 31.563 31.563 32.170 -0.607 RESID 53 (S): N 110.611 110.611 115.655 -5.044 RESID 53 (S): HA 4.302 4.302 4.338 -0.036 RESID 53 (S): C 173.858 173.858 173.882 -0.024 RESID 53 (S): CA 58.508 58.508 58.359 0.149 RESID 53 (S): CB 63.636 63.636 61.064 2.572 RESID 53 (S): H 7.934 7.934 8.646 -0.712 RESID 54 (N): N 121.155 121.155 122.576 -1.421 RESID 54 (N): HA 4.878 4.878 4.789 0.089 RESID 54 (N): C 174.167 174.167 174.871 -0.704 RESID 54 (N): CA 51.471 51.471 52.895 -1.424 RESID 54 (N): CB 39.004 39.004 38.013 0.991 RESID 54 (N): H 7.666 7.666 7.965 -0.299 RESID 55 (P): HA 4.029 4.029 4.113 -0.084 RESID 55 (P): C 177.787 177.787 178.511 -0.724 RESID 55 (P): CA 65.586 65.586 66.161 -0.575 RESID 55 (P): CB 32.363 32.363 31.911 0.452 RESID 56 (E): N 117.292 117.292 116.432 0.860 RESID 56 (E): HA 4.070 4.070 4.521 -0.451 RESID 56 (E): C 179.258 179.258 179.234 0.024 RESID 56 (E): CA 59.472 59.472 59.025 0.447 RESID 56 (E): CB 29.124 29.124 28.818 0.306 RESID 56 (E): H 8.153 8.153 9.145 -0.992 RESID 57 (V): N 120.730 120.730 121.294 -0.564 RESID 57 (V): HA 3.568 3.568 3.861 -0.293 RESID 57 (V): C 178.039 178.039 177.969 0.070 RESID 57 (V): CA 65.965 65.965 66.307 -0.342 RESID 57 (V): CB 31.985 31.985 31.677 0.308 RESID 57 (V): H 7.556 7.556 7.705 -0.149 RESID 58 (I): N 119.892 119.892 119.957 -0.065 RESID 58 (I): HA 3.710 3.710 3.686 0.025 RESID 58 (I): C 178.096 178.096 177.888 0.208 RESID 58 (I): CA 65.212 65.212 64.158 1.054 RESID 58 (I): CB 37.318 37.318 36.412 0.906 RESID 58 (I): H 7.784 7.784 8.453 -0.669 RESID 59 (H): N 117.644 117.644 119.951 -2.307 RESID 59 (H): HA 4.147 4.147 4.523 -0.376 RESID 59 (H): C 177.576 177.576 177.617 -0.041 RESID 59 (H): CA 60.495 60.495 59.901 0.594 RESID 59 (H): CB 30.279 30.279 30.485 -0.206 RESID 59 (H): H 8.350 8.350 8.591 -0.241 RESID 60 (R): N 118.248 118.248 118.721 -0.473 RESID 60 (R): HA 4.046 4.046 3.837 0.209 RESID 60 (R): C 179.642 179.642 178.721 0.921 RESID 60 (R): CA 59.946 59.946 60.078 -0.132 RESID 60 (R): CB 30.307 30.307 30.109 0.198 RESID 60 (R): H 7.776 7.776 8.405 -0.629 RESID 61 (Q): N 119.475 119.475 117.953 1.522 RESID 61 (Q): HA 4.066 4.066 4.106 -0.040 RESID 61 (Q): C 178.650 178.650 178.494 0.156 RESID 61 (Q): CA 59.025 59.025 58.693 0.332 RESID 61 (Q): CB 28.152 28.152 28.751 -0.599 RESID 61 (Q): H 8.460 8.460 7.755 0.705 RESID 62 (L): N 117.882 117.882 120.103 -2.221 RESID 62 (L): HA 4.128 4.128 4.249 -0.121 RESID 62 (L): C 179.260 179.260 178.894 0.366 RESID 62 (L): CA 57.995 57.995 56.859 1.136 RESID 62 (L): CB 41.631 41.631 41.216 0.415 RESID 62 (L): H 8.742 8.742 8.106 0.636 RESID 63 (N): N 117.409 117.409 118.836 -1.427 RESID 63 (N): HA 4.230 4.230 4.356 -0.126 RESID 63 (N): C 178.050 178.050 177.672 0.378 RESID 63 (N): CA 56.665 56.665 56.839 -0.174 RESID 63 (N): CB 38.678 38.678 38.691 -0.013 RESID 63 (N): H 8.279 8.279 8.745 -0.466 RESID 64 (R): N 119.753 119.753 118.902 0.851 RESID 64 (R): HA 4.042 4.042 4.083 -0.041 RESID 64 (R): C 178.914 178.914 178.796 0.118 RESID 64 (R): CA 58.860 58.860 58.538 0.322 RESID 64 (R): CB 29.769 29.769 29.807 -0.038 RESID 64 (R): H 7.784 7.784 7.767 0.017 RESID 65 (L): N 120.009 120.009 119.150 0.859 RESID 65 (L): HA 3.939 3.939 4.050 -0.111 RESID 65 (L): C 178.481 178.481 178.638 -0.157 RESID 65 (L): CA 58.307 58.307 57.273 1.034 RESID 65 (L): CB 42.457 42.457 41.609 0.848 RESID 65 (L): H 7.779 7.779 7.576 0.203 RESID 66 (F): N 118.503 118.503 119.966 -1.463 RESID 66 (F): HA 3.975 3.975 4.109 -0.134 RESID 66 (F): C 178.269 178.269 176.114 2.155 RESID 66 (F): CA 60.837 60.837 59.896 0.941 RESID 66 (F): CB 38.751 38.751 39.113 -0.362 RESID 66 (F): H 8.287 8.287 7.732 0.555 RESID 67 (A): N 119.206 119.206 120.614 -1.408 RESID 67 (A): HA 3.899 3.899 3.900 -0.001 RESID 67 (A): C 178.876 178.876 178.964 -0.088 RESID 67 (A): CA 53.658 53.658 53.666 -0.008 RESID 67 (A): CB 18.041 18.041 18.705 -0.664 RESID 67 (A): H 7.902 7.902 7.508 0.394 RESID 68 (Q): N 115.534 115.534 117.311 -1.777 RESID 68 (Q): HA 4.115 4.115 4.213 -0.098 RESID 68 (Q): C 177.274 177.274 177.047 0.227 RESID 68 (Q): CA 56.396 56.396 56.329 0.067 RESID 68 (Q): CB 28.841 28.841 29.570 -0.729 RESID 68 (Q): H 7.572 7.572 7.561 0.011 RESID 69 (G): N 106.861 106.861 104.628 2.233 RESID 69 (G): C 173.690 173.690 173.587 0.103 RESID 69 (G): CA 43.887 43.887 45.340 -1.453 RESID 69 (G): H 7.486 7.486 7.977 -0.491 RESID 70 (M): N 119.355 119.355 120.722 -1.367 RESID 70 (M): HA 4.117 4.117 4.146 -0.029 RESID 70 (M): C 177.743 177.743 178.208 -0.465 RESID 70 (M): CA 57.396 57.396 58.133 -0.737 RESID 70 (M): CB 30.638 30.638 32.359 -1.721 RESID 70 (M): H 8.245 8.245 8.501 -0.256 RESID 71 (A): N 120.691 120.691 121.380 -0.689 RESID 71 (A): HA 4.063 4.063 4.245 -0.182 RESID 71 (A): C 181.027 181.027 179.679 1.348 RESID 71 (A): CA 55.642 55.642 55.288 0.354 RESID 71 (A): CB 17.565 17.565 18.375 -0.810 RESID 71 (A): H 8.624 8.624 8.150 0.474 RESID 72 (T): N 116.354 116.354 115.540 0.814 RESID 72 (T): HA 3.825 3.825 4.225 -0.400 RESID 72 (T): C 174.861 174.861 176.390 -1.529 RESID 72 (T): CA 66.992 66.992 66.990 0.001 RESID 72 (T): CB 68.355 68.355 68.640 -0.285 RESID 72 (T): H 7.525 7.525 7.932 -0.407 RESID 73 (W): N 122.292 122.292 123.236 -0.944 RESID 73 (W): HA 4.331 4.331 4.354 -0.023 RESID 73 (W): C 176.757 176.757 177.450 -0.693 RESID 73 (W): CA 60.559 60.559 61.411 -0.852 RESID 73 (W): CB 30.356 30.356 29.975 0.381 RESID 73 (W): H 8.090 8.090 8.502 -0.412 RESID 74 (K): N 115.768 115.768 117.599 -1.831 RESID 74 (K): HA 3.739 3.739 4.035 -0.296 RESID 74 (K): C 178.957 178.957 179.410 -0.453 RESID 74 (K): CA 60.433 60.433 60.136 0.297 RESID 74 (K): CB 32.322 32.322 32.297 0.025 RESID 74 (K): H 9.001 9.001 8.032 0.969 RESID 75 (S): N 115.378 115.378 116.264 -0.886 RESID 75 (S): HA 4.211 4.211 4.349 -0.138 RESID 75 (S): C 175.465 175.465 176.229 -0.764 RESID 75 (S): CA 61.999 61.999 61.936 0.063 RESID 75 (S): CB 63.160 63.160 63.357 -0.197 RESID 75 (S): H 7.604 7.604 8.026 -0.422 RESID 76 (F): N 121.707 121.707 124.362 -2.655 RESID 76 (F): HA 4.016 4.016 4.229 -0.213 RESID 76 (F): C 175.983 175.983 176.893 -0.910 RESID 76 (F): CA 61.482 61.482 61.177 0.305 RESID 76 (F): CB 38.279 38.279 38.830 -0.551 RESID 76 (F): H 8.200 8.200 8.572 -0.372 RESID 77 (I): N 117.448 117.448 117.775 -0.327 RESID 77 (I): HA 3.331 3.331 3.365 -0.034 RESID 77 (I): C 177.919 177.919 177.967 -0.048 RESID 77 (I): CA 60.494 60.494 63.581 -3.087 RESID 77 (I): CB 34.722 34.722 36.048 -1.326 RESID 77 (I): H 8.193 8.193 8.508 -0.315 RESID 78 (N): N 119.831 119.831 119.271 0.560 RESID 78 (N): HA 4.218 4.218 4.491 -0.273 RESID 78 (N): C 177.228 177.228 177.043 0.185 RESID 78 (N): CA 57.791 57.791 56.822 0.969 RESID 78 (N): CB 39.304 39.304 38.509 0.795 RESID 78 (N): H 8.224 8.224 7.698 0.526 RESID 79 (D): N 119.402 119.402 121.097 -1.695 RESID 79 (D): HA 4.489 4.489 4.561 -0.072 RESID 79 (D): C 177.600 177.600 178.687 -1.087 RESID 79 (D): CA 57.575 57.575 56.849 0.726 RESID 79 (D): CB 39.917 39.917 40.545 -0.629 RESID 79 (D): H 8.028 8.028 7.483 0.545 RESID 80 (L): N 122.293 122.293 121.998 0.295 RESID 80 (L): HA 3.488 3.488 3.542 -0.054 RESID 80 (L): C 178.561 178.561 178.586 -0.025 RESID 80 (L): CA 59.332 59.332 58.379 0.953 RESID 80 (L): CB 42.380 42.380 41.120 1.260 RESID 80 (L): H 8.491 8.491 8.399 0.092 RESID 81 (C): N 114.479 114.479 115.032 -0.553 RESID 81 (C): HA 3.931 3.931 4.099 -0.168 RESID 81 (C): C 176.754 176.754 176.490 0.264 RESID 81 (C): CA 63.543 63.543 63.234 0.309 RESID 81 (C): CB 26.657 26.657 27.199 -0.542 RESID 81 (C): H 8.169 8.169 8.177 -0.008 RESID 82 (F): N 115.964 115.964 120.298 -4.334 RESID 82 (F): HA 4.322 4.322 4.246 0.076 RESID 82 (F): C 178.485 178.485 177.504 0.981 RESID 82 (F): CA 60.876 60.876 61.244 -0.368 RESID 82 (F): CB 39.831 39.831 39.678 0.153 RESID 82 (F): H 7.863 7.863 7.571 0.292 RESID 83 (E): N 116.314 116.314 118.990 -2.676 RESID 83 (E): HA 4.045 4.045 4.098 -0.053 RESID 83 (E): C 177.877 177.877 177.949 -0.072 RESID 83 (E): CA 58.745 58.745 58.866 -0.121 RESID 83 (E): CB 30.278 30.278 30.137 0.141 RESID 83 (E): H 9.049 9.049 8.899 0.150 RESID 84 (L): N 116.042 116.042 117.514 -1.472 RESID 84 (L): HA 4.237 4.237 4.150 0.087 RESID 84 (L): C 175.868 175.868 177.029 -1.161 RESID 84 (L): CA 53.657 53.657 54.302 -0.645 RESID 84 (L): CB 40.104 40.104 41.266 -1.162 RESID 84 (L): H 7.713 7.713 7.440 0.273 RESID 85 (D): N 116.940 116.940 117.769 -0.829 RESID 85 (D): HA 4.250 4.250 4.077 0.173 RESID 85 (D): C 174.424 174.424 176.147 -1.723 RESID 85 (D): CA 54.685 54.685 56.642 -1.957 RESID 85 (D): CB 38.821 38.821 40.087 -1.266 RESID 85 (D): H 7.164 7.164 7.676 -0.512 RESID 87 (P): HA 4.406 4.406 4.577 -0.171 RESID 87 (P): C 177.572 177.572 175.926 1.646 RESID 87 (P): CA 63.159 63.159 62.374 0.785 RESID 87 (P): CB 32.260 32.260 31.828 0.432 RESID 88 (L): N 122.410 122.410 125.748 -3.338 RESID 88 (L): HA 3.931 3.931 4.012 -0.081 RESID 88 (L): C 179.214 179.214 177.745 1.469 RESID 88 (L): CA 57.281 57.281 57.034 0.247 RESID 88 (L): CB 41.080 41.080 42.322 -1.242 RESID 88 (L): H 8.271 8.271 8.648 -0.377 RESID 91 (E): N 121.224 121.224 120.969 0.255 RESID 91 (E): HA 3.537 3.537 4.173 -0.636 RESID 91 (E): C 176.926 176.926 177.836 -0.910 RESID 91 (E): CA 61.079 61.079 59.098 1.981 RESID 91 (E): CB 29.485 29.485 29.657 -0.172 RESID 91 (E): H 7.775 7.775 8.787 -1.012 RESID 92 (I): N 115.836 115.836 121.368 -5.532 RESID 92 (I): HA 3.910 3.910 4.043 -0.133 RESID 92 (I): C 177.704 177.704 175.839 1.865 RESID 92 (I): CA 66.030 66.030 64.169 1.861 RESID 92 (I): CB 34.451 34.451 35.105 -0.654 RESID 92 (I): H 8.259 8.259 8.246 0.013 RESID 93 (P): HA 4.117 4.117 4.231 -0.114 RESID 93 (P): C 178.653 178.653 178.655 -0.002 RESID 93 (P): CA 66.003 66.003 66.052 -0.049 RESID 93 (P): CB 31.136 31.136 31.370 -0.234 RESID 94 (L): N 114.952 114.952 115.569 -0.617 RESID 94 (L): HA 4.126 4.126 4.443 -0.317 RESID 94 (L): C 180.119 180.119 179.454 0.665 RESID 94 (L): CA 57.785 57.785 56.909 0.876 RESID 94 (L): CB 42.760 42.760 41.471 1.289 RESID 94 (L): H 7.657 7.657 7.831 -0.174 RESID 95 (V): N 119.986 119.986 118.786 1.200 RESID 95 (V): HA 4.008 4.008 4.455 -0.447 RESID 95 (V): C 177.559 177.559 177.705 -0.146 RESID 95 (V): CA 66.666 66.666 66.052 0.614 RESID 95 (V): CB 31.714 31.714 31.565 0.149 RESID 95 (V): H 8.873 8.873 7.753 1.120 RESID 96 (S): N 111.863 111.863 114.222 -2.359 RESID 96 (S): HA 4.598 4.598 3.855 0.743 RESID 96 (S): C 175.113 175.113 175.541 -0.428 RESID 96 (S): CA 59.163 59.163 57.925 1.238 RESID 96 (S): CB 63.552 63.552 62.183 1.369 RESID 96 (S): H 7.823 7.823 7.863 -0.040 RESID 97 (I): N 120.300 120.300 122.666 -2.366 RESID 97 (I): HA 3.819 3.819 4.052 -0.233 RESID 97 (I): C 174.601 174.601 176.528 -1.927 RESID 97 (I): CA 63.804 63.804 63.476 0.328 RESID 97 (I): CB 39.059 39.059 38.490 0.569 RESID 97 (I): H 7.014 7.014 7.333 -0.319 RESID 98 (W): N 120.222 120.222 117.553 2.669 RESID 98 (W): HA 4.062 4.062 4.582 -0.520 RESID 98 (W): C 176.502 176.502 176.293 0.209 RESID 98 (W): CA 57.790 57.790 55.447 2.343 RESID 98 (W): CB 28.963 28.963 28.432 0.531 RESID 98 (W): H 7.651 7.651 7.206 0.445 RESID 99 (G): N 109.003 109.003 111.234 -2.231 RESID 99 (G): C 170.846 170.846 172.807 -1.961 RESID 99 (G): CA 44.637 44.637 44.902 -0.265 RESID 99 (G): H 7.240 7.240 7.513 -0.273 RESID 100 (P): HA 4.299 4.299 4.359 -0.060 RESID 100 (P): C 176.200 176.200 176.218 -0.018 RESID 100 (P): CA 63.004 63.004 63.126 -0.122 RESID 100 (P): CB 31.808 31.808 31.857 -0.049 N HA C CA CB H RESID 3 (L): -1.718 -0.319 0.174 0.723 -1.063 0.043 RESID 4 (G): -2.982 ----- -0.259 -0.565 ----- -0.680 RESID 5 (S): 0.966 -0.256 1.141 1.272 -1.913 0.538 RESID 6 (M): 1.591 -0.370 0.634 0.149 -0.302 -0.099 RESID 7 (D): 0.347 -0.040 -0.540 -1.265 1.720 -0.609 RESID 8 (A): 0.958 -0.052 0.262 -0.208 0.078 0.607 RESID 9 (E): -0.141 -0.002 -1.454 -1.107 0.595 0.333 RESID 10 (S): 0.611 -0.057 0.684 -0.455 0.062 0.244 RESID 11 (I): 0.392 -0.186 -1.118 0.311 0.581 0.648 RESID 12 (R): 2.430 -0.169 0.723 2.231 0.438 0.043 RESID 13 (L): -1.307 0.166 1.555 -0.989 0.682 0.586 RESID 16 (E): -0.973 0.066 0.013 -0.981 0.039 -0.478 RESID 17 (N): 0.011 0.035 -0.137 -0.827 0.180 0.421 RESID 18 (L): 2.498 0.046 -0.533 -0.223 0.003 0.227 RESID 19 (W): -1.802 -0.083 -0.189 0.102 -0.605 -0.643 RESID 20 (A): -3.327 0.092 1.204 -0.092 0.103 -0.186 RESID 21 (W): -0.954 -0.369 -0.242 2.214 -1.200 -0.148 RESID 22 (L): 1.193 -0.054 -0.294 -0.278 0.513 0.239 RESID 23 (V): -0.553 0.062 0.405 0.225 0.174 0.054 RESID 24 (R): 2.711 -0.151 0.491 2.410 0.234 0.290 RESID 25 (L): 0.671 -0.245 0.639 0.791 0.235 0.042 RESID 26 (L): 0.249 -0.062 0.135 -0.066 0.293 -0.300 RESID 27 (S): 0.867 -0.306 -0.492 1.240 -0.104 0.707 RESID 28 (K): -1.372 -0.020 -0.309 -0.234 -0.088 -0.389 RESID 29 (N): 0.456 0.099 -1.466 0.944 2.780 -0.061 RESID 30 (P): ----- -0.021 1.438 0.797 -0.586 ----- RESID 31 (E): 1.875 -0.090 0.435 0.211 -0.595 -0.328 RESID 32 (W): -0.314 -0.371 -0.002 0.375 -0.805 -0.218 RESID 33 (L): -3.039 0.053 -1.230 -0.237 0.667 -0.231 RESID 34 (S): -0.895 -0.068 -0.229 0.490 0.200 0.146 RESID 35 (A): -3.559 -0.034 0.974 -0.064 -0.427 -0.019 RESID 36 (K): 0.654 -0.155 0.286 -1.450 -1.441 0.234 RESID 37 (L): 0.037 -0.216 -0.136 0.390 -0.218 0.086 RESID 38 (R): -1.753 -0.089 -0.845 -0.539 0.121 -0.361 RESID 39 (S): -2.040 -0.037 -0.046 -0.140 0.363 -0.252 RESID 40 (F): -2.503 0.215 -0.363 -1.281 2.186 0.382 RESID 41 (L): -0.091 0.163 -1.742 0.669 1.550 -0.161 RESID 42 (P): ----- -0.103 0.511 -0.389 -0.700 ----- RESID 43 (T): 1.504 -0.193 -0.443 2.359 0.566 0.036 RESID 44 (M): -2.613 0.014 -1.143 0.689 0.824 0.565 RESID 45 (D): -4.470 -0.142 -0.329 1.612 2.432 -0.379 RESID 46 (L): 5.647 -0.229 -0.229 0.375 0.478 0.559 RESID 47 (D): 1.758 0.052 0.097 -0.924 -0.037 0.000 RESID 48 (C): -2.502 0.037 1.050 -0.445 0.451 0.772 RESID 49 (S): -5.913 -0.073 -0.331 1.845 0.626 -0.124 RESID 50 (Y): -1.767 -0.023 -1.284 -1.391 0.705 0.108 RESID 51 (E): 3.258 -0.332 -0.313 0.449 -1.060 -0.128 RESID 52 (P): ----- -0.200 -1.983 0.680 -0.607 ----- RESID 53 (S): -5.044 -0.036 -0.024 0.149 2.572 -0.712 RESID 54 (N): -1.421 0.089 -0.704 -1.424 0.991 -0.299 RESID 55 (P): ----- -0.084 -0.724 -0.575 0.452 ----- RESID 56 (E): 0.860 -0.451 0.024 0.447 0.306 -0.992 RESID 57 (V): -0.564 -0.293 0.070 -0.342 0.308 -0.149 RESID 58 (I): -0.065 0.025 0.208 1.054 0.906 -0.669 RESID 59 (H): -2.307 -0.376 -0.041 0.594 -0.206 -0.241 RESID 60 (R): -0.473 0.209 0.921 -0.132 0.198 -0.629 RESID 61 (Q): 1.522 -0.040 0.156 0.332 -0.599 0.705 RESID 62 (L): -2.221 -0.121 0.366 1.136 0.415 0.636 RESID 63 (N): -1.427 -0.126 0.378 -0.174 -0.013 -0.466 RESID 64 (R): 0.851 -0.041 0.118 0.322 -0.038 0.017 RESID 65 (L): 0.859 -0.111 -0.157 1.034 0.848 0.203 RESID 66 (F): -1.463 -0.134 2.155 0.941 -0.362 0.555 RESID 67 (A): -1.408 -0.001 -0.088 -0.008 -0.664 0.394 RESID 68 (Q): -1.777 -0.098 0.227 0.067 -0.729 0.011 RESID 69 (G): 2.233 ----- 0.103 -1.453 ----- -0.491 RESID 70 (M): -1.367 -0.029 -0.465 -0.737 -1.721 -0.256 RESID 71 (A): -0.689 -0.182 1.348 0.354 -0.810 0.474 RESID 72 (T): 0.814 -0.400 -1.529 0.001 -0.285 -0.407 RESID 73 (W): -0.944 -0.023 -0.693 -0.852 0.381 -0.412 RESID 74 (K): -1.831 -0.296 -0.453 0.297 0.025 0.969 RESID 75 (S): -0.886 -0.138 -0.764 0.063 -0.197 -0.422 RESID 76 (F): -2.655 -0.213 -0.910 0.305 -0.551 -0.372 RESID 77 (I): -0.327 -0.034 -0.048 -3.087 -1.326 -0.315 RESID 78 (N): 0.560 -0.273 0.185 0.969 0.795 0.526 RESID 79 (D): -1.695 -0.072 -1.087 0.726 -0.629 0.545 RESID 80 (L): 0.295 -0.054 -0.025 0.953 1.260 0.092 RESID 81 (C): -0.553 -0.168 0.264 0.309 -0.542 -0.008 RESID 82 (F): -4.334 0.076 0.981 -0.368 0.153 0.292 RESID 83 (E): -2.676 -0.053 -0.072 -0.121 0.141 0.150 RESID 84 (L): -1.472 0.087 -1.161 -0.645 -1.162 0.273 RESID 85 (D): -0.829 0.173 -1.723 -1.957 -1.266 -0.512 RESID 87 (P): ----- -0.171 1.646 0.785 0.432 ----- RESID 88 (L): -3.338 -0.081 1.469 0.247 -1.242 -0.377 RESID 91 (E): 0.255 -0.636 -0.910 1.981 -0.172 -1.012 RESID 92 (I): -5.532 -0.133 1.865 1.861 -0.654 0.013 RESID 93 (P): ----- -0.114 -0.002 -0.049 -0.234 ----- RESID 94 (L): -0.617 -0.317 0.665 0.876 1.289 -0.174 RESID 95 (V): 1.200 -0.447 -0.146 0.614 0.149 1.120 RESID 96 (S): -2.359 0.743 -0.428 1.238 1.369 -0.040 RESID 97 (I): -2.366 -0.233 -1.927 0.328 0.569 -0.319 RESID 98 (W): 2.669 -0.520 0.209 2.343 0.531 0.445 RESID 99 (G): -2.231 ----- -1.961 -0.265 ----- -0.273 RESID 100 (P): ----- -0.060 -0.018 -0.122 -0.049 ----- DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 86 Average Difference: 0.682 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 97 Average Difference: 0.096 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 94 Average Difference: 0.072 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 94 Average Difference: -0.188 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 91 Average Difference: -0.098 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 86 Average Difference: 0.000 +/- 0.441 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.466 -0.056 RESID 2 (P): C 176.929 176.929 175.910 1.019 RESID 2 (P): CA 63.141 63.141 63.534 -0.393 RESID 2 (P): CB 32.234 32.234 31.350 0.884 RESID 3 (L): N 121.746 121.746 125.182 -3.436 RESID 3 (L): HA 4.277 4.277 4.485 -0.208 RESID 3 (L): C 177.789 177.789 178.565 -0.776 RESID 3 (L): CA 55.367 55.367 55.060 0.307 RESID 3 (L): CB 42.157 42.157 42.984 -0.827 RESID 3 (L): H 8.420 8.420 7.950 0.470 RESID 4 (G): N 109.400 109.400 107.280 2.120 RESID 4 (G): C 174.208 174.208 175.224 -1.016 RESID 4 (G): CA 45.255 45.255 45.436 -0.181 RESID 4 (G): H 8.326 8.326 8.593 -0.267 RESID 5 (S): N 115.339 115.339 118.127 -2.788 RESID 5 (S): HA 4.363 4.363 4.419 -0.056 RESID 5 (S): C 174.549 174.549 175.514 -0.965 RESID 5 (S): CA 58.443 58.443 59.160 -0.717 RESID 5 (S): CB 63.773 63.773 63.670 0.103 RESID 5 (S): H 8.098 8.098 8.093 0.005 RESID 6 (M): N 121.404 121.404 123.655 -2.251 RESID 6 (M): HA 4.427 4.427 4.342 0.085 RESID 6 (M): C 175.724 175.724 176.041 -0.317 RESID 6 (M): CA 55.612 55.612 57.427 -1.815 RESID 6 (M): CB 32.874 32.874 32.499 0.374 RESID 6 (M): H 8.326 8.326 8.861 -0.535 RESID 7 (D): N 120.769 120.769 117.938 2.831 RESID 7 (D): HA 4.517 4.517 4.965 -0.448 RESID 7 (D): C 176.111 176.111 176.454 -0.343 RESID 7 (D): CA 54.136 54.136 54.287 -0.151 RESID 7 (D): CB 41.285 41.285 40.235 1.050 RESID 7 (D): H 8.114 8.114 8.296 -0.182 RESID 8 (A): N 123.543 123.543 121.792 1.751 RESID 8 (A): HA 4.059 4.059 4.202 -0.143 RESID 8 (A): C 178.788 178.788 178.456 0.332 RESID 8 (A): CA 53.931 53.931 54.692 -0.761 RESID 8 (A): CB 18.927 18.927 18.942 -0.015 RESID 8 (A): H 8.248 8.248 7.498 0.750 RESID 9 (E): N 118.034 118.034 118.210 -0.176 RESID 9 (E): HA 4.126 4.126 3.984 0.142 RESID 9 (E): C 177.485 177.485 178.413 -0.928 RESID 9 (E): CA 57.840 57.840 59.484 -1.644 RESID 9 (E): CB 29.602 29.602 28.452 1.150 RESID 9 (E): H 8.255 8.255 8.528 -0.273 RESID 10 (S): N 115.260 115.260 113.796 1.464 RESID 10 (S): HA 4.232 4.232 4.337 -0.105 RESID 10 (S): C 175.552 175.552 175.207 0.345 RESID 10 (S): CA 60.015 60.015 60.668 -0.653 RESID 10 (S): CB 63.225 63.225 63.192 0.033 RESID 10 (S): H 7.992 7.992 7.802 0.190 RESID 11 (I): N 121.199 121.199 120.634 0.565 RESID 11 (I): HA 3.890 3.890 4.026 -0.136 RESID 11 (I): C 176.411 176.411 177.484 -1.073 RESID 11 (I): CA 62.750 62.750 63.002 -0.252 RESID 11 (I): CB 38.273 38.273 37.808 0.465 RESID 11 (I): H 7.729 7.729 7.239 0.490 RESID 12 (R): N 121.248 121.248 117.610 3.638 RESID 12 (R): HA 4.113 4.113 4.407 -0.294 RESID 12 (R): C 176.970 176.970 176.288 0.682 RESID 12 (R): CA 57.077 57.077 54.435 2.642 RESID 12 (R): CB 30.496 30.496 30.443 0.053 RESID 12 (R): H 7.853 7.853 7.754 0.099 RESID 13 (L): N 120.701 120.701 122.561 -1.860 RESID 13 (L): HA 4.218 4.218 4.146 0.072 RESID 13 (L): C 177.620 177.620 176.454 1.166 RESID 13 (L): CA 55.297 55.297 56.537 -1.240 RESID 13 (L): CB 42.174 42.174 41.516 0.658 RESID 13 (L): H 8.020 8.020 7.517 0.503 RESID 16 (E): N 120.417 120.417 122.319 -1.902 RESID 16 (E): HA 4.125 4.125 4.134 -0.009 RESID 16 (E): C 178.929 178.929 179.122 -0.193 RESID 16 (E): CA 59.605 59.605 60.164 -0.559 RESID 16 (E): CB 29.391 29.391 29.405 -0.014 RESID 16 (E): H 8.465 8.465 8.877 -0.412 RESID 17 (N): N 118.855 118.855 118.048 0.807 RESID 17 (N): HA 4.619 4.619 4.600 0.019 RESID 17 (N): C 177.835 177.835 177.926 -0.091 RESID 17 (N): CA 55.538 55.538 56.336 -0.798 RESID 17 (N): CB 38.211 38.211 38.501 -0.290 RESID 17 (N): H 8.428 8.428 8.019 0.409 RESID 18 (L): N 123.972 123.972 121.424 2.548 RESID 18 (L): HA 4.220 4.220 4.324 -0.104 RESID 18 (L): C 178.248 178.248 178.601 -0.353 RESID 18 (L): CA 57.885 57.885 57.758 0.127 RESID 18 (L): CB 41.697 41.697 41.773 -0.076 RESID 18 (L): H 8.208 8.208 7.563 0.645 RESID 19 (W): N 119.362 119.362 121.447 -2.085 RESID 19 (W): HA 4.166 4.166 4.255 -0.089 RESID 19 (W): C 177.617 177.617 177.855 -0.238 RESID 19 (W): CA 60.896 60.896 60.412 0.484 RESID 19 (W): CB 29.427 29.427 30.241 -0.814 RESID 19 (W): H 8.316 8.316 8.867 -0.551 RESID 20 (A): N 118.581 118.581 121.505 -2.924 RESID 20 (A): HA 4.050 4.050 3.879 0.171 RESID 20 (A): C 180.422 180.422 179.066 1.356 RESID 20 (A): CA 55.164 55.164 55.246 -0.082 RESID 20 (A): CB 18.040 18.040 17.832 0.208 RESID 20 (A): H 7.957 7.957 8.600 -0.643 RESID 21 (W): N 119.753 119.753 120.885 -1.132 RESID 21 (W): HA 3.893 3.893 4.266 -0.373 RESID 21 (W): C 177.494 177.494 177.701 -0.207 RESID 21 (W): CA 62.098 62.098 59.873 2.224 RESID 21 (W): CB 28.643 28.643 29.890 -1.247 RESID 21 (W): H 8.043 8.043 7.712 0.331 RESID 22 (L): N 122.136 122.136 121.232 0.904 RESID 22 (L): HA 3.439 3.439 3.603 -0.164 RESID 22 (L): C 178.075 178.075 178.769 -0.694 RESID 22 (L): CA 57.755 57.755 57.986 -0.231 RESID 22 (L): CB 41.970 41.970 41.227 0.743 RESID 22 (L): H 8.553 8.553 8.293 0.260 RESID 23 (V): N 118.034 118.034 118.171 -0.137 RESID 23 (V): HA 3.313 3.313 3.360 -0.047 RESID 23 (V): C 178.401 178.401 178.370 0.031 RESID 23 (V): CA 67.124 67.124 66.157 0.967 RESID 23 (V): CB 31.300 31.300 30.527 0.773 RESID 23 (V): H 8.341 8.341 8.265 0.076 RESID 24 (R): N 120.377 120.377 119.396 0.981 RESID 24 (R): HA 3.814 3.814 3.980 -0.166 RESID 24 (R): C 179.205 179.205 178.675 0.530 RESID 24 (R): CA 60.104 60.104 58.070 2.034 RESID 24 (R): CB 30.036 30.036 29.719 0.317 RESID 24 (R): H 7.856 7.856 7.988 -0.132 RESID 25 (L): N 121.668 121.668 120.451 1.217 RESID 25 (L): HA 3.663 3.663 3.881 -0.218 RESID 25 (L): C 179.943 179.943 179.059 0.884 RESID 25 (L): CA 58.048 58.048 57.336 0.712 RESID 25 (L): CB 41.028 41.028 40.804 0.224 RESID 25 (L): H 7.838 7.838 7.954 -0.116 RESID 26 (L): N 118.308 118.308 118.147 0.161 RESID 26 (L): HA 3.911 3.911 4.002 -0.091 RESID 26 (L): C 179.471 179.471 179.390 0.081 RESID 26 (L): CA 57.473 57.473 57.351 0.122 RESID 26 (L): CB 41.029 41.029 40.796 0.233 RESID 26 (L): H 8.247 8.247 8.250 -0.003 RESID 27 (S): N 115.768 115.768 113.972 1.796 RESID 27 (S): HA 4.020 4.020 4.225 -0.205 RESID 27 (S): C 174.990 174.990 175.041 -0.051 RESID 27 (S): CA 61.755 61.755 60.433 1.322 RESID 27 (S): CB 62.755 62.755 63.050 -0.295 RESID 27 (S): H 8.436 8.436 7.693 0.743 RESID 28 (K): N 117.644 117.644 117.404 0.240 RESID 28 (K): HA 4.314 4.314 4.322 -0.008 RESID 28 (K): C 175.979 175.979 176.211 -0.232 RESID 28 (K): CA 56.187 56.187 56.039 0.148 RESID 28 (K): CB 32.791 32.791 32.766 0.025 RESID 28 (K): H 7.014 7.014 7.363 -0.349 RESID 29 (N): N 118.347 118.347 117.768 0.579 RESID 29 (N): HA 5.282 5.282 5.156 0.126 RESID 29 (N): C 171.835 171.835 173.223 -1.388 RESID 29 (N): CA 52.325 52.325 51.647 0.678 RESID 29 (N): CB 41.626 41.626 39.005 2.621 RESID 29 (N): H 7.611 7.611 7.754 -0.143 RESID 30 (P): HA 4.451 4.451 4.351 0.100 RESID 30 (P): C 179.560 179.560 178.061 1.499 RESID 30 (P): CA 65.869 65.869 65.038 0.831 RESID 30 (P): CB 31.402 31.402 31.950 -0.548 RESID 31 (E): N 119.636 119.636 118.685 0.951 RESID 31 (E): HA 4.126 4.126 4.093 0.033 RESID 31 (E): C 179.253 179.253 178.801 0.452 RESID 31 (E): CA 59.672 59.672 59.993 -0.321 RESID 31 (E): CB 28.365 28.365 28.520 -0.155 RESID 31 (E): H 8.593 8.593 8.812 -0.219 RESID 32 (W): N 122.293 122.293 122.559 -0.266 RESID 32 (W): HA 4.033 4.033 4.398 -0.365 RESID 32 (W): C 178.055 178.055 178.079 -0.024 RESID 32 (W): CA 61.856 61.856 61.309 0.547 RESID 32 (W): CB 29.116 29.116 29.709 -0.593 RESID 32 (W): H 7.933 7.933 7.641 0.292 RESID 33 (L): N 117.409 117.409 120.293 -2.884 RESID 33 (L): HA 3.890 3.890 3.838 0.052 RESID 33 (L): C 177.934 177.934 179.011 -1.077 RESID 33 (L): CA 58.178 58.178 58.336 -0.157 RESID 33 (L): CB 41.558 41.558 41.218 0.340 RESID 33 (L): H 8.012 8.012 8.228 -0.216 RESID 34 (S): N 113.257 113.257 115.663 -2.406 RESID 34 (S): HA 3.975 3.975 4.057 -0.082 RESID 34 (S): C 176.363 176.363 176.506 -0.143 RESID 34 (S): CA 62.194 62.194 62.237 -0.043 RESID 34 (S): CB 62.739 62.739 62.621 0.117 RESID 34 (S): H 8.335 8.335 8.405 -0.070 RESID 35 (A): N 121.511 121.511 123.899 -2.388 RESID 35 (A): HA 3.957 3.957 3.876 0.081 RESID 35 (A): C 180.728 180.728 179.037 1.691 RESID 35 (A): CA 54.889 54.889 54.816 0.073 RESID 35 (A): CB 17.775 17.775 18.262 -0.487 RESID 35 (A): H 7.391 7.391 7.610 -0.219 RESID 36 (K): N 118.386 118.386 117.052 1.334 RESID 36 (K): HA 3.834 3.834 4.072 -0.238 RESID 36 (K): C 179.578 179.578 179.064 0.514 RESID 36 (K): CA 56.597 56.597 57.801 -1.204 RESID 36 (K): CB 30.483 30.483 32.231 -1.748 RESID 36 (K): H 7.823 7.823 7.557 0.266 RESID 37 (L): N 119.480 119.480 119.862 -0.382 RESID 37 (L): HA 3.890 3.890 4.089 -0.199 RESID 37 (L): C 178.529 178.529 178.713 -0.184 RESID 37 (L): CA 58.647 58.647 58.270 0.377 RESID 37 (L): CB 41.148 41.148 41.293 -0.145 RESID 37 (L): H 8.725 8.725 8.488 0.237 RESID 38 (R): N 115.612 115.612 116.636 -1.024 RESID 38 (R): HA 3.997 3.997 4.008 -0.011 RESID 38 (R): C 177.661 177.661 177.396 0.265 RESID 38 (R): CA 58.512 58.512 58.876 -0.364 RESID 38 (R): CB 29.935 29.935 29.812 0.123 RESID 38 (R): H 7.446 7.446 7.870 -0.424 RESID 39 (S): N 111.883 111.883 113.203 -1.320 RESID 39 (S): HA 4.160 4.160 4.262 -0.102 RESID 39 (S): C 175.401 175.401 175.664 -0.263 RESID 39 (S): CA 60.359 60.359 60.441 -0.082 RESID 39 (S): CB 63.228 63.228 63.809 -0.581 RESID 39 (S): H 7.353 7.353 7.677 -0.324 RESID 40 (F): N 117.136 117.136 119.900 -2.764 RESID 40 (F): HA 4.614 4.614 4.313 0.301 RESID 40 (F): C 175.852 175.852 176.349 -0.497 RESID 40 (F): CA 59.710 59.710 60.835 -1.125 RESID 40 (F): CB 41.694 41.694 39.205 2.489 RESID 40 (F): H 7.792 7.792 7.383 0.409 RESID 41 (L): N 119.050 119.050 119.111 -0.061 RESID 41 (L): HA 4.877 4.877 4.624 0.253 RESID 41 (L): C 174.510 174.510 176.551 -2.041 RESID 41 (L): CA 52.092 52.092 52.459 -0.367 RESID 41 (L): CB 42.037 42.037 41.511 0.526 RESID 41 (L): H 8.114 8.114 8.099 0.015 RESID 42 (P): HA 4.302 4.302 4.376 -0.074 RESID 42 (P): C 177.620 177.620 177.345 0.275 RESID 42 (P): CA 63.771 63.771 64.893 -1.122 RESID 42 (P): CB 31.681 31.681 31.917 -0.236 RESID 43 (T): N 109.752 109.752 107.443 2.309 RESID 43 (T): HA 4.256 4.256 4.395 -0.139 RESID 43 (T): C 174.467 174.467 173.834 0.633 RESID 43 (T): CA 61.657 61.657 60.563 1.094 RESID 43 (T): CB 69.450 69.450 69.147 0.302 RESID 43 (T): H 7.671 7.671 7.698 -0.027 RESID 44 (M): N 121.568 121.568 121.881 -0.313 RESID 44 (M): HA 4.363 4.363 4.088 0.275 RESID 44 (M): C 175.373 175.373 175.354 0.019 RESID 44 (M): CA 55.710 55.710 56.270 -0.560 RESID 44 (M): CB 32.989 32.989 31.713 1.276 RESID 44 (M): H 8.037 8.037 7.463 0.574 RESID 45 (D): N 121.980 121.980 123.332 -1.352 RESID 45 (D): HA 4.521 4.521 4.993 -0.472 RESID 45 (D): C 176.022 176.022 176.945 -0.923 RESID 45 (D): CA 54.371 54.371 52.327 2.044 RESID 45 (D): CB 41.147 41.147 40.061 1.086 RESID 45 (D): H 8.230 8.230 8.625 -0.395 RESID 46 (L): N 122.192 122.192 117.860 4.332 RESID 46 (L): HA 4.144 4.144 4.508 -0.364 RESID 46 (L): C 177.018 177.018 177.345 -0.327 RESID 46 (L): CA 55.913 55.913 55.388 0.525 RESID 46 (L): CB 42.176 42.176 41.933 0.243 RESID 46 (L): H 8.028 8.028 7.367 0.661 RESID 47 (D): N 120.573 120.573 119.156 1.417 RESID 47 (D): HA 4.525 4.525 4.560 -0.035 RESID 47 (D): C 176.370 176.370 175.569 0.801 RESID 47 (D): CA 54.207 54.207 54.356 -0.149 RESID 47 (D): CB 41.154 41.154 38.738 2.416 RESID 47 (D): H 8.238 8.238 8.427 -0.189 RESID 48 (C): N 118.464 118.464 118.371 0.093 RESID 48 (C): HA 4.429 4.429 4.080 0.349 RESID 48 (C): C 174.340 174.340 174.505 -0.165 RESID 48 (C): CA 58.513 58.513 58.011 0.502 RESID 48 (C): CB 27.953 27.953 27.555 0.398 RESID 48 (C): H 8.068 8.068 7.765 0.303 RESID 49 (S): N 116.784 116.784 116.932 -0.148 RESID 49 (S): HA 4.302 4.302 4.243 0.059 RESID 49 (S): C 173.897 173.897 173.961 -0.064 RESID 49 (S): CA 58.718 58.718 57.907 0.811 RESID 49 (S): CB 63.636 63.636 61.599 2.037 RESID 49 (S): H 8.185 8.185 7.890 0.295 RESID 50 (Y): N 120.886 120.886 119.789 1.097 RESID 50 (Y): HA 4.512 4.512 4.540 -0.028 RESID 50 (Y): C 174.818 174.818 176.578 -1.760 RESID 50 (Y): CA 57.486 57.486 58.317 -0.831 RESID 50 (Y): CB 38.796 38.796 38.060 0.736 RESID 50 (Y): H 7.776 7.776 6.884 0.892 RESID 51 (E): N 122.800 122.800 120.172 2.628 RESID 51 (E): HA 4.555 4.555 4.711 -0.156 RESID 51 (E): C 174.508 174.508 174.618 -0.110 RESID 51 (E): CA 53.928 53.928 53.749 0.179 RESID 51 (E): CB 30.225 30.225 29.845 0.380 RESID 51 (E): H 8.026 8.026 8.159 -0.133 RESID 52 (P): HA 4.302 4.302 4.459 -0.157 RESID 52 (P): C 176.065 176.065 177.426 -1.361 RESID 52 (P): CA 63.684 63.684 62.406 1.278 RESID 52 (P): CB 31.563 31.563 32.273 -0.710 RESID 53 (S): N 110.611 110.611 115.778 -5.167 RESID 53 (S): HA 4.302 4.302 4.382 -0.080 RESID 53 (S): C 173.858 173.858 174.101 -0.243 RESID 53 (S): CA 58.508 58.508 57.993 0.514 RESID 53 (S): CB 63.636 63.636 61.292 2.344 RESID 53 (S): H 7.934 7.934 8.654 -0.720 RESID 54 (N): N 121.155 121.155 123.159 -2.004 RESID 54 (N): HA 4.878 4.878 4.714 0.164 RESID 54 (N): C 174.167 174.167 174.885 -0.718 RESID 54 (N): CA 51.471 51.471 52.787 -1.316 RESID 54 (N): CB 39.004 39.004 37.578 1.426 RESID 54 (N): H 7.666 7.666 8.028 -0.362 RESID 55 (P): HA 4.029 4.029 4.041 -0.012 RESID 55 (P): C 177.787 177.787 178.403 -0.616 RESID 55 (P): CA 65.586 65.586 66.405 -0.819 RESID 55 (P): CB 32.363 32.363 31.867 0.495 RESID 56 (E): N 117.292 117.292 117.497 -0.205 RESID 56 (E): HA 4.070 4.070 4.358 -0.288 RESID 56 (E): C 179.258 179.258 179.398 -0.140 RESID 56 (E): CA 59.472 59.472 59.278 0.194 RESID 56 (E): CB 29.124 29.124 28.743 0.381 RESID 56 (E): H 8.153 8.153 9.040 -0.887 RESID 57 (V): N 120.730 120.730 120.352 0.378 RESID 57 (V): HA 3.568 3.568 3.703 -0.135 RESID 57 (V): C 178.039 178.039 178.011 0.028 RESID 57 (V): CA 65.965 65.965 66.020 -0.055 RESID 57 (V): CB 31.985 31.985 31.505 0.480 RESID 57 (V): H 7.556 7.556 7.933 -0.377 RESID 58 (I): N 119.892 119.892 119.814 0.078 RESID 58 (I): HA 3.710 3.710 3.691 0.019 RESID 58 (I): C 178.096 178.096 177.799 0.297 RESID 58 (I): CA 65.212 65.212 63.442 1.770 RESID 58 (I): CB 37.318 37.318 36.666 0.652 RESID 58 (I): H 7.784 7.784 8.206 -0.422 RESID 59 (H): N 117.644 117.644 120.043 -2.399 RESID 59 (H): HA 4.147 4.147 4.283 -0.136 RESID 59 (H): C 177.576 177.576 177.630 -0.054 RESID 59 (H): CA 60.495 60.495 59.999 0.496 RESID 59 (H): CB 30.279 30.279 30.430 -0.151 RESID 59 (H): H 8.350 8.350 8.514 -0.164 RESID 60 (R): N 118.248 118.248 118.465 -0.217 RESID 60 (R): HA 4.046 4.046 3.819 0.227 RESID 60 (R): C 179.642 179.642 178.743 0.899 RESID 60 (R): CA 59.946 59.946 59.556 0.390 RESID 60 (R): CB 30.307 30.307 30.101 0.206 RESID 60 (R): H 7.776 7.776 8.222 -0.446 RESID 61 (Q): N 119.475 119.475 117.703 1.772 RESID 61 (Q): HA 4.066 4.066 4.128 -0.062 RESID 61 (Q): C 178.650 178.650 178.764 -0.114 RESID 61 (Q): CA 59.025 59.025 58.422 0.603 RESID 61 (Q): CB 28.152 28.152 28.779 -0.627 RESID 61 (Q): H 8.460 8.460 7.714 0.746 RESID 62 (L): N 117.882 117.882 120.970 -3.088 RESID 62 (L): HA 4.128 4.128 4.143 -0.015 RESID 62 (L): C 179.260 179.260 179.342 -0.082 RESID 62 (L): CA 57.995 57.995 57.208 0.787 RESID 62 (L): CB 41.631 41.631 40.981 0.650 RESID 62 (L): H 8.742 8.742 8.314 0.428 RESID 63 (N): N 117.409 117.409 118.104 -0.695 RESID 63 (N): HA 4.230 4.230 4.308 -0.078 RESID 63 (N): C 178.050 178.050 177.222 0.828 RESID 63 (N): CA 56.665 56.665 55.972 0.693 RESID 63 (N): CB 38.678 38.678 38.243 0.435 RESID 63 (N): H 8.279 8.279 8.208 0.071 RESID 64 (R): N 119.753 119.753 118.890 0.863 RESID 64 (R): HA 4.042 4.042 4.140 -0.098 RESID 64 (R): C 178.914 178.914 178.735 0.179 RESID 64 (R): CA 58.860 58.860 58.063 0.797 RESID 64 (R): CB 29.769 29.769 29.882 -0.113 RESID 64 (R): H 7.784 7.784 7.677 0.107 RESID 65 (L): N 120.009 120.009 119.544 0.465 RESID 65 (L): HA 3.939 3.939 4.109 -0.170 RESID 65 (L): C 178.481 178.481 178.572 -0.091 RESID 65 (L): CA 58.307 58.307 57.251 1.056 RESID 65 (L): CB 42.457 42.457 41.623 0.834 RESID 65 (L): H 7.779 7.779 7.824 -0.045 RESID 66 (F): N 118.503 118.503 120.153 -1.650 RESID 66 (F): HA 3.975 3.975 4.370 -0.395 RESID 66 (F): C 178.269 178.269 176.190 2.079 RESID 66 (F): CA 60.837 60.837 60.636 0.201 RESID 66 (F): CB 38.751 38.751 39.108 -0.357 RESID 66 (F): H 8.287 8.287 7.603 0.684 RESID 67 (A): N 119.206 119.206 119.427 -0.221 RESID 67 (A): HA 3.899 3.899 4.276 -0.377 RESID 67 (A): C 178.876 178.876 178.925 -0.049 RESID 67 (A): CA 53.658 53.658 53.558 0.100 RESID 67 (A): CB 18.041 18.041 18.924 -0.882 RESID 67 (A): H 7.902 7.902 7.677 0.225 RESID 68 (Q): N 115.534 115.534 117.421 -1.887 RESID 68 (Q): HA 4.115 4.115 4.370 -0.255 RESID 68 (Q): C 177.274 177.274 177.034 0.240 RESID 68 (Q): CA 56.396 56.396 55.894 0.502 RESID 68 (Q): CB 28.841 28.841 30.044 -1.203 RESID 68 (Q): H 7.572 7.572 7.767 -0.195 RESID 69 (G): N 106.861 106.861 106.836 0.025 RESID 69 (G): C 173.690 173.690 173.854 -0.164 RESID 69 (G): CA 43.887 43.887 45.498 -1.611 RESID 69 (G): H 7.486 7.486 8.155 -0.669 RESID 70 (M): N 119.355 119.355 120.158 -0.803 RESID 70 (M): HA 4.117 4.117 3.002 1.115 RESID 70 (M): C 177.743 177.743 176.423 1.320 RESID 70 (M): CA 57.396 57.396 56.835 0.561 RESID 70 (M): CB 30.638 30.638 30.488 0.150 RESID 70 (M): H 8.245 8.245 8.101 0.144 RESID 71 (A): N 120.691 120.691 121.490 -0.799 RESID 71 (A): HA 4.063 4.063 4.034 0.029 RESID 71 (A): C 181.027 181.027 179.393 1.634 RESID 71 (A): CA 55.642 55.642 55.546 0.096 RESID 71 (A): CB 17.565 17.565 18.478 -0.913 RESID 71 (A): H 8.624 8.624 7.988 0.636 RESID 72 (T): N 116.354 116.354 115.551 0.803 RESID 72 (T): HA 3.825 3.825 4.065 -0.240 RESID 72 (T): C 174.861 174.861 176.367 -1.506 RESID 72 (T): CA 66.992 66.992 66.930 0.062 RESID 72 (T): CB 68.355 68.355 68.521 -0.166 RESID 72 (T): H 7.525 7.525 7.875 -0.350 RESID 73 (W): N 122.292 122.292 122.689 -0.397 RESID 73 (W): HA 4.331 4.331 4.265 0.066 RESID 73 (W): C 176.757 176.757 177.594 -0.837 RESID 73 (W): CA 60.559 60.559 61.197 -0.638 RESID 73 (W): CB 30.356 30.356 29.782 0.574 RESID 73 (W): H 8.090 8.090 8.159 -0.069 RESID 74 (K): N 115.768 115.768 118.145 -2.377 RESID 74 (K): HA 3.739 3.739 3.975 -0.236 RESID 74 (K): C 178.957 178.957 179.474 -0.517 RESID 74 (K): CA 60.433 60.433 60.214 0.219 RESID 74 (K): CB 32.322 32.322 32.183 0.139 RESID 74 (K): H 9.001 9.001 7.840 1.161 RESID 75 (S): N 115.378 115.378 115.613 -0.235 RESID 75 (S): HA 4.211 4.211 4.310 -0.099 RESID 75 (S): C 175.465 175.465 176.408 -0.943 RESID 75 (S): CA 61.999 61.999 61.583 0.416 RESID 75 (S): CB 63.160 63.160 63.095 0.065 RESID 75 (S): H 7.604 7.604 8.288 -0.684 RESID 76 (F): N 121.707 121.707 124.156 -2.449 RESID 76 (F): HA 4.016 4.016 4.230 -0.214 RESID 76 (F): C 175.983 175.983 176.819 -0.836 RESID 76 (F): CA 61.482 61.482 61.385 0.097 RESID 76 (F): CB 38.279 38.279 38.921 -0.642 RESID 76 (F): H 8.200 8.200 8.376 -0.176 RESID 77 (I): N 117.448 117.448 118.519 -1.071 RESID 77 (I): HA 3.331 3.331 3.446 -0.115 RESID 77 (I): C 177.919 177.919 178.043 -0.124 RESID 77 (I): CA 60.494 60.494 63.751 -3.257 RESID 77 (I): CB 34.722 34.722 36.196 -1.474 RESID 77 (I): H 8.193 8.193 8.678 -0.485 RESID 78 (N): N 119.831 119.831 119.702 0.129 RESID 78 (N): HA 4.218 4.218 4.369 -0.151 RESID 78 (N): C 177.228 177.228 177.201 0.027 RESID 78 (N): CA 57.791 57.791 56.769 1.022 RESID 78 (N): CB 39.304 39.304 38.635 0.669 RESID 78 (N): H 8.224 8.224 7.850 0.374 RESID 79 (D): N 119.402 119.402 121.365 -1.963 RESID 79 (D): HA 4.489 4.489 4.506 -0.017 RESID 79 (D): C 177.600 177.600 178.666 -1.066 RESID 79 (D): CA 57.575 57.575 56.981 0.594 RESID 79 (D): CB 39.917 39.917 40.483 -0.566 RESID 79 (D): H 8.028 8.028 7.631 0.397 RESID 80 (L): N 122.293 122.293 121.610 0.683 RESID 80 (L): HA 3.488 3.488 3.508 -0.020 RESID 80 (L): C 178.561 178.561 178.503 0.058 RESID 80 (L): CA 59.332 59.332 58.361 0.971 RESID 80 (L): CB 42.380 42.380 41.126 1.254 RESID 80 (L): H 8.491 8.491 8.353 0.138 RESID 81 (C): N 114.479 114.479 116.172 -1.693 RESID 81 (C): HA 3.931 3.931 4.055 -0.124 RESID 81 (C): C 176.754 176.754 177.097 -0.343 RESID 81 (C): CA 63.543 63.543 64.215 -0.672 RESID 81 (C): CB 26.657 26.657 27.049 -0.393 RESID 81 (C): H 8.169 8.169 8.055 0.114 RESID 82 (F): N 115.964 115.964 120.875 -4.911 RESID 82 (F): HA 4.322 4.322 4.251 0.071 RESID 82 (F): C 178.485 178.485 176.789 1.696 RESID 82 (F): CA 60.876 60.876 61.352 -0.476 RESID 82 (F): CB 39.831 39.831 39.771 0.060 RESID 82 (F): H 7.863 7.863 7.789 0.074 RESID 83 (E): N 116.314 116.314 118.332 -2.018 RESID 83 (E): HA 4.045 4.045 4.187 -0.142 RESID 83 (E): C 177.877 177.877 177.966 -0.089 RESID 83 (E): CA 58.745 58.745 58.567 0.178 RESID 83 (E): CB 30.278 30.278 30.326 -0.048 RESID 83 (E): H 9.049 9.049 8.625 0.424 RESID 84 (L): N 116.042 116.042 117.952 -1.910 RESID 84 (L): HA 4.237 4.237 4.022 0.215 RESID 84 (L): C 175.868 175.868 176.983 -1.115 RESID 84 (L): CA 53.657 53.657 55.944 -2.287 RESID 84 (L): CB 40.104 40.104 42.505 -2.401 RESID 84 (L): H 7.713 7.713 7.428 0.285 RESID 85 (D): N 116.940 116.940 117.328 -0.388 RESID 85 (D): HA 4.250 4.250 4.700 -0.450 RESID 85 (D): C 174.424 174.424 174.212 0.212 RESID 85 (D): CA 54.685 54.685 52.900 1.785 RESID 85 (D): CB 38.821 38.821 44.664 -5.843 RESID 85 (D): H 7.164 7.164 7.387 -0.223 RESID 87 (P): HA 4.406 4.406 4.298 0.108 RESID 87 (P): C 177.572 177.572 176.606 0.966 RESID 87 (P): CA 63.159 63.159 64.129 -0.970 RESID 87 (P): CB 32.260 32.260 31.146 1.113 RESID 88 (L): N 122.410 122.410 123.593 -1.183 RESID 88 (L): HA 3.931 3.931 4.097 -0.166 RESID 88 (L): C 179.214 179.214 178.125 1.089 RESID 88 (L): CA 57.281 57.281 56.029 1.252 RESID 88 (L): CB 41.080 41.080 42.225 -1.145 RESID 88 (L): H 8.271 8.271 8.119 0.152 RESID 91 (E): N 121.224 121.224 120.936 0.288 RESID 91 (E): HA 3.537 3.537 4.216 -0.679 RESID 91 (E): C 176.926 176.926 178.177 -1.251 RESID 91 (E): CA 61.079 61.079 59.100 1.979 RESID 91 (E): CB 29.485 29.485 29.187 0.298 RESID 91 (E): H 7.775 7.775 8.253 -0.478 RESID 92 (I): N 115.836 115.836 120.595 -4.759 RESID 92 (I): HA 3.910 3.910 3.974 -0.064 RESID 92 (I): C 177.704 177.704 175.613 2.091 RESID 92 (I): CA 66.030 66.030 64.589 1.441 RESID 92 (I): CB 34.451 34.451 35.038 -0.587 RESID 92 (I): H 8.259 8.259 8.298 -0.039 RESID 93 (P): HA 4.117 4.117 4.292 -0.175 RESID 93 (P): C 178.653 178.653 178.001 0.652 RESID 93 (P): CA 66.003 66.003 65.822 0.181 RESID 93 (P): CB 31.136 31.136 31.148 -0.012 RESID 94 (L): N 114.952 114.952 115.442 -0.490 RESID 94 (L): HA 4.126 4.126 4.513 -0.387 RESID 94 (L): C 180.119 180.119 179.167 0.952 RESID 94 (L): CA 57.785 57.785 56.392 1.393 RESID 94 (L): CB 42.760 42.760 42.029 0.730 RESID 94 (L): H 7.657 7.657 7.821 -0.164 RESID 95 (V): N 119.986 119.986 118.866 1.120 RESID 95 (V): HA 4.008 4.008 4.246 -0.238 RESID 95 (V): C 177.559 177.559 178.255 -0.696 RESID 95 (V): CA 66.666 66.666 66.248 0.418 RESID 95 (V): CB 31.714 31.714 31.297 0.417 RESID 95 (V): H 8.873 8.873 8.151 0.722 RESID 96 (S): N 111.863 111.863 114.953 -3.090 RESID 96 (S): HA 4.598 4.598 4.375 0.223 RESID 96 (S): C 175.113 175.113 176.139 -1.026 RESID 96 (S): CA 59.163 59.163 60.462 -1.299 RESID 96 (S): CB 63.552 63.552 63.131 0.421 RESID 96 (S): H 7.823 7.823 8.076 -0.253 RESID 97 (I): N 120.300 120.300 122.532 -2.232 RESID 97 (I): HA 3.819 3.819 3.949 -0.130 RESID 97 (I): C 174.601 174.601 176.549 -1.948 RESID 97 (I): CA 63.804 63.804 61.896 1.908 RESID 97 (I): CB 39.059 39.059 37.820 1.239 RESID 97 (I): H 7.014 7.014 7.692 -0.678 RESID 98 (W): N 120.222 120.222 120.682 -0.460 RESID 98 (W): HA 4.062 4.062 3.586 0.476 RESID 98 (W): C 176.502 176.502 175.759 0.743 RESID 98 (W): CA 57.790 57.790 59.487 -1.698 RESID 98 (W): CB 28.963 28.963 29.826 -0.863 RESID 98 (W): H 7.651 7.651 7.373 0.278 RESID 99 (G): N 109.003 109.003 103.685 5.318 RESID 99 (G): C 170.846 170.846 171.640 -0.794 RESID 99 (G): CA 44.637 44.637 44.417 0.220 RESID 99 (G): H 7.240 7.240 7.494 -0.254 RESID 100 (P): HA 4.299 4.299 4.686 -0.387 RESID 100 (P): C 176.200 176.200 175.808 0.392 RESID 100 (P): CA 63.004 63.004 62.714 0.290 RESID 100 (P): CB 31.808 31.808 31.209 0.599 N HA C CA CB H RESID 3 (L): -3.436 -0.208 -0.776 0.307 -0.827 0.470 RESID 4 (G): 2.120 ----- -1.016 -0.181 ----- -0.267 RESID 5 (S): -2.788 -0.056 -0.965 -0.717 0.103 0.005 RESID 6 (M): -2.251 0.085 -0.317 -1.815 0.374 -0.535 RESID 7 (D): 2.831 -0.448 -0.343 -0.151 1.050 -0.182 RESID 8 (A): 1.751 -0.143 0.332 -0.761 -0.015 0.750 RESID 9 (E): -0.176 0.142 -0.928 -1.644 1.150 -0.273 RESID 10 (S): 1.464 -0.105 0.345 -0.653 0.033 0.190 RESID 11 (I): 0.565 -0.136 -1.073 -0.252 0.465 0.490 RESID 12 (R): 3.638 -0.294 0.682 2.642 0.053 0.099 RESID 13 (L): -1.860 0.072 1.166 -1.240 0.658 0.503 RESID 16 (E): -1.902 -0.009 -0.193 -0.559 -0.014 -0.412 RESID 17 (N): 0.807 0.019 -0.091 -0.798 -0.290 0.409 RESID 18 (L): 2.548 -0.104 -0.353 0.127 -0.076 0.645 RESID 19 (W): -2.085 -0.089 -0.238 0.484 -0.814 -0.551 RESID 20 (A): -2.924 0.171 1.356 -0.082 0.208 -0.643 RESID 21 (W): -1.132 -0.373 -0.207 2.224 -1.247 0.331 RESID 22 (L): 0.904 -0.164 -0.694 -0.231 0.743 0.260 RESID 23 (V): -0.137 -0.047 0.031 0.967 0.773 0.076 RESID 24 (R): 0.981 -0.166 0.530 2.034 0.317 -0.132 RESID 25 (L): 1.217 -0.218 0.884 0.712 0.224 -0.116 RESID 26 (L): 0.161 -0.091 0.081 0.122 0.233 -0.003 RESID 27 (S): 1.796 -0.205 -0.051 1.322 -0.295 0.743 RESID 28 (K): 0.240 -0.008 -0.232 0.148 0.025 -0.349 RESID 29 (N): 0.579 0.126 -1.388 0.678 2.621 -0.143 RESID 30 (P): ----- 0.100 1.499 0.831 -0.548 ----- RESID 31 (E): 0.951 0.033 0.452 -0.321 -0.155 -0.219 RESID 32 (W): -0.266 -0.365 -0.024 0.547 -0.593 0.292 RESID 33 (L): -2.884 0.052 -1.077 -0.157 0.340 -0.216 RESID 34 (S): -2.406 -0.082 -0.143 -0.043 0.117 -0.070 RESID 35 (A): -2.388 0.081 1.691 0.073 -0.487 -0.219 RESID 36 (K): 1.334 -0.238 0.514 -1.204 -1.748 0.266 RESID 37 (L): -0.382 -0.199 -0.184 0.377 -0.145 0.237 RESID 38 (R): -1.024 -0.011 0.265 -0.364 0.123 -0.424 RESID 39 (S): -1.320 -0.102 -0.263 -0.082 -0.581 -0.324 RESID 40 (F): -2.764 0.301 -0.497 -1.125 2.489 0.409 RESID 41 (L): -0.061 0.253 -2.041 -0.367 0.526 0.015 RESID 42 (P): ----- -0.074 0.275 -1.122 -0.236 ----- RESID 43 (T): 2.309 -0.139 0.633 1.094 0.302 -0.027 RESID 44 (M): -0.313 0.275 0.019 -0.560 1.276 0.574 RESID 45 (D): -1.352 -0.472 -0.923 2.044 1.086 -0.395 RESID 46 (L): 4.332 -0.364 -0.327 0.525 0.243 0.661 RESID 47 (D): 1.417 -0.035 0.801 -0.149 2.416 -0.189 RESID 48 (C): 0.093 0.349 -0.165 0.502 0.398 0.303 RESID 49 (S): -0.148 0.059 -0.064 0.811 2.037 0.295 RESID 50 (Y): 1.097 -0.028 -1.760 -0.831 0.736 0.892 RESID 51 (E): 2.628 -0.156 -0.110 0.179 0.380 -0.133 RESID 52 (P): ----- -0.157 -1.361 1.278 -0.710 ----- RESID 53 (S): -5.167 -0.080 -0.243 0.514 2.344 -0.720 RESID 54 (N): -2.004 0.164 -0.718 -1.316 1.426 -0.362 RESID 55 (P): ----- -0.012 -0.616 -0.819 0.495 ----- RESID 56 (E): -0.205 -0.288 -0.140 0.194 0.381 -0.887 RESID 57 (V): 0.378 -0.135 0.028 -0.055 0.480 -0.377 RESID 58 (I): 0.078 0.019 0.297 1.770 0.652 -0.422 RESID 59 (H): -2.399 -0.136 -0.054 0.496 -0.151 -0.164 RESID 60 (R): -0.217 0.227 0.899 0.390 0.206 -0.446 RESID 61 (Q): 1.772 -0.062 -0.114 0.603 -0.627 0.746 RESID 62 (L): -3.088 -0.015 -0.082 0.787 0.650 0.428 RESID 63 (N): -0.695 -0.078 0.828 0.693 0.435 0.071 RESID 64 (R): 0.863 -0.098 0.179 0.797 -0.113 0.107 RESID 65 (L): 0.465 -0.170 -0.091 1.056 0.834 -0.045 RESID 66 (F): -1.650 -0.395 2.079 0.201 -0.357 0.684 RESID 67 (A): -0.221 -0.377 -0.049 0.100 -0.882 0.225 RESID 68 (Q): -1.887 -0.255 0.240 0.502 -1.203 -0.195 RESID 69 (G): 0.025 ----- -0.164 -1.611 ----- -0.669 RESID 70 (M): -0.803 1.115 1.320 0.561 0.150 0.144 RESID 71 (A): -0.799 0.029 1.634 0.096 -0.913 0.636 RESID 72 (T): 0.803 -0.240 -1.506 0.062 -0.166 -0.350 RESID 73 (W): -0.397 0.066 -0.837 -0.638 0.574 -0.069 RESID 74 (K): -2.377 -0.236 -0.517 0.219 0.139 1.161 RESID 75 (S): -0.235 -0.099 -0.943 0.416 0.065 -0.684 RESID 76 (F): -2.449 -0.214 -0.836 0.097 -0.642 -0.176 RESID 77 (I): -1.071 -0.115 -0.124 -3.257 -1.474 -0.485 RESID 78 (N): 0.129 -0.151 0.027 1.022 0.669 0.374 RESID 79 (D): -1.963 -0.017 -1.066 0.594 -0.566 0.397 RESID 80 (L): 0.683 -0.020 0.058 0.971 1.254 0.138 RESID 81 (C): -1.693 -0.124 -0.343 -0.672 -0.393 0.114 RESID 82 (F): -4.911 0.071 1.696 -0.476 0.060 0.074 RESID 83 (E): -2.018 -0.142 -0.089 0.178 -0.048 0.424 RESID 84 (L): -1.910 0.215 -1.115 -2.287 -2.401 0.285 RESID 85 (D): -0.388 -0.450 0.212 1.785 -5.843 -0.223 RESID 87 (P): ----- 0.108 0.966 -0.970 1.113 ----- RESID 88 (L): -1.183 -0.166 1.089 1.252 -1.145 0.152 RESID 91 (E): 0.288 -0.679 -1.251 1.979 0.298 -0.478 RESID 92 (I): -4.759 -0.064 2.091 1.441 -0.587 -0.039 RESID 93 (P): ----- -0.175 0.652 0.181 -0.012 ----- RESID 94 (L): -0.490 -0.387 0.952 1.393 0.730 -0.164 RESID 95 (V): 1.120 -0.238 -0.696 0.418 0.417 0.722 RESID 96 (S): -3.090 0.223 -1.026 -1.299 0.421 -0.253 RESID 97 (I): -2.232 -0.130 -1.948 1.908 1.239 -0.678 RESID 98 (W): -0.460 0.476 0.743 -1.698 -0.863 0.278 RESID 99 (G): 5.318 ----- -0.794 0.220 ----- -0.254 RESID 100 (P): ----- -0.387 0.392 0.290 0.599 ----- DATA CS_STAT_INFO N RMS: 1.990 ppm Count: 86 Average Difference: 0.431 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 97 Average Difference: 0.067 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 94 Average Difference: 0.045 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 94 Average Difference: -0.131 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 91 Average Difference: -0.119 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 86 Average Difference: -0.025 +/- 0.425 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.513 -0.103 RESID 2 (P): C 176.929 176.929 176.154 0.775 RESID 2 (P): CA 63.141 63.141 62.903 0.238 RESID 2 (P): CB 32.234 32.234 31.518 0.716 RESID 3 (L): N 121.746 121.746 121.419 0.327 RESID 3 (L): HA 4.277 4.277 4.101 0.176 RESID 3 (L): C 177.789 177.789 177.250 0.539 RESID 3 (L): CA 55.367 55.367 54.648 0.719 RESID 3 (L): CB 42.157 42.157 42.148 0.009 RESID 3 (L): H 8.420 8.420 8.078 0.342 RESID 4 (G): N 109.400 109.400 107.931 1.469 RESID 4 (G): C 174.208 174.208 174.314 -0.106 RESID 4 (G): CA 45.255 45.255 45.282 -0.027 RESID 4 (G): H 8.326 8.326 8.494 -0.168 RESID 5 (S): N 115.339 115.339 119.168 -3.829 RESID 5 (S): HA 4.363 4.363 4.152 0.211 RESID 5 (S): C 174.549 174.549 174.456 0.093 RESID 5 (S): CA 58.443 58.443 59.037 -0.594 RESID 5 (S): CB 63.773 63.773 63.037 0.736 RESID 5 (S): H 8.098 8.098 8.279 -0.181 RESID 6 (M): N 121.404 121.404 126.655 -5.251 RESID 6 (M): HA 4.427 4.427 4.457 -0.030 RESID 6 (M): C 175.724 175.724 174.600 1.124 RESID 6 (M): CA 55.612 55.612 55.526 0.086 RESID 6 (M): CB 32.874 32.874 31.501 1.373 RESID 6 (M): H 8.326 8.326 8.801 -0.475 RESID 7 (D): N 120.769 120.769 119.312 1.457 RESID 7 (D): HA 4.517 4.517 4.883 -0.366 RESID 7 (D): C 176.111 176.111 175.931 0.180 RESID 7 (D): CA 54.136 54.136 54.371 -0.235 RESID 7 (D): CB 41.285 41.285 42.523 -1.238 RESID 7 (D): H 8.114 8.114 8.320 -0.206 RESID 8 (A): N 123.543 123.543 122.755 0.788 RESID 8 (A): HA 4.059 4.059 4.071 -0.012 RESID 8 (A): C 178.788 178.788 178.737 0.051 RESID 8 (A): CA 53.931 53.931 55.152 -1.221 RESID 8 (A): CB 18.927 18.927 18.623 0.304 RESID 8 (A): H 8.248 8.248 7.774 0.474 RESID 9 (E): N 118.034 118.034 117.885 0.149 RESID 9 (E): HA 4.126 4.126 3.964 0.162 RESID 9 (E): C 177.485 177.485 178.979 -1.494 RESID 9 (E): CA 57.840 57.840 59.454 -1.614 RESID 9 (E): CB 29.602 29.602 28.104 1.498 RESID 9 (E): H 8.255 8.255 8.857 -0.602 RESID 10 (S): N 115.260 115.260 115.439 -0.179 RESID 10 (S): HA 4.232 4.232 4.187 0.045 RESID 10 (S): C 175.552 175.552 175.556 -0.004 RESID 10 (S): CA 60.015 60.015 60.949 -0.934 RESID 10 (S): CB 63.225 63.225 62.773 0.452 RESID 10 (S): H 7.992 7.992 7.894 0.098 RESID 11 (I): N 121.199 121.199 119.251 1.948 RESID 11 (I): HA 3.890 3.890 4.014 -0.124 RESID 11 (I): C 176.411 176.411 177.155 -0.744 RESID 11 (I): CA 62.750 62.750 62.461 0.289 RESID 11 (I): CB 38.273 38.273 38.273 -0.000 RESID 11 (I): H 7.729 7.729 7.439 0.290 RESID 12 (R): N 121.248 121.248 117.808 3.440 RESID 12 (R): HA 4.113 4.113 4.240 -0.127 RESID 12 (R): C 176.970 176.970 176.281 0.689 RESID 12 (R): CA 57.077 57.077 57.486 -0.409 RESID 12 (R): CB 30.496 30.496 31.270 -0.774 RESID 12 (R): H 7.853 7.853 8.060 -0.207 RESID 13 (L): N 120.701 120.701 118.598 2.103 RESID 13 (L): HA 4.218 4.218 4.594 -0.376 RESID 13 (L): C 177.620 177.620 173.844 3.776 RESID 13 (L): CA 55.297 55.297 54.928 0.369 RESID 13 (L): CB 42.174 42.174 43.758 -1.583 RESID 13 (L): H 8.020 8.020 7.695 0.325 RESID 16 (E): N 120.417 120.417 121.989 -1.572 RESID 16 (E): HA 4.125 4.125 4.042 0.083 RESID 16 (E): C 178.929 178.929 178.380 0.549 RESID 16 (E): CA 59.605 59.605 59.624 -0.019 RESID 16 (E): CB 29.391 29.391 29.605 -0.214 RESID 16 (E): H 8.465 8.465 8.998 -0.533 RESID 17 (N): N 118.855 118.855 118.163 0.692 RESID 17 (N): HA 4.619 4.619 4.612 0.007 RESID 17 (N): C 177.835 177.835 177.653 0.182 RESID 17 (N): CA 55.538 55.538 56.223 -0.685 RESID 17 (N): CB 38.211 38.211 38.703 -0.492 RESID 17 (N): H 8.428 8.428 9.077 -0.649 RESID 18 (L): N 123.972 123.972 120.635 3.337 RESID 18 (L): HA 4.220 4.220 4.296 -0.076 RESID 18 (L): C 178.248 178.248 178.499 -0.251 RESID 18 (L): CA 57.885 57.885 57.747 0.138 RESID 18 (L): CB 41.697 41.697 41.705 -0.008 RESID 18 (L): H 8.208 8.208 7.664 0.544 RESID 19 (W): N 119.362 119.362 121.623 -2.261 RESID 19 (W): HA 4.166 4.166 4.293 -0.127 RESID 19 (W): C 177.617 177.617 177.738 -0.121 RESID 19 (W): CA 60.896 60.896 60.695 0.201 RESID 19 (W): CB 29.427 29.427 29.989 -0.562 RESID 19 (W): H 8.316 8.316 7.619 0.697 RESID 20 (A): N 118.581 118.581 121.735 -3.154 RESID 20 (A): HA 4.050 4.050 3.959 0.091 RESID 20 (A): C 180.422 180.422 179.223 1.199 RESID 20 (A): CA 55.164 55.164 55.328 -0.163 RESID 20 (A): CB 18.040 18.040 17.870 0.170 RESID 20 (A): H 7.957 7.957 8.533 -0.576 RESID 21 (W): N 119.753 119.753 120.663 -0.910 RESID 21 (W): HA 3.893 3.893 4.274 -0.381 RESID 21 (W): C 177.494 177.494 177.693 -0.199 RESID 21 (W): CA 62.098 62.098 59.853 2.245 RESID 21 (W): CB 28.643 28.643 29.715 -1.073 RESID 21 (W): H 8.043 8.043 8.069 -0.026 RESID 22 (L): N 122.136 122.136 121.296 0.840 RESID 22 (L): HA 3.439 3.439 3.429 0.010 RESID 22 (L): C 178.075 178.075 178.486 -0.411 RESID 22 (L): CA 57.755 57.755 57.902 -0.147 RESID 22 (L): CB 41.970 41.970 41.677 0.293 RESID 22 (L): H 8.553 8.553 8.152 0.401 RESID 23 (V): N 118.034 118.034 118.811 -0.777 RESID 23 (V): HA 3.313 3.313 3.232 0.081 RESID 23 (V): C 178.401 178.401 177.857 0.544 RESID 23 (V): CA 67.124 67.124 66.577 0.547 RESID 23 (V): CB 31.300 31.300 31.221 0.079 RESID 23 (V): H 8.341 8.341 8.296 0.045 RESID 24 (R): N 120.377 120.377 119.167 1.210 RESID 24 (R): HA 3.814 3.814 3.986 -0.172 RESID 24 (R): C 179.205 179.205 178.599 0.606 RESID 24 (R): CA 60.104 60.104 58.224 1.880 RESID 24 (R): CB 30.036 30.036 29.703 0.332 RESID 24 (R): H 7.856 7.856 7.915 -0.059 RESID 25 (L): N 121.668 121.668 120.534 1.134 RESID 25 (L): HA 3.663 3.663 3.939 -0.276 RESID 25 (L): C 179.943 179.943 179.433 0.510 RESID 25 (L): CA 58.048 58.048 57.392 0.656 RESID 25 (L): CB 41.028 41.028 40.846 0.182 RESID 25 (L): H 7.838 7.838 7.993 -0.155 RESID 26 (L): N 118.308 118.308 118.080 0.228 RESID 26 (L): HA 3.911 3.911 4.034 -0.123 RESID 26 (L): C 179.471 179.471 179.401 0.070 RESID 26 (L): CA 57.473 57.473 57.278 0.195 RESID 26 (L): CB 41.029 41.029 40.930 0.099 RESID 26 (L): H 8.247 8.247 8.414 -0.167 RESID 27 (S): N 115.768 115.768 114.470 1.298 RESID 27 (S): HA 4.020 4.020 4.300 -0.280 RESID 27 (S): C 174.990 174.990 175.399 -0.409 RESID 27 (S): CA 61.755 61.755 60.655 1.100 RESID 27 (S): CB 62.755 62.755 62.889 -0.134 RESID 27 (S): H 8.436 8.436 8.288 0.148 RESID 28 (K): N 117.644 117.644 118.675 -1.031 RESID 28 (K): HA 4.314 4.314 4.304 0.010 RESID 28 (K): C 175.979 175.979 176.326 -0.347 RESID 28 (K): CA 56.187 56.187 56.556 -0.369 RESID 28 (K): CB 32.791 32.791 33.239 -0.447 RESID 28 (K): H 7.014 7.014 7.383 -0.369 RESID 29 (N): N 118.347 118.347 117.462 0.885 RESID 29 (N): HA 5.282 5.282 5.271 0.011 RESID 29 (N): C 171.835 171.835 173.421 -1.586 RESID 29 (N): CA 52.325 52.325 51.494 0.831 RESID 29 (N): CB 41.626 41.626 39.710 1.916 RESID 29 (N): H 7.611 7.611 7.826 -0.215 RESID 30 (P): HA 4.451 4.451 4.471 -0.020 RESID 30 (P): C 179.560 179.560 178.428 1.132 RESID 30 (P): CA 65.869 65.869 65.068 0.801 RESID 30 (P): CB 31.402 31.402 31.950 -0.548 RESID 31 (E): N 119.636 119.636 118.244 1.392 RESID 31 (E): HA 4.126 4.126 4.103 0.023 RESID 31 (E): C 179.253 179.253 178.846 0.407 RESID 31 (E): CA 59.672 59.672 59.697 -0.025 RESID 31 (E): CB 28.365 28.365 29.059 -0.694 RESID 31 (E): H 8.593 8.593 8.998 -0.405 RESID 32 (W): N 122.293 122.293 121.733 0.560 RESID 32 (W): HA 4.033 4.033 4.392 -0.359 RESID 32 (W): C 178.055 178.055 177.990 0.065 RESID 32 (W): CA 61.856 61.856 61.104 0.752 RESID 32 (W): CB 29.116 29.116 29.844 -0.728 RESID 32 (W): H 7.933 7.933 7.661 0.272 RESID 33 (L): N 117.409 117.409 120.225 -2.816 RESID 33 (L): HA 3.890 3.890 3.764 0.126 RESID 33 (L): C 177.934 177.934 178.950 -1.016 RESID 33 (L): CA 58.178 58.178 58.220 -0.042 RESID 33 (L): CB 41.558 41.558 41.256 0.302 RESID 33 (L): H 8.012 8.012 8.369 -0.357 RESID 34 (S): N 113.257 113.257 115.144 -1.887 RESID 34 (S): HA 3.975 3.975 4.037 -0.062 RESID 34 (S): C 176.363 176.363 176.604 -0.241 RESID 34 (S): CA 62.194 62.194 62.227 -0.033 RESID 34 (S): CB 62.739 62.739 62.585 0.154 RESID 34 (S): H 8.335 8.335 8.372 -0.037 RESID 35 (A): N 121.511 121.511 123.665 -2.154 RESID 35 (A): HA 3.957 3.957 3.842 0.115 RESID 35 (A): C 180.728 180.728 179.147 1.581 RESID 35 (A): CA 54.889 54.889 54.883 0.006 RESID 35 (A): CB 17.775 17.775 18.209 -0.434 RESID 35 (A): H 7.391 7.391 7.387 0.004 RESID 36 (K): N 118.386 118.386 117.402 0.984 RESID 36 (K): HA 3.834 3.834 4.006 -0.172 RESID 36 (K): C 179.578 179.578 179.047 0.531 RESID 36 (K): CA 56.597 56.597 57.738 -1.141 RESID 36 (K): CB 30.483 30.483 31.875 -1.392 RESID 36 (K): H 7.823 7.823 7.433 0.390 RESID 37 (L): N 119.480 119.480 119.546 -0.066 RESID 37 (L): HA 3.890 3.890 4.091 -0.201 RESID 37 (L): C 178.529 178.529 178.787 -0.258 RESID 37 (L): CA 58.647 58.647 58.182 0.465 RESID 37 (L): CB 41.148 41.148 41.282 -0.134 RESID 37 (L): H 8.725 8.725 8.544 0.181 RESID 38 (R): N 115.612 115.612 116.781 -1.169 RESID 38 (R): HA 3.997 3.997 4.013 -0.016 RESID 38 (R): C 177.661 177.661 177.380 0.281 RESID 38 (R): CA 58.512 58.512 58.956 -0.444 RESID 38 (R): CB 29.935 29.935 29.840 0.095 RESID 38 (R): H 7.446 7.446 7.589 -0.143 RESID 39 (S): N 111.883 111.883 113.286 -1.403 RESID 39 (S): HA 4.160 4.160 4.185 -0.025 RESID 39 (S): C 175.401 175.401 175.701 -0.300 RESID 39 (S): CA 60.359 60.359 59.806 0.553 RESID 39 (S): CB 63.228 63.228 63.351 -0.123 RESID 39 (S): H 7.353 7.353 7.470 -0.117 RESID 40 (F): N 117.136 117.136 119.578 -2.442 RESID 40 (F): HA 4.614 4.614 4.426 0.188 RESID 40 (F): C 175.852 175.852 176.062 -0.210 RESID 40 (F): CA 59.710 59.710 60.279 -0.569 RESID 40 (F): CB 41.694 41.694 39.659 2.035 RESID 40 (F): H 7.792 7.792 7.515 0.277 RESID 41 (L): N 119.050 119.050 119.084 -0.034 RESID 41 (L): HA 4.877 4.877 4.601 0.276 RESID 41 (L): C 174.510 174.510 176.171 -1.661 RESID 41 (L): CA 52.092 52.092 52.738 -0.646 RESID 41 (L): CB 42.037 42.037 41.343 0.694 RESID 41 (L): H 8.114 8.114 8.035 0.079 RESID 42 (P): HA 4.302 4.302 4.374 -0.072 RESID 42 (P): C 177.620 177.620 177.804 -0.184 RESID 42 (P): CA 63.771 63.771 64.658 -0.887 RESID 42 (P): CB 31.681 31.681 32.041 -0.360 RESID 43 (T): N 109.752 109.752 110.220 -0.468 RESID 43 (T): HA 4.256 4.256 4.283 -0.027 RESID 43 (T): C 174.467 174.467 173.828 0.639 RESID 43 (T): CA 61.657 61.657 61.206 0.451 RESID 43 (T): CB 69.450 69.450 68.957 0.492 RESID 43 (T): H 7.671 7.671 7.875 -0.204 RESID 44 (M): N 121.568 121.568 120.429 1.139 RESID 44 (M): HA 4.363 4.363 4.104 0.259 RESID 44 (M): C 175.373 175.373 174.866 0.507 RESID 44 (M): CA 55.710 55.710 55.982 -0.272 RESID 44 (M): CB 32.989 32.989 31.887 1.102 RESID 44 (M): H 8.037 8.037 7.305 0.732 RESID 45 (D): N 121.980 121.980 119.366 2.614 RESID 45 (D): HA 4.521 4.521 4.649 -0.128 RESID 45 (D): C 176.022 176.022 175.774 0.248 RESID 45 (D): CA 54.371 54.371 52.837 1.534 RESID 45 (D): CB 41.147 41.147 38.903 2.244 RESID 45 (D): H 8.230 8.230 8.664 -0.434 RESID 46 (L): N 122.192 122.192 115.189 7.003 RESID 46 (L): HA 4.144 4.144 4.476 -0.332 RESID 46 (L): C 177.018 177.018 177.281 -0.263 RESID 46 (L): CA 55.913 55.913 55.950 -0.037 RESID 46 (L): CB 42.176 42.176 42.203 -0.027 RESID 46 (L): H 8.028 8.028 7.245 0.783 RESID 47 (D): N 120.573 120.573 117.518 3.055 RESID 47 (D): HA 4.525 4.525 4.581 -0.056 RESID 47 (D): C 176.370 176.370 176.017 0.353 RESID 47 (D): CA 54.207 54.207 54.904 -0.697 RESID 47 (D): CB 41.154 41.154 41.116 0.038 RESID 47 (D): H 8.238 8.238 8.482 -0.244 RESID 48 (C): N 118.464 118.464 119.144 -0.680 RESID 48 (C): HA 4.429 4.429 4.479 -0.050 RESID 48 (C): C 174.340 174.340 174.295 0.045 RESID 48 (C): CA 58.513 58.513 58.100 0.413 RESID 48 (C): CB 27.953 27.953 26.573 1.380 RESID 48 (C): H 8.068 8.068 7.378 0.690 RESID 49 (S): N 116.784 116.784 117.953 -1.169 RESID 49 (S): HA 4.302 4.302 3.999 0.303 RESID 49 (S): C 173.897 173.897 174.528 -0.631 RESID 49 (S): CA 58.718 58.718 58.892 -0.174 RESID 49 (S): CB 63.636 63.636 62.303 1.333 RESID 49 (S): H 8.185 8.185 7.843 0.342 RESID 50 (Y): N 120.886 120.886 122.825 -1.939 RESID 50 (Y): HA 4.512 4.512 4.443 0.069 RESID 50 (Y): C 174.818 174.818 176.269 -1.451 RESID 50 (Y): CA 57.486 57.486 58.053 -0.567 RESID 50 (Y): CB 38.796 38.796 38.175 0.621 RESID 50 (Y): H 7.776 7.776 7.181 0.595 RESID 51 (E): N 122.800 122.800 117.962 4.838 RESID 51 (E): HA 4.555 4.555 4.762 -0.207 RESID 51 (E): C 174.508 174.508 174.231 0.277 RESID 51 (E): CA 53.928 53.928 52.984 0.944 RESID 51 (E): CB 30.225 30.225 32.338 -2.113 RESID 51 (E): H 8.026 8.026 7.623 0.403 RESID 52 (P): HA 4.302 4.302 4.444 -0.142 RESID 52 (P): C 176.065 176.065 177.141 -1.076 RESID 52 (P): CA 63.684 63.684 62.899 0.785 RESID 52 (P): CB 31.563 31.563 32.319 -0.756 RESID 53 (S): N 110.611 110.611 113.110 -2.499 RESID 53 (S): HA 4.302 4.302 4.301 0.001 RESID 53 (S): C 173.858 173.858 174.040 -0.182 RESID 53 (S): CA 58.508 58.508 58.267 0.241 RESID 53 (S): CB 63.636 63.636 61.070 2.566 RESID 53 (S): H 7.934 7.934 8.495 -0.561 RESID 54 (N): N 121.155 121.155 122.215 -1.060 RESID 54 (N): HA 4.878 4.878 4.905 -0.027 RESID 54 (N): C 174.167 174.167 175.239 -1.072 RESID 54 (N): CA 51.471 51.471 51.693 -0.222 RESID 54 (N): CB 39.004 39.004 38.364 0.640 RESID 54 (N): H 7.666 7.666 8.145 -0.479 RESID 55 (P): HA 4.029 4.029 4.255 -0.226 RESID 55 (P): C 177.787 177.787 178.356 -0.569 RESID 55 (P): CA 65.586 65.586 65.925 -0.339 RESID 55 (P): CB 32.363 32.363 32.014 0.349 RESID 56 (E): N 117.292 117.292 117.009 0.283 RESID 56 (E): HA 4.070 4.070 4.332 -0.262 RESID 56 (E): C 179.258 179.258 178.538 0.720 RESID 56 (E): CA 59.472 59.472 58.902 0.570 RESID 56 (E): CB 29.124 29.124 29.026 0.098 RESID 56 (E): H 8.153 8.153 8.778 -0.625 RESID 57 (V): N 120.730 120.730 120.998 -0.268 RESID 57 (V): HA 3.568 3.568 3.849 -0.281 RESID 57 (V): C 178.039 178.039 177.852 0.187 RESID 57 (V): CA 65.965 65.965 65.953 0.012 RESID 57 (V): CB 31.985 31.985 31.949 0.036 RESID 57 (V): H 7.556 7.556 7.638 -0.082 RESID 58 (I): N 119.892 119.892 119.811 0.081 RESID 58 (I): HA 3.710 3.710 3.980 -0.270 RESID 58 (I): C 178.096 178.096 178.251 -0.155 RESID 58 (I): CA 65.212 65.212 63.150 2.062 RESID 58 (I): CB 37.318 37.318 36.206 1.112 RESID 58 (I): H 7.784 7.784 8.302 -0.518 RESID 59 (H): N 117.644 117.644 119.840 -2.196 RESID 59 (H): HA 4.147 4.147 4.506 -0.359 RESID 59 (H): C 177.576 177.576 177.402 0.174 RESID 59 (H): CA 60.495 60.495 60.926 -0.431 RESID 59 (H): CB 30.279 30.279 30.524 -0.245 RESID 59 (H): H 8.350 8.350 8.331 0.019 RESID 60 (R): N 118.248 118.248 119.494 -1.246 RESID 60 (R): HA 4.046 4.046 3.915 0.131 RESID 60 (R): C 179.642 179.642 178.439 1.203 RESID 60 (R): CA 59.946 59.946 58.869 1.077 RESID 60 (R): CB 30.307 30.307 29.230 1.077 RESID 60 (R): H 7.776 7.776 7.854 -0.078 RESID 61 (Q): N 119.475 119.475 118.344 1.131 RESID 61 (Q): HA 4.066 4.066 3.996 0.070 RESID 61 (Q): C 178.650 178.650 178.627 0.023 RESID 61 (Q): CA 59.025 59.025 58.788 0.237 RESID 61 (Q): CB 28.152 28.152 28.569 -0.416 RESID 61 (Q): H 8.460 8.460 7.576 0.884 RESID 62 (L): N 117.882 117.882 118.844 -0.962 RESID 62 (L): HA 4.128 4.128 4.249 -0.121 RESID 62 (L): C 179.260 179.260 178.660 0.600 RESID 62 (L): CA 57.995 57.995 56.587 1.408 RESID 62 (L): CB 41.631 41.631 41.292 0.339 RESID 62 (L): H 8.742 8.742 8.303 0.439 RESID 63 (N): N 117.409 117.409 118.842 -1.433 RESID 63 (N): HA 4.230 4.230 3.886 0.344 RESID 63 (N): C 178.050 178.050 177.383 0.667 RESID 63 (N): CA 56.665 56.665 56.479 0.186 RESID 63 (N): CB 38.678 38.678 38.486 0.192 RESID 63 (N): H 8.279 8.279 8.458 -0.179 RESID 64 (R): N 119.753 119.753 118.776 0.977 RESID 64 (R): HA 4.042 4.042 3.999 0.043 RESID 64 (R): C 178.914 178.914 178.720 0.194 RESID 64 (R): CA 58.860 58.860 58.231 0.629 RESID 64 (R): CB 29.769 29.769 29.637 0.132 RESID 64 (R): H 7.784 7.784 7.882 -0.098 RESID 65 (L): N 120.009 120.009 119.186 0.823 RESID 65 (L): HA 3.939 3.939 4.003 -0.064 RESID 65 (L): C 178.481 178.481 178.659 -0.178 RESID 65 (L): CA 58.307 58.307 57.533 0.774 RESID 65 (L): CB 42.457 42.457 41.514 0.943 RESID 65 (L): H 7.779 7.779 7.439 0.340 RESID 66 (F): N 118.503 118.503 119.680 -1.177 RESID 66 (F): HA 3.975 3.975 4.507 -0.532 RESID 66 (F): C 178.269 178.269 176.221 2.048 RESID 66 (F): CA 60.837 60.837 59.164 1.673 RESID 66 (F): CB 38.751 38.751 38.612 0.139 RESID 66 (F): H 8.287 8.287 7.460 0.827 RESID 67 (A): N 119.206 119.206 120.596 -1.390 RESID 67 (A): HA 3.899 3.899 3.890 0.009 RESID 67 (A): C 178.876 178.876 179.248 -0.372 RESID 67 (A): CA 53.658 53.658 53.742 -0.084 RESID 67 (A): CB 18.041 18.041 18.616 -0.575 RESID 67 (A): H 7.902 7.902 7.639 0.263 RESID 68 (Q): N 115.534 115.534 116.967 -1.433 RESID 68 (Q): HA 4.115 4.115 4.241 -0.126 RESID 68 (Q): C 177.274 177.274 177.091 0.183 RESID 68 (Q): CA 56.396 56.396 56.221 0.175 RESID 68 (Q): CB 28.841 28.841 29.861 -1.020 RESID 68 (Q): H 7.572 7.572 7.680 -0.108 RESID 69 (G): N 106.861 106.861 104.895 1.966 RESID 69 (G): C 173.690 173.690 173.260 0.430 RESID 69 (G): CA 43.887 43.887 45.277 -1.390 RESID 69 (G): H 7.486 7.486 8.077 -0.591 RESID 70 (M): N 119.355 119.355 122.965 -3.610 RESID 70 (M): HA 4.117 4.117 4.560 -0.443 RESID 70 (M): C 177.743 177.743 176.825 0.918 RESID 70 (M): CA 57.396 57.396 59.174 -1.778 RESID 70 (M): CB 30.638 30.638 32.984 -2.346 RESID 70 (M): H 8.245 8.245 8.773 -0.528 RESID 71 (A): N 120.691 120.691 122.062 -1.371 RESID 71 (A): HA 4.063 4.063 4.182 -0.119 RESID 71 (A): C 181.027 181.027 179.741 1.286 RESID 71 (A): CA 55.642 55.642 54.955 0.687 RESID 71 (A): CB 17.565 17.565 17.990 -0.425 RESID 71 (A): H 8.624 8.624 8.502 0.122 RESID 72 (T): N 116.354 116.354 116.316 0.038 RESID 72 (T): HA 3.825 3.825 4.050 -0.225 RESID 72 (T): C 174.861 174.861 176.034 -1.173 RESID 72 (T): CA 66.992 66.992 67.284 -0.292 RESID 72 (T): CB 68.355 68.355 68.521 -0.166 RESID 72 (T): H 7.525 7.525 7.943 -0.418 RESID 73 (W): N 122.292 122.292 122.364 -0.072 RESID 73 (W): HA 4.331 4.331 4.237 0.094 RESID 73 (W): C 176.757 176.757 177.476 -0.719 RESID 73 (W): CA 60.559 60.559 60.822 -0.263 RESID 73 (W): CB 30.356 30.356 29.944 0.412 RESID 73 (W): H 8.090 8.090 8.204 -0.114 RESID 74 (K): N 115.768 115.768 118.156 -2.388 RESID 74 (K): HA 3.739 3.739 3.916 -0.177 RESID 74 (K): C 178.957 178.957 179.475 -0.518 RESID 74 (K): CA 60.433 60.433 60.209 0.224 RESID 74 (K): CB 32.322 32.322 32.258 0.064 RESID 74 (K): H 9.001 9.001 8.030 0.971 RESID 75 (S): N 115.378 115.378 115.912 -0.534 RESID 75 (S): HA 4.211 4.211 4.273 -0.062 RESID 75 (S): C 175.465 175.465 176.181 -0.716 RESID 75 (S): CA 61.999 61.999 62.255 -0.256 RESID 75 (S): CB 63.160 63.160 63.255 -0.095 RESID 75 (S): H 7.604 7.604 8.434 -0.830 RESID 76 (F): N 121.707 121.707 124.423 -2.716 RESID 76 (F): HA 4.016 4.016 4.240 -0.224 RESID 76 (F): C 175.983 175.983 177.014 -1.031 RESID 76 (F): CA 61.482 61.482 61.121 0.361 RESID 76 (F): CB 38.279 38.279 39.013 -0.734 RESID 76 (F): H 8.200 8.200 8.381 -0.181 RESID 77 (I): N 117.448 117.448 118.476 -1.028 RESID 77 (I): HA 3.331 3.331 3.469 -0.138 RESID 77 (I): C 177.919 177.919 177.952 -0.033 RESID 77 (I): CA 60.494 60.494 63.574 -3.080 RESID 77 (I): CB 34.722 34.722 36.128 -1.406 RESID 77 (I): H 8.193 8.193 8.554 -0.361 RESID 78 (N): N 119.831 119.831 118.968 0.863 RESID 78 (N): HA 4.218 4.218 4.400 -0.182 RESID 78 (N): C 177.228 177.228 177.674 -0.446 RESID 78 (N): CA 57.791 57.791 56.618 1.173 RESID 78 (N): CB 39.304 39.304 38.662 0.642 RESID 78 (N): H 8.224 8.224 7.975 0.249 RESID 79 (D): N 119.402 119.402 121.185 -1.783 RESID 79 (D): HA 4.489 4.489 4.560 -0.071 RESID 79 (D): C 177.600 177.600 178.503 -0.903 RESID 79 (D): CA 57.575 57.575 57.159 0.416 RESID 79 (D): CB 39.917 39.917 40.870 -0.953 RESID 79 (D): H 8.028 8.028 7.851 0.177 RESID 80 (L): N 122.293 122.293 121.988 0.305 RESID 80 (L): HA 3.488 3.488 3.626 -0.138 RESID 80 (L): C 178.561 178.561 178.763 -0.202 RESID 80 (L): CA 59.332 59.332 58.255 1.077 RESID 80 (L): CB 42.380 42.380 41.083 1.297 RESID 80 (L): H 8.491 8.491 8.534 -0.043 RESID 81 (C): N 114.479 114.479 116.841 -2.362 RESID 81 (C): HA 3.931 3.931 4.113 -0.182 RESID 81 (C): C 176.754 176.754 176.788 -0.034 RESID 81 (C): CA 63.543 63.543 62.279 1.264 RESID 81 (C): CB 26.657 26.657 26.250 0.407 RESID 81 (C): H 8.169 8.169 8.238 -0.069 RESID 82 (F): N 115.964 115.964 120.899 -4.935 RESID 82 (F): HA 4.322 4.322 4.234 0.088 RESID 82 (F): C 178.485 178.485 177.029 1.456 RESID 82 (F): CA 60.876 60.876 61.358 -0.482 RESID 82 (F): CB 39.831 39.831 39.442 0.389 RESID 82 (F): H 7.863 7.863 7.518 0.345 RESID 83 (E): N 116.314 116.314 118.559 -2.245 RESID 83 (E): HA 4.045 4.045 4.050 -0.005 RESID 83 (E): C 177.877 177.877 178.277 -0.400 RESID 83 (E): CA 58.745 58.745 58.846 -0.101 RESID 83 (E): CB 30.278 30.278 30.238 0.040 RESID 83 (E): H 9.049 9.049 8.715 0.334 RESID 84 (L): N 116.042 116.042 118.234 -2.192 RESID 84 (L): HA 4.237 4.237 4.051 0.186 RESID 84 (L): C 175.868 175.868 176.680 -0.812 RESID 84 (L): CA 53.657 53.657 54.687 -1.030 RESID 84 (L): CB 40.104 40.104 41.745 -1.641 RESID 84 (L): H 7.713 7.713 7.403 0.310 RESID 85 (D): N 116.940 116.940 118.745 -1.805 RESID 85 (D): HA 4.250 4.250 4.332 -0.082 RESID 85 (D): C 174.424 174.424 174.955 -0.531 RESID 85 (D): CA 54.685 54.685 55.072 -0.387 RESID 85 (D): CB 38.821 38.821 39.849 -1.028 RESID 85 (D): H 7.164 7.164 7.350 -0.186 RESID 87 (P): HA 4.406 4.406 4.591 -0.185 RESID 87 (P): C 177.572 177.572 176.595 0.977 RESID 87 (P): CA 63.159 63.159 63.217 -0.058 RESID 87 (P): CB 32.260 32.260 31.195 1.065 RESID 88 (L): N 122.410 122.410 125.199 -2.789 RESID 88 (L): HA 3.931 3.931 4.132 -0.201 RESID 88 (L): C 179.214 179.214 178.812 0.402 RESID 88 (L): CA 57.281 57.281 56.084 1.197 RESID 88 (L): CB 41.080 41.080 42.227 -1.147 RESID 88 (L): H 8.271 8.271 8.112 0.159 RESID 91 (E): N 121.224 121.224 122.206 -0.982 RESID 91 (E): HA 3.537 3.537 4.176 -0.639 RESID 91 (E): C 176.926 176.926 178.076 -1.150 RESID 91 (E): CA 61.079 61.079 59.519 1.560 RESID 91 (E): CB 29.485 29.485 28.732 0.753 RESID 91 (E): H 7.775 7.775 7.960 -0.185 RESID 92 (I): N 115.836 115.836 121.419 -5.583 RESID 92 (I): HA 3.910 3.910 4.141 -0.231 RESID 92 (I): C 177.704 177.704 175.291 2.413 RESID 92 (I): CA 66.030 66.030 64.162 1.868 RESID 92 (I): CB 34.451 34.451 34.634 -0.183 RESID 92 (I): H 8.259 8.259 8.556 -0.297 RESID 93 (P): HA 4.117 4.117 4.626 -0.509 RESID 93 (P): C 178.653 178.653 179.495 -0.842 RESID 93 (P): CA 66.003 66.003 66.170 -0.167 RESID 93 (P): CB 31.136 31.136 31.551 -0.415 RESID 94 (L): N 114.952 114.952 116.732 -1.780 RESID 94 (L): HA 4.126 4.126 4.372 -0.246 RESID 94 (L): C 180.119 180.119 179.596 0.523 RESID 94 (L): CA 57.785 57.785 57.828 -0.043 RESID 94 (L): CB 42.760 42.760 41.417 1.343 RESID 94 (L): H 7.657 7.657 7.867 -0.210 RESID 95 (V): N 119.986 119.986 119.444 0.542 RESID 95 (V): HA 4.008 4.008 4.214 -0.206 RESID 95 (V): C 177.559 177.559 178.395 -0.836 RESID 95 (V): CA 66.666 66.666 66.619 0.047 RESID 95 (V): CB 31.714 31.714 31.412 0.302 RESID 95 (V): H 8.873 8.873 8.293 0.580 RESID 96 (S): N 111.863 111.863 114.536 -2.673 RESID 96 (S): HA 4.598 4.598 4.241 0.357 RESID 96 (S): C 175.113 175.113 175.745 -0.632 RESID 96 (S): CA 59.163 59.163 60.803 -1.641 RESID 96 (S): CB 63.552 63.552 62.953 0.599 RESID 96 (S): H 7.823 7.823 8.352 -0.529 RESID 97 (I): N 120.300 120.300 119.119 1.181 RESID 97 (I): HA 3.819 3.819 3.714 0.105 RESID 97 (I): C 174.601 174.601 175.325 -0.724 RESID 97 (I): CA 63.804 63.804 62.546 1.258 RESID 97 (I): CB 39.059 39.059 38.439 0.620 RESID 97 (I): H 7.014 7.014 7.328 -0.314 RESID 98 (W): N 120.222 120.222 120.420 -0.198 RESID 98 (W): HA 4.062 4.062 4.074 -0.012 RESID 98 (W): C 176.502 176.502 174.317 2.185 RESID 98 (W): CA 57.790 57.790 55.422 2.368 RESID 98 (W): CB 28.963 28.963 28.815 0.148 RESID 98 (W): H 7.651 7.651 7.113 0.538 RESID 99 (G): N 109.003 109.003 109.267 -0.264 RESID 99 (G): C 170.846 170.846 172.733 -1.887 RESID 99 (G): CA 44.637 44.637 45.173 -0.536 RESID 99 (G): H 7.240 7.240 7.601 -0.361 RESID 100 (P): HA 4.299 4.299 4.728 -0.429 RESID 100 (P): C 176.200 176.200 176.169 0.031 RESID 100 (P): CA 63.004 63.004 62.011 0.994 RESID 100 (P): CB 31.808 31.808 30.458 1.350 N HA C CA CB H RESID 3 (L): 0.327 0.176 0.539 0.719 0.009 0.342 RESID 4 (G): 1.469 ----- -0.106 -0.027 ----- -0.168 RESID 5 (S): -3.829 0.211 0.093 -0.594 0.736 -0.181 RESID 6 (M): -5.251 -0.030 1.124 0.086 1.373 -0.475 RESID 7 (D): 1.457 -0.366 0.180 -0.235 -1.238 -0.206 RESID 8 (A): 0.788 -0.012 0.051 -1.221 0.304 0.474 RESID 9 (E): 0.149 0.162 -1.494 -1.614 1.498 -0.602 RESID 10 (S): -0.179 0.045 -0.004 -0.934 0.452 0.098 RESID 11 (I): 1.948 -0.124 -0.744 0.289 -0.000 0.290 RESID 12 (R): 3.440 -0.127 0.689 -0.409 -0.774 -0.207 RESID 13 (L): 2.103 -0.376 3.776 0.369 -1.583 0.325 RESID 16 (E): -1.572 0.083 0.549 -0.019 -0.214 -0.533 RESID 17 (N): 0.692 0.007 0.182 -0.685 -0.492 -0.649 RESID 18 (L): 3.337 -0.076 -0.251 0.138 -0.008 0.544 RESID 19 (W): -2.261 -0.127 -0.121 0.201 -0.562 0.697 RESID 20 (A): -3.154 0.091 1.199 -0.163 0.170 -0.576 RESID 21 (W): -0.910 -0.381 -0.199 2.245 -1.073 -0.026 RESID 22 (L): 0.840 0.010 -0.411 -0.147 0.293 0.401 RESID 23 (V): -0.777 0.081 0.544 0.547 0.079 0.045 RESID 24 (R): 1.210 -0.172 0.606 1.880 0.332 -0.059 RESID 25 (L): 1.134 -0.276 0.510 0.656 0.182 -0.155 RESID 26 (L): 0.228 -0.123 0.070 0.195 0.099 -0.167 RESID 27 (S): 1.298 -0.280 -0.409 1.100 -0.134 0.148 RESID 28 (K): -1.031 0.010 -0.347 -0.369 -0.447 -0.369 RESID 29 (N): 0.885 0.011 -1.586 0.831 1.916 -0.215 RESID 30 (P): ----- -0.020 1.132 0.801 -0.548 ----- RESID 31 (E): 1.392 0.023 0.407 -0.025 -0.694 -0.405 RESID 32 (W): 0.560 -0.359 0.065 0.752 -0.728 0.272 RESID 33 (L): -2.816 0.126 -1.016 -0.042 0.302 -0.357 RESID 34 (S): -1.887 -0.062 -0.241 -0.033 0.154 -0.037 RESID 35 (A): -2.154 0.115 1.581 0.006 -0.434 0.004 RESID 36 (K): 0.984 -0.172 0.531 -1.141 -1.392 0.390 RESID 37 (L): -0.066 -0.201 -0.258 0.465 -0.134 0.181 RESID 38 (R): -1.169 -0.016 0.281 -0.444 0.095 -0.143 RESID 39 (S): -1.403 -0.025 -0.300 0.553 -0.123 -0.117 RESID 40 (F): -2.442 0.188 -0.210 -0.569 2.035 0.277 RESID 41 (L): -0.034 0.276 -1.661 -0.646 0.694 0.079 RESID 42 (P): ----- -0.072 -0.184 -0.887 -0.360 ----- RESID 43 (T): -0.468 -0.027 0.639 0.451 0.492 -0.204 RESID 44 (M): 1.139 0.259 0.507 -0.272 1.102 0.732 RESID 45 (D): 2.614 -0.128 0.248 1.534 2.244 -0.434 RESID 46 (L): 7.003 -0.332 -0.263 -0.037 -0.027 0.783 RESID 47 (D): 3.055 -0.056 0.353 -0.697 0.038 -0.244 RESID 48 (C): -0.680 -0.050 0.045 0.413 1.380 0.690 RESID 49 (S): -1.169 0.303 -0.631 -0.174 1.333 0.342 RESID 50 (Y): -1.939 0.069 -1.451 -0.567 0.621 0.595 RESID 51 (E): 4.838 -0.207 0.277 0.944 -2.113 0.403 RESID 52 (P): ----- -0.142 -1.076 0.785 -0.756 ----- RESID 53 (S): -2.499 0.001 -0.182 0.241 2.566 -0.561 RESID 54 (N): -1.060 -0.027 -1.072 -0.222 0.640 -0.479 RESID 55 (P): ----- -0.226 -0.569 -0.339 0.349 ----- RESID 56 (E): 0.283 -0.262 0.720 0.570 0.098 -0.625 RESID 57 (V): -0.268 -0.281 0.187 0.012 0.036 -0.082 RESID 58 (I): 0.081 -0.270 -0.155 2.062 1.112 -0.518 RESID 59 (H): -2.196 -0.359 0.174 -0.431 -0.245 0.019 RESID 60 (R): -1.246 0.131 1.203 1.077 1.077 -0.078 RESID 61 (Q): 1.131 0.070 0.023 0.237 -0.416 0.884 RESID 62 (L): -0.962 -0.121 0.600 1.408 0.339 0.439 RESID 63 (N): -1.433 0.344 0.667 0.186 0.192 -0.179 RESID 64 (R): 0.977 0.043 0.194 0.629 0.132 -0.098 RESID 65 (L): 0.823 -0.064 -0.178 0.774 0.943 0.340 RESID 66 (F): -1.177 -0.532 2.048 1.673 0.139 0.827 RESID 67 (A): -1.390 0.009 -0.372 -0.084 -0.575 0.263 RESID 68 (Q): -1.433 -0.126 0.183 0.175 -1.020 -0.108 RESID 69 (G): 1.966 ----- 0.430 -1.390 ----- -0.591 RESID 70 (M): -3.610 -0.443 0.918 -1.778 -2.346 -0.528 RESID 71 (A): -1.371 -0.119 1.286 0.687 -0.425 0.122 RESID 72 (T): 0.038 -0.225 -1.173 -0.292 -0.166 -0.418 RESID 73 (W): -0.072 0.094 -0.719 -0.263 0.412 -0.114 RESID 74 (K): -2.388 -0.177 -0.518 0.224 0.064 0.971 RESID 75 (S): -0.534 -0.062 -0.716 -0.256 -0.095 -0.830 RESID 76 (F): -2.716 -0.224 -1.031 0.361 -0.734 -0.181 RESID 77 (I): -1.028 -0.138 -0.033 -3.080 -1.406 -0.361 RESID 78 (N): 0.863 -0.182 -0.446 1.173 0.642 0.249 RESID 79 (D): -1.783 -0.071 -0.903 0.416 -0.953 0.177 RESID 80 (L): 0.305 -0.138 -0.202 1.077 1.297 -0.043 RESID 81 (C): -2.362 -0.182 -0.034 1.264 0.407 -0.069 RESID 82 (F): -4.935 0.088 1.456 -0.482 0.389 0.345 RESID 83 (E): -2.245 -0.005 -0.400 -0.101 0.040 0.334 RESID 84 (L): -2.192 0.186 -0.812 -1.030 -1.641 0.310 RESID 85 (D): -1.805 -0.082 -0.531 -0.387 -1.028 -0.186 RESID 87 (P): ----- -0.185 0.977 -0.058 1.065 ----- RESID 88 (L): -2.789 -0.201 0.402 1.197 -1.147 0.159 RESID 91 (E): -0.982 -0.639 -1.150 1.560 0.753 -0.185 RESID 92 (I): -5.583 -0.231 2.413 1.868 -0.183 -0.297 RESID 93 (P): ----- -0.509 -0.842 -0.167 -0.415 ----- RESID 94 (L): -1.780 -0.246 0.523 -0.043 1.343 -0.210 RESID 95 (V): 0.542 -0.206 -0.836 0.047 0.302 0.580 RESID 96 (S): -2.673 0.357 -0.632 -1.641 0.599 -0.529 RESID 97 (I): 1.181 0.105 -0.724 1.258 0.620 -0.314 RESID 98 (W): -0.198 -0.012 2.185 2.368 0.148 0.538 RESID 99 (G): -0.264 ----- -1.887 -0.536 ----- -0.361 RESID 100 (P): ----- -0.429 0.031 0.994 1.350 ----- DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 86 Average Difference: 0.454 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 97 Average Difference: 0.095 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 94 Average Difference: -0.048 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 94 Average Difference: -0.162 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 91 Average Difference: -0.100 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 86 Average Difference: -0.002 +/- 0.410 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.470 -0.060 RESID 2 (P): C 176.929 176.929 176.180 0.749 RESID 2 (P): CA 63.141 63.141 62.614 0.527 RESID 2 (P): CB 32.234 32.234 32.216 0.018 RESID 3 (L): N 121.746 121.746 126.077 -4.331 RESID 3 (L): HA 4.277 4.277 4.588 -0.311 RESID 3 (L): C 177.789 177.789 176.499 1.290 RESID 3 (L): CA 55.367 55.367 54.752 0.615 RESID 3 (L): CB 42.157 42.157 42.580 -0.422 RESID 3 (L): H 8.420 8.420 8.433 -0.013 RESID 4 (G): N 109.400 109.400 112.545 -3.145 RESID 4 (G): C 174.208 174.208 172.957 1.251 RESID 4 (G): CA 45.255 45.255 45.199 0.056 RESID 4 (G): H 8.326 8.326 8.347 -0.021 RESID 5 (S): N 115.339 115.339 114.382 0.957 RESID 5 (S): HA 4.363 4.363 4.238 0.125 RESID 5 (S): C 174.549 174.549 174.536 0.013 RESID 5 (S): CA 58.443 58.443 58.344 0.098 RESID 5 (S): CB 63.773 63.773 63.365 0.408 RESID 5 (S): H 8.098 8.098 8.388 -0.290 RESID 6 (M): N 121.404 121.404 122.827 -1.423 RESID 6 (M): HA 4.427 4.427 4.376 0.051 RESID 6 (M): C 175.724 175.724 175.227 0.497 RESID 6 (M): CA 55.612 55.612 56.587 -0.975 RESID 6 (M): CB 32.874 32.874 32.591 0.283 RESID 6 (M): H 8.326 8.326 8.550 -0.224 RESID 7 (D): N 120.769 120.769 117.550 3.219 RESID 7 (D): HA 4.517 4.517 4.952 -0.435 RESID 7 (D): C 176.111 176.111 176.609 -0.498 RESID 7 (D): CA 54.136 54.136 54.376 -0.240 RESID 7 (D): CB 41.285 41.285 39.785 1.500 RESID 7 (D): H 8.114 8.114 8.608 -0.494 RESID 8 (A): N 123.543 123.543 122.501 1.042 RESID 8 (A): HA 4.059 4.059 4.157 -0.098 RESID 8 (A): C 178.788 178.788 178.311 0.477 RESID 8 (A): CA 53.931 53.931 54.882 -0.951 RESID 8 (A): CB 18.927 18.927 18.738 0.190 RESID 8 (A): H 8.248 8.248 7.372 0.876 RESID 9 (E): N 118.034 118.034 117.789 0.245 RESID 9 (E): HA 4.126 4.126 4.044 0.082 RESID 9 (E): C 177.485 177.485 178.766 -1.281 RESID 9 (E): CA 57.840 57.840 59.069 -1.229 RESID 9 (E): CB 29.602 29.602 28.238 1.364 RESID 9 (E): H 8.255 8.255 8.621 -0.366 RESID 10 (S): N 115.260 115.260 116.180 -0.920 RESID 10 (S): HA 4.232 4.232 4.214 0.018 RESID 10 (S): C 175.552 175.552 175.565 -0.013 RESID 10 (S): CA 60.015 60.015 61.170 -1.155 RESID 10 (S): CB 63.225 63.225 62.999 0.226 RESID 10 (S): H 7.992 7.992 7.647 0.345 RESID 11 (I): N 121.199 121.199 119.240 1.959 RESID 11 (I): HA 3.890 3.890 3.924 -0.034 RESID 11 (I): C 176.411 176.411 177.671 -1.260 RESID 11 (I): CA 62.750 62.750 63.719 -0.969 RESID 11 (I): CB 38.273 38.273 38.064 0.209 RESID 11 (I): H 7.729 7.729 7.361 0.368 RESID 12 (R): N 121.248 121.248 117.941 3.307 RESID 12 (R): HA 4.113 4.113 4.330 -0.217 RESID 12 (R): C 176.970 176.970 176.379 0.591 RESID 12 (R): CA 57.077 57.077 56.241 0.836 RESID 12 (R): CB 30.496 30.496 30.783 -0.287 RESID 12 (R): H 7.853 7.853 7.659 0.194 RESID 13 (L): N 120.701 120.701 116.677 4.024 RESID 13 (L): HA 4.218 4.218 3.975 0.243 RESID 13 (L): C 177.620 177.620 175.646 1.974 RESID 13 (L): CA 55.297 55.297 55.149 0.148 RESID 13 (L): CB 42.174 42.174 41.133 1.041 RESID 13 (L): H 8.020 8.020 8.373 -0.353 RESID 16 (E): N 120.417 120.417 124.402 -3.985 RESID 16 (E): HA 4.125 4.125 4.196 -0.071 RESID 16 (E): C 178.929 178.929 178.150 0.779 RESID 16 (E): CA 59.605 59.605 59.682 -0.077 RESID 16 (E): CB 29.391 29.391 29.871 -0.480 RESID 16 (E): H 8.465 8.465 9.152 -0.687 RESID 17 (N): N 118.855 118.855 119.352 -0.497 RESID 17 (N): HA 4.619 4.619 4.574 0.045 RESID 17 (N): C 177.835 177.835 177.876 -0.041 RESID 17 (N): CA 55.538 55.538 55.990 -0.453 RESID 17 (N): CB 38.211 38.211 38.264 -0.053 RESID 17 (N): H 8.428 8.428 7.893 0.535 RESID 18 (L): N 123.972 123.972 121.208 2.764 RESID 18 (L): HA 4.220 4.220 4.256 -0.036 RESID 18 (L): C 178.248 178.248 178.599 -0.351 RESID 18 (L): CA 57.885 57.885 58.135 -0.250 RESID 18 (L): CB 41.697 41.697 41.707 -0.010 RESID 18 (L): H 8.208 8.208 8.548 -0.340 RESID 19 (W): N 119.362 119.362 121.573 -2.211 RESID 19 (W): HA 4.166 4.166 4.328 -0.162 RESID 19 (W): C 177.617 177.617 177.743 -0.126 RESID 19 (W): CA 60.896 60.896 60.576 0.320 RESID 19 (W): CB 29.427 29.427 29.980 -0.553 RESID 19 (W): H 8.316 8.316 7.841 0.475 RESID 20 (A): N 118.581 118.581 121.869 -3.288 RESID 20 (A): HA 4.050 4.050 3.836 0.214 RESID 20 (A): C 180.422 180.422 179.062 1.360 RESID 20 (A): CA 55.164 55.164 55.170 -0.006 RESID 20 (A): CB 18.040 18.040 17.849 0.191 RESID 20 (A): H 7.957 7.957 8.561 -0.604 RESID 21 (W): N 119.753 119.753 120.873 -1.120 RESID 21 (W): HA 3.893 3.893 4.258 -0.365 RESID 21 (W): C 177.494 177.494 177.626 -0.132 RESID 21 (W): CA 62.098 62.098 60.220 1.878 RESID 21 (W): CB 28.643 28.643 29.610 -0.967 RESID 21 (W): H 8.043 8.043 8.366 -0.323 RESID 22 (L): N 122.136 122.136 121.276 0.860 RESID 22 (L): HA 3.439 3.439 3.542 -0.103 RESID 22 (L): C 178.075 178.075 178.853 -0.778 RESID 22 (L): CA 57.755 57.755 57.742 0.013 RESID 22 (L): CB 41.970 41.970 41.136 0.834 RESID 22 (L): H 8.553 8.553 8.209 0.344 RESID 23 (V): N 118.034 118.034 118.768 -0.734 RESID 23 (V): HA 3.313 3.313 3.293 0.020 RESID 23 (V): C 178.401 178.401 178.087 0.314 RESID 23 (V): CA 67.124 67.124 67.349 -0.225 RESID 23 (V): CB 31.300 31.300 31.105 0.195 RESID 23 (V): H 8.341 8.341 8.244 0.097 RESID 24 (R): N 120.377 120.377 117.827 2.550 RESID 24 (R): HA 3.814 3.814 3.978 -0.164 RESID 24 (R): C 179.205 179.205 178.284 0.921 RESID 24 (R): CA 60.104 60.104 58.943 1.161 RESID 24 (R): CB 30.036 30.036 30.038 -0.002 RESID 24 (R): H 7.856 7.856 7.815 0.041 RESID 25 (L): N 121.668 121.668 120.369 1.299 RESID 25 (L): HA 3.663 3.663 3.941 -0.278 RESID 25 (L): C 179.943 179.943 178.660 1.283 RESID 25 (L): CA 58.048 58.048 57.133 0.915 RESID 25 (L): CB 41.028 41.028 41.309 -0.281 RESID 25 (L): H 7.838 7.838 7.782 0.056 RESID 26 (L): N 118.308 118.308 118.985 -0.677 RESID 26 (L): HA 3.911 3.911 4.373 -0.462 RESID 26 (L): C 179.471 179.471 179.877 -0.406 RESID 26 (L): CA 57.473 57.473 57.514 -0.041 RESID 26 (L): CB 41.029 41.029 40.649 0.380 RESID 26 (L): H 8.247 8.247 8.279 -0.032 RESID 27 (S): N 115.768 115.768 115.100 0.668 RESID 27 (S): HA 4.020 4.020 4.168 -0.148 RESID 27 (S): C 174.990 174.990 175.126 -0.136 RESID 27 (S): CA 61.755 61.755 61.762 -0.007 RESID 27 (S): CB 62.755 62.755 62.504 0.251 RESID 27 (S): H 8.436 8.436 8.027 0.409 RESID 28 (K): N 117.644 117.644 116.862 0.782 RESID 28 (K): HA 4.314 4.314 4.358 -0.044 RESID 28 (K): C 175.979 175.979 176.334 -0.355 RESID 28 (K): CA 56.187 56.187 56.348 -0.161 RESID 28 (K): CB 32.791 32.791 32.674 0.117 RESID 28 (K): H 7.014 7.014 7.840 -0.826 RESID 29 (N): N 118.347 118.347 117.890 0.457 RESID 29 (N): HA 5.282 5.282 5.224 0.058 RESID 29 (N): C 171.835 171.835 173.498 -1.663 RESID 29 (N): CA 52.325 52.325 51.368 0.957 RESID 29 (N): CB 41.626 41.626 38.521 3.105 RESID 29 (N): H 7.611 7.611 7.814 -0.203 RESID 30 (P): HA 4.451 4.451 4.367 0.084 RESID 30 (P): C 179.560 179.560 178.066 1.494 RESID 30 (P): CA 65.869 65.869 65.182 0.687 RESID 30 (P): CB 31.402 31.402 31.835 -0.433 RESID 31 (E): N 119.636 119.636 118.753 0.883 RESID 31 (E): HA 4.126 4.126 4.141 -0.015 RESID 31 (E): C 179.253 179.253 178.726 0.527 RESID 31 (E): CA 59.672 59.672 59.262 0.410 RESID 31 (E): CB 28.365 28.365 29.338 -0.973 RESID 31 (E): H 8.593 8.593 8.676 -0.083 RESID 32 (W): N 122.293 122.293 121.946 0.347 RESID 32 (W): HA 4.033 4.033 4.411 -0.378 RESID 32 (W): C 178.055 178.055 177.940 0.115 RESID 32 (W): CA 61.856 61.856 60.813 1.043 RESID 32 (W): CB 29.116 29.116 29.782 -0.666 RESID 32 (W): H 7.933 7.933 7.354 0.579 RESID 33 (L): N 117.409 117.409 121.306 -3.897 RESID 33 (L): HA 3.890 3.890 3.888 0.002 RESID 33 (L): C 177.934 177.934 178.255 -0.321 RESID 33 (L): CA 58.178 58.178 57.941 0.238 RESID 33 (L): CB 41.558 41.558 41.389 0.169 RESID 33 (L): H 8.012 8.012 9.056 -1.044 RESID 34 (S): N 113.257 113.257 114.990 -1.733 RESID 34 (S): HA 3.975 3.975 4.063 -0.088 RESID 34 (S): C 176.363 176.363 176.550 -0.187 RESID 34 (S): CA 62.194 62.194 61.686 0.508 RESID 34 (S): CB 62.739 62.739 62.564 0.175 RESID 34 (S): H 8.335 8.335 7.705 0.630 RESID 35 (A): N 121.511 121.511 125.005 -3.494 RESID 35 (A): HA 3.957 3.957 3.937 0.020 RESID 35 (A): C 180.728 180.728 179.743 0.985 RESID 35 (A): CA 54.889 54.889 55.034 -0.145 RESID 35 (A): CB 17.775 17.775 18.082 -0.307 RESID 35 (A): H 7.391 7.391 7.524 -0.133 RESID 36 (K): N 118.386 118.386 117.463 0.923 RESID 36 (K): HA 3.834 3.834 4.021 -0.187 RESID 36 (K): C 179.578 179.578 179.148 0.430 RESID 36 (K): CA 56.597 56.597 58.115 -1.518 RESID 36 (K): CB 30.483 30.483 31.913 -1.430 RESID 36 (K): H 7.823 7.823 7.373 0.450 RESID 37 (L): N 119.480 119.480 119.966 -0.486 RESID 37 (L): HA 3.890 3.890 4.115 -0.225 RESID 37 (L): C 178.529 178.529 178.840 -0.311 RESID 37 (L): CA 58.647 58.647 58.348 0.299 RESID 37 (L): CB 41.148 41.148 41.385 -0.237 RESID 37 (L): H 8.725 8.725 8.373 0.352 RESID 38 (R): N 115.612 115.612 118.285 -2.673 RESID 38 (R): HA 3.997 3.997 4.000 -0.003 RESID 38 (R): C 177.661 177.661 177.995 -0.334 RESID 38 (R): CA 58.512 58.512 59.324 -0.812 RESID 38 (R): CB 29.935 29.935 29.936 -0.002 RESID 38 (R): H 7.446 7.446 8.125 -0.679 RESID 39 (S): N 111.883 111.883 113.903 -2.020 RESID 39 (S): HA 4.160 4.160 4.155 0.005 RESID 39 (S): C 175.401 175.401 175.802 -0.401 RESID 39 (S): CA 60.359 60.359 60.476 -0.117 RESID 39 (S): CB 63.228 63.228 63.197 0.031 RESID 39 (S): H 7.353 7.353 7.367 -0.014 RESID 40 (F): N 117.136 117.136 118.924 -1.788 RESID 40 (F): HA 4.614 4.614 4.437 0.177 RESID 40 (F): C 175.852 175.852 176.089 -0.237 RESID 40 (F): CA 59.710 59.710 60.535 -0.825 RESID 40 (F): CB 41.694 41.694 39.602 2.092 RESID 40 (F): H 7.792 7.792 7.638 0.154 RESID 41 (L): N 119.050 119.050 118.897 0.153 RESID 41 (L): HA 4.877 4.877 4.543 0.334 RESID 41 (L): C 174.510 174.510 175.997 -1.487 RESID 41 (L): CA 52.092 52.092 53.273 -1.181 RESID 41 (L): CB 42.037 42.037 41.893 0.144 RESID 41 (L): H 8.114 8.114 8.103 0.011 RESID 42 (P): HA 4.302 4.302 4.566 -0.264 RESID 42 (P): C 177.620 177.620 176.458 1.162 RESID 42 (P): CA 63.771 63.771 64.245 -0.474 RESID 42 (P): CB 31.681 31.681 32.611 -0.930 RESID 43 (T): N 109.752 109.752 109.363 0.389 RESID 43 (T): HA 4.256 4.256 4.459 -0.203 RESID 43 (T): C 174.467 174.467 174.035 0.432 RESID 43 (T): CA 61.657 61.657 59.526 2.131 RESID 43 (T): CB 69.450 69.450 67.877 1.573 RESID 43 (T): H 7.671 7.671 7.775 -0.104 RESID 44 (M): N 121.568 121.568 122.352 -0.784 RESID 44 (M): HA 4.363 4.363 4.278 0.085 RESID 44 (M): C 175.373 175.373 176.477 -1.104 RESID 44 (M): CA 55.710 55.710 56.420 -0.710 RESID 44 (M): CB 32.989 32.989 32.084 0.905 RESID 44 (M): H 8.037 8.037 7.705 0.332 RESID 45 (D): N 121.980 121.980 123.233 -1.253 RESID 45 (D): HA 4.521 4.521 4.662 -0.141 RESID 45 (D): C 176.022 176.022 175.591 0.431 RESID 45 (D): CA 54.371 54.371 52.714 1.657 RESID 45 (D): CB 41.147 41.147 40.185 0.961 RESID 45 (D): H 8.230 8.230 8.471 -0.241 RESID 46 (L): N 122.192 122.192 114.672 7.520 RESID 46 (L): HA 4.144 4.144 4.603 -0.459 RESID 46 (L): C 177.018 177.018 177.205 -0.187 RESID 46 (L): CA 55.913 55.913 56.008 -0.095 RESID 46 (L): CB 42.176 42.176 41.808 0.368 RESID 46 (L): H 8.028 8.028 7.669 0.359 RESID 47 (D): N 120.573 120.573 119.894 0.679 RESID 47 (D): HA 4.525 4.525 4.536 -0.011 RESID 47 (D): C 176.370 176.370 177.391 -1.021 RESID 47 (D): CA 54.207 54.207 55.032 -0.825 RESID 47 (D): CB 41.154 41.154 40.669 0.485 RESID 47 (D): H 8.238 8.238 8.612 -0.374 RESID 48 (C): N 118.464 118.464 120.980 -2.516 RESID 48 (C): HA 4.429 4.429 4.527 -0.098 RESID 48 (C): C 174.340 174.340 174.190 0.150 RESID 48 (C): CA 58.513 58.513 57.733 0.780 RESID 48 (C): CB 27.953 27.953 25.311 2.642 RESID 48 (C): H 8.068 8.068 7.594 0.474 RESID 49 (S): N 116.784 116.784 118.006 -1.222 RESID 49 (S): HA 4.302 4.302 4.094 0.208 RESID 49 (S): C 173.897 173.897 174.578 -0.681 RESID 49 (S): CA 58.718 58.718 56.604 2.114 RESID 49 (S): CB 63.636 63.636 61.830 1.806 RESID 49 (S): H 8.185 8.185 7.621 0.564 RESID 50 (Y): N 120.886 120.886 123.617 -2.731 RESID 50 (Y): HA 4.512 4.512 4.384 0.128 RESID 50 (Y): C 174.818 174.818 176.669 -1.851 RESID 50 (Y): CA 57.486 57.486 58.365 -0.879 RESID 50 (Y): CB 38.796 38.796 37.876 0.920 RESID 50 (Y): H 7.776 7.776 6.983 0.793 RESID 51 (E): N 122.800 122.800 119.138 3.662 RESID 51 (E): HA 4.555 4.555 4.877 -0.322 RESID 51 (E): C 174.508 174.508 174.465 0.043 RESID 51 (E): CA 53.928 53.928 52.742 1.185 RESID 51 (E): CB 30.225 30.225 30.980 -0.754 RESID 51 (E): H 8.026 8.026 7.926 0.100 RESID 52 (P): HA 4.302 4.302 4.498 -0.196 RESID 52 (P): C 176.065 176.065 178.115 -2.050 RESID 52 (P): CA 63.684 63.684 62.796 0.888 RESID 52 (P): CB 31.563 31.563 32.124 -0.561 RESID 53 (S): N 110.611 110.611 115.973 -5.362 RESID 53 (S): HA 4.302 4.302 4.300 0.002 RESID 53 (S): C 173.858 173.858 173.514 0.344 RESID 53 (S): CA 58.508 58.508 58.068 0.440 RESID 53 (S): CB 63.636 63.636 61.675 1.961 RESID 53 (S): H 7.934 7.934 8.544 -0.610 RESID 54 (N): N 121.155 121.155 122.850 -1.695 RESID 54 (N): HA 4.878 4.878 4.759 0.119 RESID 54 (N): C 174.167 174.167 175.084 -0.917 RESID 54 (N): CA 51.471 51.471 52.572 -1.101 RESID 54 (N): CB 39.004 39.004 38.270 0.734 RESID 54 (N): H 7.666 7.666 7.753 -0.087 RESID 55 (P): HA 4.029 4.029 4.132 -0.103 RESID 55 (P): C 177.787 177.787 178.798 -1.011 RESID 55 (P): CA 65.586 65.586 66.092 -0.506 RESID 55 (P): CB 32.363 32.363 31.959 0.404 RESID 56 (E): N 117.292 117.292 117.475 -0.183 RESID 56 (E): HA 4.070 4.070 4.316 -0.246 RESID 56 (E): C 179.258 179.258 179.087 0.171 RESID 56 (E): CA 59.472 59.472 59.429 0.043 RESID 56 (E): CB 29.124 29.124 29.299 -0.175 RESID 56 (E): H 8.153 8.153 8.914 -0.761 RESID 57 (V): N 120.730 120.730 120.736 -0.006 RESID 57 (V): HA 3.568 3.568 3.807 -0.239 RESID 57 (V): C 178.039 178.039 178.205 -0.166 RESID 57 (V): CA 65.965 65.965 65.849 0.116 RESID 57 (V): CB 31.985 31.985 31.267 0.718 RESID 57 (V): H 7.556 7.556 7.355 0.201 RESID 58 (I): N 119.892 119.892 119.850 0.042 RESID 58 (I): HA 3.710 3.710 3.677 0.033 RESID 58 (I): C 178.096 178.096 177.676 0.420 RESID 58 (I): CA 65.212 65.212 63.900 1.312 RESID 58 (I): CB 37.318 37.318 36.335 0.983 RESID 58 (I): H 7.784 7.784 8.533 -0.749 RESID 59 (H): N 117.644 117.644 119.723 -2.079 RESID 59 (H): HA 4.147 4.147 4.255 -0.108 RESID 59 (H): C 177.576 177.576 177.642 -0.066 RESID 59 (H): CA 60.495 60.495 59.642 0.854 RESID 59 (H): CB 30.279 30.279 30.383 -0.104 RESID 59 (H): H 8.350 8.350 8.586 -0.236 RESID 60 (R): N 118.248 118.248 118.936 -0.688 RESID 60 (R): HA 4.046 4.046 3.832 0.214 RESID 60 (R): C 179.642 179.642 178.622 1.020 RESID 60 (R): CA 59.946 59.946 59.894 0.052 RESID 60 (R): CB 30.307 30.307 29.980 0.327 RESID 60 (R): H 7.776 7.776 8.388 -0.612 RESID 61 (Q): N 119.475 119.475 118.057 1.418 RESID 61 (Q): HA 4.066 4.066 4.089 -0.023 RESID 61 (Q): C 178.650 178.650 178.574 0.076 RESID 61 (Q): CA 59.025 59.025 58.601 0.424 RESID 61 (Q): CB 28.152 28.152 28.713 -0.561 RESID 61 (Q): H 8.460 8.460 7.675 0.785 RESID 62 (L): N 117.882 117.882 119.825 -1.943 RESID 62 (L): HA 4.128 4.128 4.227 -0.099 RESID 62 (L): C 179.260 179.260 178.968 0.292 RESID 62 (L): CA 57.995 57.995 56.793 1.202 RESID 62 (L): CB 41.631 41.631 41.204 0.427 RESID 62 (L): H 8.742 8.742 8.428 0.314 RESID 63 (N): N 117.409 117.409 118.309 -0.900 RESID 63 (N): HA 4.230 4.230 4.213 0.017 RESID 63 (N): C 178.050 178.050 177.551 0.499 RESID 63 (N): CA 56.665 56.665 56.379 0.286 RESID 63 (N): CB 38.678 38.678 38.421 0.257 RESID 63 (N): H 8.279 8.279 8.505 -0.226 RESID 64 (R): N 119.753 119.753 119.371 0.382 RESID 64 (R): HA 4.042 4.042 4.136 -0.094 RESID 64 (R): C 178.914 178.914 178.665 0.249 RESID 64 (R): CA 58.860 58.860 58.358 0.503 RESID 64 (R): CB 29.769 29.769 29.811 -0.042 RESID 64 (R): H 7.784 7.784 7.668 0.116 RESID 65 (L): N 120.009 120.009 119.720 0.289 RESID 65 (L): HA 3.939 3.939 4.082 -0.143 RESID 65 (L): C 178.481 178.481 178.801 -0.320 RESID 65 (L): CA 58.307 58.307 57.330 0.977 RESID 65 (L): CB 42.457 42.457 41.593 0.864 RESID 65 (L): H 7.779 7.779 7.285 0.494 RESID 66 (F): N 118.503 118.503 121.098 -2.595 RESID 66 (F): HA 3.975 3.975 3.950 0.025 RESID 66 (F): C 178.269 178.269 177.457 0.812 RESID 66 (F): CA 60.837 60.837 61.364 -0.527 RESID 66 (F): CB 38.751 38.751 38.652 0.099 RESID 66 (F): H 8.287 8.287 8.401 -0.114 RESID 67 (A): N 119.206 119.206 119.882 -0.676 RESID 67 (A): HA 3.899 3.899 4.287 -0.388 RESID 67 (A): C 178.876 178.876 178.805 0.071 RESID 67 (A): CA 53.658 53.658 54.483 -0.825 RESID 67 (A): CB 18.041 18.041 18.213 -0.172 RESID 67 (A): H 7.902 7.902 8.097 -0.195 RESID 68 (Q): N 115.534 115.534 117.154 -1.620 RESID 68 (Q): HA 4.115 4.115 4.384 -0.269 RESID 68 (Q): C 177.274 177.274 177.011 0.263 RESID 68 (Q): CA 56.396 56.396 55.907 0.489 RESID 68 (Q): CB 28.841 28.841 30.061 -1.220 RESID 68 (Q): H 7.572 7.572 7.784 -0.212 RESID 69 (G): N 106.861 106.861 105.335 1.526 RESID 69 (G): C 173.690 173.690 173.442 0.248 RESID 69 (G): CA 43.887 43.887 45.038 -1.151 RESID 69 (G): H 7.486 7.486 7.881 -0.395 RESID 70 (M): N 119.355 119.355 120.168 -0.813 RESID 70 (M): HA 4.117 4.117 3.560 0.557 RESID 70 (M): C 177.743 177.743 176.674 1.069 RESID 70 (M): CA 57.396 57.396 57.438 -0.042 RESID 70 (M): CB 30.638 30.638 31.950 -1.312 RESID 70 (M): H 8.245 8.245 8.426 -0.181 RESID 71 (A): N 120.691 120.691 122.521 -1.830 RESID 71 (A): HA 4.063 4.063 4.033 0.030 RESID 71 (A): C 181.027 181.027 179.901 1.126 RESID 71 (A): CA 55.642 55.642 55.012 0.630 RESID 71 (A): CB 17.565 17.565 18.282 -0.717 RESID 71 (A): H 8.624 8.624 7.958 0.666 RESID 72 (T): N 116.354 116.354 115.862 0.492 RESID 72 (T): HA 3.825 3.825 3.952 -0.127 RESID 72 (T): C 174.861 174.861 176.291 -1.430 RESID 72 (T): CA 66.992 66.992 66.660 0.332 RESID 72 (T): CB 68.355 68.355 68.575 -0.220 RESID 72 (T): H 7.525 7.525 7.831 -0.306 RESID 73 (W): N 122.292 122.292 122.789 -0.497 RESID 73 (W): HA 4.331 4.331 4.289 0.042 RESID 73 (W): C 176.757 176.757 177.427 -0.670 RESID 73 (W): CA 60.559 60.559 60.977 -0.418 RESID 73 (W): CB 30.356 30.356 29.966 0.390 RESID 73 (W): H 8.090 8.090 8.186 -0.096 RESID 74 (K): N 115.768 115.768 117.947 -2.179 RESID 74 (K): HA 3.739 3.739 3.867 -0.128 RESID 74 (K): C 178.957 178.957 179.410 -0.453 RESID 74 (K): CA 60.433 60.433 60.191 0.242 RESID 74 (K): CB 32.322 32.322 32.126 0.196 RESID 74 (K): H 9.001 9.001 8.076 0.925 RESID 75 (S): N 115.378 115.378 116.107 -0.729 RESID 75 (S): HA 4.211 4.211 4.278 -0.067 RESID 75 (S): C 175.465 175.465 176.103 -0.638 RESID 75 (S): CA 61.999 61.999 62.306 -0.307 RESID 75 (S): CB 63.160 63.160 63.180 -0.020 RESID 75 (S): H 7.604 7.604 8.251 -0.647 RESID 76 (F): N 121.707 121.707 123.988 -2.281 RESID 76 (F): HA 4.016 4.016 4.271 -0.255 RESID 76 (F): C 175.983 175.983 177.039 -1.056 RESID 76 (F): CA 61.482 61.482 61.459 0.023 RESID 76 (F): CB 38.279 38.279 39.023 -0.744 RESID 76 (F): H 8.200 8.200 8.370 -0.170 RESID 77 (I): N 117.448 117.448 118.518 -1.070 RESID 77 (I): HA 3.331 3.331 3.459 -0.128 RESID 77 (I): C 177.919 177.919 178.276 -0.357 RESID 77 (I): CA 60.494 60.494 63.550 -3.055 RESID 77 (I): CB 34.722 34.722 36.111 -1.389 RESID 77 (I): H 8.193 8.193 8.694 -0.501 RESID 78 (N): N 119.831 119.831 119.484 0.347 RESID 78 (N): HA 4.218 4.218 4.409 -0.191 RESID 78 (N): C 177.228 177.228 177.691 -0.463 RESID 78 (N): CA 57.791 57.791 56.504 1.287 RESID 78 (N): CB 39.304 39.304 38.301 1.003 RESID 78 (N): H 8.224 8.224 8.164 0.060 RESID 79 (D): N 119.402 119.402 120.925 -1.523 RESID 79 (D): HA 4.489 4.489 4.581 -0.092 RESID 79 (D): C 177.600 177.600 178.621 -1.021 RESID 79 (D): CA 57.575 57.575 57.160 0.415 RESID 79 (D): CB 39.917 39.917 40.904 -0.987 RESID 79 (D): H 8.028 8.028 8.153 -0.125 RESID 80 (L): N 122.293 122.293 122.104 0.189 RESID 80 (L): HA 3.488 3.488 3.657 -0.169 RESID 80 (L): C 178.561 178.561 178.498 0.063 RESID 80 (L): CA 59.332 59.332 58.514 0.818 RESID 80 (L): CB 42.380 42.380 41.189 1.191 RESID 80 (L): H 8.491 8.491 8.461 0.030 RESID 81 (C): N 114.479 114.479 115.941 -1.462 RESID 81 (C): HA 3.931 3.931 4.032 -0.101 RESID 81 (C): C 176.754 176.754 176.654 0.100 RESID 81 (C): CA 63.543 63.543 64.456 -0.913 RESID 81 (C): CB 26.657 26.657 26.740 -0.083 RESID 81 (C): H 8.169 8.169 8.244 -0.075 RESID 82 (F): N 115.964 115.964 120.890 -4.926 RESID 82 (F): HA 4.322 4.322 4.260 0.062 RESID 82 (F): C 178.485 178.485 176.860 1.625 RESID 82 (F): CA 60.876 60.876 60.718 0.158 RESID 82 (F): CB 39.831 39.831 39.184 0.647 RESID 82 (F): H 7.863 7.863 7.426 0.437 RESID 83 (E): N 116.314 116.314 118.930 -2.616 RESID 83 (E): HA 4.045 4.045 3.830 0.215 RESID 83 (E): C 177.877 177.877 178.326 -0.449 RESID 83 (E): CA 58.745 58.745 58.836 -0.091 RESID 83 (E): CB 30.278 30.278 30.077 0.201 RESID 83 (E): H 9.049 9.049 8.648 0.401 RESID 84 (L): N 116.042 116.042 117.141 -1.099 RESID 84 (L): HA 4.237 4.237 4.006 0.231 RESID 84 (L): C 175.868 175.868 176.392 -0.524 RESID 84 (L): CA 53.657 53.657 54.678 -1.021 RESID 84 (L): CB 40.104 40.104 42.178 -2.074 RESID 84 (L): H 7.713 7.713 7.641 0.072 RESID 85 (D): N 116.940 116.940 117.913 -0.973 RESID 85 (D): HA 4.250 4.250 4.374 -0.124 RESID 85 (D): C 174.424 174.424 175.194 -0.770 RESID 85 (D): CA 54.685 54.685 55.011 -0.327 RESID 85 (D): CB 38.821 38.821 39.725 -0.904 RESID 85 (D): H 7.164 7.164 7.850 -0.686 RESID 87 (P): HA 4.406 4.406 4.619 -0.213 RESID 87 (P): C 177.572 177.572 176.223 1.349 RESID 87 (P): CA 63.159 63.159 62.997 0.162 RESID 87 (P): CB 32.260 32.260 30.618 1.642 RESID 88 (L): N 122.410 122.410 118.410 4.000 RESID 88 (L): HA 3.931 3.931 4.369 -0.438 RESID 88 (L): C 179.214 179.214 177.434 1.780 RESID 88 (L): CA 57.281 57.281 55.142 2.139 RESID 88 (L): CB 41.080 41.080 41.988 -0.908 RESID 88 (L): H 8.271 8.271 8.068 0.203 RESID 91 (E): N 121.224 121.224 121.639 -0.415 RESID 91 (E): HA 3.537 3.537 4.153 -0.616 RESID 91 (E): C 176.926 176.926 178.273 -1.347 RESID 91 (E): CA 61.079 61.079 59.626 1.453 RESID 91 (E): CB 29.485 29.485 28.671 0.814 RESID 91 (E): H 7.775 7.775 8.607 -0.832 RESID 92 (I): N 115.836 115.836 120.140 -4.304 RESID 92 (I): HA 3.910 3.910 4.118 -0.208 RESID 92 (I): C 177.704 177.704 175.721 1.983 RESID 92 (I): CA 66.030 66.030 64.264 1.766 RESID 92 (I): CB 34.451 34.451 34.782 -0.331 RESID 92 (I): H 8.259 8.259 8.504 -0.245 RESID 93 (P): HA 4.117 4.117 4.277 -0.160 RESID 93 (P): C 178.653 178.653 179.402 -0.749 RESID 93 (P): CA 66.003 66.003 66.319 -0.315 RESID 93 (P): CB 31.136 31.136 31.602 -0.466 RESID 94 (L): N 114.952 114.952 116.298 -1.346 RESID 94 (L): HA 4.126 4.126 4.422 -0.296 RESID 94 (L): C 180.119 180.119 179.462 0.657 RESID 94 (L): CA 57.785 57.785 57.809 -0.024 RESID 94 (L): CB 42.760 42.760 41.449 1.311 RESID 94 (L): H 7.657 7.657 8.330 -0.673 RESID 95 (V): N 119.986 119.986 119.380 0.606 RESID 95 (V): HA 4.008 4.008 4.092 -0.084 RESID 95 (V): C 177.559 177.559 178.179 -0.620 RESID 95 (V): CA 66.666 66.666 66.504 0.162 RESID 95 (V): CB 31.714 31.714 31.339 0.375 RESID 95 (V): H 8.873 8.873 8.245 0.628 RESID 96 (S): N 111.863 111.863 115.089 -3.226 RESID 96 (S): HA 4.598 4.598 4.194 0.404 RESID 96 (S): C 175.113 175.113 176.526 -1.413 RESID 96 (S): CA 59.163 59.163 61.362 -2.199 RESID 96 (S): CB 63.552 63.552 63.026 0.526 RESID 96 (S): H 7.823 7.823 8.518 -0.695 RESID 97 (I): N 120.300 120.300 120.796 -0.496 RESID 97 (I): HA 3.819 3.819 3.904 -0.085 RESID 97 (I): C 174.601 174.601 176.182 -1.581 RESID 97 (I): CA 63.804 63.804 64.186 -0.382 RESID 97 (I): CB 39.059 39.059 38.578 0.480 RESID 97 (I): H 7.014 7.014 7.428 -0.414 RESID 98 (W): N 120.222 120.222 121.808 -1.586 RESID 98 (W): HA 4.062 4.062 4.573 -0.511 RESID 98 (W): C 176.502 176.502 173.912 2.590 RESID 98 (W): CA 57.790 57.790 55.536 2.254 RESID 98 (W): CB 28.963 28.963 29.152 -0.189 RESID 98 (W): H 7.651 7.651 7.661 -0.010 RESID 99 (G): N 109.003 109.003 112.378 -3.375 RESID 99 (G): C 170.846 170.846 171.899 -1.053 RESID 99 (G): CA 44.637 44.637 43.721 0.916 RESID 99 (G): H 7.240 7.240 7.618 -0.378 RESID 100 (P): HA 4.299 4.299 4.255 0.044 RESID 100 (P): C 176.200 176.200 176.504 -0.304 RESID 100 (P): CA 63.004 63.004 63.433 -0.429 RESID 100 (P): CB 31.808 31.808 32.401 -0.593 N HA C CA CB H RESID 3 (L): -4.331 -0.311 1.290 0.615 -0.422 -0.013 RESID 4 (G): -3.145 ----- 1.251 0.056 ----- -0.021 RESID 5 (S): 0.957 0.125 0.013 0.098 0.408 -0.290 RESID 6 (M): -1.423 0.051 0.497 -0.975 0.283 -0.224 RESID 7 (D): 3.219 -0.435 -0.498 -0.240 1.500 -0.494 RESID 8 (A): 1.042 -0.098 0.477 -0.951 0.190 0.876 RESID 9 (E): 0.245 0.082 -1.281 -1.229 1.364 -0.366 RESID 10 (S): -0.920 0.018 -0.013 -1.155 0.226 0.345 RESID 11 (I): 1.959 -0.034 -1.260 -0.969 0.209 0.368 RESID 12 (R): 3.307 -0.217 0.591 0.836 -0.287 0.194 RESID 13 (L): 4.024 0.243 1.974 0.148 1.041 -0.353 RESID 16 (E): -3.985 -0.071 0.779 -0.077 -0.480 -0.687 RESID 17 (N): -0.497 0.045 -0.041 -0.453 -0.053 0.535 RESID 18 (L): 2.764 -0.036 -0.351 -0.250 -0.010 -0.340 RESID 19 (W): -2.211 -0.162 -0.126 0.320 -0.553 0.475 RESID 20 (A): -3.288 0.214 1.360 -0.006 0.191 -0.604 RESID 21 (W): -1.120 -0.365 -0.132 1.878 -0.967 -0.323 RESID 22 (L): 0.860 -0.103 -0.778 0.013 0.834 0.344 RESID 23 (V): -0.734 0.020 0.314 -0.225 0.195 0.097 RESID 24 (R): 2.550 -0.164 0.921 1.161 -0.002 0.041 RESID 25 (L): 1.299 -0.278 1.283 0.915 -0.281 0.056 RESID 26 (L): -0.677 -0.462 -0.406 -0.041 0.380 -0.032 RESID 27 (S): 0.668 -0.148 -0.136 -0.007 0.251 0.409 RESID 28 (K): 0.782 -0.044 -0.355 -0.161 0.117 -0.826 RESID 29 (N): 0.457 0.058 -1.663 0.957 3.105 -0.203 RESID 30 (P): ----- 0.084 1.494 0.687 -0.433 ----- RESID 31 (E): 0.883 -0.015 0.527 0.410 -0.973 -0.083 RESID 32 (W): 0.347 -0.378 0.115 1.043 -0.666 0.579 RESID 33 (L): -3.897 0.002 -0.321 0.238 0.169 -1.044 RESID 34 (S): -1.733 -0.088 -0.187 0.508 0.175 0.630 RESID 35 (A): -3.494 0.020 0.985 -0.145 -0.307 -0.133 RESID 36 (K): 0.923 -0.187 0.430 -1.518 -1.430 0.450 RESID 37 (L): -0.486 -0.225 -0.311 0.299 -0.237 0.352 RESID 38 (R): -2.673 -0.003 -0.334 -0.812 -0.002 -0.679 RESID 39 (S): -2.020 0.005 -0.401 -0.117 0.031 -0.014 RESID 40 (F): -1.788 0.177 -0.237 -0.825 2.092 0.154 RESID 41 (L): 0.153 0.334 -1.487 -1.181 0.144 0.011 RESID 42 (P): ----- -0.264 1.162 -0.474 -0.930 ----- RESID 43 (T): 0.389 -0.203 0.432 2.131 1.573 -0.104 RESID 44 (M): -0.784 0.085 -1.104 -0.710 0.905 0.332 RESID 45 (D): -1.253 -0.141 0.431 1.657 0.961 -0.241 RESID 46 (L): 7.520 -0.459 -0.187 -0.095 0.368 0.359 RESID 47 (D): 0.679 -0.011 -1.021 -0.825 0.485 -0.374 RESID 48 (C): -2.516 -0.098 0.150 0.780 2.642 0.474 RESID 49 (S): -1.222 0.208 -0.681 2.114 1.806 0.564 RESID 50 (Y): -2.731 0.128 -1.851 -0.879 0.920 0.793 RESID 51 (E): 3.662 -0.322 0.043 1.185 -0.754 0.100 RESID 52 (P): ----- -0.196 -2.050 0.888 -0.561 ----- RESID 53 (S): -5.362 0.002 0.344 0.440 1.961 -0.610 RESID 54 (N): -1.695 0.119 -0.917 -1.101 0.734 -0.087 RESID 55 (P): ----- -0.103 -1.011 -0.506 0.404 ----- RESID 56 (E): -0.183 -0.246 0.171 0.043 -0.175 -0.761 RESID 57 (V): -0.006 -0.239 -0.166 0.116 0.718 0.201 RESID 58 (I): 0.042 0.033 0.420 1.312 0.983 -0.749 RESID 59 (H): -2.079 -0.108 -0.066 0.854 -0.104 -0.236 RESID 60 (R): -0.688 0.214 1.020 0.052 0.327 -0.612 RESID 61 (Q): 1.418 -0.023 0.076 0.424 -0.561 0.785 RESID 62 (L): -1.943 -0.099 0.292 1.202 0.427 0.314 RESID 63 (N): -0.900 0.017 0.499 0.286 0.257 -0.226 RESID 64 (R): 0.382 -0.094 0.249 0.503 -0.042 0.116 RESID 65 (L): 0.289 -0.143 -0.320 0.977 0.864 0.494 RESID 66 (F): -2.595 0.025 0.812 -0.527 0.099 -0.114 RESID 67 (A): -0.676 -0.388 0.071 -0.825 -0.172 -0.195 RESID 68 (Q): -1.620 -0.269 0.263 0.489 -1.220 -0.212 RESID 69 (G): 1.526 ----- 0.248 -1.151 ----- -0.395 RESID 70 (M): -0.813 0.557 1.069 -0.042 -1.312 -0.181 RESID 71 (A): -1.830 0.030 1.126 0.630 -0.717 0.666 RESID 72 (T): 0.492 -0.127 -1.430 0.332 -0.220 -0.306 RESID 73 (W): -0.497 0.042 -0.670 -0.418 0.390 -0.096 RESID 74 (K): -2.179 -0.128 -0.453 0.242 0.196 0.925 RESID 75 (S): -0.729 -0.067 -0.638 -0.307 -0.020 -0.647 RESID 76 (F): -2.281 -0.255 -1.056 0.023 -0.744 -0.170 RESID 77 (I): -1.070 -0.128 -0.357 -3.055 -1.389 -0.501 RESID 78 (N): 0.347 -0.191 -0.463 1.287 1.003 0.060 RESID 79 (D): -1.523 -0.092 -1.021 0.415 -0.987 -0.125 RESID 80 (L): 0.189 -0.169 0.063 0.818 1.191 0.030 RESID 81 (C): -1.462 -0.101 0.100 -0.913 -0.083 -0.075 RESID 82 (F): -4.926 0.062 1.625 0.158 0.647 0.437 RESID 83 (E): -2.616 0.215 -0.449 -0.091 0.201 0.401 RESID 84 (L): -1.099 0.231 -0.524 -1.021 -2.074 0.072 RESID 85 (D): -0.973 -0.124 -0.770 -0.327 -0.904 -0.686 RESID 87 (P): ----- -0.213 1.349 0.162 1.642 ----- RESID 88 (L): 4.000 -0.438 1.780 2.139 -0.908 0.203 RESID 91 (E): -0.415 -0.616 -1.347 1.453 0.814 -0.832 RESID 92 (I): -4.304 -0.208 1.983 1.766 -0.331 -0.245 RESID 93 (P): ----- -0.160 -0.749 -0.315 -0.466 ----- RESID 94 (L): -1.346 -0.296 0.657 -0.024 1.311 -0.673 RESID 95 (V): 0.606 -0.084 -0.620 0.162 0.375 0.628 RESID 96 (S): -3.226 0.404 -1.413 -2.199 0.526 -0.695 RESID 97 (I): -0.496 -0.085 -1.581 -0.382 0.480 -0.414 RESID 98 (W): -1.586 -0.511 2.590 2.254 -0.189 -0.010 RESID 99 (G): -3.375 ----- -1.053 0.916 ----- -0.378 RESID 100 (P): ----- 0.044 -0.304 -0.429 -0.593 ----- DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 86 Average Difference: 0.621 +/- 2.168 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 97 Average Difference: 0.088 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 94 Average Difference: 0.005 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 94 Average Difference: -0.117 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 91 Average Difference: -0.171 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 86 Average Difference: 0.044 +/- 0.448 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.539 -0.129 RESID 2 (P): C 176.929 176.929 176.162 0.767 RESID 2 (P): CA 63.141 63.141 62.997 0.144 RESID 2 (P): CB 32.234 32.234 31.279 0.955 RESID 3 (L): N 121.746 121.746 123.876 -2.130 RESID 3 (L): HA 4.277 4.277 4.605 -0.328 RESID 3 (L): C 177.789 177.789 177.977 -0.188 RESID 3 (L): CA 55.367 55.367 54.581 0.786 RESID 3 (L): CB 42.157 42.157 42.867 -0.709 RESID 3 (L): H 8.420 8.420 8.051 0.369 RESID 4 (G): N 109.400 109.400 111.578 -2.178 RESID 4 (G): C 174.208 174.208 174.902 -0.694 RESID 4 (G): CA 45.255 45.255 45.571 -0.316 RESID 4 (G): H 8.326 8.326 8.664 -0.338 RESID 5 (S): N 115.339 115.339 113.895 1.444 RESID 5 (S): HA 4.363 4.363 4.681 -0.318 RESID 5 (S): C 174.549 174.549 173.932 0.617 RESID 5 (S): CA 58.443 58.443 57.285 1.158 RESID 5 (S): CB 63.773 63.773 65.091 -1.318 RESID 5 (S): H 8.098 8.098 7.547 0.551 RESID 6 (M): N 121.404 121.404 120.899 0.505 RESID 6 (M): HA 4.427 4.427 4.692 -0.265 RESID 6 (M): C 175.724 175.724 175.986 -0.262 RESID 6 (M): CA 55.612 55.612 55.838 -0.226 RESID 6 (M): CB 32.874 32.874 33.457 -0.583 RESID 6 (M): H 8.326 8.326 8.647 -0.321 RESID 7 (D): N 120.769 120.769 120.071 0.698 RESID 7 (D): HA 4.517 4.517 4.781 -0.264 RESID 7 (D): C 176.111 176.111 176.792 -0.681 RESID 7 (D): CA 54.136 54.136 55.364 -1.228 RESID 7 (D): CB 41.285 41.285 39.510 1.775 RESID 7 (D): H 8.114 8.114 8.757 -0.643 RESID 8 (A): N 123.543 123.543 121.671 1.872 RESID 8 (A): HA 4.059 4.059 4.262 -0.203 RESID 8 (A): C 178.788 178.788 179.020 -0.232 RESID 8 (A): CA 53.931 53.931 54.296 -0.365 RESID 8 (A): CB 18.927 18.927 18.831 0.096 RESID 8 (A): H 8.248 8.248 7.700 0.548 RESID 9 (E): N 118.034 118.034 118.508 -0.474 RESID 9 (E): HA 4.126 4.126 4.069 0.057 RESID 9 (E): C 177.485 177.485 178.282 -0.797 RESID 9 (E): CA 57.840 57.840 58.954 -1.114 RESID 9 (E): CB 29.602 29.602 28.315 1.287 RESID 9 (E): H 8.255 8.255 7.947 0.308 RESID 10 (S): N 115.260 115.260 115.108 0.152 RESID 10 (S): HA 4.232 4.232 4.316 -0.084 RESID 10 (S): C 175.552 175.552 175.553 -0.001 RESID 10 (S): CA 60.015 60.015 61.120 -1.105 RESID 10 (S): CB 63.225 63.225 63.003 0.222 RESID 10 (S): H 7.992 7.992 7.685 0.307 RESID 11 (I): N 121.199 121.199 120.100 1.099 RESID 11 (I): HA 3.890 3.890 4.042 -0.152 RESID 11 (I): C 176.411 176.411 177.173 -0.762 RESID 11 (I): CA 62.750 62.750 62.542 0.208 RESID 11 (I): CB 38.273 38.273 38.292 -0.019 RESID 11 (I): H 7.729 7.729 7.448 0.281 RESID 12 (R): N 121.248 121.248 118.615 2.633 RESID 12 (R): HA 4.113 4.113 4.267 -0.154 RESID 12 (R): C 176.970 176.970 177.674 -0.704 RESID 12 (R): CA 57.077 57.077 56.374 0.703 RESID 12 (R): CB 30.496 30.496 31.059 -0.563 RESID 12 (R): H 7.853 7.853 7.466 0.387 RESID 13 (L): N 120.701 120.701 115.918 4.783 RESID 13 (L): HA 4.218 4.218 3.887 0.331 RESID 13 (L): C 177.620 177.620 176.597 1.023 RESID 13 (L): CA 55.297 55.297 58.213 -2.916 RESID 13 (L): CB 42.174 42.174 39.923 2.251 RESID 13 (L): H 8.020 8.020 8.068 -0.048 RESID 16 (E): N 120.417 120.417 122.254 -1.837 RESID 16 (E): HA 4.125 4.125 4.024 0.101 RESID 16 (E): C 178.929 178.929 177.923 1.006 RESID 16 (E): CA 59.605 59.605 59.541 0.064 RESID 16 (E): CB 29.391 29.391 29.871 -0.480 RESID 16 (E): H 8.465 8.465 8.815 -0.350 RESID 17 (N): N 118.855 118.855 117.919 0.936 RESID 17 (N): HA 4.619 4.619 4.564 0.055 RESID 17 (N): C 177.835 177.835 177.447 0.388 RESID 17 (N): CA 55.538 55.538 55.901 -0.363 RESID 17 (N): CB 38.211 38.211 37.905 0.306 RESID 17 (N): H 8.428 8.428 8.515 -0.087 RESID 18 (L): N 123.972 123.972 119.885 4.087 RESID 18 (L): HA 4.220 4.220 4.145 0.075 RESID 18 (L): C 178.248 178.248 178.280 -0.032 RESID 18 (L): CA 57.885 57.885 57.451 0.434 RESID 18 (L): CB 41.697 41.697 41.463 0.234 RESID 18 (L): H 8.208 8.208 8.190 0.018 RESID 19 (W): N 119.362 119.362 121.554 -2.192 RESID 19 (W): HA 4.166 4.166 4.224 -0.058 RESID 19 (W): C 177.617 177.617 177.516 0.101 RESID 19 (W): CA 60.896 60.896 60.300 0.596 RESID 19 (W): CB 29.427 29.427 29.716 -0.289 RESID 19 (W): H 8.316 8.316 7.801 0.515 RESID 20 (A): N 118.581 118.581 121.535 -2.954 RESID 20 (A): HA 4.050 4.050 3.830 0.220 RESID 20 (A): C 180.422 180.422 179.027 1.395 RESID 20 (A): CA 55.164 55.164 55.086 0.078 RESID 20 (A): CB 18.040 18.040 17.674 0.366 RESID 20 (A): H 7.957 7.957 7.715 0.242 RESID 21 (W): N 119.753 119.753 121.127 -1.374 RESID 21 (W): HA 3.893 3.893 4.214 -0.321 RESID 21 (W): C 177.494 177.494 177.814 -0.320 RESID 21 (W): CA 62.098 62.098 61.438 0.660 RESID 21 (W): CB 28.643 28.643 29.562 -0.919 RESID 21 (W): H 8.043 8.043 7.807 0.236 RESID 22 (L): N 122.136 122.136 120.177 1.959 RESID 22 (L): HA 3.439 3.439 3.679 -0.240 RESID 22 (L): C 178.075 178.075 178.426 -0.351 RESID 22 (L): CA 57.755 57.755 58.215 -0.460 RESID 22 (L): CB 41.970 41.970 41.816 0.154 RESID 22 (L): H 8.553 8.553 8.328 0.225 RESID 23 (V): N 118.034 118.034 118.673 -0.639 RESID 23 (V): HA 3.313 3.313 3.129 0.184 RESID 23 (V): C 178.401 178.401 177.935 0.466 RESID 23 (V): CA 67.124 67.124 66.853 0.271 RESID 23 (V): CB 31.300 31.300 31.146 0.153 RESID 23 (V): H 8.341 8.341 8.199 0.142 RESID 24 (R): N 120.377 120.377 116.916 3.461 RESID 24 (R): HA 3.814 3.814 3.918 -0.104 RESID 24 (R): C 179.205 179.205 178.054 1.151 RESID 24 (R): CA 60.104 60.104 59.030 1.074 RESID 24 (R): CB 30.036 30.036 29.996 0.040 RESID 24 (R): H 7.856 7.856 7.526 0.330 RESID 25 (L): N 121.668 121.668 120.291 1.377 RESID 25 (L): HA 3.663 3.663 3.951 -0.288 RESID 25 (L): C 179.943 179.943 178.702 1.241 RESID 25 (L): CA 58.048 58.048 57.055 0.993 RESID 25 (L): CB 41.028 41.028 41.436 -0.408 RESID 25 (L): H 7.838 7.838 7.401 0.437 RESID 26 (L): N 118.308 118.308 119.103 -0.795 RESID 26 (L): HA 3.911 3.911 4.251 -0.340 RESID 26 (L): C 179.471 179.471 179.688 -0.217 RESID 26 (L): CA 57.473 57.473 57.825 -0.352 RESID 26 (L): CB 41.029 41.029 40.589 0.440 RESID 26 (L): H 8.247 8.247 8.641 -0.394 RESID 27 (S): N 115.768 115.768 114.374 1.394 RESID 27 (S): HA 4.020 4.020 4.216 -0.196 RESID 27 (S): C 174.990 174.990 174.868 0.122 RESID 27 (S): CA 61.755 61.755 60.355 1.400 RESID 27 (S): CB 62.755 62.755 62.800 -0.045 RESID 27 (S): H 8.436 8.436 8.114 0.322 RESID 28 (K): N 117.644 117.644 117.299 0.345 RESID 28 (K): HA 4.314 4.314 4.272 0.042 RESID 28 (K): C 175.979 175.979 176.030 -0.051 RESID 28 (K): CA 56.187 56.187 56.065 0.122 RESID 28 (K): CB 32.791 32.791 32.962 -0.171 RESID 28 (K): H 7.014 7.014 7.706 -0.692 RESID 29 (N): N 118.347 118.347 116.666 1.681 RESID 29 (N): HA 5.282 5.282 5.190 0.092 RESID 29 (N): C 171.835 171.835 173.700 -1.865 RESID 29 (N): CA 52.325 52.325 50.736 1.589 RESID 29 (N): CB 41.626 41.626 37.603 4.023 RESID 29 (N): H 7.611 7.611 7.938 -0.327 RESID 30 (P): HA 4.451 4.451 4.470 -0.019 RESID 30 (P): C 179.560 179.560 178.164 1.396 RESID 30 (P): CA 65.869 65.869 65.005 0.864 RESID 30 (P): CB 31.402 31.402 32.004 -0.602 RESID 31 (E): N 119.636 119.636 119.038 0.598 RESID 31 (E): HA 4.126 4.126 4.215 -0.089 RESID 31 (E): C 179.253 179.253 178.970 0.283 RESID 31 (E): CA 59.672 59.672 59.430 0.242 RESID 31 (E): CB 28.365 28.365 28.683 -0.319 RESID 31 (E): H 8.593 8.593 8.861 -0.268 RESID 32 (W): N 122.293 122.293 123.296 -1.003 RESID 32 (W): HA 4.033 4.033 4.390 -0.357 RESID 32 (W): C 178.055 178.055 178.164 -0.109 RESID 32 (W): CA 61.856 61.856 61.069 0.787 RESID 32 (W): CB 29.116 29.116 29.423 -0.307 RESID 32 (W): H 7.933 7.933 8.237 -0.304 RESID 33 (L): N 117.409 117.409 119.506 -2.097 RESID 33 (L): HA 3.890 3.890 3.792 0.098 RESID 33 (L): C 177.934 177.934 179.002 -1.068 RESID 33 (L): CA 58.178 58.178 58.368 -0.190 RESID 33 (L): CB 41.558 41.558 41.214 0.344 RESID 33 (L): H 8.012 8.012 8.870 -0.858 RESID 34 (S): N 113.257 113.257 115.556 -2.299 RESID 34 (S): HA 3.975 3.975 4.086 -0.111 RESID 34 (S): C 176.363 176.363 176.593 -0.230 RESID 34 (S): CA 62.194 62.194 62.284 -0.090 RESID 34 (S): CB 62.739 62.739 62.677 0.062 RESID 34 (S): H 8.335 8.335 8.041 0.294 RESID 35 (A): N 121.511 121.511 124.161 -2.650 RESID 35 (A): HA 3.957 3.957 3.854 0.103 RESID 35 (A): C 180.728 180.728 179.290 1.438 RESID 35 (A): CA 54.889 54.889 55.023 -0.134 RESID 35 (A): CB 17.775 17.775 18.213 -0.438 RESID 35 (A): H 7.391 7.391 7.937 -0.546 RESID 36 (K): N 118.386 118.386 117.427 0.959 RESID 36 (K): HA 3.834 3.834 4.040 -0.206 RESID 36 (K): C 179.578 179.578 179.089 0.489 RESID 36 (K): CA 56.597 56.597 57.860 -1.263 RESID 36 (K): CB 30.483 30.483 32.015 -1.532 RESID 36 (K): H 7.823 7.823 7.691 0.132 RESID 37 (L): N 119.480 119.480 119.961 -0.481 RESID 37 (L): HA 3.890 3.890 4.043 -0.153 RESID 37 (L): C 178.529 178.529 178.825 -0.296 RESID 37 (L): CA 58.647 58.647 58.363 0.284 RESID 37 (L): CB 41.148 41.148 41.333 -0.185 RESID 37 (L): H 8.725 8.725 8.474 0.251 RESID 38 (R): N 115.612 115.612 116.986 -1.374 RESID 38 (R): HA 3.997 3.997 3.982 0.015 RESID 38 (R): C 177.661 177.661 177.714 -0.053 RESID 38 (R): CA 58.512 58.512 59.220 -0.708 RESID 38 (R): CB 29.935 29.935 29.781 0.154 RESID 38 (R): H 7.446 7.446 7.913 -0.467 RESID 39 (S): N 111.883 111.883 112.910 -1.027 RESID 39 (S): HA 4.160 4.160 4.151 0.009 RESID 39 (S): C 175.401 175.401 175.558 -0.157 RESID 39 (S): CA 60.359 60.359 60.447 -0.088 RESID 39 (S): CB 63.228 63.228 63.027 0.201 RESID 39 (S): H 7.353 7.353 7.557 -0.204 RESID 40 (F): N 117.136 117.136 119.308 -2.172 RESID 40 (F): HA 4.614 4.614 4.406 0.208 RESID 40 (F): C 175.852 175.852 176.173 -0.321 RESID 40 (F): CA 59.710 59.710 60.173 -0.463 RESID 40 (F): CB 41.694 41.694 39.490 2.204 RESID 40 (F): H 7.792 7.792 7.397 0.395 RESID 41 (L): N 119.050 119.050 119.720 -0.670 RESID 41 (L): HA 4.877 4.877 4.486 0.391 RESID 41 (L): C 174.510 174.510 175.782 -1.272 RESID 41 (L): CA 52.092 52.092 52.833 -0.741 RESID 41 (L): CB 42.037 42.037 41.764 0.273 RESID 41 (L): H 8.114 8.114 8.187 -0.073 RESID 42 (P): HA 4.302 4.302 4.333 -0.031 RESID 42 (P): C 177.620 177.620 177.265 0.355 RESID 42 (P): CA 63.771 63.771 64.640 -0.869 RESID 42 (P): CB 31.681 31.681 32.059 -0.378 RESID 43 (T): N 109.752 109.752 108.146 1.606 RESID 43 (T): HA 4.256 4.256 4.314 -0.058 RESID 43 (T): C 174.467 174.467 173.997 0.470 RESID 43 (T): CA 61.657 61.657 61.038 0.619 RESID 43 (T): CB 69.450 69.450 69.534 -0.084 RESID 43 (T): H 7.671 7.671 7.758 -0.087 RESID 44 (M): N 121.568 121.568 119.354 2.214 RESID 44 (M): HA 4.363 4.363 4.274 0.089 RESID 44 (M): C 175.373 175.373 175.319 0.054 RESID 44 (M): CA 55.710 55.710 56.103 -0.393 RESID 44 (M): CB 32.989 32.989 31.544 1.444 RESID 44 (M): H 8.037 8.037 7.829 0.208 RESID 45 (D): N 121.980 121.980 123.262 -1.282 RESID 45 (D): HA 4.521 4.521 4.742 -0.221 RESID 45 (D): C 176.022 176.022 176.083 -0.061 RESID 45 (D): CA 54.371 54.371 52.643 1.728 RESID 45 (D): CB 41.147 41.147 39.507 1.640 RESID 45 (D): H 8.230 8.230 8.798 -0.568 RESID 46 (L): N 122.192 122.192 116.545 5.647 RESID 46 (L): HA 4.144 4.144 4.470 -0.326 RESID 46 (L): C 177.018 177.018 177.461 -0.443 RESID 46 (L): CA 55.913 55.913 55.874 0.039 RESID 46 (L): CB 42.176 42.176 41.896 0.280 RESID 46 (L): H 8.028 8.028 7.238 0.790 RESID 47 (D): N 120.573 120.573 119.121 1.452 RESID 47 (D): HA 4.525 4.525 4.526 -0.001 RESID 47 (D): C 176.370 176.370 176.338 0.032 RESID 47 (D): CA 54.207 54.207 54.327 -0.119 RESID 47 (D): CB 41.154 41.154 40.455 0.699 RESID 47 (D): H 8.238 8.238 8.460 -0.222 RESID 48 (C): N 118.464 118.464 121.950 -3.486 RESID 48 (C): HA 4.429 4.429 4.439 -0.010 RESID 48 (C): C 174.340 174.340 173.998 0.342 RESID 48 (C): CA 58.513 58.513 58.387 0.126 RESID 48 (C): CB 27.953 27.953 26.573 1.380 RESID 48 (C): H 8.068 8.068 7.473 0.595 RESID 49 (S): N 116.784 116.784 119.760 -2.976 RESID 49 (S): HA 4.302 4.302 4.325 -0.023 RESID 49 (S): C 173.897 173.897 174.388 -0.491 RESID 49 (S): CA 58.718 58.718 57.376 1.342 RESID 49 (S): CB 63.636 63.636 61.877 1.759 RESID 49 (S): H 8.185 8.185 8.210 -0.025 RESID 50 (Y): N 120.886 120.886 121.846 -0.960 RESID 50 (Y): HA 4.512 4.512 4.634 -0.122 RESID 50 (Y): C 174.818 174.818 176.059 -1.241 RESID 50 (Y): CA 57.486 57.486 57.915 -0.429 RESID 50 (Y): CB 38.796 38.796 38.593 0.203 RESID 50 (Y): H 7.776 7.776 6.980 0.796 RESID 51 (E): N 122.800 122.800 118.680 4.120 RESID 51 (E): HA 4.555 4.555 4.819 -0.264 RESID 51 (E): C 174.508 174.508 173.913 0.595 RESID 51 (E): CA 53.928 53.928 53.016 0.912 RESID 51 (E): CB 30.225 30.225 31.864 -1.639 RESID 51 (E): H 8.026 8.026 7.739 0.287 RESID 52 (P): HA 4.302 4.302 4.493 -0.191 RESID 52 (P): C 176.065 176.065 177.486 -1.421 RESID 52 (P): CA 63.684 63.684 62.598 1.086 RESID 52 (P): CB 31.563 31.563 32.118 -0.555 RESID 53 (S): N 110.611 110.611 115.400 -4.789 RESID 53 (S): HA 4.302 4.302 4.296 0.006 RESID 53 (S): C 173.858 173.858 173.896 -0.038 RESID 53 (S): CA 58.508 58.508 57.969 0.539 RESID 53 (S): CB 63.636 63.636 61.382 2.254 RESID 53 (S): H 7.934 7.934 8.613 -0.679 RESID 54 (N): N 121.155 121.155 122.920 -1.765 RESID 54 (N): HA 4.878 4.878 4.693 0.185 RESID 54 (N): C 174.167 174.167 175.477 -1.310 RESID 54 (N): CA 51.471 51.471 52.615 -1.144 RESID 54 (N): CB 39.004 39.004 38.137 0.867 RESID 54 (N): H 7.666 7.666 7.922 -0.256 RESID 55 (P): HA 4.029 4.029 4.152 -0.123 RESID 55 (P): C 177.787 177.787 178.866 -1.079 RESID 55 (P): CA 65.586 65.586 66.284 -0.698 RESID 55 (P): CB 32.363 32.363 31.962 0.401 RESID 56 (E): N 117.292 117.292 117.224 0.068 RESID 56 (E): HA 4.070 4.070 4.353 -0.283 RESID 56 (E): C 179.258 179.258 179.351 -0.093 RESID 56 (E): CA 59.472 59.472 59.410 0.062 RESID 56 (E): CB 29.124 29.124 29.243 -0.119 RESID 56 (E): H 8.153 8.153 8.930 -0.777 RESID 57 (V): N 120.730 120.730 121.256 -0.526 RESID 57 (V): HA 3.568 3.568 3.902 -0.334 RESID 57 (V): C 178.039 178.039 178.046 -0.007 RESID 57 (V): CA 65.965 65.965 66.528 -0.563 RESID 57 (V): CB 31.985 31.985 31.685 0.300 RESID 57 (V): H 7.556 7.556 7.404 0.152 RESID 58 (I): N 119.892 119.892 120.537 -0.645 RESID 58 (I): HA 3.710 3.710 3.984 -0.274 RESID 58 (I): C 178.096 178.096 178.539 -0.443 RESID 58 (I): CA 65.212 65.212 64.280 0.932 RESID 58 (I): CB 37.318 37.318 36.439 0.879 RESID 58 (I): H 7.784 7.784 8.620 -0.836 RESID 59 (H): N 117.644 117.644 119.722 -2.078 RESID 59 (H): HA 4.147 4.147 4.756 -0.609 RESID 59 (H): C 177.576 177.576 177.937 -0.361 RESID 59 (H): CA 60.495 60.495 60.903 -0.408 RESID 59 (H): CB 30.279 30.279 30.512 -0.233 RESID 59 (H): H 8.350 8.350 8.741 -0.391 RESID 60 (R): N 118.248 118.248 119.428 -1.180 RESID 60 (R): HA 4.046 4.046 3.952 0.094 RESID 60 (R): C 179.642 179.642 178.737 0.905 RESID 60 (R): CA 59.946 59.946 59.593 0.353 RESID 60 (R): CB 30.307 30.307 30.209 0.098 RESID 60 (R): H 7.776 7.776 8.089 -0.313 RESID 61 (Q): N 119.475 119.475 118.769 0.706 RESID 61 (Q): HA 4.066 4.066 4.113 -0.047 RESID 61 (Q): C 178.650 178.650 178.680 -0.030 RESID 61 (Q): CA 59.025 59.025 58.958 0.067 RESID 61 (Q): CB 28.152 28.152 28.860 -0.708 RESID 61 (Q): H 8.460 8.460 7.948 0.512 RESID 62 (L): N 117.882 117.882 119.619 -1.737 RESID 62 (L): HA 4.128 4.128 4.382 -0.254 RESID 62 (L): C 179.260 179.260 178.708 0.552 RESID 62 (L): CA 57.995 57.995 56.936 1.059 RESID 62 (L): CB 41.631 41.631 41.438 0.193 RESID 62 (L): H 8.742 8.742 8.818 -0.076 RESID 63 (N): N 117.409 117.409 118.644 -1.235 RESID 63 (N): HA 4.230 4.230 3.545 0.685 RESID 63 (N): C 178.050 178.050 177.168 0.882 RESID 63 (N): CA 56.665 56.665 56.428 0.237 RESID 63 (N): CB 38.678 38.678 38.374 0.304 RESID 63 (N): H 8.279 8.279 8.303 -0.024 RESID 64 (R): N 119.753 119.753 118.829 0.924 RESID 64 (R): HA 4.042 4.042 3.997 0.045 RESID 64 (R): C 178.914 178.914 178.826 0.088 RESID 64 (R): CA 58.860 58.860 58.514 0.346 RESID 64 (R): CB 29.769 29.769 29.756 0.013 RESID 64 (R): H 7.784 7.784 7.840 -0.056 RESID 65 (L): N 120.009 120.009 119.146 0.863 RESID 65 (L): HA 3.939 3.939 3.998 -0.059 RESID 65 (L): C 178.481 178.481 178.770 -0.289 RESID 65 (L): CA 58.307 58.307 57.281 1.026 RESID 65 (L): CB 42.457 42.457 41.659 0.798 RESID 65 (L): H 7.779 7.779 7.406 0.373 RESID 66 (F): N 118.503 118.503 120.290 -1.787 RESID 66 (F): HA 3.975 3.975 4.275 -0.300 RESID 66 (F): C 178.269 178.269 176.067 2.202 RESID 66 (F): CA 60.837 60.837 59.772 1.065 RESID 66 (F): CB 38.751 38.751 38.638 0.113 RESID 66 (F): H 8.287 8.287 7.512 0.775 RESID 67 (A): N 119.206 119.206 119.286 -0.080 RESID 67 (A): HA 3.899 3.899 3.899 -0.000 RESID 67 (A): C 178.876 178.876 179.169 -0.293 RESID 67 (A): CA 53.658 53.658 53.653 0.005 RESID 67 (A): CB 18.041 18.041 18.564 -0.522 RESID 67 (A): H 7.902 7.902 7.837 0.065 RESID 68 (Q): N 115.534 115.534 116.623 -1.089 RESID 68 (Q): HA 4.115 4.115 4.241 -0.126 RESID 68 (Q): C 177.274 177.274 176.785 0.489 RESID 68 (Q): CA 56.396 56.396 55.797 0.599 RESID 68 (Q): CB 28.841 28.841 29.677 -0.836 RESID 68 (Q): H 7.572 7.572 7.600 -0.028 RESID 69 (G): N 106.861 106.861 104.924 1.937 RESID 69 (G): C 173.690 173.690 173.494 0.196 RESID 69 (G): CA 43.887 43.887 44.904 -1.016 RESID 69 (G): H 7.486 7.486 7.431 0.055 RESID 70 (M): N 119.355 119.355 120.030 -0.675 RESID 70 (M): HA 4.117 4.117 4.557 -0.440 RESID 70 (M): C 177.743 177.743 177.441 0.302 RESID 70 (M): CA 57.396 57.396 57.789 -0.393 RESID 70 (M): CB 30.638 30.638 32.392 -1.754 RESID 70 (M): H 8.245 8.245 8.507 -0.262 RESID 71 (A): N 120.691 120.691 123.903 -3.212 RESID 71 (A): HA 4.063 4.063 4.208 -0.145 RESID 71 (A): C 181.027 181.027 179.786 1.241 RESID 71 (A): CA 55.642 55.642 54.876 0.766 RESID 71 (A): CB 17.565 17.565 17.615 -0.050 RESID 71 (A): H 8.624 8.624 8.382 0.242 RESID 72 (T): N 116.354 116.354 115.997 0.357 RESID 72 (T): HA 3.825 3.825 4.025 -0.200 RESID 72 (T): C 174.861 174.861 176.394 -1.533 RESID 72 (T): CA 66.992 66.992 66.786 0.206 RESID 72 (T): CB 68.355 68.355 68.637 -0.282 RESID 72 (T): H 7.525 7.525 7.835 -0.310 RESID 73 (W): N 122.292 122.292 122.500 -0.208 RESID 73 (W): HA 4.331 4.331 4.282 0.049 RESID 73 (W): C 176.757 176.757 177.573 -0.816 RESID 73 (W): CA 60.559 60.559 61.034 -0.475 RESID 73 (W): CB 30.356 30.356 29.997 0.359 RESID 73 (W): H 8.090 8.090 8.385 -0.295 RESID 74 (K): N 115.768 115.768 118.366 -2.598 RESID 74 (K): HA 3.739 3.739 3.911 -0.172 RESID 74 (K): C 178.957 178.957 179.440 -0.483 RESID 74 (K): CA 60.433 60.433 60.240 0.193 RESID 74 (K): CB 32.322 32.322 32.197 0.125 RESID 74 (K): H 9.001 9.001 8.164 0.837 RESID 75 (S): N 115.378 115.378 115.554 -0.176 RESID 75 (S): HA 4.211 4.211 4.323 -0.112 RESID 75 (S): C 175.465 175.465 176.295 -0.830 RESID 75 (S): CA 61.999 61.999 61.358 0.641 RESID 75 (S): CB 63.160 63.160 62.988 0.172 RESID 75 (S): H 7.604 7.604 8.090 -0.486 RESID 76 (F): N 121.707 121.707 123.730 -2.023 RESID 76 (F): HA 4.016 4.016 4.147 -0.131 RESID 76 (F): C 175.983 175.983 176.958 -0.975 RESID 76 (F): CA 61.482 61.482 61.402 0.080 RESID 76 (F): CB 38.279 38.279 38.814 -0.535 RESID 76 (F): H 8.200 8.200 8.369 -0.169 RESID 77 (I): N 117.448 117.448 118.313 -0.865 RESID 77 (I): HA 3.331 3.331 3.393 -0.062 RESID 77 (I): C 177.919 177.919 178.131 -0.212 RESID 77 (I): CA 60.494 60.494 63.527 -3.033 RESID 77 (I): CB 34.722 34.722 36.046 -1.324 RESID 77 (I): H 8.193 8.193 8.491 -0.298 RESID 78 (N): N 119.831 119.831 119.889 -0.058 RESID 78 (N): HA 4.218 4.218 4.676 -0.458 RESID 78 (N): C 177.228 177.228 177.481 -0.253 RESID 78 (N): CA 57.791 57.791 56.514 1.277 RESID 78 (N): CB 39.304 39.304 38.562 0.742 RESID 78 (N): H 8.224 8.224 7.877 0.347 RESID 79 (D): N 119.402 119.402 120.905 -1.503 RESID 79 (D): HA 4.489 4.489 4.584 -0.095 RESID 79 (D): C 177.600 177.600 178.747 -1.147 RESID 79 (D): CA 57.575 57.575 57.264 0.311 RESID 79 (D): CB 39.917 39.917 40.716 -0.799 RESID 79 (D): H 8.028 8.028 7.750 0.278 RESID 80 (L): N 122.293 122.293 121.866 0.427 RESID 80 (L): HA 3.488 3.488 3.871 -0.383 RESID 80 (L): C 178.561 178.561 178.471 0.090 RESID 80 (L): CA 59.332 59.332 58.528 0.804 RESID 80 (L): CB 42.380 42.380 41.313 1.067 RESID 80 (L): H 8.491 8.491 8.466 0.025 RESID 81 (C): N 114.479 114.479 116.475 -1.996 RESID 81 (C): HA 3.931 3.931 4.054 -0.123 RESID 81 (C): C 176.754 176.754 176.919 -0.165 RESID 81 (C): CA 63.543 63.543 64.464 -0.921 RESID 81 (C): CB 26.657 26.657 27.061 -0.404 RESID 81 (C): H 8.169 8.169 8.241 -0.072 RESID 82 (F): N 115.964 115.964 121.154 -5.190 RESID 82 (F): HA 4.322 4.322 4.196 0.126 RESID 82 (F): C 178.485 178.485 176.772 1.713 RESID 82 (F): CA 60.876 60.876 61.282 -0.407 RESID 82 (F): CB 39.831 39.831 39.388 0.443 RESID 82 (F): H 7.863 7.863 7.802 0.061 RESID 83 (E): N 116.314 116.314 117.465 -1.151 RESID 83 (E): HA 4.045 4.045 4.033 0.012 RESID 83 (E): C 177.877 177.877 177.454 0.423 RESID 83 (E): CA 58.745 58.745 58.115 0.630 RESID 83 (E): CB 30.278 30.278 30.349 -0.071 RESID 83 (E): H 9.049 9.049 8.657 0.392 RESID 84 (L): N 116.042 116.042 118.093 -2.051 RESID 84 (L): HA 4.237 4.237 4.143 0.094 RESID 84 (L): C 175.868 175.868 177.293 -1.425 RESID 84 (L): CA 53.657 53.657 55.779 -2.122 RESID 84 (L): CB 40.104 40.104 43.254 -3.150 RESID 84 (L): H 7.713 7.713 7.468 0.245 RESID 85 (D): N 116.940 116.940 117.442 -0.502 RESID 85 (D): HA 4.250 4.250 4.769 -0.519 RESID 85 (D): C 174.424 174.424 174.417 0.007 RESID 85 (D): CA 54.685 54.685 53.135 1.550 RESID 85 (D): CB 38.821 38.821 44.405 -5.584 RESID 85 (D): H 7.164 7.164 7.807 -0.643 RESID 87 (P): HA 4.406 4.406 4.570 -0.164 RESID 87 (P): C 177.572 177.572 176.547 1.025 RESID 87 (P): CA 63.159 63.159 63.146 0.013 RESID 87 (P): CB 32.260 32.260 30.563 1.697 RESID 88 (L): N 122.410 122.410 121.927 0.483 RESID 88 (L): HA 3.931 3.931 4.349 -0.418 RESID 88 (L): C 179.214 179.214 177.233 1.981 RESID 88 (L): CA 57.281 57.281 54.988 2.293 RESID 88 (L): CB 41.080 41.080 41.287 -0.207 RESID 88 (L): H 8.271 8.271 8.047 0.224 RESID 91 (E): N 121.224 121.224 123.633 -2.409 RESID 91 (E): HA 3.537 3.537 3.994 -0.457 RESID 91 (E): C 176.926 176.926 177.497 -0.571 RESID 91 (E): CA 61.079 61.079 59.673 1.406 RESID 91 (E): CB 29.485 29.485 30.020 -0.535 RESID 91 (E): H 7.775 7.775 8.173 -0.398 RESID 92 (I): N 115.836 115.836 119.097 -3.261 RESID 92 (I): HA 3.910 3.910 4.010 -0.100 RESID 92 (I): C 177.704 177.704 175.919 1.785 RESID 92 (I): CA 66.030 66.030 65.093 0.937 RESID 92 (I): CB 34.451 34.451 34.753 -0.302 RESID 92 (I): H 8.259 8.259 8.523 -0.264 RESID 93 (P): HA 4.117 4.117 4.181 -0.064 RESID 93 (P): C 178.653 178.653 177.815 0.838 RESID 93 (P): CA 66.003 66.003 66.270 -0.267 RESID 93 (P): CB 31.136 31.136 31.125 0.011 RESID 94 (L): N 114.952 114.952 114.855 0.097 RESID 94 (L): HA 4.126 4.126 4.349 -0.223 RESID 94 (L): C 180.119 180.119 179.457 0.662 RESID 94 (L): CA 57.785 57.785 56.964 0.821 RESID 94 (L): CB 42.760 42.760 41.570 1.190 RESID 94 (L): H 7.657 7.657 7.483 0.174 RESID 95 (V): N 119.986 119.986 118.239 1.747 RESID 95 (V): HA 4.008 4.008 4.300 -0.292 RESID 95 (V): C 177.559 177.559 178.184 -0.625 RESID 95 (V): CA 66.666 66.666 66.361 0.305 RESID 95 (V): CB 31.714 31.714 31.447 0.267 RESID 95 (V): H 8.873 8.873 8.177 0.696 RESID 96 (S): N 111.863 111.863 113.904 -2.041 RESID 96 (S): HA 4.598 4.598 4.469 0.129 RESID 96 (S): C 175.113 175.113 176.075 -0.962 RESID 96 (S): CA 59.163 59.163 58.357 0.806 RESID 96 (S): CB 63.552 63.552 62.237 1.315 RESID 96 (S): H 7.823 7.823 8.523 -0.700 RESID 97 (I): N 120.300 120.300 123.105 -2.805 RESID 97 (I): HA 3.819 3.819 4.162 -0.343 RESID 97 (I): C 174.601 174.601 176.343 -1.742 RESID 97 (I): CA 63.804 63.804 63.846 -0.042 RESID 97 (I): CB 39.059 39.059 37.898 1.161 RESID 97 (I): H 7.014 7.014 7.382 -0.368 RESID 98 (W): N 120.222 120.222 118.487 1.735 RESID 98 (W): HA 4.062 4.062 4.217 -0.155 RESID 98 (W): C 176.502 176.502 175.832 0.670 RESID 98 (W): CA 57.790 57.790 56.907 0.883 RESID 98 (W): CB 28.963 28.963 29.703 -0.740 RESID 98 (W): H 7.651 7.651 7.361 0.290 RESID 99 (G): N 109.003 109.003 107.568 1.435 RESID 99 (G): C 170.846 170.846 172.255 -1.409 RESID 99 (G): CA 44.637 44.637 44.279 0.358 RESID 99 (G): H 7.240 7.240 7.431 -0.191 RESID 100 (P): HA 4.299 4.299 4.759 -0.460 RESID 100 (P): C 176.200 176.200 175.626 0.574 RESID 100 (P): CA 63.004 63.004 63.220 -0.216 RESID 100 (P): CB 31.808 31.808 31.941 -0.133 N HA C CA CB H RESID 3 (L): -2.130 -0.328 -0.188 0.786 -0.709 0.369 RESID 4 (G): -2.178 ----- -0.694 -0.316 ----- -0.338 RESID 5 (S): 1.444 -0.318 0.617 1.158 -1.318 0.551 RESID 6 (M): 0.505 -0.265 -0.262 -0.226 -0.583 -0.321 RESID 7 (D): 0.698 -0.264 -0.681 -1.228 1.775 -0.643 RESID 8 (A): 1.872 -0.203 -0.232 -0.365 0.096 0.548 RESID 9 (E): -0.474 0.057 -0.797 -1.114 1.287 0.308 RESID 10 (S): 0.152 -0.084 -0.001 -1.105 0.222 0.307 RESID 11 (I): 1.099 -0.152 -0.762 0.208 -0.019 0.281 RESID 12 (R): 2.633 -0.154 -0.704 0.703 -0.563 0.387 RESID 13 (L): 4.783 0.331 1.023 -2.916 2.251 -0.048 RESID 16 (E): -1.837 0.101 1.006 0.064 -0.480 -0.350 RESID 17 (N): 0.936 0.055 0.388 -0.363 0.306 -0.087 RESID 18 (L): 4.087 0.075 -0.032 0.434 0.234 0.018 RESID 19 (W): -2.192 -0.058 0.101 0.596 -0.289 0.515 RESID 20 (A): -2.954 0.220 1.395 0.078 0.366 0.242 RESID 21 (W): -1.374 -0.321 -0.320 0.660 -0.919 0.236 RESID 22 (L): 1.959 -0.240 -0.351 -0.460 0.154 0.225 RESID 23 (V): -0.639 0.184 0.466 0.271 0.153 0.142 RESID 24 (R): 3.461 -0.104 1.151 1.074 0.040 0.330 RESID 25 (L): 1.377 -0.288 1.241 0.993 -0.408 0.437 RESID 26 (L): -0.795 -0.340 -0.217 -0.352 0.440 -0.394 RESID 27 (S): 1.394 -0.196 0.122 1.400 -0.045 0.322 RESID 28 (K): 0.345 0.042 -0.051 0.122 -0.171 -0.692 RESID 29 (N): 1.681 0.092 -1.865 1.589 4.023 -0.327 RESID 30 (P): ----- -0.019 1.396 0.864 -0.602 ----- RESID 31 (E): 0.598 -0.089 0.283 0.242 -0.319 -0.268 RESID 32 (W): -1.003 -0.357 -0.109 0.787 -0.307 -0.304 RESID 33 (L): -2.097 0.098 -1.068 -0.190 0.344 -0.858 RESID 34 (S): -2.299 -0.111 -0.230 -0.090 0.062 0.294 RESID 35 (A): -2.650 0.103 1.438 -0.134 -0.438 -0.546 RESID 36 (K): 0.959 -0.206 0.489 -1.263 -1.532 0.132 RESID 37 (L): -0.481 -0.153 -0.296 0.284 -0.185 0.251 RESID 38 (R): -1.374 0.015 -0.053 -0.708 0.154 -0.467 RESID 39 (S): -1.027 0.009 -0.157 -0.088 0.201 -0.204 RESID 40 (F): -2.172 0.208 -0.321 -0.463 2.204 0.395 RESID 41 (L): -0.670 0.391 -1.272 -0.741 0.273 -0.073 RESID 42 (P): ----- -0.031 0.355 -0.869 -0.378 ----- RESID 43 (T): 1.606 -0.058 0.470 0.619 -0.084 -0.087 RESID 44 (M): 2.214 0.089 0.054 -0.393 1.444 0.208 RESID 45 (D): -1.282 -0.221 -0.061 1.728 1.640 -0.568 RESID 46 (L): 5.647 -0.326 -0.443 0.039 0.280 0.790 RESID 47 (D): 1.452 -0.001 0.032 -0.119 0.699 -0.222 RESID 48 (C): -3.486 -0.010 0.342 0.126 1.380 0.595 RESID 49 (S): -2.976 -0.023 -0.491 1.342 1.759 -0.025 RESID 50 (Y): -0.960 -0.122 -1.241 -0.429 0.203 0.796 RESID 51 (E): 4.120 -0.264 0.595 0.912 -1.639 0.287 RESID 52 (P): ----- -0.191 -1.421 1.086 -0.555 ----- RESID 53 (S): -4.789 0.006 -0.038 0.539 2.254 -0.679 RESID 54 (N): -1.765 0.185 -1.310 -1.144 0.867 -0.256 RESID 55 (P): ----- -0.123 -1.079 -0.698 0.401 ----- RESID 56 (E): 0.068 -0.283 -0.093 0.062 -0.119 -0.777 RESID 57 (V): -0.526 -0.334 -0.007 -0.563 0.300 0.152 RESID 58 (I): -0.645 -0.274 -0.443 0.932 0.879 -0.836 RESID 59 (H): -2.078 -0.609 -0.361 -0.408 -0.233 -0.391 RESID 60 (R): -1.180 0.094 0.905 0.353 0.098 -0.313 RESID 61 (Q): 0.706 -0.047 -0.030 0.067 -0.708 0.512 RESID 62 (L): -1.737 -0.254 0.552 1.059 0.193 -0.076 RESID 63 (N): -1.235 0.685 0.882 0.237 0.304 -0.024 RESID 64 (R): 0.924 0.045 0.088 0.346 0.013 -0.056 RESID 65 (L): 0.863 -0.059 -0.289 1.026 0.798 0.373 RESID 66 (F): -1.787 -0.300 2.202 1.065 0.113 0.775 RESID 67 (A): -0.080 -0.000 -0.293 0.005 -0.522 0.065 RESID 68 (Q): -1.089 -0.126 0.489 0.599 -0.836 -0.028 RESID 69 (G): 1.937 ----- 0.196 -1.016 ----- 0.055 RESID 70 (M): -0.675 -0.440 0.302 -0.393 -1.754 -0.262 RESID 71 (A): -3.212 -0.145 1.241 0.766 -0.050 0.242 RESID 72 (T): 0.357 -0.200 -1.533 0.206 -0.282 -0.310 RESID 73 (W): -0.208 0.049 -0.816 -0.475 0.359 -0.295 RESID 74 (K): -2.598 -0.172 -0.483 0.193 0.125 0.837 RESID 75 (S): -0.176 -0.112 -0.830 0.641 0.172 -0.486 RESID 76 (F): -2.023 -0.131 -0.975 0.080 -0.535 -0.169 RESID 77 (I): -0.865 -0.062 -0.212 -3.033 -1.324 -0.298 RESID 78 (N): -0.058 -0.458 -0.253 1.277 0.742 0.347 RESID 79 (D): -1.503 -0.095 -1.147 0.311 -0.799 0.278 RESID 80 (L): 0.427 -0.383 0.090 0.804 1.067 0.025 RESID 81 (C): -1.996 -0.123 -0.165 -0.921 -0.404 -0.072 RESID 82 (F): -5.190 0.126 1.713 -0.407 0.443 0.061 RESID 83 (E): -1.151 0.012 0.423 0.630 -0.071 0.392 RESID 84 (L): -2.051 0.094 -1.425 -2.122 -3.150 0.245 RESID 85 (D): -0.502 -0.519 0.007 1.550 -5.584 -0.643 RESID 87 (P): ----- -0.164 1.025 0.013 1.697 ----- RESID 88 (L): 0.483 -0.418 1.981 2.293 -0.207 0.224 RESID 91 (E): -2.409 -0.457 -0.571 1.406 -0.535 -0.398 RESID 92 (I): -3.261 -0.100 1.785 0.937 -0.302 -0.264 RESID 93 (P): ----- -0.064 0.838 -0.267 0.011 ----- RESID 94 (L): 0.097 -0.223 0.662 0.821 1.190 0.174 RESID 95 (V): 1.747 -0.292 -0.625 0.305 0.267 0.696 RESID 96 (S): -2.041 0.129 -0.962 0.806 1.315 -0.700 RESID 97 (I): -2.805 -0.343 -1.742 -0.042 1.161 -0.368 RESID 98 (W): 1.735 -0.155 0.670 0.883 -0.740 0.290 RESID 99 (G): 1.435 ----- -1.409 0.358 ----- -0.191 RESID 100 (P): ----- -0.460 0.574 -0.216 -0.133 ----- DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 86 Average Difference: 0.359 +/- 2.032 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 97 Average Difference: 0.101 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 94 Average Difference: 0.011 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 94 Average Difference: -0.141 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 91 Average Difference: -0.087 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 86 Average Difference: -0.000 +/- 0.410 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.450 -0.040 RESID 2 (P): C 176.929 176.929 177.159 -0.230 RESID 2 (P): CA 63.141 63.141 63.246 -0.105 RESID 2 (P): CB 32.234 32.234 32.284 -0.050 RESID 3 (L): N 121.746 121.746 121.225 0.521 RESID 3 (L): HA 4.277 4.277 4.283 -0.006 RESID 3 (L): C 177.789 177.789 177.435 0.354 RESID 3 (L): CA 55.367 55.367 54.899 0.468 RESID 3 (L): CB 42.157 42.157 41.934 0.223 RESID 3 (L): H 8.420 8.420 7.828 0.592 RESID 4 (G): N 109.400 109.400 112.905 -3.505 RESID 4 (G): C 174.208 174.208 174.188 0.020 RESID 4 (G): CA 45.255 45.255 44.940 0.315 RESID 4 (G): H 8.326 8.326 8.083 0.243 RESID 5 (S): N 115.339 115.339 117.853 -2.514 RESID 5 (S): HA 4.363 4.363 4.363 0.000 RESID 5 (S): C 174.549 174.549 175.328 -0.779 RESID 5 (S): CA 58.443 58.443 59.076 -0.633 RESID 5 (S): CB 63.773 63.773 63.566 0.207 RESID 5 (S): H 8.098 8.098 7.983 0.115 RESID 6 (M): N 121.404 121.404 122.926 -1.522 RESID 6 (M): HA 4.427 4.427 4.630 -0.203 RESID 6 (M): C 175.724 175.724 175.575 0.149 RESID 6 (M): CA 55.612 55.612 55.820 -0.208 RESID 6 (M): CB 32.874 32.874 32.267 0.607 RESID 6 (M): H 8.326 8.326 8.828 -0.502 RESID 7 (D): N 120.769 120.769 121.497 -0.728 RESID 7 (D): HA 4.517 4.517 4.950 -0.433 RESID 7 (D): C 176.111 176.111 175.883 0.228 RESID 7 (D): CA 54.136 54.136 54.279 -0.142 RESID 7 (D): CB 41.285 41.285 39.673 1.612 RESID 7 (D): H 8.114 8.114 8.511 -0.397 RESID 8 (A): N 123.543 123.543 121.240 2.303 RESID 8 (A): HA 4.059 4.059 4.231 -0.172 RESID 8 (A): C 178.788 178.788 178.687 0.101 RESID 8 (A): CA 53.931 53.931 54.455 -0.524 RESID 8 (A): CB 18.927 18.927 19.079 -0.152 RESID 8 (A): H 8.248 8.248 7.588 0.660 RESID 9 (E): N 118.034 118.034 118.925 -0.891 RESID 9 (E): HA 4.126 4.126 4.001 0.125 RESID 9 (E): C 177.485 177.485 178.979 -1.494 RESID 9 (E): CA 57.840 57.840 59.290 -1.450 RESID 9 (E): CB 29.602 29.602 28.057 1.545 RESID 9 (E): H 8.255 8.255 8.509 -0.254 RESID 10 (S): N 115.260 115.260 114.707 0.553 RESID 10 (S): HA 4.232 4.232 4.203 0.029 RESID 10 (S): C 175.552 175.552 175.702 -0.150 RESID 10 (S): CA 60.015 60.015 60.819 -0.804 RESID 10 (S): CB 63.225 63.225 62.976 0.249 RESID 10 (S): H 7.992 7.992 8.250 -0.258 RESID 11 (I): N 121.199 121.199 120.134 1.065 RESID 11 (I): HA 3.890 3.890 4.023 -0.133 RESID 11 (I): C 176.411 176.411 177.744 -1.333 RESID 11 (I): CA 62.750 62.750 63.350 -0.600 RESID 11 (I): CB 38.273 38.273 38.313 -0.040 RESID 11 (I): H 7.729 7.729 7.527 0.202 RESID 12 (R): N 121.248 121.248 118.873 2.375 RESID 12 (R): HA 4.113 4.113 4.275 -0.162 RESID 12 (R): C 176.970 176.970 176.621 0.349 RESID 12 (R): CA 57.077 57.077 56.909 0.168 RESID 12 (R): CB 30.496 30.496 30.995 -0.499 RESID 12 (R): H 7.853 7.853 8.029 -0.176 RESID 13 (L): N 120.701 120.701 116.394 4.307 RESID 13 (L): HA 4.218 4.218 3.941 0.277 RESID 13 (L): C 177.620 177.620 175.454 2.166 RESID 13 (L): CA 55.297 55.297 56.132 -0.835 RESID 13 (L): CB 42.174 42.174 40.439 1.735 RESID 13 (L): H 8.020 8.020 8.373 -0.353 RESID 16 (E): N 120.417 120.417 125.317 -4.900 RESID 16 (E): HA 4.125 4.125 4.135 -0.010 RESID 16 (E): C 178.929 178.929 177.890 1.039 RESID 16 (E): CA 59.605 59.605 59.388 0.217 RESID 16 (E): CB 29.391 29.391 29.901 -0.510 RESID 16 (E): H 8.465 8.465 9.009 -0.544 RESID 17 (N): N 118.855 118.855 118.494 0.361 RESID 17 (N): HA 4.619 4.619 4.529 0.090 RESID 17 (N): C 177.835 177.835 177.848 -0.013 RESID 17 (N): CA 55.538 55.538 56.096 -0.558 RESID 17 (N): CB 38.211 38.211 38.572 -0.361 RESID 17 (N): H 8.428 8.428 9.002 -0.574 RESID 18 (L): N 123.972 123.972 121.799 2.173 RESID 18 (L): HA 4.220 4.220 4.280 -0.060 RESID 18 (L): C 178.248 178.248 178.049 0.199 RESID 18 (L): CA 57.885 57.885 57.704 0.181 RESID 18 (L): CB 41.697 41.697 42.033 -0.336 RESID 18 (L): H 8.208 8.208 7.565 0.643 RESID 19 (W): N 119.362 119.362 121.454 -2.092 RESID 19 (W): HA 4.166 4.166 4.186 -0.020 RESID 19 (W): C 177.617 177.617 177.673 -0.056 RESID 19 (W): CA 60.896 60.896 60.710 0.186 RESID 19 (W): CB 29.427 29.427 29.798 -0.371 RESID 19 (W): H 8.316 8.316 8.151 0.165 RESID 20 (A): N 118.581 118.581 121.366 -2.785 RESID 20 (A): HA 4.050 4.050 3.850 0.200 RESID 20 (A): C 180.422 180.422 179.179 1.243 RESID 20 (A): CA 55.164 55.164 55.130 0.034 RESID 20 (A): CB 18.040 18.040 17.930 0.110 RESID 20 (A): H 7.957 7.957 8.714 -0.757 RESID 21 (W): N 119.753 119.753 121.058 -1.305 RESID 21 (W): HA 3.893 3.893 4.277 -0.384 RESID 21 (W): C 177.494 177.494 177.732 -0.238 RESID 21 (W): CA 62.098 62.098 60.004 2.094 RESID 21 (W): CB 28.643 28.643 29.968 -1.325 RESID 21 (W): H 8.043 8.043 8.103 -0.060 RESID 22 (L): N 122.136 122.136 120.604 1.532 RESID 22 (L): HA 3.439 3.439 3.624 -0.185 RESID 22 (L): C 178.075 178.075 178.839 -0.764 RESID 22 (L): CA 57.755 57.755 58.066 -0.311 RESID 22 (L): CB 41.970 41.970 41.141 0.829 RESID 22 (L): H 8.553 8.553 8.402 0.151 RESID 23 (V): N 118.034 118.034 118.763 -0.729 RESID 23 (V): HA 3.313 3.313 3.344 -0.031 RESID 23 (V): C 178.401 178.401 177.758 0.643 RESID 23 (V): CA 67.124 67.124 67.157 -0.033 RESID 23 (V): CB 31.300 31.300 31.105 0.195 RESID 23 (V): H 8.341 8.341 8.144 0.197 RESID 24 (R): N 120.377 120.377 119.108 1.269 RESID 24 (R): HA 3.814 3.814 3.907 -0.093 RESID 24 (R): C 179.205 179.205 178.439 0.766 RESID 24 (R): CA 60.104 60.104 59.336 0.768 RESID 24 (R): CB 30.036 30.036 30.273 -0.238 RESID 24 (R): H 7.856 7.856 7.857 -0.001 RESID 25 (L): N 121.668 121.668 120.244 1.424 RESID 25 (L): HA 3.663 3.663 3.868 -0.205 RESID 25 (L): C 179.943 179.943 179.126 0.817 RESID 25 (L): CA 58.048 58.048 57.365 0.683 RESID 25 (L): CB 41.028 41.028 40.997 0.031 RESID 25 (L): H 7.838 7.838 7.929 -0.091 RESID 26 (L): N 118.308 118.308 118.027 0.281 RESID 26 (L): HA 3.911 3.911 4.052 -0.141 RESID 26 (L): C 179.471 179.471 179.387 0.084 RESID 26 (L): CA 57.473 57.473 57.472 0.001 RESID 26 (L): CB 41.029 41.029 40.815 0.214 RESID 26 (L): H 8.247 8.247 8.120 0.127 RESID 27 (S): N 115.768 115.768 113.545 2.223 RESID 27 (S): HA 4.020 4.020 4.235 -0.215 RESID 27 (S): C 174.990 174.990 175.104 -0.114 RESID 27 (S): CA 61.755 61.755 60.202 1.553 RESID 27 (S): CB 62.755 62.755 62.978 -0.223 RESID 27 (S): H 8.436 8.436 7.871 0.565 RESID 28 (K): N 117.644 117.644 117.668 -0.024 RESID 28 (K): HA 4.314 4.314 4.361 -0.047 RESID 28 (K): C 175.979 175.979 176.274 -0.295 RESID 28 (K): CA 56.187 56.187 56.122 0.065 RESID 28 (K): CB 32.791 32.791 32.816 -0.025 RESID 28 (K): H 7.014 7.014 7.388 -0.374 RESID 29 (N): N 118.347 118.347 117.638 0.709 RESID 29 (N): HA 5.282 5.282 5.298 -0.017 RESID 29 (N): C 171.835 171.835 173.610 -1.775 RESID 29 (N): CA 52.325 52.325 51.179 1.145 RESID 29 (N): CB 41.626 41.626 39.019 2.607 RESID 29 (N): H 7.611 7.611 7.809 -0.198 RESID 30 (P): HA 4.451 4.451 4.426 0.025 RESID 30 (P): C 179.560 179.560 178.274 1.286 RESID 30 (P): CA 65.869 65.869 65.070 0.799 RESID 30 (P): CB 31.402 31.402 32.113 -0.711 RESID 31 (E): N 119.636 119.636 118.710 0.926 RESID 31 (E): HA 4.126 4.126 4.129 -0.003 RESID 31 (E): C 179.253 179.253 178.792 0.461 RESID 31 (E): CA 59.672 59.672 59.665 0.007 RESID 31 (E): CB 28.365 28.365 28.942 -0.577 RESID 31 (E): H 8.593 8.593 8.764 -0.171 RESID 32 (W): N 122.293 122.293 121.841 0.452 RESID 32 (W): HA 4.033 4.033 4.423 -0.390 RESID 32 (W): C 178.055 178.055 177.893 0.162 RESID 32 (W): CA 61.856 61.856 60.659 1.197 RESID 32 (W): CB 29.116 29.116 29.596 -0.480 RESID 32 (W): H 7.933 7.933 7.354 0.579 RESID 33 (L): N 117.409 117.409 120.716 -3.307 RESID 33 (L): HA 3.890 3.890 3.718 0.172 RESID 33 (L): C 177.934 177.934 178.563 -0.629 RESID 33 (L): CA 58.178 58.178 58.155 0.023 RESID 33 (L): CB 41.558 41.558 41.709 -0.152 RESID 33 (L): H 8.012 8.012 8.680 -0.668 RESID 34 (S): N 113.257 113.257 114.953 -1.696 RESID 34 (S): HA 3.975 3.975 4.013 -0.038 RESID 34 (S): C 176.363 176.363 176.464 -0.101 RESID 34 (S): CA 62.194 62.194 62.545 -0.351 RESID 34 (S): CB 62.739 62.739 62.295 0.444 RESID 34 (S): H 8.335 8.335 8.512 -0.177 RESID 35 (A): N 121.511 121.511 124.285 -2.774 RESID 35 (A): HA 3.957 3.957 3.898 0.059 RESID 35 (A): C 180.728 180.728 178.993 1.735 RESID 35 (A): CA 54.889 54.889 54.983 -0.094 RESID 35 (A): CB 17.775 17.775 18.087 -0.312 RESID 35 (A): H 7.391 7.391 7.393 -0.002 RESID 36 (K): N 118.386 118.386 118.302 0.084 RESID 36 (K): HA 3.834 3.834 4.053 -0.219 RESID 36 (K): C 179.578 179.578 179.171 0.407 RESID 36 (K): CA 56.597 56.597 57.998 -1.401 RESID 36 (K): CB 30.483 30.483 32.014 -1.531 RESID 36 (K): H 7.823 7.823 7.247 0.576 RESID 37 (L): N 119.480 119.480 119.971 -0.491 RESID 37 (L): HA 3.890 3.890 3.958 -0.068 RESID 37 (L): C 178.529 178.529 178.607 -0.078 RESID 37 (L): CA 58.647 58.647 58.709 -0.062 RESID 37 (L): CB 41.148 41.148 41.380 -0.232 RESID 37 (L): H 8.725 8.725 8.718 0.007 RESID 38 (R): N 115.612 115.612 117.229 -1.617 RESID 38 (R): HA 3.997 3.997 4.042 -0.045 RESID 38 (R): C 177.661 177.661 177.523 0.138 RESID 38 (R): CA 58.512 58.512 58.689 -0.177 RESID 38 (R): CB 29.935 29.935 29.732 0.203 RESID 38 (R): H 7.446 7.446 8.231 -0.785 RESID 39 (S): N 111.883 111.883 114.003 -2.120 RESID 39 (S): HA 4.160 4.160 4.210 -0.050 RESID 39 (S): C 175.401 175.401 175.051 0.350 RESID 39 (S): CA 60.359 60.359 60.718 -0.359 RESID 39 (S): CB 63.228 63.228 63.177 0.051 RESID 39 (S): H 7.353 7.353 7.431 -0.078 RESID 40 (F): N 117.136 117.136 118.483 -1.347 RESID 40 (F): HA 4.614 4.614 4.554 0.060 RESID 40 (F): C 175.852 175.852 175.851 0.001 RESID 40 (F): CA 59.710 59.710 59.430 0.280 RESID 40 (F): CB 41.694 41.694 40.339 1.355 RESID 40 (F): H 7.792 7.792 7.359 0.433 RESID 41 (L): N 119.050 119.050 120.466 -1.416 RESID 41 (L): HA 4.877 4.877 4.508 0.369 RESID 41 (L): C 174.510 174.510 176.222 -1.712 RESID 41 (L): CA 52.092 52.092 52.979 -0.887 RESID 41 (L): CB 42.037 42.037 41.504 0.533 RESID 41 (L): H 8.114 8.114 8.306 -0.192 RESID 42 (P): HA 4.302 4.302 4.355 -0.053 RESID 42 (P): C 177.620 177.620 177.480 0.140 RESID 42 (P): CA 63.771 63.771 64.869 -1.098 RESID 42 (P): CB 31.681 31.681 32.040 -0.359 RESID 43 (T): N 109.752 109.752 108.123 1.629 RESID 43 (T): HA 4.256 4.256 4.357 -0.101 RESID 43 (T): C 174.467 174.467 173.716 0.751 RESID 43 (T): CA 61.657 61.657 60.981 0.676 RESID 43 (T): CB 69.450 69.450 69.451 -0.001 RESID 43 (T): H 7.671 7.671 7.776 -0.105 RESID 44 (M): N 121.568 121.568 117.921 3.647 RESID 44 (M): HA 4.363 4.363 4.180 0.183 RESID 44 (M): C 175.373 175.373 175.014 0.359 RESID 44 (M): CA 55.710 55.710 56.322 -0.612 RESID 44 (M): CB 32.989 32.989 31.836 1.153 RESID 44 (M): H 8.037 8.037 7.481 0.556 RESID 45 (D): N 121.980 121.980 124.512 -2.532 RESID 45 (D): HA 4.521 4.521 4.787 -0.266 RESID 45 (D): C 176.022 176.022 176.418 -0.396 RESID 45 (D): CA 54.371 54.371 53.276 1.095 RESID 45 (D): CB 41.147 41.147 40.123 1.024 RESID 45 (D): H 8.230 8.230 8.678 -0.448 RESID 46 (L): N 122.192 122.192 118.230 3.962 RESID 46 (L): HA 4.144 4.144 4.605 -0.461 RESID 46 (L): C 177.018 177.018 177.613 -0.595 RESID 46 (L): CA 55.913 55.913 55.771 0.142 RESID 46 (L): CB 42.176 42.176 41.797 0.379 RESID 46 (L): H 8.028 8.028 7.485 0.543 RESID 47 (D): N 120.573 120.573 120.937 -0.364 RESID 47 (D): HA 4.525 4.525 4.488 0.037 RESID 47 (D): C 176.370 176.370 176.435 -0.065 RESID 47 (D): CA 54.207 54.207 55.176 -0.969 RESID 47 (D): CB 41.154 41.154 40.916 0.238 RESID 47 (D): H 8.238 8.238 8.634 -0.396 RESID 48 (C): N 118.464 118.464 120.635 -2.171 RESID 48 (C): HA 4.429 4.429 4.404 0.025 RESID 48 (C): C 174.340 174.340 174.095 0.245 RESID 48 (C): CA 58.513 58.513 60.229 -1.716 RESID 48 (C): CB 27.953 27.953 27.393 0.560 RESID 48 (C): H 8.068 8.068 7.674 0.394 RESID 49 (S): N 116.784 116.784 119.573 -2.789 RESID 49 (S): HA 4.302 4.302 4.246 0.056 RESID 49 (S): C 173.897 173.897 174.063 -0.166 RESID 49 (S): CA 58.718 58.718 56.786 1.932 RESID 49 (S): CB 63.636 63.636 63.194 0.442 RESID 49 (S): H 8.185 8.185 8.069 0.116 RESID 50 (Y): N 120.886 120.886 120.929 -0.043 RESID 50 (Y): HA 4.512 4.512 4.385 0.127 RESID 50 (Y): C 174.818 174.818 175.979 -1.161 RESID 50 (Y): CA 57.486 57.486 58.045 -0.559 RESID 50 (Y): CB 38.796 38.796 38.024 0.772 RESID 50 (Y): H 7.776 7.776 7.112 0.664 RESID 51 (E): N 122.800 122.800 119.257 3.543 RESID 51 (E): HA 4.555 4.555 4.850 -0.295 RESID 51 (E): C 174.508 174.508 174.577 -0.069 RESID 51 (E): CA 53.928 53.928 53.202 0.726 RESID 51 (E): CB 30.225 30.225 31.163 -0.938 RESID 51 (E): H 8.026 8.026 7.840 0.186 RESID 52 (P): HA 4.302 4.302 4.525 -0.223 RESID 52 (P): C 176.065 176.065 177.611 -1.546 RESID 52 (P): CA 63.684 63.684 62.763 0.921 RESID 52 (P): CB 31.563 31.563 32.107 -0.544 RESID 53 (S): N 110.611 110.611 115.828 -5.217 RESID 53 (S): HA 4.302 4.302 4.398 -0.096 RESID 53 (S): C 173.858 173.858 174.231 -0.373 RESID 53 (S): CA 58.508 58.508 57.814 0.694 RESID 53 (S): CB 63.636 63.636 61.406 2.230 RESID 53 (S): H 7.934 7.934 8.661 -0.727 RESID 54 (N): N 121.155 121.155 123.007 -1.852 RESID 54 (N): HA 4.878 4.878 4.684 0.194 RESID 54 (N): C 174.167 174.167 174.804 -0.637 RESID 54 (N): CA 51.471 51.471 53.099 -1.629 RESID 54 (N): CB 39.004 39.004 37.646 1.358 RESID 54 (N): H 7.666 7.666 8.082 -0.416 RESID 55 (P): HA 4.029 4.029 4.051 -0.022 RESID 55 (P): C 177.787 177.787 178.780 -0.993 RESID 55 (P): CA 65.586 65.586 66.371 -0.785 RESID 55 (P): CB 32.363 32.363 31.911 0.452 RESID 56 (E): N 117.292 117.292 116.089 1.203 RESID 56 (E): HA 4.070 4.070 4.270 -0.200 RESID 56 (E): C 179.258 179.258 179.121 0.137 RESID 56 (E): CA 59.472 59.472 59.092 0.380 RESID 56 (E): CB 29.124 29.124 29.355 -0.231 RESID 56 (E): H 8.153 8.153 8.937 -0.784 RESID 57 (V): N 120.730 120.730 121.124 -0.394 RESID 57 (V): HA 3.568 3.568 3.802 -0.234 RESID 57 (V): C 178.039 178.039 177.713 0.326 RESID 57 (V): CA 65.965 65.965 66.228 -0.263 RESID 57 (V): CB 31.985 31.985 31.760 0.225 RESID 57 (V): H 7.556 7.556 7.606 -0.050 RESID 58 (I): N 119.892 119.892 120.668 -0.776 RESID 58 (I): HA 3.710 3.710 3.982 -0.272 RESID 58 (I): C 178.096 178.096 178.301 -0.205 RESID 58 (I): CA 65.212 65.212 63.494 1.718 RESID 58 (I): CB 37.318 37.318 36.381 0.937 RESID 58 (I): H 7.784 7.784 8.596 -0.812 RESID 59 (H): N 117.644 117.644 119.619 -1.975 RESID 59 (H): HA 4.147 4.147 4.124 0.023 RESID 59 (H): C 177.576 177.576 177.346 0.230 RESID 59 (H): CA 60.495 60.495 59.938 0.557 RESID 59 (H): CB 30.279 30.279 30.188 0.091 RESID 59 (H): H 8.350 8.350 8.291 0.059 RESID 60 (R): N 118.248 118.248 119.080 -0.832 RESID 60 (R): HA 4.046 4.046 3.923 0.123 RESID 60 (R): C 179.642 179.642 178.755 0.887 RESID 60 (R): CA 59.946 59.946 59.742 0.204 RESID 60 (R): CB 30.307 30.307 30.026 0.281 RESID 60 (R): H 7.776 7.776 7.868 -0.092 RESID 61 (Q): N 119.475 119.475 118.441 1.034 RESID 61 (Q): HA 4.066 4.066 4.031 0.035 RESID 61 (Q): C 178.650 178.650 178.624 0.026 RESID 61 (Q): CA 59.025 59.025 58.897 0.129 RESID 61 (Q): CB 28.152 28.152 28.715 -0.563 RESID 61 (Q): H 8.460 8.460 7.608 0.852 RESID 62 (L): N 117.882 117.882 119.140 -1.258 RESID 62 (L): HA 4.128 4.128 4.207 -0.079 RESID 62 (L): C 179.260 179.260 179.038 0.222 RESID 62 (L): CA 57.995 57.995 56.578 1.417 RESID 62 (L): CB 41.631 41.631 41.156 0.475 RESID 62 (L): H 8.742 8.742 8.513 0.229 RESID 63 (N): N 117.409 117.409 118.768 -1.359 RESID 63 (N): HA 4.230 4.230 4.379 -0.149 RESID 63 (N): C 178.050 178.050 177.582 0.468 RESID 63 (N): CA 56.665 56.665 56.617 0.048 RESID 63 (N): CB 38.678 38.678 38.720 -0.042 RESID 63 (N): H 8.279 8.279 8.593 -0.314 RESID 64 (R): N 119.753 119.753 120.156 -0.403 RESID 64 (R): HA 4.042 4.042 4.155 -0.113 RESID 64 (R): C 178.914 178.914 178.594 0.320 RESID 64 (R): CA 58.860 58.860 58.330 0.530 RESID 64 (R): CB 29.769 29.769 29.763 0.006 RESID 64 (R): H 7.784 7.784 7.897 -0.114 RESID 65 (L): N 120.009 120.009 119.033 0.976 RESID 65 (L): HA 3.939 3.939 4.052 -0.113 RESID 65 (L): C 178.481 178.481 178.728 -0.247 RESID 65 (L): CA 58.307 58.307 57.623 0.684 RESID 65 (L): CB 42.457 42.457 41.672 0.785 RESID 65 (L): H 7.779 7.779 7.526 0.253 RESID 66 (F): N 118.503 118.503 119.705 -1.202 RESID 66 (F): HA 3.975 3.975 4.577 -0.602 RESID 66 (F): C 178.269 178.269 176.203 2.066 RESID 66 (F): CA 60.837 60.837 59.761 1.076 RESID 66 (F): CB 38.751 38.751 39.207 -0.456 RESID 66 (F): H 8.287 8.287 7.543 0.744 RESID 67 (A): N 119.206 119.206 120.372 -1.166 RESID 67 (A): HA 3.899 3.899 4.107 -0.208 RESID 67 (A): C 178.876 178.876 179.353 -0.477 RESID 67 (A): CA 53.658 53.658 54.118 -0.460 RESID 67 (A): CB 18.041 18.041 18.534 -0.493 RESID 67 (A): H 7.902 7.902 8.001 -0.099 RESID 68 (Q): N 115.534 115.534 116.751 -1.217 RESID 68 (Q): HA 4.115 4.115 4.252 -0.137 RESID 68 (Q): C 177.274 177.274 176.885 0.389 RESID 68 (Q): CA 56.396 56.396 56.216 0.180 RESID 68 (Q): CB 28.841 28.841 29.523 -0.682 RESID 68 (Q): H 7.572 7.572 7.590 -0.018 RESID 69 (G): N 106.861 106.861 104.890 1.971 RESID 69 (G): C 173.690 173.690 173.728 -0.038 RESID 69 (G): CA 43.887 43.887 44.993 -1.106 RESID 69 (G): H 7.486 7.486 7.630 -0.144 RESID 70 (M): N 119.355 119.355 120.138 -0.783 RESID 70 (M): HA 4.117 4.117 4.347 -0.230 RESID 70 (M): C 177.743 177.743 177.279 0.464 RESID 70 (M): CA 57.396 57.396 57.971 -0.575 RESID 70 (M): CB 30.638 30.638 32.048 -1.410 RESID 70 (M): H 8.245 8.245 8.472 -0.227 RESID 71 (A): N 120.691 120.691 122.234 -1.543 RESID 71 (A): HA 4.063 4.063 4.193 -0.130 RESID 71 (A): C 181.027 181.027 179.478 1.549 RESID 71 (A): CA 55.642 55.642 54.852 0.789 RESID 71 (A): CB 17.565 17.565 18.123 -0.558 RESID 71 (A): H 8.624 8.624 8.428 0.196 RESID 72 (T): N 116.354 116.354 116.549 -0.195 RESID 72 (T): HA 3.825 3.825 4.095 -0.270 RESID 72 (T): C 174.861 174.861 175.802 -0.941 RESID 72 (T): CA 66.992 66.992 67.718 -0.726 RESID 72 (T): CB 68.355 68.355 68.529 -0.174 RESID 72 (T): H 7.525 7.525 8.045 -0.520 RESID 73 (W): N 122.292 122.292 122.945 -0.653 RESID 73 (W): HA 4.331 4.331 4.133 0.198 RESID 73 (W): C 176.757 176.757 177.435 -0.678 RESID 73 (W): CA 60.559 60.559 61.268 -0.709 RESID 73 (W): CB 30.356 30.356 29.727 0.629 RESID 73 (W): H 8.090 8.090 8.514 -0.424 RESID 74 (K): N 115.768 115.768 117.557 -1.789 RESID 74 (K): HA 3.739 3.739 3.921 -0.182 RESID 74 (K): C 178.957 178.957 179.381 -0.424 RESID 74 (K): CA 60.433 60.433 59.998 0.435 RESID 74 (K): CB 32.322 32.322 32.198 0.124 RESID 74 (K): H 9.001 9.001 7.984 1.017 RESID 75 (S): N 115.378 115.378 116.014 -0.636 RESID 75 (S): HA 4.211 4.211 4.303 -0.092 RESID 75 (S): C 175.465 175.465 176.002 -0.537 RESID 75 (S): CA 61.999 61.999 61.859 0.140 RESID 75 (S): CB 63.160 63.160 63.224 -0.064 RESID 75 (S): H 7.604 7.604 8.088 -0.484 RESID 76 (F): N 121.707 121.707 123.812 -2.105 RESID 76 (F): HA 4.016 4.016 4.110 -0.094 RESID 76 (F): C 175.983 175.983 176.718 -0.735 RESID 76 (F): CA 61.482 61.482 61.148 0.334 RESID 76 (F): CB 38.279 38.279 38.549 -0.270 RESID 76 (F): H 8.200 8.200 8.272 -0.072 RESID 77 (I): N 117.448 117.448 117.668 -0.220 RESID 77 (I): HA 3.331 3.331 3.186 0.145 RESID 77 (I): C 177.919 177.919 178.199 -0.280 RESID 77 (I): CA 60.494 60.494 63.897 -3.403 RESID 77 (I): CB 34.722 34.722 35.979 -1.257 RESID 77 (I): H 8.193 8.193 8.526 -0.333 RESID 78 (N): N 119.831 119.831 118.766 1.065 RESID 78 (N): HA 4.218 4.218 4.430 -0.212 RESID 78 (N): C 177.228 177.228 177.148 0.080 RESID 78 (N): CA 57.791 57.791 56.716 1.075 RESID 78 (N): CB 39.304 39.304 38.331 0.973 RESID 78 (N): H 8.224 8.224 7.834 0.390 RESID 79 (D): N 119.402 119.402 121.117 -1.715 RESID 79 (D): HA 4.489 4.489 4.567 -0.078 RESID 79 (D): C 177.600 177.600 178.408 -0.808 RESID 79 (D): CA 57.575 57.575 57.256 0.319 RESID 79 (D): CB 39.917 39.917 40.859 -0.942 RESID 79 (D): H 8.028 8.028 7.365 0.663 RESID 80 (L): N 122.293 122.293 122.149 0.144 RESID 80 (L): HA 3.488 3.488 3.872 -0.384 RESID 80 (L): C 178.561 178.561 178.143 0.418 RESID 80 (L): CA 59.332 59.332 58.300 1.032 RESID 80 (L): CB 42.380 42.380 41.225 1.155 RESID 80 (L): H 8.491 8.491 8.308 0.183 RESID 81 (C): N 114.479 114.479 114.836 -0.357 RESID 81 (C): HA 3.931 3.931 4.094 -0.163 RESID 81 (C): C 176.754 176.754 177.349 -0.595 RESID 81 (C): CA 63.543 63.543 61.629 1.914 RESID 81 (C): CB 26.657 26.657 25.751 0.906 RESID 81 (C): H 8.169 8.169 8.305 -0.136 RESID 82 (F): N 115.964 115.964 122.407 -6.443 RESID 82 (F): HA 4.322 4.322 4.284 0.038 RESID 82 (F): C 178.485 178.485 176.741 1.744 RESID 82 (F): CA 60.876 60.876 60.856 0.020 RESID 82 (F): CB 39.831 39.831 39.570 0.261 RESID 82 (F): H 7.863 7.863 7.406 0.457 RESID 83 (E): N 116.314 116.314 117.568 -1.254 RESID 83 (E): HA 4.045 4.045 4.054 -0.009 RESID 83 (E): C 177.877 177.877 178.317 -0.440 RESID 83 (E): CA 58.745 58.745 58.632 0.113 RESID 83 (E): CB 30.278 30.278 30.363 -0.086 RESID 83 (E): H 9.049 9.049 8.608 0.441 RESID 84 (L): N 116.042 116.042 117.921 -1.879 RESID 84 (L): HA 4.237 4.237 3.735 0.502 RESID 84 (L): C 175.868 175.868 177.508 -1.640 RESID 84 (L): CA 53.657 53.657 56.544 -2.887 RESID 84 (L): CB 40.104 40.104 42.143 -2.039 RESID 84 (L): H 7.713 7.713 7.465 0.248 RESID 85 (D): N 116.940 116.940 115.026 1.914 RESID 85 (D): HA 4.250 4.250 4.528 -0.278 RESID 85 (D): C 174.424 174.424 174.660 -0.236 RESID 85 (D): CA 54.685 54.685 54.204 0.481 RESID 85 (D): CB 38.821 38.821 42.499 -3.678 RESID 85 (D): H 7.164 7.164 7.435 -0.271 RESID 87 (P): HA 4.406 4.406 4.379 0.027 RESID 87 (P): C 177.572 177.572 176.877 0.695 RESID 87 (P): CA 63.159 63.159 63.695 -0.536 RESID 87 (P): CB 32.260 32.260 31.970 0.290 RESID 88 (L): N 122.410 122.410 119.443 2.967 RESID 88 (L): HA 3.931 3.931 4.496 -0.565 RESID 88 (L): C 179.214 179.214 177.015 2.199 RESID 88 (L): CA 57.281 57.281 55.447 1.834 RESID 88 (L): CB 41.080 41.080 41.561 -0.481 RESID 88 (L): H 8.271 8.271 8.033 0.238 RESID 91 (E): N 121.224 121.224 126.723 -5.499 RESID 91 (E): HA 3.537 3.537 4.016 -0.479 RESID 91 (E): C 176.926 176.926 178.510 -1.584 RESID 91 (E): CA 61.079 61.079 59.861 1.218 RESID 91 (E): CB 29.485 29.485 29.778 -0.293 RESID 91 (E): H 7.775 7.775 8.981 -1.206 RESID 92 (I): N 115.836 115.836 119.621 -3.785 RESID 92 (I): HA 3.910 3.910 4.110 -0.200 RESID 92 (I): C 177.704 177.704 175.464 2.240 RESID 92 (I): CA 66.030 66.030 64.792 1.238 RESID 92 (I): CB 34.451 34.451 34.554 -0.103 RESID 92 (I): H 8.259 8.259 7.877 0.383 RESID 93 (P): HA 4.117 4.117 4.293 -0.176 RESID 93 (P): C 178.653 178.653 177.751 0.902 RESID 93 (P): CA 66.003 66.003 66.128 -0.125 RESID 93 (P): CB 31.136 31.136 31.345 -0.209 RESID 94 (L): N 114.952 114.952 114.983 -0.031 RESID 94 (L): HA 4.126 4.126 4.364 -0.238 RESID 94 (L): C 180.119 180.119 179.509 0.610 RESID 94 (L): CA 57.785 57.785 57.140 0.645 RESID 94 (L): CB 42.760 42.760 41.625 1.135 RESID 94 (L): H 7.657 7.657 7.634 0.023 RESID 95 (V): N 119.986 119.986 120.073 -0.087 RESID 95 (V): HA 4.008 4.008 4.401 -0.393 RESID 95 (V): C 177.559 177.559 177.853 -0.294 RESID 95 (V): CA 66.666 66.666 66.339 0.327 RESID 95 (V): CB 31.714 31.714 31.637 0.078 RESID 95 (V): H 8.873 8.873 8.121 0.752 RESID 96 (S): N 111.863 111.863 115.395 -3.532 RESID 96 (S): HA 4.598 4.598 4.322 0.276 RESID 96 (S): C 175.113 175.113 175.301 -0.188 RESID 96 (S): CA 59.163 59.163 60.917 -1.754 RESID 96 (S): CB 63.552 63.552 62.782 0.770 RESID 96 (S): H 7.823 7.823 8.673 -0.850 RESID 97 (I): N 120.300 120.300 121.054 -0.754 RESID 97 (I): HA 3.819 3.819 4.056 -0.237 RESID 97 (I): C 174.601 174.601 175.460 -0.859 RESID 97 (I): CA 63.804 63.804 62.413 1.391 RESID 97 (I): CB 39.059 39.059 38.871 0.188 RESID 97 (I): H 7.014 7.014 7.294 -0.280 RESID 98 (W): N 120.222 120.222 120.374 -0.152 RESID 98 (W): HA 4.062 4.062 4.406 -0.344 RESID 98 (W): C 176.502 176.502 173.276 3.226 RESID 98 (W): CA 57.790 57.790 56.573 1.217 RESID 98 (W): CB 28.963 28.963 31.147 -2.184 RESID 98 (W): H 7.651 7.651 7.134 0.517 RESID 99 (G): N 109.003 109.003 112.976 -3.973 RESID 99 (G): C 170.846 170.846 171.701 -0.855 RESID 99 (G): CA 44.637 44.637 44.940 -0.303 RESID 99 (G): H 7.240 7.240 7.628 -0.388 RESID 100 (P): HA 4.299 4.299 4.281 0.018 RESID 100 (P): C 176.200 176.200 175.903 0.297 RESID 100 (P): CA 63.004 63.004 62.649 0.355 RESID 100 (P): CB 31.808 31.808 30.853 0.955 N HA C CA CB H RESID 3 (L): 0.521 -0.006 0.354 0.468 0.223 0.592 RESID 4 (G): -3.505 ----- 0.020 0.315 ----- 0.243 RESID 5 (S): -2.514 0.000 -0.779 -0.633 0.207 0.115 RESID 6 (M): -1.522 -0.203 0.149 -0.208 0.607 -0.502 RESID 7 (D): -0.728 -0.433 0.228 -0.142 1.612 -0.397 RESID 8 (A): 2.303 -0.172 0.101 -0.524 -0.152 0.660 RESID 9 (E): -0.891 0.125 -1.494 -1.450 1.545 -0.254 RESID 10 (S): 0.553 0.029 -0.150 -0.804 0.249 -0.258 RESID 11 (I): 1.065 -0.133 -1.333 -0.600 -0.040 0.202 RESID 12 (R): 2.375 -0.162 0.349 0.168 -0.499 -0.176 RESID 13 (L): 4.307 0.277 2.166 -0.835 1.735 -0.353 RESID 16 (E): -4.900 -0.010 1.039 0.217 -0.510 -0.544 RESID 17 (N): 0.361 0.090 -0.013 -0.558 -0.361 -0.574 RESID 18 (L): 2.173 -0.060 0.199 0.181 -0.336 0.643 RESID 19 (W): -2.092 -0.020 -0.056 0.186 -0.371 0.165 RESID 20 (A): -2.785 0.200 1.243 0.034 0.110 -0.757 RESID 21 (W): -1.305 -0.384 -0.238 2.094 -1.325 -0.060 RESID 22 (L): 1.532 -0.185 -0.764 -0.311 0.829 0.151 RESID 23 (V): -0.729 -0.031 0.643 -0.033 0.195 0.197 RESID 24 (R): 1.269 -0.093 0.766 0.768 -0.238 -0.001 RESID 25 (L): 1.424 -0.205 0.817 0.683 0.031 -0.091 RESID 26 (L): 0.281 -0.141 0.084 0.001 0.214 0.127 RESID 27 (S): 2.223 -0.215 -0.114 1.553 -0.223 0.565 RESID 28 (K): -0.024 -0.047 -0.295 0.065 -0.025 -0.374 RESID 29 (N): 0.709 -0.017 -1.775 1.145 2.607 -0.198 RESID 30 (P): ----- 0.025 1.286 0.799 -0.711 ----- RESID 31 (E): 0.926 -0.003 0.461 0.007 -0.577 -0.171 RESID 32 (W): 0.452 -0.390 0.162 1.197 -0.480 0.579 RESID 33 (L): -3.307 0.172 -0.629 0.023 -0.152 -0.668 RESID 34 (S): -1.696 -0.038 -0.101 -0.351 0.444 -0.177 RESID 35 (A): -2.774 0.059 1.735 -0.094 -0.312 -0.002 RESID 36 (K): 0.084 -0.219 0.407 -1.401 -1.531 0.576 RESID 37 (L): -0.491 -0.068 -0.078 -0.062 -0.232 0.007 RESID 38 (R): -1.617 -0.045 0.138 -0.177 0.203 -0.785 RESID 39 (S): -2.120 -0.050 0.350 -0.359 0.051 -0.078 RESID 40 (F): -1.347 0.060 0.001 0.280 1.355 0.433 RESID 41 (L): -1.416 0.369 -1.712 -0.887 0.533 -0.192 RESID 42 (P): ----- -0.053 0.140 -1.098 -0.359 ----- RESID 43 (T): 1.629 -0.101 0.751 0.676 -0.001 -0.105 RESID 44 (M): 3.647 0.183 0.359 -0.612 1.153 0.556 RESID 45 (D): -2.532 -0.266 -0.396 1.095 1.024 -0.448 RESID 46 (L): 3.962 -0.461 -0.595 0.142 0.379 0.543 RESID 47 (D): -0.364 0.037 -0.065 -0.969 0.238 -0.396 RESID 48 (C): -2.171 0.025 0.245 -1.716 0.560 0.394 RESID 49 (S): -2.789 0.056 -0.166 1.932 0.442 0.116 RESID 50 (Y): -0.043 0.127 -1.161 -0.559 0.772 0.664 RESID 51 (E): 3.543 -0.295 -0.069 0.726 -0.938 0.186 RESID 52 (P): ----- -0.223 -1.546 0.921 -0.544 ----- RESID 53 (S): -5.217 -0.096 -0.373 0.694 2.230 -0.727 RESID 54 (N): -1.852 0.194 -0.637 -1.629 1.358 -0.416 RESID 55 (P): ----- -0.022 -0.993 -0.785 0.452 ----- RESID 56 (E): 1.203 -0.200 0.137 0.380 -0.231 -0.784 RESID 57 (V): -0.394 -0.234 0.326 -0.263 0.225 -0.050 RESID 58 (I): -0.776 -0.272 -0.205 1.718 0.937 -0.812 RESID 59 (H): -1.975 0.023 0.230 0.557 0.091 0.059 RESID 60 (R): -0.832 0.123 0.887 0.204 0.281 -0.092 RESID 61 (Q): 1.034 0.035 0.026 0.129 -0.563 0.852 RESID 62 (L): -1.258 -0.079 0.222 1.417 0.475 0.229 RESID 63 (N): -1.359 -0.149 0.468 0.048 -0.042 -0.314 RESID 64 (R): -0.403 -0.113 0.320 0.530 0.006 -0.114 RESID 65 (L): 0.976 -0.113 -0.247 0.684 0.785 0.253 RESID 66 (F): -1.202 -0.602 2.066 1.076 -0.456 0.744 RESID 67 (A): -1.166 -0.208 -0.477 -0.460 -0.493 -0.099 RESID 68 (Q): -1.217 -0.137 0.389 0.180 -0.682 -0.018 RESID 69 (G): 1.971 ----- -0.038 -1.106 ----- -0.144 RESID 70 (M): -0.783 -0.230 0.464 -0.575 -1.410 -0.227 RESID 71 (A): -1.543 -0.130 1.549 0.789 -0.558 0.196 RESID 72 (T): -0.195 -0.270 -0.941 -0.726 -0.174 -0.520 RESID 73 (W): -0.653 0.198 -0.678 -0.709 0.629 -0.424 RESID 74 (K): -1.789 -0.182 -0.424 0.435 0.124 1.017 RESID 75 (S): -0.636 -0.092 -0.537 0.140 -0.064 -0.484 RESID 76 (F): -2.105 -0.094 -0.735 0.334 -0.270 -0.072 RESID 77 (I): -0.220 0.145 -0.280 -3.403 -1.257 -0.333 RESID 78 (N): 1.065 -0.212 0.080 1.075 0.973 0.390 RESID 79 (D): -1.715 -0.078 -0.808 0.319 -0.942 0.663 RESID 80 (L): 0.144 -0.384 0.418 1.032 1.155 0.183 RESID 81 (C): -0.357 -0.163 -0.595 1.914 0.906 -0.136 RESID 82 (F): -6.443 0.038 1.744 0.020 0.261 0.457 RESID 83 (E): -1.254 -0.009 -0.440 0.113 -0.086 0.441 RESID 84 (L): -1.879 0.502 -1.640 -2.887 -2.039 0.248 RESID 85 (D): 1.914 -0.278 -0.236 0.481 -3.678 -0.271 RESID 87 (P): ----- 0.027 0.695 -0.536 0.290 ----- RESID 88 (L): 2.967 -0.565 2.199 1.834 -0.481 0.238 RESID 91 (E): -5.499 -0.479 -1.584 1.218 -0.293 -1.206 RESID 92 (I): -3.785 -0.200 2.240 1.238 -0.103 0.383 RESID 93 (P): ----- -0.176 0.902 -0.125 -0.209 ----- RESID 94 (L): -0.031 -0.238 0.610 0.645 1.135 0.023 RESID 95 (V): -0.087 -0.393 -0.294 0.327 0.078 0.752 RESID 96 (S): -3.532 0.276 -0.188 -1.754 0.770 -0.850 RESID 97 (I): -0.754 -0.237 -0.859 1.391 0.188 -0.280 RESID 98 (W): -0.152 -0.344 3.226 1.217 -2.184 0.517 RESID 99 (G): -3.973 ----- -0.855 -0.303 ----- -0.388 RESID 100 (P): ----- 0.018 0.297 0.355 0.955 ----- DATA CS_STAT_INFO N RMS: 2.169 ppm Count: 86 Average Difference: 0.606 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 97 Average Difference: 0.084 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 94 Average Difference: -0.062 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 94 Average Difference: -0.090 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 91 Average Difference: -0.060 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 86 Average Difference: 0.011 +/- 0.454 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.424 -0.014 RESID 2 (P): C 176.929 176.929 176.380 0.549 RESID 2 (P): CA 63.141 63.141 63.634 -0.493 RESID 2 (P): CB 32.234 32.234 31.468 0.766 RESID 3 (L): N 121.746 121.746 124.734 -2.988 RESID 3 (L): HA 4.277 4.277 4.397 -0.120 RESID 3 (L): C 177.789 177.789 177.838 -0.049 RESID 3 (L): CA 55.367 55.367 55.305 0.062 RESID 3 (L): CB 42.157 42.157 42.409 -0.252 RESID 3 (L): H 8.420 8.420 8.898 -0.478 RESID 4 (G): N 109.400 109.400 107.737 1.663 RESID 4 (G): C 174.208 174.208 174.544 -0.336 RESID 4 (G): CA 45.255 45.255 44.717 0.538 RESID 4 (G): H 8.326 8.326 8.046 0.280 RESID 5 (S): N 115.339 115.339 118.830 -3.491 RESID 5 (S): HA 4.363 4.363 4.557 -0.194 RESID 5 (S): C 174.549 174.549 174.430 0.119 RESID 5 (S): CA 58.443 58.443 58.178 0.265 RESID 5 (S): CB 63.773 63.773 63.760 0.013 RESID 5 (S): H 8.098 8.098 8.301 -0.203 RESID 6 (M): N 121.404 121.404 125.018 -3.614 RESID 6 (M): HA 4.427 4.427 4.322 0.105 RESID 6 (M): C 175.724 175.724 176.105 -0.381 RESID 6 (M): CA 55.612 55.612 56.259 -0.647 RESID 6 (M): CB 32.874 32.874 32.766 0.108 RESID 6 (M): H 8.326 8.326 8.962 -0.636 RESID 7 (D): N 120.769 120.769 119.136 1.633 RESID 7 (D): HA 4.517 4.517 4.791 -0.274 RESID 7 (D): C 176.111 176.111 176.874 -0.763 RESID 7 (D): CA 54.136 54.136 55.426 -1.290 RESID 7 (D): CB 41.285 41.285 39.777 1.508 RESID 7 (D): H 8.114 8.114 8.625 -0.511 RESID 8 (A): N 123.543 123.543 121.932 1.611 RESID 8 (A): HA 4.059 4.059 4.221 -0.162 RESID 8 (A): C 178.788 178.788 179.034 -0.246 RESID 8 (A): CA 53.931 53.931 54.275 -0.344 RESID 8 (A): CB 18.927 18.927 18.459 0.468 RESID 8 (A): H 8.248 8.248 7.562 0.686 RESID 9 (E): N 118.034 118.034 119.436 -1.402 RESID 9 (E): HA 4.126 4.126 4.077 0.049 RESID 9 (E): C 177.485 177.485 178.965 -1.480 RESID 9 (E): CA 57.840 57.840 58.898 -1.058 RESID 9 (E): CB 29.602 29.602 28.233 1.369 RESID 9 (E): H 8.255 8.255 8.001 0.254 RESID 10 (S): N 115.260 115.260 116.092 -0.832 RESID 10 (S): HA 4.232 4.232 4.273 -0.041 RESID 10 (S): C 175.552 175.552 175.833 -0.281 RESID 10 (S): CA 60.015 60.015 61.220 -1.205 RESID 10 (S): CB 63.225 63.225 63.086 0.139 RESID 10 (S): H 7.992 7.992 7.783 0.209 RESID 11 (I): N 121.199 121.199 119.473 1.726 RESID 11 (I): HA 3.890 3.890 4.050 -0.160 RESID 11 (I): C 176.411 176.411 177.008 -0.597 RESID 11 (I): CA 62.750 62.750 62.931 -0.181 RESID 11 (I): CB 38.273 38.273 38.222 0.050 RESID 11 (I): H 7.729 7.729 7.516 0.213 RESID 12 (R): N 121.248 121.248 117.987 3.261 RESID 12 (R): HA 4.113 4.113 4.539 -0.426 RESID 12 (R): C 176.970 176.970 176.196 0.774 RESID 12 (R): CA 57.077 57.077 54.331 2.746 RESID 12 (R): CB 30.496 30.496 30.455 0.041 RESID 12 (R): H 7.853 7.853 7.409 0.444 RESID 13 (L): N 120.701 120.701 121.667 -0.966 RESID 13 (L): HA 4.218 4.218 4.101 0.117 RESID 13 (L): C 177.620 177.620 175.962 1.658 RESID 13 (L): CA 55.297 55.297 55.904 -0.607 RESID 13 (L): CB 42.174 42.174 42.238 -0.064 RESID 13 (L): H 8.020 8.020 7.588 0.432 RESID 16 (E): N 120.417 120.417 120.090 0.327 RESID 16 (E): HA 4.125 4.125 4.210 -0.085 RESID 16 (E): C 178.929 178.929 178.918 0.011 RESID 16 (E): CA 59.605 59.605 60.028 -0.423 RESID 16 (E): CB 29.391 29.391 29.216 0.175 RESID 16 (E): H 8.465 8.465 8.929 -0.464 RESID 17 (N): N 118.855 118.855 119.655 -0.800 RESID 17 (N): HA 4.619 4.619 4.637 -0.018 RESID 17 (N): C 177.835 177.835 178.084 -0.249 RESID 17 (N): CA 55.538 55.538 56.493 -0.955 RESID 17 (N): CB 38.211 38.211 38.334 -0.123 RESID 17 (N): H 8.428 8.428 7.911 0.517 RESID 18 (L): N 123.972 123.972 121.357 2.615 RESID 18 (L): HA 4.220 4.220 4.255 -0.035 RESID 18 (L): C 178.248 178.248 178.463 -0.215 RESID 18 (L): CA 57.885 57.885 57.954 -0.069 RESID 18 (L): CB 41.697 41.697 41.694 0.003 RESID 18 (L): H 8.208 8.208 8.514 -0.306 RESID 19 (W): N 119.362 119.362 121.691 -2.329 RESID 19 (W): HA 4.166 4.166 4.143 0.023 RESID 19 (W): C 177.617 177.617 177.772 -0.155 RESID 19 (W): CA 60.896 60.896 60.623 0.273 RESID 19 (W): CB 29.427 29.427 30.028 -0.601 RESID 19 (W): H 8.316 8.316 8.715 -0.399 RESID 20 (A): N 118.581 118.581 121.022 -2.441 RESID 20 (A): HA 4.050 4.050 3.850 0.200 RESID 20 (A): C 180.422 180.422 179.286 1.136 RESID 20 (A): CA 55.164 55.164 55.171 -0.007 RESID 20 (A): CB 18.040 18.040 17.878 0.162 RESID 20 (A): H 7.957 7.957 8.616 -0.659 RESID 21 (W): N 119.753 119.753 120.725 -0.972 RESID 21 (W): HA 3.893 3.893 4.281 -0.388 RESID 21 (W): C 177.494 177.494 177.663 -0.169 RESID 21 (W): CA 62.098 62.098 59.724 2.374 RESID 21 (W): CB 28.643 28.643 29.890 -1.247 RESID 21 (W): H 8.043 8.043 7.776 0.267 RESID 22 (L): N 122.136 122.136 121.304 0.832 RESID 22 (L): HA 3.439 3.439 3.532 -0.093 RESID 22 (L): C 178.075 178.075 178.465 -0.390 RESID 22 (L): CA 57.755 57.755 57.956 -0.201 RESID 22 (L): CB 41.970 41.970 41.703 0.267 RESID 22 (L): H 8.553 8.553 8.426 0.127 RESID 23 (V): N 118.034 118.034 118.605 -0.571 RESID 23 (V): HA 3.313 3.313 3.211 0.102 RESID 23 (V): C 178.401 178.401 177.784 0.617 RESID 23 (V): CA 67.124 67.124 66.868 0.256 RESID 23 (V): CB 31.300 31.300 31.175 0.125 RESID 23 (V): H 8.341 8.341 8.268 0.073 RESID 24 (R): N 120.377 120.377 119.043 1.334 RESID 24 (R): HA 3.814 3.814 3.925 -0.111 RESID 24 (R): C 179.205 179.205 178.491 0.714 RESID 24 (R): CA 60.104 60.104 58.418 1.686 RESID 24 (R): CB 30.036 30.036 29.636 0.400 RESID 24 (R): H 7.856 7.856 7.600 0.256 RESID 25 (L): N 121.668 121.668 120.434 1.234 RESID 25 (L): HA 3.663 3.663 3.873 -0.210 RESID 25 (L): C 179.943 179.943 179.191 0.752 RESID 25 (L): CA 58.048 58.048 57.454 0.594 RESID 25 (L): CB 41.028 41.028 40.869 0.159 RESID 25 (L): H 7.838 7.838 8.008 -0.170 RESID 26 (L): N 118.308 118.308 118.079 0.229 RESID 26 (L): HA 3.911 3.911 4.053 -0.142 RESID 26 (L): C 179.471 179.471 179.484 -0.013 RESID 26 (L): CA 57.473 57.473 57.326 0.147 RESID 26 (L): CB 41.029 41.029 40.815 0.214 RESID 26 (L): H 8.247 8.247 8.531 -0.284 RESID 27 (S): N 115.768 115.768 114.377 1.391 RESID 27 (S): HA 4.020 4.020 4.239 -0.219 RESID 27 (S): C 174.990 174.990 175.189 -0.199 RESID 27 (S): CA 61.755 61.755 60.589 1.167 RESID 27 (S): CB 62.755 62.755 63.108 -0.353 RESID 27 (S): H 8.436 8.436 8.010 0.426 RESID 28 (K): N 117.644 117.644 117.687 -0.043 RESID 28 (K): HA 4.314 4.314 4.275 0.039 RESID 28 (K): C 175.979 175.979 176.366 -0.387 RESID 28 (K): CA 56.187 56.187 56.458 -0.271 RESID 28 (K): CB 32.791 32.791 32.646 0.145 RESID 28 (K): H 7.014 7.014 7.342 -0.328 RESID 29 (N): N 118.347 118.347 117.243 1.104 RESID 29 (N): HA 5.282 5.282 5.273 0.009 RESID 29 (N): C 171.835 171.835 173.750 -1.915 RESID 29 (N): CA 52.325 52.325 51.491 0.834 RESID 29 (N): CB 41.626 41.626 39.990 1.636 RESID 29 (N): H 7.611 7.611 7.700 -0.089 RESID 30 (P): HA 4.451 4.451 4.456 -0.005 RESID 30 (P): C 179.560 179.560 178.401 1.159 RESID 30 (P): CA 65.869 65.869 64.947 0.922 RESID 30 (P): CB 31.402 31.402 32.082 -0.680 RESID 31 (E): N 119.636 119.636 118.770 0.866 RESID 31 (E): HA 4.126 4.126 4.160 -0.034 RESID 31 (E): C 179.253 179.253 178.605 0.648 RESID 31 (E): CA 59.672 59.672 59.410 0.262 RESID 31 (E): CB 28.365 28.365 29.130 -0.765 RESID 31 (E): H 8.593 8.593 8.684 -0.091 RESID 32 (W): N 122.293 122.293 122.063 0.230 RESID 32 (W): HA 4.033 4.033 4.401 -0.368 RESID 32 (W): C 178.055 178.055 177.852 0.203 RESID 32 (W): CA 61.856 61.856 61.022 0.834 RESID 32 (W): CB 29.116 29.116 29.635 -0.519 RESID 32 (W): H 7.933 7.933 7.545 0.388 RESID 33 (L): N 117.409 117.409 121.572 -4.163 RESID 33 (L): HA 3.890 3.890 3.656 0.234 RESID 33 (L): C 177.934 177.934 178.572 -0.638 RESID 33 (L): CA 58.178 58.178 57.989 0.190 RESID 33 (L): CB 41.558 41.558 41.719 -0.161 RESID 33 (L): H 8.012 8.012 8.315 -0.303 RESID 34 (S): N 113.257 113.257 115.134 -1.877 RESID 34 (S): HA 3.975 3.975 3.977 -0.002 RESID 34 (S): C 176.363 176.363 176.661 -0.298 RESID 34 (S): CA 62.194 62.194 61.895 0.299 RESID 34 (S): CB 62.739 62.739 62.413 0.325 RESID 34 (S): H 8.335 8.335 8.412 -0.077 RESID 35 (A): N 121.511 121.511 124.761 -3.250 RESID 35 (A): HA 3.957 3.957 3.986 -0.029 RESID 35 (A): C 180.728 180.728 179.783 0.945 RESID 35 (A): CA 54.889 54.889 54.979 -0.090 RESID 35 (A): CB 17.775 17.775 18.198 -0.423 RESID 35 (A): H 7.391 7.391 7.613 -0.222 RESID 36 (K): N 118.386 118.386 117.721 0.665 RESID 36 (K): HA 3.834 3.834 4.095 -0.261 RESID 36 (K): C 179.578 179.578 179.221 0.357 RESID 36 (K): CA 56.597 56.597 57.797 -1.200 RESID 36 (K): CB 30.483 30.483 31.883 -1.400 RESID 36 (K): H 7.823 7.823 7.308 0.515 RESID 37 (L): N 119.480 119.480 120.123 -0.643 RESID 37 (L): HA 3.890 3.890 4.082 -0.192 RESID 37 (L): C 178.529 178.529 178.835 -0.306 RESID 37 (L): CA 58.647 58.647 58.425 0.222 RESID 37 (L): CB 41.148 41.148 41.391 -0.243 RESID 37 (L): H 8.725 8.725 8.623 0.102 RESID 38 (R): N 115.612 115.612 118.170 -2.558 RESID 38 (R): HA 3.997 3.997 4.060 -0.063 RESID 38 (R): C 177.661 177.661 177.789 -0.128 RESID 38 (R): CA 58.512 58.512 59.174 -0.662 RESID 38 (R): CB 29.935 29.935 30.067 -0.132 RESID 38 (R): H 7.446 7.446 7.951 -0.505 RESID 39 (S): N 111.883 111.883 113.685 -1.802 RESID 39 (S): HA 4.160 4.160 4.178 -0.018 RESID 39 (S): C 175.401 175.401 175.240 0.161 RESID 39 (S): CA 60.359 60.359 60.663 -0.304 RESID 39 (S): CB 63.228 63.228 62.839 0.389 RESID 39 (S): H 7.353 7.353 7.372 -0.019 RESID 40 (F): N 117.136 117.136 118.756 -1.620 RESID 40 (F): HA 4.614 4.614 4.450 0.164 RESID 40 (F): C 175.852 175.852 175.935 -0.083 RESID 40 (F): CA 59.710 59.710 60.409 -0.699 RESID 40 (F): CB 41.694 41.694 39.716 1.978 RESID 40 (F): H 7.792 7.792 7.600 0.192 RESID 41 (L): N 119.050 119.050 119.081 -0.031 RESID 41 (L): HA 4.877 4.877 4.760 0.117 RESID 41 (L): C 174.510 174.510 175.196 -0.686 RESID 41 (L): CA 52.092 52.092 52.512 -0.420 RESID 41 (L): CB 42.037 42.037 42.252 -0.215 RESID 41 (L): H 8.114 8.114 8.162 -0.048 RESID 42 (P): HA 4.302 4.302 4.564 -0.262 RESID 42 (P): C 177.620 177.620 176.342 1.278 RESID 42 (P): CA 63.771 63.771 64.182 -0.411 RESID 42 (P): CB 31.681 31.681 32.294 -0.613 RESID 43 (T): N 109.752 109.752 108.499 1.253 RESID 43 (T): HA 4.256 4.256 4.457 -0.201 RESID 43 (T): C 174.467 174.467 174.456 0.011 RESID 43 (T): CA 61.657 61.657 59.297 2.360 RESID 43 (T): CB 69.450 69.450 67.889 1.561 RESID 43 (T): H 7.671 7.671 7.804 -0.133 RESID 44 (M): N 121.568 121.568 120.172 1.396 RESID 44 (M): HA 4.363 4.363 4.403 -0.040 RESID 44 (M): C 175.373 175.373 175.354 0.019 RESID 44 (M): CA 55.710 55.710 54.927 0.783 RESID 44 (M): CB 32.989 32.989 31.042 1.947 RESID 44 (M): H 8.037 8.037 7.663 0.374 RESID 45 (D): N 121.980 121.980 126.800 -4.820 RESID 45 (D): HA 4.521 4.521 4.600 -0.079 RESID 45 (D): C 176.022 176.022 176.202 -0.180 RESID 45 (D): CA 54.371 54.371 54.839 -0.468 RESID 45 (D): CB 41.147 41.147 38.948 2.199 RESID 45 (D): H 8.230 8.230 8.327 -0.097 RESID 46 (L): N 122.192 122.192 118.063 4.129 RESID 46 (L): HA 4.144 4.144 4.501 -0.357 RESID 46 (L): C 177.018 177.018 177.547 -0.529 RESID 46 (L): CA 55.913 55.913 55.593 0.320 RESID 46 (L): CB 42.176 42.176 42.272 -0.096 RESID 46 (L): H 8.028 8.028 7.621 0.407 RESID 47 (D): N 120.573 120.573 118.062 2.511 RESID 47 (D): HA 4.525 4.525 4.625 -0.100 RESID 47 (D): C 176.370 176.370 176.568 -0.198 RESID 47 (D): CA 54.207 54.207 53.665 0.542 RESID 47 (D): CB 41.154 41.154 41.440 -0.286 RESID 47 (D): H 8.238 8.238 8.384 -0.146 RESID 48 (C): N 118.464 118.464 120.832 -2.368 RESID 48 (C): HA 4.429 4.429 4.439 -0.010 RESID 48 (C): C 174.340 174.340 174.274 0.066 RESID 48 (C): CA 58.513 58.513 58.498 0.015 RESID 48 (C): CB 27.953 27.953 25.756 2.197 RESID 48 (C): H 8.068 8.068 8.017 0.051 RESID 49 (S): N 116.784 116.784 119.751 -2.967 RESID 49 (S): HA 4.302 4.302 4.533 -0.231 RESID 49 (S): C 173.897 173.897 174.716 -0.819 RESID 49 (S): CA 58.718 58.718 56.640 2.078 RESID 49 (S): CB 63.636 63.636 62.209 1.427 RESID 49 (S): H 8.185 8.185 8.200 -0.015 RESID 50 (Y): N 120.886 120.886 123.471 -2.585 RESID 50 (Y): HA 4.512 4.512 4.705 -0.193 RESID 50 (Y): C 174.818 174.818 176.065 -1.247 RESID 50 (Y): CA 57.486 57.486 57.772 -0.286 RESID 50 (Y): CB 38.796 38.796 38.446 0.350 RESID 50 (Y): H 7.776 7.776 7.497 0.279 RESID 51 (E): N 122.800 122.800 118.708 4.092 RESID 51 (E): HA 4.555 4.555 4.875 -0.320 RESID 51 (E): C 174.508 174.508 174.362 0.146 RESID 51 (E): CA 53.928 53.928 52.822 1.106 RESID 51 (E): CB 30.225 30.225 31.796 -1.571 RESID 51 (E): H 8.026 8.026 7.803 0.223 RESID 52 (P): HA 4.302 4.302 4.537 -0.235 RESID 52 (P): C 176.065 176.065 177.794 -1.729 RESID 52 (P): CA 63.684 63.684 62.677 1.007 RESID 52 (P): CB 31.563 31.563 32.061 -0.498 RESID 53 (S): N 110.611 110.611 116.125 -5.514 RESID 53 (S): HA 4.302 4.302 4.364 -0.062 RESID 53 (S): C 173.858 173.858 173.953 -0.095 RESID 53 (S): CA 58.508 58.508 58.449 0.059 RESID 53 (S): CB 63.636 63.636 61.136 2.500 RESID 53 (S): H 7.934 7.934 8.710 -0.776 RESID 54 (N): N 121.155 121.155 122.565 -1.410 RESID 54 (N): HA 4.878 4.878 4.774 0.104 RESID 54 (N): C 174.167 174.167 174.909 -0.742 RESID 54 (N): CA 51.471 51.471 52.448 -0.977 RESID 54 (N): CB 39.004 39.004 37.977 1.027 RESID 54 (N): H 7.666 7.666 7.996 -0.330 RESID 55 (P): HA 4.029 4.029 4.160 -0.131 RESID 55 (P): C 177.787 177.787 178.575 -0.788 RESID 55 (P): CA 65.586 65.586 66.170 -0.584 RESID 55 (P): CB 32.363 32.363 31.968 0.395 RESID 56 (E): N 117.292 117.292 116.730 0.562 RESID 56 (E): HA 4.070 4.070 4.354 -0.284 RESID 56 (E): C 179.258 179.258 178.907 0.351 RESID 56 (E): CA 59.472 59.472 59.359 0.113 RESID 56 (E): CB 29.124 29.124 29.067 0.057 RESID 56 (E): H 8.153 8.153 8.748 -0.595 RESID 57 (V): N 120.730 120.730 121.081 -0.351 RESID 57 (V): HA 3.568 3.568 3.961 -0.393 RESID 57 (V): C 178.039 178.039 178.460 -0.421 RESID 57 (V): CA 65.965 65.965 65.818 0.147 RESID 57 (V): CB 31.985 31.985 31.465 0.520 RESID 57 (V): H 7.556 7.556 7.395 0.161 RESID 58 (I): N 119.892 119.892 119.665 0.227 RESID 58 (I): HA 3.710 3.710 4.000 -0.290 RESID 58 (I): C 178.096 178.096 178.583 -0.487 RESID 58 (I): CA 65.212 65.212 63.835 1.377 RESID 58 (I): CB 37.318 37.318 36.243 1.075 RESID 58 (I): H 7.784 7.784 8.560 -0.776 RESID 59 (H): N 117.644 117.644 120.044 -2.400 RESID 59 (H): HA 4.147 4.147 4.739 -0.592 RESID 59 (H): C 177.576 177.576 177.762 -0.186 RESID 59 (H): CA 60.495 60.495 60.747 -0.252 RESID 59 (H): CB 30.279 30.279 30.540 -0.261 RESID 59 (H): H 8.350 8.350 8.544 -0.194 RESID 60 (R): N 118.248 118.248 119.378 -1.130 RESID 60 (R): HA 4.046 4.046 3.888 0.158 RESID 60 (R): C 179.642 179.642 178.745 0.897 RESID 60 (R): CA 59.946 59.946 59.807 0.139 RESID 60 (R): CB 30.307 30.307 30.120 0.186 RESID 60 (R): H 7.776 7.776 8.117 -0.342 RESID 61 (Q): N 119.475 119.475 118.440 1.035 RESID 61 (Q): HA 4.066 4.066 4.120 -0.054 RESID 61 (Q): C 178.650 178.650 178.712 -0.062 RESID 61 (Q): CA 59.025 59.025 58.966 0.059 RESID 61 (Q): CB 28.152 28.152 28.884 -0.732 RESID 61 (Q): H 8.460 8.460 7.684 0.776 RESID 62 (L): N 117.882 117.882 119.814 -1.932 RESID 62 (L): HA 4.128 4.128 4.352 -0.224 RESID 62 (L): C 179.260 179.260 178.934 0.326 RESID 62 (L): CA 57.995 57.995 57.091 0.904 RESID 62 (L): CB 41.631 41.631 41.415 0.216 RESID 62 (L): H 8.742 8.742 8.599 0.143 RESID 63 (N): N 117.409 117.409 118.697 -1.288 RESID 63 (N): HA 4.230 4.230 3.943 0.287 RESID 63 (N): C 178.050 178.050 177.484 0.566 RESID 63 (N): CA 56.665 56.665 56.577 0.088 RESID 63 (N): CB 38.678 38.678 38.496 0.182 RESID 63 (N): H 8.279 8.279 8.550 -0.271 RESID 64 (R): N 119.753 119.753 118.970 0.783 RESID 64 (R): HA 4.042 4.042 4.058 -0.016 RESID 64 (R): C 178.914 178.914 178.789 0.125 RESID 64 (R): CA 58.860 58.860 58.449 0.411 RESID 64 (R): CB 29.769 29.769 29.759 0.010 RESID 64 (R): H 7.784 7.784 7.861 -0.077 RESID 65 (L): N 120.009 120.009 118.917 1.092 RESID 65 (L): HA 3.939 3.939 4.055 -0.116 RESID 65 (L): C 178.481 178.481 178.744 -0.263 RESID 65 (L): CA 58.307 58.307 57.492 0.815 RESID 65 (L): CB 42.457 42.457 41.684 0.773 RESID 65 (L): H 7.779 7.779 7.547 0.232 RESID 66 (F): N 118.503 118.503 120.305 -1.802 RESID 66 (F): HA 3.975 3.975 4.518 -0.543 RESID 66 (F): C 178.269 178.269 176.113 2.156 RESID 66 (F): CA 60.837 60.837 60.032 0.805 RESID 66 (F): CB 38.751 38.751 39.060 -0.309 RESID 66 (F): H 8.287 8.287 7.790 0.497 RESID 67 (A): N 119.206 119.206 119.351 -0.145 RESID 67 (A): HA 3.899 3.899 4.043 -0.144 RESID 67 (A): C 178.876 178.876 179.009 -0.133 RESID 67 (A): CA 53.658 53.658 53.708 -0.050 RESID 67 (A): CB 18.041 18.041 18.608 -0.567 RESID 67 (A): H 7.902 7.902 7.692 0.210 RESID 68 (Q): N 115.534 115.534 117.374 -1.840 RESID 68 (Q): HA 4.115 4.115 4.284 -0.169 RESID 68 (Q): C 177.274 177.274 177.006 0.268 RESID 68 (Q): CA 56.396 56.396 55.976 0.420 RESID 68 (Q): CB 28.841 28.841 29.889 -1.048 RESID 68 (Q): H 7.572 7.572 7.605 -0.033 RESID 69 (G): N 106.861 106.861 105.110 1.751 RESID 69 (G): C 173.690 173.690 173.246 0.444 RESID 69 (G): CA 43.887 43.887 45.217 -1.330 RESID 69 (G): H 7.486 7.486 7.986 -0.500 RESID 70 (M): N 119.355 119.355 122.751 -3.396 RESID 70 (M): HA 4.117 4.117 4.214 -0.097 RESID 70 (M): C 177.743 177.743 176.722 1.021 RESID 70 (M): CA 57.396 57.396 58.974 -1.578 RESID 70 (M): CB 30.638 30.638 32.858 -2.220 RESID 70 (M): H 8.245 8.245 8.604 -0.359 RESID 71 (A): N 120.691 120.691 121.639 -0.948 RESID 71 (A): HA 4.063 4.063 4.196 -0.133 RESID 71 (A): C 181.027 181.027 179.505 1.522 RESID 71 (A): CA 55.642 55.642 54.944 0.698 RESID 71 (A): CB 17.565 17.565 17.775 -0.210 RESID 71 (A): H 8.624 8.624 8.384 0.240 RESID 72 (T): N 116.354 116.354 115.943 0.411 RESID 72 (T): HA 3.825 3.825 4.064 -0.239 RESID 72 (T): C 174.861 174.861 175.987 -1.126 RESID 72 (T): CA 66.992 66.992 67.384 -0.392 RESID 72 (T): CB 68.355 68.355 68.580 -0.225 RESID 72 (T): H 7.525 7.525 7.903 -0.378 RESID 73 (W): N 122.292 122.292 123.002 -0.710 RESID 73 (W): HA 4.331 4.331 4.152 0.179 RESID 73 (W): C 176.757 176.757 177.413 -0.656 RESID 73 (W): CA 60.559 60.559 61.353 -0.794 RESID 73 (W): CB 30.356 30.356 29.734 0.622 RESID 73 (W): H 8.090 8.090 8.334 -0.244 RESID 74 (K): N 115.768 115.768 118.235 -2.467 RESID 74 (K): HA 3.739 3.739 3.869 -0.130 RESID 74 (K): C 178.957 178.957 179.471 -0.514 RESID 74 (K): CA 60.433 60.433 60.126 0.307 RESID 74 (K): CB 32.322 32.322 32.236 0.086 RESID 74 (K): H 9.001 9.001 7.830 1.171 RESID 75 (S): N 115.378 115.378 115.334 0.044 RESID 75 (S): HA 4.211 4.211 4.311 -0.100 RESID 75 (S): C 175.465 175.465 176.278 -0.813 RESID 75 (S): CA 61.999 61.999 61.559 0.441 RESID 75 (S): CB 63.160 63.160 63.173 -0.013 RESID 75 (S): H 7.604 7.604 8.194 -0.590 RESID 76 (F): N 121.707 121.707 124.424 -2.717 RESID 76 (F): HA 4.016 4.016 4.158 -0.142 RESID 76 (F): C 175.983 175.983 177.175 -1.192 RESID 76 (F): CA 61.482 61.482 61.122 0.360 RESID 76 (F): CB 38.279 38.279 38.852 -0.573 RESID 76 (F): H 8.200 8.200 8.458 -0.258 RESID 77 (I): N 117.448 117.448 118.454 -1.006 RESID 77 (I): HA 3.331 3.331 3.465 -0.134 RESID 77 (I): C 177.919 177.919 178.021 -0.102 RESID 77 (I): CA 60.494 60.494 63.579 -3.085 RESID 77 (I): CB 34.722 34.722 36.020 -1.298 RESID 77 (I): H 8.193 8.193 8.563 -0.370 RESID 78 (N): N 119.831 119.831 119.563 0.268 RESID 78 (N): HA 4.218 4.218 4.389 -0.171 RESID 78 (N): C 177.228 177.228 177.513 -0.285 RESID 78 (N): CA 57.791 57.791 56.956 0.835 RESID 78 (N): CB 39.304 39.304 38.472 0.832 RESID 78 (N): H 8.224 8.224 7.739 0.485 RESID 79 (D): N 119.402 119.402 121.571 -2.169 RESID 79 (D): HA 4.489 4.489 4.516 -0.027 RESID 79 (D): C 177.600 177.600 178.582 -0.982 RESID 79 (D): CA 57.575 57.575 57.047 0.528 RESID 79 (D): CB 39.917 39.917 40.548 -0.631 RESID 79 (D): H 8.028 8.028 7.722 0.306 RESID 80 (L): N 122.293 122.293 121.765 0.528 RESID 80 (L): HA 3.488 3.488 3.624 -0.136 RESID 80 (L): C 178.561 178.561 178.589 -0.028 RESID 80 (L): CA 59.332 59.332 58.407 0.925 RESID 80 (L): CB 42.380 42.380 41.234 1.146 RESID 80 (L): H 8.491 8.491 8.338 0.153 RESID 81 (C): N 114.479 114.479 115.517 -1.038 RESID 81 (C): HA 3.931 3.931 4.033 -0.102 RESID 81 (C): C 176.754 176.754 177.234 -0.480 RESID 81 (C): CA 63.543 63.543 63.897 -0.354 RESID 81 (C): CB 26.657 26.657 26.834 -0.177 RESID 81 (C): H 8.169 8.169 8.222 -0.053 RESID 82 (F): N 115.964 115.964 120.776 -4.812 RESID 82 (F): HA 4.322 4.322 4.207 0.115 RESID 82 (F): C 178.485 178.485 175.972 2.513 RESID 82 (F): CA 60.876 60.876 60.895 -0.019 RESID 82 (F): CB 39.831 39.831 39.713 0.118 RESID 82 (F): H 7.863 7.863 7.683 0.180 RESID 83 (E): N 116.314 116.314 116.681 -0.367 RESID 83 (E): HA 4.045 4.045 3.991 0.054 RESID 83 (E): C 177.877 177.877 178.419 -0.542 RESID 83 (E): CA 58.745 58.745 58.099 0.646 RESID 83 (E): CB 30.278 30.278 30.230 0.048 RESID 83 (E): H 9.049 9.049 8.574 0.475 RESID 84 (L): N 116.042 116.042 117.616 -1.574 RESID 84 (L): HA 4.237 4.237 3.812 0.425 RESID 84 (L): C 175.868 175.868 177.306 -1.438 RESID 84 (L): CA 53.657 53.657 56.588 -2.931 RESID 84 (L): CB 40.104 40.104 42.233 -2.128 RESID 84 (L): H 7.713 7.713 7.367 0.346 RESID 85 (D): N 116.940 116.940 114.416 2.524 RESID 85 (D): HA 4.250 4.250 4.449 -0.199 RESID 85 (D): C 174.424 174.424 175.146 -0.722 RESID 85 (D): CA 54.685 54.685 53.717 0.968 RESID 85 (D): CB 38.821 38.821 41.626 -2.805 RESID 85 (D): H 7.164 7.164 7.530 -0.366 RESID 87 (P): HA 4.406 4.406 4.378 0.028 RESID 87 (P): C 177.572 177.572 177.457 0.115 RESID 87 (P): CA 63.159 63.159 63.758 -0.598 RESID 87 (P): CB 32.260 32.260 31.647 0.613 RESID 88 (L): N 122.410 122.410 120.998 1.412 RESID 88 (L): HA 3.931 3.931 4.226 -0.295 RESID 88 (L): C 179.214 179.214 177.015 2.199 RESID 88 (L): CA 57.281 57.281 56.327 0.954 RESID 88 (L): CB 41.080 41.080 41.379 -0.299 RESID 88 (L): H 8.271 8.271 8.188 0.083 RESID 91 (E): N 121.224 121.224 121.264 -0.040 RESID 91 (E): HA 3.537 3.537 4.156 -0.619 RESID 91 (E): C 176.926 176.926 178.107 -1.181 RESID 91 (E): CA 61.079 61.079 59.138 1.941 RESID 91 (E): CB 29.485 29.485 29.611 -0.126 RESID 91 (E): H 7.775 7.775 8.795 -1.020 RESID 92 (I): N 115.836 115.836 121.489 -5.653 RESID 92 (I): HA 3.910 3.910 3.979 -0.069 RESID 92 (I): C 177.704 177.704 175.825 1.879 RESID 92 (I): CA 66.030 66.030 65.394 0.636 RESID 92 (I): CB 34.451 34.451 34.464 -0.013 RESID 92 (I): H 8.259 8.259 8.515 -0.256 RESID 93 (P): HA 4.117 4.117 4.397 -0.280 RESID 93 (P): C 178.653 178.653 178.647 0.006 RESID 93 (P): CA 66.003 66.003 66.025 -0.022 RESID 93 (P): CB 31.136 31.136 31.307 -0.171 RESID 94 (L): N 114.952 114.952 115.617 -0.665 RESID 94 (L): HA 4.126 4.126 4.349 -0.223 RESID 94 (L): C 180.119 180.119 179.511 0.608 RESID 94 (L): CA 57.785 57.785 57.005 0.780 RESID 94 (L): CB 42.760 42.760 41.301 1.459 RESID 94 (L): H 7.657 7.657 7.862 -0.205 RESID 95 (V): N 119.986 119.986 119.214 0.772 RESID 95 (V): HA 4.008 4.008 4.235 -0.227 RESID 95 (V): C 177.559 177.559 177.954 -0.395 RESID 95 (V): CA 66.666 66.666 66.406 0.260 RESID 95 (V): CB 31.714 31.714 31.550 0.164 RESID 95 (V): H 8.873 8.873 8.100 0.773 RESID 96 (S): N 111.863 111.863 113.271 -1.408 RESID 96 (S): HA 4.598 4.598 4.393 0.205 RESID 96 (S): C 175.113 175.113 175.538 -0.425 RESID 96 (S): CA 59.163 59.163 58.087 1.076 RESID 96 (S): CB 63.552 63.552 62.705 0.847 RESID 96 (S): H 7.823 7.823 8.011 -0.188 RESID 97 (I): N 120.300 120.300 122.049 -1.749 RESID 97 (I): HA 3.819 3.819 4.268 -0.449 RESID 97 (I): C 174.601 174.601 175.299 -0.698 RESID 97 (I): CA 63.804 63.804 62.749 1.055 RESID 97 (I): CB 39.059 39.059 38.548 0.511 RESID 97 (I): H 7.014 7.014 7.291 -0.277 RESID 98 (W): N 120.222 120.222 116.182 4.040 RESID 98 (W): HA 4.062 4.062 4.703 -0.641 RESID 98 (W): C 176.502 176.502 174.081 2.421 RESID 98 (W): CA 57.790 57.790 55.544 2.246 RESID 98 (W): CB 28.963 28.963 30.181 -1.218 RESID 98 (W): H 7.651 7.651 7.143 0.508 RESID 99 (G): N 109.003 109.003 108.241 0.762 RESID 99 (G): C 170.846 170.846 172.206 -1.360 RESID 99 (G): CA 44.637 44.637 45.942 -1.305 RESID 99 (G): H 7.240 7.240 8.063 -0.823 RESID 100 (P): HA 4.299 4.299 4.492 -0.193 RESID 100 (P): C 176.200 176.200 176.699 -0.499 RESID 100 (P): CA 63.004 63.004 63.554 -0.550 RESID 100 (P): CB 31.808 31.808 31.065 0.743 N HA C CA CB H RESID 3 (L): -2.988 -0.120 -0.049 0.062 -0.252 -0.478 RESID 4 (G): 1.663 ----- -0.336 0.538 ----- 0.280 RESID 5 (S): -3.491 -0.194 0.119 0.265 0.013 -0.203 RESID 6 (M): -3.614 0.105 -0.381 -0.647 0.108 -0.636 RESID 7 (D): 1.633 -0.274 -0.763 -1.290 1.508 -0.511 RESID 8 (A): 1.611 -0.162 -0.246 -0.344 0.468 0.686 RESID 9 (E): -1.402 0.049 -1.480 -1.058 1.369 0.254 RESID 10 (S): -0.832 -0.041 -0.281 -1.205 0.139 0.209 RESID 11 (I): 1.726 -0.160 -0.597 -0.181 0.050 0.213 RESID 12 (R): 3.261 -0.426 0.774 2.746 0.041 0.444 RESID 13 (L): -0.966 0.117 1.658 -0.607 -0.064 0.432 RESID 16 (E): 0.327 -0.085 0.011 -0.423 0.175 -0.464 RESID 17 (N): -0.800 -0.018 -0.249 -0.955 -0.123 0.517 RESID 18 (L): 2.615 -0.035 -0.215 -0.069 0.003 -0.306 RESID 19 (W): -2.329 0.023 -0.155 0.273 -0.601 -0.399 RESID 20 (A): -2.441 0.200 1.136 -0.007 0.162 -0.659 RESID 21 (W): -0.972 -0.388 -0.169 2.374 -1.247 0.267 RESID 22 (L): 0.832 -0.093 -0.390 -0.201 0.267 0.127 RESID 23 (V): -0.571 0.102 0.617 0.256 0.125 0.073 RESID 24 (R): 1.334 -0.111 0.714 1.686 0.400 0.256 RESID 25 (L): 1.234 -0.210 0.752 0.594 0.159 -0.170 RESID 26 (L): 0.229 -0.142 -0.013 0.147 0.214 -0.284 RESID 27 (S): 1.391 -0.219 -0.199 1.167 -0.353 0.426 RESID 28 (K): -0.043 0.039 -0.387 -0.271 0.145 -0.328 RESID 29 (N): 1.104 0.009 -1.915 0.834 1.636 -0.089 RESID 30 (P): ----- -0.005 1.159 0.922 -0.680 ----- RESID 31 (E): 0.866 -0.034 0.648 0.262 -0.765 -0.091 RESID 32 (W): 0.230 -0.368 0.203 0.834 -0.519 0.388 RESID 33 (L): -4.163 0.234 -0.638 0.190 -0.161 -0.303 RESID 34 (S): -1.877 -0.002 -0.298 0.299 0.325 -0.077 RESID 35 (A): -3.250 -0.029 0.945 -0.090 -0.423 -0.222 RESID 36 (K): 0.665 -0.261 0.357 -1.200 -1.400 0.515 RESID 37 (L): -0.643 -0.192 -0.306 0.222 -0.243 0.102 RESID 38 (R): -2.558 -0.063 -0.128 -0.662 -0.132 -0.505 RESID 39 (S): -1.802 -0.018 0.161 -0.304 0.389 -0.019 RESID 40 (F): -1.620 0.164 -0.083 -0.699 1.978 0.192 RESID 41 (L): -0.031 0.117 -0.686 -0.420 -0.215 -0.048 RESID 42 (P): ----- -0.262 1.278 -0.411 -0.613 ----- RESID 43 (T): 1.253 -0.201 0.011 2.360 1.561 -0.133 RESID 44 (M): 1.396 -0.040 0.019 0.783 1.947 0.374 RESID 45 (D): -4.820 -0.079 -0.180 -0.468 2.199 -0.097 RESID 46 (L): 4.129 -0.357 -0.529 0.320 -0.096 0.407 RESID 47 (D): 2.511 -0.100 -0.198 0.542 -0.286 -0.146 RESID 48 (C): -2.368 -0.010 0.066 0.015 2.197 0.051 RESID 49 (S): -2.967 -0.231 -0.819 2.078 1.427 -0.015 RESID 50 (Y): -2.585 -0.193 -1.247 -0.286 0.350 0.279 RESID 51 (E): 4.092 -0.320 0.146 1.106 -1.571 0.223 RESID 52 (P): ----- -0.235 -1.729 1.007 -0.498 ----- RESID 53 (S): -5.514 -0.062 -0.095 0.059 2.500 -0.776 RESID 54 (N): -1.410 0.104 -0.742 -0.977 1.027 -0.330 RESID 55 (P): ----- -0.131 -0.788 -0.584 0.395 ----- RESID 56 (E): 0.562 -0.284 0.351 0.113 0.057 -0.595 RESID 57 (V): -0.351 -0.393 -0.421 0.147 0.520 0.161 RESID 58 (I): 0.227 -0.290 -0.487 1.377 1.075 -0.776 RESID 59 (H): -2.400 -0.592 -0.186 -0.252 -0.261 -0.194 RESID 60 (R): -1.130 0.158 0.897 0.139 0.186 -0.342 RESID 61 (Q): 1.035 -0.054 -0.062 0.059 -0.732 0.776 RESID 62 (L): -1.932 -0.224 0.326 0.904 0.216 0.143 RESID 63 (N): -1.288 0.287 0.566 0.088 0.182 -0.271 RESID 64 (R): 0.783 -0.016 0.125 0.411 0.010 -0.077 RESID 65 (L): 1.092 -0.116 -0.263 0.815 0.773 0.232 RESID 66 (F): -1.802 -0.543 2.156 0.805 -0.309 0.497 RESID 67 (A): -0.145 -0.144 -0.133 -0.050 -0.567 0.210 RESID 68 (Q): -1.840 -0.169 0.268 0.420 -1.048 -0.033 RESID 69 (G): 1.751 ----- 0.444 -1.330 ----- -0.500 RESID 70 (M): -3.396 -0.097 1.021 -1.578 -2.220 -0.359 RESID 71 (A): -0.948 -0.133 1.522 0.698 -0.210 0.240 RESID 72 (T): 0.411 -0.239 -1.126 -0.392 -0.225 -0.378 RESID 73 (W): -0.710 0.179 -0.656 -0.794 0.622 -0.244 RESID 74 (K): -2.467 -0.130 -0.514 0.307 0.086 1.171 RESID 75 (S): 0.044 -0.100 -0.813 0.441 -0.013 -0.590 RESID 76 (F): -2.717 -0.142 -1.192 0.360 -0.573 -0.258 RESID 77 (I): -1.006 -0.134 -0.102 -3.085 -1.298 -0.370 RESID 78 (N): 0.268 -0.171 -0.285 0.835 0.832 0.485 RESID 79 (D): -2.169 -0.027 -0.982 0.528 -0.631 0.306 RESID 80 (L): 0.528 -0.136 -0.028 0.925 1.146 0.153 RESID 81 (C): -1.038 -0.102 -0.480 -0.354 -0.177 -0.053 RESID 82 (F): -4.812 0.115 2.513 -0.019 0.118 0.180 RESID 83 (E): -0.367 0.054 -0.542 0.646 0.048 0.475 RESID 84 (L): -1.574 0.425 -1.438 -2.931 -2.128 0.346 RESID 85 (D): 2.524 -0.199 -0.722 0.968 -2.805 -0.366 RESID 87 (P): ----- 0.028 0.115 -0.598 0.613 ----- RESID 88 (L): 1.412 -0.295 2.199 0.954 -0.299 0.083 RESID 91 (E): -0.040 -0.619 -1.181 1.941 -0.126 -1.020 RESID 92 (I): -5.653 -0.069 1.879 0.636 -0.013 -0.256 RESID 93 (P): ----- -0.280 0.006 -0.022 -0.171 ----- RESID 94 (L): -0.665 -0.223 0.608 0.780 1.459 -0.205 RESID 95 (V): 0.772 -0.227 -0.395 0.260 0.164 0.773 RESID 96 (S): -1.408 0.205 -0.425 1.076 0.847 -0.188 RESID 97 (I): -1.749 -0.449 -0.698 1.055 0.511 -0.277 RESID 98 (W): 4.040 -0.641 2.421 2.246 -1.218 0.508 RESID 99 (G): 0.762 ----- -1.360 -1.305 ----- -0.823 RESID 100 (P): ----- -0.193 -0.499 -0.550 0.743 ----- DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 86 Average Difference: 0.551 +/- 2.100 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 97 Average Difference: 0.113 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 94 Average Difference: 0.027 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 94 Average Difference: -0.157 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 91 Average Difference: -0.099 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 86 Average Difference: 0.023 +/- 0.409 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.660 -0.250 RESID 2 (P): C 176.929 176.929 176.678 0.251 RESID 2 (P): CA 63.141 63.141 63.670 -0.529 RESID 2 (P): CB 32.234 32.234 32.180 0.054 RESID 3 (L): N 121.746 121.746 119.254 2.492 RESID 3 (L): HA 4.277 4.277 4.494 -0.217 RESID 3 (L): C 177.789 177.789 177.367 0.422 RESID 3 (L): CA 55.367 55.367 54.833 0.534 RESID 3 (L): CB 42.157 42.157 42.126 0.031 RESID 3 (L): H 8.420 8.420 7.818 0.602 RESID 4 (G): N 109.400 109.400 108.288 1.112 RESID 4 (G): C 174.208 174.208 174.233 -0.025 RESID 4 (G): CA 45.255 45.255 44.660 0.595 RESID 4 (G): H 8.326 8.326 7.814 0.512 RESID 5 (S): N 115.339 115.339 116.480 -1.141 RESID 5 (S): HA 4.363 4.363 4.222 0.141 RESID 5 (S): C 174.549 174.549 174.421 0.128 RESID 5 (S): CA 58.443 58.443 59.158 -0.716 RESID 5 (S): CB 63.773 63.773 63.496 0.277 RESID 5 (S): H 8.098 8.098 8.422 -0.324 RESID 6 (M): N 121.404 121.404 122.662 -1.258 RESID 6 (M): HA 4.427 4.427 4.643 -0.216 RESID 6 (M): C 175.724 175.724 174.775 0.949 RESID 6 (M): CA 55.612 55.612 55.031 0.581 RESID 6 (M): CB 32.874 32.874 30.992 1.882 RESID 6 (M): H 8.326 8.326 8.471 -0.145 RESID 7 (D): N 120.769 120.769 124.249 -3.480 RESID 7 (D): HA 4.517 4.517 4.922 -0.405 RESID 7 (D): C 176.111 176.111 176.372 -0.261 RESID 7 (D): CA 54.136 54.136 54.906 -0.770 RESID 7 (D): CB 41.285 41.285 42.035 -0.750 RESID 7 (D): H 8.114 8.114 8.503 -0.389 RESID 8 (A): N 123.543 123.543 122.120 1.423 RESID 8 (A): HA 4.059 4.059 4.211 -0.152 RESID 8 (A): C 178.788 178.788 178.487 0.301 RESID 8 (A): CA 53.931 53.931 54.527 -0.596 RESID 8 (A): CB 18.927 18.927 18.794 0.133 RESID 8 (A): H 8.248 8.248 8.545 -0.297 RESID 9 (E): N 118.034 118.034 118.420 -0.386 RESID 9 (E): HA 4.126 4.126 4.036 0.090 RESID 9 (E): C 177.485 177.485 178.835 -1.350 RESID 9 (E): CA 57.840 57.840 59.077 -1.237 RESID 9 (E): CB 29.602 29.602 28.173 1.429 RESID 9 (E): H 8.255 8.255 8.663 -0.408 RESID 10 (S): N 115.260 115.260 115.570 -0.310 RESID 10 (S): HA 4.232 4.232 4.228 0.004 RESID 10 (S): C 175.552 175.552 175.892 -0.340 RESID 10 (S): CA 60.015 60.015 61.696 -1.681 RESID 10 (S): CB 63.225 63.225 62.970 0.255 RESID 10 (S): H 7.992 7.992 7.576 0.416 RESID 11 (I): N 121.199 121.199 119.706 1.493 RESID 11 (I): HA 3.890 3.890 4.050 -0.160 RESID 11 (I): C 176.411 176.411 177.428 -1.017 RESID 11 (I): CA 62.750 62.750 63.714 -0.964 RESID 11 (I): CB 38.273 38.273 38.190 0.083 RESID 11 (I): H 7.729 7.729 7.480 0.249 RESID 12 (R): N 121.248 121.248 117.789 3.459 RESID 12 (R): HA 4.113 4.113 4.333 -0.220 RESID 12 (R): C 176.970 176.970 176.623 0.347 RESID 12 (R): CA 57.077 57.077 55.878 1.199 RESID 12 (R): CB 30.496 30.496 30.852 -0.356 RESID 12 (R): H 7.853 7.853 8.098 -0.245 RESID 13 (L): N 120.701 120.701 119.965 0.736 RESID 13 (L): HA 4.218 4.218 4.144 0.074 RESID 13 (L): C 177.620 177.620 176.800 0.820 RESID 13 (L): CA 55.297 55.297 55.025 0.272 RESID 13 (L): CB 42.174 42.174 40.768 1.406 RESID 13 (L): H 8.020 8.020 7.896 0.124 RESID 16 (E): N 120.417 120.417 118.701 1.716 RESID 16 (E): HA 4.125 4.125 4.113 0.012 RESID 16 (E): C 178.929 178.929 178.883 0.046 RESID 16 (E): CA 59.605 59.605 60.229 -0.624 RESID 16 (E): CB 29.391 29.391 29.419 -0.028 RESID 16 (E): H 8.465 8.465 8.935 -0.470 RESID 17 (N): N 118.855 118.855 118.597 0.258 RESID 17 (N): HA 4.619 4.619 4.525 0.094 RESID 17 (N): C 177.835 177.835 177.620 0.215 RESID 17 (N): CA 55.538 55.538 56.321 -0.783 RESID 17 (N): CB 38.211 38.211 38.502 -0.291 RESID 17 (N): H 8.428 8.428 8.145 0.283 RESID 18 (L): N 123.972 123.972 122.014 1.958 RESID 18 (L): HA 4.220 4.220 4.325 -0.105 RESID 18 (L): C 178.248 178.248 178.290 -0.042 RESID 18 (L): CA 57.885 57.885 57.987 -0.102 RESID 18 (L): CB 41.697 41.697 41.354 0.343 RESID 18 (L): H 8.208 8.208 7.762 0.446 RESID 19 (W): N 119.362 119.362 121.135 -1.773 RESID 19 (W): HA 4.166 4.166 4.341 -0.175 RESID 19 (W): C 177.617 177.617 177.631 -0.014 RESID 19 (W): CA 60.896 60.896 60.179 0.717 RESID 19 (W): CB 29.427 29.427 30.039 -0.612 RESID 19 (W): H 8.316 8.316 8.200 0.116 RESID 20 (A): N 118.581 118.581 122.297 -3.716 RESID 20 (A): HA 4.050 4.050 3.773 0.277 RESID 20 (A): C 180.422 180.422 178.993 1.429 RESID 20 (A): CA 55.164 55.164 55.184 -0.020 RESID 20 (A): CB 18.040 18.040 17.800 0.240 RESID 20 (A): H 7.957 7.957 8.520 -0.563 RESID 21 (W): N 119.753 119.753 120.387 -0.634 RESID 21 (W): HA 3.893 3.893 4.209 -0.316 RESID 21 (W): C 177.494 177.494 177.721 -0.227 RESID 21 (W): CA 62.098 62.098 60.102 1.996 RESID 21 (W): CB 28.643 28.643 29.680 -1.036 RESID 21 (W): H 8.043 8.043 8.619 -0.576 RESID 22 (L): N 122.136 122.136 120.332 1.804 RESID 22 (L): HA 3.439 3.439 3.558 -0.119 RESID 22 (L): C 178.075 178.075 178.403 -0.328 RESID 22 (L): CA 57.755 57.755 57.905 -0.150 RESID 22 (L): CB 41.970 41.970 41.480 0.490 RESID 22 (L): H 8.553 8.553 7.459 1.094 RESID 23 (V): N 118.034 118.034 118.754 -0.720 RESID 23 (V): HA 3.313 3.313 3.312 0.001 RESID 23 (V): C 178.401 178.401 178.079 0.322 RESID 23 (V): CA 67.124 67.124 66.805 0.319 RESID 23 (V): CB 31.300 31.300 31.009 0.291 RESID 23 (V): H 8.341 8.341 7.769 0.572 RESID 24 (R): N 120.377 120.377 118.140 2.237 RESID 24 (R): HA 3.814 3.814 3.979 -0.165 RESID 24 (R): C 179.205 179.205 178.742 0.463 RESID 24 (R): CA 60.104 60.104 57.728 2.376 RESID 24 (R): CB 30.036 30.036 29.786 0.250 RESID 24 (R): H 7.856 7.856 8.156 -0.300 RESID 25 (L): N 121.668 121.668 120.776 0.892 RESID 25 (L): HA 3.663 3.663 3.916 -0.253 RESID 25 (L): C 179.943 179.943 179.098 0.845 RESID 25 (L): CA 58.048 58.048 57.309 0.739 RESID 25 (L): CB 41.028 41.028 40.750 0.278 RESID 25 (L): H 7.838 7.838 7.915 -0.077 RESID 26 (L): N 118.308 118.308 117.685 0.623 RESID 26 (L): HA 3.911 3.911 4.088 -0.177 RESID 26 (L): C 179.471 179.471 179.421 0.050 RESID 26 (L): CA 57.473 57.473 57.307 0.166 RESID 26 (L): CB 41.029 41.029 41.013 0.016 RESID 26 (L): H 8.247 8.247 8.018 0.229 RESID 27 (S): N 115.768 115.768 113.924 1.844 RESID 27 (S): HA 4.020 4.020 4.238 -0.218 RESID 27 (S): C 174.990 174.990 175.116 -0.126 RESID 27 (S): CA 61.755 61.755 60.278 1.477 RESID 27 (S): CB 62.755 62.755 63.041 -0.286 RESID 27 (S): H 8.436 8.436 7.800 0.636 RESID 28 (K): N 117.644 117.644 117.548 0.096 RESID 28 (K): HA 4.314 4.314 4.317 -0.003 RESID 28 (K): C 175.979 175.979 176.153 -0.174 RESID 28 (K): CA 56.187 56.187 56.254 -0.067 RESID 28 (K): CB 32.791 32.791 32.492 0.299 RESID 28 (K): H 7.014 7.014 7.213 -0.199 RESID 29 (N): N 118.347 118.347 117.995 0.352 RESID 29 (N): HA 5.282 5.282 5.196 0.086 RESID 29 (N): C 171.835 171.835 173.311 -1.476 RESID 29 (N): CA 52.325 52.325 51.403 0.922 RESID 29 (N): CB 41.626 41.626 39.044 2.582 RESID 29 (N): H 7.611 7.611 7.732 -0.121 RESID 30 (P): HA 4.451 4.451 4.506 -0.055 RESID 30 (P): C 179.560 179.560 178.126 1.434 RESID 30 (P): CA 65.869 65.869 64.992 0.877 RESID 30 (P): CB 31.402 31.402 31.992 -0.590 RESID 31 (E): N 119.636 119.636 117.817 1.819 RESID 31 (E): HA 4.126 4.126 4.208 -0.082 RESID 31 (E): C 179.253 179.253 178.842 0.411 RESID 31 (E): CA 59.672 59.672 59.719 -0.047 RESID 31 (E): CB 28.365 28.365 28.964 -0.599 RESID 31 (E): H 8.593 8.593 8.994 -0.401 RESID 32 (W): N 122.293 122.293 122.359 -0.066 RESID 32 (W): HA 4.033 4.033 4.428 -0.395 RESID 32 (W): C 178.055 178.055 178.007 0.048 RESID 32 (W): CA 61.856 61.856 61.178 0.677 RESID 32 (W): CB 29.116 29.116 29.596 -0.481 RESID 32 (W): H 7.933 7.933 7.541 0.392 RESID 33 (L): N 117.409 117.409 121.748 -4.339 RESID 33 (L): HA 3.890 3.890 3.675 0.215 RESID 33 (L): C 177.934 177.934 178.527 -0.593 RESID 33 (L): CA 58.178 58.178 57.989 0.189 RESID 33 (L): CB 41.558 41.558 41.705 -0.147 RESID 33 (L): H 8.012 8.012 8.564 -0.552 RESID 34 (S): N 113.257 113.257 114.912 -1.655 RESID 34 (S): HA 3.975 3.975 3.977 -0.002 RESID 34 (S): C 176.363 176.363 176.508 -0.145 RESID 34 (S): CA 62.194 62.194 61.809 0.385 RESID 34 (S): CB 62.739 62.739 62.453 0.286 RESID 34 (S): H 8.335 8.335 8.220 0.115 RESID 35 (A): N 121.511 121.511 124.806 -3.295 RESID 35 (A): HA 3.957 3.957 3.985 -0.028 RESID 35 (A): C 180.728 180.728 180.011 0.717 RESID 35 (A): CA 54.889 54.889 54.882 0.007 RESID 35 (A): CB 17.775 17.775 18.163 -0.388 RESID 35 (A): H 7.391 7.391 7.448 -0.057 RESID 36 (K): N 118.386 118.386 118.466 -0.080 RESID 36 (K): HA 3.834 3.834 3.976 -0.142 RESID 36 (K): C 179.578 179.578 179.396 0.182 RESID 36 (K): CA 56.597 56.597 58.246 -1.649 RESID 36 (K): CB 30.483 30.483 32.081 -1.597 RESID 36 (K): H 7.823 7.823 7.399 0.424 RESID 37 (L): N 119.480 119.480 119.939 -0.459 RESID 37 (L): HA 3.890 3.890 4.078 -0.188 RESID 37 (L): C 178.529 178.529 178.520 0.009 RESID 37 (L): CA 58.647 58.647 58.193 0.454 RESID 37 (L): CB 41.148 41.148 41.277 -0.129 RESID 37 (L): H 8.725 8.725 8.664 0.061 RESID 38 (R): N 115.612 115.612 117.198 -1.586 RESID 38 (R): HA 3.997 3.997 4.002 -0.005 RESID 38 (R): C 177.661 177.661 177.923 -0.262 RESID 38 (R): CA 58.512 58.512 59.134 -0.622 RESID 38 (R): CB 29.935 29.935 29.917 0.018 RESID 38 (R): H 7.446 7.446 7.761 -0.315 RESID 39 (S): N 111.883 111.883 113.008 -1.125 RESID 39 (S): HA 4.160 4.160 4.210 -0.050 RESID 39 (S): C 175.401 175.401 175.232 0.169 RESID 39 (S): CA 60.359 60.359 60.368 -0.009 RESID 39 (S): CB 63.228 63.228 63.083 0.145 RESID 39 (S): H 7.353 7.353 7.616 -0.263 RESID 40 (F): N 117.136 117.136 118.341 -1.205 RESID 40 (F): HA 4.614 4.614 4.416 0.198 RESID 40 (F): C 175.852 175.852 175.936 -0.084 RESID 40 (F): CA 59.710 59.710 59.796 -0.086 RESID 40 (F): CB 41.694 41.694 39.335 2.359 RESID 40 (F): H 7.792 7.792 7.102 0.690 RESID 41 (L): N 119.050 119.050 119.364 -0.314 RESID 41 (L): HA 4.877 4.877 4.558 0.319 RESID 41 (L): C 174.510 174.510 176.301 -1.791 RESID 41 (L): CA 52.092 52.092 53.025 -0.933 RESID 41 (L): CB 42.037 42.037 41.978 0.059 RESID 41 (L): H 8.114 8.114 8.221 -0.107 RESID 42 (P): HA 4.302 4.302 4.480 -0.178 RESID 42 (P): C 177.620 177.620 177.280 0.340 RESID 42 (P): CA 63.771 63.771 64.187 -0.416 RESID 42 (P): CB 31.681 31.681 32.202 -0.521 RESID 43 (T): N 109.752 109.752 111.783 -2.031 RESID 43 (T): HA 4.256 4.256 4.416 -0.160 RESID 43 (T): C 174.467 174.467 173.780 0.687 RESID 43 (T): CA 61.657 61.657 59.950 1.707 RESID 43 (T): CB 69.450 69.450 68.120 1.330 RESID 43 (T): H 7.671 7.671 7.630 0.041 RESID 44 (M): N 121.568 121.568 123.321 -1.753 RESID 44 (M): HA 4.363 4.363 4.287 0.076 RESID 44 (M): C 175.373 175.373 175.921 -0.548 RESID 44 (M): CA 55.710 55.710 55.752 -0.042 RESID 44 (M): CB 32.989 32.989 32.989 0.000 RESID 44 (M): H 8.037 8.037 7.672 0.365 RESID 45 (D): N 121.980 121.980 129.329 -7.349 RESID 45 (D): HA 4.521 4.521 4.738 -0.217 RESID 45 (D): C 176.022 176.022 175.575 0.447 RESID 45 (D): CA 54.371 54.371 53.421 0.950 RESID 45 (D): CB 41.147 41.147 39.920 1.227 RESID 45 (D): H 8.230 8.230 8.697 -0.467 RESID 46 (L): N 122.192 122.192 119.039 3.153 RESID 46 (L): HA 4.144 4.144 4.489 -0.345 RESID 46 (L): C 177.018 177.018 177.526 -0.508 RESID 46 (L): CA 55.913 55.913 55.578 0.335 RESID 46 (L): CB 42.176 42.176 42.159 0.017 RESID 46 (L): H 8.028 8.028 7.410 0.618 RESID 47 (D): N 120.573 120.573 119.210 1.363 RESID 47 (D): HA 4.525 4.525 4.449 0.076 RESID 47 (D): C 176.370 176.370 176.162 0.208 RESID 47 (D): CA 54.207 54.207 55.682 -1.475 RESID 47 (D): CB 41.154 41.154 40.878 0.276 RESID 47 (D): H 8.238 8.238 8.563 -0.325 RESID 48 (C): N 118.464 118.464 121.099 -2.635 RESID 48 (C): HA 4.429 4.429 4.519 -0.090 RESID 48 (C): C 174.340 174.340 174.129 0.211 RESID 48 (C): CA 58.513 58.513 58.053 0.460 RESID 48 (C): CB 27.953 27.953 27.330 0.623 RESID 48 (C): H 8.068 8.068 7.919 0.149 RESID 49 (S): N 116.784 116.784 120.175 -3.391 RESID 49 (S): HA 4.302 4.302 4.238 0.064 RESID 49 (S): C 173.897 173.897 174.507 -0.610 RESID 49 (S): CA 58.718 58.718 57.482 1.236 RESID 49 (S): CB 63.636 63.636 62.162 1.474 RESID 49 (S): H 8.185 8.185 7.963 0.222 RESID 50 (Y): N 120.886 120.886 120.874 0.012 RESID 50 (Y): HA 4.512 4.512 4.404 0.108 RESID 50 (Y): C 174.818 174.818 176.043 -1.225 RESID 50 (Y): CA 57.486 57.486 58.916 -1.430 RESID 50 (Y): CB 38.796 38.796 38.215 0.582 RESID 50 (Y): H 7.776 7.776 7.185 0.591 RESID 51 (E): N 122.800 122.800 118.340 4.460 RESID 51 (E): HA 4.555 4.555 4.786 -0.231 RESID 51 (E): C 174.508 174.508 174.456 0.052 RESID 51 (E): CA 53.928 53.928 53.519 0.409 RESID 51 (E): CB 30.225 30.225 31.575 -1.350 RESID 51 (E): H 8.026 8.026 7.817 0.209 RESID 52 (P): HA 4.302 4.302 4.432 -0.130 RESID 52 (P): C 176.065 176.065 177.730 -1.665 RESID 52 (P): CA 63.684 63.684 62.474 1.210 RESID 52 (P): CB 31.563 31.563 32.260 -0.697 RESID 53 (S): N 110.611 110.611 115.810 -5.199 RESID 53 (S): HA 4.302 4.302 4.359 -0.057 RESID 53 (S): C 173.858 173.858 174.057 -0.199 RESID 53 (S): CA 58.508 58.508 58.125 0.383 RESID 53 (S): CB 63.636 63.636 61.134 2.502 RESID 53 (S): H 7.934 7.934 8.666 -0.732 RESID 54 (N): N 121.155 121.155 123.018 -1.863 RESID 54 (N): HA 4.878 4.878 4.743 0.135 RESID 54 (N): C 174.167 174.167 174.832 -0.665 RESID 54 (N): CA 51.471 51.471 52.901 -1.430 RESID 54 (N): CB 39.004 39.004 38.028 0.976 RESID 54 (N): H 7.666 7.666 8.038 -0.372 RESID 55 (P): HA 4.029 4.029 4.064 -0.035 RESID 55 (P): C 177.787 177.787 178.264 -0.477 RESID 55 (P): CA 65.586 65.586 66.235 -0.649 RESID 55 (P): CB 32.363 32.363 31.856 0.507 RESID 56 (E): N 117.292 117.292 115.224 2.068 RESID 56 (E): HA 4.070 4.070 4.478 -0.408 RESID 56 (E): C 179.258 179.258 179.109 0.149 RESID 56 (E): CA 59.472 59.472 58.806 0.666 RESID 56 (E): CB 29.124 29.124 28.937 0.187 RESID 56 (E): H 8.153 8.153 9.059 -0.906 RESID 57 (V): N 120.730 120.730 121.012 -0.282 RESID 57 (V): HA 3.568 3.568 3.879 -0.311 RESID 57 (V): C 178.039 178.039 177.930 0.109 RESID 57 (V): CA 65.965 65.965 66.148 -0.183 RESID 57 (V): CB 31.985 31.985 31.840 0.145 RESID 57 (V): H 7.556 7.556 7.821 -0.265 RESID 58 (I): N 119.892 119.892 120.273 -0.381 RESID 58 (I): HA 3.710 3.710 4.002 -0.292 RESID 58 (I): C 178.096 178.096 178.180 -0.084 RESID 58 (I): CA 65.212 65.212 63.136 2.076 RESID 58 (I): CB 37.318 37.318 36.425 0.893 RESID 58 (I): H 7.784 7.784 8.412 -0.628 RESID 59 (H): N 117.644 117.644 120.048 -2.404 RESID 59 (H): HA 4.147 4.147 4.326 -0.179 RESID 59 (H): C 177.576 177.576 177.633 -0.057 RESID 59 (H): CA 60.495 60.495 60.105 0.390 RESID 59 (H): CB 30.279 30.279 30.456 -0.177 RESID 59 (H): H 8.350 8.350 8.602 -0.252 RESID 60 (R): N 118.248 118.248 117.891 0.357 RESID 60 (R): HA 4.046 4.046 3.975 0.071 RESID 60 (R): C 179.642 179.642 178.682 0.960 RESID 60 (R): CA 59.946 59.946 59.354 0.592 RESID 60 (R): CB 30.307 30.307 29.497 0.810 RESID 60 (R): H 7.776 7.776 8.055 -0.279 RESID 61 (Q): N 119.475 119.475 119.434 0.041 RESID 61 (Q): HA 4.066 4.066 4.121 -0.055 RESID 61 (Q): C 178.650 178.650 178.465 0.185 RESID 61 (Q): CA 59.025 59.025 58.691 0.334 RESID 61 (Q): CB 28.152 28.152 28.813 -0.661 RESID 61 (Q): H 8.460 8.460 7.717 0.743 RESID 62 (L): N 117.882 117.882 120.063 -2.181 RESID 62 (L): HA 4.128 4.128 4.267 -0.139 RESID 62 (L): C 179.260 179.260 178.872 0.388 RESID 62 (L): CA 57.995 57.995 57.224 0.771 RESID 62 (L): CB 41.631 41.631 41.180 0.451 RESID 62 (L): H 8.742 8.742 8.272 0.470 RESID 63 (N): N 117.409 117.409 118.786 -1.377 RESID 63 (N): HA 4.230 4.230 4.219 0.011 RESID 63 (N): C 178.050 178.050 177.199 0.851 RESID 63 (N): CA 56.665 56.665 56.761 -0.097 RESID 63 (N): CB 38.678 38.678 38.625 0.053 RESID 63 (N): H 8.279 8.279 8.716 -0.437 RESID 64 (R): N 119.753 119.753 119.363 0.390 RESID 64 (R): HA 4.042 4.042 3.884 0.158 RESID 64 (R): C 178.914 178.914 178.838 0.076 RESID 64 (R): CA 58.860 58.860 58.258 0.603 RESID 64 (R): CB 29.769 29.769 29.623 0.146 RESID 64 (R): H 7.784 7.784 7.832 -0.048 RESID 65 (L): N 120.009 120.009 118.873 1.136 RESID 65 (L): HA 3.939 3.939 3.967 -0.028 RESID 65 (L): C 178.481 178.481 178.897 -0.416 RESID 65 (L): CA 58.307 58.307 57.749 0.558 RESID 65 (L): CB 42.457 42.457 41.604 0.853 RESID 65 (L): H 7.779 7.779 7.362 0.417 RESID 66 (F): N 118.503 118.503 117.749 0.754 RESID 66 (F): HA 3.975 3.975 4.853 -0.878 RESID 66 (F): C 178.269 178.269 177.168 1.101 RESID 66 (F): CA 60.837 60.837 58.411 2.425 RESID 66 (F): CB 38.751 38.751 37.572 1.179 RESID 66 (F): H 8.287 8.287 7.789 0.498 RESID 67 (A): N 119.206 119.206 121.014 -1.808 RESID 67 (A): HA 3.899 3.899 4.109 -0.210 RESID 67 (A): C 178.876 178.876 178.863 0.013 RESID 67 (A): CA 53.658 53.658 53.978 -0.320 RESID 67 (A): CB 18.041 18.041 17.941 0.100 RESID 67 (A): H 7.902 7.902 7.516 0.386 RESID 68 (Q): N 115.534 115.534 117.559 -2.025 RESID 68 (Q): HA 4.115 4.115 4.241 -0.126 RESID 68 (Q): C 177.274 177.274 176.822 0.452 RESID 68 (Q): CA 56.396 56.396 56.712 -0.316 RESID 68 (Q): CB 28.841 28.841 29.718 -0.878 RESID 68 (Q): H 7.572 7.572 7.548 0.024 RESID 69 (G): N 106.861 106.861 105.753 1.108 RESID 69 (G): C 173.690 173.690 173.583 0.107 RESID 69 (G): CA 43.887 43.887 45.277 -1.390 RESID 69 (G): H 7.486 7.486 7.536 -0.050 RESID 70 (M): N 119.355 119.355 121.804 -2.449 RESID 70 (M): HA 4.117 4.117 3.776 0.341 RESID 70 (M): C 177.743 177.743 176.591 1.152 RESID 70 (M): CA 57.396 57.396 58.593 -1.197 RESID 70 (M): CB 30.638 30.638 31.441 -0.803 RESID 70 (M): H 8.245 8.245 8.519 -0.274 RESID 71 (A): N 120.691 120.691 122.814 -2.123 RESID 71 (A): HA 4.063 4.063 4.099 -0.036 RESID 71 (A): C 181.027 181.027 179.472 1.555 RESID 71 (A): CA 55.642 55.642 54.824 0.818 RESID 71 (A): CB 17.565 17.565 17.622 -0.057 RESID 71 (A): H 8.624 8.624 8.282 0.342 RESID 72 (T): N 116.354 116.354 116.078 0.276 RESID 72 (T): HA 3.825 3.825 3.948 -0.123 RESID 72 (T): C 174.861 174.861 176.378 -1.517 RESID 72 (T): CA 66.992 66.992 66.541 0.451 RESID 72 (T): CB 68.355 68.355 68.573 -0.218 RESID 72 (T): H 7.525 7.525 7.815 -0.290 RESID 73 (W): N 122.292 122.292 122.348 -0.056 RESID 73 (W): HA 4.331 4.331 4.225 0.106 RESID 73 (W): C 176.757 176.757 177.479 -0.722 RESID 73 (W): CA 60.559 60.559 60.902 -0.343 RESID 73 (W): CB 30.356 30.356 29.875 0.481 RESID 73 (W): H 8.090 8.090 8.328 -0.238 RESID 74 (K): N 115.768 115.768 118.482 -2.714 RESID 74 (K): HA 3.739 3.739 3.825 -0.086 RESID 74 (K): C 178.957 178.957 179.522 -0.565 RESID 74 (K): CA 60.433 60.433 60.029 0.404 RESID 74 (K): CB 32.322 32.322 32.137 0.185 RESID 74 (K): H 9.001 9.001 7.884 1.117 RESID 75 (S): N 115.378 115.378 115.809 -0.431 RESID 75 (S): HA 4.211 4.211 4.249 -0.038 RESID 75 (S): C 175.465 175.465 176.457 -0.992 RESID 75 (S): CA 61.999 61.999 61.425 0.574 RESID 75 (S): CB 63.160 63.160 62.977 0.183 RESID 75 (S): H 7.604 7.604 8.427 -0.823 RESID 76 (F): N 121.707 121.707 124.518 -2.811 RESID 76 (F): HA 4.016 4.016 4.225 -0.209 RESID 76 (F): C 175.983 175.983 177.270 -1.287 RESID 76 (F): CA 61.482 61.482 61.062 0.420 RESID 76 (F): CB 38.279 38.279 38.822 -0.542 RESID 76 (F): H 8.200 8.200 8.502 -0.302 RESID 77 (I): N 117.448 117.448 118.436 -0.988 RESID 77 (I): HA 3.331 3.331 3.264 0.067 RESID 77 (I): C 177.919 177.919 177.936 -0.017 RESID 77 (I): CA 60.494 60.494 63.590 -3.096 RESID 77 (I): CB 34.722 34.722 36.023 -1.301 RESID 77 (I): H 8.193 8.193 8.499 -0.306 RESID 78 (N): N 119.831 119.831 119.583 0.248 RESID 78 (N): HA 4.218 4.218 4.663 -0.445 RESID 78 (N): C 177.228 177.228 177.491 -0.263 RESID 78 (N): CA 57.791 57.791 56.289 1.502 RESID 78 (N): CB 39.304 39.304 38.625 0.679 RESID 78 (N): H 8.224 8.224 7.788 0.436 RESID 79 (D): N 119.402 119.402 121.352 -1.950 RESID 79 (D): HA 4.489 4.489 4.505 -0.016 RESID 79 (D): C 177.600 177.600 178.524 -0.924 RESID 79 (D): CA 57.575 57.575 57.176 0.399 RESID 79 (D): CB 39.917 39.917 40.861 -0.944 RESID 79 (D): H 8.028 8.028 7.648 0.380 RESID 80 (L): N 122.293 122.293 121.862 0.431 RESID 80 (L): HA 3.488 3.488 3.692 -0.204 RESID 80 (L): C 178.561 178.561 178.557 0.004 RESID 80 (L): CA 59.332 59.332 58.461 0.871 RESID 80 (L): CB 42.380 42.380 41.083 1.297 RESID 80 (L): H 8.491 8.491 8.354 0.137 RESID 81 (C): N 114.479 114.479 115.946 -1.467 RESID 81 (C): HA 3.931 3.931 4.003 -0.072 RESID 81 (C): C 176.754 176.754 176.768 -0.014 RESID 81 (C): CA 63.543 63.543 64.234 -0.691 RESID 81 (C): CB 26.657 26.657 27.131 -0.474 RESID 81 (C): H 8.169 8.169 7.847 0.322 RESID 82 (F): N 115.964 115.964 121.321 -5.357 RESID 82 (F): HA 4.322 4.322 4.163 0.159 RESID 82 (F): C 178.485 178.485 177.081 1.404 RESID 82 (F): CA 60.876 60.876 61.617 -0.741 RESID 82 (F): CB 39.831 39.831 39.425 0.406 RESID 82 (F): H 7.863 7.863 7.585 0.278 RESID 83 (E): N 116.314 116.314 118.576 -2.262 RESID 83 (E): HA 4.045 4.045 4.081 -0.036 RESID 83 (E): C 177.877 177.877 177.998 -0.121 RESID 83 (E): CA 58.745 58.745 58.838 -0.093 RESID 83 (E): CB 30.278 30.278 29.999 0.279 RESID 83 (E): H 9.049 9.049 8.802 0.247 RESID 84 (L): N 116.042 116.042 117.884 -1.842 RESID 84 (L): HA 4.237 4.237 4.154 0.083 RESID 84 (L): C 175.868 175.868 176.779 -0.911 RESID 84 (L): CA 53.657 53.657 54.521 -0.864 RESID 84 (L): CB 40.104 40.104 41.877 -1.773 RESID 84 (L): H 7.713 7.713 7.289 0.424 RESID 85 (D): N 116.940 116.940 118.252 -1.312 RESID 85 (D): HA 4.250 4.250 4.191 0.059 RESID 85 (D): C 174.424 174.424 175.426 -1.002 RESID 85 (D): CA 54.685 54.685 55.144 -0.459 RESID 85 (D): CB 38.821 38.821 39.735 -0.914 RESID 85 (D): H 7.164 7.164 7.433 -0.269 RESID 87 (P): HA 4.406 4.406 4.545 -0.139 RESID 87 (P): C 177.572 177.572 176.505 1.067 RESID 87 (P): CA 63.159 63.159 63.109 0.050 RESID 87 (P): CB 32.260 32.260 31.694 0.566 RESID 88 (L): N 122.410 122.410 124.769 -2.359 RESID 88 (L): HA 3.931 3.931 4.284 -0.353 RESID 88 (L): C 179.214 179.214 178.006 1.208 RESID 88 (L): CA 57.281 57.281 54.885 2.396 RESID 88 (L): CB 41.080 41.080 42.353 -1.274 RESID 88 (L): H 8.271 8.271 8.532 -0.261 RESID 91 (E): N 121.224 121.224 123.135 -1.911 RESID 91 (E): HA 3.537 3.537 4.065 -0.528 RESID 91 (E): C 176.926 176.926 177.743 -0.817 RESID 91 (E): CA 61.079 61.079 59.536 1.543 RESID 91 (E): CB 29.485 29.485 29.961 -0.476 RESID 91 (E): H 7.775 7.775 8.212 -0.437 RESID 92 (I): N 115.836 115.836 119.495 -3.659 RESID 92 (I): HA 3.910 3.910 4.113 -0.203 RESID 92 (I): C 177.704 177.704 175.596 2.108 RESID 92 (I): CA 66.030 66.030 64.575 1.455 RESID 92 (I): CB 34.451 34.451 34.679 -0.228 RESID 92 (I): H 8.259 8.259 7.985 0.274 RESID 93 (P): HA 4.117 4.117 4.236 -0.119 RESID 93 (P): C 178.653 178.653 177.647 1.006 RESID 93 (P): CA 66.003 66.003 66.003 -0.000 RESID 93 (P): CB 31.136 31.136 31.337 -0.201 RESID 94 (L): N 114.952 114.952 115.099 -0.147 RESID 94 (L): HA 4.126 4.126 4.318 -0.192 RESID 94 (L): C 180.119 180.119 179.564 0.555 RESID 94 (L): CA 57.785 57.785 58.323 -0.538 RESID 94 (L): CB 42.760 42.760 41.672 1.087 RESID 94 (L): H 7.657 7.657 7.789 -0.132 RESID 95 (V): N 119.986 119.986 118.489 1.497 RESID 95 (V): HA 4.008 4.008 4.120 -0.112 RESID 95 (V): C 177.559 177.559 178.190 -0.631 RESID 95 (V): CA 66.666 66.666 66.684 -0.018 RESID 95 (V): CB 31.714 31.714 31.691 0.023 RESID 95 (V): H 8.873 8.873 8.230 0.643 RESID 96 (S): N 111.863 111.863 114.049 -2.186 RESID 96 (S): HA 4.598 4.598 4.556 0.042 RESID 96 (S): C 175.113 175.113 175.225 -0.112 RESID 96 (S): CA 59.163 59.163 58.612 0.551 RESID 96 (S): CB 63.552 63.552 62.839 0.713 RESID 96 (S): H 7.823 7.823 8.487 -0.664 RESID 97 (I): N 120.300 120.300 121.351 -1.051 RESID 97 (I): HA 3.819 3.819 3.968 -0.149 RESID 97 (I): C 174.601 174.601 175.573 -0.972 RESID 97 (I): CA 63.804 63.804 61.742 2.062 RESID 97 (I): CB 39.059 39.059 38.527 0.532 RESID 97 (I): H 7.014 7.014 7.407 -0.393 RESID 98 (W): N 120.222 120.222 122.051 -1.829 RESID 98 (W): HA 4.062 4.062 3.759 0.303 RESID 98 (W): C 176.502 176.502 175.337 1.165 RESID 98 (W): CA 57.790 57.790 58.932 -1.142 RESID 98 (W): CB 28.963 28.963 28.407 0.556 RESID 98 (W): H 7.651 7.651 7.293 0.358 RESID 99 (G): N 109.003 109.003 114.900 -5.897 RESID 99 (G): C 170.846 170.846 172.220 -1.374 RESID 99 (G): CA 44.637 44.637 44.903 -0.266 RESID 99 (G): H 7.240 7.240 6.878 0.362 RESID 100 (P): HA 4.299 4.299 4.559 -0.260 RESID 100 (P): C 176.200 176.200 175.572 0.628 RESID 100 (P): CA 63.004 63.004 62.352 0.652 RESID 100 (P): CB 31.808 31.808 30.610 1.198 N HA C CA CB H RESID 3 (L): 2.492 -0.217 0.422 0.534 0.031 0.602 RESID 4 (G): 1.112 ----- -0.025 0.595 ----- 0.512 RESID 5 (S): -1.141 0.141 0.128 -0.716 0.277 -0.324 RESID 6 (M): -1.258 -0.216 0.949 0.581 1.882 -0.145 RESID 7 (D): -3.480 -0.405 -0.261 -0.770 -0.750 -0.389 RESID 8 (A): 1.423 -0.152 0.301 -0.596 0.133 -0.297 RESID 9 (E): -0.386 0.090 -1.350 -1.237 1.429 -0.408 RESID 10 (S): -0.310 0.004 -0.340 -1.681 0.255 0.416 RESID 11 (I): 1.493 -0.160 -1.017 -0.964 0.083 0.249 RESID 12 (R): 3.459 -0.220 0.347 1.199 -0.356 -0.245 RESID 13 (L): 0.736 0.074 0.820 0.272 1.406 0.124 RESID 16 (E): 1.716 0.012 0.046 -0.624 -0.028 -0.470 RESID 17 (N): 0.258 0.094 0.215 -0.783 -0.291 0.283 RESID 18 (L): 1.958 -0.105 -0.042 -0.102 0.343 0.446 RESID 19 (W): -1.773 -0.175 -0.014 0.717 -0.612 0.116 RESID 20 (A): -3.716 0.277 1.429 -0.020 0.240 -0.563 RESID 21 (W): -0.634 -0.316 -0.227 1.996 -1.036 -0.576 RESID 22 (L): 1.804 -0.119 -0.328 -0.150 0.490 1.094 RESID 23 (V): -0.720 0.001 0.322 0.319 0.291 0.572 RESID 24 (R): 2.237 -0.165 0.463 2.376 0.250 -0.300 RESID 25 (L): 0.892 -0.253 0.845 0.739 0.278 -0.077 RESID 26 (L): 0.623 -0.177 0.050 0.166 0.016 0.229 RESID 27 (S): 1.844 -0.218 -0.126 1.477 -0.286 0.636 RESID 28 (K): 0.096 -0.003 -0.174 -0.067 0.299 -0.199 RESID 29 (N): 0.352 0.086 -1.476 0.922 2.582 -0.121 RESID 30 (P): ----- -0.055 1.434 0.877 -0.590 ----- RESID 31 (E): 1.819 -0.082 0.411 -0.047 -0.599 -0.401 RESID 32 (W): -0.066 -0.395 0.048 0.677 -0.481 0.392 RESID 33 (L): -4.339 0.215 -0.593 0.189 -0.147 -0.552 RESID 34 (S): -1.655 -0.002 -0.145 0.385 0.286 0.115 RESID 35 (A): -3.295 -0.028 0.717 0.007 -0.388 -0.057 RESID 36 (K): -0.080 -0.142 0.182 -1.649 -1.597 0.424 RESID 37 (L): -0.459 -0.188 0.009 0.454 -0.129 0.061 RESID 38 (R): -1.586 -0.005 -0.262 -0.622 0.018 -0.315 RESID 39 (S): -1.125 -0.050 0.169 -0.009 0.145 -0.263 RESID 40 (F): -1.205 0.198 -0.084 -0.086 2.359 0.690 RESID 41 (L): -0.314 0.319 -1.791 -0.933 0.059 -0.107 RESID 42 (P): ----- -0.178 0.340 -0.416 -0.521 ----- RESID 43 (T): -2.031 -0.160 0.687 1.707 1.330 0.041 RESID 44 (M): -1.753 0.076 -0.548 -0.042 0.000 0.365 RESID 45 (D): -7.349 -0.217 0.447 0.950 1.227 -0.467 RESID 46 (L): 3.153 -0.345 -0.508 0.335 0.017 0.618 RESID 47 (D): 1.363 0.076 0.208 -1.475 0.276 -0.325 RESID 48 (C): -2.635 -0.090 0.211 0.460 0.623 0.149 RESID 49 (S): -3.391 0.064 -0.610 1.236 1.474 0.222 RESID 50 (Y): 0.012 0.108 -1.225 -1.430 0.582 0.591 RESID 51 (E): 4.460 -0.231 0.052 0.409 -1.350 0.209 RESID 52 (P): ----- -0.130 -1.665 1.210 -0.697 ----- RESID 53 (S): -5.199 -0.057 -0.199 0.383 2.502 -0.732 RESID 54 (N): -1.863 0.135 -0.665 -1.430 0.976 -0.372 RESID 55 (P): ----- -0.035 -0.477 -0.649 0.507 ----- RESID 56 (E): 2.068 -0.408 0.149 0.666 0.187 -0.906 RESID 57 (V): -0.282 -0.311 0.109 -0.183 0.145 -0.265 RESID 58 (I): -0.381 -0.292 -0.084 2.076 0.893 -0.628 RESID 59 (H): -2.404 -0.179 -0.057 0.390 -0.177 -0.252 RESID 60 (R): 0.357 0.071 0.960 0.592 0.810 -0.279 RESID 61 (Q): 0.041 -0.055 0.185 0.334 -0.661 0.743 RESID 62 (L): -2.181 -0.139 0.388 0.771 0.451 0.470 RESID 63 (N): -1.377 0.011 0.851 -0.097 0.053 -0.437 RESID 64 (R): 0.390 0.158 0.076 0.603 0.146 -0.048 RESID 65 (L): 1.136 -0.028 -0.416 0.558 0.853 0.417 RESID 66 (F): 0.754 -0.878 1.101 2.425 1.179 0.498 RESID 67 (A): -1.808 -0.210 0.013 -0.320 0.100 0.386 RESID 68 (Q): -2.025 -0.126 0.452 -0.316 -0.878 0.024 RESID 69 (G): 1.108 ----- 0.107 -1.390 ----- -0.050 RESID 70 (M): -2.449 0.341 1.152 -1.197 -0.803 -0.274 RESID 71 (A): -2.123 -0.036 1.555 0.818 -0.057 0.342 RESID 72 (T): 0.276 -0.123 -1.517 0.451 -0.218 -0.290 RESID 73 (W): -0.056 0.106 -0.722 -0.343 0.481 -0.238 RESID 74 (K): -2.714 -0.086 -0.565 0.404 0.185 1.117 RESID 75 (S): -0.431 -0.038 -0.992 0.574 0.183 -0.823 RESID 76 (F): -2.811 -0.209 -1.287 0.420 -0.542 -0.302 RESID 77 (I): -0.988 0.067 -0.017 -3.096 -1.301 -0.306 RESID 78 (N): 0.248 -0.445 -0.263 1.502 0.679 0.436 RESID 79 (D): -1.950 -0.016 -0.924 0.399 -0.944 0.380 RESID 80 (L): 0.431 -0.204 0.004 0.871 1.297 0.137 RESID 81 (C): -1.467 -0.072 -0.014 -0.691 -0.474 0.322 RESID 82 (F): -5.357 0.159 1.404 -0.741 0.406 0.278 RESID 83 (E): -2.262 -0.036 -0.121 -0.093 0.279 0.247 RESID 84 (L): -1.842 0.083 -0.911 -0.864 -1.773 0.424 RESID 85 (D): -1.312 0.059 -1.002 -0.459 -0.914 -0.269 RESID 87 (P): ----- -0.139 1.067 0.050 0.566 ----- RESID 88 (L): -2.359 -0.353 1.208 2.396 -1.274 -0.261 RESID 91 (E): -1.911 -0.528 -0.817 1.543 -0.476 -0.437 RESID 92 (I): -3.659 -0.203 2.108 1.455 -0.228 0.274 RESID 93 (P): ----- -0.119 1.006 -0.000 -0.201 ----- RESID 94 (L): -0.147 -0.192 0.555 -0.538 1.087 -0.132 RESID 95 (V): 1.497 -0.112 -0.631 -0.018 0.023 0.643 RESID 96 (S): -2.186 0.042 -0.112 0.551 0.713 -0.664 RESID 97 (I): -1.051 -0.149 -0.972 2.062 0.532 -0.393 RESID 98 (W): -1.829 0.303 1.165 -1.142 0.556 0.358 RESID 99 (G): -5.897 ----- -1.374 -0.266 ----- 0.362 RESID 100 (P): ----- -0.260 0.628 0.652 1.198 ----- DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 86 Average Difference: 0.761 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 97 Average Difference: 0.075 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 94 Average Difference: -0.008 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 94 Average Difference: -0.159 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 91 Average Difference: -0.164 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 86 Average Difference: -0.024 +/- 0.434 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.712 -0.302 RESID 2 (P): C 176.929 176.929 176.090 0.839 RESID 2 (P): CA 63.141 63.141 62.575 0.565 RESID 2 (P): CB 32.234 32.234 33.247 -1.013 RESID 3 (L): N 121.746 121.746 119.225 2.521 RESID 3 (L): HA 4.277 4.277 4.360 -0.083 RESID 3 (L): C 177.789 177.789 178.316 -0.527 RESID 3 (L): CA 55.367 55.367 55.619 -0.252 RESID 3 (L): CB 42.157 42.157 43.080 -0.923 RESID 3 (L): H 8.420 8.420 9.464 -1.044 RESID 4 (G): N 109.400 109.400 105.593 3.807 RESID 4 (G): C 174.208 174.208 175.427 -1.219 RESID 4 (G): CA 45.255 45.255 46.978 -1.723 RESID 4 (G): H 8.326 8.326 9.050 -0.724 RESID 5 (S): N 115.339 115.339 115.723 -0.384 RESID 5 (S): HA 4.363 4.363 4.130 0.233 RESID 5 (S): C 174.549 174.549 174.834 -0.285 RESID 5 (S): CA 58.443 58.443 59.988 -1.545 RESID 5 (S): CB 63.773 63.773 62.346 1.427 RESID 5 (S): H 8.098 8.098 8.153 -0.055 RESID 6 (M): N 121.404 121.404 117.340 4.064 RESID 6 (M): HA 4.427 4.427 4.338 0.089 RESID 6 (M): C 175.724 175.724 175.052 0.672 RESID 6 (M): CA 55.612 55.612 56.768 -1.156 RESID 6 (M): CB 32.874 32.874 31.866 1.008 RESID 6 (M): H 8.326 8.326 8.040 0.286 RESID 7 (D): N 120.769 120.769 117.265 3.504 RESID 7 (D): HA 4.517 4.517 4.783 -0.266 RESID 7 (D): C 176.111 176.111 175.901 0.210 RESID 7 (D): CA 54.136 54.136 54.495 -0.359 RESID 7 (D): CB 41.285 41.285 42.247 -0.962 RESID 7 (D): H 8.114 8.114 7.880 0.234 RESID 8 (A): N 123.543 123.543 123.023 0.520 RESID 8 (A): HA 4.059 4.059 3.986 0.073 RESID 8 (A): C 178.788 178.788 178.372 0.416 RESID 8 (A): CA 53.931 53.931 54.944 -1.013 RESID 8 (A): CB 18.927 18.927 18.811 0.115 RESID 8 (A): H 8.248 8.248 8.275 -0.027 RESID 9 (E): N 118.034 118.034 117.938 0.096 RESID 9 (E): HA 4.126 4.126 3.919 0.207 RESID 9 (E): C 177.485 177.485 178.593 -1.108 RESID 9 (E): CA 57.840 57.840 59.138 -1.298 RESID 9 (E): CB 29.602 29.602 28.765 0.837 RESID 9 (E): H 8.255 8.255 8.688 -0.433 RESID 10 (S): N 115.260 115.260 115.536 -0.276 RESID 10 (S): HA 4.232 4.232 4.286 -0.054 RESID 10 (S): C 175.552 175.552 175.344 0.208 RESID 10 (S): CA 60.015 60.015 60.511 -0.496 RESID 10 (S): CB 63.225 63.225 63.182 0.043 RESID 10 (S): H 7.992 7.992 7.919 0.073 RESID 11 (I): N 121.199 121.199 120.521 0.678 RESID 11 (I): HA 3.890 3.890 4.009 -0.119 RESID 11 (I): C 176.411 176.411 177.446 -1.035 RESID 11 (I): CA 62.750 62.750 63.058 -0.308 RESID 11 (I): CB 38.273 38.273 37.850 0.423 RESID 11 (I): H 7.729 7.729 7.427 0.302 RESID 12 (R): N 121.248 121.248 117.009 4.239 RESID 12 (R): HA 4.113 4.113 4.470 -0.357 RESID 12 (R): C 176.970 176.970 176.658 0.312 RESID 12 (R): CA 57.077 57.077 55.358 1.720 RESID 12 (R): CB 30.496 30.496 31.960 -1.464 RESID 12 (R): H 7.853 7.853 7.630 0.223 RESID 13 (L): N 120.701 120.701 121.430 -0.729 RESID 13 (L): HA 4.218 4.218 4.048 0.170 RESID 13 (L): C 177.620 177.620 176.326 1.294 RESID 13 (L): CA 55.297 55.297 55.181 0.116 RESID 13 (L): CB 42.174 42.174 39.728 2.446 RESID 13 (L): H 8.020 8.020 8.086 -0.066 RESID 16 (E): N 120.417 120.417 120.638 -0.221 RESID 16 (E): HA 4.125 4.125 3.961 0.164 RESID 16 (E): C 178.929 178.929 177.969 0.960 RESID 16 (E): CA 59.605 59.605 59.696 -0.091 RESID 16 (E): CB 29.391 29.391 29.597 -0.206 RESID 16 (E): H 8.465 8.465 8.805 -0.340 RESID 17 (N): N 118.855 118.855 118.372 0.483 RESID 17 (N): HA 4.619 4.619 4.577 0.042 RESID 17 (N): C 177.835 177.835 177.736 0.099 RESID 17 (N): CA 55.538 55.538 55.753 -0.215 RESID 17 (N): CB 38.211 38.211 38.172 0.039 RESID 17 (N): H 8.428 8.428 8.247 0.181 RESID 18 (L): N 123.972 123.972 119.412 4.560 RESID 18 (L): HA 4.220 4.220 4.334 -0.114 RESID 18 (L): C 178.248 178.248 178.469 -0.221 RESID 18 (L): CA 57.885 57.885 57.846 0.039 RESID 18 (L): CB 41.697 41.697 40.036 1.661 RESID 18 (L): H 8.208 8.208 8.361 -0.153 RESID 19 (W): N 119.362 119.362 122.129 -2.767 RESID 19 (W): HA 4.166 4.166 4.418 -0.252 RESID 19 (W): C 177.617 177.617 177.090 0.527 RESID 19 (W): CA 60.896 60.896 60.218 0.678 RESID 19 (W): CB 29.427 29.427 29.660 -0.233 RESID 19 (W): H 8.316 8.316 8.224 0.092 RESID 20 (A): N 118.581 118.581 122.071 -3.490 RESID 20 (A): HA 4.050 4.050 3.974 0.076 RESID 20 (A): C 180.422 180.422 179.115 1.307 RESID 20 (A): CA 55.164 55.164 54.891 0.273 RESID 20 (A): CB 18.040 18.040 17.773 0.267 RESID 20 (A): H 7.957 7.957 7.565 0.392 RESID 21 (W): N 119.753 119.753 121.274 -1.521 RESID 21 (W): HA 3.893 3.893 4.246 -0.353 RESID 21 (W): C 177.494 177.494 177.542 -0.048 RESID 21 (W): CA 62.098 62.098 61.304 0.793 RESID 21 (W): CB 28.643 28.643 29.615 -0.972 RESID 21 (W): H 8.043 8.043 7.581 0.462 RESID 22 (L): N 122.136 122.136 120.487 1.649 RESID 22 (L): HA 3.439 3.439 3.653 -0.214 RESID 22 (L): C 178.075 178.075 178.607 -0.532 RESID 22 (L): CA 57.755 57.755 58.040 -0.285 RESID 22 (L): CB 41.970 41.970 41.038 0.932 RESID 22 (L): H 8.553 8.553 7.928 0.625 RESID 23 (V): N 118.034 118.034 117.852 0.182 RESID 23 (V): HA 3.313 3.313 3.334 -0.021 RESID 23 (V): C 178.401 178.401 178.255 0.146 RESID 23 (V): CA 67.124 67.124 66.328 0.796 RESID 23 (V): CB 31.300 31.300 30.663 0.637 RESID 23 (V): H 8.341 8.341 8.009 0.332 RESID 24 (R): N 120.377 120.377 117.239 3.138 RESID 24 (R): HA 3.814 3.814 4.083 -0.269 RESID 24 (R): C 179.205 179.205 179.055 0.150 RESID 24 (R): CA 60.104 60.104 57.199 2.905 RESID 24 (R): CB 30.036 30.036 29.450 0.586 RESID 24 (R): H 7.856 7.856 7.440 0.416 RESID 25 (L): N 121.668 121.668 122.678 -1.010 RESID 25 (L): HA 3.663 3.663 3.872 -0.209 RESID 25 (L): C 179.943 179.943 178.626 1.317 RESID 25 (L): CA 58.048 58.048 56.997 1.051 RESID 25 (L): CB 41.028 41.028 40.377 0.651 RESID 25 (L): H 7.838 7.838 8.230 -0.392 RESID 26 (L): N 118.308 118.308 117.911 0.397 RESID 26 (L): HA 3.911 3.911 4.011 -0.100 RESID 26 (L): C 179.471 179.471 179.118 0.353 RESID 26 (L): CA 57.473 57.473 57.504 -0.031 RESID 26 (L): CB 41.029 41.029 40.979 0.050 RESID 26 (L): H 8.247 8.247 8.435 -0.188 RESID 27 (S): N 115.768 115.768 114.000 1.768 RESID 27 (S): HA 4.020 4.020 4.231 -0.211 RESID 27 (S): C 174.990 174.990 175.159 -0.169 RESID 27 (S): CA 61.755 61.755 60.612 1.143 RESID 27 (S): CB 62.755 62.755 62.602 0.153 RESID 27 (S): H 8.436 8.436 7.817 0.619 RESID 28 (K): N 117.644 117.644 117.797 -0.153 RESID 28 (K): HA 4.314 4.314 4.350 -0.036 RESID 28 (K): C 175.979 175.979 176.267 -0.288 RESID 28 (K): CA 56.187 56.187 56.210 -0.023 RESID 28 (K): CB 32.791 32.791 33.139 -0.348 RESID 28 (K): H 7.014 7.014 7.409 -0.395 RESID 29 (N): N 118.347 118.347 118.256 0.091 RESID 29 (N): HA 5.282 5.282 5.209 0.073 RESID 29 (N): C 171.835 171.835 173.362 -1.527 RESID 29 (N): CA 52.325 52.325 51.264 1.062 RESID 29 (N): CB 41.626 41.626 38.917 2.709 RESID 29 (N): H 7.611 7.611 7.771 -0.160 RESID 30 (P): HA 4.451 4.451 4.375 0.076 RESID 30 (P): C 179.560 179.560 178.047 1.513 RESID 30 (P): CA 65.869 65.869 64.958 0.911 RESID 30 (P): CB 31.402 31.402 31.976 -0.574 RESID 31 (E): N 119.636 119.636 118.595 1.041 RESID 31 (E): HA 4.126 4.126 4.107 0.019 RESID 31 (E): C 179.253 179.253 178.808 0.445 RESID 31 (E): CA 59.672 59.672 59.839 -0.167 RESID 31 (E): CB 28.365 28.365 28.526 -0.161 RESID 31 (E): H 8.593 8.593 8.831 -0.238 RESID 32 (W): N 122.293 122.293 122.345 -0.052 RESID 32 (W): HA 4.033 4.033 4.430 -0.397 RESID 32 (W): C 178.055 178.055 178.096 -0.041 RESID 32 (W): CA 61.856 61.856 61.044 0.812 RESID 32 (W): CB 29.116 29.116 29.796 -0.680 RESID 32 (W): H 7.933 7.933 7.535 0.398 RESID 33 (L): N 117.409 117.409 120.093 -2.684 RESID 33 (L): HA 3.890 3.890 3.883 0.007 RESID 33 (L): C 177.934 177.934 178.975 -1.041 RESID 33 (L): CA 58.178 58.178 58.200 -0.022 RESID 33 (L): CB 41.558 41.558 41.334 0.224 RESID 33 (L): H 8.012 8.012 8.272 -0.260 RESID 34 (S): N 113.257 113.257 115.003 -1.746 RESID 34 (S): HA 3.975 3.975 4.069 -0.094 RESID 34 (S): C 176.363 176.363 176.088 0.275 RESID 34 (S): CA 62.194 62.194 62.081 0.113 RESID 34 (S): CB 62.739 62.739 62.545 0.194 RESID 34 (S): H 8.335 8.335 8.283 0.052 RESID 35 (A): N 121.511 121.511 123.813 -2.302 RESID 35 (A): HA 3.957 3.957 4.089 -0.132 RESID 35 (A): C 180.728 180.728 179.173 1.555 RESID 35 (A): CA 54.889 54.889 54.569 0.320 RESID 35 (A): CB 17.775 17.775 18.096 -0.321 RESID 35 (A): H 7.391 7.391 7.263 0.128 RESID 36 (K): N 118.386 118.386 117.886 0.500 RESID 36 (K): HA 3.834 3.834 4.123 -0.289 RESID 36 (K): C 179.578 179.578 179.059 0.519 RESID 36 (K): CA 56.597 56.597 57.406 -0.809 RESID 36 (K): CB 30.483 30.483 32.248 -1.765 RESID 36 (K): H 7.823 7.823 7.265 0.558 RESID 37 (L): N 119.480 119.480 119.565 -0.085 RESID 37 (L): HA 3.890 3.890 4.051 -0.161 RESID 37 (L): C 178.529 178.529 178.572 -0.043 RESID 37 (L): CA 58.647 58.647 58.534 0.113 RESID 37 (L): CB 41.148 41.148 41.373 -0.225 RESID 37 (L): H 8.725 8.725 8.573 0.152 RESID 38 (R): N 115.612 115.612 116.810 -1.198 RESID 38 (R): HA 3.997 3.997 4.025 -0.028 RESID 38 (R): C 177.661 177.661 177.649 0.012 RESID 38 (R): CA 58.512 58.512 58.203 0.309 RESID 38 (R): CB 29.935 29.935 29.119 0.816 RESID 38 (R): H 7.446 7.446 8.005 -0.559 RESID 39 (S): N 111.883 111.883 113.591 -1.708 RESID 39 (S): HA 4.160 4.160 4.184 -0.024 RESID 39 (S): C 175.401 175.401 175.256 0.145 RESID 39 (S): CA 60.359 60.359 59.943 0.416 RESID 39 (S): CB 63.228 63.228 63.016 0.212 RESID 39 (S): H 7.353 7.353 7.747 -0.394 RESID 40 (F): N 117.136 117.136 118.423 -1.287 RESID 40 (F): HA 4.614 4.614 4.445 0.169 RESID 40 (F): C 175.852 175.852 176.323 -0.471 RESID 40 (F): CA 59.710 59.710 59.857 -0.147 RESID 40 (F): CB 41.694 41.694 39.533 2.160 RESID 40 (F): H 7.792 7.792 7.103 0.689 RESID 41 (L): N 119.050 119.050 119.494 -0.444 RESID 41 (L): HA 4.877 4.877 4.504 0.373 RESID 41 (L): C 174.510 174.510 175.955 -1.445 RESID 41 (L): CA 52.092 52.092 52.843 -0.751 RESID 41 (L): CB 42.037 42.037 41.540 0.497 RESID 41 (L): H 8.114 8.114 8.194 -0.080 RESID 42 (P): HA 4.302 4.302 4.351 -0.049 RESID 42 (P): C 177.620 177.620 177.271 0.349 RESID 42 (P): CA 63.771 63.771 64.908 -1.137 RESID 42 (P): CB 31.681 31.681 32.002 -0.321 RESID 43 (T): N 109.752 109.752 107.227 2.525 RESID 43 (T): HA 4.256 4.256 4.339 -0.083 RESID 43 (T): C 174.467 174.467 173.810 0.657 RESID 43 (T): CA 61.657 61.657 60.768 0.889 RESID 43 (T): CB 69.450 69.450 69.249 0.201 RESID 43 (T): H 7.671 7.671 7.945 -0.274 RESID 44 (M): N 121.568 121.568 119.625 1.943 RESID 44 (M): HA 4.363 4.363 4.222 0.141 RESID 44 (M): C 175.373 175.373 175.722 -0.349 RESID 44 (M): CA 55.710 55.710 55.915 -0.205 RESID 44 (M): CB 32.989 32.989 31.507 1.482 RESID 44 (M): H 8.037 8.037 7.670 0.367 RESID 45 (D): N 121.980 121.980 121.594 0.386 RESID 45 (D): HA 4.521 4.521 4.749 -0.228 RESID 45 (D): C 176.022 176.022 175.561 0.461 RESID 45 (D): CA 54.371 54.371 53.072 1.298 RESID 45 (D): CB 41.147 41.147 39.723 1.424 RESID 45 (D): H 8.230 8.230 8.816 -0.586 RESID 46 (L): N 122.192 122.192 114.979 7.213 RESID 46 (L): HA 4.144 4.144 4.591 -0.447 RESID 46 (L): C 177.018 177.018 177.337 -0.319 RESID 46 (L): CA 55.913 55.913 54.847 1.065 RESID 46 (L): CB 42.176 42.176 42.214 -0.038 RESID 46 (L): H 8.028 8.028 7.353 0.675 RESID 47 (D): N 120.573 120.573 121.567 -0.994 RESID 47 (D): HA 4.525 4.525 4.581 -0.056 RESID 47 (D): C 176.370 176.370 176.358 0.012 RESID 47 (D): CA 54.207 54.207 54.901 -0.694 RESID 47 (D): CB 41.154 41.154 39.226 1.928 RESID 47 (D): H 8.238 8.238 8.304 -0.066 RESID 48 (C): N 118.464 118.464 118.470 -0.006 RESID 48 (C): HA 4.429 4.429 4.239 0.190 RESID 48 (C): C 174.340 174.340 174.815 -0.475 RESID 48 (C): CA 58.513 58.513 58.729 -0.216 RESID 48 (C): CB 27.953 27.953 28.011 -0.058 RESID 48 (C): H 8.068 8.068 7.857 0.211 RESID 49 (S): N 116.784 116.784 116.534 0.250 RESID 49 (S): HA 4.302 4.302 4.292 0.010 RESID 49 (S): C 173.897 173.897 174.220 -0.323 RESID 49 (S): CA 58.718 58.718 58.361 0.357 RESID 49 (S): CB 63.636 63.636 61.438 2.198 RESID 49 (S): H 8.185 8.185 8.076 0.109 RESID 50 (Y): N 120.886 120.886 119.773 1.113 RESID 50 (Y): HA 4.512 4.512 4.548 -0.036 RESID 50 (Y): C 174.818 174.818 176.423 -1.605 RESID 50 (Y): CA 57.486 57.486 58.317 -0.831 RESID 50 (Y): CB 38.796 38.796 38.134 0.662 RESID 50 (Y): H 7.776 7.776 7.395 0.381 RESID 51 (E): N 122.800 122.800 119.263 3.537 RESID 51 (E): HA 4.555 4.555 4.851 -0.296 RESID 51 (E): C 174.508 174.508 174.316 0.192 RESID 51 (E): CA 53.928 53.928 53.046 0.882 RESID 51 (E): CB 30.225 30.225 30.977 -0.752 RESID 51 (E): H 8.026 8.026 7.964 0.062 RESID 52 (P): HA 4.302 4.302 4.475 -0.173 RESID 52 (P): C 176.065 176.065 177.370 -1.305 RESID 52 (P): CA 63.684 63.684 62.655 1.029 RESID 52 (P): CB 31.563 31.563 32.224 -0.661 RESID 53 (S): N 110.611 110.611 115.503 -4.892 RESID 53 (S): HA 4.302 4.302 4.348 -0.046 RESID 53 (S): C 173.858 173.858 173.896 -0.038 RESID 53 (S): CA 58.508 58.508 58.215 0.293 RESID 53 (S): CB 63.636 63.636 61.014 2.622 RESID 53 (S): H 7.934 7.934 8.536 -0.602 RESID 54 (N): N 121.155 121.155 122.119 -0.964 RESID 54 (N): HA 4.878 4.878 4.802 0.076 RESID 54 (N): C 174.167 174.167 175.301 -1.134 RESID 54 (N): CA 51.471 51.471 52.653 -1.182 RESID 54 (N): CB 39.004 39.004 38.435 0.569 RESID 54 (N): H 7.666 7.666 7.863 -0.197 RESID 55 (P): HA 4.029 4.029 4.263 -0.234 RESID 55 (P): C 177.787 177.787 178.580 -0.793 RESID 55 (P): CA 65.586 65.586 65.761 -0.175 RESID 55 (P): CB 32.363 32.363 32.089 0.274 RESID 56 (E): N 117.292 117.292 118.525 -1.233 RESID 56 (E): HA 4.070 4.070 4.165 -0.095 RESID 56 (E): C 179.258 179.258 179.191 0.067 RESID 56 (E): CA 59.472 59.472 60.077 -0.605 RESID 56 (E): CB 29.124 29.124 28.371 0.753 RESID 56 (E): H 8.153 8.153 8.805 -0.652 RESID 57 (V): N 120.730 120.730 120.538 0.192 RESID 57 (V): HA 3.568 3.568 3.815 -0.247 RESID 57 (V): C 178.039 178.039 178.066 -0.027 RESID 57 (V): CA 65.965 65.965 66.388 -0.423 RESID 57 (V): CB 31.985 31.985 31.558 0.427 RESID 57 (V): H 7.556 7.556 7.826 -0.270 RESID 58 (I): N 119.892 119.892 119.377 0.515 RESID 58 (I): HA 3.710 3.710 3.642 0.068 RESID 58 (I): C 178.096 178.096 177.775 0.321 RESID 58 (I): CA 65.212 65.212 64.283 0.929 RESID 58 (I): CB 37.318 37.318 36.509 0.809 RESID 58 (I): H 7.784 7.784 8.474 -0.690 RESID 59 (H): N 117.644 117.644 119.806 -2.162 RESID 59 (H): HA 4.147 4.147 4.394 -0.247 RESID 59 (H): C 177.576 177.576 177.772 -0.196 RESID 59 (H): CA 60.495 60.495 60.823 -0.328 RESID 59 (H): CB 30.279 30.279 30.379 -0.100 RESID 59 (H): H 8.350 8.350 8.640 -0.290 RESID 60 (R): N 118.248 118.248 118.962 -0.714 RESID 60 (R): HA 4.046 4.046 4.055 -0.009 RESID 60 (R): C 179.642 179.642 178.521 1.121 RESID 60 (R): CA 59.946 59.946 60.196 -0.250 RESID 60 (R): CB 30.307 30.307 30.084 0.223 RESID 60 (R): H 7.776 7.776 8.144 -0.368 RESID 61 (Q): N 119.475 119.475 118.614 0.861 RESID 61 (Q): HA 4.066 4.066 4.070 -0.004 RESID 61 (Q): C 178.650 178.650 178.651 -0.001 RESID 61 (Q): CA 59.025 59.025 58.852 0.173 RESID 61 (Q): CB 28.152 28.152 28.613 -0.461 RESID 61 (Q): H 8.460 8.460 7.600 0.860 RESID 62 (L): N 117.882 117.882 119.527 -1.645 RESID 62 (L): HA 4.128 4.128 4.256 -0.128 RESID 62 (L): C 179.260 179.260 178.720 0.540 RESID 62 (L): CA 57.995 57.995 56.972 1.023 RESID 62 (L): CB 41.631 41.631 41.138 0.493 RESID 62 (L): H 8.742 8.742 8.198 0.544 RESID 63 (N): N 117.409 117.409 118.832 -1.423 RESID 63 (N): HA 4.230 4.230 4.151 0.079 RESID 63 (N): C 178.050 178.050 177.706 0.344 RESID 63 (N): CA 56.665 56.665 56.508 0.157 RESID 63 (N): CB 38.678 38.678 38.552 0.126 RESID 63 (N): H 8.279 8.279 8.407 -0.128 RESID 64 (R): N 119.753 119.753 119.106 0.647 RESID 64 (R): HA 4.042 4.042 4.071 -0.029 RESID 64 (R): C 178.914 178.914 178.845 0.069 RESID 64 (R): CA 58.860 58.860 58.459 0.401 RESID 64 (R): CB 29.769 29.769 29.744 0.024 RESID 64 (R): H 7.784 7.784 7.900 -0.116 RESID 65 (L): N 120.009 120.009 119.258 0.751 RESID 65 (L): HA 3.939 3.939 4.003 -0.064 RESID 65 (L): C 178.481 178.481 178.884 -0.403 RESID 65 (L): CA 58.307 58.307 57.527 0.780 RESID 65 (L): CB 42.457 42.457 41.597 0.860 RESID 65 (L): H 7.779 7.779 7.349 0.430 RESID 66 (F): N 118.503 118.503 119.888 -1.385 RESID 66 (F): HA 3.975 3.975 4.554 -0.579 RESID 66 (F): C 178.269 178.269 176.265 2.004 RESID 66 (F): CA 60.837 60.837 59.814 1.023 RESID 66 (F): CB 38.751 38.751 39.247 -0.496 RESID 66 (F): H 8.287 8.287 7.857 0.430 RESID 67 (A): N 119.206 119.206 120.346 -1.140 RESID 67 (A): HA 3.899 3.899 4.008 -0.109 RESID 67 (A): C 178.876 178.876 179.442 -0.566 RESID 67 (A): CA 53.658 53.658 53.839 -0.181 RESID 67 (A): CB 18.041 18.041 18.702 -0.661 RESID 67 (A): H 7.902 7.902 7.786 0.116 RESID 68 (Q): N 115.534 115.534 116.604 -1.070 RESID 68 (Q): HA 4.115 4.115 4.239 -0.124 RESID 68 (Q): C 177.274 177.274 176.932 0.342 RESID 68 (Q): CA 56.396 56.396 56.273 0.123 RESID 68 (Q): CB 28.841 28.841 29.706 -0.865 RESID 68 (Q): H 7.572 7.572 7.739 -0.167 RESID 69 (G): N 106.861 106.861 104.447 2.414 RESID 69 (G): C 173.690 173.690 173.438 0.252 RESID 69 (G): CA 43.887 43.887 44.793 -0.906 RESID 69 (G): H 7.486 7.486 7.498 -0.012 RESID 70 (M): N 119.355 119.355 119.356 -0.001 RESID 70 (M): HA 4.117 4.117 4.245 -0.128 RESID 70 (M): C 177.743 177.743 177.214 0.529 RESID 70 (M): CA 57.396 57.396 58.584 -1.188 RESID 70 (M): CB 30.638 30.638 32.597 -1.959 RESID 70 (M): H 8.245 8.245 8.491 -0.246 RESID 71 (A): N 120.691 120.691 122.539 -1.848 RESID 71 (A): HA 4.063 4.063 4.153 -0.090 RESID 71 (A): C 181.027 181.027 179.717 1.310 RESID 71 (A): CA 55.642 55.642 54.829 0.813 RESID 71 (A): CB 17.565 17.565 17.996 -0.431 RESID 71 (A): H 8.624 8.624 8.396 0.228 RESID 72 (T): N 116.354 116.354 115.845 0.509 RESID 72 (T): HA 3.825 3.825 3.995 -0.170 RESID 72 (T): C 174.861 174.861 176.500 -1.639 RESID 72 (T): CA 66.992 66.992 66.447 0.545 RESID 72 (T): CB 68.355 68.355 68.608 -0.252 RESID 72 (T): H 7.525 7.525 7.849 -0.324 RESID 73 (W): N 122.292 122.292 123.289 -0.997 RESID 73 (W): HA 4.331 4.331 4.256 0.075 RESID 73 (W): C 176.757 176.757 177.499 -0.742 RESID 73 (W): CA 60.559 60.559 61.179 -0.620 RESID 73 (W): CB 30.356 30.356 29.904 0.452 RESID 73 (W): H 8.090 8.090 8.556 -0.466 RESID 74 (K): N 115.768 115.768 118.883 -3.115 RESID 74 (K): HA 3.739 3.739 3.993 -0.254 RESID 74 (K): C 178.957 178.957 179.105 -0.148 RESID 74 (K): CA 60.433 60.433 59.526 0.907 RESID 74 (K): CB 32.322 32.322 32.237 0.085 RESID 74 (K): H 9.001 9.001 7.733 1.268 RESID 75 (S): N 115.378 115.378 116.900 -1.522 RESID 75 (S): HA 4.211 4.211 4.281 -0.070 RESID 75 (S): C 175.465 175.465 176.526 -1.061 RESID 75 (S): CA 61.999 61.999 62.353 -0.354 RESID 75 (S): CB 63.160 63.160 63.405 -0.245 RESID 75 (S): H 7.604 7.604 8.242 -0.638 RESID 76 (F): N 121.707 121.707 123.769 -2.062 RESID 76 (F): HA 4.016 4.016 4.225 -0.209 RESID 76 (F): C 175.983 175.983 176.994 -1.011 RESID 76 (F): CA 61.482 61.482 61.281 0.201 RESID 76 (F): CB 38.279 38.279 38.855 -0.576 RESID 76 (F): H 8.200 8.200 8.433 -0.233 RESID 77 (I): N 117.448 117.448 118.472 -1.024 RESID 77 (I): HA 3.331 3.331 3.238 0.093 RESID 77 (I): C 177.919 177.919 177.791 0.128 RESID 77 (I): CA 60.494 60.494 63.514 -3.020 RESID 77 (I): CB 34.722 34.722 35.999 -1.277 RESID 77 (I): H 8.193 8.193 8.342 -0.149 RESID 78 (N): N 119.831 119.831 118.987 0.844 RESID 78 (N): HA 4.218 4.218 4.418 -0.200 RESID 78 (N): C 177.228 177.228 177.806 -0.578 RESID 78 (N): CA 57.791 57.791 56.961 0.830 RESID 78 (N): CB 39.304 39.304 38.399 0.905 RESID 78 (N): H 8.224 8.224 7.855 0.369 RESID 79 (D): N 119.402 119.402 121.673 -2.271 RESID 79 (D): HA 4.489 4.489 4.496 -0.007 RESID 79 (D): C 177.600 177.600 178.067 -0.467 RESID 79 (D): CA 57.575 57.575 57.571 0.004 RESID 79 (D): CB 39.917 39.917 40.865 -0.948 RESID 79 (D): H 8.028 8.028 7.645 0.383 RESID 80 (L): N 122.293 122.293 122.223 0.070 RESID 80 (L): HA 3.488 3.488 3.738 -0.250 RESID 80 (L): C 178.561 178.561 178.141 0.420 RESID 80 (L): CA 59.332 59.332 58.323 1.009 RESID 80 (L): CB 42.380 42.380 41.383 0.997 RESID 80 (L): H 8.491 8.491 8.226 0.265 RESID 81 (C): N 114.479 114.479 116.193 -1.714 RESID 81 (C): HA 3.931 3.931 4.128 -0.197 RESID 81 (C): C 176.754 176.754 176.644 0.110 RESID 81 (C): CA 63.543 63.543 60.781 2.763 RESID 81 (C): CB 26.657 26.657 26.416 0.240 RESID 81 (C): H 8.169 8.169 8.397 -0.228 RESID 82 (F): N 115.964 115.964 122.207 -6.243 RESID 82 (F): HA 4.322 4.322 4.241 0.081 RESID 82 (F): C 178.485 178.485 177.821 0.664 RESID 82 (F): CA 60.876 60.876 61.496 -0.620 RESID 82 (F): CB 39.831 39.831 39.535 0.297 RESID 82 (F): H 7.863 7.863 7.468 0.395 RESID 83 (E): N 116.314 116.314 118.939 -2.625 RESID 83 (E): HA 4.045 4.045 4.180 -0.135 RESID 83 (E): C 177.877 177.877 178.038 -0.161 RESID 83 (E): CA 58.745 58.745 58.960 -0.215 RESID 83 (E): CB 30.278 30.278 29.952 0.326 RESID 83 (E): H 9.049 9.049 8.741 0.308 RESID 84 (L): N 116.042 116.042 117.348 -1.306 RESID 84 (L): HA 4.237 4.237 4.182 0.055 RESID 84 (L): C 175.868 175.868 177.235 -1.367 RESID 84 (L): CA 53.657 53.657 54.690 -1.033 RESID 84 (L): CB 40.104 40.104 41.486 -1.382 RESID 84 (L): H 7.713 7.713 7.380 0.333 RESID 85 (D): N 116.940 116.940 116.643 0.297 RESID 85 (D): HA 4.250 4.250 4.047 0.203 RESID 85 (D): C 174.424 174.424 175.472 -1.048 RESID 85 (D): CA 54.685 54.685 56.404 -1.719 RESID 85 (D): CB 38.821 38.821 39.949 -1.128 RESID 85 (D): H 7.164 7.164 7.845 -0.681 RESID 87 (P): HA 4.406 4.406 4.564 -0.158 RESID 87 (P): C 177.572 177.572 176.715 0.857 RESID 87 (P): CA 63.159 63.159 62.776 0.383 RESID 87 (P): CB 32.260 32.260 29.515 2.744 RESID 88 (L): N 122.410 122.410 116.184 6.226 RESID 88 (L): HA 3.931 3.931 3.884 0.047 RESID 88 (L): C 179.214 179.214 177.149 2.065 RESID 88 (L): CA 57.281 57.281 57.135 0.146 RESID 88 (L): CB 41.080 41.080 41.442 -0.362 RESID 88 (L): H 8.271 8.271 7.573 0.698 RESID 91 (E): N 121.224 121.224 122.157 -0.933 RESID 91 (E): HA 3.537 3.537 3.905 -0.368 RESID 91 (E): C 176.926 176.926 178.200 -1.274 RESID 91 (E): CA 61.079 61.079 60.434 0.645 RESID 91 (E): CB 29.485 29.485 29.525 -0.040 RESID 91 (E): H 7.775 7.775 8.469 -0.694 RESID 92 (I): N 115.836 115.836 118.900 -3.064 RESID 92 (I): HA 3.910 3.910 4.018 -0.108 RESID 92 (I): C 177.704 177.704 175.814 1.890 RESID 92 (I): CA 66.030 66.030 64.460 1.570 RESID 92 (I): CB 34.451 34.451 34.766 -0.315 RESID 92 (I): H 8.259 8.259 8.526 -0.267 RESID 93 (P): HA 4.117 4.117 4.160 -0.043 RESID 93 (P): C 178.653 178.653 178.141 0.512 RESID 93 (P): CA 66.003 66.003 66.037 -0.034 RESID 93 (P): CB 31.136 31.136 31.137 -0.001 RESID 94 (L): N 114.952 114.952 116.129 -1.177 RESID 94 (L): HA 4.126 4.126 4.363 -0.237 RESID 94 (L): C 180.119 180.119 179.838 0.281 RESID 94 (L): CA 57.785 57.785 57.431 0.354 RESID 94 (L): CB 42.760 42.760 41.231 1.529 RESID 94 (L): H 7.657 7.657 7.934 -0.277 RESID 95 (V): N 119.986 119.986 119.100 0.886 RESID 95 (V): HA 4.008 4.008 4.135 -0.127 RESID 95 (V): C 177.559 177.559 177.941 -0.382 RESID 95 (V): CA 66.666 66.666 66.397 0.270 RESID 95 (V): CB 31.714 31.714 31.759 -0.045 RESID 95 (V): H 8.873 8.873 8.386 0.487 RESID 96 (S): N 111.863 111.863 112.217 -0.354 RESID 96 (S): HA 4.598 4.598 4.520 0.078 RESID 96 (S): C 175.113 175.113 174.951 0.162 RESID 96 (S): CA 59.163 59.163 58.336 0.827 RESID 96 (S): CB 63.552 63.552 63.207 0.345 RESID 96 (S): H 7.823 7.823 8.357 -0.534 RESID 97 (I): N 120.300 120.300 121.365 -1.065 RESID 97 (I): HA 3.819 3.819 3.643 0.176 RESID 97 (I): C 174.601 174.601 175.733 -1.132 RESID 97 (I): CA 63.804 63.804 62.920 0.883 RESID 97 (I): CB 39.059 39.059 37.790 1.269 RESID 97 (I): H 7.014 7.014 7.301 -0.287 RESID 98 (W): N 120.222 120.222 117.559 2.663 RESID 98 (W): HA 4.062 4.062 4.593 -0.531 RESID 98 (W): C 176.502 176.502 174.987 1.515 RESID 98 (W): CA 57.790 57.790 55.188 2.602 RESID 98 (W): CB 28.963 28.963 30.868 -1.905 RESID 98 (W): H 7.651 7.651 7.245 0.406 RESID 99 (G): N 109.003 109.003 107.419 1.584 RESID 99 (G): C 170.846 170.846 173.303 -2.457 RESID 99 (G): CA 44.637 44.637 44.280 0.357 RESID 99 (G): H 7.240 7.240 8.357 -1.117 RESID 100 (P): HA 4.299 4.299 4.645 -0.346 RESID 100 (P): C 176.200 176.200 176.061 0.139 RESID 100 (P): CA 63.004 63.004 62.959 0.045 RESID 100 (P): CB 31.808 31.808 30.485 1.323 N HA C CA CB H RESID 3 (L): 2.521 -0.083 -0.527 -0.252 -0.923 -1.044 RESID 4 (G): 3.807 ----- -1.219 -1.723 ----- -0.724 RESID 5 (S): -0.384 0.233 -0.285 -1.545 1.427 -0.055 RESID 6 (M): 4.064 0.089 0.672 -1.156 1.008 0.286 RESID 7 (D): 3.504 -0.266 0.210 -0.359 -0.962 0.234 RESID 8 (A): 0.520 0.073 0.416 -1.013 0.115 -0.027 RESID 9 (E): 0.096 0.207 -1.108 -1.298 0.837 -0.433 RESID 10 (S): -0.276 -0.054 0.208 -0.496 0.043 0.073 RESID 11 (I): 0.678 -0.119 -1.035 -0.308 0.423 0.302 RESID 12 (R): 4.239 -0.357 0.312 1.720 -1.464 0.223 RESID 13 (L): -0.729 0.170 1.294 0.116 2.446 -0.066 RESID 16 (E): -0.221 0.164 0.960 -0.091 -0.206 -0.340 RESID 17 (N): 0.483 0.042 0.099 -0.215 0.039 0.181 RESID 18 (L): 4.560 -0.114 -0.221 0.039 1.661 -0.153 RESID 19 (W): -2.767 -0.252 0.527 0.678 -0.233 0.092 RESID 20 (A): -3.490 0.076 1.307 0.273 0.267 0.392 RESID 21 (W): -1.521 -0.353 -0.048 0.793 -0.972 0.462 RESID 22 (L): 1.649 -0.214 -0.532 -0.285 0.932 0.625 RESID 23 (V): 0.182 -0.021 0.146 0.796 0.637 0.332 RESID 24 (R): 3.138 -0.269 0.150 2.905 0.586 0.416 RESID 25 (L): -1.010 -0.209 1.317 1.051 0.651 -0.392 RESID 26 (L): 0.397 -0.100 0.353 -0.031 0.050 -0.188 RESID 27 (S): 1.768 -0.211 -0.169 1.143 0.153 0.619 RESID 28 (K): -0.153 -0.036 -0.288 -0.023 -0.348 -0.395 RESID 29 (N): 0.091 0.073 -1.527 1.062 2.709 -0.160 RESID 30 (P): ----- 0.076 1.513 0.911 -0.574 ----- RESID 31 (E): 1.041 0.019 0.445 -0.167 -0.161 -0.238 RESID 32 (W): -0.052 -0.397 -0.041 0.812 -0.680 0.398 RESID 33 (L): -2.684 0.007 -1.041 -0.022 0.224 -0.260 RESID 34 (S): -1.746 -0.094 0.275 0.113 0.194 0.052 RESID 35 (A): -2.302 -0.132 1.555 0.320 -0.321 0.128 RESID 36 (K): 0.500 -0.289 0.519 -0.809 -1.765 0.558 RESID 37 (L): -0.085 -0.161 -0.043 0.113 -0.225 0.152 RESID 38 (R): -1.198 -0.028 0.012 0.309 0.816 -0.559 RESID 39 (S): -1.708 -0.024 0.145 0.416 0.212 -0.394 RESID 40 (F): -1.287 0.169 -0.471 -0.147 2.160 0.689 RESID 41 (L): -0.444 0.373 -1.445 -0.751 0.497 -0.080 RESID 42 (P): ----- -0.049 0.349 -1.137 -0.321 ----- RESID 43 (T): 2.525 -0.083 0.657 0.889 0.201 -0.274 RESID 44 (M): 1.943 0.141 -0.349 -0.205 1.482 0.367 RESID 45 (D): 0.386 -0.228 0.461 1.298 1.424 -0.586 RESID 46 (L): 7.213 -0.447 -0.319 1.065 -0.038 0.675 RESID 47 (D): -0.994 -0.056 0.012 -0.694 1.928 -0.066 RESID 48 (C): -0.006 0.190 -0.475 -0.216 -0.058 0.211 RESID 49 (S): 0.250 0.010 -0.323 0.357 2.198 0.109 RESID 50 (Y): 1.113 -0.036 -1.605 -0.831 0.662 0.381 RESID 51 (E): 3.537 -0.296 0.192 0.882 -0.752 0.062 RESID 52 (P): ----- -0.173 -1.305 1.029 -0.661 ----- RESID 53 (S): -4.892 -0.046 -0.038 0.293 2.622 -0.602 RESID 54 (N): -0.964 0.076 -1.134 -1.182 0.569 -0.197 RESID 55 (P): ----- -0.234 -0.793 -0.175 0.274 ----- RESID 56 (E): -1.233 -0.095 0.067 -0.605 0.753 -0.652 RESID 57 (V): 0.192 -0.247 -0.027 -0.423 0.427 -0.270 RESID 58 (I): 0.515 0.068 0.321 0.929 0.809 -0.690 RESID 59 (H): -2.162 -0.247 -0.196 -0.328 -0.100 -0.290 RESID 60 (R): -0.714 -0.009 1.121 -0.250 0.223 -0.368 RESID 61 (Q): 0.861 -0.004 -0.001 0.173 -0.461 0.860 RESID 62 (L): -1.645 -0.128 0.540 1.023 0.493 0.544 RESID 63 (N): -1.423 0.079 0.344 0.157 0.126 -0.128 RESID 64 (R): 0.647 -0.029 0.069 0.401 0.024 -0.116 RESID 65 (L): 0.751 -0.064 -0.403 0.780 0.860 0.430 RESID 66 (F): -1.385 -0.579 2.004 1.023 -0.496 0.430 RESID 67 (A): -1.140 -0.109 -0.566 -0.181 -0.661 0.116 RESID 68 (Q): -1.070 -0.124 0.342 0.123 -0.865 -0.167 RESID 69 (G): 2.414 ----- 0.252 -0.906 ----- -0.012 RESID 70 (M): -0.001 -0.128 0.529 -1.188 -1.959 -0.246 RESID 71 (A): -1.848 -0.090 1.310 0.813 -0.431 0.228 RESID 72 (T): 0.509 -0.170 -1.639 0.545 -0.252 -0.324 RESID 73 (W): -0.997 0.075 -0.742 -0.620 0.452 -0.466 RESID 74 (K): -3.115 -0.254 -0.148 0.907 0.085 1.268 RESID 75 (S): -1.522 -0.070 -1.061 -0.354 -0.245 -0.638 RESID 76 (F): -2.062 -0.209 -1.011 0.201 -0.576 -0.233 RESID 77 (I): -1.024 0.093 0.128 -3.020 -1.277 -0.149 RESID 78 (N): 0.844 -0.200 -0.578 0.830 0.905 0.369 RESID 79 (D): -2.271 -0.007 -0.467 0.004 -0.948 0.383 RESID 80 (L): 0.070 -0.250 0.420 1.009 0.997 0.265 RESID 81 (C): -1.714 -0.197 0.110 2.763 0.240 -0.228 RESID 82 (F): -6.243 0.081 0.664 -0.620 0.297 0.395 RESID 83 (E): -2.625 -0.135 -0.161 -0.215 0.326 0.308 RESID 84 (L): -1.306 0.055 -1.367 -1.033 -1.382 0.333 RESID 85 (D): 0.297 0.203 -1.048 -1.719 -1.128 -0.681 RESID 87 (P): ----- -0.158 0.857 0.383 2.744 ----- RESID 88 (L): 6.226 0.047 2.065 0.146 -0.362 0.698 RESID 91 (E): -0.933 -0.368 -1.274 0.645 -0.040 -0.694 RESID 92 (I): -3.064 -0.108 1.890 1.570 -0.315 -0.267 RESID 93 (P): ----- -0.043 0.512 -0.034 -0.001 ----- RESID 94 (L): -1.177 -0.237 0.281 0.354 1.529 -0.277 RESID 95 (V): 0.886 -0.127 -0.382 0.270 -0.045 0.487 RESID 96 (S): -0.354 0.078 0.162 0.827 0.345 -0.534 RESID 97 (I): -1.065 0.176 -1.132 0.883 1.269 -0.287 RESID 98 (W): 2.663 -0.531 1.515 2.602 -1.905 0.406 RESID 99 (G): 1.584 ----- -2.457 0.357 ----- -1.117 RESID 100 (P): ----- -0.346 0.139 0.045 1.323 ----- DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 86 Average Difference: 0.027 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 97 Average Difference: 0.078 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 94 Average Difference: 0.004 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 94 Average Difference: -0.139 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 91 Average Difference: -0.204 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 86 Average Difference: 0.006 +/- 0.445 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.512 -0.102 RESID 2 (P): C 176.929 176.929 175.793 1.136 RESID 2 (P): CA 63.141 63.141 63.583 -0.442 RESID 2 (P): CB 32.234 32.234 32.264 -0.029 RESID 3 (L): N 121.746 121.746 122.588 -0.842 RESID 3 (L): HA 4.277 4.277 4.587 -0.310 RESID 3 (L): C 177.789 177.789 178.280 -0.491 RESID 3 (L): CA 55.367 55.367 54.200 1.167 RESID 3 (L): CB 42.157 42.157 43.819 -1.662 RESID 3 (L): H 8.420 8.420 7.916 0.504 RESID 4 (G): N 109.400 109.400 109.958 -0.558 RESID 4 (G): C 174.208 174.208 174.971 -0.763 RESID 4 (G): CA 45.255 45.255 46.101 -0.846 RESID 4 (G): H 8.326 8.326 8.867 -0.541 RESID 5 (S): N 115.339 115.339 120.127 -4.788 RESID 5 (S): HA 4.363 4.363 4.640 -0.277 RESID 5 (S): C 174.549 174.549 174.093 0.456 RESID 5 (S): CA 58.443 58.443 58.365 0.078 RESID 5 (S): CB 63.773 63.773 64.392 -0.619 RESID 5 (S): H 8.098 8.098 8.166 -0.068 RESID 6 (M): N 121.404 121.404 123.508 -2.104 RESID 6 (M): HA 4.427 4.427 4.654 -0.227 RESID 6 (M): C 175.724 175.724 175.607 0.117 RESID 6 (M): CA 55.612 55.612 55.263 0.349 RESID 6 (M): CB 32.874 32.874 34.020 -1.146 RESID 6 (M): H 8.326 8.326 8.623 -0.297 RESID 7 (D): N 120.769 120.769 120.609 0.160 RESID 7 (D): HA 4.517 4.517 4.777 -0.260 RESID 7 (D): C 176.111 176.111 176.577 -0.466 RESID 7 (D): CA 54.136 54.136 54.462 -0.327 RESID 7 (D): CB 41.285 41.285 40.233 1.052 RESID 7 (D): H 8.114 8.114 8.280 -0.166 RESID 8 (A): N 123.543 123.543 121.066 2.477 RESID 8 (A): HA 4.059 4.059 4.279 -0.220 RESID 8 (A): C 178.788 178.788 178.947 -0.159 RESID 8 (A): CA 53.931 53.931 53.808 0.123 RESID 8 (A): CB 18.927 18.927 18.847 0.080 RESID 8 (A): H 8.248 8.248 8.149 0.099 RESID 9 (E): N 118.034 118.034 118.548 -0.514 RESID 9 (E): HA 4.126 4.126 3.986 0.140 RESID 9 (E): C 177.485 177.485 178.651 -1.166 RESID 9 (E): CA 57.840 57.840 59.351 -1.511 RESID 9 (E): CB 29.602 29.602 28.140 1.462 RESID 9 (E): H 8.255 8.255 7.925 0.330 RESID 10 (S): N 115.260 115.260 114.407 0.853 RESID 10 (S): HA 4.232 4.232 4.234 -0.002 RESID 10 (S): C 175.552 175.552 175.527 0.025 RESID 10 (S): CA 60.015 60.015 61.430 -1.415 RESID 10 (S): CB 63.225 63.225 62.898 0.327 RESID 10 (S): H 7.992 7.992 8.178 -0.186 RESID 11 (I): N 121.199 121.199 118.325 2.874 RESID 11 (I): HA 3.890 3.890 3.970 -0.080 RESID 11 (I): C 176.411 176.411 177.016 -0.605 RESID 11 (I): CA 62.750 62.750 62.379 0.371 RESID 11 (I): CB 38.273 38.273 37.977 0.296 RESID 11 (I): H 7.729 7.729 7.454 0.275 RESID 12 (R): N 121.248 121.248 117.966 3.282 RESID 12 (R): HA 4.113 4.113 4.263 -0.150 RESID 12 (R): C 176.970 176.970 176.645 0.325 RESID 12 (R): CA 57.077 57.077 57.946 -0.869 RESID 12 (R): CB 30.496 30.496 31.083 -0.587 RESID 12 (R): H 7.853 7.853 7.692 0.161 RESID 13 (L): N 120.701 120.701 116.407 4.294 RESID 13 (L): HA 4.218 4.218 4.438 -0.220 RESID 13 (L): C 177.620 177.620 174.869 2.751 RESID 13 (L): CA 55.297 55.297 55.762 -0.465 RESID 13 (L): CB 42.174 42.174 42.634 -0.460 RESID 13 (L): H 8.020 8.020 8.317 -0.297 RESID 16 (E): N 120.417 120.417 121.884 -1.467 RESID 16 (E): HA 4.125 4.125 4.016 0.109 RESID 16 (E): C 178.929 178.929 177.936 0.993 RESID 16 (E): CA 59.605 59.605 59.680 -0.075 RESID 16 (E): CB 29.391 29.391 29.555 -0.164 RESID 16 (E): H 8.465 8.465 9.019 -0.554 RESID 17 (N): N 118.855 118.855 118.378 0.477 RESID 17 (N): HA 4.619 4.619 4.568 0.051 RESID 17 (N): C 177.835 177.835 178.008 -0.173 RESID 17 (N): CA 55.538 55.538 56.048 -0.510 RESID 17 (N): CB 38.211 38.211 38.156 0.055 RESID 17 (N): H 8.428 8.428 8.798 -0.370 RESID 18 (L): N 123.972 123.972 120.141 3.831 RESID 18 (L): HA 4.220 4.220 4.443 -0.223 RESID 18 (L): C 178.248 178.248 178.271 -0.023 RESID 18 (L): CA 57.885 57.885 57.783 0.102 RESID 18 (L): CB 41.697 41.697 40.902 0.795 RESID 18 (L): H 8.208 8.208 8.160 0.048 RESID 19 (W): N 119.362 119.362 122.042 -2.680 RESID 19 (W): HA 4.166 4.166 4.317 -0.151 RESID 19 (W): C 177.617 177.617 177.487 0.130 RESID 19 (W): CA 60.896 60.896 60.681 0.215 RESID 19 (W): CB 29.427 29.427 29.694 -0.267 RESID 19 (W): H 8.316 8.316 8.151 0.165 RESID 20 (A): N 118.581 118.581 121.719 -3.138 RESID 20 (A): HA 4.050 4.050 3.940 0.110 RESID 20 (A): C 180.422 180.422 179.049 1.373 RESID 20 (A): CA 55.164 55.164 55.333 -0.169 RESID 20 (A): CB 18.040 18.040 17.846 0.195 RESID 20 (A): H 7.957 7.957 8.105 -0.148 RESID 21 (W): N 119.753 119.753 120.787 -1.034 RESID 21 (W): HA 3.893 3.893 4.264 -0.371 RESID 21 (W): C 177.494 177.494 177.757 -0.263 RESID 21 (W): CA 62.098 62.098 59.811 2.287 RESID 21 (W): CB 28.643 28.643 29.874 -1.231 RESID 21 (W): H 8.043 8.043 7.713 0.330 RESID 22 (L): N 122.136 122.136 120.814 1.322 RESID 22 (L): HA 3.439 3.439 3.547 -0.108 RESID 22 (L): C 178.075 178.075 178.662 -0.587 RESID 22 (L): CA 57.755 57.755 57.929 -0.174 RESID 22 (L): CB 41.970 41.970 41.164 0.805 RESID 22 (L): H 8.553 8.553 8.219 0.334 RESID 23 (V): N 118.034 118.034 118.381 -0.347 RESID 23 (V): HA 3.313 3.313 3.218 0.095 RESID 23 (V): C 178.401 178.401 178.135 0.266 RESID 23 (V): CA 67.124 67.124 66.757 0.367 RESID 23 (V): CB 31.300 31.300 31.343 -0.043 RESID 23 (V): H 8.341 8.341 8.188 0.153 RESID 24 (R): N 120.377 120.377 117.818 2.559 RESID 24 (R): HA 3.814 3.814 3.936 -0.122 RESID 24 (R): C 179.205 179.205 178.597 0.608 RESID 24 (R): CA 60.104 60.104 59.252 0.852 RESID 24 (R): CB 30.036 30.036 30.156 -0.120 RESID 24 (R): H 7.856 7.856 7.926 -0.070 RESID 25 (L): N 121.668 121.668 120.650 1.018 RESID 25 (L): HA 3.663 3.663 3.931 -0.268 RESID 25 (L): C 179.943 179.943 178.816 1.127 RESID 25 (L): CA 58.048 58.048 57.190 0.858 RESID 25 (L): CB 41.028 41.028 41.123 -0.095 RESID 25 (L): H 7.838 7.838 7.763 0.075 RESID 26 (L): N 118.308 118.308 118.676 -0.368 RESID 26 (L): HA 3.911 3.911 3.972 -0.061 RESID 26 (L): C 179.471 179.471 179.322 0.149 RESID 26 (L): CA 57.473 57.473 57.365 0.108 RESID 26 (L): CB 41.029 41.029 40.728 0.301 RESID 26 (L): H 8.247 8.247 8.329 -0.082 RESID 27 (S): N 115.768 115.768 114.914 0.854 RESID 27 (S): HA 4.020 4.020 4.258 -0.238 RESID 27 (S): C 174.990 174.990 175.294 -0.304 RESID 27 (S): CA 61.755 61.755 60.675 1.080 RESID 27 (S): CB 62.755 62.755 62.838 -0.083 RESID 27 (S): H 8.436 8.436 8.272 0.164 RESID 28 (K): N 117.644 117.644 117.838 -0.194 RESID 28 (K): HA 4.314 4.314 4.384 -0.070 RESID 28 (K): C 175.979 175.979 175.965 0.014 RESID 28 (K): CA 56.187 56.187 56.264 -0.077 RESID 28 (K): CB 32.791 32.791 33.211 -0.420 RESID 28 (K): H 7.014 7.014 7.528 -0.514 RESID 29 (N): N 118.347 118.347 117.793 0.554 RESID 29 (N): HA 5.282 5.282 5.248 0.034 RESID 29 (N): C 171.835 171.835 173.444 -1.609 RESID 29 (N): CA 52.325 52.325 51.590 0.735 RESID 29 (N): CB 41.626 41.626 39.885 1.741 RESID 29 (N): H 7.611 7.611 7.936 -0.325 RESID 30 (P): HA 4.451 4.451 4.393 0.058 RESID 30 (P): C 179.560 179.560 178.244 1.316 RESID 30 (P): CA 65.869 65.869 64.975 0.894 RESID 30 (P): CB 31.402 31.402 32.033 -0.631 RESID 31 (E): N 119.636 119.636 118.218 1.418 RESID 31 (E): HA 4.126 4.126 4.145 -0.019 RESID 31 (E): C 179.253 179.253 178.630 0.623 RESID 31 (E): CA 59.672 59.672 59.377 0.295 RESID 31 (E): CB 28.365 28.365 29.262 -0.897 RESID 31 (E): H 8.593 8.593 8.730 -0.137 RESID 32 (W): N 122.293 122.293 121.989 0.304 RESID 32 (W): HA 4.033 4.033 4.391 -0.358 RESID 32 (W): C 178.055 178.055 177.863 0.192 RESID 32 (W): CA 61.856 61.856 60.907 0.949 RESID 32 (W): CB 29.116 29.116 29.766 -0.650 RESID 32 (W): H 7.933 7.933 7.387 0.546 RESID 33 (L): N 117.409 117.409 120.876 -3.467 RESID 33 (L): HA 3.890 3.890 3.846 0.044 RESID 33 (L): C 177.934 177.934 178.771 -0.837 RESID 33 (L): CA 58.178 58.178 58.038 0.140 RESID 33 (L): CB 41.558 41.558 41.443 0.115 RESID 33 (L): H 8.012 8.012 8.240 -0.228 RESID 34 (S): N 113.257 113.257 114.753 -1.496 RESID 34 (S): HA 3.975 3.975 4.081 -0.106 RESID 34 (S): C 176.363 176.363 176.510 -0.147 RESID 34 (S): CA 62.194 62.194 61.739 0.455 RESID 34 (S): CB 62.739 62.739 62.594 0.145 RESID 34 (S): H 8.335 8.335 8.106 0.229 RESID 35 (A): N 121.511 121.511 124.950 -3.439 RESID 35 (A): HA 3.957 3.957 3.939 0.018 RESID 35 (A): C 180.728 180.728 179.691 1.037 RESID 35 (A): CA 54.889 54.889 54.967 -0.077 RESID 35 (A): CB 17.775 17.775 18.062 -0.287 RESID 35 (A): H 7.391 7.391 7.451 -0.060 RESID 36 (K): N 118.386 118.386 117.715 0.671 RESID 36 (K): HA 3.834 3.834 3.990 -0.156 RESID 36 (K): C 179.578 179.578 179.047 0.531 RESID 36 (K): CA 56.597 56.597 57.660 -1.063 RESID 36 (K): CB 30.483 30.483 31.795 -1.312 RESID 36 (K): H 7.823 7.823 7.265 0.558 RESID 37 (L): N 119.480 119.480 119.886 -0.406 RESID 37 (L): HA 3.890 3.890 4.054 -0.164 RESID 37 (L): C 178.529 178.529 178.888 -0.359 RESID 37 (L): CA 58.647 58.647 58.407 0.240 RESID 37 (L): CB 41.148 41.148 41.318 -0.170 RESID 37 (L): H 8.725 8.725 8.372 0.353 RESID 38 (R): N 115.612 115.612 118.341 -2.729 RESID 38 (R): HA 3.997 3.997 4.038 -0.041 RESID 38 (R): C 177.661 177.661 177.943 -0.282 RESID 38 (R): CA 58.512 58.512 59.250 -0.738 RESID 38 (R): CB 29.935 29.935 30.030 -0.095 RESID 38 (R): H 7.446 7.446 7.807 -0.361 RESID 39 (S): N 111.883 111.883 114.049 -2.166 RESID 39 (S): HA 4.160 4.160 4.123 0.037 RESID 39 (S): C 175.401 175.401 175.500 -0.099 RESID 39 (S): CA 60.359 60.359 60.669 -0.310 RESID 39 (S): CB 63.228 63.228 62.586 0.642 RESID 39 (S): H 7.353 7.353 7.284 0.069 RESID 40 (F): N 117.136 117.136 118.100 -0.964 RESID 40 (F): HA 4.614 4.614 4.454 0.160 RESID 40 (F): C 175.852 175.852 175.912 -0.060 RESID 40 (F): CA 59.710 59.710 60.230 -0.520 RESID 40 (F): CB 41.694 41.694 39.733 1.961 RESID 40 (F): H 7.792 7.792 7.660 0.132 RESID 41 (L): N 119.050 119.050 118.882 0.168 RESID 41 (L): HA 4.877 4.877 4.785 0.092 RESID 41 (L): C 174.510 174.510 175.938 -1.428 RESID 41 (L): CA 52.092 52.092 51.295 0.797 RESID 41 (L): CB 42.037 42.037 40.510 1.527 RESID 41 (L): H 8.114 8.114 8.081 0.033 RESID 42 (P): HA 4.302 4.302 4.443 -0.141 RESID 42 (P): C 177.620 177.620 177.514 0.106 RESID 42 (P): CA 63.771 63.771 64.917 -1.146 RESID 42 (P): CB 31.681 31.681 32.088 -0.407 RESID 43 (T): N 109.752 109.752 113.004 -3.252 RESID 43 (T): HA 4.256 4.256 4.533 -0.277 RESID 43 (T): C 174.467 174.467 174.116 0.351 RESID 43 (T): CA 61.657 61.657 59.853 1.804 RESID 43 (T): CB 69.450 69.450 68.162 1.288 RESID 43 (T): H 7.671 7.671 8.160 -0.489 RESID 44 (M): N 121.568 121.568 122.303 -0.735 RESID 44 (M): HA 4.363 4.363 4.346 0.017 RESID 44 (M): C 175.373 175.373 175.349 0.024 RESID 44 (M): CA 55.710 55.710 56.306 -0.596 RESID 44 (M): CB 32.989 32.989 32.201 0.788 RESID 44 (M): H 8.037 8.037 7.661 0.376 RESID 45 (D): N 121.980 121.980 124.569 -2.589 RESID 45 (D): HA 4.521 4.521 4.872 -0.351 RESID 45 (D): C 176.022 176.022 175.629 0.393 RESID 45 (D): CA 54.371 54.371 53.909 0.462 RESID 45 (D): CB 41.147 41.147 40.469 0.678 RESID 45 (D): H 8.230 8.230 8.747 -0.517 RESID 46 (L): N 122.192 122.192 116.461 5.731 RESID 46 (L): HA 4.144 4.144 4.376 -0.232 RESID 46 (L): C 177.018 177.018 177.607 -0.589 RESID 46 (L): CA 55.913 55.913 55.898 0.015 RESID 46 (L): CB 42.176 42.176 41.967 0.209 RESID 46 (L): H 8.028 8.028 7.828 0.200 RESID 47 (D): N 120.573 120.573 118.689 1.884 RESID 47 (D): HA 4.525 4.525 4.386 0.139 RESID 47 (D): C 176.370 176.370 176.110 0.260 RESID 47 (D): CA 54.207 54.207 55.689 -1.482 RESID 47 (D): CB 41.154 41.154 40.658 0.496 RESID 47 (D): H 8.238 8.238 8.466 -0.228 RESID 48 (C): N 118.464 118.464 120.453 -1.989 RESID 48 (C): HA 4.429 4.429 4.523 -0.094 RESID 48 (C): C 174.340 174.340 174.221 0.119 RESID 48 (C): CA 58.513 58.513 58.872 -0.359 RESID 48 (C): CB 27.953 27.953 25.820 2.133 RESID 48 (C): H 8.068 8.068 7.331 0.737 RESID 49 (S): N 116.784 116.784 121.891 -5.107 RESID 49 (S): HA 4.302 4.302 4.204 0.098 RESID 49 (S): C 173.897 173.897 174.233 -0.336 RESID 49 (S): CA 58.718 58.718 56.544 2.174 RESID 49 (S): CB 63.636 63.636 62.136 1.500 RESID 49 (S): H 8.185 8.185 8.011 0.174 RESID 50 (Y): N 120.886 120.886 122.063 -1.177 RESID 50 (Y): HA 4.512 4.512 4.333 0.179 RESID 50 (Y): C 174.818 174.818 176.062 -1.244 RESID 50 (Y): CA 57.486 57.486 59.547 -2.061 RESID 50 (Y): CB 38.796 38.796 37.865 0.931 RESID 50 (Y): H 7.776 7.776 6.991 0.785 RESID 51 (E): N 122.800 122.800 119.161 3.639 RESID 51 (E): HA 4.555 4.555 4.705 -0.150 RESID 51 (E): C 174.508 174.508 174.878 -0.370 RESID 51 (E): CA 53.928 53.928 53.897 0.032 RESID 51 (E): CB 30.225 30.225 30.291 -0.066 RESID 51 (E): H 8.026 8.026 8.295 -0.269 RESID 52 (P): HA 4.302 4.302 4.401 -0.099 RESID 52 (P): C 176.065 176.065 177.375 -1.310 RESID 52 (P): CA 63.684 63.684 62.696 0.988 RESID 52 (P): CB 31.563 31.563 32.278 -0.715 RESID 53 (S): N 110.611 110.611 114.892 -4.281 RESID 53 (S): HA 4.302 4.302 4.360 -0.058 RESID 53 (S): C 173.858 173.858 173.877 -0.019 RESID 53 (S): CA 58.508 58.508 58.290 0.218 RESID 53 (S): CB 63.636 63.636 60.880 2.756 RESID 53 (S): H 7.934 7.934 8.561 -0.627 RESID 54 (N): N 121.155 121.155 122.523 -1.368 RESID 54 (N): HA 4.878 4.878 4.764 0.114 RESID 54 (N): C 174.167 174.167 174.936 -0.769 RESID 54 (N): CA 51.471 51.471 52.351 -0.880 RESID 54 (N): CB 39.004 39.004 37.913 1.091 RESID 54 (N): H 7.666 7.666 8.054 -0.388 RESID 55 (P): HA 4.029 4.029 4.129 -0.100 RESID 55 (P): C 177.787 177.787 178.517 -0.730 RESID 55 (P): CA 65.586 65.586 66.115 -0.529 RESID 55 (P): CB 32.363 32.363 31.928 0.435 RESID 56 (E): N 117.292 117.292 116.982 0.310 RESID 56 (E): HA 4.070 4.070 4.427 -0.357 RESID 56 (E): C 179.258 179.258 179.368 -0.110 RESID 56 (E): CA 59.472 59.472 59.227 0.245 RESID 56 (E): CB 29.124 29.124 28.699 0.425 RESID 56 (E): H 8.153 8.153 9.042 -0.889 RESID 57 (V): N 120.730 120.730 121.158 -0.428 RESID 57 (V): HA 3.568 3.568 3.976 -0.408 RESID 57 (V): C 178.039 178.039 178.158 -0.119 RESID 57 (V): CA 65.965 65.965 66.653 -0.688 RESID 57 (V): CB 31.985 31.985 31.640 0.345 RESID 57 (V): H 7.556 7.556 7.375 0.181 RESID 58 (I): N 119.892 119.892 119.668 0.224 RESID 58 (I): HA 3.710 3.710 3.728 -0.018 RESID 58 (I): C 178.096 178.096 177.924 0.172 RESID 58 (I): CA 65.212 65.212 64.122 1.090 RESID 58 (I): CB 37.318 37.318 36.459 0.859 RESID 58 (I): H 7.784 7.784 8.099 -0.315 RESID 59 (H): N 117.644 117.644 120.300 -2.656 RESID 59 (H): HA 4.147 4.147 4.464 -0.317 RESID 59 (H): C 177.576 177.576 177.629 -0.053 RESID 59 (H): CA 60.495 60.495 60.153 0.342 RESID 59 (H): CB 30.279 30.279 30.612 -0.333 RESID 59 (H): H 8.350 8.350 8.674 -0.324 RESID 60 (R): N 118.248 118.248 119.644 -1.396 RESID 60 (R): HA 4.046 4.046 3.923 0.123 RESID 60 (R): C 179.642 179.642 178.623 1.019 RESID 60 (R): CA 59.946 59.946 59.243 0.703 RESID 60 (R): CB 30.307 30.307 29.786 0.521 RESID 60 (R): H 7.776 7.776 8.528 -0.752 RESID 61 (Q): N 119.475 119.475 118.532 0.943 RESID 61 (Q): HA 4.066 4.066 4.118 -0.052 RESID 61 (Q): C 178.650 178.650 179.089 -0.439 RESID 61 (Q): CA 59.025 59.025 58.735 0.290 RESID 61 (Q): CB 28.152 28.152 28.623 -0.471 RESID 61 (Q): H 8.460 8.460 7.729 0.731 RESID 62 (L): N 117.882 117.882 119.948 -2.066 RESID 62 (L): HA 4.128 4.128 4.223 -0.095 RESID 62 (L): C 179.260 179.260 178.907 0.353 RESID 62 (L): CA 57.995 57.995 56.947 1.048 RESID 62 (L): CB 41.631 41.631 41.517 0.113 RESID 62 (L): H 8.742 8.742 8.477 0.265 RESID 63 (N): N 117.409 117.409 118.418 -1.009 RESID 63 (N): HA 4.230 4.230 4.346 -0.116 RESID 63 (N): C 178.050 178.050 177.801 0.249 RESID 63 (N): CA 56.665 56.665 56.499 0.166 RESID 63 (N): CB 38.678 38.678 38.681 -0.003 RESID 63 (N): H 8.279 8.279 8.652 -0.373 RESID 64 (R): N 119.753 119.753 119.133 0.620 RESID 64 (R): HA 4.042 4.042 4.105 -0.063 RESID 64 (R): C 178.914 178.914 178.815 0.099 RESID 64 (R): CA 58.860 58.860 58.750 0.110 RESID 64 (R): CB 29.769 29.769 29.798 -0.029 RESID 64 (R): H 7.784 7.784 7.964 -0.180 RESID 65 (L): N 120.009 120.009 119.487 0.522 RESID 65 (L): HA 3.939 3.939 4.126 -0.187 RESID 65 (L): C 178.481 178.481 178.878 -0.397 RESID 65 (L): CA 58.307 58.307 57.225 1.082 RESID 65 (L): CB 42.457 42.457 41.664 0.792 RESID 65 (L): H 7.779 7.779 7.752 0.027 RESID 66 (F): N 118.503 118.503 120.720 -2.217 RESID 66 (F): HA 3.975 3.975 4.548 -0.573 RESID 66 (F): C 178.269 178.269 176.739 1.530 RESID 66 (F): CA 60.837 60.837 61.092 -0.255 RESID 66 (F): CB 38.751 38.751 39.004 -0.253 RESID 66 (F): H 8.287 8.287 8.252 0.035 RESID 67 (A): N 119.206 119.206 120.834 -1.628 RESID 67 (A): HA 3.899 3.899 4.201 -0.302 RESID 67 (A): C 178.876 178.876 178.842 0.034 RESID 67 (A): CA 53.658 53.658 54.151 -0.493 RESID 67 (A): CB 18.041 18.041 18.578 -0.536 RESID 67 (A): H 7.902 7.902 7.727 0.175 RESID 68 (Q): N 115.534 115.534 117.867 -2.333 RESID 68 (Q): HA 4.115 4.115 4.248 -0.133 RESID 68 (Q): C 177.274 177.274 177.007 0.267 RESID 68 (Q): CA 56.396 56.396 56.855 -0.459 RESID 68 (Q): CB 28.841 28.841 29.583 -0.742 RESID 68 (Q): H 7.572 7.572 7.538 0.034 RESID 69 (G): N 106.861 106.861 105.751 1.110 RESID 69 (G): C 173.690 173.690 173.289 0.401 RESID 69 (G): CA 43.887 43.887 45.344 -1.457 RESID 69 (G): H 7.486 7.486 8.050 -0.564 RESID 70 (M): N 119.355 119.355 120.747 -1.392 RESID 70 (M): HA 4.117 4.117 3.014 1.103 RESID 70 (M): C 177.743 177.743 176.431 1.312 RESID 70 (M): CA 57.396 57.396 57.754 -0.358 RESID 70 (M): CB 30.638 30.638 31.398 -0.760 RESID 70 (M): H 8.245 8.245 7.895 0.350 RESID 71 (A): N 120.691 120.691 121.903 -1.212 RESID 71 (A): HA 4.063 4.063 4.090 -0.027 RESID 71 (A): C 181.027 181.027 179.551 1.476 RESID 71 (A): CA 55.642 55.642 55.077 0.565 RESID 71 (A): CB 17.565 17.565 17.826 -0.261 RESID 71 (A): H 8.624 8.624 7.922 0.702 RESID 72 (T): N 116.354 116.354 115.428 0.926 RESID 72 (T): HA 3.825 3.825 4.007 -0.182 RESID 72 (T): C 174.861 174.861 176.018 -1.157 RESID 72 (T): CA 66.992 66.992 67.380 -0.388 RESID 72 (T): CB 68.355 68.355 68.573 -0.218 RESID 72 (T): H 7.525 7.525 7.712 -0.187 RESID 73 (W): N 122.292 122.292 122.412 -0.120 RESID 73 (W): HA 4.331 4.331 4.305 0.026 RESID 73 (W): C 176.757 176.757 177.482 -0.725 RESID 73 (W): CA 60.559 60.559 60.870 -0.311 RESID 73 (W): CB 30.356 30.356 29.901 0.456 RESID 73 (W): H 8.090 8.090 8.228 -0.138 RESID 74 (K): N 115.768 115.768 118.707 -2.939 RESID 74 (K): HA 3.739 3.739 3.906 -0.168 RESID 74 (K): C 178.957 178.957 179.285 -0.328 RESID 74 (K): CA 60.433 60.433 60.459 -0.026 RESID 74 (K): CB 32.322 32.322 32.170 0.152 RESID 74 (K): H 9.001 9.001 8.276 0.725 RESID 75 (S): N 115.378 115.378 115.668 -0.290 RESID 75 (S): HA 4.211 4.211 4.264 -0.053 RESID 75 (S): C 175.465 175.465 176.352 -0.887 RESID 75 (S): CA 61.999 61.999 62.267 -0.268 RESID 75 (S): CB 63.160 63.160 63.203 -0.043 RESID 75 (S): H 7.604 7.604 8.105 -0.501 RESID 76 (F): N 121.707 121.707 123.477 -1.770 RESID 76 (F): HA 4.016 4.016 4.295 -0.279 RESID 76 (F): C 175.983 175.983 176.842 -0.859 RESID 76 (F): CA 61.482 61.482 61.466 0.016 RESID 76 (F): CB 38.279 38.279 38.975 -0.696 RESID 76 (F): H 8.200 8.200 8.266 -0.066 RESID 77 (I): N 117.448 117.448 118.359 -0.911 RESID 77 (I): HA 3.331 3.331 3.403 -0.072 RESID 77 (I): C 177.919 177.919 178.054 -0.135 RESID 77 (I): CA 60.494 60.494 63.362 -2.868 RESID 77 (I): CB 34.722 34.722 36.254 -1.532 RESID 77 (I): H 8.193 8.193 8.599 -0.406 RESID 78 (N): N 119.831 119.831 120.334 -0.503 RESID 78 (N): HA 4.218 4.218 4.543 -0.325 RESID 78 (N): C 177.228 177.228 177.480 -0.252 RESID 78 (N): CA 57.791 57.791 56.699 1.092 RESID 78 (N): CB 39.304 39.304 38.660 0.644 RESID 78 (N): H 8.224 8.224 8.239 -0.015 RESID 79 (D): N 119.402 119.402 120.785 -1.383 RESID 79 (D): HA 4.489 4.489 4.561 -0.072 RESID 79 (D): C 177.600 177.600 178.549 -0.949 RESID 79 (D): CA 57.575 57.575 57.262 0.313 RESID 79 (D): CB 39.917 39.917 40.752 -0.835 RESID 79 (D): H 8.028 8.028 8.148 -0.120 RESID 80 (L): N 122.293 122.293 121.964 0.329 RESID 80 (L): HA 3.488 3.488 3.408 0.080 RESID 80 (L): C 178.561 178.561 177.776 0.785 RESID 80 (L): CA 59.332 59.332 58.434 0.898 RESID 80 (L): CB 42.380 42.380 41.133 1.247 RESID 80 (L): H 8.491 8.491 8.291 0.200 RESID 81 (C): N 114.479 114.479 115.464 -0.985 RESID 81 (C): HA 3.931 3.931 4.037 -0.106 RESID 81 (C): C 176.754 176.754 177.540 -0.786 RESID 81 (C): CA 63.543 63.543 63.631 -0.088 RESID 81 (C): CB 26.657 26.657 27.098 -0.441 RESID 81 (C): H 8.169 8.169 7.965 0.204 RESID 82 (F): N 115.964 115.964 121.606 -5.642 RESID 82 (F): HA 4.322 4.322 4.191 0.131 RESID 82 (F): C 178.485 178.485 176.927 1.558 RESID 82 (F): CA 60.876 60.876 61.299 -0.423 RESID 82 (F): CB 39.831 39.831 39.301 0.530 RESID 82 (F): H 7.863 7.863 7.650 0.213 RESID 83 (E): N 116.314 116.314 116.869 -0.555 RESID 83 (E): HA 4.045 4.045 4.135 -0.090 RESID 83 (E): C 177.877 177.877 177.322 0.555 RESID 83 (E): CA 58.745 58.745 57.774 0.971 RESID 83 (E): CB 30.278 30.278 30.446 -0.168 RESID 83 (E): H 9.049 9.049 8.525 0.524 RESID 84 (L): N 116.042 116.042 119.599 -3.557 RESID 84 (L): HA 4.237 4.237 4.064 0.173 RESID 84 (L): C 175.868 175.868 176.747 -0.879 RESID 84 (L): CA 53.657 53.657 54.709 -1.052 RESID 84 (L): CB 40.104 40.104 40.509 -0.405 RESID 84 (L): H 7.713 7.713 7.261 0.452 RESID 85 (D): N 116.940 116.940 117.139 -0.199 RESID 85 (D): HA 4.250 4.250 4.244 0.006 RESID 85 (D): C 174.424 174.424 175.490 -1.066 RESID 85 (D): CA 54.685 54.685 56.314 -1.629 RESID 85 (D): CB 38.821 38.821 40.115 -1.294 RESID 85 (D): H 7.164 7.164 7.820 -0.656 RESID 87 (P): HA 4.406 4.406 4.628 -0.222 RESID 87 (P): C 177.572 177.572 176.797 0.775 RESID 87 (P): CA 63.159 63.159 62.730 0.430 RESID 87 (P): CB 32.260 32.260 30.785 1.475 RESID 88 (L): N 122.410 122.410 121.227 1.183 RESID 88 (L): HA 3.931 3.931 4.324 -0.393 RESID 88 (L): C 179.214 179.214 177.387 1.827 RESID 88 (L): CA 57.281 57.281 54.830 2.451 RESID 88 (L): CB 41.080 41.080 41.776 -0.696 RESID 88 (L): H 8.271 8.271 7.986 0.285 RESID 91 (E): N 121.224 121.224 122.525 -1.301 RESID 91 (E): HA 3.537 3.537 4.212 -0.675 RESID 91 (E): C 176.926 176.926 177.533 -0.607 RESID 91 (E): CA 61.079 61.079 59.148 1.931 RESID 91 (E): CB 29.485 29.485 29.474 0.011 RESID 91 (E): H 7.775 7.775 8.355 -0.580 RESID 92 (I): N 115.836 115.836 120.393 -4.557 RESID 92 (I): HA 3.910 3.910 4.064 -0.154 RESID 92 (I): C 177.704 177.704 175.916 1.788 RESID 92 (I): CA 66.030 66.030 64.148 1.882 RESID 92 (I): CB 34.451 34.451 34.818 -0.367 RESID 92 (I): H 8.259 8.259 8.504 -0.245 RESID 93 (P): HA 4.117 4.117 4.263 -0.146 RESID 93 (P): C 178.653 178.653 178.798 -0.145 RESID 93 (P): CA 66.003 66.003 66.187 -0.184 RESID 93 (P): CB 31.136 31.136 31.349 -0.213 RESID 94 (L): N 114.952 114.952 116.279 -1.327 RESID 94 (L): HA 4.126 4.126 4.327 -0.201 RESID 94 (L): C 180.119 180.119 179.408 0.711 RESID 94 (L): CA 57.785 57.785 57.831 -0.046 RESID 94 (L): CB 42.760 42.760 41.459 1.301 RESID 94 (L): H 7.657 7.657 7.825 -0.168 RESID 95 (V): N 119.986 119.986 119.905 0.081 RESID 95 (V): HA 4.008 4.008 4.308 -0.300 RESID 95 (V): C 177.559 177.559 178.029 -0.470 RESID 95 (V): CA 66.666 66.666 66.538 0.128 RESID 95 (V): CB 31.714 31.714 31.861 -0.147 RESID 95 (V): H 8.873 8.873 8.623 0.250 RESID 96 (S): N 111.863 111.863 115.275 -3.412 RESID 96 (S): HA 4.598 4.598 4.314 0.284 RESID 96 (S): C 175.113 175.113 175.320 -0.207 RESID 96 (S): CA 59.163 59.163 61.096 -1.933 RESID 96 (S): CB 63.552 63.552 63.177 0.375 RESID 96 (S): H 7.823 7.823 8.403 -0.580 RESID 97 (I): N 120.300 120.300 120.558 -0.258 RESID 97 (I): HA 3.819 3.819 4.163 -0.344 RESID 97 (I): C 174.601 174.601 175.923 -1.322 RESID 97 (I): CA 63.804 63.804 62.421 1.383 RESID 97 (I): CB 39.059 39.059 38.745 0.314 RESID 97 (I): H 7.014 7.014 7.295 -0.281 RESID 98 (W): N 120.222 120.222 122.886 -2.664 RESID 98 (W): HA 4.062 4.062 3.842 0.220 RESID 98 (W): C 176.502 176.502 175.091 1.411 RESID 98 (W): CA 57.790 57.790 59.039 -1.249 RESID 98 (W): CB 28.963 28.963 28.488 0.475 RESID 98 (W): H 7.651 7.651 7.602 0.049 RESID 99 (G): N 109.003 109.003 114.990 -5.987 RESID 99 (G): C 170.846 170.846 171.936 -1.090 RESID 99 (G): CA 44.637 44.637 44.071 0.566 RESID 99 (G): H 7.240 7.240 7.324 -0.084 RESID 100 (P): HA 4.299 4.299 4.444 -0.145 RESID 100 (P): C 176.200 176.200 175.698 0.502 RESID 100 (P): CA 63.004 63.004 62.267 0.737 RESID 100 (P): CB 31.808 31.808 30.588 1.220 N HA C CA CB H RESID 3 (L): -0.842 -0.310 -0.491 1.167 -1.662 0.504 RESID 4 (G): -0.558 ----- -0.763 -0.846 ----- -0.541 RESID 5 (S): -4.788 -0.277 0.456 0.078 -0.619 -0.068 RESID 6 (M): -2.104 -0.227 0.117 0.349 -1.146 -0.297 RESID 7 (D): 0.160 -0.260 -0.466 -0.327 1.052 -0.166 RESID 8 (A): 2.477 -0.220 -0.159 0.123 0.080 0.099 RESID 9 (E): -0.514 0.140 -1.166 -1.511 1.462 0.330 RESID 10 (S): 0.853 -0.002 0.025 -1.415 0.327 -0.186 RESID 11 (I): 2.874 -0.080 -0.605 0.371 0.296 0.275 RESID 12 (R): 3.282 -0.150 0.325 -0.869 -0.587 0.161 RESID 13 (L): 4.294 -0.220 2.751 -0.465 -0.460 -0.297 RESID 16 (E): -1.467 0.109 0.993 -0.075 -0.164 -0.554 RESID 17 (N): 0.477 0.051 -0.173 -0.510 0.055 -0.370 RESID 18 (L): 3.831 -0.223 -0.023 0.102 0.795 0.048 RESID 19 (W): -2.680 -0.151 0.130 0.215 -0.267 0.165 RESID 20 (A): -3.138 0.110 1.373 -0.169 0.195 -0.148 RESID 21 (W): -1.034 -0.371 -0.263 2.287 -1.231 0.330 RESID 22 (L): 1.322 -0.108 -0.587 -0.174 0.805 0.334 RESID 23 (V): -0.347 0.095 0.266 0.367 -0.043 0.153 RESID 24 (R): 2.559 -0.122 0.608 0.852 -0.120 -0.070 RESID 25 (L): 1.018 -0.268 1.127 0.858 -0.095 0.075 RESID 26 (L): -0.368 -0.061 0.149 0.108 0.301 -0.082 RESID 27 (S): 0.854 -0.238 -0.304 1.080 -0.083 0.164 RESID 28 (K): -0.194 -0.070 0.014 -0.077 -0.420 -0.514 RESID 29 (N): 0.554 0.034 -1.609 0.735 1.741 -0.325 RESID 30 (P): ----- 0.058 1.316 0.894 -0.631 ----- RESID 31 (E): 1.418 -0.019 0.623 0.295 -0.897 -0.137 RESID 32 (W): 0.304 -0.358 0.192 0.949 -0.650 0.546 RESID 33 (L): -3.467 0.044 -0.837 0.140 0.115 -0.228 RESID 34 (S): -1.496 -0.106 -0.147 0.455 0.145 0.229 RESID 35 (A): -3.439 0.018 1.037 -0.077 -0.287 -0.060 RESID 36 (K): 0.671 -0.156 0.531 -1.063 -1.312 0.558 RESID 37 (L): -0.406 -0.164 -0.359 0.240 -0.170 0.353 RESID 38 (R): -2.729 -0.041 -0.282 -0.738 -0.095 -0.361 RESID 39 (S): -2.166 0.037 -0.099 -0.310 0.642 0.069 RESID 40 (F): -0.964 0.160 -0.060 -0.520 1.961 0.132 RESID 41 (L): 0.168 0.092 -1.428 0.797 1.527 0.033 RESID 42 (P): ----- -0.141 0.106 -1.146 -0.407 ----- RESID 43 (T): -3.252 -0.277 0.351 1.804 1.288 -0.489 RESID 44 (M): -0.735 0.017 0.024 -0.596 0.788 0.376 RESID 45 (D): -2.589 -0.351 0.393 0.462 0.678 -0.517 RESID 46 (L): 5.731 -0.232 -0.589 0.015 0.209 0.200 RESID 47 (D): 1.884 0.139 0.260 -1.482 0.496 -0.228 RESID 48 (C): -1.989 -0.094 0.119 -0.359 2.133 0.737 RESID 49 (S): -5.107 0.098 -0.336 2.174 1.500 0.174 RESID 50 (Y): -1.177 0.179 -1.244 -2.061 0.931 0.785 RESID 51 (E): 3.639 -0.150 -0.370 0.032 -0.066 -0.269 RESID 52 (P): ----- -0.099 -1.310 0.988 -0.715 ----- RESID 53 (S): -4.281 -0.058 -0.019 0.218 2.756 -0.627 RESID 54 (N): -1.368 0.114 -0.769 -0.880 1.091 -0.388 RESID 55 (P): ----- -0.100 -0.730 -0.529 0.435 ----- RESID 56 (E): 0.310 -0.357 -0.110 0.245 0.425 -0.889 RESID 57 (V): -0.428 -0.408 -0.119 -0.688 0.345 0.181 RESID 58 (I): 0.224 -0.018 0.172 1.090 0.859 -0.315 RESID 59 (H): -2.656 -0.317 -0.053 0.342 -0.333 -0.324 RESID 60 (R): -1.396 0.123 1.019 0.703 0.521 -0.752 RESID 61 (Q): 0.943 -0.052 -0.439 0.290 -0.471 0.731 RESID 62 (L): -2.066 -0.095 0.353 1.048 0.113 0.265 RESID 63 (N): -1.009 -0.116 0.249 0.166 -0.003 -0.373 RESID 64 (R): 0.620 -0.063 0.099 0.110 -0.029 -0.180 RESID 65 (L): 0.522 -0.187 -0.397 1.082 0.792 0.027 RESID 66 (F): -2.217 -0.573 1.530 -0.255 -0.253 0.035 RESID 67 (A): -1.628 -0.302 0.034 -0.493 -0.536 0.175 RESID 68 (Q): -2.333 -0.133 0.267 -0.459 -0.742 0.034 RESID 69 (G): 1.110 ----- 0.401 -1.457 ----- -0.564 RESID 70 (M): -1.392 1.103 1.312 -0.358 -0.760 0.350 RESID 71 (A): -1.212 -0.027 1.476 0.565 -0.261 0.702 RESID 72 (T): 0.926 -0.182 -1.157 -0.388 -0.218 -0.187 RESID 73 (W): -0.120 0.026 -0.725 -0.311 0.456 -0.138 RESID 74 (K): -2.939 -0.168 -0.328 -0.026 0.152 0.725 RESID 75 (S): -0.290 -0.053 -0.887 -0.268 -0.043 -0.501 RESID 76 (F): -1.770 -0.279 -0.859 0.016 -0.696 -0.066 RESID 77 (I): -0.911 -0.072 -0.135 -2.868 -1.532 -0.406 RESID 78 (N): -0.503 -0.325 -0.252 1.092 0.644 -0.015 RESID 79 (D): -1.383 -0.072 -0.949 0.313 -0.835 -0.120 RESID 80 (L): 0.329 0.080 0.785 0.898 1.247 0.200 RESID 81 (C): -0.985 -0.106 -0.786 -0.088 -0.441 0.204 RESID 82 (F): -5.642 0.131 1.558 -0.423 0.530 0.213 RESID 83 (E): -0.555 -0.090 0.555 0.971 -0.168 0.524 RESID 84 (L): -3.557 0.173 -0.879 -1.052 -0.405 0.452 RESID 85 (D): -0.199 0.006 -1.066 -1.629 -1.294 -0.656 RESID 87 (P): ----- -0.222 0.775 0.430 1.475 ----- RESID 88 (L): 1.183 -0.393 1.827 2.451 -0.696 0.285 RESID 91 (E): -1.301 -0.675 -0.607 1.931 0.011 -0.580 RESID 92 (I): -4.557 -0.154 1.788 1.882 -0.367 -0.245 RESID 93 (P): ----- -0.146 -0.145 -0.184 -0.213 ----- RESID 94 (L): -1.327 -0.201 0.711 -0.046 1.301 -0.168 RESID 95 (V): 0.081 -0.300 -0.470 0.128 -0.147 0.250 RESID 96 (S): -3.412 0.284 -0.207 -1.933 0.375 -0.580 RESID 97 (I): -0.258 -0.344 -1.322 1.383 0.314 -0.281 RESID 98 (W): -2.664 0.220 1.411 -1.249 0.475 0.049 RESID 99 (G): -5.987 ----- -1.090 0.566 ----- -0.084 RESID 100 (P): ----- -0.145 0.502 0.737 1.220 ----- DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 86 Average Difference: 0.736 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 97 Average Difference: 0.078 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 94 Average Difference: -0.033 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 94 Average Difference: -0.061 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 91 Average Difference: -0.137 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 86 Average Difference: 0.025 +/- 0.377 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.482 -0.072 RESID 2 (P): C 176.929 176.929 175.834 1.095 RESID 2 (P): CA 63.141 63.141 62.820 0.321 RESID 2 (P): CB 32.234 32.234 32.216 0.018 RESID 3 (L): N 121.746 121.746 123.951 -2.205 RESID 3 (L): HA 4.277 4.277 4.324 -0.047 RESID 3 (L): C 177.789 177.789 177.970 -0.181 RESID 3 (L): CA 55.367 55.367 54.440 0.927 RESID 3 (L): CB 42.157 42.157 39.636 2.521 RESID 3 (L): H 8.420 8.420 8.481 -0.061 RESID 4 (G): N 109.400 109.400 115.721 -6.321 RESID 4 (G): C 174.208 174.208 175.000 -0.792 RESID 4 (G): CA 45.255 45.255 45.804 -0.549 RESID 4 (G): H 8.326 8.326 8.385 -0.059 RESID 5 (S): N 115.339 115.339 121.970 -6.631 RESID 5 (S): HA 4.363 4.363 4.592 -0.229 RESID 5 (S): C 174.549 174.549 174.116 0.433 RESID 5 (S): CA 58.443 58.443 59.272 -0.829 RESID 5 (S): CB 63.773 63.773 62.507 1.266 RESID 5 (S): H 8.098 8.098 8.123 -0.025 RESID 6 (M): N 121.404 121.404 118.431 2.973 RESID 6 (M): HA 4.427 4.427 4.746 -0.319 RESID 6 (M): C 175.724 175.724 176.019 -0.295 RESID 6 (M): CA 55.612 55.612 55.963 -0.351 RESID 6 (M): CB 32.874 32.874 34.441 -1.567 RESID 6 (M): H 8.326 8.326 7.872 0.454 RESID 7 (D): N 120.769 120.769 122.972 -2.203 RESID 7 (D): HA 4.517 4.517 4.638 -0.121 RESID 7 (D): C 176.111 176.111 175.858 0.253 RESID 7 (D): CA 54.136 54.136 54.872 -0.736 RESID 7 (D): CB 41.285 41.285 38.701 2.584 RESID 7 (D): H 8.114 8.114 8.161 -0.047 RESID 8 (A): N 123.543 123.543 124.822 -1.279 RESID 8 (A): HA 4.059 4.059 4.170 -0.111 RESID 8 (A): C 178.788 178.788 179.139 -0.351 RESID 8 (A): CA 53.931 53.931 54.673 -0.742 RESID 8 (A): CB 18.927 18.927 19.491 -0.564 RESID 8 (A): H 8.248 8.248 8.069 0.179 RESID 9 (E): N 118.034 118.034 118.465 -0.431 RESID 9 (E): HA 4.126 4.126 3.959 0.167 RESID 9 (E): C 177.485 177.485 178.197 -0.712 RESID 9 (E): CA 57.840 57.840 59.197 -1.357 RESID 9 (E): CB 29.602 29.602 28.203 1.399 RESID 9 (E): H 8.255 8.255 8.789 -0.534 RESID 10 (S): N 115.260 115.260 113.597 1.663 RESID 10 (S): HA 4.232 4.232 4.269 -0.037 RESID 10 (S): C 175.552 175.552 175.590 -0.038 RESID 10 (S): CA 60.015 60.015 60.901 -0.886 RESID 10 (S): CB 63.225 63.225 62.709 0.515 RESID 10 (S): H 7.992 7.992 8.365 -0.373 RESID 11 (I): N 121.199 121.199 118.613 2.586 RESID 11 (I): HA 3.890 3.890 4.046 -0.156 RESID 11 (I): C 176.411 176.411 176.852 -0.441 RESID 11 (I): CA 62.750 62.750 62.209 0.541 RESID 11 (I): CB 38.273 38.273 38.094 0.178 RESID 11 (I): H 7.729 7.729 7.846 -0.117 RESID 12 (R): N 121.248 121.248 118.480 2.768 RESID 12 (R): HA 4.113 4.113 4.700 -0.587 RESID 12 (R): C 176.970 176.970 175.863 1.107 RESID 12 (R): CA 57.077 57.077 56.424 0.653 RESID 12 (R): CB 30.496 30.496 32.176 -1.680 RESID 12 (R): H 7.853 7.853 7.647 0.206 RESID 13 (L): N 120.701 120.701 116.077 4.624 RESID 13 (L): HA 4.218 4.218 4.370 -0.152 RESID 13 (L): C 177.620 177.620 173.820 3.800 RESID 13 (L): CA 55.297 55.297 54.520 0.777 RESID 13 (L): CB 42.174 42.174 44.381 -2.207 RESID 13 (L): H 8.020 8.020 8.219 -0.199 RESID 16 (E): N 120.417 120.417 121.157 -0.740 RESID 16 (E): HA 4.125 4.125 3.971 0.154 RESID 16 (E): C 178.929 178.929 178.067 0.862 RESID 16 (E): CA 59.605 59.605 59.827 -0.222 RESID 16 (E): CB 29.391 29.391 29.544 -0.152 RESID 16 (E): H 8.465 8.465 8.936 -0.471 RESID 17 (N): N 118.855 118.855 118.875 -0.020 RESID 17 (N): HA 4.619 4.619 4.520 0.099 RESID 17 (N): C 177.835 177.835 177.758 0.077 RESID 17 (N): CA 55.538 55.538 55.758 -0.220 RESID 17 (N): CB 38.211 38.211 38.372 -0.161 RESID 17 (N): H 8.428 8.428 8.216 0.212 RESID 18 (L): N 123.972 123.972 120.263 3.709 RESID 18 (L): HA 4.220 4.220 4.237 -0.017 RESID 18 (L): C 178.248 178.248 178.550 -0.302 RESID 18 (L): CA 57.885 57.885 58.429 -0.544 RESID 18 (L): CB 41.697 41.697 40.795 0.902 RESID 18 (L): H 8.208 8.208 8.096 0.112 RESID 19 (W): N 119.362 119.362 121.384 -2.022 RESID 19 (W): HA 4.166 4.166 4.361 -0.195 RESID 19 (W): C 177.617 177.617 177.698 -0.081 RESID 19 (W): CA 60.896 60.896 60.472 0.424 RESID 19 (W): CB 29.427 29.427 29.845 -0.417 RESID 19 (W): H 8.316 8.316 7.957 0.359 RESID 20 (A): N 118.581 118.581 121.751 -3.170 RESID 20 (A): HA 4.050 4.050 3.936 0.114 RESID 20 (A): C 180.422 180.422 179.056 1.366 RESID 20 (A): CA 55.164 55.164 55.286 -0.122 RESID 20 (A): CB 18.040 18.040 17.906 0.134 RESID 20 (A): H 7.957 7.957 8.320 -0.363 RESID 21 (W): N 119.753 119.753 120.816 -1.063 RESID 21 (W): HA 3.893 3.893 4.264 -0.371 RESID 21 (W): C 177.494 177.494 177.807 -0.313 RESID 21 (W): CA 62.098 62.098 60.118 1.980 RESID 21 (W): CB 28.643 28.643 29.745 -1.102 RESID 21 (W): H 8.043 8.043 8.096 -0.053 RESID 22 (L): N 122.136 122.136 120.988 1.148 RESID 22 (L): HA 3.439 3.439 3.620 -0.181 RESID 22 (L): C 178.075 178.075 178.769 -0.694 RESID 22 (L): CA 57.755 57.755 57.893 -0.138 RESID 22 (L): CB 41.970 41.970 41.218 0.753 RESID 22 (L): H 8.553 8.553 7.948 0.605 RESID 23 (V): N 118.034 118.034 118.860 -0.826 RESID 23 (V): HA 3.313 3.313 3.389 -0.076 RESID 23 (V): C 178.401 178.401 178.251 0.150 RESID 23 (V): CA 67.124 67.124 66.637 0.487 RESID 23 (V): CB 31.300 31.300 30.744 0.556 RESID 23 (V): H 8.341 8.341 8.286 0.055 RESID 24 (R): N 120.377 120.377 119.179 1.198 RESID 24 (R): HA 3.814 3.814 4.080 -0.266 RESID 24 (R): C 179.205 179.205 178.916 0.289 RESID 24 (R): CA 60.104 60.104 58.072 2.032 RESID 24 (R): CB 30.036 30.036 29.812 0.224 RESID 24 (R): H 7.856 7.856 8.019 -0.163 RESID 25 (L): N 121.668 121.668 121.682 -0.014 RESID 25 (L): HA 3.663 3.663 3.891 -0.228 RESID 25 (L): C 179.943 179.943 178.508 1.435 RESID 25 (L): CA 58.048 58.048 57.389 0.659 RESID 25 (L): CB 41.028 41.028 40.685 0.343 RESID 25 (L): H 7.838 7.838 7.972 -0.134 RESID 26 (L): N 118.308 118.308 118.001 0.307 RESID 26 (L): HA 3.911 3.911 4.042 -0.131 RESID 26 (L): C 179.471 179.471 179.210 0.261 RESID 26 (L): CA 57.473 57.473 57.494 -0.021 RESID 26 (L): CB 41.029 41.029 41.083 -0.054 RESID 26 (L): H 8.247 8.247 8.457 -0.210 RESID 27 (S): N 115.768 115.768 114.754 1.014 RESID 27 (S): HA 4.020 4.020 4.228 -0.208 RESID 27 (S): C 174.990 174.990 174.989 0.001 RESID 27 (S): CA 61.755 61.755 60.949 0.806 RESID 27 (S): CB 62.755 62.755 62.521 0.234 RESID 27 (S): H 8.436 8.436 8.194 0.242 RESID 28 (K): N 117.644 117.644 117.462 0.182 RESID 28 (K): HA 4.314 4.314 4.364 -0.050 RESID 28 (K): C 175.979 175.979 176.284 -0.305 RESID 28 (K): CA 56.187 56.187 56.016 0.171 RESID 28 (K): CB 32.791 32.791 33.060 -0.269 RESID 28 (K): H 7.014 7.014 7.411 -0.397 RESID 29 (N): N 118.347 118.347 117.738 0.609 RESID 29 (N): HA 5.282 5.282 5.258 0.024 RESID 29 (N): C 171.835 171.835 173.490 -1.655 RESID 29 (N): CA 52.325 52.325 51.596 0.729 RESID 29 (N): CB 41.626 41.626 39.888 1.738 RESID 29 (N): H 7.611 7.611 7.870 -0.259 RESID 30 (P): HA 4.451 4.451 4.569 -0.118 RESID 30 (P): C 179.560 179.560 178.329 1.231 RESID 30 (P): CA 65.869 65.869 64.905 0.964 RESID 30 (P): CB 31.402 31.402 32.054 -0.652 RESID 31 (E): N 119.636 119.636 118.516 1.120 RESID 31 (E): HA 4.126 4.126 4.209 -0.083 RESID 31 (E): C 179.253 179.253 178.714 0.539 RESID 31 (E): CA 59.672 59.672 59.513 0.159 RESID 31 (E): CB 28.365 28.365 29.372 -1.007 RESID 31 (E): H 8.593 8.593 8.852 -0.259 RESID 32 (W): N 122.293 122.293 121.747 0.546 RESID 32 (W): HA 4.033 4.033 4.408 -0.375 RESID 32 (W): C 178.055 178.055 177.866 0.189 RESID 32 (W): CA 61.856 61.856 60.940 0.916 RESID 32 (W): CB 29.116 29.116 29.665 -0.548 RESID 32 (W): H 7.933 7.933 7.359 0.574 RESID 33 (L): N 117.409 117.409 121.037 -3.628 RESID 33 (L): HA 3.890 3.890 3.669 0.221 RESID 33 (L): C 177.934 177.934 178.706 -0.772 RESID 33 (L): CA 58.178 58.178 57.785 0.393 RESID 33 (L): CB 41.558 41.558 41.346 0.212 RESID 33 (L): H 8.012 8.012 8.325 -0.313 RESID 34 (S): N 113.257 113.257 115.308 -2.051 RESID 34 (S): HA 3.975 3.975 4.058 -0.083 RESID 34 (S): C 176.363 176.363 176.657 -0.294 RESID 34 (S): CA 62.194 62.194 61.878 0.316 RESID 34 (S): CB 62.739 62.739 62.632 0.107 RESID 34 (S): H 8.335 8.335 8.280 0.055 RESID 35 (A): N 121.511 121.511 124.794 -3.283 RESID 35 (A): HA 3.957 3.957 3.954 0.003 RESID 35 (A): C 180.728 180.728 179.702 1.026 RESID 35 (A): CA 54.889 54.889 54.997 -0.108 RESID 35 (A): CB 17.775 17.775 18.138 -0.363 RESID 35 (A): H 7.391 7.391 7.476 -0.085 RESID 36 (K): N 118.386 118.386 117.447 0.939 RESID 36 (K): HA 3.834 3.834 4.006 -0.172 RESID 36 (K): C 179.578 179.578 179.058 0.520 RESID 36 (K): CA 56.597 56.597 57.914 -1.317 RESID 36 (K): CB 30.483 30.483 31.914 -1.431 RESID 36 (K): H 7.823 7.823 7.357 0.466 RESID 37 (L): N 119.480 119.480 119.708 -0.228 RESID 37 (L): HA 3.890 3.890 4.070 -0.180 RESID 37 (L): C 178.529 178.529 178.854 -0.325 RESID 37 (L): CA 58.647 58.647 58.316 0.331 RESID 37 (L): CB 41.148 41.148 41.314 -0.166 RESID 37 (L): H 8.725 8.725 8.568 0.157 RESID 38 (R): N 115.612 115.612 116.568 -0.956 RESID 38 (R): HA 3.997 3.997 4.036 -0.039 RESID 38 (R): C 177.661 177.661 177.652 0.009 RESID 38 (R): CA 58.512 58.512 58.996 -0.484 RESID 38 (R): CB 29.935 29.935 29.959 -0.024 RESID 38 (R): H 7.446 7.446 7.945 -0.499 RESID 39 (S): N 111.883 111.883 113.179 -1.296 RESID 39 (S): HA 4.160 4.160 4.237 -0.078 RESID 39 (S): C 175.401 175.401 175.716 -0.315 RESID 39 (S): CA 60.359 60.359 60.354 0.005 RESID 39 (S): CB 63.228 63.228 63.307 -0.079 RESID 39 (S): H 7.353 7.353 7.418 -0.065 RESID 40 (F): N 117.136 117.136 118.916 -1.780 RESID 40 (F): HA 4.614 4.614 4.441 0.173 RESID 40 (F): C 175.852 175.852 175.993 -0.141 RESID 40 (F): CA 59.710 59.710 60.724 -1.014 RESID 40 (F): CB 41.694 41.694 39.740 1.954 RESID 40 (F): H 7.792 7.792 7.621 0.171 RESID 41 (L): N 119.050 119.050 119.122 -0.072 RESID 41 (L): HA 4.877 4.877 4.596 0.281 RESID 41 (L): C 174.510 174.510 176.353 -1.843 RESID 41 (L): CA 52.092 52.092 52.498 -0.406 RESID 41 (L): CB 42.037 42.037 41.665 0.372 RESID 41 (L): H 8.114 8.114 8.078 0.036 RESID 42 (P): HA 4.302 4.302 4.485 -0.183 RESID 42 (P): C 177.620 177.620 177.221 0.399 RESID 42 (P): CA 63.771 63.771 64.219 -0.448 RESID 42 (P): CB 31.681 31.681 32.267 -0.586 RESID 43 (T): N 109.752 109.752 109.874 -0.122 RESID 43 (T): HA 4.256 4.256 4.481 -0.225 RESID 43 (T): C 174.467 174.467 174.046 0.421 RESID 43 (T): CA 61.657 61.657 59.641 2.016 RESID 43 (T): CB 69.450 69.450 68.928 0.522 RESID 43 (T): H 7.671 7.671 7.654 0.017 RESID 44 (M): N 121.568 121.568 121.374 0.194 RESID 44 (M): HA 4.363 4.363 4.304 0.059 RESID 44 (M): C 175.373 175.373 175.825 -0.452 RESID 44 (M): CA 55.710 55.710 55.508 0.202 RESID 44 (M): CB 32.989 32.989 32.020 0.969 RESID 44 (M): H 8.037 8.037 7.448 0.589 RESID 45 (D): N 121.980 121.980 126.880 -4.900 RESID 45 (D): HA 4.521 4.521 4.717 -0.196 RESID 45 (D): C 176.022 176.022 176.230 -0.208 RESID 45 (D): CA 54.371 54.371 53.248 1.123 RESID 45 (D): CB 41.147 41.147 40.171 0.976 RESID 45 (D): H 8.230 8.230 8.489 -0.259 RESID 46 (L): N 122.192 122.192 119.601 2.591 RESID 46 (L): HA 4.144 4.144 4.533 -0.389 RESID 46 (L): C 177.018 177.018 177.260 -0.242 RESID 46 (L): CA 55.913 55.913 55.057 0.855 RESID 46 (L): CB 42.176 42.176 41.903 0.273 RESID 46 (L): H 8.028 8.028 7.450 0.578 RESID 47 (D): N 120.573 120.573 118.309 2.264 RESID 47 (D): HA 4.525 4.525 4.463 0.062 RESID 47 (D): C 176.370 176.370 175.731 0.639 RESID 47 (D): CA 54.207 54.207 54.588 -0.381 RESID 47 (D): CB 41.154 41.154 40.989 0.165 RESID 47 (D): H 8.238 8.238 8.111 0.127 RESID 48 (C): N 118.464 118.464 120.018 -1.554 RESID 48 (C): HA 4.429 4.429 4.414 0.015 RESID 48 (C): C 174.340 174.340 173.994 0.346 RESID 48 (C): CA 58.513 58.513 59.405 -0.892 RESID 48 (C): CB 27.953 27.953 27.718 0.235 RESID 48 (C): H 8.068 8.068 7.784 0.284 RESID 49 (S): N 116.784 116.784 124.800 -8.016 RESID 49 (S): HA 4.302 4.302 4.372 -0.070 RESID 49 (S): C 173.897 173.897 174.049 -0.152 RESID 49 (S): CA 58.718 58.718 56.537 2.181 RESID 49 (S): CB 63.636 63.636 61.980 1.656 RESID 49 (S): H 8.185 8.185 8.508 -0.323 RESID 50 (Y): N 120.886 120.886 120.616 0.270 RESID 50 (Y): HA 4.512 4.512 4.662 -0.150 RESID 50 (Y): C 174.818 174.818 175.966 -1.148 RESID 50 (Y): CA 57.486 57.486 58.647 -1.161 RESID 50 (Y): CB 38.796 38.796 38.361 0.435 RESID 50 (Y): H 7.776 7.776 7.511 0.265 RESID 51 (E): N 122.800 122.800 119.008 3.792 RESID 51 (E): HA 4.555 4.555 4.754 -0.199 RESID 51 (E): C 174.508 174.508 174.428 0.080 RESID 51 (E): CA 53.928 53.928 53.955 -0.027 RESID 51 (E): CB 30.225 30.225 31.180 -0.955 RESID 51 (E): H 8.026 8.026 7.817 0.209 RESID 52 (P): HA 4.302 4.302 4.525 -0.223 RESID 52 (P): C 176.065 176.065 177.843 -1.778 RESID 52 (P): CA 63.684 63.684 62.479 1.205 RESID 52 (P): CB 31.563 31.563 32.227 -0.664 RESID 53 (S): N 110.611 110.611 115.551 -4.940 RESID 53 (S): HA 4.302 4.302 4.331 -0.029 RESID 53 (S): C 173.858 173.858 173.633 0.225 RESID 53 (S): CA 58.508 58.508 58.079 0.429 RESID 53 (S): CB 63.636 63.636 61.693 1.943 RESID 53 (S): H 7.934 7.934 8.577 -0.643 RESID 54 (N): N 121.155 121.155 123.295 -2.140 RESID 54 (N): HA 4.878 4.878 4.720 0.158 RESID 54 (N): C 174.167 174.167 174.847 -0.680 RESID 54 (N): CA 51.471 51.471 52.870 -1.399 RESID 54 (N): CB 39.004 39.004 37.915 1.089 RESID 54 (N): H 7.666 7.666 7.866 -0.200 RESID 55 (P): HA 4.029 4.029 4.203 -0.174 RESID 55 (P): C 177.787 177.787 178.603 -0.816 RESID 55 (P): CA 65.586 65.586 66.045 -0.459 RESID 55 (P): CB 32.363 32.363 31.979 0.384 RESID 56 (E): N 117.292 117.292 117.022 0.270 RESID 56 (E): HA 4.070 4.070 4.302 -0.232 RESID 56 (E): C 179.258 179.258 179.261 -0.003 RESID 56 (E): CA 59.472 59.472 59.886 -0.414 RESID 56 (E): CB 29.124 29.124 28.825 0.299 RESID 56 (E): H 8.153 8.153 8.963 -0.810 RESID 57 (V): N 120.730 120.730 120.765 -0.035 RESID 57 (V): HA 3.568 3.568 3.864 -0.296 RESID 57 (V): C 178.039 178.039 178.039 0.000 RESID 57 (V): CA 65.965 65.965 66.341 -0.376 RESID 57 (V): CB 31.985 31.985 31.696 0.289 RESID 57 (V): H 7.556 7.556 7.339 0.217 RESID 58 (I): N 119.892 119.892 119.416 0.476 RESID 58 (I): HA 3.710 3.710 3.691 0.019 RESID 58 (I): C 178.096 178.096 177.552 0.544 RESID 58 (I): CA 65.212 65.212 63.891 1.321 RESID 58 (I): CB 37.318 37.318 36.302 1.016 RESID 58 (I): H 7.784 7.784 8.582 -0.798 RESID 59 (H): N 117.644 117.644 119.959 -2.315 RESID 59 (H): HA 4.147 4.147 4.370 -0.223 RESID 59 (H): C 177.576 177.576 177.622 -0.046 RESID 59 (H): CA 60.495 60.495 59.967 0.528 RESID 59 (H): CB 30.279 30.279 30.451 -0.172 RESID 59 (H): H 8.350 8.350 8.268 0.082 RESID 60 (R): N 118.248 118.248 119.408 -1.160 RESID 60 (R): HA 4.046 4.046 3.807 0.239 RESID 60 (R): C 179.642 179.642 178.630 1.012 RESID 60 (R): CA 59.946 59.946 59.736 0.210 RESID 60 (R): CB 30.307 30.307 29.998 0.309 RESID 60 (R): H 7.776 7.776 8.157 -0.381 RESID 61 (Q): N 119.475 119.475 118.443 1.032 RESID 61 (Q): HA 4.066 4.066 4.004 0.062 RESID 61 (Q): C 178.650 178.650 178.603 0.047 RESID 61 (Q): CA 59.025 59.025 58.868 0.157 RESID 61 (Q): CB 28.152 28.152 28.655 -0.503 RESID 61 (Q): H 8.460 8.460 7.569 0.891 RESID 62 (L): N 117.882 117.882 119.188 -1.306 RESID 62 (L): HA 4.128 4.128 4.125 0.003 RESID 62 (L): C 179.260 179.260 179.100 0.160 RESID 62 (L): CA 57.995 57.995 56.866 1.129 RESID 62 (L): CB 41.631 41.631 41.304 0.327 RESID 62 (L): H 8.742 8.742 8.363 0.379 RESID 63 (N): N 117.409 117.409 118.251 -0.842 RESID 63 (N): HA 4.230 4.230 4.319 -0.089 RESID 63 (N): C 178.050 178.050 177.600 0.450 RESID 63 (N): CA 56.665 56.665 56.530 0.135 RESID 63 (N): CB 38.678 38.678 38.524 0.154 RESID 63 (N): H 8.279 8.279 8.383 -0.104 RESID 64 (R): N 119.753 119.753 119.247 0.506 RESID 64 (R): HA 4.042 4.042 4.078 -0.036 RESID 64 (R): C 178.914 178.914 178.753 0.161 RESID 64 (R): CA 58.860 58.860 58.500 0.360 RESID 64 (R): CB 29.769 29.769 29.803 -0.034 RESID 64 (R): H 7.784 7.784 7.805 -0.021 RESID 65 (L): N 120.009 120.009 119.739 0.270 RESID 65 (L): HA 3.939 3.939 4.003 -0.064 RESID 65 (L): C 178.481 178.481 178.687 -0.206 RESID 65 (L): CA 58.307 58.307 57.411 0.896 RESID 65 (L): CB 42.457 42.457 41.588 0.869 RESID 65 (L): H 7.779 7.779 7.579 0.200 RESID 66 (F): N 118.503 118.503 120.803 -2.300 RESID 66 (F): HA 3.975 3.975 4.191 -0.216 RESID 66 (F): C 178.269 178.269 176.358 1.911 RESID 66 (F): CA 60.837 60.837 60.616 0.221 RESID 66 (F): CB 38.751 38.751 39.287 -0.536 RESID 66 (F): H 8.287 8.287 7.857 0.430 RESID 67 (A): N 119.206 119.206 119.151 0.055 RESID 67 (A): HA 3.899 3.899 4.074 -0.175 RESID 67 (A): C 178.876 178.876 179.183 -0.307 RESID 67 (A): CA 53.658 53.658 53.954 -0.296 RESID 67 (A): CB 18.041 18.041 18.650 -0.609 RESID 67 (A): H 7.902 7.902 8.191 -0.289 RESID 68 (Q): N 115.534 115.534 116.968 -1.434 RESID 68 (Q): HA 4.115 4.115 4.300 -0.185 RESID 68 (Q): C 177.274 177.274 176.958 0.316 RESID 68 (Q): CA 56.396 56.396 55.857 0.539 RESID 68 (Q): CB 28.841 28.841 29.941 -1.100 RESID 68 (Q): H 7.572 7.572 7.649 -0.077 RESID 69 (G): N 106.861 106.861 105.758 1.103 RESID 69 (G): C 173.690 173.690 173.518 0.172 RESID 69 (G): CA 43.887 43.887 45.501 -1.614 RESID 69 (G): H 7.486 7.486 8.021 -0.535 RESID 70 (M): N 119.355 119.355 120.086 -0.731 RESID 70 (M): HA 4.117 4.117 4.302 -0.185 RESID 70 (M): C 177.743 177.743 177.203 0.540 RESID 70 (M): CA 57.396 57.396 57.671 -0.275 RESID 70 (M): CB 30.638 30.638 31.936 -1.298 RESID 70 (M): H 8.245 8.245 8.468 -0.223 RESID 71 (A): N 120.691 120.691 123.258 -2.567 RESID 71 (A): HA 4.063 4.063 4.163 -0.100 RESID 71 (A): C 181.027 181.027 179.563 1.464 RESID 71 (A): CA 55.642 55.642 54.659 0.983 RESID 71 (A): CB 17.565 17.565 17.859 -0.294 RESID 71 (A): H 8.624 8.624 8.320 0.304 RESID 72 (T): N 116.354 116.354 114.737 1.617 RESID 72 (T): HA 3.825 3.825 4.134 -0.309 RESID 72 (T): C 174.861 174.861 176.011 -1.150 RESID 72 (T): CA 66.992 66.992 67.280 -0.288 RESID 72 (T): CB 68.355 68.355 68.544 -0.189 RESID 72 (T): H 7.525 7.525 7.992 -0.467 RESID 73 (W): N 122.292 122.292 122.271 0.021 RESID 73 (W): HA 4.331 4.331 4.333 -0.002 RESID 73 (W): C 176.757 176.757 177.164 -0.407 RESID 73 (W): CA 60.559 60.559 60.745 -0.187 RESID 73 (W): CB 30.356 30.356 29.978 0.378 RESID 73 (W): H 8.090 8.090 8.015 0.075 RESID 74 (K): N 115.768 115.768 117.719 -1.951 RESID 74 (K): HA 3.739 3.739 4.103 -0.364 RESID 74 (K): C 178.957 178.957 179.467 -0.510 RESID 74 (K): CA 60.433 60.433 59.976 0.457 RESID 74 (K): CB 32.322 32.322 32.188 0.133 RESID 74 (K): H 9.001 9.001 7.700 1.301 RESID 75 (S): N 115.378 115.378 116.721 -1.343 RESID 75 (S): HA 4.211 4.211 4.321 -0.110 RESID 75 (S): C 175.465 175.465 176.459 -0.994 RESID 75 (S): CA 61.999 61.999 61.259 0.740 RESID 75 (S): CB 63.160 63.160 63.394 -0.234 RESID 75 (S): H 7.604 7.604 8.035 -0.431 RESID 76 (F): N 121.707 121.707 124.110 -2.403 RESID 76 (F): HA 4.016 4.016 4.302 -0.286 RESID 76 (F): C 175.983 175.983 176.783 -0.800 RESID 76 (F): CA 61.482 61.482 61.394 0.088 RESID 76 (F): CB 38.279 38.279 39.000 -0.721 RESID 76 (F): H 8.200 8.200 8.156 0.044 RESID 77 (I): N 117.448 117.448 118.026 -0.578 RESID 77 (I): HA 3.331 3.331 3.450 -0.119 RESID 77 (I): C 177.919 177.919 177.967 -0.048 RESID 77 (I): CA 60.494 60.494 63.623 -3.129 RESID 77 (I): CB 34.722 34.722 36.255 -1.533 RESID 77 (I): H 8.193 8.193 8.725 -0.532 RESID 78 (N): N 119.831 119.831 118.945 0.886 RESID 78 (N): HA 4.218 4.218 4.421 -0.203 RESID 78 (N): C 177.228 177.228 177.556 -0.328 RESID 78 (N): CA 57.791 57.791 56.759 1.032 RESID 78 (N): CB 39.304 39.304 38.611 0.693 RESID 78 (N): H 8.224 8.224 7.798 0.426 RESID 79 (D): N 119.402 119.402 120.957 -1.555 RESID 79 (D): HA 4.489 4.489 4.584 -0.095 RESID 79 (D): C 177.600 177.600 178.562 -0.962 RESID 79 (D): CA 57.575 57.575 57.019 0.556 RESID 79 (D): CB 39.917 39.917 40.900 -0.983 RESID 79 (D): H 8.028 8.028 7.695 0.333 RESID 80 (L): N 122.293 122.293 121.946 0.347 RESID 80 (L): HA 3.488 3.488 3.746 -0.258 RESID 80 (L): C 178.561 178.561 178.649 -0.088 RESID 80 (L): CA 59.332 59.332 58.375 0.957 RESID 80 (L): CB 42.380 42.380 41.194 1.186 RESID 80 (L): H 8.491 8.491 8.487 0.004 RESID 81 (C): N 114.479 114.479 116.678 -2.199 RESID 81 (C): HA 3.931 3.931 4.108 -0.177 RESID 81 (C): C 176.754 176.754 176.662 0.092 RESID 81 (C): CA 63.543 63.543 61.814 1.729 RESID 81 (C): CB 26.657 26.657 26.044 0.613 RESID 81 (C): H 8.169 8.169 8.099 0.070 RESID 82 (F): N 115.964 115.964 120.913 -4.949 RESID 82 (F): HA 4.322 4.322 4.238 0.084 RESID 82 (F): C 178.485 178.485 176.991 1.494 RESID 82 (F): CA 60.876 60.876 61.233 -0.357 RESID 82 (F): CB 39.831 39.831 39.430 0.401 RESID 82 (F): H 7.863 7.863 7.518 0.345 RESID 83 (E): N 116.314 116.314 118.168 -1.854 RESID 83 (E): HA 4.045 4.045 4.023 0.022 RESID 83 (E): C 177.877 177.877 178.090 -0.213 RESID 83 (E): CA 58.745 58.745 58.609 0.136 RESID 83 (E): CB 30.278 30.278 30.205 0.073 RESID 83 (E): H 9.049 9.049 8.726 0.323 RESID 84 (L): N 116.042 116.042 118.626 -2.584 RESID 84 (L): HA 4.237 4.237 4.059 0.178 RESID 84 (L): C 175.868 175.868 177.023 -1.155 RESID 84 (L): CA 53.657 53.657 54.952 -1.295 RESID 84 (L): CB 40.104 40.104 41.989 -1.885 RESID 84 (L): H 7.713 7.713 7.196 0.517 RESID 85 (D): N 116.940 116.940 118.770 -1.830 RESID 85 (D): HA 4.250 4.250 4.319 -0.069 RESID 85 (D): C 174.424 174.424 174.979 -0.555 RESID 85 (D): CA 54.685 54.685 55.066 -0.381 RESID 85 (D): CB 38.821 38.821 39.628 -0.807 RESID 85 (D): H 7.164 7.164 7.601 -0.437 RESID 87 (P): HA 4.406 4.406 4.529 -0.123 RESID 87 (P): C 177.572 177.572 176.792 0.780 RESID 87 (P): CA 63.159 63.159 63.588 -0.429 RESID 87 (P): CB 32.260 32.260 31.476 0.784 RESID 88 (L): N 122.410 122.410 124.699 -2.289 RESID 88 (L): HA 3.931 3.931 4.207 -0.276 RESID 88 (L): C 179.214 179.214 177.466 1.748 RESID 88 (L): CA 57.281 57.281 55.682 1.599 RESID 88 (L): CB 41.080 41.080 42.232 -1.152 RESID 88 (L): H 8.271 8.271 8.334 -0.063 RESID 91 (E): N 121.224 121.224 120.839 0.385 RESID 91 (E): HA 3.537 3.537 4.175 -0.638 RESID 91 (E): C 176.926 176.926 177.161 -0.235 RESID 91 (E): CA 61.079 61.079 59.292 1.787 RESID 91 (E): CB 29.485 29.485 28.337 1.148 RESID 91 (E): H 7.775 7.775 8.790 -1.015 RESID 92 (I): N 115.836 115.836 121.593 -5.757 RESID 92 (I): HA 3.910 3.910 4.085 -0.175 RESID 92 (I): C 177.704 177.704 175.538 2.166 RESID 92 (I): CA 66.030 66.030 64.092 1.938 RESID 92 (I): CB 34.451 34.451 35.069 -0.618 RESID 92 (I): H 8.259 8.259 8.123 0.136 RESID 93 (P): HA 4.117 4.117 4.666 -0.549 RESID 93 (P): C 178.653 178.653 178.317 0.336 RESID 93 (P): CA 66.003 66.003 65.418 0.585 RESID 93 (P): CB 31.136 31.136 31.251 -0.115 RESID 94 (L): N 114.952 114.952 116.092 -1.140 RESID 94 (L): HA 4.126 4.126 4.421 -0.295 RESID 94 (L): C 180.119 180.119 178.325 1.794 RESID 94 (L): CA 57.785 57.785 56.686 1.099 RESID 94 (L): CB 42.760 42.760 41.815 0.945 RESID 94 (L): H 7.657 7.657 7.545 0.112 RESID 95 (V): N 119.986 119.986 119.967 0.019 RESID 95 (V): HA 4.008 4.008 4.474 -0.466 RESID 95 (V): C 177.559 177.559 177.823 -0.264 RESID 95 (V): CA 66.666 66.666 65.606 1.060 RESID 95 (V): CB 31.714 31.714 32.403 -0.689 RESID 95 (V): H 8.873 8.873 7.776 1.097 RESID 96 (S): N 111.863 111.863 114.330 -2.467 RESID 96 (S): HA 4.598 4.598 4.428 0.170 RESID 96 (S): C 175.113 175.113 175.639 -0.526 RESID 96 (S): CA 59.163 59.163 59.759 -0.596 RESID 96 (S): CB 63.552 63.552 63.145 0.407 RESID 96 (S): H 7.823 7.823 8.345 -0.522 RESID 97 (I): N 120.300 120.300 120.294 0.006 RESID 97 (I): HA 3.819 3.819 3.613 0.206 RESID 97 (I): C 174.601 174.601 175.955 -1.354 RESID 97 (I): CA 63.804 63.804 63.113 0.691 RESID 97 (I): CB 39.059 39.059 37.981 1.078 RESID 97 (I): H 7.014 7.014 7.516 -0.502 RESID 98 (W): N 120.222 120.222 117.965 2.257 RESID 98 (W): HA 4.062 4.062 4.684 -0.622 RESID 98 (W): C 176.502 176.502 176.051 0.451 RESID 98 (W): CA 57.790 57.790 56.032 1.758 RESID 98 (W): CB 28.963 28.963 30.276 -1.313 RESID 98 (W): H 7.651 7.651 7.235 0.416 RESID 99 (G): N 109.003 109.003 110.036 -1.033 RESID 99 (G): C 170.846 170.846 172.286 -1.440 RESID 99 (G): CA 44.637 44.637 44.340 0.297 RESID 99 (G): H 7.240 7.240 7.591 -0.351 RESID 100 (P): HA 4.299 4.299 4.643 -0.344 RESID 100 (P): C 176.200 176.200 176.145 0.055 RESID 100 (P): CA 63.004 63.004 63.006 -0.002 RESID 100 (P): CB 31.808 31.808 32.311 -0.503 N HA C CA CB H RESID 3 (L): -2.205 -0.047 -0.181 0.927 2.521 -0.061 RESID 4 (G): -6.321 ----- -0.792 -0.549 ----- -0.059 RESID 5 (S): -6.631 -0.229 0.433 -0.829 1.266 -0.025 RESID 6 (M): 2.973 -0.319 -0.295 -0.351 -1.567 0.454 RESID 7 (D): -2.203 -0.121 0.253 -0.736 2.584 -0.047 RESID 8 (A): -1.279 -0.111 -0.351 -0.742 -0.564 0.179 RESID 9 (E): -0.431 0.167 -0.712 -1.357 1.399 -0.534 RESID 10 (S): 1.663 -0.037 -0.038 -0.886 0.515 -0.373 RESID 11 (I): 2.586 -0.156 -0.441 0.541 0.178 -0.117 RESID 12 (R): 2.768 -0.587 1.107 0.653 -1.680 0.206 RESID 13 (L): 4.624 -0.152 3.800 0.777 -2.207 -0.199 RESID 16 (E): -0.740 0.154 0.862 -0.222 -0.152 -0.471 RESID 17 (N): -0.020 0.099 0.077 -0.220 -0.161 0.212 RESID 18 (L): 3.709 -0.017 -0.302 -0.544 0.902 0.112 RESID 19 (W): -2.022 -0.195 -0.081 0.424 -0.417 0.359 RESID 20 (A): -3.170 0.114 1.366 -0.122 0.134 -0.363 RESID 21 (W): -1.063 -0.371 -0.313 1.980 -1.102 -0.053 RESID 22 (L): 1.148 -0.181 -0.694 -0.138 0.753 0.605 RESID 23 (V): -0.826 -0.076 0.150 0.487 0.556 0.055 RESID 24 (R): 1.198 -0.266 0.289 2.032 0.224 -0.163 RESID 25 (L): -0.014 -0.228 1.435 0.659 0.343 -0.134 RESID 26 (L): 0.307 -0.131 0.261 -0.021 -0.054 -0.210 RESID 27 (S): 1.014 -0.208 0.001 0.806 0.234 0.242 RESID 28 (K): 0.182 -0.050 -0.305 0.171 -0.269 -0.397 RESID 29 (N): 0.609 0.024 -1.655 0.729 1.738 -0.259 RESID 30 (P): ----- -0.118 1.231 0.964 -0.652 ----- RESID 31 (E): 1.120 -0.083 0.539 0.159 -1.007 -0.259 RESID 32 (W): 0.546 -0.375 0.189 0.916 -0.548 0.574 RESID 33 (L): -3.628 0.221 -0.772 0.393 0.212 -0.313 RESID 34 (S): -2.051 -0.083 -0.294 0.316 0.107 0.055 RESID 35 (A): -3.283 0.003 1.026 -0.108 -0.363 -0.085 RESID 36 (K): 0.939 -0.172 0.520 -1.317 -1.431 0.466 RESID 37 (L): -0.228 -0.180 -0.325 0.331 -0.166 0.157 RESID 38 (R): -0.956 -0.039 0.009 -0.484 -0.024 -0.499 RESID 39 (S): -1.296 -0.078 -0.315 0.005 -0.079 -0.065 RESID 40 (F): -1.780 0.173 -0.141 -1.014 1.954 0.171 RESID 41 (L): -0.072 0.281 -1.843 -0.406 0.372 0.036 RESID 42 (P): ----- -0.183 0.399 -0.448 -0.586 ----- RESID 43 (T): -0.122 -0.225 0.421 2.016 0.522 0.017 RESID 44 (M): 0.194 0.059 -0.452 0.202 0.969 0.589 RESID 45 (D): -4.900 -0.196 -0.208 1.123 0.976 -0.259 RESID 46 (L): 2.591 -0.389 -0.242 0.855 0.273 0.578 RESID 47 (D): 2.264 0.062 0.639 -0.381 0.165 0.127 RESID 48 (C): -1.554 0.015 0.346 -0.892 0.235 0.284 RESID 49 (S): -8.016 -0.070 -0.152 2.181 1.656 -0.323 RESID 50 (Y): 0.270 -0.150 -1.148 -1.161 0.435 0.265 RESID 51 (E): 3.792 -0.199 0.080 -0.027 -0.955 0.209 RESID 52 (P): ----- -0.223 -1.778 1.205 -0.664 ----- RESID 53 (S): -4.940 -0.029 0.225 0.429 1.943 -0.643 RESID 54 (N): -2.140 0.158 -0.680 -1.399 1.089 -0.200 RESID 55 (P): ----- -0.174 -0.816 -0.459 0.384 ----- RESID 56 (E): 0.270 -0.232 -0.003 -0.414 0.299 -0.810 RESID 57 (V): -0.035 -0.296 0.000 -0.376 0.289 0.217 RESID 58 (I): 0.476 0.019 0.544 1.321 1.016 -0.798 RESID 59 (H): -2.315 -0.223 -0.046 0.528 -0.172 0.082 RESID 60 (R): -1.160 0.239 1.012 0.210 0.309 -0.381 RESID 61 (Q): 1.032 0.062 0.047 0.157 -0.503 0.891 RESID 62 (L): -1.306 0.003 0.160 1.129 0.327 0.379 RESID 63 (N): -0.842 -0.089 0.450 0.135 0.154 -0.104 RESID 64 (R): 0.506 -0.036 0.161 0.360 -0.034 -0.021 RESID 65 (L): 0.270 -0.064 -0.206 0.896 0.869 0.200 RESID 66 (F): -2.300 -0.216 1.911 0.221 -0.536 0.430 RESID 67 (A): 0.055 -0.175 -0.307 -0.296 -0.609 -0.289 RESID 68 (Q): -1.434 -0.185 0.316 0.539 -1.100 -0.077 RESID 69 (G): 1.103 ----- 0.172 -1.614 ----- -0.535 RESID 70 (M): -0.731 -0.185 0.540 -0.275 -1.298 -0.223 RESID 71 (A): -2.567 -0.100 1.464 0.983 -0.294 0.304 RESID 72 (T): 1.617 -0.309 -1.150 -0.288 -0.189 -0.467 RESID 73 (W): 0.021 -0.002 -0.407 -0.187 0.378 0.075 RESID 74 (K): -1.951 -0.364 -0.510 0.457 0.133 1.301 RESID 75 (S): -1.343 -0.110 -0.994 0.740 -0.234 -0.431 RESID 76 (F): -2.403 -0.286 -0.800 0.088 -0.721 0.044 RESID 77 (I): -0.578 -0.119 -0.048 -3.129 -1.533 -0.532 RESID 78 (N): 0.886 -0.203 -0.328 1.032 0.693 0.426 RESID 79 (D): -1.555 -0.095 -0.962 0.556 -0.983 0.333 RESID 80 (L): 0.347 -0.258 -0.088 0.957 1.186 0.004 RESID 81 (C): -2.199 -0.177 0.092 1.729 0.613 0.070 RESID 82 (F): -4.949 0.084 1.494 -0.357 0.401 0.345 RESID 83 (E): -1.854 0.022 -0.213 0.136 0.073 0.323 RESID 84 (L): -2.584 0.178 -1.155 -1.295 -1.885 0.517 RESID 85 (D): -1.830 -0.069 -0.555 -0.381 -0.807 -0.437 RESID 87 (P): ----- -0.123 0.780 -0.429 0.784 ----- RESID 88 (L): -2.289 -0.276 1.748 1.599 -1.152 -0.063 RESID 91 (E): 0.385 -0.638 -0.235 1.787 1.148 -1.015 RESID 92 (I): -5.757 -0.175 2.166 1.938 -0.618 0.136 RESID 93 (P): ----- -0.549 0.336 0.585 -0.115 ----- RESID 94 (L): -1.140 -0.295 1.794 1.099 0.945 0.112 RESID 95 (V): 0.019 -0.466 -0.264 1.060 -0.689 1.097 RESID 96 (S): -2.467 0.170 -0.526 -0.596 0.407 -0.522 RESID 97 (I): 0.006 0.206 -1.354 0.691 1.078 -0.502 RESID 98 (W): 2.257 -0.622 0.451 1.758 -1.313 0.416 RESID 99 (G): -1.033 ----- -1.440 0.297 ----- -0.351 RESID 100 (P): ----- -0.344 0.055 -0.002 -0.503 ----- DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 86 Average Difference: 0.753 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 97 Average Difference: 0.120 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 94 Average Difference: -0.059 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 94 Average Difference: -0.214 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 91 Average Difference: -0.064 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 86 Average Difference: 0.000 +/- 0.409 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.572 -0.162 RESID 2 (P): C 176.929 176.929 176.240 0.689 RESID 2 (P): CA 63.141 63.141 62.936 0.205 RESID 2 (P): CB 32.234 32.234 32.164 0.070 RESID 3 (L): N 121.746 121.746 119.024 2.722 RESID 3 (L): HA 4.277 4.277 4.057 0.220 RESID 3 (L): C 177.789 177.789 176.755 1.034 RESID 3 (L): CA 55.367 55.367 54.876 0.491 RESID 3 (L): CB 42.157 42.157 40.998 1.159 RESID 3 (L): H 8.420 8.420 7.707 0.713 RESID 4 (G): N 109.400 109.400 110.056 -0.656 RESID 4 (G): C 174.208 174.208 175.159 -0.951 RESID 4 (G): CA 45.255 45.255 45.448 -0.193 RESID 4 (G): H 8.326 8.326 8.418 -0.091 RESID 5 (S): N 115.339 115.339 118.968 -3.629 RESID 5 (S): HA 4.363 4.363 4.585 -0.222 RESID 5 (S): C 174.549 174.549 174.348 0.201 RESID 5 (S): CA 58.443 58.443 58.364 0.079 RESID 5 (S): CB 63.773 63.773 62.950 0.823 RESID 5 (S): H 8.098 8.098 8.319 -0.221 RESID 6 (M): N 121.404 121.404 124.169 -2.765 RESID 6 (M): HA 4.427 4.427 4.540 -0.113 RESID 6 (M): C 175.724 175.724 175.278 0.446 RESID 6 (M): CA 55.612 55.612 56.452 -0.840 RESID 6 (M): CB 32.874 32.874 33.479 -0.605 RESID 6 (M): H 8.326 8.326 8.154 0.172 RESID 7 (D): N 120.769 120.769 118.792 1.977 RESID 7 (D): HA 4.517 4.517 4.954 -0.437 RESID 7 (D): C 176.111 176.111 175.682 0.429 RESID 7 (D): CA 54.136 54.136 54.341 -0.205 RESID 7 (D): CB 41.285 41.285 40.175 1.110 RESID 7 (D): H 8.114 8.114 8.533 -0.419 RESID 8 (A): N 123.543 123.543 121.429 2.114 RESID 8 (A): HA 4.059 4.059 4.256 -0.197 RESID 8 (A): C 178.788 178.788 178.551 0.237 RESID 8 (A): CA 53.931 53.931 54.203 -0.272 RESID 8 (A): CB 18.927 18.927 18.966 -0.039 RESID 8 (A): H 8.248 8.248 7.588 0.660 RESID 9 (E): N 118.034 118.034 118.939 -0.905 RESID 9 (E): HA 4.126 4.126 4.016 0.110 RESID 9 (E): C 177.485 177.485 179.151 -1.666 RESID 9 (E): CA 57.840 57.840 59.385 -1.544 RESID 9 (E): CB 29.602 29.602 28.154 1.448 RESID 9 (E): H 8.255 8.255 8.591 -0.336 RESID 10 (S): N 115.260 115.260 115.334 -0.074 RESID 10 (S): HA 4.232 4.232 4.248 -0.016 RESID 10 (S): C 175.552 175.552 175.362 0.190 RESID 10 (S): CA 60.015 60.015 61.294 -1.278 RESID 10 (S): CB 63.225 63.225 62.910 0.314 RESID 10 (S): H 7.992 7.992 8.242 -0.250 RESID 11 (I): N 121.199 121.199 120.270 0.929 RESID 11 (I): HA 3.890 3.890 4.005 -0.115 RESID 11 (I): C 176.411 176.411 177.655 -1.244 RESID 11 (I): CA 62.750 62.750 63.123 -0.374 RESID 11 (I): CB 38.273 38.273 38.331 -0.059 RESID 11 (I): H 7.729 7.729 7.364 0.365 RESID 12 (R): N 121.248 121.248 118.320 2.928 RESID 12 (R): HA 4.113 4.113 4.342 -0.229 RESID 12 (R): C 176.970 176.970 176.602 0.368 RESID 12 (R): CA 57.077 57.077 56.206 0.871 RESID 12 (R): CB 30.496 30.496 30.879 -0.383 RESID 12 (R): H 7.853 7.853 7.658 0.195 RESID 13 (L): N 120.701 120.701 116.620 4.081 RESID 13 (L): HA 4.218 4.218 3.895 0.323 RESID 13 (L): C 177.620 177.620 175.440 2.180 RESID 13 (L): CA 55.297 55.297 55.572 -0.274 RESID 13 (L): CB 42.174 42.174 40.926 1.248 RESID 13 (L): H 8.020 8.020 8.482 -0.462 RESID 16 (E): N 120.417 120.417 121.469 -1.052 RESID 16 (E): HA 4.125 4.125 4.113 0.012 RESID 16 (E): C 178.929 178.929 178.002 0.927 RESID 16 (E): CA 59.605 59.605 59.701 -0.096 RESID 16 (E): CB 29.391 29.391 29.934 -0.543 RESID 16 (E): H 8.465 8.465 8.946 -0.481 RESID 17 (N): N 118.855 118.855 119.822 -0.967 RESID 17 (N): HA 4.619 4.619 4.551 0.068 RESID 17 (N): C 177.835 177.835 177.613 0.222 RESID 17 (N): CA 55.538 55.538 56.298 -0.760 RESID 17 (N): CB 38.211 38.211 38.283 -0.072 RESID 17 (N): H 8.428 8.428 8.012 0.416 RESID 18 (L): N 123.972 123.972 120.991 2.981 RESID 18 (L): HA 4.220 4.220 4.197 0.023 RESID 18 (L): C 178.248 178.248 177.939 0.309 RESID 18 (L): CA 57.885 57.885 57.737 0.148 RESID 18 (L): CB 41.697 41.697 41.762 -0.065 RESID 18 (L): H 8.208 8.208 7.962 0.246 RESID 19 (W): N 119.362 119.362 120.750 -1.388 RESID 19 (W): HA 4.166 4.166 4.285 -0.118 RESID 19 (W): C 177.617 177.617 177.658 -0.041 RESID 19 (W): CA 60.896 60.896 59.653 1.243 RESID 19 (W): CB 29.427 29.427 30.186 -0.759 RESID 19 (W): H 8.316 8.316 7.795 0.521 RESID 20 (A): N 118.581 118.581 122.099 -3.518 RESID 20 (A): HA 4.050 4.050 3.719 0.331 RESID 20 (A): C 180.422 180.422 178.901 1.521 RESID 20 (A): CA 55.164 55.164 55.152 0.012 RESID 20 (A): CB 18.040 18.040 17.706 0.334 RESID 20 (A): H 7.957 7.957 8.695 -0.738 RESID 21 (W): N 119.753 119.753 119.741 0.012 RESID 21 (W): HA 3.893 3.893 4.161 -0.268 RESID 21 (W): C 177.494 177.494 177.754 -0.260 RESID 21 (W): CA 62.098 62.098 60.806 1.292 RESID 21 (W): CB 28.643 28.643 29.225 -0.582 RESID 21 (W): H 8.043 8.043 8.491 -0.448 RESID 22 (L): N 122.136 122.136 118.121 4.015 RESID 22 (L): HA 3.439 3.439 3.512 -0.073 RESID 22 (L): C 178.075 178.075 178.695 -0.620 RESID 22 (L): CA 57.755 57.755 57.517 0.238 RESID 22 (L): CB 41.970 41.970 41.608 0.362 RESID 22 (L): H 8.553 8.553 7.187 1.366 RESID 23 (V): N 118.034 118.034 119.416 -1.382 RESID 23 (V): HA 3.313 3.313 3.239 0.074 RESID 23 (V): C 178.401 178.401 178.004 0.397 RESID 23 (V): CA 67.124 67.124 67.420 -0.296 RESID 23 (V): CB 31.300 31.300 30.996 0.304 RESID 23 (V): H 8.341 8.341 8.083 0.258 RESID 24 (R): N 120.377 120.377 117.173 3.204 RESID 24 (R): HA 3.814 3.814 3.978 -0.164 RESID 24 (R): C 179.205 179.205 178.218 0.987 RESID 24 (R): CA 60.104 60.104 59.076 1.028 RESID 24 (R): CB 30.036 30.036 30.019 0.017 RESID 24 (R): H 7.856 7.856 7.489 0.367 RESID 25 (L): N 121.668 121.668 120.232 1.436 RESID 25 (L): HA 3.663 3.663 3.946 -0.283 RESID 25 (L): C 179.943 179.943 178.872 1.071 RESID 25 (L): CA 58.048 58.048 57.010 1.038 RESID 25 (L): CB 41.028 41.028 41.378 -0.350 RESID 25 (L): H 7.838 7.838 7.309 0.529 RESID 26 (L): N 118.308 118.308 118.358 -0.050 RESID 26 (L): HA 3.911 3.911 4.049 -0.138 RESID 26 (L): C 179.471 179.471 179.437 0.034 RESID 26 (L): CA 57.473 57.473 57.823 -0.350 RESID 26 (L): CB 41.029 41.029 40.891 0.138 RESID 26 (L): H 8.247 8.247 8.674 -0.427 RESID 27 (S): N 115.768 115.768 113.980 1.788 RESID 27 (S): HA 4.020 4.020 4.272 -0.252 RESID 27 (S): C 174.990 174.990 174.764 0.226 RESID 27 (S): CA 61.755 61.755 61.007 0.748 RESID 27 (S): CB 62.755 62.755 62.718 0.037 RESID 27 (S): H 8.436 8.436 7.765 0.671 RESID 28 (K): N 117.644 117.644 118.121 -0.477 RESID 28 (K): HA 4.314 4.314 4.323 -0.009 RESID 28 (K): C 175.979 175.979 176.220 -0.241 RESID 28 (K): CA 56.187 56.187 56.725 -0.538 RESID 28 (K): CB 32.791 32.791 32.987 -0.196 RESID 28 (K): H 7.014 7.014 7.714 -0.700 RESID 29 (N): N 118.347 118.347 118.122 0.225 RESID 29 (N): HA 5.282 5.282 5.234 0.048 RESID 29 (N): C 171.835 171.835 173.390 -1.555 RESID 29 (N): CA 52.325 52.325 51.294 1.031 RESID 29 (N): CB 41.626 41.626 38.947 2.679 RESID 29 (N): H 7.611 7.611 7.696 -0.085 RESID 30 (P): HA 4.451 4.451 4.605 -0.154 RESID 30 (P): C 179.560 179.560 177.968 1.592 RESID 30 (P): CA 65.869 65.869 64.845 1.024 RESID 30 (P): CB 31.402 31.402 32.057 -0.655 RESID 31 (E): N 119.636 119.636 118.180 1.456 RESID 31 (E): HA 4.126 4.126 4.287 -0.161 RESID 31 (E): C 179.253 179.253 178.859 0.394 RESID 31 (E): CA 59.672 59.672 59.269 0.403 RESID 31 (E): CB 28.365 28.365 28.946 -0.581 RESID 31 (E): H 8.593 8.593 8.962 -0.369 RESID 32 (W): N 122.293 122.293 122.712 -0.419 RESID 32 (W): HA 4.033 4.033 4.454 -0.421 RESID 32 (W): C 178.055 178.055 177.808 0.247 RESID 32 (W): CA 61.856 61.856 61.127 0.729 RESID 32 (W): CB 29.116 29.116 29.651 -0.535 RESID 32 (W): H 7.933 7.933 7.373 0.560 RESID 33 (L): N 117.409 117.409 121.150 -3.741 RESID 33 (L): HA 3.890 3.890 3.603 0.287 RESID 33 (L): C 177.934 177.934 178.638 -0.704 RESID 33 (L): CA 58.178 58.178 58.015 0.163 RESID 33 (L): CB 41.558 41.558 41.365 0.193 RESID 33 (L): H 8.012 8.012 8.601 -0.589 RESID 34 (S): N 113.257 113.257 114.836 -1.579 RESID 34 (S): HA 3.975 3.975 4.114 -0.139 RESID 34 (S): C 176.363 176.363 176.684 -0.321 RESID 34 (S): CA 62.194 62.194 61.856 0.338 RESID 34 (S): CB 62.739 62.739 62.746 -0.007 RESID 34 (S): H 8.335 8.335 8.395 -0.060 RESID 35 (A): N 121.511 121.511 125.201 -3.690 RESID 35 (A): HA 3.957 3.957 3.907 0.050 RESID 35 (A): C 180.728 180.728 179.581 1.147 RESID 35 (A): CA 54.889 54.889 54.846 0.043 RESID 35 (A): CB 17.775 17.775 18.295 -0.520 RESID 35 (A): H 7.391 7.391 7.372 0.019 RESID 36 (K): N 118.386 118.386 118.765 -0.379 RESID 36 (K): HA 3.834 3.834 4.032 -0.198 RESID 36 (K): C 179.578 179.578 179.445 0.133 RESID 36 (K): CA 56.597 56.597 57.871 -1.274 RESID 36 (K): CB 30.483 30.483 32.084 -1.601 RESID 36 (K): H 7.823 7.823 7.534 0.289 RESID 37 (L): N 119.480 119.480 120.264 -0.784 RESID 37 (L): HA 3.890 3.890 4.184 -0.294 RESID 37 (L): C 178.529 178.529 178.662 -0.133 RESID 37 (L): CA 58.647 58.647 58.145 0.502 RESID 37 (L): CB 41.148 41.148 41.364 -0.216 RESID 37 (L): H 8.725 8.725 8.643 0.082 RESID 38 (R): N 115.612 115.612 117.452 -1.840 RESID 38 (R): HA 3.997 3.997 4.041 -0.044 RESID 38 (R): C 177.661 177.661 177.594 0.067 RESID 38 (R): CA 58.512 58.512 58.757 -0.245 RESID 38 (R): CB 29.935 29.935 29.500 0.435 RESID 38 (R): H 7.446 7.446 8.017 -0.571 RESID 39 (S): N 111.883 111.883 113.756 -1.873 RESID 39 (S): HA 4.160 4.160 4.189 -0.029 RESID 39 (S): C 175.401 175.401 175.511 -0.110 RESID 39 (S): CA 60.359 60.359 60.125 0.234 RESID 39 (S): CB 63.228 63.228 62.957 0.271 RESID 39 (S): H 7.353 7.353 7.609 -0.256 RESID 40 (F): N 117.136 117.136 119.754 -2.618 RESID 40 (F): HA 4.614 4.614 4.377 0.237 RESID 40 (F): C 175.852 175.852 176.490 -0.638 RESID 40 (F): CA 59.710 59.710 60.350 -0.640 RESID 40 (F): CB 41.694 41.694 39.161 2.533 RESID 40 (F): H 7.792 7.792 7.128 0.664 RESID 41 (L): N 119.050 119.050 119.692 -0.642 RESID 41 (L): HA 4.877 4.877 4.435 0.442 RESID 41 (L): C 174.510 174.510 176.880 -2.370 RESID 41 (L): CA 52.092 52.092 53.636 -1.544 RESID 41 (L): CB 42.037 42.037 41.195 0.842 RESID 41 (L): H 8.114 8.114 8.243 -0.129 RESID 42 (P): HA 4.302 4.302 4.321 -0.019 RESID 42 (P): C 177.620 177.620 177.581 0.039 RESID 42 (P): CA 63.771 63.771 64.946 -1.175 RESID 42 (P): CB 31.681 31.681 32.057 -0.376 RESID 43 (T): N 109.752 109.752 106.992 2.760 RESID 43 (T): HA 4.256 4.256 4.360 -0.104 RESID 43 (T): C 174.467 174.467 174.118 0.349 RESID 43 (T): CA 61.657 61.657 60.825 0.832 RESID 43 (T): CB 69.450 69.450 69.036 0.414 RESID 43 (T): H 7.671 7.671 7.921 -0.250 RESID 44 (M): N 121.568 121.568 120.707 0.861 RESID 44 (M): HA 4.363 4.363 4.053 0.310 RESID 44 (M): C 175.373 175.373 175.007 0.366 RESID 44 (M): CA 55.710 55.710 56.279 -0.569 RESID 44 (M): CB 32.989 32.989 31.506 1.483 RESID 44 (M): H 8.037 8.037 7.223 0.814 RESID 45 (D): N 121.980 121.980 123.360 -1.380 RESID 45 (D): HA 4.521 4.521 4.793 -0.272 RESID 45 (D): C 176.022 176.022 175.190 0.832 RESID 45 (D): CA 54.371 54.371 54.106 0.265 RESID 45 (D): CB 41.147 41.147 39.712 1.435 RESID 45 (D): H 8.230 8.230 8.632 -0.402 RESID 46 (L): N 122.192 122.192 119.912 2.280 RESID 46 (L): HA 4.144 4.144 4.402 -0.258 RESID 46 (L): C 177.018 177.018 178.144 -1.126 RESID 46 (L): CA 55.913 55.913 56.135 -0.222 RESID 46 (L): CB 42.176 42.176 42.587 -0.412 RESID 46 (L): H 8.028 8.028 7.348 0.680 RESID 47 (D): N 120.573 120.573 118.568 2.005 RESID 47 (D): HA 4.525 4.525 4.467 0.058 RESID 47 (D): C 176.370 176.370 176.482 -0.112 RESID 47 (D): CA 54.207 54.207 55.243 -1.036 RESID 47 (D): CB 41.154 41.154 40.511 0.643 RESID 47 (D): H 8.238 8.238 8.498 -0.260 RESID 48 (C): N 118.464 118.464 116.847 1.617 RESID 48 (C): HA 4.429 4.429 4.012 0.417 RESID 48 (C): C 174.340 174.340 174.988 -0.648 RESID 48 (C): CA 58.513 58.513 58.862 -0.349 RESID 48 (C): CB 27.953 27.953 27.618 0.335 RESID 48 (C): H 8.068 8.068 7.841 0.227 RESID 49 (S): N 116.784 116.784 117.278 -0.494 RESID 49 (S): HA 4.302 4.302 4.303 -0.001 RESID 49 (S): C 173.897 173.897 174.381 -0.484 RESID 49 (S): CA 58.718 58.718 58.389 0.329 RESID 49 (S): CB 63.636 63.636 61.762 1.874 RESID 49 (S): H 8.185 8.185 7.499 0.686 RESID 50 (Y): N 120.886 120.886 120.627 0.259 RESID 50 (Y): HA 4.512 4.512 4.613 -0.101 RESID 50 (Y): C 174.818 174.818 176.174 -1.356 RESID 50 (Y): CA 57.486 57.486 56.041 1.445 RESID 50 (Y): CB 38.796 38.796 37.681 1.115 RESID 50 (Y): H 7.776 7.776 7.796 -0.020 RESID 51 (E): N 122.800 122.800 120.516 2.284 RESID 51 (E): HA 4.555 4.555 4.850 -0.295 RESID 51 (E): C 174.508 174.508 174.495 0.013 RESID 51 (E): CA 53.928 53.928 53.145 0.783 RESID 51 (E): CB 30.225 30.225 29.950 0.275 RESID 51 (E): H 8.026 8.026 8.033 -0.007 RESID 52 (P): HA 4.302 4.302 4.459 -0.157 RESID 52 (P): C 176.065 176.065 177.357 -1.292 RESID 52 (P): CA 63.684 63.684 62.584 1.100 RESID 52 (P): CB 31.563 31.563 32.430 -0.867 RESID 53 (S): N 110.611 110.611 114.503 -3.892 RESID 53 (S): HA 4.302 4.302 4.281 0.021 RESID 53 (S): C 173.858 173.858 173.559 0.299 RESID 53 (S): CA 58.508 58.508 58.226 0.282 RESID 53 (S): CB 63.636 63.636 62.157 1.479 RESID 53 (S): H 7.934 7.934 8.551 -0.617 RESID 54 (N): N 121.155 121.155 122.540 -1.385 RESID 54 (N): HA 4.878 4.878 4.838 0.040 RESID 54 (N): C 174.167 174.167 175.052 -0.885 RESID 54 (N): CA 51.471 51.471 52.109 -0.638 RESID 54 (N): CB 39.004 39.004 38.510 0.494 RESID 54 (N): H 7.666 7.666 7.797 -0.131 RESID 55 (P): HA 4.029 4.029 4.127 -0.098 RESID 55 (P): C 177.787 177.787 178.774 -0.987 RESID 55 (P): CA 65.586 65.586 66.072 -0.486 RESID 55 (P): CB 32.363 32.363 32.002 0.361 RESID 56 (E): N 117.292 117.292 117.251 0.041 RESID 56 (E): HA 4.070 4.070 4.394 -0.324 RESID 56 (E): C 179.258 179.258 179.191 0.067 RESID 56 (E): CA 59.472 59.472 59.194 0.278 RESID 56 (E): CB 29.124 29.124 29.207 -0.083 RESID 56 (E): H 8.153 8.153 8.977 -0.824 RESID 57 (V): N 120.730 120.730 120.816 -0.086 RESID 57 (V): HA 3.568 3.568 3.828 -0.260 RESID 57 (V): C 178.039 178.039 177.951 0.088 RESID 57 (V): CA 65.965 65.965 66.241 -0.276 RESID 57 (V): CB 31.985 31.985 31.769 0.216 RESID 57 (V): H 7.556 7.556 7.456 0.100 RESID 58 (I): N 119.892 119.892 119.829 0.063 RESID 58 (I): HA 3.710 3.710 3.742 -0.032 RESID 58 (I): C 178.096 178.096 177.979 0.117 RESID 58 (I): CA 65.212 65.212 64.314 0.898 RESID 58 (I): CB 37.318 37.318 36.576 0.742 RESID 58 (I): H 7.784 7.784 8.224 -0.440 RESID 59 (H): N 117.644 117.644 119.917 -2.273 RESID 59 (H): HA 4.147 4.147 4.552 -0.405 RESID 59 (H): C 177.576 177.576 177.703 -0.127 RESID 59 (H): CA 60.495 60.495 60.562 -0.067 RESID 59 (H): CB 30.279 30.279 30.485 -0.206 RESID 59 (H): H 8.350 8.350 8.740 -0.390 RESID 60 (R): N 118.248 118.248 118.618 -0.370 RESID 60 (R): HA 4.046 4.046 3.907 0.139 RESID 60 (R): C 179.642 179.642 178.580 1.062 RESID 60 (R): CA 59.946 59.946 59.846 0.100 RESID 60 (R): CB 30.307 30.307 30.030 0.277 RESID 60 (R): H 7.776 7.776 8.046 -0.270 RESID 61 (Q): N 119.475 119.475 118.415 1.060 RESID 61 (Q): HA 4.066 4.066 4.080 -0.014 RESID 61 (Q): C 178.650 178.650 178.527 0.123 RESID 61 (Q): CA 59.025 59.025 58.629 0.396 RESID 61 (Q): CB 28.152 28.152 28.763 -0.611 RESID 61 (Q): H 8.460 8.460 7.679 0.781 RESID 62 (L): N 117.882 117.882 119.551 -1.669 RESID 62 (L): HA 4.128 4.128 4.319 -0.191 RESID 62 (L): C 179.260 179.260 178.720 0.540 RESID 62 (L): CA 57.995 57.995 56.870 1.125 RESID 62 (L): CB 41.631 41.631 41.335 0.296 RESID 62 (L): H 8.742 8.742 8.402 0.340 RESID 63 (N): N 117.409 117.409 118.126 -0.717 RESID 63 (N): HA 4.230 4.230 3.671 0.559 RESID 63 (N): C 178.050 178.050 176.986 1.064 RESID 63 (N): CA 56.665 56.665 56.507 0.158 RESID 63 (N): CB 38.678 38.678 38.449 0.229 RESID 63 (N): H 8.279 8.279 8.336 -0.057 RESID 64 (R): N 119.753 119.753 118.540 1.213 RESID 64 (R): HA 4.042 4.042 3.994 0.048 RESID 64 (R): C 178.914 178.914 178.758 0.156 RESID 64 (R): CA 58.860 58.860 58.495 0.365 RESID 64 (R): CB 29.769 29.769 29.546 0.223 RESID 64 (R): H 7.784 7.784 7.821 -0.037 RESID 65 (L): N 120.009 120.009 119.254 0.755 RESID 65 (L): HA 3.939 3.939 3.998 -0.059 RESID 65 (L): C 178.481 178.481 178.750 -0.269 RESID 65 (L): CA 58.307 58.307 57.550 0.757 RESID 65 (L): CB 42.457 42.457 41.584 0.874 RESID 65 (L): H 7.779 7.779 7.578 0.201 RESID 66 (F): N 118.503 118.503 120.298 -1.795 RESID 66 (F): HA 3.975 3.975 4.273 -0.298 RESID 66 (F): C 178.269 178.269 176.093 2.176 RESID 66 (F): CA 60.837 60.837 59.883 0.954 RESID 66 (F): CB 38.751 38.751 38.445 0.306 RESID 66 (F): H 8.287 8.287 7.368 0.919 RESID 67 (A): N 119.206 119.206 119.897 -0.691 RESID 67 (A): HA 3.899 3.899 3.855 0.044 RESID 67 (A): C 178.876 178.876 179.435 -0.559 RESID 67 (A): CA 53.658 53.658 53.886 -0.228 RESID 67 (A): CB 18.041 18.041 18.577 -0.536 RESID 67 (A): H 7.902 7.902 7.940 -0.038 RESID 68 (Q): N 115.534 115.534 116.896 -1.362 RESID 68 (Q): HA 4.115 4.115 4.229 -0.114 RESID 68 (Q): C 177.274 177.274 177.097 0.177 RESID 68 (Q): CA 56.396 56.396 56.149 0.247 RESID 68 (Q): CB 28.841 28.841 29.846 -1.004 RESID 68 (Q): H 7.572 7.572 7.619 -0.047 RESID 69 (G): N 106.861 106.861 104.953 1.908 RESID 69 (G): C 173.690 173.690 173.395 0.295 RESID 69 (G): CA 43.887 43.887 45.347 -1.460 RESID 69 (G): H 7.486 7.486 8.012 -0.526 RESID 70 (M): N 119.355 119.355 122.454 -3.099 RESID 70 (M): HA 4.117 4.117 4.394 -0.277 RESID 70 (M): C 177.743 177.743 176.942 0.801 RESID 70 (M): CA 57.396 57.396 57.864 -0.468 RESID 70 (M): CB 30.638 30.638 32.772 -2.134 RESID 70 (M): H 8.245 8.245 8.663 -0.418 RESID 71 (A): N 120.691 120.691 121.539 -0.848 RESID 71 (A): HA 4.063 4.063 4.098 -0.035 RESID 71 (A): C 181.027 181.027 179.396 1.631 RESID 71 (A): CA 55.642 55.642 55.151 0.491 RESID 71 (A): CB 17.565 17.565 17.694 -0.129 RESID 71 (A): H 8.624 8.624 8.535 0.089 RESID 72 (T): N 116.354 116.354 115.537 0.817 RESID 72 (T): HA 3.825 3.825 4.060 -0.235 RESID 72 (T): C 174.861 174.861 176.427 -1.566 RESID 72 (T): CA 66.992 66.992 67.053 -0.061 RESID 72 (T): CB 68.355 68.355 68.447 -0.092 RESID 72 (T): H 7.525 7.525 7.897 -0.372 RESID 73 (W): N 122.292 122.292 122.947 -0.655 RESID 73 (W): HA 4.331 4.331 4.319 0.012 RESID 73 (W): C 176.757 176.757 177.638 -0.881 RESID 73 (W): CA 60.559 60.559 60.741 -0.182 RESID 73 (W): CB 30.356 30.356 29.996 0.360 RESID 73 (W): H 8.090 8.090 8.274 -0.184 RESID 74 (K): N 115.768 115.768 117.708 -1.940 RESID 74 (K): HA 3.739 3.739 3.920 -0.181 RESID 74 (K): C 178.957 178.957 179.289 -0.332 RESID 74 (K): CA 60.433 60.433 60.247 0.186 RESID 74 (K): CB 32.322 32.322 32.156 0.166 RESID 74 (K): H 9.001 9.001 8.560 0.441 RESID 75 (S): N 115.378 115.378 115.924 -0.546 RESID 75 (S): HA 4.211 4.211 4.306 -0.095 RESID 75 (S): C 175.465 175.465 176.045 -0.580 RESID 75 (S): CA 61.999 61.999 61.957 0.042 RESID 75 (S): CB 63.160 63.160 63.261 -0.101 RESID 75 (S): H 7.604 7.604 8.050 -0.446 RESID 76 (F): N 121.707 121.707 124.396 -2.689 RESID 76 (F): HA 4.016 4.016 4.224 -0.208 RESID 76 (F): C 175.983 175.983 176.918 -0.935 RESID 76 (F): CA 61.482 61.482 61.161 0.321 RESID 76 (F): CB 38.279 38.279 38.963 -0.684 RESID 76 (F): H 8.200 8.200 8.265 -0.065 RESID 77 (I): N 117.448 117.448 117.898 -0.450 RESID 77 (I): HA 3.331 3.331 3.361 -0.030 RESID 77 (I): C 177.919 177.919 177.732 0.187 RESID 77 (I): CA 60.494 60.494 63.418 -2.924 RESID 77 (I): CB 34.722 34.722 36.077 -1.355 RESID 77 (I): H 8.193 8.193 8.557 -0.364 RESID 78 (N): N 119.831 119.831 119.796 0.035 RESID 78 (N): HA 4.218 4.218 4.466 -0.248 RESID 78 (N): C 177.228 177.228 177.967 -0.739 RESID 78 (N): CA 57.791 57.791 56.421 1.370 RESID 78 (N): CB 39.304 39.304 38.700 0.604 RESID 78 (N): H 8.224 8.224 7.698 0.526 RESID 79 (D): N 119.402 119.402 122.029 -2.627 RESID 79 (D): HA 4.489 4.489 4.400 0.089 RESID 79 (D): C 177.600 177.600 178.409 -0.809 RESID 79 (D): CA 57.575 57.575 57.755 -0.180 RESID 79 (D): CB 39.917 39.917 40.905 -0.988 RESID 79 (D): H 8.028 8.028 7.888 0.140 RESID 80 (L): N 122.293 122.293 121.772 0.521 RESID 80 (L): HA 3.488 3.488 3.738 -0.250 RESID 80 (L): C 178.561 178.561 178.669 -0.108 RESID 80 (L): CA 59.332 59.332 58.246 1.086 RESID 80 (L): CB 42.380 42.380 41.191 1.189 RESID 80 (L): H 8.491 8.491 8.347 0.144 RESID 81 (C): N 114.479 114.479 116.939 -2.460 RESID 81 (C): HA 3.931 3.931 4.145 -0.214 RESID 81 (C): C 176.754 176.754 177.126 -0.372 RESID 81 (C): CA 63.543 63.543 61.122 2.421 RESID 81 (C): CB 26.657 26.657 26.158 0.499 RESID 81 (C): H 8.169 8.169 8.225 -0.056 RESID 82 (F): N 115.964 115.964 122.492 -6.528 RESID 82 (F): HA 4.322 4.322 4.126 0.196 RESID 82 (F): C 178.485 178.485 177.138 1.347 RESID 82 (F): CA 60.876 60.876 61.950 -1.073 RESID 82 (F): CB 39.831 39.831 39.330 0.502 RESID 82 (F): H 7.863 7.863 8.189 -0.326 RESID 83 (E): N 116.314 116.314 117.880 -1.566 RESID 83 (E): HA 4.045 4.045 4.226 -0.181 RESID 83 (E): C 177.877 177.877 178.201 -0.324 RESID 83 (E): CA 58.745 58.745 58.584 0.161 RESID 83 (E): CB 30.278 30.278 30.140 0.138 RESID 83 (E): H 9.049 9.049 8.538 0.511 RESID 84 (L): N 116.042 116.042 117.600 -1.558 RESID 84 (L): HA 4.237 4.237 3.963 0.274 RESID 84 (L): C 175.868 175.868 177.594 -1.726 RESID 84 (L): CA 53.657 53.657 56.339 -2.682 RESID 84 (L): CB 40.104 40.104 42.220 -2.116 RESID 84 (L): H 7.713 7.713 7.620 0.093 RESID 85 (D): N 116.940 116.940 116.973 -0.033 RESID 85 (D): HA 4.250 4.250 4.697 -0.447 RESID 85 (D): C 174.424 174.424 174.863 -0.439 RESID 85 (D): CA 54.685 54.685 53.986 0.699 RESID 85 (D): CB 38.821 38.821 43.783 -4.962 RESID 85 (D): H 7.164 7.164 7.794 -0.630 RESID 87 (P): HA 4.406 4.406 4.325 0.081 RESID 87 (P): C 177.572 177.572 176.521 1.051 RESID 87 (P): CA 63.159 63.159 63.723 -0.564 RESID 87 (P): CB 32.260 32.260 31.783 0.477 RESID 88 (L): N 122.410 122.410 126.474 -4.064 RESID 88 (L): HA 3.931 3.931 4.341 -0.410 RESID 88 (L): C 179.214 179.214 177.667 1.547 RESID 88 (L): CA 57.281 57.281 55.093 2.188 RESID 88 (L): CB 41.080 41.080 42.146 -1.066 RESID 88 (L): H 8.271 8.271 8.251 0.020 RESID 91 (E): N 121.224 121.224 122.815 -1.591 RESID 91 (E): HA 3.537 3.537 4.109 -0.572 RESID 91 (E): C 176.926 176.926 177.638 -0.712 RESID 91 (E): CA 61.079 61.079 59.251 1.828 RESID 91 (E): CB 29.485 29.485 28.066 1.419 RESID 91 (E): H 7.775 7.775 8.495 -0.720 RESID 92 (I): N 115.836 115.836 121.308 -5.472 RESID 92 (I): HA 3.910 3.910 4.058 -0.148 RESID 92 (I): C 177.704 177.704 175.663 2.041 RESID 92 (I): CA 66.030 66.030 65.048 0.982 RESID 92 (I): CB 34.451 34.451 34.426 0.025 RESID 92 (I): H 8.259 8.259 8.418 -0.159 RESID 93 (P): HA 4.117 4.117 4.459 -0.342 RESID 93 (P): C 178.653 178.653 178.657 -0.004 RESID 93 (P): CA 66.003 66.003 65.949 0.054 RESID 93 (P): CB 31.136 31.136 31.476 -0.340 RESID 94 (L): N 114.952 114.952 115.517 -0.565 RESID 94 (L): HA 4.126 4.126 4.267 -0.141 RESID 94 (L): C 180.119 180.119 179.115 1.004 RESID 94 (L): CA 57.785 57.785 57.096 0.689 RESID 94 (L): CB 42.760 42.760 41.444 1.316 RESID 94 (L): H 7.657 7.657 7.341 0.316 RESID 95 (V): N 119.986 119.986 120.801 -0.815 RESID 95 (V): HA 4.008 4.008 4.231 -0.223 RESID 95 (V): C 177.559 177.559 177.587 -0.028 RESID 95 (V): CA 66.666 66.666 64.968 1.698 RESID 95 (V): CB 31.714 31.714 31.889 -0.175 RESID 95 (V): H 8.873 8.873 8.310 0.562 RESID 96 (S): N 111.863 111.863 114.310 -2.447 RESID 96 (S): HA 4.598 4.598 4.352 0.246 RESID 96 (S): C 175.113 175.113 175.456 -0.343 RESID 96 (S): CA 59.163 59.163 59.023 0.140 RESID 96 (S): CB 63.552 63.552 62.397 1.155 RESID 96 (S): H 7.823 7.823 8.280 -0.457 RESID 97 (I): N 120.300 120.300 121.633 -1.333 RESID 97 (I): HA 3.819 3.819 3.812 0.007 RESID 97 (I): C 174.601 174.601 175.423 -0.822 RESID 97 (I): CA 63.804 63.804 62.834 0.970 RESID 97 (I): CB 39.059 39.059 38.159 0.900 RESID 97 (I): H 7.014 7.014 7.058 -0.044 RESID 98 (W): N 120.222 120.222 120.338 -0.116 RESID 98 (W): HA 4.062 4.062 4.389 -0.327 RESID 98 (W): C 176.502 176.502 176.206 0.296 RESID 98 (W): CA 57.790 57.790 54.630 3.160 RESID 98 (W): CB 28.963 28.963 27.881 1.081 RESID 98 (W): H 7.651 7.651 6.960 0.691 RESID 99 (G): N 109.003 109.003 113.352 -4.349 RESID 99 (G): C 170.846 170.846 173.698 -2.852 RESID 99 (G): CA 44.637 44.637 44.645 -0.008 RESID 99 (G): H 7.240 7.240 8.152 -0.912 RESID 100 (P): HA 4.299 4.299 4.669 -0.370 RESID 100 (P): C 176.200 176.200 175.970 0.230 RESID 100 (P): CA 63.004 63.004 62.441 0.563 RESID 100 (P): CB 31.808 31.808 32.408 -0.600 N HA C CA CB H RESID 3 (L): 2.722 0.220 1.034 0.491 1.159 0.713 RESID 4 (G): -0.656 ----- -0.951 -0.193 ----- -0.091 RESID 5 (S): -3.629 -0.222 0.201 0.079 0.823 -0.221 RESID 6 (M): -2.765 -0.113 0.446 -0.840 -0.605 0.172 RESID 7 (D): 1.977 -0.437 0.429 -0.205 1.110 -0.419 RESID 8 (A): 2.114 -0.197 0.237 -0.272 -0.039 0.660 RESID 9 (E): -0.905 0.110 -1.666 -1.544 1.448 -0.336 RESID 10 (S): -0.074 -0.016 0.190 -1.278 0.314 -0.250 RESID 11 (I): 0.929 -0.115 -1.244 -0.374 -0.059 0.365 RESID 12 (R): 2.928 -0.229 0.368 0.871 -0.383 0.195 RESID 13 (L): 4.081 0.323 2.180 -0.274 1.248 -0.462 RESID 16 (E): -1.052 0.012 0.927 -0.096 -0.543 -0.481 RESID 17 (N): -0.967 0.068 0.222 -0.760 -0.072 0.416 RESID 18 (L): 2.981 0.023 0.309 0.148 -0.065 0.246 RESID 19 (W): -1.388 -0.118 -0.041 1.243 -0.759 0.521 RESID 20 (A): -3.518 0.331 1.521 0.012 0.334 -0.738 RESID 21 (W): 0.012 -0.268 -0.260 1.292 -0.582 -0.448 RESID 22 (L): 4.015 -0.073 -0.620 0.238 0.362 1.366 RESID 23 (V): -1.382 0.074 0.397 -0.296 0.304 0.258 RESID 24 (R): 3.204 -0.164 0.987 1.028 0.017 0.367 RESID 25 (L): 1.436 -0.283 1.071 1.038 -0.350 0.529 RESID 26 (L): -0.050 -0.138 0.034 -0.350 0.138 -0.427 RESID 27 (S): 1.788 -0.252 0.226 0.748 0.037 0.671 RESID 28 (K): -0.477 -0.009 -0.241 -0.538 -0.196 -0.700 RESID 29 (N): 0.225 0.048 -1.555 1.031 2.679 -0.085 RESID 30 (P): ----- -0.154 1.592 1.024 -0.655 ----- RESID 31 (E): 1.456 -0.161 0.394 0.403 -0.581 -0.369 RESID 32 (W): -0.419 -0.421 0.247 0.729 -0.535 0.560 RESID 33 (L): -3.741 0.287 -0.704 0.163 0.193 -0.589 RESID 34 (S): -1.579 -0.139 -0.321 0.338 -0.007 -0.060 RESID 35 (A): -3.690 0.050 1.147 0.043 -0.520 0.019 RESID 36 (K): -0.379 -0.198 0.133 -1.274 -1.601 0.289 RESID 37 (L): -0.784 -0.294 -0.133 0.502 -0.216 0.082 RESID 38 (R): -1.840 -0.044 0.067 -0.245 0.435 -0.571 RESID 39 (S): -1.873 -0.029 -0.110 0.234 0.271 -0.256 RESID 40 (F): -2.618 0.237 -0.638 -0.640 2.533 0.664 RESID 41 (L): -0.642 0.442 -2.370 -1.544 0.842 -0.129 RESID 42 (P): ----- -0.019 0.039 -1.175 -0.376 ----- RESID 43 (T): 2.760 -0.104 0.349 0.832 0.414 -0.250 RESID 44 (M): 0.861 0.310 0.366 -0.569 1.483 0.814 RESID 45 (D): -1.380 -0.272 0.832 0.265 1.435 -0.402 RESID 46 (L): 2.280 -0.258 -1.126 -0.222 -0.412 0.680 RESID 47 (D): 2.005 0.058 -0.112 -1.036 0.643 -0.260 RESID 48 (C): 1.617 0.417 -0.648 -0.349 0.335 0.227 RESID 49 (S): -0.494 -0.001 -0.484 0.329 1.874 0.686 RESID 50 (Y): 0.259 -0.101 -1.356 1.445 1.115 -0.020 RESID 51 (E): 2.284 -0.295 0.013 0.783 0.275 -0.007 RESID 52 (P): ----- -0.157 -1.292 1.100 -0.867 ----- RESID 53 (S): -3.892 0.021 0.299 0.282 1.479 -0.617 RESID 54 (N): -1.385 0.040 -0.885 -0.638 0.494 -0.131 RESID 55 (P): ----- -0.098 -0.987 -0.486 0.361 ----- RESID 56 (E): 0.041 -0.324 0.067 0.278 -0.083 -0.824 RESID 57 (V): -0.086 -0.260 0.088 -0.276 0.216 0.100 RESID 58 (I): 0.063 -0.032 0.117 0.898 0.742 -0.440 RESID 59 (H): -2.273 -0.405 -0.127 -0.067 -0.206 -0.390 RESID 60 (R): -0.370 0.139 1.062 0.100 0.277 -0.270 RESID 61 (Q): 1.060 -0.014 0.123 0.396 -0.611 0.781 RESID 62 (L): -1.669 -0.191 0.540 1.125 0.296 0.340 RESID 63 (N): -0.717 0.559 1.064 0.158 0.229 -0.057 RESID 64 (R): 1.213 0.048 0.156 0.365 0.223 -0.037 RESID 65 (L): 0.755 -0.059 -0.269 0.757 0.874 0.201 RESID 66 (F): -1.795 -0.298 2.176 0.954 0.306 0.919 RESID 67 (A): -0.691 0.044 -0.559 -0.228 -0.536 -0.038 RESID 68 (Q): -1.362 -0.114 0.177 0.247 -1.004 -0.047 RESID 69 (G): 1.908 ----- 0.295 -1.460 ----- -0.526 RESID 70 (M): -3.099 -0.277 0.801 -0.468 -2.134 -0.418 RESID 71 (A): -0.848 -0.035 1.631 0.491 -0.129 0.089 RESID 72 (T): 0.817 -0.235 -1.566 -0.061 -0.092 -0.372 RESID 73 (W): -0.655 0.012 -0.881 -0.182 0.360 -0.184 RESID 74 (K): -1.940 -0.181 -0.332 0.186 0.166 0.441 RESID 75 (S): -0.546 -0.095 -0.580 0.042 -0.101 -0.446 RESID 76 (F): -2.689 -0.208 -0.935 0.321 -0.684 -0.065 RESID 77 (I): -0.450 -0.030 0.187 -2.924 -1.355 -0.364 RESID 78 (N): 0.035 -0.248 -0.739 1.370 0.604 0.526 RESID 79 (D): -2.627 0.089 -0.809 -0.180 -0.988 0.140 RESID 80 (L): 0.521 -0.250 -0.108 1.086 1.189 0.144 RESID 81 (C): -2.460 -0.214 -0.372 2.421 0.499 -0.056 RESID 82 (F): -6.528 0.196 1.347 -1.073 0.502 -0.326 RESID 83 (E): -1.566 -0.181 -0.324 0.161 0.138 0.511 RESID 84 (L): -1.558 0.274 -1.726 -2.682 -2.116 0.093 RESID 85 (D): -0.033 -0.447 -0.439 0.699 -4.962 -0.630 RESID 87 (P): ----- 0.081 1.051 -0.564 0.477 ----- RESID 88 (L): -4.064 -0.410 1.547 2.188 -1.066 0.020 RESID 91 (E): -1.591 -0.572 -0.712 1.828 1.419 -0.720 RESID 92 (I): -5.472 -0.148 2.041 0.982 0.025 -0.159 RESID 93 (P): ----- -0.342 -0.004 0.054 -0.340 ----- RESID 94 (L): -0.565 -0.141 1.004 0.689 1.316 0.316 RESID 95 (V): -0.815 -0.223 -0.028 1.698 -0.175 0.562 RESID 96 (S): -2.447 0.246 -0.343 0.140 1.155 -0.457 RESID 97 (I): -1.333 0.007 -0.822 0.970 0.900 -0.044 RESID 98 (W): -0.116 -0.327 0.296 3.160 1.081 0.691 RESID 99 (G): -4.349 ----- -2.852 -0.008 ----- -0.912 RESID 100 (P): ----- -0.370 0.230 0.563 -0.600 ----- DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 86 Average Difference: 0.558 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 97 Average Difference: 0.074 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 94 Average Difference: -0.007 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 94 Average Difference: -0.169 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 91 Average Difference: -0.117 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 86 Average Difference: -0.003 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.417 -0.007 RESID 2 (P): C 176.929 176.929 177.006 -0.077 RESID 2 (P): CA 63.141 63.141 63.616 -0.475 RESID 2 (P): CB 32.234 32.234 32.045 0.188 RESID 3 (L): N 121.746 121.746 117.883 3.863 RESID 3 (L): HA 4.277 4.277 4.638 -0.361 RESID 3 (L): C 177.789 177.789 176.761 1.028 RESID 3 (L): CA 55.367 55.367 54.786 0.581 RESID 3 (L): CB 42.157 42.157 42.146 0.011 RESID 3 (L): H 8.420 8.420 7.467 0.953 RESID 4 (G): N 109.400 109.400 110.421 -1.021 RESID 4 (G): C 174.208 174.208 174.199 0.009 RESID 4 (G): CA 45.255 45.255 44.845 0.410 RESID 4 (G): H 8.326 8.326 8.599 -0.273 RESID 5 (S): N 115.339 115.339 115.177 0.162 RESID 5 (S): HA 4.363 4.363 4.229 0.134 RESID 5 (S): C 174.549 174.549 174.474 0.075 RESID 5 (S): CA 58.443 58.443 58.554 -0.111 RESID 5 (S): CB 63.773 63.773 62.441 1.332 RESID 5 (S): H 8.098 8.098 8.493 -0.395 RESID 6 (M): N 121.404 121.404 120.915 0.489 RESID 6 (M): HA 4.427 4.427 4.408 0.019 RESID 6 (M): C 175.724 175.724 176.066 -0.342 RESID 6 (M): CA 55.612 55.612 55.741 -0.129 RESID 6 (M): CB 32.874 32.874 32.398 0.476 RESID 6 (M): H 8.326 8.326 8.581 -0.255 RESID 7 (D): N 120.769 120.769 118.207 2.562 RESID 7 (D): HA 4.517 4.517 5.019 -0.502 RESID 7 (D): C 176.111 176.111 176.645 -0.534 RESID 7 (D): CA 54.136 54.136 53.974 0.162 RESID 7 (D): CB 41.285 41.285 40.364 0.921 RESID 7 (D): H 8.114 8.114 8.278 -0.164 RESID 8 (A): N 123.543 123.543 122.216 1.327 RESID 8 (A): HA 4.059 4.059 4.210 -0.151 RESID 8 (A): C 178.788 178.788 178.281 0.507 RESID 8 (A): CA 53.931 53.931 54.657 -0.726 RESID 8 (A): CB 18.927 18.927 18.793 0.134 RESID 8 (A): H 8.248 8.248 7.477 0.771 RESID 9 (E): N 118.034 118.034 118.128 -0.094 RESID 9 (E): HA 4.126 4.126 3.963 0.163 RESID 9 (E): C 177.485 177.485 178.779 -1.294 RESID 9 (E): CA 57.840 57.840 59.183 -1.343 RESID 9 (E): CB 29.602 29.602 28.196 1.406 RESID 9 (E): H 8.255 8.255 8.472 -0.217 RESID 10 (S): N 115.260 115.260 115.507 -0.247 RESID 10 (S): HA 4.232 4.232 4.251 -0.019 RESID 10 (S): C 175.552 175.552 175.568 -0.016 RESID 10 (S): CA 60.015 60.015 61.003 -0.988 RESID 10 (S): CB 63.225 63.225 62.967 0.258 RESID 10 (S): H 7.992 7.992 7.834 0.158 RESID 11 (I): N 121.199 121.199 120.691 0.508 RESID 11 (I): HA 3.890 3.890 4.022 -0.132 RESID 11 (I): C 176.411 176.411 177.600 -1.189 RESID 11 (I): CA 62.750 62.750 63.442 -0.692 RESID 11 (I): CB 38.273 38.273 38.445 -0.172 RESID 11 (I): H 7.729 7.729 7.309 0.420 RESID 12 (R): N 121.248 121.248 118.318 2.930 RESID 12 (R): HA 4.113 4.113 4.344 -0.231 RESID 12 (R): C 176.970 176.970 175.941 1.029 RESID 12 (R): CA 57.077 57.077 55.956 1.121 RESID 12 (R): CB 30.496 30.496 31.125 -0.629 RESID 12 (R): H 7.853 7.853 8.090 -0.237 RESID 13 (L): N 120.701 120.701 118.548 2.153 RESID 13 (L): HA 4.218 4.218 3.986 0.232 RESID 13 (L): C 177.620 177.620 176.712 0.908 RESID 13 (L): CA 55.297 55.297 55.486 -0.189 RESID 13 (L): CB 42.174 42.174 40.871 1.303 RESID 13 (L): H 8.020 8.020 8.243 -0.223 RESID 16 (E): N 120.417 120.417 124.628 -4.211 RESID 16 (E): HA 4.125 4.125 3.958 0.167 RESID 16 (E): C 178.929 178.929 177.986 0.943 RESID 16 (E): CA 59.605 59.605 59.924 -0.319 RESID 16 (E): CB 29.391 29.391 29.491 -0.100 RESID 16 (E): H 8.465 8.465 8.949 -0.484 RESID 17 (N): N 118.855 118.855 118.723 0.132 RESID 17 (N): HA 4.619 4.619 4.554 0.065 RESID 17 (N): C 177.835 177.835 177.484 0.351 RESID 17 (N): CA 55.538 55.538 56.423 -0.885 RESID 17 (N): CB 38.211 38.211 38.643 -0.432 RESID 17 (N): H 8.428 8.428 8.869 -0.441 RESID 18 (L): N 123.972 123.972 119.709 4.263 RESID 18 (L): HA 4.220 4.220 4.274 -0.054 RESID 18 (L): C 178.248 178.248 178.996 -0.748 RESID 18 (L): CA 57.885 57.885 58.192 -0.307 RESID 18 (L): CB 41.697 41.697 41.634 0.063 RESID 18 (L): H 8.208 8.208 7.929 0.279 RESID 19 (W): N 119.362 119.362 121.523 -2.161 RESID 19 (W): HA 4.166 4.166 4.401 -0.235 RESID 19 (W): C 177.617 177.617 177.706 -0.089 RESID 19 (W): CA 60.896 60.896 60.645 0.251 RESID 19 (W): CB 29.427 29.427 29.774 -0.347 RESID 19 (W): H 8.316 8.316 7.461 0.855 RESID 20 (A): N 118.581 118.581 122.568 -3.987 RESID 20 (A): HA 4.050 4.050 4.014 0.036 RESID 20 (A): C 180.422 180.422 179.102 1.320 RESID 20 (A): CA 55.164 55.164 55.402 -0.238 RESID 20 (A): CB 18.040 18.040 17.917 0.123 RESID 20 (A): H 7.957 7.957 8.592 -0.635 RESID 21 (W): N 119.753 119.753 120.710 -0.957 RESID 21 (W): HA 3.893 3.893 4.257 -0.364 RESID 21 (W): C 177.494 177.494 177.757 -0.263 RESID 21 (W): CA 62.098 62.098 60.241 1.857 RESID 21 (W): CB 28.643 28.643 29.587 -0.944 RESID 21 (W): H 8.043 8.043 8.560 -0.517 RESID 22 (L): N 122.136 122.136 120.984 1.152 RESID 22 (L): HA 3.439 3.439 3.416 0.023 RESID 22 (L): C 178.075 178.075 178.694 -0.619 RESID 22 (L): CA 57.755 57.755 57.746 0.009 RESID 22 (L): CB 41.970 41.970 41.173 0.797 RESID 22 (L): H 8.553 8.553 8.118 0.435 RESID 23 (V): N 118.034 118.034 118.694 -0.660 RESID 23 (V): HA 3.313 3.313 3.217 0.096 RESID 23 (V): C 178.401 178.401 178.071 0.330 RESID 23 (V): CA 67.124 67.124 66.946 0.178 RESID 23 (V): CB 31.300 31.300 31.317 -0.017 RESID 23 (V): H 8.341 8.341 8.248 0.093 RESID 24 (R): N 120.377 120.377 118.390 1.987 RESID 24 (R): HA 3.814 3.814 3.916 -0.102 RESID 24 (R): C 179.205 179.205 178.779 0.426 RESID 24 (R): CA 60.104 60.104 59.488 0.616 RESID 24 (R): CB 30.036 30.036 30.106 -0.070 RESID 24 (R): H 7.856 7.856 8.150 -0.294 RESID 25 (L): N 121.668 121.668 121.024 0.644 RESID 25 (L): HA 3.663 3.663 3.908 -0.245 RESID 25 (L): C 179.943 179.943 179.024 0.919 RESID 25 (L): CA 58.048 58.048 57.521 0.527 RESID 25 (L): CB 41.028 41.028 40.888 0.140 RESID 25 (L): H 7.838 7.838 7.984 -0.146 RESID 26 (L): N 118.308 118.308 118.050 0.258 RESID 26 (L): HA 3.911 3.911 3.998 -0.087 RESID 26 (L): C 179.471 179.471 179.365 0.106 RESID 26 (L): CA 57.473 57.473 57.608 -0.135 RESID 26 (L): CB 41.029 41.029 40.732 0.297 RESID 26 (L): H 8.247 8.247 8.171 0.076 RESID 27 (S): N 115.768 115.768 114.413 1.355 RESID 27 (S): HA 4.020 4.020 4.217 -0.197 RESID 27 (S): C 174.990 174.990 174.828 0.162 RESID 27 (S): CA 61.755 61.755 61.194 0.561 RESID 27 (S): CB 62.755 62.755 62.648 0.107 RESID 27 (S): H 8.436 8.436 7.995 0.441 RESID 28 (K): N 117.644 117.644 118.827 -1.183 RESID 28 (K): HA 4.314 4.314 4.283 0.031 RESID 28 (K): C 175.979 175.979 176.201 -0.222 RESID 28 (K): CA 56.187 56.187 56.493 -0.306 RESID 28 (K): CB 32.791 32.791 32.493 0.298 RESID 28 (K): H 7.014 7.014 7.436 -0.422 RESID 29 (N): N 118.347 118.347 117.501 0.846 RESID 29 (N): HA 5.282 5.282 5.245 0.037 RESID 29 (N): C 171.835 171.835 173.447 -1.612 RESID 29 (N): CA 52.325 52.325 51.616 0.709 RESID 29 (N): CB 41.626 41.626 39.878 1.748 RESID 29 (N): H 7.611 7.611 7.697 -0.086 RESID 30 (P): HA 4.451 4.451 4.512 -0.061 RESID 30 (P): C 179.560 179.560 178.454 1.106 RESID 30 (P): CA 65.869 65.869 65.149 0.720 RESID 30 (P): CB 31.402 31.402 32.043 -0.641 RESID 31 (E): N 119.636 119.636 118.118 1.518 RESID 31 (E): HA 4.126 4.126 4.181 -0.055 RESID 31 (E): C 179.253 179.253 178.717 0.536 RESID 31 (E): CA 59.672 59.672 59.485 0.187 RESID 31 (E): CB 28.365 28.365 29.321 -0.956 RESID 31 (E): H 8.593 8.593 8.919 -0.326 RESID 32 (W): N 122.293 122.293 121.821 0.472 RESID 32 (W): HA 4.033 4.033 4.380 -0.347 RESID 32 (W): C 178.055 178.055 177.926 0.129 RESID 32 (W): CA 61.856 61.856 60.993 0.862 RESID 32 (W): CB 29.116 29.116 29.805 -0.689 RESID 32 (W): H 7.933 7.933 7.595 0.338 RESID 33 (L): N 117.409 117.409 121.200 -3.791 RESID 33 (L): HA 3.890 3.890 3.822 0.068 RESID 33 (L): C 177.934 177.934 178.732 -0.798 RESID 33 (L): CA 58.178 58.178 58.211 -0.033 RESID 33 (L): CB 41.558 41.558 41.401 0.157 RESID 33 (L): H 8.012 8.012 8.602 -0.590 RESID 34 (S): N 113.257 113.257 114.326 -1.069 RESID 34 (S): HA 3.975 3.975 4.037 -0.062 RESID 34 (S): C 176.363 176.363 176.602 -0.239 RESID 34 (S): CA 62.194 62.194 61.730 0.465 RESID 34 (S): CB 62.739 62.739 62.501 0.238 RESID 34 (S): H 8.335 8.335 8.277 0.058 RESID 35 (A): N 121.511 121.511 124.808 -3.297 RESID 35 (A): HA 3.957 3.957 3.963 -0.006 RESID 35 (A): C 180.728 180.728 179.667 1.061 RESID 35 (A): CA 54.889 54.889 54.957 -0.068 RESID 35 (A): CB 17.775 17.775 18.132 -0.357 RESID 35 (A): H 7.391 7.391 7.416 -0.025 RESID 36 (K): N 118.386 118.386 117.601 0.785 RESID 36 (K): HA 3.834 3.834 4.000 -0.166 RESID 36 (K): C 179.578 179.578 179.048 0.530 RESID 36 (K): CA 56.597 56.597 57.669 -1.072 RESID 36 (K): CB 30.483 30.483 31.827 -1.344 RESID 36 (K): H 7.823 7.823 7.339 0.484 RESID 37 (L): N 119.480 119.480 120.029 -0.549 RESID 37 (L): HA 3.890 3.890 4.150 -0.260 RESID 37 (L): C 178.529 178.529 178.876 -0.347 RESID 37 (L): CA 58.647 58.647 57.963 0.684 RESID 37 (L): CB 41.148 41.148 41.113 0.035 RESID 37 (L): H 8.725 8.725 8.432 0.293 RESID 38 (R): N 115.612 115.612 118.338 -2.726 RESID 38 (R): HA 3.997 3.997 4.066 -0.069 RESID 38 (R): C 177.661 177.661 178.076 -0.415 RESID 38 (R): CA 58.512 58.512 59.333 -0.821 RESID 38 (R): CB 29.935 29.935 29.911 0.024 RESID 38 (R): H 7.446 7.446 7.549 -0.103 RESID 39 (S): N 111.883 111.883 114.054 -2.171 RESID 39 (S): HA 4.160 4.160 4.145 0.015 RESID 39 (S): C 175.401 175.401 175.349 0.052 RESID 39 (S): CA 60.359 60.359 60.765 -0.406 RESID 39 (S): CB 63.228 63.228 62.771 0.457 RESID 39 (S): H 7.353 7.353 7.320 0.033 RESID 40 (F): N 117.136 117.136 118.318 -1.182 RESID 40 (F): HA 4.614 4.614 4.518 0.096 RESID 40 (F): C 175.852 175.852 175.554 0.298 RESID 40 (F): CA 59.710 59.710 59.867 -0.157 RESID 40 (F): CB 41.694 41.694 39.930 1.764 RESID 40 (F): H 7.792 7.792 7.558 0.234 RESID 41 (L): N 119.050 119.050 118.672 0.378 RESID 41 (L): HA 4.877 4.877 4.815 0.062 RESID 41 (L): C 174.510 174.510 176.152 -1.642 RESID 41 (L): CA 52.092 52.092 50.986 1.106 RESID 41 (L): CB 42.037 42.037 40.940 1.097 RESID 41 (L): H 8.114 8.114 8.094 0.020 RESID 42 (P): HA 4.302 4.302 4.551 -0.249 RESID 42 (P): C 177.620 177.620 177.261 0.359 RESID 42 (P): CA 63.771 63.771 64.229 -0.458 RESID 42 (P): CB 31.681 31.681 32.334 -0.653 RESID 43 (T): N 109.752 109.752 113.872 -4.120 RESID 43 (T): HA 4.256 4.256 4.407 -0.151 RESID 43 (T): C 174.467 174.467 173.372 1.095 RESID 43 (T): CA 61.657 61.657 61.259 0.398 RESID 43 (T): CB 69.450 69.450 68.425 1.025 RESID 43 (T): H 7.671 7.671 7.921 -0.250 RESID 44 (M): N 121.568 121.568 123.683 -2.115 RESID 44 (M): HA 4.363 4.363 4.400 -0.037 RESID 44 (M): C 175.373 175.373 175.391 -0.018 RESID 44 (M): CA 55.710 55.710 54.884 0.826 RESID 44 (M): CB 32.989 32.989 32.744 0.245 RESID 44 (M): H 8.037 8.037 7.609 0.428 RESID 45 (D): N 121.980 121.980 128.950 -6.970 RESID 45 (D): HA 4.521 4.521 4.795 -0.274 RESID 45 (D): C 176.022 176.022 175.845 0.177 RESID 45 (D): CA 54.371 54.371 53.355 1.016 RESID 45 (D): CB 41.147 41.147 40.552 0.595 RESID 45 (D): H 8.230 8.230 8.688 -0.458 RESID 46 (L): N 122.192 122.192 120.463 1.729 RESID 46 (L): HA 4.144 4.144 4.449 -0.305 RESID 46 (L): C 177.018 177.018 177.226 -0.208 RESID 46 (L): CA 55.913 55.913 55.576 0.337 RESID 46 (L): CB 42.176 42.176 42.098 0.078 RESID 46 (L): H 8.028 8.028 7.454 0.574 RESID 47 (D): N 120.573 120.573 119.225 1.348 RESID 47 (D): HA 4.525 4.525 4.382 0.143 RESID 47 (D): C 176.370 176.370 175.908 0.462 RESID 47 (D): CA 54.207 54.207 55.740 -1.534 RESID 47 (D): CB 41.154 41.154 40.761 0.393 RESID 47 (D): H 8.238 8.238 8.558 -0.320 RESID 48 (C): N 118.464 118.464 120.570 -2.106 RESID 48 (C): HA 4.429 4.429 4.587 -0.158 RESID 48 (C): C 174.340 174.340 174.161 0.179 RESID 48 (C): CA 58.513 58.513 58.399 0.114 RESID 48 (C): CB 27.953 27.953 28.454 -0.501 RESID 48 (C): H 8.068 8.068 7.534 0.534 RESID 49 (S): N 116.784 116.784 122.003 -5.219 RESID 49 (S): HA 4.302 4.302 4.254 0.048 RESID 49 (S): C 173.897 173.897 174.505 -0.608 RESID 49 (S): CA 58.718 58.718 57.639 1.079 RESID 49 (S): CB 63.636 63.636 62.285 1.351 RESID 49 (S): H 8.185 8.185 8.732 -0.547 RESID 50 (Y): N 120.886 120.886 124.088 -3.202 RESID 50 (Y): HA 4.512 4.512 4.324 0.188 RESID 50 (Y): C 174.818 174.818 176.002 -1.184 RESID 50 (Y): CA 57.486 57.486 58.935 -1.449 RESID 50 (Y): CB 38.796 38.796 38.169 0.628 RESID 50 (Y): H 7.776 7.776 7.448 0.328 RESID 51 (E): N 122.800 122.800 119.176 3.624 RESID 51 (E): HA 4.555 4.555 4.701 -0.146 RESID 51 (E): C 174.508 174.508 174.623 -0.115 RESID 51 (E): CA 53.928 53.928 53.113 0.815 RESID 51 (E): CB 30.225 30.225 31.790 -1.565 RESID 51 (E): H 8.026 8.026 8.039 -0.013 RESID 52 (P): HA 4.302 4.302 4.474 -0.172 RESID 52 (P): C 176.065 176.065 177.189 -1.124 RESID 52 (P): CA 63.684 63.684 62.444 1.240 RESID 52 (P): CB 31.563 31.563 32.375 -0.812 RESID 53 (S): N 110.611 110.611 115.129 -4.518 RESID 53 (S): HA 4.302 4.302 4.320 -0.018 RESID 53 (S): C 173.858 173.858 173.738 0.120 RESID 53 (S): CA 58.508 58.508 58.032 0.476 RESID 53 (S): CB 63.636 63.636 62.129 1.507 RESID 53 (S): H 7.934 7.934 8.440 -0.506 RESID 54 (N): N 121.155 121.155 122.482 -1.327 RESID 54 (N): HA 4.878 4.878 4.753 0.125 RESID 54 (N): C 174.167 174.167 175.070 -0.903 RESID 54 (N): CA 51.471 51.471 53.140 -1.669 RESID 54 (N): CB 39.004 39.004 39.063 -0.059 RESID 54 (N): H 7.666 7.666 7.816 -0.149 RESID 55 (P): HA 4.029 4.029 4.299 -0.270 RESID 55 (P): C 177.787 177.787 178.132 -0.345 RESID 55 (P): CA 65.586 65.586 65.676 -0.090 RESID 55 (P): CB 32.363 32.363 32.103 0.260 RESID 56 (E): N 117.292 117.292 117.652 -0.360 RESID 56 (E): HA 4.070 4.070 4.138 -0.067 RESID 56 (E): C 179.258 179.258 178.720 0.538 RESID 56 (E): CA 59.472 59.472 59.682 -0.210 RESID 56 (E): CB 29.124 29.124 28.312 0.812 RESID 56 (E): H 8.153 8.153 8.744 -0.591 RESID 57 (V): N 120.730 120.730 119.854 0.876 RESID 57 (V): HA 3.568 3.568 3.908 -0.340 RESID 57 (V): C 178.039 178.039 177.993 0.046 RESID 57 (V): CA 65.965 65.965 66.313 -0.348 RESID 57 (V): CB 31.985 31.985 31.748 0.237 RESID 57 (V): H 7.556 7.556 7.289 0.267 RESID 58 (I): N 119.892 119.892 119.930 -0.038 RESID 58 (I): HA 3.710 3.710 4.030 -0.320 RESID 58 (I): C 178.096 178.096 178.377 -0.281 RESID 58 (I): CA 65.212 65.212 63.927 1.285 RESID 58 (I): CB 37.318 37.318 36.322 0.997 RESID 58 (I): H 7.784 7.784 8.375 -0.591 RESID 59 (H): N 117.644 117.644 119.493 -1.849 RESID 59 (H): HA 4.147 4.147 4.558 -0.411 RESID 59 (H): C 177.576 177.576 178.047 -0.471 RESID 59 (H): CA 60.495 60.495 60.724 -0.229 RESID 59 (H): CB 30.279 30.279 30.330 -0.051 RESID 59 (H): H 8.350 8.350 8.253 0.097 RESID 60 (R): N 118.248 118.248 118.310 -0.062 RESID 60 (R): HA 4.046 4.046 4.284 -0.238 RESID 60 (R): C 179.642 179.642 178.989 0.653 RESID 60 (R): CA 59.946 59.946 58.315 1.631 RESID 60 (R): CB 30.307 30.307 29.623 0.684 RESID 60 (R): H 7.776 7.776 8.068 -0.292 RESID 61 (Q): N 119.475 119.475 119.464 0.011 RESID 61 (Q): HA 4.066 4.066 4.146 -0.080 RESID 61 (Q): C 178.650 178.650 178.616 0.034 RESID 61 (Q): CA 59.025 59.025 58.926 0.099 RESID 61 (Q): CB 28.152 28.152 28.870 -0.718 RESID 61 (Q): H 8.460 8.460 7.625 0.835 RESID 62 (L): N 117.882 117.882 119.139 -1.257 RESID 62 (L): HA 4.128 4.128 4.192 -0.064 RESID 62 (L): C 179.260 179.260 178.622 0.638 RESID 62 (L): CA 57.995 57.995 56.729 1.266 RESID 62 (L): CB 41.631 41.631 41.109 0.521 RESID 62 (L): H 8.742 8.742 8.653 0.089 RESID 63 (N): N 117.409 117.409 118.582 -1.173 RESID 63 (N): HA 4.230 4.230 4.417 -0.187 RESID 63 (N): C 178.050 178.050 177.832 0.218 RESID 63 (N): CA 56.665 56.665 56.140 0.525 RESID 63 (N): CB 38.678 38.678 38.642 0.036 RESID 63 (N): H 8.279 8.279 7.970 0.309 RESID 64 (R): N 119.753 119.753 118.991 0.762 RESID 64 (R): HA 4.042 4.042 4.092 -0.050 RESID 64 (R): C 178.914 178.914 178.710 0.204 RESID 64 (R): CA 58.860 58.860 58.587 0.273 RESID 64 (R): CB 29.769 29.769 29.730 0.039 RESID 64 (R): H 7.784 7.784 7.884 -0.100 RESID 65 (L): N 120.009 120.009 119.742 0.267 RESID 65 (L): HA 3.939 3.939 4.022 -0.083 RESID 65 (L): C 178.481 178.481 178.926 -0.445 RESID 65 (L): CA 58.307 58.307 57.529 0.778 RESID 65 (L): CB 42.457 42.457 41.662 0.795 RESID 65 (L): H 7.779 7.779 7.373 0.406 RESID 66 (F): N 118.503 118.503 119.727 -1.224 RESID 66 (F): HA 3.975 3.975 4.475 -0.500 RESID 66 (F): C 178.269 178.269 176.414 1.855 RESID 66 (F): CA 60.837 60.837 60.279 0.558 RESID 66 (F): CB 38.751 38.751 39.366 -0.615 RESID 66 (F): H 8.287 8.287 7.916 0.371 RESID 67 (A): N 119.206 119.206 120.218 -1.012 RESID 67 (A): HA 3.899 3.899 4.090 -0.191 RESID 67 (A): C 178.876 178.876 179.639 -0.763 RESID 67 (A): CA 53.658 53.658 54.169 -0.511 RESID 67 (A): CB 18.041 18.041 18.664 -0.623 RESID 67 (A): H 7.902 7.902 7.731 0.171 RESID 68 (Q): N 115.534 115.534 117.292 -1.758 RESID 68 (Q): HA 4.115 4.115 4.167 -0.052 RESID 68 (Q): C 177.274 177.274 176.749 0.525 RESID 68 (Q): CA 56.396 56.396 57.174 -0.778 RESID 68 (Q): CB 28.841 28.841 29.749 -0.908 RESID 68 (Q): H 7.572 7.572 7.869 -0.297 RESID 69 (G): N 106.861 106.861 104.438 2.423 RESID 69 (G): C 173.690 173.690 174.067 -0.377 RESID 69 (G): CA 43.887 43.887 44.462 -0.576 RESID 69 (G): H 7.486 7.486 7.968 -0.482 RESID 70 (M): N 119.355 119.355 121.501 -2.146 RESID 70 (M): HA 4.117 4.117 3.869 0.248 RESID 70 (M): C 177.743 177.743 176.868 0.875 RESID 70 (M): CA 57.396 57.396 58.606 -1.210 RESID 70 (M): CB 30.638 30.638 32.060 -1.422 RESID 70 (M): H 8.245 8.245 8.424 -0.179 RESID 71 (A): N 120.691 120.691 124.426 -3.735 RESID 71 (A): HA 4.063 4.063 4.134 -0.071 RESID 71 (A): C 181.027 181.027 179.694 1.333 RESID 71 (A): CA 55.642 55.642 55.036 0.606 RESID 71 (A): CB 17.565 17.565 17.602 -0.037 RESID 71 (A): H 8.624 8.624 8.280 0.344 RESID 72 (T): N 116.354 116.354 115.900 0.454 RESID 72 (T): HA 3.825 3.825 3.941 -0.116 RESID 72 (T): C 174.861 174.861 176.379 -1.518 RESID 72 (T): CA 66.992 66.992 66.654 0.338 RESID 72 (T): CB 68.355 68.355 68.507 -0.152 RESID 72 (T): H 7.525 7.525 7.828 -0.303 RESID 73 (W): N 122.292 122.292 122.455 -0.163 RESID 73 (W): HA 4.331 4.331 4.209 0.122 RESID 73 (W): C 176.757 176.757 177.519 -0.762 RESID 73 (W): CA 60.559 60.559 61.016 -0.457 RESID 73 (W): CB 30.356 30.356 29.904 0.453 RESID 73 (W): H 8.090 8.090 8.362 -0.272 RESID 74 (K): N 115.768 115.768 118.290 -2.522 RESID 74 (K): HA 3.739 3.739 3.906 -0.167 RESID 74 (K): C 178.957 178.957 179.448 -0.491 RESID 74 (K): CA 60.433 60.433 60.213 0.220 RESID 74 (K): CB 32.322 32.322 32.194 0.128 RESID 74 (K): H 9.001 9.001 8.140 0.861 RESID 75 (S): N 115.378 115.378 115.965 -0.587 RESID 75 (S): HA 4.211 4.211 4.310 -0.099 RESID 75 (S): C 175.465 175.465 176.174 -0.709 RESID 75 (S): CA 61.999 61.999 61.574 0.425 RESID 75 (S): CB 63.160 63.160 62.864 0.296 RESID 75 (S): H 7.604 7.604 8.370 -0.766 RESID 76 (F): N 121.707 121.707 124.169 -2.462 RESID 76 (F): HA 4.016 4.016 4.239 -0.223 RESID 76 (F): C 175.983 175.983 177.010 -1.027 RESID 76 (F): CA 61.482 61.482 61.523 -0.041 RESID 76 (F): CB 38.279 38.279 38.920 -0.641 RESID 76 (F): H 8.200 8.200 8.399 -0.199 RESID 77 (I): N 117.448 117.448 118.514 -1.066 RESID 77 (I): HA 3.331 3.331 3.451 -0.120 RESID 77 (I): C 177.919 177.919 177.895 0.024 RESID 77 (I): CA 60.494 60.494 63.764 -3.270 RESID 77 (I): CB 34.722 34.722 36.252 -1.530 RESID 77 (I): H 8.193 8.193 8.534 -0.341 RESID 78 (N): N 119.831 119.831 119.383 0.448 RESID 78 (N): HA 4.218 4.218 4.474 -0.256 RESID 78 (N): C 177.228 177.228 177.748 -0.520 RESID 78 (N): CA 57.791 57.791 56.484 1.307 RESID 78 (N): CB 39.304 39.304 38.674 0.630 RESID 78 (N): H 8.224 8.224 8.092 0.132 RESID 79 (D): N 119.402 119.402 121.510 -2.108 RESID 79 (D): HA 4.489 4.489 4.584 -0.095 RESID 79 (D): C 177.600 177.600 178.117 -0.517 RESID 79 (D): CA 57.575 57.575 56.952 0.623 RESID 79 (D): CB 39.917 39.917 40.907 -0.990 RESID 79 (D): H 8.028 8.028 8.307 -0.279 RESID 80 (L): N 122.293 122.293 121.726 0.567 RESID 80 (L): HA 3.488 3.488 3.679 -0.191 RESID 80 (L): C 178.561 178.561 178.347 0.214 RESID 80 (L): CA 59.332 59.332 58.383 0.949 RESID 80 (L): CB 42.380 42.380 41.267 1.113 RESID 80 (L): H 8.491 8.491 8.317 0.174 RESID 81 (C): N 114.479 114.479 115.555 -1.076 RESID 81 (C): HA 3.931 3.931 4.024 -0.093 RESID 81 (C): C 176.754 176.754 176.946 -0.192 RESID 81 (C): CA 63.543 63.543 62.282 1.260 RESID 81 (C): CB 26.657 26.657 27.117 -0.461 RESID 81 (C): H 8.169 8.169 8.197 -0.028 RESID 82 (F): N 115.964 115.964 122.284 -6.320 RESID 82 (F): HA 4.322 4.322 4.274 0.048 RESID 82 (F): C 178.485 178.485 176.819 1.666 RESID 82 (F): CA 60.876 60.876 61.032 -0.157 RESID 82 (F): CB 39.831 39.831 39.406 0.425 RESID 82 (F): H 7.863 7.863 7.529 0.334 RESID 83 (E): N 116.314 116.314 118.217 -1.903 RESID 83 (E): HA 4.045 4.045 3.958 0.087 RESID 83 (E): C 177.877 177.877 178.161 -0.284 RESID 83 (E): CA 58.745 58.745 58.747 -0.002 RESID 83 (E): CB 30.278 30.278 30.336 -0.058 RESID 83 (E): H 9.049 9.049 8.612 0.437 RESID 84 (L): N 116.042 116.042 117.725 -1.683 RESID 84 (L): HA 4.237 4.237 4.136 0.101 RESID 84 (L): C 175.868 175.868 176.877 -1.009 RESID 84 (L): CA 53.657 53.657 54.621 -0.964 RESID 84 (L): CB 40.104 40.104 42.216 -2.112 RESID 84 (L): H 7.713 7.713 7.603 0.110 RESID 85 (D): N 116.940 116.940 118.225 -1.285 RESID 85 (D): HA 4.250 4.250 4.307 -0.057 RESID 85 (D): C 174.424 174.424 175.089 -0.665 RESID 85 (D): CA 54.685 54.685 55.103 -0.418 RESID 85 (D): CB 38.821 38.821 39.694 -0.873 RESID 85 (D): H 7.164 7.164 7.774 -0.610 RESID 87 (P): HA 4.406 4.406 4.613 -0.207 RESID 87 (P): C 177.572 177.572 176.314 1.258 RESID 87 (P): CA 63.159 63.159 62.823 0.336 RESID 87 (P): CB 32.260 32.260 31.818 0.442 RESID 88 (L): N 122.410 122.410 124.461 -2.051 RESID 88 (L): HA 3.931 3.931 4.128 -0.197 RESID 88 (L): C 179.214 179.214 178.309 0.905 RESID 88 (L): CA 57.281 57.281 55.368 1.913 RESID 88 (L): CB 41.080 41.080 42.405 -1.325 RESID 88 (L): H 8.271 8.271 8.649 -0.378 RESID 91 (E): N 121.224 121.224 123.742 -2.518 RESID 91 (E): HA 3.537 3.537 4.098 -0.561 RESID 91 (E): C 176.926 176.926 177.764 -0.838 RESID 91 (E): CA 61.079 61.079 59.534 1.545 RESID 91 (E): CB 29.485 29.485 29.776 -0.291 RESID 91 (E): H 7.775 7.775 8.381 -0.606 RESID 92 (I): N 115.836 115.836 119.177 -3.341 RESID 92 (I): HA 3.910 3.910 4.036 -0.126 RESID 92 (I): C 177.704 177.704 176.046 1.658 RESID 92 (I): CA 66.030 66.030 64.391 1.639 RESID 92 (I): CB 34.451 34.451 34.834 -0.383 RESID 92 (I): H 8.259 8.259 8.435 -0.176 RESID 93 (P): HA 4.117 4.117 4.150 -0.033 RESID 93 (P): C 178.653 178.653 178.182 0.471 RESID 93 (P): CA 66.003 66.003 66.228 -0.225 RESID 93 (P): CB 31.136 31.136 31.121 0.015 RESID 94 (L): N 114.952 114.952 115.780 -0.828 RESID 94 (L): HA 4.126 4.126 4.329 -0.203 RESID 94 (L): C 180.119 180.119 179.617 0.502 RESID 94 (L): CA 57.785 57.785 57.698 0.087 RESID 94 (L): CB 42.760 42.760 41.365 1.395 RESID 94 (L): H 7.657 7.657 7.620 0.037 RESID 95 (V): N 119.986 119.986 118.964 1.022 RESID 95 (V): HA 4.008 4.008 4.245 -0.237 RESID 95 (V): C 177.559 177.559 177.816 -0.257 RESID 95 (V): CA 66.666 66.666 66.298 0.368 RESID 95 (V): CB 31.714 31.714 31.710 0.004 RESID 95 (V): H 8.873 8.873 8.023 0.850 RESID 96 (S): N 111.863 111.863 114.364 -2.501 RESID 96 (S): HA 4.598 4.598 4.331 0.267 RESID 96 (S): C 175.113 175.113 174.717 0.396 RESID 96 (S): CA 59.163 59.163 59.713 -0.550 RESID 96 (S): CB 63.552 63.552 63.150 0.402 RESID 96 (S): H 7.823 7.823 8.398 -0.575 RESID 97 (I): N 120.300 120.300 120.141 0.159 RESID 97 (I): HA 3.819 3.819 3.871 -0.052 RESID 97 (I): C 174.601 174.601 175.865 -1.264 RESID 97 (I): CA 63.804 63.804 61.751 2.054 RESID 97 (I): CB 39.059 39.059 38.611 0.447 RESID 97 (I): H 7.014 7.014 7.334 -0.320 RESID 98 (W): N 120.222 120.222 118.440 1.782 RESID 98 (W): HA 4.062 4.062 3.849 0.213 RESID 98 (W): C 176.502 176.502 175.073 1.429 RESID 98 (W): CA 57.790 57.790 56.822 0.968 RESID 98 (W): CB 28.963 28.963 26.399 2.564 RESID 98 (W): H 7.651 7.651 7.480 0.171 RESID 99 (G): N 109.003 109.003 109.672 -0.669 RESID 99 (G): C 170.846 170.846 172.152 -1.306 RESID 99 (G): CA 44.637 44.637 43.213 1.424 RESID 99 (G): H 7.240 7.240 6.657 0.583 RESID 100 (P): HA 4.299 4.299 4.384 -0.085 RESID 100 (P): C 176.200 176.200 175.590 0.610 RESID 100 (P): CA 63.004 63.004 62.665 0.339 RESID 100 (P): CB 31.808 31.808 33.207 -1.399 N HA C CA CB H RESID 3 (L): 3.863 -0.361 1.028 0.581 0.011 0.953 RESID 4 (G): -1.021 ----- 0.009 0.410 ----- -0.273 RESID 5 (S): 0.162 0.134 0.075 -0.111 1.332 -0.395 RESID 6 (M): 0.489 0.019 -0.342 -0.129 0.476 -0.255 RESID 7 (D): 2.562 -0.502 -0.534 0.162 0.921 -0.164 RESID 8 (A): 1.327 -0.151 0.507 -0.726 0.134 0.771 RESID 9 (E): -0.094 0.163 -1.294 -1.343 1.406 -0.217 RESID 10 (S): -0.247 -0.019 -0.016 -0.988 0.258 0.158 RESID 11 (I): 0.508 -0.132 -1.189 -0.692 -0.172 0.420 RESID 12 (R): 2.930 -0.231 1.029 1.121 -0.629 -0.237 RESID 13 (L): 2.153 0.232 0.908 -0.189 1.303 -0.223 RESID 16 (E): -4.211 0.167 0.943 -0.319 -0.100 -0.484 RESID 17 (N): 0.132 0.065 0.351 -0.885 -0.432 -0.441 RESID 18 (L): 4.263 -0.054 -0.748 -0.307 0.063 0.279 RESID 19 (W): -2.161 -0.235 -0.089 0.251 -0.347 0.855 RESID 20 (A): -3.987 0.036 1.320 -0.238 0.123 -0.635 RESID 21 (W): -0.957 -0.364 -0.263 1.857 -0.944 -0.517 RESID 22 (L): 1.152 0.023 -0.619 0.009 0.797 0.435 RESID 23 (V): -0.660 0.096 0.330 0.178 -0.017 0.093 RESID 24 (R): 1.987 -0.102 0.426 0.616 -0.070 -0.294 RESID 25 (L): 0.644 -0.245 0.919 0.527 0.140 -0.146 RESID 26 (L): 0.258 -0.087 0.106 -0.135 0.297 0.076 RESID 27 (S): 1.355 -0.197 0.162 0.561 0.107 0.441 RESID 28 (K): -1.183 0.031 -0.222 -0.306 0.298 -0.422 RESID 29 (N): 0.846 0.037 -1.612 0.709 1.748 -0.086 RESID 30 (P): ----- -0.061 1.106 0.720 -0.641 ----- RESID 31 (E): 1.518 -0.055 0.536 0.187 -0.956 -0.326 RESID 32 (W): 0.472 -0.347 0.129 0.862 -0.689 0.338 RESID 33 (L): -3.791 0.068 -0.798 -0.033 0.157 -0.590 RESID 34 (S): -1.069 -0.062 -0.239 0.465 0.238 0.058 RESID 35 (A): -3.297 -0.006 1.061 -0.068 -0.357 -0.025 RESID 36 (K): 0.785 -0.166 0.530 -1.072 -1.344 0.484 RESID 37 (L): -0.549 -0.260 -0.347 0.684 0.035 0.293 RESID 38 (R): -2.726 -0.069 -0.415 -0.821 0.024 -0.103 RESID 39 (S): -2.171 0.015 0.052 -0.406 0.457 0.033 RESID 40 (F): -1.182 0.096 0.298 -0.157 1.764 0.234 RESID 41 (L): 0.378 0.062 -1.642 1.106 1.097 0.020 RESID 42 (P): ----- -0.249 0.359 -0.458 -0.653 ----- RESID 43 (T): -4.120 -0.151 1.095 0.398 1.025 -0.250 RESID 44 (M): -2.115 -0.037 -0.018 0.826 0.245 0.428 RESID 45 (D): -6.970 -0.274 0.177 1.016 0.595 -0.458 RESID 46 (L): 1.729 -0.305 -0.208 0.337 0.078 0.574 RESID 47 (D): 1.348 0.143 0.462 -1.534 0.393 -0.320 RESID 48 (C): -2.106 -0.158 0.179 0.114 -0.501 0.534 RESID 49 (S): -5.219 0.048 -0.608 1.079 1.351 -0.547 RESID 50 (Y): -3.202 0.188 -1.184 -1.449 0.628 0.328 RESID 51 (E): 3.624 -0.146 -0.115 0.815 -1.565 -0.013 RESID 52 (P): ----- -0.172 -1.124 1.240 -0.812 ----- RESID 53 (S): -4.518 -0.018 0.120 0.476 1.507 -0.506 RESID 54 (N): -1.327 0.125 -0.903 -1.669 -0.059 -0.149 RESID 55 (P): ----- -0.270 -0.345 -0.090 0.260 ----- RESID 56 (E): -0.360 -0.067 0.538 -0.210 0.812 -0.591 RESID 57 (V): 0.876 -0.340 0.046 -0.348 0.237 0.267 RESID 58 (I): -0.038 -0.320 -0.281 1.285 0.997 -0.591 RESID 59 (H): -1.849 -0.411 -0.471 -0.229 -0.051 0.097 RESID 60 (R): -0.062 -0.238 0.653 1.631 0.684 -0.292 RESID 61 (Q): 0.011 -0.080 0.034 0.099 -0.718 0.835 RESID 62 (L): -1.257 -0.064 0.638 1.266 0.521 0.089 RESID 63 (N): -1.173 -0.187 0.218 0.525 0.036 0.309 RESID 64 (R): 0.762 -0.050 0.204 0.273 0.039 -0.100 RESID 65 (L): 0.267 -0.083 -0.445 0.778 0.795 0.406 RESID 66 (F): -1.224 -0.500 1.855 0.558 -0.615 0.371 RESID 67 (A): -1.012 -0.191 -0.763 -0.511 -0.623 0.171 RESID 68 (Q): -1.758 -0.052 0.525 -0.778 -0.908 -0.297 RESID 69 (G): 2.423 ----- -0.377 -0.576 ----- -0.482 RESID 70 (M): -2.146 0.248 0.875 -1.210 -1.422 -0.179 RESID 71 (A): -3.735 -0.071 1.333 0.606 -0.037 0.344 RESID 72 (T): 0.454 -0.116 -1.518 0.338 -0.152 -0.303 RESID 73 (W): -0.163 0.122 -0.762 -0.457 0.453 -0.272 RESID 74 (K): -2.522 -0.167 -0.491 0.220 0.128 0.861 RESID 75 (S): -0.587 -0.099 -0.709 0.425 0.296 -0.766 RESID 76 (F): -2.462 -0.223 -1.027 -0.041 -0.641 -0.199 RESID 77 (I): -1.066 -0.120 0.024 -3.270 -1.530 -0.341 RESID 78 (N): 0.448 -0.256 -0.520 1.307 0.630 0.132 RESID 79 (D): -2.108 -0.095 -0.517 0.623 -0.990 -0.279 RESID 80 (L): 0.567 -0.191 0.214 0.949 1.113 0.174 RESID 81 (C): -1.076 -0.093 -0.192 1.260 -0.461 -0.028 RESID 82 (F): -6.320 0.048 1.666 -0.157 0.425 0.334 RESID 83 (E): -1.903 0.087 -0.284 -0.002 -0.058 0.437 RESID 84 (L): -1.683 0.101 -1.009 -0.964 -2.112 0.110 RESID 85 (D): -1.285 -0.057 -0.665 -0.418 -0.873 -0.610 RESID 87 (P): ----- -0.207 1.258 0.336 0.442 ----- RESID 88 (L): -2.051 -0.197 0.905 1.913 -1.325 -0.378 RESID 91 (E): -2.518 -0.561 -0.838 1.545 -0.291 -0.606 RESID 92 (I): -3.341 -0.126 1.658 1.639 -0.383 -0.176 RESID 93 (P): ----- -0.033 0.471 -0.225 0.015 ----- RESID 94 (L): -0.828 -0.203 0.502 0.087 1.395 0.037 RESID 95 (V): 1.022 -0.237 -0.257 0.368 0.004 0.850 RESID 96 (S): -2.501 0.267 0.396 -0.550 0.402 -0.575 RESID 97 (I): 0.159 -0.052 -1.264 2.054 0.447 -0.320 RESID 98 (W): 1.782 0.213 1.429 0.968 2.564 0.171 RESID 99 (G): -0.669 ----- -1.306 1.424 ----- 0.583 RESID 100 (P): ----- -0.085 0.610 0.339 -1.399 ----- DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 86 Average Difference: 0.736 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 97 Average Difference: 0.086 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 94 Average Difference: -0.017 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 94 Average Difference: -0.166 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 91 Average Difference: -0.077 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 86 Average Difference: 0.012 +/- 0.414 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.682 -0.272 RESID 2 (P): C 176.929 176.929 176.245 0.684 RESID 2 (P): CA 63.141 63.141 63.004 0.137 RESID 2 (P): CB 32.234 32.234 31.925 0.309 RESID 3 (L): N 121.746 121.746 123.747 -2.001 RESID 3 (L): HA 4.277 4.277 4.599 -0.322 RESID 3 (L): C 177.789 177.789 177.214 0.575 RESID 3 (L): CA 55.367 55.367 54.511 0.856 RESID 3 (L): CB 42.157 42.157 42.768 -0.611 RESID 3 (L): H 8.420 8.420 8.544 -0.124 RESID 4 (G): N 109.400 109.400 109.844 -0.444 RESID 4 (G): C 174.208 174.208 174.378 -0.170 RESID 4 (G): CA 45.255 45.255 44.214 1.041 RESID 4 (G): H 8.326 8.326 7.947 0.379 RESID 5 (S): N 115.339 115.339 115.662 -0.323 RESID 5 (S): HA 4.363 4.363 4.251 0.112 RESID 5 (S): C 174.549 174.549 174.232 0.317 RESID 5 (S): CA 58.443 58.443 58.515 -0.072 RESID 5 (S): CB 63.773 63.773 63.488 0.285 RESID 5 (S): H 8.098 8.098 8.266 -0.168 RESID 6 (M): N 121.404 121.404 125.190 -3.786 RESID 6 (M): HA 4.427 4.427 4.299 0.128 RESID 6 (M): C 175.724 175.724 174.610 1.114 RESID 6 (M): CA 55.612 55.612 56.156 -0.544 RESID 6 (M): CB 32.874 32.874 31.721 1.153 RESID 6 (M): H 8.326 8.326 8.618 -0.292 RESID 7 (D): N 120.769 120.769 121.062 -0.293 RESID 7 (D): HA 4.517 4.517 4.826 -0.309 RESID 7 (D): C 176.111 176.111 175.640 0.471 RESID 7 (D): CA 54.136 54.136 54.678 -0.542 RESID 7 (D): CB 41.285 41.285 41.867 -0.582 RESID 7 (D): H 8.114 8.114 8.262 -0.148 RESID 8 (A): N 123.543 123.543 122.721 0.822 RESID 8 (A): HA 4.059 4.059 4.100 -0.041 RESID 8 (A): C 178.788 178.788 178.713 0.075 RESID 8 (A): CA 53.931 53.931 54.690 -0.759 RESID 8 (A): CB 18.927 18.927 18.399 0.528 RESID 8 (A): H 8.248 8.248 8.481 -0.233 RESID 9 (E): N 118.034 118.034 117.591 0.443 RESID 9 (E): HA 4.126 4.126 4.077 0.049 RESID 9 (E): C 177.485 177.485 178.937 -1.452 RESID 9 (E): CA 57.840 57.840 59.320 -1.480 RESID 9 (E): CB 29.602 29.602 28.546 1.056 RESID 9 (E): H 8.255 8.255 8.929 -0.674 RESID 10 (S): N 115.260 115.260 115.666 -0.406 RESID 10 (S): HA 4.232 4.232 4.310 -0.078 RESID 10 (S): C 175.552 175.552 175.644 -0.092 RESID 10 (S): CA 60.015 60.015 60.374 -0.359 RESID 10 (S): CB 63.225 63.225 63.023 0.202 RESID 10 (S): H 7.992 7.992 7.506 0.486 RESID 11 (I): N 121.199 121.199 120.127 1.072 RESID 11 (I): HA 3.890 3.890 4.042 -0.152 RESID 11 (I): C 176.411 176.411 176.813 -0.402 RESID 11 (I): CA 62.750 62.750 62.425 0.326 RESID 11 (I): CB 38.273 38.273 38.043 0.230 RESID 11 (I): H 7.729 7.729 7.550 0.179 RESID 12 (R): N 121.248 121.248 119.241 2.007 RESID 12 (R): HA 4.113 4.113 4.375 -0.262 RESID 12 (R): C 176.970 176.970 176.520 0.450 RESID 12 (R): CA 57.077 57.077 55.919 1.158 RESID 12 (R): CB 30.496 30.496 30.678 -0.182 RESID 12 (R): H 7.853 7.853 7.342 0.511 RESID 13 (L): N 120.701 120.701 118.382 2.319 RESID 13 (L): HA 4.218 4.218 4.182 0.036 RESID 13 (L): C 177.620 177.620 176.186 1.434 RESID 13 (L): CA 55.297 55.297 55.184 0.113 RESID 13 (L): CB 42.174 42.174 41.670 0.504 RESID 13 (L): H 8.020 8.020 8.119 -0.099 RESID 16 (E): N 120.417 120.417 122.972 -2.555 RESID 16 (E): HA 4.125 4.125 4.295 -0.170 RESID 16 (E): C 178.929 178.929 177.679 1.250 RESID 16 (E): CA 59.605 59.605 60.581 -0.976 RESID 16 (E): CB 29.391 29.391 29.949 -0.558 RESID 16 (E): H 8.465 8.465 8.827 -0.362 RESID 17 (N): N 118.855 118.855 118.051 0.804 RESID 17 (N): HA 4.619 4.619 4.587 0.032 RESID 17 (N): C 177.835 177.835 177.428 0.407 RESID 17 (N): CA 55.538 55.538 56.297 -0.759 RESID 17 (N): CB 38.211 38.211 37.576 0.635 RESID 17 (N): H 8.428 8.428 8.836 -0.408 RESID 18 (L): N 123.972 123.972 120.987 2.985 RESID 18 (L): HA 4.220 4.220 4.295 -0.075 RESID 18 (L): C 178.248 178.248 178.357 -0.109 RESID 18 (L): CA 57.885 57.885 57.802 0.083 RESID 18 (L): CB 41.697 41.697 40.846 0.851 RESID 18 (L): H 8.208 8.208 8.033 0.175 RESID 19 (W): N 119.362 119.362 121.691 -2.329 RESID 19 (W): HA 4.166 4.166 4.274 -0.108 RESID 19 (W): C 177.617 177.617 177.797 -0.180 RESID 19 (W): CA 60.896 60.896 60.376 0.520 RESID 19 (W): CB 29.427 29.427 30.045 -0.618 RESID 19 (W): H 8.316 8.316 7.872 0.444 RESID 20 (A): N 118.581 118.581 120.961 -2.380 RESID 20 (A): HA 4.050 4.050 3.899 0.151 RESID 20 (A): C 180.422 180.422 179.347 1.075 RESID 20 (A): CA 55.164 55.164 55.053 0.111 RESID 20 (A): CB 18.040 18.040 17.861 0.179 RESID 20 (A): H 7.957 7.957 8.464 -0.507 RESID 21 (W): N 119.753 119.753 121.417 -1.664 RESID 21 (W): HA 3.893 3.893 4.316 -0.423 RESID 21 (W): C 177.494 177.494 177.696 -0.202 RESID 21 (W): CA 62.098 62.098 61.387 0.711 RESID 21 (W): CB 28.643 28.643 29.763 -1.120 RESID 21 (W): H 8.043 8.043 8.022 0.021 RESID 22 (L): N 122.136 122.136 120.640 1.496 RESID 22 (L): HA 3.439 3.439 3.650 -0.211 RESID 22 (L): C 178.075 178.075 178.691 -0.616 RESID 22 (L): CA 57.755 57.755 58.183 -0.428 RESID 22 (L): CB 41.970 41.970 41.356 0.614 RESID 22 (L): H 8.553 8.553 8.518 0.035 RESID 23 (V): N 118.034 118.034 118.179 -0.145 RESID 23 (V): HA 3.313 3.313 3.224 0.089 RESID 23 (V): C 178.401 178.401 177.679 0.722 RESID 23 (V): CA 67.124 67.124 66.810 0.314 RESID 23 (V): CB 31.300 31.300 31.127 0.173 RESID 23 (V): H 8.341 8.341 8.277 0.064 RESID 24 (R): N 120.377 120.377 119.155 1.222 RESID 24 (R): HA 3.814 3.814 3.977 -0.163 RESID 24 (R): C 179.205 179.205 178.881 0.324 RESID 24 (R): CA 60.104 60.104 58.951 1.153 RESID 24 (R): CB 30.036 30.036 30.143 -0.107 RESID 24 (R): H 7.856 7.856 7.479 0.377 RESID 25 (L): N 121.668 121.668 122.035 -0.367 RESID 25 (L): HA 3.663 3.663 3.904 -0.241 RESID 25 (L): C 179.943 179.943 178.503 1.440 RESID 25 (L): CA 58.048 58.048 57.136 0.912 RESID 25 (L): CB 41.028 41.028 40.781 0.247 RESID 25 (L): H 7.838 7.838 8.249 -0.411 RESID 26 (L): N 118.308 118.308 118.309 -0.001 RESID 26 (L): HA 3.911 3.911 4.023 -0.112 RESID 26 (L): C 179.471 179.471 179.274 0.197 RESID 26 (L): CA 57.473 57.473 57.328 0.145 RESID 26 (L): CB 41.029 41.029 41.165 -0.136 RESID 26 (L): H 8.247 8.247 8.490 -0.243 RESID 27 (S): N 115.768 115.768 115.413 0.355 RESID 27 (S): HA 4.020 4.020 4.190 -0.170 RESID 27 (S): C 174.990 174.990 175.404 -0.414 RESID 27 (S): CA 61.755 61.755 61.298 0.457 RESID 27 (S): CB 62.755 62.755 62.801 -0.046 RESID 27 (S): H 8.436 8.436 8.331 0.105 RESID 28 (K): N 117.644 117.644 117.846 -0.202 RESID 28 (K): HA 4.314 4.314 4.342 -0.028 RESID 28 (K): C 175.979 175.979 176.769 -0.790 RESID 28 (K): CA 56.187 56.187 56.576 -0.389 RESID 28 (K): CB 32.791 32.791 32.855 -0.064 RESID 28 (K): H 7.014 7.014 7.301 -0.287 RESID 29 (N): N 118.347 118.347 117.042 1.305 RESID 29 (N): HA 5.282 5.282 5.310 -0.028 RESID 29 (N): C 171.835 171.835 173.817 -1.982 RESID 29 (N): CA 52.325 52.325 51.030 1.295 RESID 29 (N): CB 41.626 41.626 39.036 2.590 RESID 29 (N): H 7.611 7.611 7.856 -0.245 RESID 30 (P): HA 4.451 4.451 4.402 0.049 RESID 30 (P): C 179.560 179.560 178.570 0.990 RESID 30 (P): CA 65.869 65.869 65.062 0.807 RESID 30 (P): CB 31.402 31.402 32.110 -0.708 RESID 31 (E): N 119.636 119.636 118.869 0.767 RESID 31 (E): HA 4.126 4.126 4.135 -0.009 RESID 31 (E): C 179.253 179.253 178.676 0.577 RESID 31 (E): CA 59.672 59.672 59.497 0.175 RESID 31 (E): CB 28.365 28.365 29.079 -0.715 RESID 31 (E): H 8.593 8.593 8.677 -0.084 RESID 32 (W): N 122.293 122.293 122.094 0.199 RESID 32 (W): HA 4.033 4.033 4.428 -0.395 RESID 32 (W): C 178.055 178.055 177.965 0.090 RESID 32 (W): CA 61.856 61.856 60.679 1.177 RESID 32 (W): CB 29.116 29.116 29.897 -0.781 RESID 32 (W): H 7.933 7.933 7.636 0.297 RESID 33 (L): N 117.409 117.409 121.194 -3.785 RESID 33 (L): HA 3.890 3.890 3.702 0.188 RESID 33 (L): C 177.934 177.934 178.790 -0.856 RESID 33 (L): CA 58.178 58.178 58.090 0.088 RESID 33 (L): CB 41.558 41.558 41.422 0.136 RESID 33 (L): H 8.012 8.012 8.207 -0.195 RESID 34 (S): N 113.257 113.257 114.664 -1.407 RESID 34 (S): HA 3.975 3.975 4.055 -0.080 RESID 34 (S): C 176.363 176.363 176.589 -0.226 RESID 34 (S): CA 62.194 62.194 61.824 0.370 RESID 34 (S): CB 62.739 62.739 62.596 0.143 RESID 34 (S): H 8.335 8.335 8.488 -0.153 RESID 35 (A): N 121.511 121.511 124.752 -3.241 RESID 35 (A): HA 3.957 3.957 3.971 -0.014 RESID 35 (A): C 180.728 180.728 179.668 1.060 RESID 35 (A): CA 54.889 54.889 54.975 -0.086 RESID 35 (A): CB 17.775 17.775 18.165 -0.390 RESID 35 (A): H 7.391 7.391 7.460 -0.069 RESID 36 (K): N 118.386 118.386 117.755 0.631 RESID 36 (K): HA 3.834 3.834 4.036 -0.202 RESID 36 (K): C 179.578 179.578 179.115 0.463 RESID 36 (K): CA 56.597 56.597 58.060 -1.463 RESID 36 (K): CB 30.483 30.483 32.006 -1.523 RESID 36 (K): H 7.823 7.823 7.350 0.473 RESID 37 (L): N 119.480 119.480 119.487 -0.007 RESID 37 (L): HA 3.890 3.890 4.093 -0.203 RESID 37 (L): C 178.529 178.529 178.894 -0.365 RESID 37 (L): CA 58.647 58.647 58.260 0.387 RESID 37 (L): CB 41.148 41.148 41.228 -0.080 RESID 37 (L): H 8.725 8.725 8.440 0.285 RESID 38 (R): N 115.612 115.612 117.574 -1.962 RESID 38 (R): HA 3.997 3.997 3.995 0.002 RESID 38 (R): C 177.661 177.661 178.102 -0.441 RESID 38 (R): CA 58.512 58.512 59.378 -0.866 RESID 38 (R): CB 29.935 29.935 29.885 0.050 RESID 38 (R): H 7.446 7.446 7.805 -0.359 RESID 39 (S): N 111.883 111.883 113.118 -1.235 RESID 39 (S): HA 4.160 4.160 4.227 -0.067 RESID 39 (S): C 175.401 175.401 175.835 -0.434 RESID 39 (S): CA 60.359 60.359 60.075 0.284 RESID 39 (S): CB 63.228 63.228 63.159 0.069 RESID 39 (S): H 7.353 7.353 7.456 -0.103 RESID 40 (F): N 117.136 117.136 119.527 -2.391 RESID 40 (F): HA 4.614 4.614 4.388 0.226 RESID 40 (F): C 175.852 175.852 176.114 -0.262 RESID 40 (F): CA 59.710 59.710 60.904 -1.194 RESID 40 (F): CB 41.694 41.694 39.610 2.084 RESID 40 (F): H 7.792 7.792 7.570 0.222 RESID 41 (L): N 119.050 119.050 118.215 0.835 RESID 41 (L): HA 4.877 4.877 4.790 0.087 RESID 41 (L): C 174.510 174.510 175.775 -1.265 RESID 41 (L): CA 52.092 52.092 51.327 0.765 RESID 41 (L): CB 42.037 42.037 40.990 1.047 RESID 41 (L): H 8.114 8.114 8.167 -0.053 RESID 42 (P): HA 4.302 4.302 4.537 -0.235 RESID 42 (P): C 177.620 177.620 177.077 0.543 RESID 42 (P): CA 63.771 63.771 63.993 -0.222 RESID 42 (P): CB 31.681 31.681 32.053 -0.372 RESID 43 (T): N 109.752 109.752 107.610 2.142 RESID 43 (T): HA 4.256 4.256 4.432 -0.176 RESID 43 (T): C 174.467 174.467 174.548 -0.081 RESID 43 (T): CA 61.657 61.657 60.065 1.592 RESID 43 (T): CB 69.450 69.450 69.015 0.435 RESID 43 (T): H 7.671 7.671 7.590 0.081 RESID 44 (M): N 121.568 121.568 124.742 -3.174 RESID 44 (M): HA 4.363 4.363 4.392 -0.029 RESID 44 (M): C 175.373 175.373 175.504 -0.131 RESID 44 (M): CA 55.710 55.710 55.377 0.333 RESID 44 (M): CB 32.989 32.989 32.505 0.484 RESID 44 (M): H 8.037 8.037 7.506 0.531 RESID 45 (D): N 121.980 121.980 128.152 -6.172 RESID 45 (D): HA 4.521 4.521 4.798 -0.277 RESID 45 (D): C 176.022 176.022 175.652 0.370 RESID 45 (D): CA 54.371 54.371 52.859 1.512 RESID 45 (D): CB 41.147 41.147 39.926 1.220 RESID 45 (D): H 8.230 8.230 8.615 -0.385 RESID 46 (L): N 122.192 122.192 118.412 3.780 RESID 46 (L): HA 4.144 4.144 4.429 -0.285 RESID 46 (L): C 177.018 177.018 177.054 -0.036 RESID 46 (L): CA 55.913 55.913 55.461 0.452 RESID 46 (L): CB 42.176 42.176 41.361 0.815 RESID 46 (L): H 8.028 8.028 8.078 -0.050 RESID 47 (D): N 120.573 120.573 118.525 2.048 RESID 47 (D): HA 4.525 4.525 4.470 0.055 RESID 47 (D): C 176.370 176.370 176.636 -0.266 RESID 47 (D): CA 54.207 54.207 54.929 -0.722 RESID 47 (D): CB 41.154 41.154 40.934 0.220 RESID 47 (D): H 8.238 8.238 8.451 -0.213 RESID 48 (C): N 118.464 118.464 120.157 -1.693 RESID 48 (C): HA 4.429 4.429 4.742 -0.313 RESID 48 (C): C 174.340 174.340 174.503 -0.163 RESID 48 (C): CA 58.513 58.513 57.173 1.340 RESID 48 (C): CB 27.953 27.953 26.378 1.575 RESID 48 (C): H 8.068 8.068 7.381 0.687 RESID 49 (S): N 116.784 116.784 122.037 -5.253 RESID 49 (S): HA 4.302 4.302 4.438 -0.136 RESID 49 (S): C 173.897 173.897 174.421 -0.524 RESID 49 (S): CA 58.718 58.718 57.332 1.386 RESID 49 (S): CB 63.636 63.636 61.790 1.846 RESID 49 (S): H 8.185 8.185 8.196 -0.011 RESID 50 (Y): N 120.886 120.886 121.526 -0.640 RESID 50 (Y): HA 4.512 4.512 4.566 -0.054 RESID 50 (Y): C 174.818 174.818 175.799 -0.981 RESID 50 (Y): CA 57.486 57.486 57.922 -0.436 RESID 50 (Y): CB 38.796 38.796 38.502 0.294 RESID 50 (Y): H 7.776 7.776 7.389 0.387 RESID 51 (E): N 122.800 122.800 118.733 4.067 RESID 51 (E): HA 4.555 4.555 4.783 -0.228 RESID 51 (E): C 174.508 174.508 173.896 0.612 RESID 51 (E): CA 53.928 53.928 52.964 0.965 RESID 51 (E): CB 30.225 30.225 32.121 -1.896 RESID 51 (E): H 8.026 8.026 7.659 0.367 RESID 52 (P): HA 4.302 4.302 4.460 -0.158 RESID 52 (P): C 176.065 176.065 177.575 -1.510 RESID 52 (P): CA 63.684 63.684 62.868 0.816 RESID 52 (P): CB 31.563 31.563 32.127 -0.564 RESID 53 (S): N 110.611 110.611 115.786 -5.175 RESID 53 (S): HA 4.302 4.302 4.395 -0.093 RESID 53 (S): C 173.858 173.858 173.741 0.117 RESID 53 (S): CA 58.508 58.508 58.220 0.288 RESID 53 (S): CB 63.636 63.636 61.155 2.481 RESID 53 (S): H 7.934 7.934 8.607 -0.673 RESID 54 (N): N 121.155 121.155 122.369 -1.214 RESID 54 (N): HA 4.878 4.878 4.800 0.078 RESID 54 (N): C 174.167 174.167 175.251 -1.084 RESID 54 (N): CA 51.471 51.471 52.708 -1.237 RESID 54 (N): CB 39.004 39.004 38.478 0.526 RESID 54 (N): H 7.666 7.666 7.695 -0.029 RESID 55 (P): HA 4.029 4.029 4.183 -0.154 RESID 55 (P): C 177.787 177.787 178.695 -0.908 RESID 55 (P): CA 65.586 65.586 66.166 -0.580 RESID 55 (P): CB 32.363 32.363 32.032 0.331 RESID 56 (E): N 117.292 117.292 116.930 0.362 RESID 56 (E): HA 4.070 4.070 4.313 -0.243 RESID 56 (E): C 179.258 179.258 178.813 0.445 RESID 56 (E): CA 59.472 59.472 59.457 0.015 RESID 56 (E): CB 29.124 29.124 28.992 0.132 RESID 56 (E): H 8.153 8.153 8.734 -0.581 RESID 57 (V): N 120.730 120.730 120.756 -0.026 RESID 57 (V): HA 3.568 3.568 3.953 -0.385 RESID 57 (V): C 178.039 178.039 178.444 -0.405 RESID 57 (V): CA 65.965 65.965 65.977 -0.012 RESID 57 (V): CB 31.985 31.985 31.433 0.552 RESID 57 (V): H 7.556 7.556 7.387 0.169 RESID 58 (I): N 119.892 119.892 119.732 0.160 RESID 58 (I): HA 3.710 3.710 4.101 -0.391 RESID 58 (I): C 178.096 178.096 178.729 -0.633 RESID 58 (I): CA 65.212 65.212 64.065 1.147 RESID 58 (I): CB 37.318 37.318 36.349 0.969 RESID 58 (I): H 7.784 7.784 8.591 -0.807 RESID 59 (H): N 117.644 117.644 120.369 -2.725 RESID 59 (H): HA 4.147 4.147 4.710 -0.563 RESID 59 (H): C 177.576 177.576 178.050 -0.474 RESID 59 (H): CA 60.495 60.495 61.018 -0.523 RESID 59 (H): CB 30.279 30.279 30.474 -0.195 RESID 59 (H): H 8.350 8.350 8.597 -0.247 RESID 60 (R): N 118.248 118.248 118.087 0.161 RESID 60 (R): HA 4.046 4.046 4.124 -0.078 RESID 60 (R): C 179.642 179.642 178.861 0.781 RESID 60 (R): CA 59.946 59.946 59.011 0.935 RESID 60 (R): CB 30.307 30.307 29.166 1.141 RESID 60 (R): H 7.776 7.776 8.102 -0.326 RESID 61 (Q): N 119.475 119.475 119.063 0.412 RESID 61 (Q): HA 4.066 4.066 4.118 -0.052 RESID 61 (Q): C 178.650 178.650 178.646 0.004 RESID 61 (Q): CA 59.025 59.025 59.030 -0.005 RESID 61 (Q): CB 28.152 28.152 28.558 -0.406 RESID 61 (Q): H 8.460 8.460 7.567 0.893 RESID 62 (L): N 117.882 117.882 119.233 -1.351 RESID 62 (L): HA 4.128 4.128 4.207 -0.079 RESID 62 (L): C 179.260 179.260 179.035 0.225 RESID 62 (L): CA 57.995 57.995 56.932 1.063 RESID 62 (L): CB 41.631 41.631 41.399 0.232 RESID 62 (L): H 8.742 8.742 8.558 0.184 RESID 63 (N): N 117.409 117.409 118.085 -0.676 RESID 63 (N): HA 4.230 4.230 4.224 0.006 RESID 63 (N): C 178.050 178.050 177.657 0.393 RESID 63 (N): CA 56.665 56.665 55.916 0.749 RESID 63 (N): CB 38.678 38.678 38.403 0.275 RESID 63 (N): H 8.279 8.279 8.288 -0.009 RESID 64 (R): N 119.753 119.753 119.194 0.559 RESID 64 (R): HA 4.042 4.042 4.092 -0.050 RESID 64 (R): C 178.914 178.914 178.702 0.212 RESID 64 (R): CA 58.860 58.860 58.410 0.450 RESID 64 (R): CB 29.769 29.769 29.842 -0.073 RESID 64 (R): H 7.784 7.784 7.918 -0.134 RESID 65 (L): N 120.009 120.009 118.769 1.240 RESID 65 (L): HA 3.939 3.939 4.010 -0.071 RESID 65 (L): C 178.481 178.481 178.721 -0.240 RESID 65 (L): CA 58.307 58.307 57.437 0.870 RESID 65 (L): CB 42.457 42.457 41.569 0.888 RESID 65 (L): H 7.779 7.779 7.335 0.444 RESID 66 (F): N 118.503 118.503 120.223 -1.720 RESID 66 (F): HA 3.975 3.975 4.586 -0.611 RESID 66 (F): C 178.269 178.269 177.002 1.267 RESID 66 (F): CA 60.837 60.837 59.911 0.926 RESID 66 (F): CB 38.751 38.751 39.330 -0.579 RESID 66 (F): H 8.287 8.287 7.721 0.566 RESID 67 (A): N 119.206 119.206 120.768 -1.562 RESID 67 (A): HA 3.899 3.899 4.181 -0.282 RESID 67 (A): C 178.876 178.876 178.296 0.580 RESID 67 (A): CA 53.658 53.658 53.862 -0.204 RESID 67 (A): CB 18.041 18.041 18.797 -0.756 RESID 67 (A): H 7.902 7.902 7.752 0.150 RESID 68 (Q): N 115.534 115.534 117.069 -1.535 RESID 68 (Q): HA 4.115 4.115 4.305 -0.190 RESID 68 (Q): C 177.274 177.274 176.893 0.381 RESID 68 (Q): CA 56.396 56.396 55.920 0.476 RESID 68 (Q): CB 28.841 28.841 29.855 -1.014 RESID 68 (Q): H 7.572 7.572 7.628 -0.056 RESID 69 (G): N 106.861 106.861 104.613 2.248 RESID 69 (G): C 173.690 173.690 172.775 0.915 RESID 69 (G): CA 43.887 43.887 44.905 -1.018 RESID 69 (G): H 7.486 7.486 7.588 -0.102 RESID 70 (M): N 119.355 119.355 121.816 -2.461 RESID 70 (M): HA 4.117 4.117 3.458 0.659 RESID 70 (M): C 177.743 177.743 176.771 0.972 RESID 70 (M): CA 57.396 57.396 58.092 -0.696 RESID 70 (M): CB 30.638 30.638 32.489 -1.851 RESID 70 (M): H 8.245 8.245 8.492 -0.247 RESID 71 (A): N 120.691 120.691 119.940 0.751 RESID 71 (A): HA 4.063 4.063 4.155 -0.092 RESID 71 (A): C 181.027 181.027 179.370 1.657 RESID 71 (A): CA 55.642 55.642 54.559 1.083 RESID 71 (A): CB 17.565 17.565 18.120 -0.555 RESID 71 (A): H 8.624 8.624 8.408 0.216 RESID 72 (T): N 116.354 116.354 116.024 0.330 RESID 72 (T): HA 3.825 3.825 4.013 -0.188 RESID 72 (T): C 174.861 174.861 176.254 -1.393 RESID 72 (T): CA 66.992 66.992 66.909 0.083 RESID 72 (T): CB 68.355 68.355 68.452 -0.097 RESID 72 (T): H 7.525 7.525 7.761 -0.236 RESID 73 (W): N 122.292 122.292 123.260 -0.968 RESID 73 (W): HA 4.331 4.331 4.124 0.207 RESID 73 (W): C 176.757 176.757 177.577 -0.820 RESID 73 (W): CA 60.559 60.559 61.335 -0.776 RESID 73 (W): CB 30.356 30.356 29.545 0.811 RESID 73 (W): H 8.090 8.090 8.349 -0.259 RESID 74 (K): N 115.768 115.768 118.020 -2.252 RESID 74 (K): HA 3.739 3.739 3.820 -0.081 RESID 74 (K): C 178.957 178.957 179.392 -0.435 RESID 74 (K): CA 60.433 60.433 60.072 0.361 RESID 74 (K): CB 32.322 32.322 32.201 0.121 RESID 74 (K): H 9.001 9.001 7.736 1.265 RESID 75 (S): N 115.378 115.378 115.950 -0.572 RESID 75 (S): HA 4.211 4.211 4.205 0.006 RESID 75 (S): C 175.465 175.465 176.065 -0.600 RESID 75 (S): CA 61.999 61.999 62.322 -0.322 RESID 75 (S): CB 63.160 63.160 63.194 -0.034 RESID 75 (S): H 7.604 7.604 8.515 -0.911 RESID 76 (F): N 121.707 121.707 123.402 -1.695 RESID 76 (F): HA 4.016 4.016 4.067 -0.051 RESID 76 (F): C 175.983 175.983 176.846 -0.863 RESID 76 (F): CA 61.482 61.482 61.295 0.187 RESID 76 (F): CB 38.279 38.279 38.855 -0.576 RESID 76 (F): H 8.200 8.200 8.323 -0.123 RESID 77 (I): N 117.448 117.448 118.516 -1.068 RESID 77 (I): HA 3.331 3.331 3.446 -0.115 RESID 77 (I): C 177.919 177.919 177.839 0.080 RESID 77 (I): CA 60.494 60.494 63.513 -3.019 RESID 77 (I): CB 34.722 34.722 36.017 -1.295 RESID 77 (I): H 8.193 8.193 8.530 -0.337 RESID 78 (N): N 119.831 119.831 120.268 -0.437 RESID 78 (N): HA 4.218 4.218 4.456 -0.238 RESID 78 (N): C 177.228 177.228 178.012 -0.784 RESID 78 (N): CA 57.791 57.791 56.848 0.943 RESID 78 (N): CB 39.304 39.304 38.512 0.792 RESID 78 (N): H 8.224 8.224 7.814 0.410 RESID 79 (D): N 119.402 119.402 122.249 -2.847 RESID 79 (D): HA 4.489 4.489 4.470 0.019 RESID 79 (D): C 177.600 177.600 178.448 -0.848 RESID 79 (D): CA 57.575 57.575 57.928 -0.353 RESID 79 (D): CB 39.917 39.917 40.741 -0.824 RESID 79 (D): H 8.028 8.028 8.028 0.000 RESID 80 (L): N 122.293 122.293 121.765 0.528 RESID 80 (L): HA 3.488 3.488 3.537 -0.049 RESID 80 (L): C 178.561 178.561 177.693 0.868 RESID 80 (L): CA 59.332 59.332 58.306 1.026 RESID 80 (L): CB 42.380 42.380 41.288 1.092 RESID 80 (L): H 8.491 8.491 8.218 0.273 RESID 81 (C): N 114.479 114.479 116.857 -2.378 RESID 81 (C): HA 3.931 3.931 4.154 -0.223 RESID 81 (C): C 176.754 176.754 177.045 -0.291 RESID 81 (C): CA 63.543 63.543 61.050 2.494 RESID 81 (C): CB 26.657 26.657 26.201 0.456 RESID 81 (C): H 8.169 8.169 8.183 -0.014 RESID 82 (F): N 115.964 115.964 122.455 -6.491 RESID 82 (F): HA 4.322 4.322 4.154 0.168 RESID 82 (F): C 178.485 178.485 177.024 1.461 RESID 82 (F): CA 60.876 60.876 61.828 -0.952 RESID 82 (F): CB 39.831 39.831 39.445 0.386 RESID 82 (F): H 7.863 7.863 8.284 -0.421 RESID 83 (E): N 116.314 116.314 117.595 -1.281 RESID 83 (E): HA 4.045 4.045 4.192 -0.147 RESID 83 (E): C 177.877 177.877 177.741 0.136 RESID 83 (E): CA 58.745 58.745 58.417 0.328 RESID 83 (E): CB 30.278 30.278 30.289 -0.011 RESID 83 (E): H 9.049 9.049 8.591 0.458 RESID 84 (L): N 116.042 116.042 118.490 -2.448 RESID 84 (L): HA 4.237 4.237 4.024 0.213 RESID 84 (L): C 175.868 175.868 177.612 -1.744 RESID 84 (L): CA 53.657 53.657 56.299 -2.642 RESID 84 (L): CB 40.104 40.104 42.594 -2.490 RESID 84 (L): H 7.713 7.713 7.395 0.318 RESID 85 (D): N 116.940 116.940 116.956 -0.016 RESID 85 (D): HA 4.250 4.250 4.574 -0.324 RESID 85 (D): C 174.424 174.424 174.620 -0.196 RESID 85 (D): CA 54.685 54.685 54.026 0.659 RESID 85 (D): CB 38.821 38.821 43.259 -4.438 RESID 85 (D): H 7.164 7.164 7.841 -0.677 RESID 87 (P): HA 4.406 4.406 4.381 0.025 RESID 87 (P): C 177.572 177.572 176.732 0.840 RESID 87 (P): CA 63.159 63.159 63.608 -0.449 RESID 87 (P): CB 32.260 32.260 32.096 0.164 RESID 88 (L): N 122.410 122.410 126.593 -4.183 RESID 88 (L): HA 3.931 3.931 4.299 -0.368 RESID 88 (L): C 179.214 179.214 177.736 1.478 RESID 88 (L): CA 57.281 57.281 55.342 1.939 RESID 88 (L): CB 41.080 41.080 42.082 -1.002 RESID 88 (L): H 8.271 8.271 8.438 -0.167 RESID 91 (E): N 121.224 121.224 121.544 -0.320 RESID 91 (E): HA 3.537 3.537 4.048 -0.511 RESID 91 (E): C 176.926 176.926 177.864 -0.938 RESID 91 (E): CA 61.079 61.079 59.487 1.592 RESID 91 (E): CB 29.485 29.485 27.879 1.606 RESID 91 (E): H 7.775 7.775 8.562 -0.787 RESID 92 (I): N 115.836 115.836 120.810 -4.974 RESID 92 (I): HA 3.910 3.910 4.040 -0.130 RESID 92 (I): C 177.704 177.704 175.787 1.917 RESID 92 (I): CA 66.030 66.030 64.816 1.214 RESID 92 (I): CB 34.451 34.451 34.752 -0.301 RESID 92 (I): H 8.259 8.259 8.405 -0.146 RESID 93 (P): HA 4.117 4.117 4.209 -0.092 RESID 93 (P): C 178.653 178.653 178.642 0.011 RESID 93 (P): CA 66.003 66.003 66.253 -0.250 RESID 93 (P): CB 31.136 31.136 31.070 0.066 RESID 94 (L): N 114.952 114.952 115.007 -0.055 RESID 94 (L): HA 4.126 4.126 4.297 -0.171 RESID 94 (L): C 180.119 180.119 179.699 0.420 RESID 94 (L): CA 57.785 57.785 57.505 0.280 RESID 94 (L): CB 42.760 42.760 41.175 1.585 RESID 94 (L): H 7.657 7.657 7.344 0.313 RESID 95 (V): N 119.986 119.986 118.840 1.146 RESID 95 (V): HA 4.008 4.008 4.311 -0.303 RESID 95 (V): C 177.559 177.559 178.039 -0.480 RESID 95 (V): CA 66.666 66.666 66.234 0.432 RESID 95 (V): CB 31.714 31.714 31.633 0.081 RESID 95 (V): H 8.873 8.873 8.149 0.724 RESID 96 (S): N 111.863 111.863 113.854 -1.991 RESID 96 (S): HA 4.598 4.598 4.456 0.142 RESID 96 (S): C 175.113 175.113 175.860 -0.747 RESID 96 (S): CA 59.163 59.163 58.126 1.037 RESID 96 (S): CB 63.552 63.552 62.750 0.802 RESID 96 (S): H 7.823 7.823 8.254 -0.431 RESID 97 (I): N 120.300 120.300 121.996 -1.696 RESID 97 (I): HA 3.819 3.819 3.858 -0.039 RESID 97 (I): C 174.601 174.601 174.433 0.168 RESID 97 (I): CA 63.804 63.804 64.634 -0.830 RESID 97 (I): CB 39.059 39.059 38.390 0.669 RESID 97 (I): H 7.014 7.014 7.444 -0.430 RESID 98 (W): N 120.222 120.222 115.478 4.744 RESID 98 (W): HA 4.062 4.062 4.737 -0.675 RESID 98 (W): C 176.502 176.502 173.570 2.932 RESID 98 (W): CA 57.790 57.790 56.545 1.245 RESID 98 (W): CB 28.963 28.963 30.378 -1.415 RESID 98 (W): H 7.651 7.651 6.985 0.666 RESID 99 (G): N 109.003 109.003 107.728 1.275 RESID 99 (G): C 170.846 170.846 173.440 -2.594 RESID 99 (G): CA 44.637 44.637 43.379 1.258 RESID 99 (G): H 7.240 7.240 8.342 -1.102 RESID 100 (P): HA 4.299 4.299 4.178 0.121 RESID 100 (P): C 176.200 176.200 175.770 0.430 RESID 100 (P): CA 63.004 63.004 62.315 0.689 RESID 100 (P): CB 31.808 31.808 30.178 1.630 N HA C CA CB H RESID 3 (L): -2.001 -0.322 0.575 0.856 -0.611 -0.124 RESID 4 (G): -0.444 ----- -0.170 1.041 ----- 0.379 RESID 5 (S): -0.323 0.112 0.317 -0.072 0.285 -0.168 RESID 6 (M): -3.786 0.128 1.114 -0.544 1.153 -0.292 RESID 7 (D): -0.293 -0.309 0.471 -0.542 -0.582 -0.148 RESID 8 (A): 0.822 -0.041 0.075 -0.759 0.528 -0.233 RESID 9 (E): 0.443 0.049 -1.452 -1.480 1.056 -0.674 RESID 10 (S): -0.406 -0.078 -0.092 -0.359 0.202 0.486 RESID 11 (I): 1.072 -0.152 -0.402 0.326 0.230 0.179 RESID 12 (R): 2.007 -0.262 0.450 1.158 -0.182 0.511 RESID 13 (L): 2.319 0.036 1.434 0.113 0.504 -0.099 RESID 16 (E): -2.555 -0.170 1.250 -0.976 -0.558 -0.362 RESID 17 (N): 0.804 0.032 0.407 -0.759 0.635 -0.408 RESID 18 (L): 2.985 -0.075 -0.109 0.083 0.851 0.175 RESID 19 (W): -2.329 -0.108 -0.180 0.520 -0.618 0.444 RESID 20 (A): -2.380 0.151 1.075 0.111 0.179 -0.507 RESID 21 (W): -1.664 -0.423 -0.202 0.711 -1.120 0.021 RESID 22 (L): 1.496 -0.211 -0.616 -0.428 0.614 0.035 RESID 23 (V): -0.145 0.089 0.722 0.314 0.173 0.064 RESID 24 (R): 1.222 -0.163 0.324 1.153 -0.107 0.377 RESID 25 (L): -0.367 -0.241 1.440 0.912 0.247 -0.411 RESID 26 (L): -0.001 -0.112 0.197 0.145 -0.136 -0.243 RESID 27 (S): 0.355 -0.170 -0.414 0.457 -0.046 0.105 RESID 28 (K): -0.202 -0.028 -0.790 -0.389 -0.064 -0.287 RESID 29 (N): 1.305 -0.028 -1.982 1.295 2.590 -0.245 RESID 30 (P): ----- 0.049 0.990 0.807 -0.708 ----- RESID 31 (E): 0.767 -0.009 0.577 0.175 -0.715 -0.084 RESID 32 (W): 0.199 -0.395 0.090 1.177 -0.781 0.297 RESID 33 (L): -3.785 0.188 -0.856 0.088 0.136 -0.195 RESID 34 (S): -1.407 -0.080 -0.226 0.370 0.143 -0.153 RESID 35 (A): -3.241 -0.014 1.060 -0.086 -0.390 -0.069 RESID 36 (K): 0.631 -0.202 0.463 -1.463 -1.523 0.473 RESID 37 (L): -0.007 -0.203 -0.365 0.387 -0.080 0.285 RESID 38 (R): -1.962 0.002 -0.441 -0.866 0.050 -0.359 RESID 39 (S): -1.235 -0.067 -0.434 0.284 0.069 -0.103 RESID 40 (F): -2.391 0.226 -0.262 -1.194 2.084 0.222 RESID 41 (L): 0.835 0.087 -1.265 0.765 1.047 -0.053 RESID 42 (P): ----- -0.235 0.543 -0.222 -0.372 ----- RESID 43 (T): 2.142 -0.176 -0.081 1.592 0.435 0.081 RESID 44 (M): -3.174 -0.029 -0.131 0.333 0.484 0.531 RESID 45 (D): -6.172 -0.277 0.370 1.512 1.220 -0.385 RESID 46 (L): 3.780 -0.285 -0.036 0.452 0.815 -0.050 RESID 47 (D): 2.048 0.055 -0.266 -0.722 0.220 -0.213 RESID 48 (C): -1.693 -0.313 -0.163 1.340 1.575 0.687 RESID 49 (S): -5.253 -0.136 -0.524 1.386 1.846 -0.011 RESID 50 (Y): -0.640 -0.054 -0.981 -0.436 0.294 0.387 RESID 51 (E): 4.067 -0.228 0.612 0.965 -1.896 0.367 RESID 52 (P): ----- -0.158 -1.510 0.816 -0.564 ----- RESID 53 (S): -5.175 -0.093 0.117 0.288 2.481 -0.673 RESID 54 (N): -1.214 0.078 -1.084 -1.237 0.526 -0.029 RESID 55 (P): ----- -0.154 -0.908 -0.580 0.331 ----- RESID 56 (E): 0.362 -0.243 0.445 0.015 0.132 -0.581 RESID 57 (V): -0.026 -0.385 -0.405 -0.012 0.552 0.169 RESID 58 (I): 0.160 -0.391 -0.633 1.147 0.969 -0.807 RESID 59 (H): -2.725 -0.563 -0.474 -0.523 -0.195 -0.247 RESID 60 (R): 0.161 -0.078 0.781 0.935 1.141 -0.326 RESID 61 (Q): 0.412 -0.052 0.004 -0.005 -0.406 0.893 RESID 62 (L): -1.351 -0.079 0.225 1.063 0.232 0.184 RESID 63 (N): -0.676 0.006 0.393 0.749 0.275 -0.009 RESID 64 (R): 0.559 -0.050 0.212 0.450 -0.073 -0.134 RESID 65 (L): 1.240 -0.071 -0.240 0.870 0.888 0.444 RESID 66 (F): -1.720 -0.611 1.267 0.926 -0.579 0.566 RESID 67 (A): -1.562 -0.282 0.580 -0.204 -0.756 0.150 RESID 68 (Q): -1.535 -0.190 0.381 0.476 -1.014 -0.056 RESID 69 (G): 2.248 ----- 0.915 -1.018 ----- -0.102 RESID 70 (M): -2.461 0.659 0.972 -0.696 -1.851 -0.247 RESID 71 (A): 0.751 -0.092 1.657 1.083 -0.555 0.216 RESID 72 (T): 0.330 -0.188 -1.393 0.083 -0.097 -0.236 RESID 73 (W): -0.968 0.207 -0.820 -0.776 0.811 -0.259 RESID 74 (K): -2.252 -0.081 -0.435 0.361 0.121 1.265 RESID 75 (S): -0.572 0.006 -0.600 -0.322 -0.034 -0.911 RESID 76 (F): -1.695 -0.051 -0.863 0.187 -0.576 -0.123 RESID 77 (I): -1.068 -0.115 0.080 -3.019 -1.295 -0.337 RESID 78 (N): -0.437 -0.238 -0.784 0.943 0.792 0.410 RESID 79 (D): -2.847 0.019 -0.848 -0.353 -0.824 0.000 RESID 80 (L): 0.528 -0.049 0.868 1.026 1.092 0.273 RESID 81 (C): -2.378 -0.223 -0.291 2.494 0.456 -0.014 RESID 82 (F): -6.491 0.168 1.461 -0.952 0.386 -0.421 RESID 83 (E): -1.281 -0.147 0.136 0.328 -0.011 0.458 RESID 84 (L): -2.448 0.213 -1.744 -2.642 -2.490 0.318 RESID 85 (D): -0.016 -0.324 -0.196 0.659 -4.438 -0.677 RESID 87 (P): ----- 0.025 0.840 -0.449 0.164 ----- RESID 88 (L): -4.183 -0.368 1.478 1.939 -1.002 -0.167 RESID 91 (E): -0.320 -0.511 -0.938 1.592 1.606 -0.787 RESID 92 (I): -4.974 -0.130 1.917 1.214 -0.301 -0.146 RESID 93 (P): ----- -0.092 0.011 -0.250 0.066 ----- RESID 94 (L): -0.055 -0.171 0.420 0.280 1.585 0.313 RESID 95 (V): 1.146 -0.303 -0.480 0.432 0.081 0.724 RESID 96 (S): -1.991 0.142 -0.747 1.037 0.802 -0.431 RESID 97 (I): -1.696 -0.039 0.168 -0.830 0.669 -0.430 RESID 98 (W): 4.744 -0.675 2.932 1.245 -1.415 0.666 RESID 99 (G): 1.275 ----- -2.594 1.258 ----- -1.102 RESID 100 (P): ----- 0.121 0.430 0.689 1.630 ----- DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 86 Average Difference: 0.683 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 97 Average Difference: 0.100 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 94 Average Difference: -0.037 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 94 Average Difference: -0.217 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 91 Average Difference: -0.097 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 86 Average Difference: 0.023 +/- 0.418 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.534 -0.124 RESID 2 (P): C 176.929 176.929 175.821 1.108 RESID 2 (P): CA 63.141 63.141 63.287 -0.146 RESID 2 (P): CB 32.234 32.234 31.828 0.406 RESID 3 (L): N 121.746 121.746 125.136 -3.390 RESID 3 (L): HA 4.277 4.277 4.571 -0.294 RESID 3 (L): C 177.789 177.789 177.339 0.450 RESID 3 (L): CA 55.367 55.367 54.162 1.205 RESID 3 (L): CB 42.157 42.157 44.328 -2.171 RESID 3 (L): H 8.420 8.420 8.305 0.115 RESID 4 (G): N 109.400 109.400 109.043 0.357 RESID 4 (G): C 174.208 174.208 173.877 0.331 RESID 4 (G): CA 45.255 45.255 45.071 0.184 RESID 4 (G): H 8.326 8.326 8.529 -0.203 RESID 5 (S): N 115.339 115.339 115.526 -0.187 RESID 5 (S): HA 4.363 4.363 4.701 -0.338 RESID 5 (S): C 174.549 174.549 173.168 1.381 RESID 5 (S): CA 58.443 58.443 57.801 0.642 RESID 5 (S): CB 63.773 63.773 65.804 -2.031 RESID 5 (S): H 8.098 8.098 7.508 0.590 RESID 6 (M): N 121.404 121.404 119.838 1.566 RESID 6 (M): HA 4.427 4.427 4.683 -0.256 RESID 6 (M): C 175.724 175.724 175.113 0.611 RESID 6 (M): CA 55.612 55.612 54.604 1.008 RESID 6 (M): CB 32.874 32.874 32.557 0.317 RESID 6 (M): H 8.326 8.326 8.584 -0.258 RESID 7 (D): N 120.769 120.769 119.695 1.074 RESID 7 (D): HA 4.517 4.517 4.998 -0.481 RESID 7 (D): C 176.111 176.111 176.752 -0.641 RESID 7 (D): CA 54.136 54.136 54.081 0.055 RESID 7 (D): CB 41.285 41.285 40.629 0.656 RESID 7 (D): H 8.114 8.114 8.122 -0.008 RESID 8 (A): N 123.543 123.543 121.847 1.696 RESID 8 (A): HA 4.059 4.059 4.235 -0.176 RESID 8 (A): C 178.788 178.788 178.515 0.273 RESID 8 (A): CA 53.931 53.931 54.200 -0.269 RESID 8 (A): CB 18.927 18.927 18.402 0.525 RESID 8 (A): H 8.248 8.248 8.294 -0.046 RESID 9 (E): N 118.034 118.034 117.909 0.125 RESID 9 (E): HA 4.126 4.126 4.097 0.029 RESID 9 (E): C 177.485 177.485 178.678 -1.193 RESID 9 (E): CA 57.840 57.840 58.773 -0.932 RESID 9 (E): CB 29.602 29.602 28.261 1.341 RESID 9 (E): H 8.255 8.255 8.553 -0.298 RESID 10 (S): N 115.260 115.260 116.475 -1.215 RESID 10 (S): HA 4.232 4.232 4.281 -0.049 RESID 10 (S): C 175.552 175.552 175.552 0.000 RESID 10 (S): CA 60.015 60.015 61.202 -1.187 RESID 10 (S): CB 63.225 63.225 62.892 0.333 RESID 10 (S): H 7.992 7.992 7.828 0.164 RESID 11 (I): N 121.199 121.199 120.198 1.001 RESID 11 (I): HA 3.890 3.890 4.038 -0.148 RESID 11 (I): C 176.411 176.411 177.381 -0.970 RESID 11 (I): CA 62.750 62.750 63.408 -0.658 RESID 11 (I): CB 38.273 38.273 38.428 -0.155 RESID 11 (I): H 7.729 7.729 7.116 0.613 RESID 12 (R): N 121.248 121.248 116.227 5.021 RESID 12 (R): HA 4.113 4.113 4.462 -0.349 RESID 12 (R): C 176.970 176.970 176.536 0.434 RESID 12 (R): CA 57.077 57.077 54.870 2.207 RESID 12 (R): CB 30.496 30.496 31.873 -1.377 RESID 12 (R): H 7.853 7.853 8.211 -0.358 RESID 13 (L): N 120.701 120.701 117.454 3.247 RESID 13 (L): HA 4.218 4.218 4.017 0.201 RESID 13 (L): C 177.620 177.620 176.092 1.528 RESID 13 (L): CA 55.297 55.297 57.861 -2.564 RESID 13 (L): CB 42.174 42.174 40.165 2.009 RESID 13 (L): H 8.020 8.020 8.551 -0.531 RESID 16 (E): N 120.417 120.417 122.650 -2.233 RESID 16 (E): HA 4.125 4.125 4.184 -0.059 RESID 16 (E): C 178.929 178.929 178.096 0.833 RESID 16 (E): CA 59.605 59.605 59.862 -0.257 RESID 16 (E): CB 29.391 29.391 29.701 -0.310 RESID 16 (E): H 8.465 8.465 9.072 -0.607 RESID 17 (N): N 118.855 118.855 116.586 2.269 RESID 17 (N): HA 4.619 4.619 4.570 0.049 RESID 17 (N): C 177.835 177.835 177.537 0.298 RESID 17 (N): CA 55.538 55.538 56.317 -0.779 RESID 17 (N): CB 38.211 38.211 37.971 0.240 RESID 17 (N): H 8.428 8.428 8.929 -0.501 RESID 18 (L): N 123.972 123.972 120.757 3.215 RESID 18 (L): HA 4.220 4.220 4.081 0.139 RESID 18 (L): C 178.248 178.248 178.665 -0.417 RESID 18 (L): CA 57.885 57.885 58.201 -0.316 RESID 18 (L): CB 41.697 41.697 41.568 0.129 RESID 18 (L): H 8.208 8.208 7.571 0.637 RESID 19 (W): N 119.362 119.362 121.224 -1.862 RESID 19 (W): HA 4.166 4.166 4.365 -0.199 RESID 19 (W): C 177.617 177.617 177.489 0.128 RESID 19 (W): CA 60.896 60.896 59.907 0.989 RESID 19 (W): CB 29.427 29.427 29.744 -0.317 RESID 19 (W): H 8.316 8.316 7.551 0.765 RESID 20 (A): N 118.581 118.581 122.994 -4.413 RESID 20 (A): HA 4.050 4.050 3.923 0.127 RESID 20 (A): C 180.422 180.422 178.763 1.659 RESID 20 (A): CA 55.164 55.164 55.439 -0.275 RESID 20 (A): CB 18.040 18.040 18.122 -0.082 RESID 20 (A): H 7.957 7.957 8.530 -0.574 RESID 21 (W): N 119.753 119.753 121.302 -1.549 RESID 21 (W): HA 3.893 3.893 4.245 -0.352 RESID 21 (W): C 177.494 177.494 177.905 -0.411 RESID 21 (W): CA 62.098 62.098 61.533 0.565 RESID 21 (W): CB 28.643 28.643 29.741 -1.098 RESID 21 (W): H 8.043 8.043 8.344 -0.301 RESID 22 (L): N 122.136 122.136 120.122 2.014 RESID 22 (L): HA 3.439 3.439 4.098 -0.659 RESID 22 (L): C 178.075 178.075 178.869 -0.794 RESID 22 (L): CA 57.755 57.755 58.435 -0.680 RESID 22 (L): CB 41.970 41.970 41.252 0.718 RESID 22 (L): H 8.553 8.553 8.477 0.076 RESID 23 (V): N 118.034 118.034 118.409 -0.375 RESID 23 (V): HA 3.313 3.313 3.366 -0.053 RESID 23 (V): C 178.401 178.401 177.785 0.616 RESID 23 (V): CA 67.124 67.124 67.115 0.008 RESID 23 (V): CB 31.300 31.300 31.197 0.103 RESID 23 (V): H 8.341 8.341 8.133 0.208 RESID 24 (R): N 120.377 120.377 119.257 1.120 RESID 24 (R): HA 3.814 3.814 3.870 -0.056 RESID 24 (R): C 179.205 179.205 178.529 0.676 RESID 24 (R): CA 60.104 60.104 59.354 0.750 RESID 24 (R): CB 30.036 30.036 30.219 -0.183 RESID 24 (R): H 7.856 7.856 7.829 0.027 RESID 25 (L): N 121.668 121.668 120.443 1.225 RESID 25 (L): HA 3.663 3.663 3.809 -0.146 RESID 25 (L): C 179.943 179.943 179.248 0.695 RESID 25 (L): CA 58.048 58.048 57.294 0.754 RESID 25 (L): CB 41.028 41.028 40.816 0.213 RESID 25 (L): H 7.838 7.838 8.042 -0.204 RESID 26 (L): N 118.308 118.308 118.306 0.002 RESID 26 (L): HA 3.911 3.911 4.090 -0.179 RESID 26 (L): C 179.471 179.471 179.456 0.015 RESID 26 (L): CA 57.473 57.473 57.383 0.090 RESID 26 (L): CB 41.029 41.029 40.944 0.084 RESID 26 (L): H 8.247 8.247 8.332 -0.085 RESID 27 (S): N 115.768 115.768 113.546 2.222 RESID 27 (S): HA 4.020 4.020 4.236 -0.216 RESID 27 (S): C 174.990 174.990 175.116 -0.126 RESID 27 (S): CA 61.755 61.755 60.339 1.416 RESID 27 (S): CB 62.755 62.755 63.002 -0.247 RESID 27 (S): H 8.436 8.436 7.878 0.558 RESID 28 (K): N 117.644 117.644 117.668 -0.024 RESID 28 (K): HA 4.314 4.314 4.333 -0.019 RESID 28 (K): C 175.979 175.979 176.196 -0.217 RESID 28 (K): CA 56.187 56.187 56.032 0.155 RESID 28 (K): CB 32.791 32.791 32.766 0.025 RESID 28 (K): H 7.014 7.014 7.343 -0.329 RESID 29 (N): N 118.347 118.347 118.036 0.311 RESID 29 (N): HA 5.282 5.282 5.278 0.004 RESID 29 (N): C 171.835 171.835 173.522 -1.687 RESID 29 (N): CA 52.325 52.325 51.398 0.927 RESID 29 (N): CB 41.626 41.626 39.847 1.779 RESID 29 (N): H 7.611 7.611 7.774 -0.163 RESID 30 (P): HA 4.451 4.451 4.486 -0.035 RESID 30 (P): C 179.560 179.560 178.543 1.017 RESID 30 (P): CA 65.869 65.869 65.152 0.717 RESID 30 (P): CB 31.402 31.402 32.010 -0.608 RESID 31 (E): N 119.636 119.636 118.285 1.351 RESID 31 (E): HA 4.126 4.126 4.123 0.003 RESID 31 (E): C 179.253 179.253 178.858 0.395 RESID 31 (E): CA 59.672 59.672 59.666 0.006 RESID 31 (E): CB 28.365 28.365 29.059 -0.694 RESID 31 (E): H 8.593 8.593 8.995 -0.402 RESID 32 (W): N 122.293 122.293 121.574 0.719 RESID 32 (W): HA 4.033 4.033 4.424 -0.391 RESID 32 (W): C 178.055 178.055 177.971 0.084 RESID 32 (W): CA 61.856 61.856 61.025 0.831 RESID 32 (W): CB 29.116 29.116 29.780 -0.664 RESID 32 (W): H 7.933 7.933 7.433 0.500 RESID 33 (L): N 117.409 117.409 120.288 -2.879 RESID 33 (L): HA 3.890 3.890 3.744 0.146 RESID 33 (L): C 177.934 177.934 178.979 -1.045 RESID 33 (L): CA 58.178 58.178 58.242 -0.064 RESID 33 (L): CB 41.558 41.558 41.291 0.267 RESID 33 (L): H 8.012 8.012 8.292 -0.280 RESID 34 (S): N 113.257 113.257 115.245 -1.988 RESID 34 (S): HA 3.975 3.975 4.048 -0.073 RESID 34 (S): C 176.363 176.363 176.576 -0.213 RESID 34 (S): CA 62.194 62.194 62.332 -0.138 RESID 34 (S): CB 62.739 62.739 62.621 0.117 RESID 34 (S): H 8.335 8.335 8.520 -0.185 RESID 35 (A): N 121.511 121.511 123.386 -1.875 RESID 35 (A): HA 3.957 3.957 3.964 -0.007 RESID 35 (A): C 180.728 180.728 179.548 1.180 RESID 35 (A): CA 54.889 54.889 54.893 -0.004 RESID 35 (A): CB 17.775 17.775 18.232 -0.457 RESID 35 (A): H 7.391 7.391 7.424 -0.033 RESID 36 (K): N 118.386 118.386 117.846 0.540 RESID 36 (K): HA 3.834 3.834 3.997 -0.163 RESID 36 (K): C 179.578 179.578 179.082 0.496 RESID 36 (K): CA 56.597 56.597 58.030 -1.433 RESID 36 (K): CB 30.483 30.483 31.973 -1.490 RESID 36 (K): H 7.823 7.823 7.484 0.339 RESID 37 (L): N 119.480 119.480 119.634 -0.154 RESID 37 (L): HA 3.890 3.890 4.088 -0.198 RESID 37 (L): C 178.529 178.529 178.889 -0.360 RESID 37 (L): CA 58.647 58.647 58.268 0.379 RESID 37 (L): CB 41.148 41.148 41.335 -0.187 RESID 37 (L): H 8.725 8.725 8.588 0.137 RESID 38 (R): N 115.612 115.612 117.007 -1.395 RESID 38 (R): HA 3.997 3.997 4.033 -0.036 RESID 38 (R): C 177.661 177.661 178.142 -0.481 RESID 38 (R): CA 58.512 58.512 59.187 -0.675 RESID 38 (R): CB 29.935 29.935 29.917 0.018 RESID 38 (R): H 7.446 7.446 7.908 -0.462 RESID 39 (S): N 111.883 111.883 112.870 -0.987 RESID 39 (S): HA 4.160 4.160 4.286 -0.126 RESID 39 (S): C 175.401 175.401 175.447 -0.046 RESID 39 (S): CA 60.359 60.359 59.876 0.483 RESID 39 (S): CB 63.228 63.228 63.055 0.173 RESID 39 (S): H 7.353 7.353 7.371 -0.018 RESID 40 (F): N 117.136 117.136 118.993 -1.857 RESID 40 (F): HA 4.614 4.614 4.462 0.152 RESID 40 (F): C 175.852 175.852 176.004 -0.152 RESID 40 (F): CA 59.710 59.710 60.581 -0.871 RESID 40 (F): CB 41.694 41.694 39.682 2.012 RESID 40 (F): H 7.792 7.792 7.463 0.329 RESID 41 (L): N 119.050 119.050 119.464 -0.414 RESID 41 (L): HA 4.877 4.877 4.623 0.254 RESID 41 (L): C 174.510 174.510 176.309 -1.799 RESID 41 (L): CA 52.092 52.092 52.508 -0.416 RESID 41 (L): CB 42.037 42.037 41.626 0.411 RESID 41 (L): H 8.114 8.114 8.148 -0.034 RESID 42 (P): HA 4.302 4.302 4.444 -0.142 RESID 42 (P): C 177.620 177.620 177.150 0.470 RESID 42 (P): CA 63.771 63.771 64.471 -0.700 RESID 42 (P): CB 31.681 31.681 32.322 -0.641 RESID 43 (T): N 109.752 109.752 114.805 -5.053 RESID 43 (T): HA 4.256 4.256 4.476 -0.220 RESID 43 (T): C 174.467 174.467 173.930 0.537 RESID 43 (T): CA 61.657 61.657 60.632 1.025 RESID 43 (T): CB 69.450 69.450 68.840 0.610 RESID 43 (T): H 7.671 7.671 7.661 0.010 RESID 44 (M): N 121.568 121.568 121.896 -0.328 RESID 44 (M): HA 4.363 4.363 4.402 -0.039 RESID 44 (M): C 175.373 175.373 175.840 -0.467 RESID 44 (M): CA 55.710 55.710 54.975 0.735 RESID 44 (M): CB 32.989 32.989 32.385 0.604 RESID 44 (M): H 8.037 8.037 7.355 0.682 RESID 45 (D): N 121.980 121.980 127.280 -5.300 RESID 45 (D): HA 4.521 4.521 4.670 -0.149 RESID 45 (D): C 176.022 176.022 176.048 -0.026 RESID 45 (D): CA 54.371 54.371 53.528 0.843 RESID 45 (D): CB 41.147 41.147 39.763 1.384 RESID 45 (D): H 8.230 8.230 8.598 -0.368 RESID 46 (L): N 122.192 122.192 120.874 1.318 RESID 46 (L): HA 4.144 4.144 4.558 -0.414 RESID 46 (L): C 177.018 177.018 177.681 -0.663 RESID 46 (L): CA 55.913 55.913 56.119 -0.206 RESID 46 (L): CB 42.176 42.176 41.910 0.266 RESID 46 (L): H 8.028 8.028 7.569 0.459 RESID 47 (D): N 120.573 120.573 118.977 1.596 RESID 47 (D): HA 4.525 4.525 4.511 0.014 RESID 47 (D): C 176.370 176.370 176.009 0.361 RESID 47 (D): CA 54.207 54.207 54.696 -0.489 RESID 47 (D): CB 41.154 41.154 40.859 0.295 RESID 47 (D): H 8.238 8.238 8.469 -0.231 RESID 48 (C): N 118.464 118.464 120.294 -1.830 RESID 48 (C): HA 4.429 4.429 4.531 -0.102 RESID 48 (C): C 174.340 174.340 173.753 0.587 RESID 48 (C): CA 58.513 58.513 57.965 0.548 RESID 48 (C): CB 27.953 27.953 27.605 0.347 RESID 48 (C): H 8.068 8.068 7.868 0.200 RESID 49 (S): N 116.784 116.784 120.762 -3.978 RESID 49 (S): HA 4.302 4.302 4.316 -0.014 RESID 49 (S): C 173.897 173.897 174.726 -0.829 RESID 49 (S): CA 58.718 58.718 56.996 1.722 RESID 49 (S): CB 63.636 63.636 62.022 1.614 RESID 49 (S): H 8.185 8.185 8.253 -0.068 RESID 50 (Y): N 120.886 120.886 121.143 -0.257 RESID 50 (Y): HA 4.512 4.512 4.450 0.062 RESID 50 (Y): C 174.818 174.818 176.120 -1.302 RESID 50 (Y): CA 57.486 57.486 58.597 -1.111 RESID 50 (Y): CB 38.796 38.796 38.191 0.605 RESID 50 (Y): H 7.776 7.776 7.165 0.611 RESID 51 (E): N 122.800 122.800 119.109 3.691 RESID 51 (E): HA 4.555 4.555 4.758 -0.203 RESID 51 (E): C 174.508 174.508 174.277 0.231 RESID 51 (E): CA 53.928 53.928 53.299 0.629 RESID 51 (E): CB 30.225 30.225 31.613 -1.388 RESID 51 (E): H 8.026 8.026 7.891 0.135 RESID 52 (P): HA 4.302 4.302 4.548 -0.246 RESID 52 (P): C 176.065 176.065 177.644 -1.579 RESID 52 (P): CA 63.684 63.684 62.043 1.641 RESID 52 (P): CB 31.563 31.563 32.290 -0.727 RESID 53 (S): N 110.611 110.611 116.193 -5.582 RESID 53 (S): HA 4.302 4.302 4.352 -0.050 RESID 53 (S): C 173.858 173.858 173.965 -0.107 RESID 53 (S): CA 58.508 58.508 58.621 -0.113 RESID 53 (S): CB 63.636 63.636 61.529 2.107 RESID 53 (S): H 7.934 7.934 8.669 -0.735 RESID 54 (N): N 121.155 121.155 122.625 -1.470 RESID 54 (N): HA 4.878 4.878 4.761 0.117 RESID 54 (N): C 174.167 174.167 174.894 -0.727 RESID 54 (N): CA 51.471 51.471 52.418 -0.947 RESID 54 (N): CB 39.004 39.004 38.154 0.850 RESID 54 (N): H 7.666 7.666 8.023 -0.357 RESID 55 (P): HA 4.029 4.029 4.132 -0.103 RESID 55 (P): C 177.787 177.787 178.488 -0.701 RESID 55 (P): CA 65.586 65.586 66.204 -0.618 RESID 55 (P): CB 32.363 32.363 31.913 0.450 RESID 56 (E): N 117.292 117.292 116.624 0.668 RESID 56 (E): HA 4.070 4.070 4.325 -0.255 RESID 56 (E): C 179.258 179.258 178.655 0.603 RESID 56 (E): CA 59.472 59.472 59.066 0.406 RESID 56 (E): CB 29.124 29.124 29.059 0.065 RESID 56 (E): H 8.153 8.153 8.753 -0.600 RESID 57 (V): N 120.730 120.730 120.932 -0.202 RESID 57 (V): HA 3.568 3.568 3.835 -0.267 RESID 57 (V): C 178.039 178.039 177.755 0.284 RESID 57 (V): CA 65.965 65.965 66.412 -0.447 RESID 57 (V): CB 31.985 31.985 31.661 0.324 RESID 57 (V): H 7.556 7.556 7.547 0.009 RESID 58 (I): N 119.892 119.892 120.634 -0.742 RESID 58 (I): HA 3.710 3.710 3.991 -0.281 RESID 58 (I): C 178.096 178.096 178.329 -0.233 RESID 58 (I): CA 65.212 65.212 63.730 1.482 RESID 58 (I): CB 37.318 37.318 36.392 0.925 RESID 58 (I): H 7.784 7.784 8.551 -0.767 RESID 59 (H): N 117.644 117.644 119.643 -1.999 RESID 59 (H): HA 4.147 4.147 4.448 -0.301 RESID 59 (H): C 177.576 177.576 177.716 -0.140 RESID 59 (H): CA 60.495 60.495 60.239 0.256 RESID 59 (H): CB 30.279 30.279 30.447 -0.168 RESID 59 (H): H 8.350 8.350 8.635 -0.285 RESID 60 (R): N 118.248 118.248 119.131 -0.883 RESID 60 (R): HA 4.046 4.046 3.914 0.132 RESID 60 (R): C 179.642 179.642 178.537 1.105 RESID 60 (R): CA 59.946 59.946 60.165 -0.219 RESID 60 (R): CB 30.307 30.307 29.974 0.333 RESID 60 (R): H 7.776 7.776 8.033 -0.257 RESID 61 (Q): N 119.475 119.475 118.363 1.112 RESID 61 (Q): HA 4.066 4.066 4.074 -0.008 RESID 61 (Q): C 178.650 178.650 178.648 0.002 RESID 61 (Q): CA 59.025 59.025 58.861 0.164 RESID 61 (Q): CB 28.152 28.152 28.553 -0.401 RESID 61 (Q): H 8.460 8.460 7.603 0.857 RESID 62 (L): N 117.882 117.882 119.344 -1.462 RESID 62 (L): HA 4.128 4.128 4.293 -0.165 RESID 62 (L): C 179.260 179.260 179.044 0.216 RESID 62 (L): CA 57.995 57.995 56.892 1.103 RESID 62 (L): CB 41.631 41.631 41.329 0.302 RESID 62 (L): H 8.742 8.742 8.578 0.164 RESID 63 (N): N 117.409 117.409 118.525 -1.116 RESID 63 (N): HA 4.230 4.230 4.316 -0.086 RESID 63 (N): C 178.050 178.050 177.600 0.450 RESID 63 (N): CA 56.665 56.665 56.169 0.496 RESID 63 (N): CB 38.678 38.678 38.322 0.356 RESID 63 (N): H 8.279 8.279 8.519 -0.240 RESID 64 (R): N 119.753 119.753 119.163 0.590 RESID 64 (R): HA 4.042 4.042 4.085 -0.043 RESID 64 (R): C 178.914 178.914 178.745 0.169 RESID 64 (R): CA 58.860 58.860 58.479 0.381 RESID 64 (R): CB 29.769 29.769 29.809 -0.040 RESID 64 (R): H 7.784 7.784 7.809 -0.025 RESID 65 (L): N 120.009 120.009 119.717 0.292 RESID 65 (L): HA 3.939 3.939 4.024 -0.085 RESID 65 (L): C 178.481 178.481 178.934 -0.453 RESID 65 (L): CA 58.307 58.307 57.536 0.771 RESID 65 (L): CB 42.457 42.457 41.658 0.799 RESID 65 (L): H 7.779 7.779 7.372 0.407 RESID 66 (F): N 118.503 118.503 120.542 -2.039 RESID 66 (F): HA 3.975 3.975 4.514 -0.539 RESID 66 (F): C 178.269 178.269 177.103 1.166 RESID 66 (F): CA 60.837 60.837 60.001 0.836 RESID 66 (F): CB 38.751 38.751 38.983 -0.232 RESID 66 (F): H 8.287 8.287 7.758 0.529 RESID 67 (A): N 119.206 119.206 122.040 -2.834 RESID 67 (A): HA 3.899 3.899 3.806 0.093 RESID 67 (A): C 178.876 178.876 178.757 0.119 RESID 67 (A): CA 53.658 53.658 53.885 -0.227 RESID 67 (A): CB 18.041 18.041 18.727 -0.686 RESID 67 (A): H 7.902 7.902 8.119 -0.217 RESID 68 (Q): N 115.534 115.534 116.734 -1.200 RESID 68 (Q): HA 4.115 4.115 4.243 -0.128 RESID 68 (Q): C 177.274 177.274 177.001 0.273 RESID 68 (Q): CA 56.396 56.396 56.313 0.083 RESID 68 (Q): CB 28.841 28.841 29.716 -0.875 RESID 68 (Q): H 7.572 7.572 7.768 -0.196 RESID 69 (G): N 106.861 106.861 104.391 2.470 RESID 69 (G): C 173.690 173.690 173.588 0.102 RESID 69 (G): CA 43.887 43.887 44.973 -1.086 RESID 69 (G): H 7.486 7.486 7.624 -0.138 RESID 70 (M): N 119.355 119.355 120.304 -0.949 RESID 70 (M): HA 4.117 4.117 4.715 -0.598 RESID 70 (M): C 177.743 177.743 177.672 0.071 RESID 70 (M): CA 57.396 57.396 57.957 -0.561 RESID 70 (M): CB 30.638 30.638 32.356 -1.718 RESID 70 (M): H 8.245 8.245 8.609 -0.364 RESID 71 (A): N 120.691 120.691 122.765 -2.074 RESID 71 (A): HA 4.063 4.063 4.315 -0.252 RESID 71 (A): C 181.027 181.027 179.877 1.150 RESID 71 (A): CA 55.642 55.642 54.867 0.775 RESID 71 (A): CB 17.565 17.565 17.657 -0.092 RESID 71 (A): H 8.624 8.624 8.504 0.120 RESID 72 (T): N 116.354 116.354 116.310 0.044 RESID 72 (T): HA 3.825 3.825 3.980 -0.155 RESID 72 (T): C 174.861 174.861 176.343 -1.482 RESID 72 (T): CA 66.992 66.992 66.726 0.266 RESID 72 (T): CB 68.355 68.355 68.667 -0.312 RESID 72 (T): H 7.525 7.525 7.872 -0.347 RESID 73 (W): N 122.292 122.292 122.345 -0.053 RESID 73 (W): HA 4.331 4.331 4.296 0.035 RESID 73 (W): C 176.757 176.757 177.574 -0.817 RESID 73 (W): CA 60.559 60.559 60.774 -0.215 RESID 73 (W): CB 30.356 30.356 30.070 0.286 RESID 73 (W): H 8.090 8.090 8.401 -0.311 RESID 74 (K): N 115.768 115.768 118.851 -3.083 RESID 74 (K): HA 3.739 3.739 3.791 -0.052 RESID 74 (K): C 178.957 178.957 179.273 -0.316 RESID 74 (K): CA 60.433 60.433 60.405 0.028 RESID 74 (K): CB 32.322 32.322 32.213 0.109 RESID 74 (K): H 9.001 9.001 8.132 0.869 RESID 75 (S): N 115.378 115.378 115.949 -0.571 RESID 75 (S): HA 4.211 4.211 4.247 -0.036 RESID 75 (S): C 175.465 175.465 176.468 -1.003 RESID 75 (S): CA 61.999 61.999 61.956 0.043 RESID 75 (S): CB 63.160 63.160 63.166 -0.006 RESID 75 (S): H 7.604 7.604 8.222 -0.618 RESID 76 (F): N 121.707 121.707 123.924 -2.217 RESID 76 (F): HA 4.016 4.016 4.213 -0.197 RESID 76 (F): C 175.983 175.983 176.830 -0.847 RESID 76 (F): CA 61.482 61.482 61.297 0.185 RESID 76 (F): CB 38.279 38.279 38.998 -0.719 RESID 76 (F): H 8.200 8.200 8.248 -0.048 RESID 77 (I): N 117.448 117.448 118.623 -1.175 RESID 77 (I): HA 3.331 3.331 3.419 -0.088 RESID 77 (I): C 177.919 177.919 177.869 0.050 RESID 77 (I): CA 60.494 60.494 63.512 -3.018 RESID 77 (I): CB 34.722 34.722 36.141 -1.419 RESID 77 (I): H 8.193 8.193 8.430 -0.237 RESID 78 (N): N 119.831 119.831 119.319 0.512 RESID 78 (N): HA 4.218 4.218 4.557 -0.339 RESID 78 (N): C 177.228 177.228 177.431 -0.203 RESID 78 (N): CA 57.791 57.791 56.573 1.218 RESID 78 (N): CB 39.304 39.304 38.601 0.703 RESID 78 (N): H 8.224 8.224 7.829 0.395 RESID 79 (D): N 119.402 119.402 121.426 -2.024 RESID 79 (D): HA 4.489 4.489 4.550 -0.061 RESID 79 (D): C 177.600 177.600 178.515 -0.915 RESID 79 (D): CA 57.575 57.575 56.917 0.658 RESID 79 (D): CB 39.917 39.917 40.758 -0.841 RESID 79 (D): H 8.028 8.028 7.836 0.192 RESID 80 (L): N 122.293 122.293 122.072 0.221 RESID 80 (L): HA 3.488 3.488 3.699 -0.211 RESID 80 (L): C 178.561 178.561 178.557 0.004 RESID 80 (L): CA 59.332 59.332 58.309 1.023 RESID 80 (L): CB 42.380 42.380 41.225 1.155 RESID 80 (L): H 8.491 8.491 8.426 0.065 RESID 81 (C): N 114.479 114.479 116.760 -2.281 RESID 81 (C): HA 3.931 3.931 4.058 -0.127 RESID 81 (C): C 176.754 176.754 177.428 -0.674 RESID 81 (C): CA 63.543 63.543 62.707 0.836 RESID 81 (C): CB 26.657 26.657 25.958 0.699 RESID 81 (C): H 8.169 8.169 7.947 0.222 RESID 82 (F): N 115.964 115.964 121.564 -5.600 RESID 82 (F): HA 4.322 4.322 4.220 0.102 RESID 82 (F): C 178.485 178.485 177.366 1.119 RESID 82 (F): CA 60.876 60.876 61.350 -0.474 RESID 82 (F): CB 39.831 39.831 39.484 0.347 RESID 82 (F): H 7.863 7.863 7.436 0.427 RESID 83 (E): N 116.314 116.314 118.882 -2.568 RESID 83 (E): HA 4.045 4.045 4.108 -0.063 RESID 83 (E): C 177.877 177.877 177.952 -0.075 RESID 83 (E): CA 58.745 58.745 58.834 -0.089 RESID 83 (E): CB 30.278 30.278 30.092 0.186 RESID 83 (E): H 9.049 9.049 8.880 0.169 RESID 84 (L): N 116.042 116.042 118.105 -2.063 RESID 84 (L): HA 4.237 4.237 4.093 0.144 RESID 84 (L): C 175.868 175.868 176.898 -1.030 RESID 84 (L): CA 53.657 53.657 54.226 -0.569 RESID 84 (L): CB 40.104 40.104 40.955 -0.851 RESID 84 (L): H 7.713 7.713 7.382 0.331 RESID 85 (D): N 116.940 116.940 118.054 -1.114 RESID 85 (D): HA 4.250 4.250 4.069 0.181 RESID 85 (D): C 174.424 174.424 176.011 -1.587 RESID 85 (D): CA 54.685 54.685 56.896 -2.211 RESID 85 (D): CB 38.821 38.821 39.945 -1.124 RESID 85 (D): H 7.164 7.164 7.655 -0.491 RESID 87 (P): HA 4.406 4.406 4.526 -0.120 RESID 87 (P): C 177.572 177.572 176.880 0.692 RESID 87 (P): CA 63.159 63.159 62.059 1.101 RESID 87 (P): CB 32.260 32.260 30.891 1.369 RESID 88 (L): N 122.410 122.410 119.759 2.651 RESID 88 (L): HA 3.931 3.931 4.041 -0.110 RESID 88 (L): C 179.214 179.214 177.391 1.823 RESID 88 (L): CA 57.281 57.281 55.055 2.226 RESID 88 (L): CB 41.080 41.080 40.685 0.395 RESID 88 (L): H 8.271 8.271 7.891 0.380 RESID 91 (E): N 121.224 121.224 119.246 1.978 RESID 91 (E): HA 3.537 3.537 3.837 -0.300 RESID 91 (E): C 176.926 176.926 177.278 -0.352 RESID 91 (E): CA 61.079 61.079 59.641 1.438 RESID 91 (E): CB 29.485 29.485 29.584 -0.099 RESID 91 (E): H 7.775 7.775 8.668 -0.893 RESID 92 (I): N 115.836 115.836 118.095 -2.259 RESID 92 (I): HA 3.910 3.910 3.956 -0.046 RESID 92 (I): C 177.704 177.704 176.019 1.685 RESID 92 (I): CA 66.030 66.030 64.419 1.611 RESID 92 (I): CB 34.451 34.451 34.855 -0.404 RESID 92 (I): H 8.259 8.259 8.285 -0.026 RESID 93 (P): HA 4.117 4.117 4.507 -0.390 RESID 93 (P): C 178.653 178.653 177.956 0.697 RESID 93 (P): CA 66.003 66.003 65.763 0.240 RESID 93 (P): CB 31.136 31.136 31.416 -0.280 RESID 94 (L): N 114.952 114.952 115.359 -0.407 RESID 94 (L): HA 4.126 4.126 4.171 -0.045 RESID 94 (L): C 180.119 180.119 179.221 0.898 RESID 94 (L): CA 57.785 57.785 57.305 0.480 RESID 94 (L): CB 42.760 42.760 41.462 1.298 RESID 94 (L): H 7.657 7.657 7.826 -0.169 RESID 95 (V): N 119.986 119.986 120.583 -0.597 RESID 95 (V): HA 4.008 4.008 3.894 0.114 RESID 95 (V): C 177.559 177.559 177.105 0.454 RESID 95 (V): CA 66.666 66.666 65.180 1.486 RESID 95 (V): CB 31.714 31.714 31.614 0.100 RESID 95 (V): H 8.873 8.873 8.290 0.583 RESID 96 (S): N 111.863 111.863 115.282 -3.419 RESID 96 (S): HA 4.598 4.598 3.503 1.095 RESID 96 (S): C 175.113 175.113 175.679 -0.566 RESID 96 (S): CA 59.163 59.163 60.519 -1.356 RESID 96 (S): CB 63.552 63.552 62.553 0.999 RESID 96 (S): H 7.823 7.823 8.353 -0.530 RESID 97 (I): N 120.300 120.300 121.900 -1.600 RESID 97 (I): HA 3.819 3.819 3.897 -0.078 RESID 97 (I): C 174.601 174.601 176.091 -1.490 RESID 97 (I): CA 63.804 63.804 61.992 1.812 RESID 97 (I): CB 39.059 39.059 38.013 1.046 RESID 97 (I): H 7.014 7.014 7.040 -0.027 RESID 98 (W): N 120.222 120.222 115.935 4.287 RESID 98 (W): HA 4.062 4.062 3.688 0.374 RESID 98 (W): C 176.502 176.502 176.035 0.467 RESID 98 (W): CA 57.790 57.790 55.066 2.724 RESID 98 (W): CB 28.963 28.963 27.832 1.131 RESID 98 (W): H 7.651 7.651 6.844 0.807 RESID 99 (G): N 109.003 109.003 106.906 2.097 RESID 99 (G): C 170.846 170.846 173.084 -2.238 RESID 99 (G): CA 44.637 44.637 44.061 0.576 RESID 99 (G): H 7.240 7.240 7.545 -0.305 RESID 100 (P): HA 4.299 4.299 4.981 -0.682 RESID 100 (P): C 176.200 176.200 175.833 0.367 RESID 100 (P): CA 63.004 63.004 61.848 1.156 RESID 100 (P): CB 31.808 31.808 30.297 1.511 N HA C CA CB H RESID 3 (L): -3.390 -0.294 0.450 1.205 -2.171 0.115 RESID 4 (G): 0.357 ----- 0.331 0.184 ----- -0.203 RESID 5 (S): -0.187 -0.338 1.381 0.642 -2.031 0.590 RESID 6 (M): 1.566 -0.256 0.611 1.008 0.317 -0.258 RESID 7 (D): 1.074 -0.481 -0.641 0.055 0.656 -0.008 RESID 8 (A): 1.696 -0.176 0.273 -0.269 0.525 -0.046 RESID 9 (E): 0.125 0.029 -1.193 -0.932 1.341 -0.298 RESID 10 (S): -1.215 -0.049 0.000 -1.187 0.333 0.164 RESID 11 (I): 1.001 -0.148 -0.970 -0.658 -0.155 0.613 RESID 12 (R): 5.021 -0.349 0.434 2.207 -1.377 -0.358 RESID 13 (L): 3.247 0.201 1.528 -2.564 2.009 -0.531 RESID 16 (E): -2.233 -0.059 0.833 -0.257 -0.310 -0.607 RESID 17 (N): 2.269 0.049 0.298 -0.779 0.240 -0.501 RESID 18 (L): 3.215 0.139 -0.417 -0.316 0.129 0.637 RESID 19 (W): -1.862 -0.199 0.128 0.989 -0.317 0.765 RESID 20 (A): -4.413 0.127 1.659 -0.275 -0.082 -0.574 RESID 21 (W): -1.549 -0.352 -0.411 0.565 -1.098 -0.301 RESID 22 (L): 2.014 -0.659 -0.794 -0.680 0.718 0.076 RESID 23 (V): -0.375 -0.053 0.616 0.008 0.103 0.208 RESID 24 (R): 1.120 -0.056 0.676 0.750 -0.183 0.027 RESID 25 (L): 1.225 -0.146 0.695 0.754 0.213 -0.204 RESID 26 (L): 0.002 -0.179 0.015 0.090 0.084 -0.085 RESID 27 (S): 2.222 -0.216 -0.126 1.416 -0.247 0.558 RESID 28 (K): -0.024 -0.019 -0.217 0.155 0.025 -0.329 RESID 29 (N): 0.311 0.004 -1.687 0.927 1.779 -0.163 RESID 30 (P): ----- -0.035 1.017 0.717 -0.608 ----- RESID 31 (E): 1.351 0.003 0.395 0.006 -0.694 -0.402 RESID 32 (W): 0.719 -0.391 0.084 0.831 -0.664 0.500 RESID 33 (L): -2.879 0.146 -1.045 -0.064 0.267 -0.280 RESID 34 (S): -1.988 -0.073 -0.213 -0.138 0.117 -0.185 RESID 35 (A): -1.875 -0.007 1.180 -0.004 -0.457 -0.033 RESID 36 (K): 0.540 -0.163 0.496 -1.433 -1.490 0.339 RESID 37 (L): -0.154 -0.198 -0.360 0.379 -0.187 0.137 RESID 38 (R): -1.395 -0.036 -0.481 -0.675 0.018 -0.462 RESID 39 (S): -0.987 -0.126 -0.046 0.483 0.173 -0.018 RESID 40 (F): -1.857 0.152 -0.152 -0.871 2.012 0.329 RESID 41 (L): -0.414 0.254 -1.799 -0.416 0.411 -0.034 RESID 42 (P): ----- -0.142 0.470 -0.700 -0.641 ----- RESID 43 (T): -5.053 -0.220 0.537 1.025 0.610 0.010 RESID 44 (M): -0.328 -0.039 -0.467 0.735 0.604 0.682 RESID 45 (D): -5.300 -0.149 -0.026 0.843 1.384 -0.368 RESID 46 (L): 1.318 -0.414 -0.663 -0.206 0.266 0.459 RESID 47 (D): 1.596 0.014 0.361 -0.489 0.295 -0.231 RESID 48 (C): -1.830 -0.102 0.587 0.548 0.347 0.200 RESID 49 (S): -3.978 -0.014 -0.829 1.722 1.614 -0.068 RESID 50 (Y): -0.257 0.062 -1.302 -1.111 0.605 0.611 RESID 51 (E): 3.691 -0.203 0.231 0.629 -1.388 0.135 RESID 52 (P): ----- -0.246 -1.579 1.641 -0.727 ----- RESID 53 (S): -5.582 -0.050 -0.107 -0.113 2.107 -0.735 RESID 54 (N): -1.470 0.117 -0.727 -0.947 0.850 -0.357 RESID 55 (P): ----- -0.103 -0.701 -0.618 0.450 ----- RESID 56 (E): 0.668 -0.255 0.603 0.406 0.065 -0.600 RESID 57 (V): -0.202 -0.267 0.284 -0.447 0.324 0.009 RESID 58 (I): -0.742 -0.281 -0.233 1.482 0.925 -0.767 RESID 59 (H): -1.999 -0.301 -0.140 0.256 -0.168 -0.285 RESID 60 (R): -0.883 0.132 1.105 -0.219 0.333 -0.257 RESID 61 (Q): 1.112 -0.008 0.002 0.164 -0.401 0.857 RESID 62 (L): -1.462 -0.165 0.216 1.103 0.302 0.164 RESID 63 (N): -1.116 -0.086 0.450 0.496 0.356 -0.240 RESID 64 (R): 0.590 -0.043 0.169 0.381 -0.040 -0.025 RESID 65 (L): 0.292 -0.085 -0.453 0.771 0.799 0.407 RESID 66 (F): -2.039 -0.539 1.166 0.836 -0.232 0.529 RESID 67 (A): -2.834 0.093 0.119 -0.227 -0.686 -0.217 RESID 68 (Q): -1.200 -0.128 0.273 0.083 -0.875 -0.196 RESID 69 (G): 2.470 ----- 0.102 -1.086 ----- -0.138 RESID 70 (M): -0.949 -0.598 0.071 -0.561 -1.718 -0.364 RESID 71 (A): -2.074 -0.252 1.150 0.775 -0.092 0.120 RESID 72 (T): 0.044 -0.155 -1.482 0.266 -0.312 -0.347 RESID 73 (W): -0.053 0.035 -0.817 -0.215 0.286 -0.311 RESID 74 (K): -3.083 -0.052 -0.316 0.028 0.109 0.869 RESID 75 (S): -0.571 -0.036 -1.003 0.043 -0.006 -0.618 RESID 76 (F): -2.217 -0.197 -0.847 0.185 -0.719 -0.048 RESID 77 (I): -1.175 -0.088 0.050 -3.018 -1.419 -0.237 RESID 78 (N): 0.512 -0.339 -0.203 1.218 0.703 0.395 RESID 79 (D): -2.024 -0.061 -0.915 0.658 -0.841 0.192 RESID 80 (L): 0.221 -0.211 0.004 1.023 1.155 0.065 RESID 81 (C): -2.281 -0.127 -0.674 0.836 0.699 0.222 RESID 82 (F): -5.600 0.102 1.119 -0.474 0.347 0.427 RESID 83 (E): -2.568 -0.063 -0.075 -0.089 0.186 0.169 RESID 84 (L): -2.063 0.144 -1.030 -0.569 -0.851 0.331 RESID 85 (D): -1.114 0.181 -1.587 -2.211 -1.124 -0.491 RESID 87 (P): ----- -0.120 0.692 1.101 1.369 ----- RESID 88 (L): 2.651 -0.110 1.823 2.226 0.395 0.380 RESID 91 (E): 1.978 -0.300 -0.352 1.438 -0.099 -0.893 RESID 92 (I): -2.259 -0.046 1.685 1.611 -0.404 -0.026 RESID 93 (P): ----- -0.390 0.697 0.240 -0.280 ----- RESID 94 (L): -0.407 -0.045 0.898 0.480 1.298 -0.169 RESID 95 (V): -0.597 0.114 0.454 1.486 0.100 0.583 RESID 96 (S): -3.419 1.095 -0.566 -1.356 0.999 -0.530 RESID 97 (I): -1.600 -0.078 -1.490 1.812 1.046 -0.027 RESID 98 (W): 4.287 0.374 0.467 2.724 1.131 0.807 RESID 99 (G): 2.097 ----- -2.238 0.576 ----- -0.305 RESID 100 (P): ----- -0.682 0.367 1.156 1.511 ----- DATA CS_STAT_INFO N RMS: 2.215 ppm Count: 86 Average Difference: 0.518 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 97 Average Difference: 0.110 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 94 Average Difference: 0.011 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 94 Average Difference: -0.213 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 91 Average Difference: -0.114 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 86 Average Difference: 0.012 +/- 0.407 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.593 -0.183 RESID 2 (P): C 176.929 176.929 176.469 0.460 RESID 2 (P): CA 63.141 63.141 62.803 0.338 RESID 2 (P): CB 32.234 32.234 32.030 0.204 RESID 3 (L): N 121.746 121.746 123.859 -2.113 RESID 3 (L): HA 4.277 4.277 4.558 -0.281 RESID 3 (L): C 177.789 177.789 177.722 0.067 RESID 3 (L): CA 55.367 55.367 54.309 1.058 RESID 3 (L): CB 42.157 42.157 42.329 -0.172 RESID 3 (L): H 8.420 8.420 8.679 -0.259 RESID 4 (G): N 109.400 109.400 107.976 1.424 RESID 4 (G): C 174.208 174.208 173.523 0.685 RESID 4 (G): CA 45.255 45.255 44.394 0.862 RESID 4 (G): H 8.326 8.326 7.967 0.359 RESID 5 (S): N 115.339 115.339 116.732 -1.393 RESID 5 (S): HA 4.363 4.363 4.201 0.162 RESID 5 (S): C 174.549 174.549 174.722 -0.173 RESID 5 (S): CA 58.443 58.443 58.357 0.086 RESID 5 (S): CB 63.773 63.773 63.578 0.195 RESID 5 (S): H 8.098 8.098 8.037 0.061 RESID 6 (M): N 121.404 121.404 120.181 1.223 RESID 6 (M): HA 4.427 4.427 4.548 -0.121 RESID 6 (M): C 175.724 175.724 176.132 -0.408 RESID 6 (M): CA 55.612 55.612 56.875 -1.263 RESID 6 (M): CB 32.874 32.874 32.890 -0.016 RESID 6 (M): H 8.326 8.326 8.566 -0.240 RESID 7 (D): N 120.769 120.769 118.675 2.094 RESID 7 (D): HA 4.517 4.517 4.679 -0.162 RESID 7 (D): C 176.111 176.111 176.274 -0.163 RESID 7 (D): CA 54.136 54.136 54.727 -0.591 RESID 7 (D): CB 41.285 41.285 39.762 1.523 RESID 7 (D): H 8.114 8.114 8.638 -0.524 RESID 8 (A): N 123.543 123.543 121.461 2.082 RESID 8 (A): HA 4.059 4.059 4.194 -0.135 RESID 8 (A): C 178.788 178.788 178.720 0.068 RESID 8 (A): CA 53.931 53.931 54.085 -0.154 RESID 8 (A): CB 18.927 18.927 19.241 -0.314 RESID 8 (A): H 8.248 8.248 7.622 0.626 RESID 9 (E): N 118.034 118.034 117.825 0.209 RESID 9 (E): HA 4.126 4.126 3.971 0.155 RESID 9 (E): C 177.485 177.485 178.359 -0.874 RESID 9 (E): CA 57.840 57.840 58.835 -0.995 RESID 9 (E): CB 29.602 29.602 28.332 1.270 RESID 9 (E): H 8.255 8.255 7.862 0.393 RESID 10 (S): N 115.260 115.260 115.229 0.031 RESID 10 (S): HA 4.232 4.232 4.192 0.040 RESID 10 (S): C 175.552 175.552 176.237 -0.685 RESID 10 (S): CA 60.015 60.015 61.272 -1.257 RESID 10 (S): CB 63.225 63.225 62.599 0.626 RESID 10 (S): H 7.992 7.992 7.824 0.168 RESID 11 (I): N 121.199 121.199 120.231 0.968 RESID 11 (I): HA 3.890 3.890 3.935 -0.045 RESID 11 (I): C 176.411 176.411 177.478 -1.067 RESID 11 (I): CA 62.750 62.750 63.153 -0.403 RESID 11 (I): CB 38.273 38.273 38.059 0.214 RESID 11 (I): H 7.729 7.729 7.479 0.250 RESID 12 (R): N 121.248 121.248 117.214 4.034 RESID 12 (R): HA 4.113 4.113 4.344 -0.231 RESID 12 (R): C 176.970 176.970 176.146 0.824 RESID 12 (R): CA 57.077 57.077 55.013 2.064 RESID 12 (R): CB 30.496 30.496 30.693 -0.197 RESID 12 (R): H 7.853 7.853 7.539 0.314 RESID 13 (L): N 120.701 120.701 118.139 2.562 RESID 13 (L): HA 4.218 4.218 3.999 0.219 RESID 13 (L): C 177.620 177.620 175.755 1.865 RESID 13 (L): CA 55.297 55.297 54.860 0.437 RESID 13 (L): CB 42.174 42.174 41.800 0.374 RESID 13 (L): H 8.020 8.020 7.627 0.393 RESID 16 (E): N 120.417 120.417 123.399 -2.982 RESID 16 (E): HA 4.125 4.125 4.011 0.114 RESID 16 (E): C 178.929 178.929 178.208 0.721 RESID 16 (E): CA 59.605 59.605 59.647 -0.042 RESID 16 (E): CB 29.391 29.391 29.487 -0.096 RESID 16 (E): H 8.465 8.465 8.949 -0.484 RESID 17 (N): N 118.855 118.855 118.632 0.223 RESID 17 (N): HA 4.619 4.619 4.531 0.088 RESID 17 (N): C 177.835 177.835 177.702 0.133 RESID 17 (N): CA 55.538 55.538 56.203 -0.665 RESID 17 (N): CB 38.211 38.211 38.754 -0.543 RESID 17 (N): H 8.428 8.428 8.876 -0.448 RESID 18 (L): N 123.972 123.972 120.001 3.971 RESID 18 (L): HA 4.220 4.220 4.304 -0.084 RESID 18 (L): C 178.248 178.248 178.935 -0.687 RESID 18 (L): CA 57.885 57.885 57.863 0.022 RESID 18 (L): CB 41.697 41.697 40.669 1.028 RESID 18 (L): H 8.208 8.208 7.921 0.287 RESID 19 (W): N 119.362 119.362 121.643 -2.281 RESID 19 (W): HA 4.166 4.166 4.290 -0.124 RESID 19 (W): C 177.617 177.617 177.564 0.053 RESID 19 (W): CA 60.896 60.896 60.650 0.246 RESID 19 (W): CB 29.427 29.427 29.924 -0.497 RESID 19 (W): H 8.316 8.316 7.646 0.670 RESID 20 (A): N 118.581 118.581 121.509 -2.928 RESID 20 (A): HA 4.050 4.050 3.999 0.051 RESID 20 (A): C 180.422 180.422 179.369 1.053 RESID 20 (A): CA 55.164 55.164 55.191 -0.027 RESID 20 (A): CB 18.040 18.040 18.020 0.020 RESID 20 (A): H 7.957 7.957 8.796 -0.839 RESID 21 (W): N 119.753 119.753 120.949 -1.196 RESID 21 (W): HA 3.893 3.893 4.285 -0.392 RESID 21 (W): C 177.494 177.494 177.640 -0.146 RESID 21 (W): CA 62.098 62.098 59.804 2.293 RESID 21 (W): CB 28.643 28.643 30.039 -1.396 RESID 21 (W): H 8.043 8.043 8.461 -0.418 RESID 22 (L): N 122.136 122.136 120.799 1.337 RESID 22 (L): HA 3.439 3.439 3.519 -0.080 RESID 22 (L): C 178.075 178.075 178.437 -0.362 RESID 22 (L): CA 57.755 57.755 58.050 -0.295 RESID 22 (L): CB 41.970 41.970 41.560 0.410 RESID 22 (L): H 8.553 8.553 8.247 0.306 RESID 23 (V): N 118.034 118.034 118.490 -0.456 RESID 23 (V): HA 3.313 3.313 3.309 0.004 RESID 23 (V): C 178.401 178.401 177.924 0.477 RESID 23 (V): CA 67.124 67.124 67.045 0.079 RESID 23 (V): CB 31.300 31.300 31.096 0.203 RESID 23 (V): H 8.341 8.341 8.166 0.174 RESID 24 (R): N 120.377 120.377 119.211 1.166 RESID 24 (R): HA 3.814 3.814 3.926 -0.112 RESID 24 (R): C 179.205 179.205 178.545 0.660 RESID 24 (R): CA 60.104 60.104 59.451 0.653 RESID 24 (R): CB 30.036 30.036 30.290 -0.254 RESID 24 (R): H 7.856 7.856 7.686 0.170 RESID 25 (L): N 121.668 121.668 120.675 0.993 RESID 25 (L): HA 3.663 3.663 3.899 -0.236 RESID 25 (L): C 179.943 179.943 179.260 0.683 RESID 25 (L): CA 58.048 58.048 57.370 0.678 RESID 25 (L): CB 41.028 41.028 40.911 0.117 RESID 25 (L): H 7.838 7.838 7.760 0.078 RESID 26 (L): N 118.308 118.308 118.174 0.134 RESID 26 (L): HA 3.911 3.911 4.041 -0.130 RESID 26 (L): C 179.471 179.471 179.416 0.055 RESID 26 (L): CA 57.473 57.473 57.275 0.198 RESID 26 (L): CB 41.029 41.029 40.888 0.141 RESID 26 (L): H 8.247 8.247 8.442 -0.195 RESID 27 (S): N 115.768 115.768 114.472 1.296 RESID 27 (S): HA 4.020 4.020 4.280 -0.260 RESID 27 (S): C 174.990 174.990 175.401 -0.411 RESID 27 (S): CA 61.755 61.755 60.579 1.176 RESID 27 (S): CB 62.755 62.755 62.792 -0.037 RESID 27 (S): H 8.436 8.436 8.253 0.183 RESID 28 (K): N 117.644 117.644 118.688 -1.044 RESID 28 (K): HA 4.314 4.314 4.301 0.013 RESID 28 (K): C 175.979 175.979 176.239 -0.260 RESID 28 (K): CA 56.187 56.187 56.519 -0.332 RESID 28 (K): CB 32.791 32.791 33.182 -0.391 RESID 28 (K): H 7.014 7.014 7.377 -0.363 RESID 29 (N): N 118.347 118.347 117.528 0.819 RESID 29 (N): HA 5.282 5.282 5.268 0.014 RESID 29 (N): C 171.835 171.835 173.448 -1.613 RESID 29 (N): CA 52.325 52.325 51.460 0.865 RESID 29 (N): CB 41.626 41.626 39.722 1.903 RESID 29 (N): H 7.611 7.611 7.731 -0.120 RESID 30 (P): HA 4.451 4.451 4.477 -0.026 RESID 30 (P): C 179.560 179.560 178.418 1.142 RESID 30 (P): CA 65.869 65.869 65.048 0.821 RESID 30 (P): CB 31.402 31.402 31.978 -0.576 RESID 31 (E): N 119.636 119.636 118.322 1.314 RESID 31 (E): HA 4.126 4.126 4.161 -0.035 RESID 31 (E): C 179.253 179.253 178.744 0.509 RESID 31 (E): CA 59.672 59.672 59.583 0.089 RESID 31 (E): CB 28.365 28.365 29.355 -0.990 RESID 31 (E): H 8.593 8.593 8.846 -0.253 RESID 32 (W): N 122.293 122.293 121.658 0.635 RESID 32 (W): HA 4.033 4.033 4.436 -0.403 RESID 32 (W): C 178.055 178.055 177.962 0.093 RESID 32 (W): CA 61.856 61.856 60.199 1.657 RESID 32 (W): CB 29.116 29.116 29.787 -0.671 RESID 32 (W): H 7.933 7.933 7.373 0.560 RESID 33 (L): N 117.409 117.409 121.110 -3.701 RESID 33 (L): HA 3.890 3.890 3.576 0.314 RESID 33 (L): C 177.934 177.934 178.664 -0.730 RESID 33 (L): CA 58.178 58.178 58.022 0.156 RESID 33 (L): CB 41.558 41.558 41.340 0.218 RESID 33 (L): H 8.012 8.012 8.458 -0.446 RESID 34 (S): N 113.257 113.257 115.298 -2.041 RESID 34 (S): HA 3.975 3.975 4.040 -0.065 RESID 34 (S): C 176.363 176.363 176.628 -0.265 RESID 34 (S): CA 62.194 62.194 61.819 0.375 RESID 34 (S): CB 62.739 62.739 62.471 0.268 RESID 34 (S): H 8.335 8.335 8.297 0.038 RESID 35 (A): N 121.511 121.511 124.753 -3.242 RESID 35 (A): HA 3.957 3.957 3.944 0.013 RESID 35 (A): C 180.728 180.728 179.745 0.983 RESID 35 (A): CA 54.889 54.889 55.003 -0.114 RESID 35 (A): CB 17.775 17.775 18.120 -0.345 RESID 35 (A): H 7.391 7.391 7.536 -0.145 RESID 36 (K): N 118.386 118.386 117.624 0.762 RESID 36 (K): HA 3.834 3.834 4.016 -0.182 RESID 36 (K): C 179.578 179.578 179.219 0.359 RESID 36 (K): CA 56.597 56.597 57.606 -1.009 RESID 36 (K): CB 30.483 30.483 31.809 -1.326 RESID 36 (K): H 7.823 7.823 7.282 0.541 RESID 37 (L): N 119.480 119.480 120.019 -0.539 RESID 37 (L): HA 3.890 3.890 4.026 -0.136 RESID 37 (L): C 178.529 178.529 178.686 -0.157 RESID 37 (L): CA 58.647 58.647 58.455 0.192 RESID 37 (L): CB 41.148 41.148 41.376 -0.228 RESID 37 (L): H 8.725 8.725 8.444 0.281 RESID 38 (R): N 115.612 115.612 118.562 -2.950 RESID 38 (R): HA 3.997 3.997 4.054 -0.057 RESID 38 (R): C 177.661 177.661 178.532 -0.871 RESID 38 (R): CA 58.512 58.512 59.402 -0.890 RESID 38 (R): CB 29.935 29.935 29.994 -0.059 RESID 38 (R): H 7.446 7.446 7.955 -0.509 RESID 39 (S): N 111.883 111.883 113.957 -2.074 RESID 39 (S): HA 4.160 4.160 4.123 0.036 RESID 39 (S): C 175.401 175.401 174.908 0.493 RESID 39 (S): CA 60.359 60.359 60.820 -0.461 RESID 39 (S): CB 63.228 63.228 62.355 0.873 RESID 39 (S): H 7.353 7.353 7.463 -0.110 RESID 40 (F): N 117.136 117.136 118.299 -1.163 RESID 40 (F): HA 4.614 4.614 4.461 0.153 RESID 40 (F): C 175.852 175.852 175.730 0.122 RESID 40 (F): CA 59.710 59.710 59.698 0.012 RESID 40 (F): CB 41.694 41.694 39.940 1.754 RESID 40 (F): H 7.792 7.792 7.219 0.573 RESID 41 (L): N 119.050 119.050 119.424 -0.374 RESID 41 (L): HA 4.877 4.877 4.780 0.097 RESID 41 (L): C 174.510 174.510 175.907 -1.397 RESID 41 (L): CA 52.092 52.092 51.150 0.942 RESID 41 (L): CB 42.037 42.037 40.775 1.262 RESID 41 (L): H 8.114 8.114 8.335 -0.221 RESID 42 (P): HA 4.302 4.302 4.488 -0.186 RESID 42 (P): C 177.620 177.620 176.866 0.754 RESID 42 (P): CA 63.771 63.771 64.291 -0.520 RESID 42 (P): CB 31.681 31.681 32.317 -0.636 RESID 43 (T): N 109.752 109.752 108.414 1.338 RESID 43 (T): HA 4.256 4.256 4.455 -0.199 RESID 43 (T): C 174.467 174.467 174.559 -0.092 RESID 43 (T): CA 61.657 61.657 59.835 1.822 RESID 43 (T): CB 69.450 69.450 68.117 1.333 RESID 43 (T): H 7.671 7.671 7.638 0.033 RESID 44 (M): N 121.568 121.568 123.407 -1.839 RESID 44 (M): HA 4.363 4.363 4.273 0.090 RESID 44 (M): C 175.373 175.373 176.325 -0.952 RESID 44 (M): CA 55.710 55.710 56.126 -0.416 RESID 44 (M): CB 32.989 32.989 32.538 0.451 RESID 44 (M): H 8.037 8.037 7.705 0.332 RESID 45 (D): N 121.980 121.980 127.224 -5.244 RESID 45 (D): HA 4.521 4.521 4.786 -0.265 RESID 45 (D): C 176.022 176.022 176.134 -0.112 RESID 45 (D): CA 54.371 54.371 53.416 0.955 RESID 45 (D): CB 41.147 41.147 40.076 1.071 RESID 45 (D): H 8.230 8.230 8.632 -0.402 RESID 46 (L): N 122.192 122.192 119.858 2.334 RESID 46 (L): HA 4.144 4.144 4.445 -0.301 RESID 46 (L): C 177.018 177.018 177.216 -0.198 RESID 46 (L): CA 55.913 55.913 55.951 -0.038 RESID 46 (L): CB 42.176 42.176 42.163 0.013 RESID 46 (L): H 8.028 8.028 7.628 0.400 RESID 47 (D): N 120.573 120.573 119.012 1.561 RESID 47 (D): HA 4.525 4.525 4.388 0.137 RESID 47 (D): C 176.370 176.370 176.135 0.235 RESID 47 (D): CA 54.207 54.207 55.492 -1.284 RESID 47 (D): CB 41.154 41.154 40.524 0.630 RESID 47 (D): H 8.238 8.238 8.450 -0.212 RESID 48 (C): N 118.464 118.464 120.752 -2.288 RESID 48 (C): HA 4.429 4.429 4.404 0.025 RESID 48 (C): C 174.340 174.340 174.105 0.235 RESID 48 (C): CA 58.513 58.513 59.378 -0.865 RESID 48 (C): CB 27.953 27.953 27.169 0.784 RESID 48 (C): H 8.068 8.068 7.649 0.419 RESID 49 (S): N 116.784 116.784 122.311 -5.527 RESID 49 (S): HA 4.302 4.302 4.369 -0.067 RESID 49 (S): C 173.897 173.897 174.387 -0.490 RESID 49 (S): CA 58.718 58.718 56.830 1.888 RESID 49 (S): CB 63.636 63.636 62.225 1.411 RESID 49 (S): H 8.185 8.185 8.104 0.081 RESID 50 (Y): N 120.886 120.886 121.978 -1.092 RESID 50 (Y): HA 4.512 4.512 4.341 0.171 RESID 50 (Y): C 174.818 174.818 176.129 -1.311 RESID 50 (Y): CA 57.486 57.486 59.326 -1.840 RESID 50 (Y): CB 38.796 38.796 38.053 0.743 RESID 50 (Y): H 7.776 7.776 7.363 0.413 RESID 51 (E): N 122.800 122.800 119.365 3.435 RESID 51 (E): HA 4.555 4.555 4.701 -0.146 RESID 51 (E): C 174.508 174.508 174.806 -0.298 RESID 51 (E): CA 53.928 53.928 53.825 0.103 RESID 51 (E): CB 30.225 30.225 30.077 0.148 RESID 51 (E): H 8.026 8.026 8.142 -0.116 RESID 52 (P): HA 4.302 4.302 4.433 -0.131 RESID 52 (P): C 176.065 176.065 177.528 -1.463 RESID 52 (P): CA 63.684 63.684 62.862 0.822 RESID 52 (P): CB 31.563 31.563 32.231 -0.668 RESID 53 (S): N 110.611 110.611 114.927 -4.316 RESID 53 (S): HA 4.302 4.302 4.338 -0.036 RESID 53 (S): C 173.858 173.858 173.829 0.029 RESID 53 (S): CA 58.508 58.508 58.754 -0.246 RESID 53 (S): CB 63.636 63.636 60.899 2.737 RESID 53 (S): H 7.934 7.934 8.534 -0.600 RESID 54 (N): N 121.155 121.155 122.606 -1.451 RESID 54 (N): HA 4.878 4.878 4.851 0.027 RESID 54 (N): C 174.167 174.167 174.798 -0.631 RESID 54 (N): CA 51.471 51.471 52.314 -0.843 RESID 54 (N): CB 39.004 39.004 38.173 0.831 RESID 54 (N): H 7.666 7.666 8.000 -0.334 RESID 55 (P): HA 4.029 4.029 4.291 -0.262 RESID 55 (P): C 177.787 177.787 178.616 -0.829 RESID 55 (P): CA 65.586 65.586 65.733 -0.147 RESID 55 (P): CB 32.363 32.363 32.039 0.324 RESID 56 (E): N 117.292 117.292 118.539 -1.247 RESID 56 (E): HA 4.070 4.070 4.237 -0.167 RESID 56 (E): C 179.258 179.258 179.264 -0.006 RESID 56 (E): CA 59.472 59.472 60.162 -0.690 RESID 56 (E): CB 29.124 29.124 28.856 0.268 RESID 56 (E): H 8.153 8.153 9.101 -0.948 RESID 57 (V): N 120.730 120.730 120.006 0.724 RESID 57 (V): HA 3.568 3.568 3.839 -0.271 RESID 57 (V): C 178.039 178.039 177.879 0.160 RESID 57 (V): CA 65.965 65.965 65.718 0.247 RESID 57 (V): CB 31.985 31.985 31.764 0.221 RESID 57 (V): H 7.556 7.556 7.305 0.251 RESID 58 (I): N 119.892 119.892 120.488 -0.596 RESID 58 (I): HA 3.710 3.710 3.704 0.006 RESID 58 (I): C 178.096 178.096 177.798 0.298 RESID 58 (I): CA 65.212 65.212 64.087 1.125 RESID 58 (I): CB 37.318 37.318 36.277 1.041 RESID 58 (I): H 7.784 7.784 8.405 -0.621 RESID 59 (H): N 117.644 117.644 120.457 -2.813 RESID 59 (H): HA 4.147 4.147 4.435 -0.288 RESID 59 (H): C 177.576 177.576 177.586 -0.010 RESID 59 (H): CA 60.495 60.495 61.034 -0.539 RESID 59 (H): CB 30.279 30.279 30.686 -0.407 RESID 59 (H): H 8.350 8.350 8.806 -0.456 RESID 60 (R): N 118.248 118.248 119.723 -1.475 RESID 60 (R): HA 4.046 4.046 4.046 0.000 RESID 60 (R): C 179.642 179.642 178.957 0.685 RESID 60 (R): CA 59.946 59.946 59.298 0.647 RESID 60 (R): CB 30.307 30.307 29.649 0.658 RESID 60 (R): H 7.776 7.776 8.180 -0.404 RESID 61 (Q): N 119.475 119.475 118.454 1.021 RESID 61 (Q): HA 4.066 4.066 4.082 -0.016 RESID 61 (Q): C 178.650 178.650 178.724 -0.074 RESID 61 (Q): CA 59.025 59.025 58.621 0.404 RESID 61 (Q): CB 28.152 28.152 28.761 -0.609 RESID 61 (Q): H 8.460 8.460 7.527 0.933 RESID 62 (L): N 117.882 117.882 120.277 -2.395 RESID 62 (L): HA 4.128 4.128 4.072 0.056 RESID 62 (L): C 179.260 179.260 179.421 -0.161 RESID 62 (L): CA 57.995 57.995 56.961 1.034 RESID 62 (L): CB 41.631 41.631 40.909 0.722 RESID 62 (L): H 8.742 8.742 8.677 0.065 RESID 63 (N): N 117.409 117.409 118.681 -1.272 RESID 63 (N): HA 4.230 4.230 4.301 -0.071 RESID 63 (N): C 178.050 178.050 177.293 0.757 RESID 63 (N): CA 56.665 56.665 56.140 0.525 RESID 63 (N): CB 38.678 38.678 38.273 0.405 RESID 63 (N): H 8.279 8.279 8.631 -0.352 RESID 64 (R): N 119.753 119.753 119.141 0.612 RESID 64 (R): HA 4.042 4.042 4.095 -0.053 RESID 64 (R): C 178.914 178.914 178.704 0.210 RESID 64 (R): CA 58.860 58.860 58.293 0.567 RESID 64 (R): CB 29.769 29.769 29.843 -0.075 RESID 64 (R): H 7.784 7.784 7.673 0.111 RESID 65 (L): N 120.009 120.009 119.130 0.879 RESID 65 (L): HA 3.939 3.939 4.000 -0.061 RESID 65 (L): C 178.481 178.481 178.615 -0.134 RESID 65 (L): CA 58.307 58.307 57.551 0.756 RESID 65 (L): CB 42.457 42.457 41.548 0.909 RESID 65 (L): H 7.779 7.779 7.948 -0.169 RESID 66 (F): N 118.503 118.503 119.899 -1.396 RESID 66 (F): HA 3.975 3.975 4.463 -0.488 RESID 66 (F): C 178.269 178.269 176.212 2.057 RESID 66 (F): CA 60.837 60.837 59.544 1.293 RESID 66 (F): CB 38.751 38.751 39.029 -0.278 RESID 66 (F): H 8.287 8.287 7.724 0.563 RESID 67 (A): N 119.206 119.206 120.678 -1.472 RESID 67 (A): HA 3.899 3.899 3.906 -0.007 RESID 67 (A): C 178.876 178.876 179.382 -0.506 RESID 67 (A): CA 53.658 53.658 53.971 -0.313 RESID 67 (A): CB 18.041 18.041 18.573 -0.532 RESID 67 (A): H 7.902 7.902 7.509 0.393 RESID 68 (Q): N 115.534 115.534 116.972 -1.438 RESID 68 (Q): HA 4.115 4.115 4.222 -0.107 RESID 68 (Q): C 177.274 177.274 177.040 0.234 RESID 68 (Q): CA 56.396 56.396 56.281 0.115 RESID 68 (Q): CB 28.841 28.841 29.794 -0.953 RESID 68 (Q): H 7.572 7.572 7.742 -0.170 RESID 69 (G): N 106.861 106.861 104.918 1.943 RESID 69 (G): C 173.690 173.690 173.450 0.240 RESID 69 (G): CA 43.887 43.887 45.280 -1.393 RESID 69 (G): H 7.486 7.486 7.965 -0.479 RESID 70 (M): N 119.355 119.355 120.134 -0.779 RESID 70 (M): HA 4.117 4.117 4.266 -0.149 RESID 70 (M): C 177.743 177.743 177.048 0.695 RESID 70 (M): CA 57.396 57.396 58.877 -1.481 RESID 70 (M): CB 30.638 30.638 32.268 -1.630 RESID 70 (M): H 8.245 8.245 8.477 -0.232 RESID 71 (A): N 120.691 120.691 123.986 -3.295 RESID 71 (A): HA 4.063 4.063 4.244 -0.181 RESID 71 (A): C 181.027 181.027 179.596 1.431 RESID 71 (A): CA 55.642 55.642 54.796 0.846 RESID 71 (A): CB 17.565 17.565 17.761 -0.196 RESID 71 (A): H 8.624 8.624 8.317 0.307 RESID 72 (T): N 116.354 116.354 115.238 1.116 RESID 72 (T): HA 3.825 3.825 4.065 -0.240 RESID 72 (T): C 174.861 174.861 176.255 -1.394 RESID 72 (T): CA 66.992 66.992 66.475 0.517 RESID 72 (T): CB 68.355 68.355 68.690 -0.335 RESID 72 (T): H 7.525 7.525 7.841 -0.316 RESID 73 (W): N 122.292 122.292 122.703 -0.411 RESID 73 (W): HA 4.331 4.331 4.348 -0.017 RESID 73 (W): C 176.757 176.757 177.475 -0.718 RESID 73 (W): CA 60.559 60.559 60.733 -0.174 RESID 73 (W): CB 30.356 30.356 30.138 0.218 RESID 73 (W): H 8.090 8.090 8.547 -0.457 RESID 74 (K): N 115.768 115.768 119.973 -4.205 RESID 74 (K): HA 3.739 3.739 4.043 -0.304 RESID 74 (K): C 178.957 178.957 178.927 0.030 RESID 74 (K): CA 60.433 60.433 60.248 0.185 RESID 74 (K): CB 32.322 32.322 32.378 -0.056 RESID 74 (K): H 9.001 9.001 8.200 0.801 RESID 75 (S): N 115.378 115.378 115.672 -0.294 RESID 75 (S): HA 4.211 4.211 4.322 -0.111 RESID 75 (S): C 175.465 175.465 176.677 -1.212 RESID 75 (S): CA 61.999 61.999 61.536 0.463 RESID 75 (S): CB 63.160 63.160 62.909 0.251 RESID 75 (S): H 7.604 7.604 8.193 -0.589 RESID 76 (F): N 121.707 121.707 124.228 -2.521 RESID 76 (F): HA 4.016 4.016 4.270 -0.254 RESID 76 (F): C 175.983 175.983 176.953 -0.970 RESID 76 (F): CA 61.482 61.482 61.337 0.145 RESID 76 (F): CB 38.279 38.279 38.884 -0.605 RESID 76 (F): H 8.200 8.200 8.123 0.077 RESID 77 (I): N 117.448 117.448 118.302 -0.854 RESID 77 (I): HA 3.331 3.331 3.479 -0.148 RESID 77 (I): C 177.919 177.919 178.366 -0.447 RESID 77 (I): CA 60.494 60.494 63.396 -2.902 RESID 77 (I): CB 34.722 34.722 36.265 -1.543 RESID 77 (I): H 8.193 8.193 8.261 -0.068 RESID 78 (N): N 119.831 119.831 119.920 -0.089 RESID 78 (N): HA 4.218 4.218 4.456 -0.238 RESID 78 (N): C 177.228 177.228 177.821 -0.593 RESID 78 (N): CA 57.791 57.791 57.038 0.753 RESID 78 (N): CB 39.304 39.304 38.258 1.046 RESID 78 (N): H 8.224 8.224 7.847 0.377 RESID 79 (D): N 119.402 119.402 120.634 -1.232 RESID 79 (D): HA 4.489 4.489 4.635 -0.146 RESID 79 (D): C 177.600 177.600 178.230 -0.630 RESID 79 (D): CA 57.575 57.575 56.816 0.759 RESID 79 (D): CB 39.917 39.917 41.016 -1.099 RESID 79 (D): H 8.028 8.028 7.841 0.187 RESID 80 (L): N 122.293 122.293 122.162 0.131 RESID 80 (L): HA 3.488 3.488 3.681 -0.193 RESID 80 (L): C 178.561 178.561 178.533 0.028 RESID 80 (L): CA 59.332 59.332 58.431 0.901 RESID 80 (L): CB 42.380 42.380 41.075 1.305 RESID 80 (L): H 8.491 8.491 8.447 0.044 RESID 81 (C): N 114.479 114.479 115.766 -1.287 RESID 81 (C): HA 3.931 3.931 4.051 -0.120 RESID 81 (C): C 176.754 176.754 177.400 -0.646 RESID 81 (C): CA 63.543 63.543 63.795 -0.252 RESID 81 (C): CB 26.657 26.657 27.136 -0.479 RESID 81 (C): H 8.169 8.169 8.135 0.034 RESID 82 (F): N 115.964 115.964 120.222 -4.258 RESID 82 (F): HA 4.322 4.322 4.222 0.100 RESID 82 (F): C 178.485 178.485 176.954 1.531 RESID 82 (F): CA 60.876 60.876 61.039 -0.163 RESID 82 (F): CB 39.831 39.831 39.465 0.366 RESID 82 (F): H 7.863 7.863 7.486 0.377 RESID 83 (E): N 116.314 116.314 118.004 -1.690 RESID 83 (E): HA 4.045 4.045 4.127 -0.082 RESID 83 (E): C 177.877 177.877 178.167 -0.290 RESID 83 (E): CA 58.745 58.745 58.426 0.319 RESID 83 (E): CB 30.278 30.278 30.238 0.039 RESID 83 (E): H 9.049 9.049 8.632 0.417 RESID 84 (L): N 116.042 116.042 118.239 -2.197 RESID 84 (L): HA 4.237 4.237 3.905 0.332 RESID 84 (L): C 175.868 175.868 177.233 -1.365 RESID 84 (L): CA 53.657 53.657 55.644 -1.987 RESID 84 (L): CB 40.104 40.104 42.125 -2.021 RESID 84 (L): H 7.713 7.713 7.722 -0.009 RESID 85 (D): N 116.940 116.940 113.589 3.351 RESID 85 (D): HA 4.250 4.250 4.142 0.108 RESID 85 (D): C 174.424 174.424 175.937 -1.513 RESID 85 (D): CA 54.685 54.685 55.880 -1.195 RESID 85 (D): CB 38.821 38.821 39.413 -0.593 RESID 85 (D): H 7.164 7.164 7.623 -0.459 RESID 87 (P): HA 4.406 4.406 4.673 -0.267 RESID 87 (P): C 177.572 177.572 176.064 1.508 RESID 87 (P): CA 63.159 63.159 62.522 0.637 RESID 87 (P): CB 32.260 32.260 31.567 0.692 RESID 88 (L): N 122.410 122.410 126.056 -3.646 RESID 88 (L): HA 3.931 3.931 4.327 -0.396 RESID 88 (L): C 179.214 179.214 178.466 0.748 RESID 88 (L): CA 57.281 57.281 55.588 1.693 RESID 88 (L): CB 41.080 41.080 42.637 -1.557 RESID 88 (L): H 8.271 8.271 8.540 -0.269 RESID 91 (E): N 121.224 121.224 123.789 -2.565 RESID 91 (E): HA 3.537 3.537 4.148 -0.611 RESID 91 (E): C 176.926 176.926 177.307 -0.381 RESID 91 (E): CA 61.079 61.079 59.073 2.006 RESID 91 (E): CB 29.485 29.485 29.256 0.229 RESID 91 (E): H 7.775 7.775 8.002 -0.227 RESID 92 (I): N 115.836 115.836 120.973 -5.137 RESID 92 (I): HA 3.910 3.910 4.009 -0.099 RESID 92 (I): C 177.704 177.704 175.698 2.006 RESID 92 (I): CA 66.030 66.030 64.556 1.474 RESID 92 (I): CB 34.451 34.451 34.685 -0.234 RESID 92 (I): H 8.259 8.259 8.519 -0.260 RESID 93 (P): HA 4.117 4.117 4.183 -0.066 RESID 93 (P): C 178.653 178.653 178.322 0.331 RESID 93 (P): CA 66.003 66.003 65.977 0.026 RESID 93 (P): CB 31.136 31.136 31.195 -0.059 RESID 94 (L): N 114.952 114.952 115.786 -0.834 RESID 94 (L): HA 4.126 4.126 4.301 -0.175 RESID 94 (L): C 180.119 180.119 179.207 0.912 RESID 94 (L): CA 57.785 57.785 57.712 0.073 RESID 94 (L): CB 42.760 42.760 41.259 1.501 RESID 94 (L): H 7.657 7.657 7.479 0.178 RESID 95 (V): N 119.986 119.986 119.117 0.869 RESID 95 (V): HA 4.008 4.008 4.212 -0.204 RESID 95 (V): C 177.559 177.559 176.985 0.574 RESID 95 (V): CA 66.666 66.666 64.936 1.730 RESID 95 (V): CB 31.714 31.714 32.765 -1.051 RESID 95 (V): H 8.873 8.873 8.039 0.834 RESID 96 (S): N 111.863 111.863 113.096 -1.233 RESID 96 (S): HA 4.598 4.598 4.123 0.475 RESID 96 (S): C 175.113 175.113 174.981 0.132 RESID 96 (S): CA 59.163 59.163 59.000 0.163 RESID 96 (S): CB 63.552 63.552 62.580 0.972 RESID 96 (S): H 7.823 7.823 7.861 -0.038 RESID 97 (I): N 120.300 120.300 121.176 -0.876 RESID 97 (I): HA 3.819 3.819 3.525 0.294 RESID 97 (I): C 174.601 174.601 177.141 -2.540 RESID 97 (I): CA 63.804 63.804 63.610 0.194 RESID 97 (I): CB 39.059 39.059 38.437 0.622 RESID 97 (I): H 7.014 7.014 7.360 -0.346 RESID 98 (W): N 120.222 120.222 115.365 4.857 RESID 98 (W): HA 4.062 4.062 2.355 1.707 RESID 98 (W): C 176.502 176.502 175.282 1.220 RESID 98 (W): CA 57.790 57.790 57.736 0.054 RESID 98 (W): CB 28.963 28.963 26.625 2.338 RESID 98 (W): H 7.651 7.651 7.615 0.036 RESID 99 (G): N 109.003 109.003 105.653 3.350 RESID 99 (G): C 170.846 170.846 171.323 -0.477 RESID 99 (G): CA 44.637 44.637 43.611 1.026 RESID 99 (G): H 7.240 7.240 7.274 -0.034 RESID 100 (P): HA 4.299 4.299 4.228 0.071 RESID 100 (P): C 176.200 176.200 175.902 0.298 RESID 100 (P): CA 63.004 63.004 62.943 0.061 RESID 100 (P): CB 31.808 31.808 31.392 0.416 N HA C CA CB H RESID 3 (L): -2.113 -0.281 0.067 1.058 -0.172 -0.259 RESID 4 (G): 1.424 ----- 0.685 0.862 ----- 0.359 RESID 5 (S): -1.393 0.162 -0.173 0.086 0.195 0.061 RESID 6 (M): 1.223 -0.121 -0.408 -1.263 -0.016 -0.240 RESID 7 (D): 2.094 -0.162 -0.163 -0.591 1.523 -0.524 RESID 8 (A): 2.082 -0.135 0.068 -0.154 -0.314 0.626 RESID 9 (E): 0.209 0.155 -0.874 -0.995 1.270 0.393 RESID 10 (S): 0.031 0.040 -0.685 -1.257 0.626 0.168 RESID 11 (I): 0.968 -0.045 -1.067 -0.403 0.214 0.250 RESID 12 (R): 4.034 -0.231 0.824 2.064 -0.197 0.314 RESID 13 (L): 2.562 0.219 1.865 0.437 0.374 0.393 RESID 16 (E): -2.982 0.114 0.721 -0.042 -0.096 -0.484 RESID 17 (N): 0.223 0.088 0.133 -0.665 -0.543 -0.448 RESID 18 (L): 3.971 -0.084 -0.687 0.022 1.028 0.287 RESID 19 (W): -2.281 -0.124 0.053 0.246 -0.497 0.670 RESID 20 (A): -2.928 0.051 1.053 -0.027 0.020 -0.839 RESID 21 (W): -1.196 -0.392 -0.146 2.293 -1.396 -0.418 RESID 22 (L): 1.337 -0.080 -0.362 -0.295 0.410 0.306 RESID 23 (V): -0.456 0.004 0.477 0.079 0.203 0.174 RESID 24 (R): 1.166 -0.112 0.660 0.653 -0.254 0.170 RESID 25 (L): 0.993 -0.236 0.683 0.678 0.117 0.078 RESID 26 (L): 0.134 -0.130 0.055 0.198 0.141 -0.195 RESID 27 (S): 1.296 -0.260 -0.411 1.176 -0.037 0.183 RESID 28 (K): -1.044 0.013 -0.260 -0.332 -0.391 -0.363 RESID 29 (N): 0.819 0.014 -1.613 0.865 1.903 -0.120 RESID 30 (P): ----- -0.026 1.142 0.821 -0.576 ----- RESID 31 (E): 1.314 -0.035 0.509 0.089 -0.990 -0.253 RESID 32 (W): 0.635 -0.403 0.093 1.657 -0.671 0.560 RESID 33 (L): -3.701 0.314 -0.730 0.156 0.218 -0.446 RESID 34 (S): -2.041 -0.065 -0.265 0.375 0.268 0.038 RESID 35 (A): -3.242 0.013 0.983 -0.114 -0.345 -0.145 RESID 36 (K): 0.762 -0.182 0.359 -1.009 -1.326 0.541 RESID 37 (L): -0.539 -0.136 -0.157 0.192 -0.228 0.281 RESID 38 (R): -2.950 -0.057 -0.871 -0.890 -0.059 -0.509 RESID 39 (S): -2.074 0.036 0.493 -0.461 0.873 -0.110 RESID 40 (F): -1.163 0.153 0.122 0.012 1.754 0.573 RESID 41 (L): -0.374 0.097 -1.397 0.942 1.262 -0.221 RESID 42 (P): ----- -0.186 0.754 -0.520 -0.636 ----- RESID 43 (T): 1.338 -0.199 -0.092 1.822 1.333 0.033 RESID 44 (M): -1.839 0.090 -0.952 -0.416 0.451 0.332 RESID 45 (D): -5.244 -0.265 -0.112 0.955 1.071 -0.402 RESID 46 (L): 2.334 -0.301 -0.198 -0.038 0.013 0.400 RESID 47 (D): 1.561 0.137 0.235 -1.284 0.630 -0.212 RESID 48 (C): -2.288 0.025 0.235 -0.865 0.784 0.419 RESID 49 (S): -5.527 -0.067 -0.490 1.888 1.411 0.081 RESID 50 (Y): -1.092 0.171 -1.311 -1.840 0.743 0.413 RESID 51 (E): 3.435 -0.146 -0.298 0.103 0.148 -0.116 RESID 52 (P): ----- -0.131 -1.463 0.822 -0.668 ----- RESID 53 (S): -4.316 -0.036 0.029 -0.246 2.737 -0.600 RESID 54 (N): -1.451 0.027 -0.631 -0.843 0.831 -0.334 RESID 55 (P): ----- -0.262 -0.829 -0.147 0.324 ----- RESID 56 (E): -1.247 -0.167 -0.006 -0.690 0.268 -0.948 RESID 57 (V): 0.724 -0.271 0.160 0.247 0.221 0.251 RESID 58 (I): -0.596 0.006 0.298 1.125 1.041 -0.621 RESID 59 (H): -2.813 -0.288 -0.010 -0.539 -0.407 -0.456 RESID 60 (R): -1.475 0.000 0.685 0.647 0.658 -0.404 RESID 61 (Q): 1.021 -0.016 -0.074 0.404 -0.609 0.933 RESID 62 (L): -2.395 0.056 -0.161 1.034 0.722 0.065 RESID 63 (N): -1.272 -0.071 0.757 0.525 0.405 -0.352 RESID 64 (R): 0.612 -0.053 0.210 0.567 -0.075 0.111 RESID 65 (L): 0.879 -0.061 -0.134 0.756 0.909 -0.169 RESID 66 (F): -1.396 -0.488 2.057 1.293 -0.278 0.563 RESID 67 (A): -1.472 -0.007 -0.506 -0.313 -0.532 0.393 RESID 68 (Q): -1.438 -0.107 0.234 0.115 -0.953 -0.170 RESID 69 (G): 1.943 ----- 0.240 -1.393 ----- -0.479 RESID 70 (M): -0.779 -0.149 0.695 -1.481 -1.630 -0.232 RESID 71 (A): -3.295 -0.181 1.431 0.846 -0.196 0.307 RESID 72 (T): 1.116 -0.240 -1.394 0.517 -0.335 -0.316 RESID 73 (W): -0.411 -0.017 -0.718 -0.174 0.218 -0.457 RESID 74 (K): -4.205 -0.304 0.030 0.185 -0.056 0.801 RESID 75 (S): -0.294 -0.111 -1.212 0.463 0.251 -0.589 RESID 76 (F): -2.521 -0.254 -0.970 0.145 -0.605 0.077 RESID 77 (I): -0.854 -0.148 -0.447 -2.902 -1.543 -0.068 RESID 78 (N): -0.089 -0.238 -0.593 0.753 1.046 0.377 RESID 79 (D): -1.232 -0.146 -0.630 0.759 -1.099 0.187 RESID 80 (L): 0.131 -0.193 0.028 0.901 1.305 0.044 RESID 81 (C): -1.287 -0.120 -0.646 -0.252 -0.479 0.034 RESID 82 (F): -4.258 0.100 1.531 -0.163 0.366 0.377 RESID 83 (E): -1.690 -0.082 -0.290 0.319 0.039 0.417 RESID 84 (L): -2.197 0.332 -1.365 -1.987 -2.021 -0.009 RESID 85 (D): 3.351 0.108 -1.513 -1.195 -0.593 -0.459 RESID 87 (P): ----- -0.267 1.508 0.637 0.692 ----- RESID 88 (L): -3.646 -0.396 0.748 1.693 -1.557 -0.269 RESID 91 (E): -2.565 -0.611 -0.381 2.006 0.229 -0.227 RESID 92 (I): -5.137 -0.099 2.006 1.474 -0.234 -0.260 RESID 93 (P): ----- -0.066 0.331 0.026 -0.059 ----- RESID 94 (L): -0.834 -0.175 0.912 0.073 1.501 0.178 RESID 95 (V): 0.869 -0.204 0.574 1.730 -1.051 0.834 RESID 96 (S): -1.233 0.475 0.132 0.163 0.972 -0.038 RESID 97 (I): -0.876 0.294 -2.540 0.194 0.622 -0.346 RESID 98 (W): 4.857 1.707 1.220 0.054 2.338 0.036 RESID 99 (G): 3.350 ----- -0.477 1.026 ----- -0.034 RESID 100 (P): ----- 0.071 0.298 0.061 0.416 ----- DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 86 Average Difference: 0.569 +/- 2.204 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 97 Average Difference: 0.034 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 94 Average Difference: 0.020 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 94 Average Difference: -0.169 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 91 Average Difference: -0.149 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 86 Average Difference: 0.001 +/- 0.395 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.460 -0.050 RESID 2 (P): C 176.929 176.929 176.206 0.723 RESID 2 (P): CA 63.141 63.141 63.339 -0.198 RESID 2 (P): CB 32.234 32.234 32.428 -0.194 RESID 3 (L): N 121.746 121.746 119.251 2.495 RESID 3 (L): HA 4.277 4.277 4.665 -0.388 RESID 3 (L): C 177.789 177.789 177.269 0.520 RESID 3 (L): CA 55.367 55.367 54.387 0.980 RESID 3 (L): CB 42.157 42.157 43.337 -1.180 RESID 3 (L): H 8.420 8.420 7.582 0.838 RESID 4 (G): N 109.400 109.400 109.953 -0.553 RESID 4 (G): C 174.208 174.208 174.024 0.184 RESID 4 (G): CA 45.255 45.255 45.288 -0.033 RESID 4 (G): H 8.326 8.326 8.537 -0.211 RESID 5 (S): N 115.339 115.339 117.047 -1.708 RESID 5 (S): HA 4.363 4.363 4.844 -0.481 RESID 5 (S): C 174.549 174.549 174.270 0.279 RESID 5 (S): CA 58.443 58.443 58.050 0.393 RESID 5 (S): CB 63.773 63.773 65.071 -1.298 RESID 5 (S): H 8.098 8.098 8.372 -0.274 RESID 6 (M): N 121.404 121.404 123.511 -2.107 RESID 6 (M): HA 4.427 4.427 4.424 0.003 RESID 6 (M): C 175.724 175.724 174.927 0.797 RESID 6 (M): CA 55.612 55.612 55.939 -0.327 RESID 6 (M): CB 32.874 32.874 33.002 -0.128 RESID 6 (M): H 8.326 8.326 8.836 -0.510 RESID 7 (D): N 120.769 120.769 116.945 3.824 RESID 7 (D): HA 4.517 4.517 4.988 -0.471 RESID 7 (D): C 176.111 176.111 176.373 -0.262 RESID 7 (D): CA 54.136 54.136 54.121 0.015 RESID 7 (D): CB 41.285 41.285 40.279 1.006 RESID 7 (D): H 8.114 8.114 8.314 -0.200 RESID 8 (A): N 123.543 123.543 122.167 1.376 RESID 8 (A): HA 4.059 4.059 4.263 -0.204 RESID 8 (A): C 178.788 178.788 178.928 -0.140 RESID 8 (A): CA 53.931 53.931 54.420 -0.489 RESID 8 (A): CB 18.927 18.927 18.923 0.004 RESID 8 (A): H 8.248 8.248 7.333 0.915 RESID 9 (E): N 118.034 118.034 118.643 -0.609 RESID 9 (E): HA 4.126 4.126 4.113 0.013 RESID 9 (E): C 177.485 177.485 178.409 -0.924 RESID 9 (E): CA 57.840 57.840 58.851 -1.011 RESID 9 (E): CB 29.602 29.602 28.064 1.538 RESID 9 (E): H 8.255 8.255 8.573 -0.318 RESID 10 (S): N 115.260 115.260 115.962 -0.702 RESID 10 (S): HA 4.232 4.232 4.242 -0.010 RESID 10 (S): C 175.552 175.552 175.359 0.193 RESID 10 (S): CA 60.015 60.015 61.265 -1.250 RESID 10 (S): CB 63.225 63.225 62.668 0.557 RESID 10 (S): H 7.992 7.992 7.983 0.009 RESID 11 (I): N 121.199 121.199 120.102 1.097 RESID 11 (I): HA 3.890 3.890 4.035 -0.145 RESID 11 (I): C 176.411 176.411 177.303 -0.892 RESID 11 (I): CA 62.750 62.750 62.585 0.165 RESID 11 (I): CB 38.273 38.273 38.261 0.012 RESID 11 (I): H 7.729 7.729 7.449 0.280 RESID 12 (R): N 121.248 121.248 119.481 1.767 RESID 12 (R): HA 4.113 4.113 4.325 -0.212 RESID 12 (R): C 176.970 176.970 176.570 0.400 RESID 12 (R): CA 57.077 57.077 56.271 0.806 RESID 12 (R): CB 30.496 30.496 30.565 -0.069 RESID 12 (R): H 7.853 7.853 7.416 0.437 RESID 13 (L): N 120.701 120.701 119.018 1.683 RESID 13 (L): HA 4.218 4.218 4.000 0.218 RESID 13 (L): C 177.620 177.620 176.698 0.922 RESID 13 (L): CA 55.297 55.297 55.581 -0.284 RESID 13 (L): CB 42.174 42.174 40.873 1.301 RESID 13 (L): H 8.020 8.020 8.654 -0.634 RESID 16 (E): N 120.417 120.417 122.920 -2.503 RESID 16 (E): HA 4.125 4.125 3.941 0.184 RESID 16 (E): C 178.929 178.929 178.379 0.550 RESID 16 (E): CA 59.605 59.605 60.114 -0.509 RESID 16 (E): CB 29.391 29.391 29.618 -0.227 RESID 16 (E): H 8.465 8.465 8.297 0.168 RESID 17 (N): N 118.855 118.855 117.910 0.945 RESID 17 (N): HA 4.619 4.619 4.704 -0.085 RESID 17 (N): C 177.835 177.835 177.560 0.275 RESID 17 (N): CA 55.538 55.538 54.964 0.574 RESID 17 (N): CB 38.211 38.211 38.330 -0.118 RESID 17 (N): H 8.428 8.428 8.266 0.162 RESID 18 (L): N 123.972 123.972 122.192 1.780 RESID 18 (L): HA 4.220 4.220 4.147 0.073 RESID 18 (L): C 178.248 178.248 178.240 0.008 RESID 18 (L): CA 57.885 57.885 58.550 -0.665 RESID 18 (L): CB 41.697 41.697 41.800 -0.103 RESID 18 (L): H 8.208 8.208 8.116 0.092 RESID 19 (W): N 119.362 119.362 120.533 -1.171 RESID 19 (W): HA 4.166 4.166 4.210 -0.044 RESID 19 (W): C 177.617 177.617 177.695 -0.078 RESID 19 (W): CA 60.896 60.896 60.917 -0.021 RESID 19 (W): CB 29.427 29.427 29.551 -0.124 RESID 19 (W): H 8.316 8.316 8.752 -0.436 RESID 20 (A): N 118.581 118.581 120.797 -2.216 RESID 20 (A): HA 4.050 4.050 4.020 0.030 RESID 20 (A): C 180.422 180.422 179.670 0.752 RESID 20 (A): CA 55.164 55.164 54.804 0.360 RESID 20 (A): CB 18.040 18.040 18.216 -0.176 RESID 20 (A): H 7.957 7.957 7.839 0.118 RESID 21 (W): N 119.753 119.753 121.298 -1.545 RESID 21 (W): HA 3.893 3.893 4.330 -0.437 RESID 21 (W): C 177.494 177.494 177.412 0.082 RESID 21 (W): CA 62.098 62.098 59.916 2.182 RESID 21 (W): CB 28.643 28.643 30.240 -1.597 RESID 21 (W): H 8.043 8.043 8.294 -0.251 RESID 22 (L): N 122.136 122.136 121.468 0.668 RESID 22 (L): HA 3.439 3.439 3.603 -0.164 RESID 22 (L): C 178.075 178.075 178.534 -0.459 RESID 22 (L): CA 57.755 57.755 58.011 -0.256 RESID 22 (L): CB 41.970 41.970 41.687 0.283 RESID 22 (L): H 8.553 8.553 8.454 0.099 RESID 23 (V): N 118.034 118.034 117.673 0.361 RESID 23 (V): HA 3.313 3.313 3.343 -0.030 RESID 23 (V): C 178.401 178.401 177.965 0.436 RESID 23 (V): CA 67.124 67.124 66.476 0.648 RESID 23 (V): CB 31.300 31.300 30.595 0.705 RESID 23 (V): H 8.341 8.341 8.199 0.142 RESID 24 (R): N 120.377 120.377 119.049 1.328 RESID 24 (R): HA 3.814 3.814 3.941 -0.127 RESID 24 (R): C 179.205 179.205 178.691 0.514 RESID 24 (R): CA 60.104 60.104 59.297 0.806 RESID 24 (R): CB 30.036 30.036 30.140 -0.104 RESID 24 (R): H 7.856 7.856 7.345 0.511 RESID 25 (L): N 121.668 121.668 120.778 0.890 RESID 25 (L): HA 3.663 3.663 3.838 -0.175 RESID 25 (L): C 179.943 179.943 179.219 0.724 RESID 25 (L): CA 58.048 58.048 57.391 0.657 RESID 25 (L): CB 41.028 41.028 40.897 0.131 RESID 25 (L): H 7.838 7.838 7.889 -0.051 RESID 26 (L): N 118.308 118.308 117.741 0.567 RESID 26 (L): HA 3.911 3.911 4.017 -0.106 RESID 26 (L): C 179.471 179.471 179.422 0.049 RESID 26 (L): CA 57.473 57.473 57.245 0.228 RESID 26 (L): CB 41.029 41.029 40.817 0.212 RESID 26 (L): H 8.247 8.247 8.307 -0.060 RESID 27 (S): N 115.768 115.768 113.989 1.779 RESID 27 (S): HA 4.020 4.020 4.210 -0.190 RESID 27 (S): C 174.990 174.990 175.324 -0.334 RESID 27 (S): CA 61.755 61.755 60.499 1.256 RESID 27 (S): CB 62.755 62.755 62.997 -0.242 RESID 27 (S): H 8.436 8.436 7.763 0.673 RESID 28 (K): N 117.644 117.644 117.196 0.448 RESID 28 (K): HA 4.314 4.314 4.327 -0.013 RESID 28 (K): C 175.979 175.979 176.691 -0.712 RESID 28 (K): CA 56.187 56.187 56.840 -0.653 RESID 28 (K): CB 32.791 32.791 32.560 0.231 RESID 28 (K): H 7.014 7.014 7.325 -0.311 RESID 29 (N): N 118.347 118.347 117.150 1.197 RESID 29 (N): HA 5.282 5.282 5.276 0.006 RESID 29 (N): C 171.835 171.835 173.142 -1.307 RESID 29 (N): CA 52.325 52.325 51.491 0.834 RESID 29 (N): CB 41.626 41.626 39.283 2.343 RESID 29 (N): H 7.611 7.611 7.604 0.007 RESID 30 (P): HA 4.451 4.451 4.421 0.030 RESID 30 (P): C 179.560 179.560 178.142 1.418 RESID 30 (P): CA 65.869 65.869 65.054 0.815 RESID 30 (P): CB 31.402 31.402 31.886 -0.484 RESID 31 (E): N 119.636 119.636 118.477 1.159 RESID 31 (E): HA 4.126 4.126 4.070 0.056 RESID 31 (E): C 179.253 179.253 178.521 0.732 RESID 31 (E): CA 59.672 59.672 59.368 0.304 RESID 31 (E): CB 28.365 28.365 29.142 -0.777 RESID 31 (E): H 8.593 8.593 8.732 -0.139 RESID 32 (W): N 122.293 122.293 121.613 0.680 RESID 32 (W): HA 4.033 4.033 4.420 -0.387 RESID 32 (W): C 178.055 178.055 177.883 0.172 RESID 32 (W): CA 61.856 61.856 60.736 1.120 RESID 32 (W): CB 29.116 29.116 29.814 -0.698 RESID 32 (W): H 7.933 7.933 7.365 0.568 RESID 33 (L): N 117.409 117.409 120.976 -3.567 RESID 33 (L): HA 3.890 3.890 3.857 0.033 RESID 33 (L): C 177.934 177.934 178.708 -0.774 RESID 33 (L): CA 58.178 58.178 57.718 0.460 RESID 33 (L): CB 41.558 41.558 41.406 0.152 RESID 33 (L): H 8.012 8.012 8.367 -0.355 RESID 34 (S): N 113.257 113.257 115.465 -2.208 RESID 34 (S): HA 3.975 3.975 3.995 -0.020 RESID 34 (S): C 176.363 176.363 176.446 -0.083 RESID 34 (S): CA 62.194 62.194 61.700 0.494 RESID 34 (S): CB 62.739 62.739 62.600 0.139 RESID 34 (S): H 8.335 8.335 8.485 -0.150 RESID 35 (A): N 121.511 121.511 125.001 -3.490 RESID 35 (A): HA 3.957 3.957 3.910 0.047 RESID 35 (A): C 180.728 180.728 179.734 0.994 RESID 35 (A): CA 54.889 54.889 54.963 -0.074 RESID 35 (A): CB 17.775 17.775 18.077 -0.302 RESID 35 (A): H 7.391 7.391 7.552 -0.161 RESID 36 (K): N 118.386 118.386 117.420 0.966 RESID 36 (K): HA 3.834 3.834 3.956 -0.122 RESID 36 (K): C 179.578 179.578 179.212 0.366 RESID 36 (K): CA 56.597 56.597 57.862 -1.265 RESID 36 (K): CB 30.483 30.483 31.813 -1.330 RESID 36 (K): H 7.823 7.823 7.208 0.615 RESID 37 (L): N 119.480 119.480 119.532 -0.052 RESID 37 (L): HA 3.890 3.890 4.106 -0.216 RESID 37 (L): C 178.529 178.529 178.766 -0.237 RESID 37 (L): CA 58.647 58.647 58.042 0.605 RESID 37 (L): CB 41.148 41.148 41.342 -0.194 RESID 37 (L): H 8.725 8.725 8.461 0.264 RESID 38 (R): N 115.612 115.612 118.494 -2.882 RESID 38 (R): HA 3.997 3.997 4.049 -0.052 RESID 38 (R): C 177.661 177.661 177.773 -0.112 RESID 38 (R): CA 58.512 58.512 59.218 -0.706 RESID 38 (R): CB 29.935 29.935 30.038 -0.103 RESID 38 (R): H 7.446 7.446 8.051 -0.605 RESID 39 (S): N 111.883 111.883 113.103 -1.220 RESID 39 (S): HA 4.160 4.160 4.166 -0.006 RESID 39 (S): C 175.401 175.401 174.843 0.558 RESID 39 (S): CA 60.359 60.359 60.555 -0.196 RESID 39 (S): CB 63.228 63.228 62.721 0.507 RESID 39 (S): H 7.353 7.353 7.312 0.041 RESID 40 (F): N 117.136 117.136 118.201 -1.065 RESID 40 (F): HA 4.614 4.614 4.537 0.077 RESID 40 (F): C 175.852 175.852 175.635 0.217 RESID 40 (F): CA 59.710 59.710 59.304 0.406 RESID 40 (F): CB 41.694 41.694 39.864 1.830 RESID 40 (F): H 7.792 7.792 7.358 0.434 RESID 41 (L): N 119.050 119.050 119.513 -0.463 RESID 41 (L): HA 4.877 4.877 4.652 0.225 RESID 41 (L): C 174.510 174.510 175.373 -0.863 RESID 41 (L): CA 52.092 52.092 52.382 -0.290 RESID 41 (L): CB 42.037 42.037 42.565 -0.528 RESID 41 (L): H 8.114 8.114 8.181 -0.067 RESID 42 (P): HA 4.302 4.302 4.511 -0.209 RESID 42 (P): C 177.620 177.620 176.610 1.010 RESID 42 (P): CA 63.771 63.771 63.942 -0.171 RESID 42 (P): CB 31.681 31.681 32.325 -0.644 RESID 43 (T): N 109.752 109.752 109.080 0.672 RESID 43 (T): HA 4.256 4.256 4.517 -0.261 RESID 43 (T): C 174.467 174.467 174.157 0.310 RESID 43 (T): CA 61.657 61.657 59.484 2.173 RESID 43 (T): CB 69.450 69.450 68.549 0.901 RESID 43 (T): H 7.671 7.671 7.728 -0.057 RESID 44 (M): N 121.568 121.568 120.390 1.178 RESID 44 (M): HA 4.363 4.363 4.539 -0.176 RESID 44 (M): C 175.373 175.373 175.393 -0.020 RESID 44 (M): CA 55.710 55.710 55.852 -0.143 RESID 44 (M): CB 32.989 32.989 31.489 1.500 RESID 44 (M): H 8.037 8.037 7.562 0.475 RESID 45 (D): N 121.980 121.980 126.966 -4.986 RESID 45 (D): HA 4.521 4.521 4.799 -0.278 RESID 45 (D): C 176.022 176.022 175.871 0.151 RESID 45 (D): CA 54.371 54.371 54.291 0.080 RESID 45 (D): CB 41.147 41.147 41.629 -0.482 RESID 45 (D): H 8.230 8.230 8.582 -0.352 RESID 46 (L): N 122.192 122.192 119.421 2.771 RESID 46 (L): HA 4.144 4.144 4.706 -0.562 RESID 46 (L): C 177.018 177.018 177.062 -0.044 RESID 46 (L): CA 55.913 55.913 55.398 0.515 RESID 46 (L): CB 42.176 42.176 42.488 -0.312 RESID 46 (L): H 8.028 8.028 7.976 0.052 RESID 47 (D): N 120.573 120.573 119.872 0.701 RESID 47 (D): HA 4.525 4.525 4.324 0.201 RESID 47 (D): C 176.370 176.370 176.172 0.198 RESID 47 (D): CA 54.207 54.207 55.781 -1.574 RESID 47 (D): CB 41.154 41.154 40.665 0.489 RESID 47 (D): H 8.238 8.238 8.357 -0.119 RESID 48 (C): N 118.464 118.464 119.707 -1.243 RESID 48 (C): HA 4.429 4.429 4.418 0.011 RESID 48 (C): C 174.340 174.340 173.979 0.361 RESID 48 (C): CA 58.513 58.513 58.720 -0.207 RESID 48 (C): CB 27.953 27.953 27.215 0.737 RESID 48 (C): H 8.068 8.068 7.672 0.396 RESID 49 (S): N 116.784 116.784 124.706 -7.922 RESID 49 (S): HA 4.302 4.302 4.188 0.114 RESID 49 (S): C 173.897 173.897 174.175 -0.278 RESID 49 (S): CA 58.718 58.718 56.808 1.910 RESID 49 (S): CB 63.636 63.636 61.623 2.014 RESID 49 (S): H 8.185 8.185 8.331 -0.146 RESID 50 (Y): N 120.886 120.886 124.575 -3.689 RESID 50 (Y): HA 4.512 4.512 4.254 0.258 RESID 50 (Y): C 174.818 174.818 176.463 -1.645 RESID 50 (Y): CA 57.486 57.486 59.284 -1.798 RESID 50 (Y): CB 38.796 38.796 37.951 0.845 RESID 50 (Y): H 7.776 7.776 6.896 0.880 RESID 51 (E): N 122.800 122.800 116.093 6.707 RESID 51 (E): HA 4.555 4.555 4.823 -0.268 RESID 51 (E): C 174.508 174.508 173.720 0.788 RESID 51 (E): CA 53.928 53.928 52.574 1.354 RESID 51 (E): CB 30.225 30.225 30.911 -0.686 RESID 51 (E): H 8.026 8.026 7.797 0.229 RESID 52 (P): HA 4.302 4.302 4.406 -0.104 RESID 52 (P): C 176.065 176.065 177.787 -1.722 RESID 52 (P): CA 63.684 63.684 62.611 1.073 RESID 52 (P): CB 31.563 31.563 32.213 -0.650 RESID 53 (S): N 110.611 110.611 115.945 -5.334 RESID 53 (S): HA 4.302 4.302 4.384 -0.082 RESID 53 (S): C 173.858 173.858 174.082 -0.224 RESID 53 (S): CA 58.508 58.508 58.356 0.152 RESID 53 (S): CB 63.636 63.636 61.274 2.362 RESID 53 (S): H 7.934 7.934 8.646 -0.712 RESID 54 (N): N 121.155 121.155 122.816 -1.661 RESID 54 (N): HA 4.878 4.878 4.727 0.151 RESID 54 (N): C 174.167 174.167 175.066 -0.899 RESID 54 (N): CA 51.471 51.471 52.567 -1.096 RESID 54 (N): CB 39.004 39.004 37.699 1.305 RESID 54 (N): H 7.666 7.666 8.122 -0.456 RESID 55 (P): HA 4.029 4.029 4.158 -0.129 RESID 55 (P): C 177.787 177.787 178.798 -1.011 RESID 55 (P): CA 65.586 65.586 65.975 -0.389 RESID 55 (P): CB 32.363 32.363 32.020 0.343 RESID 56 (E): N 117.292 117.292 117.533 -0.241 RESID 56 (E): HA 4.070 4.070 4.293 -0.223 RESID 56 (E): C 179.258 179.258 179.011 0.247 RESID 56 (E): CA 59.472 59.472 59.504 -0.032 RESID 56 (E): CB 29.124 29.124 28.980 0.144 RESID 56 (E): H 8.153 8.153 8.791 -0.638 RESID 57 (V): N 120.730 120.730 121.165 -0.435 RESID 57 (V): HA 3.568 3.568 3.878 -0.310 RESID 57 (V): C 178.039 178.039 177.923 0.116 RESID 57 (V): CA 65.965 65.965 66.454 -0.489 RESID 57 (V): CB 31.985 31.985 31.624 0.361 RESID 57 (V): H 7.556 7.556 7.287 0.269 RESID 58 (I): N 119.892 119.892 119.861 0.031 RESID 58 (I): HA 3.710 3.710 3.667 0.043 RESID 58 (I): C 178.096 178.096 177.854 0.242 RESID 58 (I): CA 65.212 65.212 64.525 0.687 RESID 58 (I): CB 37.318 37.318 36.295 1.023 RESID 58 (I): H 7.784 7.784 8.595 -0.811 RESID 59 (H): N 117.644 117.644 119.764 -2.120 RESID 59 (H): HA 4.147 4.147 4.225 -0.078 RESID 59 (H): C 177.576 177.576 177.644 -0.068 RESID 59 (H): CA 60.495 60.495 60.378 0.117 RESID 59 (H): CB 30.279 30.279 30.394 -0.115 RESID 59 (H): H 8.350 8.350 8.529 -0.179 RESID 60 (R): N 118.248 118.248 119.138 -0.890 RESID 60 (R): HA 4.046 4.046 3.827 0.219 RESID 60 (R): C 179.642 179.642 178.808 0.834 RESID 60 (R): CA 59.946 59.946 59.417 0.529 RESID 60 (R): CB 30.307 30.307 30.054 0.253 RESID 60 (R): H 7.776 7.776 8.048 -0.272 RESID 61 (Q): N 119.475 119.475 118.625 0.850 RESID 61 (Q): HA 4.066 4.066 4.088 -0.022 RESID 61 (Q): C 178.650 178.650 178.710 -0.060 RESID 61 (Q): CA 59.025 59.025 58.736 0.289 RESID 61 (Q): CB 28.152 28.152 28.764 -0.612 RESID 61 (Q): H 8.460 8.460 7.724 0.736 RESID 62 (L): N 117.882 117.882 120.156 -2.274 RESID 62 (L): HA 4.128 4.128 4.097 0.031 RESID 62 (L): C 179.260 179.260 179.070 0.190 RESID 62 (L): CA 57.995 57.995 57.257 0.738 RESID 62 (L): CB 41.631 41.631 40.966 0.665 RESID 62 (L): H 8.742 8.742 8.671 0.071 RESID 63 (N): N 117.409 117.409 118.169 -0.760 RESID 63 (N): HA 4.230 4.230 4.289 -0.059 RESID 63 (N): C 178.050 178.050 177.183 0.867 RESID 63 (N): CA 56.665 56.665 56.457 0.208 RESID 63 (N): CB 38.678 38.678 38.476 0.202 RESID 63 (N): H 8.279 8.279 8.414 -0.135 RESID 64 (R): N 119.753 119.753 119.142 0.611 RESID 64 (R): HA 4.042 4.042 4.113 -0.071 RESID 64 (R): C 178.914 178.914 178.846 0.068 RESID 64 (R): CA 58.860 58.860 58.324 0.536 RESID 64 (R): CB 29.769 29.769 29.726 0.043 RESID 64 (R): H 7.784 7.784 7.731 0.053 RESID 65 (L): N 120.009 120.009 119.535 0.474 RESID 65 (L): HA 3.939 3.939 4.068 -0.129 RESID 65 (L): C 178.481 178.481 178.849 -0.368 RESID 65 (L): CA 58.307 58.307 57.688 0.619 RESID 65 (L): CB 42.457 42.457 41.636 0.821 RESID 65 (L): H 7.779 7.779 7.950 -0.171 RESID 66 (F): N 118.503 118.503 119.774 -1.271 RESID 66 (F): HA 3.975 3.975 4.574 -0.599 RESID 66 (F): C 178.269 178.269 176.371 1.898 RESID 66 (F): CA 60.837 60.837 59.904 0.933 RESID 66 (F): CB 38.751 38.751 39.319 -0.568 RESID 66 (F): H 8.287 8.287 7.803 0.484 RESID 67 (A): N 119.206 119.206 120.548 -1.342 RESID 67 (A): HA 3.899 3.899 4.078 -0.179 RESID 67 (A): C 178.876 178.876 179.597 -0.721 RESID 67 (A): CA 53.658 53.658 54.227 -0.569 RESID 67 (A): CB 18.041 18.041 18.692 -0.651 RESID 67 (A): H 7.902 7.902 7.790 0.112 RESID 68 (Q): N 115.534 115.534 117.553 -2.019 RESID 68 (Q): HA 4.115 4.115 4.208 -0.093 RESID 68 (Q): C 177.274 177.274 176.899 0.375 RESID 68 (Q): CA 56.396 56.396 56.931 -0.535 RESID 68 (Q): CB 28.841 28.841 29.817 -0.976 RESID 68 (Q): H 7.572 7.572 7.788 -0.216 RESID 69 (G): N 106.861 106.861 105.469 1.392 RESID 69 (G): C 173.690 173.690 173.269 0.421 RESID 69 (G): CA 43.887 43.887 45.176 -1.289 RESID 69 (G): H 7.486 7.486 7.920 -0.434 RESID 70 (M): N 119.355 119.355 119.880 -0.525 RESID 70 (M): HA 4.117 4.117 4.099 0.018 RESID 70 (M): C 177.743 177.743 176.852 0.891 RESID 70 (M): CA 57.396 57.396 58.518 -1.122 RESID 70 (M): CB 30.638 30.638 32.005 -1.367 RESID 70 (M): H 8.245 8.245 8.301 -0.056 RESID 71 (A): N 120.691 120.691 123.501 -2.810 RESID 71 (A): HA 4.063 4.063 4.164 -0.101 RESID 71 (A): C 181.027 181.027 179.573 1.454 RESID 71 (A): CA 55.642 55.642 54.577 1.065 RESID 71 (A): CB 17.565 17.565 17.994 -0.429 RESID 71 (A): H 8.624 8.624 8.262 0.362 RESID 72 (T): N 116.354 116.354 115.683 0.671 RESID 72 (T): HA 3.825 3.825 3.968 -0.143 RESID 72 (T): C 174.861 174.861 176.015 -1.154 RESID 72 (T): CA 66.992 66.992 67.329 -0.337 RESID 72 (T): CB 68.355 68.355 68.447 -0.092 RESID 72 (T): H 7.525 7.525 7.899 -0.374 RESID 73 (W): N 122.292 122.292 122.486 -0.194 RESID 73 (W): HA 4.331 4.331 4.185 0.146 RESID 73 (W): C 176.757 176.757 177.490 -0.733 RESID 73 (W): CA 60.559 60.559 61.253 -0.694 RESID 73 (W): CB 30.356 30.356 29.762 0.594 RESID 73 (W): H 8.090 8.090 8.070 0.020 RESID 74 (K): N 115.768 115.768 118.269 -2.501 RESID 74 (K): HA 3.739 3.739 3.989 -0.250 RESID 74 (K): C 178.957 178.957 179.397 -0.440 RESID 74 (K): CA 60.433 60.433 60.162 0.271 RESID 74 (K): CB 32.322 32.322 32.126 0.196 RESID 74 (K): H 9.001 9.001 7.532 1.469 RESID 75 (S): N 115.378 115.378 115.890 -0.512 RESID 75 (S): HA 4.211 4.211 4.312 -0.101 RESID 75 (S): C 175.465 175.465 176.427 -0.962 RESID 75 (S): CA 61.999 61.999 61.563 0.436 RESID 75 (S): CB 63.160 63.160 62.861 0.298 RESID 75 (S): H 7.604 7.604 8.221 -0.617 RESID 76 (F): N 121.707 121.707 123.611 -1.904 RESID 76 (F): HA 4.016 4.016 4.299 -0.283 RESID 76 (F): C 175.983 175.983 177.055 -1.072 RESID 76 (F): CA 61.482 61.482 61.560 -0.079 RESID 76 (F): CB 38.279 38.279 38.955 -0.676 RESID 76 (F): H 8.200 8.200 8.349 -0.149 RESID 77 (I): N 117.448 117.448 118.632 -1.184 RESID 77 (I): HA 3.331 3.331 3.440 -0.109 RESID 77 (I): C 177.919 177.919 178.014 -0.095 RESID 77 (I): CA 60.494 60.494 63.599 -3.105 RESID 77 (I): CB 34.722 34.722 36.337 -1.615 RESID 77 (I): H 8.193 8.193 8.436 -0.243 RESID 78 (N): N 119.831 119.831 119.913 -0.082 RESID 78 (N): HA 4.218 4.218 4.381 -0.163 RESID 78 (N): C 177.228 177.228 177.365 -0.137 RESID 78 (N): CA 57.791 57.791 56.942 0.849 RESID 78 (N): CB 39.304 39.304 38.583 0.721 RESID 78 (N): H 8.224 8.224 8.387 -0.163 RESID 79 (D): N 119.402 119.402 120.598 -1.196 RESID 79 (D): HA 4.489 4.489 4.518 -0.029 RESID 79 (D): C 177.600 177.600 178.418 -0.818 RESID 79 (D): CA 57.575 57.575 57.379 0.196 RESID 79 (D): CB 39.917 39.917 40.894 -0.977 RESID 79 (D): H 8.028 8.028 7.898 0.130 RESID 80 (L): N 122.293 122.293 121.796 0.497 RESID 80 (L): HA 3.488 3.488 3.599 -0.111 RESID 80 (L): C 178.561 178.561 177.668 0.893 RESID 80 (L): CA 59.332 59.332 58.265 1.067 RESID 80 (L): CB 42.380 42.380 41.167 1.213 RESID 80 (L): H 8.491 8.491 8.346 0.145 RESID 81 (C): N 114.479 114.479 116.822 -2.343 RESID 81 (C): HA 3.931 3.931 4.029 -0.098 RESID 81 (C): C 176.754 176.754 177.131 -0.377 RESID 81 (C): CA 63.543 63.543 62.973 0.570 RESID 81 (C): CB 26.657 26.657 26.249 0.408 RESID 81 (C): H 8.169 8.169 8.259 -0.090 RESID 82 (F): N 115.964 115.964 120.846 -4.882 RESID 82 (F): HA 4.322 4.322 4.228 0.094 RESID 82 (F): C 178.485 178.485 176.587 1.898 RESID 82 (F): CA 60.876 60.876 61.196 -0.320 RESID 82 (F): CB 39.831 39.831 39.687 0.144 RESID 82 (F): H 7.863 7.863 7.577 0.286 RESID 83 (E): N 116.314 116.314 116.704 -0.390 RESID 83 (E): HA 4.045 4.045 4.246 -0.201 RESID 83 (E): C 177.877 177.877 178.039 -0.162 RESID 83 (E): CA 58.745 58.745 57.748 0.997 RESID 83 (E): CB 30.278 30.278 30.639 -0.360 RESID 83 (E): H 9.049 9.049 8.445 0.604 RESID 84 (L): N 116.042 116.042 121.236 -5.194 RESID 84 (L): HA 4.237 4.237 4.030 0.207 RESID 84 (L): C 175.868 175.868 176.049 -0.181 RESID 84 (L): CA 53.657 53.657 54.314 -0.657 RESID 84 (L): CB 40.104 40.104 38.888 1.216 RESID 84 (L): H 7.713 7.713 7.469 0.244 RESID 85 (D): N 116.940 116.940 120.180 -3.240 RESID 85 (D): HA 4.250 4.250 4.202 0.048 RESID 85 (D): C 174.424 174.424 175.627 -1.203 RESID 85 (D): CA 54.685 54.685 56.431 -1.746 RESID 85 (D): CB 38.821 38.821 40.016 -1.195 RESID 85 (D): H 7.164 7.164 8.280 -1.116 RESID 87 (P): HA 4.406 4.406 4.409 -0.003 RESID 87 (P): C 177.572 177.572 176.705 0.867 RESID 87 (P): CA 63.159 63.159 62.700 0.459 RESID 87 (P): CB 32.260 32.260 31.848 0.412 RESID 88 (L): N 122.410 122.410 126.536 -4.126 RESID 88 (L): HA 3.931 3.931 4.067 -0.136 RESID 88 (L): C 179.214 179.214 178.206 1.008 RESID 88 (L): CA 57.281 57.281 56.248 1.033 RESID 88 (L): CB 41.080 41.080 42.188 -1.107 RESID 88 (L): H 8.271 8.271 8.450 -0.179 RESID 91 (E): N 121.224 121.224 122.573 -1.349 RESID 91 (E): HA 3.537 3.537 4.095 -0.558 RESID 91 (E): C 176.926 176.926 177.257 -0.331 RESID 91 (E): CA 61.079 61.079 59.464 1.615 RESID 91 (E): CB 29.485 29.485 28.384 1.101 RESID 91 (E): H 7.775 7.775 8.801 -1.026 RESID 92 (I): N 115.836 115.836 120.624 -4.788 RESID 92 (I): HA 3.910 3.910 4.113 -0.203 RESID 92 (I): C 177.704 177.704 175.656 2.048 RESID 92 (I): CA 66.030 66.030 64.474 1.556 RESID 92 (I): CB 34.451 34.451 34.849 -0.398 RESID 92 (I): H 8.259 8.259 8.500 -0.241 RESID 93 (P): HA 4.117 4.117 4.228 -0.111 RESID 93 (P): C 178.653 178.653 177.834 0.819 RESID 93 (P): CA 66.003 66.003 65.898 0.105 RESID 93 (P): CB 31.136 31.136 31.185 -0.049 RESID 94 (L): N 114.952 114.952 116.307 -1.355 RESID 94 (L): HA 4.126 4.126 4.280 -0.154 RESID 94 (L): C 180.119 180.119 179.721 0.398 RESID 94 (L): CA 57.785 57.785 57.220 0.565 RESID 94 (L): CB 42.760 42.760 41.653 1.107 RESID 94 (L): H 7.657 7.657 7.661 -0.004 RESID 95 (V): N 119.986 119.986 120.420 -0.434 RESID 95 (V): HA 4.008 4.008 3.912 0.096 RESID 95 (V): C 177.559 177.559 177.442 0.117 RESID 95 (V): CA 66.666 66.666 66.346 0.320 RESID 95 (V): CB 31.714 31.714 31.838 -0.124 RESID 95 (V): H 8.873 8.873 8.702 0.171 RESID 96 (S): N 111.863 111.863 114.948 -3.085 RESID 96 (S): HA 4.598 4.598 4.495 0.103 RESID 96 (S): C 175.113 175.113 176.583 -1.470 RESID 96 (S): CA 59.163 59.163 60.498 -1.335 RESID 96 (S): CB 63.552 63.552 62.795 0.757 RESID 96 (S): H 7.823 7.823 8.437 -0.614 RESID 97 (I): N 120.300 120.300 122.010 -1.710 RESID 97 (I): HA 3.819 3.819 4.084 -0.265 RESID 97 (I): C 174.601 174.601 176.753 -2.152 RESID 97 (I): CA 63.804 63.804 64.057 -0.253 RESID 97 (I): CB 39.059 39.059 38.814 0.245 RESID 97 (I): H 7.014 7.014 7.776 -0.762 RESID 98 (W): N 120.222 120.222 119.276 0.946 RESID 98 (W): HA 4.062 4.062 4.579 -0.517 RESID 98 (W): C 176.502 176.502 175.044 1.458 RESID 98 (W): CA 57.790 57.790 57.131 0.659 RESID 98 (W): CB 28.963 28.963 31.645 -2.682 RESID 98 (W): H 7.651 7.651 7.817 -0.166 RESID 99 (G): N 109.003 109.003 109.707 -0.704 RESID 99 (G): C 170.846 170.846 172.038 -1.192 RESID 99 (G): CA 44.637 44.637 43.534 1.103 RESID 99 (G): H 7.240 7.240 7.981 -0.741 RESID 100 (P): HA 4.299 4.299 4.617 -0.318 RESID 100 (P): C 176.200 176.200 176.074 0.126 RESID 100 (P): CA 63.004 63.004 61.485 1.519 RESID 100 (P): CB 31.808 31.808 31.471 0.337 N HA C CA CB H RESID 3 (L): 2.495 -0.388 0.520 0.980 -1.180 0.838 RESID 4 (G): -0.553 ----- 0.184 -0.033 ----- -0.211 RESID 5 (S): -1.708 -0.481 0.279 0.393 -1.298 -0.274 RESID 6 (M): -2.107 0.003 0.797 -0.327 -0.128 -0.510 RESID 7 (D): 3.824 -0.471 -0.262 0.015 1.006 -0.200 RESID 8 (A): 1.376 -0.204 -0.140 -0.489 0.004 0.915 RESID 9 (E): -0.609 0.013 -0.924 -1.011 1.538 -0.318 RESID 10 (S): -0.702 -0.010 0.193 -1.250 0.557 0.009 RESID 11 (I): 1.097 -0.145 -0.892 0.165 0.012 0.280 RESID 12 (R): 1.767 -0.212 0.400 0.806 -0.069 0.437 RESID 13 (L): 1.683 0.218 0.922 -0.284 1.301 -0.634 RESID 16 (E): -2.503 0.184 0.550 -0.509 -0.227 0.168 RESID 17 (N): 0.945 -0.085 0.275 0.574 -0.118 0.162 RESID 18 (L): 1.780 0.073 0.008 -0.665 -0.103 0.092 RESID 19 (W): -1.171 -0.044 -0.078 -0.021 -0.124 -0.436 RESID 20 (A): -2.216 0.030 0.752 0.360 -0.176 0.118 RESID 21 (W): -1.545 -0.437 0.082 2.182 -1.597 -0.251 RESID 22 (L): 0.668 -0.164 -0.459 -0.256 0.283 0.099 RESID 23 (V): 0.361 -0.030 0.436 0.648 0.705 0.142 RESID 24 (R): 1.328 -0.127 0.514 0.806 -0.104 0.511 RESID 25 (L): 0.890 -0.175 0.724 0.657 0.131 -0.051 RESID 26 (L): 0.567 -0.106 0.049 0.228 0.212 -0.060 RESID 27 (S): 1.779 -0.190 -0.334 1.256 -0.242 0.673 RESID 28 (K): 0.448 -0.013 -0.712 -0.653 0.231 -0.311 RESID 29 (N): 1.197 0.006 -1.307 0.834 2.343 0.007 RESID 30 (P): ----- 0.030 1.418 0.815 -0.484 ----- RESID 31 (E): 1.159 0.056 0.732 0.304 -0.777 -0.139 RESID 32 (W): 0.680 -0.387 0.172 1.120 -0.698 0.568 RESID 33 (L): -3.567 0.033 -0.774 0.460 0.152 -0.355 RESID 34 (S): -2.208 -0.020 -0.083 0.494 0.139 -0.150 RESID 35 (A): -3.490 0.047 0.994 -0.074 -0.302 -0.161 RESID 36 (K): 0.966 -0.122 0.366 -1.265 -1.330 0.615 RESID 37 (L): -0.052 -0.216 -0.237 0.605 -0.194 0.264 RESID 38 (R): -2.882 -0.052 -0.112 -0.706 -0.103 -0.605 RESID 39 (S): -1.220 -0.006 0.558 -0.196 0.507 0.041 RESID 40 (F): -1.065 0.077 0.217 0.406 1.830 0.434 RESID 41 (L): -0.463 0.225 -0.863 -0.290 -0.528 -0.067 RESID 42 (P): ----- -0.209 1.010 -0.171 -0.644 ----- RESID 43 (T): 0.672 -0.261 0.310 2.173 0.901 -0.057 RESID 44 (M): 1.178 -0.176 -0.020 -0.143 1.500 0.475 RESID 45 (D): -4.986 -0.278 0.151 0.080 -0.482 -0.352 RESID 46 (L): 2.771 -0.562 -0.044 0.515 -0.312 0.052 RESID 47 (D): 0.701 0.201 0.198 -1.574 0.489 -0.119 RESID 48 (C): -1.243 0.011 0.361 -0.207 0.737 0.396 RESID 49 (S): -7.922 0.114 -0.278 1.910 2.014 -0.146 RESID 50 (Y): -3.689 0.258 -1.645 -1.798 0.845 0.880 RESID 51 (E): 6.707 -0.268 0.788 1.354 -0.686 0.229 RESID 52 (P): ----- -0.104 -1.722 1.073 -0.650 ----- RESID 53 (S): -5.334 -0.082 -0.224 0.152 2.362 -0.712 RESID 54 (N): -1.661 0.151 -0.899 -1.096 1.305 -0.456 RESID 55 (P): ----- -0.129 -1.011 -0.389 0.343 ----- RESID 56 (E): -0.241 -0.223 0.247 -0.032 0.144 -0.638 RESID 57 (V): -0.435 -0.310 0.116 -0.489 0.361 0.269 RESID 58 (I): 0.031 0.043 0.242 0.687 1.023 -0.811 RESID 59 (H): -2.120 -0.078 -0.068 0.117 -0.115 -0.179 RESID 60 (R): -0.890 0.219 0.834 0.529 0.253 -0.272 RESID 61 (Q): 0.850 -0.022 -0.060 0.289 -0.612 0.736 RESID 62 (L): -2.274 0.031 0.190 0.738 0.665 0.071 RESID 63 (N): -0.760 -0.059 0.867 0.208 0.202 -0.135 RESID 64 (R): 0.611 -0.071 0.068 0.536 0.043 0.053 RESID 65 (L): 0.474 -0.129 -0.368 0.619 0.821 -0.171 RESID 66 (F): -1.271 -0.599 1.898 0.933 -0.568 0.484 RESID 67 (A): -1.342 -0.179 -0.721 -0.569 -0.651 0.112 RESID 68 (Q): -2.019 -0.093 0.375 -0.535 -0.976 -0.216 RESID 69 (G): 1.392 ----- 0.421 -1.289 ----- -0.434 RESID 70 (M): -0.525 0.018 0.891 -1.122 -1.367 -0.056 RESID 71 (A): -2.810 -0.101 1.454 1.065 -0.429 0.362 RESID 72 (T): 0.671 -0.143 -1.154 -0.337 -0.092 -0.374 RESID 73 (W): -0.194 0.146 -0.733 -0.694 0.594 0.020 RESID 74 (K): -2.501 -0.250 -0.440 0.271 0.196 1.469 RESID 75 (S): -0.512 -0.101 -0.962 0.436 0.298 -0.617 RESID 76 (F): -1.904 -0.283 -1.072 -0.079 -0.676 -0.149 RESID 77 (I): -1.184 -0.109 -0.095 -3.105 -1.615 -0.243 RESID 78 (N): -0.082 -0.163 -0.137 0.849 0.721 -0.163 RESID 79 (D): -1.196 -0.029 -0.818 0.196 -0.977 0.130 RESID 80 (L): 0.497 -0.111 0.893 1.067 1.213 0.145 RESID 81 (C): -2.343 -0.098 -0.377 0.570 0.408 -0.090 RESID 82 (F): -4.882 0.094 1.898 -0.320 0.144 0.286 RESID 83 (E): -0.390 -0.201 -0.162 0.997 -0.360 0.604 RESID 84 (L): -5.194 0.207 -0.181 -0.657 1.216 0.244 RESID 85 (D): -3.240 0.048 -1.203 -1.746 -1.195 -1.116 RESID 87 (P): ----- -0.003 0.867 0.459 0.412 ----- RESID 88 (L): -4.126 -0.136 1.008 1.033 -1.107 -0.179 RESID 91 (E): -1.349 -0.558 -0.331 1.615 1.101 -1.026 RESID 92 (I): -4.788 -0.203 2.048 1.556 -0.398 -0.241 RESID 93 (P): ----- -0.111 0.819 0.105 -0.049 ----- RESID 94 (L): -1.355 -0.154 0.398 0.565 1.107 -0.004 RESID 95 (V): -0.434 0.096 0.117 0.320 -0.124 0.171 RESID 96 (S): -3.085 0.103 -1.470 -1.335 0.757 -0.614 RESID 97 (I): -1.710 -0.265 -2.152 -0.253 0.245 -0.762 RESID 98 (W): 0.946 -0.517 1.458 0.659 -2.682 -0.166 RESID 99 (G): -0.704 ----- -1.192 1.103 ----- -0.741 RESID 100 (P): ----- -0.318 0.126 1.519 0.337 ----- DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 86 Average Difference: 0.770 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 97 Average Difference: 0.107 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 94 Average Difference: -0.055 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 94 Average Difference: -0.152 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 91 Average Difference: -0.077 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 86 Average Difference: 0.028 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.510 -0.100 RESID 2 (P): C 176.929 176.929 176.027 0.902 RESID 2 (P): CA 63.141 63.141 63.424 -0.283 RESID 2 (P): CB 32.234 32.234 32.227 0.007 RESID 3 (L): N 121.746 121.746 120.497 1.249 RESID 3 (L): HA 4.277 4.277 4.212 0.065 RESID 3 (L): C 177.789 177.789 177.243 0.546 RESID 3 (L): CA 55.367 55.367 54.481 0.886 RESID 3 (L): CB 42.157 42.157 42.073 0.084 RESID 3 (L): H 8.420 8.420 7.620 0.800 RESID 4 (G): N 109.400 109.400 112.165 -2.765 RESID 4 (G): C 174.208 174.208 174.714 -0.506 RESID 4 (G): CA 45.255 45.255 44.465 0.791 RESID 4 (G): H 8.326 8.326 7.923 0.403 RESID 5 (S): N 115.339 115.339 121.599 -6.260 RESID 5 (S): HA 4.363 4.363 4.014 0.349 RESID 5 (S): C 174.549 174.549 174.873 -0.324 RESID 5 (S): CA 58.443 58.443 60.781 -2.338 RESID 5 (S): CB 63.773 63.773 62.696 1.077 RESID 5 (S): H 8.098 8.098 8.701 -0.603 RESID 6 (M): N 121.404 121.404 115.081 6.323 RESID 6 (M): HA 4.427 4.427 4.102 0.325 RESID 6 (M): C 175.724 175.724 175.417 0.307 RESID 6 (M): CA 55.612 55.612 56.293 -0.681 RESID 6 (M): CB 32.874 32.874 30.536 2.338 RESID 6 (M): H 8.326 8.326 8.211 0.115 RESID 7 (D): N 120.769 120.769 119.882 0.887 RESID 7 (D): HA 4.517 4.517 4.669 -0.152 RESID 7 (D): C 176.111 176.111 176.616 -0.505 RESID 7 (D): CA 54.136 54.136 54.904 -0.767 RESID 7 (D): CB 41.285 41.285 40.494 0.791 RESID 7 (D): H 8.114 8.114 8.017 0.097 RESID 8 (A): N 123.543 123.543 121.269 2.274 RESID 8 (A): HA 4.059 4.059 4.278 -0.219 RESID 8 (A): C 178.788 178.788 178.712 0.076 RESID 8 (A): CA 53.931 53.931 53.846 0.085 RESID 8 (A): CB 18.927 18.927 18.732 0.195 RESID 8 (A): H 8.248 8.248 7.982 0.266 RESID 9 (E): N 118.034 118.034 119.145 -1.111 RESID 9 (E): HA 4.126 4.126 3.915 0.211 RESID 9 (E): C 177.485 177.485 178.632 -1.147 RESID 9 (E): CA 57.840 57.840 59.460 -1.620 RESID 9 (E): CB 29.602 29.602 28.853 0.749 RESID 9 (E): H 8.255 8.255 7.857 0.398 RESID 10 (S): N 115.260 115.260 115.180 0.080 RESID 10 (S): HA 4.232 4.232 4.214 0.018 RESID 10 (S): C 175.552 175.552 175.708 -0.156 RESID 10 (S): CA 60.015 60.015 61.095 -1.080 RESID 10 (S): CB 63.225 63.225 62.969 0.256 RESID 10 (S): H 7.992 7.992 8.113 -0.121 RESID 11 (I): N 121.199 121.199 120.246 0.953 RESID 11 (I): HA 3.890 3.890 4.047 -0.157 RESID 11 (I): C 176.411 176.411 177.455 -1.044 RESID 11 (I): CA 62.750 62.750 62.946 -0.196 RESID 11 (I): CB 38.273 38.273 38.353 -0.080 RESID 11 (I): H 7.729 7.729 7.556 0.173 RESID 12 (R): N 121.248 121.248 118.278 2.970 RESID 12 (R): HA 4.113 4.113 4.426 -0.313 RESID 12 (R): C 176.970 176.970 176.275 0.695 RESID 12 (R): CA 57.077 57.077 56.106 0.971 RESID 12 (R): CB 30.496 30.496 31.500 -1.004 RESID 12 (R): H 7.853 7.853 7.611 0.242 RESID 13 (L): N 120.701 120.701 117.284 3.417 RESID 13 (L): HA 4.218 4.218 3.977 0.241 RESID 13 (L): C 177.620 177.620 176.040 1.580 RESID 13 (L): CA 55.297 55.297 55.929 -0.632 RESID 13 (L): CB 42.174 42.174 40.611 1.563 RESID 13 (L): H 8.020 8.020 8.598 -0.578 RESID 16 (E): N 120.417 120.417 123.154 -2.737 RESID 16 (E): HA 4.125 4.125 4.155 -0.030 RESID 16 (E): C 178.929 178.929 178.263 0.666 RESID 16 (E): CA 59.605 59.605 59.551 0.054 RESID 16 (E): CB 29.391 29.391 29.912 -0.521 RESID 16 (E): H 8.465 8.465 9.020 -0.555 RESID 17 (N): N 118.855 118.855 118.789 0.066 RESID 17 (N): HA 4.619 4.619 4.586 0.033 RESID 17 (N): C 177.835 177.835 177.391 0.444 RESID 17 (N): CA 55.538 55.538 55.942 -0.404 RESID 17 (N): CB 38.211 38.211 38.593 -0.382 RESID 17 (N): H 8.428 8.428 8.931 -0.503 RESID 18 (L): N 123.972 123.972 121.580 2.392 RESID 18 (L): HA 4.220 4.220 4.262 -0.042 RESID 18 (L): C 178.248 178.248 177.939 0.309 RESID 18 (L): CA 57.885 57.885 57.700 0.185 RESID 18 (L): CB 41.697 41.697 42.067 -0.370 RESID 18 (L): H 8.208 8.208 7.619 0.589 RESID 19 (W): N 119.362 119.362 121.463 -2.101 RESID 19 (W): HA 4.166 4.166 4.304 -0.138 RESID 19 (W): C 177.617 177.617 177.283 0.334 RESID 19 (W): CA 60.896 60.896 60.282 0.614 RESID 19 (W): CB 29.427 29.427 29.664 -0.237 RESID 19 (W): H 8.316 8.316 7.877 0.439 RESID 20 (A): N 118.581 118.581 121.731 -3.150 RESID 20 (A): HA 4.050 4.050 3.809 0.241 RESID 20 (A): C 180.422 180.422 179.040 1.382 RESID 20 (A): CA 55.164 55.164 55.171 -0.007 RESID 20 (A): CB 18.040 18.040 17.833 0.207 RESID 20 (A): H 7.957 7.957 8.015 -0.058 RESID 21 (W): N 119.753 119.753 120.816 -1.063 RESID 21 (W): HA 3.893 3.893 4.236 -0.343 RESID 21 (W): C 177.494 177.494 177.759 -0.265 RESID 21 (W): CA 62.098 62.098 59.919 2.179 RESID 21 (W): CB 28.643 28.643 29.810 -1.167 RESID 21 (W): H 8.043 8.043 8.143 -0.100 RESID 22 (L): N 122.136 122.136 120.493 1.643 RESID 22 (L): HA 3.439 3.439 3.545 -0.106 RESID 22 (L): C 178.075 178.075 178.437 -0.362 RESID 22 (L): CA 57.755 57.755 57.946 -0.191 RESID 22 (L): CB 41.970 41.970 41.500 0.470 RESID 22 (L): H 8.553 8.553 8.127 0.426 RESID 23 (V): N 118.034 118.034 119.017 -0.983 RESID 23 (V): HA 3.313 3.313 3.257 0.056 RESID 23 (V): C 178.401 178.401 177.984 0.417 RESID 23 (V): CA 67.124 67.124 67.147 -0.023 RESID 23 (V): CB 31.300 31.300 30.971 0.329 RESID 23 (V): H 8.341 8.341 8.210 0.131 RESID 24 (R): N 120.377 120.377 118.395 1.982 RESID 24 (R): HA 3.814 3.814 4.026 -0.212 RESID 24 (R): C 179.205 179.205 178.857 0.348 RESID 24 (R): CA 60.104 60.104 57.520 2.584 RESID 24 (R): CB 30.036 30.036 29.447 0.589 RESID 24 (R): H 7.856 7.856 8.037 -0.181 RESID 25 (L): N 121.668 121.668 121.035 0.633 RESID 25 (L): HA 3.663 3.663 3.916 -0.253 RESID 25 (L): C 179.943 179.943 179.219 0.724 RESID 25 (L): CA 58.048 58.048 57.373 0.675 RESID 25 (L): CB 41.028 41.028 40.759 0.269 RESID 25 (L): H 7.838 7.838 7.854 -0.016 RESID 26 (L): N 118.308 118.308 118.301 0.007 RESID 26 (L): HA 3.911 3.911 4.034 -0.123 RESID 26 (L): C 179.471 179.471 179.352 0.119 RESID 26 (L): CA 57.473 57.473 57.523 -0.049 RESID 26 (L): CB 41.029 41.029 40.999 0.030 RESID 26 (L): H 8.247 8.247 8.200 0.047 RESID 27 (S): N 115.768 115.768 114.979 0.789 RESID 27 (S): HA 4.020 4.020 4.188 -0.168 RESID 27 (S): C 174.990 174.990 174.854 0.136 RESID 27 (S): CA 61.755 61.755 61.571 0.184 RESID 27 (S): CB 62.755 62.755 62.417 0.338 RESID 27 (S): H 8.436 8.436 8.085 0.351 RESID 28 (K): N 117.644 117.644 118.930 -1.286 RESID 28 (K): HA 4.314 4.314 4.311 0.003 RESID 28 (K): C 175.979 175.979 176.256 -0.277 RESID 28 (K): CA 56.187 56.187 56.711 -0.523 RESID 28 (K): CB 32.791 32.791 32.578 0.213 RESID 28 (K): H 7.014 7.014 7.449 -0.435 RESID 29 (N): N 118.347 118.347 117.994 0.353 RESID 29 (N): HA 5.282 5.282 5.191 0.091 RESID 29 (N): C 171.835 171.835 173.311 -1.476 RESID 29 (N): CA 52.325 52.325 51.368 0.957 RESID 29 (N): CB 41.626 41.626 38.966 2.660 RESID 29 (N): H 7.611 7.611 7.762 -0.151 RESID 30 (P): HA 4.451 4.451 4.522 -0.071 RESID 30 (P): C 179.560 179.560 177.886 1.674 RESID 30 (P): CA 65.869 65.869 64.895 0.974 RESID 30 (P): CB 31.402 31.402 31.979 -0.577 RESID 31 (E): N 119.636 119.636 118.156 1.480 RESID 31 (E): HA 4.126 4.126 4.209 -0.083 RESID 31 (E): C 179.253 179.253 178.970 0.283 RESID 31 (E): CA 59.672 59.672 59.539 0.133 RESID 31 (E): CB 28.365 28.365 28.947 -0.582 RESID 31 (E): H 8.593 8.593 8.959 -0.366 RESID 32 (W): N 122.293 122.293 122.225 0.068 RESID 32 (W): HA 4.033 4.033 4.505 -0.472 RESID 32 (W): C 178.055 178.055 178.161 -0.106 RESID 32 (W): CA 61.856 61.856 60.177 1.679 RESID 32 (W): CB 29.116 29.116 29.732 -0.616 RESID 32 (W): H 7.933 7.933 7.333 0.600 RESID 33 (L): N 117.409 117.409 121.110 -3.701 RESID 33 (L): HA 3.890 3.890 3.568 0.322 RESID 33 (L): C 177.934 177.934 178.718 -0.784 RESID 33 (L): CA 58.178 58.178 57.916 0.262 RESID 33 (L): CB 41.558 41.558 41.368 0.190 RESID 33 (L): H 8.012 8.012 8.533 -0.521 RESID 34 (S): N 113.257 113.257 114.638 -1.381 RESID 34 (S): HA 3.975 3.975 4.096 -0.121 RESID 34 (S): C 176.363 176.363 176.516 -0.153 RESID 34 (S): CA 62.194 62.194 61.893 0.301 RESID 34 (S): CB 62.739 62.739 62.654 0.085 RESID 34 (S): H 8.335 8.335 8.352 -0.017 RESID 35 (A): N 121.511 121.511 125.240 -3.729 RESID 35 (A): HA 3.957 3.957 3.901 0.056 RESID 35 (A): C 180.728 180.728 179.425 1.303 RESID 35 (A): CA 54.889 54.889 55.209 -0.320 RESID 35 (A): CB 17.775 17.775 18.263 -0.488 RESID 35 (A): H 7.391 7.391 7.292 0.099 RESID 36 (K): N 118.386 118.386 118.216 0.170 RESID 36 (K): HA 3.834 3.834 4.021 -0.187 RESID 36 (K): C 179.578 179.578 179.086 0.492 RESID 36 (K): CA 56.597 56.597 57.875 -1.278 RESID 36 (K): CB 30.483 30.483 31.743 -1.260 RESID 36 (K): H 7.823 7.823 7.488 0.335 RESID 37 (L): N 119.480 119.480 120.104 -0.624 RESID 37 (L): HA 3.890 3.890 4.015 -0.125 RESID 37 (L): C 178.529 178.529 178.625 -0.096 RESID 37 (L): CA 58.647 58.647 58.799 -0.152 RESID 37 (L): CB 41.148 41.148 41.374 -0.226 RESID 37 (L): H 8.725 8.725 8.549 0.176 RESID 38 (R): N 115.612 115.612 117.310 -1.698 RESID 38 (R): HA 3.997 3.997 4.051 -0.054 RESID 38 (R): C 177.661 177.661 177.788 -0.127 RESID 38 (R): CA 58.512 58.512 58.326 0.186 RESID 38 (R): CB 29.935 29.935 29.367 0.568 RESID 38 (R): H 7.446 7.446 8.238 -0.792 RESID 39 (S): N 111.883 111.883 114.845 -2.962 RESID 39 (S): HA 4.160 4.160 4.179 -0.019 RESID 39 (S): C 175.401 175.401 175.353 0.048 RESID 39 (S): CA 60.359 60.359 61.029 -0.669 RESID 39 (S): CB 63.228 63.228 63.133 0.095 RESID 39 (S): H 7.353 7.353 7.422 -0.069 RESID 40 (F): N 117.136 117.136 118.923 -1.787 RESID 40 (F): HA 4.614 4.614 4.386 0.228 RESID 40 (F): C 175.852 175.852 176.188 -0.336 RESID 40 (F): CA 59.710 59.710 60.069 -0.360 RESID 40 (F): CB 41.694 41.694 39.418 2.276 RESID 40 (F): H 7.792 7.792 7.766 0.026 RESID 41 (L): N 119.050 119.050 119.660 -0.610 RESID 41 (L): HA 4.877 4.877 4.755 0.122 RESID 41 (L): C 174.510 174.510 176.497 -1.987 RESID 41 (L): CA 52.092 52.092 52.856 -0.764 RESID 41 (L): CB 42.037 42.037 41.740 0.297 RESID 41 (L): H 8.114 8.114 8.082 0.032 RESID 42 (P): HA 4.302 4.302 4.565 -0.263 RESID 42 (P): C 177.620 177.620 176.951 0.669 RESID 42 (P): CA 63.771 63.771 64.060 -0.289 RESID 42 (P): CB 31.681 31.681 32.329 -0.648 RESID 43 (T): N 109.752 109.752 110.341 -0.589 RESID 43 (T): HA 4.256 4.256 4.568 -0.312 RESID 43 (T): C 174.467 174.467 174.016 0.451 RESID 43 (T): CA 61.657 61.657 59.874 1.783 RESID 43 (T): CB 69.450 69.450 68.490 0.960 RESID 43 (T): H 7.671 7.671 7.990 -0.319 RESID 44 (M): N 121.568 121.568 120.981 0.587 RESID 44 (M): HA 4.363 4.363 4.313 0.050 RESID 44 (M): C 175.373 175.373 175.515 -0.142 RESID 44 (M): CA 55.710 55.710 55.532 0.178 RESID 44 (M): CB 32.989 32.989 30.916 2.073 RESID 44 (M): H 8.037 8.037 7.613 0.424 RESID 45 (D): N 121.980 121.980 126.423 -4.443 RESID 45 (D): HA 4.521 4.521 4.869 -0.348 RESID 45 (D): C 176.022 176.022 176.164 -0.142 RESID 45 (D): CA 54.371 54.371 53.826 0.545 RESID 45 (D): CB 41.147 41.147 41.546 -0.399 RESID 45 (D): H 8.230 8.230 8.161 0.070 RESID 46 (L): N 122.192 122.192 120.567 1.625 RESID 46 (L): HA 4.144 4.144 4.504 -0.360 RESID 46 (L): C 177.018 177.018 176.640 0.378 RESID 46 (L): CA 55.913 55.913 55.903 0.010 RESID 46 (L): CB 42.176 42.176 42.168 0.008 RESID 46 (L): H 8.028 8.028 8.048 -0.020 RESID 47 (D): N 120.573 120.573 116.640 3.933 RESID 47 (D): HA 4.525 4.525 4.452 0.073 RESID 47 (D): C 176.370 176.370 176.021 0.349 RESID 47 (D): CA 54.207 54.207 54.334 -0.127 RESID 47 (D): CB 41.154 41.154 40.194 0.960 RESID 47 (D): H 8.238 8.238 8.243 -0.005 RESID 48 (C): N 118.464 118.464 119.619 -1.155 RESID 48 (C): HA 4.429 4.429 4.587 -0.158 RESID 48 (C): C 174.340 174.340 174.553 -0.213 RESID 48 (C): CA 58.513 58.513 57.953 0.560 RESID 48 (C): CB 27.953 27.953 26.518 1.435 RESID 48 (C): H 8.068 8.068 7.735 0.333 RESID 49 (S): N 116.784 116.784 117.536 -0.752 RESID 49 (S): HA 4.302 4.302 4.025 0.277 RESID 49 (S): C 173.897 173.897 174.558 -0.661 RESID 49 (S): CA 58.718 58.718 58.309 0.409 RESID 49 (S): CB 63.636 63.636 62.336 1.300 RESID 49 (S): H 8.185 8.185 7.966 0.219 RESID 50 (Y): N 120.886 120.886 122.823 -1.937 RESID 50 (Y): HA 4.512 4.512 4.414 0.098 RESID 50 (Y): C 174.818 174.818 176.427 -1.609 RESID 50 (Y): CA 57.486 57.486 58.327 -0.841 RESID 50 (Y): CB 38.796 38.796 38.109 0.687 RESID 50 (Y): H 7.776 7.776 7.004 0.772 RESID 51 (E): N 122.800 122.800 118.293 4.507 RESID 51 (E): HA 4.555 4.555 4.703 -0.148 RESID 51 (E): C 174.508 174.508 174.216 0.292 RESID 51 (E): CA 53.928 53.928 53.145 0.783 RESID 51 (E): CB 30.225 30.225 31.912 -1.687 RESID 51 (E): H 8.026 8.026 7.666 0.360 RESID 52 (P): HA 4.302 4.302 4.398 -0.096 RESID 52 (P): C 176.065 176.065 177.365 -1.300 RESID 52 (P): CA 63.684 63.684 62.920 0.764 RESID 52 (P): CB 31.563 31.563 32.232 -0.669 RESID 53 (S): N 110.611 110.611 114.729 -4.118 RESID 53 (S): HA 4.302 4.302 4.272 0.030 RESID 53 (S): C 173.858 173.858 173.452 0.406 RESID 53 (S): CA 58.508 58.508 58.323 0.185 RESID 53 (S): CB 63.636 63.636 61.613 2.023 RESID 53 (S): H 7.934 7.934 8.454 -0.520 RESID 54 (N): N 121.155 121.155 122.451 -1.296 RESID 54 (N): HA 4.878 4.878 4.804 0.074 RESID 54 (N): C 174.167 174.167 174.920 -0.753 RESID 54 (N): CA 51.471 51.471 52.957 -1.486 RESID 54 (N): CB 39.004 39.004 38.769 0.235 RESID 54 (N): H 7.666 7.666 7.739 -0.073 RESID 55 (P): HA 4.029 4.029 4.239 -0.210 RESID 55 (P): C 177.787 177.787 178.492 -0.705 RESID 55 (P): CA 65.586 65.586 65.912 -0.326 RESID 55 (P): CB 32.363 32.363 32.062 0.301 RESID 56 (E): N 117.292 117.292 117.512 -0.220 RESID 56 (E): HA 4.070 4.070 4.337 -0.267 RESID 56 (E): C 179.258 179.258 179.280 -0.022 RESID 56 (E): CA 59.472 59.472 59.323 0.149 RESID 56 (E): CB 29.124 29.124 29.201 -0.077 RESID 56 (E): H 8.153 8.153 8.889 -0.736 RESID 57 (V): N 120.730 120.730 121.156 -0.426 RESID 57 (V): HA 3.568 3.568 3.810 -0.242 RESID 57 (V): C 178.039 178.039 177.988 0.051 RESID 57 (V): CA 65.965 65.965 66.256 -0.291 RESID 57 (V): CB 31.985 31.985 31.608 0.377 RESID 57 (V): H 7.556 7.556 7.351 0.205 RESID 58 (I): N 119.892 119.892 119.745 0.147 RESID 58 (I): HA 3.710 3.710 3.941 -0.231 RESID 58 (I): C 178.096 178.096 178.337 -0.241 RESID 58 (I): CA 65.212 65.212 63.537 1.675 RESID 58 (I): CB 37.318 37.318 36.382 0.936 RESID 58 (I): H 7.784 7.784 8.188 -0.404 RESID 59 (H): N 117.644 117.644 119.584 -1.940 RESID 59 (H): HA 4.147 4.147 4.265 -0.118 RESID 59 (H): C 177.576 177.576 177.658 -0.082 RESID 59 (H): CA 60.495 60.495 59.523 0.972 RESID 59 (H): CB 30.279 30.279 30.319 -0.040 RESID 59 (H): H 8.350 8.350 8.429 -0.079 RESID 60 (R): N 118.248 118.248 119.320 -1.072 RESID 60 (R): HA 4.046 4.046 3.938 0.108 RESID 60 (R): C 179.642 179.642 178.507 1.135 RESID 60 (R): CA 59.946 59.946 60.072 -0.126 RESID 60 (R): CB 30.307 30.307 29.974 0.333 RESID 60 (R): H 7.776 7.776 7.986 -0.210 RESID 61 (Q): N 119.475 119.475 118.419 1.056 RESID 61 (Q): HA 4.066 4.066 4.051 0.015 RESID 61 (Q): C 178.650 178.650 178.511 0.139 RESID 61 (Q): CA 59.025 59.025 58.876 0.149 RESID 61 (Q): CB 28.152 28.152 28.439 -0.287 RESID 61 (Q): H 8.460 8.460 7.545 0.915 RESID 62 (L): N 117.882 117.882 119.615 -1.733 RESID 62 (L): HA 4.128 4.128 4.170 -0.042 RESID 62 (L): C 179.260 179.260 179.042 0.218 RESID 62 (L): CA 57.995 57.995 56.812 1.183 RESID 62 (L): CB 41.631 41.631 41.294 0.337 RESID 62 (L): H 8.742 8.742 8.445 0.297 RESID 63 (N): N 117.409 117.409 118.268 -0.859 RESID 63 (N): HA 4.230 4.230 4.316 -0.086 RESID 63 (N): C 178.050 178.050 177.624 0.426 RESID 63 (N): CA 56.665 56.665 56.450 0.215 RESID 63 (N): CB 38.678 38.678 38.592 0.086 RESID 63 (N): H 8.279 8.279 8.419 -0.140 RESID 64 (R): N 119.753 119.753 119.791 -0.038 RESID 64 (R): HA 4.042 4.042 4.074 -0.032 RESID 64 (R): C 178.914 178.914 178.736 0.178 RESID 64 (R): CA 58.860 58.860 58.805 0.055 RESID 64 (R): CB 29.769 29.769 29.743 0.026 RESID 64 (R): H 7.784 7.784 7.836 -0.052 RESID 65 (L): N 120.009 120.009 119.545 0.464 RESID 65 (L): HA 3.939 3.939 3.997 -0.058 RESID 65 (L): C 178.481 178.481 179.237 -0.756 RESID 65 (L): CA 58.307 58.307 57.629 0.678 RESID 65 (L): CB 42.457 42.457 41.402 1.055 RESID 65 (L): H 7.779 7.779 7.538 0.241 RESID 66 (F): N 118.503 118.503 120.156 -1.653 RESID 66 (F): HA 3.975 3.975 4.061 -0.086 RESID 66 (F): C 178.269 178.269 177.221 1.048 RESID 66 (F): CA 60.837 60.837 61.799 -0.962 RESID 66 (F): CB 38.751 38.751 38.763 -0.012 RESID 66 (F): H 8.287 8.287 8.324 -0.037 RESID 67 (A): N 119.206 119.206 120.317 -1.111 RESID 67 (A): HA 3.899 3.899 4.255 -0.356 RESID 67 (A): C 178.876 178.876 179.431 -0.555 RESID 67 (A): CA 53.658 53.658 54.180 -0.522 RESID 67 (A): CB 18.041 18.041 18.285 -0.244 RESID 67 (A): H 7.902 7.902 7.829 0.073 RESID 68 (Q): N 115.534 115.534 118.872 -3.338 RESID 68 (Q): HA 4.115 4.115 4.228 -0.113 RESID 68 (Q): C 177.274 177.274 176.932 0.342 RESID 68 (Q): CA 56.396 56.396 57.844 -1.448 RESID 68 (Q): CB 28.841 28.841 29.876 -1.035 RESID 68 (Q): H 7.572 7.572 8.159 -0.587 RESID 69 (G): N 106.861 106.861 104.902 1.959 RESID 69 (G): C 173.690 173.690 173.441 0.249 RESID 69 (G): CA 43.887 43.887 45.292 -1.405 RESID 69 (G): H 7.486 7.486 8.216 -0.730 RESID 70 (M): N 119.355 119.355 121.228 -1.873 RESID 70 (M): HA 4.117 4.117 3.606 0.511 RESID 70 (M): C 177.743 177.743 176.494 1.249 RESID 70 (M): CA 57.396 57.396 58.068 -0.672 RESID 70 (M): CB 30.638 30.638 31.732 -1.094 RESID 70 (M): H 8.245 8.245 8.229 0.016 RESID 71 (A): N 120.691 120.691 122.857 -2.166 RESID 71 (A): HA 4.063 4.063 4.009 0.054 RESID 71 (A): C 181.027 181.027 179.844 1.183 RESID 71 (A): CA 55.642 55.642 55.097 0.545 RESID 71 (A): CB 17.565 17.565 18.289 -0.724 RESID 71 (A): H 8.624 8.624 7.917 0.707 RESID 72 (T): N 116.354 116.354 114.474 1.880 RESID 72 (T): HA 3.825 3.825 4.033 -0.208 RESID 72 (T): C 174.861 174.861 176.192 -1.331 RESID 72 (T): CA 66.992 66.992 66.468 0.524 RESID 72 (T): CB 68.355 68.355 68.635 -0.280 RESID 72 (T): H 7.525 7.525 7.954 -0.429 RESID 73 (W): N 122.292 122.292 122.563 -0.271 RESID 73 (W): HA 4.331 4.331 4.338 -0.007 RESID 73 (W): C 176.757 176.757 177.501 -0.744 RESID 73 (W): CA 60.559 60.559 61.159 -0.600 RESID 73 (W): CB 30.356 30.356 29.970 0.386 RESID 73 (W): H 8.090 8.090 8.179 -0.089 RESID 74 (K): N 115.768 115.768 118.967 -3.199 RESID 74 (K): HA 3.739 3.739 3.923 -0.184 RESID 74 (K): C 178.957 178.957 179.187 -0.230 RESID 74 (K): CA 60.433 60.433 60.543 -0.110 RESID 74 (K): CB 32.322 32.322 32.161 0.161 RESID 74 (K): H 9.001 9.001 7.873 1.128 RESID 75 (S): N 115.378 115.378 115.701 -0.323 RESID 75 (S): HA 4.211 4.211 4.295 -0.084 RESID 75 (S): C 175.465 175.465 176.685 -1.220 RESID 75 (S): CA 61.999 61.999 62.051 -0.052 RESID 75 (S): CB 63.160 63.160 63.352 -0.192 RESID 75 (S): H 7.604 7.604 7.857 -0.253 RESID 76 (F): N 121.707 121.707 123.419 -1.712 RESID 76 (F): HA 4.016 4.016 4.173 -0.157 RESID 76 (F): C 175.983 175.983 177.133 -1.150 RESID 76 (F): CA 61.482 61.482 61.388 0.094 RESID 76 (F): CB 38.279 38.279 38.785 -0.506 RESID 76 (F): H 8.200 8.200 8.142 0.058 RESID 77 (I): N 117.448 117.448 118.426 -0.978 RESID 77 (I): HA 3.331 3.331 3.449 -0.118 RESID 77 (I): C 177.919 177.919 178.528 -0.609 RESID 77 (I): CA 60.494 60.494 63.520 -3.026 RESID 77 (I): CB 34.722 34.722 36.237 -1.515 RESID 77 (I): H 8.193 8.193 8.639 -0.446 RESID 78 (N): N 119.831 119.831 120.517 -0.686 RESID 78 (N): HA 4.218 4.218 4.631 -0.413 RESID 78 (N): C 177.228 177.228 177.700 -0.472 RESID 78 (N): CA 57.791 57.791 56.544 1.247 RESID 78 (N): CB 39.304 39.304 38.560 0.744 RESID 78 (N): H 8.224 8.224 8.238 -0.014 RESID 79 (D): N 119.402 119.402 120.712 -1.310 RESID 79 (D): HA 4.489 4.489 4.625 -0.136 RESID 79 (D): C 177.600 177.600 178.217 -0.617 RESID 79 (D): CA 57.575 57.575 57.926 -0.351 RESID 79 (D): CB 39.917 39.917 41.291 -1.374 RESID 79 (D): H 8.028 8.028 7.691 0.337 RESID 80 (L): N 122.293 122.293 122.397 -0.104 RESID 80 (L): HA 3.488 3.488 3.479 0.009 RESID 80 (L): C 178.561 178.561 178.127 0.434 RESID 80 (L): CA 59.332 59.332 58.160 1.172 RESID 80 (L): CB 42.380 42.380 41.306 1.074 RESID 80 (L): H 8.491 8.491 8.268 0.223 RESID 81 (C): N 114.479 114.479 115.431 -0.952 RESID 81 (C): HA 3.931 3.931 4.157 -0.226 RESID 81 (C): C 176.754 176.754 177.498 -0.744 RESID 81 (C): CA 63.543 63.543 61.518 2.025 RESID 81 (C): CB 26.657 26.657 26.490 0.167 RESID 81 (C): H 8.169 8.169 8.274 -0.105 RESID 82 (F): N 115.964 115.964 122.459 -6.495 RESID 82 (F): HA 4.322 4.322 4.275 0.047 RESID 82 (F): C 178.485 178.485 177.613 0.872 RESID 82 (F): CA 60.876 60.876 61.384 -0.508 RESID 82 (F): CB 39.831 39.831 39.492 0.339 RESID 82 (F): H 7.863 7.863 7.469 0.394 RESID 83 (E): N 116.314 116.314 118.015 -1.701 RESID 83 (E): HA 4.045 4.045 4.220 -0.175 RESID 83 (E): C 177.877 177.877 177.730 0.147 RESID 83 (E): CA 58.745 58.745 58.004 0.741 RESID 83 (E): CB 30.278 30.278 29.876 0.402 RESID 83 (E): H 9.049 9.049 8.724 0.325 RESID 84 (L): N 116.042 116.042 118.804 -2.762 RESID 84 (L): HA 4.237 4.237 4.053 0.184 RESID 84 (L): C 175.868 175.868 176.349 -0.481 RESID 84 (L): CA 53.657 53.657 54.234 -0.577 RESID 84 (L): CB 40.104 40.104 40.556 -0.452 RESID 84 (L): H 7.713 7.713 7.315 0.398 RESID 85 (D): N 116.940 116.940 115.631 1.309 RESID 85 (D): HA 4.250 4.250 4.094 0.156 RESID 85 (D): C 174.424 174.424 176.383 -1.959 RESID 85 (D): CA 54.685 54.685 57.112 -2.427 RESID 85 (D): CB 38.821 38.821 39.590 -0.770 RESID 85 (D): H 7.164 7.164 7.656 -0.492 RESID 87 (P): HA 4.406 4.406 4.465 -0.059 RESID 87 (P): C 177.572 177.572 176.346 1.226 RESID 87 (P): CA 63.159 63.159 62.772 0.387 RESID 87 (P): CB 32.260 32.260 32.299 -0.039 RESID 88 (L): N 122.410 122.410 124.319 -1.909 RESID 88 (L): HA 3.931 3.931 4.225 -0.294 RESID 88 (L): C 179.214 179.214 178.644 0.570 RESID 88 (L): CA 57.281 57.281 55.649 1.632 RESID 88 (L): CB 41.080 41.080 42.403 -1.323 RESID 88 (L): H 8.271 8.271 8.732 -0.461 RESID 91 (E): N 121.224 121.224 122.154 -0.930 RESID 91 (E): HA 3.537 3.537 4.144 -0.607 RESID 91 (E): C 176.926 176.926 177.949 -1.023 RESID 91 (E): CA 61.079 61.079 59.366 1.713 RESID 91 (E): CB 29.485 29.485 29.401 0.084 RESID 91 (E): H 7.775 7.775 8.067 -0.292 RESID 92 (I): N 115.836 115.836 121.369 -5.533 RESID 92 (I): HA 3.910 3.910 4.048 -0.138 RESID 92 (I): C 177.704 177.704 175.812 1.892 RESID 92 (I): CA 66.030 66.030 64.609 1.421 RESID 92 (I): CB 34.451 34.451 34.864 -0.413 RESID 92 (I): H 8.259 8.259 8.356 -0.097 RESID 93 (P): HA 4.117 4.117 4.496 -0.379 RESID 93 (P): C 178.653 178.653 179.461 -0.808 RESID 93 (P): CA 66.003 66.003 66.254 -0.251 RESID 93 (P): CB 31.136 31.136 31.533 -0.397 RESID 94 (L): N 114.952 114.952 116.320 -1.368 RESID 94 (L): HA 4.126 4.126 4.364 -0.238 RESID 94 (L): C 180.119 180.119 179.219 0.900 RESID 94 (L): CA 57.785 57.785 57.786 -0.001 RESID 94 (L): CB 42.760 42.760 41.401 1.359 RESID 94 (L): H 7.657 7.657 7.511 0.146 RESID 95 (V): N 119.986 119.986 120.640 -0.654 RESID 95 (V): HA 4.008 4.008 4.486 -0.478 RESID 95 (V): C 177.559 177.559 178.027 -0.468 RESID 95 (V): CA 66.666 66.666 65.261 1.405 RESID 95 (V): CB 31.714 31.714 31.986 -0.272 RESID 95 (V): H 8.873 8.873 8.284 0.589 RESID 96 (S): N 111.863 111.863 116.551 -4.688 RESID 96 (S): HA 4.598 4.598 4.338 0.260 RESID 96 (S): C 175.113 175.113 176.932 -1.819 RESID 96 (S): CA 59.163 59.163 60.270 -1.107 RESID 96 (S): CB 63.552 63.552 62.277 1.275 RESID 96 (S): H 7.823 7.823 8.864 -1.041 RESID 97 (I): N 120.300 120.300 122.040 -1.740 RESID 97 (I): HA 3.819 3.819 4.210 -0.391 RESID 97 (I): C 174.601 174.601 175.627 -1.026 RESID 97 (I): CA 63.804 63.804 62.624 1.180 RESID 97 (I): CB 39.059 39.059 38.419 0.640 RESID 97 (I): H 7.014 7.014 7.564 -0.550 RESID 98 (W): N 120.222 120.222 120.548 -0.326 RESID 98 (W): HA 4.062 4.062 4.727 -0.665 RESID 98 (W): C 176.502 176.502 175.227 1.275 RESID 98 (W): CA 57.790 57.790 55.557 2.233 RESID 98 (W): CB 28.963 28.963 30.739 -1.776 RESID 98 (W): H 7.651 7.651 7.745 -0.094 RESID 99 (G): N 109.003 109.003 108.390 0.613 RESID 99 (G): C 170.846 170.846 172.080 -1.234 RESID 99 (G): CA 44.637 44.637 43.801 0.836 RESID 99 (G): H 7.240 7.240 7.637 -0.397 RESID 100 (P): HA 4.299 4.299 4.542 -0.243 RESID 100 (P): C 176.200 176.200 176.068 0.132 RESID 100 (P): CA 63.004 63.004 63.229 -0.225 RESID 100 (P): CB 31.808 31.808 31.495 0.313 N HA C CA CB H RESID 3 (L): 1.249 0.065 0.546 0.886 0.084 0.800 RESID 4 (G): -2.765 ----- -0.506 0.791 ----- 0.403 RESID 5 (S): -6.260 0.349 -0.324 -2.338 1.077 -0.603 RESID 6 (M): 6.323 0.325 0.307 -0.681 2.338 0.115 RESID 7 (D): 0.887 -0.152 -0.505 -0.767 0.791 0.097 RESID 8 (A): 2.274 -0.219 0.076 0.085 0.195 0.266 RESID 9 (E): -1.111 0.211 -1.147 -1.620 0.749 0.398 RESID 10 (S): 0.080 0.018 -0.156 -1.080 0.256 -0.121 RESID 11 (I): 0.953 -0.157 -1.044 -0.196 -0.080 0.173 RESID 12 (R): 2.970 -0.313 0.695 0.971 -1.004 0.242 RESID 13 (L): 3.417 0.241 1.580 -0.632 1.563 -0.578 RESID 16 (E): -2.737 -0.030 0.666 0.054 -0.521 -0.555 RESID 17 (N): 0.066 0.033 0.444 -0.404 -0.382 -0.503 RESID 18 (L): 2.392 -0.042 0.309 0.185 -0.370 0.589 RESID 19 (W): -2.101 -0.138 0.334 0.614 -0.237 0.439 RESID 20 (A): -3.150 0.241 1.382 -0.007 0.207 -0.058 RESID 21 (W): -1.063 -0.343 -0.265 2.179 -1.167 -0.100 RESID 22 (L): 1.643 -0.106 -0.362 -0.191 0.470 0.426 RESID 23 (V): -0.983 0.056 0.417 -0.023 0.329 0.131 RESID 24 (R): 1.982 -0.212 0.348 2.584 0.589 -0.181 RESID 25 (L): 0.633 -0.253 0.724 0.675 0.269 -0.016 RESID 26 (L): 0.007 -0.123 0.119 -0.049 0.030 0.047 RESID 27 (S): 0.789 -0.168 0.136 0.184 0.338 0.351 RESID 28 (K): -1.286 0.003 -0.277 -0.523 0.213 -0.435 RESID 29 (N): 0.353 0.091 -1.476 0.957 2.660 -0.151 RESID 30 (P): ----- -0.071 1.674 0.974 -0.577 ----- RESID 31 (E): 1.480 -0.083 0.283 0.133 -0.582 -0.366 RESID 32 (W): 0.068 -0.472 -0.106 1.679 -0.616 0.600 RESID 33 (L): -3.701 0.322 -0.784 0.262 0.190 -0.521 RESID 34 (S): -1.381 -0.121 -0.153 0.301 0.085 -0.017 RESID 35 (A): -3.729 0.056 1.303 -0.320 -0.488 0.099 RESID 36 (K): 0.170 -0.187 0.492 -1.278 -1.260 0.335 RESID 37 (L): -0.624 -0.125 -0.096 -0.152 -0.226 0.176 RESID 38 (R): -1.698 -0.054 -0.127 0.186 0.568 -0.792 RESID 39 (S): -2.962 -0.019 0.048 -0.669 0.095 -0.069 RESID 40 (F): -1.787 0.228 -0.336 -0.360 2.276 0.026 RESID 41 (L): -0.610 0.122 -1.987 -0.764 0.297 0.032 RESID 42 (P): ----- -0.263 0.669 -0.289 -0.648 ----- RESID 43 (T): -0.589 -0.312 0.451 1.783 0.960 -0.319 RESID 44 (M): 0.587 0.050 -0.142 0.178 2.073 0.424 RESID 45 (D): -4.443 -0.348 -0.142 0.545 -0.399 0.070 RESID 46 (L): 1.625 -0.360 0.378 0.010 0.008 -0.020 RESID 47 (D): 3.933 0.073 0.349 -0.127 0.960 -0.005 RESID 48 (C): -1.155 -0.158 -0.213 0.560 1.435 0.333 RESID 49 (S): -0.752 0.277 -0.661 0.409 1.300 0.219 RESID 50 (Y): -1.937 0.098 -1.609 -0.841 0.687 0.772 RESID 51 (E): 4.507 -0.148 0.292 0.783 -1.687 0.360 RESID 52 (P): ----- -0.096 -1.300 0.764 -0.669 ----- RESID 53 (S): -4.118 0.030 0.406 0.185 2.023 -0.520 RESID 54 (N): -1.296 0.074 -0.753 -1.486 0.235 -0.073 RESID 55 (P): ----- -0.210 -0.705 -0.326 0.301 ----- RESID 56 (E): -0.220 -0.267 -0.022 0.149 -0.077 -0.736 RESID 57 (V): -0.426 -0.242 0.051 -0.291 0.377 0.205 RESID 58 (I): 0.147 -0.231 -0.241 1.675 0.936 -0.404 RESID 59 (H): -1.940 -0.118 -0.082 0.972 -0.040 -0.079 RESID 60 (R): -1.072 0.108 1.135 -0.126 0.333 -0.210 RESID 61 (Q): 1.056 0.015 0.139 0.149 -0.287 0.915 RESID 62 (L): -1.733 -0.042 0.218 1.183 0.337 0.297 RESID 63 (N): -0.859 -0.086 0.426 0.215 0.086 -0.140 RESID 64 (R): -0.038 -0.032 0.178 0.055 0.026 -0.052 RESID 65 (L): 0.464 -0.058 -0.756 0.678 1.055 0.241 RESID 66 (F): -1.653 -0.086 1.048 -0.962 -0.012 -0.037 RESID 67 (A): -1.111 -0.356 -0.555 -0.522 -0.244 0.073 RESID 68 (Q): -3.338 -0.113 0.342 -1.448 -1.035 -0.587 RESID 69 (G): 1.959 ----- 0.249 -1.405 ----- -0.730 RESID 70 (M): -1.873 0.511 1.249 -0.672 -1.094 0.016 RESID 71 (A): -2.166 0.054 1.183 0.545 -0.724 0.707 RESID 72 (T): 1.880 -0.208 -1.331 0.524 -0.280 -0.429 RESID 73 (W): -0.271 -0.007 -0.744 -0.600 0.386 -0.089 RESID 74 (K): -3.199 -0.184 -0.230 -0.110 0.161 1.128 RESID 75 (S): -0.323 -0.084 -1.220 -0.052 -0.192 -0.253 RESID 76 (F): -1.712 -0.157 -1.150 0.094 -0.506 0.058 RESID 77 (I): -0.978 -0.118 -0.609 -3.026 -1.515 -0.446 RESID 78 (N): -0.686 -0.413 -0.472 1.247 0.744 -0.014 RESID 79 (D): -1.310 -0.136 -0.617 -0.351 -1.374 0.337 RESID 80 (L): -0.104 0.009 0.434 1.172 1.074 0.223 RESID 81 (C): -0.952 -0.226 -0.744 2.025 0.167 -0.105 RESID 82 (F): -6.495 0.047 0.872 -0.508 0.339 0.394 RESID 83 (E): -1.701 -0.175 0.147 0.741 0.402 0.325 RESID 84 (L): -2.762 0.184 -0.481 -0.577 -0.452 0.398 RESID 85 (D): 1.309 0.156 -1.959 -2.427 -0.770 -0.492 RESID 87 (P): ----- -0.059 1.226 0.387 -0.039 ----- RESID 88 (L): -1.909 -0.294 0.570 1.632 -1.323 -0.461 RESID 91 (E): -0.930 -0.607 -1.023 1.713 0.084 -0.292 RESID 92 (I): -5.533 -0.138 1.892 1.421 -0.413 -0.097 RESID 93 (P): ----- -0.379 -0.808 -0.251 -0.397 ----- RESID 94 (L): -1.368 -0.238 0.900 -0.001 1.359 0.146 RESID 95 (V): -0.654 -0.478 -0.468 1.405 -0.272 0.589 RESID 96 (S): -4.688 0.260 -1.819 -1.107 1.275 -1.041 RESID 97 (I): -1.740 -0.391 -1.026 1.180 0.640 -0.550 RESID 98 (W): -0.326 -0.665 1.275 2.233 -1.776 -0.094 RESID 99 (G): 0.613 ----- -1.234 0.836 ----- -0.397 RESID 100 (P): ----- -0.243 0.132 -0.225 0.313 ----- DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 86 Average Difference: 0.703 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 97 Average Difference: 0.088 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 94 Average Difference: 0.040 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 94 Average Difference: -0.118 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 91 Average Difference: -0.132 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 86 Average Difference: -0.003 +/- 0.413 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.604 -0.194 RESID 2 (P): C 176.929 176.929 176.788 0.141 RESID 2 (P): CA 63.141 63.141 61.753 1.388 RESID 2 (P): CB 32.234 32.234 32.708 -0.474 RESID 3 (L): N 121.746 121.746 120.572 1.174 RESID 3 (L): HA 4.277 4.277 4.017 0.260 RESID 3 (L): C 177.789 177.789 177.935 -0.146 RESID 3 (L): CA 55.367 55.367 56.152 -0.785 RESID 3 (L): CB 42.157 42.157 40.614 1.544 RESID 3 (L): H 8.420 8.420 8.376 0.044 RESID 4 (G): N 109.400 109.400 112.974 -3.574 RESID 4 (G): C 174.208 174.208 174.785 -0.577 RESID 4 (G): CA 45.255 45.255 45.112 0.143 RESID 4 (G): H 8.326 8.326 9.644 -1.318 RESID 5 (S): N 115.339 115.339 121.758 -6.419 RESID 5 (S): HA 4.363 4.363 4.548 -0.185 RESID 5 (S): C 174.549 174.549 174.823 -0.274 RESID 5 (S): CA 58.443 58.443 60.057 -1.614 RESID 5 (S): CB 63.773 63.773 63.379 0.394 RESID 5 (S): H 8.098 8.098 8.222 -0.124 RESID 6 (M): N 121.404 121.404 120.843 0.561 RESID 6 (M): HA 4.427 4.427 4.242 0.185 RESID 6 (M): C 175.724 175.724 174.493 1.231 RESID 6 (M): CA 55.612 55.612 56.529 -0.917 RESID 6 (M): CB 32.874 32.874 31.900 0.974 RESID 6 (M): H 8.326 8.326 8.738 -0.412 RESID 7 (D): N 120.769 120.769 117.588 3.181 RESID 7 (D): HA 4.517 4.517 5.113 -0.596 RESID 7 (D): C 176.111 176.111 176.241 -0.130 RESID 7 (D): CA 54.136 54.136 53.983 0.152 RESID 7 (D): CB 41.285 41.285 41.663 -0.378 RESID 7 (D): H 8.114 8.114 7.805 0.309 RESID 8 (A): N 123.543 123.543 121.976 1.567 RESID 8 (A): HA 4.059 4.059 4.262 -0.203 RESID 8 (A): C 178.788 178.788 178.602 0.186 RESID 8 (A): CA 53.931 53.931 54.549 -0.618 RESID 8 (A): CB 18.927 18.927 19.024 -0.097 RESID 8 (A): H 8.248 8.248 7.951 0.297 RESID 9 (E): N 118.034 118.034 118.851 -0.817 RESID 9 (E): HA 4.126 4.126 3.957 0.169 RESID 9 (E): C 177.485 177.485 178.152 -0.667 RESID 9 (E): CA 57.840 57.840 59.248 -1.408 RESID 9 (E): CB 29.602 29.602 27.997 1.605 RESID 9 (E): H 8.255 8.255 8.817 -0.562 RESID 10 (S): N 115.260 115.260 114.351 0.909 RESID 10 (S): HA 4.232 4.232 4.256 -0.024 RESID 10 (S): C 175.552 175.552 175.394 0.158 RESID 10 (S): CA 60.015 60.015 61.093 -1.078 RESID 10 (S): CB 63.225 63.225 62.931 0.294 RESID 10 (S): H 7.992 7.992 8.255 -0.263 RESID 11 (I): N 121.199 121.199 120.287 0.912 RESID 11 (I): HA 3.890 3.890 4.036 -0.146 RESID 11 (I): C 176.411 176.411 177.448 -1.037 RESID 11 (I): CA 62.750 62.750 63.182 -0.432 RESID 11 (I): CB 38.273 38.273 38.547 -0.274 RESID 11 (I): H 7.729 7.729 7.335 0.394 RESID 12 (R): N 121.248 121.248 117.781 3.467 RESID 12 (R): HA 4.113 4.113 4.418 -0.305 RESID 12 (R): C 176.970 176.970 176.267 0.703 RESID 12 (R): CA 57.077 57.077 54.563 2.514 RESID 12 (R): CB 30.496 30.496 30.363 0.133 RESID 12 (R): H 7.853 7.853 8.450 -0.597 RESID 13 (L): N 120.701 120.701 122.057 -1.356 RESID 13 (L): HA 4.218 4.218 4.135 0.083 RESID 13 (L): C 177.620 177.620 175.647 1.973 RESID 13 (L): CA 55.297 55.297 56.273 -0.976 RESID 13 (L): CB 42.174 42.174 42.331 -0.157 RESID 13 (L): H 8.020 8.020 7.485 0.535 RESID 16 (E): N 120.417 120.417 120.429 -0.012 RESID 16 (E): HA 4.125 4.125 4.082 0.043 RESID 16 (E): C 178.929 178.929 179.041 -0.112 RESID 16 (E): CA 59.605 59.605 60.544 -0.939 RESID 16 (E): CB 29.391 29.391 29.510 -0.119 RESID 16 (E): H 8.465 8.465 8.858 -0.393 RESID 17 (N): N 118.855 118.855 119.015 -0.160 RESID 17 (N): HA 4.619 4.619 4.562 0.057 RESID 17 (N): C 177.835 177.835 177.901 -0.066 RESID 17 (N): CA 55.538 55.538 55.937 -0.399 RESID 17 (N): CB 38.211 38.211 38.429 -0.218 RESID 17 (N): H 8.428 8.428 8.021 0.407 RESID 18 (L): N 123.972 123.972 122.193 1.779 RESID 18 (L): HA 4.220 4.220 4.212 0.008 RESID 18 (L): C 178.248 178.248 177.941 0.307 RESID 18 (L): CA 57.885 57.885 58.083 -0.198 RESID 18 (L): CB 41.697 41.697 42.125 -0.428 RESID 18 (L): H 8.208 8.208 8.079 0.129 RESID 19 (W): N 119.362 119.362 121.145 -1.783 RESID 19 (W): HA 4.166 4.166 4.070 0.096 RESID 19 (W): C 177.617 177.617 177.625 -0.008 RESID 19 (W): CA 60.896 60.896 60.809 0.087 RESID 19 (W): CB 29.427 29.427 29.614 -0.187 RESID 19 (W): H 8.316 8.316 8.607 -0.291 RESID 20 (A): N 118.581 118.581 121.576 -2.995 RESID 20 (A): HA 4.050 4.050 3.859 0.191 RESID 20 (A): C 180.422 180.422 179.068 1.354 RESID 20 (A): CA 55.164 55.164 55.230 -0.066 RESID 20 (A): CB 18.040 18.040 17.867 0.173 RESID 20 (A): H 7.957 7.957 8.524 -0.567 RESID 21 (W): N 119.753 119.753 120.634 -0.881 RESID 21 (W): HA 3.893 3.893 4.213 -0.320 RESID 21 (W): C 177.494 177.494 177.723 -0.229 RESID 21 (W): CA 62.098 62.098 59.800 2.298 RESID 21 (W): CB 28.643 28.643 29.736 -1.093 RESID 21 (W): H 8.043 8.043 8.374 -0.331 RESID 22 (L): N 122.136 122.136 120.491 1.645 RESID 22 (L): HA 3.439 3.439 3.147 0.292 RESID 22 (L): C 178.075 178.075 178.354 -0.279 RESID 22 (L): CA 57.755 57.755 57.696 0.059 RESID 22 (L): CB 41.970 41.970 41.298 0.672 RESID 22 (L): H 8.553 8.553 8.026 0.527 RESID 23 (V): N 118.034 118.034 119.101 -1.067 RESID 23 (V): HA 3.313 3.313 3.245 0.068 RESID 23 (V): C 178.401 178.401 177.880 0.521 RESID 23 (V): CA 67.124 67.124 67.201 -0.077 RESID 23 (V): CB 31.300 31.300 31.130 0.171 RESID 23 (V): H 8.341 8.341 8.064 0.277 RESID 24 (R): N 120.377 120.377 118.956 1.421 RESID 24 (R): HA 3.814 3.814 3.826 -0.012 RESID 24 (R): C 179.205 179.205 178.882 0.323 RESID 24 (R): CA 60.104 60.104 59.531 0.573 RESID 24 (R): CB 30.036 30.036 30.125 -0.089 RESID 24 (R): H 7.856 7.856 7.870 -0.014 RESID 25 (L): N 121.668 121.668 121.041 0.627 RESID 25 (L): HA 3.663 3.663 3.811 -0.148 RESID 25 (L): C 179.943 179.943 178.014 1.929 RESID 25 (L): CA 58.048 58.048 57.636 0.412 RESID 25 (L): CB 41.028 41.028 40.889 0.139 RESID 25 (L): H 7.838 7.838 7.801 0.037 RESID 26 (L): N 118.308 118.308 115.480 2.828 RESID 26 (L): HA 3.911 3.911 4.043 -0.132 RESID 26 (L): C 179.471 179.471 178.516 0.955 RESID 26 (L): CA 57.473 57.473 56.932 0.541 RESID 26 (L): CB 41.029 41.029 41.696 -0.667 RESID 26 (L): H 8.247 8.247 8.041 0.206 RESID 27 (S): N 115.768 115.768 111.507 4.261 RESID 27 (S): HA 4.020 4.020 4.235 -0.215 RESID 27 (S): C 174.990 174.990 175.406 -0.416 RESID 27 (S): CA 61.755 61.755 59.944 1.811 RESID 27 (S): CB 62.755 62.755 63.128 -0.373 RESID 27 (S): H 8.436 8.436 7.782 0.654 RESID 28 (K): N 117.644 117.644 117.827 -0.183 RESID 28 (K): HA 4.314 4.314 4.284 0.030 RESID 28 (K): C 175.979 175.979 176.100 -0.121 RESID 28 (K): CA 56.187 56.187 56.952 -0.765 RESID 28 (K): CB 32.791 32.791 32.793 -0.002 RESID 28 (K): H 7.014 7.014 7.186 -0.172 RESID 29 (N): N 118.347 118.347 116.360 1.987 RESID 29 (N): HA 5.282 5.282 5.228 0.054 RESID 29 (N): C 171.835 171.835 173.570 -1.735 RESID 29 (N): CA 52.325 52.325 51.739 0.586 RESID 29 (N): CB 41.626 41.626 39.201 2.425 RESID 29 (N): H 7.611 7.611 7.272 0.339 RESID 30 (P): HA 4.451 4.451 4.487 -0.036 RESID 30 (P): C 179.560 179.560 178.154 1.406 RESID 30 (P): CA 65.869 65.869 64.821 1.048 RESID 30 (P): CB 31.402 31.402 32.022 -0.620 RESID 31 (E): N 119.636 119.636 118.497 1.139 RESID 31 (E): HA 4.126 4.126 4.101 0.025 RESID 31 (E): C 179.253 179.253 178.358 0.895 RESID 31 (E): CA 59.672 59.672 59.767 -0.095 RESID 31 (E): CB 28.365 28.365 28.932 -0.567 RESID 31 (E): H 8.593 8.593 8.784 -0.191 RESID 32 (W): N 122.293 122.293 122.091 0.202 RESID 32 (W): HA 4.033 4.033 4.407 -0.374 RESID 32 (W): C 178.055 178.055 177.884 0.171 RESID 32 (W): CA 61.856 61.856 61.080 0.777 RESID 32 (W): CB 29.116 29.116 29.790 -0.674 RESID 32 (W): H 7.933 7.933 7.748 0.185 RESID 33 (L): N 117.409 117.409 120.230 -2.821 RESID 33 (L): HA 3.890 3.890 3.648 0.242 RESID 33 (L): C 177.934 177.934 178.900 -0.966 RESID 33 (L): CA 58.178 58.178 57.800 0.378 RESID 33 (L): CB 41.558 41.558 41.120 0.438 RESID 33 (L): H 8.012 8.012 8.331 -0.319 RESID 34 (S): N 113.257 113.257 115.455 -2.198 RESID 34 (S): HA 3.975 3.975 3.999 -0.024 RESID 34 (S): C 176.363 176.363 176.480 -0.117 RESID 34 (S): CA 62.194 62.194 62.295 -0.101 RESID 34 (S): CB 62.739 62.739 62.429 0.310 RESID 34 (S): H 8.335 8.335 8.409 -0.074 RESID 35 (A): N 121.511 121.511 123.425 -1.914 RESID 35 (A): HA 3.957 3.957 3.915 0.042 RESID 35 (A): C 180.728 180.728 179.614 1.114 RESID 35 (A): CA 54.889 54.889 54.964 -0.075 RESID 35 (A): CB 17.775 17.775 18.133 -0.358 RESID 35 (A): H 7.391 7.391 7.352 0.039 RESID 36 (K): N 118.386 118.386 117.794 0.592 RESID 36 (K): HA 3.834 3.834 3.991 -0.157 RESID 36 (K): C 179.578 179.578 179.197 0.381 RESID 36 (K): CA 56.597 56.597 57.964 -1.367 RESID 36 (K): CB 30.483 30.483 31.974 -1.490 RESID 36 (K): H 7.823 7.823 7.243 0.580 RESID 37 (L): N 119.480 119.480 119.517 -0.037 RESID 37 (L): HA 3.890 3.890 4.025 -0.135 RESID 37 (L): C 178.529 178.529 178.854 -0.325 RESID 37 (L): CA 58.647 58.647 58.275 0.372 RESID 37 (L): CB 41.148 41.148 41.312 -0.164 RESID 37 (L): H 8.725 8.725 8.546 0.179 RESID 38 (R): N 115.612 115.612 116.808 -1.196 RESID 38 (R): HA 3.997 3.997 4.018 -0.021 RESID 38 (R): C 177.661 177.661 177.507 0.154 RESID 38 (R): CA 58.512 58.512 59.028 -0.516 RESID 38 (R): CB 29.935 29.935 29.902 0.033 RESID 38 (R): H 7.446 7.446 7.872 -0.426 RESID 39 (S): N 111.883 111.883 112.829 -0.946 RESID 39 (S): HA 4.160 4.160 4.189 -0.029 RESID 39 (S): C 175.401 175.401 174.999 0.402 RESID 39 (S): CA 60.359 60.359 60.530 -0.171 RESID 39 (S): CB 63.228 63.228 63.370 -0.142 RESID 39 (S): H 7.353 7.353 7.491 -0.138 RESID 40 (F): N 117.136 117.136 118.379 -1.243 RESID 40 (F): HA 4.614 4.614 4.525 0.089 RESID 40 (F): C 175.852 175.852 175.875 -0.023 RESID 40 (F): CA 59.710 59.710 58.761 0.949 RESID 40 (F): CB 41.694 41.694 39.936 1.758 RESID 40 (F): H 7.792 7.792 7.360 0.432 RESID 41 (L): N 119.050 119.050 121.024 -1.974 RESID 41 (L): HA 4.877 4.877 4.614 0.263 RESID 41 (L): C 174.510 174.510 175.990 -1.480 RESID 41 (L): CA 52.092 52.092 53.195 -1.103 RESID 41 (L): CB 42.037 42.037 42.003 0.034 RESID 41 (L): H 8.114 8.114 8.162 -0.048 RESID 42 (P): HA 4.302 4.302 4.573 -0.271 RESID 42 (P): C 177.620 177.620 176.894 0.726 RESID 42 (P): CA 63.771 63.771 63.856 -0.085 RESID 42 (P): CB 31.681 31.681 32.083 -0.402 RESID 43 (T): N 109.752 109.752 107.411 2.341 RESID 43 (T): HA 4.256 4.256 4.455 -0.199 RESID 43 (T): C 174.467 174.467 174.352 0.115 RESID 43 (T): CA 61.657 61.657 59.666 1.991 RESID 43 (T): CB 69.450 69.450 68.637 0.813 RESID 43 (T): H 7.671 7.671 7.787 -0.116 RESID 44 (M): N 121.568 121.568 123.550 -1.982 RESID 44 (M): HA 4.363 4.363 4.268 0.095 RESID 44 (M): C 175.373 175.373 175.113 0.260 RESID 44 (M): CA 55.710 55.710 56.002 -0.292 RESID 44 (M): CB 32.989 32.989 31.158 1.831 RESID 44 (M): H 8.037 8.037 7.727 0.310 RESID 45 (D): N 121.980 121.980 126.576 -4.596 RESID 45 (D): HA 4.521 4.521 4.909 -0.388 RESID 45 (D): C 176.022 176.022 175.633 0.389 RESID 45 (D): CA 54.371 54.371 53.808 0.563 RESID 45 (D): CB 41.147 41.147 41.432 -0.285 RESID 45 (D): H 8.230 8.230 8.380 -0.150 RESID 46 (L): N 122.192 122.192 117.401 4.791 RESID 46 (L): HA 4.144 4.144 4.483 -0.339 RESID 46 (L): C 177.018 177.018 177.610 -0.592 RESID 46 (L): CA 55.913 55.913 55.811 0.102 RESID 46 (L): CB 42.176 42.176 42.092 0.084 RESID 46 (L): H 8.028 8.028 7.358 0.670 RESID 47 (D): N 120.573 120.573 119.990 0.583 RESID 47 (D): HA 4.525 4.525 4.385 0.140 RESID 47 (D): C 176.370 176.370 175.852 0.518 RESID 47 (D): CA 54.207 54.207 56.288 -2.081 RESID 47 (D): CB 41.154 41.154 40.923 0.231 RESID 47 (D): H 8.238 8.238 8.609 -0.371 RESID 48 (C): N 118.464 118.464 120.349 -1.885 RESID 48 (C): HA 4.429 4.429 4.595 -0.166 RESID 48 (C): C 174.340 174.340 173.362 0.978 RESID 48 (C): CA 58.513 58.513 58.237 0.276 RESID 48 (C): CB 27.953 27.953 28.322 -0.369 RESID 48 (C): H 8.068 8.068 7.428 0.640 RESID 49 (S): N 116.784 116.784 123.669 -6.885 RESID 49 (S): HA 4.302 4.302 4.456 -0.154 RESID 49 (S): C 173.897 173.897 174.331 -0.434 RESID 49 (S): CA 58.718 58.718 56.945 1.773 RESID 49 (S): CB 63.636 63.636 65.472 -1.837 RESID 49 (S): H 8.185 8.185 8.672 -0.487 RESID 50 (Y): N 120.886 120.886 122.862 -1.976 RESID 50 (Y): HA 4.512 4.512 4.462 0.050 RESID 50 (Y): C 174.818 174.818 176.033 -1.215 RESID 50 (Y): CA 57.486 57.486 58.232 -0.746 RESID 50 (Y): CB 38.796 38.796 37.942 0.854 RESID 50 (Y): H 7.776 7.776 7.841 -0.065 RESID 51 (E): N 122.800 122.800 118.856 3.944 RESID 51 (E): HA 4.555 4.555 4.704 -0.149 RESID 51 (E): C 174.508 174.508 174.229 0.279 RESID 51 (E): CA 53.928 53.928 53.680 0.248 RESID 51 (E): CB 30.225 30.225 31.328 -1.103 RESID 51 (E): H 8.026 8.026 7.766 0.260 RESID 52 (P): HA 4.302 4.302 4.588 -0.286 RESID 52 (P): C 176.065 176.065 177.102 -1.037 RESID 52 (P): CA 63.684 63.684 62.389 1.295 RESID 52 (P): CB 31.563 31.563 32.355 -0.792 RESID 53 (S): N 110.611 110.611 115.423 -4.812 RESID 53 (S): HA 4.302 4.302 4.315 -0.013 RESID 53 (S): C 173.858 173.858 173.714 0.144 RESID 53 (S): CA 58.508 58.508 58.481 0.027 RESID 53 (S): CB 63.636 63.636 61.704 1.932 RESID 53 (S): H 7.934 7.934 8.554 -0.620 RESID 54 (N): N 121.155 121.155 122.342 -1.187 RESID 54 (N): HA 4.878 4.878 4.777 0.101 RESID 54 (N): C 174.167 174.167 175.198 -1.031 RESID 54 (N): CA 51.471 51.471 52.358 -0.887 RESID 54 (N): CB 39.004 39.004 37.880 1.124 RESID 54 (N): H 7.666 7.666 7.978 -0.312 RESID 55 (P): HA 4.029 4.029 4.162 -0.133 RESID 55 (P): C 177.787 177.787 178.300 -0.513 RESID 55 (P): CA 65.586 65.586 66.076 -0.490 RESID 55 (P): CB 32.363 32.363 31.921 0.442 RESID 56 (E): N 117.292 117.292 116.624 0.668 RESID 56 (E): HA 4.070 4.070 4.441 -0.371 RESID 56 (E): C 179.258 179.258 178.913 0.345 RESID 56 (E): CA 59.472 59.472 58.423 1.049 RESID 56 (E): CB 29.124 29.124 28.506 0.618 RESID 56 (E): H 8.153 8.153 8.908 -0.755 RESID 57 (V): N 120.730 120.730 120.871 -0.141 RESID 57 (V): HA 3.568 3.568 3.879 -0.311 RESID 57 (V): C 178.039 178.039 177.688 0.351 RESID 57 (V): CA 65.965 65.965 66.252 -0.287 RESID 57 (V): CB 31.985 31.985 31.623 0.362 RESID 57 (V): H 7.556 7.556 7.682 -0.126 RESID 58 (I): N 119.892 119.892 121.351 -1.459 RESID 58 (I): HA 3.710 3.710 4.011 -0.301 RESID 58 (I): C 178.096 178.096 178.149 -0.053 RESID 58 (I): CA 65.212 65.212 63.374 1.838 RESID 58 (I): CB 37.318 37.318 36.292 1.026 RESID 58 (I): H 7.784 7.784 8.512 -0.728 RESID 59 (H): N 117.644 117.644 119.921 -2.277 RESID 59 (H): HA 4.147 4.147 4.279 -0.132 RESID 59 (H): C 177.576 177.576 177.654 -0.078 RESID 59 (H): CA 60.495 60.495 59.910 0.585 RESID 59 (H): CB 30.279 30.279 30.446 -0.167 RESID 59 (H): H 8.350 8.350 8.534 -0.184 RESID 60 (R): N 118.248 118.248 119.222 -0.974 RESID 60 (R): HA 4.046 4.046 3.856 0.190 RESID 60 (R): C 179.642 179.642 178.662 0.980 RESID 60 (R): CA 59.946 59.946 59.932 0.014 RESID 60 (R): CB 30.307 30.307 30.005 0.302 RESID 60 (R): H 7.776 7.776 8.341 -0.565 RESID 61 (Q): N 119.475 119.475 118.594 0.881 RESID 61 (Q): HA 4.066 4.066 4.099 -0.033 RESID 61 (Q): C 178.650 178.650 179.074 -0.424 RESID 61 (Q): CA 59.025 59.025 58.778 0.247 RESID 61 (Q): CB 28.152 28.152 28.747 -0.595 RESID 61 (Q): H 8.460 8.460 7.700 0.760 RESID 62 (L): N 117.882 117.882 119.364 -1.482 RESID 62 (L): HA 4.128 4.128 4.316 -0.188 RESID 62 (L): C 179.260 179.260 178.945 0.315 RESID 62 (L): CA 57.995 57.995 56.965 1.030 RESID 62 (L): CB 41.631 41.631 41.075 0.556 RESID 62 (L): H 8.742 8.742 8.505 0.237 RESID 63 (N): N 117.409 117.409 118.881 -1.472 RESID 63 (N): HA 4.230 4.230 4.104 0.126 RESID 63 (N): C 178.050 178.050 177.475 0.575 RESID 63 (N): CA 56.665 56.665 56.836 -0.171 RESID 63 (N): CB 38.678 38.678 38.673 0.005 RESID 63 (N): H 8.279 8.279 8.702 -0.423 RESID 64 (R): N 119.753 119.753 118.889 0.864 RESID 64 (R): HA 4.042 4.042 4.037 0.005 RESID 64 (R): C 178.914 178.914 178.826 0.088 RESID 64 (R): CA 58.860 58.860 58.437 0.423 RESID 64 (R): CB 29.769 29.769 29.680 0.089 RESID 64 (R): H 7.784 7.784 7.759 0.025 RESID 65 (L): N 120.009 120.009 119.572 0.437 RESID 65 (L): HA 3.939 3.939 3.976 -0.037 RESID 65 (L): C 178.481 178.481 178.683 -0.202 RESID 65 (L): CA 58.307 58.307 57.400 0.907 RESID 65 (L): CB 42.457 42.457 41.675 0.782 RESID 65 (L): H 7.779 7.779 7.366 0.413 RESID 66 (F): N 118.503 118.503 119.972 -1.469 RESID 66 (F): HA 3.975 3.975 4.232 -0.257 RESID 66 (F): C 178.269 178.269 176.158 2.111 RESID 66 (F): CA 60.837 60.837 59.768 1.069 RESID 66 (F): CB 38.751 38.751 38.633 0.118 RESID 66 (F): H 8.287 8.287 7.584 0.703 RESID 67 (A): N 119.206 119.206 120.105 -0.899 RESID 67 (A): HA 3.899 3.899 3.921 -0.022 RESID 67 (A): C 178.876 178.876 179.371 -0.495 RESID 67 (A): CA 53.658 53.658 53.809 -0.151 RESID 67 (A): CB 18.041 18.041 18.618 -0.577 RESID 67 (A): H 7.902 7.902 7.824 0.078 RESID 68 (Q): N 115.534 115.534 117.039 -1.505 RESID 68 (Q): HA 4.115 4.115 4.205 -0.090 RESID 68 (Q): C 177.274 177.274 177.050 0.224 RESID 68 (Q): CA 56.396 56.396 56.266 0.130 RESID 68 (Q): CB 28.841 28.841 29.738 -0.897 RESID 68 (Q): H 7.572 7.572 7.633 -0.061 RESID 69 (G): N 106.861 106.861 103.751 3.110 RESID 69 (G): C 173.690 173.690 173.467 0.223 RESID 69 (G): CA 43.887 43.887 44.955 -1.068 RESID 69 (G): H 7.486 7.486 7.681 -0.195 RESID 70 (M): N 119.355 119.355 120.951 -1.596 RESID 70 (M): HA 4.117 4.117 4.187 -0.070 RESID 70 (M): C 177.743 177.743 177.841 -0.098 RESID 70 (M): CA 57.396 57.396 58.950 -1.554 RESID 70 (M): CB 30.638 30.638 32.589 -1.951 RESID 70 (M): H 8.245 8.245 8.637 -0.392 RESID 71 (A): N 120.691 120.691 122.862 -2.171 RESID 71 (A): HA 4.063 4.063 4.144 -0.081 RESID 71 (A): C 181.027 181.027 179.655 1.372 RESID 71 (A): CA 55.642 55.642 54.971 0.671 RESID 71 (A): CB 17.565 17.565 17.836 -0.271 RESID 71 (A): H 8.624 8.624 8.268 0.356 RESID 72 (T): N 116.354 116.354 115.752 0.602 RESID 72 (T): HA 3.825 3.825 3.958 -0.133 RESID 72 (T): C 174.861 174.861 176.406 -1.545 RESID 72 (T): CA 66.992 66.992 66.668 0.324 RESID 72 (T): CB 68.355 68.355 68.551 -0.196 RESID 72 (T): H 7.525 7.525 7.844 -0.319 RESID 73 (W): N 122.292 122.292 122.694 -0.402 RESID 73 (W): HA 4.331 4.331 4.368 -0.037 RESID 73 (W): C 176.757 176.757 177.649 -0.892 RESID 73 (W): CA 60.559 60.559 60.373 0.186 RESID 73 (W): CB 30.356 30.356 30.212 0.144 RESID 73 (W): H 8.090 8.090 8.253 -0.163 RESID 74 (K): N 115.768 115.768 119.182 -3.414 RESID 74 (K): HA 3.739 3.739 3.995 -0.256 RESID 74 (K): C 178.957 178.957 178.904 0.053 RESID 74 (K): CA 60.433 60.433 59.950 0.483 RESID 74 (K): CB 32.322 32.322 32.138 0.184 RESID 74 (K): H 9.001 9.001 8.295 0.706 RESID 75 (S): N 115.378 115.378 116.930 -1.552 RESID 75 (S): HA 4.211 4.211 4.245 -0.034 RESID 75 (S): C 175.465 175.465 176.448 -0.983 RESID 75 (S): CA 61.999 61.999 62.152 -0.153 RESID 75 (S): CB 63.160 63.160 63.297 -0.137 RESID 75 (S): H 7.604 7.604 8.190 -0.586 RESID 76 (F): N 121.707 121.707 123.575 -1.868 RESID 76 (F): HA 4.016 4.016 4.246 -0.230 RESID 76 (F): C 175.983 175.983 176.542 -0.559 RESID 76 (F): CA 61.482 61.482 61.248 0.234 RESID 76 (F): CB 38.279 38.279 38.916 -0.637 RESID 76 (F): H 8.200 8.200 8.227 -0.027 RESID 77 (I): N 117.448 117.448 118.371 -0.923 RESID 77 (I): HA 3.331 3.331 3.251 0.080 RESID 77 (I): C 177.919 177.919 177.997 -0.078 RESID 77 (I): CA 60.494 60.494 63.219 -2.725 RESID 77 (I): CB 34.722 34.722 36.073 -1.351 RESID 77 (I): H 8.193 8.193 8.403 -0.210 RESID 78 (N): N 119.831 119.831 118.666 1.165 RESID 78 (N): HA 4.218 4.218 4.360 -0.142 RESID 78 (N): C 177.228 177.228 177.348 -0.120 RESID 78 (N): CA 57.791 57.791 56.907 0.884 RESID 78 (N): CB 39.304 39.304 38.523 0.781 RESID 78 (N): H 8.224 8.224 8.079 0.145 RESID 79 (D): N 119.402 119.402 120.009 -0.607 RESID 79 (D): HA 4.489 4.489 4.628 -0.139 RESID 79 (D): C 177.600 177.600 178.259 -0.659 RESID 79 (D): CA 57.575 57.575 56.762 0.813 RESID 79 (D): CB 39.917 39.917 40.877 -0.959 RESID 79 (D): H 8.028 8.028 7.465 0.563 RESID 80 (L): N 122.293 122.293 121.955 0.338 RESID 80 (L): HA 3.488 3.488 3.663 -0.175 RESID 80 (L): C 178.561 178.561 178.238 0.323 RESID 80 (L): CA 59.332 59.332 58.505 0.827 RESID 80 (L): CB 42.380 42.380 41.121 1.259 RESID 80 (L): H 8.491 8.491 8.366 0.125 RESID 81 (C): N 114.479 114.479 114.434 0.045 RESID 81 (C): HA 3.931 3.931 4.046 -0.115 RESID 81 (C): C 176.754 176.754 176.367 0.387 RESID 81 (C): CA 63.543 63.543 63.207 0.336 RESID 81 (C): CB 26.657 26.657 27.413 -0.756 RESID 81 (C): H 8.169 8.169 7.780 0.389 RESID 82 (F): N 115.964 115.964 120.228 -4.264 RESID 82 (F): HA 4.322 4.322 4.262 0.060 RESID 82 (F): C 178.485 178.485 177.138 1.347 RESID 82 (F): CA 60.876 60.876 60.548 0.327 RESID 82 (F): CB 39.831 39.831 39.698 0.133 RESID 82 (F): H 7.863 7.863 7.432 0.431 RESID 83 (E): N 116.314 116.314 118.424 -2.110 RESID 83 (E): HA 4.045 4.045 3.890 0.155 RESID 83 (E): C 177.877 177.877 177.723 0.154 RESID 83 (E): CA 58.745 58.745 58.455 0.290 RESID 83 (E): CB 30.278 30.278 29.938 0.340 RESID 83 (E): H 9.049 9.049 8.591 0.458 RESID 84 (L): N 116.042 116.042 118.082 -2.040 RESID 84 (L): HA 4.237 4.237 4.117 0.120 RESID 84 (L): C 175.868 175.868 176.761 -0.893 RESID 84 (L): CA 53.657 53.657 54.111 -0.454 RESID 84 (L): CB 40.104 40.104 40.867 -0.763 RESID 84 (L): H 7.713 7.713 7.306 0.407 RESID 85 (D): N 116.940 116.940 118.147 -1.207 RESID 85 (D): HA 4.250 4.250 4.040 0.210 RESID 85 (D): C 174.424 174.424 176.346 -1.922 RESID 85 (D): CA 54.685 54.685 56.794 -2.109 RESID 85 (D): CB 38.821 38.821 40.051 -1.230 RESID 85 (D): H 7.164 7.164 7.590 -0.426 RESID 87 (P): HA 4.406 4.406 4.470 -0.064 RESID 87 (P): C 177.572 177.572 176.413 1.159 RESID 87 (P): CA 63.159 63.159 63.166 -0.007 RESID 87 (P): CB 32.260 32.260 31.824 0.436 RESID 88 (L): N 122.410 122.410 125.106 -2.696 RESID 88 (L): HA 3.931 3.931 4.189 -0.258 RESID 88 (L): C 179.214 179.214 176.908 2.306 RESID 88 (L): CA 57.281 57.281 55.147 2.134 RESID 88 (L): CB 41.080 41.080 42.354 -1.274 RESID 88 (L): H 8.271 8.271 8.675 -0.404 RESID 91 (E): N 121.224 121.224 120.166 1.058 RESID 91 (E): HA 3.537 3.537 3.955 -0.418 RESID 91 (E): C 176.926 176.926 177.441 -0.515 RESID 91 (E): CA 61.079 61.079 59.588 1.491 RESID 91 (E): CB 29.485 29.485 29.817 -0.332 RESID 91 (E): H 7.775 7.775 8.653 -0.878 RESID 92 (I): N 115.836 115.836 117.539 -1.703 RESID 92 (I): HA 3.910 3.910 4.148 -0.238 RESID 92 (I): C 177.704 177.704 175.947 1.757 RESID 92 (I): CA 66.030 66.030 63.789 2.241 RESID 92 (I): CB 34.451 34.451 34.855 -0.404 RESID 92 (I): H 8.259 8.259 8.294 -0.035 RESID 93 (P): HA 4.117 4.117 4.244 -0.127 RESID 93 (P): C 178.653 178.653 177.958 0.695 RESID 93 (P): CA 66.003 66.003 66.080 -0.077 RESID 93 (P): CB 31.136 31.136 31.211 -0.075 RESID 94 (L): N 114.952 114.952 115.281 -0.329 RESID 94 (L): HA 4.126 4.126 4.213 -0.087 RESID 94 (L): C 180.119 180.119 179.224 0.895 RESID 94 (L): CA 57.785 57.785 58.432 -0.647 RESID 94 (L): CB 42.760 42.760 41.858 0.902 RESID 94 (L): H 7.657 7.657 8.121 -0.464 RESID 95 (V): N 119.986 119.986 119.064 0.922 RESID 95 (V): HA 4.008 4.008 4.402 -0.394 RESID 95 (V): C 177.559 177.559 177.657 -0.098 RESID 95 (V): CA 66.666 66.666 65.877 0.789 RESID 95 (V): CB 31.714 31.714 31.980 -0.266 RESID 95 (V): H 8.873 8.873 7.854 1.019 RESID 96 (S): N 111.863 111.863 115.293 -3.430 RESID 96 (S): HA 4.598 4.598 4.476 0.122 RESID 96 (S): C 175.113 175.113 175.393 -0.280 RESID 96 (S): CA 59.163 59.163 60.664 -1.501 RESID 96 (S): CB 63.552 63.552 62.646 0.906 RESID 96 (S): H 7.823 7.823 8.580 -0.757 RESID 97 (I): N 120.300 120.300 120.851 -0.551 RESID 97 (I): HA 3.819 3.819 3.957 -0.138 RESID 97 (I): C 174.601 174.601 175.953 -1.352 RESID 97 (I): CA 63.804 63.804 63.056 0.748 RESID 97 (I): CB 39.059 39.059 38.133 0.926 RESID 97 (I): H 7.014 7.014 7.717 -0.703 RESID 98 (W): N 120.222 120.222 119.274 0.948 RESID 98 (W): HA 4.062 4.062 4.078 -0.016 RESID 98 (W): C 176.502 176.502 177.873 -1.371 RESID 98 (W): CA 57.790 57.790 59.360 -1.570 RESID 98 (W): CB 28.963 28.963 28.611 0.351 RESID 98 (W): H 7.651 7.651 7.335 0.316 RESID 99 (G): N 109.003 109.003 104.909 4.094 RESID 99 (G): C 170.846 170.846 172.426 -1.580 RESID 99 (G): CA 44.637 44.637 44.674 -0.037 RESID 99 (G): H 7.240 7.240 8.378 -1.138 RESID 100 (P): HA 4.299 4.299 4.482 -0.183 RESID 100 (P): C 176.200 176.200 176.546 -0.346 RESID 100 (P): CA 63.004 63.004 63.606 -0.602 RESID 100 (P): CB 31.808 31.808 31.799 0.009 N HA C CA CB H RESID 3 (L): 1.174 0.260 -0.146 -0.785 1.544 0.044 RESID 4 (G): -3.574 ----- -0.577 0.143 ----- -1.318 RESID 5 (S): -6.419 -0.185 -0.274 -1.614 0.394 -0.124 RESID 6 (M): 0.561 0.185 1.231 -0.917 0.974 -0.412 RESID 7 (D): 3.181 -0.596 -0.130 0.152 -0.378 0.309 RESID 8 (A): 1.567 -0.203 0.186 -0.618 -0.097 0.297 RESID 9 (E): -0.817 0.169 -0.667 -1.408 1.605 -0.562 RESID 10 (S): 0.909 -0.024 0.158 -1.078 0.294 -0.263 RESID 11 (I): 0.912 -0.146 -1.037 -0.432 -0.274 0.394 RESID 12 (R): 3.467 -0.305 0.703 2.514 0.133 -0.597 RESID 13 (L): -1.356 0.083 1.973 -0.976 -0.157 0.535 RESID 16 (E): -0.012 0.043 -0.112 -0.939 -0.119 -0.393 RESID 17 (N): -0.160 0.057 -0.066 -0.399 -0.218 0.407 RESID 18 (L): 1.779 0.008 0.307 -0.198 -0.428 0.129 RESID 19 (W): -1.783 0.096 -0.008 0.087 -0.187 -0.291 RESID 20 (A): -2.995 0.191 1.354 -0.066 0.173 -0.567 RESID 21 (W): -0.881 -0.320 -0.229 2.298 -1.093 -0.331 RESID 22 (L): 1.645 0.292 -0.279 0.059 0.672 0.527 RESID 23 (V): -1.067 0.068 0.521 -0.077 0.171 0.277 RESID 24 (R): 1.421 -0.012 0.323 0.573 -0.089 -0.014 RESID 25 (L): 0.627 -0.148 1.929 0.412 0.139 0.037 RESID 26 (L): 2.828 -0.132 0.955 0.541 -0.667 0.206 RESID 27 (S): 4.261 -0.215 -0.416 1.811 -0.373 0.654 RESID 28 (K): -0.183 0.030 -0.121 -0.765 -0.002 -0.172 RESID 29 (N): 1.987 0.054 -1.735 0.586 2.425 0.339 RESID 30 (P): ----- -0.036 1.406 1.048 -0.620 ----- RESID 31 (E): 1.139 0.025 0.895 -0.095 -0.567 -0.191 RESID 32 (W): 0.202 -0.374 0.171 0.777 -0.674 0.185 RESID 33 (L): -2.821 0.242 -0.966 0.378 0.438 -0.319 RESID 34 (S): -2.198 -0.024 -0.117 -0.101 0.310 -0.074 RESID 35 (A): -1.914 0.042 1.114 -0.075 -0.358 0.039 RESID 36 (K): 0.592 -0.157 0.381 -1.367 -1.490 0.580 RESID 37 (L): -0.037 -0.135 -0.325 0.372 -0.164 0.179 RESID 38 (R): -1.196 -0.021 0.154 -0.516 0.033 -0.426 RESID 39 (S): -0.946 -0.029 0.402 -0.171 -0.142 -0.138 RESID 40 (F): -1.243 0.089 -0.023 0.949 1.758 0.432 RESID 41 (L): -1.974 0.263 -1.480 -1.103 0.034 -0.048 RESID 42 (P): ----- -0.271 0.726 -0.085 -0.402 ----- RESID 43 (T): 2.341 -0.199 0.115 1.991 0.813 -0.116 RESID 44 (M): -1.982 0.095 0.260 -0.292 1.831 0.310 RESID 45 (D): -4.596 -0.388 0.389 0.563 -0.285 -0.150 RESID 46 (L): 4.791 -0.339 -0.592 0.102 0.084 0.670 RESID 47 (D): 0.583 0.140 0.518 -2.081 0.231 -0.371 RESID 48 (C): -1.885 -0.166 0.978 0.276 -0.369 0.640 RESID 49 (S): -6.885 -0.154 -0.434 1.773 -1.837 -0.487 RESID 50 (Y): -1.976 0.050 -1.215 -0.746 0.854 -0.065 RESID 51 (E): 3.944 -0.149 0.279 0.248 -1.103 0.260 RESID 52 (P): ----- -0.286 -1.037 1.295 -0.792 ----- RESID 53 (S): -4.812 -0.013 0.144 0.027 1.932 -0.620 RESID 54 (N): -1.187 0.101 -1.031 -0.887 1.124 -0.312 RESID 55 (P): ----- -0.133 -0.513 -0.490 0.442 ----- RESID 56 (E): 0.668 -0.371 0.345 1.049 0.618 -0.755 RESID 57 (V): -0.141 -0.311 0.351 -0.287 0.362 -0.126 RESID 58 (I): -1.459 -0.301 -0.053 1.838 1.026 -0.728 RESID 59 (H): -2.277 -0.132 -0.078 0.585 -0.167 -0.184 RESID 60 (R): -0.974 0.190 0.980 0.014 0.302 -0.565 RESID 61 (Q): 0.881 -0.033 -0.424 0.247 -0.595 0.760 RESID 62 (L): -1.482 -0.188 0.315 1.030 0.556 0.237 RESID 63 (N): -1.472 0.126 0.575 -0.171 0.005 -0.423 RESID 64 (R): 0.864 0.005 0.088 0.423 0.089 0.025 RESID 65 (L): 0.437 -0.037 -0.202 0.907 0.782 0.413 RESID 66 (F): -1.469 -0.257 2.111 1.069 0.118 0.703 RESID 67 (A): -0.899 -0.022 -0.495 -0.151 -0.577 0.078 RESID 68 (Q): -1.505 -0.090 0.224 0.130 -0.897 -0.061 RESID 69 (G): 3.110 ----- 0.223 -1.068 ----- -0.195 RESID 70 (M): -1.596 -0.070 -0.098 -1.554 -1.951 -0.392 RESID 71 (A): -2.171 -0.081 1.372 0.671 -0.271 0.356 RESID 72 (T): 0.602 -0.133 -1.545 0.324 -0.196 -0.319 RESID 73 (W): -0.402 -0.037 -0.892 0.186 0.144 -0.163 RESID 74 (K): -3.414 -0.256 0.053 0.483 0.184 0.706 RESID 75 (S): -1.552 -0.034 -0.983 -0.153 -0.137 -0.586 RESID 76 (F): -1.868 -0.230 -0.559 0.234 -0.637 -0.027 RESID 77 (I): -0.923 0.080 -0.078 -2.725 -1.351 -0.210 RESID 78 (N): 1.165 -0.142 -0.120 0.884 0.781 0.145 RESID 79 (D): -0.607 -0.139 -0.659 0.813 -0.959 0.563 RESID 80 (L): 0.338 -0.175 0.323 0.827 1.259 0.125 RESID 81 (C): 0.045 -0.115 0.387 0.336 -0.756 0.389 RESID 82 (F): -4.264 0.060 1.347 0.327 0.133 0.431 RESID 83 (E): -2.110 0.155 0.154 0.290 0.340 0.458 RESID 84 (L): -2.040 0.120 -0.893 -0.454 -0.763 0.407 RESID 85 (D): -1.207 0.210 -1.922 -2.109 -1.230 -0.426 RESID 87 (P): ----- -0.064 1.159 -0.007 0.436 ----- RESID 88 (L): -2.696 -0.258 2.306 2.134 -1.274 -0.404 RESID 91 (E): 1.058 -0.418 -0.515 1.491 -0.332 -0.878 RESID 92 (I): -1.703 -0.238 1.757 2.241 -0.404 -0.035 RESID 93 (P): ----- -0.127 0.695 -0.077 -0.075 ----- RESID 94 (L): -0.329 -0.087 0.895 -0.647 0.902 -0.464 RESID 95 (V): 0.922 -0.394 -0.098 0.789 -0.266 1.019 RESID 96 (S): -3.430 0.122 -0.280 -1.501 0.906 -0.757 RESID 97 (I): -0.551 -0.138 -1.352 0.748 0.926 -0.703 RESID 98 (W): 0.948 -0.016 -1.371 -1.570 0.351 0.316 RESID 99 (G): 4.094 ----- -1.580 -0.037 ----- -1.138 RESID 100 (P): ----- -0.183 -0.346 -0.602 0.009 ----- DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 86 Average Difference: 0.493 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 97 Average Difference: 0.078 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 94 Average Difference: -0.056 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 94 Average Difference: -0.096 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 91 Average Difference: -0.027 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 86 Average Difference: 0.039 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.410 4.410 4.572 -0.162 RESID 2 (P): C 176.929 176.929 175.754 1.175 RESID 2 (P): CA 63.141 63.141 62.553 0.588 RESID 2 (P): CB 32.234 32.234 31.933 0.301 RESID 3 (L): N 121.746 121.746 119.684 2.062 RESID 3 (L): HA 4.277 4.277 4.102 0.175 RESID 3 (L): C 177.789 177.789 177.555 0.234 RESID 3 (L): CA 55.367 55.367 54.758 0.609 RESID 3 (L): CB 42.157 42.157 40.824 1.333 RESID 3 (L): H 8.420 8.420 7.803 0.617 RESID 4 (G): N 109.400 109.400 111.564 -2.164 RESID 4 (G): C 174.208 174.208 175.548 -1.340 RESID 4 (G): CA 45.255 45.255 45.746 -0.491 RESID 4 (G): H 8.326 8.326 8.588 -0.262 RESID 5 (S): N 115.339 115.339 117.962 -2.623 RESID 5 (S): HA 4.363 4.363 4.496 -0.133 RESID 5 (S): C 174.549 174.549 174.409 0.140 RESID 5 (S): CA 58.443 58.443 58.593 -0.150 RESID 5 (S): CB 63.773 63.773 62.296 1.477 RESID 5 (S): H 8.098 8.098 8.303 -0.205 RESID 6 (M): N 121.404 121.404 124.142 -2.738 RESID 6 (M): HA 4.427 4.427 4.368 0.059 RESID 6 (M): C 175.724 175.724 175.792 -0.068 RESID 6 (M): CA 55.612 55.612 57.926 -2.314 RESID 6 (M): CB 32.874 32.874 33.011 -0.137 RESID 6 (M): H 8.326 8.326 8.078 0.248 RESID 7 (D): N 120.769 120.769 119.174 1.595 RESID 7 (D): HA 4.517 4.517 4.654 -0.137 RESID 7 (D): C 176.111 176.111 176.184 -0.073 RESID 7 (D): CA 54.136 54.136 54.832 -0.696 RESID 7 (D): CB 41.285 41.285 39.473 1.812 RESID 7 (D): H 8.114 8.114 8.364 -0.250 RESID 8 (A): N 123.543 123.543 122.104 1.439 RESID 8 (A): HA 4.059 4.059 4.246 -0.187 RESID 8 (A): C 178.788 178.788 178.860 -0.072 RESID 8 (A): CA 53.931 53.931 54.156 -0.225 RESID 8 (A): CB 18.927 18.927 18.463 0.464 RESID 8 (A): H 8.248 8.248 7.542 0.706 RESID 9 (E): N 118.034 118.034 118.787 -0.753 RESID 9 (E): HA 4.126 4.126 3.988 0.138 RESID 9 (E): C 177.485 177.485 178.328 -0.843 RESID 9 (E): CA 57.840 57.840 59.265 -1.425 RESID 9 (E): CB 29.602 29.602 28.772 0.830 RESID 9 (E): H 8.255 8.255 7.912 0.343 RESID 10 (S): N 115.260 115.260 115.187 0.073 RESID 10 (S): HA 4.232 4.232 4.297 -0.065 RESID 10 (S): C 175.552 175.552 175.767 -0.215 RESID 10 (S): CA 60.015 60.015 60.791 -0.776 RESID 10 (S): CB 63.225 63.225 62.995 0.230 RESID 10 (S): H 7.992 7.992 7.671 0.321 RESID 11 (I): N 121.199 121.199 120.165 1.034 RESID 11 (I): HA 3.890 3.890 4.062 -0.172 RESID 11 (I): C 176.411 176.411 177.213 -0.802 RESID 11 (I): CA 62.750 62.750 62.346 0.404 RESID 11 (I): CB 38.273 38.273 38.288 -0.015 RESID 11 (I): H 7.729 7.729 7.501 0.228 RESID 12 (R): N 121.248 121.248 119.314 1.934 RESID 12 (R): HA 4.113 4.113 4.357 -0.244 RESID 12 (R): C 176.970 176.970 176.730 0.240 RESID 12 (R): CA 57.077 57.077 56.102 0.974 RESID 12 (R): CB 30.496 30.496 30.724 -0.228 RESID 12 (R): H 7.853 7.853 7.645 0.208 RESID 13 (L): N 120.701 120.701 119.543 1.158 RESID 13 (L): HA 4.218 4.218 3.966 0.252 RESID 13 (L): C 177.620 177.620 177.796 -0.176 RESID 13 (L): CA 55.297 55.297 55.855 -0.558 RESID 13 (L): CB 42.174 42.174 40.909 1.265 RESID 13 (L): H 8.020 8.020 8.119 -0.099 RESID 16 (E): N 120.417 120.417 125.914 -5.497 RESID 16 (E): HA 4.125 4.125 4.231 -0.106 RESID 16 (E): C 178.929 178.929 177.911 1.018 RESID 16 (E): CA 59.605 59.605 58.793 0.812 RESID 16 (E): CB 29.391 29.391 29.936 -0.545 RESID 16 (E): H 8.465 8.465 8.934 -0.469 RESID 17 (N): N 118.855 118.855 118.853 0.002 RESID 17 (N): HA 4.619 4.619 4.608 0.011 RESID 17 (N): C 177.835 177.835 177.435 0.400 RESID 17 (N): CA 55.538 55.538 56.277 -0.739 RESID 17 (N): CB 38.211 38.211 38.285 -0.075 RESID 17 (N): H 8.428 8.428 8.512 -0.084 RESID 18 (L): N 123.972 123.972 120.609 3.363 RESID 18 (L): HA 4.220 4.220 4.263 -0.043 RESID 18 (L): C 178.248 178.248 178.687 -0.439 RESID 18 (L): CA 57.885 57.885 57.930 -0.045 RESID 18 (L): CB 41.697 41.697 40.811 0.886 RESID 18 (L): H 8.208 8.208 7.705 0.503 RESID 19 (W): N 119.362 119.362 121.862 -2.500 RESID 19 (W): HA 4.166 4.166 4.361 -0.195 RESID 19 (W): C 177.617 177.617 177.571 0.046 RESID 19 (W): CA 60.896 60.896 60.859 0.037 RESID 19 (W): CB 29.427 29.427 29.868 -0.441 RESID 19 (W): H 8.316 8.316 8.458 -0.142 RESID 20 (A): N 118.581 118.581 121.721 -3.140 RESID 20 (A): HA 4.050 4.050 3.966 0.084 RESID 20 (A): C 180.422 180.422 179.263 1.159 RESID 20 (A): CA 55.164 55.164 55.288 -0.124 RESID 20 (A): CB 18.040 18.040 17.978 0.062 RESID 20 (A): H 7.957 7.957 8.011 -0.054 RESID 21 (W): N 119.753 119.753 120.874 -1.121 RESID 21 (W): HA 3.893 3.893 4.304 -0.411 RESID 21 (W): C 177.494 177.494 177.641 -0.147 RESID 21 (W): CA 62.098 62.098 60.236 1.863 RESID 21 (W): CB 28.643 28.643 29.835 -1.192 RESID 21 (W): H 8.043 8.043 8.259 -0.216 RESID 22 (L): N 122.136 122.136 121.447 0.689 RESID 22 (L): HA 3.439 3.439 3.686 -0.247 RESID 22 (L): C 178.075 178.075 178.836 -0.761 RESID 22 (L): CA 57.755 57.755 57.993 -0.238 RESID 22 (L): CB 41.970 41.970 41.216 0.754 RESID 22 (L): H 8.553 8.553 8.229 0.324 RESID 23 (V): N 118.034 118.034 118.330 -0.296 RESID 23 (V): HA 3.313 3.313 3.326 -0.013 RESID 23 (V): C 178.401 178.401 178.371 0.030 RESID 23 (V): CA 67.124 67.124 66.304 0.820 RESID 23 (V): CB 31.300 31.300 30.735 0.565 RESID 23 (V): H 8.341 8.341 8.411 -0.070 RESID 24 (R): N 120.377 120.377 118.143 2.234 RESID 24 (R): HA 3.814 3.814 3.900 -0.086 RESID 24 (R): C 179.205 179.205 178.900 0.305 RESID 24 (R): CA 60.104 60.104 59.443 0.661 RESID 24 (R): CB 30.036 30.036 30.092 -0.056 RESID 24 (R): H 7.856 7.856 7.876 -0.020 RESID 25 (L): N 121.668 121.668 120.732 0.936 RESID 25 (L): HA 3.663 3.663 3.848 -0.185 RESID 25 (L): C 179.943 179.943 179.071 0.872 RESID 25 (L): CA 58.048 58.048 57.387 0.661 RESID 25 (L): CB 41.028 41.028 40.906 0.123 RESID 25 (L): H 7.838 7.838 7.948 -0.110 RESID 26 (L): N 118.308 118.308 118.014 0.294 RESID 26 (L): HA 3.911 3.911 4.075 -0.164 RESID 26 (L): C 179.471 179.471 179.450 0.021 RESID 26 (L): CA 57.473 57.473 57.211 0.262 RESID 26 (L): CB 41.029 41.029 40.949 0.080 RESID 26 (L): H 8.247 8.247 8.297 -0.050 RESID 27 (S): N 115.768 115.768 114.491 1.277 RESID 27 (S): HA 4.020 4.020 4.207 -0.187 RESID 27 (S): C 174.990 174.990 174.909 0.081 RESID 27 (S): CA 61.755 61.755 61.006 0.749 RESID 27 (S): CB 62.755 62.755 62.811 -0.056 RESID 27 (S): H 8.436 8.436 8.110 0.326 RESID 28 (K): N 117.644 117.644 116.901 0.743 RESID 28 (K): HA 4.314 4.314 4.292 0.022 RESID 28 (K): C 175.979 175.979 176.810 -0.831 RESID 28 (K): CA 56.187 56.187 56.846 -0.659 RESID 28 (K): CB 32.791 32.791 32.695 0.096 RESID 28 (K): H 7.014 7.014 7.341 -0.327 RESID 29 (N): N 118.347 118.347 117.174 1.173 RESID 29 (N): HA 5.282 5.282 5.305 -0.023 RESID 29 (N): C 171.835 171.835 173.026 -1.191 RESID 29 (N): CA 52.325 52.325 51.474 0.851 RESID 29 (N): CB 41.626 41.626 39.294 2.332 RESID 29 (N): H 7.611 7.611 7.601 0.010 RESID 30 (P): HA 4.451 4.451 4.394 0.057 RESID 30 (P): C 179.560 179.560 178.207 1.353 RESID 30 (P): CA 65.869 65.869 65.119 0.750 RESID 30 (P): CB 31.402 31.402 31.810 -0.408 RESID 31 (E): N 119.636 119.636 118.384 1.252 RESID 31 (E): HA 4.126 4.126 4.061 0.065 RESID 31 (E): C 179.253 179.253 178.497 0.756 RESID 31 (E): CA 59.672 59.672 59.342 0.330 RESID 31 (E): CB 28.365 28.365 29.139 -0.774 RESID 31 (E): H 8.593 8.593 8.702 -0.109 RESID 32 (W): N 122.293 122.293 121.646 0.647 RESID 32 (W): HA 4.033 4.033 4.410 -0.377 RESID 32 (W): C 178.055 178.055 177.818 0.237 RESID 32 (W): CA 61.856 61.856 60.873 0.983 RESID 32 (W): CB 29.116 29.116 29.834 -0.718 RESID 32 (W): H 7.933 7.933 7.632 0.301 RESID 33 (L): N 117.409 117.409 121.020 -3.611 RESID 33 (L): HA 3.890 3.890 3.471 0.419 RESID 33 (L): C 177.934 177.934 178.630 -0.696 RESID 33 (L): CA 58.178 58.178 57.879 0.299 RESID 33 (L): CB 41.558 41.558 41.355 0.203 RESID 33 (L): H 8.012 8.012 8.392 -0.380 RESID 34 (S): N 113.257 113.257 114.904 -1.647 RESID 34 (S): HA 3.975 3.975 4.008 -0.033 RESID 34 (S): C 176.363 176.363 176.367 -0.004 RESID 34 (S): CA 62.194 62.194 61.914 0.280 RESID 34 (S): CB 62.739 62.739 62.335 0.404 RESID 34 (S): H 8.335 8.335 8.412 -0.077 RESID 35 (A): N 121.511 121.511 124.869 -3.358 RESID 35 (A): HA 3.957 3.957 3.945 0.012 RESID 35 (A): C 180.728 180.728 179.793 0.935 RESID 35 (A): CA 54.889 54.889 54.908 -0.019 RESID 35 (A): CB 17.775 17.775 18.149 -0.374 RESID 35 (A): H 7.391 7.391 7.665 -0.274 RESID 36 (K): N 118.386 118.386 118.177 0.209 RESID 36 (K): HA 3.834 3.834 3.867 -0.033 RESID 36 (K): C 179.578 179.578 179.557 0.021 RESID 36 (K): CA 56.597 56.597 58.039 -1.442 RESID 36 (K): CB 30.483 30.483 31.742 -1.259 RESID 36 (K): H 7.823 7.823 7.320 0.503 RESID 37 (L): N 119.480 119.480 120.390 -0.910 RESID 37 (L): HA 3.890 3.890 4.059 -0.169 RESID 37 (L): C 178.529 178.529 178.499 0.030 RESID 37 (L): CA 58.647 58.647 58.361 0.286 RESID 37 (L): CB 41.148 41.148 41.396 -0.248 RESID 37 (L): H 8.725 8.725 8.679 0.046 RESID 38 (R): N 115.612 115.612 116.464 -0.852 RESID 38 (R): HA 3.997 3.997 4.019 -0.022 RESID 38 (R): C 177.661 177.661 177.970 -0.309 RESID 38 (R): CA 58.512 58.512 58.903 -0.391 RESID 38 (R): CB 29.935 29.935 29.761 0.174 RESID 38 (R): H 7.446 7.446 7.947 -0.500 RESID 39 (S): N 111.883 111.883 112.607 -0.724 RESID 39 (S): HA 4.160 4.160 4.179 -0.019 RESID 39 (S): C 175.401 175.401 174.976 0.425 RESID 39 (S): CA 60.359 60.359 59.843 0.516 RESID 39 (S): CB 63.228 63.228 63.130 0.097 RESID 39 (S): H 7.353 7.353 7.575 -0.222 RESID 40 (F): N 117.136 117.136 119.592 -2.456 RESID 40 (F): HA 4.614 4.614 4.530 0.084 RESID 40 (F): C 175.852 175.852 175.908 -0.056 RESID 40 (F): CA 59.710 59.710 59.394 0.316 RESID 40 (F): CB 41.694 41.694 40.043 1.651 RESID 40 (F): H 7.792 7.792 7.359 0.433 RESID 41 (L): N 119.050 119.050 119.665 -0.615 RESID 41 (L): HA 4.877 4.877 4.719 0.158 RESID 41 (L): C 174.510 174.510 176.373 -1.863 RESID 41 (L): CA 52.092 52.092 51.555 0.537 RESID 41 (L): CB 42.037 42.037 40.413 1.624 RESID 41 (L): H 8.114 8.114 8.298 -0.184 RESID 42 (P): HA 4.302 4.302 4.407 -0.105 RESID 42 (P): C 177.620 177.620 177.366 0.254 RESID 42 (P): CA 63.771 63.771 64.654 -0.883 RESID 42 (P): CB 31.681 31.681 32.079 -0.398 RESID 43 (T): N 109.752 109.752 108.561 1.191 RESID 43 (T): HA 4.256 4.256 4.516 -0.260 RESID 43 (T): C 174.467 174.467 173.477 0.990 RESID 43 (T): CA 61.657 61.657 60.632 1.025 RESID 43 (T): CB 69.450 69.450 68.829 0.621 RESID 43 (T): H 7.671 7.671 7.919 -0.248 RESID 44 (M): N 121.568 121.568 123.821 -2.253 RESID 44 (M): HA 4.363 4.363 4.543 -0.180 RESID 44 (M): C 175.373 175.373 173.671 1.702 RESID 44 (M): CA 55.710 55.710 55.658 0.052 RESID 44 (M): CB 32.989 32.989 33.452 -0.463 RESID 44 (M): H 8.037 8.037 7.476 0.561 RESID 45 (D): N 121.980 121.980 128.027 -6.047 RESID 45 (D): HA 4.521 4.521 4.891 -0.370 RESID 45 (D): C 176.022 176.022 176.332 -0.310 RESID 45 (D): CA 54.371 54.371 53.530 0.841 RESID 45 (D): CB 41.147 41.147 40.594 0.553 RESID 45 (D): H 8.230 8.230 8.436 -0.206 RESID 46 (L): N 122.192 122.192 119.199 2.993 RESID 46 (L): HA 4.144 4.144 4.593 -0.449 RESID 46 (L): C 177.018 177.018 177.497 -0.479 RESID 46 (L): CA 55.913 55.913 55.477 0.436 RESID 46 (L): CB 42.176 42.176 42.037 0.139 RESID 46 (L): H 8.028 8.028 8.022 0.006 RESID 47 (D): N 120.573 120.573 121.287 -0.714 RESID 47 (D): HA 4.525 4.525 4.552 -0.027 RESID 47 (D): C 176.370 176.370 175.263 1.107 RESID 47 (D): CA 54.207 54.207 53.919 0.288 RESID 47 (D): CB 41.154 41.154 39.324 1.830 RESID 47 (D): H 8.238 8.238 8.827 -0.589 RESID 48 (C): N 118.464 118.464 118.681 -0.217 RESID 48 (C): HA 4.429 4.429 4.778 -0.349 RESID 48 (C): C 174.340 174.340 174.577 -0.237 RESID 48 (C): CA 58.513 58.513 56.147 2.366 RESID 48 (C): CB 27.953 27.953 29.160 -1.206 RESID 48 (C): H 8.068 8.068 7.784 0.284 RESID 49 (S): N 116.784 116.784 122.315 -5.531 RESID 49 (S): HA 4.302 4.302 4.301 0.001 RESID 49 (S): C 173.897 173.897 174.447 -0.550 RESID 49 (S): CA 58.718 58.718 58.623 0.094 RESID 49 (S): CB 63.636 63.636 61.841 1.795 RESID 49 (S): H 8.185 8.185 8.700 -0.515 RESID 50 (Y): N 120.886 120.886 122.116 -1.230 RESID 50 (Y): HA 4.512 4.512 4.562 -0.050 RESID 50 (Y): C 174.818 174.818 175.897 -1.079 RESID 50 (Y): CA 57.486 57.486 58.124 -0.638 RESID 50 (Y): CB 38.796 38.796 38.490 0.305 RESID 50 (Y): H 7.776 7.776 7.474 0.302 RESID 51 (E): N 122.800 122.800 118.471 4.329 RESID 51 (E): HA 4.555 4.555 4.848 -0.293 RESID 51 (E): C 174.508 174.508 173.888 0.620 RESID 51 (E): CA 53.928 53.928 53.138 0.790 RESID 51 (E): CB 30.225 30.225 32.051 -1.826 RESID 51 (E): H 8.026 8.026 7.899 0.127 RESID 52 (P): HA 4.302 4.302 4.554 -0.252 RESID 52 (P): C 176.065 176.065 177.809 -1.744 RESID 52 (P): CA 63.684 63.684 62.314 1.370 RESID 52 (P): CB 31.563 31.563 32.196 -0.633 RESID 53 (S): N 110.611 110.611 116.223 -5.612 RESID 53 (S): HA 4.302 4.302 4.351 -0.049 RESID 53 (S): C 173.858 173.858 173.761 0.097 RESID 53 (S): CA 58.508 58.508 58.014 0.494 RESID 53 (S): CB 63.636 63.636 61.669 1.967 RESID 53 (S): H 7.934 7.934 8.655 -0.721 RESID 54 (N): N 121.155 121.155 122.602 -1.447 RESID 54 (N): HA 4.878 4.878 4.781 0.097 RESID 54 (N): C 174.167 174.167 175.062 -0.895 RESID 54 (N): CA 51.471 51.471 52.255 -0.784 RESID 54 (N): CB 39.004 39.004 38.043 0.961 RESID 54 (N): H 7.666 7.666 8.020 -0.354 RESID 55 (P): HA 4.029 4.029 4.233 -0.204 RESID 55 (P): C 177.787 177.787 178.597 -0.810 RESID 55 (P): CA 65.586 65.586 65.892 -0.306 RESID 55 (P): CB 32.363 32.363 32.009 0.354 RESID 56 (E): N 117.292 117.292 117.704 -0.412 RESID 56 (E): HA 4.070 4.070 4.173 -0.103 RESID 56 (E): C 179.258 179.258 178.966 0.292 RESID 56 (E): CA 59.472 59.472 59.294 0.178 RESID 56 (E): CB 29.124 29.124 28.913 0.211 RESID 56 (E): H 8.153 8.153 8.717 -0.564 RESID 57 (V): N 120.730 120.730 120.518 0.212 RESID 57 (V): HA 3.568 3.568 3.806 -0.238 RESID 57 (V): C 178.039 178.039 177.996 0.043 RESID 57 (V): CA 65.965 65.965 66.216 -0.251 RESID 57 (V): CB 31.985 31.985 31.893 0.092 RESID 57 (V): H 7.556 7.556 7.252 0.304 RESID 58 (I): N 119.892 119.892 119.831 0.061 RESID 58 (I): HA 3.710 3.710 4.053 -0.343 RESID 58 (I): C 178.096 178.096 178.494 -0.398 RESID 58 (I): CA 65.212 65.212 63.659 1.553 RESID 58 (I): CB 37.318 37.318 36.366 0.952 RESID 58 (I): H 7.784 7.784 8.450 -0.666 RESID 59 (H): N 117.644 117.644 119.574 -1.930 RESID 59 (H): HA 4.147 4.147 4.470 -0.323 RESID 59 (H): C 177.576 177.576 177.883 -0.307 RESID 59 (H): CA 60.495 60.495 60.775 -0.280 RESID 59 (H): CB 30.279 30.279 30.341 -0.062 RESID 59 (H): H 8.350 8.350 8.373 -0.023 RESID 60 (R): N 118.248 118.248 119.263 -1.015 RESID 60 (R): HA 4.046 4.046 4.050 -0.004 RESID 60 (R): C 179.642 179.642 178.850 0.792 RESID 60 (R): CA 59.946 59.946 59.642 0.304 RESID 60 (R): CB 30.307 30.307 30.157 0.150 RESID 60 (R): H 7.776 7.776 7.918 -0.142 RESID 61 (Q): N 119.475 119.475 119.057 0.418 RESID 61 (Q): HA 4.066 4.066 4.107 -0.041 RESID 61 (Q): C 178.650 178.650 178.597 0.053 RESID 61 (Q): CA 59.025 59.025 58.886 0.139 RESID 61 (Q): CB 28.152 28.152 28.835 -0.683 RESID 61 (Q): H 8.460 8.460 7.628 0.832 RESID 62 (L): N 117.882 117.882 119.657 -1.775 RESID 62 (L): HA 4.128 4.128 4.106 0.022 RESID 62 (L): C 179.260 179.260 178.768 0.492 RESID 62 (L): CA 57.995 57.995 57.219 0.776 RESID 62 (L): CB 41.631 41.631 41.155 0.476 RESID 62 (L): H 8.742 8.742 8.615 0.127 RESID 63 (N): N 117.409 117.409 118.444 -1.035 RESID 63 (N): HA 4.230 4.230 4.244 -0.014 RESID 63 (N): C 178.050 178.050 177.578 0.472 RESID 63 (N): CA 56.665 56.665 56.583 0.082 RESID 63 (N): CB 38.678 38.678 38.586 0.092 RESID 63 (N): H 8.279 8.279 8.082 0.197 RESID 64 (R): N 119.753 119.753 118.392 1.361 RESID 64 (R): HA 4.042 4.042 4.111 -0.069 RESID 64 (R): C 178.914 178.914 178.820 0.094 RESID 64 (R): CA 58.860 58.860 58.528 0.332 RESID 64 (R): CB 29.769 29.769 29.694 0.075 RESID 64 (R): H 7.784 7.784 7.719 0.065 RESID 65 (L): N 120.009 120.009 118.714 1.295 RESID 65 (L): HA 3.939 3.939 4.110 -0.171 RESID 65 (L): C 178.481 178.481 178.651 -0.170 RESID 65 (L): CA 58.307 58.307 57.121 1.186 RESID 65 (L): CB 42.457 42.457 41.586 0.871 RESID 65 (L): H 7.779 7.779 7.426 0.353 RESID 66 (F): N 118.503 118.503 119.901 -1.398 RESID 66 (F): HA 3.975 3.975 4.035 -0.060 RESID 66 (F): C 178.269 178.269 175.771 2.498 RESID 66 (F): CA 60.837 60.837 60.228 0.609 RESID 66 (F): CB 38.751 38.751 38.888 -0.137 RESID 66 (F): H 8.287 8.287 7.539 0.748 RESID 67 (A): N 119.206 119.206 118.270 0.936 RESID 67 (A): HA 3.899 3.899 4.184 -0.285 RESID 67 (A): C 178.876 178.876 178.737 0.139 RESID 67 (A): CA 53.658 53.658 53.605 0.053 RESID 67 (A): CB 18.041 18.041 18.658 -0.617 RESID 67 (A): H 7.902 7.902 7.562 0.340 RESID 68 (Q): N 115.534 115.534 117.413 -1.879 RESID 68 (Q): HA 4.115 4.115 4.273 -0.158 RESID 68 (Q): C 177.274 177.274 177.176 0.098 RESID 68 (Q): CA 56.396 56.396 56.783 -0.387 RESID 68 (Q): CB 28.841 28.841 30.081 -1.240 RESID 68 (Q): H 7.572 7.572 7.595 -0.023 RESID 69 (G): N 106.861 106.861 105.940 0.921 RESID 69 (G): C 173.690 173.690 174.085 -0.395 RESID 69 (G): CA 43.887 43.887 44.877 -0.990 RESID 69 (G): H 7.486 7.486 7.983 -0.497 RESID 70 (M): N 119.355 119.355 120.980 -1.625 RESID 70 (M): HA 4.117 4.117 3.189 0.928 RESID 70 (M): C 177.743 177.743 176.641 1.102 RESID 70 (M): CA 57.396 57.396 58.374 -0.978 RESID 70 (M): CB 30.638 30.638 31.710 -1.072 RESID 70 (M): H 8.245 8.245 8.397 -0.152 RESID 71 (A): N 120.691 120.691 122.563 -1.872 RESID 71 (A): HA 4.063 4.063 4.068 -0.005 RESID 71 (A): C 181.027 181.027 179.669 1.358 RESID 71 (A): CA 55.642 55.642 54.434 1.208 RESID 71 (A): CB 17.565 17.565 18.134 -0.569 RESID 71 (A): H 8.624 8.624 8.199 0.425 RESID 72 (T): N 116.354 116.354 114.999 1.355 RESID 72 (T): HA 3.825 3.825 4.061 -0.236 RESID 72 (T): C 174.861 174.861 176.431 -1.570 RESID 72 (T): CA 66.992 66.992 66.916 0.076 RESID 72 (T): CB 68.355 68.355 68.418 -0.063 RESID 72 (T): H 7.525 7.525 7.779 -0.254 RESID 73 (W): N 122.292 122.292 122.433 -0.141 RESID 73 (W): HA 4.331 4.331 4.363 -0.032 RESID 73 (W): C 176.757 176.757 177.559 -0.802 RESID 73 (W): CA 60.559 60.559 60.999 -0.441 RESID 73 (W): CB 30.356 30.356 29.914 0.442 RESID 73 (W): H 8.090 8.090 8.230 -0.140 RESID 74 (K): N 115.768 115.768 119.341 -3.573 RESID 74 (K): HA 3.739 3.739 3.927 -0.188 RESID 74 (K): C 178.957 178.957 179.246 -0.289 RESID 74 (K): CA 60.433 60.433 60.551 -0.118 RESID 74 (K): CB 32.322 32.322 32.124 0.198 RESID 74 (K): H 9.001 9.001 7.650 1.351 RESID 75 (S): N 115.378 115.378 115.768 -0.390 RESID 75 (S): HA 4.211 4.211 4.318 -0.107 RESID 75 (S): C 175.465 175.465 176.484 -1.019 RESID 75 (S): CA 61.999 61.999 61.647 0.352 RESID 75 (S): CB 63.160 63.160 62.891 0.269 RESID 75 (S): H 7.604 7.604 8.094 -0.490 RESID 76 (F): N 121.707 121.707 123.685 -1.978 RESID 76 (F): HA 4.016 4.016 4.280 -0.264 RESID 76 (F): C 175.983 175.983 177.068 -1.085 RESID 76 (F): CA 61.482 61.482 61.605 -0.123 RESID 76 (F): CB 38.279 38.279 38.893 -0.614 RESID 76 (F): H 8.200 8.200 8.310 -0.110 RESID 77 (I): N 117.448 117.448 118.607 -1.159 RESID 77 (I): HA 3.331 3.331 3.523 -0.192 RESID 77 (I): C 177.919 177.919 178.262 -0.343 RESID 77 (I): CA 60.494 60.494 62.936 -2.442 RESID 77 (I): CB 34.722 34.722 36.227 -1.505 RESID 77 (I): H 8.193 8.193 8.630 -0.437 RESID 78 (N): N 119.831 119.831 120.466 -0.635 RESID 78 (N): HA 4.218 4.218 4.429 -0.211 RESID 78 (N): C 177.228 177.228 177.316 -0.088 RESID 78 (N): CA 57.791 57.791 56.767 1.024 RESID 78 (N): CB 39.304 39.304 38.308 0.996 RESID 78 (N): H 8.224 8.224 8.619 -0.395 RESID 79 (D): N 119.402 119.402 120.506 -1.104 RESID 79 (D): HA 4.489 4.489 4.546 -0.057 RESID 79 (D): C 177.600 177.600 178.421 -0.821 RESID 79 (D): CA 57.575 57.575 58.058 -0.483 RESID 79 (D): CB 39.917 39.917 41.062 -1.145 RESID 79 (D): H 8.028 8.028 8.083 -0.055 RESID 80 (L): N 122.293 122.293 121.953 0.340 RESID 80 (L): HA 3.488 3.488 3.465 0.023 RESID 80 (L): C 178.561 178.561 178.324 0.237 RESID 80 (L): CA 59.332 59.332 58.327 1.005 RESID 80 (L): CB 42.380 42.380 41.203 1.177 RESID 80 (L): H 8.491 8.491 8.239 0.252 RESID 81 (C): N 114.479 114.479 116.063 -1.584 RESID 81 (C): HA 3.931 3.931 4.061 -0.130 RESID 81 (C): C 176.754 176.754 177.240 -0.486 RESID 81 (C): CA 63.543 63.543 63.746 -0.203 RESID 81 (C): CB 26.657 26.657 26.758 -0.101 RESID 81 (C): H 8.169 8.169 8.263 -0.094 RESID 82 (F): N 115.964 115.964 120.585 -4.621 RESID 82 (F): HA 4.322 4.322 4.134 0.188 RESID 82 (F): C 178.485 178.485 176.699 1.786 RESID 82 (F): CA 60.876 60.876 61.262 -0.386 RESID 82 (F): CB 39.831 39.831 39.393 0.438 RESID 82 (F): H 7.863 7.863 7.654 0.209 RESID 83 (E): N 116.314 116.314 117.079 -0.765 RESID 83 (E): HA 4.045 4.045 4.084 -0.039 RESID 83 (E): C 177.877 177.877 178.683 -0.806 RESID 83 (E): CA 58.745 58.745 58.116 0.629 RESID 83 (E): CB 30.278 30.278 30.148 0.130 RESID 83 (E): H 9.049 9.049 8.402 0.647 RESID 84 (L): N 116.042 116.042 116.823 -0.781 RESID 84 (L): HA 4.237 4.237 3.892 0.345 RESID 84 (L): C 175.868 175.868 177.668 -1.800 RESID 84 (L): CA 53.657 53.657 56.726 -3.069 RESID 84 (L): CB 40.104 40.104 42.170 -2.066 RESID 84 (L): H 7.713 7.713 7.534 0.179 RESID 85 (D): N 116.940 116.940 114.543 2.397 RESID 85 (D): HA 4.250 4.250 4.512 -0.262 RESID 85 (D): C 174.424 174.424 174.195 0.229 RESID 85 (D): CA 54.685 54.685 54.479 0.206 RESID 85 (D): CB 38.821 38.821 42.395 -3.574 RESID 85 (D): H 7.164 7.164 7.908 -0.744 RESID 87 (P): HA 4.406 4.406 4.352 0.054 RESID 87 (P): C 177.572 177.572 178.376 -0.804 RESID 87 (P): CA 63.159 63.159 63.027 0.132 RESID 87 (P): CB 32.260 32.260 31.141 1.119 RESID 88 (L): N 122.410 122.410 126.231 -3.821 RESID 88 (L): HA 3.931 3.931 4.033 -0.102 RESID 88 (L): C 179.214 179.214 177.575 1.639 RESID 88 (L): CA 57.281 57.281 57.256 0.025 RESID 88 (L): CB 41.080 41.080 40.934 0.146 RESID 88 (L): H 8.271 8.271 8.388 -0.117 RESID 91 (E): N 121.224 121.224 120.279 0.945 RESID 91 (E): HA 3.537 3.537 4.155 -0.618 RESID 91 (E): C 176.926 176.926 177.758 -0.832 RESID 91 (E): CA 61.079 61.079 59.105 1.974 RESID 91 (E): CB 29.485 29.485 29.782 -0.297 RESID 91 (E): H 7.775 7.775 8.862 -1.087 RESID 92 (I): N 115.836 115.836 121.385 -5.549 RESID 92 (I): HA 3.910 3.910 4.087 -0.177 RESID 92 (I): C 177.704 177.704 175.813 1.891 RESID 92 (I): CA 66.030 66.030 64.953 1.077 RESID 92 (I): CB 34.451 34.451 34.433 0.018 RESID 92 (I): H 8.259 8.259 8.414 -0.155 RESID 93 (P): HA 4.117 4.117 4.274 -0.157 RESID 93 (P): C 178.653 178.653 178.710 -0.057 RESID 93 (P): CA 66.003 66.003 66.396 -0.393 RESID 93 (P): CB 31.136 31.136 31.193 -0.057 RESID 94 (L): N 114.952 114.952 116.042 -1.090 RESID 94 (L): HA 4.126 4.126 4.423 -0.297 RESID 94 (L): C 180.119 180.119 179.025 1.094 RESID 94 (L): CA 57.785 57.785 57.724 0.061 RESID 94 (L): CB 42.760 42.760 41.168 1.592 RESID 94 (L): H 7.657 7.657 7.468 0.189 RESID 95 (V): N 119.986 119.986 120.827 -0.841 RESID 95 (V): HA 4.008 4.008 4.470 -0.462 RESID 95 (V): C 177.559 177.559 178.438 -0.879 RESID 95 (V): CA 66.666 66.666 65.713 0.953 RESID 95 (V): CB 31.714 31.714 31.328 0.386 RESID 95 (V): H 8.873 8.873 8.276 0.597 RESID 96 (S): N 111.863 111.863 117.391 -5.528 RESID 96 (S): HA 4.598 4.598 4.441 0.157 RESID 96 (S): C 175.113 175.113 177.037 -1.924 RESID 96 (S): CA 59.163 59.163 61.928 -2.765 RESID 96 (S): CB 63.552 63.552 62.331 1.221 RESID 96 (S): H 7.823 7.823 8.802 -0.979 RESID 97 (I): N 120.300 120.300 121.794 -1.494 RESID 97 (I): HA 3.819 3.819 3.972 -0.153 RESID 97 (I): C 174.601 174.601 175.788 -1.187 RESID 97 (I): CA 63.804 63.804 62.574 1.230 RESID 97 (I): CB 39.059 39.059 38.747 0.312 RESID 97 (I): H 7.014 7.014 7.500 -0.486 RESID 98 (W): N 120.222 120.222 122.026 -1.804 RESID 98 (W): HA 4.062 4.062 2.820 1.242 RESID 98 (W): C 176.502 176.502 174.608 1.894 RESID 98 (W): CA 57.790 57.790 58.196 -0.406 RESID 98 (W): CB 28.963 28.963 27.408 1.555 RESID 98 (W): H 7.651 7.651 7.765 -0.114 RESID 99 (G): N 109.003 109.003 110.619 -1.616 RESID 99 (G): C 170.846 170.846 172.054 -1.208 RESID 99 (G): CA 44.637 44.637 43.742 0.895 RESID 99 (G): H 7.240 7.240 6.543 0.697 RESID 100 (P): HA 4.299 4.299 3.180 1.119 RESID 100 (P): C 176.200 176.200 174.865 1.335 RESID 100 (P): CA 63.004 63.004 61.504 1.500 RESID 100 (P): CB 31.808 31.808 29.123 2.685 N HA C CA CB H RESID 3 (L): 2.062 0.175 0.234 0.609 1.333 0.617 RESID 4 (G): -2.164 ----- -1.340 -0.491 ----- -0.262 RESID 5 (S): -2.623 -0.133 0.140 -0.150 1.477 -0.205 RESID 6 (M): -2.738 0.059 -0.068 -2.314 -0.137 0.248 RESID 7 (D): 1.595 -0.137 -0.073 -0.696 1.812 -0.250 RESID 8 (A): 1.439 -0.187 -0.072 -0.225 0.464 0.706 RESID 9 (E): -0.753 0.138 -0.843 -1.425 0.830 0.343 RESID 10 (S): 0.073 -0.065 -0.215 -0.776 0.230 0.321 RESID 11 (I): 1.034 -0.172 -0.802 0.404 -0.015 0.228 RESID 12 (R): 1.934 -0.244 0.240 0.974 -0.228 0.208 RESID 13 (L): 1.158 0.252 -0.176 -0.558 1.265 -0.099 RESID 16 (E): -5.497 -0.106 1.018 0.812 -0.545 -0.469 RESID 17 (N): 0.002 0.011 0.400 -0.739 -0.075 -0.084 RESID 18 (L): 3.363 -0.043 -0.439 -0.045 0.886 0.503 RESID 19 (W): -2.500 -0.195 0.046 0.037 -0.441 -0.142 RESID 20 (A): -3.140 0.084 1.159 -0.124 0.062 -0.054 RESID 21 (W): -1.121 -0.411 -0.147 1.863 -1.192 -0.216 RESID 22 (L): 0.689 -0.247 -0.761 -0.238 0.754 0.324 RESID 23 (V): -0.296 -0.013 0.030 0.820 0.565 -0.070 RESID 24 (R): 2.234 -0.086 0.305 0.661 -0.056 -0.020 RESID 25 (L): 0.936 -0.185 0.872 0.661 0.123 -0.110 RESID 26 (L): 0.294 -0.164 0.021 0.262 0.080 -0.050 RESID 27 (S): 1.277 -0.187 0.081 0.749 -0.056 0.326 RESID 28 (K): 0.743 0.022 -0.831 -0.659 0.096 -0.327 RESID 29 (N): 1.173 -0.023 -1.191 0.851 2.332 0.010 RESID 30 (P): ----- 0.057 1.353 0.750 -0.408 ----- RESID 31 (E): 1.252 0.065 0.756 0.330 -0.774 -0.109 RESID 32 (W): 0.647 -0.377 0.237 0.983 -0.718 0.301 RESID 33 (L): -3.611 0.419 -0.696 0.299 0.203 -0.380 RESID 34 (S): -1.647 -0.033 -0.004 0.280 0.404 -0.077 RESID 35 (A): -3.358 0.012 0.935 -0.019 -0.374 -0.274 RESID 36 (K): 0.209 -0.033 0.021 -1.442 -1.259 0.503 RESID 37 (L): -0.910 -0.169 0.030 0.286 -0.248 0.046 RESID 38 (R): -0.852 -0.022 -0.309 -0.391 0.174 -0.500 RESID 39 (S): -0.724 -0.019 0.425 0.516 0.097 -0.222 RESID 40 (F): -2.456 0.084 -0.056 0.316 1.651 0.433 RESID 41 (L): -0.615 0.158 -1.863 0.537 1.624 -0.184 RESID 42 (P): ----- -0.105 0.254 -0.883 -0.398 ----- RESID 43 (T): 1.191 -0.260 0.990 1.025 0.621 -0.248 RESID 44 (M): -2.253 -0.180 1.702 0.052 -0.463 0.561 RESID 45 (D): -6.047 -0.370 -0.310 0.841 0.553 -0.206 RESID 46 (L): 2.993 -0.449 -0.479 0.436 0.139 0.006 RESID 47 (D): -0.714 -0.027 1.107 0.288 1.830 -0.589 RESID 48 (C): -0.217 -0.349 -0.237 2.366 -1.206 0.284 RESID 49 (S): -5.531 0.001 -0.550 0.094 1.795 -0.515 RESID 50 (Y): -1.230 -0.050 -1.079 -0.638 0.305 0.302 RESID 51 (E): 4.329 -0.293 0.620 0.790 -1.826 0.127 RESID 52 (P): ----- -0.252 -1.744 1.370 -0.633 ----- RESID 53 (S): -5.612 -0.049 0.097 0.494 1.967 -0.721 RESID 54 (N): -1.447 0.097 -0.895 -0.784 0.961 -0.354 RESID 55 (P): ----- -0.204 -0.810 -0.306 0.354 ----- RESID 56 (E): -0.412 -0.103 0.292 0.178 0.211 -0.564 RESID 57 (V): 0.212 -0.238 0.043 -0.251 0.092 0.304 RESID 58 (I): 0.061 -0.343 -0.398 1.553 0.952 -0.666 RESID 59 (H): -1.930 -0.323 -0.307 -0.280 -0.062 -0.023 RESID 60 (R): -1.015 -0.004 0.792 0.304 0.150 -0.142 RESID 61 (Q): 0.418 -0.041 0.053 0.139 -0.683 0.832 RESID 62 (L): -1.775 0.022 0.492 0.776 0.476 0.127 RESID 63 (N): -1.035 -0.014 0.472 0.082 0.092 0.197 RESID 64 (R): 1.361 -0.069 0.094 0.332 0.075 0.065 RESID 65 (L): 1.295 -0.171 -0.170 1.186 0.871 0.353 RESID 66 (F): -1.398 -0.060 2.498 0.609 -0.137 0.748 RESID 67 (A): 0.936 -0.285 0.139 0.053 -0.617 0.340 RESID 68 (Q): -1.879 -0.158 0.098 -0.387 -1.240 -0.023 RESID 69 (G): 0.921 ----- -0.395 -0.990 ----- -0.497 RESID 70 (M): -1.625 0.928 1.102 -0.978 -1.072 -0.152 RESID 71 (A): -1.872 -0.005 1.358 1.208 -0.569 0.425 RESID 72 (T): 1.355 -0.236 -1.570 0.076 -0.063 -0.254 RESID 73 (W): -0.141 -0.032 -0.802 -0.441 0.442 -0.140 RESID 74 (K): -3.573 -0.188 -0.289 -0.118 0.198 1.351 RESID 75 (S): -0.390 -0.107 -1.019 0.352 0.269 -0.490 RESID 76 (F): -1.978 -0.264 -1.085 -0.123 -0.614 -0.110 RESID 77 (I): -1.159 -0.192 -0.343 -2.442 -1.505 -0.437 RESID 78 (N): -0.635 -0.211 -0.088 1.024 0.996 -0.395 RESID 79 (D): -1.104 -0.057 -0.821 -0.483 -1.145 -0.055 RESID 80 (L): 0.340 0.023 0.237 1.005 1.177 0.252 RESID 81 (C): -1.584 -0.130 -0.486 -0.203 -0.101 -0.094 RESID 82 (F): -4.621 0.188 1.786 -0.386 0.438 0.209 RESID 83 (E): -0.765 -0.039 -0.806 0.629 0.130 0.647 RESID 84 (L): -0.781 0.345 -1.800 -3.069 -2.066 0.179 RESID 85 (D): 2.397 -0.262 0.229 0.206 -3.574 -0.744 RESID 87 (P): ----- 0.054 -0.804 0.132 1.119 ----- RESID 88 (L): -3.821 -0.102 1.639 0.025 0.146 -0.117 RESID 91 (E): 0.945 -0.618 -0.832 1.974 -0.297 -1.087 RESID 92 (I): -5.549 -0.177 1.891 1.077 0.018 -0.155 RESID 93 (P): ----- -0.157 -0.057 -0.393 -0.057 ----- RESID 94 (L): -1.090 -0.297 1.094 0.061 1.592 0.189 RESID 95 (V): -0.841 -0.462 -0.879 0.953 0.386 0.597 RESID 96 (S): -5.528 0.157 -1.924 -2.765 1.221 -0.979 RESID 97 (I): -1.494 -0.153 -1.187 1.230 0.312 -0.486 RESID 98 (W): -1.804 1.242 1.894 -0.406 1.555 -0.114 RESID 99 (G): -1.616 ----- -1.208 0.895 ----- 0.697 RESID 100 (P): ----- 1.119 1.335 1.500 2.685 ----- DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 86 Average Difference: 0.798 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 97 Average Difference: 0.045 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 94 Average Difference: 0.016 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 94 Average Difference: -0.131 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 91 Average Difference: -0.176 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 86 Average Difference: 0.006 +/- 0.422 ppm