For BMRB entry 18967: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.789 -0.442 RESID 78 (H): C 175.140 175.140 173.666 1.474 RESID 78 (H): CA 56.358 56.358 54.946 1.412 RESID 78 (H): CB 30.889 30.889 33.134 -2.245 RESID 79 (M): N 122.047 122.047 118.807 3.240 RESID 79 (M): HA 4.344 4.344 4.651 -0.307 RESID 79 (M): C 175.632 175.632 174.578 1.054 RESID 79 (M): CA 55.001 55.001 53.590 1.411 RESID 79 (M): CB 32.569 32.569 37.022 -4.453 RESID 79 (M): H 8.080 8.080 8.505 -0.424 RESID 80 (S): N 118.202 118.202 116.202 2.000 RESID 80 (S): HA 4.176 4.176 4.679 -0.503 RESID 80 (S): C 174.383 174.383 174.124 0.259 RESID 80 (S): CA 58.292 58.292 58.656 -0.364 RESID 80 (S): CB 63.528 63.528 63.258 0.270 RESID 80 (S): H 8.382 8.382 8.377 0.005 RESID 81 (R): N 121.228 121.228 125.924 -4.696 RESID 81 (R): HA 4.327 4.327 4.460 -0.133 RESID 81 (R): C 175.037 175.037 174.498 0.539 RESID 81 (R): CA 56.631 56.631 54.837 1.794 RESID 81 (R): CB 33.641 33.641 33.826 -0.185 RESID 81 (R): H 7.978 7.978 8.247 -0.269 RESID 82 (S): N 118.087 118.087 119.479 -1.392 RESID 82 (S): HA 5.417 5.417 5.947 -0.530 RESID 82 (S): C 174.388 174.388 174.091 0.297 RESID 82 (S): CA 57.461 57.461 56.910 0.550 RESID 82 (S): CB 64.295 64.295 64.662 -0.367 RESID 82 (S): H 8.272 8.272 8.560 -0.288 RESID 83 (V): N 115.639 115.639 120.026 -4.387 RESID 83 (V): HA 4.662 4.662 4.895 -0.233 RESID 83 (V): C 174.683 174.683 173.909 0.774 RESID 83 (V): CA 58.077 58.077 59.516 -1.439 RESID 83 (V): CB 36.499 36.499 34.724 1.774 RESID 83 (V): H 8.765 8.765 9.093 -0.328 RESID 84 (Y): N 119.744 119.744 120.452 -0.708 RESID 84 (Y): HA 4.752 4.752 5.099 -0.347 RESID 84 (Y): C 178.164 178.164 177.252 0.912 RESID 84 (Y): CA 58.228 58.228 57.532 0.696 RESID 84 (Y): CB 38.941 38.941 41.384 -2.443 RESID 84 (Y): H 8.382 8.382 8.016 0.366 RESID 85 (G): N 110.032 110.032 109.155 0.877 RESID 85 (G): C 174.644 174.644 175.732 -1.088 RESID 85 (G): CA 48.393 48.393 47.702 0.691 RESID 85 (G): H 10.672 10.672 8.472 2.200 RESID 86 (T): N 111.381 111.381 116.584 -5.203 RESID 86 (T): HA 3.910 3.910 4.150 -0.240 RESID 86 (T): C 177.451 177.451 176.665 0.786 RESID 86 (T): CA 64.747 64.747 66.345 -1.598 RESID 86 (T): CB 68.016 68.016 68.396 -0.380 RESID 86 (T): H 8.074 8.074 8.455 -0.381 RESID 87 (T): N 120.650 120.650 119.333 1.317 RESID 87 (T): HA 3.831 3.831 4.226 -0.395 RESID 87 (T): C 175.137 175.137 175.731 -0.594 RESID 87 (T): CA 65.061 65.061 66.289 -1.228 RESID 87 (T): CB 68.510 68.510 68.612 -0.102 RESID 87 (T): H 6.919 6.919 7.792 -0.873 RESID 88 (L): N 123.348 123.348 122.777 0.571 RESID 88 (L): HA 3.223 3.223 3.668 -0.445 RESID 88 (L): C 179.473 179.473 178.793 0.680 RESID 88 (L): CA 57.525 57.525 57.709 -0.184 RESID 88 (L): CB 40.410 40.410 40.914 -0.504 RESID 88 (L): H 7.780 7.780 7.921 -0.141 RESID 89 (E): N 119.359 119.359 118.012 1.347 RESID 89 (E): HA 3.908 3.908 4.027 -0.119 RESID 89 (E): C 178.952 178.952 178.865 0.087 RESID 89 (E): CA 59.122 59.122 59.428 -0.306 RESID 89 (E): CB 29.170 29.170 28.957 0.213 RESID 89 (E): H 7.736 7.736 8.068 -0.332 RESID 90 (A): N 122.172 122.172 121.429 0.743 RESID 90 (A): HA 3.882 3.882 4.245 -0.363 RESID 90 (A): C 180.416 180.416 179.724 0.692 RESID 90 (A): CA 54.652 54.652 54.542 0.110 RESID 90 (A): CB 17.930 17.930 18.869 -0.939 RESID 90 (A): H 7.069 7.069 7.201 -0.132 RESID 91 (I): N 116.892 116.892 118.582 -1.690 RESID 91 (I): HA 3.537 3.537 3.674 -0.137 RESID 91 (I): C 178.374 178.374 178.193 0.181 RESID 91 (I): CA 64.806 64.806 65.563 -0.757 RESID 91 (I): CB 39.261 39.261 38.135 1.126 RESID 91 (I): H 8.190 8.190 8.855 -0.665 RESID 92 (T): N 107.469 107.469 113.137 -5.668 RESID 92 (T): HA 3.857 3.857 4.252 -0.395 RESID 92 (T): C 175.415 175.415 175.240 0.175 RESID 92 (T): CA 62.826 62.826 64.918 -2.092 RESID 92 (T): CB 71.064 71.064 69.091 1.973 RESID 92 (T): H 7.500 7.500 7.832 -0.333 RESID 93 (K): N 116.931 116.931 115.996 0.935 RESID 93 (K): HA 3.588 3.588 4.051 -0.463 RESID 93 (K): C 174.891 174.891 175.281 -0.390 RESID 93 (K): CA 57.293 57.293 57.661 -0.368 RESID 93 (K): CB 28.848 28.848 31.377 -2.529 RESID 93 (K): H 7.602 7.602 7.905 -0.303 RESID 94 (K): N 118.742 118.742 118.366 0.376 RESID 94 (K): HA 4.266 4.266 4.552 -0.286 RESID 94 (K): C 174.268 174.268 175.502 -1.234 RESID 94 (K): CA 54.077 54.077 54.522 -0.445 RESID 94 (K): CB 36.578 36.578 36.440 0.138 RESID 94 (K): H 7.541 7.541 7.612 -0.071 RESID 95 (S): N 112.229 112.229 117.741 -5.512 RESID 95 (S): HA 4.049 4.049 4.874 -0.825 RESID 95 (S): C 176.801 176.801 176.608 0.193 RESID 95 (S): CA 56.769 56.769 58.415 -1.646 RESID 95 (S): CB 63.965 63.965 63.615 0.350 RESID 95 (S): H 8.095 8.095 8.574 -0.479 RESID 96 (L): N 125.872 125.872 124.889 0.983 RESID 96 (L): HA 3.423 3.423 3.686 -0.263 RESID 96 (L): C 178.974 178.974 178.502 0.472 RESID 96 (L): CA 57.461 57.461 58.627 -1.166 RESID 96 (L): CB 41.943 41.943 41.478 0.465 RESID 96 (L): H 9.681 9.681 8.989 0.692 RESID 97 (Y): N 115.081 115.081 116.663 -1.582 RESID 97 (Y): HA 3.614 3.614 4.051 -0.437 RESID 97 (Y): C 175.808 175.808 177.835 -2.027 RESID 97 (Y): CA 60.300 60.300 61.338 -1.038 RESID 97 (Y): CB 37.153 37.153 38.228 -1.075 RESID 97 (Y): H 7.650 7.650 8.085 -0.435 RESID 98 (D): N 117.258 117.258 119.277 -2.019 RESID 98 (D): HA 4.368 4.368 4.455 -0.087 RESID 98 (D): C 176.124 176.124 175.913 0.211 RESID 98 (D): CA 54.873 54.873 55.577 -0.704 RESID 98 (D): CB 41.861 41.861 41.788 0.073 RESID 98 (D): H 7.391 7.391 7.833 -0.442 RESID 99 (L): N 122.018 122.018 122.081 -0.063 RESID 99 (L): HA 3.945 3.945 4.348 -0.403 RESID 99 (L): C 175.802 175.802 175.697 0.105 RESID 99 (L): CA 54.285 54.285 55.490 -1.205 RESID 99 (L): CB 43.953 43.953 41.828 2.126 RESID 99 (L): H 6.973 6.973 7.894 -0.921 RESID 100 (S): HA 4.221 4.221 4.449 -0.228 RESID 100 (S): C 173.633 173.633 173.788 -0.155 RESID 100 (S): CA 57.334 57.334 58.702 -1.368 RESID 100 (S): CB 61.954 61.954 62.625 -0.671 RESID 101 (I): N 128.955 128.955 127.225 1.730 RESID 101 (I): HA 4.304 4.304 4.688 -0.384 RESID 101 (I): C 174.538 174.538 175.247 -0.709 RESID 101 (I): CA 59.633 59.633 60.251 -0.618 RESID 101 (I): CB 40.729 40.729 40.392 0.337 RESID 101 (I): H 8.450 8.450 7.912 0.538 RESID 102 (R): N 124.504 124.504 124.699 -0.195 RESID 102 (R): HA 4.765 4.765 4.943 -0.178 RESID 102 (R): C 175.580 175.580 175.178 0.402 RESID 102 (R): CA 54.013 54.013 54.614 -0.601 RESID 102 (R): CB 32.938 32.938 32.648 0.290 RESID 102 (R): H 7.650 7.650 8.359 -0.709 RESID 103 (C): N 123.039 123.039 121.530 1.509 RESID 103 (C): HA 4.330 4.330 4.859 -0.529 RESID 103 (C): C 178.309 178.309 176.266 2.043 RESID 103 (C): CA 58.611 58.611 58.580 0.031 RESID 103 (C): CB 30.803 30.803 27.126 3.677 RESID 103 (C): H 8.505 8.505 8.873 -0.368 RESID 104 (H): N 128.205 128.205 129.071 -0.866 RESID 104 (H): HA 3.988 3.988 4.386 -0.398 RESID 104 (H): C 174.578 174.578 175.949 -1.371 RESID 104 (H): CA 58.611 58.611 58.583 0.028 RESID 104 (H): CB 29.409 29.409 30.070 -0.661 RESID 104 (H): H 8.687 8.687 9.239 -0.552 RESID 105 (R): N 122.904 122.904 118.180 4.724 RESID 105 (R): HA 4.074 4.074 4.402 -0.328 RESID 105 (R): C 177.144 177.144 176.387 0.757 RESID 105 (R): CA 57.927 57.927 56.885 1.042 RESID 105 (R): CB 30.044 30.044 31.339 -1.295 RESID 105 (R): H 8.313 8.313 7.901 0.412 RESID 106 (C): N 117.302 117.302 116.853 0.449 RESID 106 (C): HA 4.611 4.611 4.891 -0.281 RESID 106 (C): C 176.169 176.169 174.201 1.968 RESID 106 (C): CA 59.123 59.123 58.779 0.344 RESID 106 (C): CB 31.987 31.987 29.905 2.082 RESID 106 (C): H 7.774 7.774 7.525 0.249 RESID 107 (Q): N 114.676 114.676 114.439 0.237 RESID 107 (Q): HA 3.972 3.972 3.975 -0.003 RESID 107 (Q): C 174.214 174.214 174.963 -0.749 RESID 107 (Q): CA 58.012 58.012 57.199 0.813 RESID 107 (Q): CB 25.775 25.775 26.157 -0.383 RESID 107 (Q): H 7.445 7.445 8.754 -1.309 RESID 108 (R): N 123.216 123.216 119.184 4.032 RESID 108 (R): HA 4.418 4.418 4.909 -0.491 RESID 108 (R): C 176.328 176.328 174.021 2.307 RESID 108 (R): CA 55.812 55.812 52.779 3.033 RESID 108 (R): CB 29.930 29.930 31.162 -1.232 RESID 108 (R): H 8.198 8.198 7.825 0.373 RESID 109 (P): HA 4.328 4.328 4.922 -0.594 RESID 109 (P): C 177.207 177.207 176.632 0.575 RESID 109 (P): CA 62.890 62.890 62.673 0.217 RESID 109 (P): CB 31.342 31.342 32.503 -1.161 RESID 110 (L): N 125.120 125.120 121.086 4.034 RESID 110 (L): HA 4.202 4.202 4.463 -0.261 RESID 110 (L): C 178.519 178.519 177.248 1.271 RESID 110 (L): CA 55.226 55.226 54.248 0.978 RESID 110 (L): CB 42.773 42.773 42.667 0.106 RESID 110 (L): H 8.970 8.970 8.195 0.775 RESID 111 (G): N 110.726 110.726 108.798 1.928 RESID 111 (G): C 172.771 172.771 173.611 -0.840 RESID 111 (G): CA 44.093 44.093 43.578 0.515 RESID 111 (G): H 9.243 9.243 9.342 -0.099 RESID 112 (P): HA 3.910 3.910 4.201 -0.291 RESID 112 (P): C 179.071 179.071 178.695 0.376 RESID 112 (P): CA 65.955 65.955 66.111 -0.156 RESID 112 (P): CB 31.405 31.405 31.924 -0.519 RESID 113 (E): N 117.470 117.470 116.504 0.966 RESID 113 (E): HA 3.933 3.933 4.164 -0.231 RESID 113 (E): C 179.695 179.695 178.906 0.789 RESID 113 (E): CA 59.633 59.633 59.497 0.136 RESID 113 (E): CB 27.957 27.957 29.010 -1.053 RESID 113 (E): H 8.895 8.895 9.030 -0.135 RESID 114 (E): N 120.592 120.592 118.974 1.618 RESID 114 (E): HA 3.831 3.831 4.147 -0.316 RESID 114 (E): C 179.784 179.784 179.159 0.625 RESID 114 (E): CA 59.058 59.058 59.116 -0.058 RESID 114 (E): CB 31.022 31.022 29.612 1.410 RESID 114 (E): H 7.404 7.404 7.605 -0.201 RESID 115 (K): N 119.050 119.050 119.431 -0.381 RESID 115 (K): HA 3.754 3.754 4.170 -0.416 RESID 115 (K): C 177.260 177.260 179.222 -1.962 RESID 115 (K): CA 60.591 60.591 59.693 0.898 RESID 115 (K): CB 32.747 32.747 32.512 0.235 RESID 115 (K): H 7.787 7.787 8.060 -0.273 RESID 116 (Q): N 116.815 116.815 118.766 -1.951 RESID 116 (Q): HA 3.652 3.652 4.164 -0.512 RESID 116 (Q): C 177.326 177.326 178.513 -1.187 RESID 116 (Q): CA 57.750 57.750 58.373 -0.623 RESID 116 (Q): CB 28.325 28.325 28.277 0.048 RESID 116 (Q): H 7.999 7.999 8.152 -0.153 RESID 117 (K): N 119.290 119.290 119.244 0.046 RESID 117 (K): HA 3.966 3.966 4.193 -0.227 RESID 117 (K): C 178.407 178.407 179.222 -0.815 RESID 117 (K): CA 59.059 59.059 59.031 0.028 RESID 117 (K): CB 32.020 32.020 32.175 -0.155 RESID 117 (K): H 7.745 7.745 8.269 -0.524 RESID 118 (L): N 117.143 117.143 119.322 -2.179 RESID 118 (L): HA 3.639 3.639 4.149 -0.510 RESID 118 (L): C 178.387 178.387 178.431 -0.044 RESID 118 (L): CA 58.993 58.993 58.007 0.987 RESID 118 (L): CB 40.814 40.814 41.298 -0.485 RESID 118 (L): H 6.946 6.946 7.507 -0.561 RESID 119 (V): N 117.817 117.817 118.337 -0.520 RESID 119 (V): HA 3.933 3.933 3.694 0.239 RESID 119 (V): C 181.923 181.923 178.197 3.726 RESID 119 (V): CA 65.189 65.189 65.122 0.067 RESID 119 (V): CB 31.533 31.533 30.742 0.791 RESID 119 (V): H 7.226 7.226 7.335 -0.109 RESID 120 (D): N 124.253 124.253 122.221 2.032 RESID 120 (D): HA 4.138 4.138 4.528 -0.390 RESID 120 (D): C 178.176 178.176 178.020 0.156 RESID 120 (D): CA 57.525 57.525 57.699 -0.174 RESID 120 (D): CB 40.155 40.155 41.279 -1.124 RESID 120 (D): H 9.072 9.072 8.648 0.424 RESID 121 (E): N 116.083 116.083 118.084 -2.001 RESID 121 (E): HA 4.138 4.138 4.389 -0.251 RESID 121 (E): C 174.770 174.770 176.066 -1.296 RESID 121 (E): CA 55.919 55.919 56.422 -0.503 RESID 121 (E): CB 29.110 29.110 30.068 -0.958 RESID 121 (E): H 7.890 7.890 8.214 -0.324 RESID 122 (K): N 116.507 116.507 115.014 1.493 RESID 122 (K): HA 3.857 3.857 4.267 -0.410 RESID 122 (K): C 175.338 175.338 175.797 -0.459 RESID 122 (K): CA 56.862 56.862 57.043 -0.181 RESID 122 (K): CB 28.704 28.704 29.547 -0.843 RESID 122 (K): H 7.773 7.773 7.756 0.017 RESID 123 (K): N 117.470 117.470 118.985 -1.515 RESID 123 (K): HA 4.343 4.343 4.575 -0.232 RESID 123 (K): C 175.043 175.043 175.798 -0.755 RESID 123 (K): CA 53.438 53.438 55.013 -1.575 RESID 123 (K): CB 33.321 33.321 34.012 -0.691 RESID 123 (K): H 8.313 8.313 8.550 -0.237 RESID 124 (R): N 117.335 117.335 117.785 -0.450 RESID 124 (R): HA 3.910 3.910 4.981 -1.071 RESID 124 (R): C 174.585 174.585 175.960 -1.375 RESID 124 (R): CA 55.658 55.658 55.016 0.642 RESID 124 (R): CB 31.791 31.791 32.451 -0.660 RESID 124 (R): H 7.808 7.808 8.150 -0.342 RESID 125 (F): N 118.241 118.241 120.265 -2.024 RESID 125 (F): HA 4.522 4.522 4.790 -0.268 RESID 125 (F): C 175.775 175.775 175.894 -0.119 RESID 125 (F): CA 57.206 57.206 57.832 -0.626 RESID 125 (F): CB 41.560 41.560 40.688 0.872 RESID 125 (F): H 8.751 8.751 9.185 -0.434 RESID 126 (H): N 118.530 118.530 122.496 -3.966 RESID 126 (H): HA 5.353 5.353 5.618 -0.265 RESID 126 (H): C 175.729 175.729 174.037 1.692 RESID 126 (H): CA 54.907 54.907 54.390 0.517 RESID 126 (H): CB 33.130 33.130 32.798 0.332 RESID 126 (H): H 8.361 8.361 9.667 -1.306 RESID 127 (E): N 131.788 131.788 128.136 3.652 RESID 127 (E): HA 3.882 3.882 4.659 -0.777 RESID 127 (E): C 174.793 174.793 174.517 0.276 RESID 127 (E): CA 55.035 55.035 54.210 0.825 RESID 127 (E): CB 29.170 29.170 31.389 -2.219 RESID 127 (E): H 8.758 8.758 8.814 -0.056 RESID 128 (I): N 128.184 128.184 125.139 3.045 RESID 128 (I): HA 3.985 3.985 4.314 -0.329 RESID 128 (I): C 175.891 175.891 174.970 0.921 RESID 128 (I): CA 60.463 60.463 60.439 0.024 RESID 128 (I): CB 40.488 40.488 40.194 0.294 RESID 128 (I): H 8.703 8.703 8.708 -0.005 RESID 129 (A): N 132.539 132.539 130.286 2.253 RESID 129 (A): HA 3.678 3.678 4.215 -0.537 RESID 129 (A): C 177.344 177.344 177.536 -0.192 RESID 129 (A): CA 52.736 52.736 53.166 -0.430 RESID 129 (A): CB 16.845 16.845 17.402 -0.557 RESID 129 (A): H 9.154 9.154 8.765 0.389 RESID 130 (G): N 102.343 102.343 102.578 -0.235 RESID 130 (G): C 173.476 173.476 173.613 -0.137 RESID 130 (G): CA 45.326 45.326 44.296 1.030 RESID 130 (G): H 8.300 8.300 8.209 0.091 RESID 131 (R): N 119.821 119.821 120.805 -0.984 RESID 131 (R): HA 4.407 4.407 4.603 -0.196 RESID 131 (R): C 174.194 174.194 174.694 -0.500 RESID 131 (R): CA 53.757 53.757 53.954 -0.197 RESID 131 (R): CB 32.641 32.641 31.697 0.944 RESID 131 (R): H 7.432 7.432 7.688 -0.256 RESID 132 (W): N 121.613 121.613 125.921 -4.308 RESID 132 (W): HA 4.660 4.660 5.399 -0.739 RESID 132 (W): C 177.066 177.066 176.185 0.881 RESID 132 (W): CA 58.036 58.036 56.201 1.835 RESID 132 (W): CB 30.384 30.384 31.701 -1.317 RESID 132 (W): H 8.792 8.792 8.903 -0.111 RESID 133 (T): N 113.385 113.385 112.279 1.106 RESID 133 (T): HA 5.672 5.672 5.711 -0.039 RESID 133 (T): C 174.072 174.072 173.876 0.196 RESID 133 (T): CA 60.366 60.366 60.580 -0.213 RESID 133 (T): CB 74.228 74.228 72.361 1.867 RESID 133 (T): H 8.717 8.717 9.018 -0.301 RESID 134 (G): N 106.120 106.120 108.676 -2.556 RESID 134 (G): C 171.492 171.492 171.221 0.271 RESID 134 (G): CA 44.672 44.672 44.421 0.251 RESID 134 (G): H 7.801 7.801 9.077 -1.276 RESID 135 (Q): N 121.960 121.960 119.265 2.695 RESID 135 (Q): HA 5.323 5.323 4.692 0.631 RESID 135 (Q): C 174.127 174.127 174.762 -0.635 RESID 135 (Q): CA 55.226 55.226 53.684 1.542 RESID 135 (Q): CB 31.852 31.852 31.387 0.466 RESID 135 (Q): H 6.666 6.666 8.265 -1.599 RESID 136 (C): N 127.144 127.144 121.896 5.248 RESID 136 (C): HA 4.392 4.392 4.834 -0.442 RESID 136 (C): C 174.515 174.515 176.156 -1.641 RESID 136 (C): CA 58.044 58.044 56.893 1.151 RESID 136 (C): CB 30.910 30.910 29.978 0.932 RESID 136 (C): H 9.059 9.059 8.322 0.737 RESID 137 (A): N 120.727 120.727 128.186 -7.459 RESID 137 (A): HA 4.046 4.046 4.221 -0.175 RESID 137 (A): C 180.471 180.471 179.787 0.684 RESID 137 (A): CA 55.263 55.263 55.091 0.172 RESID 137 (A): CB 18.824 18.824 18.793 0.031 RESID 137 (A): H 9.421 9.421 9.063 0.358 RESID 138 (N): N 118.029 118.029 117.583 0.446 RESID 138 (N): HA 4.350 4.350 4.441 -0.091 RESID 138 (N): C 177.697 177.697 177.079 0.618 RESID 138 (N): CA 55.929 55.929 56.780 -0.851 RESID 138 (N): CB 39.005 39.005 38.575 0.430 RESID 138 (N): H 8.402 8.402 9.443 -1.041 RESID 139 (C): N 124.099 124.099 115.752 8.347 RESID 139 (C): HA 3.806 3.806 4.728 -0.922 RESID 139 (C): C 176.922 176.922 177.124 -0.202 RESID 139 (C): CA 63.337 63.337 59.675 3.663 RESID 139 (C): CB 29.362 29.362 27.157 2.205 RESID 139 (C): H 8.566 8.566 7.705 0.861 RESID 140 (W): N 121.992 121.992 124.026 -2.034 RESID 140 (W): HA 4.074 4.074 4.457 -0.383 RESID 140 (W): C 177.459 177.459 178.023 -0.564 RESID 140 (W): CA 58.734 58.734 59.095 -0.361 RESID 140 (W): CB 29.268 29.268 29.014 0.254 RESID 140 (W): H 8.089 8.089 8.491 -0.402 RESID 141 (Q): N 119.840 119.840 118.014 1.826 RESID 141 (Q): HA 3.806 3.806 3.742 0.064 RESID 141 (Q): C 176.723 176.723 178.816 -2.093 RESID 141 (Q): CA 57.206 57.206 59.099 -1.893 RESID 141 (Q): CB 28.640 28.640 28.214 0.426 RESID 141 (Q): H 7.890 7.890 8.481 -0.591 RESID 142 (R): N 120.052 120.052 116.089 3.963 RESID 142 (R): HA 3.972 3.972 4.195 -0.223 RESID 142 (R): C 177.244 177.244 176.787 0.457 RESID 142 (R): CA 57.270 57.270 57.453 -0.182 RESID 142 (R): CB 30.257 30.257 29.399 0.858 RESID 142 (R): H 7.801 7.801 7.847 -0.046 RESID 143 (T): N 113.500 113.500 113.602 -0.102 RESID 143 (T): HA 4.037 4.037 4.233 -0.196 RESID 143 (T): C 174.825 174.825 175.021 -0.196 RESID 143 (T): CA 62.851 62.851 64.774 -1.923 RESID 143 (T): CB 69.717 69.717 68.691 1.026 RESID 143 (T): H 7.821 7.821 7.271 0.550 RESID 144 (R): N 122.846 122.846 123.078 -0.232 RESID 144 (R): HA 4.005 4.005 4.313 -0.308 RESID 144 (R): C 176.534 176.534 176.716 -0.182 RESID 144 (R): CA 56.504 56.504 55.559 0.945 RESID 144 (R): CB 30.320 30.320 29.641 0.679 RESID 144 (R): H 7.931 7.931 7.269 0.662 RESID 145 (Q): N 121.054 121.054 122.646 -1.592 RESID 145 (Q): HA 4.010 4.010 4.086 -0.076 RESID 145 (Q): C 176.146 176.146 177.236 -1.090 RESID 145 (Q): CA 56.057 56.057 58.092 -2.035 RESID 145 (Q): CB 29.170 29.170 28.857 0.313 RESID 145 (Q): H 8.177 8.177 8.696 -0.519 RESID 146 (R): N 121.748 121.748 120.925 0.823 RESID 146 (R): HA 3.976 3.976 4.419 -0.443 RESID 146 (R): C 176.046 176.046 175.393 0.653 RESID 146 (R): CA 56.312 56.312 54.972 1.340 RESID 146 (R): CB 30.511 30.511 27.878 2.634 RESID 146 (R): H 8.197 8.197 8.108 0.089 RESID 147 (N): N 119.204 119.204 119.483 -0.279 RESID 147 (N): HA 4.451 4.451 4.785 -0.334 RESID 147 (N): C 175.207 175.207 174.306 0.901 RESID 147 (N): CA 53.247 53.247 52.720 0.527 RESID 147 (N): CB 38.558 38.558 40.679 -2.121 RESID 147 (N): H 8.313 8.313 7.831 0.482 RESID 148 (E): N 120.919 120.919 125.039 -4.120 RESID 148 (E): HA 4.087 4.087 4.388 -0.301 RESID 148 (E): C 176.534 176.534 176.638 -0.104 RESID 148 (E): CA 56.759 56.759 56.151 0.608 RESID 148 (E): CB 30.128 30.128 30.393 -0.265 RESID 148 (E): H 8.252 8.252 8.688 -0.436 RESID 149 (T): N 114.946 114.946 118.674 -3.728 RESID 149 (T): HA 4.052 4.052 4.315 -0.263 RESID 149 (T): C 174.203 174.203 173.990 0.213 RESID 149 (T): CA 62.066 62.066 63.639 -1.573 RESID 149 (T): CB 69.651 69.651 67.200 2.451 RESID 149 (T): H 8.033 8.033 8.566 -0.533 RESID 150 (Q): N 123.810 123.810 122.822 0.988 RESID 150 (Q): HA 4.151 4.151 4.505 -0.354 RESID 150 (Q): C 174.893 174.893 175.040 -0.147 RESID 150 (Q): CA 55.801 55.801 55.931 -0.130 RESID 150 (Q): CB 29.362 29.362 30.775 -1.413 RESID 150 (Q): H 8.231 8.231 8.577 -0.346 N HA C CA CB H RESID 79 (M): 3.240 -0.307 1.054 1.411 -4.453 -0.424 RESID 80 (S): 2.000 -0.503 0.259 -0.364 0.270 0.005 RESID 81 (R): -4.696 -0.133 0.539 1.794 -0.185 -0.269 RESID 82 (S): -1.392 -0.530 0.297 0.550 -0.367 -0.288 RESID 83 (V): -4.387 -0.233 0.774 -1.439 1.774 -0.328 RESID 84 (Y): -0.708 -0.347 0.912 0.696 -2.443 0.366 RESID 85 (G): 0.877 ----- -1.088 0.691 ----- 2.200 RESID 86 (T): -5.203 -0.240 0.786 -1.598 -0.380 -0.381 RESID 87 (T): 1.317 -0.395 -0.594 -1.228 -0.102 -0.873 RESID 88 (L): 0.571 -0.445 0.680 -0.184 -0.504 -0.141 RESID 89 (E): 1.347 -0.119 0.087 -0.306 0.213 -0.332 RESID 90 (A): 0.743 -0.363 0.692 0.110 -0.939 -0.132 RESID 91 (I): -1.690 -0.137 0.181 -0.757 1.126 -0.665 RESID 92 (T): -5.668 -0.395 0.175 -2.092 1.973 -0.333 RESID 93 (K): 0.935 -0.463 -0.390 -0.368 -2.529 -0.303 RESID 94 (K): 0.376 -0.286 -1.234 -0.445 0.138 -0.071 RESID 95 (S): -5.512 -0.825 0.193 -1.646 0.350 -0.479 RESID 96 (L): 0.983 -0.263 0.472 -1.166 0.465 0.692 RESID 97 (Y): -1.582 -0.437 -2.027 -1.038 -1.075 -0.435 RESID 98 (D): -2.019 -0.087 0.211 -0.704 0.073 -0.442 RESID 99 (L): -0.063 -0.403 0.105 -1.205 2.126 -0.921 RESID 100 (S): ----- -0.228 -0.155 -1.368 -0.671 ----- RESID 101 (I): 1.730 -0.384 -0.709 -0.618 0.337 0.538 RESID 102 (R): -0.195 -0.178 0.402 -0.601 0.290 -0.709 RESID 103 (C): 1.509 -0.529 2.043 0.031 3.677 -0.368 RESID 104 (H): -0.866 -0.398 -1.371 0.028 -0.661 -0.552 RESID 105 (R): 4.724 -0.328 0.757 1.042 -1.295 0.412 RESID 106 (C): 0.449 -0.281 1.968 0.344 2.082 0.249 RESID 107 (Q): 0.237 -0.003 -0.749 0.813 -0.383 -1.309 RESID 108 (R): 4.032 -0.491 2.307 3.033 -1.232 0.373 RESID 109 (P): ----- -0.594 0.575 0.217 -1.161 ----- RESID 110 (L): 4.034 -0.261 1.271 0.978 0.106 0.775 RESID 111 (G): 1.928 ----- -0.840 0.515 ----- -0.099 RESID 112 (P): ----- -0.291 0.376 -0.156 -0.519 ----- RESID 113 (E): 0.966 -0.231 0.789 0.136 -1.053 -0.135 RESID 114 (E): 1.618 -0.316 0.625 -0.058 1.410 -0.201 RESID 115 (K): -0.381 -0.416 -1.962 0.898 0.235 -0.273 RESID 116 (Q): -1.951 -0.512 -1.187 -0.623 0.048 -0.153 RESID 117 (K): 0.046 -0.227 -0.815 0.028 -0.155 -0.524 RESID 118 (L): -2.179 -0.510 -0.044 0.987 -0.485 -0.561 RESID 119 (V): -0.520 0.239 3.726 0.067 0.791 -0.109 RESID 120 (D): 2.032 -0.390 0.156 -0.174 -1.124 0.424 RESID 121 (E): -2.001 -0.251 -1.296 -0.503 -0.958 -0.324 RESID 122 (K): 1.493 -0.410 -0.459 -0.181 -0.843 0.017 RESID 123 (K): -1.515 -0.232 -0.755 -1.575 -0.691 -0.237 RESID 124 (R): -0.450 -1.071 -1.375 0.642 -0.660 -0.342 RESID 125 (F): -2.024 -0.268 -0.119 -0.626 0.872 -0.434 RESID 126 (H): -3.966 -0.265 1.692 0.517 0.332 -1.306 RESID 127 (E): 3.652 -0.777 0.276 0.825 -2.219 -0.056 RESID 128 (I): 3.045 -0.329 0.921 0.024 0.294 -0.005 RESID 129 (A): 2.253 -0.537 -0.192 -0.430 -0.557 0.389 RESID 130 (G): -0.235 ----- -0.137 1.030 ----- 0.091 RESID 131 (R): -0.984 -0.196 -0.500 -0.197 0.944 -0.256 RESID 132 (W): -4.308 -0.739 0.881 1.835 -1.317 -0.111 RESID 133 (T): 1.106 -0.039 0.196 -0.213 1.867 -0.301 RESID 134 (G): -2.556 ----- 0.271 0.251 ----- -1.276 RESID 135 (Q): 2.695 0.631 -0.635 1.542 0.466 -1.599 RESID 136 (C): 5.248 -0.442 -1.641 1.151 0.932 0.737 RESID 137 (A): -7.459 -0.175 0.684 0.172 0.031 0.358 RESID 138 (N): 0.446 -0.091 0.618 -0.851 0.430 -1.041 RESID 139 (C): 8.347 -0.922 -0.202 3.663 2.205 0.861 RESID 140 (W): -2.034 -0.383 -0.564 -0.361 0.254 -0.402 RESID 141 (Q): 1.826 0.064 -2.093 -1.893 0.426 -0.591 RESID 142 (R): 3.963 -0.223 0.457 -0.182 0.858 -0.046 RESID 143 (T): -0.102 -0.196 -0.196 -1.923 1.026 0.550 RESID 144 (R): -0.232 -0.308 -0.182 0.945 0.679 0.662 RESID 145 (Q): -1.592 -0.076 -1.090 -2.035 0.313 -0.519 RESID 146 (R): 0.823 -0.443 0.653 1.340 2.634 0.089 RESID 147 (N): -0.279 -0.334 0.901 0.527 -2.121 0.482 RESID 148 (E): -4.120 -0.301 -0.104 0.608 -0.265 -0.436 RESID 149 (T): -3.728 -0.263 0.213 -1.573 2.451 -0.533 RESID 150 (Q): 0.988 -0.354 -0.147 -0.130 -1.413 -0.346 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 69 Average Difference: 0.073 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 77 Average Difference: 0.299 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 73 Average Difference: -0.093 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 73 Average Difference: -0.001 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 69 Average Difference: 0.007 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 69 Average Difference: 0.170 +/- 0.588 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.953 -0.606 RESID 78 (H): C 175.140 175.140 174.262 0.878 RESID 78 (H): CA 56.358 56.358 55.444 0.914 RESID 78 (H): CB 30.889 30.889 31.773 -0.885 RESID 79 (M): N 122.047 122.047 121.620 0.427 RESID 79 (M): HA 4.344 4.344 4.676 -0.332 RESID 79 (M): C 175.632 175.632 174.768 0.864 RESID 79 (M): CA 55.001 55.001 53.744 1.257 RESID 79 (M): CB 32.569 32.569 37.308 -4.739 RESID 79 (M): H 8.080 8.080 8.204 -0.124 RESID 80 (S): N 118.202 118.202 117.164 1.038 RESID 80 (S): HA 4.176 4.176 5.002 -0.826 RESID 80 (S): C 174.383 174.383 174.483 -0.100 RESID 80 (S): CA 58.292 58.292 58.349 -0.057 RESID 80 (S): CB 63.528 63.528 63.328 0.200 RESID 80 (S): H 8.382 8.382 8.417 -0.035 RESID 81 (R): N 121.228 121.228 127.723 -6.495 RESID 81 (R): HA 4.327 4.327 4.429 -0.102 RESID 81 (R): C 175.037 175.037 174.622 0.415 RESID 81 (R): CA 56.631 56.631 54.890 1.741 RESID 81 (R): CB 33.641 33.641 33.815 -0.174 RESID 81 (R): H 7.978 7.978 8.338 -0.360 RESID 82 (S): N 118.087 118.087 121.069 -2.982 RESID 82 (S): HA 5.417 5.417 5.459 -0.042 RESID 82 (S): C 174.388 174.388 174.098 0.290 RESID 82 (S): CA 57.461 57.461 57.234 0.227 RESID 82 (S): CB 64.295 64.295 63.102 1.193 RESID 82 (S): H 8.272 8.272 8.526 -0.254 RESID 83 (V): N 115.639 115.639 119.329 -3.690 RESID 83 (V): HA 4.662 4.662 4.788 -0.126 RESID 83 (V): C 174.683 174.683 174.123 0.560 RESID 83 (V): CA 58.077 58.077 59.295 -1.218 RESID 83 (V): CB 36.499 36.499 35.256 1.243 RESID 83 (V): H 8.765 8.765 9.071 -0.306 RESID 84 (Y): N 119.744 119.744 118.323 1.421 RESID 84 (Y): HA 4.752 4.752 5.002 -0.250 RESID 84 (Y): C 178.164 178.164 177.983 0.181 RESID 84 (Y): CA 58.228 58.228 57.882 0.346 RESID 84 (Y): CB 38.941 38.941 39.493 -0.552 RESID 84 (Y): H 8.382 8.382 7.850 0.532 RESID 85 (G): N 110.032 110.032 108.742 1.290 RESID 85 (G): C 174.644 174.644 176.006 -1.362 RESID 85 (G): CA 48.393 48.393 47.992 0.401 RESID 85 (G): H 10.672 10.672 9.357 1.315 RESID 86 (T): N 111.381 111.381 117.182 -5.801 RESID 86 (T): HA 3.910 3.910 4.373 -0.463 RESID 86 (T): C 177.451 177.451 176.247 1.204 RESID 86 (T): CA 64.747 64.747 65.739 -0.992 RESID 86 (T): CB 68.016 68.016 68.405 -0.389 RESID 86 (T): H 8.074 8.074 8.293 -0.219 RESID 87 (T): N 120.650 120.650 119.702 0.948 RESID 87 (T): HA 3.831 3.831 4.166 -0.335 RESID 87 (T): C 175.137 175.137 175.672 -0.535 RESID 87 (T): CA 65.061 65.061 66.699 -1.638 RESID 87 (T): CB 68.510 68.510 68.572 -0.062 RESID 87 (T): H 6.919 6.919 7.702 -0.783 RESID 88 (L): N 123.348 123.348 122.379 0.969 RESID 88 (L): HA 3.223 3.223 3.732 -0.509 RESID 88 (L): C 179.473 179.473 178.977 0.496 RESID 88 (L): CA 57.525 57.525 57.964 -0.439 RESID 88 (L): CB 40.410 40.410 41.111 -0.701 RESID 88 (L): H 7.780 7.780 8.008 -0.228 RESID 89 (E): N 119.359 119.359 118.189 1.170 RESID 89 (E): HA 3.908 3.908 4.242 -0.334 RESID 89 (E): C 178.952 178.952 178.962 -0.010 RESID 89 (E): CA 59.122 59.122 59.092 0.030 RESID 89 (E): CB 29.170 29.170 29.286 -0.116 RESID 89 (E): H 7.736 7.736 8.094 -0.358 RESID 90 (A): N 122.172 122.172 122.434 -0.262 RESID 90 (A): HA 3.882 3.882 4.275 -0.393 RESID 90 (A): C 180.416 180.416 178.764 1.652 RESID 90 (A): CA 54.652 54.652 54.241 0.411 RESID 90 (A): CB 17.930 17.930 18.759 -0.829 RESID 90 (A): H 7.069 7.069 7.361 -0.292 RESID 91 (I): N 116.892 116.892 118.085 -1.193 RESID 91 (I): HA 3.537 3.537 3.865 -0.328 RESID 91 (I): C 178.374 178.374 177.723 0.651 RESID 91 (I): CA 64.806 64.806 64.335 0.471 RESID 91 (I): CB 39.261 39.261 38.264 0.997 RESID 91 (I): H 8.190 8.190 8.319 -0.129 RESID 92 (T): N 107.469 107.469 111.998 -4.529 RESID 92 (T): HA 3.857 3.857 4.332 -0.475 RESID 92 (T): C 175.415 175.415 174.435 0.980 RESID 92 (T): CA 62.826 62.826 63.467 -0.641 RESID 92 (T): CB 71.064 71.064 69.513 1.551 RESID 92 (T): H 7.500 7.500 7.905 -0.405 RESID 93 (K): N 116.931 116.931 118.889 -1.958 RESID 93 (K): HA 3.588 3.588 4.053 -0.465 RESID 93 (K): C 174.891 174.891 175.041 -0.150 RESID 93 (K): CA 57.293 57.293 57.437 -0.144 RESID 93 (K): CB 28.848 28.848 30.786 -1.938 RESID 93 (K): H 7.602 7.602 7.660 -0.058 RESID 94 (K): N 118.742 118.742 118.695 0.047 RESID 94 (K): HA 4.266 4.266 4.550 -0.284 RESID 94 (K): C 174.268 174.268 175.294 -1.026 RESID 94 (K): CA 54.077 54.077 54.503 -0.426 RESID 94 (K): CB 36.578 36.578 37.182 -0.604 RESID 94 (K): H 7.541 7.541 7.509 0.032 RESID 95 (S): N 112.229 112.229 117.654 -5.425 RESID 95 (S): HA 4.049 4.049 4.651 -0.602 RESID 95 (S): C 176.801 176.801 176.212 0.589 RESID 95 (S): CA 56.769 56.769 58.062 -1.293 RESID 95 (S): CB 63.965 63.965 63.943 0.022 RESID 95 (S): H 8.095 8.095 9.044 -0.949 RESID 96 (L): N 125.872 125.872 123.649 2.223 RESID 96 (L): HA 3.423 3.423 3.829 -0.406 RESID 96 (L): C 178.974 178.974 178.623 0.351 RESID 96 (L): CA 57.461 57.461 58.253 -0.792 RESID 96 (L): CB 41.943 41.943 41.640 0.303 RESID 96 (L): H 9.681 9.681 9.173 0.508 RESID 97 (Y): N 115.081 115.081 117.624 -2.543 RESID 97 (Y): HA 3.614 3.614 4.090 -0.476 RESID 97 (Y): C 175.808 175.808 177.224 -1.416 RESID 97 (Y): CA 60.300 60.300 61.332 -1.032 RESID 97 (Y): CB 37.153 37.153 38.345 -1.192 RESID 97 (Y): H 7.650 7.650 8.369 -0.719 RESID 98 (D): N 117.258 117.258 119.523 -2.265 RESID 98 (D): HA 4.368 4.368 4.428 -0.060 RESID 98 (D): C 176.124 176.124 176.225 -0.101 RESID 98 (D): CA 54.873 54.873 55.235 -0.362 RESID 98 (D): CB 41.861 41.861 41.598 0.263 RESID 98 (D): H 7.391 7.391 7.716 -0.325 RESID 99 (L): N 122.018 122.018 121.961 0.057 RESID 99 (L): HA 3.945 3.945 4.436 -0.491 RESID 99 (L): C 175.802 175.802 175.272 0.530 RESID 99 (L): CA 54.285 54.285 54.760 -0.475 RESID 99 (L): CB 43.953 43.953 42.074 1.879 RESID 99 (L): H 6.973 6.973 8.090 -1.117 RESID 100 (S): HA 4.221 4.221 4.592 -0.371 RESID 100 (S): C 173.633 173.633 173.821 -0.188 RESID 100 (S): CA 57.334 57.334 57.733 -0.399 RESID 100 (S): CB 61.954 61.954 63.871 -1.917 RESID 101 (I): N 128.955 128.955 126.369 2.586 RESID 101 (I): HA 4.304 4.304 4.164 0.140 RESID 101 (I): C 174.538 174.538 175.374 -0.836 RESID 101 (I): CA 59.633 59.633 60.766 -1.133 RESID 101 (I): CB 40.729 40.729 39.087 1.642 RESID 101 (I): H 8.450 8.450 8.287 0.163 RESID 102 (R): N 124.504 124.504 123.371 1.133 RESID 102 (R): HA 4.765 4.765 4.830 -0.065 RESID 102 (R): C 175.580 175.580 175.285 0.295 RESID 102 (R): CA 54.013 54.013 55.156 -1.143 RESID 102 (R): CB 32.938 32.938 31.836 1.102 RESID 102 (R): H 7.650 7.650 8.129 -0.479 RESID 103 (C): N 123.039 123.039 122.186 0.853 RESID 103 (C): HA 4.330 4.330 4.699 -0.369 RESID 103 (C): C 178.309 178.309 176.353 1.956 RESID 103 (C): CA 58.611 58.611 58.400 0.211 RESID 103 (C): CB 30.803 30.803 27.604 3.199 RESID 103 (C): H 8.505 8.505 8.862 -0.357 RESID 104 (H): N 128.205 128.205 128.851 -0.646 RESID 104 (H): HA 3.988 3.988 4.437 -0.449 RESID 104 (H): C 174.578 174.578 175.955 -1.377 RESID 104 (H): CA 58.611 58.611 58.137 0.474 RESID 104 (H): CB 29.409 29.409 29.954 -0.545 RESID 104 (H): H 8.687 8.687 9.282 -0.595 RESID 105 (R): N 122.904 122.904 117.940 4.964 RESID 105 (R): HA 4.074 4.074 4.334 -0.260 RESID 105 (R): C 177.144 177.144 176.626 0.518 RESID 105 (R): CA 57.927 57.927 57.864 0.063 RESID 105 (R): CB 30.044 30.044 31.630 -1.586 RESID 105 (R): H 8.313 8.313 7.880 0.433 RESID 106 (C): N 117.302 117.302 116.613 0.689 RESID 106 (C): HA 4.611 4.611 4.900 -0.289 RESID 106 (C): C 176.169 176.169 174.285 1.884 RESID 106 (C): CA 59.123 59.123 58.731 0.392 RESID 106 (C): CB 31.987 31.987 30.149 1.838 RESID 106 (C): H 7.774 7.774 7.553 0.221 RESID 107 (Q): N 114.676 114.676 114.454 0.222 RESID 107 (Q): HA 3.972 3.972 4.020 -0.048 RESID 107 (Q): C 174.214 174.214 175.042 -0.828 RESID 107 (Q): CA 58.012 58.012 57.261 0.751 RESID 107 (Q): CB 25.775 25.775 26.232 -0.457 RESID 107 (Q): H 7.445 7.445 8.772 -1.327 RESID 108 (R): N 123.216 123.216 119.295 3.921 RESID 108 (R): HA 4.418 4.418 4.908 -0.490 RESID 108 (R): C 176.328 176.328 174.009 2.319 RESID 108 (R): CA 55.812 55.812 52.804 3.008 RESID 108 (R): CB 29.930 29.930 31.145 -1.216 RESID 108 (R): H 8.198 8.198 7.806 0.392 RESID 109 (P): HA 4.328 4.328 4.912 -0.584 RESID 109 (P): C 177.207 177.207 176.669 0.538 RESID 109 (P): CA 62.890 62.890 62.579 0.311 RESID 109 (P): CB 31.342 31.342 32.510 -1.168 RESID 110 (L): N 125.120 125.120 122.654 2.466 RESID 110 (L): HA 4.202 4.202 4.356 -0.154 RESID 110 (L): C 178.519 178.519 176.827 1.692 RESID 110 (L): CA 55.226 55.226 54.694 0.532 RESID 110 (L): CB 42.773 42.773 41.845 0.928 RESID 110 (L): H 8.970 8.970 8.701 0.269 RESID 111 (G): N 110.726 110.726 109.733 0.993 RESID 111 (G): C 172.771 172.771 173.811 -1.040 RESID 111 (G): CA 44.093 44.093 43.334 0.759 RESID 111 (G): H 9.243 9.243 8.270 0.973 RESID 112 (P): HA 3.910 3.910 4.238 -0.328 RESID 112 (P): C 179.071 179.071 178.822 0.249 RESID 112 (P): CA 65.955 65.955 65.715 0.240 RESID 112 (P): CB 31.405 31.405 31.863 -0.458 RESID 113 (E): N 117.470 117.470 118.659 -1.189 RESID 113 (E): HA 3.933 3.933 4.160 -0.227 RESID 113 (E): C 179.695 179.695 179.042 0.653 RESID 113 (E): CA 59.633 59.633 60.004 -0.371 RESID 113 (E): CB 27.957 27.957 28.486 -0.529 RESID 113 (E): H 8.895 8.895 8.926 -0.031 RESID 114 (E): N 120.592 120.592 118.896 1.696 RESID 114 (E): HA 3.831 3.831 4.168 -0.337 RESID 114 (E): C 179.784 179.784 179.234 0.550 RESID 114 (E): CA 59.058 59.058 59.336 -0.278 RESID 114 (E): CB 31.022 31.022 28.955 2.067 RESID 114 (E): H 7.404 7.404 8.717 -1.313 RESID 115 (K): N 119.050 119.050 119.252 -0.202 RESID 115 (K): HA 3.754 3.754 4.111 -0.357 RESID 115 (K): C 177.260 177.260 179.162 -1.902 RESID 115 (K): CA 60.591 60.591 59.880 0.711 RESID 115 (K): CB 32.747 32.747 32.350 0.397 RESID 115 (K): H 7.787 7.787 8.308 -0.521 RESID 116 (Q): N 116.815 116.815 119.514 -2.699 RESID 116 (Q): HA 3.652 3.652 4.131 -0.479 RESID 116 (Q): C 177.326 177.326 178.528 -1.202 RESID 116 (Q): CA 57.750 57.750 58.873 -1.123 RESID 116 (Q): CB 28.325 28.325 28.208 0.117 RESID 116 (Q): H 7.999 7.999 8.407 -0.408 RESID 117 (K): N 119.290 119.290 119.237 0.053 RESID 117 (K): HA 3.966 3.966 4.251 -0.285 RESID 117 (K): C 178.407 178.407 179.286 -0.879 RESID 117 (K): CA 59.059 59.059 58.553 0.506 RESID 117 (K): CB 32.020 32.020 32.085 -0.065 RESID 117 (K): H 7.745 7.745 8.099 -0.354 RESID 118 (L): N 117.143 117.143 120.010 -2.867 RESID 118 (L): HA 3.639 3.639 4.052 -0.413 RESID 118 (L): C 178.387 178.387 178.775 -0.388 RESID 118 (L): CA 58.993 58.993 57.960 1.033 RESID 118 (L): CB 40.814 40.814 41.508 -0.694 RESID 118 (L): H 6.946 6.946 7.352 -0.406 RESID 119 (V): N 117.817 117.817 120.336 -2.519 RESID 119 (V): HA 3.933 3.933 3.641 0.292 RESID 119 (V): C 181.923 181.923 177.774 4.149 RESID 119 (V): CA 65.189 65.189 66.927 -1.738 RESID 119 (V): CB 31.533 31.533 31.691 -0.158 RESID 119 (V): H 7.226 7.226 8.513 -1.287 RESID 120 (D): N 124.253 124.253 120.101 4.152 RESID 120 (D): HA 4.138 4.138 4.393 -0.255 RESID 120 (D): C 178.176 178.176 178.596 -0.420 RESID 120 (D): CA 57.525 57.525 57.825 -0.300 RESID 120 (D): CB 40.155 40.155 41.084 -0.929 RESID 120 (D): H 9.072 9.072 8.508 0.564 RESID 121 (E): N 116.083 116.083 117.615 -1.532 RESID 121 (E): HA 4.138 4.138 4.510 -0.372 RESID 121 (E): C 174.770 174.770 175.578 -0.808 RESID 121 (E): CA 55.919 55.919 55.914 0.005 RESID 121 (E): CB 29.110 29.110 29.913 -0.802 RESID 121 (E): H 7.890 7.890 8.062 -0.172 RESID 122 (K): N 116.507 116.507 115.083 1.424 RESID 122 (K): HA 3.857 3.857 4.036 -0.179 RESID 122 (K): C 175.338 175.338 175.897 -0.559 RESID 122 (K): CA 56.862 56.862 56.944 -0.082 RESID 122 (K): CB 28.704 28.704 29.942 -1.238 RESID 122 (K): H 7.773 7.773 7.436 0.337 RESID 123 (K): N 117.470 117.470 120.005 -2.535 RESID 123 (K): HA 4.343 4.343 4.449 -0.106 RESID 123 (K): C 175.043 175.043 176.312 -1.269 RESID 123 (K): CA 53.438 53.438 55.125 -1.687 RESID 123 (K): CB 33.321 33.321 33.675 -0.354 RESID 123 (K): H 8.313 8.313 8.375 -0.062 RESID 124 (R): N 117.335 117.335 120.371 -3.036 RESID 124 (R): HA 3.910 3.910 4.643 -0.733 RESID 124 (R): C 174.585 174.585 175.739 -1.154 RESID 124 (R): CA 55.658 55.658 55.075 0.583 RESID 124 (R): CB 31.791 31.791 31.982 -0.191 RESID 124 (R): H 7.808 7.808 8.056 -0.248 RESID 125 (F): N 118.241 118.241 118.739 -0.498 RESID 125 (F): HA 4.522 4.522 4.756 -0.234 RESID 125 (F): C 175.775 175.775 175.123 0.652 RESID 125 (F): CA 57.206 57.206 57.297 -0.091 RESID 125 (F): CB 41.560 41.560 41.177 0.383 RESID 125 (F): H 8.751 8.751 8.827 -0.076 RESID 126 (H): N 118.530 118.530 121.652 -3.122 RESID 126 (H): HA 5.353 5.353 5.502 -0.149 RESID 126 (H): C 175.729 175.729 174.084 1.645 RESID 126 (H): CA 54.907 54.907 54.058 0.849 RESID 126 (H): CB 33.130 33.130 32.940 0.190 RESID 126 (H): H 8.361 8.361 9.571 -1.210 RESID 127 (E): N 131.788 131.788 128.917 2.871 RESID 127 (E): HA 3.882 3.882 4.123 -0.241 RESID 127 (E): C 174.793 174.793 175.220 -0.427 RESID 127 (E): CA 55.035 55.035 55.175 -0.140 RESID 127 (E): CB 29.170 29.170 30.754 -1.584 RESID 127 (E): H 8.758 8.758 8.984 -0.226 RESID 128 (I): N 128.184 128.184 121.354 6.830 RESID 128 (I): HA 3.985 3.985 4.615 -0.630 RESID 128 (I): C 175.891 175.891 175.010 0.881 RESID 128 (I): CA 60.463 60.463 59.601 0.862 RESID 128 (I): CB 40.488 40.488 39.354 1.134 RESID 128 (I): H 8.703 8.703 8.780 -0.077 RESID 129 (A): N 132.539 132.539 129.078 3.461 RESID 129 (A): HA 3.678 3.678 4.020 -0.342 RESID 129 (A): C 177.344 177.344 177.273 0.071 RESID 129 (A): CA 52.736 52.736 52.484 0.252 RESID 129 (A): CB 16.845 16.845 17.195 -0.350 RESID 129 (A): H 9.154 9.154 9.020 0.134 RESID 130 (G): N 102.343 102.343 103.026 -0.683 RESID 130 (G): C 173.476 173.476 173.975 -0.499 RESID 130 (G): CA 45.326 45.326 44.654 0.672 RESID 130 (G): H 8.300 8.300 8.071 0.229 RESID 131 (R): N 119.821 119.821 121.002 -1.181 RESID 131 (R): HA 4.407 4.407 4.496 -0.089 RESID 131 (R): C 174.194 174.194 175.141 -0.947 RESID 131 (R): CA 53.757 53.757 54.200 -0.443 RESID 131 (R): CB 32.641 32.641 31.601 1.040 RESID 131 (R): H 7.432 7.432 7.533 -0.101 RESID 132 (W): N 121.613 121.613 125.142 -3.529 RESID 132 (W): HA 4.660 4.660 5.290 -0.630 RESID 132 (W): C 177.066 177.066 176.941 0.125 RESID 132 (W): CA 58.036 58.036 56.581 1.455 RESID 132 (W): CB 30.384 30.384 31.074 -0.690 RESID 132 (W): H 8.792 8.792 8.951 -0.159 RESID 133 (T): N 113.385 113.385 112.326 1.059 RESID 133 (T): HA 5.672 5.672 5.721 -0.049 RESID 133 (T): C 174.072 174.072 173.883 0.189 RESID 133 (T): CA 60.366 60.366 60.264 0.102 RESID 133 (T): CB 74.228 74.228 72.388 1.841 RESID 133 (T): H 8.717 8.717 9.206 -0.489 RESID 134 (G): N 106.120 106.120 109.237 -3.117 RESID 134 (G): C 171.492 171.492 171.159 0.333 RESID 134 (G): CA 44.672 44.672 45.135 -0.463 RESID 134 (G): H 7.801 7.801 8.824 -1.023 RESID 135 (Q): N 121.960 121.960 118.798 3.162 RESID 135 (Q): HA 5.323 5.323 4.737 0.586 RESID 135 (Q): C 174.127 174.127 174.684 -0.557 RESID 135 (Q): CA 55.226 55.226 53.862 1.364 RESID 135 (Q): CB 31.852 31.852 31.515 0.337 RESID 135 (Q): H 6.666 6.666 8.224 -1.558 RESID 136 (C): N 127.144 127.144 122.381 4.763 RESID 136 (C): HA 4.392 4.392 4.710 -0.318 RESID 136 (C): C 174.515 174.515 176.393 -1.878 RESID 136 (C): CA 58.044 58.044 57.072 0.972 RESID 136 (C): CB 30.910 30.910 29.506 1.404 RESID 136 (C): H 9.059 9.059 8.248 0.811 RESID 137 (A): N 120.727 120.727 127.516 -6.789 RESID 137 (A): HA 4.046 4.046 4.358 -0.312 RESID 137 (A): C 180.471 180.471 179.376 1.095 RESID 137 (A): CA 55.263 55.263 55.456 -0.193 RESID 137 (A): CB 18.824 18.824 18.999 -0.175 RESID 137 (A): H 9.421 9.421 8.826 0.595 RESID 138 (N): N 118.029 118.029 117.046 0.983 RESID 138 (N): HA 4.350 4.350 4.509 -0.159 RESID 138 (N): C 177.697 177.697 177.685 0.012 RESID 138 (N): CA 55.929 55.929 57.072 -1.143 RESID 138 (N): CB 39.005 39.005 38.750 0.255 RESID 138 (N): H 8.402 8.402 9.611 -1.209 RESID 139 (C): N 124.099 124.099 116.712 7.387 RESID 139 (C): HA 3.806 3.806 4.671 -0.865 RESID 139 (C): C 176.922 176.922 176.623 0.299 RESID 139 (C): CA 63.337 63.337 59.942 3.395 RESID 139 (C): CB 29.362 29.362 26.366 2.996 RESID 139 (C): H 8.566 8.566 7.750 0.816 RESID 140 (W): N 121.992 121.992 123.586 -1.594 RESID 140 (W): HA 4.074 4.074 4.343 -0.269 RESID 140 (W): C 177.459 177.459 178.591 -1.132 RESID 140 (W): CA 58.734 58.734 59.817 -1.083 RESID 140 (W): CB 29.268 29.268 29.073 0.195 RESID 140 (W): H 8.089 8.089 7.818 0.271 RESID 141 (Q): N 119.840 119.840 116.902 2.938 RESID 141 (Q): HA 3.806 3.806 3.893 -0.087 RESID 141 (Q): C 176.723 176.723 178.542 -1.819 RESID 141 (Q): CA 57.206 57.206 58.050 -0.844 RESID 141 (Q): CB 28.640 28.640 27.588 1.052 RESID 141 (Q): H 7.890 7.890 8.731 -0.841 RESID 142 (R): N 120.052 120.052 117.436 2.616 RESID 142 (R): HA 3.972 3.972 4.322 -0.350 RESID 142 (R): C 177.244 177.244 176.905 0.339 RESID 142 (R): CA 57.270 57.270 56.844 0.426 RESID 142 (R): CB 30.257 30.257 29.787 0.470 RESID 142 (R): H 7.801 7.801 7.437 0.364 RESID 143 (T): N 113.500 113.500 114.301 -0.801 RESID 143 (T): HA 4.037 4.037 4.490 -0.453 RESID 143 (T): C 174.825 174.825 173.697 1.128 RESID 143 (T): CA 62.851 62.851 61.980 0.871 RESID 143 (T): CB 69.717 69.717 69.435 0.282 RESID 143 (T): H 7.821 7.821 7.778 0.043 RESID 144 (R): N 122.846 122.846 122.261 0.585 RESID 144 (R): HA 4.005 4.005 4.459 -0.454 RESID 144 (R): C 176.534 176.534 175.658 0.876 RESID 144 (R): CA 56.504 56.504 54.438 2.066 RESID 144 (R): CB 30.320 30.320 30.898 -0.578 RESID 144 (R): H 7.931 7.931 7.390 0.541 RESID 145 (Q): N 121.054 121.054 122.100 -1.046 RESID 145 (Q): HA 4.010 4.010 4.313 -0.303 RESID 145 (Q): C 176.146 176.146 175.933 0.213 RESID 145 (Q): CA 56.057 56.057 56.036 0.021 RESID 145 (Q): CB 29.170 29.170 28.901 0.268 RESID 145 (Q): H 8.177 8.177 8.375 -0.198 RESID 146 (R): N 121.748 121.748 123.177 -1.429 RESID 146 (R): HA 3.976 3.976 4.548 -0.572 RESID 146 (R): C 176.046 176.046 175.001 1.045 RESID 146 (R): CA 56.312 56.312 55.168 1.144 RESID 146 (R): CB 30.511 30.511 32.609 -2.098 RESID 146 (R): H 8.197 8.197 8.566 -0.369 RESID 147 (N): N 119.204 119.204 119.112 0.092 RESID 147 (N): HA 4.451 4.451 4.742 -0.291 RESID 147 (N): C 175.207 175.207 174.827 0.380 RESID 147 (N): CA 53.247 53.247 52.930 0.317 RESID 147 (N): CB 38.558 38.558 39.594 -1.036 RESID 147 (N): H 8.313 8.313 8.475 -0.162 RESID 148 (E): N 120.919 120.919 120.084 0.835 RESID 148 (E): HA 4.087 4.087 4.283 -0.196 RESID 148 (E): C 176.534 176.534 176.296 0.238 RESID 148 (E): CA 56.759 56.759 56.604 0.155 RESID 148 (E): CB 30.128 30.128 30.225 -0.097 RESID 148 (E): H 8.252 8.252 8.609 -0.357 RESID 149 (T): N 114.946 114.946 118.837 -3.891 RESID 149 (T): HA 4.052 4.052 4.304 -0.252 RESID 149 (T): C 174.203 174.203 174.095 0.108 RESID 149 (T): CA 62.066 62.066 63.660 -1.594 RESID 149 (T): CB 69.651 69.651 67.366 2.285 RESID 149 (T): H 8.033 8.033 8.692 -0.659 RESID 150 (Q): N 123.810 123.810 122.916 0.894 RESID 150 (Q): HA 4.151 4.151 4.452 -0.301 RESID 150 (Q): C 174.893 174.893 175.183 -0.290 RESID 150 (Q): CA 55.801 55.801 55.768 0.033 RESID 150 (Q): CB 29.362 29.362 29.818 -0.456 RESID 150 (Q): H 8.231 8.231 8.569 -0.338 N HA C CA CB H RESID 79 (M): 0.427 -0.332 0.864 1.257 -4.739 -0.124 RESID 80 (S): 1.038 -0.826 -0.100 -0.057 0.200 -0.035 RESID 81 (R): -6.495 -0.102 0.415 1.741 -0.174 -0.360 RESID 82 (S): -2.982 -0.042 0.290 0.227 1.193 -0.254 RESID 83 (V): -3.690 -0.126 0.560 -1.218 1.243 -0.306 RESID 84 (Y): 1.421 -0.250 0.181 0.346 -0.552 0.532 RESID 85 (G): 1.290 ----- -1.362 0.401 ----- 1.315 RESID 86 (T): -5.801 -0.463 1.204 -0.992 -0.389 -0.219 RESID 87 (T): 0.948 -0.335 -0.535 -1.638 -0.062 -0.783 RESID 88 (L): 0.969 -0.509 0.496 -0.439 -0.701 -0.228 RESID 89 (E): 1.170 -0.334 -0.010 0.030 -0.116 -0.358 RESID 90 (A): -0.262 -0.393 1.652 0.411 -0.829 -0.292 RESID 91 (I): -1.193 -0.328 0.651 0.471 0.997 -0.129 RESID 92 (T): -4.529 -0.475 0.980 -0.641 1.551 -0.405 RESID 93 (K): -1.958 -0.465 -0.150 -0.144 -1.938 -0.058 RESID 94 (K): 0.047 -0.284 -1.026 -0.426 -0.604 0.032 RESID 95 (S): -5.425 -0.602 0.589 -1.293 0.022 -0.949 RESID 96 (L): 2.223 -0.406 0.351 -0.792 0.303 0.508 RESID 97 (Y): -2.543 -0.476 -1.416 -1.032 -1.192 -0.719 RESID 98 (D): -2.265 -0.060 -0.101 -0.362 0.263 -0.325 RESID 99 (L): 0.057 -0.491 0.530 -0.475 1.879 -1.117 RESID 100 (S): ----- -0.371 -0.188 -0.399 -1.917 ----- RESID 101 (I): 2.586 0.140 -0.836 -1.133 1.642 0.163 RESID 102 (R): 1.133 -0.065 0.295 -1.143 1.102 -0.479 RESID 103 (C): 0.853 -0.369 1.956 0.211 3.199 -0.357 RESID 104 (H): -0.646 -0.449 -1.377 0.474 -0.545 -0.595 RESID 105 (R): 4.964 -0.260 0.518 0.063 -1.586 0.433 RESID 106 (C): 0.689 -0.289 1.884 0.392 1.838 0.221 RESID 107 (Q): 0.222 -0.048 -0.828 0.751 -0.457 -1.327 RESID 108 (R): 3.921 -0.490 2.319 3.008 -1.216 0.392 RESID 109 (P): ----- -0.584 0.538 0.311 -1.168 ----- RESID 110 (L): 2.466 -0.154 1.692 0.532 0.928 0.269 RESID 111 (G): 0.993 ----- -1.040 0.759 ----- 0.973 RESID 112 (P): ----- -0.328 0.249 0.240 -0.458 ----- RESID 113 (E): -1.189 -0.227 0.653 -0.371 -0.529 -0.031 RESID 114 (E): 1.696 -0.337 0.550 -0.278 2.067 -1.313 RESID 115 (K): -0.202 -0.357 -1.902 0.711 0.397 -0.521 RESID 116 (Q): -2.699 -0.479 -1.202 -1.123 0.117 -0.408 RESID 117 (K): 0.053 -0.285 -0.879 0.506 -0.065 -0.354 RESID 118 (L): -2.867 -0.413 -0.388 1.033 -0.694 -0.406 RESID 119 (V): -2.519 0.292 4.149 -1.738 -0.158 -1.287 RESID 120 (D): 4.152 -0.255 -0.420 -0.300 -0.929 0.564 RESID 121 (E): -1.532 -0.372 -0.808 0.005 -0.802 -0.172 RESID 122 (K): 1.424 -0.179 -0.559 -0.082 -1.238 0.337 RESID 123 (K): -2.535 -0.106 -1.269 -1.687 -0.354 -0.062 RESID 124 (R): -3.036 -0.733 -1.154 0.583 -0.191 -0.248 RESID 125 (F): -0.498 -0.234 0.652 -0.091 0.383 -0.076 RESID 126 (H): -3.122 -0.149 1.645 0.849 0.190 -1.210 RESID 127 (E): 2.871 -0.241 -0.427 -0.140 -1.584 -0.226 RESID 128 (I): 6.830 -0.630 0.881 0.862 1.134 -0.077 RESID 129 (A): 3.461 -0.342 0.071 0.252 -0.350 0.134 RESID 130 (G): -0.683 ----- -0.499 0.672 ----- 0.229 RESID 131 (R): -1.181 -0.089 -0.947 -0.443 1.040 -0.101 RESID 132 (W): -3.529 -0.630 0.125 1.455 -0.690 -0.159 RESID 133 (T): 1.059 -0.049 0.189 0.102 1.841 -0.489 RESID 134 (G): -3.117 ----- 0.333 -0.463 ----- -1.023 RESID 135 (Q): 3.162 0.586 -0.557 1.364 0.337 -1.558 RESID 136 (C): 4.763 -0.318 -1.878 0.972 1.404 0.811 RESID 137 (A): -6.789 -0.312 1.095 -0.193 -0.175 0.595 RESID 138 (N): 0.983 -0.159 0.012 -1.143 0.255 -1.209 RESID 139 (C): 7.387 -0.865 0.299 3.395 2.996 0.816 RESID 140 (W): -1.594 -0.269 -1.132 -1.083 0.195 0.271 RESID 141 (Q): 2.938 -0.087 -1.819 -0.844 1.052 -0.841 RESID 142 (R): 2.616 -0.350 0.339 0.426 0.470 0.364 RESID 143 (T): -0.801 -0.453 1.128 0.871 0.282 0.043 RESID 144 (R): 0.585 -0.454 0.876 2.066 -0.578 0.541 RESID 145 (Q): -1.046 -0.303 0.213 0.021 0.268 -0.198 RESID 146 (R): -1.429 -0.572 1.045 1.144 -2.098 -0.369 RESID 147 (N): 0.092 -0.291 0.380 0.317 -1.036 -0.162 RESID 148 (E): 0.835 -0.196 0.238 0.155 -0.097 -0.357 RESID 149 (T): -3.891 -0.252 0.108 -1.594 2.285 -0.659 RESID 150 (Q): 0.894 -0.301 -0.290 0.033 -0.456 -0.338 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 69 Average Difference: 0.128 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 77 Average Difference: 0.292 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 73 Average Difference: -0.123 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 73 Average Difference: -0.090 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 69 Average Difference: -0.022 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 69 Average Difference: 0.199 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.528 -0.181 RESID 78 (H): C 175.140 175.140 175.019 0.121 RESID 78 (H): CA 56.358 56.358 56.734 -0.376 RESID 78 (H): CB 30.889 30.889 29.673 1.216 RESID 79 (M): N 122.047 122.047 118.351 3.696 RESID 79 (M): HA 4.344 4.344 4.580 -0.236 RESID 79 (M): C 175.632 175.632 175.310 0.322 RESID 79 (M): CA 55.001 55.001 54.438 0.563 RESID 79 (M): CB 32.569 32.569 34.830 -2.260 RESID 79 (M): H 8.080 8.080 7.722 0.358 RESID 80 (S): N 118.202 118.202 118.117 0.085 RESID 80 (S): HA 4.176 4.176 4.871 -0.695 RESID 80 (S): C 174.383 174.383 174.217 0.166 RESID 80 (S): CA 58.292 58.292 59.422 -1.130 RESID 80 (S): CB 63.528 63.528 62.985 0.543 RESID 80 (S): H 8.382 8.382 8.547 -0.165 RESID 81 (R): N 121.228 121.228 126.894 -5.666 RESID 81 (R): HA 4.327 4.327 4.543 -0.216 RESID 81 (R): C 175.037 175.037 174.781 0.256 RESID 81 (R): CA 56.631 56.631 54.604 2.027 RESID 81 (R): CB 33.641 33.641 33.641 -0.000 RESID 81 (R): H 7.978 7.978 8.692 -0.714 RESID 82 (S): N 118.087 118.087 120.733 -2.646 RESID 82 (S): HA 5.417 5.417 5.313 0.104 RESID 82 (S): C 174.388 174.388 173.735 0.653 RESID 82 (S): CA 57.461 57.461 57.349 0.112 RESID 82 (S): CB 64.295 64.295 63.334 0.961 RESID 82 (S): H 8.272 8.272 8.498 -0.226 RESID 83 (V): N 115.639 115.639 123.567 -7.928 RESID 83 (V): HA 4.662 4.662 4.281 0.381 RESID 83 (V): C 174.683 174.683 174.417 0.266 RESID 83 (V): CA 58.077 58.077 59.908 -1.831 RESID 83 (V): CB 36.499 36.499 36.433 0.066 RESID 83 (V): H 8.765 8.765 8.963 -0.198 RESID 84 (Y): N 119.744 119.744 119.351 0.393 RESID 84 (Y): HA 4.752 4.752 4.732 0.020 RESID 84 (Y): C 178.164 178.164 178.276 -0.112 RESID 84 (Y): CA 58.228 58.228 58.991 -0.763 RESID 84 (Y): CB 38.941 38.941 39.048 -0.107 RESID 84 (Y): H 8.382 8.382 8.303 0.079 RESID 85 (G): N 110.032 110.032 111.087 -1.055 RESID 85 (G): C 174.644 174.644 175.470 -0.826 RESID 85 (G): CA 48.393 48.393 47.678 0.715 RESID 85 (G): H 10.672 10.672 8.934 1.738 RESID 86 (T): N 111.381 111.381 115.708 -4.327 RESID 86 (T): HA 3.910 3.910 4.246 -0.336 RESID 86 (T): C 177.451 177.451 176.194 1.257 RESID 86 (T): CA 64.747 64.747 65.462 -0.715 RESID 86 (T): CB 68.016 68.016 67.963 0.053 RESID 86 (T): H 8.074 8.074 8.309 -0.235 RESID 87 (T): N 120.650 120.650 118.959 1.691 RESID 87 (T): HA 3.831 3.831 4.296 -0.465 RESID 87 (T): C 175.137 175.137 176.025 -0.888 RESID 87 (T): CA 65.061 65.061 65.626 -0.565 RESID 87 (T): CB 68.510 68.510 68.823 -0.313 RESID 87 (T): H 6.919 6.919 8.139 -1.220 RESID 88 (L): N 123.348 123.348 123.380 -0.032 RESID 88 (L): HA 3.223 3.223 3.819 -0.596 RESID 88 (L): C 179.473 179.473 178.823 0.650 RESID 88 (L): CA 57.525 57.525 58.466 -0.941 RESID 88 (L): CB 40.410 40.410 40.893 -0.483 RESID 88 (L): H 7.780 7.780 8.015 -0.235 RESID 89 (E): N 119.359 119.359 117.829 1.530 RESID 89 (E): HA 3.908 3.908 4.166 -0.258 RESID 89 (E): C 178.952 178.952 178.380 0.572 RESID 89 (E): CA 59.122 59.122 58.832 0.290 RESID 89 (E): CB 29.170 29.170 29.221 -0.051 RESID 89 (E): H 7.736 7.736 8.095 -0.359 RESID 90 (A): N 122.172 122.172 122.209 -0.037 RESID 90 (A): HA 3.882 3.882 4.255 -0.373 RESID 90 (A): C 180.416 180.416 179.826 0.590 RESID 90 (A): CA 54.652 54.652 54.375 0.277 RESID 90 (A): CB 17.930 17.930 18.668 -0.738 RESID 90 (A): H 7.069 7.069 7.346 -0.277 RESID 91 (I): N 116.892 116.892 117.809 -0.917 RESID 91 (I): HA 3.537 3.537 3.808 -0.271 RESID 91 (I): C 178.374 178.374 177.803 0.571 RESID 91 (I): CA 64.806 64.806 64.259 0.547 RESID 91 (I): CB 39.261 39.261 38.505 0.756 RESID 91 (I): H 8.190 8.190 8.513 -0.323 RESID 92 (T): N 107.469 107.469 111.786 -4.317 RESID 92 (T): HA 3.857 3.857 4.391 -0.534 RESID 92 (T): C 175.415 175.415 174.631 0.784 RESID 92 (T): CA 62.826 62.826 63.040 -0.214 RESID 92 (T): CB 71.064 71.064 69.675 1.389 RESID 92 (T): H 7.500 7.500 8.198 -0.698 RESID 93 (K): N 116.931 116.931 114.467 2.464 RESID 93 (K): HA 3.588 3.588 4.132 -0.544 RESID 93 (K): C 174.891 174.891 175.364 -0.473 RESID 93 (K): CA 57.293 57.293 58.239 -0.946 RESID 93 (K): CB 28.848 28.848 30.634 -1.786 RESID 93 (K): H 7.602 7.602 8.035 -0.433 RESID 94 (K): N 118.742 118.742 118.624 0.118 RESID 94 (K): HA 4.266 4.266 4.488 -0.222 RESID 94 (K): C 174.268 174.268 176.082 -1.814 RESID 94 (K): CA 54.077 54.077 54.605 -0.528 RESID 94 (K): CB 36.578 36.578 35.499 1.079 RESID 94 (K): H 7.541 7.541 7.460 0.081 RESID 95 (S): N 112.229 112.229 116.659 -4.430 RESID 95 (S): HA 4.049 4.049 4.533 -0.484 RESID 95 (S): C 176.801 176.801 176.066 0.735 RESID 95 (S): CA 56.769 56.769 58.872 -2.103 RESID 95 (S): CB 63.965 63.965 63.745 0.220 RESID 95 (S): H 8.095 8.095 8.812 -0.717 RESID 96 (L): N 125.872 125.872 122.541 3.331 RESID 96 (L): HA 3.423 3.423 3.637 -0.214 RESID 96 (L): C 178.974 178.974 178.114 0.860 RESID 96 (L): CA 57.461 57.461 57.344 0.117 RESID 96 (L): CB 41.943 41.943 40.992 0.951 RESID 96 (L): H 9.681 9.681 8.943 0.738 RESID 97 (Y): N 115.081 115.081 114.031 1.050 RESID 97 (Y): HA 3.614 3.614 4.278 -0.664 RESID 97 (Y): C 175.808 175.808 176.590 -0.782 RESID 97 (Y): CA 60.300 60.300 60.311 -0.011 RESID 97 (Y): CB 37.153 37.153 38.218 -1.065 RESID 97 (Y): H 7.650 7.650 7.898 -0.248 RESID 98 (D): N 117.258 117.258 118.392 -1.134 RESID 98 (D): HA 4.368 4.368 4.576 -0.208 RESID 98 (D): C 176.124 176.124 176.331 -0.207 RESID 98 (D): CA 54.873 54.873 54.697 0.176 RESID 98 (D): CB 41.861 41.861 43.024 -1.163 RESID 98 (D): H 7.391 7.391 7.573 -0.182 RESID 99 (L): N 122.018 122.018 122.438 -0.420 RESID 99 (L): HA 3.945 3.945 4.331 -0.386 RESID 99 (L): C 175.802 175.802 175.959 -0.157 RESID 99 (L): CA 54.285 54.285 55.536 -1.251 RESID 99 (L): CB 43.953 43.953 41.850 2.103 RESID 99 (L): H 6.973 6.973 8.022 -1.049 RESID 100 (S): HA 4.221 4.221 4.403 -0.182 RESID 100 (S): C 173.633 173.633 173.922 -0.289 RESID 100 (S): CA 57.334 57.334 58.580 -1.246 RESID 100 (S): CB 61.954 61.954 62.176 -0.222 RESID 101 (I): N 128.955 128.955 127.000 1.955 RESID 101 (I): HA 4.304 4.304 4.423 -0.119 RESID 101 (I): C 174.538 174.538 175.074 -0.536 RESID 101 (I): CA 59.633 59.633 60.645 -1.012 RESID 101 (I): CB 40.729 40.729 39.488 1.241 RESID 101 (I): H 8.450 8.450 7.975 0.475 RESID 102 (R): N 124.504 124.504 125.478 -0.974 RESID 102 (R): HA 4.765 4.765 4.998 -0.233 RESID 102 (R): C 175.580 175.580 175.017 0.563 RESID 102 (R): CA 54.013 54.013 54.209 -0.196 RESID 102 (R): CB 32.938 32.938 32.918 0.020 RESID 102 (R): H 7.650 7.650 8.063 -0.413 RESID 103 (C): N 123.039 123.039 121.578 1.461 RESID 103 (C): HA 4.330 4.330 5.059 -0.729 RESID 103 (C): C 178.309 178.309 176.938 1.371 RESID 103 (C): CA 58.611 58.611 57.972 0.639 RESID 103 (C): CB 30.803 30.803 28.130 2.673 RESID 103 (C): H 8.505 8.505 8.817 -0.312 RESID 104 (H): N 128.205 128.205 128.117 0.088 RESID 104 (H): HA 3.988 3.988 4.305 -0.317 RESID 104 (H): C 174.578 174.578 176.348 -1.770 RESID 104 (H): CA 58.611 58.611 59.095 -0.484 RESID 104 (H): CB 29.409 29.409 29.724 -0.315 RESID 104 (H): H 8.687 8.687 9.196 -0.509 RESID 105 (R): N 122.904 122.904 117.945 4.959 RESID 105 (R): HA 4.074 4.074 4.432 -0.358 RESID 105 (R): C 177.144 177.144 176.520 0.624 RESID 105 (R): CA 57.927 57.927 57.488 0.439 RESID 105 (R): CB 30.044 30.044 31.649 -1.605 RESID 105 (R): H 8.313 8.313 7.861 0.452 RESID 106 (C): N 117.302 117.302 116.622 0.680 RESID 106 (C): HA 4.611 4.611 4.882 -0.271 RESID 106 (C): C 176.169 176.169 174.338 1.831 RESID 106 (C): CA 59.123 59.123 58.795 0.328 RESID 106 (C): CB 31.987 31.987 29.940 2.047 RESID 106 (C): H 7.774 7.774 7.549 0.225 RESID 107 (Q): N 114.676 114.676 114.263 0.413 RESID 107 (Q): HA 3.972 3.972 3.946 0.026 RESID 107 (Q): C 174.214 174.214 174.533 -0.319 RESID 107 (Q): CA 58.012 58.012 56.942 1.070 RESID 107 (Q): CB 25.775 25.775 26.160 -0.385 RESID 107 (Q): H 7.445 7.445 8.825 -1.380 RESID 108 (R): N 123.216 123.216 118.009 5.207 RESID 108 (R): HA 4.418 4.418 4.967 -0.549 RESID 108 (R): C 176.328 176.328 173.606 2.722 RESID 108 (R): CA 55.812 55.812 52.480 3.332 RESID 108 (R): CB 29.930 29.930 31.092 -1.162 RESID 108 (R): H 8.198 8.198 7.834 0.364 RESID 109 (P): HA 4.328 4.328 4.845 -0.517 RESID 109 (P): C 177.207 177.207 176.632 0.575 RESID 109 (P): CA 62.890 62.890 62.660 0.230 RESID 109 (P): CB 31.342 31.342 32.493 -1.151 RESID 110 (L): N 125.120 125.120 121.459 3.661 RESID 110 (L): HA 4.202 4.202 4.324 -0.122 RESID 110 (L): C 178.519 178.519 176.740 1.779 RESID 110 (L): CA 55.226 55.226 54.631 0.595 RESID 110 (L): CB 42.773 42.773 41.816 0.957 RESID 110 (L): H 8.970 8.970 8.535 0.435 RESID 111 (G): N 110.726 110.726 109.782 0.944 RESID 111 (G): C 172.771 172.771 174.002 -1.231 RESID 111 (G): CA 44.093 44.093 43.941 0.152 RESID 111 (G): H 9.243 9.243 8.319 0.924 RESID 112 (P): HA 3.910 3.910 4.323 -0.413 RESID 112 (P): C 179.071 179.071 178.462 0.609 RESID 112 (P): CA 65.955 65.955 65.771 0.184 RESID 112 (P): CB 31.405 31.405 31.887 -0.482 RESID 113 (E): N 117.470 117.470 119.085 -1.615 RESID 113 (E): HA 3.933 3.933 4.214 -0.281 RESID 113 (E): C 179.695 179.695 178.699 0.996 RESID 113 (E): CA 59.633 59.633 59.801 -0.168 RESID 113 (E): CB 27.957 27.957 28.940 -0.983 RESID 113 (E): H 8.895 8.895 8.828 0.067 RESID 114 (E): N 120.592 120.592 117.219 3.373 RESID 114 (E): HA 3.831 3.831 4.222 -0.391 RESID 114 (E): C 179.784 179.784 178.007 1.777 RESID 114 (E): CA 59.058 59.058 58.928 0.130 RESID 114 (E): CB 31.022 31.022 29.243 1.779 RESID 114 (E): H 7.404 7.404 8.813 -1.409 RESID 115 (K): N 119.050 119.050 117.510 1.540 RESID 115 (K): HA 3.754 3.754 4.216 -0.462 RESID 115 (K): C 177.260 177.260 178.616 -1.356 RESID 115 (K): CA 60.591 60.591 58.907 1.684 RESID 115 (K): CB 32.747 32.747 32.820 -0.073 RESID 115 (K): H 7.787 7.787 7.743 0.044 RESID 116 (Q): N 116.815 116.815 119.127 -2.312 RESID 116 (Q): HA 3.652 3.652 4.167 -0.515 RESID 116 (Q): C 177.326 177.326 178.624 -1.298 RESID 116 (Q): CA 57.750 57.750 58.687 -0.937 RESID 116 (Q): CB 28.325 28.325 28.232 0.093 RESID 116 (Q): H 7.999 7.999 8.606 -0.607 RESID 117 (K): N 119.290 119.290 119.807 -0.517 RESID 117 (K): HA 3.966 3.966 4.329 -0.363 RESID 117 (K): C 178.407 178.407 179.220 -0.813 RESID 117 (K): CA 59.059 59.059 58.057 1.002 RESID 117 (K): CB 32.020 32.020 32.418 -0.398 RESID 117 (K): H 7.745 7.745 8.444 -0.699 RESID 118 (L): N 117.143 117.143 119.750 -2.607 RESID 118 (L): HA 3.639 3.639 3.899 -0.260 RESID 118 (L): C 178.387 178.387 178.471 -0.084 RESID 118 (L): CA 58.993 58.993 57.637 1.356 RESID 118 (L): CB 40.814 40.814 41.511 -0.697 RESID 118 (L): H 6.946 6.946 7.699 -0.753 RESID 119 (V): N 117.817 117.817 120.031 -2.214 RESID 119 (V): HA 3.933 3.933 3.627 0.306 RESID 119 (V): C 181.923 181.923 177.801 4.122 RESID 119 (V): CA 65.189 65.189 67.009 -1.820 RESID 119 (V): CB 31.533 31.533 31.667 -0.134 RESID 119 (V): H 7.226 7.226 8.287 -1.061 RESID 120 (D): N 124.253 124.253 120.473 3.780 RESID 120 (D): HA 4.138 4.138 4.441 -0.303 RESID 120 (D): C 178.176 178.176 178.386 -0.210 RESID 120 (D): CA 57.525 57.525 57.746 -0.221 RESID 120 (D): CB 40.155 40.155 41.162 -1.007 RESID 120 (D): H 9.072 9.072 8.428 0.644 RESID 121 (E): N 116.083 116.083 117.937 -1.854 RESID 121 (E): HA 4.138 4.138 4.411 -0.273 RESID 121 (E): C 174.770 174.770 175.403 -0.633 RESID 121 (E): CA 55.919 55.919 56.007 -0.088 RESID 121 (E): CB 29.110 29.110 29.869 -0.759 RESID 121 (E): H 7.890 7.890 7.991 -0.101 RESID 122 (K): N 116.507 116.507 115.128 1.379 RESID 122 (K): HA 3.857 3.857 3.981 -0.124 RESID 122 (K): C 175.338 175.338 175.886 -0.548 RESID 122 (K): CA 56.862 56.862 56.911 -0.049 RESID 122 (K): CB 28.704 28.704 29.448 -0.744 RESID 122 (K): H 7.773 7.773 7.496 0.277 RESID 123 (K): N 117.470 117.470 119.414 -1.944 RESID 123 (K): HA 4.343 4.343 4.380 -0.037 RESID 123 (K): C 175.043 175.043 175.309 -0.266 RESID 123 (K): CA 53.438 53.438 55.049 -1.611 RESID 123 (K): CB 33.321 33.321 34.410 -1.089 RESID 123 (K): H 8.313 8.313 8.341 -0.028 RESID 124 (R): N 117.335 117.335 117.893 -0.558 RESID 124 (R): HA 3.910 3.910 4.747 -0.837 RESID 124 (R): C 174.585 174.585 175.449 -0.864 RESID 124 (R): CA 55.658 55.658 54.882 0.776 RESID 124 (R): CB 31.791 31.791 32.458 -0.667 RESID 124 (R): H 7.808 7.808 7.896 -0.088 RESID 125 (F): N 118.241 118.241 118.921 -0.680 RESID 125 (F): HA 4.522 4.522 4.781 -0.259 RESID 125 (F): C 175.775 175.775 174.679 1.096 RESID 125 (F): CA 57.206 57.206 57.143 0.063 RESID 125 (F): CB 41.560 41.560 41.771 -0.211 RESID 125 (F): H 8.751 8.751 8.795 -0.044 RESID 126 (H): N 118.530 118.530 120.614 -2.084 RESID 126 (H): HA 5.353 5.353 5.348 0.005 RESID 126 (H): C 175.729 175.729 173.909 1.820 RESID 126 (H): CA 54.907 54.907 54.283 0.624 RESID 126 (H): CB 33.130 33.130 32.898 0.232 RESID 126 (H): H 8.361 8.361 9.692 -1.331 RESID 127 (E): N 131.788 131.788 129.396 2.392 RESID 127 (E): HA 3.882 3.882 4.636 -0.754 RESID 127 (E): C 174.793 174.793 175.188 -0.395 RESID 127 (E): CA 55.035 55.035 55.031 0.004 RESID 127 (E): CB 29.170 29.170 30.450 -1.280 RESID 127 (E): H 8.758 8.758 8.960 -0.202 RESID 128 (I): N 128.184 128.184 120.678 7.506 RESID 128 (I): HA 3.985 3.985 4.587 -0.602 RESID 128 (I): C 175.891 175.891 175.024 0.867 RESID 128 (I): CA 60.463 60.463 59.453 1.010 RESID 128 (I): CB 40.488 40.488 41.530 -1.042 RESID 128 (I): H 8.703 8.703 8.914 -0.211 RESID 129 (A): N 132.539 132.539 126.847 5.692 RESID 129 (A): HA 3.678 3.678 4.010 -0.332 RESID 129 (A): C 177.344 177.344 178.079 -0.735 RESID 129 (A): CA 52.736 52.736 53.178 -0.442 RESID 129 (A): CB 16.845 16.845 17.251 -0.406 RESID 129 (A): H 9.154 9.154 8.947 0.207 RESID 130 (G): N 102.343 102.343 103.693 -1.350 RESID 130 (G): C 173.476 173.476 174.001 -0.525 RESID 130 (G): CA 45.326 45.326 45.164 0.162 RESID 130 (G): H 8.300 8.300 8.302 -0.002 RESID 131 (R): N 119.821 119.821 119.048 0.773 RESID 131 (R): HA 4.407 4.407 4.519 -0.112 RESID 131 (R): C 174.194 174.194 174.386 -0.192 RESID 131 (R): CA 53.757 53.757 54.515 -0.758 RESID 131 (R): CB 32.641 32.641 33.649 -1.008 RESID 131 (R): H 7.432 7.432 7.638 -0.206 RESID 132 (W): N 121.613 121.613 119.282 2.331 RESID 132 (W): HA 4.660 4.660 5.400 -0.740 RESID 132 (W): C 177.066 177.066 177.005 0.061 RESID 132 (W): CA 58.036 58.036 56.618 1.418 RESID 132 (W): CB 30.384 30.384 31.444 -1.060 RESID 132 (W): H 8.792 8.792 8.716 0.076 RESID 133 (T): N 113.385 113.385 111.159 2.226 RESID 133 (T): HA 5.672 5.672 5.212 0.460 RESID 133 (T): C 174.072 174.072 173.211 0.861 RESID 133 (T): CA 60.366 60.366 60.753 -0.387 RESID 133 (T): CB 74.228 74.228 71.829 2.399 RESID 133 (T): H 8.717 8.717 8.995 -0.278 RESID 134 (G): N 106.120 106.120 107.679 -1.559 RESID 134 (G): C 171.492 171.492 171.142 0.350 RESID 134 (G): CA 44.672 44.672 45.037 -0.365 RESID 134 (G): H 7.801 7.801 8.762 -0.961 RESID 135 (Q): N 121.960 121.960 119.059 2.901 RESID 135 (Q): HA 5.323 5.323 4.756 0.567 RESID 135 (Q): C 174.127 174.127 175.064 -0.937 RESID 135 (Q): CA 55.226 55.226 53.681 1.545 RESID 135 (Q): CB 31.852 31.852 31.549 0.303 RESID 135 (Q): H 6.666 6.666 8.338 -1.672 RESID 136 (C): N 127.144 127.144 122.102 5.042 RESID 136 (C): HA 4.392 4.392 4.712 -0.320 RESID 136 (C): C 174.515 174.515 176.896 -2.381 RESID 136 (C): CA 58.044 58.044 57.016 1.028 RESID 136 (C): CB 30.910 30.910 29.381 1.529 RESID 136 (C): H 9.059 9.059 8.284 0.775 RESID 137 (A): N 120.727 120.727 126.709 -5.982 RESID 137 (A): HA 4.046 4.046 4.179 -0.133 RESID 137 (A): C 180.471 180.471 179.376 1.095 RESID 137 (A): CA 55.263 55.263 55.633 -0.370 RESID 137 (A): CB 18.824 18.824 18.467 0.357 RESID 137 (A): H 9.421 9.421 8.896 0.525 RESID 138 (N): N 118.029 118.029 116.340 1.689 RESID 138 (N): HA 4.350 4.350 4.494 -0.144 RESID 138 (N): C 177.697 177.697 177.552 0.145 RESID 138 (N): CA 55.929 55.929 56.812 -0.883 RESID 138 (N): CB 39.005 39.005 38.193 0.812 RESID 138 (N): H 8.402 8.402 8.668 -0.266 RESID 139 (C): N 124.099 124.099 118.658 5.441 RESID 139 (C): HA 3.806 3.806 4.374 -0.568 RESID 139 (C): C 176.922 176.922 176.835 0.087 RESID 139 (C): CA 63.337 63.337 62.466 0.871 RESID 139 (C): CB 29.362 29.362 26.033 3.329 RESID 139 (C): H 8.566 8.566 7.926 0.640 RESID 140 (W): N 121.992 121.992 122.402 -0.410 RESID 140 (W): HA 4.074 4.074 4.293 -0.219 RESID 140 (W): C 177.459 177.459 178.614 -1.155 RESID 140 (W): CA 58.734 58.734 60.260 -1.526 RESID 140 (W): CB 29.268 29.268 28.887 0.381 RESID 140 (W): H 8.089 8.089 8.455 -0.366 RESID 141 (Q): N 119.840 119.840 117.143 2.697 RESID 141 (Q): HA 3.806 3.806 3.925 -0.119 RESID 141 (Q): C 176.723 176.723 178.564 -1.841 RESID 141 (Q): CA 57.206 57.206 58.404 -1.198 RESID 141 (Q): CB 28.640 28.640 28.056 0.584 RESID 141 (Q): H 7.890 7.890 8.753 -0.863 RESID 142 (R): N 120.052 120.052 115.483 4.569 RESID 142 (R): HA 3.972 3.972 4.394 -0.422 RESID 142 (R): C 177.244 177.244 176.725 0.519 RESID 142 (R): CA 57.270 57.270 55.752 1.518 RESID 142 (R): CB 30.257 30.257 30.404 -0.147 RESID 142 (R): H 7.801 7.801 7.538 0.263 RESID 143 (T): N 113.500 113.500 114.069 -0.569 RESID 143 (T): HA 4.037 4.037 4.529 -0.492 RESID 143 (T): C 174.825 174.825 173.858 0.967 RESID 143 (T): CA 62.851 62.851 61.331 1.520 RESID 143 (T): CB 69.717 69.717 69.657 0.060 RESID 143 (T): H 7.821 7.821 7.600 0.221 RESID 144 (R): N 122.846 122.846 121.838 1.008 RESID 144 (R): HA 4.005 4.005 4.250 -0.245 RESID 144 (R): C 176.534 176.534 176.578 -0.044 RESID 144 (R): CA 56.504 56.504 55.549 0.955 RESID 144 (R): CB 30.320 30.320 31.242 -0.922 RESID 144 (R): H 7.931 7.931 7.419 0.512 RESID 145 (Q): N 121.054 121.054 122.858 -1.804 RESID 145 (Q): HA 4.010 4.010 4.264 -0.254 RESID 145 (Q): C 176.146 176.146 175.562 0.584 RESID 145 (Q): CA 56.057 56.057 57.474 -1.417 RESID 145 (Q): CB 29.170 29.170 26.859 2.311 RESID 145 (Q): H 8.177 8.177 8.582 -0.405 RESID 146 (R): N 121.748 121.748 122.678 -0.930 RESID 146 (R): HA 3.976 3.976 4.487 -0.511 RESID 146 (R): C 176.046 176.046 174.606 1.440 RESID 146 (R): CA 56.312 56.312 54.987 1.325 RESID 146 (R): CB 30.511 30.511 33.194 -2.683 RESID 146 (R): H 8.197 8.197 8.083 0.114 RESID 147 (N): N 119.204 119.204 122.165 -2.961 RESID 147 (N): HA 4.451 4.451 4.634 -0.183 RESID 147 (N): C 175.207 175.207 174.602 0.605 RESID 147 (N): CA 53.247 53.247 52.928 0.319 RESID 147 (N): CB 38.558 38.558 38.558 -0.000 RESID 147 (N): H 8.313 8.313 8.906 -0.593 RESID 148 (E): N 120.919 120.919 126.945 -6.026 RESID 148 (E): HA 4.087 4.087 4.342 -0.255 RESID 148 (E): C 176.534 176.534 175.767 0.767 RESID 148 (E): CA 56.759 56.759 55.736 1.023 RESID 148 (E): CB 30.128 30.128 28.818 1.310 RESID 148 (E): H 8.252 8.252 8.317 -0.065 RESID 149 (T): N 114.946 114.946 115.684 -0.738 RESID 149 (T): HA 4.052 4.052 4.769 -0.717 RESID 149 (T): C 174.203 174.203 174.596 -0.393 RESID 149 (T): CA 62.066 62.066 59.693 2.373 RESID 149 (T): CB 69.651 69.651 71.123 -1.472 RESID 149 (T): H 8.033 8.033 7.973 0.060 RESID 150 (Q): N 123.810 123.810 120.277 3.533 RESID 150 (Q): HA 4.151 4.151 4.524 -0.373 RESID 150 (Q): C 174.893 174.893 174.859 0.034 RESID 150 (Q): CA 55.801 55.801 56.327 -0.526 RESID 150 (Q): CB 29.362 29.362 28.605 0.757 RESID 150 (Q): H 8.231 8.231 8.799 -0.568 N HA C CA CB H RESID 79 (M): 3.696 -0.236 0.322 0.563 -2.260 0.358 RESID 80 (S): 0.085 -0.695 0.166 -1.130 0.543 -0.165 RESID 81 (R): -5.666 -0.216 0.256 2.027 -0.000 -0.714 RESID 82 (S): -2.646 0.104 0.653 0.112 0.961 -0.226 RESID 83 (V): -7.928 0.381 0.266 -1.831 0.066 -0.198 RESID 84 (Y): 0.393 0.020 -0.112 -0.763 -0.107 0.079 RESID 85 (G): -1.055 ----- -0.826 0.715 ----- 1.738 RESID 86 (T): -4.327 -0.336 1.257 -0.715 0.053 -0.235 RESID 87 (T): 1.691 -0.465 -0.888 -0.565 -0.313 -1.220 RESID 88 (L): -0.032 -0.596 0.650 -0.941 -0.483 -0.235 RESID 89 (E): 1.530 -0.258 0.572 0.290 -0.051 -0.359 RESID 90 (A): -0.037 -0.373 0.590 0.277 -0.738 -0.277 RESID 91 (I): -0.917 -0.271 0.571 0.547 0.756 -0.323 RESID 92 (T): -4.317 -0.534 0.784 -0.214 1.389 -0.698 RESID 93 (K): 2.464 -0.544 -0.473 -0.946 -1.786 -0.433 RESID 94 (K): 0.118 -0.222 -1.814 -0.528 1.079 0.081 RESID 95 (S): -4.430 -0.484 0.735 -2.103 0.220 -0.717 RESID 96 (L): 3.331 -0.214 0.860 0.117 0.951 0.738 RESID 97 (Y): 1.050 -0.664 -0.782 -0.011 -1.065 -0.248 RESID 98 (D): -1.134 -0.208 -0.207 0.176 -1.163 -0.182 RESID 99 (L): -0.420 -0.386 -0.157 -1.251 2.103 -1.049 RESID 100 (S): ----- -0.182 -0.289 -1.246 -0.222 ----- RESID 101 (I): 1.955 -0.119 -0.536 -1.012 1.241 0.475 RESID 102 (R): -0.974 -0.233 0.563 -0.196 0.020 -0.413 RESID 103 (C): 1.461 -0.729 1.371 0.639 2.673 -0.312 RESID 104 (H): 0.088 -0.317 -1.770 -0.484 -0.315 -0.509 RESID 105 (R): 4.959 -0.358 0.624 0.439 -1.605 0.452 RESID 106 (C): 0.680 -0.271 1.831 0.328 2.047 0.225 RESID 107 (Q): 0.413 0.026 -0.319 1.070 -0.385 -1.380 RESID 108 (R): 5.207 -0.549 2.722 3.332 -1.162 0.364 RESID 109 (P): ----- -0.517 0.575 0.230 -1.151 ----- RESID 110 (L): 3.661 -0.122 1.779 0.595 0.957 0.435 RESID 111 (G): 0.944 ----- -1.231 0.152 ----- 0.924 RESID 112 (P): ----- -0.413 0.609 0.184 -0.482 ----- RESID 113 (E): -1.615 -0.281 0.996 -0.168 -0.983 0.067 RESID 114 (E): 3.373 -0.391 1.777 0.130 1.779 -1.409 RESID 115 (K): 1.540 -0.462 -1.356 1.684 -0.073 0.044 RESID 116 (Q): -2.312 -0.515 -1.298 -0.937 0.093 -0.607 RESID 117 (K): -0.517 -0.363 -0.813 1.002 -0.398 -0.699 RESID 118 (L): -2.607 -0.260 -0.084 1.356 -0.697 -0.753 RESID 119 (V): -2.214 0.306 4.122 -1.820 -0.134 -1.061 RESID 120 (D): 3.780 -0.303 -0.210 -0.221 -1.007 0.644 RESID 121 (E): -1.854 -0.273 -0.633 -0.088 -0.759 -0.101 RESID 122 (K): 1.379 -0.124 -0.548 -0.049 -0.744 0.277 RESID 123 (K): -1.944 -0.037 -0.266 -1.611 -1.089 -0.028 RESID 124 (R): -0.558 -0.837 -0.864 0.776 -0.667 -0.088 RESID 125 (F): -0.680 -0.259 1.096 0.063 -0.211 -0.044 RESID 126 (H): -2.084 0.005 1.820 0.624 0.232 -1.331 RESID 127 (E): 2.392 -0.754 -0.395 0.004 -1.280 -0.202 RESID 128 (I): 7.506 -0.602 0.867 1.010 -1.042 -0.211 RESID 129 (A): 5.692 -0.332 -0.735 -0.442 -0.406 0.207 RESID 130 (G): -1.350 ----- -0.525 0.162 ----- -0.002 RESID 131 (R): 0.773 -0.112 -0.192 -0.758 -1.008 -0.206 RESID 132 (W): 2.331 -0.740 0.061 1.418 -1.060 0.076 RESID 133 (T): 2.226 0.460 0.861 -0.387 2.399 -0.278 RESID 134 (G): -1.559 ----- 0.350 -0.365 ----- -0.961 RESID 135 (Q): 2.901 0.567 -0.937 1.545 0.303 -1.672 RESID 136 (C): 5.042 -0.320 -2.381 1.028 1.529 0.775 RESID 137 (A): -5.982 -0.133 1.095 -0.370 0.357 0.525 RESID 138 (N): 1.689 -0.144 0.145 -0.883 0.812 -0.266 RESID 139 (C): 5.441 -0.568 0.087 0.871 3.329 0.640 RESID 140 (W): -0.410 -0.219 -1.155 -1.526 0.381 -0.366 RESID 141 (Q): 2.697 -0.119 -1.841 -1.198 0.584 -0.863 RESID 142 (R): 4.569 -0.422 0.519 1.518 -0.147 0.263 RESID 143 (T): -0.569 -0.492 0.967 1.520 0.060 0.221 RESID 144 (R): 1.008 -0.245 -0.044 0.955 -0.922 0.512 RESID 145 (Q): -1.804 -0.254 0.584 -1.417 2.311 -0.405 RESID 146 (R): -0.930 -0.511 1.440 1.325 -2.683 0.114 RESID 147 (N): -2.961 -0.183 0.605 0.319 -0.000 -0.593 RESID 148 (E): -6.026 -0.255 0.767 1.023 1.310 -0.065 RESID 149 (T): -0.738 -0.717 -0.393 2.373 -1.472 0.060 RESID 150 (Q): 3.533 -0.373 0.034 -0.526 0.757 -0.568 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 69 Average Difference: -0.275 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 77 Average Difference: 0.291 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 73 Average Difference: -0.164 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 73 Average Difference: -0.074 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 69 Average Difference: -0.035 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 69 Average Difference: 0.179 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.681 -0.334 RESID 78 (H): C 175.140 175.140 173.949 1.191 RESID 78 (H): CA 56.358 56.358 56.756 -0.398 RESID 78 (H): CB 30.889 30.889 32.611 -1.722 RESID 79 (M): N 122.047 122.047 119.079 2.968 RESID 79 (M): HA 4.344 4.344 4.694 -0.350 RESID 79 (M): C 175.632 175.632 174.400 1.232 RESID 79 (M): CA 55.001 55.001 53.352 1.649 RESID 79 (M): CB 32.569 32.569 36.222 -3.653 RESID 79 (M): H 8.080 8.080 7.727 0.353 RESID 80 (S): N 118.202 118.202 117.117 1.085 RESID 80 (S): HA 4.176 4.176 4.988 -0.812 RESID 80 (S): C 174.383 174.383 174.132 0.251 RESID 80 (S): CA 58.292 58.292 59.618 -1.326 RESID 80 (S): CB 63.528 63.528 63.313 0.215 RESID 80 (S): H 8.382 8.382 8.286 0.096 RESID 81 (R): N 121.228 121.228 127.752 -6.524 RESID 81 (R): HA 4.327 4.327 4.421 -0.094 RESID 81 (R): C 175.037 175.037 174.083 0.954 RESID 81 (R): CA 56.631 56.631 55.456 1.175 RESID 81 (R): CB 33.641 33.641 33.220 0.421 RESID 81 (R): H 7.978 7.978 8.515 -0.537 RESID 82 (S): N 118.087 118.087 123.262 -5.175 RESID 82 (S): HA 5.417 5.417 5.552 -0.135 RESID 82 (S): C 174.388 174.388 174.082 0.306 RESID 82 (S): CA 57.461 57.461 57.125 0.336 RESID 82 (S): CB 64.295 64.295 63.183 1.112 RESID 82 (S): H 8.272 8.272 8.538 -0.266 RESID 83 (V): N 115.639 115.639 119.026 -3.387 RESID 83 (V): HA 4.662 4.662 4.723 -0.061 RESID 83 (V): C 174.683 174.683 174.018 0.665 RESID 83 (V): CA 58.077 58.077 59.354 -1.277 RESID 83 (V): CB 36.499 36.499 35.258 1.240 RESID 83 (V): H 8.765 8.765 8.875 -0.110 RESID 84 (Y): N 119.744 119.744 118.048 1.696 RESID 84 (Y): HA 4.752 4.752 4.963 -0.211 RESID 84 (Y): C 178.164 178.164 177.928 0.236 RESID 84 (Y): CA 58.228 58.228 58.117 0.111 RESID 84 (Y): CB 38.941 38.941 39.533 -0.592 RESID 84 (Y): H 8.382 8.382 7.769 0.613 RESID 85 (G): N 110.032 110.032 109.143 0.889 RESID 85 (G): C 174.644 174.644 175.633 -0.989 RESID 85 (G): CA 48.393 48.393 47.483 0.910 RESID 85 (G): H 10.672 10.672 9.380 1.292 RESID 86 (T): N 111.381 111.381 115.456 -4.075 RESID 86 (T): HA 3.910 3.910 4.372 -0.462 RESID 86 (T): C 177.451 177.451 176.252 1.199 RESID 86 (T): CA 64.747 64.747 65.655 -0.908 RESID 86 (T): CB 68.016 68.016 68.150 -0.134 RESID 86 (T): H 8.074 8.074 8.444 -0.370 RESID 87 (T): N 120.650 120.650 119.654 0.996 RESID 87 (T): HA 3.831 3.831 4.162 -0.331 RESID 87 (T): C 175.137 175.137 175.659 -0.522 RESID 87 (T): CA 65.061 65.061 66.768 -1.707 RESID 87 (T): CB 68.510 68.510 68.615 -0.105 RESID 87 (T): H 6.919 6.919 7.692 -0.773 RESID 88 (L): N 123.348 123.348 122.075 1.273 RESID 88 (L): HA 3.223 3.223 3.741 -0.518 RESID 88 (L): C 179.473 179.473 179.078 0.395 RESID 88 (L): CA 57.525 57.525 57.794 -0.269 RESID 88 (L): CB 40.410 40.410 41.026 -0.616 RESID 88 (L): H 7.780 7.780 7.994 -0.214 RESID 89 (E): N 119.359 119.359 118.610 0.749 RESID 89 (E): HA 3.908 3.908 4.164 -0.256 RESID 89 (E): C 178.952 178.952 178.615 0.337 RESID 89 (E): CA 59.122 59.122 59.173 -0.051 RESID 89 (E): CB 29.170 29.170 29.363 -0.193 RESID 89 (E): H 7.736 7.736 8.043 -0.307 RESID 90 (A): N 122.172 122.172 122.243 -0.071 RESID 90 (A): HA 3.882 3.882 4.241 -0.359 RESID 90 (A): C 180.416 180.416 179.199 1.217 RESID 90 (A): CA 54.652 54.652 54.376 0.276 RESID 90 (A): CB 17.930 17.930 18.589 -0.659 RESID 90 (A): H 7.069 7.069 7.132 -0.063 RESID 91 (I): N 116.892 116.892 118.202 -1.310 RESID 91 (I): HA 3.537 3.537 3.812 -0.275 RESID 91 (I): C 178.374 178.374 178.718 -0.344 RESID 91 (I): CA 64.806 64.806 64.003 0.803 RESID 91 (I): CB 39.261 39.261 37.126 2.135 RESID 91 (I): H 8.190 8.190 8.649 -0.459 RESID 92 (T): N 107.469 107.469 114.441 -6.972 RESID 92 (T): HA 3.857 3.857 4.261 -0.404 RESID 92 (T): C 175.415 175.415 175.026 0.389 RESID 92 (T): CA 62.826 62.826 64.917 -2.091 RESID 92 (T): CB 71.064 71.064 69.173 1.891 RESID 92 (T): H 7.500 7.500 8.090 -0.590 RESID 93 (K): N 116.931 116.931 113.433 3.498 RESID 93 (K): HA 3.588 3.588 4.109 -0.521 RESID 93 (K): C 174.891 174.891 174.949 -0.058 RESID 93 (K): CA 57.293 57.293 57.543 -0.250 RESID 93 (K): CB 28.848 28.848 30.942 -2.094 RESID 93 (K): H 7.602 7.602 7.614 -0.012 RESID 94 (K): N 118.742 118.742 118.907 -0.165 RESID 94 (K): HA 4.266 4.266 4.606 -0.340 RESID 94 (K): C 174.268 174.268 176.212 -1.944 RESID 94 (K): CA 54.077 54.077 53.824 0.253 RESID 94 (K): CB 36.578 36.578 34.952 1.626 RESID 94 (K): H 7.541 7.541 7.365 0.176 RESID 95 (S): N 112.229 112.229 119.532 -7.303 RESID 95 (S): HA 4.049 4.049 4.434 -0.385 RESID 95 (S): C 176.801 176.801 176.018 0.783 RESID 95 (S): CA 56.769 56.769 58.150 -1.381 RESID 95 (S): CB 63.965 63.965 63.461 0.504 RESID 95 (S): H 8.095 8.095 8.995 -0.900 RESID 96 (L): N 125.872 125.872 123.139 2.733 RESID 96 (L): HA 3.423 3.423 3.841 -0.418 RESID 96 (L): C 178.974 178.974 178.452 0.522 RESID 96 (L): CA 57.461 57.461 58.156 -0.695 RESID 96 (L): CB 41.943 41.943 41.359 0.584 RESID 96 (L): H 9.681 9.681 9.007 0.674 RESID 97 (Y): N 115.081 115.081 118.231 -3.150 RESID 97 (Y): HA 3.614 3.614 4.030 -0.416 RESID 97 (Y): C 175.808 175.808 177.375 -1.567 RESID 97 (Y): CA 60.300 60.300 61.572 -1.272 RESID 97 (Y): CB 37.153 37.153 38.256 -1.103 RESID 97 (Y): H 7.650 7.650 8.367 -0.717 RESID 98 (D): N 117.258 117.258 119.098 -1.840 RESID 98 (D): HA 4.368 4.368 4.402 -0.034 RESID 98 (D): C 176.124 176.124 175.972 0.152 RESID 98 (D): CA 54.873 54.873 55.682 -0.809 RESID 98 (D): CB 41.861 41.861 41.772 0.089 RESID 98 (D): H 7.391 7.391 7.804 -0.413 RESID 99 (L): N 122.018 122.018 121.778 0.240 RESID 99 (L): HA 3.945 3.945 4.288 -0.343 RESID 99 (L): C 175.802 175.802 175.780 0.022 RESID 99 (L): CA 54.285 54.285 55.466 -1.181 RESID 99 (L): CB 43.953 43.953 42.046 1.907 RESID 99 (L): H 6.973 6.973 7.866 -0.893 RESID 100 (S): HA 4.221 4.221 4.513 -0.292 RESID 100 (S): C 173.633 173.633 174.099 -0.466 RESID 100 (S): CA 57.334 57.334 57.975 -0.641 RESID 100 (S): CB 61.954 61.954 62.254 -0.300 RESID 101 (I): N 128.955 128.955 126.133 2.822 RESID 101 (I): HA 4.304 4.304 4.251 0.053 RESID 101 (I): C 174.538 174.538 175.338 -0.800 RESID 101 (I): CA 59.633 59.633 61.107 -1.474 RESID 101 (I): CB 40.729 40.729 39.049 1.680 RESID 101 (I): H 8.450 8.450 7.618 0.832 RESID 102 (R): N 124.504 124.504 123.660 0.844 RESID 102 (R): HA 4.765 4.765 4.954 -0.189 RESID 102 (R): C 175.580 175.580 174.788 0.792 RESID 102 (R): CA 54.013 54.013 54.164 -0.151 RESID 102 (R): CB 32.938 32.938 33.266 -0.328 RESID 102 (R): H 7.650 7.650 8.654 -1.004 RESID 103 (C): N 123.039 123.039 120.636 2.403 RESID 103 (C): HA 4.330 4.330 5.177 -0.847 RESID 103 (C): C 178.309 178.309 177.007 1.302 RESID 103 (C): CA 58.611 58.611 57.701 0.910 RESID 103 (C): CB 30.803 30.803 28.310 2.493 RESID 103 (C): H 8.505 8.505 8.827 -0.322 RESID 104 (H): N 128.205 128.205 127.799 0.406 RESID 104 (H): HA 3.988 3.988 4.296 -0.308 RESID 104 (H): C 174.578 174.578 176.413 -1.835 RESID 104 (H): CA 58.611 58.611 59.384 -0.773 RESID 104 (H): CB 29.409 29.409 29.437 -0.028 RESID 104 (H): H 8.687 8.687 9.019 -0.332 RESID 105 (R): N 122.904 122.904 118.106 4.798 RESID 105 (R): HA 4.074 4.074 4.495 -0.421 RESID 105 (R): C 177.144 177.144 176.413 0.731 RESID 105 (R): CA 57.927 57.927 57.136 0.791 RESID 105 (R): CB 30.044 30.044 31.899 -1.855 RESID 105 (R): H 8.313 8.313 7.657 0.656 RESID 106 (C): N 117.302 117.302 116.665 0.637 RESID 106 (C): HA 4.611 4.611 4.778 -0.167 RESID 106 (C): C 176.169 176.169 174.423 1.746 RESID 106 (C): CA 59.123 59.123 58.295 0.828 RESID 106 (C): CB 31.987 31.987 30.018 1.969 RESID 106 (C): H 7.774 7.774 7.628 0.146 RESID 107 (Q): N 114.676 114.676 114.892 -0.216 RESID 107 (Q): HA 3.972 3.972 3.911 0.061 RESID 107 (Q): C 174.214 174.214 174.390 -0.176 RESID 107 (Q): CA 58.012 58.012 57.204 0.808 RESID 107 (Q): CB 25.775 25.775 25.671 0.104 RESID 107 (Q): H 7.445 7.445 8.850 -1.405 RESID 108 (R): N 123.216 123.216 117.875 5.341 RESID 108 (R): HA 4.418 4.418 4.958 -0.540 RESID 108 (R): C 176.328 176.328 173.418 2.910 RESID 108 (R): CA 55.812 55.812 53.041 2.771 RESID 108 (R): CB 29.930 29.930 32.202 -2.272 RESID 108 (R): H 8.198 8.198 7.611 0.587 RESID 109 (P): HA 4.328 4.328 4.807 -0.479 RESID 109 (P): C 177.207 177.207 176.633 0.574 RESID 109 (P): CA 62.890 62.890 62.771 0.119 RESID 109 (P): CB 31.342 31.342 32.326 -0.984 RESID 110 (L): N 125.120 125.120 121.257 3.863 RESID 110 (L): HA 4.202 4.202 4.437 -0.235 RESID 110 (L): C 178.519 178.519 177.014 1.505 RESID 110 (L): CA 55.226 55.226 54.171 1.055 RESID 110 (L): CB 42.773 42.773 42.800 -0.027 RESID 110 (L): H 8.970 8.970 8.457 0.513 RESID 111 (G): N 110.726 110.726 108.368 2.358 RESID 111 (G): C 172.771 172.771 173.639 -0.868 RESID 111 (G): CA 44.093 44.093 44.087 0.007 RESID 111 (G): H 9.243 9.243 9.429 -0.186 RESID 112 (P): HA 3.910 3.910 4.486 -0.576 RESID 112 (P): C 179.071 179.071 178.272 0.799 RESID 112 (P): CA 65.955 65.955 64.918 1.037 RESID 112 (P): CB 31.405 31.405 32.164 -0.759 RESID 113 (E): N 117.470 117.470 119.532 -2.062 RESID 113 (E): HA 3.933 3.933 4.127 -0.194 RESID 113 (E): C 179.695 179.695 178.492 1.203 RESID 113 (E): CA 59.633 59.633 59.800 -0.167 RESID 113 (E): CB 27.957 27.957 28.510 -0.553 RESID 113 (E): H 8.895 8.895 8.991 -0.096 RESID 114 (E): N 120.592 120.592 120.479 0.113 RESID 114 (E): HA 3.831 3.831 4.160 -0.329 RESID 114 (E): C 179.784 179.784 179.035 0.749 RESID 114 (E): CA 59.058 59.058 59.808 -0.750 RESID 114 (E): CB 31.022 31.022 29.280 1.742 RESID 114 (E): H 7.404 7.404 8.633 -1.229 RESID 115 (K): N 119.050 119.050 119.498 -0.448 RESID 115 (K): HA 3.754 3.754 4.139 -0.385 RESID 115 (K): C 177.260 177.260 179.751 -2.491 RESID 115 (K): CA 60.591 60.591 59.614 0.978 RESID 115 (K): CB 32.747 32.747 32.290 0.457 RESID 115 (K): H 7.787 7.787 7.536 0.251 RESID 116 (Q): N 116.815 116.815 118.030 -1.215 RESID 116 (Q): HA 3.652 3.652 4.224 -0.572 RESID 116 (Q): C 177.326 177.326 178.598 -1.272 RESID 116 (Q): CA 57.750 57.750 58.434 -0.684 RESID 116 (Q): CB 28.325 28.325 28.530 -0.205 RESID 116 (Q): H 7.999 7.999 8.236 -0.237 RESID 117 (K): N 119.290 119.290 120.446 -1.156 RESID 117 (K): HA 3.966 3.966 4.281 -0.315 RESID 117 (K): C 178.407 178.407 179.507 -1.100 RESID 117 (K): CA 59.059 59.059 59.109 -0.050 RESID 117 (K): CB 32.020 32.020 32.604 -0.584 RESID 117 (K): H 7.745 7.745 8.103 -0.358 RESID 118 (L): N 117.143 117.143 120.632 -3.489 RESID 118 (L): HA 3.639 3.639 4.172 -0.533 RESID 118 (L): C 178.387 178.387 178.383 0.004 RESID 118 (L): CA 58.993 58.993 58.191 0.803 RESID 118 (L): CB 40.814 40.814 41.830 -1.016 RESID 118 (L): H 6.946 6.946 8.551 -1.605 RESID 119 (V): N 117.817 117.817 120.184 -2.367 RESID 119 (V): HA 3.933 3.933 3.694 0.239 RESID 119 (V): C 181.923 181.923 177.888 4.035 RESID 119 (V): CA 65.189 65.189 66.636 -1.447 RESID 119 (V): CB 31.533 31.533 31.756 -0.223 RESID 119 (V): H 7.226 7.226 7.675 -0.449 RESID 120 (D): N 124.253 124.253 120.269 3.984 RESID 120 (D): HA 4.138 4.138 4.360 -0.222 RESID 120 (D): C 178.176 178.176 178.587 -0.411 RESID 120 (D): CA 57.525 57.525 57.835 -0.310 RESID 120 (D): CB 40.155 40.155 41.122 -0.967 RESID 120 (D): H 9.072 9.072 8.379 0.693 RESID 121 (E): N 116.083 116.083 117.626 -1.543 RESID 121 (E): HA 4.138 4.138 4.377 -0.239 RESID 121 (E): C 174.770 174.770 175.676 -0.906 RESID 121 (E): CA 55.919 55.919 56.318 -0.399 RESID 121 (E): CB 29.110 29.110 30.464 -1.354 RESID 121 (E): H 7.890 7.890 7.904 -0.014 RESID 122 (K): N 116.507 116.507 115.133 1.374 RESID 122 (K): HA 3.857 3.857 4.046 -0.189 RESID 122 (K): C 175.338 175.338 175.839 -0.501 RESID 122 (K): CA 56.862 56.862 56.878 -0.016 RESID 122 (K): CB 28.704 28.704 30.289 -1.585 RESID 122 (K): H 7.773 7.773 7.285 0.488 RESID 123 (K): N 117.470 117.470 119.873 -2.403 RESID 123 (K): HA 4.343 4.343 4.488 -0.145 RESID 123 (K): C 175.043 175.043 176.009 -0.966 RESID 123 (K): CA 53.438 53.438 55.164 -1.726 RESID 123 (K): CB 33.321 33.321 33.753 -0.432 RESID 123 (K): H 8.313 8.313 8.505 -0.192 RESID 124 (R): N 117.335 117.335 118.972 -1.637 RESID 124 (R): HA 3.910 3.910 4.582 -0.672 RESID 124 (R): C 174.585 174.585 175.571 -0.986 RESID 124 (R): CA 55.658 55.658 54.969 0.689 RESID 124 (R): CB 31.791 31.791 32.341 -0.550 RESID 124 (R): H 7.808 7.808 8.038 -0.230 RESID 125 (F): N 118.241 118.241 119.154 -0.913 RESID 125 (F): HA 4.522 4.522 4.793 -0.271 RESID 125 (F): C 175.775 175.775 175.177 0.598 RESID 125 (F): CA 57.206 57.206 57.376 -0.170 RESID 125 (F): CB 41.560 41.560 41.202 0.359 RESID 125 (F): H 8.751 8.751 8.856 -0.105 RESID 126 (H): N 118.530 118.530 121.546 -3.016 RESID 126 (H): HA 5.353 5.353 5.377 -0.024 RESID 126 (H): C 175.729 175.729 173.927 1.802 RESID 126 (H): CA 54.907 54.907 54.255 0.652 RESID 126 (H): CB 33.130 33.130 33.030 0.100 RESID 126 (H): H 8.361 8.361 9.710 -1.349 RESID 127 (E): N 131.788 131.788 129.366 2.422 RESID 127 (E): HA 3.882 3.882 4.511 -0.629 RESID 127 (E): C 174.793 174.793 175.143 -0.350 RESID 127 (E): CA 55.035 55.035 55.675 -0.640 RESID 127 (E): CB 29.170 29.170 30.300 -1.131 RESID 127 (E): H 8.758 8.758 9.002 -0.244 RESID 128 (I): N 128.184 128.184 119.847 8.337 RESID 128 (I): HA 3.985 3.985 4.597 -0.612 RESID 128 (I): C 175.891 175.891 175.210 0.681 RESID 128 (I): CA 60.463 60.463 59.756 0.707 RESID 128 (I): CB 40.488 40.488 40.651 -0.164 RESID 128 (I): H 8.703 8.703 8.800 -0.097 RESID 129 (A): N 132.539 132.539 129.574 2.965 RESID 129 (A): HA 3.678 3.678 4.063 -0.385 RESID 129 (A): C 177.344 177.344 177.571 -0.227 RESID 129 (A): CA 52.736 52.736 53.111 -0.374 RESID 129 (A): CB 16.845 16.845 17.038 -0.193 RESID 129 (A): H 9.154 9.154 8.770 0.384 RESID 130 (G): N 102.343 102.343 102.895 -0.552 RESID 130 (G): C 173.476 173.476 173.918 -0.442 RESID 130 (G): CA 45.326 45.326 44.789 0.537 RESID 130 (G): H 8.300 8.300 8.395 -0.095 RESID 131 (R): N 119.821 119.821 120.255 -0.434 RESID 131 (R): HA 4.407 4.407 4.555 -0.148 RESID 131 (R): C 174.194 174.194 174.871 -0.677 RESID 131 (R): CA 53.757 53.757 54.026 -0.269 RESID 131 (R): CB 32.641 32.641 32.694 -0.053 RESID 131 (R): H 7.432 7.432 7.631 -0.199 RESID 132 (W): N 121.613 121.613 122.206 -0.593 RESID 132 (W): HA 4.660 4.660 5.110 -0.450 RESID 132 (W): C 177.066 177.066 176.761 0.305 RESID 132 (W): CA 58.036 58.036 56.805 1.231 RESID 132 (W): CB 30.384 30.384 30.928 -0.544 RESID 132 (W): H 8.792 8.792 8.724 0.068 RESID 133 (T): N 113.385 113.385 112.016 1.369 RESID 133 (T): HA 5.672 5.672 5.523 0.149 RESID 133 (T): C 174.072 174.072 173.447 0.625 RESID 133 (T): CA 60.366 60.366 60.201 0.165 RESID 133 (T): CB 74.228 74.228 72.128 2.100 RESID 133 (T): H 8.717 8.717 8.934 -0.217 RESID 134 (G): N 106.120 106.120 107.750 -1.630 RESID 134 (G): C 171.492 171.492 171.097 0.395 RESID 134 (G): CA 44.672 44.672 44.757 -0.085 RESID 134 (G): H 7.801 7.801 8.634 -0.833 RESID 135 (Q): N 121.960 121.960 119.304 2.656 RESID 135 (Q): HA 5.323 5.323 4.648 0.675 RESID 135 (Q): C 174.127 174.127 175.208 -1.081 RESID 135 (Q): CA 55.226 55.226 53.508 1.718 RESID 135 (Q): CB 31.852 31.852 31.276 0.576 RESID 135 (Q): H 6.666 6.666 8.280 -1.615 RESID 136 (C): N 127.144 127.144 121.897 5.247 RESID 136 (C): HA 4.392 4.392 4.617 -0.225 RESID 136 (C): C 174.515 174.515 176.275 -1.760 RESID 136 (C): CA 58.044 58.044 57.718 0.326 RESID 136 (C): CB 30.910 30.910 27.775 3.135 RESID 136 (C): H 9.059 9.059 8.418 0.641 RESID 137 (A): N 120.727 120.727 127.794 -7.067 RESID 137 (A): HA 4.046 4.046 4.254 -0.208 RESID 137 (A): C 180.471 180.471 179.242 1.229 RESID 137 (A): CA 55.263 55.263 55.479 -0.216 RESID 137 (A): CB 18.824 18.824 18.639 0.185 RESID 137 (A): H 9.421 9.421 9.013 0.408 RESID 138 (N): N 118.029 118.029 116.319 1.710 RESID 138 (N): HA 4.350 4.350 4.618 -0.268 RESID 138 (N): C 177.697 177.697 177.337 0.360 RESID 138 (N): CA 55.929 55.929 56.072 -0.143 RESID 138 (N): CB 39.005 39.005 38.362 0.643 RESID 138 (N): H 8.402 8.402 8.645 -0.243 RESID 139 (C): N 124.099 124.099 118.186 5.913 RESID 139 (C): HA 3.806 3.806 4.440 -0.634 RESID 139 (C): C 176.922 176.922 177.050 -0.128 RESID 139 (C): CA 63.337 63.337 62.678 0.659 RESID 139 (C): CB 29.362 29.362 26.458 2.904 RESID 139 (C): H 8.566 8.566 8.339 0.227 RESID 140 (W): N 121.992 121.992 122.236 -0.244 RESID 140 (W): HA 4.074 4.074 4.422 -0.348 RESID 140 (W): C 177.459 177.459 178.800 -1.341 RESID 140 (W): CA 58.734 58.734 59.286 -0.552 RESID 140 (W): CB 29.268 29.268 28.873 0.395 RESID 140 (W): H 8.089 8.089 7.913 0.176 RESID 141 (Q): N 119.840 119.840 118.525 1.315 RESID 141 (Q): HA 3.806 3.806 3.921 -0.115 RESID 141 (Q): C 176.723 176.723 178.521 -1.798 RESID 141 (Q): CA 57.206 57.206 58.890 -1.684 RESID 141 (Q): CB 28.640 28.640 28.107 0.533 RESID 141 (Q): H 7.890 7.890 9.045 -1.155 RESID 142 (R): N 120.052 120.052 117.731 2.321 RESID 142 (R): HA 3.972 3.972 4.302 -0.330 RESID 142 (R): C 177.244 177.244 176.764 0.480 RESID 142 (R): CA 57.270 57.270 57.646 -0.376 RESID 142 (R): CB 30.257 30.257 30.456 -0.199 RESID 142 (R): H 7.801 7.801 7.637 0.164 RESID 143 (T): N 113.500 113.500 114.621 -1.121 RESID 143 (T): HA 4.037 4.037 4.491 -0.454 RESID 143 (T): C 174.825 174.825 173.931 0.894 RESID 143 (T): CA 62.851 62.851 62.058 0.793 RESID 143 (T): CB 69.717 69.717 69.491 0.226 RESID 143 (T): H 7.821 7.821 7.734 0.087 RESID 144 (R): N 122.846 122.846 124.245 -1.399 RESID 144 (R): HA 4.005 4.005 4.372 -0.367 RESID 144 (R): C 176.534 176.534 175.541 0.993 RESID 144 (R): CA 56.504 56.504 54.166 2.338 RESID 144 (R): CB 30.320 30.320 28.073 2.247 RESID 144 (R): H 7.931 7.931 7.314 0.617 RESID 145 (Q): N 121.054 121.054 122.354 -1.300 RESID 145 (Q): HA 4.010 4.010 4.360 -0.350 RESID 145 (Q): C 176.146 176.146 176.252 -0.106 RESID 145 (Q): CA 56.057 56.057 55.430 0.627 RESID 145 (Q): CB 29.170 29.170 27.744 1.426 RESID 145 (Q): H 8.177 8.177 8.007 0.170 RESID 146 (R): N 121.748 121.748 122.412 -0.664 RESID 146 (R): HA 3.976 3.976 4.591 -0.615 RESID 146 (R): C 176.046 176.046 175.608 0.438 RESID 146 (R): CA 56.312 56.312 54.523 1.789 RESID 146 (R): CB 30.511 30.511 30.142 0.369 RESID 146 (R): H 8.197 8.197 8.110 0.087 RESID 147 (N): N 119.204 119.204 118.817 0.387 RESID 147 (N): HA 4.451 4.451 4.795 -0.344 RESID 147 (N): C 175.207 175.207 174.766 0.441 RESID 147 (N): CA 53.247 53.247 52.247 1.000 RESID 147 (N): CB 38.558 38.558 40.072 -1.514 RESID 147 (N): H 8.313 8.313 7.964 0.349 RESID 148 (E): N 120.919 120.919 123.848 -2.929 RESID 148 (E): HA 4.087 4.087 4.459 -0.372 RESID 148 (E): C 176.534 176.534 175.454 1.080 RESID 148 (E): CA 56.759 56.759 56.794 -0.035 RESID 148 (E): CB 30.128 30.128 27.802 2.326 RESID 148 (E): H 8.252 8.252 8.804 -0.552 RESID 149 (T): N 114.946 114.946 117.154 -2.208 RESID 149 (T): HA 4.052 4.052 4.599 -0.547 RESID 149 (T): C 174.203 174.203 174.418 -0.215 RESID 149 (T): CA 62.066 62.066 62.551 -0.485 RESID 149 (T): CB 69.651 69.651 69.541 0.110 RESID 149 (T): H 8.033 8.033 8.194 -0.161 RESID 150 (Q): N 123.810 123.810 119.525 4.285 RESID 150 (Q): HA 4.151 4.151 4.502 -0.351 RESID 150 (Q): C 174.893 174.893 175.336 -0.443 RESID 150 (Q): CA 55.801 55.801 56.198 -0.397 RESID 150 (Q): CB 29.362 29.362 29.205 0.157 RESID 150 (Q): H 8.231 8.231 8.425 -0.194 N HA C CA CB H RESID 79 (M): 2.968 -0.350 1.232 1.649 -3.653 0.353 RESID 80 (S): 1.085 -0.812 0.251 -1.326 0.215 0.096 RESID 81 (R): -6.524 -0.094 0.954 1.175 0.421 -0.537 RESID 82 (S): -5.175 -0.135 0.306 0.336 1.112 -0.266 RESID 83 (V): -3.387 -0.061 0.665 -1.277 1.240 -0.110 RESID 84 (Y): 1.696 -0.211 0.236 0.111 -0.592 0.613 RESID 85 (G): 0.889 ----- -0.989 0.910 ----- 1.292 RESID 86 (T): -4.075 -0.462 1.199 -0.908 -0.134 -0.370 RESID 87 (T): 0.996 -0.331 -0.522 -1.707 -0.105 -0.773 RESID 88 (L): 1.273 -0.518 0.395 -0.269 -0.616 -0.214 RESID 89 (E): 0.749 -0.256 0.337 -0.051 -0.193 -0.307 RESID 90 (A): -0.071 -0.359 1.217 0.276 -0.659 -0.063 RESID 91 (I): -1.310 -0.275 -0.344 0.803 2.135 -0.459 RESID 92 (T): -6.972 -0.404 0.389 -2.091 1.891 -0.590 RESID 93 (K): 3.498 -0.521 -0.058 -0.250 -2.094 -0.012 RESID 94 (K): -0.165 -0.340 -1.944 0.253 1.626 0.176 RESID 95 (S): -7.303 -0.385 0.783 -1.381 0.504 -0.900 RESID 96 (L): 2.733 -0.418 0.522 -0.695 0.584 0.674 RESID 97 (Y): -3.150 -0.416 -1.567 -1.272 -1.103 -0.717 RESID 98 (D): -1.840 -0.034 0.152 -0.809 0.089 -0.413 RESID 99 (L): 0.240 -0.343 0.022 -1.181 1.907 -0.893 RESID 100 (S): ----- -0.292 -0.466 -0.641 -0.300 ----- RESID 101 (I): 2.822 0.053 -0.800 -1.474 1.680 0.832 RESID 102 (R): 0.844 -0.189 0.792 -0.151 -0.328 -1.004 RESID 103 (C): 2.403 -0.847 1.302 0.910 2.493 -0.322 RESID 104 (H): 0.406 -0.308 -1.835 -0.773 -0.028 -0.332 RESID 105 (R): 4.798 -0.421 0.731 0.791 -1.855 0.656 RESID 106 (C): 0.637 -0.167 1.746 0.828 1.969 0.146 RESID 107 (Q): -0.216 0.061 -0.176 0.808 0.104 -1.405 RESID 108 (R): 5.341 -0.540 2.910 2.771 -2.272 0.587 RESID 109 (P): ----- -0.479 0.574 0.119 -0.984 ----- RESID 110 (L): 3.863 -0.235 1.505 1.055 -0.027 0.513 RESID 111 (G): 2.358 ----- -0.868 0.007 ----- -0.186 RESID 112 (P): ----- -0.576 0.799 1.037 -0.759 ----- RESID 113 (E): -2.062 -0.194 1.203 -0.167 -0.553 -0.096 RESID 114 (E): 0.113 -0.329 0.749 -0.750 1.742 -1.229 RESID 115 (K): -0.448 -0.385 -2.491 0.978 0.457 0.251 RESID 116 (Q): -1.215 -0.572 -1.272 -0.684 -0.205 -0.237 RESID 117 (K): -1.156 -0.315 -1.100 -0.050 -0.584 -0.358 RESID 118 (L): -3.489 -0.533 0.004 0.803 -1.016 -1.605 RESID 119 (V): -2.367 0.239 4.035 -1.447 -0.223 -0.449 RESID 120 (D): 3.984 -0.222 -0.411 -0.310 -0.967 0.693 RESID 121 (E): -1.543 -0.239 -0.906 -0.399 -1.354 -0.014 RESID 122 (K): 1.374 -0.189 -0.501 -0.016 -1.585 0.488 RESID 123 (K): -2.403 -0.145 -0.966 -1.726 -0.432 -0.192 RESID 124 (R): -1.637 -0.672 -0.986 0.689 -0.550 -0.230 RESID 125 (F): -0.913 -0.271 0.598 -0.170 0.359 -0.105 RESID 126 (H): -3.016 -0.024 1.802 0.652 0.100 -1.349 RESID 127 (E): 2.422 -0.629 -0.350 -0.640 -1.131 -0.244 RESID 128 (I): 8.337 -0.612 0.681 0.707 -0.164 -0.097 RESID 129 (A): 2.965 -0.385 -0.227 -0.374 -0.193 0.384 RESID 130 (G): -0.552 ----- -0.442 0.537 ----- -0.095 RESID 131 (R): -0.434 -0.148 -0.677 -0.269 -0.053 -0.199 RESID 132 (W): -0.593 -0.450 0.305 1.231 -0.544 0.068 RESID 133 (T): 1.369 0.149 0.625 0.165 2.100 -0.217 RESID 134 (G): -1.630 ----- 0.395 -0.085 ----- -0.833 RESID 135 (Q): 2.656 0.675 -1.081 1.718 0.576 -1.615 RESID 136 (C): 5.247 -0.225 -1.760 0.326 3.135 0.641 RESID 137 (A): -7.067 -0.208 1.229 -0.216 0.185 0.408 RESID 138 (N): 1.710 -0.268 0.360 -0.143 0.643 -0.243 RESID 139 (C): 5.913 -0.634 -0.128 0.659 2.904 0.227 RESID 140 (W): -0.244 -0.348 -1.341 -0.552 0.395 0.176 RESID 141 (Q): 1.315 -0.115 -1.798 -1.684 0.533 -1.155 RESID 142 (R): 2.321 -0.330 0.480 -0.376 -0.199 0.164 RESID 143 (T): -1.121 -0.454 0.894 0.793 0.226 0.087 RESID 144 (R): -1.399 -0.367 0.993 2.338 2.247 0.617 RESID 145 (Q): -1.300 -0.350 -0.106 0.627 1.426 0.170 RESID 146 (R): -0.664 -0.615 0.438 1.789 0.369 0.087 RESID 147 (N): 0.387 -0.344 0.441 1.000 -1.514 0.349 RESID 148 (E): -2.929 -0.372 1.080 -0.035 2.326 -0.552 RESID 149 (T): -2.208 -0.547 -0.215 -0.485 0.110 -0.161 RESID 150 (Q): 4.285 -0.351 -0.443 -0.397 0.157 -0.194 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 69 Average Difference: -0.050 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 77 Average Difference: 0.304 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 73 Average Difference: -0.134 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 73 Average Difference: -0.017 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 69 Average Difference: -0.134 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 69 Average Difference: 0.154 +/- 0.593 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.560 -0.213 RESID 78 (H): C 175.140 175.140 175.006 0.134 RESID 78 (H): CA 56.358 56.358 55.367 0.991 RESID 78 (H): CB 30.889 30.889 30.581 0.308 RESID 79 (M): N 122.047 122.047 119.512 2.535 RESID 79 (M): HA 4.344 4.344 4.484 -0.140 RESID 79 (M): C 175.632 175.632 175.662 -0.030 RESID 79 (M): CA 55.001 55.001 54.258 0.743 RESID 79 (M): CB 32.569 32.569 33.359 -0.791 RESID 79 (M): H 8.080 8.080 7.714 0.366 RESID 80 (S): N 118.202 118.202 118.134 0.068 RESID 80 (S): HA 4.176 4.176 4.445 -0.269 RESID 80 (S): C 174.383 174.383 174.102 0.281 RESID 80 (S): CA 58.292 58.292 59.154 -0.862 RESID 80 (S): CB 63.528 63.528 62.491 1.037 RESID 80 (S): H 8.382 8.382 8.418 -0.036 RESID 81 (R): N 121.228 121.228 127.301 -6.073 RESID 81 (R): HA 4.327 4.327 4.449 -0.122 RESID 81 (R): C 175.037 175.037 174.639 0.398 RESID 81 (R): CA 56.631 56.631 54.693 1.938 RESID 81 (R): CB 33.641 33.641 32.884 0.757 RESID 81 (R): H 7.978 7.978 8.031 -0.053 RESID 82 (S): N 118.087 118.087 121.343 -3.256 RESID 82 (S): HA 5.417 5.417 5.863 -0.446 RESID 82 (S): C 174.388 174.388 174.133 0.255 RESID 82 (S): CA 57.461 57.461 57.194 0.267 RESID 82 (S): CB 64.295 64.295 63.803 0.492 RESID 82 (S): H 8.272 8.272 8.821 -0.549 RESID 83 (V): N 115.639 115.639 120.739 -5.100 RESID 83 (V): HA 4.662 4.662 4.778 -0.116 RESID 83 (V): C 174.683 174.683 173.952 0.731 RESID 83 (V): CA 58.077 58.077 59.734 -1.657 RESID 83 (V): CB 36.499 36.499 35.025 1.474 RESID 83 (V): H 8.765 8.765 8.795 -0.030 RESID 84 (Y): N 119.744 119.744 118.338 1.406 RESID 84 (Y): HA 4.752 4.752 4.930 -0.178 RESID 84 (Y): C 178.164 178.164 178.104 0.060 RESID 84 (Y): CA 58.228 58.228 58.352 -0.124 RESID 84 (Y): CB 38.941 38.941 39.432 -0.491 RESID 84 (Y): H 8.382 8.382 7.856 0.526 RESID 85 (G): N 110.032 110.032 109.199 0.833 RESID 85 (G): C 174.644 174.644 175.968 -1.324 RESID 85 (G): CA 48.393 48.393 48.131 0.262 RESID 85 (G): H 10.672 10.672 9.404 1.268 RESID 86 (T): N 111.381 111.381 117.690 -6.309 RESID 86 (T): HA 3.910 3.910 4.288 -0.378 RESID 86 (T): C 177.451 177.451 176.419 1.032 RESID 86 (T): CA 64.747 64.747 65.796 -1.049 RESID 86 (T): CB 68.016 68.016 68.398 -0.382 RESID 86 (T): H 8.074 8.074 8.281 -0.207 RESID 87 (T): N 120.650 120.650 119.376 1.274 RESID 87 (T): HA 3.831 3.831 4.191 -0.360 RESID 87 (T): C 175.137 175.137 175.944 -0.807 RESID 87 (T): CA 65.061 65.061 66.311 -1.250 RESID 87 (T): CB 68.510 68.510 68.680 -0.170 RESID 87 (T): H 6.919 6.919 8.139 -1.220 RESID 88 (L): N 123.348 123.348 122.492 0.856 RESID 88 (L): HA 3.223 3.223 3.723 -0.500 RESID 88 (L): C 179.473 179.473 178.885 0.588 RESID 88 (L): CA 57.525 57.525 58.390 -0.865 RESID 88 (L): CB 40.410 40.410 40.782 -0.373 RESID 88 (L): H 7.780 7.780 7.912 -0.132 RESID 89 (E): N 119.359 119.359 118.394 0.965 RESID 89 (E): HA 3.908 3.908 4.166 -0.258 RESID 89 (E): C 178.952 178.952 178.813 0.139 RESID 89 (E): CA 59.122 59.122 58.955 0.167 RESID 89 (E): CB 29.170 29.170 29.303 -0.133 RESID 89 (E): H 7.736 7.736 8.100 -0.364 RESID 90 (A): N 122.172 122.172 122.075 0.097 RESID 90 (A): HA 3.882 3.882 4.239 -0.357 RESID 90 (A): C 180.416 180.416 178.761 1.655 RESID 90 (A): CA 54.652 54.652 54.378 0.274 RESID 90 (A): CB 17.930 17.930 18.736 -0.806 RESID 90 (A): H 7.069 7.069 7.424 -0.355 RESID 91 (I): N 116.892 116.892 118.173 -1.281 RESID 91 (I): HA 3.537 3.537 3.838 -0.301 RESID 91 (I): C 178.374 178.374 177.852 0.522 RESID 91 (I): CA 64.806 64.806 64.589 0.217 RESID 91 (I): CB 39.261 39.261 38.338 0.923 RESID 91 (I): H 8.190 8.190 8.150 0.040 RESID 92 (T): N 107.469 107.469 111.977 -4.508 RESID 92 (T): HA 3.857 3.857 4.250 -0.393 RESID 92 (T): C 175.415 175.415 174.967 0.448 RESID 92 (T): CA 62.826 62.826 63.725 -0.899 RESID 92 (T): CB 71.064 71.064 69.436 1.628 RESID 92 (T): H 7.500 7.500 8.079 -0.579 RESID 93 (K): N 116.931 116.931 118.359 -1.428 RESID 93 (K): HA 3.588 3.588 4.104 -0.516 RESID 93 (K): C 174.891 174.891 174.671 0.220 RESID 93 (K): CA 57.293 57.293 57.570 -0.277 RESID 93 (K): CB 28.848 28.848 31.236 -2.388 RESID 93 (K): H 7.602 7.602 7.616 -0.014 RESID 94 (K): N 118.742 118.742 118.700 0.042 RESID 94 (K): HA 4.266 4.266 4.555 -0.289 RESID 94 (K): C 174.268 174.268 175.895 -1.627 RESID 94 (K): CA 54.077 54.077 54.158 -0.081 RESID 94 (K): CB 36.578 36.578 35.095 1.483 RESID 94 (K): H 7.541 7.541 7.416 0.125 RESID 95 (S): N 112.229 112.229 118.993 -6.764 RESID 95 (S): HA 4.049 4.049 4.423 -0.374 RESID 95 (S): C 176.801 176.801 175.990 0.811 RESID 95 (S): CA 56.769 56.769 57.505 -0.736 RESID 95 (S): CB 63.965 63.965 63.769 0.196 RESID 95 (S): H 8.095 8.095 9.003 -0.908 RESID 96 (L): N 125.872 125.872 126.100 -0.228 RESID 96 (L): HA 3.423 3.423 3.800 -0.377 RESID 96 (L): C 178.974 178.974 178.315 0.659 RESID 96 (L): CA 57.461 57.461 58.034 -0.573 RESID 96 (L): CB 41.943 41.943 41.619 0.324 RESID 96 (L): H 9.681 9.681 9.044 0.637 RESID 97 (Y): N 115.081 115.081 118.848 -3.767 RESID 97 (Y): HA 3.614 3.614 4.030 -0.416 RESID 97 (Y): C 175.808 175.808 177.572 -1.764 RESID 97 (Y): CA 60.300 60.300 61.776 -1.476 RESID 97 (Y): CB 37.153 37.153 38.435 -1.282 RESID 97 (Y): H 7.650 7.650 7.670 -0.020 RESID 98 (D): N 117.258 117.258 119.171 -1.913 RESID 98 (D): HA 4.368 4.368 4.409 -0.041 RESID 98 (D): C 176.124 176.124 175.981 0.143 RESID 98 (D): CA 54.873 54.873 55.676 -0.803 RESID 98 (D): CB 41.861 41.861 41.711 0.150 RESID 98 (D): H 7.391 7.391 7.779 -0.388 RESID 99 (L): N 122.018 122.018 122.024 -0.006 RESID 99 (L): HA 3.945 3.945 4.287 -0.342 RESID 99 (L): C 175.802 175.802 175.445 0.357 RESID 99 (L): CA 54.285 54.285 55.444 -1.159 RESID 99 (L): CB 43.953 43.953 42.056 1.897 RESID 99 (L): H 6.973 6.973 7.943 -0.970 RESID 100 (S): HA 4.221 4.221 4.517 -0.296 RESID 100 (S): C 173.633 173.633 174.058 -0.425 RESID 100 (S): CA 57.334 57.334 58.336 -1.002 RESID 100 (S): CB 61.954 61.954 62.513 -0.559 RESID 101 (I): N 128.955 128.955 126.376 2.579 RESID 101 (I): HA 4.304 4.304 4.226 0.078 RESID 101 (I): C 174.538 174.538 174.890 -0.352 RESID 101 (I): CA 59.633 59.633 60.788 -1.155 RESID 101 (I): CB 40.729 40.729 39.605 1.123 RESID 101 (I): H 8.450 8.450 7.774 0.676 RESID 102 (R): N 124.504 124.504 122.783 1.721 RESID 102 (R): HA 4.765 4.765 4.974 -0.209 RESID 102 (R): C 175.580 175.580 175.304 0.276 RESID 102 (R): CA 54.013 54.013 54.457 -0.444 RESID 102 (R): CB 32.938 32.938 33.075 -0.137 RESID 102 (R): H 7.650 7.650 8.104 -0.454 RESID 103 (C): N 123.039 123.039 122.129 0.910 RESID 103 (C): HA 4.330 4.330 4.742 -0.412 RESID 103 (C): C 178.309 178.309 176.642 1.667 RESID 103 (C): CA 58.611 58.611 58.650 -0.039 RESID 103 (C): CB 30.803 30.803 28.018 2.785 RESID 103 (C): H 8.505 8.505 8.944 -0.439 RESID 104 (H): N 128.205 128.205 128.346 -0.141 RESID 104 (H): HA 3.988 3.988 4.397 -0.409 RESID 104 (H): C 174.578 174.578 175.976 -1.398 RESID 104 (H): CA 58.611 58.611 58.476 0.135 RESID 104 (H): CB 29.409 29.409 30.084 -0.675 RESID 104 (H): H 8.687 8.687 9.188 -0.501 RESID 105 (R): N 122.904 122.904 118.778 4.126 RESID 105 (R): HA 4.074 4.074 4.276 -0.202 RESID 105 (R): C 177.144 177.144 175.973 1.171 RESID 105 (R): CA 57.927 57.927 58.380 -0.453 RESID 105 (R): CB 30.044 30.044 31.127 -1.083 RESID 105 (R): H 8.313 8.313 7.651 0.662 RESID 106 (C): N 117.302 117.302 114.587 2.715 RESID 106 (C): HA 4.611 4.611 4.751 -0.140 RESID 106 (C): C 176.169 176.169 174.350 1.819 RESID 106 (C): CA 59.123 59.123 58.544 0.579 RESID 106 (C): CB 31.987 31.987 28.779 3.208 RESID 106 (C): H 7.774 7.774 8.027 -0.253 RESID 107 (Q): N 114.676 114.676 113.931 0.745 RESID 107 (Q): HA 3.972 3.972 3.990 -0.018 RESID 107 (Q): C 174.214 174.214 174.584 -0.370 RESID 107 (Q): CA 58.012 58.012 56.861 1.151 RESID 107 (Q): CB 25.775 25.775 25.962 -0.187 RESID 107 (Q): H 7.445 7.445 8.638 -1.193 RESID 108 (R): N 123.216 123.216 118.234 4.982 RESID 108 (R): HA 4.418 4.418 5.018 -0.600 RESID 108 (R): C 176.328 176.328 173.658 2.670 RESID 108 (R): CA 55.812 55.812 53.079 2.733 RESID 108 (R): CB 29.930 29.930 30.832 -0.902 RESID 108 (R): H 8.198 8.198 7.947 0.251 RESID 109 (P): HA 4.328 4.328 5.077 -0.749 RESID 109 (P): C 177.207 177.207 176.522 0.685 RESID 109 (P): CA 62.890 62.890 62.760 0.130 RESID 109 (P): CB 31.342 31.342 32.431 -1.089 RESID 110 (L): N 125.120 125.120 121.889 3.231 RESID 110 (L): HA 4.202 4.202 4.594 -0.392 RESID 110 (L): C 178.519 178.519 176.670 1.849 RESID 110 (L): CA 55.226 55.226 53.919 1.307 RESID 110 (L): CB 42.773 42.773 43.535 -0.762 RESID 110 (L): H 8.970 8.970 8.105 0.865 RESID 111 (G): N 110.726 110.726 108.987 1.739 RESID 111 (G): C 172.771 172.771 173.826 -1.055 RESID 111 (G): CA 44.093 44.093 43.952 0.141 RESID 111 (G): H 9.243 9.243 8.371 0.872 RESID 112 (P): HA 3.910 3.910 4.391 -0.481 RESID 112 (P): C 179.071 179.071 178.199 0.872 RESID 112 (P): CA 65.955 65.955 65.271 0.684 RESID 112 (P): CB 31.405 31.405 32.068 -0.663 RESID 113 (E): N 117.470 117.470 119.341 -1.871 RESID 113 (E): HA 3.933 3.933 4.180 -0.247 RESID 113 (E): C 179.695 179.695 178.748 0.947 RESID 113 (E): CA 59.633 59.633 59.627 0.006 RESID 113 (E): CB 27.957 27.957 28.990 -1.033 RESID 113 (E): H 8.895 8.895 8.824 0.071 RESID 114 (E): N 120.592 120.592 118.599 1.993 RESID 114 (E): HA 3.831 3.831 4.187 -0.356 RESID 114 (E): C 179.784 179.784 179.240 0.544 RESID 114 (E): CA 59.058 59.058 59.647 -0.589 RESID 114 (E): CB 31.022 31.022 29.134 1.888 RESID 114 (E): H 7.404 7.404 8.888 -1.484 RESID 115 (K): N 119.050 119.050 118.430 0.620 RESID 115 (K): HA 3.754 3.754 4.220 -0.466 RESID 115 (K): C 177.260 177.260 179.130 -1.870 RESID 115 (K): CA 60.591 60.591 59.436 1.155 RESID 115 (K): CB 32.747 32.747 32.517 0.230 RESID 115 (K): H 7.787 7.787 7.524 0.263 RESID 116 (Q): N 116.815 116.815 119.894 -3.079 RESID 116 (Q): HA 3.652 3.652 4.149 -0.497 RESID 116 (Q): C 177.326 177.326 178.444 -1.118 RESID 116 (Q): CA 57.750 57.750 58.715 -0.965 RESID 116 (Q): CB 28.325 28.325 28.203 0.122 RESID 116 (Q): H 7.999 7.999 8.274 -0.275 RESID 117 (K): N 119.290 119.290 119.304 -0.014 RESID 117 (K): HA 3.966 3.966 4.157 -0.191 RESID 117 (K): C 178.407 178.407 178.935 -0.528 RESID 117 (K): CA 59.059 59.059 58.440 0.619 RESID 117 (K): CB 32.020 32.020 32.065 -0.045 RESID 117 (K): H 7.745 7.745 8.381 -0.636 RESID 118 (L): N 117.143 117.143 119.882 -2.739 RESID 118 (L): HA 3.639 3.639 4.215 -0.576 RESID 118 (L): C 178.387 178.387 178.660 -0.273 RESID 118 (L): CA 58.993 58.993 57.873 1.120 RESID 118 (L): CB 40.814 40.814 41.795 -0.981 RESID 118 (L): H 6.946 6.946 7.514 -0.568 RESID 119 (V): N 117.817 117.817 119.510 -1.693 RESID 119 (V): HA 3.933 3.933 3.803 0.130 RESID 119 (V): C 181.923 181.923 178.735 3.188 RESID 119 (V): CA 65.189 65.189 66.282 -1.093 RESID 119 (V): CB 31.533 31.533 31.709 -0.176 RESID 119 (V): H 7.226 7.226 7.657 -0.431 RESID 120 (D): N 124.253 124.253 121.837 2.416 RESID 120 (D): HA 4.138 4.138 4.515 -0.377 RESID 120 (D): C 178.176 178.176 177.700 0.476 RESID 120 (D): CA 57.525 57.525 56.896 0.629 RESID 120 (D): CB 40.155 40.155 41.329 -1.174 RESID 120 (D): H 9.072 9.072 8.297 0.774 RESID 121 (E): N 116.083 116.083 116.643 -0.560 RESID 121 (E): HA 4.138 4.138 4.559 -0.421 RESID 121 (E): C 174.770 174.770 174.885 -0.115 RESID 121 (E): CA 55.919 55.919 55.665 0.254 RESID 121 (E): CB 29.110 29.110 30.069 -0.959 RESID 121 (E): H 7.890 7.890 7.965 -0.075 RESID 122 (K): N 116.507 116.507 118.942 -2.435 RESID 122 (K): HA 3.857 3.857 4.024 -0.167 RESID 122 (K): C 175.338 175.338 175.585 -0.247 RESID 122 (K): CA 56.862 56.862 57.429 -0.567 RESID 122 (K): CB 28.704 28.704 30.678 -1.974 RESID 122 (K): H 7.773 7.773 7.550 0.223 RESID 123 (K): N 117.470 117.470 119.861 -2.391 RESID 123 (K): HA 4.343 4.343 4.492 -0.149 RESID 123 (K): C 175.043 175.043 175.560 -0.517 RESID 123 (K): CA 53.438 53.438 54.836 -1.398 RESID 123 (K): CB 33.321 33.321 34.386 -1.065 RESID 123 (K): H 8.313 8.313 8.617 -0.304 RESID 124 (R): N 117.335 117.335 117.748 -0.413 RESID 124 (R): HA 3.910 3.910 4.635 -0.725 RESID 124 (R): C 174.585 174.585 175.572 -0.987 RESID 124 (R): CA 55.658 55.658 54.933 0.725 RESID 124 (R): CB 31.791 31.791 32.961 -1.170 RESID 124 (R): H 7.808 7.808 8.013 -0.205 RESID 125 (F): N 118.241 118.241 119.873 -1.632 RESID 125 (F): HA 4.522 4.522 4.858 -0.336 RESID 125 (F): C 175.775 175.775 175.334 0.441 RESID 125 (F): CA 57.206 57.206 57.351 -0.145 RESID 125 (F): CB 41.560 41.560 41.228 0.332 RESID 125 (F): H 8.751 8.751 8.997 -0.246 RESID 126 (H): N 118.530 118.530 121.218 -2.688 RESID 126 (H): HA 5.353 5.353 5.277 0.076 RESID 126 (H): C 175.729 175.729 173.591 2.138 RESID 126 (H): CA 54.907 54.907 54.630 0.277 RESID 126 (H): CB 33.130 33.130 32.084 1.046 RESID 126 (H): H 8.361 8.361 9.424 -1.063 RESID 127 (E): N 131.788 131.788 128.386 3.402 RESID 127 (E): HA 3.882 3.882 4.313 -0.431 RESID 127 (E): C 174.793 174.793 175.255 -0.462 RESID 127 (E): CA 55.035 55.035 55.292 -0.257 RESID 127 (E): CB 29.170 29.170 30.306 -1.136 RESID 127 (E): H 8.758 8.758 8.650 0.108 RESID 128 (I): N 128.184 128.184 118.816 9.368 RESID 128 (I): HA 3.985 3.985 4.503 -0.518 RESID 128 (I): C 175.891 175.891 175.118 0.773 RESID 128 (I): CA 60.463 60.463 59.717 0.746 RESID 128 (I): CB 40.488 40.488 40.541 -0.053 RESID 128 (I): H 8.703 8.703 8.773 -0.070 RESID 129 (A): N 132.539 132.539 128.327 4.212 RESID 129 (A): HA 3.678 3.678 3.921 -0.243 RESID 129 (A): C 177.344 177.344 177.864 -0.520 RESID 129 (A): CA 52.736 52.736 53.177 -0.441 RESID 129 (A): CB 16.845 16.845 17.589 -0.744 RESID 129 (A): H 9.154 9.154 8.821 0.333 RESID 130 (G): N 102.343 102.343 103.700 -1.357 RESID 130 (G): C 173.476 173.476 173.810 -0.334 RESID 130 (G): CA 45.326 45.326 44.757 0.569 RESID 130 (G): H 8.300 8.300 8.405 -0.105 RESID 131 (R): N 119.821 119.821 121.311 -1.490 RESID 131 (R): HA 4.407 4.407 4.578 -0.171 RESID 131 (R): C 174.194 174.194 174.956 -0.762 RESID 131 (R): CA 53.757 53.757 54.420 -0.663 RESID 131 (R): CB 32.641 32.641 32.300 0.341 RESID 131 (R): H 7.432 7.432 7.865 -0.433 RESID 132 (W): N 121.613 121.613 125.337 -3.724 RESID 132 (W): HA 4.660 4.660 4.771 -0.111 RESID 132 (W): C 177.066 177.066 176.203 0.863 RESID 132 (W): CA 58.036 58.036 57.584 0.452 RESID 132 (W): CB 30.384 30.384 30.799 -0.414 RESID 132 (W): H 8.792 8.792 8.728 0.064 RESID 133 (T): N 113.385 113.385 115.776 -2.391 RESID 133 (T): HA 5.672 5.672 5.705 -0.033 RESID 133 (T): C 174.072 174.072 174.152 -0.080 RESID 133 (T): CA 60.366 60.366 61.214 -0.848 RESID 133 (T): CB 74.228 74.228 72.912 1.316 RESID 133 (T): H 8.717 8.717 8.096 0.621 RESID 134 (G): N 106.120 106.120 110.185 -4.065 RESID 134 (G): C 171.492 171.492 171.179 0.313 RESID 134 (G): CA 44.672 44.672 45.007 -0.335 RESID 134 (G): H 7.801 7.801 8.974 -1.173 RESID 135 (Q): N 121.960 121.960 119.277 2.683 RESID 135 (Q): HA 5.323 5.323 4.688 0.635 RESID 135 (Q): C 174.127 174.127 174.719 -0.592 RESID 135 (Q): CA 55.226 55.226 53.944 1.282 RESID 135 (Q): CB 31.852 31.852 31.506 0.346 RESID 135 (Q): H 6.666 6.666 8.263 -1.597 RESID 136 (C): N 127.144 127.144 121.796 5.348 RESID 136 (C): HA 4.392 4.392 4.806 -0.414 RESID 136 (C): C 174.515 174.515 176.013 -1.498 RESID 136 (C): CA 58.044 58.044 57.151 0.893 RESID 136 (C): CB 30.910 30.910 28.730 2.180 RESID 136 (C): H 9.059 9.059 8.435 0.624 RESID 137 (A): N 120.727 120.727 127.644 -6.917 RESID 137 (A): HA 4.046 4.046 4.087 -0.041 RESID 137 (A): C 180.471 180.471 179.092 1.379 RESID 137 (A): CA 55.263 55.263 55.389 -0.126 RESID 137 (A): CB 18.824 18.824 18.438 0.386 RESID 137 (A): H 9.421 9.421 9.118 0.303 RESID 138 (N): N 118.029 118.029 117.378 0.651 RESID 138 (N): HA 4.350 4.350 4.474 -0.124 RESID 138 (N): C 177.697 177.697 177.390 0.307 RESID 138 (N): CA 55.929 55.929 56.661 -0.732 RESID 138 (N): CB 39.005 39.005 38.165 0.840 RESID 138 (N): H 8.402 8.402 8.778 -0.376 RESID 139 (C): N 124.099 124.099 115.692 8.407 RESID 139 (C): HA 3.806 3.806 4.726 -0.920 RESID 139 (C): C 176.922 176.922 176.677 0.245 RESID 139 (C): CA 63.337 63.337 59.744 3.593 RESID 139 (C): CB 29.362 29.362 26.548 2.814 RESID 139 (C): H 8.566 8.566 7.922 0.644 RESID 140 (W): N 121.992 121.992 123.132 -1.140 RESID 140 (W): HA 4.074 4.074 4.473 -0.399 RESID 140 (W): C 177.459 177.459 178.691 -1.232 RESID 140 (W): CA 58.734 58.734 59.526 -0.792 RESID 140 (W): CB 29.268 29.268 29.324 -0.056 RESID 140 (W): H 8.089 8.089 8.218 -0.129 RESID 141 (Q): N 119.840 119.840 121.401 -1.561 RESID 141 (Q): HA 3.806 3.806 3.799 0.007 RESID 141 (Q): C 176.723 176.723 178.482 -1.759 RESID 141 (Q): CA 57.206 57.206 58.857 -1.651 RESID 141 (Q): CB 28.640 28.640 28.299 0.341 RESID 141 (Q): H 7.890 7.890 8.833 -0.943 RESID 142 (R): N 120.052 120.052 118.397 1.655 RESID 142 (R): HA 3.972 3.972 4.190 -0.218 RESID 142 (R): C 177.244 177.244 176.763 0.481 RESID 142 (R): CA 57.270 57.270 58.175 -0.905 RESID 142 (R): CB 30.257 30.257 30.437 -0.180 RESID 142 (R): H 7.801 7.801 7.774 0.027 RESID 143 (T): N 113.500 113.500 113.520 -0.020 RESID 143 (T): HA 4.037 4.037 4.559 -0.522 RESID 143 (T): C 174.825 174.825 174.135 0.690 RESID 143 (T): CA 62.851 62.851 61.964 0.887 RESID 143 (T): CB 69.717 69.717 69.638 0.080 RESID 143 (T): H 7.821 7.821 7.755 0.066 RESID 144 (R): N 122.846 122.846 120.983 1.863 RESID 144 (R): HA 4.005 4.005 4.425 -0.420 RESID 144 (R): C 176.534 176.534 175.905 0.629 RESID 144 (R): CA 56.504 56.504 53.510 2.994 RESID 144 (R): CB 30.320 30.320 29.167 1.153 RESID 144 (R): H 7.931 7.931 7.526 0.405 RESID 145 (Q): N 121.054 121.054 120.882 0.172 RESID 145 (Q): HA 4.010 4.010 4.265 -0.255 RESID 145 (Q): C 176.146 176.146 176.225 -0.079 RESID 145 (Q): CA 56.057 56.057 55.481 0.576 RESID 145 (Q): CB 29.170 29.170 29.456 -0.286 RESID 145 (Q): H 8.177 8.177 7.839 0.338 RESID 146 (R): N 121.748 121.748 122.809 -1.061 RESID 146 (R): HA 3.976 3.976 4.294 -0.318 RESID 146 (R): C 176.046 176.046 175.622 0.424 RESID 146 (R): CA 56.312 56.312 55.766 0.546 RESID 146 (R): CB 30.511 30.511 27.623 2.888 RESID 146 (R): H 8.197 8.197 8.486 -0.289 RESID 147 (N): N 119.204 119.204 120.843 -1.639 RESID 147 (N): HA 4.451 4.451 4.820 -0.369 RESID 147 (N): C 175.207 175.207 173.814 1.393 RESID 147 (N): CA 53.247 53.247 51.981 1.266 RESID 147 (N): CB 38.558 38.558 41.051 -2.493 RESID 147 (N): H 8.313 8.313 8.192 0.121 RESID 148 (E): N 120.919 120.919 122.289 -1.370 RESID 148 (E): HA 4.087 4.087 4.404 -0.317 RESID 148 (E): C 176.534 176.534 175.874 0.660 RESID 148 (E): CA 56.759 56.759 56.661 0.098 RESID 148 (E): CB 30.128 30.128 30.345 -0.217 RESID 148 (E): H 8.252 8.252 8.705 -0.453 RESID 149 (T): N 114.946 114.946 122.285 -7.339 RESID 149 (T): HA 4.052 4.052 4.526 -0.474 RESID 149 (T): C 174.203 174.203 173.076 1.127 RESID 149 (T): CA 62.066 62.066 62.130 -0.064 RESID 149 (T): CB 69.651 69.651 69.156 0.495 RESID 149 (T): H 8.033 8.033 8.295 -0.262 RESID 150 (Q): N 123.810 123.810 124.174 -0.364 RESID 150 (Q): HA 4.151 4.151 4.626 -0.475 RESID 150 (Q): C 174.893 174.893 174.298 0.595 RESID 150 (Q): CA 55.801 55.801 55.531 0.270 RESID 150 (Q): CB 29.362 29.362 29.096 0.266 RESID 150 (Q): H 8.231 8.231 8.700 -0.469 N HA C CA CB H RESID 79 (M): 2.535 -0.140 -0.030 0.743 -0.791 0.366 RESID 80 (S): 0.068 -0.269 0.281 -0.862 1.037 -0.036 RESID 81 (R): -6.073 -0.122 0.398 1.938 0.757 -0.053 RESID 82 (S): -3.256 -0.446 0.255 0.267 0.492 -0.549 RESID 83 (V): -5.100 -0.116 0.731 -1.657 1.474 -0.030 RESID 84 (Y): 1.406 -0.178 0.060 -0.124 -0.491 0.526 RESID 85 (G): 0.833 ----- -1.324 0.262 ----- 1.268 RESID 86 (T): -6.309 -0.378 1.032 -1.049 -0.382 -0.207 RESID 87 (T): 1.274 -0.360 -0.807 -1.250 -0.170 -1.220 RESID 88 (L): 0.856 -0.500 0.588 -0.865 -0.373 -0.132 RESID 89 (E): 0.965 -0.258 0.139 0.167 -0.133 -0.364 RESID 90 (A): 0.097 -0.357 1.655 0.274 -0.806 -0.355 RESID 91 (I): -1.281 -0.301 0.522 0.217 0.923 0.040 RESID 92 (T): -4.508 -0.393 0.448 -0.899 1.628 -0.579 RESID 93 (K): -1.428 -0.516 0.220 -0.277 -2.388 -0.014 RESID 94 (K): 0.042 -0.289 -1.627 -0.081 1.483 0.125 RESID 95 (S): -6.764 -0.374 0.811 -0.736 0.196 -0.908 RESID 96 (L): -0.228 -0.377 0.659 -0.573 0.324 0.637 RESID 97 (Y): -3.767 -0.416 -1.764 -1.476 -1.282 -0.020 RESID 98 (D): -1.913 -0.041 0.143 -0.803 0.150 -0.388 RESID 99 (L): -0.006 -0.342 0.357 -1.159 1.897 -0.970 RESID 100 (S): ----- -0.296 -0.425 -1.002 -0.559 ----- RESID 101 (I): 2.579 0.078 -0.352 -1.155 1.123 0.676 RESID 102 (R): 1.721 -0.209 0.276 -0.444 -0.137 -0.454 RESID 103 (C): 0.910 -0.412 1.667 -0.039 2.785 -0.439 RESID 104 (H): -0.141 -0.409 -1.398 0.135 -0.675 -0.501 RESID 105 (R): 4.126 -0.202 1.171 -0.453 -1.083 0.662 RESID 106 (C): 2.715 -0.140 1.819 0.579 3.208 -0.253 RESID 107 (Q): 0.745 -0.018 -0.370 1.151 -0.187 -1.193 RESID 108 (R): 4.982 -0.600 2.670 2.733 -0.902 0.251 RESID 109 (P): ----- -0.749 0.685 0.130 -1.089 ----- RESID 110 (L): 3.231 -0.392 1.849 1.307 -0.762 0.865 RESID 111 (G): 1.739 ----- -1.055 0.141 ----- 0.872 RESID 112 (P): ----- -0.481 0.872 0.684 -0.663 ----- RESID 113 (E): -1.871 -0.247 0.947 0.006 -1.033 0.071 RESID 114 (E): 1.993 -0.356 0.544 -0.589 1.888 -1.484 RESID 115 (K): 0.620 -0.466 -1.870 1.155 0.230 0.263 RESID 116 (Q): -3.079 -0.497 -1.118 -0.965 0.122 -0.275 RESID 117 (K): -0.014 -0.191 -0.528 0.619 -0.045 -0.636 RESID 118 (L): -2.739 -0.576 -0.273 1.120 -0.981 -0.568 RESID 119 (V): -1.693 0.130 3.188 -1.093 -0.176 -0.431 RESID 120 (D): 2.416 -0.377 0.476 0.629 -1.174 0.774 RESID 121 (E): -0.560 -0.421 -0.115 0.254 -0.959 -0.075 RESID 122 (K): -2.435 -0.167 -0.247 -0.567 -1.974 0.223 RESID 123 (K): -2.391 -0.149 -0.517 -1.398 -1.065 -0.304 RESID 124 (R): -0.413 -0.725 -0.987 0.725 -1.170 -0.205 RESID 125 (F): -1.632 -0.336 0.441 -0.145 0.332 -0.246 RESID 126 (H): -2.688 0.076 2.138 0.277 1.046 -1.063 RESID 127 (E): 3.402 -0.431 -0.462 -0.257 -1.136 0.108 RESID 128 (I): 9.368 -0.518 0.773 0.746 -0.053 -0.070 RESID 129 (A): 4.212 -0.243 -0.520 -0.441 -0.744 0.333 RESID 130 (G): -1.357 ----- -0.334 0.569 ----- -0.105 RESID 131 (R): -1.490 -0.171 -0.762 -0.663 0.341 -0.433 RESID 132 (W): -3.724 -0.111 0.863 0.452 -0.414 0.064 RESID 133 (T): -2.391 -0.033 -0.080 -0.848 1.316 0.621 RESID 134 (G): -4.065 ----- 0.313 -0.335 ----- -1.173 RESID 135 (Q): 2.683 0.635 -0.592 1.282 0.346 -1.597 RESID 136 (C): 5.348 -0.414 -1.498 0.893 2.180 0.624 RESID 137 (A): -6.917 -0.041 1.379 -0.126 0.386 0.303 RESID 138 (N): 0.651 -0.124 0.307 -0.732 0.840 -0.376 RESID 139 (C): 8.407 -0.920 0.245 3.593 2.814 0.644 RESID 140 (W): -1.140 -0.399 -1.232 -0.792 -0.056 -0.129 RESID 141 (Q): -1.561 0.007 -1.759 -1.651 0.341 -0.943 RESID 142 (R): 1.655 -0.218 0.481 -0.905 -0.180 0.027 RESID 143 (T): -0.020 -0.522 0.690 0.887 0.080 0.066 RESID 144 (R): 1.863 -0.420 0.629 2.994 1.153 0.405 RESID 145 (Q): 0.172 -0.255 -0.079 0.576 -0.286 0.338 RESID 146 (R): -1.061 -0.318 0.424 0.546 2.888 -0.289 RESID 147 (N): -1.639 -0.369 1.393 1.266 -2.493 0.121 RESID 148 (E): -1.370 -0.317 0.660 0.098 -0.217 -0.453 RESID 149 (T): -7.339 -0.474 1.127 -0.064 0.495 -0.262 RESID 150 (Q): -0.364 -0.475 0.595 0.270 0.266 -0.469 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 69 Average Difference: 0.306 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 77 Average Difference: 0.288 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 73 Average Difference: -0.205 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 73 Average Difference: -0.058 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 69 Average Difference: -0.113 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 69 Average Difference: 0.130 +/- 0.581 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.594 -0.247 RESID 78 (H): C 175.140 175.140 175.433 -0.293 RESID 78 (H): CA 56.358 56.358 56.581 -0.223 RESID 78 (H): CB 30.889 30.889 29.971 0.918 RESID 79 (M): N 122.047 122.047 120.214 1.833 RESID 79 (M): HA 4.344 4.344 4.523 -0.179 RESID 79 (M): C 175.632 175.632 174.753 0.879 RESID 79 (M): CA 55.001 55.001 54.791 0.210 RESID 79 (M): CB 32.569 32.569 33.923 -1.354 RESID 79 (M): H 8.080 8.080 7.469 0.611 RESID 80 (S): N 118.202 118.202 120.917 -2.715 RESID 80 (S): HA 4.176 4.176 4.619 -0.443 RESID 80 (S): C 174.383 174.383 173.890 0.493 RESID 80 (S): CA 58.292 58.292 59.436 -1.144 RESID 80 (S): CB 63.528 63.528 62.867 0.661 RESID 80 (S): H 8.382 8.382 8.550 -0.168 RESID 81 (R): N 121.228 121.228 126.674 -5.446 RESID 81 (R): HA 4.327 4.327 4.476 -0.149 RESID 81 (R): C 175.037 175.037 174.160 0.877 RESID 81 (R): CA 56.631 56.631 54.922 1.709 RESID 81 (R): CB 33.641 33.641 34.673 -1.032 RESID 81 (R): H 7.978 7.978 8.137 -0.159 RESID 82 (S): N 118.087 118.087 119.210 -1.123 RESID 82 (S): HA 5.417 5.417 6.006 -0.589 RESID 82 (S): C 174.388 174.388 174.015 0.373 RESID 82 (S): CA 57.461 57.461 56.910 0.551 RESID 82 (S): CB 64.295 64.295 64.431 -0.136 RESID 82 (S): H 8.272 8.272 8.609 -0.337 RESID 83 (V): N 115.639 115.639 120.807 -5.168 RESID 83 (V): HA 4.662 4.662 5.004 -0.342 RESID 83 (V): C 174.683 174.683 173.930 0.753 RESID 83 (V): CA 58.077 58.077 59.535 -1.458 RESID 83 (V): CB 36.499 36.499 35.087 1.412 RESID 83 (V): H 8.765 8.765 8.438 0.327 RESID 84 (Y): N 119.744 119.744 120.240 -0.496 RESID 84 (Y): HA 4.752 4.752 4.762 -0.010 RESID 84 (Y): C 178.164 178.164 177.670 0.494 RESID 84 (Y): CA 58.228 58.228 58.362 -0.134 RESID 84 (Y): CB 38.941 38.941 40.696 -1.755 RESID 84 (Y): H 8.382 8.382 8.080 0.302 RESID 85 (G): N 110.032 110.032 110.786 -0.754 RESID 85 (G): C 174.644 174.644 175.489 -0.845 RESID 85 (G): CA 48.393 48.393 47.886 0.507 RESID 85 (G): H 10.672 10.672 8.364 2.308 RESID 86 (T): N 111.381 111.381 117.604 -6.223 RESID 86 (T): HA 3.910 3.910 4.285 -0.375 RESID 86 (T): C 177.451 177.451 176.421 1.030 RESID 86 (T): CA 64.747 64.747 65.860 -1.113 RESID 86 (T): CB 68.016 68.016 68.497 -0.481 RESID 86 (T): H 8.074 8.074 8.284 -0.210 RESID 87 (T): N 120.650 120.650 119.363 1.287 RESID 87 (T): HA 3.831 3.831 4.209 -0.378 RESID 87 (T): C 175.137 175.137 175.912 -0.775 RESID 87 (T): CA 65.061 65.061 66.256 -1.195 RESID 87 (T): CB 68.510 68.510 68.698 -0.188 RESID 87 (T): H 6.919 6.919 8.146 -1.227 RESID 88 (L): N 123.348 123.348 122.632 0.716 RESID 88 (L): HA 3.223 3.223 3.668 -0.445 RESID 88 (L): C 179.473 179.473 178.965 0.508 RESID 88 (L): CA 57.525 57.525 58.336 -0.811 RESID 88 (L): CB 40.410 40.410 40.758 -0.348 RESID 88 (L): H 7.780 7.780 7.892 -0.112 RESID 89 (E): N 119.359 119.359 118.110 1.249 RESID 89 (E): HA 3.908 3.908 4.144 -0.236 RESID 89 (E): C 178.952 178.952 178.738 0.214 RESID 89 (E): CA 59.122 59.122 58.900 0.222 RESID 89 (E): CB 29.170 29.170 29.317 -0.146 RESID 89 (E): H 7.736 7.736 8.028 -0.292 RESID 90 (A): N 122.172 122.172 122.067 0.105 RESID 90 (A): HA 3.882 3.882 4.231 -0.349 RESID 90 (A): C 180.416 180.416 179.364 1.052 RESID 90 (A): CA 54.652 54.652 54.531 0.121 RESID 90 (A): CB 17.930 17.930 18.634 -0.703 RESID 90 (A): H 7.069 7.069 7.426 -0.357 RESID 91 (I): N 116.892 116.892 118.207 -1.315 RESID 91 (I): HA 3.537 3.537 3.739 -0.202 RESID 91 (I): C 178.374 178.374 178.559 -0.185 RESID 91 (I): CA 64.806 64.806 65.085 -0.280 RESID 91 (I): CB 39.261 39.261 38.231 1.030 RESID 91 (I): H 8.190 8.190 8.563 -0.373 RESID 92 (T): N 107.469 107.469 114.957 -7.488 RESID 92 (T): HA 3.857 3.857 4.186 -0.329 RESID 92 (T): C 175.415 175.415 174.462 0.953 RESID 92 (T): CA 62.826 62.826 65.104 -2.278 RESID 92 (T): CB 71.064 71.064 69.085 1.979 RESID 92 (T): H 7.500 7.500 7.990 -0.490 RESID 93 (K): N 116.931 116.931 113.773 3.158 RESID 93 (K): HA 3.588 3.588 4.096 -0.508 RESID 93 (K): C 174.891 174.891 174.911 -0.020 RESID 93 (K): CA 57.293 57.293 57.554 -0.261 RESID 93 (K): CB 28.848 28.848 31.029 -2.181 RESID 93 (K): H 7.602 7.602 7.714 -0.112 RESID 94 (K): N 118.742 118.742 118.345 0.397 RESID 94 (K): HA 4.266 4.266 4.579 -0.313 RESID 94 (K): C 174.268 174.268 175.916 -1.648 RESID 94 (K): CA 54.077 54.077 53.978 0.099 RESID 94 (K): CB 36.578 36.578 34.765 1.813 RESID 94 (K): H 7.541 7.541 7.370 0.171 RESID 95 (S): N 112.229 112.229 118.512 -6.283 RESID 95 (S): HA 4.049 4.049 4.418 -0.369 RESID 95 (S): C 176.801 176.801 175.890 0.911 RESID 95 (S): CA 56.769 56.769 57.305 -0.536 RESID 95 (S): CB 63.965 63.965 63.801 0.164 RESID 95 (S): H 8.095 8.095 8.981 -0.886 RESID 96 (L): N 125.872 125.872 125.267 0.605 RESID 96 (L): HA 3.423 3.423 3.792 -0.369 RESID 96 (L): C 178.974 178.974 178.154 0.820 RESID 96 (L): CA 57.461 57.461 57.623 -0.162 RESID 96 (L): CB 41.943 41.943 41.471 0.472 RESID 96 (L): H 9.681 9.681 9.067 0.614 RESID 97 (Y): N 115.081 115.081 118.232 -3.151 RESID 97 (Y): HA 3.614 3.614 4.118 -0.504 RESID 97 (Y): C 175.808 175.808 176.778 -0.970 RESID 97 (Y): CA 60.300 60.300 61.182 -0.882 RESID 97 (Y): CB 37.153 37.153 38.711 -1.558 RESID 97 (Y): H 7.650 7.650 7.602 0.048 RESID 98 (D): N 117.258 117.258 118.321 -1.063 RESID 98 (D): HA 4.368 4.368 4.409 -0.041 RESID 98 (D): C 176.124 176.124 176.616 -0.492 RESID 98 (D): CA 54.873 54.873 55.278 -0.405 RESID 98 (D): CB 41.861 41.861 42.301 -0.440 RESID 98 (D): H 7.391 7.391 7.635 -0.244 RESID 99 (L): N 122.018 122.018 122.803 -0.785 RESID 99 (L): HA 3.945 3.945 4.375 -0.430 RESID 99 (L): C 175.802 175.802 176.469 -0.667 RESID 99 (L): CA 54.285 54.285 54.786 -0.501 RESID 99 (L): CB 43.953 43.953 41.915 2.038 RESID 99 (L): H 6.973 6.973 7.940 -0.967 RESID 100 (S): HA 4.221 4.221 4.420 -0.199 RESID 100 (S): C 173.633 173.633 173.920 -0.287 RESID 100 (S): CA 57.334 57.334 57.466 -0.132 RESID 100 (S): CB 61.954 61.954 62.266 -0.312 RESID 101 (I): N 128.955 128.955 126.224 2.731 RESID 101 (I): HA 4.304 4.304 4.368 -0.064 RESID 101 (I): C 174.538 174.538 175.387 -0.849 RESID 101 (I): CA 59.633 59.633 61.439 -1.806 RESID 101 (I): CB 40.729 40.729 38.581 2.148 RESID 101 (I): H 8.450 8.450 7.857 0.593 RESID 102 (R): N 124.504 124.504 125.517 -1.013 RESID 102 (R): HA 4.765 4.765 5.379 -0.614 RESID 102 (R): C 175.580 175.580 175.047 0.533 RESID 102 (R): CA 54.013 54.013 53.908 0.105 RESID 102 (R): CB 32.938 32.938 33.898 -0.960 RESID 102 (R): H 7.650 7.650 7.992 -0.342 RESID 103 (C): N 123.039 123.039 120.732 2.307 RESID 103 (C): HA 4.330 4.330 5.042 -0.712 RESID 103 (C): C 178.309 178.309 177.016 1.293 RESID 103 (C): CA 58.611 58.611 57.975 0.636 RESID 103 (C): CB 30.803 30.803 27.738 3.065 RESID 103 (C): H 8.505 8.505 8.442 0.063 RESID 104 (H): N 128.205 128.205 127.120 1.085 RESID 104 (H): HA 3.988 3.988 4.301 -0.313 RESID 104 (H): C 174.578 174.578 176.655 -2.077 RESID 104 (H): CA 58.611 58.611 59.703 -1.091 RESID 104 (H): CB 29.409 29.409 29.888 -0.479 RESID 104 (H): H 8.687 8.687 9.114 -0.427 RESID 105 (R): N 122.904 122.904 118.442 4.462 RESID 105 (R): HA 4.074 4.074 4.417 -0.343 RESID 105 (R): C 177.144 177.144 176.449 0.695 RESID 105 (R): CA 57.927 57.927 57.758 0.168 RESID 105 (R): CB 30.044 30.044 31.447 -1.403 RESID 105 (R): H 8.313 8.313 7.925 0.388 RESID 106 (C): N 117.302 117.302 116.447 0.855 RESID 106 (C): HA 4.611 4.611 4.806 -0.195 RESID 106 (C): C 176.169 176.169 174.872 1.297 RESID 106 (C): CA 59.123 59.123 58.743 0.380 RESID 106 (C): CB 31.987 31.987 28.981 3.006 RESID 106 (C): H 7.774 7.774 7.601 0.173 RESID 107 (Q): N 114.676 114.676 113.708 0.968 RESID 107 (Q): HA 3.972 3.972 3.917 0.055 RESID 107 (Q): C 174.214 174.214 174.233 -0.019 RESID 107 (Q): CA 58.012 58.012 57.173 0.839 RESID 107 (Q): CB 25.775 25.775 25.901 -0.126 RESID 107 (Q): H 7.445 7.445 8.570 -1.125 RESID 108 (R): N 123.216 123.216 119.142 4.074 RESID 108 (R): HA 4.418 4.418 4.529 -0.111 RESID 108 (R): C 176.328 176.328 173.892 2.436 RESID 108 (R): CA 55.812 55.812 54.189 1.623 RESID 108 (R): CB 29.930 29.930 30.502 -0.572 RESID 108 (R): H 8.198 8.198 8.022 0.176 RESID 109 (P): HA 4.328 4.328 4.731 -0.403 RESID 109 (P): C 177.207 177.207 176.501 0.706 RESID 109 (P): CA 62.890 62.890 62.707 0.183 RESID 109 (P): CB 31.342 31.342 32.153 -0.811 RESID 110 (L): N 125.120 125.120 126.373 -1.253 RESID 110 (L): HA 4.202 4.202 4.405 -0.203 RESID 110 (L): C 178.519 178.519 177.624 0.895 RESID 110 (L): CA 55.226 55.226 55.645 -0.419 RESID 110 (L): CB 42.773 42.773 41.938 0.835 RESID 110 (L): H 8.970 8.970 8.572 0.398 RESID 111 (G): N 110.726 110.726 109.554 1.172 RESID 111 (G): C 172.771 172.771 173.681 -0.910 RESID 111 (G): CA 44.093 44.093 43.990 0.103 RESID 111 (G): H 9.243 9.243 9.154 0.089 RESID 112 (P): HA 3.910 3.910 4.259 -0.349 RESID 112 (P): C 179.071 179.071 178.510 0.561 RESID 112 (P): CA 65.955 65.955 65.284 0.671 RESID 112 (P): CB 31.405 31.405 31.997 -0.592 RESID 113 (E): N 117.470 117.470 118.771 -1.301 RESID 113 (E): HA 3.933 3.933 4.083 -0.150 RESID 113 (E): C 179.695 179.695 179.022 0.673 RESID 113 (E): CA 59.633 59.633 60.048 -0.415 RESID 113 (E): CB 27.957 27.957 28.497 -0.540 RESID 113 (E): H 8.895 8.895 8.947 -0.052 RESID 114 (E): N 120.592 120.592 119.336 1.256 RESID 114 (E): HA 3.831 3.831 4.036 -0.205 RESID 114 (E): C 179.784 179.784 178.878 0.906 RESID 114 (E): CA 59.058 59.058 59.345 -0.287 RESID 114 (E): CB 31.022 31.022 29.223 1.799 RESID 114 (E): H 7.404 7.404 8.530 -1.126 RESID 115 (K): N 119.050 119.050 119.037 0.013 RESID 115 (K): HA 3.754 3.754 4.104 -0.350 RESID 115 (K): C 177.260 177.260 179.214 -1.954 RESID 115 (K): CA 60.591 60.591 59.121 1.470 RESID 115 (K): CB 32.747 32.747 31.937 0.810 RESID 115 (K): H 7.787 7.787 8.340 -0.553 RESID 116 (Q): N 116.815 116.815 118.961 -2.146 RESID 116 (Q): HA 3.652 3.652 4.139 -0.487 RESID 116 (Q): C 177.326 177.326 178.356 -1.030 RESID 116 (Q): CA 57.750 57.750 58.855 -1.105 RESID 116 (Q): CB 28.325 28.325 28.481 -0.156 RESID 116 (Q): H 7.999 7.999 8.169 -0.170 RESID 117 (K): N 119.290 119.290 120.768 -1.478 RESID 117 (K): HA 3.966 3.966 4.247 -0.281 RESID 117 (K): C 178.407 178.407 179.279 -0.872 RESID 117 (K): CA 59.059 59.059 58.564 0.495 RESID 117 (K): CB 32.020 32.020 32.151 -0.131 RESID 117 (K): H 7.745 7.745 7.927 -0.182 RESID 118 (L): N 117.143 117.143 119.353 -2.210 RESID 118 (L): HA 3.639 3.639 3.772 -0.133 RESID 118 (L): C 178.387 178.387 178.328 0.059 RESID 118 (L): CA 58.993 58.993 57.819 1.174 RESID 118 (L): CB 40.814 40.814 41.569 -0.755 RESID 118 (L): H 6.946 6.946 7.672 -0.726 RESID 119 (V): N 117.817 117.817 119.219 -1.402 RESID 119 (V): HA 3.933 3.933 3.482 0.451 RESID 119 (V): C 181.923 181.923 177.702 4.221 RESID 119 (V): CA 65.189 65.189 66.424 -1.235 RESID 119 (V): CB 31.533 31.533 31.557 -0.024 RESID 119 (V): H 7.226 7.226 7.920 -0.694 RESID 120 (D): N 124.253 124.253 120.522 3.731 RESID 120 (D): HA 4.138 4.138 4.419 -0.281 RESID 120 (D): C 178.176 178.176 178.390 -0.214 RESID 120 (D): CA 57.525 57.525 57.487 0.038 RESID 120 (D): CB 40.155 40.155 41.127 -0.972 RESID 120 (D): H 9.072 9.072 8.314 0.758 RESID 121 (E): N 116.083 116.083 117.203 -1.120 RESID 121 (E): HA 4.138 4.138 4.439 -0.301 RESID 121 (E): C 174.770 174.770 176.008 -1.238 RESID 121 (E): CA 55.919 55.919 56.163 -0.244 RESID 121 (E): CB 29.110 29.110 30.232 -1.122 RESID 121 (E): H 7.890 7.890 8.142 -0.252 RESID 122 (K): N 116.507 116.507 114.605 1.902 RESID 122 (K): HA 3.857 3.857 3.998 -0.141 RESID 122 (K): C 175.338 175.338 175.512 -0.174 RESID 122 (K): CA 56.862 56.862 56.913 -0.051 RESID 122 (K): CB 28.704 28.704 29.851 -1.147 RESID 122 (K): H 7.773 7.773 7.921 -0.148 RESID 123 (K): N 117.470 117.470 120.935 -3.465 RESID 123 (K): HA 4.343 4.343 4.081 0.262 RESID 123 (K): C 175.043 175.043 176.380 -1.337 RESID 123 (K): CA 53.438 53.438 55.240 -1.802 RESID 123 (K): CB 33.321 33.321 31.612 1.709 RESID 123 (K): H 8.313 8.313 8.031 0.282 RESID 124 (R): N 117.335 117.335 125.579 -8.244 RESID 124 (R): HA 3.910 3.910 4.211 -0.301 RESID 124 (R): C 174.585 174.585 176.297 -1.712 RESID 124 (R): CA 55.658 55.658 57.332 -1.674 RESID 124 (R): CB 31.791 31.791 30.657 1.134 RESID 124 (R): H 7.808 7.808 7.993 -0.185 RESID 125 (F): N 118.241 118.241 120.861 -2.620 RESID 125 (F): HA 4.522 4.522 4.619 -0.097 RESID 125 (F): C 175.775 175.775 175.172 0.603 RESID 125 (F): CA 57.206 57.206 57.974 -0.768 RESID 125 (F): CB 41.560 41.560 40.718 0.843 RESID 125 (F): H 8.751 8.751 8.727 0.024 RESID 126 (H): N 118.530 118.530 119.992 -1.462 RESID 126 (H): HA 5.353 5.353 5.638 -0.285 RESID 126 (H): C 175.729 175.729 173.956 1.773 RESID 126 (H): CA 54.907 54.907 54.487 0.420 RESID 126 (H): CB 33.130 33.130 32.932 0.198 RESID 126 (H): H 8.361 8.361 9.173 -0.812 RESID 127 (E): N 131.788 131.788 128.839 2.949 RESID 127 (E): HA 3.882 3.882 4.348 -0.466 RESID 127 (E): C 174.793 174.793 175.142 -0.349 RESID 127 (E): CA 55.035 55.035 55.175 -0.140 RESID 127 (E): CB 29.170 29.170 30.218 -1.048 RESID 127 (E): H 8.758 8.758 8.665 0.093 RESID 128 (I): N 128.184 128.184 117.784 10.400 RESID 128 (I): HA 3.985 3.985 4.460 -0.475 RESID 128 (I): C 175.891 175.891 174.769 1.122 RESID 128 (I): CA 60.463 60.463 60.116 0.347 RESID 128 (I): CB 40.488 40.488 41.796 -1.308 RESID 128 (I): H 8.703 8.703 8.511 0.192 RESID 129 (A): N 132.539 132.539 126.618 5.921 RESID 129 (A): HA 3.678 3.678 4.052 -0.374 RESID 129 (A): C 177.344 177.344 177.882 -0.538 RESID 129 (A): CA 52.736 52.736 53.145 -0.409 RESID 129 (A): CB 16.845 16.845 17.354 -0.509 RESID 129 (A): H 9.154 9.154 8.662 0.492 RESID 130 (G): N 102.343 102.343 103.183 -0.840 RESID 130 (G): C 173.476 173.476 173.906 -0.430 RESID 130 (G): CA 45.326 45.326 44.891 0.435 RESID 130 (G): H 8.300 8.300 8.192 0.108 RESID 131 (R): N 119.821 119.821 119.846 -0.025 RESID 131 (R): HA 4.407 4.407 4.449 -0.042 RESID 131 (R): C 174.194 174.194 174.698 -0.504 RESID 131 (R): CA 53.757 53.757 54.338 -0.581 RESID 131 (R): CB 32.641 32.641 32.215 0.426 RESID 131 (R): H 7.432 7.432 7.696 -0.264 RESID 132 (W): N 121.613 121.613 118.757 2.856 RESID 132 (W): HA 4.660 4.660 5.261 -0.601 RESID 132 (W): C 177.066 177.066 176.697 0.369 RESID 132 (W): CA 58.036 58.036 56.686 1.350 RESID 132 (W): CB 30.384 30.384 31.594 -1.210 RESID 132 (W): H 8.792 8.792 8.614 0.178 RESID 133 (T): N 113.385 113.385 115.604 -2.219 RESID 133 (T): HA 5.672 5.672 5.249 0.423 RESID 133 (T): C 174.072 174.072 173.303 0.769 RESID 133 (T): CA 60.366 60.366 61.779 -1.413 RESID 133 (T): CB 74.228 74.228 72.250 1.978 RESID 133 (T): H 8.717 8.717 8.911 -0.194 RESID 134 (G): N 106.120 106.120 108.324 -2.204 RESID 134 (G): C 171.492 171.492 171.100 0.392 RESID 134 (G): CA 44.672 44.672 45.842 -1.170 RESID 134 (G): H 7.801 7.801 8.532 -0.731 RESID 135 (Q): N 121.960 121.960 118.879 3.081 RESID 135 (Q): HA 5.323 5.323 4.748 0.575 RESID 135 (Q): C 174.127 174.127 174.196 -0.069 RESID 135 (Q): CA 55.226 55.226 54.505 0.721 RESID 135 (Q): CB 31.852 31.852 31.357 0.495 RESID 135 (Q): H 6.666 6.666 8.409 -1.743 RESID 136 (C): N 127.144 127.144 121.113 6.031 RESID 136 (C): HA 4.392 4.392 4.643 -0.251 RESID 136 (C): C 174.515 174.515 176.416 -1.901 RESID 136 (C): CA 58.044 58.044 56.862 1.182 RESID 136 (C): CB 30.910 30.910 29.129 1.781 RESID 136 (C): H 9.059 9.059 8.652 0.407 RESID 137 (A): N 120.727 120.727 126.880 -6.153 RESID 137 (A): HA 4.046 4.046 4.250 -0.204 RESID 137 (A): C 180.471 180.471 178.886 1.585 RESID 137 (A): CA 55.263 55.263 55.241 0.022 RESID 137 (A): CB 18.824 18.824 18.968 -0.144 RESID 137 (A): H 9.421 9.421 8.826 0.595 RESID 138 (N): N 118.029 118.029 116.484 1.545 RESID 138 (N): HA 4.350 4.350 4.395 -0.045 RESID 138 (N): C 177.697 177.697 176.511 1.186 RESID 138 (N): CA 55.929 55.929 56.454 -0.525 RESID 138 (N): CB 39.005 39.005 38.676 0.329 RESID 138 (N): H 8.402 8.402 8.165 0.237 RESID 139 (C): N 124.099 124.099 117.175 6.924 RESID 139 (C): HA 3.806 3.806 4.562 -0.756 RESID 139 (C): C 176.922 176.922 177.363 -0.441 RESID 139 (C): CA 63.337 63.337 60.842 2.495 RESID 139 (C): CB 29.362 29.362 27.140 2.223 RESID 139 (C): H 8.566 8.566 7.831 0.735 RESID 140 (W): N 121.992 121.992 122.724 -0.732 RESID 140 (W): HA 4.074 4.074 4.355 -0.281 RESID 140 (W): C 177.459 177.459 178.414 -0.955 RESID 140 (W): CA 58.734 58.734 60.072 -1.338 RESID 140 (W): CB 29.268 29.268 29.118 0.150 RESID 140 (W): H 8.089 8.089 9.014 -0.925 RESID 141 (Q): N 119.840 119.840 118.785 1.055 RESID 141 (Q): HA 3.806 3.806 3.731 0.075 RESID 141 (Q): C 176.723 176.723 178.297 -1.574 RESID 141 (Q): CA 57.206 57.206 57.779 -0.573 RESID 141 (Q): CB 28.640 28.640 28.222 0.418 RESID 141 (Q): H 7.890 7.890 8.507 -0.617 RESID 142 (R): N 120.052 120.052 117.816 2.236 RESID 142 (R): HA 3.972 3.972 4.306 -0.334 RESID 142 (R): C 177.244 177.244 176.913 0.331 RESID 142 (R): CA 57.270 57.270 56.395 0.875 RESID 142 (R): CB 30.257 30.257 29.987 0.270 RESID 142 (R): H 7.801 7.801 7.705 0.096 RESID 143 (T): N 113.500 113.500 114.625 -1.125 RESID 143 (T): HA 4.037 4.037 4.442 -0.405 RESID 143 (T): C 174.825 174.825 173.754 1.071 RESID 143 (T): CA 62.851 62.851 62.084 0.767 RESID 143 (T): CB 69.717 69.717 69.439 0.278 RESID 143 (T): H 7.821 7.821 7.788 0.033 RESID 144 (R): N 122.846 122.846 119.516 3.330 RESID 144 (R): HA 4.005 4.005 4.537 -0.532 RESID 144 (R): C 176.534 176.534 175.454 1.080 RESID 144 (R): CA 56.504 56.504 52.766 3.738 RESID 144 (R): CB 30.320 30.320 31.384 -1.064 RESID 144 (R): H 7.931 7.931 7.240 0.691 RESID 145 (Q): N 121.054 121.054 121.612 -0.558 RESID 145 (Q): HA 4.010 4.010 4.287 -0.277 RESID 145 (Q): C 176.146 176.146 175.347 0.799 RESID 145 (Q): CA 56.057 56.057 56.055 0.002 RESID 145 (Q): CB 29.170 29.170 27.855 1.315 RESID 145 (Q): H 8.177 8.177 8.459 -0.282 RESID 146 (R): N 121.748 121.748 126.039 -4.291 RESID 146 (R): HA 3.976 3.976 4.445 -0.469 RESID 146 (R): C 176.046 176.046 174.496 1.550 RESID 146 (R): CA 56.312 56.312 55.723 0.589 RESID 146 (R): CB 30.511 30.511 31.978 -1.467 RESID 146 (R): H 8.197 8.197 7.926 0.271 RESID 147 (N): N 119.204 119.204 122.519 -3.315 RESID 147 (N): HA 4.451 4.451 4.751 -0.300 RESID 147 (N): C 175.207 175.207 174.682 0.525 RESID 147 (N): CA 53.247 53.247 53.307 -0.060 RESID 147 (N): CB 38.558 38.558 38.828 -0.270 RESID 147 (N): H 8.313 8.313 8.717 -0.404 RESID 148 (E): N 120.919 120.919 124.559 -3.640 RESID 148 (E): HA 4.087 4.087 4.485 -0.398 RESID 148 (E): C 176.534 176.534 175.440 1.094 RESID 148 (E): CA 56.759 56.759 56.064 0.695 RESID 148 (E): CB 30.128 30.128 31.814 -1.687 RESID 148 (E): H 8.252 8.252 8.505 -0.253 RESID 149 (T): N 114.946 114.946 121.817 -6.871 RESID 149 (T): HA 4.052 4.052 4.405 -0.353 RESID 149 (T): C 174.203 174.203 174.520 -0.317 RESID 149 (T): CA 62.066 62.066 62.673 -0.607 RESID 149 (T): CB 69.651 69.651 68.681 0.970 RESID 149 (T): H 8.033 8.033 8.659 -0.626 RESID 150 (Q): N 123.810 123.810 125.682 -1.872 RESID 150 (Q): HA 4.151 4.151 4.769 -0.618 RESID 150 (Q): C 174.893 174.893 174.799 0.094 RESID 150 (Q): CA 55.801 55.801 55.061 0.740 RESID 150 (Q): CB 29.362 29.362 31.226 -1.864 RESID 150 (Q): H 8.231 8.231 8.578 -0.347 N HA C CA CB H RESID 79 (M): 1.833 -0.179 0.879 0.210 -1.354 0.611 RESID 80 (S): -2.715 -0.443 0.493 -1.144 0.661 -0.168 RESID 81 (R): -5.446 -0.149 0.877 1.709 -1.032 -0.159 RESID 82 (S): -1.123 -0.589 0.373 0.551 -0.136 -0.337 RESID 83 (V): -5.168 -0.342 0.753 -1.458 1.412 0.327 RESID 84 (Y): -0.496 -0.010 0.494 -0.134 -1.755 0.302 RESID 85 (G): -0.754 ----- -0.845 0.507 ----- 2.308 RESID 86 (T): -6.223 -0.375 1.030 -1.113 -0.481 -0.210 RESID 87 (T): 1.287 -0.378 -0.775 -1.195 -0.188 -1.227 RESID 88 (L): 0.716 -0.445 0.508 -0.811 -0.348 -0.112 RESID 89 (E): 1.249 -0.236 0.214 0.222 -0.146 -0.292 RESID 90 (A): 0.105 -0.349 1.052 0.121 -0.703 -0.357 RESID 91 (I): -1.315 -0.202 -0.185 -0.280 1.030 -0.373 RESID 92 (T): -7.488 -0.329 0.953 -2.278 1.979 -0.490 RESID 93 (K): 3.158 -0.508 -0.020 -0.261 -2.181 -0.112 RESID 94 (K): 0.397 -0.313 -1.648 0.099 1.813 0.171 RESID 95 (S): -6.283 -0.369 0.911 -0.536 0.164 -0.886 RESID 96 (L): 0.605 -0.369 0.820 -0.162 0.472 0.614 RESID 97 (Y): -3.151 -0.504 -0.970 -0.882 -1.558 0.048 RESID 98 (D): -1.063 -0.041 -0.492 -0.405 -0.440 -0.244 RESID 99 (L): -0.785 -0.430 -0.667 -0.501 2.038 -0.967 RESID 100 (S): ----- -0.199 -0.287 -0.132 -0.312 ----- RESID 101 (I): 2.731 -0.064 -0.849 -1.806 2.148 0.593 RESID 102 (R): -1.013 -0.614 0.533 0.105 -0.960 -0.342 RESID 103 (C): 2.307 -0.712 1.293 0.636 3.065 0.063 RESID 104 (H): 1.085 -0.313 -2.077 -1.091 -0.479 -0.427 RESID 105 (R): 4.462 -0.343 0.695 0.168 -1.403 0.388 RESID 106 (C): 0.855 -0.195 1.297 0.380 3.006 0.173 RESID 107 (Q): 0.968 0.055 -0.019 0.839 -0.126 -1.125 RESID 108 (R): 4.074 -0.111 2.436 1.623 -0.572 0.176 RESID 109 (P): ----- -0.403 0.706 0.183 -0.811 ----- RESID 110 (L): -1.253 -0.203 0.895 -0.419 0.835 0.398 RESID 111 (G): 1.172 ----- -0.910 0.103 ----- 0.089 RESID 112 (P): ----- -0.349 0.561 0.671 -0.592 ----- RESID 113 (E): -1.301 -0.150 0.673 -0.415 -0.540 -0.052 RESID 114 (E): 1.256 -0.205 0.906 -0.287 1.799 -1.126 RESID 115 (K): 0.013 -0.350 -1.954 1.470 0.810 -0.553 RESID 116 (Q): -2.146 -0.487 -1.030 -1.105 -0.156 -0.170 RESID 117 (K): -1.478 -0.281 -0.872 0.495 -0.131 -0.182 RESID 118 (L): -2.210 -0.133 0.059 1.174 -0.755 -0.726 RESID 119 (V): -1.402 0.451 4.221 -1.235 -0.024 -0.694 RESID 120 (D): 3.731 -0.281 -0.214 0.038 -0.972 0.758 RESID 121 (E): -1.120 -0.301 -1.238 -0.244 -1.122 -0.252 RESID 122 (K): 1.902 -0.141 -0.174 -0.051 -1.147 -0.148 RESID 123 (K): -3.465 0.262 -1.337 -1.802 1.709 0.282 RESID 124 (R): -8.244 -0.301 -1.712 -1.674 1.134 -0.185 RESID 125 (F): -2.620 -0.097 0.603 -0.768 0.843 0.024 RESID 126 (H): -1.462 -0.285 1.773 0.420 0.198 -0.812 RESID 127 (E): 2.949 -0.466 -0.349 -0.140 -1.048 0.093 RESID 128 (I): 10.400 -0.475 1.122 0.347 -1.308 0.192 RESID 129 (A): 5.921 -0.374 -0.538 -0.409 -0.509 0.492 RESID 130 (G): -0.840 ----- -0.430 0.435 ----- 0.108 RESID 131 (R): -0.025 -0.042 -0.504 -0.581 0.426 -0.264 RESID 132 (W): 2.856 -0.601 0.369 1.350 -1.210 0.178 RESID 133 (T): -2.219 0.423 0.769 -1.413 1.978 -0.194 RESID 134 (G): -2.204 ----- 0.392 -1.170 ----- -0.731 RESID 135 (Q): 3.081 0.575 -0.069 0.721 0.495 -1.743 RESID 136 (C): 6.031 -0.251 -1.901 1.182 1.781 0.407 RESID 137 (A): -6.153 -0.204 1.585 0.022 -0.144 0.595 RESID 138 (N): 1.545 -0.045 1.186 -0.525 0.329 0.237 RESID 139 (C): 6.924 -0.756 -0.441 2.495 2.223 0.735 RESID 140 (W): -0.732 -0.281 -0.955 -1.338 0.150 -0.925 RESID 141 (Q): 1.055 0.075 -1.574 -0.573 0.418 -0.617 RESID 142 (R): 2.236 -0.334 0.331 0.875 0.270 0.096 RESID 143 (T): -1.125 -0.405 1.071 0.767 0.278 0.033 RESID 144 (R): 3.330 -0.532 1.080 3.738 -1.064 0.691 RESID 145 (Q): -0.558 -0.277 0.799 0.002 1.315 -0.282 RESID 146 (R): -4.291 -0.469 1.550 0.589 -1.467 0.271 RESID 147 (N): -3.315 -0.300 0.525 -0.060 -0.270 -0.404 RESID 148 (E): -3.640 -0.398 1.094 0.695 -1.687 -0.253 RESID 149 (T): -6.871 -0.353 -0.317 -0.607 0.970 -0.626 RESID 150 (Q): -1.872 -0.618 0.094 0.740 -1.864 -0.347 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 69 Average Difference: 0.338 +/- 3.475 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 77 Average Difference: 0.243 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 73 Average Difference: -0.169 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 73 Average Difference: 0.049 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 69 Average Difference: -0.082 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 69 Average Difference: 0.111 +/- 0.590 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.672 -0.325 RESID 78 (H): C 175.140 175.140 173.658 1.482 RESID 78 (H): CA 56.358 56.358 55.063 1.295 RESID 78 (H): CB 30.889 30.889 31.488 -0.599 RESID 79 (M): N 122.047 122.047 124.259 -2.212 RESID 79 (M): HA 4.344 4.344 4.615 -0.271 RESID 79 (M): C 175.632 175.632 175.107 0.525 RESID 79 (M): CA 55.001 55.001 54.302 0.699 RESID 79 (M): CB 32.569 32.569 33.971 -1.402 RESID 79 (M): H 8.080 8.080 8.583 -0.503 RESID 80 (S): N 118.202 118.202 122.706 -4.504 RESID 80 (S): HA 4.176 4.176 5.256 -1.080 RESID 80 (S): C 174.383 174.383 174.260 0.123 RESID 80 (S): CA 58.292 58.292 57.012 1.280 RESID 80 (S): CB 63.528 63.528 63.659 -0.131 RESID 80 (S): H 8.382 8.382 8.757 -0.375 RESID 81 (R): N 121.228 121.228 126.869 -5.641 RESID 81 (R): HA 4.327 4.327 4.504 -0.177 RESID 81 (R): C 175.037 175.037 174.926 0.111 RESID 81 (R): CA 56.631 56.631 54.072 2.559 RESID 81 (R): CB 33.641 33.641 31.895 1.746 RESID 81 (R): H 7.978 7.978 8.310 -0.332 RESID 82 (S): N 118.087 118.087 119.709 -1.622 RESID 82 (S): HA 5.417 5.417 5.743 -0.326 RESID 82 (S): C 174.388 174.388 173.745 0.643 RESID 82 (S): CA 57.461 57.461 57.101 0.360 RESID 82 (S): CB 64.295 64.295 64.179 0.116 RESID 82 (S): H 8.272 8.272 8.742 -0.470 RESID 83 (V): N 115.639 115.639 120.507 -4.868 RESID 83 (V): HA 4.662 4.662 4.342 0.320 RESID 83 (V): C 174.683 174.683 173.436 1.247 RESID 83 (V): CA 58.077 58.077 60.358 -2.281 RESID 83 (V): CB 36.499 36.499 34.741 1.758 RESID 83 (V): H 8.765 8.765 8.693 0.072 RESID 84 (Y): N 119.744 119.744 118.560 1.184 RESID 84 (Y): HA 4.752 4.752 5.258 -0.506 RESID 84 (Y): C 178.164 178.164 178.037 0.127 RESID 84 (Y): CA 58.228 58.228 57.766 0.462 RESID 84 (Y): CB 38.941 38.941 39.495 -0.554 RESID 84 (Y): H 8.382 8.382 7.741 0.641 RESID 85 (G): N 110.032 110.032 108.278 1.754 RESID 85 (G): C 174.644 174.644 175.671 -1.027 RESID 85 (G): CA 48.393 48.393 47.249 1.144 RESID 85 (G): H 10.672 10.672 9.346 1.326 RESID 86 (T): N 111.381 111.381 115.800 -4.419 RESID 86 (T): HA 3.910 3.910 4.076 -0.166 RESID 86 (T): C 177.451 177.451 175.880 1.571 RESID 86 (T): CA 64.747 64.747 65.282 -0.535 RESID 86 (T): CB 68.016 68.016 68.494 -0.478 RESID 86 (T): H 8.074 8.074 8.490 -0.416 RESID 87 (T): N 120.650 120.650 117.974 2.676 RESID 87 (T): HA 3.831 3.831 4.378 -0.547 RESID 87 (T): C 175.137 175.137 175.372 -0.235 RESID 87 (T): CA 65.061 65.061 65.609 -0.548 RESID 87 (T): CB 68.510 68.510 69.110 -0.600 RESID 87 (T): H 6.919 6.919 7.791 -0.872 RESID 88 (L): N 123.348 123.348 124.122 -0.774 RESID 88 (L): HA 3.223 3.223 3.839 -0.616 RESID 88 (L): C 179.473 179.473 178.375 1.098 RESID 88 (L): CA 57.525 57.525 58.145 -0.619 RESID 88 (L): CB 40.410 40.410 41.512 -1.102 RESID 88 (L): H 7.780 7.780 8.295 -0.515 RESID 89 (E): N 119.359 119.359 117.724 1.635 RESID 89 (E): HA 3.908 3.908 4.071 -0.163 RESID 89 (E): C 178.952 178.952 178.564 0.388 RESID 89 (E): CA 59.122 59.122 59.417 -0.295 RESID 89 (E): CB 29.170 29.170 28.867 0.303 RESID 89 (E): H 7.736 7.736 8.232 -0.496 RESID 90 (A): N 122.172 122.172 120.862 1.310 RESID 90 (A): HA 3.882 3.882 4.250 -0.368 RESID 90 (A): C 180.416 180.416 179.954 0.462 RESID 90 (A): CA 54.652 54.652 54.458 0.194 RESID 90 (A): CB 17.930 17.930 18.788 -0.858 RESID 90 (A): H 7.069 7.069 7.295 -0.226 RESID 91 (I): N 116.892 116.892 118.551 -1.659 RESID 91 (I): HA 3.537 3.537 3.741 -0.204 RESID 91 (I): C 178.374 178.374 178.743 -0.369 RESID 91 (I): CA 64.806 64.806 65.657 -0.851 RESID 91 (I): CB 39.261 39.261 38.183 1.078 RESID 91 (I): H 8.190 8.190 8.745 -0.555 RESID 92 (T): N 107.469 107.469 114.359 -6.890 RESID 92 (T): HA 3.857 3.857 4.471 -0.614 RESID 92 (T): C 175.415 175.415 175.084 0.331 RESID 92 (T): CA 62.826 62.826 64.302 -1.476 RESID 92 (T): CB 71.064 71.064 69.346 1.718 RESID 92 (T): H 7.500 7.500 8.441 -0.941 RESID 93 (K): N 116.931 116.931 116.012 0.919 RESID 93 (K): HA 3.588 3.588 4.138 -0.550 RESID 93 (K): C 174.891 174.891 175.126 -0.235 RESID 93 (K): CA 57.293 57.293 57.480 -0.187 RESID 93 (K): CB 28.848 28.848 30.825 -1.977 RESID 93 (K): H 7.602 7.602 7.654 -0.052 RESID 94 (K): N 118.742 118.742 118.778 -0.036 RESID 94 (K): HA 4.266 4.266 4.533 -0.267 RESID 94 (K): C 174.268 174.268 175.617 -1.349 RESID 94 (K): CA 54.077 54.077 54.577 -0.500 RESID 94 (K): CB 36.578 36.578 35.246 1.332 RESID 94 (K): H 7.541 7.541 7.594 -0.053 RESID 95 (S): N 112.229 112.229 119.842 -7.613 RESID 95 (S): HA 4.049 4.049 4.823 -0.774 RESID 95 (S): C 176.801 176.801 175.662 1.139 RESID 95 (S): CA 56.769 56.769 57.832 -1.063 RESID 95 (S): CB 63.965 63.965 63.939 0.026 RESID 95 (S): H 8.095 8.095 8.905 -0.810 RESID 96 (L): N 125.872 125.872 122.836 3.036 RESID 96 (L): HA 3.423 3.423 3.729 -0.306 RESID 96 (L): C 178.974 178.974 178.419 0.555 RESID 96 (L): CA 57.461 57.461 58.297 -0.836 RESID 96 (L): CB 41.943 41.943 41.524 0.419 RESID 96 (L): H 9.681 9.681 9.265 0.416 RESID 97 (Y): N 115.081 115.081 115.631 -0.550 RESID 97 (Y): HA 3.614 3.614 4.163 -0.549 RESID 97 (Y): C 175.808 175.808 176.406 -0.598 RESID 97 (Y): CA 60.300 60.300 60.288 0.012 RESID 97 (Y): CB 37.153 37.153 38.595 -1.442 RESID 97 (Y): H 7.650 7.650 8.297 -0.647 RESID 98 (D): N 117.258 117.258 119.410 -2.152 RESID 98 (D): HA 4.368 4.368 4.476 -0.108 RESID 98 (D): C 176.124 176.124 176.467 -0.343 RESID 98 (D): CA 54.873 54.873 55.601 -0.728 RESID 98 (D): CB 41.861 41.861 42.402 -0.541 RESID 98 (D): H 7.391 7.391 7.768 -0.377 RESID 99 (L): N 122.018 122.018 121.960 0.058 RESID 99 (L): HA 3.945 3.945 4.352 -0.407 RESID 99 (L): C 175.802 175.802 175.814 -0.012 RESID 99 (L): CA 54.285 54.285 54.713 -0.428 RESID 99 (L): CB 43.953 43.953 42.165 1.788 RESID 99 (L): H 6.973 6.973 8.103 -1.130 RESID 100 (S): HA 4.221 4.221 4.530 -0.309 RESID 100 (S): C 173.633 173.633 173.873 -0.240 RESID 100 (S): CA 57.334 57.334 58.270 -0.936 RESID 100 (S): CB 61.954 61.954 62.503 -0.549 RESID 101 (I): N 128.955 128.955 126.617 2.338 RESID 101 (I): HA 4.304 4.304 4.099 0.205 RESID 101 (I): C 174.538 174.538 175.296 -0.758 RESID 101 (I): CA 59.633 59.633 61.172 -1.539 RESID 101 (I): CB 40.729 40.729 39.030 1.699 RESID 101 (I): H 8.450 8.450 7.699 0.751 RESID 102 (R): N 124.504 124.504 125.642 -1.138 RESID 102 (R): HA 4.765 4.765 4.930 -0.165 RESID 102 (R): C 175.580 175.580 175.333 0.247 RESID 102 (R): CA 54.013 54.013 55.016 -1.003 RESID 102 (R): CB 32.938 32.938 32.014 0.924 RESID 102 (R): H 7.650 7.650 8.273 -0.623 RESID 103 (C): N 123.039 123.039 123.036 0.003 RESID 103 (C): HA 4.330 4.330 4.905 -0.575 RESID 103 (C): C 178.309 178.309 176.546 1.763 RESID 103 (C): CA 58.611 58.611 58.275 0.336 RESID 103 (C): CB 30.803 30.803 27.313 3.490 RESID 103 (C): H 8.505 8.505 8.938 -0.433 RESID 104 (H): N 128.205 128.205 129.473 -1.268 RESID 104 (H): HA 3.988 3.988 4.314 -0.326 RESID 104 (H): C 174.578 174.578 175.788 -1.210 RESID 104 (H): CA 58.611 58.611 58.742 -0.131 RESID 104 (H): CB 29.409 29.409 30.014 -0.605 RESID 104 (H): H 8.687 8.687 9.261 -0.574 RESID 105 (R): N 122.904 122.904 117.744 5.160 RESID 105 (R): HA 4.074 4.074 4.282 -0.208 RESID 105 (R): C 177.144 177.144 176.528 0.616 RESID 105 (R): CA 57.927 57.927 57.004 0.923 RESID 105 (R): CB 30.044 30.044 31.674 -1.629 RESID 105 (R): H 8.313 8.313 8.014 0.299 RESID 106 (C): N 117.302 117.302 117.164 0.138 RESID 106 (C): HA 4.611 4.611 4.853 -0.242 RESID 106 (C): C 176.169 176.169 174.329 1.840 RESID 106 (C): CA 59.123 59.123 58.926 0.197 RESID 106 (C): CB 31.987 31.987 30.023 1.964 RESID 106 (C): H 7.774 7.774 7.755 0.019 RESID 107 (Q): N 114.676 114.676 114.207 0.469 RESID 107 (Q): HA 3.972 3.972 4.007 -0.035 RESID 107 (Q): C 174.214 174.214 175.138 -0.924 RESID 107 (Q): CA 58.012 58.012 57.330 0.682 RESID 107 (Q): CB 25.775 25.775 26.306 -0.531 RESID 107 (Q): H 7.445 7.445 8.856 -1.411 RESID 108 (R): N 123.216 123.216 119.209 4.007 RESID 108 (R): HA 4.418 4.418 4.904 -0.486 RESID 108 (R): C 176.328 176.328 173.851 2.477 RESID 108 (R): CA 55.812 55.812 52.845 2.967 RESID 108 (R): CB 29.930 29.930 31.136 -1.206 RESID 108 (R): H 8.198 8.198 7.835 0.363 RESID 109 (P): HA 4.328 4.328 4.998 -0.670 RESID 109 (P): C 177.207 177.207 176.487 0.720 RESID 109 (P): CA 62.890 62.890 62.497 0.393 RESID 109 (P): CB 31.342 31.342 32.426 -1.084 RESID 110 (L): N 125.120 125.120 123.363 1.757 RESID 110 (L): HA 4.202 4.202 4.460 -0.258 RESID 110 (L): C 178.519 178.519 177.099 1.420 RESID 110 (L): CA 55.226 55.226 55.222 0.004 RESID 110 (L): CB 42.773 42.773 42.204 0.569 RESID 110 (L): H 8.970 8.970 8.979 -0.009 RESID 111 (G): N 110.726 110.726 108.584 2.142 RESID 111 (G): C 172.771 172.771 173.649 -0.878 RESID 111 (G): CA 44.093 44.093 44.160 -0.067 RESID 111 (G): H 9.243 9.243 8.327 0.916 RESID 112 (P): HA 3.910 3.910 4.295 -0.385 RESID 112 (P): C 179.071 179.071 178.311 0.760 RESID 112 (P): CA 65.955 65.955 65.481 0.474 RESID 112 (P): CB 31.405 31.405 31.675 -0.271 RESID 113 (E): N 117.470 117.470 118.999 -1.529 RESID 113 (E): HA 3.933 3.933 4.168 -0.235 RESID 113 (E): C 179.695 179.695 178.688 1.007 RESID 113 (E): CA 59.633 59.633 59.629 0.004 RESID 113 (E): CB 27.957 27.957 28.040 -0.083 RESID 113 (E): H 8.895 8.895 8.917 -0.022 RESID 114 (E): N 120.592 120.592 119.740 0.852 RESID 114 (E): HA 3.831 3.831 4.157 -0.326 RESID 114 (E): C 179.784 179.784 179.336 0.448 RESID 114 (E): CA 59.058 59.058 59.400 -0.342 RESID 114 (E): CB 31.022 31.022 28.982 2.040 RESID 114 (E): H 7.404 7.404 8.732 -1.328 RESID 115 (K): N 119.050 119.050 119.011 0.039 RESID 115 (K): HA 3.754 3.754 4.218 -0.464 RESID 115 (K): C 177.260 177.260 179.066 -1.806 RESID 115 (K): CA 60.591 60.591 59.669 0.922 RESID 115 (K): CB 32.747 32.747 32.471 0.276 RESID 115 (K): H 7.787 7.787 7.840 -0.053 RESID 116 (Q): N 116.815 116.815 119.442 -2.627 RESID 116 (Q): HA 3.652 3.652 4.157 -0.505 RESID 116 (Q): C 177.326 177.326 178.421 -1.095 RESID 116 (Q): CA 57.750 57.750 58.721 -0.971 RESID 116 (Q): CB 28.325 28.325 28.267 0.058 RESID 116 (Q): H 7.999 7.999 8.243 -0.244 RESID 117 (K): N 119.290 119.290 120.551 -1.261 RESID 117 (K): HA 3.966 3.966 4.282 -0.316 RESID 117 (K): C 178.407 178.407 179.024 -0.617 RESID 117 (K): CA 59.059 59.059 58.244 0.815 RESID 117 (K): CB 32.020 32.020 31.917 0.103 RESID 117 (K): H 7.745 7.745 7.968 -0.223 RESID 118 (L): N 117.143 117.143 119.672 -2.529 RESID 118 (L): HA 3.639 3.639 3.770 -0.131 RESID 118 (L): C 178.387 178.387 178.772 -0.385 RESID 118 (L): CA 58.993 58.993 57.975 1.018 RESID 118 (L): CB 40.814 40.814 41.623 -0.809 RESID 118 (L): H 6.946 6.946 7.452 -0.506 RESID 119 (V): N 117.817 117.817 119.520 -1.703 RESID 119 (V): HA 3.933 3.933 3.644 0.289 RESID 119 (V): C 181.923 181.923 177.638 4.285 RESID 119 (V): CA 65.189 65.189 66.515 -1.326 RESID 119 (V): CB 31.533 31.533 31.593 -0.060 RESID 119 (V): H 7.226 7.226 8.406 -1.180 RESID 120 (D): N 124.253 124.253 120.595 3.658 RESID 120 (D): HA 4.138 4.138 4.374 -0.236 RESID 120 (D): C 178.176 178.176 178.482 -0.306 RESID 120 (D): CA 57.525 57.525 57.805 -0.280 RESID 120 (D): CB 40.155 40.155 41.032 -0.877 RESID 120 (D): H 9.072 9.072 8.342 0.730 RESID 121 (E): N 116.083 116.083 117.692 -1.609 RESID 121 (E): HA 4.138 4.138 4.494 -0.356 RESID 121 (E): C 174.770 174.770 175.589 -0.819 RESID 121 (E): CA 55.919 55.919 55.947 -0.028 RESID 121 (E): CB 29.110 29.110 29.866 -0.756 RESID 121 (E): H 7.890 7.890 8.007 -0.117 RESID 122 (K): N 116.507 116.507 114.910 1.597 RESID 122 (K): HA 3.857 3.857 3.938 -0.081 RESID 122 (K): C 175.338 175.338 175.796 -0.458 RESID 122 (K): CA 56.862 56.862 56.880 -0.018 RESID 122 (K): CB 28.704 28.704 29.618 -0.914 RESID 122 (K): H 7.773 7.773 7.379 0.394 RESID 123 (K): N 117.470 117.470 119.035 -1.565 RESID 123 (K): HA 4.343 4.343 4.453 -0.110 RESID 123 (K): C 175.043 175.043 176.175 -1.132 RESID 123 (K): CA 53.438 53.438 55.047 -1.609 RESID 123 (K): CB 33.321 33.321 33.738 -0.417 RESID 123 (K): H 8.313 8.313 8.275 0.038 RESID 124 (R): N 117.335 117.335 119.099 -1.764 RESID 124 (R): HA 3.910 3.910 4.770 -0.860 RESID 124 (R): C 174.585 174.585 175.753 -1.168 RESID 124 (R): CA 55.658 55.658 55.020 0.638 RESID 124 (R): CB 31.791 31.791 32.056 -0.265 RESID 124 (R): H 7.808 7.808 8.033 -0.225 RESID 125 (F): N 118.241 118.241 119.846 -1.605 RESID 125 (F): HA 4.522 4.522 4.746 -0.224 RESID 125 (F): C 175.775 175.775 175.048 0.727 RESID 125 (F): CA 57.206 57.206 57.549 -0.343 RESID 125 (F): CB 41.560 41.560 41.281 0.279 RESID 125 (F): H 8.751 8.751 8.996 -0.245 RESID 126 (H): N 118.530 118.530 120.957 -2.427 RESID 126 (H): HA 5.353 5.353 5.658 -0.305 RESID 126 (H): C 175.729 175.729 173.791 1.938 RESID 126 (H): CA 54.907 54.907 54.229 0.678 RESID 126 (H): CB 33.130 33.130 32.839 0.291 RESID 126 (H): H 8.361 8.361 9.360 -0.999 RESID 127 (E): N 131.788 131.788 128.749 3.039 RESID 127 (E): HA 3.882 3.882 4.860 -0.978 RESID 127 (E): C 174.793 174.793 174.822 -0.029 RESID 127 (E): CA 55.035 55.035 53.176 1.859 RESID 127 (E): CB 29.170 29.170 31.767 -2.597 RESID 127 (E): H 8.758 8.758 8.608 0.150 RESID 128 (I): N 128.184 128.184 120.450 7.734 RESID 128 (I): HA 3.985 3.985 4.858 -0.873 RESID 128 (I): C 175.891 175.891 175.604 0.287 RESID 128 (I): CA 60.463 60.463 58.296 2.167 RESID 128 (I): CB 40.488 40.488 37.574 2.914 RESID 128 (I): H 8.703 8.703 8.741 -0.038 RESID 129 (A): N 132.539 132.539 130.508 2.031 RESID 129 (A): HA 3.678 3.678 3.931 -0.253 RESID 129 (A): C 177.344 177.344 177.569 -0.225 RESID 129 (A): CA 52.736 52.736 52.888 -0.152 RESID 129 (A): CB 16.845 16.845 16.953 -0.108 RESID 129 (A): H 9.154 9.154 8.825 0.329 RESID 130 (G): N 102.343 102.343 103.908 -1.565 RESID 130 (G): C 173.476 173.476 173.816 -0.340 RESID 130 (G): CA 45.326 45.326 44.907 0.419 RESID 130 (G): H 8.300 8.300 8.326 -0.026 RESID 131 (R): N 119.821 119.821 120.186 -0.365 RESID 131 (R): HA 4.407 4.407 4.704 -0.297 RESID 131 (R): C 174.194 174.194 174.742 -0.548 RESID 131 (R): CA 53.757 53.757 53.389 0.368 RESID 131 (R): CB 32.641 32.641 31.466 1.175 RESID 131 (R): H 7.432 7.432 7.572 -0.140 RESID 132 (W): N 121.613 121.613 123.522 -1.909 RESID 132 (W): HA 4.660 4.660 5.318 -0.658 RESID 132 (W): C 177.066 177.066 176.662 0.404 RESID 132 (W): CA 58.036 58.036 56.406 1.630 RESID 132 (W): CB 30.384 30.384 31.798 -1.414 RESID 132 (W): H 8.792 8.792 8.860 -0.068 RESID 133 (T): N 113.385 113.385 111.787 1.598 RESID 133 (T): HA 5.672 5.672 5.435 0.237 RESID 133 (T): C 174.072 174.072 173.682 0.390 RESID 133 (T): CA 60.366 60.366 60.980 -0.614 RESID 133 (T): CB 74.228 74.228 72.139 2.089 RESID 133 (T): H 8.717 8.717 9.000 -0.283 RESID 134 (G): N 106.120 106.120 108.817 -2.697 RESID 134 (G): C 171.492 171.492 171.233 0.259 RESID 134 (G): CA 44.672 44.672 45.122 -0.450 RESID 134 (G): H 7.801 7.801 8.942 -1.141 RESID 135 (Q): N 121.960 121.960 119.009 2.951 RESID 135 (Q): HA 5.323 5.323 4.719 0.604 RESID 135 (Q): C 174.127 174.127 174.608 -0.481 RESID 135 (Q): CA 55.226 55.226 53.631 1.595 RESID 135 (Q): CB 31.852 31.852 31.740 0.112 RESID 135 (Q): H 6.666 6.666 8.268 -1.602 RESID 136 (C): N 127.144 127.144 121.865 5.279 RESID 136 (C): HA 4.392 4.392 4.663 -0.271 RESID 136 (C): C 174.515 174.515 176.564 -2.049 RESID 136 (C): CA 58.044 58.044 57.501 0.543 RESID 136 (C): CB 30.910 30.910 28.614 2.296 RESID 136 (C): H 9.059 9.059 8.369 0.690 RESID 137 (A): N 120.727 120.727 129.276 -8.549 RESID 137 (A): HA 4.046 4.046 4.195 -0.149 RESID 137 (A): C 180.471 180.471 179.424 1.047 RESID 137 (A): CA 55.263 55.263 55.377 -0.114 RESID 137 (A): CB 18.824 18.824 18.806 0.018 RESID 137 (A): H 9.421 9.421 8.913 0.508 RESID 138 (N): N 118.029 118.029 116.367 1.662 RESID 138 (N): HA 4.350 4.350 4.515 -0.165 RESID 138 (N): C 177.697 177.697 177.341 0.356 RESID 138 (N): CA 55.929 55.929 56.831 -0.902 RESID 138 (N): CB 39.005 39.005 38.585 0.420 RESID 138 (N): H 8.402 8.402 9.383 -0.981 RESID 139 (C): N 124.099 124.099 118.645 5.454 RESID 139 (C): HA 3.806 3.806 4.434 -0.628 RESID 139 (C): C 176.922 176.922 177.309 -0.387 RESID 139 (C): CA 63.337 63.337 62.488 0.849 RESID 139 (C): CB 29.362 29.362 26.488 2.874 RESID 139 (C): H 8.566 8.566 8.338 0.228 RESID 140 (W): N 121.992 121.992 122.958 -0.966 RESID 140 (W): HA 4.074 4.074 4.493 -0.419 RESID 140 (W): C 177.459 177.459 178.703 -1.244 RESID 140 (W): CA 58.734 58.734 60.243 -1.509 RESID 140 (W): CB 29.268 29.268 29.041 0.227 RESID 140 (W): H 8.089 8.089 7.963 0.126 RESID 141 (Q): N 119.840 119.840 116.685 3.155 RESID 141 (Q): HA 3.806 3.806 3.813 -0.007 RESID 141 (Q): C 176.723 176.723 178.243 -1.520 RESID 141 (Q): CA 57.206 57.206 58.294 -1.088 RESID 141 (Q): CB 28.640 28.640 28.286 0.354 RESID 141 (Q): H 7.890 7.890 8.644 -0.754 RESID 142 (R): N 120.052 120.052 118.117 1.935 RESID 142 (R): HA 3.972 3.972 4.300 -0.328 RESID 142 (R): C 177.244 177.244 177.042 0.202 RESID 142 (R): CA 57.270 57.270 57.069 0.201 RESID 142 (R): CB 30.257 30.257 30.058 0.199 RESID 142 (R): H 7.801 7.801 7.788 0.013 RESID 143 (T): N 113.500 113.500 114.016 -0.516 RESID 143 (T): HA 4.037 4.037 4.432 -0.395 RESID 143 (T): C 174.825 174.825 173.634 1.191 RESID 143 (T): CA 62.851 62.851 61.852 0.999 RESID 143 (T): CB 69.717 69.717 69.613 0.104 RESID 143 (T): H 7.821 7.821 7.726 0.095 RESID 144 (R): N 122.846 122.846 123.075 -0.229 RESID 144 (R): HA 4.005 4.005 4.163 -0.158 RESID 144 (R): C 176.534 176.534 175.684 0.850 RESID 144 (R): CA 56.504 56.504 54.381 2.123 RESID 144 (R): CB 30.320 30.320 29.365 0.955 RESID 144 (R): H 7.931 7.931 7.207 0.724 RESID 145 (Q): N 121.054 121.054 125.942 -4.888 RESID 145 (Q): HA 4.010 4.010 4.243 -0.233 RESID 145 (Q): C 176.146 176.146 175.046 1.100 RESID 145 (Q): CA 56.057 56.057 56.049 0.008 RESID 145 (Q): CB 29.170 29.170 28.966 0.204 RESID 145 (Q): H 8.177 8.177 8.339 -0.162 RESID 146 (R): N 121.748 121.748 126.716 -4.968 RESID 146 (R): HA 3.976 3.976 4.495 -0.519 RESID 146 (R): C 176.046 176.046 174.704 1.342 RESID 146 (R): CA 56.312 56.312 55.888 0.424 RESID 146 (R): CB 30.511 30.511 32.218 -1.707 RESID 146 (R): H 8.197 8.197 8.287 -0.090 RESID 147 (N): N 119.204 119.204 121.689 -2.485 RESID 147 (N): HA 4.451 4.451 4.652 -0.201 RESID 147 (N): C 175.207 175.207 174.809 0.398 RESID 147 (N): CA 53.247 53.247 54.426 -1.179 RESID 147 (N): CB 38.558 38.558 38.799 -0.241 RESID 147 (N): H 8.313 8.313 8.671 -0.358 RESID 148 (E): N 120.919 120.919 119.820 1.099 RESID 148 (E): HA 4.087 4.087 4.445 -0.358 RESID 148 (E): C 176.534 176.534 176.193 0.341 RESID 148 (E): CA 56.759 56.759 55.956 0.803 RESID 148 (E): CB 30.128 30.128 27.719 2.409 RESID 148 (E): H 8.252 8.252 8.419 -0.167 RESID 149 (T): N 114.946 114.946 114.946 0.000 RESID 149 (T): HA 4.052 4.052 4.242 -0.190 RESID 149 (T): C 174.203 174.203 174.797 -0.594 RESID 149 (T): CA 62.066 62.066 62.560 -0.494 RESID 149 (T): CB 69.651 69.651 68.200 1.451 RESID 149 (T): H 8.033 8.033 8.089 -0.056 RESID 150 (Q): N 123.810 123.810 119.470 4.340 RESID 150 (Q): HA 4.151 4.151 4.446 -0.295 RESID 150 (Q): C 174.893 174.893 175.602 -0.709 RESID 150 (Q): CA 55.801 55.801 56.129 -0.328 RESID 150 (Q): CB 29.362 29.362 29.741 -0.379 RESID 150 (Q): H 8.231 8.231 8.171 0.060 N HA C CA CB H RESID 79 (M): -2.212 -0.271 0.525 0.699 -1.402 -0.503 RESID 80 (S): -4.504 -1.080 0.123 1.280 -0.131 -0.375 RESID 81 (R): -5.641 -0.177 0.111 2.559 1.746 -0.332 RESID 82 (S): -1.622 -0.326 0.643 0.360 0.116 -0.470 RESID 83 (V): -4.868 0.320 1.247 -2.281 1.758 0.072 RESID 84 (Y): 1.184 -0.506 0.127 0.462 -0.554 0.641 RESID 85 (G): 1.754 ----- -1.027 1.144 ----- 1.326 RESID 86 (T): -4.419 -0.166 1.571 -0.535 -0.478 -0.416 RESID 87 (T): 2.676 -0.547 -0.235 -0.548 -0.600 -0.872 RESID 88 (L): -0.774 -0.616 1.098 -0.619 -1.102 -0.515 RESID 89 (E): 1.635 -0.163 0.388 -0.295 0.303 -0.496 RESID 90 (A): 1.310 -0.368 0.462 0.194 -0.858 -0.226 RESID 91 (I): -1.659 -0.204 -0.369 -0.851 1.078 -0.555 RESID 92 (T): -6.890 -0.614 0.331 -1.476 1.718 -0.941 RESID 93 (K): 0.919 -0.550 -0.235 -0.187 -1.977 -0.052 RESID 94 (K): -0.036 -0.267 -1.349 -0.500 1.332 -0.053 RESID 95 (S): -7.613 -0.774 1.139 -1.063 0.026 -0.810 RESID 96 (L): 3.036 -0.306 0.555 -0.836 0.419 0.416 RESID 97 (Y): -0.550 -0.549 -0.598 0.012 -1.442 -0.647 RESID 98 (D): -2.152 -0.108 -0.343 -0.728 -0.541 -0.377 RESID 99 (L): 0.058 -0.407 -0.012 -0.428 1.788 -1.130 RESID 100 (S): ----- -0.309 -0.240 -0.936 -0.549 ----- RESID 101 (I): 2.338 0.205 -0.758 -1.539 1.699 0.751 RESID 102 (R): -1.138 -0.165 0.247 -1.003 0.924 -0.623 RESID 103 (C): 0.003 -0.575 1.763 0.336 3.490 -0.433 RESID 104 (H): -1.268 -0.326 -1.210 -0.131 -0.605 -0.574 RESID 105 (R): 5.160 -0.208 0.616 0.923 -1.629 0.299 RESID 106 (C): 0.138 -0.242 1.840 0.197 1.964 0.019 RESID 107 (Q): 0.469 -0.035 -0.924 0.682 -0.531 -1.411 RESID 108 (R): 4.007 -0.486 2.477 2.967 -1.206 0.363 RESID 109 (P): ----- -0.670 0.720 0.393 -1.084 ----- RESID 110 (L): 1.757 -0.258 1.420 0.004 0.569 -0.009 RESID 111 (G): 2.142 ----- -0.878 -0.067 ----- 0.916 RESID 112 (P): ----- -0.385 0.760 0.474 -0.271 ----- RESID 113 (E): -1.529 -0.235 1.007 0.004 -0.083 -0.022 RESID 114 (E): 0.852 -0.326 0.448 -0.342 2.040 -1.328 RESID 115 (K): 0.039 -0.464 -1.806 0.922 0.276 -0.053 RESID 116 (Q): -2.627 -0.505 -1.095 -0.971 0.058 -0.244 RESID 117 (K): -1.261 -0.316 -0.617 0.815 0.103 -0.223 RESID 118 (L): -2.529 -0.131 -0.385 1.018 -0.809 -0.506 RESID 119 (V): -1.703 0.289 4.285 -1.326 -0.060 -1.180 RESID 120 (D): 3.658 -0.236 -0.306 -0.280 -0.877 0.730 RESID 121 (E): -1.609 -0.356 -0.819 -0.028 -0.756 -0.117 RESID 122 (K): 1.597 -0.081 -0.458 -0.018 -0.914 0.394 RESID 123 (K): -1.565 -0.110 -1.132 -1.609 -0.417 0.038 RESID 124 (R): -1.764 -0.860 -1.168 0.638 -0.265 -0.225 RESID 125 (F): -1.605 -0.224 0.727 -0.343 0.279 -0.245 RESID 126 (H): -2.427 -0.305 1.938 0.678 0.291 -0.999 RESID 127 (E): 3.039 -0.978 -0.029 1.859 -2.597 0.150 RESID 128 (I): 7.734 -0.873 0.287 2.167 2.914 -0.038 RESID 129 (A): 2.031 -0.253 -0.225 -0.152 -0.108 0.329 RESID 130 (G): -1.565 ----- -0.340 0.419 ----- -0.026 RESID 131 (R): -0.365 -0.297 -0.548 0.368 1.175 -0.140 RESID 132 (W): -1.909 -0.658 0.404 1.630 -1.414 -0.068 RESID 133 (T): 1.598 0.237 0.390 -0.614 2.089 -0.283 RESID 134 (G): -2.697 ----- 0.259 -0.450 ----- -1.141 RESID 135 (Q): 2.951 0.604 -0.481 1.595 0.112 -1.602 RESID 136 (C): 5.279 -0.271 -2.049 0.543 2.296 0.690 RESID 137 (A): -8.549 -0.149 1.047 -0.114 0.018 0.508 RESID 138 (N): 1.662 -0.165 0.356 -0.902 0.420 -0.981 RESID 139 (C): 5.454 -0.628 -0.387 0.849 2.874 0.228 RESID 140 (W): -0.966 -0.419 -1.244 -1.509 0.227 0.126 RESID 141 (Q): 3.155 -0.007 -1.520 -1.088 0.354 -0.754 RESID 142 (R): 1.935 -0.328 0.202 0.201 0.199 0.013 RESID 143 (T): -0.516 -0.395 1.191 0.999 0.104 0.095 RESID 144 (R): -0.229 -0.158 0.850 2.123 0.955 0.724 RESID 145 (Q): -4.888 -0.233 1.100 0.008 0.204 -0.162 RESID 146 (R): -4.968 -0.519 1.342 0.424 -1.707 -0.090 RESID 147 (N): -2.485 -0.201 0.398 -1.179 -0.241 -0.358 RESID 148 (E): 1.099 -0.358 0.341 0.803 2.409 -0.167 RESID 149 (T): 0.000 -0.190 -0.594 -0.494 1.451 -0.056 RESID 150 (Q): 4.340 -0.295 -0.709 -0.328 -0.379 0.060 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 69 Average Difference: 0.262 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 77 Average Difference: 0.308 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 73 Average Difference: -0.166 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 73 Average Difference: -0.086 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 69 Average Difference: -0.197 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 69 Average Difference: 0.202 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.663 -0.316 RESID 78 (H): C 175.140 175.140 174.352 0.788 RESID 78 (H): CA 56.358 56.358 54.553 1.805 RESID 78 (H): CB 30.889 30.889 31.338 -0.449 RESID 79 (M): N 122.047 122.047 125.075 -3.028 RESID 79 (M): HA 4.344 4.344 4.490 -0.146 RESID 79 (M): C 175.632 175.632 175.509 0.123 RESID 79 (M): CA 55.001 55.001 54.302 0.699 RESID 79 (M): CB 32.569 32.569 32.371 0.198 RESID 79 (M): H 8.080 8.080 8.930 -0.850 RESID 80 (S): N 118.202 118.202 120.562 -2.360 RESID 80 (S): HA 4.176 4.176 5.174 -0.998 RESID 80 (S): C 174.383 174.383 174.188 0.195 RESID 80 (S): CA 58.292 58.292 57.548 0.744 RESID 80 (S): CB 63.528 63.528 63.682 -0.154 RESID 80 (S): H 8.382 8.382 8.337 0.045 RESID 81 (R): N 121.228 121.228 127.529 -6.301 RESID 81 (R): HA 4.327 4.327 4.535 -0.208 RESID 81 (R): C 175.037 175.037 174.529 0.508 RESID 81 (R): CA 56.631 56.631 55.086 1.545 RESID 81 (R): CB 33.641 33.641 34.268 -0.627 RESID 81 (R): H 7.978 7.978 8.096 -0.118 RESID 82 (S): N 118.087 118.087 119.850 -1.763 RESID 82 (S): HA 5.417 5.417 5.862 -0.445 RESID 82 (S): C 174.388 174.388 173.947 0.441 RESID 82 (S): CA 57.461 57.461 57.119 0.342 RESID 82 (S): CB 64.295 64.295 64.015 0.280 RESID 82 (S): H 8.272 8.272 8.656 -0.384 RESID 83 (V): N 115.639 115.639 119.095 -3.456 RESID 83 (V): HA 4.662 4.662 5.099 -0.437 RESID 83 (V): C 174.683 174.683 173.823 0.860 RESID 83 (V): CA 58.077 58.077 59.622 -1.545 RESID 83 (V): CB 36.499 36.499 35.610 0.889 RESID 83 (V): H 8.765 8.765 8.755 0.010 RESID 84 (Y): N 119.744 119.744 120.084 -0.340 RESID 84 (Y): HA 4.752 4.752 4.913 -0.161 RESID 84 (Y): C 178.164 178.164 177.654 0.510 RESID 84 (Y): CA 58.228 58.228 57.779 0.449 RESID 84 (Y): CB 38.941 38.941 41.002 -2.061 RESID 84 (Y): H 8.382 8.382 8.078 0.304 RESID 85 (G): N 110.032 110.032 109.526 0.506 RESID 85 (G): C 174.644 174.644 175.472 -0.828 RESID 85 (G): CA 48.393 48.393 47.967 0.426 RESID 85 (G): H 10.672 10.672 8.400 2.272 RESID 86 (T): N 111.381 111.381 116.444 -5.063 RESID 86 (T): HA 3.910 3.910 4.183 -0.273 RESID 86 (T): C 177.451 177.451 175.835 1.616 RESID 86 (T): CA 64.747 64.747 66.028 -1.281 RESID 86 (T): CB 68.016 68.016 68.584 -0.568 RESID 86 (T): H 8.074 8.074 8.367 -0.293 RESID 87 (T): N 120.650 120.650 117.782 2.868 RESID 87 (T): HA 3.831 3.831 4.401 -0.570 RESID 87 (T): C 175.137 175.137 175.703 -0.566 RESID 87 (T): CA 65.061 65.061 65.461 -0.400 RESID 87 (T): CB 68.510 68.510 69.260 -0.750 RESID 87 (T): H 6.919 6.919 8.092 -1.173 RESID 88 (L): N 123.348 123.348 123.008 0.340 RESID 88 (L): HA 3.223 3.223 3.778 -0.555 RESID 88 (L): C 179.473 179.473 178.824 0.649 RESID 88 (L): CA 57.525 57.525 58.581 -1.056 RESID 88 (L): CB 40.410 40.410 40.612 -0.202 RESID 88 (L): H 7.780 7.780 8.057 -0.277 RESID 89 (E): N 119.359 119.359 117.939 1.420 RESID 89 (E): HA 3.908 3.908 3.925 -0.017 RESID 89 (E): C 178.952 178.952 178.832 0.120 RESID 89 (E): CA 59.122 59.122 59.248 -0.126 RESID 89 (E): CB 29.170 29.170 28.959 0.211 RESID 89 (E): H 7.736 7.736 8.258 -0.522 RESID 90 (A): N 122.172 122.172 122.804 -0.632 RESID 90 (A): HA 3.882 3.882 4.221 -0.339 RESID 90 (A): C 180.416 180.416 179.506 0.910 RESID 90 (A): CA 54.652 54.652 54.203 0.449 RESID 90 (A): CB 17.930 17.930 18.924 -0.994 RESID 90 (A): H 7.069 7.069 7.254 -0.185 RESID 91 (I): N 116.892 116.892 119.395 -2.503 RESID 91 (I): HA 3.537 3.537 3.884 -0.347 RESID 91 (I): C 178.374 178.374 178.374 0.000 RESID 91 (I): CA 64.806 64.806 64.222 0.584 RESID 91 (I): CB 39.261 39.261 37.836 1.425 RESID 91 (I): H 8.190 8.190 8.505 -0.315 RESID 92 (T): N 107.469 107.469 111.737 -4.268 RESID 92 (T): HA 3.857 3.857 4.327 -0.470 RESID 92 (T): C 175.415 175.415 174.875 0.540 RESID 92 (T): CA 62.826 62.826 62.288 0.538 RESID 92 (T): CB 71.064 71.064 70.135 0.929 RESID 92 (T): H 7.500 7.500 8.023 -0.523 RESID 93 (K): N 116.931 116.931 118.142 -1.211 RESID 93 (K): HA 3.588 3.588 4.137 -0.549 RESID 93 (K): C 174.891 174.891 175.052 -0.161 RESID 93 (K): CA 57.293 57.293 57.924 -0.631 RESID 93 (K): CB 28.848 28.848 31.208 -2.360 RESID 93 (K): H 7.602 7.602 7.714 -0.112 RESID 94 (K): N 118.742 118.742 119.866 -1.124 RESID 94 (K): HA 4.266 4.266 4.403 -0.137 RESID 94 (K): C 174.268 174.268 176.315 -2.047 RESID 94 (K): CA 54.077 54.077 53.997 0.080 RESID 94 (K): CB 36.578 36.578 33.153 3.425 RESID 94 (K): H 7.541 7.541 7.635 -0.094 RESID 95 (S): N 112.229 112.229 119.237 -7.008 RESID 95 (S): HA 4.049 4.049 4.843 -0.794 RESID 95 (S): C 176.801 176.801 176.258 0.543 RESID 95 (S): CA 56.769 56.769 58.238 -1.469 RESID 95 (S): CB 63.965 63.965 63.800 0.165 RESID 95 (S): H 8.095 8.095 8.904 -0.809 RESID 96 (L): N 125.872 125.872 124.438 1.434 RESID 96 (L): HA 3.423 3.423 3.671 -0.248 RESID 96 (L): C 178.974 178.974 178.392 0.582 RESID 96 (L): CA 57.461 57.461 58.439 -0.978 RESID 96 (L): CB 41.943 41.943 41.213 0.730 RESID 96 (L): H 9.681 9.681 8.355 1.326 RESID 97 (Y): N 115.081 115.081 117.690 -2.609 RESID 97 (Y): HA 3.614 3.614 4.000 -0.386 RESID 97 (Y): C 175.808 175.808 177.302 -1.494 RESID 97 (Y): CA 60.300 60.300 61.468 -1.168 RESID 97 (Y): CB 37.153 37.153 38.225 -1.072 RESID 97 (Y): H 7.650 7.650 8.136 -0.486 RESID 98 (D): N 117.258 117.258 118.883 -1.625 RESID 98 (D): HA 4.368 4.368 4.370 -0.002 RESID 98 (D): C 176.124 176.124 176.132 -0.008 RESID 98 (D): CA 54.873 54.873 55.667 -0.794 RESID 98 (D): CB 41.861 41.861 41.725 0.136 RESID 98 (D): H 7.391 7.391 7.950 -0.559 RESID 99 (L): N 122.018 122.018 122.421 -0.403 RESID 99 (L): HA 3.945 3.945 4.283 -0.338 RESID 99 (L): C 175.802 175.802 175.432 0.370 RESID 99 (L): CA 54.285 54.285 55.432 -1.147 RESID 99 (L): CB 43.953 43.953 41.246 2.707 RESID 99 (L): H 6.973 6.973 8.179 -1.206 RESID 100 (S): HA 4.221 4.221 4.370 -0.149 RESID 100 (S): C 173.633 173.633 174.046 -0.413 RESID 100 (S): CA 57.334 57.334 57.949 -0.615 RESID 100 (S): CB 61.954 61.954 62.423 -0.469 RESID 101 (I): N 128.955 128.955 126.402 2.553 RESID 101 (I): HA 4.304 4.304 4.328 -0.024 RESID 101 (I): C 174.538 174.538 175.380 -0.842 RESID 101 (I): CA 59.633 59.633 60.829 -1.196 RESID 101 (I): CB 40.729 40.729 38.860 1.869 RESID 101 (I): H 8.450 8.450 7.657 0.793 RESID 102 (R): N 124.504 124.504 124.978 -0.474 RESID 102 (R): HA 4.765 4.765 5.325 -0.560 RESID 102 (R): C 175.580 175.580 175.440 0.140 RESID 102 (R): CA 54.013 54.013 53.832 0.181 RESID 102 (R): CB 32.938 32.938 33.540 -0.602 RESID 102 (R): H 7.650 7.650 8.336 -0.686 RESID 103 (C): N 123.039 123.039 122.271 0.768 RESID 103 (C): HA 4.330 4.330 4.891 -0.561 RESID 103 (C): C 178.309 178.309 177.128 1.181 RESID 103 (C): CA 58.611 58.611 58.361 0.251 RESID 103 (C): CB 30.803 30.803 28.053 2.750 RESID 103 (C): H 8.505 8.505 8.680 -0.175 RESID 104 (H): N 128.205 128.205 127.924 0.281 RESID 104 (H): HA 3.988 3.988 4.295 -0.307 RESID 104 (H): C 174.578 174.578 176.558 -1.980 RESID 104 (H): CA 58.611 58.611 59.068 -0.457 RESID 104 (H): CB 29.409 29.409 29.725 -0.316 RESID 104 (H): H 8.687 8.687 8.854 -0.167 RESID 105 (R): N 122.904 122.904 117.950 4.954 RESID 105 (R): HA 4.074 4.074 4.446 -0.372 RESID 105 (R): C 177.144 177.144 176.375 0.769 RESID 105 (R): CA 57.927 57.927 56.981 0.946 RESID 105 (R): CB 30.044 30.044 31.599 -1.556 RESID 105 (R): H 8.313 8.313 7.886 0.427 RESID 106 (C): N 117.302 117.302 116.717 0.585 RESID 106 (C): HA 4.611 4.611 4.714 -0.103 RESID 106 (C): C 176.169 176.169 174.870 1.299 RESID 106 (C): CA 59.123 59.123 58.953 0.170 RESID 106 (C): CB 31.987 31.987 28.733 3.254 RESID 106 (C): H 7.774 7.774 7.550 0.224 RESID 107 (Q): N 114.676 114.676 113.988 0.688 RESID 107 (Q): HA 3.972 3.972 3.928 0.044 RESID 107 (Q): C 174.214 174.214 174.400 -0.186 RESID 107 (Q): CA 58.012 58.012 56.989 1.023 RESID 107 (Q): CB 25.775 25.775 25.814 -0.038 RESID 107 (Q): H 7.445 7.445 8.453 -1.008 RESID 108 (R): N 123.216 123.216 118.850 4.366 RESID 108 (R): HA 4.418 4.418 4.663 -0.245 RESID 108 (R): C 176.328 176.328 173.642 2.686 RESID 108 (R): CA 55.812 55.812 53.895 1.917 RESID 108 (R): CB 29.930 29.930 30.812 -0.882 RESID 108 (R): H 8.198 8.198 7.992 0.206 RESID 109 (P): HA 4.328 4.328 4.752 -0.424 RESID 109 (P): C 177.207 177.207 176.413 0.794 RESID 109 (P): CA 62.890 62.890 62.576 0.314 RESID 109 (P): CB 31.342 31.342 32.175 -0.833 RESID 110 (L): N 125.120 125.120 126.016 -0.896 RESID 110 (L): HA 4.202 4.202 4.388 -0.186 RESID 110 (L): C 178.519 178.519 177.736 0.783 RESID 110 (L): CA 55.226 55.226 55.548 -0.322 RESID 110 (L): CB 42.773 42.773 42.228 0.545 RESID 110 (L): H 8.970 8.970 8.520 0.450 RESID 111 (G): N 110.726 110.726 109.980 0.746 RESID 111 (G): C 172.771 172.771 173.287 -0.516 RESID 111 (G): CA 44.093 44.093 43.447 0.646 RESID 111 (G): H 9.243 9.243 9.268 -0.025 RESID 112 (P): HA 3.910 3.910 4.158 -0.248 RESID 112 (P): C 179.071 179.071 178.829 0.242 RESID 112 (P): CA 65.955 65.955 65.832 0.123 RESID 112 (P): CB 31.405 31.405 31.824 -0.419 RESID 113 (E): N 117.470 117.470 119.024 -1.554 RESID 113 (E): HA 3.933 3.933 4.116 -0.183 RESID 113 (E): C 179.695 179.695 179.205 0.490 RESID 113 (E): CA 59.633 59.633 60.143 -0.510 RESID 113 (E): CB 27.957 27.957 28.707 -0.750 RESID 113 (E): H 8.895 8.895 8.954 -0.059 RESID 114 (E): N 120.592 120.592 118.760 1.832 RESID 114 (E): HA 3.831 3.831 4.153 -0.322 RESID 114 (E): C 179.784 179.784 179.168 0.616 RESID 114 (E): CA 59.058 59.058 59.252 -0.195 RESID 114 (E): CB 31.022 31.022 29.300 1.722 RESID 114 (E): H 7.404 7.404 8.616 -1.212 RESID 115 (K): N 119.050 119.050 119.453 -0.403 RESID 115 (K): HA 3.754 3.754 4.101 -0.347 RESID 115 (K): C 177.260 177.260 178.963 -1.703 RESID 115 (K): CA 60.591 60.591 59.816 0.776 RESID 115 (K): CB 32.747 32.747 32.407 0.340 RESID 115 (K): H 7.787 7.787 8.284 -0.497 RESID 116 (Q): N 116.815 116.815 119.359 -2.544 RESID 116 (Q): HA 3.652 3.652 4.154 -0.502 RESID 116 (Q): C 177.326 177.326 178.519 -1.193 RESID 116 (Q): CA 57.750 57.750 58.650 -0.900 RESID 116 (Q): CB 28.325 28.325 28.171 0.154 RESID 116 (Q): H 7.999 7.999 8.475 -0.476 RESID 117 (K): N 119.290 119.290 120.321 -1.031 RESID 117 (K): HA 3.966 3.966 4.257 -0.291 RESID 117 (K): C 178.407 178.407 179.052 -0.645 RESID 117 (K): CA 59.059 59.059 58.734 0.325 RESID 117 (K): CB 32.020 32.020 32.037 -0.017 RESID 117 (K): H 7.745 7.745 8.028 -0.283 RESID 118 (L): N 117.143 117.143 119.286 -2.143 RESID 118 (L): HA 3.639 3.639 4.015 -0.376 RESID 118 (L): C 178.387 178.387 178.775 -0.388 RESID 118 (L): CA 58.993 58.993 58.035 0.958 RESID 118 (L): CB 40.814 40.814 41.538 -0.725 RESID 118 (L): H 6.946 6.946 7.396 -0.450 RESID 119 (V): N 117.817 117.817 119.215 -1.398 RESID 119 (V): HA 3.933 3.933 3.518 0.415 RESID 119 (V): C 181.923 181.923 177.654 4.269 RESID 119 (V): CA 65.189 65.189 66.748 -1.559 RESID 119 (V): CB 31.533 31.533 31.473 0.060 RESID 119 (V): H 7.226 7.226 8.410 -1.184 RESID 120 (D): N 124.253 124.253 120.385 3.868 RESID 120 (D): HA 4.138 4.138 4.426 -0.288 RESID 120 (D): C 178.176 178.176 178.605 -0.429 RESID 120 (D): CA 57.525 57.525 57.698 -0.173 RESID 120 (D): CB 40.155 40.155 41.057 -0.902 RESID 120 (D): H 9.072 9.072 8.230 0.842 RESID 121 (E): N 116.083 116.083 117.377 -1.294 RESID 121 (E): HA 4.138 4.138 4.435 -0.297 RESID 121 (E): C 174.770 174.770 175.263 -0.493 RESID 121 (E): CA 55.919 55.919 56.252 -0.333 RESID 121 (E): CB 29.110 29.110 29.700 -0.590 RESID 121 (E): H 7.890 7.890 8.084 -0.194 RESID 122 (K): N 116.507 116.507 114.773 1.734 RESID 122 (K): HA 3.857 3.857 4.118 -0.261 RESID 122 (K): C 175.338 175.338 175.852 -0.514 RESID 122 (K): CA 56.862 56.862 57.059 -0.197 RESID 122 (K): CB 28.704 28.704 29.835 -1.131 RESID 122 (K): H 7.773 7.773 7.397 0.376 RESID 123 (K): N 117.470 117.470 120.208 -2.738 RESID 123 (K): HA 4.343 4.343 4.080 0.263 RESID 123 (K): C 175.043 175.043 176.628 -1.585 RESID 123 (K): CA 53.438 53.438 55.561 -2.123 RESID 123 (K): CB 33.321 33.321 32.036 1.285 RESID 123 (K): H 8.313 8.313 8.099 0.214 RESID 124 (R): N 117.335 117.335 123.308 -5.973 RESID 124 (R): HA 3.910 3.910 4.073 -0.163 RESID 124 (R): C 174.585 174.585 176.119 -1.534 RESID 124 (R): CA 55.658 55.658 56.976 -1.318 RESID 124 (R): CB 31.791 31.791 31.178 0.613 RESID 124 (R): H 7.808 7.808 8.318 -0.510 RESID 125 (F): N 118.241 118.241 118.850 -0.609 RESID 125 (F): HA 4.522 4.522 4.740 -0.218 RESID 125 (F): C 175.775 175.775 175.077 0.698 RESID 125 (F): CA 57.206 57.206 57.383 -0.177 RESID 125 (F): CB 41.560 41.560 41.194 0.366 RESID 125 (F): H 8.751 8.751 8.800 -0.049 RESID 126 (H): N 118.530 118.530 120.718 -2.188 RESID 126 (H): HA 5.353 5.353 5.583 -0.230 RESID 126 (H): C 175.729 175.729 173.991 1.738 RESID 126 (H): CA 54.907 54.907 54.424 0.483 RESID 126 (H): CB 33.130 33.130 32.918 0.212 RESID 126 (H): H 8.361 8.361 9.239 -0.878 RESID 127 (E): N 131.788 131.788 128.566 3.222 RESID 127 (E): HA 3.882 3.882 4.676 -0.794 RESID 127 (E): C 174.793 174.793 174.926 -0.133 RESID 127 (E): CA 55.035 55.035 53.888 1.147 RESID 127 (E): CB 29.170 29.170 31.445 -2.275 RESID 127 (E): H 8.758 8.758 8.825 -0.067 RESID 128 (I): N 128.184 128.184 119.674 8.510 RESID 128 (I): HA 3.985 3.985 4.774 -0.789 RESID 128 (I): C 175.891 175.891 175.198 0.693 RESID 128 (I): CA 60.463 60.463 58.388 2.075 RESID 128 (I): CB 40.488 40.488 38.022 2.466 RESID 128 (I): H 8.703 8.703 8.693 0.010 RESID 129 (A): N 132.539 132.539 129.790 2.749 RESID 129 (A): HA 3.678 3.678 3.944 -0.266 RESID 129 (A): C 177.344 177.344 177.289 0.055 RESID 129 (A): CA 52.736 52.736 52.833 -0.097 RESID 129 (A): CB 16.845 16.845 16.733 0.112 RESID 129 (A): H 9.154 9.154 8.791 0.363 RESID 130 (G): N 102.343 102.343 103.630 -1.287 RESID 130 (G): C 173.476 173.476 174.338 -0.862 RESID 130 (G): CA 45.326 45.326 44.968 0.358 RESID 130 (G): H 8.300 8.300 9.004 -0.704 RESID 131 (R): N 119.821 119.821 121.331 -1.510 RESID 131 (R): HA 4.407 4.407 4.636 -0.229 RESID 131 (R): C 174.194 174.194 174.888 -0.694 RESID 131 (R): CA 53.757 53.757 53.728 0.028 RESID 131 (R): CB 32.641 32.641 31.299 1.342 RESID 131 (R): H 7.432 7.432 7.637 -0.205 RESID 132 (W): N 121.613 121.613 123.575 -1.962 RESID 132 (W): HA 4.660 4.660 5.307 -0.647 RESID 132 (W): C 177.066 177.066 176.657 0.409 RESID 132 (W): CA 58.036 58.036 56.278 1.758 RESID 132 (W): CB 30.384 30.384 31.694 -1.310 RESID 132 (W): H 8.792 8.792 8.843 -0.051 RESID 133 (T): N 113.385 113.385 111.608 1.777 RESID 133 (T): HA 5.672 5.672 5.501 0.171 RESID 133 (T): C 174.072 174.072 173.371 0.701 RESID 133 (T): CA 60.366 60.366 60.277 0.089 RESID 133 (T): CB 74.228 74.228 72.154 2.074 RESID 133 (T): H 8.717 8.717 9.009 -0.292 RESID 134 (G): N 106.120 106.120 108.034 -1.914 RESID 134 (G): C 171.492 171.492 170.961 0.531 RESID 134 (G): CA 44.672 44.672 44.828 -0.156 RESID 134 (G): H 7.801 7.801 8.421 -0.620 RESID 135 (Q): N 121.960 121.960 118.819 3.141 RESID 135 (Q): HA 5.323 5.323 4.671 0.652 RESID 135 (Q): C 174.127 174.127 175.172 -1.045 RESID 135 (Q): CA 55.226 55.226 54.044 1.181 RESID 135 (Q): CB 31.852 31.852 31.483 0.369 RESID 135 (Q): H 6.666 6.666 8.008 -1.342 RESID 136 (C): N 127.144 127.144 120.484 6.660 RESID 136 (C): HA 4.392 4.392 4.787 -0.395 RESID 136 (C): C 174.515 174.515 175.969 -1.454 RESID 136 (C): CA 58.044 58.044 56.538 1.506 RESID 136 (C): CB 30.910 30.910 29.595 1.315 RESID 136 (C): H 9.059 9.059 8.615 0.444 RESID 137 (A): N 120.727 120.727 127.692 -6.965 RESID 137 (A): HA 4.046 4.046 4.164 -0.118 RESID 137 (A): C 180.471 180.471 179.283 1.188 RESID 137 (A): CA 55.263 55.263 55.408 -0.145 RESID 137 (A): CB 18.824 18.824 18.404 0.420 RESID 137 (A): H 9.421 9.421 9.119 0.302 RESID 138 (N): N 118.029 118.029 117.008 1.021 RESID 138 (N): HA 4.350 4.350 4.457 -0.107 RESID 138 (N): C 177.697 177.697 176.850 0.847 RESID 138 (N): CA 55.929 55.929 56.849 -0.920 RESID 138 (N): CB 39.005 39.005 38.632 0.373 RESID 138 (N): H 8.402 8.402 8.138 0.264 RESID 139 (C): N 124.099 124.099 118.249 5.850 RESID 139 (C): HA 3.806 3.806 4.424 -0.618 RESID 139 (C): C 176.922 176.922 177.281 -0.359 RESID 139 (C): CA 63.337 63.337 62.160 1.177 RESID 139 (C): CB 29.362 29.362 26.398 2.964 RESID 139 (C): H 8.566 8.566 8.053 0.513 RESID 140 (W): N 121.992 121.992 122.872 -0.880 RESID 140 (W): HA 4.074 4.074 4.344 -0.270 RESID 140 (W): C 177.459 177.459 177.634 -0.175 RESID 140 (W): CA 58.734 58.734 59.573 -0.839 RESID 140 (W): CB 29.268 29.268 28.960 0.308 RESID 140 (W): H 8.089 8.089 8.845 -0.756 RESID 141 (Q): N 119.840 119.840 116.288 3.552 RESID 141 (Q): HA 3.806 3.806 3.798 0.008 RESID 141 (Q): C 176.723 176.723 177.504 -0.781 RESID 141 (Q): CA 57.206 57.206 58.481 -1.275 RESID 141 (Q): CB 28.640 28.640 28.875 -0.235 RESID 141 (Q): H 7.890 7.890 8.156 -0.266 RESID 142 (R): N 120.052 120.052 119.521 0.531 RESID 142 (R): HA 3.972 3.972 4.354 -0.382 RESID 142 (R): C 177.244 177.244 178.357 -1.113 RESID 142 (R): CA 57.270 57.270 57.209 0.061 RESID 142 (R): CB 30.257 30.257 30.621 -0.364 RESID 142 (R): H 7.801 7.801 8.136 -0.335 RESID 143 (T): N 113.500 113.500 115.899 -2.399 RESID 143 (T): HA 4.037 4.037 4.309 -0.272 RESID 143 (T): C 174.825 174.825 173.918 0.907 RESID 143 (T): CA 62.851 62.851 62.468 0.383 RESID 143 (T): CB 69.717 69.717 68.154 1.563 RESID 143 (T): H 7.821 7.821 8.127 -0.306 RESID 144 (R): N 122.846 122.846 123.219 -0.373 RESID 144 (R): HA 4.005 4.005 4.232 -0.227 RESID 144 (R): C 176.534 176.534 175.840 0.694 RESID 144 (R): CA 56.504 56.504 55.618 0.886 RESID 144 (R): CB 30.320 30.320 30.818 -0.498 RESID 144 (R): H 7.931 7.931 7.431 0.500 RESID 145 (Q): N 121.054 121.054 124.675 -3.621 RESID 145 (Q): HA 4.010 4.010 4.301 -0.291 RESID 145 (Q): C 176.146 176.146 175.892 0.254 RESID 145 (Q): CA 56.057 56.057 56.560 -0.503 RESID 145 (Q): CB 29.170 29.170 28.579 0.591 RESID 145 (Q): H 8.177 8.177 8.709 -0.532 RESID 146 (R): N 121.748 121.748 125.034 -3.286 RESID 146 (R): HA 3.976 3.976 4.433 -0.457 RESID 146 (R): C 176.046 176.046 175.940 0.106 RESID 146 (R): CA 56.312 56.312 54.525 1.788 RESID 146 (R): CB 30.511 30.511 29.426 1.085 RESID 146 (R): H 8.197 8.197 8.493 -0.296 RESID 147 (N): N 119.204 119.204 122.677 -3.473 RESID 147 (N): HA 4.451 4.451 4.755 -0.304 RESID 147 (N): C 175.207 175.207 174.940 0.267 RESID 147 (N): CA 53.247 53.247 52.519 0.728 RESID 147 (N): CB 38.558 38.558 40.352 -1.794 RESID 147 (N): H 8.313 8.313 8.431 -0.118 RESID 148 (E): N 120.919 120.919 121.180 -0.261 RESID 148 (E): HA 4.087 4.087 4.342 -0.255 RESID 148 (E): C 176.534 176.534 175.251 1.283 RESID 148 (E): CA 56.759 56.759 56.673 0.086 RESID 148 (E): CB 30.128 30.128 28.144 1.984 RESID 148 (E): H 8.252 8.252 8.578 -0.326 RESID 149 (T): N 114.946 114.946 118.296 -3.350 RESID 149 (T): HA 4.052 4.052 4.472 -0.420 RESID 149 (T): C 174.203 174.203 173.362 0.841 RESID 149 (T): CA 62.066 62.066 61.720 0.346 RESID 149 (T): CB 69.651 69.651 70.081 -0.430 RESID 149 (T): H 8.033 8.033 8.498 -0.465 RESID 150 (Q): N 123.810 123.810 127.161 -3.351 RESID 150 (Q): HA 4.151 4.151 4.310 -0.159 RESID 150 (Q): C 174.893 174.893 174.495 0.398 RESID 150 (Q): CA 55.801 55.801 56.430 -0.629 RESID 150 (Q): CB 29.362 29.362 28.053 1.309 RESID 150 (Q): H 8.231 8.231 8.620 -0.389 N HA C CA CB H RESID 79 (M): -3.028 -0.146 0.123 0.699 0.198 -0.850 RESID 80 (S): -2.360 -0.998 0.195 0.744 -0.154 0.045 RESID 81 (R): -6.301 -0.208 0.508 1.545 -0.627 -0.118 RESID 82 (S): -1.763 -0.445 0.441 0.342 0.280 -0.384 RESID 83 (V): -3.456 -0.437 0.860 -1.545 0.889 0.010 RESID 84 (Y): -0.340 -0.161 0.510 0.449 -2.061 0.304 RESID 85 (G): 0.506 ----- -0.828 0.426 ----- 2.272 RESID 86 (T): -5.063 -0.273 1.616 -1.281 -0.568 -0.293 RESID 87 (T): 2.868 -0.570 -0.566 -0.400 -0.750 -1.173 RESID 88 (L): 0.340 -0.555 0.649 -1.056 -0.202 -0.277 RESID 89 (E): 1.420 -0.017 0.120 -0.126 0.211 -0.522 RESID 90 (A): -0.632 -0.339 0.910 0.449 -0.994 -0.185 RESID 91 (I): -2.503 -0.347 0.000 0.584 1.425 -0.315 RESID 92 (T): -4.268 -0.470 0.540 0.538 0.929 -0.523 RESID 93 (K): -1.211 -0.549 -0.161 -0.631 -2.360 -0.112 RESID 94 (K): -1.124 -0.137 -2.047 0.080 3.425 -0.094 RESID 95 (S): -7.008 -0.794 0.543 -1.469 0.165 -0.809 RESID 96 (L): 1.434 -0.248 0.582 -0.978 0.730 1.326 RESID 97 (Y): -2.609 -0.386 -1.494 -1.168 -1.072 -0.486 RESID 98 (D): -1.625 -0.002 -0.008 -0.794 0.136 -0.559 RESID 99 (L): -0.403 -0.338 0.370 -1.147 2.707 -1.206 RESID 100 (S): ----- -0.149 -0.413 -0.615 -0.469 ----- RESID 101 (I): 2.553 -0.024 -0.842 -1.196 1.869 0.793 RESID 102 (R): -0.474 -0.560 0.140 0.181 -0.602 -0.686 RESID 103 (C): 0.768 -0.561 1.181 0.251 2.750 -0.175 RESID 104 (H): 0.281 -0.307 -1.980 -0.457 -0.316 -0.167 RESID 105 (R): 4.954 -0.372 0.769 0.946 -1.556 0.427 RESID 106 (C): 0.585 -0.103 1.299 0.170 3.254 0.224 RESID 107 (Q): 0.688 0.044 -0.186 1.023 -0.038 -1.008 RESID 108 (R): 4.366 -0.245 2.686 1.917 -0.882 0.206 RESID 109 (P): ----- -0.424 0.794 0.314 -0.833 ----- RESID 110 (L): -0.896 -0.186 0.783 -0.322 0.545 0.450 RESID 111 (G): 0.746 ----- -0.516 0.646 ----- -0.025 RESID 112 (P): ----- -0.248 0.242 0.123 -0.419 ----- RESID 113 (E): -1.554 -0.183 0.490 -0.510 -0.750 -0.059 RESID 114 (E): 1.832 -0.322 0.616 -0.195 1.722 -1.212 RESID 115 (K): -0.403 -0.347 -1.703 0.776 0.340 -0.497 RESID 116 (Q): -2.544 -0.502 -1.193 -0.900 0.154 -0.476 RESID 117 (K): -1.031 -0.291 -0.645 0.325 -0.017 -0.283 RESID 118 (L): -2.143 -0.376 -0.388 0.958 -0.725 -0.450 RESID 119 (V): -1.398 0.415 4.269 -1.559 0.060 -1.184 RESID 120 (D): 3.868 -0.288 -0.429 -0.173 -0.902 0.842 RESID 121 (E): -1.294 -0.297 -0.493 -0.333 -0.590 -0.194 RESID 122 (K): 1.734 -0.261 -0.514 -0.197 -1.131 0.376 RESID 123 (K): -2.738 0.263 -1.585 -2.123 1.285 0.214 RESID 124 (R): -5.973 -0.163 -1.534 -1.318 0.613 -0.510 RESID 125 (F): -0.609 -0.218 0.698 -0.177 0.366 -0.049 RESID 126 (H): -2.188 -0.230 1.738 0.483 0.212 -0.878 RESID 127 (E): 3.222 -0.794 -0.133 1.147 -2.275 -0.067 RESID 128 (I): 8.510 -0.789 0.693 2.075 2.466 0.010 RESID 129 (A): 2.749 -0.266 0.055 -0.097 0.112 0.363 RESID 130 (G): -1.287 ----- -0.862 0.358 ----- -0.704 RESID 131 (R): -1.510 -0.229 -0.694 0.028 1.342 -0.205 RESID 132 (W): -1.962 -0.647 0.409 1.758 -1.310 -0.051 RESID 133 (T): 1.777 0.171 0.701 0.089 2.074 -0.292 RESID 134 (G): -1.914 ----- 0.531 -0.156 ----- -0.620 RESID 135 (Q): 3.141 0.652 -1.045 1.181 0.369 -1.342 RESID 136 (C): 6.660 -0.395 -1.454 1.506 1.315 0.444 RESID 137 (A): -6.965 -0.118 1.188 -0.145 0.420 0.302 RESID 138 (N): 1.021 -0.107 0.847 -0.920 0.373 0.264 RESID 139 (C): 5.850 -0.618 -0.359 1.177 2.964 0.513 RESID 140 (W): -0.880 -0.270 -0.175 -0.839 0.308 -0.756 RESID 141 (Q): 3.552 0.008 -0.781 -1.275 -0.235 -0.266 RESID 142 (R): 0.531 -0.382 -1.113 0.061 -0.364 -0.335 RESID 143 (T): -2.399 -0.272 0.907 0.383 1.563 -0.306 RESID 144 (R): -0.373 -0.227 0.694 0.886 -0.498 0.500 RESID 145 (Q): -3.621 -0.291 0.254 -0.503 0.591 -0.532 RESID 146 (R): -3.286 -0.457 0.106 1.788 1.085 -0.296 RESID 147 (N): -3.473 -0.304 0.267 0.728 -1.794 -0.118 RESID 148 (E): -0.261 -0.255 1.283 0.086 1.984 -0.326 RESID 149 (T): -3.350 -0.420 0.841 0.346 -0.430 -0.465 RESID 150 (Q): -3.351 -0.159 0.398 -0.629 1.309 -0.389 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 69 Average Difference: 0.516 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 77 Average Difference: 0.267 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 73 Average Difference: -0.130 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 73 Average Difference: -0.057 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 69 Average Difference: -0.249 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 69 Average Difference: 0.188 +/- 0.596 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.604 -0.257 RESID 78 (H): C 175.140 175.140 173.797 1.343 RESID 78 (H): CA 56.358 56.358 55.786 0.572 RESID 78 (H): CB 30.889 30.889 28.151 2.739 RESID 79 (M): N 122.047 122.047 120.478 1.569 RESID 79 (M): HA 4.344 4.344 4.642 -0.298 RESID 79 (M): C 175.632 175.632 175.278 0.354 RESID 79 (M): CA 55.001 55.001 54.114 0.887 RESID 79 (M): CB 32.569 32.569 36.238 -3.669 RESID 79 (M): H 8.080 8.080 7.689 0.391 RESID 80 (S): N 118.202 118.202 119.951 -1.749 RESID 80 (S): HA 4.176 4.176 4.900 -0.724 RESID 80 (S): C 174.383 174.383 174.225 0.158 RESID 80 (S): CA 58.292 58.292 59.052 -0.760 RESID 80 (S): CB 63.528 63.528 63.284 0.244 RESID 80 (S): H 8.382 8.382 8.586 -0.204 RESID 81 (R): N 121.228 121.228 126.884 -5.656 RESID 81 (R): HA 4.327 4.327 4.481 -0.153 RESID 81 (R): C 175.037 175.037 174.591 0.446 RESID 81 (R): CA 56.631 56.631 54.572 2.059 RESID 81 (R): CB 33.641 33.641 33.034 0.607 RESID 81 (R): H 7.978 7.978 8.498 -0.520 RESID 82 (S): N 118.087 118.087 120.877 -2.790 RESID 82 (S): HA 5.417 5.417 5.602 -0.185 RESID 82 (S): C 174.388 174.388 173.850 0.538 RESID 82 (S): CA 57.461 57.461 56.774 0.687 RESID 82 (S): CB 64.295 64.295 63.766 0.529 RESID 82 (S): H 8.272 8.272 8.539 -0.267 RESID 83 (V): N 115.639 115.639 117.480 -1.841 RESID 83 (V): HA 4.662 4.662 4.597 0.065 RESID 83 (V): C 174.683 174.683 174.014 0.669 RESID 83 (V): CA 58.077 58.077 59.412 -1.335 RESID 83 (V): CB 36.499 36.499 35.451 1.048 RESID 83 (V): H 8.765 8.765 8.649 0.116 RESID 84 (Y): N 119.744 119.744 118.391 1.353 RESID 84 (Y): HA 4.752 4.752 4.930 -0.178 RESID 84 (Y): C 178.164 178.164 178.317 -0.153 RESID 84 (Y): CA 58.228 58.228 58.434 -0.207 RESID 84 (Y): CB 38.941 38.941 39.056 -0.115 RESID 84 (Y): H 8.382 8.382 7.791 0.591 RESID 85 (G): N 110.032 110.032 109.978 0.054 RESID 85 (G): C 174.644 174.644 175.688 -1.044 RESID 85 (G): CA 48.393 48.393 48.046 0.347 RESID 85 (G): H 10.672 10.672 9.362 1.310 RESID 86 (T): N 111.381 111.381 117.637 -6.256 RESID 86 (T): HA 3.910 3.910 4.326 -0.416 RESID 86 (T): C 177.451 177.451 176.490 0.961 RESID 86 (T): CA 64.747 64.747 65.498 -0.751 RESID 86 (T): CB 68.016 68.016 68.216 -0.201 RESID 86 (T): H 8.074 8.074 8.290 -0.216 RESID 87 (T): N 120.650 120.650 119.277 1.373 RESID 87 (T): HA 3.831 3.831 4.223 -0.392 RESID 87 (T): C 175.137 175.137 176.098 -0.961 RESID 87 (T): CA 65.061 65.061 66.140 -1.079 RESID 87 (T): CB 68.510 68.510 68.705 -0.195 RESID 87 (T): H 6.919 6.919 8.167 -1.248 RESID 88 (L): N 123.348 123.348 122.645 0.703 RESID 88 (L): HA 3.223 3.223 3.898 -0.675 RESID 88 (L): C 179.473 179.473 178.906 0.567 RESID 88 (L): CA 57.525 57.525 58.437 -0.912 RESID 88 (L): CB 40.410 40.410 40.819 -0.409 RESID 88 (L): H 7.780 7.780 7.963 -0.183 RESID 89 (E): N 119.359 119.359 117.938 1.421 RESID 89 (E): HA 3.908 3.908 4.166 -0.258 RESID 89 (E): C 178.952 178.952 178.445 0.507 RESID 89 (E): CA 59.122 59.122 58.913 0.209 RESID 89 (E): CB 29.170 29.170 29.233 -0.063 RESID 89 (E): H 7.736 7.736 8.072 -0.336 RESID 90 (A): N 122.172 122.172 122.073 0.099 RESID 90 (A): HA 3.882 3.882 4.254 -0.372 RESID 90 (A): C 180.416 180.416 179.661 0.755 RESID 90 (A): CA 54.652 54.652 54.273 0.379 RESID 90 (A): CB 17.930 17.930 18.633 -0.702 RESID 90 (A): H 7.069 7.069 7.391 -0.322 RESID 91 (I): N 116.892 116.892 118.595 -1.703 RESID 91 (I): HA 3.537 3.537 3.796 -0.259 RESID 91 (I): C 178.374 178.374 178.279 0.095 RESID 91 (I): CA 64.806 64.806 64.644 0.161 RESID 91 (I): CB 39.261 39.261 38.294 0.967 RESID 91 (I): H 8.190 8.190 8.692 -0.502 RESID 92 (T): N 107.469 107.469 112.904 -5.435 RESID 92 (T): HA 3.857 3.857 4.339 -0.482 RESID 92 (T): C 175.415 175.415 174.503 0.912 RESID 92 (T): CA 62.826 62.826 63.271 -0.445 RESID 92 (T): CB 71.064 71.064 69.367 1.697 RESID 92 (T): H 7.500 7.500 8.008 -0.508 RESID 93 (K): N 116.931 116.931 116.769 0.162 RESID 93 (K): HA 3.588 3.588 4.138 -0.550 RESID 93 (K): C 174.891 174.891 174.927 -0.036 RESID 93 (K): CA 57.293 57.293 57.995 -0.702 RESID 93 (K): CB 28.848 28.848 31.286 -2.438 RESID 93 (K): H 7.602 7.602 7.814 -0.212 RESID 94 (K): N 118.742 118.742 119.534 -0.792 RESID 94 (K): HA 4.266 4.266 4.570 -0.304 RESID 94 (K): C 174.268 174.268 176.446 -2.178 RESID 94 (K): CA 54.077 54.077 53.544 0.533 RESID 94 (K): CB 36.578 36.578 33.676 2.902 RESID 94 (K): H 7.541 7.541 7.448 0.093 RESID 95 (S): N 112.229 112.229 119.308 -7.079 RESID 95 (S): HA 4.049 4.049 4.417 -0.367 RESID 95 (S): C 176.801 176.801 175.666 1.135 RESID 95 (S): CA 56.769 56.769 57.944 -1.175 RESID 95 (S): CB 63.965 63.965 63.450 0.515 RESID 95 (S): H 8.095 8.095 8.996 -0.901 RESID 96 (L): N 125.872 125.872 121.810 4.062 RESID 96 (L): HA 3.423 3.423 3.828 -0.405 RESID 96 (L): C 178.974 178.974 178.290 0.684 RESID 96 (L): CA 57.461 57.461 57.633 -0.172 RESID 96 (L): CB 41.943 41.943 41.406 0.537 RESID 96 (L): H 9.681 9.681 9.082 0.599 RESID 97 (Y): N 115.081 115.081 116.839 -1.758 RESID 97 (Y): HA 3.614 3.614 4.126 -0.512 RESID 97 (Y): C 175.808 175.808 176.100 -0.292 RESID 97 (Y): CA 60.300 60.300 60.757 -0.457 RESID 97 (Y): CB 37.153 37.153 38.524 -1.371 RESID 97 (Y): H 7.650 7.650 8.196 -0.546 RESID 98 (D): N 117.258 117.258 118.390 -1.132 RESID 98 (D): HA 4.368 4.368 4.452 -0.084 RESID 98 (D): C 176.124 176.124 176.698 -0.574 RESID 98 (D): CA 54.873 54.873 55.777 -0.904 RESID 98 (D): CB 41.861 41.861 42.288 -0.427 RESID 98 (D): H 7.391 7.391 7.827 -0.436 RESID 99 (L): N 122.018 122.018 122.740 -0.722 RESID 99 (L): HA 3.945 3.945 4.282 -0.337 RESID 99 (L): C 175.802 175.802 175.725 0.077 RESID 99 (L): CA 54.285 54.285 54.787 -0.502 RESID 99 (L): CB 43.953 43.953 41.257 2.696 RESID 99 (L): H 6.973 6.973 7.795 -0.822 RESID 100 (S): HA 4.221 4.221 4.586 -0.365 RESID 100 (S): C 173.633 173.633 174.019 -0.386 RESID 100 (S): CA 57.334 57.334 58.187 -0.853 RESID 100 (S): CB 61.954 61.954 62.600 -0.646 RESID 101 (I): N 128.955 128.955 124.241 4.714 RESID 101 (I): HA 4.304 4.304 4.297 0.007 RESID 101 (I): C 174.538 174.538 174.873 -0.335 RESID 101 (I): CA 59.633 59.633 60.386 -0.753 RESID 101 (I): CB 40.729 40.729 39.614 1.115 RESID 101 (I): H 8.450 8.450 7.572 0.878 RESID 102 (R): N 124.504 124.504 121.725 2.779 RESID 102 (R): HA 4.765 4.765 5.237 -0.472 RESID 102 (R): C 175.580 175.580 176.016 -0.436 RESID 102 (R): CA 54.013 54.013 54.348 -0.335 RESID 102 (R): CB 32.938 32.938 33.917 -0.980 RESID 102 (R): H 7.650 7.650 8.418 -0.768 RESID 103 (C): N 123.039 123.039 118.444 4.595 RESID 103 (C): HA 4.330 4.330 5.663 -1.333 RESID 103 (C): C 178.309 178.309 175.865 2.444 RESID 103 (C): CA 58.611 58.611 55.706 2.905 RESID 103 (C): CB 30.803 30.803 30.073 0.730 RESID 103 (C): H 8.505 8.505 8.295 0.210 RESID 104 (H): N 128.205 128.205 119.826 8.379 RESID 104 (H): HA 3.988 3.988 4.585 -0.597 RESID 104 (H): C 174.578 174.578 175.513 -0.935 RESID 104 (H): CA 58.611 58.611 56.538 2.072 RESID 104 (H): CB 29.409 29.409 29.604 -0.195 RESID 104 (H): H 8.687 8.687 8.957 -0.270 RESID 105 (R): N 122.904 122.904 119.177 3.727 RESID 105 (R): HA 4.074 4.074 4.460 -0.386 RESID 105 (R): C 177.144 177.144 176.476 0.668 RESID 105 (R): CA 57.927 57.927 57.200 0.726 RESID 105 (R): CB 30.044 30.044 31.355 -1.312 RESID 105 (R): H 8.313 8.313 7.848 0.465 RESID 106 (C): N 117.302 117.302 115.491 1.811 RESID 106 (C): HA 4.611 4.611 4.914 -0.303 RESID 106 (C): C 176.169 176.169 173.828 2.341 RESID 106 (C): CA 59.123 59.123 58.526 0.597 RESID 106 (C): CB 31.987 31.987 28.953 3.034 RESID 106 (C): H 7.774 7.774 8.062 -0.288 RESID 107 (Q): N 114.676 114.676 114.827 -0.151 RESID 107 (Q): HA 3.972 3.972 4.092 -0.120 RESID 107 (Q): C 174.214 174.214 174.484 -0.270 RESID 107 (Q): CA 58.012 58.012 56.819 1.193 RESID 107 (Q): CB 25.775 25.775 26.100 -0.325 RESID 107 (Q): H 7.445 7.445 8.190 -0.745 RESID 108 (R): N 123.216 123.216 118.951 4.265 RESID 108 (R): HA 4.418 4.418 4.909 -0.491 RESID 108 (R): C 176.328 176.328 173.609 2.719 RESID 108 (R): CA 55.812 55.812 53.189 2.623 RESID 108 (R): CB 29.930 29.930 31.154 -1.224 RESID 108 (R): H 8.198 8.198 7.658 0.540 RESID 109 (P): HA 4.328 4.328 4.866 -0.538 RESID 109 (P): C 177.207 177.207 176.480 0.727 RESID 109 (P): CA 62.890 62.890 62.209 0.681 RESID 109 (P): CB 31.342 31.342 32.430 -1.088 RESID 110 (L): N 125.120 125.120 125.138 -0.018 RESID 110 (L): HA 4.202 4.202 4.446 -0.244 RESID 110 (L): C 178.519 178.519 177.554 0.965 RESID 110 (L): CA 55.226 55.226 55.215 0.011 RESID 110 (L): CB 42.773 42.773 40.554 2.219 RESID 110 (L): H 8.970 8.970 8.912 0.058 RESID 111 (G): N 110.726 110.726 111.450 -0.724 RESID 111 (G): C 172.771 172.771 173.491 -0.720 RESID 111 (G): CA 44.093 44.093 43.997 0.096 RESID 111 (G): H 9.243 9.243 9.267 -0.024 RESID 112 (P): HA 3.910 3.910 4.189 -0.279 RESID 112 (P): C 179.071 179.071 178.891 0.180 RESID 112 (P): CA 65.955 65.955 65.753 0.202 RESID 112 (P): CB 31.405 31.405 31.832 -0.427 RESID 113 (E): N 117.470 117.470 119.149 -1.679 RESID 113 (E): HA 3.933 3.933 4.110 -0.177 RESID 113 (E): C 179.695 179.695 179.275 0.420 RESID 113 (E): CA 59.633 59.633 60.149 -0.516 RESID 113 (E): CB 27.957 27.957 28.732 -0.775 RESID 113 (E): H 8.895 8.895 8.955 -0.060 RESID 114 (E): N 120.592 120.592 119.199 1.393 RESID 114 (E): HA 3.831 3.831 4.066 -0.235 RESID 114 (E): C 179.784 179.784 178.995 0.789 RESID 114 (E): CA 59.058 59.058 59.323 -0.265 RESID 114 (E): CB 31.022 31.022 29.189 1.833 RESID 114 (E): H 7.404 7.404 8.653 -1.249 RESID 115 (K): N 119.050 119.050 120.201 -1.151 RESID 115 (K): HA 3.754 3.754 4.017 -0.263 RESID 115 (K): C 177.260 177.260 179.010 -1.750 RESID 115 (K): CA 60.591 60.591 59.895 0.696 RESID 115 (K): CB 32.747 32.747 32.454 0.293 RESID 115 (K): H 7.787 7.787 8.468 -0.681 RESID 116 (Q): N 116.815 116.815 119.064 -2.249 RESID 116 (Q): HA 3.652 3.652 4.164 -0.512 RESID 116 (Q): C 177.326 177.326 178.608 -1.282 RESID 116 (Q): CA 57.750 57.750 58.592 -0.842 RESID 116 (Q): CB 28.325 28.325 28.363 -0.038 RESID 116 (Q): H 7.999 7.999 8.444 -0.445 RESID 117 (K): N 119.290 119.290 120.799 -1.509 RESID 117 (K): HA 3.966 3.966 4.271 -0.305 RESID 117 (K): C 178.407 178.407 179.160 -0.753 RESID 117 (K): CA 59.059 59.059 58.048 1.011 RESID 117 (K): CB 32.020 32.020 32.278 -0.258 RESID 117 (K): H 7.745 7.745 7.902 -0.157 RESID 118 (L): N 117.143 117.143 120.686 -3.543 RESID 118 (L): HA 3.639 3.639 3.567 0.072 RESID 118 (L): C 178.387 178.387 178.859 -0.472 RESID 118 (L): CA 58.993 58.993 58.161 0.832 RESID 118 (L): CB 40.814 40.814 41.629 -0.815 RESID 118 (L): H 6.946 6.946 8.276 -1.330 RESID 119 (V): N 117.817 117.817 118.977 -1.160 RESID 119 (V): HA 3.933 3.933 3.606 0.327 RESID 119 (V): C 181.923 181.923 177.538 4.385 RESID 119 (V): CA 65.189 65.189 66.407 -1.218 RESID 119 (V): CB 31.533 31.533 31.527 0.006 RESID 119 (V): H 7.226 7.226 8.232 -1.006 RESID 120 (D): N 124.253 124.253 120.408 3.845 RESID 120 (D): HA 4.138 4.138 4.403 -0.265 RESID 120 (D): C 178.176 178.176 178.620 -0.444 RESID 120 (D): CA 57.525 57.525 57.718 -0.193 RESID 120 (D): CB 40.155 40.155 41.094 -0.939 RESID 120 (D): H 9.072 9.072 8.108 0.964 RESID 121 (E): N 116.083 116.083 117.523 -1.440 RESID 121 (E): HA 4.138 4.138 4.415 -0.277 RESID 121 (E): C 174.770 174.770 175.640 -0.870 RESID 121 (E): CA 55.919 55.919 56.066 -0.146 RESID 121 (E): CB 29.110 29.110 30.116 -1.006 RESID 121 (E): H 7.890 7.890 8.067 -0.177 RESID 122 (K): N 116.507 116.507 116.573 -0.066 RESID 122 (K): HA 3.857 3.857 3.950 -0.093 RESID 122 (K): C 175.338 175.338 175.658 -0.320 RESID 122 (K): CA 56.862 56.862 56.889 -0.027 RESID 122 (K): CB 28.704 28.704 29.336 -0.632 RESID 122 (K): H 7.773 7.773 7.727 0.046 RESID 123 (K): N 117.470 117.470 119.869 -2.399 RESID 123 (K): HA 4.343 4.343 4.240 0.103 RESID 123 (K): C 175.043 175.043 176.526 -1.483 RESID 123 (K): CA 53.438 53.438 54.793 -1.355 RESID 123 (K): CB 33.321 33.321 33.269 0.052 RESID 123 (K): H 8.313 8.313 8.208 0.105 RESID 124 (R): N 117.335 117.335 120.124 -2.789 RESID 124 (R): HA 3.910 3.910 4.729 -0.819 RESID 124 (R): C 174.585 174.585 176.006 -1.421 RESID 124 (R): CA 55.658 55.658 55.075 0.583 RESID 124 (R): CB 31.791 31.791 32.668 -0.877 RESID 124 (R): H 7.808 7.808 8.282 -0.474 RESID 125 (F): N 118.241 118.241 119.322 -1.081 RESID 125 (F): HA 4.522 4.522 4.727 -0.205 RESID 125 (F): C 175.775 175.775 174.910 0.865 RESID 125 (F): CA 57.206 57.206 57.273 -0.067 RESID 125 (F): CB 41.560 41.560 41.602 -0.042 RESID 125 (F): H 8.751 8.751 8.804 -0.053 RESID 126 (H): N 118.530 118.530 120.192 -1.662 RESID 126 (H): HA 5.353 5.353 5.521 -0.168 RESID 126 (H): C 175.729 175.729 173.909 1.820 RESID 126 (H): CA 54.907 54.907 54.477 0.430 RESID 126 (H): CB 33.130 33.130 33.145 -0.015 RESID 126 (H): H 8.361 8.361 9.482 -1.121 RESID 127 (E): N 131.788 131.788 128.446 3.342 RESID 127 (E): HA 3.882 3.882 4.433 -0.551 RESID 127 (E): C 174.793 174.793 175.034 -0.241 RESID 127 (E): CA 55.035 55.035 54.894 0.141 RESID 127 (E): CB 29.170 29.170 30.968 -1.798 RESID 127 (E): H 8.758 8.758 8.969 -0.211 RESID 128 (I): N 128.184 128.184 119.907 8.277 RESID 128 (I): HA 3.985 3.985 4.776 -0.791 RESID 128 (I): C 175.891 175.891 175.248 0.643 RESID 128 (I): CA 60.463 60.463 59.212 1.250 RESID 128 (I): CB 40.488 40.488 40.368 0.120 RESID 128 (I): H 8.703 8.703 8.764 -0.061 RESID 129 (A): N 132.539 132.539 128.716 3.823 RESID 129 (A): HA 3.678 3.678 3.375 0.303 RESID 129 (A): C 177.344 177.344 177.374 -0.030 RESID 129 (A): CA 52.736 52.736 52.681 0.055 RESID 129 (A): CB 16.845 16.845 17.005 -0.160 RESID 129 (A): H 9.154 9.154 8.692 0.462 RESID 130 (G): N 102.343 102.343 104.446 -2.103 RESID 130 (G): C 173.476 173.476 173.281 0.195 RESID 130 (G): CA 45.326 45.326 44.763 0.563 RESID 130 (G): H 8.300 8.300 8.240 0.060 RESID 131 (R): N 119.821 119.821 119.607 0.214 RESID 131 (R): HA 4.407 4.407 4.619 -0.212 RESID 131 (R): C 174.194 174.194 174.437 -0.243 RESID 131 (R): CA 53.757 53.757 54.004 -0.247 RESID 131 (R): CB 32.641 32.641 32.755 -0.114 RESID 131 (R): H 7.432 7.432 7.530 -0.098 RESID 132 (W): N 121.613 121.613 125.121 -3.508 RESID 132 (W): HA 4.660 4.660 5.156 -0.496 RESID 132 (W): C 177.066 177.066 176.698 0.368 RESID 132 (W): CA 58.036 58.036 56.955 1.081 RESID 132 (W): CB 30.384 30.384 31.266 -0.882 RESID 132 (W): H 8.792 8.792 8.684 0.108 RESID 133 (T): N 113.385 113.385 114.758 -1.373 RESID 133 (T): HA 5.672 5.672 4.763 0.909 RESID 133 (T): C 174.072 174.072 173.049 1.023 RESID 133 (T): CA 60.366 60.366 61.723 -1.357 RESID 133 (T): CB 74.228 74.228 72.140 2.088 RESID 133 (T): H 8.717 8.717 8.474 0.243 RESID 134 (G): N 106.120 106.120 109.581 -3.461 RESID 134 (G): C 171.492 171.492 171.260 0.232 RESID 134 (G): CA 44.672 44.672 44.582 0.090 RESID 134 (G): H 7.801 7.801 7.999 -0.198 RESID 135 (Q): N 121.960 121.960 118.775 3.185 RESID 135 (Q): HA 5.323 5.323 4.709 0.614 RESID 135 (Q): C 174.127 174.127 174.392 -0.265 RESID 135 (Q): CA 55.226 55.226 54.349 0.877 RESID 135 (Q): CB 31.852 31.852 31.092 0.760 RESID 135 (Q): H 6.666 6.666 8.263 -1.597 RESID 136 (C): N 127.144 127.144 122.362 4.782 RESID 136 (C): HA 4.392 4.392 4.740 -0.348 RESID 136 (C): C 174.515 174.515 176.245 -1.730 RESID 136 (C): CA 58.044 58.044 56.695 1.349 RESID 136 (C): CB 30.910 30.910 30.022 0.888 RESID 136 (C): H 9.059 9.059 8.784 0.275 RESID 137 (A): N 120.727 120.727 126.692 -5.965 RESID 137 (A): HA 4.046 4.046 4.381 -0.335 RESID 137 (A): C 180.471 180.471 179.692 0.779 RESID 137 (A): CA 55.263 55.263 55.066 0.197 RESID 137 (A): CB 18.824 18.824 19.018 -0.194 RESID 137 (A): H 9.421 9.421 8.810 0.611 RESID 138 (N): N 118.029 118.029 117.629 0.400 RESID 138 (N): HA 4.350 4.350 4.396 -0.046 RESID 138 (N): C 177.697 177.697 176.198 1.499 RESID 138 (N): CA 55.929 55.929 56.774 -0.845 RESID 138 (N): CB 39.005 39.005 38.605 0.400 RESID 138 (N): H 8.402 8.402 9.286 -0.884 RESID 139 (C): N 124.099 124.099 113.989 10.110 RESID 139 (C): HA 3.806 3.806 4.690 -0.884 RESID 139 (C): C 176.922 176.922 176.604 0.318 RESID 139 (C): CA 63.337 63.337 59.072 4.265 RESID 139 (C): CB 29.362 29.362 27.449 1.913 RESID 139 (C): H 8.566 8.566 7.663 0.903 RESID 140 (W): N 121.992 121.992 123.258 -1.266 RESID 140 (W): HA 4.074 4.074 4.318 -0.244 RESID 140 (W): C 177.459 177.459 177.868 -0.409 RESID 140 (W): CA 58.734 58.734 60.550 -1.815 RESID 140 (W): CB 29.268 29.268 29.311 -0.043 RESID 140 (W): H 8.089 8.089 8.665 -0.576 RESID 141 (Q): N 119.840 119.840 117.122 2.718 RESID 141 (Q): HA 3.806 3.806 4.031 -0.225 RESID 141 (Q): C 176.723 176.723 177.005 -0.282 RESID 141 (Q): CA 57.206 57.206 57.141 0.065 RESID 141 (Q): CB 28.640 28.640 28.396 0.244 RESID 141 (Q): H 7.890 7.890 8.053 -0.163 RESID 142 (R): N 120.052 120.052 116.565 3.487 RESID 142 (R): HA 3.972 3.972 4.244 -0.272 RESID 142 (R): C 177.244 177.244 177.064 0.180 RESID 142 (R): CA 57.270 57.270 56.250 1.020 RESID 142 (R): CB 30.257 30.257 30.029 0.228 RESID 142 (R): H 7.801 7.801 7.499 0.302 RESID 143 (T): N 113.500 113.500 114.025 -0.525 RESID 143 (T): HA 4.037 4.037 4.390 -0.353 RESID 143 (T): C 174.825 174.825 174.778 0.047 RESID 143 (T): CA 62.851 62.851 63.606 -0.755 RESID 143 (T): CB 69.717 69.717 70.398 -0.681 RESID 143 (T): H 7.821 7.821 7.794 0.027 RESID 144 (R): N 122.846 122.846 120.384 2.462 RESID 144 (R): HA 4.005 4.005 4.569 -0.564 RESID 144 (R): C 176.534 176.534 173.288 3.246 RESID 144 (R): CA 56.504 56.504 54.176 2.328 RESID 144 (R): CB 30.320 30.320 33.794 -3.474 RESID 144 (R): H 7.931 7.931 8.199 -0.268 RESID 145 (Q): N 121.054 121.054 122.942 -1.888 RESID 145 (Q): HA 4.010 4.010 4.213 -0.203 RESID 145 (Q): C 176.146 176.146 174.568 1.578 RESID 145 (Q): CA 56.057 56.057 54.832 1.225 RESID 145 (Q): CB 29.170 29.170 30.807 -1.637 RESID 145 (Q): H 8.177 8.177 8.417 -0.240 RESID 146 (R): N 121.748 121.748 126.735 -4.987 RESID 146 (R): HA 3.976 3.976 4.449 -0.473 RESID 146 (R): C 176.046 176.046 175.700 0.346 RESID 146 (R): CA 56.312 56.312 54.917 1.395 RESID 146 (R): CB 30.511 30.511 30.191 0.320 RESID 146 (R): H 8.197 8.197 9.023 -0.826 RESID 147 (N): N 119.204 119.204 121.728 -2.524 RESID 147 (N): HA 4.451 4.451 4.848 -0.397 RESID 147 (N): C 175.207 175.207 174.587 0.620 RESID 147 (N): CA 53.247 53.247 52.497 0.750 RESID 147 (N): CB 38.558 38.558 42.051 -3.494 RESID 147 (N): H 8.313 8.313 8.156 0.157 RESID 148 (E): N 120.919 120.919 118.897 2.022 RESID 148 (E): HA 4.087 4.087 4.165 -0.078 RESID 148 (E): C 176.534 176.534 176.277 0.257 RESID 148 (E): CA 56.759 56.759 57.772 -1.013 RESID 148 (E): CB 30.128 30.128 29.729 0.399 RESID 148 (E): H 8.252 8.252 8.689 -0.437 RESID 149 (T): N 114.946 114.946 117.737 -2.791 RESID 149 (T): HA 4.052 4.052 4.303 -0.251 RESID 149 (T): C 174.203 174.203 174.224 -0.021 RESID 149 (T): CA 62.066 62.066 62.637 -0.571 RESID 149 (T): CB 69.651 69.651 68.405 1.246 RESID 149 (T): H 8.033 8.033 7.892 0.141 RESID 150 (Q): N 123.810 123.810 123.880 -0.070 RESID 150 (Q): HA 4.151 4.151 4.306 -0.155 RESID 150 (Q): C 174.893 174.893 175.334 -0.441 RESID 150 (Q): CA 55.801 55.801 55.501 0.300 RESID 150 (Q): CB 29.362 29.362 28.144 1.218 RESID 150 (Q): H 8.231 8.231 8.300 -0.069 N HA C CA CB H RESID 79 (M): 1.569 -0.298 0.354 0.887 -3.669 0.391 RESID 80 (S): -1.749 -0.724 0.158 -0.760 0.244 -0.204 RESID 81 (R): -5.656 -0.153 0.446 2.059 0.607 -0.520 RESID 82 (S): -2.790 -0.185 0.538 0.687 0.529 -0.267 RESID 83 (V): -1.841 0.065 0.669 -1.335 1.048 0.116 RESID 84 (Y): 1.353 -0.178 -0.153 -0.207 -0.115 0.591 RESID 85 (G): 0.054 ----- -1.044 0.347 ----- 1.310 RESID 86 (T): -6.256 -0.416 0.961 -0.751 -0.201 -0.216 RESID 87 (T): 1.373 -0.392 -0.961 -1.079 -0.195 -1.248 RESID 88 (L): 0.703 -0.675 0.567 -0.912 -0.409 -0.183 RESID 89 (E): 1.421 -0.258 0.507 0.209 -0.063 -0.336 RESID 90 (A): 0.099 -0.372 0.755 0.379 -0.702 -0.322 RESID 91 (I): -1.703 -0.259 0.095 0.161 0.967 -0.502 RESID 92 (T): -5.435 -0.482 0.912 -0.445 1.697 -0.508 RESID 93 (K): 0.162 -0.550 -0.036 -0.702 -2.438 -0.212 RESID 94 (K): -0.792 -0.304 -2.178 0.533 2.902 0.093 RESID 95 (S): -7.079 -0.367 1.135 -1.175 0.515 -0.901 RESID 96 (L): 4.062 -0.405 0.684 -0.172 0.537 0.599 RESID 97 (Y): -1.758 -0.512 -0.292 -0.457 -1.371 -0.546 RESID 98 (D): -1.132 -0.084 -0.574 -0.904 -0.427 -0.436 RESID 99 (L): -0.722 -0.337 0.077 -0.502 2.696 -0.822 RESID 100 (S): ----- -0.365 -0.386 -0.853 -0.646 ----- RESID 101 (I): 4.714 0.007 -0.335 -0.753 1.115 0.878 RESID 102 (R): 2.779 -0.472 -0.436 -0.335 -0.980 -0.768 RESID 103 (C): 4.595 -1.333 2.444 2.905 0.730 0.210 RESID 104 (H): 8.379 -0.597 -0.935 2.072 -0.195 -0.270 RESID 105 (R): 3.727 -0.386 0.668 0.726 -1.312 0.465 RESID 106 (C): 1.811 -0.303 2.341 0.597 3.034 -0.288 RESID 107 (Q): -0.151 -0.120 -0.270 1.193 -0.325 -0.745 RESID 108 (R): 4.265 -0.491 2.719 2.623 -1.224 0.540 RESID 109 (P): ----- -0.538 0.727 0.681 -1.088 ----- RESID 110 (L): -0.018 -0.244 0.965 0.011 2.219 0.058 RESID 111 (G): -0.724 ----- -0.720 0.096 ----- -0.024 RESID 112 (P): ----- -0.279 0.180 0.202 -0.427 ----- RESID 113 (E): -1.679 -0.177 0.420 -0.516 -0.775 -0.060 RESID 114 (E): 1.393 -0.235 0.789 -0.265 1.833 -1.249 RESID 115 (K): -1.151 -0.263 -1.750 0.696 0.293 -0.681 RESID 116 (Q): -2.249 -0.512 -1.282 -0.842 -0.038 -0.445 RESID 117 (K): -1.509 -0.305 -0.753 1.011 -0.258 -0.157 RESID 118 (L): -3.543 0.072 -0.472 0.832 -0.815 -1.330 RESID 119 (V): -1.160 0.327 4.385 -1.218 0.006 -1.006 RESID 120 (D): 3.845 -0.265 -0.444 -0.193 -0.939 0.964 RESID 121 (E): -1.440 -0.277 -0.870 -0.146 -1.006 -0.177 RESID 122 (K): -0.066 -0.093 -0.320 -0.027 -0.632 0.046 RESID 123 (K): -2.399 0.103 -1.483 -1.355 0.052 0.105 RESID 124 (R): -2.789 -0.819 -1.421 0.583 -0.877 -0.474 RESID 125 (F): -1.081 -0.205 0.865 -0.067 -0.042 -0.053 RESID 126 (H): -1.662 -0.168 1.820 0.430 -0.015 -1.121 RESID 127 (E): 3.342 -0.551 -0.241 0.141 -1.798 -0.211 RESID 128 (I): 8.277 -0.791 0.643 1.250 0.120 -0.061 RESID 129 (A): 3.823 0.303 -0.030 0.055 -0.160 0.462 RESID 130 (G): -2.103 ----- 0.195 0.563 ----- 0.060 RESID 131 (R): 0.214 -0.212 -0.243 -0.247 -0.114 -0.098 RESID 132 (W): -3.508 -0.496 0.368 1.081 -0.882 0.108 RESID 133 (T): -1.373 0.909 1.023 -1.357 2.088 0.243 RESID 134 (G): -3.461 ----- 0.232 0.090 ----- -0.198 RESID 135 (Q): 3.185 0.614 -0.265 0.877 0.760 -1.597 RESID 136 (C): 4.782 -0.348 -1.730 1.349 0.888 0.275 RESID 137 (A): -5.965 -0.335 0.779 0.197 -0.194 0.611 RESID 138 (N): 0.400 -0.046 1.499 -0.845 0.400 -0.884 RESID 139 (C): 10.110 -0.884 0.318 4.265 1.913 0.903 RESID 140 (W): -1.266 -0.244 -0.409 -1.815 -0.043 -0.576 RESID 141 (Q): 2.718 -0.225 -0.282 0.065 0.244 -0.163 RESID 142 (R): 3.487 -0.272 0.180 1.020 0.228 0.302 RESID 143 (T): -0.525 -0.353 0.047 -0.755 -0.681 0.027 RESID 144 (R): 2.462 -0.564 3.246 2.328 -3.474 -0.268 RESID 145 (Q): -1.888 -0.203 1.578 1.225 -1.637 -0.240 RESID 146 (R): -4.987 -0.473 0.346 1.395 0.320 -0.826 RESID 147 (N): -2.524 -0.397 0.620 0.750 -3.494 0.157 RESID 148 (E): 2.022 -0.078 0.257 -1.013 0.399 -0.437 RESID 149 (T): -2.791 -0.251 -0.021 -0.571 1.246 0.141 RESID 150 (Q): -0.070 -0.155 -0.441 0.300 1.218 -0.069 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 69 Average Difference: -0.031 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 77 Average Difference: 0.278 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 73 Average Difference: -0.248 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 73 Average Difference: -0.204 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 69 Average Difference: 0.001 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 69 Average Difference: 0.175 +/- 0.567 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.686 -0.339 RESID 78 (H): C 175.140 175.140 174.004 1.136 RESID 78 (H): CA 56.358 56.358 54.997 1.361 RESID 78 (H): CB 30.889 30.889 31.378 -0.489 RESID 79 (M): N 122.047 122.047 122.811 -0.764 RESID 79 (M): HA 4.344 4.344 4.649 -0.305 RESID 79 (M): C 175.632 175.632 174.406 1.226 RESID 79 (M): CA 55.001 55.001 53.864 1.137 RESID 79 (M): CB 32.569 32.569 37.144 -4.575 RESID 79 (M): H 8.080 8.080 8.310 -0.230 RESID 80 (S): N 118.202 118.202 118.200 0.002 RESID 80 (S): HA 4.176 4.176 4.573 -0.397 RESID 80 (S): C 174.383 174.383 173.988 0.395 RESID 80 (S): CA 58.292 58.292 59.224 -0.931 RESID 80 (S): CB 63.528 63.528 62.958 0.570 RESID 80 (S): H 8.382 8.382 8.320 0.062 RESID 81 (R): N 121.228 121.228 127.144 -5.916 RESID 81 (R): HA 4.327 4.327 4.487 -0.160 RESID 81 (R): C 175.037 175.037 174.372 0.665 RESID 81 (R): CA 56.631 56.631 54.853 1.778 RESID 81 (R): CB 33.641 33.641 33.872 -0.231 RESID 81 (R): H 7.978 7.978 7.982 -0.004 RESID 82 (S): N 118.087 118.087 119.525 -1.438 RESID 82 (S): HA 5.417 5.417 5.938 -0.521 RESID 82 (S): C 174.388 174.388 174.069 0.319 RESID 82 (S): CA 57.461 57.461 56.884 0.577 RESID 82 (S): CB 64.295 64.295 64.081 0.214 RESID 82 (S): H 8.272 8.272 8.479 -0.207 RESID 83 (V): N 115.639 115.639 118.086 -2.447 RESID 83 (V): HA 4.662 4.662 4.650 0.012 RESID 83 (V): C 174.683 174.683 173.948 0.735 RESID 83 (V): CA 58.077 58.077 59.422 -1.345 RESID 83 (V): CB 36.499 36.499 35.472 1.027 RESID 83 (V): H 8.765 8.765 8.535 0.230 RESID 84 (Y): N 119.744 119.744 118.522 1.222 RESID 84 (Y): HA 4.752 4.752 4.996 -0.244 RESID 84 (Y): C 178.164 178.164 178.081 0.083 RESID 84 (Y): CA 58.228 58.228 58.113 0.115 RESID 84 (Y): CB 38.941 38.941 39.386 -0.445 RESID 84 (Y): H 8.382 8.382 7.938 0.444 RESID 85 (G): N 110.032 110.032 108.797 1.235 RESID 85 (G): C 174.644 174.644 175.801 -1.157 RESID 85 (G): CA 48.393 48.393 47.778 0.615 RESID 85 (G): H 10.672 10.672 9.333 1.339 RESID 86 (T): N 111.381 111.381 111.992 -0.611 RESID 86 (T): HA 3.910 3.910 4.320 -0.410 RESID 86 (T): C 177.451 177.451 176.655 0.796 RESID 86 (T): CA 64.747 64.747 64.367 0.380 RESID 86 (T): CB 68.016 68.016 68.721 -0.705 RESID 86 (T): H 8.074 8.074 8.194 -0.120 RESID 87 (T): N 120.650 120.650 118.915 1.735 RESID 87 (T): HA 3.831 3.831 4.267 -0.436 RESID 87 (T): C 175.137 175.137 175.935 -0.798 RESID 87 (T): CA 65.061 65.061 65.775 -0.714 RESID 87 (T): CB 68.510 68.510 68.909 -0.399 RESID 87 (T): H 6.919 6.919 8.062 -1.143 RESID 88 (L): N 123.348 123.348 122.796 0.552 RESID 88 (L): HA 3.223 3.223 3.738 -0.515 RESID 88 (L): C 179.473 179.473 179.057 0.416 RESID 88 (L): CA 57.525 57.525 58.430 -0.905 RESID 88 (L): CB 40.410 40.410 40.834 -0.424 RESID 88 (L): H 7.780 7.780 7.932 -0.152 RESID 89 (E): N 119.359 119.359 118.457 0.902 RESID 89 (E): HA 3.908 3.908 4.164 -0.256 RESID 89 (E): C 178.952 178.952 178.624 0.328 RESID 89 (E): CA 59.122 59.122 59.021 0.101 RESID 89 (E): CB 29.170 29.170 29.365 -0.195 RESID 89 (E): H 7.736 7.736 8.205 -0.469 RESID 90 (A): N 122.172 122.172 121.520 0.652 RESID 90 (A): HA 3.882 3.882 4.182 -0.300 RESID 90 (A): C 180.416 180.416 179.329 1.087 RESID 90 (A): CA 54.652 54.652 54.395 0.257 RESID 90 (A): CB 17.930 17.930 18.664 -0.734 RESID 90 (A): H 7.069 7.069 7.286 -0.217 RESID 91 (I): N 116.892 116.892 117.718 -0.826 RESID 91 (I): HA 3.537 3.537 3.807 -0.270 RESID 91 (I): C 178.374 178.374 178.480 -0.106 RESID 91 (I): CA 64.806 64.806 65.062 -0.256 RESID 91 (I): CB 39.261 39.261 38.289 0.972 RESID 91 (I): H 8.190 8.190 8.447 -0.257 RESID 92 (T): N 107.469 107.469 115.918 -8.449 RESID 92 (T): HA 3.857 3.857 4.206 -0.349 RESID 92 (T): C 175.415 175.415 174.424 0.991 RESID 92 (T): CA 62.826 62.826 64.743 -1.917 RESID 92 (T): CB 71.064 71.064 68.920 2.144 RESID 92 (T): H 7.500 7.500 8.026 -0.526 RESID 93 (K): N 116.931 116.931 114.526 2.405 RESID 93 (K): HA 3.588 3.588 4.086 -0.498 RESID 93 (K): C 174.891 174.891 175.163 -0.272 RESID 93 (K): CA 57.293 57.293 57.534 -0.241 RESID 93 (K): CB 28.848 28.848 30.562 -1.714 RESID 93 (K): H 7.602 7.602 7.861 -0.259 RESID 94 (K): N 118.742 118.742 118.915 -0.173 RESID 94 (K): HA 4.266 4.266 4.554 -0.288 RESID 94 (K): C 174.268 174.268 175.772 -1.504 RESID 94 (K): CA 54.077 54.077 54.162 -0.085 RESID 94 (K): CB 36.578 36.578 35.364 1.214 RESID 94 (K): H 7.541 7.541 7.564 -0.023 RESID 95 (S): N 112.229 112.229 120.234 -8.005 RESID 95 (S): HA 4.049 4.049 4.462 -0.413 RESID 95 (S): C 176.801 176.801 175.928 0.873 RESID 95 (S): CA 56.769 56.769 58.794 -2.025 RESID 95 (S): CB 63.965 63.965 63.661 0.304 RESID 95 (S): H 8.095 8.095 9.073 -0.978 RESID 96 (L): N 125.872 125.872 123.753 2.119 RESID 96 (L): HA 3.423 3.423 3.819 -0.396 RESID 96 (L): C 178.974 178.974 178.456 0.518 RESID 96 (L): CA 57.461 57.461 58.321 -0.860 RESID 96 (L): CB 41.943 41.943 41.535 0.408 RESID 96 (L): H 9.681 9.681 9.349 0.332 RESID 97 (Y): N 115.081 115.081 117.817 -2.736 RESID 97 (Y): HA 3.614 3.614 4.060 -0.446 RESID 97 (Y): C 175.808 175.808 177.368 -1.560 RESID 97 (Y): CA 60.300 60.300 61.450 -1.150 RESID 97 (Y): CB 37.153 37.153 38.346 -1.193 RESID 97 (Y): H 7.650 7.650 8.450 -0.800 RESID 98 (D): N 117.258 117.258 118.951 -1.693 RESID 98 (D): HA 4.368 4.368 4.421 -0.053 RESID 98 (D): C 176.124 176.124 176.590 -0.466 RESID 98 (D): CA 54.873 54.873 55.507 -0.634 RESID 98 (D): CB 41.861 41.861 41.916 -0.055 RESID 98 (D): H 7.391 7.391 7.622 -0.231 RESID 99 (L): N 122.018 122.018 122.321 -0.303 RESID 99 (L): HA 3.945 3.945 4.300 -0.355 RESID 99 (L): C 175.802 175.802 175.389 0.413 RESID 99 (L): CA 54.285 54.285 55.273 -0.988 RESID 99 (L): CB 43.953 43.953 42.242 1.711 RESID 99 (L): H 6.973 6.973 7.996 -1.023 RESID 100 (S): HA 4.221 4.221 4.525 -0.304 RESID 100 (S): C 173.633 173.633 174.048 -0.415 RESID 100 (S): CA 57.334 57.334 57.330 0.004 RESID 100 (S): CB 61.954 61.954 62.888 -0.934 RESID 101 (I): N 128.955 128.955 128.697 0.258 RESID 101 (I): HA 4.304 4.304 4.362 -0.058 RESID 101 (I): C 174.538 174.538 175.345 -0.807 RESID 101 (I): CA 59.633 59.633 61.142 -1.509 RESID 101 (I): CB 40.729 40.729 39.204 1.525 RESID 101 (I): H 8.450 8.450 7.895 0.555 RESID 102 (R): N 124.504 124.504 124.586 -0.082 RESID 102 (R): HA 4.765 4.765 4.962 -0.197 RESID 102 (R): C 175.580 175.580 174.828 0.752 RESID 102 (R): CA 54.013 54.013 54.170 -0.157 RESID 102 (R): CB 32.938 32.938 33.790 -0.852 RESID 102 (R): H 7.650 7.650 8.131 -0.481 RESID 103 (C): N 123.039 123.039 120.836 2.203 RESID 103 (C): HA 4.330 4.330 5.002 -0.672 RESID 103 (C): C 178.309 178.309 176.600 1.709 RESID 103 (C): CA 58.611 58.611 58.221 0.390 RESID 103 (C): CB 30.803 30.803 27.905 2.898 RESID 103 (C): H 8.505 8.505 8.885 -0.380 RESID 104 (H): N 128.205 128.205 128.848 -0.643 RESID 104 (H): HA 3.988 3.988 4.434 -0.446 RESID 104 (H): C 174.578 174.578 175.742 -1.164 RESID 104 (H): CA 58.611 58.611 58.440 0.171 RESID 104 (H): CB 29.409 29.409 30.053 -0.644 RESID 104 (H): H 8.687 8.687 9.067 -0.380 RESID 105 (R): N 122.904 122.904 118.717 4.187 RESID 105 (R): HA 4.074 4.074 4.334 -0.260 RESID 105 (R): C 177.144 177.144 176.067 1.077 RESID 105 (R): CA 57.927 57.927 58.457 -0.530 RESID 105 (R): CB 30.044 30.044 31.180 -1.136 RESID 105 (R): H 8.313 8.313 7.601 0.712 RESID 106 (C): N 117.302 117.302 114.874 2.428 RESID 106 (C): HA 4.611 4.611 4.759 -0.148 RESID 106 (C): C 176.169 176.169 174.347 1.822 RESID 106 (C): CA 59.123 59.123 58.528 0.595 RESID 106 (C): CB 31.987 31.987 28.319 3.668 RESID 106 (C): H 7.774 7.774 8.104 -0.330 RESID 107 (Q): N 114.676 114.676 114.179 0.497 RESID 107 (Q): HA 3.972 3.972 3.976 -0.004 RESID 107 (Q): C 174.214 174.214 174.632 -0.418 RESID 107 (Q): CA 58.012 58.012 56.855 1.157 RESID 107 (Q): CB 25.775 25.775 26.137 -0.362 RESID 107 (Q): H 7.445 7.445 8.657 -1.212 RESID 108 (R): N 123.216 123.216 118.116 5.100 RESID 108 (R): HA 4.418 4.418 4.980 -0.562 RESID 108 (R): C 176.328 176.328 173.627 2.701 RESID 108 (R): CA 55.812 55.812 53.103 2.709 RESID 108 (R): CB 29.930 29.930 30.978 -1.048 RESID 108 (R): H 8.198 8.198 7.897 0.301 RESID 109 (P): HA 4.328 4.328 4.915 -0.588 RESID 109 (P): C 177.207 177.207 176.542 0.665 RESID 109 (P): CA 62.890 62.890 62.588 0.302 RESID 109 (P): CB 31.342 31.342 32.515 -1.173 RESID 110 (L): N 125.120 125.120 120.866 4.254 RESID 110 (L): HA 4.202 4.202 4.456 -0.254 RESID 110 (L): C 178.519 178.519 177.191 1.328 RESID 110 (L): CA 55.226 55.226 54.239 0.987 RESID 110 (L): CB 42.773 42.773 43.016 -0.243 RESID 110 (L): H 8.970 8.970 8.397 0.573 RESID 111 (G): N 110.726 110.726 107.924 2.802 RESID 111 (G): C 172.771 172.771 173.689 -0.918 RESID 111 (G): CA 44.093 44.093 43.396 0.697 RESID 111 (G): H 9.243 9.243 8.863 0.380 RESID 112 (P): HA 3.910 3.910 4.378 -0.468 RESID 112 (P): C 179.071 179.071 178.169 0.902 RESID 112 (P): CA 65.955 65.955 65.010 0.945 RESID 112 (P): CB 31.405 31.405 31.980 -0.575 RESID 113 (E): N 117.470 117.470 119.352 -1.882 RESID 113 (E): HA 3.933 3.933 4.085 -0.152 RESID 113 (E): C 179.695 179.695 178.572 1.123 RESID 113 (E): CA 59.633 59.633 59.969 -0.336 RESID 113 (E): CB 27.957 27.957 29.027 -1.070 RESID 113 (E): H 8.895 8.895 8.910 -0.015 RESID 114 (E): N 120.592 120.592 119.119 1.473 RESID 114 (E): HA 3.831 3.831 4.327 -0.496 RESID 114 (E): C 179.784 179.784 179.221 0.563 RESID 114 (E): CA 59.058 59.058 59.868 -0.810 RESID 114 (E): CB 31.022 31.022 29.235 1.787 RESID 114 (E): H 7.404 7.404 8.765 -1.361 RESID 115 (K): N 119.050 119.050 118.803 0.247 RESID 115 (K): HA 3.754 3.754 4.216 -0.462 RESID 115 (K): C 177.260 177.260 179.684 -2.424 RESID 115 (K): CA 60.591 60.591 59.701 0.890 RESID 115 (K): CB 32.747 32.747 32.600 0.147 RESID 115 (K): H 7.787 7.787 7.894 -0.107 RESID 116 (Q): N 116.815 116.815 117.815 -1.000 RESID 116 (Q): HA 3.652 3.652 4.369 -0.717 RESID 116 (Q): C 177.326 177.326 178.275 -0.949 RESID 116 (Q): CA 57.750 57.750 58.110 -0.360 RESID 116 (Q): CB 28.325 28.325 28.193 0.132 RESID 116 (Q): H 7.999 7.999 8.276 -0.277 RESID 117 (K): N 119.290 119.290 121.612 -2.322 RESID 117 (K): HA 3.966 3.966 4.278 -0.312 RESID 117 (K): C 178.407 178.407 179.043 -0.636 RESID 117 (K): CA 59.059 59.059 58.033 1.026 RESID 117 (K): CB 32.020 32.020 32.077 -0.057 RESID 117 (K): H 7.745 7.745 8.183 -0.438 RESID 118 (L): N 117.143 117.143 119.272 -2.129 RESID 118 (L): HA 3.639 3.639 4.060 -0.421 RESID 118 (L): C 178.387 178.387 178.355 0.032 RESID 118 (L): CA 58.993 58.993 58.217 0.776 RESID 118 (L): CB 40.814 40.814 41.592 -0.777 RESID 118 (L): H 6.946 6.946 8.476 -1.530 RESID 119 (V): N 117.817 117.817 119.184 -1.367 RESID 119 (V): HA 3.933 3.933 3.805 0.128 RESID 119 (V): C 181.923 181.923 177.588 4.335 RESID 119 (V): CA 65.189 65.189 66.446 -1.257 RESID 119 (V): CB 31.533 31.533 31.696 -0.163 RESID 119 (V): H 7.226 7.226 7.579 -0.353 RESID 120 (D): N 124.253 124.253 120.271 3.982 RESID 120 (D): HA 4.138 4.138 4.414 -0.276 RESID 120 (D): C 178.176 178.176 178.845 -0.669 RESID 120 (D): CA 57.525 57.525 58.168 -0.643 RESID 120 (D): CB 40.155 40.155 41.136 -0.981 RESID 120 (D): H 9.072 9.072 8.423 0.649 RESID 121 (E): N 116.083 116.083 118.534 -2.451 RESID 121 (E): HA 4.138 4.138 4.415 -0.277 RESID 121 (E): C 174.770 174.770 176.158 -1.388 RESID 121 (E): CA 55.919 55.919 56.190 -0.271 RESID 121 (E): CB 29.110 29.110 30.061 -0.950 RESID 121 (E): H 7.890 7.890 8.223 -0.333 RESID 122 (K): N 116.507 116.507 114.610 1.897 RESID 122 (K): HA 3.857 3.857 4.103 -0.246 RESID 122 (K): C 175.338 175.338 175.103 0.235 RESID 122 (K): CA 56.862 56.862 57.364 -0.502 RESID 122 (K): CB 28.704 28.704 29.521 -0.817 RESID 122 (K): H 7.773 7.773 7.822 -0.049 RESID 123 (K): N 117.470 117.470 118.176 -0.706 RESID 123 (K): HA 4.343 4.343 4.360 -0.017 RESID 123 (K): C 175.043 175.043 175.875 -0.832 RESID 123 (K): CA 53.438 53.438 54.915 -1.477 RESID 123 (K): CB 33.321 33.321 33.605 -0.284 RESID 123 (K): H 8.313 8.313 8.295 0.018 RESID 124 (R): N 117.335 117.335 117.747 -0.412 RESID 124 (R): HA 3.910 3.910 4.511 -0.601 RESID 124 (R): C 174.585 174.585 175.683 -1.098 RESID 124 (R): CA 55.658 55.658 54.849 0.809 RESID 124 (R): CB 31.791 31.791 33.075 -1.284 RESID 124 (R): H 7.808 7.808 8.040 -0.232 RESID 125 (F): N 118.241 118.241 119.839 -1.598 RESID 125 (F): HA 4.522 4.522 4.610 -0.088 RESID 125 (F): C 175.775 175.775 175.628 0.147 RESID 125 (F): CA 57.206 57.206 58.030 -0.824 RESID 125 (F): CB 41.560 41.560 39.992 1.568 RESID 125 (F): H 8.751 8.751 8.850 -0.099 RESID 126 (H): N 118.530 118.530 122.311 -3.781 RESID 126 (H): HA 5.353 5.353 5.458 -0.105 RESID 126 (H): C 175.729 175.729 174.268 1.461 RESID 126 (H): CA 54.907 54.907 54.493 0.414 RESID 126 (H): CB 33.130 33.130 32.170 0.960 RESID 126 (H): H 8.361 8.361 9.033 -0.672 RESID 127 (E): N 131.788 131.788 128.327 3.461 RESID 127 (E): HA 3.882 3.882 4.333 -0.451 RESID 127 (E): C 174.793 174.793 174.992 -0.199 RESID 127 (E): CA 55.035 55.035 55.053 -0.018 RESID 127 (E): CB 29.170 29.170 30.602 -1.432 RESID 127 (E): H 8.758 8.758 8.752 0.006 RESID 128 (I): N 128.184 128.184 118.949 9.235 RESID 128 (I): HA 3.985 3.985 4.513 -0.528 RESID 128 (I): C 175.891 175.891 175.209 0.682 RESID 128 (I): CA 60.463 60.463 59.986 0.477 RESID 128 (I): CB 40.488 40.488 39.895 0.593 RESID 128 (I): H 8.703 8.703 8.758 -0.055 RESID 129 (A): N 132.539 132.539 128.123 4.416 RESID 129 (A): HA 3.678 3.678 4.060 -0.382 RESID 129 (A): C 177.344 177.344 178.124 -0.780 RESID 129 (A): CA 52.736 52.736 52.938 -0.202 RESID 129 (A): CB 16.845 16.845 17.278 -0.433 RESID 129 (A): H 9.154 9.154 9.055 0.099 RESID 130 (G): N 102.343 102.343 103.679 -1.336 RESID 130 (G): C 173.476 173.476 173.716 -0.240 RESID 130 (G): CA 45.326 45.326 44.963 0.363 RESID 130 (G): H 8.300 8.300 8.607 -0.307 RESID 131 (R): N 119.821 119.821 120.854 -1.033 RESID 131 (R): HA 4.407 4.407 4.591 -0.184 RESID 131 (R): C 174.194 174.194 174.929 -0.735 RESID 131 (R): CA 53.757 53.757 54.290 -0.533 RESID 131 (R): CB 32.641 32.641 32.549 0.092 RESID 131 (R): H 7.432 7.432 7.723 -0.291 RESID 132 (W): N 121.613 121.613 125.610 -3.997 RESID 132 (W): HA 4.660 4.660 4.949 -0.289 RESID 132 (W): C 177.066 177.066 176.544 0.522 RESID 132 (W): CA 58.036 58.036 57.213 0.823 RESID 132 (W): CB 30.384 30.384 30.616 -0.232 RESID 132 (W): H 8.792 8.792 8.854 -0.062 RESID 133 (T): N 113.385 113.385 116.484 -3.099 RESID 133 (T): HA 5.672 5.672 5.559 0.113 RESID 133 (T): C 174.072 174.072 173.595 0.477 RESID 133 (T): CA 60.366 60.366 61.130 -0.764 RESID 133 (T): CB 74.228 74.228 72.627 1.601 RESID 133 (T): H 8.717 8.717 8.616 0.101 RESID 134 (G): N 106.120 106.120 108.920 -2.800 RESID 134 (G): C 171.492 171.492 171.092 0.400 RESID 134 (G): CA 44.672 44.672 45.866 -1.194 RESID 134 (G): H 7.801 7.801 8.815 -1.014 RESID 135 (Q): N 121.960 121.960 119.166 2.794 RESID 135 (Q): HA 5.323 5.323 4.737 0.586 RESID 135 (Q): C 174.127 174.127 174.846 -0.719 RESID 135 (Q): CA 55.226 55.226 54.956 0.270 RESID 135 (Q): CB 31.852 31.852 31.285 0.567 RESID 135 (Q): H 6.666 6.666 8.314 -1.648 RESID 136 (C): N 127.144 127.144 121.587 5.557 RESID 136 (C): HA 4.392 4.392 4.927 -0.535 RESID 136 (C): C 174.515 174.515 176.554 -2.039 RESID 136 (C): CA 58.044 58.044 56.123 1.921 RESID 136 (C): CB 30.910 30.910 29.359 1.551 RESID 136 (C): H 9.059 9.059 8.788 0.271 RESID 137 (A): N 120.727 120.727 124.800 -4.073 RESID 137 (A): HA 4.046 4.046 4.185 -0.139 RESID 137 (A): C 180.471 180.471 179.656 0.815 RESID 137 (A): CA 55.263 55.263 55.216 0.047 RESID 137 (A): CB 18.824 18.824 18.757 0.067 RESID 137 (A): H 9.421 9.421 9.347 0.074 RESID 138 (N): N 118.029 118.029 117.286 0.743 RESID 138 (N): HA 4.350 4.350 4.424 -0.074 RESID 138 (N): C 177.697 177.697 176.697 1.000 RESID 138 (N): CA 55.929 55.929 56.501 -0.572 RESID 138 (N): CB 39.005 39.005 38.636 0.369 RESID 138 (N): H 8.402 8.402 8.664 -0.262 RESID 139 (C): N 124.099 124.099 116.546 7.553 RESID 139 (C): HA 3.806 3.806 4.560 -0.754 RESID 139 (C): C 176.922 176.922 177.214 -0.292 RESID 139 (C): CA 63.337 63.337 60.699 2.638 RESID 139 (C): CB 29.362 29.362 26.078 3.284 RESID 139 (C): H 8.566 8.566 7.715 0.851 RESID 140 (W): N 121.992 121.992 122.725 -0.733 RESID 140 (W): HA 4.074 4.074 4.381 -0.307 RESID 140 (W): C 177.459 177.459 178.608 -1.149 RESID 140 (W): CA 58.734 58.734 60.257 -1.523 RESID 140 (W): CB 29.268 29.268 29.020 0.248 RESID 140 (W): H 8.089 8.089 8.745 -0.656 RESID 141 (Q): N 119.840 119.840 116.796 3.044 RESID 141 (Q): HA 3.806 3.806 3.834 -0.028 RESID 141 (Q): C 176.723 176.723 178.919 -2.196 RESID 141 (Q): CA 57.206 57.206 57.959 -0.753 RESID 141 (Q): CB 28.640 28.640 27.964 0.676 RESID 141 (Q): H 7.890 7.890 7.903 -0.013 RESID 142 (R): N 120.052 120.052 119.848 0.204 RESID 142 (R): HA 3.972 3.972 4.176 -0.204 RESID 142 (R): C 177.244 177.244 177.079 0.165 RESID 142 (R): CA 57.270 57.270 58.444 -1.174 RESID 142 (R): CB 30.257 30.257 29.964 0.293 RESID 142 (R): H 7.801 7.801 7.662 0.139 RESID 143 (T): N 113.500 113.500 113.998 -0.498 RESID 143 (T): HA 4.037 4.037 4.429 -0.392 RESID 143 (T): C 174.825 174.825 174.201 0.624 RESID 143 (T): CA 62.851 62.851 63.198 -0.347 RESID 143 (T): CB 69.717 69.717 69.503 0.214 RESID 143 (T): H 7.821 7.821 7.687 0.134 RESID 144 (R): N 122.846 122.846 122.410 0.436 RESID 144 (R): HA 4.005 4.005 4.381 -0.376 RESID 144 (R): C 176.534 176.534 175.769 0.765 RESID 144 (R): CA 56.504 56.504 55.945 0.559 RESID 144 (R): CB 30.320 30.320 28.595 1.725 RESID 144 (R): H 7.931 7.931 7.428 0.503 RESID 145 (Q): N 121.054 121.054 119.241 1.813 RESID 145 (Q): HA 4.010 4.010 4.440 -0.430 RESID 145 (Q): C 176.146 176.146 175.072 1.074 RESID 145 (Q): CA 56.057 56.057 55.039 1.018 RESID 145 (Q): CB 29.170 29.170 29.951 -0.781 RESID 145 (Q): H 8.177 8.177 7.832 0.345 RESID 146 (R): N 121.748 121.748 120.088 1.660 RESID 146 (R): HA 3.976 3.976 4.543 -0.567 RESID 146 (R): C 176.046 176.046 175.192 0.854 RESID 146 (R): CA 56.312 56.312 55.231 1.081 RESID 146 (R): CB 30.511 30.511 31.557 -1.046 RESID 146 (R): H 8.197 8.197 7.697 0.500 RESID 147 (N): N 119.204 119.204 123.575 -4.371 RESID 147 (N): HA 4.451 4.451 4.627 -0.176 RESID 147 (N): C 175.207 175.207 174.860 0.347 RESID 147 (N): CA 53.247 53.247 53.189 0.058 RESID 147 (N): CB 38.558 38.558 38.999 -0.441 RESID 147 (N): H 8.313 8.313 8.667 -0.354 RESID 148 (E): N 120.919 120.919 125.377 -4.458 RESID 148 (E): HA 4.087 4.087 4.574 -0.487 RESID 148 (E): C 176.534 176.534 176.132 0.402 RESID 148 (E): CA 56.759 56.759 55.471 1.288 RESID 148 (E): CB 30.128 30.128 31.544 -1.415 RESID 148 (E): H 8.252 8.252 8.371 -0.119 RESID 149 (T): N 114.946 114.946 117.699 -2.753 RESID 149 (T): HA 4.052 4.052 4.502 -0.450 RESID 149 (T): C 174.203 174.203 175.207 -1.004 RESID 149 (T): CA 62.066 62.066 62.358 -0.292 RESID 149 (T): CB 69.651 69.651 68.993 0.658 RESID 149 (T): H 8.033 8.033 8.760 -0.727 RESID 150 (Q): N 123.810 123.810 123.443 0.367 RESID 150 (Q): HA 4.151 4.151 4.514 -0.363 RESID 150 (Q): C 174.893 174.893 175.656 -0.763 RESID 150 (Q): CA 55.801 55.801 56.469 -0.668 RESID 150 (Q): CB 29.362 29.362 29.428 -0.066 RESID 150 (Q): H 8.231 8.231 9.024 -0.793 N HA C CA CB H RESID 79 (M): -0.764 -0.305 1.226 1.137 -4.575 -0.230 RESID 80 (S): 0.002 -0.397 0.395 -0.931 0.570 0.062 RESID 81 (R): -5.916 -0.160 0.665 1.778 -0.231 -0.004 RESID 82 (S): -1.438 -0.521 0.319 0.577 0.214 -0.207 RESID 83 (V): -2.447 0.012 0.735 -1.345 1.027 0.230 RESID 84 (Y): 1.222 -0.244 0.083 0.115 -0.445 0.444 RESID 85 (G): 1.235 ----- -1.157 0.615 ----- 1.339 RESID 86 (T): -0.611 -0.410 0.796 0.380 -0.705 -0.120 RESID 87 (T): 1.735 -0.436 -0.798 -0.714 -0.399 -1.143 RESID 88 (L): 0.552 -0.515 0.416 -0.905 -0.424 -0.152 RESID 89 (E): 0.902 -0.256 0.328 0.101 -0.195 -0.469 RESID 90 (A): 0.652 -0.300 1.087 0.257 -0.734 -0.217 RESID 91 (I): -0.826 -0.270 -0.106 -0.256 0.972 -0.257 RESID 92 (T): -8.449 -0.349 0.991 -1.917 2.144 -0.526 RESID 93 (K): 2.405 -0.498 -0.272 -0.241 -1.714 -0.259 RESID 94 (K): -0.173 -0.288 -1.504 -0.085 1.214 -0.023 RESID 95 (S): -8.005 -0.413 0.873 -2.025 0.304 -0.978 RESID 96 (L): 2.119 -0.396 0.518 -0.860 0.408 0.332 RESID 97 (Y): -2.736 -0.446 -1.560 -1.150 -1.193 -0.800 RESID 98 (D): -1.693 -0.053 -0.466 -0.634 -0.055 -0.231 RESID 99 (L): -0.303 -0.355 0.413 -0.988 1.711 -1.023 RESID 100 (S): ----- -0.304 -0.415 0.004 -0.934 ----- RESID 101 (I): 0.258 -0.058 -0.807 -1.509 1.525 0.555 RESID 102 (R): -0.082 -0.197 0.752 -0.157 -0.852 -0.481 RESID 103 (C): 2.203 -0.672 1.709 0.390 2.898 -0.380 RESID 104 (H): -0.643 -0.446 -1.164 0.171 -0.644 -0.380 RESID 105 (R): 4.187 -0.260 1.077 -0.530 -1.136 0.712 RESID 106 (C): 2.428 -0.148 1.822 0.595 3.668 -0.330 RESID 107 (Q): 0.497 -0.004 -0.418 1.157 -0.362 -1.212 RESID 108 (R): 5.100 -0.562 2.701 2.709 -1.048 0.301 RESID 109 (P): ----- -0.588 0.665 0.302 -1.173 ----- RESID 110 (L): 4.254 -0.254 1.328 0.987 -0.243 0.573 RESID 111 (G): 2.802 ----- -0.918 0.697 ----- 0.380 RESID 112 (P): ----- -0.468 0.902 0.945 -0.575 ----- RESID 113 (E): -1.882 -0.152 1.123 -0.336 -1.070 -0.015 RESID 114 (E): 1.473 -0.496 0.563 -0.810 1.787 -1.361 RESID 115 (K): 0.247 -0.462 -2.424 0.890 0.147 -0.107 RESID 116 (Q): -1.000 -0.717 -0.949 -0.360 0.132 -0.277 RESID 117 (K): -2.322 -0.312 -0.636 1.026 -0.057 -0.438 RESID 118 (L): -2.129 -0.421 0.032 0.776 -0.777 -1.530 RESID 119 (V): -1.367 0.128 4.335 -1.257 -0.163 -0.353 RESID 120 (D): 3.982 -0.276 -0.669 -0.643 -0.981 0.649 RESID 121 (E): -2.451 -0.277 -1.388 -0.271 -0.950 -0.333 RESID 122 (K): 1.897 -0.246 0.235 -0.502 -0.817 -0.049 RESID 123 (K): -0.706 -0.017 -0.832 -1.477 -0.284 0.018 RESID 124 (R): -0.412 -0.601 -1.098 0.809 -1.284 -0.232 RESID 125 (F): -1.598 -0.088 0.147 -0.824 1.568 -0.099 RESID 126 (H): -3.781 -0.105 1.461 0.414 0.960 -0.672 RESID 127 (E): 3.461 -0.451 -0.199 -0.018 -1.432 0.006 RESID 128 (I): 9.235 -0.528 0.682 0.477 0.593 -0.055 RESID 129 (A): 4.416 -0.382 -0.780 -0.202 -0.433 0.099 RESID 130 (G): -1.336 ----- -0.240 0.363 ----- -0.307 RESID 131 (R): -1.033 -0.184 -0.735 -0.533 0.092 -0.291 RESID 132 (W): -3.997 -0.289 0.522 0.823 -0.232 -0.062 RESID 133 (T): -3.099 0.113 0.477 -0.764 1.601 0.101 RESID 134 (G): -2.800 ----- 0.400 -1.194 ----- -1.014 RESID 135 (Q): 2.794 0.586 -0.719 0.270 0.567 -1.648 RESID 136 (C): 5.557 -0.535 -2.039 1.921 1.551 0.271 RESID 137 (A): -4.073 -0.139 0.815 0.047 0.067 0.074 RESID 138 (N): 0.743 -0.074 1.000 -0.572 0.369 -0.262 RESID 139 (C): 7.553 -0.754 -0.292 2.638 3.284 0.851 RESID 140 (W): -0.733 -0.307 -1.149 -1.523 0.248 -0.656 RESID 141 (Q): 3.044 -0.028 -2.196 -0.753 0.676 -0.013 RESID 142 (R): 0.204 -0.204 0.165 -1.174 0.293 0.139 RESID 143 (T): -0.498 -0.392 0.624 -0.347 0.214 0.134 RESID 144 (R): 0.436 -0.376 0.765 0.559 1.725 0.503 RESID 145 (Q): 1.813 -0.430 1.074 1.018 -0.781 0.345 RESID 146 (R): 1.660 -0.567 0.854 1.081 -1.046 0.500 RESID 147 (N): -4.371 -0.176 0.347 0.058 -0.441 -0.354 RESID 148 (E): -4.458 -0.487 0.402 1.288 -1.415 -0.119 RESID 149 (T): -2.753 -0.450 -1.004 -0.292 0.658 -0.727 RESID 150 (Q): 0.367 -0.363 -0.763 -0.668 -0.066 -0.793 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 69 Average Difference: -0.008 +/- 3.162 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 77 Average Difference: 0.291 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 73 Average Difference: -0.127 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 73 Average Difference: 0.000 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 69 Average Difference: -0.041 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 69 Average Difference: 0.182 +/- 0.556 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.732 -0.385 RESID 78 (H): C 175.140 175.140 173.459 1.681 RESID 78 (H): CA 56.358 56.358 55.253 1.105 RESID 78 (H): CB 30.889 30.889 32.453 -1.564 RESID 79 (M): N 122.047 122.047 118.289 3.758 RESID 79 (M): HA 4.344 4.344 4.506 -0.162 RESID 79 (M): C 175.632 175.632 175.560 0.072 RESID 79 (M): CA 55.001 55.001 55.332 -0.331 RESID 79 (M): CB 32.569 32.569 33.178 -0.609 RESID 79 (M): H 8.080 8.080 7.888 0.192 RESID 80 (S): N 118.202 118.202 115.222 2.980 RESID 80 (S): HA 4.176 4.176 5.105 -0.929 RESID 80 (S): C 174.383 174.383 172.777 1.606 RESID 80 (S): CA 58.292 58.292 57.824 0.468 RESID 80 (S): CB 63.528 63.528 64.594 -1.066 RESID 80 (S): H 8.382 8.382 7.172 1.210 RESID 81 (R): N 121.228 121.228 127.077 -5.849 RESID 81 (R): HA 4.327 4.327 4.598 -0.271 RESID 81 (R): C 175.037 175.037 173.962 1.075 RESID 81 (R): CA 56.631 56.631 55.330 1.301 RESID 81 (R): CB 33.641 33.641 34.570 -0.929 RESID 81 (R): H 7.978 7.978 8.442 -0.464 RESID 82 (S): N 118.087 118.087 120.023 -1.936 RESID 82 (S): HA 5.417 5.417 5.850 -0.433 RESID 82 (S): C 174.388 174.388 173.839 0.549 RESID 82 (S): CA 57.461 57.461 56.954 0.507 RESID 82 (S): CB 64.295 64.295 63.951 0.344 RESID 82 (S): H 8.272 8.272 8.578 -0.306 RESID 83 (V): N 115.639 115.639 119.171 -3.532 RESID 83 (V): HA 4.662 4.662 4.461 0.201 RESID 83 (V): C 174.683 174.683 173.449 1.234 RESID 83 (V): CA 58.077 58.077 59.861 -1.784 RESID 83 (V): CB 36.499 36.499 35.164 1.335 RESID 83 (V): H 8.765 8.765 8.714 0.051 RESID 84 (Y): N 119.744 119.744 118.236 1.508 RESID 84 (Y): HA 4.752 4.752 5.106 -0.354 RESID 84 (Y): C 178.164 178.164 178.016 0.148 RESID 84 (Y): CA 58.228 58.228 57.583 0.645 RESID 84 (Y): CB 38.941 38.941 39.634 -0.693 RESID 84 (Y): H 8.382 8.382 7.958 0.424 RESID 85 (G): N 110.032 110.032 108.395 1.637 RESID 85 (G): C 174.644 174.644 175.699 -1.055 RESID 85 (G): CA 48.393 48.393 46.911 1.482 RESID 85 (G): H 10.672 10.672 9.369 1.303 RESID 86 (T): N 111.381 111.381 115.806 -4.425 RESID 86 (T): HA 3.910 3.910 4.013 -0.103 RESID 86 (T): C 177.451 177.451 176.180 1.271 RESID 86 (T): CA 64.747 64.747 65.472 -0.726 RESID 86 (T): CB 68.016 68.016 68.374 -0.358 RESID 86 (T): H 8.074 8.074 8.385 -0.311 RESID 87 (T): N 120.650 120.650 118.883 1.767 RESID 87 (T): HA 3.831 3.831 4.226 -0.395 RESID 87 (T): C 175.137 175.137 175.834 -0.697 RESID 87 (T): CA 65.061 65.061 65.698 -0.637 RESID 87 (T): CB 68.510 68.510 69.061 -0.551 RESID 87 (T): H 6.919 6.919 7.652 -0.733 RESID 88 (L): N 123.348 123.348 123.007 0.341 RESID 88 (L): HA 3.223 3.223 3.726 -0.503 RESID 88 (L): C 179.473 179.473 179.195 0.278 RESID 88 (L): CA 57.525 57.525 57.908 -0.383 RESID 88 (L): CB 40.410 40.410 41.100 -0.690 RESID 88 (L): H 7.780 7.780 8.048 -0.268 RESID 89 (E): N 119.359 119.359 117.532 1.827 RESID 89 (E): HA 3.908 3.908 4.076 -0.168 RESID 89 (E): C 178.952 178.952 178.608 0.344 RESID 89 (E): CA 59.122 59.122 59.412 -0.290 RESID 89 (E): CB 29.170 29.170 28.779 0.391 RESID 89 (E): H 7.736 7.736 8.242 -0.506 RESID 90 (A): N 122.172 122.172 121.794 0.378 RESID 90 (A): HA 3.882 3.882 4.228 -0.346 RESID 90 (A): C 180.416 180.416 179.920 0.496 RESID 90 (A): CA 54.652 54.652 54.707 -0.055 RESID 90 (A): CB 17.930 17.930 18.739 -0.809 RESID 90 (A): H 7.069 7.069 7.427 -0.358 RESID 91 (I): N 116.892 116.892 119.172 -2.280 RESID 91 (I): HA 3.537 3.537 3.731 -0.194 RESID 91 (I): C 178.374 178.374 178.498 -0.124 RESID 91 (I): CA 64.806 64.806 64.666 0.140 RESID 91 (I): CB 39.261 39.261 37.013 2.248 RESID 91 (I): H 8.190 8.190 8.869 -0.679 RESID 92 (T): N 107.469 107.469 113.408 -5.939 RESID 92 (T): HA 3.857 3.857 4.163 -0.306 RESID 92 (T): C 175.415 175.415 174.959 0.456 RESID 92 (T): CA 62.826 62.826 64.651 -1.825 RESID 92 (T): CB 71.064 71.064 69.258 1.806 RESID 92 (T): H 7.500 7.500 7.942 -0.442 RESID 93 (K): N 116.931 116.931 115.569 1.362 RESID 93 (K): HA 3.588 3.588 4.209 -0.621 RESID 93 (K): C 174.891 174.891 175.228 -0.337 RESID 93 (K): CA 57.293 57.293 57.295 -0.002 RESID 93 (K): CB 28.848 28.848 30.626 -1.778 RESID 93 (K): H 7.602 7.602 7.601 0.001 RESID 94 (K): N 118.742 118.742 117.968 0.774 RESID 94 (K): HA 4.266 4.266 4.680 -0.414 RESID 94 (K): C 174.268 174.268 175.454 -1.186 RESID 94 (K): CA 54.077 54.077 53.943 0.134 RESID 94 (K): CB 36.578 36.578 35.947 0.631 RESID 94 (K): H 7.541 7.541 7.510 0.031 RESID 95 (S): N 112.229 112.229 117.940 -5.711 RESID 95 (S): HA 4.049 4.049 4.843 -0.794 RESID 95 (S): C 176.801 176.801 175.746 1.055 RESID 95 (S): CA 56.769 56.769 58.651 -1.882 RESID 95 (S): CB 63.965 63.965 64.125 -0.160 RESID 95 (S): H 8.095 8.095 8.707 -0.612 RESID 96 (L): N 125.872 125.872 121.333 4.539 RESID 96 (L): HA 3.423 3.423 3.974 -0.551 RESID 96 (L): C 178.974 178.974 178.439 0.535 RESID 96 (L): CA 57.461 57.461 57.758 -0.298 RESID 96 (L): CB 41.943 41.943 41.729 0.214 RESID 96 (L): H 9.681 9.681 8.734 0.947 RESID 97 (Y): N 115.081 115.081 115.171 -0.090 RESID 97 (Y): HA 3.614 3.614 4.381 -0.767 RESID 97 (Y): C 175.808 175.808 176.067 -0.259 RESID 97 (Y): CA 60.300 60.300 60.686 -0.386 RESID 97 (Y): CB 37.153 37.153 38.117 -0.964 RESID 97 (Y): H 7.650 7.650 8.311 -0.661 RESID 98 (D): N 117.258 117.258 119.554 -2.296 RESID 98 (D): HA 4.368 4.368 4.707 -0.339 RESID 98 (D): C 176.124 176.124 175.948 0.176 RESID 98 (D): CA 54.873 54.873 54.664 0.209 RESID 98 (D): CB 41.861 41.861 43.512 -1.651 RESID 98 (D): H 7.391 7.391 7.892 -0.501 RESID 99 (L): N 122.018 122.018 123.301 -1.283 RESID 99 (L): HA 3.945 3.945 4.358 -0.413 RESID 99 (L): C 175.802 175.802 175.666 0.136 RESID 99 (L): CA 54.285 54.285 54.697 -0.412 RESID 99 (L): CB 43.953 43.953 41.657 2.296 RESID 99 (L): H 6.973 6.973 8.174 -1.201 RESID 100 (S): HA 4.221 4.221 4.479 -0.258 RESID 100 (S): C 173.633 173.633 174.236 -0.603 RESID 100 (S): CA 57.334 57.334 58.334 -1.000 RESID 100 (S): CB 61.954 61.954 63.121 -1.167 RESID 101 (I): N 128.955 128.955 128.145 0.810 RESID 101 (I): HA 4.304 4.304 4.423 -0.119 RESID 101 (I): C 174.538 174.538 174.864 -0.326 RESID 101 (I): CA 59.633 59.633 60.217 -0.584 RESID 101 (I): CB 40.729 40.729 41.224 -0.495 RESID 101 (I): H 8.450 8.450 8.096 0.354 RESID 102 (R): N 124.504 124.504 123.588 0.916 RESID 102 (R): HA 4.765 4.765 4.961 -0.196 RESID 102 (R): C 175.580 175.580 175.229 0.351 RESID 102 (R): CA 54.013 54.013 54.643 -0.630 RESID 102 (R): CB 32.938 32.938 32.572 0.366 RESID 102 (R): H 7.650 7.650 8.322 -0.672 RESID 103 (C): N 123.039 123.039 122.982 0.057 RESID 103 (C): HA 4.330 4.330 4.842 -0.512 RESID 103 (C): C 178.309 178.309 176.355 1.954 RESID 103 (C): CA 58.611 58.611 58.811 -0.200 RESID 103 (C): CB 30.803 30.803 27.386 3.417 RESID 103 (C): H 8.505 8.505 8.960 -0.455 RESID 104 (H): N 128.205 128.205 128.325 -0.120 RESID 104 (H): HA 3.988 3.988 4.425 -0.437 RESID 104 (H): C 174.578 174.578 176.082 -1.504 RESID 104 (H): CA 58.611 58.611 58.204 0.407 RESID 104 (H): CB 29.409 29.409 30.061 -0.652 RESID 104 (H): H 8.687 8.687 9.246 -0.559 RESID 105 (R): N 122.904 122.904 118.349 4.555 RESID 105 (R): HA 4.074 4.074 4.353 -0.279 RESID 105 (R): C 177.144 177.144 176.210 0.934 RESID 105 (R): CA 57.927 57.927 58.291 -0.364 RESID 105 (R): CB 30.044 30.044 31.281 -1.237 RESID 105 (R): H 8.313 8.313 7.866 0.447 RESID 106 (C): N 117.302 117.302 115.271 2.031 RESID 106 (C): HA 4.611 4.611 4.897 -0.286 RESID 106 (C): C 176.169 176.169 174.258 1.911 RESID 106 (C): CA 59.123 59.123 58.633 0.490 RESID 106 (C): CB 31.987 31.987 28.898 3.089 RESID 106 (C): H 7.774 7.774 7.915 -0.141 RESID 107 (Q): N 114.676 114.676 114.278 0.398 RESID 107 (Q): HA 3.972 3.972 3.961 0.011 RESID 107 (Q): C 174.214 174.214 174.523 -0.309 RESID 107 (Q): CA 58.012 58.012 56.887 1.125 RESID 107 (Q): CB 25.775 25.775 26.103 -0.328 RESID 107 (Q): H 7.445 7.445 8.745 -1.300 RESID 108 (R): N 123.216 123.216 117.680 5.536 RESID 108 (R): HA 4.418 4.418 4.991 -0.573 RESID 108 (R): C 176.328 176.328 173.501 2.827 RESID 108 (R): CA 55.812 55.812 52.697 3.115 RESID 108 (R): CB 29.930 29.930 31.095 -1.165 RESID 108 (R): H 8.198 8.198 7.778 0.420 RESID 109 (P): HA 4.328 4.328 5.038 -0.710 RESID 109 (P): C 177.207 177.207 176.427 0.780 RESID 109 (P): CA 62.890 62.890 62.655 0.235 RESID 109 (P): CB 31.342 31.342 32.427 -1.085 RESID 110 (L): N 125.120 125.120 122.959 2.161 RESID 110 (L): HA 4.202 4.202 4.517 -0.315 RESID 110 (L): C 178.519 178.519 177.316 1.203 RESID 110 (L): CA 55.226 55.226 54.531 0.695 RESID 110 (L): CB 42.773 42.773 42.327 0.446 RESID 110 (L): H 8.970 8.970 8.976 -0.006 RESID 111 (G): N 110.726 110.726 109.605 1.121 RESID 111 (G): C 172.771 172.771 173.806 -1.035 RESID 111 (G): CA 44.093 44.093 44.375 -0.282 RESID 111 (G): H 9.243 9.243 7.834 1.409 RESID 112 (P): HA 3.910 3.910 4.144 -0.234 RESID 112 (P): C 179.071 179.071 178.524 0.547 RESID 112 (P): CA 65.955 65.955 64.297 1.658 RESID 112 (P): CB 31.405 31.405 31.320 0.086 RESID 113 (E): N 117.470 117.470 117.719 -0.249 RESID 113 (E): HA 3.933 3.933 4.028 -0.095 RESID 113 (E): C 179.695 179.695 178.998 0.697 RESID 113 (E): CA 59.633 59.633 59.677 -0.044 RESID 113 (E): CB 27.957 27.957 28.169 -0.212 RESID 113 (E): H 8.895 8.895 8.668 0.227 RESID 114 (E): N 120.592 120.592 118.889 1.703 RESID 114 (E): HA 3.831 3.831 4.146 -0.315 RESID 114 (E): C 179.784 179.784 179.028 0.756 RESID 114 (E): CA 59.058 59.058 59.620 -0.562 RESID 114 (E): CB 31.022 31.022 28.868 2.154 RESID 114 (E): H 7.404 7.404 8.935 -1.531 RESID 115 (K): N 119.050 119.050 118.880 0.170 RESID 115 (K): HA 3.754 3.754 4.235 -0.481 RESID 115 (K): C 177.260 177.260 178.842 -1.582 RESID 115 (K): CA 60.591 60.591 59.466 1.125 RESID 115 (K): CB 32.747 32.747 32.204 0.543 RESID 115 (K): H 7.787 7.787 7.484 0.303 RESID 116 (Q): N 116.815 116.815 120.098 -3.283 RESID 116 (Q): HA 3.652 3.652 4.037 -0.385 RESID 116 (Q): C 177.326 177.326 177.944 -0.618 RESID 116 (Q): CA 57.750 57.750 59.096 -1.346 RESID 116 (Q): CB 28.325 28.325 28.245 0.080 RESID 116 (Q): H 7.999 7.999 8.248 -0.249 RESID 117 (K): N 119.290 119.290 119.608 -0.318 RESID 117 (K): HA 3.966 3.966 4.229 -0.263 RESID 117 (K): C 178.407 178.407 179.496 -1.089 RESID 117 (K): CA 59.059 59.059 58.899 0.160 RESID 117 (K): CB 32.020 32.020 32.329 -0.309 RESID 117 (K): H 7.745 7.745 7.996 -0.251 RESID 118 (L): N 117.143 117.143 120.353 -3.210 RESID 118 (L): HA 3.639 3.639 3.993 -0.354 RESID 118 (L): C 178.387 178.387 178.961 -0.574 RESID 118 (L): CA 58.993 58.993 57.989 1.004 RESID 118 (L): CB 40.814 40.814 41.639 -0.825 RESID 118 (L): H 6.946 6.946 7.511 -0.565 RESID 119 (V): N 117.817 117.817 119.657 -1.840 RESID 119 (V): HA 3.933 3.933 3.867 0.066 RESID 119 (V): C 181.923 181.923 178.479 3.444 RESID 119 (V): CA 65.189 65.189 65.462 -0.273 RESID 119 (V): CB 31.533 31.533 30.785 0.748 RESID 119 (V): H 7.226 7.226 8.535 -1.309 RESID 120 (D): N 124.253 124.253 121.249 3.004 RESID 120 (D): HA 4.138 4.138 4.405 -0.267 RESID 120 (D): C 178.176 178.176 177.979 0.197 RESID 120 (D): CA 57.525 57.525 57.959 -0.434 RESID 120 (D): CB 40.155 40.155 41.288 -1.133 RESID 120 (D): H 9.072 9.072 8.572 0.500 RESID 121 (E): N 116.083 116.083 117.658 -1.575 RESID 121 (E): HA 4.138 4.138 4.412 -0.274 RESID 121 (E): C 174.770 174.770 176.410 -1.640 RESID 121 (E): CA 55.919 55.919 56.268 -0.349 RESID 121 (E): CB 29.110 29.110 30.017 -0.907 RESID 121 (E): H 7.890 7.890 8.069 -0.179 RESID 122 (K): N 116.507 116.507 114.304 2.203 RESID 122 (K): HA 3.857 3.857 3.961 -0.104 RESID 122 (K): C 175.338 175.338 175.401 -0.063 RESID 122 (K): CA 56.862 56.862 56.918 -0.056 RESID 122 (K): CB 28.704 28.704 29.512 -0.808 RESID 122 (K): H 7.773 7.773 7.854 -0.081 RESID 123 (K): N 117.470 117.470 118.895 -1.425 RESID 123 (K): HA 4.343 4.343 4.298 0.045 RESID 123 (K): C 175.043 175.043 176.291 -1.248 RESID 123 (K): CA 53.438 53.438 55.998 -2.560 RESID 123 (K): CB 33.321 33.321 33.102 0.219 RESID 123 (K): H 8.313 8.313 8.169 0.144 RESID 124 (R): N 117.335 117.335 119.796 -2.461 RESID 124 (R): HA 3.910 3.910 4.714 -0.804 RESID 124 (R): C 174.585 174.585 175.918 -1.333 RESID 124 (R): CA 55.658 55.658 54.874 0.784 RESID 124 (R): CB 31.791 31.791 32.402 -0.611 RESID 124 (R): H 7.808 7.808 8.018 -0.210 RESID 125 (F): N 118.241 118.241 119.301 -1.060 RESID 125 (F): HA 4.522 4.522 4.763 -0.241 RESID 125 (F): C 175.775 175.775 175.533 0.242 RESID 125 (F): CA 57.206 57.206 57.620 -0.414 RESID 125 (F): CB 41.560 41.560 40.887 0.673 RESID 125 (F): H 8.751 8.751 8.976 -0.225 RESID 126 (H): N 118.530 118.530 121.602 -3.072 RESID 126 (H): HA 5.353 5.353 5.648 -0.295 RESID 126 (H): C 175.729 175.729 174.299 1.430 RESID 126 (H): CA 54.907 54.907 54.403 0.504 RESID 126 (H): CB 33.130 33.130 33.000 0.130 RESID 126 (H): H 8.361 8.361 9.562 -1.201 RESID 127 (E): N 131.788 131.788 128.827 2.961 RESID 127 (E): HA 3.882 3.882 4.206 -0.324 RESID 127 (E): C 174.793 174.793 174.741 0.052 RESID 127 (E): CA 55.035 55.035 55.015 0.020 RESID 127 (E): CB 29.170 29.170 29.893 -0.723 RESID 127 (E): H 8.758 8.758 8.856 -0.098 RESID 128 (I): N 128.184 128.184 127.007 1.177 RESID 128 (I): HA 3.985 3.985 4.945 -0.960 RESID 128 (I): C 175.891 175.891 175.690 0.201 RESID 128 (I): CA 60.463 60.463 60.270 0.193 RESID 128 (I): CB 40.488 40.488 39.123 1.365 RESID 128 (I): H 8.703 8.703 8.920 -0.217 RESID 129 (A): N 132.539 132.539 130.618 1.921 RESID 129 (A): HA 3.678 3.678 3.908 -0.230 RESID 129 (A): C 177.344 177.344 177.737 -0.393 RESID 129 (A): CA 52.736 52.736 52.879 -0.143 RESID 129 (A): CB 16.845 16.845 17.097 -0.252 RESID 129 (A): H 9.154 9.154 8.870 0.284 RESID 130 (G): N 102.343 102.343 103.998 -1.655 RESID 130 (G): C 173.476 173.476 173.437 0.039 RESID 130 (G): CA 45.326 45.326 44.804 0.522 RESID 130 (G): H 8.300 8.300 8.952 -0.652 RESID 131 (R): N 119.821 119.821 120.857 -1.036 RESID 131 (R): HA 4.407 4.407 4.636 -0.229 RESID 131 (R): C 174.194 174.194 174.623 -0.429 RESID 131 (R): CA 53.757 53.757 53.368 0.389 RESID 131 (R): CB 32.641 32.641 31.998 0.643 RESID 131 (R): H 7.432 7.432 7.593 -0.161 RESID 132 (W): N 121.613 121.613 126.339 -4.726 RESID 132 (W): HA 4.660 4.660 5.265 -0.605 RESID 132 (W): C 177.066 177.066 176.607 0.459 RESID 132 (W): CA 58.036 58.036 56.684 1.352 RESID 132 (W): CB 30.384 30.384 30.754 -0.370 RESID 132 (W): H 8.792 8.792 8.893 -0.101 RESID 133 (T): N 113.385 113.385 111.014 2.371 RESID 133 (T): HA 5.672 5.672 5.601 0.071 RESID 133 (T): C 174.072 174.072 173.773 0.299 RESID 133 (T): CA 60.366 60.366 60.424 -0.058 RESID 133 (T): CB 74.228 74.228 72.504 1.724 RESID 133 (T): H 8.717 8.717 8.900 -0.183 RESID 134 (G): N 106.120 106.120 107.885 -1.765 RESID 134 (G): C 171.492 171.492 171.169 0.323 RESID 134 (G): CA 44.672 44.672 45.514 -0.842 RESID 134 (G): H 7.801 7.801 8.872 -1.071 RESID 135 (Q): N 121.960 121.960 119.575 2.385 RESID 135 (Q): HA 5.323 5.323 4.671 0.652 RESID 135 (Q): C 174.127 174.127 174.557 -0.430 RESID 135 (Q): CA 55.226 55.226 54.230 0.996 RESID 135 (Q): CB 31.852 31.852 31.100 0.752 RESID 135 (Q): H 6.666 6.666 8.335 -1.669 RESID 136 (C): N 127.144 127.144 121.655 5.489 RESID 136 (C): HA 4.392 4.392 4.650 -0.258 RESID 136 (C): C 174.515 174.515 176.354 -1.839 RESID 136 (C): CA 58.044 58.044 57.391 0.653 RESID 136 (C): CB 30.910 30.910 28.816 2.094 RESID 136 (C): H 9.059 9.059 8.276 0.783 RESID 137 (A): N 120.727 120.727 127.425 -6.698 RESID 137 (A): HA 4.046 4.046 4.210 -0.164 RESID 137 (A): C 180.471 180.471 179.256 1.215 RESID 137 (A): CA 55.263 55.263 55.423 -0.160 RESID 137 (A): CB 18.824 18.824 18.475 0.349 RESID 137 (A): H 9.421 9.421 8.914 0.507 RESID 138 (N): N 118.029 118.029 116.988 1.041 RESID 138 (N): HA 4.350 4.350 4.525 -0.175 RESID 138 (N): C 177.697 177.697 177.227 0.470 RESID 138 (N): CA 55.929 55.929 56.471 -0.542 RESID 138 (N): CB 39.005 39.005 38.326 0.679 RESID 138 (N): H 8.402 8.402 8.655 -0.253 RESID 139 (C): N 124.099 124.099 116.081 8.018 RESID 139 (C): HA 3.806 3.806 4.707 -0.901 RESID 139 (C): C 176.922 176.922 176.691 0.231 RESID 139 (C): CA 63.337 63.337 59.306 4.031 RESID 139 (C): CB 29.362 29.362 26.195 3.167 RESID 139 (C): H 8.566 8.566 7.766 0.800 RESID 140 (W): N 121.992 121.992 124.100 -2.108 RESID 140 (W): HA 4.074 4.074 4.334 -0.260 RESID 140 (W): C 177.459 177.459 178.600 -1.141 RESID 140 (W): CA 58.734 58.734 60.520 -1.786 RESID 140 (W): CB 29.268 29.268 29.000 0.268 RESID 140 (W): H 8.089 8.089 7.820 0.269 RESID 141 (Q): N 119.840 119.840 117.667 2.173 RESID 141 (Q): HA 3.806 3.806 3.894 -0.088 RESID 141 (Q): C 176.723 176.723 178.824 -2.101 RESID 141 (Q): CA 57.206 57.206 58.358 -1.152 RESID 141 (Q): CB 28.640 28.640 28.079 0.561 RESID 141 (Q): H 7.890 7.890 8.741 -0.851 RESID 142 (R): N 120.052 120.052 118.065 1.987 RESID 142 (R): HA 3.972 3.972 4.146 -0.174 RESID 142 (R): C 177.244 177.244 176.500 0.744 RESID 142 (R): CA 57.270 57.270 58.241 -0.971 RESID 142 (R): CB 30.257 30.257 30.320 -0.063 RESID 142 (R): H 7.801 7.801 7.597 0.204 RESID 143 (T): N 113.500 113.500 111.868 1.632 RESID 143 (T): HA 4.037 4.037 4.531 -0.494 RESID 143 (T): C 174.825 174.825 174.715 0.110 RESID 143 (T): CA 62.851 62.851 62.030 0.821 RESID 143 (T): CB 69.717 69.717 69.450 0.267 RESID 143 (T): H 7.821 7.821 7.819 0.002 RESID 144 (R): N 122.846 122.846 119.586 3.260 RESID 144 (R): HA 4.005 4.005 4.436 -0.431 RESID 144 (R): C 176.534 176.534 176.494 0.040 RESID 144 (R): CA 56.504 56.504 55.292 1.212 RESID 144 (R): CB 30.320 30.320 31.100 -0.780 RESID 144 (R): H 7.931 7.931 7.558 0.373 RESID 145 (Q): N 121.054 121.054 119.242 1.812 RESID 145 (Q): HA 4.010 4.010 4.421 -0.411 RESID 145 (Q): C 176.146 176.146 176.510 -0.364 RESID 145 (Q): CA 56.057 56.057 54.635 1.422 RESID 145 (Q): CB 29.170 29.170 29.553 -0.383 RESID 145 (Q): H 8.177 8.177 7.635 0.542 RESID 146 (R): N 121.748 121.748 123.872 -2.124 RESID 146 (R): HA 3.976 3.976 4.340 -0.364 RESID 146 (R): C 176.046 176.046 175.895 0.151 RESID 146 (R): CA 56.312 56.312 55.673 0.639 RESID 146 (R): CB 30.511 30.511 28.733 1.778 RESID 146 (R): H 8.197 8.197 8.499 -0.302 RESID 147 (N): N 119.204 119.204 119.664 -0.460 RESID 147 (N): HA 4.451 4.451 4.676 -0.225 RESID 147 (N): C 175.207 175.207 174.149 1.058 RESID 147 (N): CA 53.247 53.247 53.442 -0.195 RESID 147 (N): CB 38.558 38.558 38.857 -0.299 RESID 147 (N): H 8.313 8.313 8.228 0.085 RESID 148 (E): N 120.919 120.919 119.522 1.397 RESID 148 (E): HA 4.087 4.087 4.576 -0.489 RESID 148 (E): C 176.534 176.534 174.346 2.188 RESID 148 (E): CA 56.759 56.759 55.498 1.261 RESID 148 (E): CB 30.128 30.128 31.944 -1.816 RESID 148 (E): H 8.252 8.252 8.004 0.248 RESID 149 (T): N 114.946 114.946 121.678 -6.732 RESID 149 (T): HA 4.052 4.052 4.601 -0.549 RESID 149 (T): C 174.203 174.203 174.134 0.069 RESID 149 (T): CA 62.066 62.066 62.380 -0.314 RESID 149 (T): CB 69.651 69.651 69.680 -0.029 RESID 149 (T): H 8.033 8.033 8.419 -0.386 RESID 150 (Q): N 123.810 123.810 124.121 -0.311 RESID 150 (Q): HA 4.151 4.151 4.325 -0.174 RESID 150 (Q): C 174.893 174.893 175.525 -0.632 RESID 150 (Q): CA 55.801 55.801 57.474 -1.673 RESID 150 (Q): CB 29.362 29.362 29.795 -0.433 RESID 150 (Q): H 8.231 8.231 9.464 -1.233 N HA C CA CB H RESID 79 (M): 3.758 -0.162 0.072 -0.331 -0.609 0.192 RESID 80 (S): 2.980 -0.929 1.606 0.468 -1.066 1.210 RESID 81 (R): -5.849 -0.271 1.075 1.301 -0.929 -0.464 RESID 82 (S): -1.936 -0.433 0.549 0.507 0.344 -0.306 RESID 83 (V): -3.532 0.201 1.234 -1.784 1.335 0.051 RESID 84 (Y): 1.508 -0.354 0.148 0.645 -0.693 0.424 RESID 85 (G): 1.637 ----- -1.055 1.482 ----- 1.303 RESID 86 (T): -4.425 -0.103 1.271 -0.726 -0.358 -0.311 RESID 87 (T): 1.767 -0.395 -0.697 -0.637 -0.551 -0.733 RESID 88 (L): 0.341 -0.503 0.278 -0.383 -0.690 -0.268 RESID 89 (E): 1.827 -0.168 0.344 -0.290 0.391 -0.506 RESID 90 (A): 0.378 -0.346 0.496 -0.055 -0.809 -0.358 RESID 91 (I): -2.280 -0.194 -0.124 0.140 2.248 -0.679 RESID 92 (T): -5.939 -0.306 0.456 -1.825 1.806 -0.442 RESID 93 (K): 1.362 -0.621 -0.337 -0.002 -1.778 0.001 RESID 94 (K): 0.774 -0.414 -1.186 0.134 0.631 0.031 RESID 95 (S): -5.711 -0.794 1.055 -1.882 -0.160 -0.612 RESID 96 (L): 4.539 -0.551 0.535 -0.298 0.214 0.947 RESID 97 (Y): -0.090 -0.767 -0.259 -0.386 -0.964 -0.661 RESID 98 (D): -2.296 -0.339 0.176 0.209 -1.651 -0.501 RESID 99 (L): -1.283 -0.413 0.136 -0.412 2.296 -1.201 RESID 100 (S): ----- -0.258 -0.603 -1.000 -1.167 ----- RESID 101 (I): 0.810 -0.119 -0.326 -0.584 -0.495 0.354 RESID 102 (R): 0.916 -0.196 0.351 -0.630 0.366 -0.672 RESID 103 (C): 0.057 -0.512 1.954 -0.200 3.417 -0.455 RESID 104 (H): -0.120 -0.437 -1.504 0.407 -0.652 -0.559 RESID 105 (R): 4.555 -0.279 0.934 -0.364 -1.237 0.447 RESID 106 (C): 2.031 -0.286 1.911 0.490 3.089 -0.141 RESID 107 (Q): 0.398 0.011 -0.309 1.125 -0.328 -1.300 RESID 108 (R): 5.536 -0.573 2.827 3.115 -1.165 0.420 RESID 109 (P): ----- -0.710 0.780 0.235 -1.085 ----- RESID 110 (L): 2.161 -0.315 1.203 0.695 0.446 -0.006 RESID 111 (G): 1.121 ----- -1.035 -0.282 ----- 1.409 RESID 112 (P): ----- -0.234 0.547 1.658 0.086 ----- RESID 113 (E): -0.249 -0.095 0.697 -0.044 -0.212 0.227 RESID 114 (E): 1.703 -0.315 0.756 -0.562 2.154 -1.531 RESID 115 (K): 0.170 -0.481 -1.582 1.125 0.543 0.303 RESID 116 (Q): -3.283 -0.385 -0.618 -1.346 0.080 -0.249 RESID 117 (K): -0.318 -0.263 -1.089 0.160 -0.309 -0.251 RESID 118 (L): -3.210 -0.354 -0.574 1.004 -0.825 -0.565 RESID 119 (V): -1.840 0.066 3.444 -0.273 0.748 -1.309 RESID 120 (D): 3.004 -0.267 0.197 -0.434 -1.133 0.500 RESID 121 (E): -1.575 -0.274 -1.640 -0.349 -0.907 -0.179 RESID 122 (K): 2.203 -0.104 -0.063 -0.056 -0.808 -0.081 RESID 123 (K): -1.425 0.045 -1.248 -2.560 0.219 0.144 RESID 124 (R): -2.461 -0.804 -1.333 0.784 -0.611 -0.210 RESID 125 (F): -1.060 -0.241 0.242 -0.414 0.673 -0.225 RESID 126 (H): -3.072 -0.295 1.430 0.504 0.130 -1.201 RESID 127 (E): 2.961 -0.324 0.052 0.020 -0.723 -0.098 RESID 128 (I): 1.177 -0.960 0.201 0.193 1.365 -0.217 RESID 129 (A): 1.921 -0.230 -0.393 -0.143 -0.252 0.284 RESID 130 (G): -1.655 ----- 0.039 0.522 ----- -0.652 RESID 131 (R): -1.036 -0.229 -0.429 0.389 0.643 -0.161 RESID 132 (W): -4.726 -0.605 0.459 1.352 -0.370 -0.101 RESID 133 (T): 2.371 0.071 0.299 -0.058 1.724 -0.183 RESID 134 (G): -1.765 ----- 0.323 -0.842 ----- -1.071 RESID 135 (Q): 2.385 0.652 -0.430 0.996 0.752 -1.669 RESID 136 (C): 5.489 -0.258 -1.839 0.653 2.094 0.783 RESID 137 (A): -6.698 -0.164 1.215 -0.160 0.349 0.507 RESID 138 (N): 1.041 -0.175 0.470 -0.542 0.679 -0.253 RESID 139 (C): 8.018 -0.901 0.231 4.031 3.167 0.800 RESID 140 (W): -2.108 -0.260 -1.141 -1.786 0.268 0.269 RESID 141 (Q): 2.173 -0.088 -2.101 -1.152 0.561 -0.851 RESID 142 (R): 1.987 -0.174 0.744 -0.971 -0.063 0.204 RESID 143 (T): 1.632 -0.494 0.110 0.821 0.267 0.002 RESID 144 (R): 3.260 -0.431 0.040 1.212 -0.780 0.373 RESID 145 (Q): 1.812 -0.411 -0.364 1.422 -0.383 0.542 RESID 146 (R): -2.124 -0.364 0.151 0.639 1.778 -0.302 RESID 147 (N): -0.460 -0.225 1.058 -0.195 -0.299 0.085 RESID 148 (E): 1.397 -0.489 2.188 1.261 -1.816 0.248 RESID 149 (T): -6.732 -0.549 0.069 -0.314 -0.029 -0.386 RESID 150 (Q): -0.311 -0.174 -0.632 -1.673 -0.433 -1.233 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 69 Average Difference: -0.052 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 77 Average Difference: 0.312 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 73 Average Difference: -0.180 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 73 Average Difference: -0.067 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 69 Average Difference: -0.101 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 69 Average Difference: 0.161 +/- 0.641 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.872 -0.525 RESID 78 (H): C 175.140 175.140 174.456 0.684 RESID 78 (H): CA 56.358 56.358 54.740 1.617 RESID 78 (H): CB 30.889 30.889 31.237 -0.348 RESID 79 (M): N 122.047 122.047 119.645 2.402 RESID 79 (M): HA 4.344 4.344 4.633 -0.289 RESID 79 (M): C 175.632 175.632 174.987 0.645 RESID 79 (M): CA 55.001 55.001 52.884 2.117 RESID 79 (M): CB 32.569 32.569 35.768 -3.199 RESID 79 (M): H 8.080 8.080 8.682 -0.602 RESID 80 (S): N 118.202 118.202 116.726 1.476 RESID 80 (S): HA 4.176 4.176 4.573 -0.397 RESID 80 (S): C 174.383 174.383 174.299 0.084 RESID 80 (S): CA 58.292 58.292 58.702 -0.409 RESID 80 (S): CB 63.528 63.528 63.177 0.351 RESID 80 (S): H 8.382 8.382 8.350 0.032 RESID 81 (R): N 121.228 121.228 129.037 -7.809 RESID 81 (R): HA 4.327 4.327 4.499 -0.172 RESID 81 (R): C 175.037 175.037 174.483 0.554 RESID 81 (R): CA 56.631 56.631 54.818 1.813 RESID 81 (R): CB 33.641 33.641 33.512 0.129 RESID 81 (R): H 7.978 7.978 8.377 -0.399 RESID 82 (S): N 118.087 118.087 120.658 -2.571 RESID 82 (S): HA 5.417 5.417 5.675 -0.258 RESID 82 (S): C 174.388 174.388 174.326 0.062 RESID 82 (S): CA 57.461 57.461 57.404 0.057 RESID 82 (S): CB 64.295 64.295 63.642 0.653 RESID 82 (S): H 8.272 8.272 8.526 -0.254 RESID 83 (V): N 115.639 115.639 118.568 -2.929 RESID 83 (V): HA 4.662 4.662 4.676 -0.014 RESID 83 (V): C 174.683 174.683 174.063 0.620 RESID 83 (V): CA 58.077 58.077 59.445 -1.368 RESID 83 (V): CB 36.499 36.499 35.493 1.006 RESID 83 (V): H 8.765 8.765 8.748 0.017 RESID 84 (Y): N 119.744 119.744 118.305 1.439 RESID 84 (Y): HA 4.752 4.752 4.909 -0.157 RESID 84 (Y): C 178.164 178.164 178.036 0.128 RESID 84 (Y): CA 58.228 58.228 58.340 -0.112 RESID 84 (Y): CB 38.941 38.941 39.424 -0.483 RESID 84 (Y): H 8.382 8.382 7.989 0.393 RESID 85 (G): N 110.032 110.032 108.920 1.112 RESID 85 (G): C 174.644 174.644 175.815 -1.171 RESID 85 (G): CA 48.393 48.393 48.080 0.313 RESID 85 (G): H 10.672 10.672 9.411 1.261 RESID 86 (T): N 111.381 111.381 116.849 -5.468 RESID 86 (T): HA 3.910 3.910 4.132 -0.222 RESID 86 (T): C 177.451 177.451 176.352 1.099 RESID 86 (T): CA 64.747 64.747 66.418 -1.671 RESID 86 (T): CB 68.016 68.016 68.480 -0.464 RESID 86 (T): H 8.074 8.074 8.312 -0.238 RESID 87 (T): N 120.650 120.650 119.441 1.209 RESID 87 (T): HA 3.831 3.831 4.306 -0.475 RESID 87 (T): C 175.137 175.137 175.783 -0.646 RESID 87 (T): CA 65.061 65.061 66.285 -1.224 RESID 87 (T): CB 68.510 68.510 68.832 -0.322 RESID 87 (T): H 6.919 6.919 8.098 -1.179 RESID 88 (L): N 123.348 123.348 123.024 0.324 RESID 88 (L): HA 3.223 3.223 3.905 -0.682 RESID 88 (L): C 179.473 179.473 178.988 0.485 RESID 88 (L): CA 57.525 57.525 58.655 -1.130 RESID 88 (L): CB 40.410 40.410 40.849 -0.439 RESID 88 (L): H 7.780 7.780 8.012 -0.232 RESID 89 (E): N 119.359 119.359 118.299 1.060 RESID 89 (E): HA 3.908 3.908 4.097 -0.189 RESID 89 (E): C 178.952 178.952 178.663 0.289 RESID 89 (E): CA 59.122 59.122 59.290 -0.168 RESID 89 (E): CB 29.170 29.170 28.883 0.287 RESID 89 (E): H 7.736 7.736 8.261 -0.525 RESID 90 (A): N 122.172 122.172 121.032 1.140 RESID 90 (A): HA 3.882 3.882 4.236 -0.354 RESID 90 (A): C 180.416 180.416 179.859 0.557 RESID 90 (A): CA 54.652 54.652 54.661 -0.009 RESID 90 (A): CB 17.930 17.930 18.739 -0.809 RESID 90 (A): H 7.069 7.069 7.325 -0.256 RESID 91 (I): N 116.892 116.892 119.289 -2.397 RESID 91 (I): HA 3.537 3.537 3.639 -0.102 RESID 91 (I): C 178.374 178.374 178.301 0.073 RESID 91 (I): CA 64.806 64.806 66.117 -1.311 RESID 91 (I): CB 39.261 39.261 38.289 0.972 RESID 91 (I): H 8.190 8.190 8.781 -0.591 RESID 92 (T): N 107.469 107.469 114.591 -7.122 RESID 92 (T): HA 3.857 3.857 4.170 -0.313 RESID 92 (T): C 175.415 175.415 174.566 0.849 RESID 92 (T): CA 62.826 62.826 64.921 -2.095 RESID 92 (T): CB 71.064 71.064 69.055 2.009 RESID 92 (T): H 7.500 7.500 7.930 -0.430 RESID 93 (K): N 116.931 116.931 114.684 2.247 RESID 93 (K): HA 3.588 3.588 4.129 -0.541 RESID 93 (K): C 174.891 174.891 175.381 -0.490 RESID 93 (K): CA 57.293 57.293 57.314 -0.021 RESID 93 (K): CB 28.848 28.848 30.531 -1.683 RESID 93 (K): H 7.602 7.602 8.069 -0.467 RESID 94 (K): N 118.742 118.742 118.296 0.446 RESID 94 (K): HA 4.266 4.266 4.597 -0.331 RESID 94 (K): C 174.268 174.268 175.235 -0.967 RESID 94 (K): CA 54.077 54.077 54.531 -0.454 RESID 94 (K): CB 36.578 36.578 36.787 -0.209 RESID 94 (K): H 7.541 7.541 7.586 -0.045 RESID 95 (S): N 112.229 112.229 117.494 -5.265 RESID 95 (S): HA 4.049 4.049 4.887 -0.838 RESID 95 (S): C 176.801 176.801 176.294 0.507 RESID 95 (S): CA 56.769 56.769 58.202 -1.433 RESID 95 (S): CB 63.965 63.965 63.847 0.118 RESID 95 (S): H 8.095 8.095 8.591 -0.496 RESID 96 (L): N 125.872 125.872 124.382 1.490 RESID 96 (L): HA 3.423 3.423 3.644 -0.221 RESID 96 (L): C 178.974 178.974 178.461 0.513 RESID 96 (L): CA 57.461 57.461 58.563 -1.102 RESID 96 (L): CB 41.943 41.943 41.329 0.614 RESID 96 (L): H 9.681 9.681 9.177 0.504 RESID 97 (Y): N 115.081 115.081 117.446 -2.365 RESID 97 (Y): HA 3.614 3.614 4.020 -0.406 RESID 97 (Y): C 175.808 175.808 177.374 -1.566 RESID 97 (Y): CA 60.300 60.300 61.523 -1.223 RESID 97 (Y): CB 37.153 37.153 38.227 -1.074 RESID 97 (Y): H 7.650 7.650 8.186 -0.536 RESID 98 (D): N 117.258 117.258 119.306 -2.048 RESID 98 (D): HA 4.368 4.368 4.387 -0.019 RESID 98 (D): C 176.124 176.124 175.923 0.201 RESID 98 (D): CA 54.873 54.873 55.599 -0.725 RESID 98 (D): CB 41.861 41.861 41.682 0.179 RESID 98 (D): H 7.391 7.391 7.778 -0.387 RESID 99 (L): N 122.018 122.018 121.930 0.088 RESID 99 (L): HA 3.945 3.945 4.265 -0.320 RESID 99 (L): C 175.802 175.802 175.399 0.403 RESID 99 (L): CA 54.285 54.285 55.377 -1.093 RESID 99 (L): CB 43.953 43.953 41.995 1.958 RESID 99 (L): H 6.973 6.973 8.088 -1.115 RESID 100 (S): HA 4.221 4.221 4.520 -0.299 RESID 100 (S): C 173.633 173.633 174.215 -0.582 RESID 100 (S): CA 57.334 57.334 58.019 -0.685 RESID 100 (S): CB 61.954 61.954 62.355 -0.401 RESID 101 (I): N 128.955 128.955 125.812 3.143 RESID 101 (I): HA 4.304 4.304 4.122 0.182 RESID 101 (I): C 174.538 174.538 175.295 -0.757 RESID 101 (I): CA 59.633 59.633 61.159 -1.526 RESID 101 (I): CB 40.729 40.729 39.139 1.590 RESID 101 (I): H 8.450 8.450 7.633 0.817 RESID 102 (R): N 124.504 124.504 123.531 0.973 RESID 102 (R): HA 4.765 4.765 4.951 -0.186 RESID 102 (R): C 175.580 175.580 175.096 0.484 RESID 102 (R): CA 54.013 54.013 54.600 -0.587 RESID 102 (R): CB 32.938 32.938 32.776 0.162 RESID 102 (R): H 7.650 7.650 8.146 -0.496 RESID 103 (C): N 123.039 123.039 122.093 0.946 RESID 103 (C): HA 4.330 4.330 4.806 -0.476 RESID 103 (C): C 178.309 178.309 176.322 1.987 RESID 103 (C): CA 58.611 58.611 58.431 0.180 RESID 103 (C): CB 30.803 30.803 27.703 3.100 RESID 103 (C): H 8.505 8.505 8.927 -0.422 RESID 104 (H): N 128.205 128.205 129.035 -0.830 RESID 104 (H): HA 3.988 3.988 4.477 -0.489 RESID 104 (H): C 174.578 174.578 175.532 -0.954 RESID 104 (H): CA 58.611 58.611 57.901 0.710 RESID 104 (H): CB 29.409 29.409 29.847 -0.438 RESID 104 (H): H 8.687 8.687 9.245 -0.558 RESID 105 (R): N 122.904 122.904 118.441 4.463 RESID 105 (R): HA 4.074 4.074 4.303 -0.229 RESID 105 (R): C 177.144 177.144 176.636 0.508 RESID 105 (R): CA 57.927 57.927 58.443 -0.516 RESID 105 (R): CB 30.044 30.044 31.408 -1.364 RESID 105 (R): H 8.313 8.313 7.841 0.472 RESID 106 (C): N 117.302 117.302 115.257 2.045 RESID 106 (C): HA 4.611 4.611 4.910 -0.299 RESID 106 (C): C 176.169 176.169 174.202 1.967 RESID 106 (C): CA 59.123 59.123 58.187 0.937 RESID 106 (C): CB 31.987 31.987 29.404 2.583 RESID 106 (C): H 7.774 7.774 7.621 0.153 RESID 107 (Q): N 114.676 114.676 114.026 0.650 RESID 107 (Q): HA 3.972 3.972 3.961 0.011 RESID 107 (Q): C 174.214 174.214 174.730 -0.516 RESID 107 (Q): CA 58.012 58.012 57.090 0.922 RESID 107 (Q): CB 25.775 25.775 25.966 -0.191 RESID 107 (Q): H 7.445 7.445 8.828 -1.383 RESID 108 (R): N 123.216 123.216 117.999 5.217 RESID 108 (R): HA 4.418 4.418 4.967 -0.549 RESID 108 (R): C 176.328 176.328 173.628 2.700 RESID 108 (R): CA 55.812 55.812 52.776 3.036 RESID 108 (R): CB 29.930 29.930 30.795 -0.865 RESID 108 (R): H 8.198 8.198 7.812 0.386 RESID 109 (P): HA 4.328 4.328 4.923 -0.595 RESID 109 (P): C 177.207 177.207 176.486 0.721 RESID 109 (P): CA 62.890 62.890 62.664 0.226 RESID 109 (P): CB 31.342 31.342 32.399 -1.057 RESID 110 (L): N 125.120 125.120 122.866 2.254 RESID 110 (L): HA 4.202 4.202 4.394 -0.192 RESID 110 (L): C 178.519 178.519 176.836 1.683 RESID 110 (L): CA 55.226 55.226 54.560 0.666 RESID 110 (L): CB 42.773 42.773 41.825 0.948 RESID 110 (L): H 8.970 8.970 8.729 0.241 RESID 111 (G): N 110.726 110.726 110.526 0.200 RESID 111 (G): C 172.771 172.771 173.798 -1.027 RESID 111 (G): CA 44.093 44.093 44.410 -0.317 RESID 111 (G): H 9.243 9.243 8.328 0.915 RESID 112 (P): HA 3.910 3.910 4.435 -0.525 RESID 112 (P): C 179.071 179.071 178.445 0.626 RESID 112 (P): CA 65.955 65.955 65.193 0.762 RESID 112 (P): CB 31.405 31.405 32.091 -0.686 RESID 113 (E): N 117.470 117.470 118.819 -1.349 RESID 113 (E): HA 3.933 3.933 4.137 -0.204 RESID 113 (E): C 179.695 179.695 178.485 1.210 RESID 113 (E): CA 59.633 59.633 59.717 -0.083 RESID 113 (E): CB 27.957 27.957 28.495 -0.538 RESID 113 (E): H 8.895 8.895 8.884 0.011 RESID 114 (E): N 120.592 120.592 120.678 -0.086 RESID 114 (E): HA 3.831 3.831 4.182 -0.351 RESID 114 (E): C 179.784 179.784 179.119 0.665 RESID 114 (E): CA 59.058 59.058 59.645 -0.587 RESID 114 (E): CB 31.022 31.022 29.018 2.004 RESID 114 (E): H 7.404 7.404 8.727 -1.323 RESID 115 (K): N 119.050 119.050 119.164 -0.114 RESID 115 (K): HA 3.754 3.754 4.217 -0.463 RESID 115 (K): C 177.260 177.260 179.722 -2.462 RESID 115 (K): CA 60.591 60.591 59.547 1.044 RESID 115 (K): CB 32.747 32.747 32.351 0.396 RESID 115 (K): H 7.787 7.787 7.538 0.249 RESID 116 (Q): N 116.815 116.815 118.637 -1.822 RESID 116 (Q): HA 3.652 3.652 4.211 -0.559 RESID 116 (Q): C 177.326 177.326 178.657 -1.331 RESID 116 (Q): CA 57.750 57.750 58.779 -1.029 RESID 116 (Q): CB 28.325 28.325 28.619 -0.294 RESID 116 (Q): H 7.999 7.999 8.234 -0.235 RESID 117 (K): N 119.290 119.290 120.799 -1.509 RESID 117 (K): HA 3.966 3.966 4.327 -0.361 RESID 117 (K): C 178.407 178.407 179.432 -1.025 RESID 117 (K): CA 59.059 59.059 57.837 1.222 RESID 117 (K): CB 32.020 32.020 32.601 -0.581 RESID 117 (K): H 7.745 7.745 8.301 -0.556 RESID 118 (L): N 117.143 117.143 120.450 -3.307 RESID 118 (L): HA 3.639 3.639 4.070 -0.431 RESID 118 (L): C 178.387 178.387 178.668 -0.281 RESID 118 (L): CA 58.993 58.993 58.257 0.736 RESID 118 (L): CB 40.814 40.814 41.679 -0.865 RESID 118 (L): H 6.946 6.946 8.226 -1.280 RESID 119 (V): N 117.817 117.817 119.363 -1.546 RESID 119 (V): HA 3.933 3.933 3.713 0.220 RESID 119 (V): C 181.923 181.923 178.909 3.014 RESID 119 (V): CA 65.189 65.189 66.550 -1.361 RESID 119 (V): CB 31.533 31.533 31.609 -0.076 RESID 119 (V): H 7.226 7.226 7.888 -0.662 RESID 120 (D): N 124.253 124.253 121.588 2.665 RESID 120 (D): HA 4.138 4.138 4.380 -0.242 RESID 120 (D): C 178.176 178.176 177.667 0.509 RESID 120 (D): CA 57.525 57.525 58.075 -0.549 RESID 120 (D): CB 40.155 40.155 41.016 -0.861 RESID 120 (D): H 9.072 9.072 8.482 0.590 RESID 121 (E): N 116.083 116.083 117.435 -1.352 RESID 121 (E): HA 4.138 4.138 4.458 -0.320 RESID 121 (E): C 174.770 174.770 175.566 -0.796 RESID 121 (E): CA 55.919 55.919 55.668 0.251 RESID 121 (E): CB 29.110 29.110 30.100 -0.990 RESID 121 (E): H 7.890 7.890 8.048 -0.158 RESID 122 (K): N 116.507 116.507 116.415 0.092 RESID 122 (K): HA 3.857 3.857 4.012 -0.155 RESID 122 (K): C 175.338 175.338 175.800 -0.462 RESID 122 (K): CA 56.862 56.862 57.098 -0.236 RESID 122 (K): CB 28.704 28.704 29.756 -1.052 RESID 122 (K): H 7.773 7.773 7.791 -0.018 RESID 123 (K): N 117.470 117.470 119.390 -1.920 RESID 123 (K): HA 4.343 4.343 4.477 -0.134 RESID 123 (K): C 175.043 175.043 175.822 -0.779 RESID 123 (K): CA 53.438 53.438 54.684 -1.246 RESID 123 (K): CB 33.321 33.321 34.307 -0.986 RESID 123 (K): H 8.313 8.313 8.409 -0.096 RESID 124 (R): N 117.335 117.335 119.969 -2.634 RESID 124 (R): HA 3.910 3.910 4.513 -0.603 RESID 124 (R): C 174.585 174.585 175.734 -1.149 RESID 124 (R): CA 55.658 55.658 55.014 0.644 RESID 124 (R): CB 31.791 31.791 31.948 -0.157 RESID 124 (R): H 7.808 7.808 8.032 -0.224 RESID 125 (F): N 118.241 118.241 119.955 -1.714 RESID 125 (F): HA 4.522 4.522 4.682 -0.160 RESID 125 (F): C 175.775 175.775 175.050 0.725 RESID 125 (F): CA 57.206 57.206 57.720 -0.514 RESID 125 (F): CB 41.560 41.560 40.745 0.815 RESID 125 (F): H 8.751 8.751 8.693 0.058 RESID 126 (H): N 118.530 118.530 121.303 -2.773 RESID 126 (H): HA 5.353 5.353 5.113 0.240 RESID 126 (H): C 175.729 175.729 173.746 1.983 RESID 126 (H): CA 54.907 54.907 54.753 0.154 RESID 126 (H): CB 33.130 33.130 31.862 1.268 RESID 126 (H): H 8.361 8.361 9.235 -0.874 RESID 127 (E): N 131.788 131.788 129.133 2.655 RESID 127 (E): HA 3.882 3.882 4.571 -0.689 RESID 127 (E): C 174.793 174.793 174.920 -0.127 RESID 127 (E): CA 55.035 55.035 54.100 0.935 RESID 127 (E): CB 29.170 29.170 31.098 -1.928 RESID 127 (E): H 8.758 8.758 8.727 0.031 RESID 128 (I): N 128.184 128.184 119.976 8.208 RESID 128 (I): HA 3.985 3.985 4.546 -0.561 RESID 128 (I): C 175.891 175.891 175.066 0.825 RESID 128 (I): CA 60.463 60.463 59.580 0.883 RESID 128 (I): CB 40.488 40.488 39.689 0.799 RESID 128 (I): H 8.703 8.703 8.750 -0.047 RESID 129 (A): N 132.539 132.539 128.512 4.027 RESID 129 (A): HA 3.678 3.678 4.058 -0.380 RESID 129 (A): C 177.344 177.344 178.621 -1.277 RESID 129 (A): CA 52.736 52.736 53.197 -0.461 RESID 129 (A): CB 16.845 16.845 17.724 -0.879 RESID 129 (A): H 9.154 9.154 9.026 0.128 RESID 130 (G): N 102.343 102.343 103.249 -0.906 RESID 130 (G): C 173.476 173.476 174.135 -0.659 RESID 130 (G): CA 45.326 45.326 45.103 0.223 RESID 130 (G): H 8.300 8.300 8.331 -0.031 RESID 131 (R): N 119.821 119.821 120.352 -0.531 RESID 131 (R): HA 4.407 4.407 4.632 -0.225 RESID 131 (R): C 174.194 174.194 174.877 -0.683 RESID 131 (R): CA 53.757 53.757 53.511 0.246 RESID 131 (R): CB 32.641 32.641 31.559 1.082 RESID 131 (R): H 7.432 7.432 7.765 -0.333 RESID 132 (W): N 121.613 121.613 123.456 -1.843 RESID 132 (W): HA 4.660 4.660 5.238 -0.578 RESID 132 (W): C 177.066 177.066 176.821 0.245 RESID 132 (W): CA 58.036 58.036 56.516 1.520 RESID 132 (W): CB 30.384 30.384 31.366 -0.982 RESID 132 (W): H 8.792 8.792 8.828 -0.036 RESID 133 (T): N 113.385 113.385 111.895 1.490 RESID 133 (T): HA 5.672 5.672 5.776 -0.104 RESID 133 (T): C 174.072 174.072 173.725 0.347 RESID 133 (T): CA 60.366 60.366 60.408 -0.042 RESID 133 (T): CB 74.228 74.228 72.423 1.805 RESID 133 (T): H 8.717 8.717 9.039 -0.322 RESID 134 (G): N 106.120 106.120 107.660 -1.540 RESID 134 (G): C 171.492 171.492 171.194 0.298 RESID 134 (G): CA 44.672 44.672 45.789 -1.117 RESID 134 (G): H 7.801 7.801 8.811 -1.010 RESID 135 (Q): N 121.960 121.960 120.176 1.784 RESID 135 (Q): HA 5.323 5.323 4.664 0.659 RESID 135 (Q): C 174.127 174.127 174.726 -0.599 RESID 135 (Q): CA 55.226 55.226 53.844 1.382 RESID 135 (Q): CB 31.852 31.852 30.895 0.957 RESID 135 (Q): H 6.666 6.666 8.338 -1.672 RESID 136 (C): N 127.144 127.144 121.870 5.274 RESID 136 (C): HA 4.392 4.392 4.628 -0.236 RESID 136 (C): C 174.515 174.515 176.239 -1.724 RESID 136 (C): CA 58.044 58.044 57.531 0.513 RESID 136 (C): CB 30.910 30.910 28.965 1.945 RESID 136 (C): H 9.059 9.059 8.306 0.753 RESID 137 (A): N 120.727 120.727 128.412 -7.685 RESID 137 (A): HA 4.046 4.046 4.285 -0.239 RESID 137 (A): C 180.471 180.471 179.069 1.402 RESID 137 (A): CA 55.263 55.263 55.218 0.046 RESID 137 (A): CB 18.824 18.824 18.950 -0.126 RESID 137 (A): H 9.421 9.421 8.720 0.701 RESID 138 (N): N 118.029 118.029 117.204 0.825 RESID 138 (N): HA 4.350 4.350 4.659 -0.309 RESID 138 (N): C 177.697 177.697 176.912 0.785 RESID 138 (N): CA 55.929 55.929 56.527 -0.598 RESID 138 (N): CB 39.005 39.005 38.870 0.135 RESID 138 (N): H 8.402 8.402 9.294 -0.892 RESID 139 (C): N 124.099 124.099 116.176 7.923 RESID 139 (C): HA 3.806 3.806 4.687 -0.881 RESID 139 (C): C 176.922 176.922 176.833 0.089 RESID 139 (C): CA 63.337 63.337 59.792 3.545 RESID 139 (C): CB 29.362 29.362 26.382 2.980 RESID 139 (C): H 8.566 8.566 7.814 0.752 RESID 140 (W): N 121.992 121.992 124.340 -2.348 RESID 140 (W): HA 4.074 4.074 4.495 -0.421 RESID 140 (W): C 177.459 177.459 178.753 -1.294 RESID 140 (W): CA 58.734 58.734 59.144 -0.410 RESID 140 (W): CB 29.268 29.268 29.005 0.263 RESID 140 (W): H 8.089 8.089 7.827 0.262 RESID 141 (Q): N 119.840 119.840 118.433 1.407 RESID 141 (Q): HA 3.806 3.806 3.857 -0.050 RESID 141 (Q): C 176.723 176.723 178.509 -1.786 RESID 141 (Q): CA 57.206 57.206 59.010 -1.804 RESID 141 (Q): CB 28.640 28.640 28.072 0.568 RESID 141 (Q): H 7.890 7.890 8.924 -1.034 RESID 142 (R): N 120.052 120.052 117.473 2.579 RESID 142 (R): HA 3.972 3.972 4.300 -0.328 RESID 142 (R): C 177.244 177.244 177.418 -0.174 RESID 142 (R): CA 57.270 57.270 57.586 -0.316 RESID 142 (R): CB 30.257 30.257 30.058 0.199 RESID 142 (R): H 7.801 7.801 8.034 -0.233 RESID 143 (T): N 113.500 113.500 113.100 0.400 RESID 143 (T): HA 4.037 4.037 4.491 -0.454 RESID 143 (T): C 174.825 174.825 174.904 -0.079 RESID 143 (T): CA 62.851 62.851 62.431 0.420 RESID 143 (T): CB 69.717 69.717 69.320 0.397 RESID 143 (T): H 7.821 7.821 7.776 0.045 RESID 144 (R): N 122.846 122.846 119.736 3.110 RESID 144 (R): HA 4.005 4.005 4.427 -0.422 RESID 144 (R): C 176.534 176.534 175.944 0.590 RESID 144 (R): CA 56.504 56.504 54.850 1.653 RESID 144 (R): CB 30.320 30.320 30.523 -0.203 RESID 144 (R): H 7.931 7.931 7.277 0.654 RESID 145 (Q): N 121.054 121.054 119.921 1.133 RESID 145 (Q): HA 4.010 4.010 4.304 -0.294 RESID 145 (Q): C 176.146 176.146 175.901 0.245 RESID 145 (Q): CA 56.057 56.057 55.146 0.911 RESID 145 (Q): CB 29.170 29.170 28.408 0.762 RESID 145 (Q): H 8.177 8.177 7.781 0.396 RESID 146 (R): N 121.748 121.748 126.254 -4.506 RESID 146 (R): HA 3.976 3.976 4.336 -0.360 RESID 146 (R): C 176.046 176.046 175.322 0.724 RESID 146 (R): CA 56.312 56.312 55.984 0.328 RESID 146 (R): CB 30.511 30.511 30.537 -0.026 RESID 146 (R): H 8.197 8.197 8.591 -0.394 RESID 147 (N): N 119.204 119.204 124.978 -5.774 RESID 147 (N): HA 4.451 4.451 4.842 -0.391 RESID 147 (N): C 175.207 175.207 174.453 0.754 RESID 147 (N): CA 53.247 53.247 52.947 0.300 RESID 147 (N): CB 38.558 38.558 40.700 -2.142 RESID 147 (N): H 8.313 8.313 8.591 -0.278 RESID 148 (E): N 120.919 120.919 126.474 -5.555 RESID 148 (E): HA 4.087 4.087 4.337 -0.250 RESID 148 (E): C 176.534 176.534 175.919 0.615 RESID 148 (E): CA 56.759 56.759 57.032 -0.273 RESID 148 (E): CB 30.128 30.128 29.227 0.901 RESID 148 (E): H 8.252 8.252 8.937 -0.685 RESID 149 (T): N 114.946 114.946 119.937 -4.991 RESID 149 (T): HA 4.052 4.052 4.374 -0.322 RESID 149 (T): C 174.203 174.203 174.875 -0.672 RESID 149 (T): CA 62.066 62.066 63.541 -1.475 RESID 149 (T): CB 69.651 69.651 69.766 -0.116 RESID 149 (T): H 8.033 8.033 8.409 -0.376 RESID 150 (Q): N 123.810 123.810 119.149 4.661 RESID 150 (Q): HA 4.151 4.151 4.596 -0.445 RESID 150 (Q): C 174.893 174.893 174.610 0.283 RESID 150 (Q): CA 55.801 55.801 55.668 0.133 RESID 150 (Q): CB 29.362 29.362 30.195 -0.833 RESID 150 (Q): H 8.231 8.231 8.290 -0.059 N HA C CA CB H RESID 79 (M): 2.402 -0.289 0.645 2.117 -3.199 -0.602 RESID 80 (S): 1.476 -0.397 0.084 -0.409 0.351 0.032 RESID 81 (R): -7.809 -0.172 0.554 1.813 0.129 -0.399 RESID 82 (S): -2.571 -0.258 0.062 0.057 0.653 -0.254 RESID 83 (V): -2.929 -0.014 0.620 -1.368 1.006 0.017 RESID 84 (Y): 1.439 -0.157 0.128 -0.112 -0.483 0.393 RESID 85 (G): 1.112 ----- -1.171 0.313 ----- 1.261 RESID 86 (T): -5.468 -0.222 1.099 -1.671 -0.464 -0.238 RESID 87 (T): 1.209 -0.475 -0.646 -1.224 -0.322 -1.179 RESID 88 (L): 0.324 -0.682 0.485 -1.130 -0.439 -0.232 RESID 89 (E): 1.060 -0.189 0.289 -0.168 0.287 -0.525 RESID 90 (A): 1.140 -0.354 0.557 -0.009 -0.809 -0.256 RESID 91 (I): -2.397 -0.102 0.073 -1.311 0.972 -0.591 RESID 92 (T): -7.122 -0.313 0.849 -2.095 2.009 -0.430 RESID 93 (K): 2.247 -0.541 -0.490 -0.021 -1.683 -0.467 RESID 94 (K): 0.446 -0.331 -0.967 -0.454 -0.209 -0.045 RESID 95 (S): -5.265 -0.838 0.507 -1.433 0.118 -0.496 RESID 96 (L): 1.490 -0.221 0.513 -1.102 0.614 0.504 RESID 97 (Y): -2.365 -0.406 -1.566 -1.223 -1.074 -0.536 RESID 98 (D): -2.048 -0.019 0.201 -0.725 0.179 -0.387 RESID 99 (L): 0.088 -0.320 0.403 -1.093 1.958 -1.115 RESID 100 (S): ----- -0.299 -0.582 -0.685 -0.401 ----- RESID 101 (I): 3.143 0.182 -0.757 -1.526 1.590 0.817 RESID 102 (R): 0.973 -0.186 0.484 -0.587 0.162 -0.496 RESID 103 (C): 0.946 -0.476 1.987 0.180 3.100 -0.422 RESID 104 (H): -0.830 -0.489 -0.954 0.710 -0.438 -0.558 RESID 105 (R): 4.463 -0.229 0.508 -0.516 -1.364 0.472 RESID 106 (C): 2.045 -0.299 1.967 0.937 2.583 0.153 RESID 107 (Q): 0.650 0.011 -0.516 0.922 -0.191 -1.383 RESID 108 (R): 5.217 -0.549 2.700 3.036 -0.865 0.386 RESID 109 (P): ----- -0.595 0.721 0.226 -1.057 ----- RESID 110 (L): 2.254 -0.192 1.683 0.666 0.948 0.241 RESID 111 (G): 0.200 ----- -1.027 -0.317 ----- 0.915 RESID 112 (P): ----- -0.525 0.626 0.762 -0.686 ----- RESID 113 (E): -1.349 -0.204 1.210 -0.083 -0.538 0.011 RESID 114 (E): -0.086 -0.351 0.665 -0.587 2.004 -1.323 RESID 115 (K): -0.114 -0.463 -2.462 1.044 0.396 0.249 RESID 116 (Q): -1.822 -0.559 -1.331 -1.029 -0.294 -0.235 RESID 117 (K): -1.509 -0.361 -1.025 1.222 -0.581 -0.556 RESID 118 (L): -3.307 -0.431 -0.281 0.736 -0.865 -1.280 RESID 119 (V): -1.546 0.220 3.014 -1.361 -0.076 -0.662 RESID 120 (D): 2.665 -0.242 0.509 -0.549 -0.861 0.590 RESID 121 (E): -1.352 -0.320 -0.796 0.251 -0.990 -0.158 RESID 122 (K): 0.092 -0.155 -0.462 -0.236 -1.052 -0.018 RESID 123 (K): -1.920 -0.134 -0.779 -1.246 -0.986 -0.096 RESID 124 (R): -2.634 -0.603 -1.149 0.644 -0.157 -0.224 RESID 125 (F): -1.714 -0.160 0.725 -0.514 0.815 0.058 RESID 126 (H): -2.773 0.240 1.983 0.154 1.268 -0.874 RESID 127 (E): 2.655 -0.689 -0.127 0.935 -1.928 0.031 RESID 128 (I): 8.208 -0.561 0.825 0.883 0.799 -0.047 RESID 129 (A): 4.027 -0.380 -1.277 -0.461 -0.879 0.128 RESID 130 (G): -0.906 ----- -0.659 0.223 ----- -0.031 RESID 131 (R): -0.531 -0.225 -0.683 0.246 1.082 -0.333 RESID 132 (W): -1.843 -0.578 0.245 1.520 -0.982 -0.036 RESID 133 (T): 1.490 -0.104 0.347 -0.042 1.805 -0.322 RESID 134 (G): -1.540 ----- 0.298 -1.117 ----- -1.010 RESID 135 (Q): 1.784 0.659 -0.599 1.382 0.957 -1.672 RESID 136 (C): 5.274 -0.236 -1.724 0.513 1.945 0.753 RESID 137 (A): -7.685 -0.239 1.402 0.046 -0.126 0.701 RESID 138 (N): 0.825 -0.309 0.785 -0.598 0.135 -0.892 RESID 139 (C): 7.923 -0.881 0.089 3.545 2.980 0.752 RESID 140 (W): -2.348 -0.421 -1.294 -0.410 0.263 0.262 RESID 141 (Q): 1.407 -0.050 -1.786 -1.804 0.568 -1.034 RESID 142 (R): 2.579 -0.328 -0.174 -0.316 0.199 -0.233 RESID 143 (T): 0.400 -0.454 -0.079 0.420 0.397 0.045 RESID 144 (R): 3.110 -0.422 0.590 1.653 -0.203 0.654 RESID 145 (Q): 1.133 -0.294 0.245 0.911 0.762 0.396 RESID 146 (R): -4.506 -0.360 0.724 0.328 -0.026 -0.394 RESID 147 (N): -5.774 -0.391 0.754 0.300 -2.142 -0.278 RESID 148 (E): -5.555 -0.250 0.615 -0.273 0.901 -0.685 RESID 149 (T): -4.991 -0.322 -0.672 -1.475 -0.116 -0.376 RESID 150 (Q): 4.661 -0.445 0.283 0.133 -0.833 -0.059 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 69 Average Difference: 0.175 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 77 Average Difference: 0.297 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 73 Average Difference: -0.106 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 73 Average Difference: 0.011 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 69 Average Difference: -0.091 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 69 Average Difference: 0.197 +/- 0.589 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.835 -0.488 RESID 78 (H): C 175.140 175.140 175.401 -0.261 RESID 78 (H): CA 56.358 56.358 55.995 0.363 RESID 78 (H): CB 30.889 30.889 30.068 0.821 RESID 79 (M): N 122.047 122.047 120.611 1.436 RESID 79 (M): HA 4.344 4.344 4.404 -0.060 RESID 79 (M): C 175.632 175.632 175.573 0.059 RESID 79 (M): CA 55.001 55.001 58.452 -3.451 RESID 79 (M): CB 32.569 32.569 33.164 -0.595 RESID 79 (M): H 8.080 8.080 8.239 -0.159 RESID 80 (S): N 118.202 118.202 112.641 5.561 RESID 80 (S): HA 4.176 4.176 4.861 -0.685 RESID 80 (S): C 174.383 174.383 173.641 0.742 RESID 80 (S): CA 58.292 58.292 57.437 0.855 RESID 80 (S): CB 63.528 63.528 63.665 -0.137 RESID 80 (S): H 8.382 8.382 7.749 0.633 RESID 81 (R): N 121.228 121.228 126.250 -5.022 RESID 81 (R): HA 4.327 4.327 4.623 -0.296 RESID 81 (R): C 175.037 175.037 174.745 0.292 RESID 81 (R): CA 56.631 56.631 54.826 1.805 RESID 81 (R): CB 33.641 33.641 32.022 1.619 RESID 81 (R): H 7.978 7.978 8.786 -0.808 RESID 82 (S): N 118.087 118.087 122.965 -4.878 RESID 82 (S): HA 5.417 5.417 5.538 -0.121 RESID 82 (S): C 174.388 174.388 173.800 0.588 RESID 82 (S): CA 57.461 57.461 56.839 0.622 RESID 82 (S): CB 64.295 64.295 63.303 0.992 RESID 82 (S): H 8.272 8.272 8.633 -0.361 RESID 83 (V): N 115.639 115.639 117.581 -1.942 RESID 83 (V): HA 4.662 4.662 4.668 -0.006 RESID 83 (V): C 174.683 174.683 174.035 0.648 RESID 83 (V): CA 58.077 58.077 59.329 -1.252 RESID 83 (V): CB 36.499 36.499 35.539 0.960 RESID 83 (V): H 8.765 8.765 8.418 0.347 RESID 84 (Y): N 119.744 119.744 118.731 1.013 RESID 84 (Y): HA 4.752 4.752 5.168 -0.416 RESID 84 (Y): C 178.164 178.164 178.035 0.129 RESID 84 (Y): CA 58.228 58.228 58.303 -0.075 RESID 84 (Y): CB 38.941 38.941 39.434 -0.493 RESID 84 (Y): H 8.382 8.382 7.883 0.499 RESID 85 (G): N 110.032 110.032 109.054 0.978 RESID 85 (G): C 174.644 174.644 175.832 -1.188 RESID 85 (G): CA 48.393 48.393 48.169 0.224 RESID 85 (G): H 10.672 10.672 9.325 1.347 RESID 86 (T): N 111.381 111.381 117.637 -6.256 RESID 86 (T): HA 3.910 3.910 4.357 -0.447 RESID 86 (T): C 177.451 177.451 176.407 1.044 RESID 86 (T): CA 64.747 64.747 65.740 -0.993 RESID 86 (T): CB 68.016 68.016 68.427 -0.411 RESID 86 (T): H 8.074 8.074 8.249 -0.175 RESID 87 (T): N 120.650 120.650 119.622 1.028 RESID 87 (T): HA 3.831 3.831 4.212 -0.381 RESID 87 (T): C 175.137 175.137 175.843 -0.706 RESID 87 (T): CA 65.061 65.061 66.629 -1.568 RESID 87 (T): CB 68.510 68.510 68.645 -0.135 RESID 87 (T): H 6.919 6.919 8.098 -1.179 RESID 88 (L): N 123.348 123.348 122.528 0.820 RESID 88 (L): HA 3.223 3.223 3.862 -0.639 RESID 88 (L): C 179.473 179.473 178.918 0.555 RESID 88 (L): CA 57.525 57.525 58.585 -1.060 RESID 88 (L): CB 40.410 40.410 40.917 -0.507 RESID 88 (L): H 7.780 7.780 7.949 -0.169 RESID 89 (E): N 119.359 119.359 118.401 0.958 RESID 89 (E): HA 3.908 3.908 4.174 -0.266 RESID 89 (E): C 178.952 178.952 178.706 0.246 RESID 89 (E): CA 59.122 59.122 59.008 0.114 RESID 89 (E): CB 29.170 29.170 29.347 -0.177 RESID 89 (E): H 7.736 7.736 8.106 -0.370 RESID 90 (A): N 122.172 122.172 121.813 0.359 RESID 90 (A): HA 3.882 3.882 4.242 -0.360 RESID 90 (A): C 180.416 180.416 179.006 1.410 RESID 90 (A): CA 54.652 54.652 54.451 0.201 RESID 90 (A): CB 17.930 17.930 18.738 -0.808 RESID 90 (A): H 7.069 7.069 7.367 -0.298 RESID 91 (I): N 116.892 116.892 117.932 -1.040 RESID 91 (I): HA 3.537 3.537 3.785 -0.248 RESID 91 (I): C 178.374 178.374 178.340 0.034 RESID 91 (I): CA 64.806 64.806 64.811 -0.005 RESID 91 (I): CB 39.261 39.261 38.291 0.970 RESID 91 (I): H 8.190 8.190 8.417 -0.227 RESID 92 (T): N 107.469 107.469 113.809 -6.340 RESID 92 (T): HA 3.857 3.857 4.176 -0.319 RESID 92 (T): C 175.415 175.415 174.876 0.539 RESID 92 (T): CA 62.826 62.826 64.911 -2.085 RESID 92 (T): CB 71.064 71.064 69.059 2.005 RESID 92 (T): H 7.500 7.500 7.918 -0.418 RESID 93 (K): N 116.931 116.931 114.287 2.644 RESID 93 (K): HA 3.588 3.588 4.092 -0.504 RESID 93 (K): C 174.891 174.891 174.858 0.033 RESID 93 (K): CA 57.293 57.293 57.495 -0.202 RESID 93 (K): CB 28.848 28.848 30.986 -2.138 RESID 93 (K): H 7.602 7.602 7.709 -0.107 RESID 94 (K): N 118.742 118.742 118.973 -0.231 RESID 94 (K): HA 4.266 4.266 4.567 -0.301 RESID 94 (K): C 174.268 174.268 176.062 -1.794 RESID 94 (K): CA 54.077 54.077 54.054 0.022 RESID 94 (K): CB 36.578 36.578 34.783 1.795 RESID 94 (K): H 7.541 7.541 7.458 0.083 RESID 95 (S): N 112.229 112.229 120.232 -8.003 RESID 95 (S): HA 4.049 4.049 4.424 -0.375 RESID 95 (S): C 176.801 176.801 176.053 0.748 RESID 95 (S): CA 56.769 56.769 59.022 -2.253 RESID 95 (S): CB 63.965 63.965 63.547 0.418 RESID 95 (S): H 8.095 8.095 9.023 -0.928 RESID 96 (L): N 125.872 125.872 123.606 2.266 RESID 96 (L): HA 3.423 3.423 3.796 -0.373 RESID 96 (L): C 178.974 178.974 178.527 0.447 RESID 96 (L): CA 57.461 57.461 57.881 -0.420 RESID 96 (L): CB 41.943 41.943 41.457 0.486 RESID 96 (L): H 9.681 9.681 9.204 0.477 RESID 97 (Y): N 115.081 115.081 118.428 -3.347 RESID 97 (Y): HA 3.614 3.614 4.034 -0.420 RESID 97 (Y): C 175.808 175.808 177.261 -1.453 RESID 97 (Y): CA 60.300 60.300 61.426 -1.126 RESID 97 (Y): CB 37.153 37.153 38.256 -1.103 RESID 97 (Y): H 7.650 7.650 8.382 -0.732 RESID 98 (D): N 117.258 117.258 119.120 -1.862 RESID 98 (D): HA 4.368 4.368 4.381 -0.013 RESID 98 (D): C 176.124 176.124 176.508 -0.384 RESID 98 (D): CA 54.873 54.873 55.725 -0.852 RESID 98 (D): CB 41.861 41.861 41.841 0.020 RESID 98 (D): H 7.391 7.391 7.745 -0.354 RESID 99 (L): N 122.018 122.018 122.599 -0.581 RESID 99 (L): HA 3.945 3.945 4.240 -0.295 RESID 99 (L): C 175.802 175.802 175.602 0.200 RESID 99 (L): CA 54.285 54.285 55.006 -0.721 RESID 99 (L): CB 43.953 43.953 41.923 2.030 RESID 99 (L): H 6.973 6.973 7.537 -0.564 RESID 100 (S): HA 4.221 4.221 4.526 -0.305 RESID 100 (S): C 173.633 173.633 174.032 -0.399 RESID 100 (S): CA 57.334 57.334 57.987 -0.653 RESID 100 (S): CB 61.954 61.954 63.223 -1.269 RESID 101 (I): N 128.955 128.955 125.427 3.528 RESID 101 (I): HA 4.304 4.304 4.446 -0.142 RESID 101 (I): C 174.538 174.538 173.892 0.646 RESID 101 (I): CA 59.633 59.633 59.969 -0.336 RESID 101 (I): CB 40.729 40.729 41.216 -0.487 RESID 101 (I): H 8.450 8.450 8.002 0.448 RESID 102 (R): N 124.504 124.504 126.250 -1.746 RESID 102 (R): HA 4.765 4.765 5.292 -0.527 RESID 102 (R): C 175.580 175.580 175.300 0.280 RESID 102 (R): CA 54.013 54.013 54.501 -0.488 RESID 102 (R): CB 32.938 32.938 32.909 0.029 RESID 102 (R): H 7.650 7.650 8.773 -1.123 RESID 103 (C): N 123.039 123.039 126.765 -3.726 RESID 103 (C): HA 4.330 4.330 5.248 -0.918 RESID 103 (C): C 178.309 178.309 176.012 2.297 RESID 103 (C): CA 58.611 58.611 57.901 0.710 RESID 103 (C): CB 30.803 30.803 27.664 3.139 RESID 103 (C): H 8.505 8.505 8.701 -0.196 RESID 104 (H): N 128.205 128.205 127.380 0.825 RESID 104 (H): HA 3.988 3.988 4.437 -0.449 RESID 104 (H): C 174.578 174.578 176.092 -1.514 RESID 104 (H): CA 58.611 58.611 57.646 0.965 RESID 104 (H): CB 29.409 29.409 29.852 -0.443 RESID 104 (H): H 8.687 8.687 9.027 -0.340 RESID 105 (R): N 122.904 122.904 118.853 4.051 RESID 105 (R): HA 4.074 4.074 4.427 -0.353 RESID 105 (R): C 177.144 177.144 176.351 0.793 RESID 105 (R): CA 57.927 57.927 56.536 1.391 RESID 105 (R): CB 30.044 30.044 31.210 -1.166 RESID 105 (R): H 8.313 8.313 8.017 0.296 RESID 106 (C): N 117.302 117.302 117.071 0.231 RESID 106 (C): HA 4.611 4.611 4.743 -0.132 RESID 106 (C): C 176.169 176.169 174.990 1.179 RESID 106 (C): CA 59.123 59.123 58.910 0.213 RESID 106 (C): CB 31.987 31.987 28.996 2.991 RESID 106 (C): H 7.774 7.774 7.796 -0.022 RESID 107 (Q): N 114.676 114.676 117.743 -3.067 RESID 107 (Q): HA 3.972 3.972 3.950 0.022 RESID 107 (Q): C 174.214 174.214 174.424 -0.210 RESID 107 (Q): CA 58.012 58.012 57.094 0.918 RESID 107 (Q): CB 25.775 25.775 26.914 -1.139 RESID 107 (Q): H 7.445 7.445 8.602 -1.157 RESID 108 (R): N 123.216 123.216 119.352 3.864 RESID 108 (R): HA 4.418 4.418 4.814 -0.396 RESID 108 (R): C 176.328 176.328 173.899 2.429 RESID 108 (R): CA 55.812 55.812 53.139 2.673 RESID 108 (R): CB 29.930 29.930 31.961 -2.031 RESID 108 (R): H 8.198 8.198 7.692 0.506 RESID 109 (P): HA 4.328 4.328 4.621 -0.293 RESID 109 (P): C 177.207 177.207 176.586 0.621 RESID 109 (P): CA 62.890 62.890 62.650 0.240 RESID 109 (P): CB 31.342 31.342 32.176 -0.834 RESID 110 (L): N 125.120 125.120 125.916 -0.796 RESID 110 (L): HA 4.202 4.202 4.258 -0.056 RESID 110 (L): C 178.519 178.519 177.618 0.901 RESID 110 (L): CA 55.226 55.226 55.883 -0.657 RESID 110 (L): CB 42.773 42.773 41.341 1.432 RESID 110 (L): H 8.970 8.970 8.790 0.180 RESID 111 (G): N 110.726 110.726 111.898 -1.172 RESID 111 (G): C 172.771 172.771 173.276 -0.505 RESID 111 (G): CA 44.093 44.093 43.536 0.557 RESID 111 (G): H 9.243 9.243 8.043 1.200 RESID 112 (P): HA 3.910 3.910 4.242 -0.332 RESID 112 (P): C 179.071 179.071 178.311 0.760 RESID 112 (P): CA 65.955 65.955 65.636 0.319 RESID 112 (P): CB 31.405 31.405 31.657 -0.252 RESID 113 (E): N 117.470 117.470 119.080 -1.610 RESID 113 (E): HA 3.933 3.933 4.136 -0.203 RESID 113 (E): C 179.695 179.695 178.657 1.038 RESID 113 (E): CA 59.633 59.633 59.778 -0.145 RESID 113 (E): CB 27.957 27.957 28.018 -0.061 RESID 113 (E): H 8.895 8.895 8.956 -0.061 RESID 114 (E): N 120.592 120.592 119.701 0.891 RESID 114 (E): HA 3.831 3.831 4.184 -0.353 RESID 114 (E): C 179.784 179.784 179.309 0.475 RESID 114 (E): CA 59.058 59.058 59.157 -0.099 RESID 114 (E): CB 31.022 31.022 28.964 2.058 RESID 114 (E): H 7.404 7.404 8.668 -1.264 RESID 115 (K): N 119.050 119.050 119.715 -0.665 RESID 115 (K): HA 3.754 3.754 4.099 -0.345 RESID 115 (K): C 177.260 177.260 179.167 -1.907 RESID 115 (K): CA 60.591 60.591 59.936 0.655 RESID 115 (K): CB 32.747 32.747 32.455 0.292 RESID 115 (K): H 7.787 7.787 8.279 -0.492 RESID 116 (Q): N 116.815 116.815 118.309 -1.494 RESID 116 (Q): HA 3.652 3.652 4.167 -0.515 RESID 116 (Q): C 177.326 177.326 178.777 -1.451 RESID 116 (Q): CA 57.750 57.750 58.374 -0.624 RESID 116 (Q): CB 28.325 28.325 28.189 0.136 RESID 116 (Q): H 7.999 7.999 8.478 -0.479 RESID 117 (K): N 119.290 119.290 120.316 -1.026 RESID 117 (K): HA 3.966 3.966 4.318 -0.352 RESID 117 (K): C 178.407 178.407 179.046 -0.639 RESID 117 (K): CA 59.059 59.059 57.822 1.237 RESID 117 (K): CB 32.020 32.020 32.363 -0.343 RESID 117 (K): H 7.745 7.745 7.994 -0.249 RESID 118 (L): N 117.143 117.143 119.850 -2.707 RESID 118 (L): HA 3.639 3.639 4.031 -0.392 RESID 118 (L): C 178.387 178.387 178.597 -0.210 RESID 118 (L): CA 58.993 58.993 57.561 1.432 RESID 118 (L): CB 40.814 40.814 41.689 -0.875 RESID 118 (L): H 6.946 6.946 7.627 -0.681 RESID 119 (V): N 117.817 117.817 120.072 -2.255 RESID 119 (V): HA 3.933 3.933 3.669 0.264 RESID 119 (V): C 181.923 181.923 178.689 3.234 RESID 119 (V): CA 65.189 65.189 66.724 -1.535 RESID 119 (V): CB 31.533 31.533 31.577 -0.044 RESID 119 (V): H 7.226 7.226 8.464 -1.238 RESID 120 (D): N 124.253 124.253 121.169 3.084 RESID 120 (D): HA 4.138 4.138 4.416 -0.278 RESID 120 (D): C 178.176 178.176 177.640 0.536 RESID 120 (D): CA 57.525 57.525 57.655 -0.130 RESID 120 (D): CB 40.155 40.155 41.199 -1.044 RESID 120 (D): H 9.072 9.072 8.464 0.608 RESID 121 (E): N 116.083 116.083 116.968 -0.885 RESID 121 (E): HA 4.138 4.138 4.510 -0.372 RESID 121 (E): C 174.770 174.770 175.716 -0.946 RESID 121 (E): CA 55.919 55.919 55.748 0.171 RESID 121 (E): CB 29.110 29.110 30.110 -1.000 RESID 121 (E): H 7.890 7.890 8.080 -0.190 RESID 122 (K): N 116.507 116.507 116.031 0.476 RESID 122 (K): HA 3.857 3.857 4.001 -0.144 RESID 122 (K): C 175.338 175.338 175.724 -0.386 RESID 122 (K): CA 56.862 56.862 56.988 -0.126 RESID 122 (K): CB 28.704 28.704 29.748 -1.044 RESID 122 (K): H 7.773 7.773 7.570 0.203 RESID 123 (K): N 117.470 117.470 119.341 -1.871 RESID 123 (K): HA 4.343 4.343 4.436 -0.093 RESID 123 (K): C 175.043 175.043 176.127 -1.084 RESID 123 (K): CA 53.438 53.438 55.068 -1.630 RESID 123 (K): CB 33.321 33.321 33.759 -0.438 RESID 123 (K): H 8.313 8.313 8.344 -0.031 RESID 124 (R): N 117.335 117.335 118.763 -1.428 RESID 124 (R): HA 3.910 3.910 4.763 -0.853 RESID 124 (R): C 174.585 174.585 175.756 -1.171 RESID 124 (R): CA 55.658 55.658 54.973 0.685 RESID 124 (R): CB 31.791 31.791 31.758 0.033 RESID 124 (R): H 7.808 7.808 7.969 -0.161 RESID 125 (F): N 118.241 118.241 120.324 -2.083 RESID 125 (F): HA 4.522 4.522 4.702 -0.180 RESID 125 (F): C 175.775 175.775 175.223 0.552 RESID 125 (F): CA 57.206 57.206 57.296 -0.090 RESID 125 (F): CB 41.560 41.560 41.403 0.157 RESID 125 (F): H 8.751 8.751 8.867 -0.116 RESID 126 (H): N 118.530 118.530 120.405 -1.875 RESID 126 (H): HA 5.353 5.353 5.253 0.100 RESID 126 (H): C 175.729 175.729 174.072 1.657 RESID 126 (H): CA 54.907 54.907 54.522 0.385 RESID 126 (H): CB 33.130 33.130 32.818 0.312 RESID 126 (H): H 8.361 8.361 9.490 -1.129 RESID 127 (E): N 131.788 131.788 128.809 2.979 RESID 127 (E): HA 3.882 3.882 4.411 -0.529 RESID 127 (E): C 174.793 174.793 175.288 -0.495 RESID 127 (E): CA 55.035 55.035 54.999 0.036 RESID 127 (E): CB 29.170 29.170 30.390 -1.220 RESID 127 (E): H 8.758 8.758 8.969 -0.211 RESID 128 (I): N 128.184 128.184 121.021 7.163 RESID 128 (I): HA 3.985 3.985 5.066 -1.081 RESID 128 (I): C 175.891 175.891 175.492 0.399 RESID 128 (I): CA 60.463 60.463 59.243 1.220 RESID 128 (I): CB 40.488 40.488 39.258 1.230 RESID 128 (I): H 8.703 8.703 8.855 -0.152 RESID 129 (A): N 132.539 132.539 130.681 1.858 RESID 129 (A): HA 3.678 3.678 3.951 -0.273 RESID 129 (A): C 177.344 177.344 177.449 -0.105 RESID 129 (A): CA 52.736 52.736 53.160 -0.424 RESID 129 (A): CB 16.845 16.845 17.447 -0.602 RESID 129 (A): H 9.154 9.154 9.320 -0.166 RESID 130 (G): N 102.343 102.343 103.641 -1.298 RESID 130 (G): C 173.476 173.476 173.913 -0.437 RESID 130 (G): CA 45.326 45.326 44.891 0.435 RESID 130 (G): H 8.300 8.300 8.335 -0.035 RESID 131 (R): N 119.821 119.821 120.530 -0.709 RESID 131 (R): HA 4.407 4.407 4.601 -0.194 RESID 131 (R): C 174.194 174.194 174.862 -0.668 RESID 131 (R): CA 53.757 53.757 54.002 -0.245 RESID 131 (R): CB 32.641 32.641 31.854 0.787 RESID 131 (R): H 7.432 7.432 7.658 -0.226 RESID 132 (W): N 121.613 121.613 122.449 -0.836 RESID 132 (W): HA 4.660 4.660 5.273 -0.613 RESID 132 (W): C 177.066 177.066 176.680 0.386 RESID 132 (W): CA 58.036 58.036 56.636 1.401 RESID 132 (W): CB 30.384 30.384 31.131 -0.747 RESID 132 (W): H 8.792 8.792 8.719 0.073 RESID 133 (T): N 113.385 113.385 110.334 3.051 RESID 133 (T): HA 5.672 5.672 4.896 0.776 RESID 133 (T): C 174.072 174.072 173.196 0.876 RESID 133 (T): CA 60.366 60.366 60.626 -0.259 RESID 133 (T): CB 74.228 74.228 72.004 2.224 RESID 133 (T): H 8.717 8.717 8.805 -0.088 RESID 134 (G): N 106.120 106.120 108.407 -2.287 RESID 134 (G): C 171.492 171.492 171.299 0.193 RESID 134 (G): CA 44.672 44.672 45.241 -0.569 RESID 134 (G): H 7.801 7.801 7.923 -0.122 RESID 135 (Q): N 121.960 121.960 119.840 2.120 RESID 135 (Q): HA 5.323 5.323 4.632 0.691 RESID 135 (Q): C 174.127 174.127 175.276 -1.149 RESID 135 (Q): CA 55.226 55.226 54.301 0.925 RESID 135 (Q): CB 31.852 31.852 30.175 1.677 RESID 135 (Q): H 6.666 6.666 8.384 -1.718 RESID 136 (C): N 127.144 127.144 120.695 6.449 RESID 136 (C): HA 4.392 4.392 4.657 -0.265 RESID 136 (C): C 174.515 174.515 176.192 -1.677 RESID 136 (C): CA 58.044 58.044 56.754 1.290 RESID 136 (C): CB 30.910 30.910 29.695 1.214 RESID 136 (C): H 9.059 9.059 8.729 0.330 RESID 137 (A): N 120.727 120.727 127.026 -6.299 RESID 137 (A): HA 4.046 4.046 4.398 -0.352 RESID 137 (A): C 180.471 180.471 179.498 0.973 RESID 137 (A): CA 55.263 55.263 54.960 0.303 RESID 137 (A): CB 18.824 18.824 18.538 0.285 RESID 137 (A): H 9.421 9.421 8.897 0.524 RESID 138 (N): N 118.029 118.029 117.857 0.172 RESID 138 (N): HA 4.350 4.350 4.406 -0.056 RESID 138 (N): C 177.697 177.697 176.539 1.158 RESID 138 (N): CA 55.929 55.929 56.844 -0.915 RESID 138 (N): CB 39.005 39.005 38.728 0.277 RESID 138 (N): H 8.402 8.402 9.153 -0.751 RESID 139 (C): N 124.099 124.099 116.382 7.717 RESID 139 (C): HA 3.806 3.806 4.681 -0.875 RESID 139 (C): C 176.922 176.922 177.454 -0.532 RESID 139 (C): CA 63.337 63.337 59.986 3.351 RESID 139 (C): CB 29.362 29.362 26.344 3.018 RESID 139 (C): H 8.566 8.566 7.733 0.833 RESID 140 (W): N 121.992 121.992 124.216 -2.224 RESID 140 (W): HA 4.074 4.074 4.289 -0.215 RESID 140 (W): C 177.459 177.459 178.363 -0.904 RESID 140 (W): CA 58.734 58.734 60.842 -2.107 RESID 140 (W): CB 29.268 29.268 29.015 0.253 RESID 140 (W): H 8.089 8.089 8.474 -0.385 RESID 141 (Q): N 119.840 119.840 117.687 2.153 RESID 141 (Q): HA 3.806 3.806 3.586 0.220 RESID 141 (Q): C 176.723 176.723 178.467 -1.744 RESID 141 (Q): CA 57.206 57.206 57.193 0.013 RESID 141 (Q): CB 28.640 28.640 28.067 0.574 RESID 141 (Q): H 7.890 7.890 8.157 -0.267 RESID 142 (R): N 120.052 120.052 119.154 0.898 RESID 142 (R): HA 3.972 3.972 4.261 -0.289 RESID 142 (R): C 177.244 177.244 177.270 -0.026 RESID 142 (R): CA 57.270 57.270 57.147 0.123 RESID 142 (R): CB 30.257 30.257 29.842 0.415 RESID 142 (R): H 7.801 7.801 7.792 0.009 RESID 143 (T): N 113.500 113.500 114.045 -0.545 RESID 143 (T): HA 4.037 4.037 4.376 -0.339 RESID 143 (T): C 174.825 174.825 173.918 0.907 RESID 143 (T): CA 62.851 62.851 62.353 0.498 RESID 143 (T): CB 69.717 69.717 69.230 0.487 RESID 143 (T): H 7.821 7.821 7.588 0.233 RESID 144 (R): N 122.846 122.846 122.927 -0.081 RESID 144 (R): HA 4.005 4.005 4.324 -0.319 RESID 144 (R): C 176.534 176.534 175.169 1.365 RESID 144 (R): CA 56.504 56.504 54.224 2.280 RESID 144 (R): CB 30.320 30.320 28.508 1.812 RESID 144 (R): H 7.931 7.931 7.214 0.717 RESID 145 (Q): N 121.054 121.054 123.575 -2.521 RESID 145 (Q): HA 4.010 4.010 4.247 -0.237 RESID 145 (Q): C 176.146 176.146 175.713 0.433 RESID 145 (Q): CA 56.057 56.057 55.403 0.654 RESID 145 (Q): CB 29.170 29.170 27.919 1.250 RESID 145 (Q): H 8.177 8.177 8.164 0.013 RESID 146 (R): N 121.748 121.748 126.356 -4.608 RESID 146 (R): HA 3.976 3.976 4.479 -0.503 RESID 146 (R): C 176.046 176.046 175.370 0.676 RESID 146 (R): CA 56.312 56.312 55.526 0.786 RESID 146 (R): CB 30.511 30.511 30.203 0.308 RESID 146 (R): H 8.197 8.197 8.072 0.125 RESID 147 (N): N 119.204 119.204 123.791 -4.587 RESID 147 (N): HA 4.451 4.451 4.818 -0.367 RESID 147 (N): C 175.207 175.207 173.957 1.250 RESID 147 (N): CA 53.247 53.247 53.035 0.212 RESID 147 (N): CB 38.558 38.558 40.036 -1.478 RESID 147 (N): H 8.313 8.313 8.666 -0.353 RESID 148 (E): N 120.919 120.919 123.248 -2.329 RESID 148 (E): HA 4.087 4.087 4.401 -0.314 RESID 148 (E): C 176.534 176.534 175.923 0.611 RESID 148 (E): CA 56.759 56.759 56.466 0.293 RESID 148 (E): CB 30.128 30.128 29.359 0.769 RESID 148 (E): H 8.252 8.252 8.449 -0.197 RESID 149 (T): N 114.946 114.946 120.548 -5.602 RESID 149 (T): HA 4.052 4.052 4.507 -0.455 RESID 149 (T): C 174.203 174.203 174.067 0.136 RESID 149 (T): CA 62.066 62.066 61.597 0.469 RESID 149 (T): CB 69.651 69.651 70.538 -0.887 RESID 149 (T): H 8.033 8.033 8.286 -0.253 RESID 150 (Q): N 123.810 123.810 123.484 0.326 RESID 150 (Q): HA 4.151 4.151 4.848 -0.697 RESID 150 (Q): C 174.893 174.893 176.147 -1.254 RESID 150 (Q): CA 55.801 55.801 55.300 0.501 RESID 150 (Q): CB 29.362 29.362 30.501 -1.139 RESID 150 (Q): H 8.231 8.231 8.817 -0.586 N HA C CA CB H RESID 79 (M): 1.436 -0.060 0.059 -3.451 -0.595 -0.159 RESID 80 (S): 5.561 -0.685 0.742 0.855 -0.137 0.633 RESID 81 (R): -5.022 -0.296 0.292 1.805 1.619 -0.808 RESID 82 (S): -4.878 -0.121 0.588 0.622 0.992 -0.361 RESID 83 (V): -1.942 -0.006 0.648 -1.252 0.960 0.347 RESID 84 (Y): 1.013 -0.416 0.129 -0.075 -0.493 0.499 RESID 85 (G): 0.978 ----- -1.188 0.224 ----- 1.347 RESID 86 (T): -6.256 -0.447 1.044 -0.993 -0.411 -0.175 RESID 87 (T): 1.028 -0.381 -0.706 -1.568 -0.135 -1.179 RESID 88 (L): 0.820 -0.639 0.555 -1.060 -0.507 -0.169 RESID 89 (E): 0.958 -0.266 0.246 0.114 -0.177 -0.370 RESID 90 (A): 0.359 -0.360 1.410 0.201 -0.808 -0.298 RESID 91 (I): -1.040 -0.248 0.034 -0.005 0.970 -0.227 RESID 92 (T): -6.340 -0.319 0.539 -2.085 2.005 -0.418 RESID 93 (K): 2.644 -0.504 0.033 -0.202 -2.138 -0.107 RESID 94 (K): -0.231 -0.301 -1.794 0.022 1.795 0.083 RESID 95 (S): -8.003 -0.375 0.748 -2.253 0.418 -0.928 RESID 96 (L): 2.266 -0.373 0.447 -0.420 0.486 0.477 RESID 97 (Y): -3.347 -0.420 -1.453 -1.126 -1.103 -0.732 RESID 98 (D): -1.862 -0.013 -0.384 -0.852 0.020 -0.354 RESID 99 (L): -0.581 -0.295 0.200 -0.721 2.030 -0.564 RESID 100 (S): ----- -0.305 -0.399 -0.653 -1.269 ----- RESID 101 (I): 3.528 -0.142 0.646 -0.336 -0.487 0.448 RESID 102 (R): -1.746 -0.527 0.280 -0.488 0.029 -1.123 RESID 103 (C): -3.726 -0.918 2.297 0.710 3.139 -0.196 RESID 104 (H): 0.825 -0.449 -1.514 0.965 -0.443 -0.340 RESID 105 (R): 4.051 -0.353 0.793 1.391 -1.166 0.296 RESID 106 (C): 0.231 -0.132 1.179 0.213 2.991 -0.022 RESID 107 (Q): -3.067 0.022 -0.210 0.918 -1.139 -1.157 RESID 108 (R): 3.864 -0.396 2.429 2.673 -2.031 0.506 RESID 109 (P): ----- -0.293 0.621 0.240 -0.834 ----- RESID 110 (L): -0.796 -0.056 0.901 -0.657 1.432 0.180 RESID 111 (G): -1.172 ----- -0.505 0.557 ----- 1.200 RESID 112 (P): ----- -0.332 0.760 0.319 -0.252 ----- RESID 113 (E): -1.610 -0.203 1.038 -0.145 -0.061 -0.061 RESID 114 (E): 0.891 -0.353 0.475 -0.099 2.058 -1.264 RESID 115 (K): -0.665 -0.345 -1.907 0.655 0.292 -0.492 RESID 116 (Q): -1.494 -0.515 -1.451 -0.624 0.136 -0.479 RESID 117 (K): -1.026 -0.352 -0.639 1.237 -0.343 -0.249 RESID 118 (L): -2.707 -0.392 -0.210 1.432 -0.875 -0.681 RESID 119 (V): -2.255 0.264 3.234 -1.535 -0.044 -1.238 RESID 120 (D): 3.084 -0.278 0.536 -0.130 -1.044 0.608 RESID 121 (E): -0.885 -0.372 -0.946 0.171 -1.000 -0.190 RESID 122 (K): 0.476 -0.144 -0.386 -0.126 -1.044 0.203 RESID 123 (K): -1.871 -0.093 -1.084 -1.630 -0.438 -0.031 RESID 124 (R): -1.428 -0.853 -1.171 0.685 0.033 -0.161 RESID 125 (F): -2.083 -0.180 0.552 -0.090 0.157 -0.116 RESID 126 (H): -1.875 0.100 1.657 0.385 0.312 -1.129 RESID 127 (E): 2.979 -0.529 -0.495 0.036 -1.220 -0.211 RESID 128 (I): 7.163 -1.081 0.399 1.220 1.230 -0.152 RESID 129 (A): 1.858 -0.273 -0.105 -0.424 -0.602 -0.166 RESID 130 (G): -1.298 ----- -0.437 0.435 ----- -0.035 RESID 131 (R): -0.709 -0.194 -0.668 -0.245 0.787 -0.226 RESID 132 (W): -0.836 -0.613 0.386 1.401 -0.747 0.073 RESID 133 (T): 3.051 0.776 0.876 -0.259 2.224 -0.088 RESID 134 (G): -2.287 ----- 0.193 -0.569 ----- -0.122 RESID 135 (Q): 2.120 0.691 -1.149 0.925 1.677 -1.718 RESID 136 (C): 6.449 -0.265 -1.677 1.290 1.214 0.330 RESID 137 (A): -6.299 -0.352 0.973 0.303 0.285 0.524 RESID 138 (N): 0.172 -0.056 1.158 -0.915 0.277 -0.751 RESID 139 (C): 7.717 -0.875 -0.532 3.351 3.018 0.833 RESID 140 (W): -2.224 -0.215 -0.904 -2.107 0.253 -0.385 RESID 141 (Q): 2.153 0.220 -1.744 0.013 0.574 -0.267 RESID 142 (R): 0.898 -0.289 -0.026 0.123 0.415 0.009 RESID 143 (T): -0.545 -0.339 0.907 0.498 0.487 0.233 RESID 144 (R): -0.081 -0.319 1.365 2.280 1.812 0.717 RESID 145 (Q): -2.521 -0.237 0.433 0.654 1.250 0.013 RESID 146 (R): -4.608 -0.503 0.676 0.786 0.308 0.125 RESID 147 (N): -4.587 -0.367 1.250 0.212 -1.478 -0.353 RESID 148 (E): -2.329 -0.314 0.611 0.293 0.769 -0.197 RESID 149 (T): -5.602 -0.455 0.136 0.469 -0.887 -0.253 RESID 150 (Q): 0.326 -0.697 -1.254 0.501 -1.139 -0.586 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 69 Average Difference: 0.477 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 77 Average Difference: 0.289 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 73 Average Difference: -0.127 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 73 Average Difference: -0.061 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 69 Average Difference: -0.206 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 69 Average Difference: 0.168 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.942 -0.595 RESID 78 (H): C 175.140 175.140 175.854 -0.714 RESID 78 (H): CA 56.358 56.358 55.758 0.600 RESID 78 (H): CB 30.889 30.889 30.907 -0.018 RESID 79 (M): N 122.047 122.047 120.404 1.643 RESID 79 (M): HA 4.344 4.344 4.486 -0.142 RESID 79 (M): C 175.632 175.632 175.535 0.097 RESID 79 (M): CA 55.001 55.001 58.217 -3.216 RESID 79 (M): CB 32.569 32.569 33.323 -0.754 RESID 79 (M): H 8.080 8.080 8.326 -0.246 RESID 80 (S): N 118.202 118.202 112.737 5.465 RESID 80 (S): HA 4.176 4.176 4.981 -0.805 RESID 80 (S): C 174.383 174.383 173.154 1.229 RESID 80 (S): CA 58.292 58.292 56.828 1.464 RESID 80 (S): CB 63.528 63.528 64.139 -0.611 RESID 80 (S): H 8.382 8.382 7.642 0.740 RESID 81 (R): N 121.228 121.228 125.720 -4.492 RESID 81 (R): HA 4.327 4.327 4.468 -0.141 RESID 81 (R): C 175.037 175.037 174.221 0.816 RESID 81 (R): CA 56.631 56.631 55.093 1.538 RESID 81 (R): CB 33.641 33.641 32.835 0.806 RESID 81 (R): H 7.978 7.978 8.304 -0.326 RESID 82 (S): N 118.087 118.087 123.065 -4.978 RESID 82 (S): HA 5.417 5.417 5.915 -0.498 RESID 82 (S): C 174.388 174.388 173.756 0.632 RESID 82 (S): CA 57.461 57.461 56.627 0.834 RESID 82 (S): CB 64.295 64.295 64.046 0.249 RESID 82 (S): H 8.272 8.272 8.733 -0.461 RESID 83 (V): N 115.639 115.639 118.443 -2.804 RESID 83 (V): HA 4.662 4.662 4.747 -0.085 RESID 83 (V): C 174.683 174.683 174.092 0.591 RESID 83 (V): CA 58.077 58.077 59.541 -1.464 RESID 83 (V): CB 36.499 36.499 35.314 1.185 RESID 83 (V): H 8.765 8.765 8.408 0.357 RESID 84 (Y): N 119.744 119.744 118.237 1.507 RESID 84 (Y): HA 4.752 4.752 5.094 -0.342 RESID 84 (Y): C 178.164 178.164 178.430 -0.266 RESID 84 (Y): CA 58.228 58.228 58.091 0.137 RESID 84 (Y): CB 38.941 38.941 39.161 -0.220 RESID 84 (Y): H 8.382 8.382 7.777 0.605 RESID 85 (G): N 110.032 110.032 109.603 0.429 RESID 85 (G): C 174.644 174.644 175.344 -0.700 RESID 85 (G): CA 48.393 48.393 47.487 0.906 RESID 85 (G): H 10.672 10.672 9.420 1.252 RESID 86 (T): N 111.381 111.381 115.877 -4.496 RESID 86 (T): HA 3.910 3.910 4.014 -0.104 RESID 86 (T): C 177.451 177.451 176.303 1.148 RESID 86 (T): CA 64.747 64.747 66.317 -1.570 RESID 86 (T): CB 68.016 68.016 68.289 -0.273 RESID 86 (T): H 8.074 8.074 8.378 -0.304 RESID 87 (T): N 120.650 120.650 119.332 1.318 RESID 87 (T): HA 3.831 3.831 4.296 -0.465 RESID 87 (T): C 175.137 175.137 175.672 -0.535 RESID 87 (T): CA 65.061 65.061 66.165 -1.104 RESID 87 (T): CB 68.510 68.510 68.804 -0.294 RESID 87 (T): H 6.919 6.919 8.061 -1.142 RESID 88 (L): N 123.348 123.348 123.014 0.334 RESID 88 (L): HA 3.223 3.223 3.786 -0.563 RESID 88 (L): C 179.473 179.473 178.970 0.503 RESID 88 (L): CA 57.525 57.525 58.491 -0.966 RESID 88 (L): CB 40.410 40.410 40.678 -0.268 RESID 88 (L): H 7.780 7.780 7.893 -0.113 RESID 89 (E): N 119.359 119.359 118.205 1.154 RESID 89 (E): HA 3.908 3.908 4.099 -0.191 RESID 89 (E): C 178.952 178.952 178.615 0.337 RESID 89 (E): CA 59.122 59.122 59.269 -0.147 RESID 89 (E): CB 29.170 29.170 28.887 0.283 RESID 89 (E): H 7.736 7.736 8.189 -0.453 RESID 90 (A): N 122.172 122.172 120.787 1.385 RESID 90 (A): HA 3.882 3.882 4.251 -0.369 RESID 90 (A): C 180.416 180.416 179.133 1.283 RESID 90 (A): CA 54.652 54.652 54.263 0.390 RESID 90 (A): CB 17.930 17.930 18.721 -0.791 RESID 90 (A): H 7.069 7.069 7.236 -0.167 RESID 91 (I): N 116.892 116.892 117.837 -0.945 RESID 91 (I): HA 3.537 3.537 3.871 -0.334 RESID 91 (I): C 178.374 178.374 178.089 0.285 RESID 91 (I): CA 64.806 64.806 64.445 0.361 RESID 91 (I): CB 39.261 39.261 38.292 0.969 RESID 91 (I): H 8.190 8.190 8.264 -0.074 RESID 92 (T): N 107.469 107.469 113.178 -5.709 RESID 92 (T): HA 3.857 3.857 4.302 -0.445 RESID 92 (T): C 175.415 175.415 175.391 0.024 RESID 92 (T): CA 62.826 62.826 64.631 -1.805 RESID 92 (T): CB 71.064 71.064 69.461 1.603 RESID 92 (T): H 7.500 7.500 7.993 -0.493 RESID 93 (K): N 116.931 116.931 117.933 -1.002 RESID 93 (K): HA 3.588 3.588 4.052 -0.464 RESID 93 (K): C 174.891 174.891 175.004 -0.113 RESID 93 (K): CA 57.293 57.293 57.657 -0.364 RESID 93 (K): CB 28.848 28.848 31.032 -2.184 RESID 93 (K): H 7.602 7.602 7.776 -0.174 RESID 94 (K): N 118.742 118.742 118.140 0.602 RESID 94 (K): HA 4.266 4.266 4.585 -0.319 RESID 94 (K): C 174.268 174.268 175.208 -0.940 RESID 94 (K): CA 54.077 54.077 54.484 -0.407 RESID 94 (K): CB 36.578 36.578 36.861 -0.283 RESID 94 (K): H 7.541 7.541 7.563 -0.022 RESID 95 (S): N 112.229 112.229 117.125 -4.896 RESID 95 (S): HA 4.049 4.049 4.861 -0.812 RESID 95 (S): C 176.801 176.801 176.123 0.678 RESID 95 (S): CA 56.769 56.769 58.295 -1.526 RESID 95 (S): CB 63.965 63.965 63.882 0.083 RESID 95 (S): H 8.095 8.095 8.607 -0.512 RESID 96 (L): N 125.872 125.872 124.288 1.584 RESID 96 (L): HA 3.423 3.423 3.759 -0.336 RESID 96 (L): C 178.974 178.974 178.542 0.432 RESID 96 (L): CA 57.461 57.461 58.450 -0.989 RESID 96 (L): CB 41.943 41.943 41.307 0.636 RESID 96 (L): H 9.681 9.681 9.399 0.282 RESID 97 (Y): N 115.081 115.081 117.323 -2.242 RESID 97 (Y): HA 3.614 3.614 4.076 -0.462 RESID 97 (Y): C 175.808 175.808 177.444 -1.636 RESID 97 (Y): CA 60.300 60.300 61.273 -0.973 RESID 97 (Y): CB 37.153 37.153 38.341 -1.188 RESID 97 (Y): H 7.650 7.650 8.288 -0.638 RESID 98 (D): N 117.258 117.258 119.453 -2.195 RESID 98 (D): HA 4.368 4.368 4.403 -0.035 RESID 98 (D): C 176.124 176.124 176.684 -0.560 RESID 98 (D): CA 54.873 54.873 55.481 -0.608 RESID 98 (D): CB 41.861 41.861 41.868 -0.007 RESID 98 (D): H 7.391 7.391 7.658 -0.267 RESID 99 (L): N 122.018 122.018 122.253 -0.235 RESID 99 (L): HA 3.945 3.945 4.338 -0.393 RESID 99 (L): C 175.802 175.802 176.103 -0.301 RESID 99 (L): CA 54.285 54.285 55.414 -1.129 RESID 99 (L): CB 43.953 43.953 42.443 1.510 RESID 99 (L): H 6.973 6.973 8.028 -1.055 RESID 100 (S): HA 4.221 4.221 4.460 -0.239 RESID 100 (S): C 173.633 173.633 174.256 -0.623 RESID 100 (S): CA 57.334 57.334 57.947 -0.613 RESID 100 (S): CB 61.954 61.954 62.641 -0.687 RESID 101 (I): N 128.955 128.955 128.872 0.083 RESID 101 (I): HA 4.304 4.304 4.516 -0.212 RESID 101 (I): C 174.538 174.538 175.175 -0.637 RESID 101 (I): CA 59.633 59.633 60.723 -1.090 RESID 101 (I): CB 40.729 40.729 39.134 1.595 RESID 101 (I): H 8.450 8.450 7.940 0.510 RESID 102 (R): N 124.504 124.504 126.135 -1.631 RESID 102 (R): HA 4.765 4.765 4.902 -0.137 RESID 102 (R): C 175.580 175.580 175.105 0.475 RESID 102 (R): CA 54.013 54.013 54.314 -0.301 RESID 102 (R): CB 32.938 32.938 32.846 0.092 RESID 102 (R): H 7.650 7.650 8.556 -0.906 RESID 103 (C): N 123.039 123.039 122.516 0.523 RESID 103 (C): HA 4.330 4.330 4.830 -0.500 RESID 103 (C): C 178.309 178.309 176.333 1.976 RESID 103 (C): CA 58.611 58.611 58.815 -0.204 RESID 103 (C): CB 30.803 30.803 26.764 4.039 RESID 103 (C): H 8.505 8.505 8.877 -0.372 RESID 104 (H): N 128.205 128.205 129.130 -0.925 RESID 104 (H): HA 3.988 3.988 4.335 -0.347 RESID 104 (H): C 174.578 174.578 175.931 -1.353 RESID 104 (H): CA 58.611 58.611 58.645 -0.034 RESID 104 (H): CB 29.409 29.409 29.995 -0.586 RESID 104 (H): H 8.687 8.687 9.229 -0.542 RESID 105 (R): N 122.904 122.904 117.486 5.418 RESID 105 (R): HA 4.074 4.074 4.473 -0.399 RESID 105 (R): C 177.144 177.144 176.638 0.506 RESID 105 (R): CA 57.927 57.927 57.641 0.286 RESID 105 (R): CB 30.044 30.044 31.553 -1.509 RESID 105 (R): H 8.313 8.313 7.883 0.430 RESID 106 (C): N 117.302 117.302 116.437 0.865 RESID 106 (C): HA 4.611 4.611 4.737 -0.126 RESID 106 (C): C 176.169 176.169 174.116 2.053 RESID 106 (C): CA 59.123 59.123 58.750 0.373 RESID 106 (C): CB 31.987 31.987 30.080 1.907 RESID 106 (C): H 7.774 7.774 7.834 -0.060 RESID 107 (Q): N 114.676 114.676 113.744 0.932 RESID 107 (Q): HA 3.972 3.972 3.917 0.055 RESID 107 (Q): C 174.214 174.214 174.608 -0.394 RESID 107 (Q): CA 58.012 58.012 56.937 1.075 RESID 107 (Q): CB 25.775 25.775 25.985 -0.210 RESID 107 (Q): H 7.445 7.445 8.824 -1.379 RESID 108 (R): N 123.216 123.216 118.563 4.653 RESID 108 (R): HA 4.418 4.418 4.758 -0.340 RESID 108 (R): C 176.328 176.328 173.813 2.515 RESID 108 (R): CA 55.812 55.812 52.809 3.003 RESID 108 (R): CB 29.930 29.930 31.225 -1.295 RESID 108 (R): H 8.198 8.198 7.679 0.519 RESID 109 (P): HA 4.328 4.328 4.898 -0.570 RESID 109 (P): C 177.207 177.207 176.436 0.771 RESID 109 (P): CA 62.890 62.890 62.708 0.182 RESID 109 (P): CB 31.342 31.342 32.462 -1.120 RESID 110 (L): N 125.120 125.120 120.671 4.449 RESID 110 (L): HA 4.202 4.202 4.441 -0.239 RESID 110 (L): C 178.519 178.519 177.257 1.262 RESID 110 (L): CA 55.226 55.226 54.494 0.732 RESID 110 (L): CB 42.773 42.773 42.620 0.153 RESID 110 (L): H 8.970 8.970 8.278 0.692 RESID 111 (G): N 110.726 110.726 109.401 1.325 RESID 111 (G): C 172.771 172.771 173.733 -0.962 RESID 111 (G): CA 44.093 44.093 44.425 -0.332 RESID 111 (G): H 9.243 9.243 9.272 -0.029 RESID 112 (P): HA 3.910 3.910 4.460 -0.550 RESID 112 (P): C 179.071 179.071 178.044 1.027 RESID 112 (P): CA 65.955 65.955 65.180 0.775 RESID 112 (P): CB 31.405 31.405 32.135 -0.730 RESID 113 (E): N 117.470 117.470 119.399 -1.929 RESID 113 (E): HA 3.933 3.933 4.249 -0.316 RESID 113 (E): C 179.695 179.695 178.731 0.964 RESID 113 (E): CA 59.633 59.633 59.453 0.180 RESID 113 (E): CB 27.957 27.957 29.061 -1.105 RESID 113 (E): H 8.895 8.895 8.868 0.027 RESID 114 (E): N 120.592 120.592 118.614 1.978 RESID 114 (E): HA 3.831 3.831 4.196 -0.365 RESID 114 (E): C 179.784 179.784 178.947 0.837 RESID 114 (E): CA 59.058 59.058 59.587 -0.530 RESID 114 (E): CB 31.022 31.022 29.212 1.810 RESID 114 (E): H 7.404 7.404 8.913 -1.509 RESID 115 (K): N 119.050 119.050 119.493 -0.443 RESID 115 (K): HA 3.754 3.754 4.220 -0.466 RESID 115 (K): C 177.260 177.260 179.033 -1.773 RESID 115 (K): CA 60.591 60.591 59.036 1.555 RESID 115 (K): CB 32.747 32.747 32.657 0.090 RESID 115 (K): H 7.787 7.787 7.590 0.197 RESID 116 (Q): N 116.815 116.815 119.813 -2.998 RESID 116 (Q): HA 3.652 3.652 4.163 -0.511 RESID 116 (Q): C 177.326 177.326 178.581 -1.255 RESID 116 (Q): CA 57.750 57.750 58.707 -0.957 RESID 116 (Q): CB 28.325 28.325 28.266 0.059 RESID 116 (Q): H 7.999 7.999 8.073 -0.074 RESID 117 (K): N 119.290 119.290 119.583 -0.293 RESID 117 (K): HA 3.966 3.966 4.141 -0.175 RESID 117 (K): C 178.407 178.407 178.871 -0.464 RESID 117 (K): CA 59.059 59.059 58.882 0.177 RESID 117 (K): CB 32.020 32.020 32.077 -0.057 RESID 117 (K): H 7.745 7.745 8.301 -0.556 RESID 118 (L): N 117.143 117.143 118.321 -1.178 RESID 118 (L): HA 3.639 3.639 4.181 -0.542 RESID 118 (L): C 178.387 178.387 178.539 -0.152 RESID 118 (L): CA 58.993 58.993 58.055 0.938 RESID 118 (L): CB 40.814 40.814 41.128 -0.314 RESID 118 (L): H 6.946 6.946 7.566 -0.620 RESID 119 (V): N 117.817 117.817 119.107 -1.290 RESID 119 (V): HA 3.933 3.933 3.888 0.045 RESID 119 (V): C 181.923 181.923 177.740 4.183 RESID 119 (V): CA 65.189 65.189 66.504 -1.315 RESID 119 (V): CB 31.533 31.533 31.616 -0.083 RESID 119 (V): H 7.226 7.226 7.418 -0.192 RESID 120 (D): N 124.253 124.253 120.832 3.421 RESID 120 (D): HA 4.138 4.138 4.438 -0.300 RESID 120 (D): C 178.176 178.176 178.955 -0.779 RESID 120 (D): CA 57.525 57.525 57.948 -0.423 RESID 120 (D): CB 40.155 40.155 40.985 -0.830 RESID 120 (D): H 9.072 9.072 8.531 0.541 RESID 121 (E): N 116.083 116.083 118.061 -1.978 RESID 121 (E): HA 4.138 4.138 4.340 -0.202 RESID 121 (E): C 174.770 174.770 175.813 -1.043 RESID 121 (E): CA 55.919 55.919 56.642 -0.723 RESID 121 (E): CB 29.110 29.110 30.137 -1.027 RESID 121 (E): H 7.890 7.890 8.139 -0.249 RESID 122 (K): N 116.507 116.507 114.278 2.229 RESID 122 (K): HA 3.857 3.857 4.087 -0.230 RESID 122 (K): C 175.338 175.338 175.880 -0.542 RESID 122 (K): CA 56.862 56.862 56.896 -0.034 RESID 122 (K): CB 28.704 28.704 29.608 -0.903 RESID 122 (K): H 7.773 7.773 8.179 -0.406 RESID 123 (K): N 117.470 117.470 119.507 -2.037 RESID 123 (K): HA 4.343 4.343 4.454 -0.111 RESID 123 (K): C 175.043 175.043 175.701 -0.658 RESID 123 (K): CA 53.438 53.438 55.149 -1.711 RESID 123 (K): CB 33.321 33.321 34.524 -1.203 RESID 123 (K): H 8.313 8.313 8.563 -0.250 RESID 124 (R): N 117.335 117.335 118.439 -1.104 RESID 124 (R): HA 3.910 3.910 4.862 -0.952 RESID 124 (R): C 174.585 174.585 175.638 -1.053 RESID 124 (R): CA 55.658 55.658 54.921 0.737 RESID 124 (R): CB 31.791 31.791 32.631 -0.840 RESID 124 (R): H 7.808 7.808 8.067 -0.259 RESID 125 (F): N 118.241 118.241 119.527 -1.286 RESID 125 (F): HA 4.522 4.522 4.793 -0.271 RESID 125 (F): C 175.775 175.775 175.467 0.308 RESID 125 (F): CA 57.206 57.206 57.404 -0.198 RESID 125 (F): CB 41.560 41.560 40.738 0.822 RESID 125 (F): H 8.751 8.751 8.967 -0.216 RESID 126 (H): N 118.530 118.530 121.630 -3.100 RESID 126 (H): HA 5.353 5.353 5.385 -0.032 RESID 126 (H): C 175.729 175.729 173.774 1.955 RESID 126 (H): CA 54.907 54.907 54.511 0.396 RESID 126 (H): CB 33.130 33.130 32.663 0.468 RESID 126 (H): H 8.361 8.361 9.455 -1.094 RESID 127 (E): N 131.788 131.788 129.100 2.688 RESID 127 (E): HA 3.882 3.882 4.889 -1.007 RESID 127 (E): C 174.793 174.793 174.972 -0.179 RESID 127 (E): CA 55.035 55.035 53.823 1.212 RESID 127 (E): CB 29.170 29.170 31.216 -2.046 RESID 127 (E): H 8.758 8.758 8.794 -0.036 RESID 128 (I): N 128.184 128.184 121.684 6.500 RESID 128 (I): HA 3.985 3.985 5.052 -1.067 RESID 128 (I): C 175.891 175.891 174.955 0.936 RESID 128 (I): CA 60.463 60.463 58.198 2.265 RESID 128 (I): CB 40.488 40.488 38.140 2.348 RESID 128 (I): H 8.703 8.703 8.932 -0.229 RESID 129 (A): N 132.539 132.539 130.098 2.441 RESID 129 (A): HA 3.678 3.678 3.940 -0.262 RESID 129 (A): C 177.344 177.344 176.865 0.479 RESID 129 (A): CA 52.736 52.736 53.014 -0.278 RESID 129 (A): CB 16.845 16.845 16.794 0.051 RESID 129 (A): H 9.154 9.154 9.133 0.021 RESID 130 (G): N 102.343 102.343 102.751 -0.408 RESID 130 (G): C 173.476 173.476 174.101 -0.625 RESID 130 (G): CA 45.326 45.326 44.883 0.443 RESID 130 (G): H 8.300 8.300 8.500 -0.200 RESID 131 (R): N 119.821 119.821 121.073 -1.252 RESID 131 (R): HA 4.407 4.407 4.674 -0.267 RESID 131 (R): C 174.194 174.194 175.023 -0.829 RESID 131 (R): CA 53.757 53.757 54.381 -0.624 RESID 131 (R): CB 32.641 32.641 31.648 0.993 RESID 131 (R): H 7.432 7.432 7.580 -0.148 RESID 132 (W): N 121.613 121.613 124.433 -2.820 RESID 132 (W): HA 4.660 4.660 5.380 -0.720 RESID 132 (W): C 177.066 177.066 176.492 0.574 RESID 132 (W): CA 58.036 58.036 56.758 1.278 RESID 132 (W): CB 30.384 30.384 31.602 -1.218 RESID 132 (W): H 8.792 8.792 8.976 -0.184 RESID 133 (T): N 113.385 113.385 111.683 1.702 RESID 133 (T): HA 5.672 5.672 5.725 -0.053 RESID 133 (T): C 174.072 174.072 173.510 0.562 RESID 133 (T): CA 60.366 60.366 60.719 -0.353 RESID 133 (T): CB 74.228 74.228 72.526 1.702 RESID 133 (T): H 8.717 8.717 8.988 -0.271 RESID 134 (G): N 106.120 106.120 108.118 -1.998 RESID 134 (G): C 171.492 171.492 171.174 0.318 RESID 134 (G): CA 44.672 44.672 45.222 -0.550 RESID 134 (G): H 7.801 7.801 8.930 -1.129 RESID 135 (Q): N 121.960 121.960 119.142 2.818 RESID 135 (Q): HA 5.323 5.323 4.667 0.656 RESID 135 (Q): C 174.127 174.127 174.784 -0.657 RESID 135 (Q): CA 55.226 55.226 53.571 1.655 RESID 135 (Q): CB 31.852 31.852 31.083 0.769 RESID 135 (Q): H 6.666 6.666 8.137 -1.471 RESID 136 (C): N 127.144 127.144 121.665 5.479 RESID 136 (C): HA 4.392 4.392 4.819 -0.427 RESID 136 (C): C 174.515 174.515 176.640 -2.125 RESID 136 (C): CA 58.044 58.044 57.040 1.004 RESID 136 (C): CB 30.910 30.910 29.796 1.115 RESID 136 (C): H 9.059 9.059 8.374 0.685 RESID 137 (A): N 120.727 120.727 124.792 -4.065 RESID 137 (A): HA 4.046 4.046 4.206 -0.160 RESID 137 (A): C 180.471 180.471 179.455 1.016 RESID 137 (A): CA 55.263 55.263 55.110 0.153 RESID 137 (A): CB 18.824 18.824 18.426 0.398 RESID 137 (A): H 9.421 9.421 8.954 0.467 RESID 138 (N): N 118.029 118.029 117.481 0.548 RESID 138 (N): HA 4.350 4.350 4.561 -0.211 RESID 138 (N): C 177.697 177.697 177.283 0.414 RESID 138 (N): CA 55.929 55.929 56.296 -0.367 RESID 138 (N): CB 39.005 39.005 38.409 0.596 RESID 138 (N): H 8.402 8.402 8.681 -0.279 RESID 139 (C): N 124.099 124.099 116.961 7.138 RESID 139 (C): HA 3.806 3.806 4.492 -0.686 RESID 139 (C): C 176.922 176.922 176.222 0.700 RESID 139 (C): CA 63.337 63.337 61.671 1.666 RESID 139 (C): CB 29.362 29.362 26.986 2.376 RESID 139 (C): H 8.566 8.566 7.937 0.629 RESID 140 (W): N 121.992 121.992 120.899 1.093 RESID 140 (W): HA 4.074 4.074 4.585 -0.511 RESID 140 (W): C 177.459 177.459 178.786 -1.327 RESID 140 (W): CA 58.734 58.734 58.114 0.620 RESID 140 (W): CB 29.268 29.268 29.825 -0.557 RESID 140 (W): H 8.089 8.089 7.916 0.173 RESID 141 (Q): N 119.840 119.840 119.499 0.341 RESID 141 (Q): HA 3.806 3.806 3.871 -0.065 RESID 141 (Q): C 176.723 176.723 178.171 -1.448 RESID 141 (Q): CA 57.206 57.206 58.205 -0.999 RESID 141 (Q): CB 28.640 28.640 28.299 0.341 RESID 141 (Q): H 7.890 7.890 8.741 -0.851 RESID 142 (R): N 120.052 120.052 119.254 0.798 RESID 142 (R): HA 3.972 3.972 4.150 -0.178 RESID 142 (R): C 177.244 177.244 178.027 -0.783 RESID 142 (R): CA 57.270 57.270 58.877 -1.607 RESID 142 (R): CB 30.257 30.257 30.012 0.245 RESID 142 (R): H 7.801 7.801 7.693 0.108 RESID 143 (T): N 113.500 113.500 113.855 -0.355 RESID 143 (T): HA 4.037 4.037 4.330 -0.293 RESID 143 (T): C 174.825 174.825 175.321 -0.496 RESID 143 (T): CA 62.851 62.851 63.890 -1.039 RESID 143 (T): CB 69.717 69.717 68.306 1.411 RESID 143 (T): H 7.821 7.821 7.589 0.232 RESID 144 (R): N 122.846 122.846 119.952 2.894 RESID 144 (R): HA 4.005 4.005 4.344 -0.339 RESID 144 (R): C 176.534 176.534 176.194 0.340 RESID 144 (R): CA 56.504 56.504 55.983 0.521 RESID 144 (R): CB 30.320 30.320 30.459 -0.139 RESID 144 (R): H 7.931 7.931 7.370 0.561 RESID 145 (Q): N 121.054 121.054 120.198 0.856 RESID 145 (Q): HA 4.010 4.010 4.452 -0.442 RESID 145 (Q): C 176.146 176.146 174.738 1.408 RESID 145 (Q): CA 56.057 56.057 54.598 1.459 RESID 145 (Q): CB 29.170 29.170 29.127 0.043 RESID 145 (Q): H 8.177 8.177 7.490 0.687 RESID 146 (R): N 121.748 121.748 127.289 -5.541 RESID 146 (R): HA 3.976 3.976 4.495 -0.519 RESID 146 (R): C 176.046 176.046 175.174 0.872 RESID 146 (R): CA 56.312 56.312 55.648 0.664 RESID 146 (R): CB 30.511 30.511 30.978 -0.467 RESID 146 (R): H 8.197 8.197 8.426 -0.229 RESID 147 (N): N 119.204 119.204 124.476 -5.272 RESID 147 (N): HA 4.451 4.451 4.711 -0.260 RESID 147 (N): C 175.207 175.207 175.171 0.036 RESID 147 (N): CA 53.247 53.247 52.754 0.493 RESID 147 (N): CB 38.558 38.558 39.644 -1.086 RESID 147 (N): H 8.313 8.313 8.590 -0.277 RESID 148 (E): N 120.919 120.919 124.408 -3.489 RESID 148 (E): HA 4.087 4.087 4.300 -0.213 RESID 148 (E): C 176.534 176.534 177.045 -0.511 RESID 148 (E): CA 56.759 56.759 55.542 1.216 RESID 148 (E): CB 30.128 30.128 29.819 0.309 RESID 148 (E): H 8.252 8.252 8.704 -0.452 RESID 149 (T): N 114.946 114.946 117.481 -2.535 RESID 149 (T): HA 4.052 4.052 4.403 -0.351 RESID 149 (T): C 174.203 174.203 174.758 -0.555 RESID 149 (T): CA 62.066 62.066 62.415 -0.349 RESID 149 (T): CB 69.651 69.651 67.807 1.844 RESID 149 (T): H 8.033 8.033 8.683 -0.650 RESID 150 (Q): N 123.810 123.810 121.583 2.227 RESID 150 (Q): HA 4.151 4.151 4.472 -0.321 RESID 150 (Q): C 174.893 174.893 175.012 -0.119 RESID 150 (Q): CA 55.801 55.801 55.853 -0.053 RESID 150 (Q): CB 29.362 29.362 30.577 -1.215 RESID 150 (Q): H 8.231 8.231 8.884 -0.653 N HA C CA CB H RESID 79 (M): 1.643 -0.142 0.097 -3.216 -0.754 -0.246 RESID 80 (S): 5.465 -0.805 1.229 1.464 -0.611 0.740 RESID 81 (R): -4.492 -0.141 0.816 1.538 0.806 -0.326 RESID 82 (S): -4.978 -0.498 0.632 0.834 0.249 -0.461 RESID 83 (V): -2.804 -0.085 0.591 -1.464 1.185 0.357 RESID 84 (Y): 1.507 -0.342 -0.266 0.137 -0.220 0.605 RESID 85 (G): 0.429 ----- -0.700 0.906 ----- 1.252 RESID 86 (T): -4.496 -0.104 1.148 -1.570 -0.273 -0.304 RESID 87 (T): 1.318 -0.465 -0.535 -1.104 -0.294 -1.142 RESID 88 (L): 0.334 -0.563 0.503 -0.966 -0.268 -0.113 RESID 89 (E): 1.154 -0.191 0.337 -0.147 0.283 -0.453 RESID 90 (A): 1.385 -0.369 1.283 0.390 -0.791 -0.167 RESID 91 (I): -0.945 -0.334 0.285 0.361 0.969 -0.074 RESID 92 (T): -5.709 -0.445 0.024 -1.805 1.603 -0.493 RESID 93 (K): -1.002 -0.464 -0.113 -0.364 -2.184 -0.174 RESID 94 (K): 0.602 -0.319 -0.940 -0.407 -0.283 -0.022 RESID 95 (S): -4.896 -0.812 0.678 -1.526 0.083 -0.512 RESID 96 (L): 1.584 -0.336 0.432 -0.989 0.636 0.282 RESID 97 (Y): -2.242 -0.462 -1.636 -0.973 -1.188 -0.638 RESID 98 (D): -2.195 -0.035 -0.560 -0.608 -0.007 -0.267 RESID 99 (L): -0.235 -0.393 -0.301 -1.129 1.510 -1.055 RESID 100 (S): ----- -0.239 -0.623 -0.613 -0.687 ----- RESID 101 (I): 0.083 -0.212 -0.637 -1.090 1.595 0.510 RESID 102 (R): -1.631 -0.137 0.475 -0.301 0.092 -0.906 RESID 103 (C): 0.523 -0.500 1.976 -0.204 4.039 -0.372 RESID 104 (H): -0.925 -0.347 -1.353 -0.034 -0.586 -0.542 RESID 105 (R): 5.418 -0.399 0.506 0.286 -1.509 0.430 RESID 106 (C): 0.865 -0.126 2.053 0.373 1.907 -0.060 RESID 107 (Q): 0.932 0.055 -0.394 1.075 -0.210 -1.379 RESID 108 (R): 4.653 -0.340 2.515 3.003 -1.295 0.519 RESID 109 (P): ----- -0.570 0.771 0.182 -1.120 ----- RESID 110 (L): 4.449 -0.239 1.262 0.732 0.153 0.692 RESID 111 (G): 1.325 ----- -0.962 -0.332 ----- -0.029 RESID 112 (P): ----- -0.550 1.027 0.775 -0.730 ----- RESID 113 (E): -1.929 -0.316 0.964 0.180 -1.105 0.027 RESID 114 (E): 1.978 -0.365 0.837 -0.530 1.810 -1.509 RESID 115 (K): -0.443 -0.466 -1.773 1.555 0.090 0.197 RESID 116 (Q): -2.998 -0.511 -1.255 -0.957 0.059 -0.074 RESID 117 (K): -0.293 -0.175 -0.464 0.177 -0.057 -0.556 RESID 118 (L): -1.178 -0.542 -0.152 0.938 -0.314 -0.620 RESID 119 (V): -1.290 0.045 4.183 -1.315 -0.083 -0.192 RESID 120 (D): 3.421 -0.300 -0.779 -0.423 -0.830 0.541 RESID 121 (E): -1.978 -0.202 -1.043 -0.723 -1.027 -0.249 RESID 122 (K): 2.229 -0.230 -0.542 -0.034 -0.903 -0.406 RESID 123 (K): -2.037 -0.111 -0.658 -1.711 -1.203 -0.250 RESID 124 (R): -1.104 -0.952 -1.053 0.737 -0.840 -0.259 RESID 125 (F): -1.286 -0.271 0.308 -0.198 0.822 -0.216 RESID 126 (H): -3.100 -0.032 1.955 0.396 0.468 -1.094 RESID 127 (E): 2.688 -1.007 -0.179 1.212 -2.046 -0.036 RESID 128 (I): 6.500 -1.067 0.936 2.265 2.348 -0.229 RESID 129 (A): 2.441 -0.262 0.479 -0.278 0.051 0.021 RESID 130 (G): -0.408 ----- -0.625 0.443 ----- -0.200 RESID 131 (R): -1.252 -0.267 -0.829 -0.624 0.993 -0.148 RESID 132 (W): -2.820 -0.720 0.574 1.278 -1.218 -0.184 RESID 133 (T): 1.702 -0.053 0.562 -0.353 1.702 -0.271 RESID 134 (G): -1.998 ----- 0.318 -0.550 ----- -1.129 RESID 135 (Q): 2.818 0.656 -0.657 1.655 0.769 -1.471 RESID 136 (C): 5.479 -0.427 -2.125 1.004 1.115 0.685 RESID 137 (A): -4.065 -0.160 1.016 0.153 0.398 0.467 RESID 138 (N): 0.548 -0.211 0.414 -0.367 0.596 -0.279 RESID 139 (C): 7.138 -0.686 0.700 1.666 2.376 0.629 RESID 140 (W): 1.093 -0.511 -1.327 0.620 -0.557 0.173 RESID 141 (Q): 0.341 -0.065 -1.448 -0.999 0.341 -0.851 RESID 142 (R): 0.798 -0.178 -0.783 -1.607 0.245 0.108 RESID 143 (T): -0.355 -0.293 -0.496 -1.039 1.411 0.232 RESID 144 (R): 2.894 -0.339 0.340 0.521 -0.139 0.561 RESID 145 (Q): 0.856 -0.442 1.408 1.459 0.043 0.687 RESID 146 (R): -5.541 -0.519 0.872 0.664 -0.467 -0.229 RESID 147 (N): -5.272 -0.260 0.036 0.493 -1.086 -0.277 RESID 148 (E): -3.489 -0.213 -0.511 1.216 0.309 -0.452 RESID 149 (T): -2.535 -0.351 -0.555 -0.349 1.844 -0.650 RESID 150 (Q): 2.227 -0.321 -0.119 -0.053 -1.215 -0.653 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 69 Average Difference: 0.045 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 77 Average Difference: 0.324 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 73 Average Difference: -0.102 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 73 Average Difference: -0.005 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 69 Average Difference: -0.098 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 69 Average Difference: 0.181 +/- 0.562 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.581 -0.234 RESID 78 (H): C 175.140 175.140 173.868 1.272 RESID 78 (H): CA 56.358 56.358 55.063 1.295 RESID 78 (H): CB 30.889 30.889 30.931 -0.042 RESID 79 (M): N 122.047 122.047 123.818 -1.771 RESID 79 (M): HA 4.344 4.344 4.532 -0.188 RESID 79 (M): C 175.632 175.632 175.367 0.265 RESID 79 (M): CA 55.001 55.001 54.726 0.275 RESID 79 (M): CB 32.569 32.569 32.496 0.073 RESID 79 (M): H 8.080 8.080 8.790 -0.710 RESID 80 (S): N 118.202 118.202 124.354 -6.152 RESID 80 (S): HA 4.176 4.176 4.726 -0.550 RESID 80 (S): C 174.383 174.383 173.792 0.591 RESID 80 (S): CA 58.292 58.292 59.300 -1.008 RESID 80 (S): CB 63.528 63.528 63.114 0.415 RESID 80 (S): H 8.382 8.382 8.468 -0.086 RESID 81 (R): N 121.228 121.228 127.619 -6.391 RESID 81 (R): HA 4.327 4.327 4.424 -0.097 RESID 81 (R): C 175.037 175.037 174.142 0.895 RESID 81 (R): CA 56.631 56.631 54.970 1.661 RESID 81 (R): CB 33.641 33.641 32.859 0.782 RESID 81 (R): H 7.978 7.978 8.530 -0.552 RESID 82 (S): N 118.087 118.087 122.237 -4.150 RESID 82 (S): HA 5.417 5.417 5.822 -0.405 RESID 82 (S): C 174.388 174.388 173.772 0.616 RESID 82 (S): CA 57.461 57.461 56.891 0.570 RESID 82 (S): CB 64.295 64.295 63.931 0.364 RESID 82 (S): H 8.272 8.272 8.738 -0.466 RESID 83 (V): N 115.639 115.639 118.633 -2.994 RESID 83 (V): HA 4.662 4.662 4.752 -0.090 RESID 83 (V): C 174.683 174.683 174.064 0.619 RESID 83 (V): CA 58.077 58.077 59.724 -1.647 RESID 83 (V): CB 36.499 36.499 35.490 1.009 RESID 83 (V): H 8.765 8.765 8.256 0.509 RESID 84 (Y): N 119.744 119.744 118.645 1.099 RESID 84 (Y): HA 4.752 4.752 5.048 -0.296 RESID 84 (Y): C 178.164 178.164 178.383 -0.219 RESID 84 (Y): CA 58.228 58.228 58.340 -0.112 RESID 84 (Y): CB 38.941 38.941 39.133 -0.192 RESID 84 (Y): H 8.382 8.382 7.805 0.577 RESID 85 (G): N 110.032 110.032 109.240 0.792 RESID 85 (G): C 174.644 174.644 175.132 -0.488 RESID 85 (G): CA 48.393 48.393 47.773 0.620 RESID 85 (G): H 10.672 10.672 9.384 1.288 RESID 86 (T): N 111.381 111.381 112.557 -1.176 RESID 86 (T): HA 3.910 3.910 4.076 -0.166 RESID 86 (T): C 177.451 177.451 176.295 1.156 RESID 86 (T): CA 64.747 64.747 64.966 -0.219 RESID 86 (T): CB 68.016 68.016 68.095 -0.079 RESID 86 (T): H 8.074 8.074 8.303 -0.229 RESID 87 (T): N 120.650 120.650 118.976 1.674 RESID 87 (T): HA 3.831 3.831 4.352 -0.521 RESID 87 (T): C 175.137 175.137 175.779 -0.642 RESID 87 (T): CA 65.061 65.061 66.094 -1.033 RESID 87 (T): CB 68.510 68.510 68.893 -0.383 RESID 87 (T): H 6.919 6.919 8.041 -1.122 RESID 88 (L): N 123.348 123.348 123.190 0.158 RESID 88 (L): HA 3.223 3.223 3.917 -0.694 RESID 88 (L): C 179.473 179.473 178.840 0.633 RESID 88 (L): CA 57.525 57.525 58.665 -1.140 RESID 88 (L): CB 40.410 40.410 40.678 -0.268 RESID 88 (L): H 7.780 7.780 7.989 -0.209 RESID 89 (E): N 119.359 119.359 118.681 0.678 RESID 89 (E): HA 3.908 3.908 4.051 -0.143 RESID 89 (E): C 178.952 178.952 178.748 0.204 RESID 89 (E): CA 59.122 59.122 59.462 -0.339 RESID 89 (E): CB 29.170 29.170 29.043 0.128 RESID 89 (E): H 7.736 7.736 8.089 -0.353 RESID 90 (A): N 122.172 122.172 120.923 1.249 RESID 90 (A): HA 3.882 3.882 4.234 -0.352 RESID 90 (A): C 180.416 180.416 179.552 0.864 RESID 90 (A): CA 54.652 54.652 53.911 0.741 RESID 90 (A): CB 17.930 17.930 18.748 -0.818 RESID 90 (A): H 7.069 7.069 7.165 -0.096 RESID 91 (I): N 116.892 116.892 118.168 -1.276 RESID 91 (I): HA 3.537 3.537 3.850 -0.313 RESID 91 (I): C 178.374 178.374 178.196 0.178 RESID 91 (I): CA 64.806 64.806 64.712 0.094 RESID 91 (I): CB 39.261 39.261 38.542 0.719 RESID 91 (I): H 8.190 8.190 8.392 -0.202 RESID 92 (T): N 107.469 107.469 111.967 -4.498 RESID 92 (T): HA 3.857 3.857 4.353 -0.496 RESID 92 (T): C 175.415 175.415 174.864 0.551 RESID 92 (T): CA 62.826 62.826 63.063 -0.237 RESID 92 (T): CB 71.064 71.064 69.773 1.291 RESID 92 (T): H 7.500 7.500 8.110 -0.610 RESID 93 (K): N 116.931 116.931 118.705 -1.774 RESID 93 (K): HA 3.588 3.588 4.112 -0.524 RESID 93 (K): C 174.891 174.891 174.974 -0.083 RESID 93 (K): CA 57.293 57.293 57.632 -0.339 RESID 93 (K): CB 28.848 28.848 30.845 -1.997 RESID 93 (K): H 7.602 7.602 7.866 -0.264 RESID 94 (K): N 118.742 118.742 118.390 0.352 RESID 94 (K): HA 4.266 4.266 4.610 -0.344 RESID 94 (K): C 174.268 174.268 175.159 -0.891 RESID 94 (K): CA 54.077 54.077 54.268 -0.191 RESID 94 (K): CB 36.578 36.578 36.529 0.049 RESID 94 (K): H 7.541 7.541 7.526 0.015 RESID 95 (S): N 112.229 112.229 119.715 -7.486 RESID 95 (S): HA 4.049 4.049 4.715 -0.666 RESID 95 (S): C 176.801 176.801 175.838 0.963 RESID 95 (S): CA 56.769 56.769 58.732 -1.963 RESID 95 (S): CB 63.965 63.965 63.907 0.058 RESID 95 (S): H 8.095 8.095 8.799 -0.704 RESID 96 (L): N 125.872 125.872 123.944 1.928 RESID 96 (L): HA 3.423 3.423 3.691 -0.268 RESID 96 (L): C 178.974 178.974 178.711 0.263 RESID 96 (L): CA 57.461 57.461 58.309 -0.848 RESID 96 (L): CB 41.943 41.943 41.331 0.612 RESID 96 (L): H 9.681 9.681 9.395 0.286 RESID 97 (Y): N 115.081 115.081 117.110 -2.029 RESID 97 (Y): HA 3.614 3.614 4.067 -0.453 RESID 97 (Y): C 175.808 175.808 177.052 -1.244 RESID 97 (Y): CA 60.300 60.300 60.940 -0.640 RESID 97 (Y): CB 37.153 37.153 38.277 -1.124 RESID 97 (Y): H 7.650 7.650 8.264 -0.614 RESID 98 (D): N 117.258 117.258 119.048 -1.790 RESID 98 (D): HA 4.368 4.368 4.409 -0.041 RESID 98 (D): C 176.124 176.124 176.864 -0.740 RESID 98 (D): CA 54.873 54.873 55.724 -0.851 RESID 98 (D): CB 41.861 41.861 41.843 0.018 RESID 98 (D): H 7.391 7.391 7.723 -0.332 RESID 99 (L): N 122.018 122.018 122.187 -0.169 RESID 99 (L): HA 3.945 3.945 4.190 -0.245 RESID 99 (L): C 175.802 175.802 176.344 -0.542 RESID 99 (L): CA 54.285 54.285 55.190 -0.905 RESID 99 (L): CB 43.953 43.953 41.360 2.593 RESID 99 (L): H 6.973 6.973 7.605 -0.632 RESID 100 (S): HA 4.221 4.221 4.516 -0.295 RESID 100 (S): C 173.633 173.633 173.987 -0.354 RESID 100 (S): CA 57.334 57.334 57.704 -0.370 RESID 100 (S): CB 61.954 61.954 62.532 -0.578 RESID 101 (I): N 128.955 128.955 126.242 2.713 RESID 101 (I): HA 4.304 4.304 4.433 -0.129 RESID 101 (I): C 174.538 174.538 175.388 -0.850 RESID 101 (I): CA 59.633 59.633 60.366 -0.733 RESID 101 (I): CB 40.729 40.729 40.467 0.262 RESID 101 (I): H 8.450 8.450 7.774 0.676 RESID 102 (R): N 124.504 124.504 120.423 4.081 RESID 102 (R): HA 4.765 4.765 5.436 -0.671 RESID 102 (R): C 175.580 175.580 175.682 -0.102 RESID 102 (R): CA 54.013 54.013 54.030 -0.017 RESID 102 (R): CB 32.938 32.938 34.609 -1.671 RESID 102 (R): H 7.650 7.650 8.559 -0.909 RESID 103 (C): N 123.039 123.039 119.158 3.881 RESID 103 (C): HA 4.330 4.330 5.337 -1.007 RESID 103 (C): C 178.309 178.309 175.963 2.346 RESID 103 (C): CA 58.611 58.611 56.345 2.266 RESID 103 (C): CB 30.803 30.803 27.923 2.880 RESID 103 (C): H 8.505 8.505 8.845 -0.340 RESID 104 (H): N 128.205 128.205 125.586 2.619 RESID 104 (H): HA 3.988 3.988 4.538 -0.550 RESID 104 (H): C 174.578 174.578 175.003 -0.425 RESID 104 (H): CA 58.611 58.611 56.839 1.772 RESID 104 (H): CB 29.409 29.409 28.879 0.530 RESID 104 (H): H 8.687 8.687 8.593 0.094 RESID 105 (R): N 122.904 122.904 117.913 4.991 RESID 105 (R): HA 4.074 4.074 4.403 -0.329 RESID 105 (R): C 177.144 177.144 176.573 0.571 RESID 105 (R): CA 57.927 57.927 56.920 1.007 RESID 105 (R): CB 30.044 30.044 32.154 -2.110 RESID 105 (R): H 8.313 8.313 8.149 0.164 RESID 106 (C): N 117.302 117.302 117.146 0.156 RESID 106 (C): HA 4.611 4.611 4.775 -0.164 RESID 106 (C): C 176.169 176.169 174.991 1.178 RESID 106 (C): CA 59.123 59.123 58.707 0.416 RESID 106 (C): CB 31.987 31.987 28.910 3.077 RESID 106 (C): H 7.774 7.774 8.027 -0.253 RESID 107 (Q): N 114.676 114.676 113.418 1.258 RESID 107 (Q): HA 3.972 3.972 3.987 -0.015 RESID 107 (Q): C 174.214 174.214 174.472 -0.258 RESID 107 (Q): CA 58.012 58.012 57.030 0.982 RESID 107 (Q): CB 25.775 25.775 25.609 0.166 RESID 107 (Q): H 7.445 7.445 8.274 -0.829 RESID 108 (R): N 123.216 123.216 120.892 2.324 RESID 108 (R): HA 4.418 4.418 4.592 -0.174 RESID 108 (R): C 176.328 176.328 173.913 2.415 RESID 108 (R): CA 55.812 55.812 54.772 1.040 RESID 108 (R): CB 29.930 29.930 31.019 -1.089 RESID 108 (R): H 8.198 8.198 7.461 0.737 RESID 109 (P): HA 4.328 4.328 4.926 -0.598 RESID 109 (P): C 177.207 177.207 176.515 0.692 RESID 109 (P): CA 62.890 62.890 62.629 0.261 RESID 109 (P): CB 31.342 31.342 32.488 -1.146 RESID 110 (L): N 125.120 125.120 124.518 0.602 RESID 110 (L): HA 4.202 4.202 4.674 -0.472 RESID 110 (L): C 178.519 178.519 177.643 0.876 RESID 110 (L): CA 55.226 55.226 55.174 0.052 RESID 110 (L): CB 42.773 42.773 41.087 1.686 RESID 110 (L): H 8.970 8.970 8.722 0.248 RESID 111 (G): N 110.726 110.726 111.318 -0.592 RESID 111 (G): C 172.771 172.771 173.648 -0.877 RESID 111 (G): CA 44.093 44.093 44.340 -0.247 RESID 111 (G): H 9.243 9.243 8.841 0.402 RESID 112 (P): HA 3.910 3.910 4.503 -0.593 RESID 112 (P): C 179.071 179.071 178.006 1.065 RESID 112 (P): CA 65.955 65.955 64.542 1.413 RESID 112 (P): CB 31.405 31.405 32.130 -0.725 RESID 113 (E): N 117.470 117.470 119.485 -2.015 RESID 113 (E): HA 3.933 3.933 4.013 -0.080 RESID 113 (E): C 179.695 179.695 178.514 1.181 RESID 113 (E): CA 59.633 59.633 59.572 0.062 RESID 113 (E): CB 27.957 27.957 28.161 -0.204 RESID 113 (E): H 8.895 8.895 8.983 -0.088 RESID 114 (E): N 120.592 120.592 120.145 0.447 RESID 114 (E): HA 3.831 3.831 4.110 -0.279 RESID 114 (E): C 179.784 179.784 178.995 0.789 RESID 114 (E): CA 59.058 59.058 59.712 -0.653 RESID 114 (E): CB 31.022 31.022 29.197 1.825 RESID 114 (E): H 7.404 7.404 8.743 -1.339 RESID 115 (K): N 119.050 119.050 118.537 0.513 RESID 115 (K): HA 3.754 3.754 4.250 -0.496 RESID 115 (K): C 177.260 177.260 179.139 -1.879 RESID 115 (K): CA 60.591 60.591 59.332 1.259 RESID 115 (K): CB 32.747 32.747 32.152 0.595 RESID 115 (K): H 7.787 7.787 7.794 -0.007 RESID 116 (Q): N 116.815 116.815 119.028 -2.213 RESID 116 (Q): HA 3.652 3.652 4.311 -0.659 RESID 116 (Q): C 177.326 177.326 177.652 -0.326 RESID 116 (Q): CA 57.750 57.750 58.393 -0.643 RESID 116 (Q): CB 28.325 28.325 29.251 -0.926 RESID 116 (Q): H 7.999 7.999 7.981 0.018 RESID 117 (K): N 119.290 119.290 120.902 -1.612 RESID 117 (K): HA 3.966 3.966 4.294 -0.328 RESID 117 (K): C 178.407 178.407 179.628 -1.221 RESID 117 (K): CA 59.059 59.059 58.198 0.861 RESID 117 (K): CB 32.020 32.020 32.653 -0.633 RESID 117 (K): H 7.745 7.745 8.045 -0.300 RESID 118 (L): N 117.143 117.143 119.714 -2.571 RESID 118 (L): HA 3.639 3.639 4.122 -0.483 RESID 118 (L): C 178.387 178.387 178.566 -0.179 RESID 118 (L): CA 58.993 58.993 58.034 0.959 RESID 118 (L): CB 40.814 40.814 41.633 -0.819 RESID 118 (L): H 6.946 6.946 8.739 -1.793 RESID 119 (V): N 117.817 117.817 120.312 -2.495 RESID 119 (V): HA 3.933 3.933 3.707 0.226 RESID 119 (V): C 181.923 181.923 177.582 4.341 RESID 119 (V): CA 65.189 65.189 66.784 -1.595 RESID 119 (V): CB 31.533 31.533 31.639 -0.106 RESID 119 (V): H 7.226 7.226 7.393 -0.167 RESID 120 (D): N 124.253 124.253 120.871 3.382 RESID 120 (D): HA 4.138 4.138 4.346 -0.208 RESID 120 (D): C 178.176 178.176 178.526 -0.350 RESID 120 (D): CA 57.525 57.525 58.493 -0.968 RESID 120 (D): CB 40.155 40.155 41.087 -0.933 RESID 120 (D): H 9.072 9.072 8.632 0.440 RESID 121 (E): N 116.083 116.083 117.234 -1.151 RESID 121 (E): HA 4.138 4.138 4.467 -0.329 RESID 121 (E): C 174.770 174.770 176.035 -1.265 RESID 121 (E): CA 55.919 55.919 55.846 0.073 RESID 121 (E): CB 29.110 29.110 30.726 -1.616 RESID 121 (E): H 7.890 7.890 7.987 -0.097 RESID 122 (K): N 116.507 116.507 116.153 0.354 RESID 122 (K): HA 3.857 3.857 4.065 -0.208 RESID 122 (K): C 175.338 175.338 175.588 -0.250 RESID 122 (K): CA 56.862 56.862 57.079 -0.217 RESID 122 (K): CB 28.704 28.704 30.039 -1.335 RESID 122 (K): H 7.773 7.773 7.646 0.127 RESID 123 (K): N 117.470 117.470 119.260 -1.790 RESID 123 (K): HA 4.343 4.343 4.603 -0.260 RESID 123 (K): C 175.043 175.043 175.841 -0.798 RESID 123 (K): CA 53.438 53.438 55.013 -1.575 RESID 123 (K): CB 33.321 33.321 34.079 -0.758 RESID 123 (K): H 8.313 8.313 8.458 -0.145 RESID 124 (R): N 117.335 117.335 118.191 -0.856 RESID 124 (R): HA 3.910 3.910 4.856 -0.946 RESID 124 (R): C 174.585 174.585 175.881 -1.296 RESID 124 (R): CA 55.658 55.658 55.002 0.656 RESID 124 (R): CB 31.791 31.791 32.572 -0.781 RESID 124 (R): H 7.808 7.808 8.060 -0.252 RESID 125 (F): N 118.241 118.241 119.785 -1.544 RESID 125 (F): HA 4.522 4.522 4.674 -0.152 RESID 125 (F): C 175.775 175.775 175.038 0.737 RESID 125 (F): CA 57.206 57.206 57.659 -0.453 RESID 125 (F): CB 41.560 41.560 40.665 0.895 RESID 125 (F): H 8.751 8.751 8.832 -0.081 RESID 126 (H): N 118.530 118.530 121.225 -2.695 RESID 126 (H): HA 5.353 5.353 5.314 0.039 RESID 126 (H): C 175.729 175.729 174.050 1.679 RESID 126 (H): CA 54.907 54.907 54.654 0.253 RESID 126 (H): CB 33.130 33.130 31.839 1.291 RESID 126 (H): H 8.361 8.361 9.064 -0.703 RESID 127 (E): N 131.788 131.788 127.825 3.963 RESID 127 (E): HA 3.882 3.882 4.329 -0.447 RESID 127 (E): C 174.793 174.793 175.322 -0.529 RESID 127 (E): CA 55.035 55.035 54.959 0.076 RESID 127 (E): CB 29.170 29.170 30.905 -1.736 RESID 127 (E): H 8.758 8.758 8.788 -0.030 RESID 128 (I): N 128.184 128.184 118.845 9.339 RESID 128 (I): HA 3.985 3.985 4.900 -0.915 RESID 128 (I): C 175.891 175.891 175.357 0.534 RESID 128 (I): CA 60.463 60.463 59.298 1.165 RESID 128 (I): CB 40.488 40.488 38.795 1.693 RESID 128 (I): H 8.703 8.703 8.723 -0.020 RESID 129 (A): N 132.539 132.539 130.493 2.046 RESID 129 (A): HA 3.678 3.678 3.914 -0.236 RESID 129 (A): C 177.344 177.344 177.659 -0.315 RESID 129 (A): CA 52.736 52.736 52.764 -0.028 RESID 129 (A): CB 16.845 16.845 16.804 0.041 RESID 129 (A): H 9.154 9.154 8.879 0.275 RESID 130 (G): N 102.343 102.343 103.683 -1.340 RESID 130 (G): C 173.476 173.476 173.904 -0.428 RESID 130 (G): CA 45.326 45.326 44.900 0.426 RESID 130 (G): H 8.300 8.300 8.407 -0.107 RESID 131 (R): N 119.821 119.821 121.723 -1.902 RESID 131 (R): HA 4.407 4.407 4.586 -0.179 RESID 131 (R): C 174.194 174.194 174.851 -0.657 RESID 131 (R): CA 53.757 53.757 53.711 0.046 RESID 131 (R): CB 32.641 32.641 31.630 1.011 RESID 131 (R): H 7.432 7.432 7.529 -0.097 RESID 132 (W): N 121.613 121.613 125.701 -4.088 RESID 132 (W): HA 4.660 4.660 4.842 -0.182 RESID 132 (W): C 177.066 177.066 176.531 0.535 RESID 132 (W): CA 58.036 58.036 57.426 0.610 RESID 132 (W): CB 30.384 30.384 30.671 -0.287 RESID 132 (W): H 8.792 8.792 8.737 0.055 RESID 133 (T): N 113.385 113.385 115.443 -2.058 RESID 133 (T): HA 5.672 5.672 5.153 0.519 RESID 133 (T): C 174.072 174.072 173.568 0.504 RESID 133 (T): CA 60.366 60.366 61.774 -1.408 RESID 133 (T): CB 74.228 74.228 72.705 1.523 RESID 133 (T): H 8.717 8.717 8.609 0.108 RESID 134 (G): N 106.120 106.120 108.658 -2.538 RESID 134 (G): C 171.492 171.492 171.145 0.347 RESID 134 (G): CA 44.672 44.672 45.675 -1.003 RESID 134 (G): H 7.801 7.801 8.583 -0.782 RESID 135 (Q): N 121.960 121.960 119.286 2.674 RESID 135 (Q): HA 5.323 5.323 4.657 0.666 RESID 135 (Q): C 174.127 174.127 173.879 0.248 RESID 135 (Q): CA 55.226 55.226 54.909 0.317 RESID 135 (Q): CB 31.852 31.852 31.438 0.414 RESID 135 (Q): H 6.666 6.666 8.394 -1.728 RESID 136 (C): N 127.144 127.144 120.643 6.501 RESID 136 (C): HA 4.392 4.392 4.941 -0.549 RESID 136 (C): C 174.515 174.515 176.278 -1.763 RESID 136 (C): CA 58.044 58.044 56.279 1.765 RESID 136 (C): CB 30.910 30.910 29.742 1.168 RESID 136 (C): H 9.059 9.059 8.932 0.127 RESID 137 (A): N 120.727 120.727 126.354 -5.627 RESID 137 (A): HA 4.046 4.046 4.220 -0.174 RESID 137 (A): C 180.471 180.471 179.360 1.111 RESID 137 (A): CA 55.263 55.263 55.075 0.188 RESID 137 (A): CB 18.824 18.824 18.749 0.075 RESID 137 (A): H 9.421 9.421 8.758 0.663 RESID 138 (N): N 118.029 118.029 117.678 0.351 RESID 138 (N): HA 4.350 4.350 4.380 -0.030 RESID 138 (N): C 177.697 177.697 177.451 0.246 RESID 138 (N): CA 55.929 55.929 56.371 -0.442 RESID 138 (N): CB 39.005 39.005 38.461 0.544 RESID 138 (N): H 8.402 8.402 8.419 -0.017 RESID 139 (C): N 124.099 124.099 116.358 7.741 RESID 139 (C): HA 3.806 3.806 4.585 -0.779 RESID 139 (C): C 176.922 176.922 176.411 0.511 RESID 139 (C): CA 63.337 63.337 59.791 3.546 RESID 139 (C): CB 29.362 29.362 25.986 3.376 RESID 139 (C): H 8.566 8.566 7.838 0.728 RESID 140 (W): N 121.992 121.992 123.817 -1.825 RESID 140 (W): HA 4.074 4.074 4.640 -0.566 RESID 140 (W): C 177.459 177.459 178.742 -1.283 RESID 140 (W): CA 58.734 58.734 59.038 -0.304 RESID 140 (W): CB 29.268 29.268 29.326 -0.058 RESID 140 (W): H 8.089 8.089 8.304 -0.215 RESID 141 (Q): N 119.840 119.840 116.243 3.597 RESID 141 (Q): HA 3.806 3.806 3.880 -0.074 RESID 141 (Q): C 176.723 176.723 178.662 -1.939 RESID 141 (Q): CA 57.206 57.206 57.999 -0.793 RESID 141 (Q): CB 28.640 28.640 27.689 0.951 RESID 141 (Q): H 7.890 7.890 8.729 -0.839 RESID 142 (R): N 120.052 120.052 118.286 1.766 RESID 142 (R): HA 3.972 3.972 4.203 -0.231 RESID 142 (R): C 177.244 177.244 176.915 0.329 RESID 142 (R): CA 57.270 57.270 57.586 -0.315 RESID 142 (R): CB 30.257 30.257 29.883 0.374 RESID 142 (R): H 7.801 7.801 7.641 0.160 RESID 143 (T): N 113.500 113.500 114.215 -0.715 RESID 143 (T): HA 4.037 4.037 4.398 -0.361 RESID 143 (T): C 174.825 174.825 174.215 0.610 RESID 143 (T): CA 62.851 62.851 62.196 0.655 RESID 143 (T): CB 69.717 69.717 69.125 0.592 RESID 143 (T): H 7.821 7.821 7.593 0.228 RESID 144 (R): N 122.846 122.846 122.337 0.509 RESID 144 (R): HA 4.005 4.005 4.365 -0.360 RESID 144 (R): C 176.534 176.534 175.810 0.724 RESID 144 (R): CA 56.504 56.504 54.365 2.139 RESID 144 (R): CB 30.320 30.320 29.940 0.380 RESID 144 (R): H 7.931 7.931 7.326 0.605 RESID 145 (Q): N 121.054 121.054 121.704 -0.650 RESID 145 (Q): HA 4.010 4.010 4.266 -0.256 RESID 145 (Q): C 176.146 176.146 176.917 -0.771 RESID 145 (Q): CA 56.057 56.057 55.332 0.725 RESID 145 (Q): CB 29.170 29.170 29.482 -0.312 RESID 145 (Q): H 8.177 8.177 8.470 -0.293 RESID 146 (R): N 121.748 121.748 124.018 -2.270 RESID 146 (R): HA 3.976 3.976 4.285 -0.309 RESID 146 (R): C 176.046 176.046 175.010 1.036 RESID 146 (R): CA 56.312 56.312 55.237 1.075 RESID 146 (R): CB 30.511 30.511 27.764 2.747 RESID 146 (R): H 8.197 8.197 8.611 -0.414 RESID 147 (N): N 119.204 119.204 118.284 0.920 RESID 147 (N): HA 4.451 4.451 4.783 -0.332 RESID 147 (N): C 175.207 175.207 174.575 0.632 RESID 147 (N): CA 53.247 53.247 52.389 0.858 RESID 147 (N): CB 38.558 38.558 40.322 -1.764 RESID 147 (N): H 8.313 8.313 7.795 0.518 RESID 148 (E): N 120.919 120.919 121.362 -0.443 RESID 148 (E): HA 4.087 4.087 4.176 -0.089 RESID 148 (E): C 176.534 176.534 176.915 -0.381 RESID 148 (E): CA 56.759 56.759 57.860 -1.101 RESID 148 (E): CB 30.128 30.128 29.935 0.193 RESID 148 (E): H 8.252 8.252 8.715 -0.463 RESID 149 (T): N 114.946 114.946 118.052 -3.106 RESID 149 (T): HA 4.052 4.052 4.324 -0.272 RESID 149 (T): C 174.203 174.203 174.071 0.132 RESID 149 (T): CA 62.066 62.066 62.961 -0.894 RESID 149 (T): CB 69.651 69.651 68.427 1.224 RESID 149 (T): H 8.033 8.033 7.704 0.329 RESID 150 (Q): N 123.810 123.810 123.832 -0.022 RESID 150 (Q): HA 4.151 4.151 4.532 -0.381 RESID 150 (Q): C 174.893 174.893 174.251 0.642 RESID 150 (Q): CA 55.801 55.801 55.773 0.028 RESID 150 (Q): CB 29.362 29.362 30.693 -1.331 RESID 150 (Q): H 8.231 8.231 8.560 -0.329 N HA C CA CB H RESID 79 (M): -1.771 -0.188 0.265 0.275 0.073 -0.710 RESID 80 (S): -6.152 -0.550 0.591 -1.008 0.415 -0.086 RESID 81 (R): -6.391 -0.097 0.895 1.661 0.782 -0.552 RESID 82 (S): -4.150 -0.405 0.616 0.570 0.364 -0.466 RESID 83 (V): -2.994 -0.090 0.619 -1.647 1.009 0.509 RESID 84 (Y): 1.099 -0.296 -0.219 -0.112 -0.192 0.577 RESID 85 (G): 0.792 ----- -0.488 0.620 ----- 1.288 RESID 86 (T): -1.176 -0.166 1.156 -0.219 -0.079 -0.229 RESID 87 (T): 1.674 -0.521 -0.642 -1.033 -0.383 -1.122 RESID 88 (L): 0.158 -0.694 0.633 -1.140 -0.268 -0.209 RESID 89 (E): 0.678 -0.143 0.204 -0.339 0.128 -0.353 RESID 90 (A): 1.249 -0.352 0.864 0.741 -0.818 -0.096 RESID 91 (I): -1.276 -0.313 0.178 0.094 0.719 -0.202 RESID 92 (T): -4.498 -0.496 0.551 -0.237 1.291 -0.610 RESID 93 (K): -1.774 -0.524 -0.083 -0.339 -1.997 -0.264 RESID 94 (K): 0.352 -0.344 -0.891 -0.191 0.049 0.015 RESID 95 (S): -7.486 -0.666 0.963 -1.963 0.058 -0.704 RESID 96 (L): 1.928 -0.268 0.263 -0.848 0.612 0.286 RESID 97 (Y): -2.029 -0.453 -1.244 -0.640 -1.124 -0.614 RESID 98 (D): -1.790 -0.041 -0.740 -0.851 0.018 -0.332 RESID 99 (L): -0.169 -0.245 -0.542 -0.905 2.593 -0.632 RESID 100 (S): ----- -0.295 -0.354 -0.370 -0.578 ----- RESID 101 (I): 2.713 -0.129 -0.850 -0.733 0.262 0.676 RESID 102 (R): 4.081 -0.671 -0.102 -0.017 -1.671 -0.909 RESID 103 (C): 3.881 -1.007 2.346 2.266 2.880 -0.340 RESID 104 (H): 2.619 -0.550 -0.425 1.772 0.530 0.094 RESID 105 (R): 4.991 -0.329 0.571 1.007 -2.110 0.164 RESID 106 (C): 0.156 -0.164 1.178 0.416 3.077 -0.253 RESID 107 (Q): 1.258 -0.015 -0.258 0.982 0.166 -0.829 RESID 108 (R): 2.324 -0.174 2.415 1.040 -1.089 0.737 RESID 109 (P): ----- -0.598 0.692 0.261 -1.146 ----- RESID 110 (L): 0.602 -0.472 0.876 0.052 1.686 0.248 RESID 111 (G): -0.592 ----- -0.877 -0.247 ----- 0.402 RESID 112 (P): ----- -0.593 1.065 1.413 -0.725 ----- RESID 113 (E): -2.015 -0.080 1.181 0.062 -0.204 -0.088 RESID 114 (E): 0.447 -0.279 0.789 -0.653 1.825 -1.339 RESID 115 (K): 0.513 -0.496 -1.879 1.259 0.595 -0.007 RESID 116 (Q): -2.213 -0.659 -0.326 -0.643 -0.926 0.018 RESID 117 (K): -1.612 -0.328 -1.221 0.861 -0.633 -0.300 RESID 118 (L): -2.571 -0.483 -0.179 0.959 -0.819 -1.793 RESID 119 (V): -2.495 0.226 4.341 -1.595 -0.106 -0.167 RESID 120 (D): 3.382 -0.208 -0.350 -0.968 -0.933 0.440 RESID 121 (E): -1.151 -0.329 -1.265 0.073 -1.616 -0.097 RESID 122 (K): 0.354 -0.208 -0.250 -0.217 -1.335 0.127 RESID 123 (K): -1.790 -0.260 -0.798 -1.575 -0.758 -0.145 RESID 124 (R): -0.856 -0.946 -1.296 0.656 -0.781 -0.252 RESID 125 (F): -1.544 -0.152 0.737 -0.453 0.895 -0.081 RESID 126 (H): -2.695 0.039 1.679 0.253 1.291 -0.703 RESID 127 (E): 3.963 -0.447 -0.529 0.076 -1.736 -0.030 RESID 128 (I): 9.339 -0.915 0.534 1.165 1.693 -0.020 RESID 129 (A): 2.046 -0.236 -0.315 -0.028 0.041 0.275 RESID 130 (G): -1.340 ----- -0.428 0.426 ----- -0.107 RESID 131 (R): -1.902 -0.179 -0.657 0.046 1.011 -0.097 RESID 132 (W): -4.088 -0.182 0.535 0.610 -0.287 0.055 RESID 133 (T): -2.058 0.519 0.504 -1.408 1.523 0.108 RESID 134 (G): -2.538 ----- 0.347 -1.003 ----- -0.782 RESID 135 (Q): 2.674 0.666 0.248 0.317 0.414 -1.728 RESID 136 (C): 6.501 -0.549 -1.763 1.765 1.168 0.127 RESID 137 (A): -5.627 -0.174 1.111 0.188 0.075 0.663 RESID 138 (N): 0.351 -0.030 0.246 -0.442 0.544 -0.017 RESID 139 (C): 7.741 -0.779 0.511 3.546 3.376 0.728 RESID 140 (W): -1.825 -0.566 -1.283 -0.304 -0.058 -0.215 RESID 141 (Q): 3.597 -0.074 -1.939 -0.793 0.951 -0.839 RESID 142 (R): 1.766 -0.231 0.329 -0.315 0.374 0.160 RESID 143 (T): -0.715 -0.361 0.610 0.655 0.592 0.228 RESID 144 (R): 0.509 -0.360 0.724 2.139 0.380 0.605 RESID 145 (Q): -0.650 -0.256 -0.771 0.725 -0.312 -0.293 RESID 146 (R): -2.270 -0.309 1.036 1.075 2.747 -0.414 RESID 147 (N): 0.920 -0.332 0.632 0.858 -1.764 0.518 RESID 148 (E): -0.443 -0.089 -0.381 -1.101 0.193 -0.463 RESID 149 (T): -3.106 -0.272 0.132 -0.894 1.224 0.329 RESID 150 (Q): -0.022 -0.381 0.642 0.028 -1.331 -0.329 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 69 Average Difference: 0.190 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 77 Average Difference: 0.300 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 73 Average Difference: -0.161 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 73 Average Difference: -0.095 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 69 Average Difference: -0.171 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 69 Average Difference: 0.151 +/- 0.554 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.732 -0.385 RESID 78 (H): C 175.140 175.140 173.731 1.409 RESID 78 (H): CA 56.358 56.358 55.576 0.782 RESID 78 (H): CB 30.889 30.889 32.330 -1.441 RESID 79 (M): N 122.047 122.047 117.299 4.748 RESID 79 (M): HA 4.344 4.344 4.604 -0.260 RESID 79 (M): C 175.632 175.632 175.132 0.500 RESID 79 (M): CA 55.001 55.001 55.985 -0.984 RESID 79 (M): CB 32.569 32.569 33.823 -1.254 RESID 79 (M): H 8.080 8.080 8.544 -0.464 RESID 80 (S): N 118.202 118.202 112.668 5.534 RESID 80 (S): HA 4.176 4.176 5.135 -0.959 RESID 80 (S): C 174.383 174.383 173.550 0.833 RESID 80 (S): CA 58.292 58.292 57.209 1.083 RESID 80 (S): CB 63.528 63.528 64.510 -0.982 RESID 80 (S): H 8.382 8.382 7.647 0.735 RESID 81 (R): N 121.228 121.228 126.397 -5.169 RESID 81 (R): HA 4.327 4.327 4.314 0.013 RESID 81 (R): C 175.037 175.037 174.225 0.812 RESID 81 (R): CA 56.631 56.631 54.817 1.814 RESID 81 (R): CB 33.641 33.641 32.466 1.175 RESID 81 (R): H 7.978 7.978 8.620 -0.642 RESID 82 (S): N 118.087 118.087 123.475 -5.388 RESID 82 (S): HA 5.417 5.417 5.625 -0.208 RESID 82 (S): C 174.388 174.388 173.925 0.463 RESID 82 (S): CA 57.461 57.461 56.999 0.462 RESID 82 (S): CB 64.295 64.295 63.221 1.074 RESID 82 (S): H 8.272 8.272 8.479 -0.207 RESID 83 (V): N 115.639 115.639 120.811 -5.172 RESID 83 (V): HA 4.662 4.662 4.674 -0.012 RESID 83 (V): C 174.683 174.683 173.815 0.868 RESID 83 (V): CA 58.077 58.077 59.724 -1.647 RESID 83 (V): CB 36.499 36.499 34.850 1.649 RESID 83 (V): H 8.765 8.765 8.720 0.045 RESID 84 (Y): N 119.744 119.744 118.308 1.436 RESID 84 (Y): HA 4.752 4.752 4.866 -0.114 RESID 84 (Y): C 178.164 178.164 178.258 -0.094 RESID 84 (Y): CA 58.228 58.228 58.498 -0.270 RESID 84 (Y): CB 38.941 38.941 39.408 -0.467 RESID 84 (Y): H 8.382 8.382 7.831 0.551 RESID 85 (G): N 110.032 110.032 109.710 0.322 RESID 85 (G): C 174.644 174.644 175.522 -0.878 RESID 85 (G): CA 48.393 48.393 48.164 0.229 RESID 85 (G): H 10.672 10.672 9.357 1.315 RESID 86 (T): N 111.381 111.381 117.447 -6.066 RESID 86 (T): HA 3.910 3.910 4.265 -0.355 RESID 86 (T): C 177.451 177.451 176.343 1.108 RESID 86 (T): CA 64.747 64.747 65.818 -1.071 RESID 86 (T): CB 68.016 68.016 68.432 -0.416 RESID 86 (T): H 8.074 8.074 8.276 -0.202 RESID 87 (T): N 120.650 120.650 119.538 1.112 RESID 87 (T): HA 3.831 3.831 4.227 -0.396 RESID 87 (T): C 175.137 175.137 175.800 -0.663 RESID 87 (T): CA 65.061 65.061 66.473 -1.412 RESID 87 (T): CB 68.510 68.510 68.692 -0.182 RESID 87 (T): H 6.919 6.919 8.104 -1.185 RESID 88 (L): N 123.348 123.348 122.825 0.523 RESID 88 (L): HA 3.223 3.223 3.667 -0.444 RESID 88 (L): C 179.473 179.473 178.799 0.674 RESID 88 (L): CA 57.525 57.525 58.573 -1.048 RESID 88 (L): CB 40.410 40.410 40.794 -0.384 RESID 88 (L): H 7.780 7.780 7.873 -0.093 RESID 89 (E): N 119.359 119.359 117.869 1.490 RESID 89 (E): HA 3.908 3.908 4.203 -0.295 RESID 89 (E): C 178.952 178.952 178.806 0.146 RESID 89 (E): CA 59.122 59.122 58.940 0.182 RESID 89 (E): CB 29.170 29.170 29.352 -0.182 RESID 89 (E): H 7.736 7.736 8.190 -0.454 RESID 90 (A): N 122.172 122.172 122.322 -0.150 RESID 90 (A): HA 3.882 3.882 4.256 -0.374 RESID 90 (A): C 180.416 180.416 179.440 0.976 RESID 90 (A): CA 54.652 54.652 54.834 -0.182 RESID 90 (A): CB 17.930 17.930 18.671 -0.741 RESID 90 (A): H 7.069 7.069 7.481 -0.412 RESID 91 (I): N 116.892 116.892 119.163 -2.271 RESID 91 (I): HA 3.537 3.537 3.767 -0.230 RESID 91 (I): C 178.374 178.374 178.419 -0.045 RESID 91 (I): CA 64.806 64.806 65.940 -1.134 RESID 91 (I): CB 39.261 39.261 38.252 1.009 RESID 91 (I): H 8.190 8.190 8.822 -0.632 RESID 92 (T): N 107.469 107.469 114.115 -6.646 RESID 92 (T): HA 3.857 3.857 4.356 -0.499 RESID 92 (T): C 175.415 175.415 175.270 0.145 RESID 92 (T): CA 62.826 62.826 64.608 -1.782 RESID 92 (T): CB 71.064 71.064 69.298 1.766 RESID 92 (T): H 7.500 7.500 8.198 -0.698 RESID 93 (K): N 116.931 116.931 114.810 2.121 RESID 93 (K): HA 3.588 3.588 4.145 -0.557 RESID 93 (K): C 174.891 174.891 175.004 -0.113 RESID 93 (K): CA 57.293 57.293 57.400 -0.107 RESID 93 (K): CB 28.848 28.848 30.819 -1.970 RESID 93 (K): H 7.602 7.602 7.623 -0.021 RESID 94 (K): N 118.742 118.742 118.766 -0.024 RESID 94 (K): HA 4.266 4.266 4.531 -0.265 RESID 94 (K): C 174.268 174.268 176.006 -1.738 RESID 94 (K): CA 54.077 54.077 54.488 -0.411 RESID 94 (K): CB 36.578 36.578 34.899 1.679 RESID 94 (K): H 7.541 7.541 7.582 -0.041 RESID 95 (S): N 112.229 112.229 120.823 -8.594 RESID 95 (S): HA 4.049 4.049 4.494 -0.445 RESID 95 (S): C 176.801 176.801 175.877 0.924 RESID 95 (S): CA 56.769 56.769 59.086 -2.317 RESID 95 (S): CB 63.965 63.965 63.642 0.323 RESID 95 (S): H 8.095 8.095 9.011 -0.916 RESID 96 (L): N 125.872 125.872 122.507 3.365 RESID 96 (L): HA 3.423 3.423 3.701 -0.278 RESID 96 (L): C 178.974 178.974 178.594 0.380 RESID 96 (L): CA 57.461 57.461 57.648 -0.187 RESID 96 (L): CB 41.943 41.943 41.115 0.828 RESID 96 (L): H 9.681 9.681 9.030 0.651 RESID 97 (Y): N 115.081 115.081 115.512 -0.431 RESID 97 (Y): HA 3.614 3.614 4.107 -0.493 RESID 97 (Y): C 175.808 175.808 178.161 -2.353 RESID 97 (Y): CA 60.300 60.300 61.673 -1.373 RESID 97 (Y): CB 37.153 37.153 37.854 -0.701 RESID 97 (Y): H 7.650 7.650 8.115 -0.465 RESID 98 (D): N 117.258 117.258 119.886 -2.628 RESID 98 (D): HA 4.368 4.368 4.606 -0.238 RESID 98 (D): C 176.124 176.124 176.753 -0.629 RESID 98 (D): CA 54.873 54.873 55.215 -0.342 RESID 98 (D): CB 41.861 41.861 42.059 -0.198 RESID 98 (D): H 7.391 7.391 7.704 -0.313 RESID 99 (L): N 122.018 122.018 122.768 -0.750 RESID 99 (L): HA 3.945 3.945 4.287 -0.342 RESID 99 (L): C 175.802 175.802 175.298 0.504 RESID 99 (L): CA 54.285 54.285 55.367 -1.082 RESID 99 (L): CB 43.953 43.953 42.701 1.252 RESID 99 (L): H 6.973 6.973 7.975 -1.002 RESID 100 (S): HA 4.221 4.221 4.375 -0.154 RESID 100 (S): C 173.633 173.633 173.871 -0.238 RESID 100 (S): CA 57.334 57.334 57.765 -0.431 RESID 100 (S): CB 61.954 61.954 62.411 -0.458 RESID 101 (I): N 128.955 128.955 126.739 2.216 RESID 101 (I): HA 4.304 4.304 4.819 -0.515 RESID 101 (I): C 174.538 174.538 175.753 -1.215 RESID 101 (I): CA 59.633 59.633 60.115 -0.482 RESID 101 (I): CB 40.729 40.729 39.432 1.297 RESID 101 (I): H 8.450 8.450 7.688 0.762 RESID 102 (R): N 124.504 124.504 125.933 -1.429 RESID 102 (R): HA 4.765 4.765 5.083 -0.318 RESID 102 (R): C 175.580 175.580 174.966 0.614 RESID 102 (R): CA 54.013 54.013 54.425 -0.412 RESID 102 (R): CB 32.938 32.938 32.742 0.196 RESID 102 (R): H 7.650 7.650 8.591 -0.941 RESID 103 (C): N 123.039 123.039 119.488 3.551 RESID 103 (C): HA 4.330 4.330 5.125 -0.795 RESID 103 (C): C 178.309 178.309 176.781 1.528 RESID 103 (C): CA 58.611 58.611 57.255 1.356 RESID 103 (C): CB 30.803 30.803 27.529 3.274 RESID 103 (C): H 8.505 8.505 8.600 -0.095 RESID 104 (H): N 128.205 128.205 127.958 0.247 RESID 104 (H): HA 3.988 3.988 4.237 -0.249 RESID 104 (H): C 174.578 174.578 176.378 -1.800 RESID 104 (H): CA 58.611 58.611 59.529 -0.918 RESID 104 (H): CB 29.409 29.409 29.830 -0.421 RESID 104 (H): H 8.687 8.687 9.291 -0.604 RESID 105 (R): N 122.904 122.904 117.776 5.128 RESID 105 (R): HA 4.074 4.074 4.422 -0.348 RESID 105 (R): C 177.144 177.144 176.407 0.737 RESID 105 (R): CA 57.927 57.927 57.490 0.437 RESID 105 (R): CB 30.044 30.044 31.514 -1.470 RESID 105 (R): H 8.313 8.313 7.926 0.387 RESID 106 (C): N 117.302 117.302 116.617 0.685 RESID 106 (C): HA 4.611 4.611 4.782 -0.171 RESID 106 (C): C 176.169 176.169 174.819 1.350 RESID 106 (C): CA 59.123 59.123 59.026 0.097 RESID 106 (C): CB 31.987 31.987 29.665 2.322 RESID 106 (C): H 7.774 7.774 7.656 0.118 RESID 107 (Q): N 114.676 114.676 114.569 0.107 RESID 107 (Q): HA 3.972 3.972 3.991 -0.019 RESID 107 (Q): C 174.214 174.214 174.677 -0.463 RESID 107 (Q): CA 58.012 58.012 57.172 0.840 RESID 107 (Q): CB 25.775 25.775 25.775 0.000 RESID 107 (Q): H 7.445 7.445 8.643 -1.198 RESID 108 (R): N 123.216 123.216 119.637 3.579 RESID 108 (R): HA 4.418 4.418 4.766 -0.348 RESID 108 (R): C 176.328 176.328 174.159 2.169 RESID 108 (R): CA 55.812 55.812 53.582 2.230 RESID 108 (R): CB 29.930 29.930 30.816 -0.886 RESID 108 (R): H 8.198 8.198 7.962 0.236 RESID 109 (P): HA 4.328 4.328 4.790 -0.462 RESID 109 (P): C 177.207 177.207 176.694 0.513 RESID 109 (P): CA 62.890 62.890 62.581 0.309 RESID 109 (P): CB 31.342 31.342 32.113 -0.771 RESID 110 (L): N 125.120 125.120 125.683 -0.563 RESID 110 (L): HA 4.202 4.202 4.333 -0.131 RESID 110 (L): C 178.519 178.519 177.987 0.532 RESID 110 (L): CA 55.226 55.226 55.943 -0.717 RESID 110 (L): CB 42.773 42.773 42.030 0.743 RESID 110 (L): H 8.970 8.970 8.320 0.650 RESID 111 (G): N 110.726 110.726 110.477 0.249 RESID 111 (G): C 172.771 172.771 173.601 -0.830 RESID 111 (G): CA 44.093 44.093 43.675 0.417 RESID 111 (G): H 9.243 9.243 9.048 0.195 RESID 112 (P): HA 3.910 3.910 4.215 -0.305 RESID 112 (P): C 179.071 179.071 178.901 0.170 RESID 112 (P): CA 65.955 65.955 65.822 0.133 RESID 112 (P): CB 31.405 31.405 31.793 -0.388 RESID 113 (E): N 117.470 117.470 119.112 -1.642 RESID 113 (E): HA 3.933 3.933 4.138 -0.205 RESID 113 (E): C 179.695 179.695 179.211 0.484 RESID 113 (E): CA 59.633 59.633 60.251 -0.618 RESID 113 (E): CB 27.957 27.957 28.677 -0.720 RESID 113 (E): H 8.895 8.895 8.987 -0.092 RESID 114 (E): N 120.592 120.592 118.604 1.988 RESID 114 (E): HA 3.831 3.831 4.083 -0.252 RESID 114 (E): C 179.784 179.784 179.054 0.730 RESID 114 (E): CA 59.058 59.058 59.248 -0.190 RESID 114 (E): CB 31.022 31.022 29.329 1.693 RESID 114 (E): H 7.404 7.404 8.563 -1.159 RESID 115 (K): N 119.050 119.050 119.902 -0.852 RESID 115 (K): HA 3.754 3.754 4.039 -0.285 RESID 115 (K): C 177.260 177.260 179.272 -2.012 RESID 115 (K): CA 60.591 60.591 59.469 1.122 RESID 115 (K): CB 32.747 32.747 32.278 0.469 RESID 115 (K): H 7.787 7.787 8.303 -0.516 RESID 116 (Q): N 116.815 116.815 118.480 -1.665 RESID 116 (Q): HA 3.652 3.652 4.105 -0.453 RESID 116 (Q): C 177.326 177.326 178.561 -1.235 RESID 116 (Q): CA 57.750 57.750 59.087 -1.337 RESID 116 (Q): CB 28.325 28.325 28.360 -0.035 RESID 116 (Q): H 7.999 7.999 8.553 -0.554 RESID 117 (K): N 119.290 119.290 119.498 -0.208 RESID 117 (K): HA 3.966 3.966 4.266 -0.300 RESID 117 (K): C 178.407 178.407 179.258 -0.851 RESID 117 (K): CA 59.059 59.059 58.333 0.726 RESID 117 (K): CB 32.020 32.020 32.260 -0.240 RESID 117 (K): H 7.745 7.745 8.078 -0.333 RESID 118 (L): N 117.143 117.143 119.954 -2.811 RESID 118 (L): HA 3.639 3.639 4.115 -0.476 RESID 118 (L): C 178.387 178.387 178.754 -0.367 RESID 118 (L): CA 58.993 58.993 57.783 1.210 RESID 118 (L): CB 40.814 40.814 41.792 -0.978 RESID 118 (L): H 6.946 6.946 7.675 -0.729 RESID 119 (V): N 117.817 117.817 120.106 -2.289 RESID 119 (V): HA 3.933 3.933 3.660 0.273 RESID 119 (V): C 181.923 181.923 178.785 3.138 RESID 119 (V): CA 65.189 65.189 66.742 -1.553 RESID 119 (V): CB 31.533 31.533 31.498 0.035 RESID 119 (V): H 7.226 7.226 8.577 -1.351 RESID 120 (D): N 124.253 124.253 121.854 2.399 RESID 120 (D): HA 4.138 4.138 4.380 -0.242 RESID 120 (D): C 178.176 178.176 177.662 0.514 RESID 120 (D): CA 57.525 57.525 57.590 -0.064 RESID 120 (D): CB 40.155 40.155 40.926 -0.771 RESID 120 (D): H 9.072 9.072 8.679 0.393 RESID 121 (E): N 116.083 116.083 116.706 -0.623 RESID 121 (E): HA 4.138 4.138 4.422 -0.284 RESID 121 (E): C 174.770 174.770 175.631 -0.861 RESID 121 (E): CA 55.919 55.919 55.956 -0.037 RESID 121 (E): CB 29.110 29.110 29.853 -0.743 RESID 121 (E): H 7.890 7.890 7.995 -0.105 RESID 122 (K): N 116.507 116.507 115.213 1.294 RESID 122 (K): HA 3.857 3.857 3.987 -0.130 RESID 122 (K): C 175.338 175.338 176.191 -0.853 RESID 122 (K): CA 56.862 56.862 56.867 -0.005 RESID 122 (K): CB 28.704 28.704 29.551 -0.847 RESID 122 (K): H 7.773 7.773 7.682 0.091 RESID 123 (K): N 117.470 117.470 119.426 -1.956 RESID 123 (K): HA 4.343 4.343 4.054 0.289 RESID 123 (K): C 175.043 175.043 175.952 -0.909 RESID 123 (K): CA 53.438 53.438 56.432 -2.994 RESID 123 (K): CB 33.321 33.321 33.350 -0.029 RESID 123 (K): H 8.313 8.313 8.175 0.138 RESID 124 (R): N 117.335 117.335 121.174 -3.839 RESID 124 (R): HA 3.910 3.910 4.457 -0.547 RESID 124 (R): C 174.585 174.585 175.748 -1.163 RESID 124 (R): CA 55.658 55.658 55.486 0.172 RESID 124 (R): CB 31.791 31.791 31.067 0.724 RESID 124 (R): H 7.808 7.808 7.972 -0.164 RESID 125 (F): N 118.241 118.241 120.862 -2.621 RESID 125 (F): HA 4.522 4.522 4.760 -0.238 RESID 125 (F): C 175.775 175.775 174.925 0.850 RESID 125 (F): CA 57.206 57.206 57.113 0.093 RESID 125 (F): CB 41.560 41.560 41.699 -0.139 RESID 125 (F): H 8.751 8.751 8.660 0.091 RESID 126 (H): N 118.530 118.530 120.140 -1.610 RESID 126 (H): HA 5.353 5.353 5.421 -0.068 RESID 126 (H): C 175.729 175.729 173.992 1.737 RESID 126 (H): CA 54.907 54.907 54.341 0.566 RESID 126 (H): CB 33.130 33.130 33.424 -0.294 RESID 126 (H): H 8.361 8.361 9.269 -0.908 RESID 127 (E): N 131.788 131.788 128.340 3.448 RESID 127 (E): HA 3.882 3.882 4.158 -0.276 RESID 127 (E): C 174.793 174.793 175.288 -0.495 RESID 127 (E): CA 55.035 55.035 54.934 0.101 RESID 127 (E): CB 29.170 29.170 29.671 -0.500 RESID 127 (E): H 8.758 8.758 8.655 0.103 RESID 128 (I): N 128.184 128.184 119.669 8.515 RESID 128 (I): HA 3.985 3.985 5.165 -1.180 RESID 128 (I): C 175.891 175.891 175.487 0.404 RESID 128 (I): CA 60.463 60.463 59.279 1.184 RESID 128 (I): CB 40.488 40.488 41.187 -0.699 RESID 128 (I): H 8.703 8.703 8.763 -0.060 RESID 129 (A): N 132.539 132.539 128.460 4.079 RESID 129 (A): HA 3.678 3.678 3.897 -0.220 RESID 129 (A): C 177.344 177.344 177.516 -0.172 RESID 129 (A): CA 52.736 52.736 52.969 -0.233 RESID 129 (A): CB 16.845 16.845 17.067 -0.222 RESID 129 (A): H 9.154 9.154 8.912 0.242 RESID 130 (G): N 102.343 102.343 104.602 -2.259 RESID 130 (G): C 173.476 173.476 174.360 -0.884 RESID 130 (G): CA 45.326 45.326 44.928 0.398 RESID 130 (G): H 8.300 8.300 8.826 -0.526 RESID 131 (R): N 119.821 119.821 119.276 0.545 RESID 131 (R): HA 4.407 4.407 4.570 -0.163 RESID 131 (R): C 174.194 174.194 174.451 -0.257 RESID 131 (R): CA 53.757 53.757 54.307 -0.550 RESID 131 (R): CB 32.641 32.641 34.018 -1.377 RESID 131 (R): H 7.432 7.432 7.691 -0.259 RESID 132 (W): N 121.613 121.613 120.446 1.167 RESID 132 (W): HA 4.660 4.660 5.314 -0.654 RESID 132 (W): C 177.066 177.066 176.692 0.374 RESID 132 (W): CA 58.036 58.036 56.743 1.293 RESID 132 (W): CB 30.384 30.384 30.808 -0.424 RESID 132 (W): H 8.792 8.792 8.911 -0.119 RESID 133 (T): N 113.385 113.385 115.532 -2.147 RESID 133 (T): HA 5.672 5.672 5.165 0.507 RESID 133 (T): C 174.072 174.072 173.423 0.649 RESID 133 (T): CA 60.366 60.366 61.608 -1.242 RESID 133 (T): CB 74.228 74.228 72.049 2.179 RESID 133 (T): H 8.717 8.717 9.010 -0.293 RESID 134 (G): N 106.120 106.120 109.620 -3.500 RESID 134 (G): C 171.492 171.492 171.209 0.283 RESID 134 (G): CA 44.672 44.672 44.777 -0.105 RESID 134 (G): H 7.801 7.801 8.782 -0.981 RESID 135 (Q): N 121.960 121.960 118.971 2.989 RESID 135 (Q): HA 5.323 5.323 4.712 0.611 RESID 135 (Q): C 174.127 174.127 174.980 -0.853 RESID 135 (Q): CA 55.226 55.226 53.701 1.525 RESID 135 (Q): CB 31.852 31.852 31.372 0.480 RESID 135 (Q): H 6.666 6.666 8.153 -1.487 RESID 136 (C): N 127.144 127.144 121.948 5.196 RESID 136 (C): HA 4.392 4.392 4.664 -0.272 RESID 136 (C): C 174.515 174.515 176.195 -1.680 RESID 136 (C): CA 58.044 58.044 56.765 1.279 RESID 136 (C): CB 30.910 30.910 29.851 1.059 RESID 136 (C): H 9.059 9.059 8.237 0.822 RESID 137 (A): N 120.727 120.727 125.434 -4.707 RESID 137 (A): HA 4.046 4.046 4.278 -0.232 RESID 137 (A): C 180.471 180.471 179.751 0.720 RESID 137 (A): CA 55.263 55.263 55.167 0.096 RESID 137 (A): CB 18.824 18.824 19.086 -0.262 RESID 137 (A): H 9.421 9.421 8.534 0.887 RESID 138 (N): N 118.029 118.029 117.488 0.541 RESID 138 (N): HA 4.350 4.350 4.360 -0.010 RESID 138 (N): C 177.697 177.697 177.094 0.603 RESID 138 (N): CA 55.929 55.929 56.556 -0.627 RESID 138 (N): CB 39.005 39.005 38.451 0.554 RESID 138 (N): H 8.402 8.402 8.436 -0.034 RESID 139 (C): N 124.099 124.099 118.220 5.879 RESID 139 (C): HA 3.806 3.806 4.480 -0.674 RESID 139 (C): C 176.922 176.922 176.845 0.077 RESID 139 (C): CA 63.337 63.337 62.554 0.783 RESID 139 (C): CB 29.362 29.362 26.253 3.109 RESID 139 (C): H 8.566 8.566 7.743 0.823 RESID 140 (W): N 121.992 121.992 122.269 -0.277 RESID 140 (W): HA 4.074 4.074 4.311 -0.237 RESID 140 (W): C 177.459 177.459 178.095 -0.636 RESID 140 (W): CA 58.734 58.734 60.442 -1.708 RESID 140 (W): CB 29.268 29.268 29.020 0.247 RESID 140 (W): H 8.089 8.089 8.584 -0.495 RESID 141 (Q): N 119.840 119.840 115.882 3.958 RESID 141 (Q): HA 3.806 3.806 4.025 -0.219 RESID 141 (Q): C 176.723 176.723 178.081 -1.358 RESID 141 (Q): CA 57.206 57.206 57.595 -0.389 RESID 141 (Q): CB 28.640 28.640 28.195 0.445 RESID 141 (Q): H 7.890 7.890 7.956 -0.066 RESID 142 (R): N 120.052 120.052 116.674 3.378 RESID 142 (R): HA 3.972 3.972 4.199 -0.227 RESID 142 (R): C 177.244 177.244 177.295 -0.051 RESID 142 (R): CA 57.270 57.270 58.197 -0.926 RESID 142 (R): CB 30.257 30.257 30.199 0.058 RESID 142 (R): H 7.801 7.801 7.471 0.330 RESID 143 (T): N 113.500 113.500 113.021 0.479 RESID 143 (T): HA 4.037 4.037 4.410 -0.373 RESID 143 (T): C 174.825 174.825 174.876 -0.051 RESID 143 (T): CA 62.851 62.851 63.388 -0.537 RESID 143 (T): CB 69.717 69.717 69.748 -0.031 RESID 143 (T): H 7.821 7.821 7.662 0.159 RESID 144 (R): N 122.846 122.846 122.159 0.687 RESID 144 (R): HA 4.005 4.005 4.540 -0.535 RESID 144 (R): C 176.534 176.534 174.548 1.986 RESID 144 (R): CA 56.504 56.504 54.459 2.045 RESID 144 (R): CB 30.320 30.320 30.189 0.131 RESID 144 (R): H 7.931 7.931 7.383 0.548 RESID 145 (Q): N 121.054 121.054 121.636 -0.582 RESID 145 (Q): HA 4.010 4.010 4.256 -0.246 RESID 145 (Q): C 176.146 176.146 176.433 -0.287 RESID 145 (Q): CA 56.057 56.057 55.357 0.700 RESID 145 (Q): CB 29.170 29.170 29.497 -0.327 RESID 145 (Q): H 8.177 8.177 8.217 -0.040 RESID 146 (R): N 121.748 121.748 120.730 1.018 RESID 146 (R): HA 3.976 3.976 4.154 -0.178 RESID 146 (R): C 176.046 176.046 175.886 0.160 RESID 146 (R): CA 56.312 56.312 56.452 -0.140 RESID 146 (R): CB 30.511 30.511 30.106 0.405 RESID 146 (R): H 8.197 8.197 8.451 -0.254 RESID 147 (N): N 119.204 119.204 123.259 -4.055 RESID 147 (N): HA 4.451 4.451 4.623 -0.172 RESID 147 (N): C 175.207 175.207 174.958 0.249 RESID 147 (N): CA 53.247 53.247 53.061 0.186 RESID 147 (N): CB 38.558 38.558 39.568 -1.010 RESID 147 (N): H 8.313 8.313 8.492 -0.179 RESID 148 (E): N 120.919 120.919 126.417 -5.498 RESID 148 (E): HA 4.087 4.087 4.260 -0.173 RESID 148 (E): C 176.534 176.534 175.752 0.782 RESID 148 (E): CA 56.759 56.759 56.407 0.352 RESID 148 (E): CB 30.128 30.128 29.248 0.880 RESID 148 (E): H 8.252 8.252 8.682 -0.430 RESID 149 (T): N 114.946 114.946 121.321 -6.375 RESID 149 (T): HA 4.052 4.052 4.562 -0.510 RESID 149 (T): C 174.203 174.203 174.120 0.083 RESID 149 (T): CA 62.066 62.066 62.136 -0.070 RESID 149 (T): CB 69.651 69.651 69.607 0.044 RESID 149 (T): H 8.033 8.033 7.957 0.076 RESID 150 (Q): N 123.810 123.810 122.376 1.434 RESID 150 (Q): HA 4.151 4.151 4.540 -0.389 RESID 150 (Q): C 174.893 174.893 175.178 -0.285 RESID 150 (Q): CA 55.801 55.801 55.500 0.301 RESID 150 (Q): CB 29.362 29.362 31.082 -1.720 RESID 150 (Q): H 8.231 8.231 8.558 -0.327 N HA C CA CB H RESID 79 (M): 4.748 -0.260 0.500 -0.984 -1.254 -0.464 RESID 80 (S): 5.534 -0.959 0.833 1.083 -0.982 0.735 RESID 81 (R): -5.169 0.013 0.812 1.814 1.175 -0.642 RESID 82 (S): -5.388 -0.208 0.463 0.462 1.074 -0.207 RESID 83 (V): -5.172 -0.012 0.868 -1.647 1.649 0.045 RESID 84 (Y): 1.436 -0.114 -0.094 -0.270 -0.467 0.551 RESID 85 (G): 0.322 ----- -0.878 0.229 ----- 1.315 RESID 86 (T): -6.066 -0.355 1.108 -1.071 -0.416 -0.202 RESID 87 (T): 1.112 -0.396 -0.663 -1.412 -0.182 -1.185 RESID 88 (L): 0.523 -0.444 0.674 -1.048 -0.384 -0.093 RESID 89 (E): 1.490 -0.295 0.146 0.182 -0.182 -0.454 RESID 90 (A): -0.150 -0.374 0.976 -0.182 -0.741 -0.412 RESID 91 (I): -2.271 -0.230 -0.045 -1.134 1.009 -0.632 RESID 92 (T): -6.646 -0.499 0.145 -1.782 1.766 -0.698 RESID 93 (K): 2.121 -0.557 -0.113 -0.107 -1.970 -0.021 RESID 94 (K): -0.024 -0.265 -1.738 -0.411 1.679 -0.041 RESID 95 (S): -8.594 -0.445 0.924 -2.317 0.323 -0.916 RESID 96 (L): 3.365 -0.278 0.380 -0.187 0.828 0.651 RESID 97 (Y): -0.431 -0.493 -2.353 -1.373 -0.701 -0.465 RESID 98 (D): -2.628 -0.238 -0.629 -0.342 -0.198 -0.313 RESID 99 (L): -0.750 -0.342 0.504 -1.082 1.252 -1.002 RESID 100 (S): ----- -0.154 -0.238 -0.431 -0.458 ----- RESID 101 (I): 2.216 -0.515 -1.215 -0.482 1.297 0.762 RESID 102 (R): -1.429 -0.318 0.614 -0.412 0.196 -0.941 RESID 103 (C): 3.551 -0.795 1.528 1.356 3.274 -0.095 RESID 104 (H): 0.247 -0.249 -1.800 -0.918 -0.421 -0.604 RESID 105 (R): 5.128 -0.348 0.737 0.437 -1.470 0.387 RESID 106 (C): 0.685 -0.171 1.350 0.097 2.322 0.118 RESID 107 (Q): 0.107 -0.019 -0.463 0.840 0.000 -1.198 RESID 108 (R): 3.579 -0.348 2.169 2.230 -0.886 0.236 RESID 109 (P): ----- -0.462 0.513 0.309 -0.771 ----- RESID 110 (L): -0.563 -0.131 0.532 -0.717 0.743 0.650 RESID 111 (G): 0.249 ----- -0.830 0.417 ----- 0.195 RESID 112 (P): ----- -0.305 0.170 0.133 -0.388 ----- RESID 113 (E): -1.642 -0.205 0.484 -0.618 -0.720 -0.092 RESID 114 (E): 1.988 -0.252 0.730 -0.190 1.693 -1.159 RESID 115 (K): -0.852 -0.285 -2.012 1.122 0.469 -0.516 RESID 116 (Q): -1.665 -0.453 -1.235 -1.337 -0.035 -0.554 RESID 117 (K): -0.208 -0.300 -0.851 0.726 -0.240 -0.333 RESID 118 (L): -2.811 -0.476 -0.367 1.210 -0.978 -0.729 RESID 119 (V): -2.289 0.273 3.138 -1.553 0.035 -1.351 RESID 120 (D): 2.399 -0.242 0.514 -0.064 -0.771 0.393 RESID 121 (E): -0.623 -0.284 -0.861 -0.037 -0.743 -0.105 RESID 122 (K): 1.294 -0.130 -0.853 -0.005 -0.847 0.091 RESID 123 (K): -1.956 0.289 -0.909 -2.994 -0.029 0.138 RESID 124 (R): -3.839 -0.547 -1.163 0.172 0.724 -0.164 RESID 125 (F): -2.621 -0.238 0.850 0.093 -0.139 0.091 RESID 126 (H): -1.610 -0.068 1.737 0.566 -0.294 -0.908 RESID 127 (E): 3.448 -0.276 -0.495 0.101 -0.500 0.103 RESID 128 (I): 8.515 -1.180 0.404 1.184 -0.699 -0.060 RESID 129 (A): 4.079 -0.220 -0.172 -0.233 -0.222 0.242 RESID 130 (G): -2.259 ----- -0.884 0.398 ----- -0.526 RESID 131 (R): 0.545 -0.163 -0.257 -0.550 -1.377 -0.259 RESID 132 (W): 1.167 -0.654 0.374 1.293 -0.424 -0.119 RESID 133 (T): -2.147 0.507 0.649 -1.242 2.179 -0.293 RESID 134 (G): -3.500 ----- 0.283 -0.105 ----- -0.981 RESID 135 (Q): 2.989 0.611 -0.853 1.525 0.480 -1.487 RESID 136 (C): 5.196 -0.272 -1.680 1.279 1.059 0.822 RESID 137 (A): -4.707 -0.232 0.720 0.096 -0.262 0.887 RESID 138 (N): 0.541 -0.010 0.603 -0.627 0.554 -0.034 RESID 139 (C): 5.879 -0.674 0.077 0.783 3.109 0.823 RESID 140 (W): -0.277 -0.237 -0.636 -1.708 0.247 -0.495 RESID 141 (Q): 3.958 -0.219 -1.358 -0.389 0.445 -0.066 RESID 142 (R): 3.378 -0.227 -0.051 -0.926 0.058 0.330 RESID 143 (T): 0.479 -0.373 -0.051 -0.537 -0.031 0.159 RESID 144 (R): 0.687 -0.535 1.986 2.045 0.131 0.548 RESID 145 (Q): -0.582 -0.246 -0.287 0.700 -0.327 -0.040 RESID 146 (R): 1.018 -0.178 0.160 -0.140 0.405 -0.254 RESID 147 (N): -4.055 -0.172 0.249 0.186 -1.010 -0.179 RESID 148 (E): -5.498 -0.173 0.782 0.352 0.880 -0.430 RESID 149 (T): -6.375 -0.510 0.083 -0.070 0.044 0.076 RESID 150 (Q): 1.434 -0.389 -0.285 0.301 -1.720 -0.327 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 69 Average Difference: 0.136 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 77 Average Difference: 0.283 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 73 Average Difference: -0.067 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 73 Average Difference: 0.098 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 69 Average Difference: -0.093 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 69 Average Difference: 0.170 +/- 0.580 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.568 -0.221 RESID 78 (H): C 175.140 175.140 175.292 -0.152 RESID 78 (H): CA 56.358 56.358 54.233 2.125 RESID 78 (H): CB 30.889 30.889 31.058 -0.169 RESID 79 (M): N 122.047 122.047 122.148 -0.101 RESID 79 (M): HA 4.344 4.344 4.375 -0.031 RESID 79 (M): C 175.632 175.632 175.404 0.228 RESID 79 (M): CA 55.001 55.001 54.745 0.256 RESID 79 (M): CB 32.569 32.569 29.848 2.721 RESID 79 (M): H 8.080 8.080 8.749 -0.669 RESID 80 (S): N 118.202 118.202 117.728 0.474 RESID 80 (S): HA 4.176 4.176 5.477 -1.301 RESID 80 (S): C 174.383 174.383 173.466 0.917 RESID 80 (S): CA 58.292 58.292 58.041 0.251 RESID 80 (S): CB 63.528 63.528 64.966 -1.438 RESID 80 (S): H 8.382 8.382 8.578 -0.196 RESID 81 (R): N 121.228 121.228 125.680 -4.452 RESID 81 (R): HA 4.327 4.327 4.493 -0.166 RESID 81 (R): C 175.037 175.037 174.731 0.306 RESID 81 (R): CA 56.631 56.631 54.802 1.829 RESID 81 (R): CB 33.641 33.641 33.566 0.075 RESID 81 (R): H 7.978 7.978 8.962 -0.984 RESID 82 (S): N 118.087 118.087 121.858 -3.771 RESID 82 (S): HA 5.417 5.417 5.348 0.069 RESID 82 (S): C 174.388 174.388 173.748 0.640 RESID 82 (S): CA 57.461 57.461 57.710 -0.249 RESID 82 (S): CB 64.295 64.295 63.285 1.010 RESID 82 (S): H 8.272 8.272 8.534 -0.262 RESID 83 (V): N 115.639 115.639 124.175 -8.536 RESID 83 (V): HA 4.662 4.662 4.320 0.342 RESID 83 (V): C 174.683 174.683 174.406 0.277 RESID 83 (V): CA 58.077 58.077 60.038 -1.962 RESID 83 (V): CB 36.499 36.499 35.455 1.044 RESID 83 (V): H 8.765 8.765 9.077 -0.312 RESID 84 (Y): N 119.744 119.744 119.714 0.030 RESID 84 (Y): HA 4.752 4.752 4.673 0.079 RESID 84 (Y): C 178.164 178.164 177.745 0.419 RESID 84 (Y): CA 58.228 58.228 59.098 -0.870 RESID 84 (Y): CB 38.941 38.941 39.108 -0.167 RESID 84 (Y): H 8.382 8.382 8.358 0.024 RESID 85 (G): N 110.032 110.032 109.627 0.405 RESID 85 (G): C 174.644 174.644 175.533 -0.889 RESID 85 (G): CA 48.393 48.393 47.388 1.005 RESID 85 (G): H 10.672 10.672 9.332 1.340 RESID 86 (T): N 111.381 111.381 115.290 -3.909 RESID 86 (T): HA 3.910 3.910 4.410 -0.500 RESID 86 (T): C 177.451 177.451 176.133 1.318 RESID 86 (T): CA 64.747 64.747 65.552 -0.805 RESID 86 (T): CB 68.016 68.016 68.202 -0.186 RESID 86 (T): H 8.074 8.074 8.435 -0.361 RESID 87 (T): N 120.650 120.650 119.440 1.210 RESID 87 (T): HA 3.831 3.831 4.220 -0.389 RESID 87 (T): C 175.137 175.137 175.562 -0.425 RESID 87 (T): CA 65.061 65.061 66.391 -1.330 RESID 87 (T): CB 68.510 68.510 68.650 -0.140 RESID 87 (T): H 6.919 6.919 7.754 -0.835 RESID 88 (L): N 123.348 123.348 122.387 0.961 RESID 88 (L): HA 3.223 3.223 3.804 -0.581 RESID 88 (L): C 179.473 179.473 179.140 0.333 RESID 88 (L): CA 57.525 57.525 57.735 -0.210 RESID 88 (L): CB 40.410 40.410 40.975 -0.565 RESID 88 (L): H 7.780 7.780 7.962 -0.182 RESID 89 (E): N 119.359 119.359 118.179 1.180 RESID 89 (E): HA 3.908 3.908 4.211 -0.303 RESID 89 (E): C 178.952 178.952 178.596 0.356 RESID 89 (E): CA 59.122 59.122 59.083 0.039 RESID 89 (E): CB 29.170 29.170 29.267 -0.097 RESID 89 (E): H 7.736 7.736 8.093 -0.357 RESID 90 (A): N 122.172 122.172 121.610 0.562 RESID 90 (A): HA 3.882 3.882 4.230 -0.348 RESID 90 (A): C 180.416 180.416 179.126 1.290 RESID 90 (A): CA 54.652 54.652 54.184 0.468 RESID 90 (A): CB 17.930 17.930 18.752 -0.822 RESID 90 (A): H 7.069 7.069 7.253 -0.184 RESID 91 (I): N 116.892 116.892 118.028 -1.136 RESID 91 (I): HA 3.537 3.537 3.765 -0.228 RESID 91 (I): C 178.374 178.374 178.169 0.205 RESID 91 (I): CA 64.806 64.806 64.788 0.018 RESID 91 (I): CB 39.261 39.261 38.158 1.103 RESID 91 (I): H 8.190 8.190 8.493 -0.303 RESID 92 (T): N 107.469 107.469 113.386 -5.917 RESID 92 (T): HA 3.857 3.857 4.115 -0.258 RESID 92 (T): C 175.415 175.415 174.881 0.534 RESID 92 (T): CA 62.826 62.826 64.645 -1.819 RESID 92 (T): CB 71.064 71.064 68.965 2.099 RESID 92 (T): H 7.500 7.500 7.760 -0.260 RESID 93 (K): N 116.931 116.931 114.361 2.570 RESID 93 (K): HA 3.588 3.588 4.059 -0.471 RESID 93 (K): C 174.891 174.891 174.852 0.039 RESID 93 (K): CA 57.293 57.293 57.517 -0.224 RESID 93 (K): CB 28.848 28.848 30.950 -2.102 RESID 93 (K): H 7.602 7.602 7.652 -0.050 RESID 94 (K): N 118.742 118.742 118.694 0.048 RESID 94 (K): HA 4.266 4.266 4.572 -0.306 RESID 94 (K): C 174.268 174.268 175.893 -1.625 RESID 94 (K): CA 54.077 54.077 54.217 -0.140 RESID 94 (K): CB 36.578 36.578 35.221 1.357 RESID 94 (K): H 7.541 7.541 7.369 0.172 RESID 95 (S): N 112.229 112.229 119.285 -7.056 RESID 95 (S): HA 4.049 4.049 4.473 -0.424 RESID 95 (S): C 176.801 176.801 176.449 0.352 RESID 95 (S): CA 56.769 56.769 58.769 -2.000 RESID 95 (S): CB 63.965 63.965 63.630 0.335 RESID 95 (S): H 8.095 8.095 8.937 -0.842 RESID 96 (L): N 125.872 125.872 123.429 2.443 RESID 96 (L): HA 3.423 3.423 3.873 -0.450 RESID 96 (L): C 178.974 178.974 178.238 0.736 RESID 96 (L): CA 57.461 57.461 57.647 -0.186 RESID 96 (L): CB 41.943 41.943 41.445 0.498 RESID 96 (L): H 9.681 9.681 9.333 0.348 RESID 97 (Y): N 115.081 115.081 118.049 -2.968 RESID 97 (Y): HA 3.614 3.614 4.110 -0.496 RESID 97 (Y): C 175.808 175.808 176.871 -1.063 RESID 97 (Y): CA 60.300 60.300 60.858 -0.558 RESID 97 (Y): CB 37.153 37.153 38.407 -1.254 RESID 97 (Y): H 7.650 7.650 8.306 -0.656 RESID 98 (D): N 117.258 117.258 118.689 -1.431 RESID 98 (D): HA 4.368 4.368 4.449 -0.081 RESID 98 (D): C 176.124 176.124 176.624 -0.500 RESID 98 (D): CA 54.873 54.873 55.814 -0.941 RESID 98 (D): CB 41.861 41.861 41.836 0.025 RESID 98 (D): H 7.391 7.391 8.039 -0.648 RESID 99 (L): N 122.018 122.018 122.347 -0.329 RESID 99 (L): HA 3.945 3.945 4.327 -0.382 RESID 99 (L): C 175.802 175.802 176.389 -0.587 RESID 99 (L): CA 54.285 54.285 54.377 -0.092 RESID 99 (L): CB 43.953 43.953 39.593 4.360 RESID 99 (L): H 6.973 6.973 7.413 -0.440 RESID 100 (S): HA 4.221 4.221 4.516 -0.295 RESID 100 (S): C 173.633 173.633 173.948 -0.315 RESID 100 (S): CA 57.334 57.334 58.126 -0.792 RESID 100 (S): CB 61.954 61.954 62.466 -0.512 RESID 101 (I): N 128.955 128.955 125.147 3.808 RESID 101 (I): HA 4.304 4.304 4.129 0.175 RESID 101 (I): C 174.538 174.538 175.147 -0.609 RESID 101 (I): CA 59.633 59.633 61.267 -1.634 RESID 101 (I): CB 40.729 40.729 38.779 1.950 RESID 101 (I): H 8.450 8.450 7.574 0.876 RESID 102 (R): N 124.504 124.504 123.785 0.719 RESID 102 (R): HA 4.765 4.765 4.920 -0.155 RESID 102 (R): C 175.580 175.580 175.048 0.532 RESID 102 (R): CA 54.013 54.013 54.552 -0.539 RESID 102 (R): CB 32.938 32.938 32.745 0.193 RESID 102 (R): H 7.650 7.650 8.666 -1.016 RESID 103 (C): N 123.039 123.039 122.120 0.919 RESID 103 (C): HA 4.330 4.330 5.402 -1.072 RESID 103 (C): C 178.309 178.309 175.987 2.322 RESID 103 (C): CA 58.611 58.611 57.640 0.971 RESID 103 (C): CB 30.803 30.803 27.523 3.280 RESID 103 (C): H 8.505 8.505 8.836 -0.331 RESID 104 (H): N 128.205 128.205 129.036 -0.831 RESID 104 (H): HA 3.988 3.988 4.444 -0.456 RESID 104 (H): C 174.578 174.578 175.360 -0.782 RESID 104 (H): CA 58.611 58.611 57.936 0.675 RESID 104 (H): CB 29.409 29.409 29.504 -0.095 RESID 104 (H): H 8.687 8.687 9.031 -0.344 RESID 105 (R): N 122.904 122.904 118.122 4.782 RESID 105 (R): HA 4.074 4.074 4.377 -0.303 RESID 105 (R): C 177.144 177.144 176.667 0.477 RESID 105 (R): CA 57.927 57.927 57.910 0.017 RESID 105 (R): CB 30.044 30.044 31.637 -1.593 RESID 105 (R): H 8.313 8.313 7.976 0.337 RESID 106 (C): N 117.302 117.302 116.124 1.178 RESID 106 (C): HA 4.611 4.611 4.914 -0.303 RESID 106 (C): C 176.169 176.169 174.224 1.945 RESID 106 (C): CA 59.123 59.123 58.218 0.905 RESID 106 (C): CB 31.987 31.987 29.512 2.475 RESID 106 (C): H 7.774 7.774 7.587 0.187 RESID 107 (Q): N 114.676 114.676 114.012 0.664 RESID 107 (Q): HA 3.972 3.972 3.871 0.101 RESID 107 (Q): C 174.214 174.214 174.750 -0.536 RESID 107 (Q): CA 58.012 58.012 57.198 0.814 RESID 107 (Q): CB 25.775 25.775 25.903 -0.128 RESID 107 (Q): H 7.445 7.445 8.939 -1.494 RESID 108 (R): N 123.216 123.216 118.593 4.623 RESID 108 (R): HA 4.418 4.418 4.910 -0.492 RESID 108 (R): C 176.328 176.328 173.676 2.652 RESID 108 (R): CA 55.812 55.812 52.679 3.133 RESID 108 (R): CB 29.930 29.930 30.841 -0.911 RESID 108 (R): H 8.198 8.198 7.628 0.570 RESID 109 (P): HA 4.328 4.328 5.000 -0.672 RESID 109 (P): C 177.207 177.207 176.336 0.871 RESID 109 (P): CA 62.890 62.890 62.442 0.448 RESID 109 (P): CB 31.342 31.342 32.595 -1.253 RESID 110 (L): N 125.120 125.120 122.635 2.485 RESID 110 (L): HA 4.202 4.202 4.416 -0.214 RESID 110 (L): C 178.519 178.519 176.794 1.725 RESID 110 (L): CA 55.226 55.226 55.014 0.212 RESID 110 (L): CB 42.773 42.773 41.999 0.774 RESID 110 (L): H 8.970 8.970 8.737 0.233 RESID 111 (G): N 110.726 110.726 110.309 0.417 RESID 111 (G): C 172.771 172.771 173.547 -0.776 RESID 111 (G): CA 44.093 44.093 43.864 0.229 RESID 111 (G): H 9.243 9.243 8.561 0.682 RESID 112 (P): HA 3.910 3.910 4.351 -0.441 RESID 112 (P): C 179.071 179.071 178.623 0.448 RESID 112 (P): CA 65.955 65.955 65.209 0.746 RESID 112 (P): CB 31.405 31.405 31.807 -0.402 RESID 113 (E): N 117.470 117.470 119.654 -2.184 RESID 113 (E): HA 3.933 3.933 4.122 -0.189 RESID 113 (E): C 179.695 179.695 179.207 0.488 RESID 113 (E): CA 59.633 59.633 59.984 -0.351 RESID 113 (E): CB 27.957 27.957 28.635 -0.678 RESID 113 (E): H 8.895 8.895 8.857 0.038 RESID 114 (E): N 120.592 120.592 119.217 1.375 RESID 114 (E): HA 3.831 3.831 4.047 -0.216 RESID 114 (E): C 179.784 179.784 178.988 0.796 RESID 114 (E): CA 59.058 59.058 59.662 -0.604 RESID 114 (E): CB 31.022 31.022 29.093 1.929 RESID 114 (E): H 7.404 7.404 8.765 -1.361 RESID 115 (K): N 119.050 119.050 119.653 -0.603 RESID 115 (K): HA 3.754 3.754 4.070 -0.316 RESID 115 (K): C 177.260 177.260 179.299 -2.039 RESID 115 (K): CA 60.591 60.591 59.665 0.926 RESID 115 (K): CB 32.747 32.747 32.370 0.377 RESID 115 (K): H 7.787 7.787 7.648 0.139 RESID 116 (Q): N 116.815 116.815 118.922 -2.107 RESID 116 (Q): HA 3.652 3.652 4.157 -0.505 RESID 116 (Q): C 177.326 177.326 178.622 -1.296 RESID 116 (Q): CA 57.750 57.750 58.706 -0.956 RESID 116 (Q): CB 28.325 28.325 28.286 0.039 RESID 116 (Q): H 7.999 7.999 8.553 -0.554 RESID 117 (K): N 119.290 119.290 120.225 -0.935 RESID 117 (K): HA 3.966 3.966 4.193 -0.227 RESID 117 (K): C 178.407 178.407 179.151 -0.744 RESID 117 (K): CA 59.059 59.059 58.714 0.345 RESID 117 (K): CB 32.020 32.020 32.556 -0.536 RESID 117 (K): H 7.745 7.745 7.980 -0.235 RESID 118 (L): N 117.143 117.143 120.731 -3.588 RESID 118 (L): HA 3.639 3.639 3.925 -0.286 RESID 118 (L): C 178.387 178.387 178.907 -0.520 RESID 118 (L): CA 58.993 58.993 58.335 0.658 RESID 118 (L): CB 40.814 40.814 41.552 -0.738 RESID 118 (L): H 6.946 6.946 8.612 -1.666 RESID 119 (V): N 117.817 117.817 118.713 -0.896 RESID 119 (V): HA 3.933 3.933 3.703 0.230 RESID 119 (V): C 181.923 181.923 178.392 3.531 RESID 119 (V): CA 65.189 65.189 66.108 -0.919 RESID 119 (V): CB 31.533 31.533 31.731 -0.198 RESID 119 (V): H 7.226 7.226 8.473 -1.247 RESID 120 (D): N 124.253 124.253 120.265 3.988 RESID 120 (D): HA 4.138 4.138 4.453 -0.315 RESID 120 (D): C 178.176 178.176 178.005 0.171 RESID 120 (D): CA 57.525 57.525 57.300 0.225 RESID 120 (D): CB 40.155 40.155 41.131 -0.976 RESID 120 (D): H 9.072 9.072 8.050 1.022 RESID 121 (E): N 116.083 116.083 116.990 -0.907 RESID 121 (E): HA 4.138 4.138 4.422 -0.284 RESID 121 (E): C 174.770 174.770 175.590 -0.820 RESID 121 (E): CA 55.919 55.919 56.159 -0.240 RESID 121 (E): CB 29.110 29.110 29.602 -0.492 RESID 121 (E): H 7.890 7.890 8.052 -0.162 RESID 122 (K): N 116.507 116.507 113.981 2.526 RESID 122 (K): HA 3.857 3.857 4.047 -0.190 RESID 122 (K): C 175.338 175.338 175.478 -0.140 RESID 122 (K): CA 56.862 56.862 56.980 -0.118 RESID 122 (K): CB 28.704 28.704 29.516 -0.812 RESID 122 (K): H 7.773 7.773 7.609 0.164 RESID 123 (K): N 117.470 117.470 118.625 -1.155 RESID 123 (K): HA 4.343 4.343 4.095 0.248 RESID 123 (K): C 175.043 175.043 176.061 -1.018 RESID 123 (K): CA 53.438 53.438 56.565 -3.127 RESID 123 (K): CB 33.321 33.321 33.416 -0.095 RESID 123 (K): H 8.313 8.313 8.059 0.254 RESID 124 (R): N 117.335 117.335 121.081 -3.746 RESID 124 (R): HA 3.910 3.910 4.370 -0.460 RESID 124 (R): C 174.585 174.585 175.722 -1.137 RESID 124 (R): CA 55.658 55.658 54.834 0.824 RESID 124 (R): CB 31.791 31.791 32.023 -0.231 RESID 124 (R): H 7.808 7.808 8.000 -0.192 RESID 125 (F): N 118.241 118.241 120.809 -2.568 RESID 125 (F): HA 4.522 4.522 4.542 -0.020 RESID 125 (F): C 175.775 175.775 175.464 0.311 RESID 125 (F): CA 57.206 57.206 58.540 -1.334 RESID 125 (F): CB 41.560 41.560 40.144 1.417 RESID 125 (F): H 8.751 8.751 8.575 0.176 RESID 126 (H): N 118.530 118.530 122.260 -3.730 RESID 126 (H): HA 5.353 5.353 5.116 0.237 RESID 126 (H): C 175.729 175.729 174.281 1.448 RESID 126 (H): CA 54.907 54.907 54.758 0.149 RESID 126 (H): CB 33.130 33.130 32.267 0.863 RESID 126 (H): H 8.361 8.361 9.169 -0.808 RESID 127 (E): N 131.788 131.788 128.710 3.078 RESID 127 (E): HA 3.882 3.882 4.498 -0.616 RESID 127 (E): C 174.793 174.793 175.504 -0.711 RESID 127 (E): CA 55.035 55.035 55.068 -0.033 RESID 127 (E): CB 29.170 29.170 29.872 -0.702 RESID 127 (E): H 8.758 8.758 8.902 -0.144 RESID 128 (I): N 128.184 128.184 120.174 8.010 RESID 128 (I): HA 3.985 3.985 5.126 -1.141 RESID 128 (I): C 175.891 175.891 175.415 0.476 RESID 128 (I): CA 60.463 60.463 59.632 0.831 RESID 128 (I): CB 40.488 40.488 40.369 0.119 RESID 128 (I): H 8.703 8.703 8.787 -0.084 RESID 129 (A): N 132.539 132.539 130.045 2.494 RESID 129 (A): HA 3.678 3.678 3.887 -0.209 RESID 129 (A): C 177.344 177.344 177.599 -0.255 RESID 129 (A): CA 52.736 52.736 52.896 -0.160 RESID 129 (A): CB 16.845 16.845 16.660 0.184 RESID 129 (A): H 9.154 9.154 8.987 0.167 RESID 130 (G): N 102.343 102.343 104.045 -1.702 RESID 130 (G): C 173.476 173.476 173.959 -0.483 RESID 130 (G): CA 45.326 45.326 45.053 0.273 RESID 130 (G): H 8.300 8.300 9.132 -0.832 RESID 131 (R): N 119.821 119.821 120.034 -0.213 RESID 131 (R): HA 4.407 4.407 4.520 -0.113 RESID 131 (R): C 174.194 174.194 175.022 -0.828 RESID 131 (R): CA 53.757 53.757 54.050 -0.293 RESID 131 (R): CB 32.641 32.641 32.193 0.448 RESID 131 (R): H 7.432 7.432 7.563 -0.131 RESID 132 (W): N 121.613 121.613 122.615 -1.002 RESID 132 (W): HA 4.660 4.660 5.058 -0.398 RESID 132 (W): C 177.066 177.066 176.788 0.278 RESID 132 (W): CA 58.036 58.036 57.065 0.971 RESID 132 (W): CB 30.384 30.384 30.954 -0.570 RESID 132 (W): H 8.792 8.792 8.675 0.117 RESID 133 (T): N 113.385 113.385 115.858 -2.473 RESID 133 (T): HA 5.672 5.672 5.270 0.402 RESID 133 (T): C 174.072 174.072 173.322 0.750 RESID 133 (T): CA 60.366 60.366 61.458 -1.092 RESID 133 (T): CB 74.228 74.228 72.549 1.679 RESID 133 (T): H 8.717 8.717 8.487 0.230 RESID 134 (G): N 106.120 106.120 108.793 -2.673 RESID 134 (G): C 171.492 171.492 171.433 0.059 RESID 134 (G): CA 44.672 44.672 45.316 -0.644 RESID 134 (G): H 7.801 7.801 8.197 -0.396 RESID 135 (Q): N 121.960 121.960 118.502 3.458 RESID 135 (Q): HA 5.323 5.323 4.775 0.548 RESID 135 (Q): C 174.127 174.127 174.676 -0.549 RESID 135 (Q): CA 55.226 55.226 54.431 0.795 RESID 135 (Q): CB 31.852 31.852 31.397 0.455 RESID 135 (Q): H 6.666 6.666 8.386 -1.720 RESID 136 (C): N 127.144 127.144 121.353 5.791 RESID 136 (C): HA 4.392 4.392 4.634 -0.242 RESID 136 (C): C 174.515 174.515 176.499 -1.984 RESID 136 (C): CA 58.044 58.044 56.401 1.643 RESID 136 (C): CB 30.910 30.910 28.564 2.346 RESID 136 (C): H 9.059 9.059 8.871 0.188 RESID 137 (A): N 120.727 120.727 127.448 -6.721 RESID 137 (A): HA 4.046 4.046 4.366 -0.320 RESID 137 (A): C 180.471 180.471 179.431 1.040 RESID 137 (A): CA 55.263 55.263 55.568 -0.305 RESID 137 (A): CB 18.824 18.824 18.862 -0.038 RESID 137 (A): H 9.421 9.421 9.371 0.050 RESID 138 (N): N 118.029 118.029 117.188 0.841 RESID 138 (N): HA 4.350 4.350 4.524 -0.174 RESID 138 (N): C 177.697 177.697 177.291 0.406 RESID 138 (N): CA 55.929 55.929 56.264 -0.335 RESID 138 (N): CB 39.005 39.005 38.354 0.651 RESID 138 (N): H 8.402 8.402 8.329 0.073 RESID 139 (C): N 124.099 124.099 116.679 7.420 RESID 139 (C): HA 3.806 3.806 4.728 -0.922 RESID 139 (C): C 176.922 176.922 177.090 -0.168 RESID 139 (C): CA 63.337 63.337 59.487 3.850 RESID 139 (C): CB 29.362 29.362 26.305 3.057 RESID 139 (C): H 8.566 8.566 7.757 0.809 RESID 140 (W): N 121.992 121.992 124.682 -2.690 RESID 140 (W): HA 4.074 4.074 4.617 -0.543 RESID 140 (W): C 177.459 177.459 178.123 -0.664 RESID 140 (W): CA 58.734 58.734 59.147 -0.413 RESID 140 (W): CB 29.268 29.268 28.899 0.368 RESID 140 (W): H 8.089 8.089 8.259 -0.170 RESID 141 (Q): N 119.840 119.840 115.197 4.643 RESID 141 (Q): HA 3.806 3.806 4.028 -0.222 RESID 141 (Q): C 176.723 176.723 178.107 -1.384 RESID 141 (Q): CA 57.206 57.206 57.609 -0.404 RESID 141 (Q): CB 28.640 28.640 28.471 0.169 RESID 141 (Q): H 7.890 7.890 8.169 -0.279 RESID 142 (R): N 120.052 120.052 117.574 2.478 RESID 142 (R): HA 3.972 3.972 4.236 -0.264 RESID 142 (R): C 177.244 177.244 177.609 -0.365 RESID 142 (R): CA 57.270 57.270 57.960 -0.690 RESID 142 (R): CB 30.257 30.257 30.431 -0.174 RESID 142 (R): H 7.801 7.801 7.571 0.230 RESID 143 (T): N 113.500 113.500 113.648 -0.148 RESID 143 (T): HA 4.037 4.037 4.369 -0.332 RESID 143 (T): C 174.825 174.825 174.520 0.305 RESID 143 (T): CA 62.851 62.851 63.751 -0.900 RESID 143 (T): CB 69.717 69.717 70.189 -0.472 RESID 143 (T): H 7.821 7.821 7.822 -0.001 RESID 144 (R): N 122.846 122.846 121.923 0.923 RESID 144 (R): HA 4.005 4.005 4.617 -0.612 RESID 144 (R): C 176.534 176.534 174.379 2.155 RESID 144 (R): CA 56.504 56.504 53.365 3.139 RESID 144 (R): CB 30.320 30.320 31.127 -0.807 RESID 144 (R): H 7.931 7.931 8.208 -0.277 RESID 145 (Q): N 121.054 121.054 124.226 -3.172 RESID 145 (Q): HA 4.010 4.010 4.200 -0.190 RESID 145 (Q): C 176.146 176.146 176.370 -0.224 RESID 145 (Q): CA 56.057 56.057 55.550 0.507 RESID 145 (Q): CB 29.170 29.170 28.078 1.092 RESID 145 (Q): H 8.177 8.177 8.505 -0.328 RESID 146 (R): N 121.748 121.748 124.496 -2.748 RESID 146 (R): HA 3.976 3.976 4.302 -0.326 RESID 146 (R): C 176.046 176.046 175.849 0.197 RESID 146 (R): CA 56.312 56.312 55.222 1.090 RESID 146 (R): CB 30.511 30.511 30.678 -0.167 RESID 146 (R): H 8.197 8.197 8.317 -0.120 RESID 147 (N): N 119.204 119.204 123.975 -4.771 RESID 147 (N): HA 4.451 4.451 4.612 -0.161 RESID 147 (N): C 175.207 175.207 174.984 0.223 RESID 147 (N): CA 53.247 53.247 53.027 0.220 RESID 147 (N): CB 38.558 38.558 39.535 -0.977 RESID 147 (N): H 8.313 8.313 8.642 -0.329 RESID 148 (E): N 120.919 120.919 125.544 -4.625 RESID 148 (E): HA 4.087 4.087 4.343 -0.256 RESID 148 (E): C 176.534 176.534 176.381 0.153 RESID 148 (E): CA 56.759 56.759 56.288 0.471 RESID 148 (E): CB 30.128 30.128 30.708 -0.580 RESID 148 (E): H 8.252 8.252 8.374 -0.122 RESID 149 (T): N 114.946 114.946 120.408 -5.462 RESID 149 (T): HA 4.052 4.052 4.345 -0.293 RESID 149 (T): C 174.203 174.203 174.475 -0.272 RESID 149 (T): CA 62.066 62.066 63.342 -1.276 RESID 149 (T): CB 69.651 69.651 67.938 1.713 RESID 149 (T): H 8.033 8.033 8.500 -0.467 RESID 150 (Q): N 123.810 123.810 124.281 -0.471 RESID 150 (Q): HA 4.151 4.151 4.680 -0.529 RESID 150 (Q): C 174.893 174.893 174.533 0.360 RESID 150 (Q): CA 55.801 55.801 54.931 0.870 RESID 150 (Q): CB 29.362 29.362 30.398 -1.036 RESID 150 (Q): H 8.231 8.231 8.215 0.016 N HA C CA CB H RESID 79 (M): -0.101 -0.031 0.228 0.256 2.721 -0.669 RESID 80 (S): 0.474 -1.301 0.917 0.251 -1.438 -0.196 RESID 81 (R): -4.452 -0.166 0.306 1.829 0.075 -0.984 RESID 82 (S): -3.771 0.069 0.640 -0.249 1.010 -0.262 RESID 83 (V): -8.536 0.342 0.277 -1.962 1.044 -0.312 RESID 84 (Y): 0.030 0.079 0.419 -0.870 -0.167 0.024 RESID 85 (G): 0.405 ----- -0.889 1.005 ----- 1.340 RESID 86 (T): -3.909 -0.500 1.318 -0.805 -0.186 -0.361 RESID 87 (T): 1.210 -0.389 -0.425 -1.330 -0.140 -0.835 RESID 88 (L): 0.961 -0.581 0.333 -0.210 -0.565 -0.182 RESID 89 (E): 1.180 -0.303 0.356 0.039 -0.097 -0.357 RESID 90 (A): 0.562 -0.348 1.290 0.468 -0.822 -0.184 RESID 91 (I): -1.136 -0.228 0.205 0.018 1.103 -0.303 RESID 92 (T): -5.917 -0.258 0.534 -1.819 2.099 -0.260 RESID 93 (K): 2.570 -0.471 0.039 -0.224 -2.102 -0.050 RESID 94 (K): 0.048 -0.306 -1.625 -0.140 1.357 0.172 RESID 95 (S): -7.056 -0.424 0.352 -2.000 0.335 -0.842 RESID 96 (L): 2.443 -0.450 0.736 -0.186 0.498 0.348 RESID 97 (Y): -2.968 -0.496 -1.063 -0.558 -1.254 -0.656 RESID 98 (D): -1.431 -0.081 -0.500 -0.941 0.025 -0.648 RESID 99 (L): -0.329 -0.382 -0.587 -0.092 4.360 -0.440 RESID 100 (S): ----- -0.295 -0.315 -0.792 -0.512 ----- RESID 101 (I): 3.808 0.175 -0.609 -1.634 1.950 0.876 RESID 102 (R): 0.719 -0.155 0.532 -0.539 0.193 -1.016 RESID 103 (C): 0.919 -1.072 2.322 0.971 3.280 -0.331 RESID 104 (H): -0.831 -0.456 -0.782 0.675 -0.095 -0.344 RESID 105 (R): 4.782 -0.303 0.477 0.017 -1.593 0.337 RESID 106 (C): 1.178 -0.303 1.945 0.905 2.475 0.187 RESID 107 (Q): 0.664 0.101 -0.536 0.814 -0.128 -1.494 RESID 108 (R): 4.623 -0.492 2.652 3.133 -0.911 0.570 RESID 109 (P): ----- -0.672 0.871 0.448 -1.253 ----- RESID 110 (L): 2.485 -0.214 1.725 0.212 0.774 0.233 RESID 111 (G): 0.417 ----- -0.776 0.229 ----- 0.682 RESID 112 (P): ----- -0.441 0.448 0.746 -0.402 ----- RESID 113 (E): -2.184 -0.189 0.488 -0.351 -0.678 0.038 RESID 114 (E): 1.375 -0.216 0.796 -0.604 1.929 -1.361 RESID 115 (K): -0.603 -0.316 -2.039 0.926 0.377 0.139 RESID 116 (Q): -2.107 -0.505 -1.296 -0.956 0.039 -0.554 RESID 117 (K): -0.935 -0.227 -0.744 0.345 -0.536 -0.235 RESID 118 (L): -3.588 -0.286 -0.520 0.658 -0.738 -1.666 RESID 119 (V): -0.896 0.230 3.531 -0.919 -0.198 -1.247 RESID 120 (D): 3.988 -0.315 0.171 0.225 -0.976 1.022 RESID 121 (E): -0.907 -0.284 -0.820 -0.240 -0.492 -0.162 RESID 122 (K): 2.526 -0.190 -0.140 -0.118 -0.812 0.164 RESID 123 (K): -1.155 0.248 -1.018 -3.127 -0.095 0.254 RESID 124 (R): -3.746 -0.460 -1.137 0.824 -0.231 -0.192 RESID 125 (F): -2.568 -0.020 0.311 -1.334 1.417 0.176 RESID 126 (H): -3.730 0.237 1.448 0.149 0.863 -0.808 RESID 127 (E): 3.078 -0.616 -0.711 -0.033 -0.702 -0.144 RESID 128 (I): 8.010 -1.141 0.476 0.831 0.119 -0.084 RESID 129 (A): 2.494 -0.209 -0.255 -0.160 0.184 0.167 RESID 130 (G): -1.702 ----- -0.483 0.273 ----- -0.832 RESID 131 (R): -0.213 -0.113 -0.828 -0.293 0.448 -0.131 RESID 132 (W): -1.002 -0.398 0.278 0.971 -0.570 0.117 RESID 133 (T): -2.473 0.402 0.750 -1.092 1.679 0.230 RESID 134 (G): -2.673 ----- 0.059 -0.644 ----- -0.396 RESID 135 (Q): 3.458 0.548 -0.549 0.795 0.455 -1.720 RESID 136 (C): 5.791 -0.242 -1.984 1.643 2.346 0.188 RESID 137 (A): -6.721 -0.320 1.040 -0.305 -0.038 0.050 RESID 138 (N): 0.841 -0.174 0.406 -0.335 0.651 0.073 RESID 139 (C): 7.420 -0.922 -0.168 3.850 3.057 0.809 RESID 140 (W): -2.690 -0.543 -0.664 -0.413 0.368 -0.170 RESID 141 (Q): 4.643 -0.222 -1.384 -0.404 0.169 -0.279 RESID 142 (R): 2.478 -0.264 -0.365 -0.690 -0.174 0.230 RESID 143 (T): -0.148 -0.332 0.305 -0.900 -0.472 -0.001 RESID 144 (R): 0.923 -0.612 2.155 3.139 -0.807 -0.277 RESID 145 (Q): -3.172 -0.190 -0.224 0.507 1.092 -0.328 RESID 146 (R): -2.748 -0.326 0.197 1.090 -0.167 -0.120 RESID 147 (N): -4.771 -0.161 0.223 0.220 -0.977 -0.329 RESID 148 (E): -4.625 -0.256 0.153 0.471 -0.580 -0.122 RESID 149 (T): -5.462 -0.293 -0.272 -1.276 1.713 -0.467 RESID 150 (Q): -0.471 -0.529 0.360 0.870 -1.036 0.016 DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 69 Average Difference: 0.366 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 77 Average Difference: 0.283 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 73 Average Difference: -0.112 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 73 Average Difference: -0.046 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 69 Average Difference: -0.262 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 69 Average Difference: 0.202 +/- 0.578 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.633 -0.286 RESID 78 (H): C 175.140 175.140 174.195 0.945 RESID 78 (H): CA 56.358 56.358 55.674 0.684 RESID 78 (H): CB 30.889 30.889 30.676 0.213 RESID 79 (M): N 122.047 122.047 123.540 -1.493 RESID 79 (M): HA 4.344 4.344 4.445 -0.101 RESID 79 (M): C 175.632 175.632 176.001 -0.369 RESID 79 (M): CA 55.001 55.001 54.673 0.328 RESID 79 (M): CB 32.569 32.569 33.710 -1.141 RESID 79 (M): H 8.080 8.080 8.606 -0.526 RESID 80 (S): N 118.202 118.202 116.972 1.230 RESID 80 (S): HA 4.176 4.176 4.502 -0.326 RESID 80 (S): C 174.383 174.383 174.162 0.221 RESID 80 (S): CA 58.292 58.292 59.090 -0.798 RESID 80 (S): CB 63.528 63.528 63.201 0.327 RESID 80 (S): H 8.382 8.382 8.224 0.158 RESID 81 (R): N 121.228 121.228 127.067 -5.839 RESID 81 (R): HA 4.327 4.327 4.573 -0.246 RESID 81 (R): C 175.037 175.037 174.588 0.449 RESID 81 (R): CA 56.631 56.631 53.432 3.199 RESID 81 (R): CB 33.641 33.641 32.526 1.115 RESID 81 (R): H 7.978 7.978 8.248 -0.270 RESID 82 (S): N 118.087 118.087 120.103 -2.016 RESID 82 (S): HA 5.417 5.417 5.910 -0.493 RESID 82 (S): C 174.388 174.388 174.008 0.380 RESID 82 (S): CA 57.461 57.461 57.225 0.236 RESID 82 (S): CB 64.295 64.295 64.082 0.214 RESID 82 (S): H 8.272 8.272 8.780 -0.508 RESID 83 (V): N 115.639 115.639 118.904 -3.265 RESID 83 (V): HA 4.662 4.662 5.044 -0.382 RESID 83 (V): C 174.683 174.683 173.873 0.810 RESID 83 (V): CA 58.077 58.077 59.786 -1.709 RESID 83 (V): CB 36.499 36.499 35.458 1.041 RESID 83 (V): H 8.765 8.765 8.664 0.101 RESID 84 (Y): N 119.744 119.744 120.221 -0.477 RESID 84 (Y): HA 4.752 4.752 5.027 -0.275 RESID 84 (Y): C 178.164 178.164 177.648 0.516 RESID 84 (Y): CA 58.228 58.228 57.948 0.280 RESID 84 (Y): CB 38.941 38.941 40.552 -1.611 RESID 84 (Y): H 8.382 8.382 8.152 0.230 RESID 85 (G): N 110.032 110.032 110.314 -0.282 RESID 85 (G): C 174.644 174.644 175.203 -0.559 RESID 85 (G): CA 48.393 48.393 47.818 0.575 RESID 85 (G): H 10.672 10.672 8.329 2.343 RESID 86 (T): N 111.381 111.381 117.653 -6.272 RESID 86 (T): HA 3.910 3.910 4.297 -0.387 RESID 86 (T): C 177.451 177.451 176.434 1.017 RESID 86 (T): CA 64.747 64.747 65.981 -1.234 RESID 86 (T): CB 68.016 68.016 68.549 -0.533 RESID 86 (T): H 8.074 8.074 8.058 0.016 RESID 87 (T): N 120.650 120.650 119.436 1.214 RESID 87 (T): HA 3.831 3.831 4.171 -0.340 RESID 87 (T): C 175.137 175.137 175.992 -0.855 RESID 87 (T): CA 65.061 65.061 66.166 -1.105 RESID 87 (T): CB 68.510 68.510 68.861 -0.351 RESID 87 (T): H 6.919 6.919 8.067 -1.148 RESID 88 (L): N 123.348 123.348 122.766 0.582 RESID 88 (L): HA 3.223 3.223 3.781 -0.558 RESID 88 (L): C 179.473 179.473 178.706 0.767 RESID 88 (L): CA 57.525 57.525 58.451 -0.926 RESID 88 (L): CB 40.410 40.410 40.696 -0.286 RESID 88 (L): H 7.780 7.780 7.834 -0.054 RESID 89 (E): N 119.359 119.359 117.896 1.463 RESID 89 (E): HA 3.908 3.908 4.079 -0.171 RESID 89 (E): C 178.952 178.952 178.791 0.161 RESID 89 (E): CA 59.122 59.122 58.981 0.141 RESID 89 (E): CB 29.170 29.170 29.241 -0.071 RESID 89 (E): H 7.736 7.736 8.104 -0.368 RESID 90 (A): N 122.172 122.172 122.347 -0.175 RESID 90 (A): HA 3.882 3.882 4.262 -0.380 RESID 90 (A): C 180.416 180.416 179.385 1.031 RESID 90 (A): CA 54.652 54.652 54.772 -0.120 RESID 90 (A): CB 17.930 17.930 18.619 -0.689 RESID 90 (A): H 7.069 7.069 7.421 -0.352 RESID 91 (I): N 116.892 116.892 119.423 -2.531 RESID 91 (I): HA 3.537 3.537 3.723 -0.186 RESID 91 (I): C 178.374 178.374 178.315 0.059 RESID 91 (I): CA 64.806 64.806 66.034 -1.228 RESID 91 (I): CB 39.261 39.261 38.315 0.946 RESID 91 (I): H 8.190 8.190 8.844 -0.654 RESID 92 (T): N 107.469 107.469 114.136 -6.667 RESID 92 (T): HA 3.857 3.857 4.269 -0.412 RESID 92 (T): C 175.415 175.415 174.435 0.980 RESID 92 (T): CA 62.826 62.826 64.662 -1.836 RESID 92 (T): CB 71.064 71.064 69.210 1.855 RESID 92 (T): H 7.500 7.500 8.124 -0.624 RESID 93 (K): N 116.931 116.931 113.837 3.094 RESID 93 (K): HA 3.588 3.588 4.108 -0.520 RESID 93 (K): C 174.891 174.891 174.977 -0.086 RESID 93 (K): CA 57.293 57.293 57.587 -0.294 RESID 93 (K): CB 28.848 28.848 30.878 -2.030 RESID 93 (K): H 7.602 7.602 7.647 -0.045 RESID 94 (K): N 118.742 118.742 119.043 -0.301 RESID 94 (K): HA 4.266 4.266 4.545 -0.279 RESID 94 (K): C 174.268 174.268 176.114 -1.846 RESID 94 (K): CA 54.077 54.077 53.710 0.367 RESID 94 (K): CB 36.578 36.578 34.330 2.248 RESID 94 (K): H 7.541 7.541 7.479 0.062 RESID 95 (S): N 112.229 112.229 120.251 -8.022 RESID 95 (S): HA 4.049 4.049 4.443 -0.394 RESID 95 (S): C 176.801 176.801 176.149 0.652 RESID 95 (S): CA 56.769 56.769 58.862 -2.093 RESID 95 (S): CB 63.965 63.965 63.518 0.447 RESID 95 (S): H 8.095 8.095 9.011 -0.916 RESID 96 (L): N 125.872 125.872 123.974 1.898 RESID 96 (L): HA 3.423 3.423 3.712 -0.289 RESID 96 (L): C 178.974 178.974 178.477 0.497 RESID 96 (L): CA 57.461 57.461 58.046 -0.585 RESID 96 (L): CB 41.943 41.943 41.287 0.656 RESID 96 (L): H 9.681 9.681 9.123 0.558 RESID 97 (Y): N 115.081 115.081 118.108 -3.027 RESID 97 (Y): HA 3.614 3.614 4.005 -0.391 RESID 97 (Y): C 175.808 175.808 177.319 -1.511 RESID 97 (Y): CA 60.300 60.300 61.554 -1.254 RESID 97 (Y): CB 37.153 37.153 38.275 -1.122 RESID 97 (Y): H 7.650 7.650 8.328 -0.678 RESID 98 (D): N 117.258 117.258 119.484 -2.226 RESID 98 (D): HA 4.368 4.368 4.386 -0.017 RESID 98 (D): C 176.124 176.124 177.107 -0.983 RESID 98 (D): CA 54.873 54.873 55.514 -0.641 RESID 98 (D): CB 41.861 41.861 41.569 0.292 RESID 98 (D): H 7.391 7.391 7.661 -0.270 RESID 99 (L): N 122.018 122.018 122.796 -0.778 RESID 99 (L): HA 3.945 3.945 4.251 -0.306 RESID 99 (L): C 175.802 175.802 175.272 0.530 RESID 99 (L): CA 54.285 54.285 55.303 -1.018 RESID 99 (L): CB 43.953 43.953 42.366 1.587 RESID 99 (L): H 6.973 6.973 7.868 -0.895 RESID 100 (S): HA 4.221 4.221 4.395 -0.174 RESID 100 (S): C 173.633 173.633 174.167 -0.534 RESID 100 (S): CA 57.334 57.334 58.127 -0.793 RESID 100 (S): CB 61.954 61.954 62.888 -0.934 RESID 101 (I): N 128.955 128.955 128.765 0.190 RESID 101 (I): HA 4.304 4.304 4.477 -0.173 RESID 101 (I): C 174.538 174.538 175.042 -0.504 RESID 101 (I): CA 59.633 59.633 60.483 -0.850 RESID 101 (I): CB 40.729 40.729 39.378 1.351 RESID 101 (I): H 8.450 8.450 7.839 0.611 RESID 102 (R): N 124.504 124.504 126.034 -1.530 RESID 102 (R): HA 4.765 4.765 5.093 -0.328 RESID 102 (R): C 175.580 175.580 175.363 0.217 RESID 102 (R): CA 54.013 54.013 54.218 -0.205 RESID 102 (R): CB 32.938 32.938 32.918 0.020 RESID 102 (R): H 7.650 7.650 8.496 -0.846 RESID 103 (C): N 123.039 123.039 122.675 0.364 RESID 103 (C): HA 4.330 4.330 4.767 -0.437 RESID 103 (C): C 178.309 178.309 176.529 1.780 RESID 103 (C): CA 58.611 58.611 58.745 -0.134 RESID 103 (C): CB 30.803 30.803 27.298 3.505 RESID 103 (C): H 8.505 8.505 8.982 -0.477 RESID 104 (H): N 128.205 128.205 129.177 -0.972 RESID 104 (H): HA 3.988 3.988 4.420 -0.432 RESID 104 (H): C 174.578 174.578 176.105 -1.527 RESID 104 (H): CA 58.611 58.611 58.412 0.199 RESID 104 (H): CB 29.409 29.409 29.763 -0.354 RESID 104 (H): H 8.687 8.687 9.272 -0.585 RESID 105 (R): N 122.904 122.904 118.005 4.899 RESID 105 (R): HA 4.074 4.074 4.404 -0.330 RESID 105 (R): C 177.144 177.144 176.724 0.420 RESID 105 (R): CA 57.927 57.927 57.948 -0.021 RESID 105 (R): CB 30.044 30.044 31.853 -1.809 RESID 105 (R): H 8.313 8.313 7.861 0.452 RESID 106 (C): N 117.302 117.302 116.029 1.273 RESID 106 (C): HA 4.611 4.611 4.863 -0.252 RESID 106 (C): C 176.169 176.169 174.632 1.537 RESID 106 (C): CA 59.123 59.123 58.144 0.979 RESID 106 (C): CB 31.987 31.987 29.301 2.686 RESID 106 (C): H 7.774 7.774 7.680 0.094 RESID 107 (Q): N 114.676 114.676 114.276 0.400 RESID 107 (Q): HA 3.972 3.972 3.963 0.009 RESID 107 (Q): C 174.214 174.214 174.505 -0.291 RESID 107 (Q): CA 58.012 58.012 57.041 0.971 RESID 107 (Q): CB 25.775 25.775 25.890 -0.115 RESID 107 (Q): H 7.445 7.445 8.626 -1.181 RESID 108 (R): N 123.216 123.216 119.444 3.772 RESID 108 (R): HA 4.418 4.418 4.801 -0.383 RESID 108 (R): C 176.328 176.328 173.679 2.649 RESID 108 (R): CA 55.812 55.812 53.503 2.309 RESID 108 (R): CB 29.930 29.930 30.569 -0.639 RESID 108 (R): H 8.198 8.198 7.902 0.296 RESID 109 (P): HA 4.328 4.328 4.851 -0.523 RESID 109 (P): C 177.207 177.207 176.611 0.596 RESID 109 (P): CA 62.890 62.890 62.529 0.361 RESID 109 (P): CB 31.342 31.342 32.188 -0.846 RESID 110 (L): N 125.120 125.120 125.493 -0.373 RESID 110 (L): HA 4.202 4.202 4.328 -0.126 RESID 110 (L): C 178.519 178.519 177.925 0.594 RESID 110 (L): CA 55.226 55.226 55.855 -0.629 RESID 110 (L): CB 42.773 42.773 41.857 0.916 RESID 110 (L): H 8.970 8.970 8.301 0.669 RESID 111 (G): N 110.726 110.726 111.007 -0.281 RESID 111 (G): C 172.771 172.771 173.632 -0.861 RESID 111 (G): CA 44.093 44.093 43.742 0.351 RESID 111 (G): H 9.243 9.243 9.107 0.136 RESID 112 (P): HA 3.910 3.910 4.179 -0.269 RESID 112 (P): C 179.071 179.071 178.790 0.281 RESID 112 (P): CA 65.955 65.955 65.772 0.183 RESID 112 (P): CB 31.405 31.405 31.872 -0.467 RESID 113 (E): N 117.470 117.470 117.554 -0.084 RESID 113 (E): HA 3.933 3.933 4.139 -0.206 RESID 113 (E): C 179.695 179.695 179.242 0.453 RESID 113 (E): CA 59.633 59.633 59.924 -0.291 RESID 113 (E): CB 27.957 27.957 28.663 -0.706 RESID 113 (E): H 8.895 8.895 9.069 -0.174 RESID 114 (E): N 120.592 120.592 119.134 1.458 RESID 114 (E): HA 3.831 3.831 4.146 -0.315 RESID 114 (E): C 179.784 179.784 178.999 0.785 RESID 114 (E): CA 59.058 59.058 59.058 0.000 RESID 114 (E): CB 31.022 31.022 29.334 1.688 RESID 114 (E): H 7.404 7.404 7.714 -0.310 RESID 115 (K): N 119.050 119.050 119.880 -0.830 RESID 115 (K): HA 3.754 3.754 4.067 -0.313 RESID 115 (K): C 177.260 177.260 179.106 -1.846 RESID 115 (K): CA 60.591 60.591 59.934 0.657 RESID 115 (K): CB 32.747 32.747 32.444 0.304 RESID 115 (K): H 7.787 7.787 8.374 -0.587 RESID 116 (Q): N 116.815 116.815 118.245 -1.430 RESID 116 (Q): HA 3.652 3.652 4.153 -0.501 RESID 116 (Q): C 177.326 177.326 178.702 -1.376 RESID 116 (Q): CA 57.750 57.750 58.329 -0.579 RESID 116 (Q): CB 28.325 28.325 28.126 0.199 RESID 116 (Q): H 7.999 7.999 8.416 -0.417 RESID 117 (K): N 119.290 119.290 120.155 -0.865 RESID 117 (K): HA 3.966 3.966 4.289 -0.323 RESID 117 (K): C 178.407 178.407 179.061 -0.654 RESID 117 (K): CA 59.059 59.059 58.136 0.923 RESID 117 (K): CB 32.020 32.020 32.292 -0.272 RESID 117 (K): H 7.745 7.745 7.992 -0.247 RESID 118 (L): N 117.143 117.143 119.860 -2.717 RESID 118 (L): HA 3.639 3.639 4.066 -0.427 RESID 118 (L): C 178.387 178.387 178.300 0.087 RESID 118 (L): CA 58.993 58.993 57.498 1.495 RESID 118 (L): CB 40.814 40.814 41.451 -0.637 RESID 118 (L): H 6.946 6.946 7.646 -0.700 RESID 119 (V): N 117.817 117.817 120.390 -2.573 RESID 119 (V): HA 3.933 3.933 3.804 0.129 RESID 119 (V): C 181.923 181.923 178.984 2.939 RESID 119 (V): CA 65.189 65.189 66.305 -1.116 RESID 119 (V): CB 31.533 31.533 30.824 0.709 RESID 119 (V): H 7.226 7.226 8.133 -0.907 RESID 120 (D): N 124.253 124.253 120.968 3.285 RESID 120 (D): HA 4.138 4.138 4.429 -0.291 RESID 120 (D): C 178.176 178.176 177.796 0.380 RESID 120 (D): CA 57.525 57.525 57.029 0.496 RESID 120 (D): CB 40.155 40.155 41.176 -1.021 RESID 120 (D): H 9.072 9.072 8.440 0.632 RESID 121 (E): N 116.083 116.083 117.616 -1.533 RESID 121 (E): HA 4.138 4.138 4.525 -0.387 RESID 121 (E): C 174.770 174.770 176.116 -1.346 RESID 121 (E): CA 55.919 55.919 55.822 0.097 RESID 121 (E): CB 29.110 29.110 30.263 -1.153 RESID 121 (E): H 7.890 7.890 8.049 -0.159 RESID 122 (K): N 116.507 116.507 118.611 -2.104 RESID 122 (K): HA 3.857 3.857 4.224 -0.367 RESID 122 (K): C 175.338 175.338 175.386 -0.048 RESID 122 (K): CA 56.862 56.862 57.281 -0.418 RESID 122 (K): CB 28.704 28.704 30.201 -1.497 RESID 122 (K): H 7.773 7.773 7.765 0.008 RESID 123 (K): N 117.470 117.470 120.321 -2.851 RESID 123 (K): HA 4.343 4.343 4.517 -0.174 RESID 123 (K): C 175.043 175.043 176.268 -1.225 RESID 123 (K): CA 53.438 53.438 54.723 -1.285 RESID 123 (K): CB 33.321 33.321 33.817 -0.496 RESID 123 (K): H 8.313 8.313 8.589 -0.276 RESID 124 (R): N 117.335 117.335 117.629 -0.294 RESID 124 (R): HA 3.910 3.910 4.826 -0.916 RESID 124 (R): C 174.585 174.585 175.667 -1.082 RESID 124 (R): CA 55.658 55.658 55.058 0.600 RESID 124 (R): CB 31.791 31.791 33.009 -1.218 RESID 124 (R): H 7.808 7.808 8.096 -0.288 RESID 125 (F): N 118.241 118.241 118.638 -0.397 RESID 125 (F): HA 4.522 4.522 4.815 -0.293 RESID 125 (F): C 175.775 175.775 174.973 0.802 RESID 125 (F): CA 57.206 57.206 57.206 0.000 RESID 125 (F): CB 41.560 41.560 41.664 -0.104 RESID 125 (F): H 8.751 8.751 8.957 -0.206 RESID 126 (H): N 118.530 118.530 120.354 -1.824 RESID 126 (H): HA 5.353 5.353 5.642 -0.289 RESID 126 (H): C 175.729 175.729 173.865 1.864 RESID 126 (H): CA 54.907 54.907 54.473 0.434 RESID 126 (H): CB 33.130 33.130 33.161 -0.031 RESID 126 (H): H 8.361 8.361 9.346 -0.985 RESID 127 (E): N 131.788 131.788 128.777 3.011 RESID 127 (E): HA 3.882 3.882 4.674 -0.792 RESID 127 (E): C 174.793 174.793 174.875 -0.082 RESID 127 (E): CA 55.035 55.035 53.825 1.210 RESID 127 (E): CB 29.170 29.170 31.306 -2.136 RESID 127 (E): H 8.758 8.758 8.701 0.057 RESID 128 (I): N 128.184 128.184 119.963 8.221 RESID 128 (I): HA 3.985 3.985 4.561 -0.576 RESID 128 (I): C 175.891 175.891 175.282 0.609 RESID 128 (I): CA 60.463 60.463 59.642 0.821 RESID 128 (I): CB 40.488 40.488 40.208 0.280 RESID 128 (I): H 8.703 8.703 8.764 -0.061 RESID 129 (A): N 132.539 132.539 129.573 2.966 RESID 129 (A): HA 3.678 3.678 4.168 -0.490 RESID 129 (A): C 177.344 177.344 177.287 0.057 RESID 129 (A): CA 52.736 52.736 53.234 -0.498 RESID 129 (A): CB 16.845 16.845 17.322 -0.477 RESID 129 (A): H 9.154 9.154 9.010 0.144 RESID 130 (G): N 102.343 102.343 102.986 -0.643 RESID 130 (G): C 173.476 173.476 173.732 -0.256 RESID 130 (G): CA 45.326 45.326 44.391 0.935 RESID 130 (G): H 8.300 8.300 8.325 -0.025 RESID 131 (R): N 119.821 119.821 119.387 0.434 RESID 131 (R): HA 4.407 4.407 4.605 -0.198 RESID 131 (R): C 174.194 174.194 174.495 -0.301 RESID 131 (R): CA 53.757 53.757 53.629 0.128 RESID 131 (R): CB 32.641 32.641 32.305 0.336 RESID 131 (R): H 7.432 7.432 7.592 -0.160 RESID 132 (W): N 121.613 121.613 123.908 -2.295 RESID 132 (W): HA 4.660 4.660 5.408 -0.748 RESID 132 (W): C 177.066 177.066 176.785 0.281 RESID 132 (W): CA 58.036 58.036 56.473 1.563 RESID 132 (W): CB 30.384 30.384 31.321 -0.937 RESID 132 (W): H 8.792 8.792 9.039 -0.247 RESID 133 (T): N 113.385 113.385 111.235 2.150 RESID 133 (T): HA 5.672 5.672 5.805 -0.133 RESID 133 (T): C 174.072 174.072 173.815 0.257 RESID 133 (T): CA 60.366 60.366 60.263 0.103 RESID 133 (T): CB 74.228 74.228 72.497 1.731 RESID 133 (T): H 8.717 8.717 9.192 -0.475 RESID 134 (G): N 106.120 106.120 108.799 -2.679 RESID 134 (G): C 171.492 171.492 171.150 0.342 RESID 134 (G): CA 44.672 44.672 45.117 -0.445 RESID 134 (G): H 7.801 7.801 8.903 -1.102 RESID 135 (Q): N 121.960 121.960 118.620 3.340 RESID 135 (Q): HA 5.323 5.323 4.735 0.588 RESID 135 (Q): C 174.127 174.127 174.314 -0.187 RESID 135 (Q): CA 55.226 55.226 54.584 0.642 RESID 135 (Q): CB 31.852 31.852 31.353 0.499 RESID 135 (Q): H 6.666 6.666 8.141 -1.475 RESID 136 (C): N 127.144 127.144 121.456 5.688 RESID 136 (C): HA 4.392 4.392 4.641 -0.249 RESID 136 (C): C 174.515 174.515 176.361 -1.846 RESID 136 (C): CA 58.044 58.044 56.720 1.324 RESID 136 (C): CB 30.910 30.910 28.874 2.036 RESID 136 (C): H 9.059 9.059 8.693 0.366 RESID 137 (A): N 120.727 120.727 128.446 -7.719 RESID 137 (A): HA 4.046 4.046 4.240 -0.194 RESID 137 (A): C 180.471 180.471 178.782 1.689 RESID 137 (A): CA 55.263 55.263 55.143 0.120 RESID 137 (A): CB 18.824 18.824 19.039 -0.215 RESID 137 (A): H 9.421 9.421 8.756 0.665 RESID 138 (N): N 118.029 118.029 116.421 1.608 RESID 138 (N): HA 4.350 4.350 4.422 -0.072 RESID 138 (N): C 177.697 177.697 176.392 1.305 RESID 138 (N): CA 55.929 55.929 56.531 -0.602 RESID 138 (N): CB 39.005 39.005 38.865 0.140 RESID 138 (N): H 8.402 8.402 8.930 -0.528 RESID 139 (C): N 124.099 124.099 114.494 9.605 RESID 139 (C): HA 3.806 3.806 4.806 -1.000 RESID 139 (C): C 176.922 176.922 177.390 -0.468 RESID 139 (C): CA 63.337 63.337 58.317 5.020 RESID 139 (C): CB 29.362 29.362 26.931 2.431 RESID 139 (C): H 8.566 8.566 7.776 0.790 RESID 140 (W): N 121.992 121.992 124.494 -2.502 RESID 140 (W): HA 4.074 4.074 4.327 -0.253 RESID 140 (W): C 177.459 177.459 178.153 -0.694 RESID 140 (W): CA 58.734 58.734 60.333 -1.599 RESID 140 (W): CB 29.268 29.268 28.947 0.321 RESID 140 (W): H 8.089 8.089 8.073 0.016 RESID 141 (Q): N 119.840 119.840 117.336 2.504 RESID 141 (Q): HA 3.806 3.806 3.799 0.007 RESID 141 (Q): C 176.723 176.723 178.050 -1.327 RESID 141 (Q): CA 57.206 57.206 58.445 -1.239 RESID 141 (Q): CB 28.640 28.640 27.732 0.908 RESID 141 (Q): H 7.890 7.890 8.134 -0.244 RESID 142 (R): N 120.052 120.052 116.603 3.449 RESID 142 (R): HA 3.972 3.972 4.346 -0.374 RESID 142 (R): C 177.244 177.244 176.920 0.324 RESID 142 (R): CA 57.270 57.270 56.231 1.039 RESID 142 (R): CB 30.257 30.257 30.201 0.056 RESID 142 (R): H 7.801 7.801 7.800 0.001 RESID 143 (T): N 113.500 113.500 114.138 -0.638 RESID 143 (T): HA 4.037 4.037 4.526 -0.489 RESID 143 (T): C 174.825 174.825 172.808 2.017 RESID 143 (T): CA 62.851 62.851 62.089 0.762 RESID 143 (T): CB 69.717 69.717 69.811 -0.094 RESID 143 (T): H 7.821 7.821 8.109 -0.288 RESID 144 (R): N 122.846 122.846 120.997 1.849 RESID 144 (R): HA 4.005 4.005 4.398 -0.393 RESID 144 (R): C 176.534 176.534 174.667 1.867 RESID 144 (R): CA 56.504 56.504 54.028 2.476 RESID 144 (R): CB 30.320 30.320 31.946 -1.626 RESID 144 (R): H 7.931 7.931 7.333 0.598 RESID 145 (Q): N 121.054 121.054 122.714 -1.660 RESID 145 (Q): HA 4.010 4.010 4.228 -0.218 RESID 145 (Q): C 176.146 176.146 175.526 0.620 RESID 145 (Q): CA 56.057 56.057 55.801 0.256 RESID 145 (Q): CB 29.170 29.170 29.593 -0.423 RESID 145 (Q): H 8.177 8.177 8.426 -0.249 RESID 146 (R): N 121.748 121.748 120.448 1.300 RESID 146 (R): HA 3.976 3.976 4.102 -0.126 RESID 146 (R): C 176.046 176.046 176.813 -0.767 RESID 146 (R): CA 56.312 56.312 55.990 0.322 RESID 146 (R): CB 30.511 30.511 28.844 1.667 RESID 146 (R): H 8.197 8.197 8.411 -0.214 RESID 147 (N): N 119.204 119.204 121.625 -2.421 RESID 147 (N): HA 4.451 4.451 4.598 -0.147 RESID 147 (N): C 175.207 175.207 174.860 0.347 RESID 147 (N): CA 53.247 53.247 52.892 0.355 RESID 147 (N): CB 38.558 38.558 39.026 -0.468 RESID 147 (N): H 8.313 8.313 8.521 -0.208 RESID 148 (E): N 120.919 120.919 119.186 1.733 RESID 148 (E): HA 4.087 4.087 4.308 -0.221 RESID 148 (E): C 176.534 176.534 176.788 -0.254 RESID 148 (E): CA 56.759 56.759 56.364 0.395 RESID 148 (E): CB 30.128 30.128 30.054 0.074 RESID 148 (E): H 8.252 8.252 7.855 0.397 RESID 149 (T): N 114.946 114.946 118.948 -4.002 RESID 149 (T): HA 4.052 4.052 4.249 -0.197 RESID 149 (T): C 174.203 174.203 173.874 0.329 RESID 149 (T): CA 62.066 62.066 63.951 -1.885 RESID 149 (T): CB 69.651 69.651 67.432 2.219 RESID 149 (T): H 8.033 8.033 8.574 -0.541 RESID 150 (Q): N 123.810 123.810 121.366 2.444 RESID 150 (Q): HA 4.151 4.151 4.578 -0.427 RESID 150 (Q): C 174.893 174.893 175.616 -0.723 RESID 150 (Q): CA 55.801 55.801 56.411 -0.610 RESID 150 (Q): CB 29.362 29.362 31.698 -2.336 RESID 150 (Q): H 8.231 8.231 8.982 -0.751 N HA C CA CB H RESID 79 (M): -1.493 -0.101 -0.369 0.328 -1.141 -0.526 RESID 80 (S): 1.230 -0.326 0.221 -0.798 0.327 0.158 RESID 81 (R): -5.839 -0.246 0.449 3.199 1.115 -0.270 RESID 82 (S): -2.016 -0.493 0.380 0.236 0.214 -0.508 RESID 83 (V): -3.265 -0.382 0.810 -1.709 1.041 0.101 RESID 84 (Y): -0.477 -0.275 0.516 0.280 -1.611 0.230 RESID 85 (G): -0.282 ----- -0.559 0.575 ----- 2.343 RESID 86 (T): -6.272 -0.387 1.017 -1.234 -0.533 0.016 RESID 87 (T): 1.214 -0.340 -0.855 -1.105 -0.351 -1.148 RESID 88 (L): 0.582 -0.558 0.767 -0.926 -0.286 -0.054 RESID 89 (E): 1.463 -0.171 0.161 0.141 -0.071 -0.368 RESID 90 (A): -0.175 -0.380 1.031 -0.120 -0.689 -0.352 RESID 91 (I): -2.531 -0.186 0.059 -1.228 0.946 -0.654 RESID 92 (T): -6.667 -0.412 0.980 -1.836 1.855 -0.624 RESID 93 (K): 3.094 -0.520 -0.086 -0.294 -2.030 -0.045 RESID 94 (K): -0.301 -0.279 -1.846 0.367 2.248 0.062 RESID 95 (S): -8.022 -0.394 0.652 -2.093 0.447 -0.916 RESID 96 (L): 1.898 -0.289 0.497 -0.585 0.656 0.558 RESID 97 (Y): -3.027 -0.391 -1.511 -1.254 -1.122 -0.678 RESID 98 (D): -2.226 -0.017 -0.983 -0.641 0.292 -0.270 RESID 99 (L): -0.778 -0.306 0.530 -1.018 1.587 -0.895 RESID 100 (S): ----- -0.174 -0.534 -0.793 -0.934 ----- RESID 101 (I): 0.190 -0.173 -0.504 -0.850 1.351 0.611 RESID 102 (R): -1.530 -0.328 0.217 -0.205 0.020 -0.846 RESID 103 (C): 0.364 -0.437 1.780 -0.134 3.505 -0.477 RESID 104 (H): -0.972 -0.432 -1.527 0.199 -0.354 -0.585 RESID 105 (R): 4.899 -0.330 0.420 -0.021 -1.809 0.452 RESID 106 (C): 1.273 -0.252 1.537 0.979 2.686 0.094 RESID 107 (Q): 0.400 0.009 -0.291 0.971 -0.115 -1.181 RESID 108 (R): 3.772 -0.383 2.649 2.309 -0.639 0.296 RESID 109 (P): ----- -0.523 0.596 0.361 -0.846 ----- RESID 110 (L): -0.373 -0.126 0.594 -0.629 0.916 0.669 RESID 111 (G): -0.281 ----- -0.861 0.351 ----- 0.136 RESID 112 (P): ----- -0.269 0.281 0.183 -0.467 ----- RESID 113 (E): -0.084 -0.206 0.453 -0.291 -0.706 -0.174 RESID 114 (E): 1.458 -0.315 0.785 0.000 1.688 -0.310 RESID 115 (K): -0.830 -0.313 -1.846 0.657 0.304 -0.587 RESID 116 (Q): -1.430 -0.501 -1.376 -0.579 0.199 -0.417 RESID 117 (K): -0.865 -0.323 -0.654 0.923 -0.272 -0.247 RESID 118 (L): -2.717 -0.427 0.087 1.495 -0.637 -0.700 RESID 119 (V): -2.573 0.129 2.939 -1.116 0.709 -0.907 RESID 120 (D): 3.285 -0.291 0.380 0.496 -1.021 0.632 RESID 121 (E): -1.533 -0.387 -1.346 0.097 -1.153 -0.159 RESID 122 (K): -2.104 -0.367 -0.048 -0.418 -1.497 0.008 RESID 123 (K): -2.851 -0.174 -1.225 -1.285 -0.496 -0.276 RESID 124 (R): -0.294 -0.916 -1.082 0.600 -1.218 -0.288 RESID 125 (F): -0.397 -0.293 0.802 0.000 -0.104 -0.206 RESID 126 (H): -1.824 -0.289 1.864 0.434 -0.031 -0.985 RESID 127 (E): 3.011 -0.792 -0.082 1.210 -2.136 0.057 RESID 128 (I): 8.221 -0.576 0.609 0.821 0.280 -0.061 RESID 129 (A): 2.966 -0.490 0.057 -0.498 -0.477 0.144 RESID 130 (G): -0.643 ----- -0.256 0.935 ----- -0.025 RESID 131 (R): 0.434 -0.198 -0.301 0.128 0.336 -0.160 RESID 132 (W): -2.295 -0.748 0.281 1.563 -0.937 -0.247 RESID 133 (T): 2.150 -0.133 0.257 0.103 1.731 -0.475 RESID 134 (G): -2.679 ----- 0.342 -0.445 ----- -1.102 RESID 135 (Q): 3.340 0.588 -0.187 0.642 0.499 -1.475 RESID 136 (C): 5.688 -0.249 -1.846 1.324 2.036 0.366 RESID 137 (A): -7.719 -0.194 1.689 0.120 -0.215 0.665 RESID 138 (N): 1.608 -0.072 1.305 -0.602 0.140 -0.528 RESID 139 (C): 9.605 -1.000 -0.468 5.020 2.431 0.790 RESID 140 (W): -2.502 -0.253 -0.694 -1.599 0.321 0.016 RESID 141 (Q): 2.504 0.007 -1.327 -1.239 0.908 -0.244 RESID 142 (R): 3.449 -0.374 0.324 1.039 0.056 0.001 RESID 143 (T): -0.638 -0.489 2.017 0.762 -0.094 -0.288 RESID 144 (R): 1.849 -0.393 1.867 2.476 -1.626 0.598 RESID 145 (Q): -1.660 -0.218 0.620 0.256 -0.423 -0.249 RESID 146 (R): 1.300 -0.126 -0.767 0.322 1.667 -0.214 RESID 147 (N): -2.421 -0.147 0.347 0.355 -0.468 -0.208 RESID 148 (E): 1.733 -0.221 -0.254 0.395 0.074 0.397 RESID 149 (T): -4.002 -0.197 0.329 -1.885 2.219 -0.541 RESID 150 (Q): 2.444 -0.427 -0.723 -0.610 -2.336 -0.751 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 69 Average Difference: 0.191 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 77 Average Difference: 0.275 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 73 Average Difference: -0.137 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 73 Average Difference: -0.073 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 69 Average Difference: -0.089 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 69 Average Difference: 0.186 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.725 -0.378 RESID 78 (H): C 175.140 175.140 174.325 0.815 RESID 78 (H): CA 56.358 56.358 54.922 1.436 RESID 78 (H): CB 30.889 30.889 29.291 1.598 RESID 79 (M): N 122.047 122.047 119.271 2.776 RESID 79 (M): HA 4.344 4.344 4.677 -0.333 RESID 79 (M): C 175.632 175.632 174.055 1.577 RESID 79 (M): CA 55.001 55.001 56.321 -1.320 RESID 79 (M): CB 32.569 32.569 35.277 -2.708 RESID 79 (M): H 8.080 8.080 7.529 0.551 RESID 80 (S): N 118.202 118.202 116.645 1.557 RESID 80 (S): HA 4.176 4.176 5.574 -1.398 RESID 80 (S): C 174.383 174.383 173.541 0.842 RESID 80 (S): CA 58.292 58.292 57.305 0.987 RESID 80 (S): CB 63.528 63.528 64.789 -1.261 RESID 80 (S): H 8.382 8.382 8.107 0.275 RESID 81 (R): N 121.228 121.228 125.193 -3.965 RESID 81 (R): HA 4.327 4.327 4.486 -0.159 RESID 81 (R): C 175.037 175.037 174.287 0.750 RESID 81 (R): CA 56.631 56.631 54.937 1.694 RESID 81 (R): CB 33.641 33.641 34.318 -0.677 RESID 81 (R): H 7.978 7.978 8.400 -0.422 RESID 82 (S): N 118.087 118.087 119.749 -1.662 RESID 82 (S): HA 5.417 5.417 5.707 -0.290 RESID 82 (S): C 174.388 174.388 173.666 0.722 RESID 82 (S): CA 57.461 57.461 56.821 0.640 RESID 82 (S): CB 64.295 64.295 63.796 0.499 RESID 82 (S): H 8.272 8.272 8.553 -0.281 RESID 83 (V): N 115.639 115.639 118.406 -2.767 RESID 83 (V): HA 4.662 4.662 4.736 -0.074 RESID 83 (V): C 174.683 174.683 174.011 0.672 RESID 83 (V): CA 58.077 58.077 59.721 -1.644 RESID 83 (V): CB 36.499 36.499 35.414 1.085 RESID 83 (V): H 8.765 8.765 8.492 0.273 RESID 84 (Y): N 119.744 119.744 118.494 1.250 RESID 84 (Y): HA 4.752 4.752 5.220 -0.468 RESID 84 (Y): C 178.164 178.164 178.386 -0.222 RESID 84 (Y): CA 58.228 58.228 58.214 0.014 RESID 84 (Y): CB 38.941 38.941 39.210 -0.269 RESID 84 (Y): H 8.382 8.382 7.806 0.576 RESID 85 (G): N 110.032 110.032 109.267 0.765 RESID 85 (G): C 174.644 174.644 175.501 -0.857 RESID 85 (G): CA 48.393 48.393 47.471 0.922 RESID 85 (G): H 10.672 10.672 9.340 1.332 RESID 86 (T): N 111.381 111.381 115.715 -4.334 RESID 86 (T): HA 3.910 3.910 4.054 -0.144 RESID 86 (T): C 177.451 177.451 176.282 1.169 RESID 86 (T): CA 64.747 64.747 65.566 -0.819 RESID 86 (T): CB 68.016 68.016 68.332 -0.316 RESID 86 (T): H 8.074 8.074 8.276 -0.202 RESID 87 (T): N 120.650 120.650 118.949 1.701 RESID 87 (T): HA 3.831 3.831 4.326 -0.495 RESID 87 (T): C 175.137 175.137 175.805 -0.668 RESID 87 (T): CA 65.061 65.061 65.818 -0.757 RESID 87 (T): CB 68.510 68.510 69.017 -0.507 RESID 87 (T): H 6.919 6.919 8.122 -1.203 RESID 88 (L): N 123.348 123.348 123.087 0.261 RESID 88 (L): HA 3.223 3.223 3.806 -0.583 RESID 88 (L): C 179.473 179.473 179.144 0.329 RESID 88 (L): CA 57.525 57.525 58.454 -0.929 RESID 88 (L): CB 40.410 40.410 40.728 -0.318 RESID 88 (L): H 7.780 7.780 8.033 -0.253 RESID 89 (E): N 119.359 119.359 118.501 0.858 RESID 89 (E): HA 3.908 3.908 4.040 -0.132 RESID 89 (E): C 178.952 178.952 178.640 0.312 RESID 89 (E): CA 59.122 59.122 59.435 -0.313 RESID 89 (E): CB 29.170 29.170 28.930 0.240 RESID 89 (E): H 7.736 7.736 8.163 -0.427 RESID 90 (A): N 122.172 122.172 121.232 0.940 RESID 90 (A): HA 3.882 3.882 4.226 -0.344 RESID 90 (A): C 180.416 180.416 180.091 0.325 RESID 90 (A): CA 54.652 54.652 54.574 0.078 RESID 90 (A): CB 17.930 17.930 18.552 -0.622 RESID 90 (A): H 7.069 7.069 7.181 -0.112 RESID 91 (I): N 116.892 116.892 118.170 -1.278 RESID 91 (I): HA 3.537 3.537 3.812 -0.275 RESID 91 (I): C 178.374 178.374 178.825 -0.451 RESID 91 (I): CA 64.806 64.806 64.097 0.709 RESID 91 (I): CB 39.261 39.261 37.037 2.224 RESID 91 (I): H 8.190 8.190 8.691 -0.501 RESID 92 (T): N 107.469 107.469 114.482 -7.013 RESID 92 (T): HA 3.857 3.857 4.245 -0.388 RESID 92 (T): C 175.415 175.415 174.634 0.781 RESID 92 (T): CA 62.826 62.826 64.562 -1.736 RESID 92 (T): CB 71.064 71.064 69.215 1.849 RESID 92 (T): H 7.500 7.500 7.969 -0.469 RESID 93 (K): N 116.931 116.931 115.560 1.371 RESID 93 (K): HA 3.588 3.588 4.105 -0.517 RESID 93 (K): C 174.891 174.891 175.016 -0.125 RESID 93 (K): CA 57.293 57.293 57.285 0.008 RESID 93 (K): CB 28.848 28.848 31.268 -2.420 RESID 93 (K): H 7.602 7.602 7.657 -0.055 RESID 94 (K): N 118.742 118.742 117.951 0.791 RESID 94 (K): HA 4.266 4.266 4.592 -0.326 RESID 94 (K): C 174.268 174.268 175.514 -1.246 RESID 94 (K): CA 54.077 54.077 54.554 -0.477 RESID 94 (K): CB 36.578 36.578 35.937 0.641 RESID 94 (K): H 7.541 7.541 7.538 0.003 RESID 95 (S): N 112.229 112.229 119.237 -7.008 RESID 95 (S): HA 4.049 4.049 4.741 -0.692 RESID 95 (S): C 176.801 176.801 175.866 0.935 RESID 95 (S): CA 56.769 56.769 59.148 -2.379 RESID 95 (S): CB 63.965 63.965 63.898 0.067 RESID 95 (S): H 8.095 8.095 8.764 -0.669 RESID 96 (L): N 125.872 125.872 124.267 1.605 RESID 96 (L): HA 3.423 3.423 3.713 -0.290 RESID 96 (L): C 178.974 178.974 178.564 0.410 RESID 96 (L): CA 57.461 57.461 58.374 -0.913 RESID 96 (L): CB 41.943 41.943 41.332 0.611 RESID 96 (L): H 9.681 9.681 9.353 0.328 RESID 97 (Y): N 115.081 115.081 117.335 -2.254 RESID 97 (Y): HA 3.614 3.614 4.010 -0.396 RESID 97 (Y): C 175.808 175.808 177.227 -1.419 RESID 97 (Y): CA 60.300 60.300 61.350 -1.050 RESID 97 (Y): CB 37.153 37.153 38.294 -1.141 RESID 97 (Y): H 7.650 7.650 8.220 -0.570 RESID 98 (D): N 117.258 117.258 118.659 -1.401 RESID 98 (D): HA 4.368 4.368 4.417 -0.049 RESID 98 (D): C 176.124 176.124 176.659 -0.535 RESID 98 (D): CA 54.873 54.873 55.489 -0.616 RESID 98 (D): CB 41.861 41.861 41.924 -0.063 RESID 98 (D): H 7.391 7.391 7.662 -0.271 RESID 99 (L): N 122.018 122.018 122.477 -0.459 RESID 99 (L): HA 3.945 3.945 4.264 -0.319 RESID 99 (L): C 175.802 175.802 175.260 0.542 RESID 99 (L): CA 54.285 54.285 55.241 -0.956 RESID 99 (L): CB 43.953 43.953 42.098 1.855 RESID 99 (L): H 6.973 6.973 7.851 -0.878 RESID 100 (S): HA 4.221 4.221 4.537 -0.316 RESID 100 (S): C 173.633 173.633 173.824 -0.191 RESID 100 (S): CA 57.334 57.334 57.985 -0.651 RESID 100 (S): CB 61.954 61.954 63.230 -1.276 RESID 101 (I): N 128.955 128.955 127.002 1.953 RESID 101 (I): HA 4.304 4.304 4.710 -0.406 RESID 101 (I): C 174.538 174.538 174.993 -0.455 RESID 101 (I): CA 59.633 59.633 59.836 -0.203 RESID 101 (I): CB 40.729 40.729 41.785 -1.056 RESID 101 (I): H 8.450 8.450 8.098 0.352 RESID 102 (R): N 124.504 124.504 121.725 2.779 RESID 102 (R): HA 4.765 4.765 5.553 -0.788 RESID 102 (R): C 175.580 175.580 175.000 0.580 RESID 102 (R): CA 54.013 54.013 53.854 0.159 RESID 102 (R): CB 32.938 32.938 34.258 -1.320 RESID 102 (R): H 7.650 7.650 8.221 -0.571 RESID 103 (C): N 123.039 123.039 121.326 1.713 RESID 103 (C): HA 4.330 4.330 5.015 -0.685 RESID 103 (C): C 178.309 178.309 176.646 1.663 RESID 103 (C): CA 58.611 58.611 58.297 0.314 RESID 103 (C): CB 30.803 30.803 27.657 3.146 RESID 103 (C): H 8.505 8.505 8.747 -0.242 RESID 104 (H): N 128.205 128.205 129.399 -1.194 RESID 104 (H): HA 3.988 3.988 4.299 -0.311 RESID 104 (H): C 174.578 174.578 176.012 -1.434 RESID 104 (H): CA 58.611 58.611 58.955 -0.344 RESID 104 (H): CB 29.409 29.409 30.096 -0.687 RESID 104 (H): H 8.687 8.687 9.305 -0.618 RESID 105 (R): N 122.904 122.904 118.155 4.749 RESID 105 (R): HA 4.074 4.074 4.312 -0.238 RESID 105 (R): C 177.144 177.144 176.496 0.648 RESID 105 (R): CA 57.927 57.927 56.788 1.139 RESID 105 (R): CB 30.044 30.044 31.433 -1.389 RESID 105 (R): H 8.313 8.313 7.890 0.423 RESID 106 (C): N 117.302 117.302 116.950 0.352 RESID 106 (C): HA 4.611 4.611 4.766 -0.155 RESID 106 (C): C 176.169 176.169 175.015 1.154 RESID 106 (C): CA 59.123 59.123 58.710 0.413 RESID 106 (C): CB 31.987 31.987 29.112 2.875 RESID 106 (C): H 7.774 7.774 7.626 0.148 RESID 107 (Q): N 114.676 114.676 114.778 -0.102 RESID 107 (Q): HA 3.972 3.972 3.959 0.013 RESID 107 (Q): C 174.214 174.214 175.226 -1.012 RESID 107 (Q): CA 58.012 58.012 57.152 0.860 RESID 107 (Q): CB 25.775 25.775 25.762 0.013 RESID 107 (Q): H 7.445 7.445 8.687 -1.242 RESID 108 (R): N 123.216 123.216 121.111 2.105 RESID 108 (R): HA 4.418 4.418 4.505 -0.087 RESID 108 (R): C 176.328 176.328 174.399 1.929 RESID 108 (R): CA 55.812 55.812 54.877 0.935 RESID 108 (R): CB 29.930 29.930 30.813 -0.883 RESID 108 (R): H 8.198 8.198 8.040 0.158 RESID 109 (P): HA 4.328 4.328 4.758 -0.430 RESID 109 (P): C 177.207 177.207 176.474 0.733 RESID 109 (P): CA 62.890 62.890 62.816 0.074 RESID 109 (P): CB 31.342 31.342 32.273 -0.931 RESID 110 (L): N 125.120 125.120 125.544 -0.424 RESID 110 (L): HA 4.202 4.202 4.470 -0.268 RESID 110 (L): C 178.519 178.519 177.563 0.956 RESID 110 (L): CA 55.226 55.226 54.919 0.307 RESID 110 (L): CB 42.773 42.773 41.699 1.074 RESID 110 (L): H 8.970 8.970 8.751 0.219 RESID 111 (G): N 110.726 110.726 109.362 1.364 RESID 111 (G): C 172.771 172.771 173.706 -0.935 RESID 111 (G): CA 44.093 44.093 43.856 0.237 RESID 111 (G): H 9.243 9.243 8.546 0.697 RESID 112 (P): HA 3.910 3.910 4.439 -0.529 RESID 112 (P): C 179.071 179.071 178.127 0.944 RESID 112 (P): CA 65.955 65.955 64.467 1.488 RESID 112 (P): CB 31.405 31.405 32.092 -0.687 RESID 113 (E): N 117.470 117.470 120.286 -2.816 RESID 113 (E): HA 3.933 3.933 4.087 -0.154 RESID 113 (E): C 179.695 179.695 178.452 1.243 RESID 113 (E): CA 59.633 59.633 60.339 -0.706 RESID 113 (E): CB 27.957 27.957 29.258 -1.301 RESID 113 (E): H 8.895 8.895 8.849 0.046 RESID 114 (E): N 120.592 120.592 118.773 1.819 RESID 114 (E): HA 3.831 3.831 4.139 -0.308 RESID 114 (E): C 179.784 179.784 179.154 0.630 RESID 114 (E): CA 59.058 59.058 59.681 -0.623 RESID 114 (E): CB 31.022 31.022 29.305 1.717 RESID 114 (E): H 7.404 7.404 8.751 -1.347 RESID 115 (K): N 119.050 119.050 119.392 -0.342 RESID 115 (K): HA 3.754 3.754 4.264 -0.510 RESID 115 (K): C 177.260 177.260 179.745 -2.485 RESID 115 (K): CA 60.591 60.591 59.598 0.993 RESID 115 (K): CB 32.747 32.747 32.274 0.473 RESID 115 (K): H 7.787 7.787 7.575 0.212 RESID 116 (Q): N 116.815 116.815 118.893 -2.078 RESID 116 (Q): HA 3.652 3.652 4.231 -0.579 RESID 116 (Q): C 177.326 177.326 178.482 -1.156 RESID 116 (Q): CA 57.750 57.750 58.699 -0.949 RESID 116 (Q): CB 28.325 28.325 28.661 -0.336 RESID 116 (Q): H 7.999 7.999 8.168 -0.169 RESID 117 (K): N 119.290 119.290 120.683 -1.393 RESID 117 (K): HA 3.966 3.966 4.279 -0.313 RESID 117 (K): C 178.407 178.407 179.475 -1.068 RESID 117 (K): CA 59.059 59.059 58.314 0.745 RESID 117 (K): CB 32.020 32.020 32.383 -0.363 RESID 117 (K): H 7.745 7.745 8.068 -0.323 RESID 118 (L): N 117.143 117.143 119.688 -2.545 RESID 118 (L): HA 3.639 3.639 4.110 -0.471 RESID 118 (L): C 178.387 178.387 178.449 -0.062 RESID 118 (L): CA 58.993 58.993 57.800 1.193 RESID 118 (L): CB 40.814 40.814 41.511 -0.697 RESID 118 (L): H 6.946 6.946 8.537 -1.591 RESID 119 (V): N 117.817 117.817 120.387 -2.570 RESID 119 (V): HA 3.933 3.933 3.736 0.197 RESID 119 (V): C 181.923 181.923 178.861 3.062 RESID 119 (V): CA 65.189 65.189 66.541 -1.352 RESID 119 (V): CB 31.533 31.533 31.729 -0.196 RESID 119 (V): H 7.226 7.226 7.646 -0.420 RESID 120 (D): N 124.253 124.253 121.407 2.846 RESID 120 (D): HA 4.138 4.138 4.407 -0.270 RESID 120 (D): C 178.176 178.176 177.982 0.194 RESID 120 (D): CA 57.525 57.525 57.703 -0.178 RESID 120 (D): CB 40.155 40.155 41.102 -0.947 RESID 120 (D): H 9.072 9.072 8.659 0.413 RESID 121 (E): N 116.083 116.083 117.368 -1.285 RESID 121 (E): HA 4.138 4.138 4.461 -0.323 RESID 121 (E): C 174.770 174.770 175.800 -1.030 RESID 121 (E): CA 55.919 55.919 55.792 0.127 RESID 121 (E): CB 29.110 29.110 29.953 -0.844 RESID 121 (E): H 7.890 7.890 8.060 -0.170 RESID 122 (K): N 116.507 116.507 117.109 -0.602 RESID 122 (K): HA 3.857 3.857 4.002 -0.145 RESID 122 (K): C 175.338 175.338 175.722 -0.384 RESID 122 (K): CA 56.862 56.862 57.234 -0.372 RESID 122 (K): CB 28.704 28.704 29.855 -1.151 RESID 122 (K): H 7.773 7.773 7.732 0.041 RESID 123 (K): N 117.470 117.470 118.717 -1.247 RESID 123 (K): HA 4.343 4.343 4.662 -0.319 RESID 123 (K): C 175.043 175.043 175.954 -0.911 RESID 123 (K): CA 53.438 53.438 54.267 -0.829 RESID 123 (K): CB 33.321 33.321 34.462 -1.141 RESID 123 (K): H 8.313 8.313 8.556 -0.243 RESID 124 (R): N 117.335 117.335 117.842 -0.507 RESID 124 (R): HA 3.910 3.910 4.880 -0.970 RESID 124 (R): C 174.585 174.585 175.668 -1.083 RESID 124 (R): CA 55.658 55.658 55.002 0.656 RESID 124 (R): CB 31.791 31.791 32.843 -1.052 RESID 124 (R): H 7.808 7.808 8.104 -0.296 RESID 125 (F): N 118.241 118.241 119.307 -1.066 RESID 125 (F): HA 4.522 4.522 4.770 -0.248 RESID 125 (F): C 175.775 175.775 174.893 0.882 RESID 125 (F): CA 57.206 57.206 57.313 -0.107 RESID 125 (F): CB 41.560 41.560 41.179 0.381 RESID 125 (F): H 8.751 8.751 8.788 -0.037 RESID 126 (H): N 118.530 118.530 120.447 -1.917 RESID 126 (H): HA 5.353 5.353 5.574 -0.221 RESID 126 (H): C 175.729 175.729 173.753 1.976 RESID 126 (H): CA 54.907 54.907 54.288 0.619 RESID 126 (H): CB 33.130 33.130 33.167 -0.037 RESID 126 (H): H 8.361 8.361 9.162 -0.801 RESID 127 (E): N 131.788 131.788 127.882 3.906 RESID 127 (E): HA 3.882 3.882 4.339 -0.457 RESID 127 (E): C 174.793 174.793 175.371 -0.578 RESID 127 (E): CA 55.035 55.035 54.237 0.798 RESID 127 (E): CB 29.170 29.170 30.935 -1.765 RESID 127 (E): H 8.758 8.758 8.740 0.018 RESID 128 (I): N 128.184 128.184 121.228 6.956 RESID 128 (I): HA 3.985 3.985 5.273 -1.288 RESID 128 (I): C 175.891 175.891 175.587 0.304 RESID 128 (I): CA 60.463 60.463 58.958 1.506 RESID 128 (I): CB 40.488 40.488 38.333 2.155 RESID 128 (I): H 8.703 8.703 8.902 -0.199 RESID 129 (A): N 132.539 132.539 130.490 2.049 RESID 129 (A): HA 3.678 3.678 3.945 -0.267 RESID 129 (A): C 177.344 177.344 177.260 0.084 RESID 129 (A): CA 52.736 52.736 52.809 -0.073 RESID 129 (A): CB 16.845 16.845 16.578 0.267 RESID 129 (A): H 9.154 9.154 8.924 0.230 RESID 130 (G): N 102.343 102.343 103.808 -1.465 RESID 130 (G): C 173.476 173.476 174.328 -0.852 RESID 130 (G): CA 45.326 45.326 45.021 0.305 RESID 130 (G): H 8.300 8.300 8.515 -0.215 RESID 131 (R): N 119.821 119.821 121.490 -1.669 RESID 131 (R): HA 4.407 4.407 4.664 -0.257 RESID 131 (R): C 174.194 174.194 174.998 -0.804 RESID 131 (R): CA 53.757 53.757 53.746 0.011 RESID 131 (R): CB 32.641 32.641 31.331 1.310 RESID 131 (R): H 7.432 7.432 7.701 -0.269 RESID 132 (W): N 121.613 121.613 124.585 -2.972 RESID 132 (W): HA 4.660 4.660 5.334 -0.674 RESID 132 (W): C 177.066 177.066 176.946 0.120 RESID 132 (W): CA 58.036 58.036 56.824 1.212 RESID 132 (W): CB 30.384 30.384 31.068 -0.684 RESID 132 (W): H 8.792 8.792 8.913 -0.121 RESID 133 (T): N 113.385 113.385 115.657 -2.272 RESID 133 (T): HA 5.672 5.672 5.380 0.292 RESID 133 (T): C 174.072 174.072 173.488 0.584 RESID 133 (T): CA 60.366 60.366 62.111 -1.745 RESID 133 (T): CB 74.228 74.228 72.568 1.660 RESID 133 (T): H 8.717 8.717 9.068 -0.351 RESID 134 (G): N 106.120 106.120 109.247 -3.127 RESID 134 (G): C 171.492 171.492 171.182 0.310 RESID 134 (G): CA 44.672 44.672 45.177 -0.505 RESID 134 (G): H 7.801 7.801 8.983 -1.182 RESID 135 (Q): N 121.960 121.960 119.072 2.888 RESID 135 (Q): HA 5.323 5.323 4.715 0.608 RESID 135 (Q): C 174.127 174.127 174.928 -0.801 RESID 135 (Q): CA 55.226 55.226 53.691 1.535 RESID 135 (Q): CB 31.852 31.852 31.624 0.228 RESID 135 (Q): H 6.666 6.666 8.225 -1.559 RESID 136 (C): N 127.144 127.144 120.861 6.283 RESID 136 (C): HA 4.392 4.392 4.856 -0.464 RESID 136 (C): C 174.515 174.515 176.281 -1.766 RESID 136 (C): CA 58.044 58.044 56.499 1.545 RESID 136 (C): CB 30.910 30.910 29.840 1.070 RESID 136 (C): H 9.059 9.059 8.379 0.680 RESID 137 (A): N 120.727 120.727 126.151 -5.424 RESID 137 (A): HA 4.046 4.046 4.186 -0.140 RESID 137 (A): C 180.471 180.471 179.117 1.354 RESID 137 (A): CA 55.263 55.263 55.409 -0.146 RESID 137 (A): CB 18.824 18.824 18.579 0.245 RESID 137 (A): H 9.421 9.421 9.005 0.416 RESID 138 (N): N 118.029 118.029 116.469 1.560 RESID 138 (N): HA 4.350 4.350 4.510 -0.160 RESID 138 (N): C 177.697 177.697 176.616 1.081 RESID 138 (N): CA 55.929 55.929 56.360 -0.431 RESID 138 (N): CB 39.005 39.005 38.464 0.541 RESID 138 (N): H 8.402 8.402 8.433 -0.031 RESID 139 (C): N 124.099 124.099 118.191 5.908 RESID 139 (C): HA 3.806 3.806 4.549 -0.743 RESID 139 (C): C 176.922 176.922 177.115 -0.193 RESID 139 (C): CA 63.337 63.337 61.710 1.627 RESID 139 (C): CB 29.362 29.362 26.993 2.369 RESID 139 (C): H 8.566 8.566 7.982 0.584 RESID 140 (W): N 121.992 121.992 122.447 -0.455 RESID 140 (W): HA 4.074 4.074 4.430 -0.356 RESID 140 (W): C 177.459 177.459 178.512 -1.053 RESID 140 (W): CA 58.734 58.734 59.999 -1.265 RESID 140 (W): CB 29.268 29.268 29.053 0.214 RESID 140 (W): H 8.089 8.089 8.365 -0.276 RESID 141 (Q): N 119.840 119.840 115.732 4.108 RESID 141 (Q): HA 3.806 3.806 3.988 -0.182 RESID 141 (Q): C 176.723 176.723 178.351 -1.628 RESID 141 (Q): CA 57.206 57.206 58.132 -0.926 RESID 141 (Q): CB 28.640 28.640 28.650 -0.010 RESID 141 (Q): H 7.890 7.890 8.814 -0.924 RESID 142 (R): N 120.052 120.052 119.178 0.874 RESID 142 (R): HA 3.972 3.972 4.260 -0.288 RESID 142 (R): C 177.244 177.244 177.140 0.104 RESID 142 (R): CA 57.270 57.270 57.642 -0.372 RESID 142 (R): CB 30.257 30.257 30.251 0.006 RESID 142 (R): H 7.801 7.801 7.451 0.350 RESID 143 (T): N 113.500 113.500 114.179 -0.679 RESID 143 (T): HA 4.037 4.037 4.406 -0.369 RESID 143 (T): C 174.825 174.825 174.376 0.449 RESID 143 (T): CA 62.851 62.851 62.250 0.601 RESID 143 (T): CB 69.717 69.717 69.012 0.705 RESID 143 (T): H 7.821 7.821 7.469 0.352 RESID 144 (R): N 122.846 122.846 122.884 -0.038 RESID 144 (R): HA 4.005 4.005 4.370 -0.365 RESID 144 (R): C 176.534 176.534 175.497 1.037 RESID 144 (R): CA 56.504 56.504 54.434 2.070 RESID 144 (R): CB 30.320 30.320 28.139 2.181 RESID 144 (R): H 7.931 7.931 7.289 0.642 RESID 145 (Q): N 121.054 121.054 122.179 -1.125 RESID 145 (Q): HA 4.010 4.010 4.288 -0.278 RESID 145 (Q): C 176.146 176.146 176.167 -0.021 RESID 145 (Q): CA 56.057 56.057 55.606 0.451 RESID 145 (Q): CB 29.170 29.170 29.668 -0.498 RESID 145 (Q): H 8.177 8.177 7.906 0.271 RESID 146 (R): N 121.748 121.748 125.242 -3.494 RESID 146 (R): HA 3.976 3.976 4.334 -0.358 RESID 146 (R): C 176.046 176.046 175.709 0.337 RESID 146 (R): CA 56.312 56.312 55.380 0.932 RESID 146 (R): CB 30.511 30.511 28.983 1.528 RESID 146 (R): H 8.197 8.197 8.590 -0.393 RESID 147 (N): N 119.204 119.204 122.732 -3.528 RESID 147 (N): HA 4.451 4.451 4.659 -0.208 RESID 147 (N): C 175.207 175.207 174.543 0.664 RESID 147 (N): CA 53.247 53.247 52.733 0.514 RESID 147 (N): CB 38.558 38.558 40.394 -1.836 RESID 147 (N): H 8.313 8.313 8.132 0.181 RESID 148 (E): N 120.919 120.919 120.529 0.390 RESID 148 (E): HA 4.087 4.087 4.246 -0.159 RESID 148 (E): C 176.534 176.534 175.715 0.819 RESID 148 (E): CA 56.759 56.759 56.713 0.046 RESID 148 (E): CB 30.128 30.128 28.018 2.110 RESID 148 (E): H 8.252 8.252 8.704 -0.452 RESID 149 (T): N 114.946 114.946 115.825 -0.879 RESID 149 (T): HA 4.052 4.052 4.554 -0.502 RESID 149 (T): C 174.203 174.203 174.846 -0.643 RESID 149 (T): CA 62.066 62.066 61.452 0.614 RESID 149 (T): CB 69.651 69.651 70.379 -0.728 RESID 149 (T): H 8.033 8.033 8.214 -0.181 RESID 150 (Q): N 123.810 123.810 123.678 0.132 RESID 150 (Q): HA 4.151 4.151 4.502 -0.351 RESID 150 (Q): C 174.893 174.893 174.567 0.326 RESID 150 (Q): CA 55.801 55.801 56.008 -0.207 RESID 150 (Q): CB 29.362 29.362 29.209 0.152 RESID 150 (Q): H 8.231 8.231 8.815 -0.584 N HA C CA CB H RESID 79 (M): 2.776 -0.333 1.577 -1.320 -2.708 0.551 RESID 80 (S): 1.557 -1.398 0.842 0.987 -1.261 0.275 RESID 81 (R): -3.965 -0.159 0.750 1.694 -0.677 -0.422 RESID 82 (S): -1.662 -0.290 0.722 0.640 0.499 -0.281 RESID 83 (V): -2.767 -0.074 0.672 -1.644 1.085 0.273 RESID 84 (Y): 1.250 -0.468 -0.222 0.014 -0.269 0.576 RESID 85 (G): 0.765 ----- -0.857 0.922 ----- 1.332 RESID 86 (T): -4.334 -0.144 1.169 -0.819 -0.316 -0.202 RESID 87 (T): 1.701 -0.495 -0.668 -0.757 -0.507 -1.203 RESID 88 (L): 0.261 -0.583 0.329 -0.929 -0.318 -0.253 RESID 89 (E): 0.858 -0.132 0.312 -0.313 0.240 -0.427 RESID 90 (A): 0.940 -0.344 0.325 0.078 -0.622 -0.112 RESID 91 (I): -1.278 -0.275 -0.451 0.709 2.224 -0.501 RESID 92 (T): -7.013 -0.388 0.781 -1.736 1.849 -0.469 RESID 93 (K): 1.371 -0.517 -0.125 0.008 -2.420 -0.055 RESID 94 (K): 0.791 -0.326 -1.246 -0.477 0.641 0.003 RESID 95 (S): -7.008 -0.692 0.935 -2.379 0.067 -0.669 RESID 96 (L): 1.605 -0.290 0.410 -0.913 0.611 0.328 RESID 97 (Y): -2.254 -0.396 -1.419 -1.050 -1.141 -0.570 RESID 98 (D): -1.401 -0.049 -0.535 -0.616 -0.063 -0.271 RESID 99 (L): -0.459 -0.319 0.542 -0.956 1.855 -0.878 RESID 100 (S): ----- -0.316 -0.191 -0.651 -1.276 ----- RESID 101 (I): 1.953 -0.406 -0.455 -0.203 -1.056 0.352 RESID 102 (R): 2.779 -0.788 0.580 0.159 -1.320 -0.571 RESID 103 (C): 1.713 -0.685 1.663 0.314 3.146 -0.242 RESID 104 (H): -1.194 -0.311 -1.434 -0.344 -0.687 -0.618 RESID 105 (R): 4.749 -0.238 0.648 1.139 -1.389 0.423 RESID 106 (C): 0.352 -0.155 1.154 0.413 2.875 0.148 RESID 107 (Q): -0.102 0.013 -1.012 0.860 0.013 -1.242 RESID 108 (R): 2.105 -0.087 1.929 0.935 -0.883 0.158 RESID 109 (P): ----- -0.430 0.733 0.074 -0.931 ----- RESID 110 (L): -0.424 -0.268 0.956 0.307 1.074 0.219 RESID 111 (G): 1.364 ----- -0.935 0.237 ----- 0.697 RESID 112 (P): ----- -0.529 0.944 1.488 -0.687 ----- RESID 113 (E): -2.816 -0.154 1.243 -0.706 -1.301 0.046 RESID 114 (E): 1.819 -0.308 0.630 -0.623 1.717 -1.347 RESID 115 (K): -0.342 -0.510 -2.485 0.993 0.473 0.212 RESID 116 (Q): -2.078 -0.579 -1.156 -0.949 -0.336 -0.169 RESID 117 (K): -1.393 -0.313 -1.068 0.745 -0.363 -0.323 RESID 118 (L): -2.545 -0.471 -0.062 1.193 -0.697 -1.591 RESID 119 (V): -2.570 0.197 3.062 -1.352 -0.196 -0.420 RESID 120 (D): 2.846 -0.270 0.194 -0.178 -0.947 0.413 RESID 121 (E): -1.285 -0.323 -1.030 0.127 -0.844 -0.170 RESID 122 (K): -0.602 -0.145 -0.384 -0.372 -1.151 0.041 RESID 123 (K): -1.247 -0.319 -0.911 -0.829 -1.141 -0.243 RESID 124 (R): -0.507 -0.970 -1.083 0.656 -1.052 -0.296 RESID 125 (F): -1.066 -0.248 0.882 -0.107 0.381 -0.037 RESID 126 (H): -1.917 -0.221 1.976 0.619 -0.037 -0.801 RESID 127 (E): 3.906 -0.457 -0.578 0.798 -1.765 0.018 RESID 128 (I): 6.956 -1.288 0.304 1.506 2.155 -0.199 RESID 129 (A): 2.049 -0.267 0.084 -0.073 0.267 0.230 RESID 130 (G): -1.465 ----- -0.852 0.305 ----- -0.215 RESID 131 (R): -1.669 -0.257 -0.804 0.011 1.310 -0.269 RESID 132 (W): -2.972 -0.674 0.120 1.212 -0.684 -0.121 RESID 133 (T): -2.272 0.292 0.584 -1.745 1.660 -0.351 RESID 134 (G): -3.127 ----- 0.310 -0.505 ----- -1.182 RESID 135 (Q): 2.888 0.608 -0.801 1.535 0.228 -1.559 RESID 136 (C): 6.283 -0.464 -1.766 1.545 1.070 0.680 RESID 137 (A): -5.424 -0.140 1.354 -0.146 0.245 0.416 RESID 138 (N): 1.560 -0.160 1.081 -0.431 0.541 -0.031 RESID 139 (C): 5.908 -0.743 -0.193 1.627 2.369 0.584 RESID 140 (W): -0.455 -0.356 -1.053 -1.265 0.214 -0.276 RESID 141 (Q): 4.108 -0.182 -1.628 -0.926 -0.010 -0.924 RESID 142 (R): 0.874 -0.288 0.104 -0.372 0.006 0.350 RESID 143 (T): -0.679 -0.369 0.449 0.601 0.705 0.352 RESID 144 (R): -0.038 -0.365 1.037 2.070 2.181 0.642 RESID 145 (Q): -1.125 -0.278 -0.021 0.451 -0.498 0.271 RESID 146 (R): -3.494 -0.358 0.337 0.932 1.528 -0.393 RESID 147 (N): -3.528 -0.208 0.664 0.514 -1.836 0.181 RESID 148 (E): 0.390 -0.159 0.819 0.046 2.110 -0.452 RESID 149 (T): -0.879 -0.502 -0.643 0.614 -0.728 -0.181 RESID 150 (Q): 0.132 -0.351 0.326 -0.207 0.152 -0.584 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 69 Average Difference: 0.156 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 77 Average Difference: 0.330 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 73 Average Difference: -0.113 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 73 Average Difference: -0.063 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 69 Average Difference: -0.072 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 69 Average Difference: 0.164 +/- 0.560 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 78 (H): HA 4.347 4.347 4.643 -0.296 RESID 78 (H): C 175.140 175.140 173.880 1.260 RESID 78 (H): CA 56.358 56.358 54.754 1.604 RESID 78 (H): CB 30.889 30.889 32.001 -1.112 RESID 79 (M): N 122.047 122.047 123.439 -1.392 RESID 79 (M): HA 4.344 4.344 4.410 -0.066 RESID 79 (M): C 175.632 175.632 174.415 1.217 RESID 79 (M): CA 55.001 55.001 56.104 -1.103 RESID 79 (M): CB 32.569 32.569 31.636 0.933 RESID 79 (M): H 8.080 8.080 8.863 -0.783 RESID 80 (S): N 118.202 118.202 120.144 -1.942 RESID 80 (S): HA 4.176 4.176 5.885 -1.709 RESID 80 (S): C 174.383 174.383 173.809 0.574 RESID 80 (S): CA 58.292 58.292 56.952 1.340 RESID 80 (S): CB 63.528 63.528 65.848 -2.320 RESID 80 (S): H 8.382 8.382 8.201 0.181 RESID 81 (R): N 121.228 121.228 124.676 -3.448 RESID 81 (R): HA 4.327 4.327 4.667 -0.340 RESID 81 (R): C 175.037 175.037 174.679 0.358 RESID 81 (R): CA 56.631 56.631 53.622 3.009 RESID 81 (R): CB 33.641 33.641 32.981 0.660 RESID 81 (R): H 7.978 7.978 8.979 -1.001 RESID 82 (S): N 118.087 118.087 118.890 -0.803 RESID 82 (S): HA 5.417 5.417 5.548 -0.131 RESID 82 (S): C 174.388 174.388 173.985 0.403 RESID 82 (S): CA 57.461 57.461 56.861 0.600 RESID 82 (S): CB 64.295 64.295 64.112 0.183 RESID 82 (S): H 8.272 8.272 8.473 -0.201 RESID 83 (V): N 115.639 115.639 119.671 -4.032 RESID 83 (V): HA 4.662 4.662 4.851 -0.189 RESID 83 (V): C 174.683 174.683 173.839 0.844 RESID 83 (V): CA 58.077 58.077 59.740 -1.663 RESID 83 (V): CB 36.499 36.499 34.779 1.720 RESID 83 (V): H 8.765 8.765 8.832 -0.067 RESID 84 (Y): N 119.744 119.744 121.220 -1.476 RESID 84 (Y): HA 4.752 4.752 5.148 -0.396 RESID 84 (Y): C 178.164 178.164 177.568 0.596 RESID 84 (Y): CA 58.228 58.228 57.368 0.860 RESID 84 (Y): CB 38.941 38.941 41.107 -2.166 RESID 84 (Y): H 8.382 8.382 8.030 0.352 RESID 85 (G): N 110.032 110.032 109.597 0.435 RESID 85 (G): C 174.644 174.644 175.338 -0.694 RESID 85 (G): CA 48.393 48.393 47.588 0.805 RESID 85 (G): H 10.672 10.672 8.200 2.472 RESID 86 (T): N 111.381 111.381 116.358 -4.977 RESID 86 (T): HA 3.910 3.910 4.091 -0.181 RESID 86 (T): C 177.451 177.451 176.135 1.316 RESID 86 (T): CA 64.747 64.747 65.894 -1.147 RESID 86 (T): CB 68.016 68.016 68.364 -0.348 RESID 86 (T): H 8.074 8.074 8.033 0.041 RESID 87 (T): N 120.650 120.650 118.390 2.260 RESID 87 (T): HA 3.831 3.831 4.348 -0.517 RESID 87 (T): C 175.137 175.137 175.738 -0.601 RESID 87 (T): CA 65.061 65.061 65.883 -0.823 RESID 87 (T): CB 68.510 68.510 68.930 -0.420 RESID 87 (T): H 6.919 6.919 8.042 -1.123 RESID 88 (L): N 123.348 123.348 123.035 0.313 RESID 88 (L): HA 3.223 3.223 3.897 -0.674 RESID 88 (L): C 179.473 179.473 178.829 0.644 RESID 88 (L): CA 57.525 57.525 58.569 -1.044 RESID 88 (L): CB 40.410 40.410 40.594 -0.184 RESID 88 (L): H 7.780 7.780 7.861 -0.081 RESID 89 (E): N 119.359 119.359 118.315 1.044 RESID 89 (E): HA 3.908 3.908 3.896 0.012 RESID 89 (E): C 178.952 178.952 178.825 0.127 RESID 89 (E): CA 59.122 59.122 59.296 -0.174 RESID 89 (E): CB 29.170 29.170 29.085 0.085 RESID 89 (E): H 7.736 7.736 8.282 -0.546 RESID 90 (A): N 122.172 122.172 122.328 -0.156 RESID 90 (A): HA 3.882 3.882 4.246 -0.364 RESID 90 (A): C 180.416 180.416 179.428 0.988 RESID 90 (A): CA 54.652 54.652 54.027 0.625 RESID 90 (A): CB 17.930 17.930 18.770 -0.841 RESID 90 (A): H 7.069 7.069 7.096 -0.027 RESID 91 (I): N 116.892 116.892 119.174 -2.282 RESID 91 (I): HA 3.537 3.537 3.820 -0.283 RESID 91 (I): C 178.374 178.374 178.233 0.141 RESID 91 (I): CA 64.806 64.806 64.668 0.138 RESID 91 (I): CB 39.261 39.261 38.448 0.813 RESID 91 (I): H 8.190 8.190 8.660 -0.470 RESID 92 (T): N 107.469 107.469 112.309 -4.840 RESID 92 (T): HA 3.857 3.857 4.359 -0.502 RESID 92 (T): C 175.415 175.415 175.032 0.383 RESID 92 (T): CA 62.826 62.826 62.582 0.244 RESID 92 (T): CB 71.064 71.064 70.050 1.014 RESID 92 (T): H 7.500 7.500 8.001 -0.501 RESID 93 (K): N 116.931 116.931 118.087 -1.156 RESID 93 (K): HA 3.588 3.588 4.112 -0.524 RESID 93 (K): C 174.891 174.891 175.071 -0.180 RESID 93 (K): CA 57.293 57.293 57.982 -0.689 RESID 93 (K): CB 28.848 28.848 31.343 -2.495 RESID 93 (K): H 7.602 7.602 7.745 -0.143 RESID 94 (K): N 118.742 118.742 119.569 -0.827 RESID 94 (K): HA 4.266 4.266 4.441 -0.175 RESID 94 (K): C 174.268 174.268 176.301 -2.033 RESID 94 (K): CA 54.077 54.077 53.864 0.213 RESID 94 (K): CB 36.578 36.578 33.726 2.852 RESID 94 (K): H 7.541 7.541 7.647 -0.106 RESID 95 (S): N 112.229 112.229 118.168 -5.939 RESID 95 (S): HA 4.049 4.049 4.861 -0.812 RESID 95 (S): C 176.801 176.801 176.342 0.459 RESID 95 (S): CA 56.769 56.769 58.070 -1.301 RESID 95 (S): CB 63.965 63.965 63.864 0.101 RESID 95 (S): H 8.095 8.095 8.775 -0.680 RESID 96 (L): N 125.872 125.872 124.156 1.716 RESID 96 (L): HA 3.423 3.423 3.664 -0.241 RESID 96 (L): C 178.974 178.974 178.589 0.385 RESID 96 (L): CA 57.461 57.461 58.274 -0.813 RESID 96 (L): CB 41.943 41.943 41.235 0.708 RESID 96 (L): H 9.681 9.681 8.118 1.563 RESID 97 (Y): N 115.081 115.081 116.779 -1.698 RESID 97 (Y): HA 3.614 3.614 4.112 -0.498 RESID 97 (Y): C 175.808 175.808 176.980 -1.172 RESID 97 (Y): CA 60.300 60.300 60.937 -0.637 RESID 97 (Y): CB 37.153 37.153 38.418 -1.265 RESID 97 (Y): H 7.650 7.650 8.200 -0.550 RESID 98 (D): N 117.258 117.258 119.812 -2.554 RESID 98 (D): HA 4.368 4.368 4.430 -0.062 RESID 98 (D): C 176.124 176.124 176.859 -0.735 RESID 98 (D): CA 54.873 54.873 55.813 -0.940 RESID 98 (D): CB 41.861 41.861 41.814 0.047 RESID 98 (D): H 7.391 7.391 7.696 -0.305 RESID 99 (L): N 122.018 122.018 122.444 -0.426 RESID 99 (L): HA 3.945 3.945 4.224 -0.279 RESID 99 (L): C 175.802 175.802 176.366 -0.564 RESID 99 (L): CA 54.285 54.285 55.466 -1.181 RESID 99 (L): CB 43.953 43.953 41.930 2.023 RESID 99 (L): H 6.973 6.973 7.993 -1.020 RESID 100 (S): HA 4.221 4.221 4.432 -0.211 RESID 100 (S): C 173.633 173.633 174.073 -0.440 RESID 100 (S): CA 57.334 57.334 57.690 -0.356 RESID 100 (S): CB 61.954 61.954 62.553 -0.599 RESID 101 (I): N 128.955 128.955 128.326 0.629 RESID 101 (I): HA 4.304 4.304 4.392 -0.088 RESID 101 (I): C 174.538 174.538 175.360 -0.822 RESID 101 (I): CA 59.633 59.633 61.015 -1.382 RESID 101 (I): CB 40.729 40.729 38.851 1.878 RESID 101 (I): H 8.450 8.450 8.009 0.441 RESID 102 (R): N 124.504 124.504 126.672 -2.168 RESID 102 (R): HA 4.765 4.765 4.714 0.051 RESID 102 (R): C 175.580 175.580 174.903 0.677 RESID 102 (R): CA 54.013 54.013 54.774 -0.761 RESID 102 (R): CB 32.938 32.938 32.414 0.524 RESID 102 (R): H 7.650 7.650 8.723 -1.073 RESID 103 (C): N 123.039 123.039 119.272 3.767 RESID 103 (C): HA 4.330 4.330 5.070 -0.740 RESID 103 (C): C 178.309 178.309 176.670 1.639 RESID 103 (C): CA 58.611 58.611 57.803 0.808 RESID 103 (C): CB 30.803 30.803 28.185 2.618 RESID 103 (C): H 8.505 8.505 8.693 -0.188 RESID 104 (H): N 128.205 128.205 129.134 -0.929 RESID 104 (H): HA 3.988 3.988 4.390 -0.402 RESID 104 (H): C 174.578 174.578 175.303 -0.725 RESID 104 (H): CA 58.611 58.611 58.765 -0.154 RESID 104 (H): CB 29.409 29.409 29.674 -0.265 RESID 104 (H): H 8.687 8.687 9.103 -0.416 RESID 105 (R): N 122.904 122.904 118.447 4.457 RESID 105 (R): HA 4.074 4.074 4.378 -0.304 RESID 105 (R): C 177.144 177.144 176.121 1.023 RESID 105 (R): CA 57.927 57.927 57.875 0.052 RESID 105 (R): CB 30.044 30.044 31.368 -1.324 RESID 105 (R): H 8.313 8.313 7.618 0.695 RESID 106 (C): N 117.302 117.302 115.188 2.114 RESID 106 (C): HA 4.611 4.611 4.841 -0.230 RESID 106 (C): C 176.169 176.169 174.460 1.709 RESID 106 (C): CA 59.123 59.123 58.139 0.985 RESID 106 (C): CB 31.987 31.987 28.776 3.211 RESID 106 (C): H 7.774 7.774 7.958 -0.184 RESID 107 (Q): N 114.676 114.676 114.508 0.168 RESID 107 (Q): HA 3.972 3.972 3.971 0.001 RESID 107 (Q): C 174.214 174.214 174.728 -0.514 RESID 107 (Q): CA 58.012 58.012 56.843 1.169 RESID 107 (Q): CB 25.775 25.775 26.998 -1.223 RESID 107 (Q): H 7.445 7.445 8.562 -1.117 RESID 108 (R): N 123.216 123.216 118.066 5.150 RESID 108 (R): HA 4.418 4.418 4.690 -0.272 RESID 108 (R): C 176.328 176.328 174.276 2.052 RESID 108 (R): CA 55.812 55.812 52.669 3.143 RESID 108 (R): CB 29.930 29.930 30.635 -0.705 RESID 108 (R): H 8.198 8.198 7.868 0.330 RESID 109 (P): HA 4.328 4.328 4.868 -0.540 RESID 109 (P): C 177.207 177.207 176.525 0.682 RESID 109 (P): CA 62.890 62.890 62.741 0.149 RESID 109 (P): CB 31.342 31.342 32.474 -1.132 RESID 110 (L): N 125.120 125.120 121.788 3.332 RESID 110 (L): HA 4.202 4.202 4.335 -0.133 RESID 110 (L): C 178.519 178.519 177.866 0.653 RESID 110 (L): CA 55.226 55.226 54.981 0.245 RESID 110 (L): CB 42.773 42.773 42.609 0.164 RESID 110 (L): H 8.970 8.970 8.617 0.353 RESID 111 (G): N 110.726 110.726 109.719 1.007 RESID 111 (G): C 172.771 172.771 173.964 -1.193 RESID 111 (G): CA 44.093 44.093 43.432 0.661 RESID 111 (G): H 9.243 9.243 8.302 0.941 RESID 112 (P): HA 3.910 3.910 4.357 -0.447 RESID 112 (P): C 179.071 179.071 178.126 0.945 RESID 112 (P): CA 65.955 65.955 65.125 0.830 RESID 112 (P): CB 31.405 31.405 32.074 -0.669 RESID 113 (E): N 117.470 117.470 119.661 -2.191 RESID 113 (E): HA 3.933 3.933 4.230 -0.297 RESID 113 (E): C 179.695 179.695 178.891 0.804 RESID 113 (E): CA 59.633 59.633 59.517 0.116 RESID 113 (E): CB 27.957 27.957 29.148 -1.191 RESID 113 (E): H 8.895 8.895 8.861 0.034 RESID 114 (E): N 120.592 120.592 119.542 1.050 RESID 114 (E): HA 3.831 3.831 4.373 -0.542 RESID 114 (E): C 179.784 179.784 179.166 0.618 RESID 114 (E): CA 59.058 59.058 60.079 -1.021 RESID 114 (E): CB 31.022 31.022 29.490 1.532 RESID 114 (E): H 7.404 7.404 8.729 -1.325 RESID 115 (K): N 119.050 119.050 119.871 -0.821 RESID 115 (K): HA 3.754 3.754 4.098 -0.344 RESID 115 (K): C 177.260 177.260 179.274 -2.014 RESID 115 (K): CA 60.591 60.591 59.802 0.789 RESID 115 (K): CB 32.747 32.747 32.373 0.374 RESID 115 (K): H 7.787 7.787 7.953 -0.166 RESID 116 (Q): N 116.815 116.815 118.583 -1.768 RESID 116 (Q): HA 3.652 3.652 4.215 -0.563 RESID 116 (Q): C 177.326 177.326 178.594 -1.268 RESID 116 (Q): CA 57.750 57.750 58.553 -0.803 RESID 116 (Q): CB 28.325 28.325 28.198 0.127 RESID 116 (Q): H 7.999 7.999 8.279 -0.280 RESID 117 (K): N 119.290 119.290 120.695 -1.405 RESID 117 (K): HA 3.966 3.966 4.200 -0.234 RESID 117 (K): C 178.407 178.407 179.188 -0.781 RESID 117 (K): CA 59.059 59.059 58.253 0.806 RESID 117 (K): CB 32.020 32.020 32.143 -0.123 RESID 117 (K): H 7.745 7.745 8.132 -0.387 RESID 118 (L): N 117.143 117.143 121.289 -4.146 RESID 118 (L): HA 3.639 3.639 4.050 -0.411 RESID 118 (L): C 178.387 178.387 178.720 -0.333 RESID 118 (L): CA 58.993 58.993 58.454 0.539 RESID 118 (L): CB 40.814 40.814 41.306 -0.492 RESID 118 (L): H 6.946 6.946 8.721 -1.775 RESID 119 (V): N 117.817 117.817 119.074 -1.257 RESID 119 (V): HA 3.933 3.933 3.914 0.019 RESID 119 (V): C 181.923 181.923 178.543 3.380 RESID 119 (V): CA 65.189 65.189 66.722 -1.533 RESID 119 (V): CB 31.533 31.533 30.924 0.609 RESID 119 (V): H 7.226 7.226 8.498 -1.272 RESID 120 (D): N 124.253 124.253 120.709 3.544 RESID 120 (D): HA 4.138 4.138 4.627 -0.489 RESID 120 (D): C 178.176 178.176 178.668 -0.492 RESID 120 (D): CA 57.525 57.525 57.109 0.416 RESID 120 (D): CB 40.155 40.155 41.251 -1.096 RESID 120 (D): H 9.072 9.072 8.393 0.679 RESID 121 (E): N 116.083 116.083 118.930 -2.847 RESID 121 (E): HA 4.138 4.138 4.246 -0.108 RESID 121 (E): C 174.770 174.770 176.546 -1.776 RESID 121 (E): CA 55.919 55.919 57.372 -1.453 RESID 121 (E): CB 29.110 29.110 29.966 -0.856 RESID 121 (E): H 7.890 7.890 8.479 -0.589 RESID 122 (K): N 116.507 116.507 113.381 3.126 RESID 122 (K): HA 3.857 3.857 3.949 -0.092 RESID 122 (K): C 175.338 175.338 175.510 -0.172 RESID 122 (K): CA 56.862 56.862 56.662 0.200 RESID 122 (K): CB 28.704 28.704 29.069 -0.365 RESID 122 (K): H 7.773 7.773 7.876 -0.103 RESID 123 (K): N 117.470 117.470 119.144 -1.674 RESID 123 (K): HA 4.343 4.343 4.344 -0.001 RESID 123 (K): C 175.043 175.043 175.981 -0.938 RESID 123 (K): CA 53.438 53.438 55.652 -2.214 RESID 123 (K): CB 33.321 33.321 33.338 -0.017 RESID 123 (K): H 8.313 8.313 8.311 0.002 RESID 124 (R): N 117.335 117.335 117.707 -0.372 RESID 124 (R): HA 3.910 3.910 4.882 -0.972 RESID 124 (R): C 174.585 174.585 175.977 -1.392 RESID 124 (R): CA 55.658 55.658 55.069 0.589 RESID 124 (R): CB 31.791 31.791 32.024 -0.233 RESID 124 (R): H 7.808 7.808 8.138 -0.330 RESID 125 (F): N 118.241 118.241 120.384 -2.143 RESID 125 (F): HA 4.522 4.522 4.694 -0.172 RESID 125 (F): C 175.775 175.775 175.522 0.253 RESID 125 (F): CA 57.206 57.206 57.577 -0.371 RESID 125 (F): CB 41.560 41.560 40.510 1.050 RESID 125 (F): H 8.751 8.751 9.138 -0.387 RESID 126 (H): N 118.530 118.530 122.484 -3.954 RESID 126 (H): HA 5.353 5.353 5.686 -0.333 RESID 126 (H): C 175.729 175.729 174.652 1.077 RESID 126 (H): CA 54.907 54.907 54.343 0.564 RESID 126 (H): CB 33.130 33.130 32.329 0.801 RESID 126 (H): H 8.361 8.361 9.172 -0.811 RESID 127 (E): N 131.788 131.788 128.160 3.628 RESID 127 (E): HA 3.882 3.882 3.886 -0.004 RESID 127 (E): C 174.793 174.793 174.738 0.055 RESID 127 (E): CA 55.035 55.035 55.760 -0.725 RESID 127 (E): CB 29.170 29.170 29.182 -0.012 RESID 127 (E): H 8.758 8.758 8.670 0.088 RESID 128 (I): N 128.184 128.184 120.376 7.808 RESID 128 (I): HA 3.985 3.985 5.242 -1.257 RESID 128 (I): C 175.891 175.891 175.606 0.285 RESID 128 (I): CA 60.463 60.463 59.210 1.253 RESID 128 (I): CB 40.488 40.488 40.361 0.127 RESID 128 (I): H 8.703 8.703 8.529 0.174 RESID 129 (A): N 132.539 132.539 128.288 4.251 RESID 129 (A): HA 3.678 3.678 3.857 -0.179 RESID 129 (A): C 177.344 177.344 177.551 -0.207 RESID 129 (A): CA 52.736 52.736 52.905 -0.169 RESID 129 (A): CB 16.845 16.845 17.014 -0.169 RESID 129 (A): H 9.154 9.154 8.987 0.167 RESID 130 (G): N 102.343 102.343 103.513 -1.170 RESID 130 (G): C 173.476 173.476 173.653 -0.177 RESID 130 (G): CA 45.326 45.326 45.001 0.325 RESID 130 (G): H 8.300 8.300 9.334 -1.034 RESID 131 (R): N 119.821 119.821 119.845 -0.024 RESID 131 (R): HA 4.407 4.407 4.510 -0.103 RESID 131 (R): C 174.194 174.194 175.177 -0.983 RESID 131 (R): CA 53.757 53.757 54.123 -0.367 RESID 131 (R): CB 32.641 32.641 33.078 -0.437 RESID 131 (R): H 7.432 7.432 7.600 -0.168 RESID 132 (W): N 121.613 121.613 125.841 -4.228 RESID 132 (W): HA 4.660 4.660 4.927 -0.267 RESID 132 (W): C 177.066 177.066 176.750 0.316 RESID 132 (W): CA 58.036 58.036 58.145 -0.109 RESID 132 (W): CB 30.384 30.384 30.229 0.155 RESID 132 (W): H 8.792 8.792 8.753 0.039 RESID 133 (T): N 113.385 113.385 116.823 -3.438 RESID 133 (T): HA 5.672 5.672 5.418 0.254 RESID 133 (T): C 174.072 174.072 173.453 0.619 RESID 133 (T): CA 60.366 60.366 61.579 -1.213 RESID 133 (T): CB 74.228 74.228 72.628 1.600 RESID 133 (T): H 8.717 8.717 8.880 -0.163 RESID 134 (G): N 106.120 106.120 108.925 -2.805 RESID 134 (G): C 171.492 171.492 171.080 0.412 RESID 134 (G): CA 44.672 44.672 45.988 -1.316 RESID 134 (G): H 7.801 7.801 8.937 -1.136 RESID 135 (Q): N 121.960 121.960 119.097 2.863 RESID 135 (Q): HA 5.323 5.323 4.712 0.611 RESID 135 (Q): C 174.127 174.127 174.502 -0.375 RESID 135 (Q): CA 55.226 55.226 54.140 1.086 RESID 135 (Q): CB 31.852 31.852 31.419 0.433 RESID 135 (Q): H 6.666 6.666 8.275 -1.609 RESID 136 (C): N 127.144 127.144 121.005 6.139 RESID 136 (C): HA 4.392 4.392 4.839 -0.447 RESID 136 (C): C 174.515 174.515 176.598 -2.083 RESID 136 (C): CA 58.044 58.044 56.448 1.596 RESID 136 (C): CB 30.910 30.910 29.898 1.012 RESID 136 (C): H 9.059 9.059 8.238 0.821 RESID 137 (A): N 120.727 120.727 125.776 -5.049 RESID 137 (A): HA 4.046 4.046 4.155 -0.109 RESID 137 (A): C 180.471 180.471 179.709 0.762 RESID 137 (A): CA 55.263 55.263 55.518 -0.255 RESID 137 (A): CB 18.824 18.824 18.652 0.172 RESID 137 (A): H 9.421 9.421 9.473 -0.052 RESID 138 (N): N 118.029 118.029 116.833 1.196 RESID 138 (N): HA 4.350 4.350 4.499 -0.149 RESID 138 (N): C 177.697 177.697 176.706 0.991 RESID 138 (N): CA 55.929 55.929 56.069 -0.140 RESID 138 (N): CB 39.005 39.005 38.359 0.646 RESID 138 (N): H 8.402 8.402 8.842 -0.440 RESID 139 (C): N 124.099 124.099 118.135 5.964 RESID 139 (C): HA 3.806 3.806 4.531 -0.725 RESID 139 (C): C 176.922 176.922 177.094 -0.172 RESID 139 (C): CA 63.337 63.337 60.905 2.432 RESID 139 (C): CB 29.362 29.362 26.593 2.769 RESID 139 (C): H 8.566 8.566 7.948 0.618 RESID 140 (W): N 121.992 121.992 122.267 -0.275 RESID 140 (W): HA 4.074 4.074 4.514 -0.440 RESID 140 (W): C 177.459 177.459 177.755 -0.296 RESID 140 (W): CA 58.734 58.734 59.648 -0.914 RESID 140 (W): CB 29.268 29.268 28.963 0.305 RESID 140 (W): H 8.089 8.089 8.747 -0.658 RESID 141 (Q): N 119.840 119.840 114.560 5.280 RESID 141 (Q): HA 3.806 3.806 3.912 -0.106 RESID 141 (Q): C 176.723 176.723 177.781 -1.058 RESID 141 (Q): CA 57.206 57.206 57.578 -0.372 RESID 141 (Q): CB 28.640 28.640 28.506 0.134 RESID 141 (Q): H 7.890 7.890 7.951 -0.061 RESID 142 (R): N 120.052 120.052 118.097 1.955 RESID 142 (R): HA 3.972 3.972 4.412 -0.440 RESID 142 (R): C 177.244 177.244 178.110 -0.866 RESID 142 (R): CA 57.270 57.270 56.971 0.299 RESID 142 (R): CB 30.257 30.257 30.900 -0.643 RESID 142 (R): H 7.801 7.801 7.514 0.287 RESID 143 (T): N 113.500 113.500 117.041 -3.541 RESID 143 (T): HA 4.037 4.037 4.336 -0.299 RESID 143 (T): C 174.825 174.825 174.167 0.658 RESID 143 (T): CA 62.851 62.851 62.510 0.341 RESID 143 (T): CB 69.717 69.717 67.883 1.834 RESID 143 (T): H 7.821 7.821 7.848 -0.027 RESID 144 (R): N 122.846 122.846 120.492 2.354 RESID 144 (R): HA 4.005 4.005 4.423 -0.418 RESID 144 (R): C 176.534 176.534 176.564 -0.030 RESID 144 (R): CA 56.504 56.504 54.427 2.077 RESID 144 (R): CB 30.320 30.320 30.714 -0.394 RESID 144 (R): H 7.931 7.931 7.482 0.449 RESID 145 (Q): N 121.054 121.054 120.106 0.948 RESID 145 (Q): HA 4.010 4.010 4.216 -0.206 RESID 145 (Q): C 176.146 176.146 175.911 0.235 RESID 145 (Q): CA 56.057 56.057 56.655 -0.598 RESID 145 (Q): CB 29.170 29.170 28.264 0.906 RESID 145 (Q): H 8.177 8.177 8.502 -0.325 RESID 146 (R): N 121.748 121.748 126.348 -4.600 RESID 146 (R): HA 3.976 3.976 4.552 -0.576 RESID 146 (R): C 176.046 176.046 175.704 0.342 RESID 146 (R): CA 56.312 56.312 54.921 1.391 RESID 146 (R): CB 30.511 30.511 31.385 -0.874 RESID 146 (R): H 8.197 8.197 8.187 0.010 RESID 147 (N): N 119.204 119.204 123.401 -4.197 RESID 147 (N): HA 4.451 4.451 4.532 -0.081 RESID 147 (N): C 175.207 175.207 175.894 -0.687 RESID 147 (N): CA 53.247 53.247 55.249 -2.002 RESID 147 (N): CB 38.558 38.558 38.799 -0.241 RESID 147 (N): H 8.313 8.313 8.943 -0.630 RESID 148 (E): N 120.919 120.919 118.377 2.542 RESID 148 (E): HA 4.087 4.087 4.277 -0.190 RESID 148 (E): C 176.534 176.534 176.224 0.310 RESID 148 (E): CA 56.759 56.759 57.574 -0.815 RESID 148 (E): CB 30.128 30.128 28.087 2.041 RESID 148 (E): H 8.252 8.252 8.964 -0.712 RESID 149 (T): N 114.946 114.946 113.035 1.911 RESID 149 (T): HA 4.052 4.052 4.447 -0.395 RESID 149 (T): C 174.203 174.203 174.712 -0.509 RESID 149 (T): CA 62.066 62.066 63.160 -1.094 RESID 149 (T): CB 69.651 69.651 70.254 -0.603 RESID 149 (T): H 8.033 8.033 7.880 0.153 RESID 150 (Q): N 123.810 123.810 119.896 3.914 RESID 150 (Q): HA 4.151 4.151 4.507 -0.356 RESID 150 (Q): C 174.893 174.893 174.864 0.029 RESID 150 (Q): CA 55.801 55.801 56.106 -0.305 RESID 150 (Q): CB 29.362 29.362 31.193 -1.831 RESID 150 (Q): H 8.231 8.231 8.307 -0.076 N HA C CA CB H RESID 79 (M): -1.392 -0.066 1.217 -1.103 0.933 -0.783 RESID 80 (S): -1.942 -1.709 0.574 1.340 -2.320 0.181 RESID 81 (R): -3.448 -0.340 0.358 3.009 0.660 -1.001 RESID 82 (S): -0.803 -0.131 0.403 0.600 0.183 -0.201 RESID 83 (V): -4.032 -0.189 0.844 -1.663 1.720 -0.067 RESID 84 (Y): -1.476 -0.396 0.596 0.860 -2.166 0.352 RESID 85 (G): 0.435 ----- -0.694 0.805 ----- 2.472 RESID 86 (T): -4.977 -0.181 1.316 -1.147 -0.348 0.041 RESID 87 (T): 2.260 -0.517 -0.601 -0.823 -0.420 -1.123 RESID 88 (L): 0.313 -0.674 0.644 -1.044 -0.184 -0.081 RESID 89 (E): 1.044 0.012 0.127 -0.174 0.085 -0.546 RESID 90 (A): -0.156 -0.364 0.988 0.625 -0.841 -0.027 RESID 91 (I): -2.282 -0.283 0.141 0.138 0.813 -0.470 RESID 92 (T): -4.840 -0.502 0.383 0.244 1.014 -0.501 RESID 93 (K): -1.156 -0.524 -0.180 -0.689 -2.495 -0.143 RESID 94 (K): -0.827 -0.175 -2.033 0.213 2.852 -0.106 RESID 95 (S): -5.939 -0.812 0.459 -1.301 0.101 -0.680 RESID 96 (L): 1.716 -0.241 0.385 -0.813 0.708 1.563 RESID 97 (Y): -1.698 -0.498 -1.172 -0.637 -1.265 -0.550 RESID 98 (D): -2.554 -0.062 -0.735 -0.940 0.047 -0.305 RESID 99 (L): -0.426 -0.279 -0.564 -1.181 2.023 -1.020 RESID 100 (S): ----- -0.211 -0.440 -0.356 -0.599 ----- RESID 101 (I): 0.629 -0.088 -0.822 -1.382 1.878 0.441 RESID 102 (R): -2.168 0.051 0.677 -0.761 0.524 -1.073 RESID 103 (C): 3.767 -0.740 1.639 0.808 2.618 -0.188 RESID 104 (H): -0.929 -0.402 -0.725 -0.154 -0.265 -0.416 RESID 105 (R): 4.457 -0.304 1.023 0.052 -1.324 0.695 RESID 106 (C): 2.114 -0.230 1.709 0.985 3.211 -0.184 RESID 107 (Q): 0.168 0.001 -0.514 1.169 -1.223 -1.117 RESID 108 (R): 5.150 -0.272 2.052 3.143 -0.705 0.330 RESID 109 (P): ----- -0.540 0.682 0.149 -1.132 ----- RESID 110 (L): 3.332 -0.133 0.653 0.245 0.164 0.353 RESID 111 (G): 1.007 ----- -1.193 0.661 ----- 0.941 RESID 112 (P): ----- -0.447 0.945 0.830 -0.669 ----- RESID 113 (E): -2.191 -0.297 0.804 0.116 -1.191 0.034 RESID 114 (E): 1.050 -0.542 0.618 -1.021 1.532 -1.325 RESID 115 (K): -0.821 -0.344 -2.014 0.789 0.374 -0.166 RESID 116 (Q): -1.768 -0.563 -1.268 -0.803 0.127 -0.280 RESID 117 (K): -1.405 -0.234 -0.781 0.806 -0.123 -0.387 RESID 118 (L): -4.146 -0.411 -0.333 0.539 -0.492 -1.775 RESID 119 (V): -1.257 0.019 3.380 -1.533 0.609 -1.272 RESID 120 (D): 3.544 -0.489 -0.492 0.416 -1.096 0.679 RESID 121 (E): -2.847 -0.108 -1.776 -1.453 -0.856 -0.589 RESID 122 (K): 3.126 -0.092 -0.172 0.200 -0.365 -0.103 RESID 123 (K): -1.674 -0.001 -0.938 -2.214 -0.017 0.002 RESID 124 (R): -0.372 -0.972 -1.392 0.589 -0.233 -0.330 RESID 125 (F): -2.143 -0.172 0.253 -0.371 1.050 -0.387 RESID 126 (H): -3.954 -0.333 1.077 0.564 0.801 -0.811 RESID 127 (E): 3.628 -0.004 0.055 -0.725 -0.012 0.088 RESID 128 (I): 7.808 -1.257 0.285 1.253 0.127 0.174 RESID 129 (A): 4.251 -0.179 -0.207 -0.169 -0.169 0.167 RESID 130 (G): -1.170 ----- -0.177 0.325 ----- -1.034 RESID 131 (R): -0.024 -0.103 -0.983 -0.367 -0.437 -0.168 RESID 132 (W): -4.228 -0.267 0.316 -0.109 0.155 0.039 RESID 133 (T): -3.438 0.254 0.619 -1.213 1.600 -0.163 RESID 134 (G): -2.805 ----- 0.412 -1.316 ----- -1.136 RESID 135 (Q): 2.863 0.611 -0.375 1.086 0.433 -1.609 RESID 136 (C): 6.139 -0.447 -2.083 1.596 1.012 0.821 RESID 137 (A): -5.049 -0.109 0.762 -0.255 0.172 -0.052 RESID 138 (N): 1.196 -0.149 0.991 -0.140 0.646 -0.440 RESID 139 (C): 5.964 -0.725 -0.172 2.432 2.769 0.618 RESID 140 (W): -0.275 -0.440 -0.296 -0.914 0.305 -0.658 RESID 141 (Q): 5.280 -0.106 -1.058 -0.372 0.134 -0.061 RESID 142 (R): 1.955 -0.440 -0.866 0.299 -0.643 0.287 RESID 143 (T): -3.541 -0.299 0.658 0.341 1.834 -0.027 RESID 144 (R): 2.354 -0.418 -0.030 2.077 -0.394 0.449 RESID 145 (Q): 0.948 -0.206 0.235 -0.598 0.906 -0.325 RESID 146 (R): -4.600 -0.576 0.342 1.391 -0.874 0.010 RESID 147 (N): -4.197 -0.081 -0.687 -2.002 -0.241 -0.630 RESID 148 (E): 2.542 -0.190 0.310 -0.815 2.041 -0.712 RESID 149 (T): 1.911 -0.395 -0.509 -1.094 -0.603 0.153 RESID 150 (Q): 3.914 -0.356 0.029 -0.305 -1.831 -0.076 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 69 Average Difference: 0.117 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 77 Average Difference: 0.290 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 73 Average Difference: -0.054 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 73 Average Difference: -0.005 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 69 Average Difference: -0.138 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 69 Average Difference: 0.206 +/- 0.691 ppm