For BMRB entry 19508: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 175.573 1.354 RESID 3 (L): N 122.440 122.440 111.962 10.478 RESID 3 (L): HA 4.309 4.309 4.685 -0.376 RESID 3 (L): C 177.798 177.798 175.321 2.477 RESID 3 (L): CA 55.500 55.500 55.010 0.490 RESID 3 (L): CB 42.110 42.110 43.602 -1.492 RESID 3 (L): H 8.461 8.461 8.246 0.215 RESID 4 (G): N 110.100 110.100 108.619 1.481 RESID 4 (G): C 173.722 173.722 172.654 1.068 RESID 4 (G): CA 45.281 45.281 45.158 0.123 RESID 4 (G): H 8.362 8.362 7.493 0.869 RESID 5 (S): N 117.132 117.132 118.466 -1.334 RESID 5 (S): H 8.140 8.140 8.459 -0.319 RESID 6 (P): HA 4.368 4.368 4.565 -0.197 RESID 6 (P): C 176.615 176.615 176.006 0.609 RESID 6 (P): CA 63.559 63.559 62.909 0.650 RESID 7 (E): N 120.183 120.183 123.107 -2.924 RESID 7 (E): HA 4.253 4.253 4.445 -0.192 RESID 7 (E): C 175.034 175.034 174.710 0.324 RESID 7 (E): CA 56.605 56.605 55.396 1.209 RESID 7 (E): CB 30.296 30.296 32.006 -1.710 RESID 7 (E): H 8.363 8.363 8.221 0.142 RESID 8 (F): N 122.573 122.573 121.228 1.345 RESID 8 (F): HA 5.174 5.174 5.439 -0.265 RESID 8 (F): C 174.747 174.747 173.945 0.802 RESID 8 (F): CA 56.975 56.975 57.093 -0.117 RESID 8 (F): CB 41.854 41.854 41.454 0.400 RESID 8 (F): H 7.862 7.862 8.468 -0.606 RESID 9 (M): N 127.566 127.566 127.394 0.172 RESID 9 (M): HA 4.073 4.073 4.706 -0.633 RESID 9 (M): C 171.163 171.163 173.071 -1.908 RESID 9 (M): CA 54.666 54.666 54.506 0.160 RESID 9 (M): CB 34.935 34.935 35.969 -1.034 RESID 9 (M): H 7.824 7.824 7.951 -0.127 RESID 10 (E): N 118.934 118.934 122.506 -3.572 RESID 10 (E): HA 5.587 5.587 5.067 0.520 RESID 10 (E): C 174.834 174.834 175.121 -0.287 RESID 10 (E): CA 53.420 53.420 53.938 -0.518 RESID 10 (E): CB 32.552 32.552 33.157 -0.605 RESID 10 (E): H 7.673 7.673 8.242 -0.569 RESID 11 (G): N 108.503 108.503 107.778 0.725 RESID 11 (G): C 170.871 170.871 172.060 -1.189 RESID 11 (G): CA 45.112 45.112 44.424 0.688 RESID 11 (G): H 7.960 7.960 8.293 -0.333 RESID 12 (V): N 119.772 119.772 119.904 -0.132 RESID 12 (V): HA 4.389 4.389 4.343 0.046 RESID 12 (V): C 177.803 177.803 174.115 3.688 RESID 12 (V): CA 62.456 62.456 62.547 -0.091 RESID 12 (V): CB 33.166 33.166 32.874 0.292 RESID 12 (V): H 8.423 8.423 8.429 -0.006 RESID 13 (L): N 126.035 126.035 128.463 -2.428 RESID 13 (L): HA 4.358 4.358 4.782 -0.424 RESID 13 (L): C 175.356 175.356 175.274 0.082 RESID 13 (L): CA 54.191 54.191 52.959 1.232 RESID 13 (L): CB 46.411 46.411 44.763 1.648 RESID 13 (L): H 8.629 8.629 8.863 -0.234 RESID 14 (Y): N 119.274 119.274 128.072 -8.798 RESID 14 (Y): HA 4.992 4.992 4.365 0.627 RESID 14 (Y): C 174.995 174.995 175.423 -0.428 RESID 14 (Y): CA 57.627 57.627 56.861 0.766 RESID 14 (Y): CB 39.433 39.433 36.332 3.101 RESID 14 (Y): H 9.012 9.012 8.652 0.360 RESID 15 (K): N 124.274 124.274 123.209 1.065 RESID 15 (K): HA 5.468 5.468 4.477 0.991 RESID 15 (K): C 175.828 175.828 174.943 0.885 RESID 15 (K): CA 54.120 54.120 55.382 -1.262 RESID 15 (K): CB 37.214 37.214 34.437 2.777 RESID 15 (K): H 9.510 9.510 8.974 0.536 RESID 16 (W): N 129.372 129.372 127.493 1.879 RESID 16 (W): HA 3.851 3.851 4.879 -1.028 RESID 16 (W): C 175.958 175.958 175.915 0.043 RESID 16 (W): CA 57.958 57.958 56.698 1.260 RESID 16 (W): CB 29.329 29.329 30.084 -0.755 RESID 16 (W): H 8.297 8.297 8.653 -0.356 RESID 17 (T): N 121.104 121.104 119.190 1.914 RESID 17 (T): HA 4.097 4.097 4.193 -0.096 RESID 17 (T): CA 61.412 61.412 62.959 -1.547 RESID 17 (T): CB 69.375 69.375 69.840 -0.465 RESID 17 (T): H 6.741 6.741 7.791 -1.050 RESID 18 (N): N 115.691 115.691 117.153 -1.462 RESID 18 (N): HA 4.002 4.002 4.658 -0.656 RESID 18 (N): CA 52.069 52.069 52.237 -0.168 RESID 18 (N): CB 39.292 39.292 39.806 -0.514 RESID 18 (N): H 7.343 7.343 7.377 -0.034 RESID 19 (Y): N 115.718 115.718 119.900 -4.182 RESID 19 (Y): HA 4.268 4.268 4.267 0.001 RESID 19 (Y): C 176.094 176.094 176.091 0.003 RESID 19 (Y): CA 60.745 60.745 60.630 0.115 RESID 19 (Y): CB 37.868 37.868 38.888 -1.020 RESID 19 (Y): H 8.291 8.291 8.708 -0.417 RESID 20 (L): N 121.168 121.168 115.865 5.303 RESID 20 (L): HA 4.073 4.073 3.862 0.211 RESID 20 (L): C 178.735 178.735 177.173 1.562 RESID 20 (L): CA 56.961 56.961 56.619 0.342 RESID 20 (L): CB 41.913 41.913 41.840 0.073 RESID 20 (L): H 7.831 7.831 8.029 -0.198 RESID 21 (T): N 108.546 108.546 109.685 -1.139 RESID 21 (T): HA 4.139 4.139 4.348 -0.209 RESID 21 (T): C 175.828 175.828 173.469 2.359 RESID 21 (T): CA 62.209 62.209 60.385 1.824 RESID 21 (T): CB 69.227 69.227 68.321 0.906 RESID 21 (T): H 7.654 7.654 7.379 0.275 RESID 22 (G): N 110.186 110.186 111.268 -1.082 RESID 22 (G): C 175.116 175.116 173.248 1.868 RESID 22 (G): CA 46.127 46.127 43.140 2.987 RESID 22 (G): H 7.665 7.665 7.417 0.248 RESID 23 (W): N 127.302 127.302 118.394 8.908 RESID 23 (W): C 176.536 176.536 175.590 0.946 RESID 23 (W): CA 57.055 57.055 58.452 -1.397 RESID 23 (W): CB 29.802 29.802 28.839 0.963 RESID 23 (W): H 8.811 8.811 8.607 0.204 RESID 24 (Q): N 122.955 122.955 119.747 3.208 RESID 24 (Q): HA 5.155 5.155 4.062 1.093 RESID 24 (Q): CA 52.347 52.347 55.155 -2.808 RESID 24 (Q): CB 31.409 31.409 27.253 4.157 RESID 24 (Q): H 8.899 8.899 7.669 1.230 RESID 25 (P): HA 4.171 4.171 3.792 0.379 RESID 25 (P): C 176.873 176.873 175.571 1.302 RESID 25 (P): CA 62.919 62.919 62.534 0.385 RESID 25 (P): CB 31.421 31.421 30.566 0.855 RESID 26 (R): N 123.809 123.809 123.213 0.596 RESID 26 (R): C 173.109 173.109 174.959 -1.850 RESID 26 (R): CA 53.342 53.342 53.272 0.070 RESID 26 (R): CB 34.104 34.104 33.449 0.655 RESID 26 (R): H 9.011 9.011 8.343 0.668 RESID 27 (W): N 121.890 121.890 124.120 -2.230 RESID 27 (W): HA 5.053 5.053 4.747 0.306 RESID 27 (W): C 174.694 174.694 174.329 0.365 RESID 27 (W): CA 56.241 56.241 57.671 -1.430 RESID 27 (W): CB 31.263 31.263 30.544 0.719 RESID 27 (W): H 8.351 8.351 8.312 0.039 RESID 28 (F): N 128.791 128.791 127.090 1.701 RESID 28 (F): HA 5.357 5.357 5.455 -0.098 RESID 28 (F): C 174.662 174.662 173.695 0.967 RESID 28 (F): CA 56.761 56.761 55.211 1.550 RESID 28 (F): CB 43.209 43.209 43.196 0.013 RESID 28 (F): H 9.003 9.003 7.750 1.253 RESID 29 (V): N 117.785 117.785 123.267 -5.482 RESID 29 (V): C 174.825 174.825 173.105 1.720 RESID 29 (V): CA 61.832 61.832 60.087 1.745 RESID 29 (V): CB 36.454 36.454 35.861 0.593 RESID 29 (V): H 9.036 9.036 8.296 0.740 RESID 30 (L): N 132.216 132.216 129.442 2.774 RESID 30 (L): HA 5.283 5.283 4.919 0.364 RESID 30 (L): C 173.473 173.473 174.138 -0.665 RESID 30 (L): CA 53.255 53.255 53.316 -0.061 RESID 30 (L): CB 44.978 44.978 42.495 2.483 RESID 30 (L): H 9.531 9.531 9.173 0.358 RESID 31 (D): N 122.346 122.346 127.981 -5.635 RESID 31 (D): HA 5.122 5.122 5.290 -0.168 RESID 31 (D): C 177.018 177.018 175.900 1.118 RESID 31 (D): CA 53.744 53.744 53.827 -0.083 RESID 31 (D): CB 43.967 43.967 43.407 0.560 RESID 31 (D): H 8.488 8.488 9.152 -0.664 RESID 32 (N): N 125.904 125.904 125.415 0.489 RESID 32 (N): HA 4.389 4.389 4.392 -0.003 RESID 32 (N): CA 54.413 54.413 54.516 -0.103 RESID 32 (N): CB 37.862 37.862 37.344 0.518 RESID 32 (N): H 9.237 9.237 8.666 0.571 RESID 33 (G): N 102.880 102.880 101.864 1.016 RESID 33 (G): C 173.274 173.274 173.942 -0.668 RESID 33 (G): CA 45.947 45.947 44.814 1.133 RESID 33 (G): H 9.027 9.027 8.610 0.417 RESID 34 (I): N 122.650 122.650 124.397 -1.747 RESID 34 (I): C 174.755 174.755 175.299 -0.544 RESID 34 (I): CA 59.277 59.277 60.533 -1.256 RESID 34 (I): CB 39.293 39.293 36.973 2.320 RESID 34 (I): H 7.934 7.934 7.837 0.097 RESID 35 (L): N 132.274 132.274 131.183 1.091 RESID 35 (L): HA 5.430 5.430 4.663 0.767 RESID 35 (L): C 175.154 175.154 174.979 0.175 RESID 35 (L): CA 53.223 53.223 53.574 -0.351 RESID 35 (L): CB 44.557 44.557 42.392 2.165 RESID 35 (L): H 9.257 9.257 9.185 0.072 RESID 36 (S): N 123.850 123.850 122.088 1.762 RESID 36 (S): HA 5.377 5.377 4.396 0.981 RESID 36 (S): C 171.941 171.941 172.051 -0.110 RESID 36 (S): CA 57.378 57.378 57.416 -0.038 RESID 36 (S): CB 66.081 66.081 65.121 0.960 RESID 36 (S): H 9.657 9.657 8.550 1.107 RESID 37 (Y): N 115.856 115.856 122.881 -7.025 RESID 37 (Y): HA 5.647 5.647 4.801 0.846 RESID 37 (Y): C 172.754 172.754 173.148 -0.394 RESID 37 (Y): CA 54.712 54.712 56.596 -1.884 RESID 37 (Y): CB 39.725 39.725 41.257 -1.532 RESID 37 (Y): H 7.442 7.442 7.633 -0.191 RESID 38 (Y): N 118.122 118.122 123.983 -5.861 RESID 38 (Y): C 175.765 175.765 174.810 0.955 RESID 38 (Y): CA 56.276 56.276 56.238 0.038 RESID 38 (Y): CB 43.323 43.323 42.432 0.891 RESID 38 (Y): H 9.079 9.079 8.748 0.331 RESID 39 (D): N 122.199 122.199 119.789 2.410 RESID 39 (D): HA 4.605 4.605 4.754 -0.149 RESID 39 (D): C 176.308 176.308 175.408 0.900 RESID 39 (D): CA 58.335 58.335 54.688 3.647 RESID 39 (D): CB 40.474 40.474 42.633 -2.159 RESID 39 (D): H 9.455 9.455 9.319 0.136 RESID 40 (S): N 107.524 107.524 113.272 -5.748 RESID 40 (S): HA 4.542 4.542 4.494 0.048 RESID 40 (S): C 173.730 173.730 172.650 1.080 RESID 40 (S): CA 57.306 57.306 57.434 -0.127 RESID 40 (S): CB 65.573 65.573 64.355 1.218 RESID 40 (S): H 7.482 7.482 7.371 0.111 RESID 41 (Q): N 123.420 123.420 120.528 2.892 RESID 41 (Q): HA 2.474 2.474 2.855 -0.381 RESID 41 (Q): C 177.036 177.036 175.854 1.182 RESID 41 (Q): CA 58.321 58.321 57.029 1.292 RESID 41 (Q): CB 27.164 27.164 28.216 -1.052 RESID 41 (Q): H 8.808 8.808 8.355 0.453 RESID 42 (D): N 116.813 116.813 117.129 -0.316 RESID 42 (D): HA 4.253 4.253 4.409 -0.156 RESID 42 (D): C 176.577 176.577 177.042 -0.465 RESID 42 (D): CA 55.803 55.803 54.918 0.885 RESID 42 (D): CB 40.541 40.541 40.651 -0.111 RESID 42 (D): H 7.736 7.736 7.648 0.088 RESID 43 (D): N 117.372 117.372 120.401 -3.029 RESID 43 (D): C 177.159 177.159 177.983 -0.824 RESID 43 (D): CA 54.786 54.786 54.821 -0.035 RESID 43 (D): CB 42.605 42.605 40.799 1.806 RESID 43 (D): H 7.357 7.357 7.150 0.207 RESID 44 (V): N 121.936 121.936 117.830 4.106 RESID 44 (V): HA 3.343 3.343 2.326 1.017 RESID 44 (V): C 178.207 178.207 176.908 1.299 RESID 44 (V): CA 65.373 65.373 64.669 0.704 RESID 44 (V): CB 31.107 31.107 31.326 -0.220 RESID 44 (V): H 7.038 7.038 7.675 -0.637 RESID 45 (C): N 115.418 115.418 114.783 0.635 RESID 45 (C): HA 4.417 4.417 4.264 0.153 RESID 45 (C): C 175.120 175.120 175.990 -0.870 RESID 45 (C): CA 59.226 59.226 60.520 -1.294 RESID 45 (C): CB 27.083 27.083 28.224 -1.141 RESID 45 (C): H 8.107 8.107 7.733 0.374 RESID 46 (K): N 121.812 121.812 118.815 2.997 RESID 46 (K): HA 4.402 4.402 4.643 -0.241 RESID 46 (K): C 177.057 177.057 177.633 -0.576 RESID 46 (K): CA 56.851 56.851 55.718 1.133 RESID 46 (K): CB 33.116 33.116 34.128 -1.012 RESID 46 (K): H 7.826 7.826 8.121 -0.295 RESID 47 (G): N 107.480 107.480 108.755 -1.275 RESID 47 (G): C 173.017 173.017 175.113 -2.096 RESID 47 (G): CA 44.270 44.270 45.824 -1.554 RESID 47 (G): H 7.727 7.727 8.270 -0.543 RESID 48 (S): N 116.349 116.349 118.130 -1.781 RESID 48 (S): HA 3.744 3.744 4.651 -0.906 RESID 48 (S): C 175.219 175.219 175.757 -0.538 RESID 48 (S): CA 58.048 58.048 58.826 -0.778 RESID 48 (S): CB 63.828 63.828 63.704 0.124 RESID 48 (S): H 8.459 8.459 8.087 0.372 RESID 49 (K): N 121.212 121.212 118.005 3.207 RESID 49 (K): HA 4.139 4.139 3.956 0.183 RESID 49 (K): C 176.490 176.490 176.129 0.361 RESID 49 (K): CA 55.575 55.575 58.262 -2.687 RESID 49 (K): CB 32.202 32.202 30.907 1.296 RESID 49 (K): H 8.374 8.374 7.704 0.670 RESID 50 (G): N 106.064 106.064 108.060 -1.996 RESID 50 (G): C 170.989 170.989 172.789 -1.800 RESID 50 (G): CA 45.094 45.094 45.143 -0.049 RESID 50 (G): H 6.707 6.707 7.814 -1.107 RESID 51 (S): N 113.370 113.370 116.198 -2.828 RESID 51 (S): HA 5.353 5.353 4.444 0.909 RESID 51 (S): C 172.793 172.793 172.760 0.033 RESID 51 (S): CA 57.684 57.684 56.834 0.850 RESID 51 (S): CB 65.904 65.904 66.037 -0.133 RESID 51 (S): H 8.165 8.165 7.922 0.243 RESID 52 (I): N 123.543 123.543 123.303 0.240 RESID 52 (I): HA 4.203 4.203 3.973 0.230 RESID 52 (I): C 174.296 174.296 174.759 -0.463 RESID 52 (I): CA 60.232 60.232 60.816 -0.584 RESID 52 (I): CB 42.277 42.277 39.081 3.196 RESID 52 (I): H 9.291 9.291 8.827 0.464 RESID 53 (K): N 127.671 127.671 129.162 -1.491 RESID 53 (K): HA 4.418 4.418 4.456 -0.038 RESID 53 (K): C 176.204 176.204 176.603 -0.399 RESID 53 (K): CA 56.273 56.273 55.817 0.456 RESID 53 (K): CB 32.239 32.239 31.589 0.650 RESID 53 (K): H 8.442 8.442 8.834 -0.392 RESID 54 (M): N 124.264 124.264 120.772 3.492 RESID 54 (M): HA 4.565 4.565 4.458 0.107 RESID 54 (M): C 178.812 178.812 175.980 2.832 RESID 54 (M): CA 55.632 55.632 56.831 -1.199 RESID 54 (M): H 8.156 8.156 7.835 0.321 RESID 55 (A): N 119.401 119.401 120.481 -1.080 RESID 55 (A): HA 4.138 4.138 4.214 -0.076 RESID 55 (A): C 178.775 178.775 179.355 -0.580 RESID 55 (A): CA 55.027 55.027 54.363 0.664 RESID 55 (A): CB 19.320 19.320 18.784 0.536 RESID 55 (A): H 8.816 8.816 8.003 0.813 RESID 56 (V): N 106.427 106.427 114.747 -8.320 RESID 56 (V): HA 4.558 4.558 4.271 0.287 RESID 56 (V): C 175.044 175.044 175.327 -0.283 RESID 56 (V): CA 60.196 60.196 64.020 -3.824 RESID 56 (V): CB 31.832 31.832 32.431 -0.599 RESID 56 (V): H 7.126 7.126 7.511 -0.385 RESID 57 (C): N 120.020 120.020 117.606 2.414 RESID 57 (C): C 173.804 173.804 173.424 0.380 RESID 57 (C): CA 58.190 58.190 57.194 0.996 RESID 57 (C): CB 30.086 30.086 30.433 -0.347 RESID 57 (C): H 7.407 7.407 7.422 -0.015 RESID 58 (E): N 124.517 124.517 120.042 4.475 RESID 58 (E): C 175.057 175.057 174.767 0.290 RESID 58 (E): CA 54.953 54.953 54.407 0.546 RESID 58 (E): CB 31.854 31.854 32.764 -0.910 RESID 58 (E): H 8.802 8.802 8.388 0.414 RESID 59 (I): N 124.328 124.328 124.047 0.281 RESID 59 (I): HA 4.616 4.616 4.383 0.233 RESID 59 (I): C 175.506 175.506 174.926 0.580 RESID 59 (I): CA 60.684 60.684 59.932 0.752 RESID 59 (I): CB 39.690 39.690 38.834 0.856 RESID 59 (I): H 8.698 8.698 8.574 0.124 RESID 60 (K): N 128.368 128.368 129.981 -1.613 RESID 60 (K): C 175.590 175.590 174.741 0.849 RESID 60 (K): CA 54.620 54.620 54.432 0.188 RESID 60 (K): CB 34.844 34.844 33.538 1.306 RESID 60 (K): H 9.193 9.193 8.731 0.462 RESID 61 (V): N 125.010 125.010 120.713 4.297 RESID 61 (V): HA 4.002 4.002 4.528 -0.526 RESID 61 (V): C 175.339 175.339 173.799 1.540 RESID 61 (V): CA 62.356 62.356 61.034 1.322 RESID 61 (V): CB 33.123 33.123 34.980 -1.857 RESID 61 (V): H 8.793 8.793 8.503 0.290 RESID 62 (H): N 128.494 128.494 126.955 1.539 RESID 62 (H): HA 4.323 4.323 4.792 -0.469 RESID 62 (H): CA 58.696 58.696 56.519 2.177 RESID 62 (H): CB 32.870 32.870 31.148 1.722 RESID 62 (H): H 7.462 7.462 8.670 -1.208 RESID 63 (S): HA 4.217 4.217 4.433 -0.216 RESID 63 (S): CA 60.341 60.341 59.441 0.900 RESID 63 (S): CB 63.582 63.582 62.930 0.652 RESID 64 (A): HA 4.567 4.567 4.157 0.410 RESID 64 (A): C 176.765 176.765 176.874 -0.109 RESID 64 (A): CA 53.098 53.098 52.048 1.050 RESID 64 (A): CB 20.953 20.953 17.614 3.339 RESID 65 (D): N 121.526 121.526 119.777 1.749 RESID 65 (D): C 176.373 176.373 174.330 2.043 RESID 65 (D): CB 40.931 40.931 42.147 -1.216 RESID 65 (D): H 8.969 8.969 8.625 0.344 RESID 66 (N): N 122.414 122.414 117.630 4.784 RESID 66 (N): HA 4.534 4.534 4.596 -0.062 RESID 66 (N): C 174.154 174.154 174.419 -0.265 RESID 66 (N): CA 54.138 54.138 54.084 0.054 RESID 66 (N): CB 37.392 37.392 38.592 -1.200 RESID 66 (N): H 8.407 8.407 8.463 -0.056 RESID 67 (T): N 104.908 104.908 108.490 -3.582 RESID 67 (T): HA 4.240 4.240 3.933 0.307 RESID 67 (T): C 175.932 175.932 173.039 2.893 RESID 67 (T): CA 62.196 62.196 62.843 -0.646 RESID 67 (T): CB 69.977 69.977 68.206 1.771 RESID 67 (T): H 8.368 8.368 8.492 -0.124 RESID 68 (R): N 122.715 122.715 124.864 -2.149 RESID 68 (R): HA 5.055 5.055 4.682 0.373 RESID 68 (R): C 176.355 176.355 173.313 3.042 RESID 68 (R): CA 56.412 56.412 54.935 1.477 RESID 68 (R): CB 34.378 34.378 32.150 2.228 RESID 68 (R): H 7.541 7.541 8.284 -0.743 RESID 69 (M): N 120.293 120.293 119.299 0.994 RESID 69 (M): HA 5.025 5.025 5.354 -0.329 RESID 69 (M): C 172.526 172.526 173.389 -0.863 RESID 69 (M): CA 55.311 55.311 55.348 -0.037 RESID 69 (M): CB 37.154 37.154 36.299 0.855 RESID 69 (M): H 9.035 9.035 8.118 0.917 RESID 70 (E): N 121.814 121.814 118.203 3.611 RESID 70 (E): HA 5.398 5.398 5.400 -0.002 RESID 70 (E): C 173.671 173.671 174.135 -0.464 RESID 70 (E): CA 54.472 54.472 55.037 -0.565 RESID 70 (E): CB 33.851 33.851 34.612 -0.761 RESID 70 (E): H 9.045 9.045 9.237 -0.192 RESID 71 (L): N 123.399 123.399 121.894 1.505 RESID 71 (L): HA 5.177 5.177 4.873 0.304 RESID 71 (L): C 175.506 175.506 174.900 0.606 RESID 71 (L): CA 53.288 53.288 53.583 -0.295 RESID 71 (L): CB 43.749 43.749 46.032 -2.283 RESID 71 (L): H 8.695 8.695 8.910 -0.215 RESID 72 (I): N 124.314 124.314 120.066 4.248 RESID 72 (I): HA 4.253 4.253 4.694 -0.442 RESID 72 (I): C 175.469 175.469 173.900 1.569 RESID 72 (I): CA 60.828 60.828 60.094 0.734 RESID 72 (I): CB 39.898 39.898 38.888 1.010 RESID 72 (I): H 8.978 8.978 8.669 0.309 RESID 73 (I): N 129.140 129.140 122.155 6.985 RESID 73 (I): CB 40.058 40.058 39.579 0.479 RESID 73 (I): H 8.625 8.625 7.862 0.763 RESID 74 (P): HA 4.228 4.228 4.471 -0.243 RESID 74 (P): CA 64.456 64.456 63.579 0.877 RESID 74 (P): CB 31.773 31.773 31.416 0.357 RESID 75 (G): N 112.573 112.573 113.157 -0.584 RESID 75 (G): C 174.005 174.005 173.718 0.287 RESID 75 (G): CA 45.558 45.558 45.598 -0.040 RESID 75 (G): H 8.703 8.703 8.921 -0.218 RESID 76 (E): N 119.016 119.016 122.512 -3.496 RESID 76 (E): C 175.916 175.916 174.844 1.072 RESID 76 (E): CA 56.271 56.271 54.684 1.587 RESID 76 (E): H 8.197 8.197 8.252 -0.055 RESID 77 (Q): N 118.255 118.255 124.813 -6.558 RESID 77 (Q): HA 4.525 4.525 4.627 -0.102 RESID 77 (Q): CA 55.704 55.704 55.420 0.284 RESID 77 (Q): CB 30.981 30.981 28.543 2.438 RESID 77 (Q): H 8.285 8.285 8.634 -0.349 RESID 78 (H): N 121.575 121.575 118.607 2.968 RESID 78 (H): C 173.839 173.839 172.929 0.910 RESID 78 (H): CA 55.485 55.485 55.160 0.325 RESID 78 (H): H 8.560 8.560 8.091 0.469 RESID 79 (F): N 125.005 125.005 122.017 2.988 RESID 79 (F): C 174.351 174.351 173.661 0.690 RESID 79 (F): CA 56.285 56.285 56.793 -0.508 RESID 79 (F): CB 40.770 40.770 41.562 -0.792 RESID 79 (F): H 9.087 9.087 7.511 1.576 RESID 80 (Y): N 124.361 124.361 124.203 0.158 RESID 80 (Y): HA 5.177 5.177 4.646 0.531 RESID 80 (Y): C 175.253 175.253 175.031 0.222 RESID 80 (Y): CA 56.763 56.763 57.017 -0.254 RESID 80 (Y): CB 39.769 39.769 39.370 0.399 RESID 80 (Y): H 8.866 8.866 8.478 0.388 RESID 81 (M): N 120.306 120.306 119.273 1.033 RESID 81 (M): HA 5.953 5.953 5.056 0.897 RESID 81 (M): C 175.038 175.038 173.995 1.043 RESID 81 (M): CA 54.451 54.451 54.892 -0.441 RESID 81 (M): CB 38.697 38.697 36.624 2.073 RESID 81 (M): H 8.836 8.836 8.297 0.539 RESID 82 (K): N 121.222 121.222 121.383 -0.161 RESID 82 (K): C 174.355 174.355 174.806 -0.451 RESID 82 (K): CA 55.350 55.350 54.283 1.067 RESID 82 (K): CB 36.179 36.179 36.193 -0.014 RESID 82 (K): H 9.098 9.098 9.017 0.081 RESID 83 (A): N 126.680 126.680 120.272 6.408 RESID 83 (A): HA 4.760 4.760 4.516 0.244 RESID 83 (A): C 177.120 177.120 176.971 0.149 RESID 83 (A): CA 49.943 49.943 50.293 -0.350 RESID 83 (A): CB 21.326 21.326 21.355 -0.029 RESID 83 (A): H 8.732 8.732 8.009 0.723 RESID 84 (V): N 115.360 115.360 118.867 -3.507 RESID 84 (V): HA 3.815 3.815 3.021 0.794 RESID 84 (V): C 175.637 175.637 175.129 0.508 RESID 84 (V): CA 64.889 64.889 65.430 -0.540 RESID 84 (V): CB 32.025 32.025 32.184 -0.159 RESID 84 (V): H 9.088 9.088 8.891 0.197 RESID 85 (N): N 109.626 109.626 112.817 -3.191 RESID 85 (N): HA 4.445 4.445 4.683 -0.238 RESID 85 (N): CA 52.228 52.228 52.525 -0.297 RESID 85 (N): CB 39.666 39.666 40.076 -0.410 RESID 85 (N): H 7.255 7.255 7.563 -0.308 RESID 86 (A): N 122.120 122.120 123.330 -1.210 RESID 86 (A): HA 4.174 4.174 4.325 -0.151 RESID 86 (A): C 180.174 180.174 178.876 1.298 RESID 86 (A): CA 55.112 55.112 55.321 -0.208 RESID 86 (A): CB 18.729 18.729 18.782 -0.053 RESID 86 (A): H 8.640 8.640 8.594 0.046 RESID 87 (A): N 124.182 124.182 120.927 3.255 RESID 87 (A): HA 4.181 4.181 4.201 -0.020 RESID 87 (A): C 181.170 181.170 179.380 1.790 RESID 87 (A): CA 55.166 55.166 54.551 0.615 RESID 87 (A): CB 17.654 17.654 17.917 -0.263 RESID 87 (A): H 8.360 8.360 8.505 -0.145 RESID 88 (E): N 119.969 119.969 119.545 0.424 RESID 88 (E): HA 4.238 4.238 4.103 0.135 RESID 88 (E): C 178.862 178.862 179.131 -0.269 RESID 88 (E): CA 59.248 59.248 59.196 0.052 RESID 88 (E): CB 29.937 29.937 29.231 0.706 RESID 88 (E): H 8.720 8.720 8.556 0.164 RESID 89 (R): N 119.258 119.258 119.641 -0.383 RESID 89 (R): HA 3.759 3.759 4.219 -0.460 RESID 89 (R): C 177.540 177.540 178.941 -1.401 RESID 89 (R): CA 61.154 61.154 59.393 1.761 RESID 89 (R): CB 29.703 29.703 30.232 -0.529 RESID 89 (R): H 7.908 7.908 7.912 -0.004 RESID 90 (Q): N 118.561 118.561 119.239 -0.678 RESID 90 (Q): HA 4.009 4.009 4.061 -0.052 RESID 90 (Q): C 177.400 177.400 178.073 -0.673 RESID 90 (Q): CA 59.104 59.104 58.795 0.309 RESID 90 (Q): CB 27.780 27.780 28.295 -0.515 RESID 90 (Q): H 8.030 8.030 8.447 -0.417 RESID 91 (R): N 118.108 118.108 120.027 -1.919 RESID 91 (R): HA 3.938 3.938 3.780 0.158 RESID 91 (R): C 179.997 179.997 178.515 1.482 RESID 91 (R): CA 59.787 59.787 59.577 0.210 RESID 91 (R): CB 30.409 30.409 29.796 0.614 RESID 91 (R): H 7.673 7.673 8.431 -0.758 RESID 92 (W): N 119.458 119.458 118.945 0.513 RESID 92 (W): HA 4.093 4.093 4.466 -0.373 RESID 92 (W): C 178.123 178.123 179.168 -1.045 RESID 92 (W): CA 61.653 61.653 60.211 1.442 RESID 92 (W): CB 28.981 28.981 29.188 -0.207 RESID 92 (W): H 7.863 7.863 7.699 0.164 RESID 93 (L): N 120.008 120.008 118.745 1.263 RESID 93 (L): HA 3.957 3.957 3.936 0.021 RESID 93 (L): C 180.904 180.904 179.529 1.375 RESID 93 (L): CA 58.720 58.720 57.979 0.741 RESID 93 (L): CB 41.501 41.501 40.343 1.157 RESID 93 (L): H 8.974 8.974 7.815 1.159 RESID 94 (V): N 120.390 120.390 119.879 0.511 RESID 94 (V): HA 3.661 3.661 3.537 0.124 RESID 94 (V): C 178.715 178.715 178.155 0.560 RESID 94 (V): CA 66.320 66.320 66.444 -0.124 RESID 94 (V): CB 31.862 31.862 30.655 1.207 RESID 94 (V): H 8.189 8.189 8.494 -0.305 RESID 95 (A): N 123.931 123.931 121.724 2.207 RESID 95 (A): HA 4.090 4.090 3.950 0.140 RESID 95 (A): C 180.143 180.143 180.079 0.064 RESID 95 (A): CA 55.408 55.408 55.175 0.233 RESID 95 (A): CB 18.829 18.829 18.429 0.400 RESID 95 (A): H 7.281 7.281 8.001 -0.720 RESID 96 (L): N 118.121 118.121 118.572 -0.451 RESID 96 (L): HA 3.984 3.984 3.916 0.068 RESID 96 (L): C 179.370 179.370 179.285 0.085 RESID 96 (L): CA 57.757 57.757 57.795 -0.038 RESID 96 (L): CB 41.838 41.838 41.706 0.132 RESID 96 (L): H 9.338 9.338 8.790 0.548 RESID 97 (G): N 105.829 105.829 102.952 2.877 RESID 97 (G): C 176.391 176.391 175.025 1.366 RESID 97 (G): CA 46.627 46.627 46.345 0.282 RESID 97 (G): H 8.228 8.228 8.156 0.072 RESID 98 (S): N 117.592 117.592 115.482 2.110 RESID 98 (S): HA 4.353 4.353 4.417 -0.064 RESID 98 (S): C 176.016 176.016 176.102 -0.086 RESID 98 (S): CA 60.876 60.876 60.273 0.603 RESID 98 (S): CB 63.110 63.110 63.314 -0.204 RESID 98 (S): H 7.991 7.991 7.684 0.307 RESID 99 (S): N 116.943 116.943 118.913 -1.970 RESID 99 (S): HA 4.334 4.334 4.732 -0.398 RESID 99 (S): C 175.349 175.349 175.939 -0.590 RESID 99 (S): CA 60.584 60.584 60.195 0.389 RESID 99 (S): CB 63.867 63.867 63.407 0.460 RESID 99 (S): H 7.966 7.966 8.009 -0.043 RESID 100 (K): N 119.689 119.689 121.902 -2.213 RESID 100 (K): HA 4.063 4.063 4.508 -0.445 RESID 100 (K): C 176.818 176.818 177.446 -0.628 RESID 100 (K): CA 57.839 57.839 56.840 0.999 RESID 100 (K): CB 32.238 32.238 32.486 -0.249 RESID 100 (K): H 7.708 7.708 8.322 -0.614 RESID 101 (A): N 122.140 122.140 123.128 -0.988 RESID 101 (A): HA 4.291 4.291 4.102 0.189 RESID 101 (A): C 177.833 177.833 178.664 -0.831 RESID 101 (A): CA 53.194 53.194 54.574 -1.379 RESID 101 (A): CB 19.071 19.071 17.651 1.420 RESID 101 (A): H 7.826 7.826 8.289 -0.463 RESID 102 (C): N 117.529 117.529 115.158 2.371 RESID 102 (C): HA 4.454 4.454 4.581 -0.127 RESID 102 (C): C 174.839 174.839 174.104 0.735 RESID 102 (C): CA 59.257 59.257 58.530 0.727 RESID 102 (C): CB 27.686 27.686 28.642 -0.956 RESID 102 (C): H 7.997 7.997 7.907 0.090 RESID 103 (L): N 124.244 124.244 123.161 1.083 RESID 103 (L): HA 4.475 4.475 4.490 -0.015 RESID 103 (L): C 177.470 177.470 177.256 0.214 RESID 103 (L): CA 55.411 55.411 53.997 1.414 RESID 103 (L): CB 42.307 42.307 39.763 2.544 RESID 103 (L): H 8.201 8.201 8.155 0.046 RESID 104 (T): N 114.544 114.544 114.589 -0.045 RESID 104 (T): HA 4.359 4.359 4.322 0.037 RESID 104 (T): C 174.069 174.069 175.163 -1.094 RESID 104 (T): CA 61.954 61.954 63.731 -1.777 RESID 104 (T): CB 69.880 69.880 69.620 0.260 RESID 104 (T): H 8.084 8.084 8.282 -0.198 RESID 105 (D): N 123.310 123.310 121.602 1.708 RESID 105 (D): C 176.348 176.348 174.919 1.429 RESID 105 (D): CA 54.445 54.445 54.837 -0.392 RESID 105 (D): CB 41.245 41.245 42.053 -0.809 RESID 105 (D): H 8.340 8.340 8.624 -0.284 RESID 106 (T): N 115.066 115.066 113.298 1.768 RESID 106 (T): HA 4.329 4.329 4.643 -0.314 RESID 106 (T): C 174.532 174.532 173.197 1.335 RESID 106 (T): CA 62.010 62.010 62.153 -0.143 RESID 106 (T): CB 69.646 69.646 71.134 -1.488 RESID 106 (T): H 8.127 8.127 7.831 0.296 RESID 107 (R): N 124.233 124.233 127.980 -3.747 RESID 107 (R): HA 4.419 4.419 4.282 0.137 RESID 107 (R): C 175.750 175.750 175.434 0.316 RESID 107 (R): CA 56.332 56.332 56.306 0.026 RESID 107 (R): CB 30.732 30.732 29.086 1.646 RESID 107 (R): H 8.358 8.358 8.544 -0.186 N HA C CA CB H RESID 3 (L): 10.478 -0.376 2.477 0.490 -1.492 0.215 RESID 4 (G): 1.481 ----- 1.068 0.123 ----- 0.869 RESID 5 (S): -1.334 ----- ----- ----- ----- -0.319 RESID 6 (P): ----- -0.197 0.609 0.650 ----- ----- RESID 7 (E): -2.924 -0.192 0.324 1.209 -1.710 0.142 RESID 8 (F): 1.345 -0.265 0.802 -0.117 0.400 -0.606 RESID 9 (M): 0.172 -0.633 -1.908 0.160 -1.034 -0.127 RESID 10 (E): -3.572 0.520 -0.287 -0.518 -0.605 -0.569 RESID 11 (G): 0.725 ----- -1.189 0.688 ----- -0.333 RESID 12 (V): -0.132 0.046 3.688 -0.091 0.292 -0.006 RESID 13 (L): -2.428 -0.424 0.082 1.232 1.648 -0.234 RESID 14 (Y): -8.798 0.627 -0.428 0.766 3.101 0.360 RESID 15 (K): 1.065 0.991 0.885 -1.262 2.777 0.536 RESID 16 (W): 1.879 -1.028 0.043 1.260 -0.755 -0.356 RESID 17 (T): 1.914 -0.096 ----- -1.547 -0.465 -1.050 RESID 18 (N): -1.462 -0.656 ----- -0.168 -0.514 -0.034 RESID 19 (Y): -4.182 0.001 0.003 0.115 -1.020 -0.417 RESID 20 (L): 5.303 0.211 1.562 0.342 0.073 -0.198 RESID 21 (T): -1.139 -0.209 2.359 1.824 0.906 0.275 RESID 22 (G): -1.082 ----- 1.868 2.987 ----- 0.248 RESID 23 (W): 8.908 ----- 0.946 -1.397 0.963 0.204 RESID 24 (Q): 3.208 1.093 ----- -2.808 4.157 1.230 RESID 25 (P): ----- 0.379 1.302 0.385 0.855 ----- RESID 26 (R): 0.596 ----- -1.850 0.070 0.655 0.668 RESID 27 (W): -2.230 0.306 0.365 -1.430 0.719 0.039 RESID 28 (F): 1.701 -0.098 0.967 1.550 0.013 1.253 RESID 29 (V): -5.482 ----- 1.720 1.745 0.593 0.740 RESID 30 (L): 2.774 0.364 -0.665 -0.061 2.483 0.358 RESID 31 (D): -5.635 -0.168 1.118 -0.083 0.560 -0.664 RESID 32 (N): 0.489 -0.003 ----- -0.103 0.518 0.571 RESID 33 (G): 1.016 ----- -0.668 1.133 ----- 0.417 RESID 34 (I): -1.747 ----- -0.544 -1.256 2.320 0.097 RESID 35 (L): 1.091 0.767 0.175 -0.351 2.165 0.072 RESID 36 (S): 1.762 0.981 -0.110 -0.038 0.960 1.107 RESID 37 (Y): -7.025 0.846 -0.394 -1.884 -1.532 -0.191 RESID 38 (Y): -5.861 ----- 0.955 0.038 0.891 0.331 RESID 39 (D): 2.410 -0.149 0.900 3.647 -2.159 0.136 RESID 40 (S): -5.748 0.048 1.080 -0.127 1.218 0.111 RESID 41 (Q): 2.892 -0.381 1.182 1.292 -1.052 0.453 RESID 42 (D): -0.316 -0.156 -0.465 0.885 -0.111 0.088 RESID 43 (D): -3.029 ----- -0.824 -0.035 1.806 0.207 RESID 44 (V): 4.106 1.017 1.299 0.704 -0.220 -0.637 RESID 45 (C): 0.635 0.153 -0.870 -1.294 -1.141 0.374 RESID 46 (K): 2.997 -0.241 -0.576 1.133 -1.012 -0.295 RESID 47 (G): -1.275 ----- -2.096 -1.554 ----- -0.543 RESID 48 (S): -1.781 -0.906 -0.538 -0.778 0.124 0.372 RESID 49 (K): 3.207 0.183 0.361 -2.687 1.296 0.670 RESID 50 (G): -1.996 ----- -1.800 -0.049 ----- -1.107 RESID 51 (S): -2.828 0.909 0.033 0.850 -0.133 0.243 RESID 52 (I): 0.240 0.230 -0.463 -0.584 3.196 0.464 RESID 53 (K): -1.491 -0.038 -0.399 0.456 0.650 -0.392 RESID 54 (M): 3.492 0.107 2.832 -1.199 ----- 0.321 RESID 55 (A): -1.080 -0.076 -0.580 0.664 0.536 0.813 RESID 56 (V): -8.320 0.287 -0.283 -3.824 -0.599 -0.385 RESID 57 (C): 2.414 ----- 0.380 0.996 -0.347 -0.015 RESID 58 (E): 4.475 ----- 0.290 0.546 -0.910 0.414 RESID 59 (I): 0.281 0.233 0.580 0.752 0.856 0.124 RESID 60 (K): -1.613 ----- 0.849 0.188 1.306 0.462 RESID 61 (V): 4.297 -0.526 1.540 1.322 -1.857 0.290 RESID 62 (H): 1.539 -0.469 ----- 2.177 1.722 -1.208 RESID 63 (S): ----- -0.216 ----- 0.900 0.652 ----- RESID 64 (A): ----- 0.410 -0.109 1.050 3.339 ----- RESID 65 (D): 1.749 ----- 2.043 ----- -1.216 0.344 RESID 66 (N): 4.784 -0.062 -0.265 0.054 -1.200 -0.056 RESID 67 (T): -3.582 0.307 2.893 -0.646 1.771 -0.124 RESID 68 (R): -2.149 0.373 3.042 1.477 2.228 -0.743 RESID 69 (M): 0.994 -0.329 -0.863 -0.037 0.855 0.917 RESID 70 (E): 3.611 -0.002 -0.464 -0.565 -0.761 -0.192 RESID 71 (L): 1.505 0.304 0.606 -0.295 -2.283 -0.215 RESID 72 (I): 4.248 -0.442 1.569 0.734 1.010 0.309 RESID 73 (I): 6.985 ----- ----- ----- 0.479 0.763 RESID 74 (P): ----- -0.243 ----- 0.877 0.357 ----- RESID 75 (G): -0.584 ----- 0.287 -0.040 ----- -0.218 RESID 76 (E): -3.496 ----- 1.072 1.587 ----- -0.055 RESID 77 (Q): -6.558 -0.102 ----- 0.284 2.438 -0.349 RESID 78 (H): 2.968 ----- 0.910 0.325 ----- 0.469 RESID 79 (F): 2.988 ----- 0.690 -0.508 -0.792 1.576 RESID 80 (Y): 0.158 0.531 0.222 -0.254 0.399 0.388 RESID 81 (M): 1.033 0.897 1.043 -0.441 2.073 0.539 RESID 82 (K): -0.161 ----- -0.451 1.067 -0.014 0.081 RESID 83 (A): 6.408 0.244 0.149 -0.350 -0.029 0.723 RESID 84 (V): -3.507 0.794 0.508 -0.540 -0.159 0.197 RESID 85 (N): -3.191 -0.238 ----- -0.297 -0.410 -0.308 RESID 86 (A): -1.210 -0.151 1.298 -0.208 -0.053 0.046 RESID 87 (A): 3.255 -0.020 1.790 0.615 -0.263 -0.145 RESID 88 (E): 0.424 0.135 -0.269 0.052 0.706 0.164 RESID 89 (R): -0.383 -0.460 -1.401 1.761 -0.529 -0.004 RESID 90 (Q): -0.678 -0.052 -0.673 0.309 -0.515 -0.417 RESID 91 (R): -1.919 0.158 1.482 0.210 0.614 -0.758 RESID 92 (W): 0.513 -0.373 -1.045 1.442 -0.207 0.164 RESID 93 (L): 1.263 0.021 1.375 0.741 1.157 1.159 RESID 94 (V): 0.511 0.124 0.560 -0.124 1.207 -0.305 RESID 95 (A): 2.207 0.140 0.064 0.233 0.400 -0.720 RESID 96 (L): -0.451 0.068 0.085 -0.038 0.132 0.548 RESID 97 (G): 2.877 ----- 1.366 0.282 ----- 0.072 RESID 98 (S): 2.110 -0.064 -0.086 0.603 -0.204 0.307 RESID 99 (S): -1.970 -0.398 -0.590 0.389 0.460 -0.043 RESID 100 (K): -2.213 -0.445 -0.628 0.999 -0.249 -0.614 RESID 101 (A): -0.988 0.189 -0.831 -1.379 1.420 -0.463 RESID 102 (C): 2.371 -0.127 0.735 0.727 -0.956 0.090 RESID 103 (L): 1.083 -0.015 0.214 1.414 2.544 0.046 RESID 104 (T): -0.045 0.037 -1.094 -1.777 0.260 -0.198 RESID 105 (D): 1.708 ----- 1.429 -0.392 -0.809 -0.284 RESID 106 (T): 1.768 -0.314 1.335 -0.143 -1.488 0.296 RESID 107 (R): -3.747 0.137 0.316 0.026 1.646 -0.186 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 100 Average Difference: -0.151 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 96 Average Difference: -0.051 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 95 Average Difference: -0.393 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 102 Average Difference: -0.169 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 92 Average Difference: -0.382 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 100 Average Difference: -0.084 +/- 0.515 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 175.576 1.351 RESID 3 (L): N 122.440 122.440 120.058 2.382 RESID 3 (L): HA 4.309 4.309 4.813 -0.504 RESID 3 (L): C 177.798 177.798 175.488 2.310 RESID 3 (L): CA 55.500 55.500 53.777 1.723 RESID 3 (L): CB 42.110 42.110 44.881 -2.771 RESID 3 (L): H 8.461 8.461 7.875 0.586 RESID 4 (G): N 110.100 110.100 107.386 2.714 RESID 4 (G): C 173.722 173.722 174.239 -0.517 RESID 4 (G): CA 45.281 45.281 43.683 1.598 RESID 4 (G): H 8.362 8.362 8.258 0.104 RESID 5 (S): N 117.132 117.132 114.972 2.160 RESID 5 (S): H 8.140 8.140 8.434 -0.294 RESID 6 (P): HA 4.368 4.368 4.665 -0.297 RESID 6 (P): C 176.615 176.615 176.470 0.145 RESID 6 (P): CA 63.559 63.559 62.251 1.308 RESID 7 (E): N 120.183 120.183 125.699 -5.516 RESID 7 (E): HA 4.253 4.253 4.384 -0.131 RESID 7 (E): C 175.034 175.034 174.615 0.419 RESID 7 (E): CA 56.605 56.605 56.110 0.495 RESID 7 (E): CB 30.296 30.296 31.247 -0.951 RESID 7 (E): H 8.363 8.363 8.075 0.288 RESID 8 (F): N 122.573 122.573 121.527 1.046 RESID 8 (F): HA 5.174 5.174 5.398 -0.224 RESID 8 (F): C 174.747 174.747 173.960 0.787 RESID 8 (F): CA 56.975 56.975 56.967 0.008 RESID 8 (F): CB 41.854 41.854 41.501 0.353 RESID 8 (F): H 7.862 7.862 8.347 -0.485 RESID 9 (M): N 127.566 127.566 126.854 0.712 RESID 9 (M): HA 4.073 4.073 4.781 -0.708 RESID 9 (M): C 171.163 171.163 173.120 -1.957 RESID 9 (M): CA 54.666 54.666 53.684 0.983 RESID 9 (M): CB 34.935 34.935 35.489 -0.554 RESID 9 (M): H 7.824 7.824 8.306 -0.482 RESID 10 (E): N 118.934 118.934 124.312 -5.378 RESID 10 (E): HA 5.587 5.587 5.077 0.510 RESID 10 (E): C 174.834 174.834 174.869 -0.035 RESID 10 (E): CA 53.420 53.420 53.764 -0.344 RESID 10 (E): CB 32.552 32.552 33.343 -0.791 RESID 10 (E): H 7.673 7.673 8.442 -0.769 RESID 11 (G): N 108.503 108.503 106.897 1.606 RESID 11 (G): C 170.871 170.871 171.971 -1.100 RESID 11 (G): CA 45.112 45.112 44.738 0.374 RESID 11 (G): H 7.960 7.960 8.182 -0.222 RESID 12 (V): N 119.772 119.772 119.268 0.504 RESID 12 (V): HA 4.389 4.389 4.620 -0.231 RESID 12 (V): C 177.803 177.803 174.108 3.695 RESID 12 (V): CA 62.456 62.456 62.230 0.226 RESID 12 (V): CB 33.166 33.166 33.194 -0.028 RESID 12 (V): H 8.423 8.423 8.442 -0.019 RESID 13 (L): N 126.035 126.035 127.427 -1.392 RESID 13 (L): HA 4.358 4.358 4.760 -0.402 RESID 13 (L): C 175.356 175.356 175.338 0.018 RESID 13 (L): CA 54.191 54.191 52.739 1.452 RESID 13 (L): CB 46.411 46.411 43.902 2.509 RESID 13 (L): H 8.629 8.629 8.894 -0.265 RESID 14 (Y): N 119.274 119.274 126.748 -7.474 RESID 14 (Y): HA 4.992 4.992 4.569 0.423 RESID 14 (Y): C 174.995 174.995 174.734 0.261 RESID 14 (Y): CA 57.627 57.627 58.813 -1.186 RESID 14 (Y): CB 39.433 39.433 38.513 0.920 RESID 14 (Y): H 9.012 9.012 8.836 0.176 RESID 15 (K): N 124.274 124.274 123.150 1.124 RESID 15 (K): HA 5.468 5.468 4.804 0.664 RESID 15 (K): C 175.828 175.828 175.005 0.823 RESID 15 (K): CA 54.120 54.120 53.514 0.606 RESID 15 (K): CB 37.214 37.214 36.676 0.538 RESID 15 (K): H 9.510 9.510 8.236 1.274 RESID 16 (W): N 129.372 129.372 124.259 5.113 RESID 16 (W): HA 3.851 3.851 5.024 -1.173 RESID 16 (W): C 175.958 175.958 176.523 -0.565 RESID 16 (W): CA 57.958 57.958 58.749 -0.791 RESID 16 (W): CB 29.329 29.329 30.032 -0.703 RESID 16 (W): H 8.297 8.297 8.869 -0.572 RESID 17 (T): N 121.104 121.104 118.923 2.181 RESID 17 (T): HA 4.097 4.097 4.549 -0.452 RESID 17 (T): CA 61.412 61.412 60.459 0.953 RESID 17 (T): CB 69.375 69.375 69.398 -0.023 RESID 17 (T): H 6.741 6.741 7.690 -0.949 RESID 18 (N): N 115.691 115.691 119.059 -3.368 RESID 18 (N): HA 4.002 4.002 4.506 -0.504 RESID 18 (N): CA 52.069 52.069 54.077 -2.008 RESID 18 (N): CB 39.292 39.292 37.196 2.096 RESID 18 (N): H 7.343 7.343 8.307 -0.964 RESID 19 (Y): N 115.718 115.718 115.262 0.456 RESID 19 (Y): HA 4.268 4.268 4.000 0.268 RESID 19 (Y): C 176.094 176.094 174.953 1.141 RESID 19 (Y): CA 60.745 60.745 61.321 -0.576 RESID 19 (Y): CB 37.868 37.868 37.081 0.787 RESID 19 (Y): H 8.291 8.291 7.993 0.298 RESID 20 (L): N 121.168 121.168 118.085 3.083 RESID 20 (L): HA 4.073 4.073 3.898 0.175 RESID 20 (L): C 178.735 178.735 177.409 1.326 RESID 20 (L): CA 56.961 56.961 56.793 0.168 RESID 20 (L): CB 41.913 41.913 42.072 -0.159 RESID 20 (L): H 7.831 7.831 8.093 -0.262 RESID 21 (T): N 108.546 108.546 110.168 -1.622 RESID 21 (T): HA 4.139 4.139 4.278 -0.139 RESID 21 (T): C 175.828 175.828 174.503 1.325 RESID 21 (T): CA 62.209 62.209 60.497 1.712 RESID 21 (T): CB 69.227 69.227 70.680 -1.454 RESID 21 (T): H 7.654 7.654 7.146 0.508 RESID 22 (G): N 110.186 110.186 110.720 -0.534 RESID 22 (G): C 175.116 175.116 173.600 1.516 RESID 22 (G): CA 46.127 46.127 46.329 -0.202 RESID 22 (G): H 7.665 7.665 8.737 -1.072 RESID 23 (W): N 127.302 127.302 117.088 10.214 RESID 23 (W): C 176.536 176.536 173.688 2.848 RESID 23 (W): CA 57.055 57.055 55.727 1.328 RESID 23 (W): CB 29.802 29.802 31.372 -1.570 RESID 23 (W): H 8.811 8.811 7.293 1.518 RESID 24 (Q): N 122.955 122.955 121.315 1.640 RESID 24 (Q): HA 5.155 5.155 4.391 0.764 RESID 24 (Q): CA 52.347 52.347 53.098 -0.751 RESID 24 (Q): CB 31.409 31.409 31.263 0.146 RESID 24 (Q): H 8.899 8.899 8.844 0.055 RESID 25 (P): HA 4.171 4.171 4.211 -0.040 RESID 25 (P): C 176.873 176.873 176.036 0.837 RESID 25 (P): CA 62.919 62.919 62.821 0.098 RESID 25 (P): CB 31.421 31.421 30.265 1.156 RESID 26 (R): N 123.809 123.809 122.841 0.968 RESID 26 (R): C 173.109 173.109 175.362 -2.253 RESID 26 (R): CA 53.342 53.342 54.063 -0.721 RESID 26 (R): CB 34.104 34.104 32.815 1.289 RESID 26 (R): H 9.011 9.011 8.210 0.801 RESID 27 (W): N 121.890 121.890 124.050 -2.160 RESID 27 (W): HA 5.053 5.053 4.916 0.137 RESID 27 (W): C 174.694 174.694 174.225 0.469 RESID 27 (W): CA 56.241 56.241 57.500 -1.259 RESID 27 (W): CB 31.263 31.263 30.991 0.272 RESID 27 (W): H 8.351 8.351 8.389 -0.038 RESID 28 (F): N 128.791 128.791 126.648 2.143 RESID 28 (F): HA 5.357 5.357 5.370 -0.013 RESID 28 (F): C 174.662 174.662 173.926 0.736 RESID 28 (F): CA 56.761 56.761 55.622 1.139 RESID 28 (F): CB 43.209 43.209 43.137 0.072 RESID 28 (F): H 9.003 9.003 7.935 1.068 RESID 29 (V): N 117.785 117.785 122.287 -4.502 RESID 29 (V): C 174.825 174.825 173.194 1.631 RESID 29 (V): CA 61.832 61.832 60.444 1.389 RESID 29 (V): CB 36.454 36.454 35.932 0.522 RESID 29 (V): H 9.036 9.036 8.375 0.661 RESID 30 (L): N 132.216 132.216 129.924 2.292 RESID 30 (L): HA 5.283 5.283 5.172 0.111 RESID 30 (L): C 173.473 173.473 174.116 -0.643 RESID 30 (L): CA 53.255 53.255 53.204 0.051 RESID 30 (L): CB 44.978 44.978 42.687 2.291 RESID 30 (L): H 9.531 9.531 9.236 0.295 RESID 31 (D): N 122.346 122.346 126.257 -3.911 RESID 31 (D): HA 5.122 5.122 5.212 -0.090 RESID 31 (D): C 177.018 177.018 176.097 0.921 RESID 31 (D): CA 53.744 53.744 53.205 0.539 RESID 31 (D): CB 43.967 43.967 44.278 -0.311 RESID 31 (D): H 8.488 8.488 9.112 -0.624 RESID 32 (N): N 125.904 125.904 122.735 3.169 RESID 32 (N): HA 4.389 4.389 4.349 0.040 RESID 32 (N): CA 54.413 54.413 54.812 -0.399 RESID 32 (N): CB 37.862 37.862 37.358 0.504 RESID 32 (N): H 9.237 9.237 8.810 0.427 RESID 33 (G): N 102.880 102.880 101.881 0.999 RESID 33 (G): C 173.274 173.274 173.936 -0.662 RESID 33 (G): CA 45.947 45.947 44.913 1.034 RESID 33 (G): H 9.027 9.027 8.450 0.577 RESID 34 (I): N 122.650 122.650 123.777 -1.127 RESID 34 (I): C 174.755 174.755 174.994 -0.239 RESID 34 (I): CA 59.277 59.277 60.480 -1.203 RESID 34 (I): CB 39.293 39.293 37.614 1.679 RESID 34 (I): H 7.934 7.934 7.859 0.075 RESID 35 (L): N 132.274 132.274 130.274 2.000 RESID 35 (L): HA 5.430 5.430 4.753 0.677 RESID 35 (L): C 175.154 175.154 175.076 0.078 RESID 35 (L): CA 53.223 53.223 53.538 -0.315 RESID 35 (L): CB 44.557 44.557 42.603 1.954 RESID 35 (L): H 9.257 9.257 9.007 0.250 RESID 36 (S): N 123.850 123.850 120.430 3.420 RESID 36 (S): HA 5.377 5.377 4.523 0.854 RESID 36 (S): C 171.941 171.941 172.591 -0.650 RESID 36 (S): CA 57.378 57.378 56.280 1.098 RESID 36 (S): CB 66.081 66.081 65.099 0.982 RESID 36 (S): H 9.657 9.657 8.629 1.028 RESID 37 (Y): N 115.856 115.856 120.093 -4.237 RESID 37 (Y): HA 5.647 5.647 4.601 1.046 RESID 37 (Y): C 172.754 172.754 174.709 -1.955 RESID 37 (Y): CA 54.712 54.712 56.845 -2.133 RESID 37 (Y): CB 39.725 39.725 40.394 -0.669 RESID 37 (Y): H 7.442 7.442 7.962 -0.520 RESID 38 (Y): N 118.122 118.122 119.098 -0.976 RESID 38 (Y): C 175.765 175.765 175.462 0.303 RESID 38 (Y): CA 56.276 56.276 56.966 -0.690 RESID 38 (Y): CB 43.323 43.323 41.652 1.671 RESID 38 (Y): H 9.079 9.079 8.639 0.440 RESID 39 (D): N 122.199 122.199 119.819 2.380 RESID 39 (D): HA 4.605 4.605 4.842 -0.237 RESID 39 (D): C 176.308 176.308 176.628 -0.320 RESID 39 (D): CA 58.335 58.335 56.011 2.324 RESID 39 (D): CB 40.474 40.474 42.512 -2.038 RESID 39 (D): H 9.455 9.455 8.977 0.478 RESID 40 (S): N 107.524 107.524 112.656 -5.132 RESID 40 (S): HA 4.542 4.542 4.634 -0.092 RESID 40 (S): C 173.730 173.730 174.284 -0.554 RESID 40 (S): CA 57.306 57.306 56.915 0.391 RESID 40 (S): CB 65.573 65.573 66.011 -0.438 RESID 40 (S): H 7.482 7.482 7.661 -0.179 RESID 41 (Q): N 123.420 123.420 119.461 3.959 RESID 41 (Q): HA 2.474 2.474 3.246 -0.772 RESID 41 (Q): C 177.036 177.036 175.184 1.852 RESID 41 (Q): CA 58.321 58.321 56.806 1.515 RESID 41 (Q): CB 27.164 27.164 28.235 -1.071 RESID 41 (Q): H 8.808 8.808 8.534 0.274 RESID 42 (D): N 116.813 116.813 116.051 0.762 RESID 42 (D): HA 4.253 4.253 4.478 -0.225 RESID 42 (D): C 176.577 176.577 176.611 -0.034 RESID 42 (D): CA 55.803 55.803 55.029 0.774 RESID 42 (D): CB 40.541 40.541 40.517 0.023 RESID 42 (D): H 7.736 7.736 7.950 -0.214 RESID 43 (D): N 117.372 117.372 120.954 -3.582 RESID 43 (D): C 177.159 177.159 177.335 -0.176 RESID 43 (D): CA 54.786 54.786 55.826 -1.040 RESID 43 (D): CB 42.605 42.605 40.945 1.660 RESID 43 (D): H 7.357 7.357 7.612 -0.255 RESID 44 (V): N 121.936 121.936 117.725 4.211 RESID 44 (V): HA 3.343 3.343 2.293 1.050 RESID 44 (V): C 178.207 178.207 176.015 2.192 RESID 44 (V): CA 65.373 65.373 64.879 0.494 RESID 44 (V): CB 31.107 31.107 30.808 0.299 RESID 44 (V): H 7.038 7.038 7.873 -0.835 RESID 45 (C): N 115.418 115.418 113.643 1.775 RESID 45 (C): HA 4.417 4.417 4.326 0.091 RESID 45 (C): C 175.120 175.120 175.570 -0.450 RESID 45 (C): CA 59.226 59.226 59.675 -0.449 RESID 45 (C): CB 27.083 27.083 28.841 -1.758 RESID 45 (C): H 8.107 8.107 7.509 0.598 RESID 46 (K): N 121.812 121.812 118.580 3.232 RESID 46 (K): HA 4.402 4.402 4.659 -0.257 RESID 46 (K): C 177.057 177.057 176.005 1.052 RESID 46 (K): CA 56.851 56.851 54.867 1.984 RESID 46 (K): CB 33.116 33.116 32.853 0.263 RESID 46 (K): H 7.826 7.826 7.725 0.101 RESID 47 (G): N 107.480 107.480 109.104 -1.624 RESID 47 (G): C 173.017 173.017 174.805 -1.788 RESID 47 (G): CA 44.270 44.270 45.192 -0.922 RESID 47 (G): H 7.727 7.727 8.673 -0.946 RESID 48 (S): N 116.349 116.349 119.947 -3.598 RESID 48 (S): HA 3.744 3.744 4.127 -0.383 RESID 48 (S): C 175.219 175.219 174.450 0.769 RESID 48 (S): CA 58.048 58.048 61.019 -2.971 RESID 48 (S): CB 63.828 63.828 62.553 1.275 RESID 48 (S): H 8.459 8.459 9.046 -0.587 RESID 49 (K): N 121.212 121.212 117.404 3.808 RESID 49 (K): HA 4.139 4.139 4.024 0.115 RESID 49 (K): C 176.490 176.490 175.951 0.539 RESID 49 (K): CA 55.575 55.575 57.394 -1.819 RESID 49 (K): CB 32.202 32.202 31.490 0.712 RESID 49 (K): H 8.374 8.374 8.205 0.169 RESID 50 (G): N 106.064 106.064 106.630 -0.566 RESID 50 (G): C 170.989 170.989 172.330 -1.341 RESID 50 (G): CA 45.094 45.094 44.160 0.934 RESID 50 (G): H 6.707 6.707 7.913 -1.206 RESID 51 (S): N 113.370 113.370 117.557 -4.187 RESID 51 (S): HA 5.353 5.353 4.633 0.720 RESID 51 (S): C 172.793 172.793 173.106 -0.313 RESID 51 (S): CA 57.684 57.684 56.954 0.730 RESID 51 (S): CB 65.904 65.904 66.109 -0.205 RESID 51 (S): H 8.165 8.165 8.250 -0.085 RESID 52 (I): N 123.543 123.543 123.694 -0.151 RESID 52 (I): HA 4.203 4.203 4.028 0.175 RESID 52 (I): C 174.296 174.296 174.911 -0.615 RESID 52 (I): CA 60.232 60.232 60.633 -0.402 RESID 52 (I): CB 42.277 42.277 39.719 2.558 RESID 52 (I): H 9.291 9.291 8.907 0.384 RESID 53 (K): N 127.671 127.671 127.818 -0.147 RESID 53 (K): HA 4.418 4.418 4.527 -0.109 RESID 53 (K): C 176.204 176.204 176.391 -0.187 RESID 53 (K): CA 56.273 56.273 55.529 0.744 RESID 53 (K): CB 32.239 32.239 31.849 0.390 RESID 53 (K): H 8.442 8.442 8.714 -0.272 RESID 54 (M): N 124.264 124.264 121.362 2.902 RESID 54 (M): HA 4.565 4.565 4.437 0.128 RESID 54 (M): C 178.812 178.812 175.864 2.948 RESID 54 (M): CA 55.632 55.632 56.670 -1.038 RESID 54 (M): H 8.156 8.156 7.788 0.368 RESID 55 (A): N 119.401 119.401 121.580 -2.179 RESID 55 (A): HA 4.138 4.138 4.233 -0.095 RESID 55 (A): C 178.775 178.775 178.653 0.122 RESID 55 (A): CA 55.027 55.027 54.495 0.532 RESID 55 (A): CB 19.320 19.320 18.530 0.790 RESID 55 (A): H 8.816 8.816 7.817 0.999 RESID 56 (V): N 106.427 106.427 113.964 -7.537 RESID 56 (V): HA 4.558 4.558 4.102 0.456 RESID 56 (V): C 175.044 175.044 175.583 -0.539 RESID 56 (V): CA 60.196 60.196 63.977 -3.781 RESID 56 (V): CB 31.832 31.832 31.687 0.145 RESID 56 (V): H 7.126 7.126 7.777 -0.651 RESID 57 (C): N 120.020 120.020 118.279 1.741 RESID 57 (C): C 173.804 173.804 173.257 0.547 RESID 57 (C): CA 58.190 58.190 57.294 0.896 RESID 57 (C): CB 30.086 30.086 31.008 -0.922 RESID 57 (C): H 7.407 7.407 7.386 0.021 RESID 58 (E): N 124.517 124.517 119.510 5.007 RESID 58 (E): C 175.057 175.057 174.869 0.188 RESID 58 (E): CA 54.953 54.953 54.320 0.633 RESID 58 (E): CB 31.854 31.854 32.888 -1.034 RESID 58 (E): H 8.802 8.802 8.488 0.314 RESID 59 (I): N 124.328 124.328 123.160 1.168 RESID 59 (I): HA 4.616 4.616 4.257 0.359 RESID 59 (I): C 175.506 175.506 174.859 0.647 RESID 59 (I): CA 60.684 60.684 60.435 0.249 RESID 59 (I): CB 39.690 39.690 38.842 0.848 RESID 59 (I): H 8.698 8.698 8.513 0.185 RESID 60 (K): N 128.368 128.368 129.178 -0.810 RESID 60 (K): C 175.590 175.590 174.868 0.722 RESID 60 (K): CA 54.620 54.620 55.273 -0.653 RESID 60 (K): CB 34.844 34.844 34.419 0.425 RESID 60 (K): H 9.193 9.193 8.422 0.771 RESID 61 (V): N 125.010 125.010 119.881 5.129 RESID 61 (V): HA 4.002 4.002 4.400 -0.398 RESID 61 (V): C 175.339 175.339 174.218 1.121 RESID 61 (V): CA 62.356 62.356 59.910 2.446 RESID 61 (V): CB 33.123 33.123 35.621 -2.498 RESID 61 (V): H 8.793 8.793 8.443 0.350 RESID 62 (H): N 128.494 128.494 125.329 3.165 RESID 62 (H): HA 4.323 4.323 4.833 -0.510 RESID 62 (H): CA 58.696 58.696 55.603 3.093 RESID 62 (H): CB 32.870 32.870 31.027 1.843 RESID 62 (H): H 7.462 7.462 8.503 -1.041 RESID 63 (S): HA 4.217 4.217 4.444 -0.227 RESID 63 (S): CA 60.341 60.341 59.175 1.166 RESID 63 (S): CB 63.582 63.582 61.719 1.863 RESID 64 (A): HA 4.567 4.567 4.479 0.088 RESID 64 (A): C 176.765 176.765 176.016 0.749 RESID 64 (A): CA 53.098 53.098 52.988 0.110 RESID 64 (A): CB 20.953 20.953 19.619 1.333 RESID 65 (D): N 121.526 121.526 118.012 3.514 RESID 65 (D): C 176.373 176.373 176.682 -0.309 RESID 65 (D): CB 40.931 40.931 41.352 -0.421 RESID 65 (D): H 8.969 8.969 7.902 1.067 RESID 66 (N): N 122.414 122.414 114.028 8.386 RESID 66 (N): HA 4.534 4.534 4.396 0.139 RESID 66 (N): C 174.154 174.154 173.944 0.210 RESID 66 (N): CA 54.138 54.138 55.102 -0.964 RESID 66 (N): CB 37.392 37.392 38.034 -0.642 RESID 66 (N): H 8.407 8.407 8.838 -0.431 RESID 67 (T): N 104.908 104.908 108.283 -3.375 RESID 67 (T): HA 4.240 4.240 4.577 -0.337 RESID 67 (T): C 175.932 175.932 173.138 2.794 RESID 67 (T): CA 62.196 62.196 61.163 1.033 RESID 67 (T): CB 69.977 69.977 69.475 0.502 RESID 67 (T): H 8.368 8.368 8.094 0.274 RESID 68 (R): N 122.715 122.715 121.496 1.219 RESID 68 (R): HA 5.055 5.055 4.770 0.285 RESID 68 (R): C 176.355 176.355 174.220 2.135 RESID 68 (R): CA 56.412 56.412 54.948 1.464 RESID 68 (R): CB 34.378 34.378 32.558 1.820 RESID 68 (R): H 7.541 7.541 8.251 -0.710 RESID 69 (M): N 120.293 120.293 123.373 -3.080 RESID 69 (M): HA 5.025 5.025 4.850 0.175 RESID 69 (M): C 172.526 172.526 173.225 -0.699 RESID 69 (M): CA 55.311 55.311 55.143 0.168 RESID 69 (M): CB 37.154 37.154 37.318 -0.164 RESID 69 (M): H 9.035 9.035 8.187 0.848 RESID 70 (E): N 121.814 121.814 118.106 3.708 RESID 70 (E): HA 5.398 5.398 5.622 -0.224 RESID 70 (E): C 173.671 173.671 174.740 -1.069 RESID 70 (E): CA 54.472 54.472 54.215 0.257 RESID 70 (E): CB 33.851 33.851 34.572 -0.721 RESID 70 (E): H 9.045 9.045 9.001 0.044 RESID 71 (L): N 123.399 123.399 121.330 2.069 RESID 71 (L): HA 5.177 5.177 4.764 0.413 RESID 71 (L): C 175.506 175.506 175.004 0.502 RESID 71 (L): CA 53.288 53.288 53.344 -0.056 RESID 71 (L): CB 43.749 43.749 46.113 -2.364 RESID 71 (L): H 8.695 8.695 8.342 0.353 RESID 72 (I): N 124.314 124.314 119.105 5.209 RESID 72 (I): HA 4.253 4.253 4.761 -0.508 RESID 72 (I): C 175.469 175.469 173.990 1.479 RESID 72 (I): CA 60.828 60.828 59.950 0.878 RESID 72 (I): CB 39.898 39.898 39.442 0.456 RESID 72 (I): H 8.978 8.978 8.797 0.181 RESID 73 (I): N 129.140 129.140 121.727 7.413 RESID 73 (I): CB 40.058 40.058 40.057 0.001 RESID 73 (I): H 8.625 8.625 8.358 0.267 RESID 74 (P): HA 4.228 4.228 4.276 -0.048 RESID 74 (P): CA 64.456 64.456 64.650 -0.194 RESID 74 (P): CB 31.773 31.773 31.026 0.747 RESID 75 (G): N 112.573 112.573 112.670 -0.097 RESID 75 (G): C 174.005 174.005 173.695 0.310 RESID 75 (G): CA 45.558 45.558 45.280 0.278 RESID 75 (G): H 8.703 8.703 8.869 -0.166 RESID 76 (E): N 119.016 119.016 120.527 -1.511 RESID 76 (E): C 175.916 175.916 174.583 1.333 RESID 76 (E): CA 56.271 56.271 55.025 1.246 RESID 76 (E): H 8.197 8.197 8.072 0.125 RESID 77 (Q): N 118.255 118.255 125.059 -6.804 RESID 77 (Q): HA 4.525 4.525 4.608 -0.083 RESID 77 (Q): CA 55.704 55.704 55.278 0.426 RESID 77 (Q): CB 30.981 30.981 28.679 2.302 RESID 77 (Q): H 8.285 8.285 8.672 -0.387 RESID 78 (H): N 121.575 121.575 119.416 2.159 RESID 78 (H): C 173.839 173.839 172.712 1.127 RESID 78 (H): CA 55.485 55.485 55.462 0.023 RESID 78 (H): H 8.560 8.560 7.912 0.648 RESID 79 (F): N 125.005 125.005 122.315 2.690 RESID 79 (F): C 174.351 174.351 173.666 0.685 RESID 79 (F): CA 56.285 56.285 56.726 -0.441 RESID 79 (F): CB 40.770 40.770 40.881 -0.111 RESID 79 (F): H 9.087 9.087 7.812 1.275 RESID 80 (Y): N 124.361 124.361 123.276 1.085 RESID 80 (Y): HA 5.177 5.177 4.555 0.622 RESID 80 (Y): C 175.253 175.253 175.636 -0.383 RESID 80 (Y): CA 56.763 56.763 57.797 -1.034 RESID 80 (Y): CB 39.769 39.769 39.950 -0.181 RESID 80 (Y): H 8.866 8.866 8.517 0.349 RESID 81 (M): N 120.306 120.306 115.290 5.016 RESID 81 (M): HA 5.953 5.953 4.875 1.078 RESID 81 (M): C 175.038 175.038 174.008 1.030 RESID 81 (M): CA 54.451 54.451 55.253 -0.802 RESID 81 (M): CB 38.697 38.697 36.296 2.401 RESID 81 (M): H 8.836 8.836 8.160 0.676 RESID 82 (K): N 121.222 121.222 122.118 -0.896 RESID 82 (K): C 174.355 174.355 174.685 -0.330 RESID 82 (K): CA 55.350 55.350 54.317 1.033 RESID 82 (K): CB 36.179 36.179 36.858 -0.679 RESID 82 (K): H 9.098 9.098 8.880 0.218 RESID 83 (A): N 126.680 126.680 121.076 5.604 RESID 83 (A): HA 4.760 4.760 4.593 0.167 RESID 83 (A): C 177.120 177.120 176.971 0.149 RESID 83 (A): CA 49.943 49.943 50.443 -0.500 RESID 83 (A): CB 21.326 21.326 21.474 -0.148 RESID 83 (A): H 8.732 8.732 8.160 0.572 RESID 84 (V): N 115.360 115.360 119.685 -4.325 RESID 84 (V): HA 3.815 3.815 3.373 0.442 RESID 84 (V): C 175.637 175.637 175.411 0.226 RESID 84 (V): CA 64.889 64.889 65.436 -0.547 RESID 84 (V): CB 32.025 32.025 32.343 -0.318 RESID 84 (V): H 9.088 9.088 8.951 0.137 RESID 85 (N): N 109.626 109.626 112.850 -3.224 RESID 85 (N): HA 4.445 4.445 4.743 -0.298 RESID 85 (N): CA 52.228 52.228 52.367 -0.139 RESID 85 (N): CB 39.666 39.666 40.898 -1.232 RESID 85 (N): H 7.255 7.255 7.661 -0.406 RESID 86 (A): N 122.120 122.120 122.972 -0.852 RESID 86 (A): HA 4.174 4.174 4.755 -0.581 RESID 86 (A): C 180.174 180.174 178.973 1.201 RESID 86 (A): CA 55.112 55.112 54.755 0.357 RESID 86 (A): CB 18.729 18.729 19.083 -0.354 RESID 86 (A): H 8.640 8.640 8.624 0.016 RESID 87 (A): N 124.182 124.182 121.128 3.054 RESID 87 (A): HA 4.181 4.181 4.214 -0.033 RESID 87 (A): C 181.170 181.170 179.326 1.844 RESID 87 (A): CA 55.166 55.166 54.513 0.653 RESID 87 (A): CB 17.654 17.654 17.948 -0.294 RESID 87 (A): H 8.360 8.360 8.503 -0.143 RESID 88 (E): N 119.969 119.969 119.677 0.292 RESID 88 (E): HA 4.238 4.238 4.050 0.188 RESID 88 (E): C 178.862 178.862 178.904 -0.042 RESID 88 (E): CA 59.248 59.248 59.286 -0.038 RESID 88 (E): CB 29.937 29.937 29.342 0.595 RESID 88 (E): H 8.720 8.720 8.682 0.038 RESID 89 (R): N 119.258 119.258 119.317 -0.059 RESID 89 (R): HA 3.759 3.759 4.091 -0.332 RESID 89 (R): C 177.540 177.540 178.504 -0.964 RESID 89 (R): CA 61.154 61.154 59.226 1.928 RESID 89 (R): CB 29.703 29.703 29.929 -0.226 RESID 89 (R): H 7.908 7.908 7.997 -0.089 RESID 90 (Q): N 118.561 118.561 118.205 0.356 RESID 90 (Q): HA 4.009 4.009 4.023 -0.014 RESID 90 (Q): C 177.400 177.400 178.296 -0.896 RESID 90 (Q): CA 59.104 59.104 59.065 0.039 RESID 90 (Q): CB 27.780 27.780 28.240 -0.460 RESID 90 (Q): H 8.030 8.030 8.262 -0.232 RESID 91 (R): N 118.108 118.108 118.889 -0.781 RESID 91 (R): HA 3.938 3.938 3.807 0.131 RESID 91 (R): C 179.997 179.997 178.605 1.392 RESID 91 (R): CA 59.787 59.787 59.444 0.343 RESID 91 (R): CB 30.409 30.409 29.767 0.642 RESID 91 (R): H 7.673 7.673 8.471 -0.798 RESID 92 (W): N 119.458 119.458 118.786 0.672 RESID 92 (W): HA 4.093 4.093 4.417 -0.324 RESID 92 (W): C 178.123 178.123 178.643 -0.520 RESID 92 (W): CA 61.653 61.653 60.319 1.334 RESID 92 (W): CB 28.981 28.981 29.306 -0.325 RESID 92 (W): H 7.863 7.863 7.590 0.273 RESID 93 (L): N 120.008 120.008 118.782 1.226 RESID 93 (L): HA 3.957 3.957 3.955 0.002 RESID 93 (L): C 180.904 180.904 179.555 1.349 RESID 93 (L): CA 58.720 58.720 57.457 1.263 RESID 93 (L): CB 41.501 41.501 40.088 1.413 RESID 93 (L): H 8.974 8.974 7.886 1.088 RESID 94 (V): N 120.390 120.390 120.092 0.298 RESID 94 (V): HA 3.661 3.661 3.546 0.115 RESID 94 (V): C 178.715 178.715 177.992 0.723 RESID 94 (V): CA 66.320 66.320 66.548 -0.228 RESID 94 (V): CB 31.862 31.862 30.665 1.197 RESID 94 (V): H 8.189 8.189 8.633 -0.444 RESID 95 (A): N 123.931 123.931 121.575 2.356 RESID 95 (A): HA 4.090 4.090 4.008 0.082 RESID 95 (A): C 180.143 180.143 179.957 0.186 RESID 95 (A): CA 55.408 55.408 55.222 0.186 RESID 95 (A): CB 18.829 18.829 18.294 0.535 RESID 95 (A): H 7.281 7.281 7.621 -0.340 RESID 96 (L): N 118.121 118.121 118.598 -0.477 RESID 96 (L): HA 3.984 3.984 3.952 0.032 RESID 96 (L): C 179.370 179.370 179.431 -0.061 RESID 96 (L): CA 57.757 57.757 57.795 -0.038 RESID 96 (L): CB 41.838 41.838 41.770 0.068 RESID 96 (L): H 9.338 9.338 8.737 0.601 RESID 97 (G): N 105.829 105.829 102.609 3.220 RESID 97 (G): C 176.391 176.391 174.997 1.394 RESID 97 (G): CA 46.627 46.627 45.957 0.670 RESID 97 (G): H 8.228 8.228 8.021 0.207 RESID 98 (S): N 117.592 117.592 116.001 1.591 RESID 98 (S): HA 4.353 4.353 4.475 -0.122 RESID 98 (S): C 176.016 176.016 176.049 -0.033 RESID 98 (S): CA 60.876 60.876 60.089 0.787 RESID 98 (S): CB 63.110 63.110 63.495 -0.385 RESID 98 (S): H 7.991 7.991 7.770 0.221 RESID 99 (S): N 116.943 116.943 117.725 -0.782 RESID 99 (S): HA 4.334 4.334 4.472 -0.138 RESID 99 (S): C 175.349 175.349 175.930 -0.581 RESID 99 (S): CA 60.584 60.584 60.574 0.010 RESID 99 (S): CB 63.867 63.867 63.499 0.367 RESID 99 (S): H 7.966 7.966 8.233 -0.267 RESID 100 (K): N 119.689 119.689 121.719 -2.030 RESID 100 (K): HA 4.063 4.063 4.274 -0.211 RESID 100 (K): C 176.818 176.818 177.478 -0.660 RESID 100 (K): CA 57.839 57.839 57.406 0.433 RESID 100 (K): CB 32.238 32.238 32.197 0.041 RESID 100 (K): H 7.708 7.708 8.171 -0.463 RESID 101 (A): N 122.140 122.140 121.697 0.443 RESID 101 (A): HA 4.291 4.291 4.097 0.194 RESID 101 (A): C 177.833 177.833 178.693 -0.860 RESID 101 (A): CA 53.194 53.194 54.764 -1.570 RESID 101 (A): CB 19.071 19.071 17.839 1.232 RESID 101 (A): H 7.826 7.826 8.346 -0.520 RESID 102 (C): N 117.529 117.529 114.755 2.774 RESID 102 (C): HA 4.454 4.454 4.379 0.075 RESID 102 (C): C 174.839 174.839 176.045 -1.206 RESID 102 (C): CA 59.257 59.257 59.611 -0.354 RESID 102 (C): CB 27.686 27.686 28.253 -0.567 RESID 102 (C): H 7.997 7.997 8.147 -0.150 RESID 103 (L): N 124.244 124.244 120.527 3.717 RESID 103 (L): HA 4.475 4.475 4.640 -0.165 RESID 103 (L): C 177.470 177.470 177.033 0.437 RESID 103 (L): CA 55.411 55.411 56.697 -1.286 RESID 103 (L): CB 42.307 42.307 42.604 -0.297 RESID 103 (L): H 8.201 8.201 7.849 0.352 RESID 104 (T): N 114.544 114.544 110.415 4.129 RESID 104 (T): HA 4.359 4.359 3.739 0.620 RESID 104 (T): C 174.069 174.069 175.592 -1.523 RESID 104 (T): CA 61.954 61.954 65.773 -3.819 RESID 104 (T): CB 69.880 69.880 66.874 3.006 RESID 104 (T): H 8.084 8.084 8.538 -0.454 RESID 105 (D): N 123.310 123.310 123.209 0.101 RESID 105 (D): C 176.348 176.348 176.398 -0.050 RESID 105 (D): CA 54.445 54.445 55.477 -1.032 RESID 105 (D): CB 41.245 41.245 43.769 -2.524 RESID 105 (D): H 8.340 8.340 8.188 0.152 RESID 106 (T): N 115.066 115.066 112.363 2.703 RESID 106 (T): HA 4.329 4.329 4.555 -0.226 RESID 106 (T): C 174.532 174.532 173.983 0.549 RESID 106 (T): CA 62.010 62.010 61.398 0.612 RESID 106 (T): CB 69.646 69.646 70.634 -0.988 RESID 106 (T): H 8.127 8.127 8.040 0.087 RESID 107 (R): N 124.233 124.233 121.938 2.295 RESID 107 (R): HA 4.419 4.419 4.463 -0.044 RESID 107 (R): C 175.750 175.750 175.313 0.437 RESID 107 (R): CA 56.332 56.332 56.096 0.236 RESID 107 (R): CB 30.732 30.732 31.006 -0.274 RESID 107 (R): H 8.358 8.358 8.323 0.035 N HA C CA CB H RESID 3 (L): 2.382 -0.504 2.310 1.723 -2.771 0.586 RESID 4 (G): 2.714 ----- -0.517 1.598 ----- 0.104 RESID 5 (S): 2.160 ----- ----- ----- ----- -0.294 RESID 6 (P): ----- -0.297 0.145 1.308 ----- ----- RESID 7 (E): -5.516 -0.131 0.419 0.495 -0.951 0.288 RESID 8 (F): 1.046 -0.224 0.787 0.008 0.353 -0.485 RESID 9 (M): 0.712 -0.708 -1.957 0.983 -0.554 -0.482 RESID 10 (E): -5.378 0.510 -0.035 -0.344 -0.791 -0.769 RESID 11 (G): 1.606 ----- -1.100 0.374 ----- -0.222 RESID 12 (V): 0.504 -0.231 3.695 0.226 -0.028 -0.019 RESID 13 (L): -1.392 -0.402 0.018 1.452 2.509 -0.265 RESID 14 (Y): -7.474 0.423 0.261 -1.186 0.920 0.176 RESID 15 (K): 1.124 0.664 0.823 0.606 0.538 1.274 RESID 16 (W): 5.113 -1.173 -0.565 -0.791 -0.703 -0.572 RESID 17 (T): 2.181 -0.452 ----- 0.953 -0.023 -0.949 RESID 18 (N): -3.368 -0.504 ----- -2.008 2.096 -0.964 RESID 19 (Y): 0.456 0.268 1.141 -0.576 0.787 0.298 RESID 20 (L): 3.083 0.175 1.326 0.168 -0.159 -0.262 RESID 21 (T): -1.622 -0.139 1.325 1.712 -1.454 0.508 RESID 22 (G): -0.534 ----- 1.516 -0.202 ----- -1.072 RESID 23 (W): 10.214 ----- 2.848 1.328 -1.570 1.518 RESID 24 (Q): 1.640 0.764 ----- -0.751 0.146 0.055 RESID 25 (P): ----- -0.040 0.837 0.098 1.156 ----- RESID 26 (R): 0.968 ----- -2.253 -0.721 1.289 0.801 RESID 27 (W): -2.160 0.137 0.469 -1.259 0.272 -0.038 RESID 28 (F): 2.143 -0.013 0.736 1.139 0.072 1.068 RESID 29 (V): -4.502 ----- 1.631 1.389 0.522 0.661 RESID 30 (L): 2.292 0.111 -0.643 0.051 2.291 0.295 RESID 31 (D): -3.911 -0.090 0.921 0.539 -0.311 -0.624 RESID 32 (N): 3.169 0.040 ----- -0.399 0.504 0.427 RESID 33 (G): 0.999 ----- -0.662 1.034 ----- 0.577 RESID 34 (I): -1.127 ----- -0.239 -1.203 1.679 0.075 RESID 35 (L): 2.000 0.677 0.078 -0.315 1.954 0.250 RESID 36 (S): 3.420 0.854 -0.650 1.098 0.982 1.028 RESID 37 (Y): -4.237 1.046 -1.955 -2.133 -0.669 -0.520 RESID 38 (Y): -0.976 ----- 0.303 -0.690 1.671 0.440 RESID 39 (D): 2.380 -0.237 -0.320 2.324 -2.038 0.478 RESID 40 (S): -5.132 -0.092 -0.554 0.391 -0.438 -0.179 RESID 41 (Q): 3.959 -0.772 1.852 1.515 -1.071 0.274 RESID 42 (D): 0.762 -0.225 -0.034 0.774 0.023 -0.214 RESID 43 (D): -3.582 ----- -0.176 -1.040 1.660 -0.255 RESID 44 (V): 4.211 1.050 2.192 0.494 0.299 -0.835 RESID 45 (C): 1.775 0.091 -0.450 -0.449 -1.758 0.598 RESID 46 (K): 3.232 -0.257 1.052 1.984 0.263 0.101 RESID 47 (G): -1.624 ----- -1.788 -0.922 ----- -0.946 RESID 48 (S): -3.598 -0.383 0.769 -2.971 1.275 -0.587 RESID 49 (K): 3.808 0.115 0.539 -1.819 0.712 0.169 RESID 50 (G): -0.566 ----- -1.341 0.934 ----- -1.206 RESID 51 (S): -4.187 0.720 -0.313 0.730 -0.205 -0.085 RESID 52 (I): -0.151 0.175 -0.615 -0.402 2.558 0.384 RESID 53 (K): -0.147 -0.109 -0.187 0.744 0.390 -0.272 RESID 54 (M): 2.902 0.128 2.948 -1.038 ----- 0.368 RESID 55 (A): -2.179 -0.095 0.122 0.532 0.790 0.999 RESID 56 (V): -7.537 0.456 -0.539 -3.781 0.145 -0.651 RESID 57 (C): 1.741 ----- 0.547 0.896 -0.922 0.021 RESID 58 (E): 5.007 ----- 0.188 0.633 -1.034 0.314 RESID 59 (I): 1.168 0.359 0.647 0.249 0.848 0.185 RESID 60 (K): -0.810 ----- 0.722 -0.653 0.425 0.771 RESID 61 (V): 5.129 -0.398 1.121 2.446 -2.498 0.350 RESID 62 (H): 3.165 -0.510 ----- 3.093 1.843 -1.041 RESID 63 (S): ----- -0.227 ----- 1.166 1.863 ----- RESID 64 (A): ----- 0.088 0.749 0.110 1.333 ----- RESID 65 (D): 3.514 ----- -0.309 ----- -0.421 1.067 RESID 66 (N): 8.386 0.139 0.210 -0.964 -0.642 -0.431 RESID 67 (T): -3.375 -0.337 2.794 1.033 0.502 0.274 RESID 68 (R): 1.219 0.285 2.135 1.464 1.820 -0.710 RESID 69 (M): -3.080 0.175 -0.699 0.168 -0.164 0.848 RESID 70 (E): 3.708 -0.224 -1.069 0.257 -0.721 0.044 RESID 71 (L): 2.069 0.413 0.502 -0.056 -2.364 0.353 RESID 72 (I): 5.209 -0.508 1.479 0.878 0.456 0.181 RESID 73 (I): 7.413 ----- ----- ----- 0.001 0.267 RESID 74 (P): ----- -0.048 ----- -0.194 0.747 ----- RESID 75 (G): -0.097 ----- 0.310 0.278 ----- -0.166 RESID 76 (E): -1.511 ----- 1.333 1.246 ----- 0.125 RESID 77 (Q): -6.804 -0.083 ----- 0.426 2.302 -0.387 RESID 78 (H): 2.159 ----- 1.127 0.023 ----- 0.648 RESID 79 (F): 2.690 ----- 0.685 -0.441 -0.111 1.275 RESID 80 (Y): 1.085 0.622 -0.383 -1.034 -0.181 0.349 RESID 81 (M): 5.016 1.078 1.030 -0.802 2.401 0.676 RESID 82 (K): -0.896 ----- -0.330 1.033 -0.679 0.218 RESID 83 (A): 5.604 0.167 0.149 -0.500 -0.148 0.572 RESID 84 (V): -4.325 0.442 0.226 -0.547 -0.318 0.137 RESID 85 (N): -3.224 -0.298 ----- -0.139 -1.232 -0.406 RESID 86 (A): -0.852 -0.581 1.201 0.357 -0.354 0.016 RESID 87 (A): 3.054 -0.033 1.844 0.653 -0.294 -0.143 RESID 88 (E): 0.292 0.188 -0.042 -0.038 0.595 0.038 RESID 89 (R): -0.059 -0.332 -0.964 1.928 -0.226 -0.089 RESID 90 (Q): 0.356 -0.014 -0.896 0.039 -0.460 -0.232 RESID 91 (R): -0.781 0.131 1.392 0.343 0.642 -0.798 RESID 92 (W): 0.672 -0.324 -0.520 1.334 -0.325 0.273 RESID 93 (L): 1.226 0.002 1.349 1.263 1.413 1.088 RESID 94 (V): 0.298 0.115 0.723 -0.228 1.197 -0.444 RESID 95 (A): 2.356 0.082 0.186 0.186 0.535 -0.340 RESID 96 (L): -0.477 0.032 -0.061 -0.038 0.068 0.601 RESID 97 (G): 3.220 ----- 1.394 0.670 ----- 0.207 RESID 98 (S): 1.591 -0.122 -0.033 0.787 -0.385 0.221 RESID 99 (S): -0.782 -0.138 -0.581 0.010 0.367 -0.267 RESID 100 (K): -2.030 -0.211 -0.660 0.433 0.041 -0.463 RESID 101 (A): 0.443 0.194 -0.860 -1.570 1.232 -0.520 RESID 102 (C): 2.774 0.075 -1.206 -0.354 -0.567 -0.150 RESID 103 (L): 3.717 -0.165 0.437 -1.286 -0.297 0.352 RESID 104 (T): 4.129 0.620 -1.523 -3.819 3.006 -0.454 RESID 105 (D): 0.101 ----- -0.050 -1.032 -2.524 0.152 RESID 106 (T): 2.703 -0.226 0.549 0.612 -0.988 0.087 RESID 107 (R): 2.295 -0.044 0.437 0.236 -0.274 0.035 DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 100 Average Difference: -0.665 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 96 Average Difference: -0.008 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 95 Average Difference: -0.324 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 102 Average Difference: -0.140 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 92 Average Difference: -0.194 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 100 Average Difference: -0.057 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 175.292 1.635 RESID 3 (L): N 122.440 122.440 119.985 2.455 RESID 3 (L): HA 4.309 4.309 4.471 -0.162 RESID 3 (L): C 177.798 177.798 174.831 2.967 RESID 3 (L): CA 55.500 55.500 55.487 0.013 RESID 3 (L): CB 42.110 42.110 44.327 -2.217 RESID 3 (L): H 8.461 8.461 7.907 0.554 RESID 4 (G): N 110.100 110.100 110.737 -0.637 RESID 4 (G): C 173.722 173.722 174.027 -0.305 RESID 4 (G): CA 45.281 45.281 45.989 -0.708 RESID 4 (G): H 8.362 8.362 8.749 -0.387 RESID 5 (S): N 117.132 117.132 119.359 -2.227 RESID 5 (S): H 8.140 8.140 8.011 0.129 RESID 6 (P): HA 4.368 4.368 4.687 -0.319 RESID 6 (P): C 176.615 176.615 176.391 0.224 RESID 6 (P): CA 63.559 63.559 62.035 1.524 RESID 7 (E): N 120.183 120.183 123.669 -3.486 RESID 7 (E): HA 4.253 4.253 4.316 -0.063 RESID 7 (E): C 175.034 175.034 174.569 0.465 RESID 7 (E): CA 56.605 56.605 56.178 0.427 RESID 7 (E): CB 30.296 30.296 31.519 -1.223 RESID 7 (E): H 8.363 8.363 8.163 0.200 RESID 8 (F): N 122.573 122.573 123.078 -0.505 RESID 8 (F): HA 5.174 5.174 5.640 -0.466 RESID 8 (F): C 174.747 174.747 173.840 0.907 RESID 8 (F): CA 56.975 56.975 56.776 0.199 RESID 8 (F): CB 41.854 41.854 41.535 0.319 RESID 8 (F): H 7.862 7.862 8.408 -0.546 RESID 9 (M): N 127.566 127.566 127.761 -0.195 RESID 9 (M): HA 4.073 4.073 4.532 -0.459 RESID 9 (M): C 171.163 171.163 173.173 -2.010 RESID 9 (M): CA 54.666 54.666 53.678 0.988 RESID 9 (M): CB 34.935 34.935 35.147 -0.212 RESID 9 (M): H 7.824 7.824 8.292 -0.468 RESID 10 (E): N 118.934 118.934 124.471 -5.537 RESID 10 (E): HA 5.587 5.587 5.135 0.452 RESID 10 (E): C 174.834 174.834 175.597 -0.763 RESID 10 (E): CA 53.420 53.420 53.452 -0.032 RESID 10 (E): CB 32.552 32.552 32.014 0.538 RESID 10 (E): H 7.673 7.673 8.201 -0.528 RESID 11 (G): N 108.503 108.503 108.340 0.163 RESID 11 (G): C 170.871 170.871 172.475 -1.604 RESID 11 (G): CA 45.112 45.112 44.644 0.468 RESID 11 (G): H 7.960 7.960 8.380 -0.420 RESID 12 (V): N 119.772 119.772 119.875 -0.103 RESID 12 (V): HA 4.389 4.389 4.178 0.211 RESID 12 (V): C 177.803 177.803 174.798 3.005 RESID 12 (V): CA 62.456 62.456 63.526 -1.070 RESID 12 (V): CB 33.166 33.166 32.771 0.395 RESID 12 (V): H 8.423 8.423 8.449 -0.026 RESID 13 (L): N 126.035 126.035 129.261 -3.226 RESID 13 (L): HA 4.358 4.358 4.828 -0.470 RESID 13 (L): C 175.356 175.356 175.410 -0.054 RESID 13 (L): CA 54.191 54.191 53.351 0.840 RESID 13 (L): CB 46.411 46.411 44.646 1.765 RESID 13 (L): H 8.629 8.629 8.772 -0.143 RESID 14 (Y): N 119.274 119.274 126.724 -7.450 RESID 14 (Y): HA 4.992 4.992 4.739 0.253 RESID 14 (Y): C 174.995 174.995 176.139 -1.144 RESID 14 (Y): CA 57.627 57.627 58.555 -0.928 RESID 14 (Y): CB 39.433 39.433 39.447 -0.014 RESID 14 (Y): H 9.012 9.012 8.749 0.263 RESID 15 (K): N 124.274 124.274 117.953 6.321 RESID 15 (K): HA 5.468 5.468 4.727 0.741 RESID 15 (K): C 175.828 175.828 174.536 1.292 RESID 15 (K): CA 54.120 54.120 54.825 -0.705 RESID 15 (K): CB 37.214 37.214 36.178 1.036 RESID 15 (K): H 9.510 9.510 8.529 0.981 RESID 16 (W): N 129.372 129.372 125.632 3.740 RESID 16 (W): HA 3.851 3.851 5.522 -1.671 RESID 16 (W): C 175.958 175.958 176.875 -0.917 RESID 16 (W): CA 57.958 57.958 55.937 2.021 RESID 16 (W): CB 29.329 29.329 30.649 -1.320 RESID 16 (W): H 8.297 8.297 8.842 -0.545 RESID 17 (T): N 121.104 121.104 117.968 3.136 RESID 17 (T): HA 4.097 4.097 4.058 0.039 RESID 17 (T): CA 61.412 61.412 64.207 -2.795 RESID 17 (T): CB 69.375 69.375 69.246 0.129 RESID 17 (T): H 6.741 6.741 8.394 -1.653 RESID 18 (N): N 115.691 115.691 114.657 1.034 RESID 18 (N): HA 4.002 4.002 4.459 -0.457 RESID 18 (N): CA 52.069 52.069 53.899 -1.830 RESID 18 (N): CB 39.292 39.292 38.418 0.874 RESID 18 (N): H 7.343 7.343 7.267 0.076 RESID 19 (Y): N 115.718 115.718 118.050 -2.332 RESID 19 (Y): HA 4.268 4.268 4.475 -0.207 RESID 19 (Y): C 176.094 176.094 177.428 -1.334 RESID 19 (Y): CA 60.745 60.745 59.145 1.601 RESID 19 (Y): CB 37.868 37.868 39.244 -1.376 RESID 19 (Y): H 8.291 8.291 7.886 0.405 RESID 20 (L): N 121.168 121.168 121.719 -0.551 RESID 20 (L): HA 4.073 4.073 4.060 0.013 RESID 20 (L): C 178.735 178.735 177.438 1.297 RESID 20 (L): CA 56.961 56.961 57.309 -0.348 RESID 20 (L): CB 41.913 41.913 41.816 0.097 RESID 20 (L): H 7.831 7.831 8.181 -0.350 RESID 21 (T): N 108.546 108.546 107.054 1.492 RESID 21 (T): HA 4.139 4.139 4.221 -0.082 RESID 21 (T): C 175.828 175.828 176.029 -0.201 RESID 21 (T): CA 62.209 62.209 60.121 2.088 RESID 21 (T): CB 69.227 69.227 67.998 1.229 RESID 21 (T): H 7.654 7.654 7.708 -0.054 RESID 22 (G): N 110.186 110.186 111.355 -1.169 RESID 22 (G): C 175.116 175.116 173.821 1.295 RESID 22 (G): CA 46.127 46.127 46.037 0.090 RESID 22 (G): H 7.665 7.665 7.834 -0.169 RESID 23 (W): N 127.302 127.302 120.975 6.327 RESID 23 (W): C 176.536 176.536 174.683 1.853 RESID 23 (W): CA 57.055 57.055 55.310 1.745 RESID 23 (W): CB 29.802 29.802 29.815 -0.013 RESID 23 (W): H 8.811 8.811 7.803 1.008 RESID 24 (Q): N 122.955 122.955 122.789 0.166 RESID 24 (Q): HA 5.155 5.155 4.352 0.803 RESID 24 (Q): CA 52.347 52.347 52.810 -0.463 RESID 24 (Q): CB 31.409 31.409 31.449 -0.040 RESID 24 (Q): H 8.899 8.899 8.239 0.660 RESID 25 (P): HA 4.171 4.171 3.966 0.205 RESID 25 (P): C 176.873 176.873 175.644 1.229 RESID 25 (P): CA 62.919 62.919 62.717 0.202 RESID 25 (P): CB 31.421 31.421 31.080 0.341 RESID 26 (R): N 123.809 123.809 124.999 -1.190 RESID 26 (R): C 173.109 173.109 175.535 -2.426 RESID 26 (R): CA 53.342 53.342 54.627 -1.285 RESID 26 (R): CB 34.104 34.104 33.407 0.697 RESID 26 (R): H 9.011 9.011 8.113 0.898 RESID 27 (W): N 121.890 121.890 128.077 -6.187 RESID 27 (W): HA 5.053 5.053 4.814 0.239 RESID 27 (W): C 174.694 174.694 174.547 0.147 RESID 27 (W): CA 56.241 56.241 57.894 -1.653 RESID 27 (W): CB 31.263 31.263 30.789 0.474 RESID 27 (W): H 8.351 8.351 8.456 -0.105 RESID 28 (F): N 128.791 128.791 127.156 1.635 RESID 28 (F): HA 5.357 5.357 5.345 0.012 RESID 28 (F): C 174.662 174.662 173.593 1.069 RESID 28 (F): CA 56.761 56.761 55.477 1.284 RESID 28 (F): CB 43.209 43.209 43.214 -0.005 RESID 28 (F): H 9.003 9.003 7.997 1.006 RESID 29 (V): N 117.785 117.785 122.686 -4.901 RESID 29 (V): C 174.825 174.825 173.123 1.702 RESID 29 (V): CA 61.832 61.832 60.167 1.665 RESID 29 (V): CB 36.454 36.454 36.367 0.087 RESID 29 (V): H 9.036 9.036 8.918 0.118 RESID 30 (L): N 132.216 132.216 129.682 2.534 RESID 30 (L): HA 5.283 5.283 4.843 0.440 RESID 30 (L): C 173.473 173.473 174.230 -0.757 RESID 30 (L): CA 53.255 53.255 53.893 -0.638 RESID 30 (L): CB 44.978 44.978 42.398 2.580 RESID 30 (L): H 9.531 9.531 9.261 0.270 RESID 31 (D): N 122.346 122.346 129.502 -7.156 RESID 31 (D): HA 5.122 5.122 5.255 -0.133 RESID 31 (D): C 177.018 177.018 175.828 1.190 RESID 31 (D): CA 53.744 53.744 54.136 -0.392 RESID 31 (D): CB 43.967 43.967 42.656 1.311 RESID 31 (D): H 8.488 8.488 9.074 -0.586 RESID 32 (N): N 125.904 125.904 123.063 2.841 RESID 32 (N): HA 4.389 4.389 4.415 -0.026 RESID 32 (N): CA 54.413 54.413 54.474 -0.061 RESID 32 (N): CB 37.862 37.862 37.259 0.603 RESID 32 (N): H 9.237 9.237 9.435 -0.198 RESID 33 (G): N 102.880 102.880 101.051 1.829 RESID 33 (G): C 173.274 173.274 174.151 -0.877 RESID 33 (G): CA 45.947 45.947 44.842 1.105 RESID 33 (G): H 9.027 9.027 8.544 0.483 RESID 34 (I): N 122.650 122.650 124.361 -1.711 RESID 34 (I): C 174.755 174.755 175.327 -0.572 RESID 34 (I): CA 59.277 59.277 60.361 -1.084 RESID 34 (I): CB 39.293 39.293 36.694 2.599 RESID 34 (I): H 7.934 7.934 7.800 0.134 RESID 35 (L): N 132.274 132.274 131.087 1.187 RESID 35 (L): HA 5.430 5.430 4.741 0.689 RESID 35 (L): C 175.154 175.154 175.089 0.065 RESID 35 (L): CA 53.223 53.223 53.573 -0.350 RESID 35 (L): CB 44.557 44.557 42.566 1.991 RESID 35 (L): H 9.257 9.257 9.155 0.102 RESID 36 (S): N 123.850 123.850 121.695 2.155 RESID 36 (S): HA 5.377 5.377 4.617 0.760 RESID 36 (S): C 171.941 171.941 172.463 -0.522 RESID 36 (S): CA 57.378 57.378 55.401 1.976 RESID 36 (S): CB 66.081 66.081 65.769 0.312 RESID 36 (S): H 9.657 9.657 8.722 0.935 RESID 37 (Y): N 115.856 115.856 120.325 -4.469 RESID 37 (Y): HA 5.647 5.647 5.410 0.237 RESID 37 (Y): C 172.754 172.754 173.802 -1.048 RESID 37 (Y): CA 54.712 54.712 54.522 0.190 RESID 37 (Y): CB 39.725 39.725 39.894 -0.169 RESID 37 (Y): H 7.442 7.442 6.960 0.482 RESID 38 (Y): N 118.122 118.122 118.836 -0.714 RESID 38 (Y): C 175.765 175.765 175.182 0.583 RESID 38 (Y): CA 56.276 56.276 57.054 -0.778 RESID 38 (Y): CB 43.323 43.323 42.130 1.192 RESID 38 (Y): H 9.079 9.079 8.896 0.183 RESID 39 (D): N 122.199 122.199 120.289 1.910 RESID 39 (D): HA 4.605 4.605 4.849 -0.244 RESID 39 (D): C 176.308 176.308 175.555 0.753 RESID 39 (D): CA 58.335 58.335 55.725 2.610 RESID 39 (D): CB 40.474 40.474 41.808 -1.334 RESID 39 (D): H 9.455 9.455 9.087 0.368 RESID 40 (S): N 107.524 107.524 112.576 -5.052 RESID 40 (S): HA 4.542 4.542 4.614 -0.072 RESID 40 (S): C 173.730 173.730 173.071 0.659 RESID 40 (S): CA 57.306 57.306 57.381 -0.075 RESID 40 (S): CB 65.573 65.573 65.402 0.171 RESID 40 (S): H 7.482 7.482 7.420 0.062 RESID 41 (Q): N 123.420 123.420 119.555 3.865 RESID 41 (Q): HA 2.474 2.474 3.004 -0.530 RESID 41 (Q): C 177.036 177.036 175.582 1.454 RESID 41 (Q): CA 58.321 58.321 57.358 0.963 RESID 41 (Q): CB 27.164 27.164 28.269 -1.105 RESID 41 (Q): H 8.808 8.808 8.420 0.388 RESID 42 (D): N 116.813 116.813 114.644 2.169 RESID 42 (D): HA 4.253 4.253 4.420 -0.167 RESID 42 (D): C 176.577 176.577 176.979 -0.402 RESID 42 (D): CA 55.803 55.803 55.287 0.516 RESID 42 (D): CB 40.541 40.541 40.453 0.089 RESID 42 (D): H 7.736 7.736 7.992 -0.256 RESID 43 (D): N 117.372 117.372 120.369 -2.997 RESID 43 (D): C 177.159 177.159 177.926 -0.767 RESID 43 (D): CA 54.786 54.786 55.396 -0.610 RESID 43 (D): CB 42.605 42.605 40.937 1.668 RESID 43 (D): H 7.357 7.357 7.168 0.189 RESID 44 (V): N 121.936 121.936 118.730 3.206 RESID 44 (V): HA 3.343 3.343 2.011 1.332 RESID 44 (V): C 178.207 178.207 177.559 0.648 RESID 44 (V): CA 65.373 65.373 65.422 -0.049 RESID 44 (V): CB 31.107 31.107 30.642 0.465 RESID 44 (V): H 7.038 7.038 7.604 -0.566 RESID 45 (C): N 115.418 115.418 117.455 -2.037 RESID 45 (C): HA 4.417 4.417 4.057 0.360 RESID 45 (C): C 175.120 175.120 173.843 1.277 RESID 45 (C): CA 59.226 59.226 61.361 -2.135 RESID 45 (C): CB 27.083 27.083 27.209 -0.126 RESID 45 (C): H 8.107 8.107 8.099 0.008 RESID 46 (K): N 121.812 121.812 117.157 4.655 RESID 46 (K): HA 4.402 4.402 4.534 -0.132 RESID 46 (K): C 177.057 177.057 175.482 1.575 RESID 46 (K): CA 56.851 56.851 55.049 1.802 RESID 46 (K): CB 33.116 33.116 30.302 2.814 RESID 46 (K): H 7.826 7.826 7.270 0.556 RESID 47 (G): N 107.480 107.480 109.754 -2.274 RESID 47 (G): C 173.017 173.017 175.032 -2.015 RESID 47 (G): CA 44.270 44.270 45.524 -1.254 RESID 47 (G): H 7.727 7.727 7.943 -0.216 RESID 48 (S): N 116.349 116.349 117.325 -0.976 RESID 48 (S): HA 3.744 3.744 4.451 -0.707 RESID 48 (S): C 175.219 175.219 176.224 -1.005 RESID 48 (S): CA 58.048 58.048 60.333 -2.285 RESID 48 (S): CB 63.828 63.828 63.534 0.294 RESID 48 (S): H 8.459 8.459 8.688 -0.229 RESID 49 (K): N 121.212 121.212 114.829 6.383 RESID 49 (K): HA 4.139 4.139 4.006 0.133 RESID 49 (K): C 176.490 176.490 175.901 0.589 RESID 49 (K): CA 55.575 55.575 57.451 -1.876 RESID 49 (K): CB 32.202 32.202 30.437 1.765 RESID 49 (K): H 8.374 8.374 8.472 -0.098 RESID 50 (G): N 106.064 106.064 108.859 -2.795 RESID 50 (G): C 170.989 170.989 173.250 -2.261 RESID 50 (G): CA 45.094 45.094 45.130 -0.036 RESID 50 (G): H 6.707 6.707 7.576 -0.869 RESID 51 (S): N 113.370 113.370 119.329 -5.959 RESID 51 (S): HA 5.353 5.353 4.503 0.850 RESID 51 (S): C 172.793 172.793 173.594 -0.801 RESID 51 (S): CA 57.684 57.684 56.577 1.107 RESID 51 (S): CB 65.904 65.904 66.662 -0.758 RESID 51 (S): H 8.165 8.165 8.020 0.145 RESID 52 (I): N 123.543 123.543 122.723 0.820 RESID 52 (I): HA 4.203 4.203 3.989 0.214 RESID 52 (I): C 174.296 174.296 175.004 -0.708 RESID 52 (I): CA 60.232 60.232 60.672 -0.440 RESID 52 (I): CB 42.277 42.277 39.228 3.049 RESID 52 (I): H 9.291 9.291 8.837 0.454 RESID 53 (K): N 127.671 127.671 128.831 -1.160 RESID 53 (K): HA 4.418 4.418 4.713 -0.295 RESID 53 (K): C 176.204 176.204 176.667 -0.463 RESID 53 (K): CA 56.273 56.273 55.455 0.818 RESID 53 (K): CB 32.239 32.239 31.610 0.629 RESID 53 (K): H 8.442 8.442 8.837 -0.395 RESID 54 (M): N 124.264 124.264 119.512 4.752 RESID 54 (M): HA 4.565 4.565 4.472 0.093 RESID 54 (M): C 178.812 178.812 175.927 2.885 RESID 54 (M): CA 55.632 55.632 56.691 -1.059 RESID 54 (M): H 8.156 8.156 8.307 -0.151 RESID 55 (A): N 119.401 119.401 120.609 -1.208 RESID 55 (A): HA 4.138 4.138 4.201 -0.063 RESID 55 (A): C 178.775 178.775 178.881 -0.106 RESID 55 (A): CA 55.027 55.027 53.725 1.302 RESID 55 (A): CB 19.320 19.320 19.145 0.174 RESID 55 (A): H 8.816 8.816 7.915 0.901 RESID 56 (V): N 106.427 106.427 113.389 -6.962 RESID 56 (V): HA 4.558 4.558 4.771 -0.213 RESID 56 (V): C 175.044 175.044 175.846 -0.802 RESID 56 (V): CA 60.196 60.196 62.992 -2.796 RESID 56 (V): CB 31.832 31.832 32.703 -0.871 RESID 56 (V): H 7.126 7.126 7.453 -0.327 RESID 57 (C): N 120.020 120.020 117.115 2.905 RESID 57 (C): C 173.804 173.804 173.363 0.441 RESID 57 (C): CA 58.190 58.190 57.484 0.706 RESID 57 (C): CB 30.086 30.086 31.376 -1.290 RESID 57 (C): H 7.407 7.407 7.372 0.035 RESID 58 (E): N 124.517 124.517 120.417 4.100 RESID 58 (E): C 175.057 175.057 174.975 0.082 RESID 58 (E): CA 54.953 54.953 54.562 0.391 RESID 58 (E): CB 31.854 31.854 32.157 -0.303 RESID 58 (E): H 8.802 8.802 8.385 0.417 RESID 59 (I): N 124.328 124.328 121.428 2.900 RESID 59 (I): HA 4.616 4.616 4.361 0.255 RESID 59 (I): C 175.506 175.506 175.033 0.473 RESID 59 (I): CA 60.684 60.684 60.071 0.613 RESID 59 (I): CB 39.690 39.690 39.320 0.370 RESID 59 (I): H 8.698 8.698 8.367 0.331 RESID 60 (K): N 128.368 128.368 128.457 -0.089 RESID 60 (K): C 175.590 175.590 174.839 0.751 RESID 60 (K): CA 54.620 54.620 53.697 0.923 RESID 60 (K): CB 34.844 34.844 34.494 0.350 RESID 60 (K): H 9.193 9.193 8.653 0.540 RESID 61 (V): N 125.010 125.010 120.531 4.479 RESID 61 (V): HA 4.002 4.002 4.566 -0.564 RESID 61 (V): C 175.339 175.339 176.042 -0.703 RESID 61 (V): CA 62.356 62.356 60.406 1.950 RESID 61 (V): CB 33.123 33.123 34.699 -1.576 RESID 61 (V): H 8.793 8.793 8.238 0.555 RESID 62 (H): N 128.494 128.494 124.906 3.588 RESID 62 (H): HA 4.323 4.323 4.080 0.243 RESID 62 (H): CA 58.696 58.696 58.892 -0.196 RESID 62 (H): CB 32.870 32.870 28.351 4.519 RESID 62 (H): H 7.462 7.462 9.215 -1.753 RESID 63 (S): HA 4.217 4.217 3.681 0.536 RESID 63 (S): CA 60.341 60.341 60.564 -0.223 RESID 63 (S): CB 63.582 63.582 62.478 1.104 RESID 64 (A): HA 4.567 4.567 4.569 -0.002 RESID 64 (A): C 176.765 176.765 176.356 0.409 RESID 64 (A): CA 53.098 53.098 51.921 1.177 RESID 64 (A): CB 20.953 20.953 20.427 0.526 RESID 65 (D): N 121.526 121.526 119.875 1.651 RESID 65 (D): C 176.373 176.373 176.078 0.295 RESID 65 (D): CB 40.931 40.931 42.562 -1.631 RESID 65 (D): H 8.969 8.969 8.135 0.834 RESID 66 (N): N 122.414 122.414 117.653 4.761 RESID 66 (N): HA 4.534 4.534 4.651 -0.117 RESID 66 (N): C 174.154 174.154 175.663 -1.509 RESID 66 (N): CA 54.138 54.138 54.941 -0.802 RESID 66 (N): CB 37.392 37.392 38.761 -1.369 RESID 66 (N): H 8.407 8.407 8.675 -0.268 RESID 67 (T): N 104.908 104.908 112.568 -7.660 RESID 67 (T): HA 4.240 4.240 4.213 0.027 RESID 67 (T): C 175.932 175.932 174.024 1.908 RESID 67 (T): CA 62.196 62.196 62.610 -0.414 RESID 67 (T): CB 69.977 69.977 66.632 3.345 RESID 67 (T): H 8.368 8.368 8.241 0.127 RESID 68 (R): N 122.715 122.715 125.916 -3.201 RESID 68 (R): HA 5.055 5.055 4.948 0.107 RESID 68 (R): C 176.355 176.355 174.346 2.009 RESID 68 (R): CA 56.412 56.412 55.335 1.077 RESID 68 (R): CB 34.378 34.378 34.314 0.064 RESID 68 (R): H 7.541 7.541 8.504 -0.963 RESID 69 (M): N 120.293 120.293 120.348 -0.055 RESID 69 (M): HA 5.025 5.025 4.898 0.127 RESID 69 (M): C 172.526 172.526 173.053 -0.527 RESID 69 (M): CA 55.311 55.311 55.512 -0.201 RESID 69 (M): CB 37.154 37.154 36.700 0.454 RESID 69 (M): H 9.035 9.035 8.385 0.650 RESID 70 (E): N 121.814 121.814 116.882 4.932 RESID 70 (E): HA 5.398 5.398 5.585 -0.187 RESID 70 (E): C 173.671 173.671 174.816 -1.145 RESID 70 (E): CA 54.472 54.472 54.217 0.255 RESID 70 (E): CB 33.851 33.851 34.308 -0.457 RESID 70 (E): H 9.045 9.045 9.076 -0.031 RESID 71 (L): N 123.399 123.399 122.034 1.365 RESID 71 (L): HA 5.177 5.177 4.787 0.390 RESID 71 (L): C 175.506 175.506 175.108 0.398 RESID 71 (L): CA 53.288 53.288 53.636 -0.348 RESID 71 (L): CB 43.749 43.749 45.724 -1.975 RESID 71 (L): H 8.695 8.695 8.369 0.326 RESID 72 (I): N 124.314 124.314 120.268 4.046 RESID 72 (I): HA 4.253 4.253 4.657 -0.404 RESID 72 (I): C 175.469 175.469 173.918 1.551 RESID 72 (I): CA 60.828 60.828 60.081 0.747 RESID 72 (I): CB 39.898 39.898 38.463 1.435 RESID 72 (I): H 8.978 8.978 8.578 0.400 RESID 73 (I): N 129.140 129.140 121.207 7.933 RESID 73 (I): CB 40.058 40.058 39.680 0.378 RESID 73 (I): H 8.625 8.625 7.706 0.919 RESID 74 (P): HA 4.228 4.228 4.172 0.056 RESID 74 (P): CA 64.456 64.456 65.184 -0.728 RESID 74 (P): CB 31.773 31.773 31.712 0.061 RESID 75 (G): N 112.573 112.573 104.584 7.989 RESID 75 (G): C 174.005 174.005 174.246 -0.241 RESID 75 (G): CA 45.558 45.558 45.397 0.161 RESID 75 (G): H 8.703 8.703 8.608 0.095 RESID 76 (E): N 119.016 119.016 119.132 -0.116 RESID 76 (E): C 175.916 175.916 175.051 0.865 RESID 76 (E): CA 56.271 56.271 54.867 1.404 RESID 76 (E): H 8.197 8.197 7.689 0.508 RESID 77 (Q): N 118.255 118.255 120.151 -1.896 RESID 77 (Q): HA 4.525 4.525 4.505 0.020 RESID 77 (Q): CA 55.704 55.704 56.102 -0.398 RESID 77 (Q): CB 30.981 30.981 28.498 2.483 RESID 77 (Q): H 8.285 8.285 8.497 -0.212 RESID 78 (H): N 121.575 121.575 124.808 -3.233 RESID 78 (H): C 173.839 173.839 172.523 1.316 RESID 78 (H): CA 55.485 55.485 56.607 -1.122 RESID 78 (H): H 8.560 8.560 8.168 0.392 RESID 79 (F): N 125.005 125.005 125.419 -0.414 RESID 79 (F): C 174.351 174.351 173.413 0.938 RESID 79 (F): CA 56.285 56.285 56.912 -0.627 RESID 79 (F): CB 40.770 40.770 41.390 -0.620 RESID 79 (F): H 9.087 9.087 7.691 1.396 RESID 80 (Y): N 124.361 124.361 123.339 1.022 RESID 80 (Y): HA 5.177 5.177 4.697 0.480 RESID 80 (Y): C 175.253 175.253 175.685 -0.432 RESID 80 (Y): CA 56.763 56.763 57.483 -0.719 RESID 80 (Y): CB 39.769 39.769 40.153 -0.384 RESID 80 (Y): H 8.866 8.866 8.495 0.371 RESID 81 (M): N 120.306 120.306 117.985 2.321 RESID 81 (M): HA 5.953 5.953 4.974 0.979 RESID 81 (M): C 175.038 175.038 173.447 1.591 RESID 81 (M): CA 54.451 54.451 55.010 -0.559 RESID 81 (M): CB 38.697 38.697 36.695 2.002 RESID 81 (M): H 8.836 8.836 8.408 0.428 RESID 82 (K): N 121.222 121.222 119.042 2.180 RESID 82 (K): C 174.355 174.355 174.190 0.165 RESID 82 (K): CA 55.350 55.350 54.591 0.759 RESID 82 (K): CB 36.179 36.179 37.200 -1.022 RESID 82 (K): H 9.098 9.098 8.729 0.369 RESID 83 (A): N 126.680 126.680 122.727 3.953 RESID 83 (A): HA 4.760 4.760 4.542 0.218 RESID 83 (A): C 177.120 177.120 177.066 0.054 RESID 83 (A): CA 49.943 49.943 50.352 -0.409 RESID 83 (A): CB 21.326 21.326 21.317 0.009 RESID 83 (A): H 8.732 8.732 8.111 0.621 RESID 84 (V): N 115.360 115.360 119.503 -4.143 RESID 84 (V): HA 3.815 3.815 3.404 0.411 RESID 84 (V): C 175.637 175.637 175.390 0.247 RESID 84 (V): CA 64.889 64.889 65.299 -0.410 RESID 84 (V): CB 32.025 32.025 32.270 -0.245 RESID 84 (V): H 9.088 9.088 8.995 0.093 RESID 85 (N): N 109.626 109.626 112.995 -3.369 RESID 85 (N): HA 4.445 4.445 4.696 -0.251 RESID 85 (N): CA 52.228 52.228 52.461 -0.233 RESID 85 (N): CB 39.666 39.666 40.812 -1.146 RESID 85 (N): H 7.255 7.255 7.703 -0.448 RESID 86 (A): N 122.120 122.120 122.890 -0.770 RESID 86 (A): HA 4.174 4.174 4.344 -0.170 RESID 86 (A): C 180.174 180.174 178.841 1.333 RESID 86 (A): CA 55.112 55.112 55.101 0.011 RESID 86 (A): CB 18.729 18.729 18.790 -0.061 RESID 86 (A): H 8.640 8.640 8.614 0.026 RESID 87 (A): N 124.182 124.182 121.080 3.102 RESID 87 (A): HA 4.181 4.181 4.227 -0.046 RESID 87 (A): C 181.170 181.170 179.294 1.876 RESID 87 (A): CA 55.166 55.166 54.510 0.656 RESID 87 (A): CB 17.654 17.654 18.007 -0.353 RESID 87 (A): H 8.360 8.360 8.497 -0.137 RESID 88 (E): N 119.969 119.969 119.894 0.075 RESID 88 (E): HA 4.238 4.238 4.027 0.211 RESID 88 (E): C 178.862 178.862 178.857 0.005 RESID 88 (E): CA 59.248 59.248 59.252 -0.004 RESID 88 (E): CB 29.937 29.937 29.097 0.840 RESID 88 (E): H 8.720 8.720 8.656 0.064 RESID 89 (R): N 119.258 119.258 120.006 -0.748 RESID 89 (R): HA 3.759 3.759 4.135 -0.376 RESID 89 (R): C 177.540 177.540 178.711 -1.171 RESID 89 (R): CA 61.154 61.154 59.696 1.458 RESID 89 (R): CB 29.703 29.703 30.199 -0.496 RESID 89 (R): H 7.908 7.908 8.008 -0.100 RESID 90 (Q): N 118.561 118.561 118.453 0.108 RESID 90 (Q): HA 4.009 4.009 4.043 -0.034 RESID 90 (Q): C 177.400 177.400 178.248 -0.848 RESID 90 (Q): CA 59.104 59.104 59.006 0.098 RESID 90 (Q): CB 27.780 27.780 28.226 -0.446 RESID 90 (Q): H 8.030 8.030 8.247 -0.217 RESID 91 (R): N 118.108 118.108 119.628 -1.520 RESID 91 (R): HA 3.938 3.938 3.790 0.148 RESID 91 (R): C 179.997 179.997 178.738 1.259 RESID 91 (R): CA 59.787 59.787 59.506 0.281 RESID 91 (R): CB 30.409 30.409 29.796 0.613 RESID 91 (R): H 7.673 7.673 8.324 -0.651 RESID 92 (W): N 119.458 119.458 119.096 0.362 RESID 92 (W): HA 4.093 4.093 4.371 -0.278 RESID 92 (W): C 178.123 178.123 178.693 -0.570 RESID 92 (W): CA 61.653 61.653 60.630 1.023 RESID 92 (W): CB 28.981 28.981 29.304 -0.323 RESID 92 (W): H 7.863 7.863 7.662 0.201 RESID 93 (L): N 120.008 120.008 118.883 1.125 RESID 93 (L): HA 3.957 3.957 3.978 -0.021 RESID 93 (L): C 180.904 180.904 179.522 1.382 RESID 93 (L): CA 58.720 58.720 57.605 1.115 RESID 93 (L): CB 41.501 41.501 40.105 1.396 RESID 93 (L): H 8.974 8.974 8.301 0.673 RESID 94 (V): N 120.390 120.390 119.964 0.426 RESID 94 (V): HA 3.661 3.661 3.566 0.095 RESID 94 (V): C 178.715 178.715 178.253 0.462 RESID 94 (V): CA 66.320 66.320 66.602 -0.282 RESID 94 (V): CB 31.862 31.862 30.802 1.060 RESID 94 (V): H 8.189 8.189 8.682 -0.493 RESID 95 (A): N 123.931 123.931 121.562 2.369 RESID 95 (A): HA 4.090 4.090 4.012 0.078 RESID 95 (A): C 180.143 180.143 179.976 0.167 RESID 95 (A): CA 55.408 55.408 55.022 0.386 RESID 95 (A): CB 18.829 18.829 18.497 0.332 RESID 95 (A): H 7.281 7.281 7.630 -0.349 RESID 96 (L): N 118.121 118.121 119.496 -1.375 RESID 96 (L): HA 3.984 3.984 4.067 -0.083 RESID 96 (L): C 179.370 179.370 179.785 -0.415 RESID 96 (L): CA 57.757 57.757 57.629 0.128 RESID 96 (L): CB 41.838 41.838 41.773 0.065 RESID 96 (L): H 9.338 9.338 8.858 0.480 RESID 97 (G): N 105.829 105.829 103.707 2.122 RESID 97 (G): C 176.391 176.391 175.136 1.255 RESID 97 (G): CA 46.627 46.627 46.166 0.461 RESID 97 (G): H 8.228 8.228 7.979 0.249 RESID 98 (S): N 117.592 117.592 116.323 1.269 RESID 98 (S): HA 4.353 4.353 4.227 0.126 RESID 98 (S): C 176.016 176.016 175.491 0.525 RESID 98 (S): CA 60.876 60.876 60.522 0.354 RESID 98 (S): CB 63.110 63.110 63.479 -0.369 RESID 98 (S): H 7.991 7.991 7.767 0.224 RESID 99 (S): N 116.943 116.943 116.417 0.526 RESID 99 (S): HA 4.334 4.334 4.768 -0.434 RESID 99 (S): C 175.349 175.349 176.916 -1.567 RESID 99 (S): CA 60.584 60.584 60.455 0.129 RESID 99 (S): CB 63.867 63.867 63.569 0.298 RESID 99 (S): H 7.966 7.966 8.091 -0.125 RESID 100 (K): N 119.689 119.689 122.238 -2.549 RESID 100 (K): HA 4.063 4.063 4.183 -0.120 RESID 100 (K): C 176.818 176.818 177.902 -1.084 RESID 100 (K): CA 57.839 57.839 57.661 0.178 RESID 100 (K): CB 32.238 32.238 32.157 0.081 RESID 100 (K): H 7.708 7.708 8.476 -0.768 RESID 101 (A): N 122.140 122.140 123.006 -0.866 RESID 101 (A): HA 4.291 4.291 4.123 0.168 RESID 101 (A): C 177.833 177.833 178.502 -0.669 RESID 101 (A): CA 53.194 53.194 54.554 -1.360 RESID 101 (A): CB 19.071 19.071 18.015 1.056 RESID 101 (A): H 7.826 7.826 8.504 -0.678 RESID 102 (C): N 117.529 117.529 114.375 3.154 RESID 102 (C): HA 4.454 4.454 4.599 -0.145 RESID 102 (C): C 174.839 174.839 174.815 0.024 RESID 102 (C): CA 59.257 59.257 58.880 0.377 RESID 102 (C): CB 27.686 27.686 28.733 -1.047 RESID 102 (C): H 7.997 7.997 7.959 0.038 RESID 103 (L): N 124.244 124.244 122.939 1.305 RESID 103 (L): HA 4.475 4.475 4.354 0.121 RESID 103 (L): C 177.470 177.470 177.768 -0.298 RESID 103 (L): CA 55.411 55.411 56.379 -0.968 RESID 103 (L): CB 42.307 42.307 41.923 0.384 RESID 103 (L): H 8.201 8.201 8.304 -0.103 RESID 104 (T): N 114.544 114.544 108.583 5.961 RESID 104 (T): HA 4.359 4.359 3.958 0.401 RESID 104 (T): C 174.069 174.069 174.026 0.043 RESID 104 (T): CA 61.954 61.954 63.180 -1.226 RESID 104 (T): CB 69.880 69.880 68.216 1.664 RESID 104 (T): H 8.084 8.084 8.492 -0.408 RESID 105 (D): N 123.310 123.310 120.096 3.214 RESID 105 (D): C 176.348 176.348 175.841 0.507 RESID 105 (D): CA 54.445 54.445 54.667 -0.223 RESID 105 (D): CB 41.245 41.245 41.357 -0.112 RESID 105 (D): H 8.340 8.340 8.485 -0.145 RESID 106 (T): N 115.066 115.066 110.353 4.713 RESID 106 (T): HA 4.329 4.329 4.502 -0.173 RESID 106 (T): C 174.532 174.532 173.389 1.143 RESID 106 (T): CA 62.010 62.010 61.902 0.108 RESID 106 (T): CB 69.646 69.646 70.547 -0.901 RESID 106 (T): H 8.127 8.127 8.115 0.012 RESID 107 (R): N 124.233 124.233 120.206 4.027 RESID 107 (R): HA 4.419 4.419 4.640 -0.221 RESID 107 (R): C 175.750 175.750 174.034 1.716 RESID 107 (R): CA 56.332 56.332 55.452 0.880 RESID 107 (R): CB 30.732 30.732 30.460 0.272 RESID 107 (R): H 8.358 8.358 7.995 0.363 N HA C CA CB H RESID 3 (L): 2.455 -0.162 2.967 0.013 -2.217 0.554 RESID 4 (G): -0.637 ----- -0.305 -0.708 ----- -0.387 RESID 5 (S): -2.227 ----- ----- ----- ----- 0.129 RESID 6 (P): ----- -0.319 0.224 1.524 ----- ----- RESID 7 (E): -3.486 -0.063 0.465 0.427 -1.223 0.200 RESID 8 (F): -0.505 -0.466 0.907 0.199 0.319 -0.546 RESID 9 (M): -0.195 -0.459 -2.010 0.988 -0.212 -0.468 RESID 10 (E): -5.537 0.452 -0.763 -0.032 0.538 -0.528 RESID 11 (G): 0.163 ----- -1.604 0.468 ----- -0.420 RESID 12 (V): -0.103 0.211 3.005 -1.070 0.395 -0.026 RESID 13 (L): -3.226 -0.470 -0.054 0.840 1.765 -0.143 RESID 14 (Y): -7.450 0.253 -1.144 -0.928 -0.014 0.263 RESID 15 (K): 6.321 0.741 1.292 -0.705 1.036 0.981 RESID 16 (W): 3.740 -1.671 -0.917 2.021 -1.320 -0.545 RESID 17 (T): 3.136 0.039 ----- -2.795 0.129 -1.653 RESID 18 (N): 1.034 -0.457 ----- -1.830 0.874 0.076 RESID 19 (Y): -2.332 -0.207 -1.334 1.601 -1.376 0.405 RESID 20 (L): -0.551 0.013 1.297 -0.348 0.097 -0.350 RESID 21 (T): 1.492 -0.082 -0.201 2.088 1.229 -0.054 RESID 22 (G): -1.169 ----- 1.295 0.090 ----- -0.169 RESID 23 (W): 6.327 ----- 1.853 1.745 -0.013 1.008 RESID 24 (Q): 0.166 0.803 ----- -0.463 -0.040 0.660 RESID 25 (P): ----- 0.205 1.229 0.202 0.341 ----- RESID 26 (R): -1.190 ----- -2.426 -1.285 0.697 0.898 RESID 27 (W): -6.187 0.239 0.147 -1.653 0.474 -0.105 RESID 28 (F): 1.635 0.012 1.069 1.284 -0.005 1.006 RESID 29 (V): -4.901 ----- 1.702 1.665 0.087 0.118 RESID 30 (L): 2.534 0.440 -0.757 -0.638 2.580 0.270 RESID 31 (D): -7.156 -0.133 1.190 -0.392 1.311 -0.586 RESID 32 (N): 2.841 -0.026 ----- -0.061 0.603 -0.198 RESID 33 (G): 1.829 ----- -0.877 1.105 ----- 0.483 RESID 34 (I): -1.711 ----- -0.572 -1.084 2.599 0.134 RESID 35 (L): 1.187 0.689 0.065 -0.350 1.991 0.102 RESID 36 (S): 2.155 0.760 -0.522 1.976 0.312 0.935 RESID 37 (Y): -4.469 0.237 -1.048 0.190 -0.169 0.482 RESID 38 (Y): -0.714 ----- 0.583 -0.778 1.192 0.183 RESID 39 (D): 1.910 -0.244 0.753 2.610 -1.334 0.368 RESID 40 (S): -5.052 -0.072 0.659 -0.075 0.171 0.062 RESID 41 (Q): 3.865 -0.530 1.454 0.963 -1.105 0.388 RESID 42 (D): 2.169 -0.167 -0.402 0.516 0.089 -0.256 RESID 43 (D): -2.997 ----- -0.767 -0.610 1.668 0.189 RESID 44 (V): 3.206 1.332 0.648 -0.049 0.465 -0.566 RESID 45 (C): -2.037 0.360 1.277 -2.135 -0.126 0.008 RESID 46 (K): 4.655 -0.132 1.575 1.802 2.814 0.556 RESID 47 (G): -2.274 ----- -2.015 -1.254 ----- -0.216 RESID 48 (S): -0.976 -0.707 -1.005 -2.285 0.294 -0.229 RESID 49 (K): 6.383 0.133 0.589 -1.876 1.765 -0.098 RESID 50 (G): -2.795 ----- -2.261 -0.036 ----- -0.869 RESID 51 (S): -5.959 0.850 -0.801 1.107 -0.758 0.145 RESID 52 (I): 0.820 0.214 -0.708 -0.440 3.049 0.454 RESID 53 (K): -1.160 -0.295 -0.463 0.818 0.629 -0.395 RESID 54 (M): 4.752 0.093 2.885 -1.059 ----- -0.151 RESID 55 (A): -1.208 -0.063 -0.106 1.302 0.174 0.901 RESID 56 (V): -6.962 -0.213 -0.802 -2.796 -0.871 -0.327 RESID 57 (C): 2.905 ----- 0.441 0.706 -1.290 0.035 RESID 58 (E): 4.100 ----- 0.082 0.391 -0.303 0.417 RESID 59 (I): 2.900 0.255 0.473 0.613 0.370 0.331 RESID 60 (K): -0.089 ----- 0.751 0.923 0.350 0.540 RESID 61 (V): 4.479 -0.564 -0.703 1.950 -1.576 0.555 RESID 62 (H): 3.588 0.243 ----- -0.196 4.519 -1.753 RESID 63 (S): ----- 0.536 ----- -0.223 1.104 ----- RESID 64 (A): ----- -0.002 0.409 1.177 0.526 ----- RESID 65 (D): 1.651 ----- 0.295 ----- -1.631 0.834 RESID 66 (N): 4.761 -0.117 -1.509 -0.802 -1.369 -0.268 RESID 67 (T): -7.660 0.027 1.908 -0.414 3.345 0.127 RESID 68 (R): -3.201 0.107 2.009 1.077 0.064 -0.963 RESID 69 (M): -0.055 0.127 -0.527 -0.201 0.454 0.650 RESID 70 (E): 4.932 -0.187 -1.145 0.255 -0.457 -0.031 RESID 71 (L): 1.365 0.390 0.398 -0.348 -1.975 0.326 RESID 72 (I): 4.046 -0.404 1.551 0.747 1.435 0.400 RESID 73 (I): 7.933 ----- ----- ----- 0.378 0.919 RESID 74 (P): ----- 0.056 ----- -0.728 0.061 ----- RESID 75 (G): 7.989 ----- -0.241 0.161 ----- 0.095 RESID 76 (E): -0.116 ----- 0.865 1.404 ----- 0.508 RESID 77 (Q): -1.896 0.020 ----- -0.398 2.483 -0.212 RESID 78 (H): -3.233 ----- 1.316 -1.122 ----- 0.392 RESID 79 (F): -0.414 ----- 0.938 -0.627 -0.620 1.396 RESID 80 (Y): 1.022 0.480 -0.432 -0.719 -0.384 0.371 RESID 81 (M): 2.321 0.979 1.591 -0.559 2.002 0.428 RESID 82 (K): 2.180 ----- 0.165 0.759 -1.022 0.369 RESID 83 (A): 3.953 0.218 0.054 -0.409 0.009 0.621 RESID 84 (V): -4.143 0.411 0.247 -0.410 -0.245 0.093 RESID 85 (N): -3.369 -0.251 ----- -0.233 -1.146 -0.448 RESID 86 (A): -0.770 -0.170 1.333 0.011 -0.061 0.026 RESID 87 (A): 3.102 -0.046 1.876 0.656 -0.353 -0.137 RESID 88 (E): 0.075 0.211 0.005 -0.004 0.840 0.064 RESID 89 (R): -0.748 -0.376 -1.171 1.458 -0.496 -0.100 RESID 90 (Q): 0.108 -0.034 -0.848 0.098 -0.446 -0.217 RESID 91 (R): -1.520 0.148 1.259 0.281 0.613 -0.651 RESID 92 (W): 0.362 -0.278 -0.570 1.023 -0.323 0.201 RESID 93 (L): 1.125 -0.021 1.382 1.115 1.396 0.673 RESID 94 (V): 0.426 0.095 0.462 -0.282 1.060 -0.493 RESID 95 (A): 2.369 0.078 0.167 0.386 0.332 -0.349 RESID 96 (L): -1.375 -0.083 -0.415 0.128 0.065 0.480 RESID 97 (G): 2.122 ----- 1.255 0.461 ----- 0.249 RESID 98 (S): 1.269 0.126 0.525 0.354 -0.369 0.224 RESID 99 (S): 0.526 -0.434 -1.567 0.129 0.298 -0.125 RESID 100 (K): -2.549 -0.120 -1.084 0.178 0.081 -0.768 RESID 101 (A): -0.866 0.168 -0.669 -1.360 1.056 -0.678 RESID 102 (C): 3.154 -0.145 0.024 0.377 -1.047 0.038 RESID 103 (L): 1.305 0.121 -0.298 -0.968 0.384 -0.103 RESID 104 (T): 5.961 0.401 0.043 -1.226 1.664 -0.408 RESID 105 (D): 3.214 ----- 0.507 -0.223 -0.112 -0.145 RESID 106 (T): 4.713 -0.173 1.143 0.108 -0.901 0.012 RESID 107 (R): 4.027 -0.221 1.716 0.880 0.272 0.363 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 100 Average Difference: -0.416 +/- 3.441 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 96 Average Difference: -0.046 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 95 Average Difference: -0.220 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 102 Average Difference: -0.060 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 92 Average Difference: -0.304 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 100 Average Difference: -0.066 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 177.008 -0.081 RESID 3 (L): N 122.440 122.440 119.781 2.659 RESID 3 (L): HA 4.309 4.309 3.957 0.352 RESID 3 (L): C 177.798 177.798 176.009 1.789 RESID 3 (L): CA 55.500 55.500 55.068 0.432 RESID 3 (L): CB 42.110 42.110 39.530 2.580 RESID 3 (L): H 8.461 8.461 8.636 -0.175 RESID 4 (G): N 110.100 110.100 103.142 6.958 RESID 4 (G): C 173.722 173.722 172.628 1.094 RESID 4 (G): CA 45.281 45.281 44.496 0.785 RESID 4 (G): H 8.362 8.362 7.643 0.719 RESID 5 (S): N 117.132 117.132 115.942 1.190 RESID 5 (S): H 8.140 8.140 8.011 0.129 RESID 6 (P): HA 4.368 4.368 4.690 -0.322 RESID 6 (P): C 176.615 176.615 175.861 0.754 RESID 6 (P): CA 63.559 63.559 62.706 0.853 RESID 7 (E): N 120.183 120.183 122.081 -1.898 RESID 7 (E): HA 4.253 4.253 4.421 -0.168 RESID 7 (E): C 175.034 175.034 174.646 0.388 RESID 7 (E): CA 56.605 56.605 55.685 0.920 RESID 7 (E): CB 30.296 30.296 31.421 -1.125 RESID 7 (E): H 8.363 8.363 8.287 0.076 RESID 8 (F): N 122.573 122.573 121.262 1.311 RESID 8 (F): HA 5.174 5.174 5.395 -0.221 RESID 8 (F): C 174.747 174.747 174.026 0.721 RESID 8 (F): CA 56.975 56.975 57.141 -0.166 RESID 8 (F): CB 41.854 41.854 41.572 0.282 RESID 8 (F): H 7.862 7.862 8.420 -0.558 RESID 9 (M): N 127.566 127.566 127.712 -0.146 RESID 9 (M): HA 4.073 4.073 4.753 -0.680 RESID 9 (M): C 171.163 171.163 173.037 -1.874 RESID 9 (M): CA 54.666 54.666 54.682 -0.016 RESID 9 (M): CB 34.935 34.935 36.234 -1.299 RESID 9 (M): H 7.824 7.824 8.551 -0.727 RESID 10 (E): N 118.934 118.934 122.675 -3.741 RESID 10 (E): HA 5.587 5.587 5.114 0.473 RESID 10 (E): C 174.834 174.834 175.062 -0.228 RESID 10 (E): CA 53.420 53.420 54.098 -0.678 RESID 10 (E): CB 32.552 32.552 33.195 -0.643 RESID 10 (E): H 7.673 7.673 8.290 -0.617 RESID 11 (G): N 108.503 108.503 108.901 -0.398 RESID 11 (G): C 170.871 170.871 172.391 -1.520 RESID 11 (G): CA 45.112 45.112 44.992 0.120 RESID 11 (G): H 7.960 7.960 8.619 -0.659 RESID 12 (V): N 119.772 119.772 119.157 0.615 RESID 12 (V): HA 4.389 4.389 4.363 0.026 RESID 12 (V): C 177.803 177.803 174.226 3.577 RESID 12 (V): CA 62.456 62.456 63.097 -0.641 RESID 12 (V): CB 33.166 33.166 33.051 0.115 RESID 12 (V): H 8.423 8.423 8.423 -0.000 RESID 13 (L): N 126.035 126.035 128.109 -2.074 RESID 13 (L): HA 4.358 4.358 4.638 -0.280 RESID 13 (L): C 175.356 175.356 175.382 -0.026 RESID 13 (L): CA 54.191 54.191 52.972 1.219 RESID 13 (L): CB 46.411 46.411 44.774 1.637 RESID 13 (L): H 8.629 8.629 9.036 -0.407 RESID 14 (Y): N 119.274 119.274 126.766 -7.492 RESID 14 (Y): HA 4.992 4.992 4.652 0.340 RESID 14 (Y): C 174.995 174.995 174.879 0.116 RESID 14 (Y): CA 57.627 57.627 56.293 1.334 RESID 14 (Y): CB 39.433 39.433 36.332 3.101 RESID 14 (Y): H 9.012 9.012 8.550 0.462 RESID 15 (K): N 124.274 124.274 124.351 -0.077 RESID 15 (K): HA 5.468 5.468 4.672 0.796 RESID 15 (K): C 175.828 175.828 175.482 0.346 RESID 15 (K): CA 54.120 54.120 54.463 -0.343 RESID 15 (K): CB 37.214 37.214 35.457 1.757 RESID 15 (K): H 9.510 9.510 8.190 1.320 RESID 16 (W): N 129.372 129.372 129.937 -0.565 RESID 16 (W): HA 3.851 3.851 4.931 -1.080 RESID 16 (W): C 175.958 175.958 176.197 -0.239 RESID 16 (W): CA 57.958 57.958 58.273 -0.315 RESID 16 (W): CB 29.329 29.329 30.242 -0.913 RESID 16 (W): H 8.297 8.297 8.343 -0.046 RESID 17 (T): N 121.104 121.104 118.992 2.112 RESID 17 (T): HA 4.097 4.097 4.132 -0.035 RESID 17 (T): CA 61.412 61.412 62.379 -0.967 RESID 17 (T): CB 69.375 69.375 69.828 -0.453 RESID 17 (T): H 6.741 6.741 8.338 -1.597 RESID 18 (N): N 115.691 115.691 116.413 -0.722 RESID 18 (N): HA 4.002 4.002 4.576 -0.574 RESID 18 (N): CA 52.069 52.069 52.065 0.004 RESID 18 (N): CB 39.292 39.292 40.209 -0.917 RESID 18 (N): H 7.343 7.343 6.799 0.544 RESID 19 (Y): N 115.718 115.718 119.789 -4.071 RESID 19 (Y): HA 4.268 4.268 4.625 -0.357 RESID 19 (Y): C 176.094 176.094 175.702 0.392 RESID 19 (Y): CA 60.745 60.745 60.181 0.564 RESID 19 (Y): CB 37.868 37.868 37.727 0.141 RESID 19 (Y): H 8.291 8.291 8.150 0.141 RESID 20 (L): N 121.168 121.168 120.291 0.877 RESID 20 (L): HA 4.073 4.073 4.310 -0.237 RESID 20 (L): C 178.735 178.735 178.044 0.691 RESID 20 (L): CA 56.961 56.961 56.763 0.198 RESID 20 (L): CB 41.913 41.913 41.410 0.503 RESID 20 (L): H 7.831 7.831 7.367 0.464 RESID 21 (T): N 108.546 108.546 108.120 0.426 RESID 21 (T): HA 4.139 4.139 4.161 -0.022 RESID 21 (T): C 175.828 175.828 175.312 0.516 RESID 21 (T): CA 62.209 62.209 62.433 -0.224 RESID 21 (T): CB 69.227 69.227 69.669 -0.442 RESID 21 (T): H 7.654 7.654 7.662 -0.008 RESID 22 (G): N 110.186 110.186 110.621 -0.435 RESID 22 (G): C 175.116 175.116 172.708 2.408 RESID 22 (G): CA 46.127 46.127 45.054 1.073 RESID 22 (G): H 7.665 7.665 8.261 -0.596 RESID 23 (W): N 127.302 127.302 123.102 4.200 RESID 23 (W): C 176.536 176.536 174.568 1.968 RESID 23 (W): CA 57.055 57.055 54.618 2.437 RESID 23 (W): CB 29.802 29.802 31.159 -1.357 RESID 23 (W): H 8.811 8.811 7.756 1.055 RESID 24 (Q): N 122.955 122.955 122.386 0.569 RESID 24 (Q): HA 5.155 5.155 4.298 0.857 RESID 24 (Q): CA 52.347 52.347 52.072 0.276 RESID 24 (Q): CB 31.409 31.409 32.214 -0.805 RESID 24 (Q): H 8.899 8.899 9.081 -0.182 RESID 25 (P): HA 4.171 4.171 4.544 -0.373 RESID 25 (P): C 176.873 176.873 176.076 0.797 RESID 25 (P): CA 62.919 62.919 63.472 -0.553 RESID 25 (P): CB 31.421 31.421 31.188 0.233 RESID 26 (R): N 123.809 123.809 126.218 -2.409 RESID 26 (R): C 173.109 173.109 175.839 -2.730 RESID 26 (R): CA 53.342 53.342 54.120 -0.778 RESID 26 (R): CB 34.104 34.104 32.435 1.669 RESID 26 (R): H 9.011 9.011 8.758 0.253 RESID 27 (W): N 121.890 121.890 128.780 -6.890 RESID 27 (W): HA 5.053 5.053 4.889 0.164 RESID 27 (W): C 174.694 174.694 174.555 0.139 RESID 27 (W): CA 56.241 56.241 57.705 -1.464 RESID 27 (W): CB 31.263 31.263 30.745 0.518 RESID 27 (W): H 8.351 8.351 8.540 -0.189 RESID 28 (F): N 128.791 128.791 127.277 1.514 RESID 28 (F): HA 5.357 5.357 5.119 0.238 RESID 28 (F): C 174.662 174.662 173.723 0.939 RESID 28 (F): CA 56.761 56.761 56.118 0.643 RESID 28 (F): CB 43.209 43.209 42.930 0.279 RESID 28 (F): H 9.003 9.003 7.853 1.150 RESID 29 (V): N 117.785 117.785 122.936 -5.151 RESID 29 (V): C 174.825 174.825 173.216 1.609 RESID 29 (V): CA 61.832 61.832 60.422 1.409 RESID 29 (V): CB 36.454 36.454 36.036 0.418 RESID 29 (V): H 9.036 9.036 9.076 -0.040 RESID 30 (L): N 132.216 132.216 130.617 1.599 RESID 30 (L): HA 5.283 5.283 5.120 0.163 RESID 30 (L): C 173.473 173.473 174.363 -0.890 RESID 30 (L): CA 53.255 53.255 53.414 -0.159 RESID 30 (L): CB 44.978 44.978 42.274 2.704 RESID 30 (L): H 9.531 9.531 9.345 0.186 RESID 31 (D): N 122.346 122.346 126.353 -4.007 RESID 31 (D): HA 5.122 5.122 5.211 -0.089 RESID 31 (D): C 177.018 177.018 176.047 0.971 RESID 31 (D): CA 53.744 53.744 53.370 0.374 RESID 31 (D): CB 43.967 43.967 44.457 -0.490 RESID 31 (D): H 8.488 8.488 9.118 -0.630 RESID 32 (N): N 125.904 125.904 122.645 3.259 RESID 32 (N): HA 4.389 4.389 4.338 0.051 RESID 32 (N): CA 54.413 54.413 54.753 -0.340 RESID 32 (N): CB 37.862 37.862 37.402 0.460 RESID 32 (N): H 9.237 9.237 8.935 0.302 RESID 33 (G): N 102.880 102.880 102.924 -0.044 RESID 33 (G): C 173.274 173.274 174.084 -0.810 RESID 33 (G): CA 45.947 45.947 44.956 0.991 RESID 33 (G): H 9.027 9.027 8.101 0.926 RESID 34 (I): N 122.650 122.650 123.890 -1.240 RESID 34 (I): C 174.755 174.755 175.050 -0.295 RESID 34 (I): CA 59.277 59.277 60.424 -1.147 RESID 34 (I): CB 39.293 39.293 37.637 1.656 RESID 34 (I): H 7.934 7.934 7.613 0.321 RESID 35 (L): N 132.274 132.274 130.842 1.432 RESID 35 (L): HA 5.430 5.430 4.678 0.752 RESID 35 (L): C 175.154 175.154 175.047 0.107 RESID 35 (L): CA 53.223 53.223 53.765 -0.542 RESID 35 (L): CB 44.557 44.557 42.490 2.067 RESID 35 (L): H 9.257 9.257 9.053 0.204 RESID 36 (S): N 123.850 123.850 123.210 0.640 RESID 36 (S): HA 5.377 5.377 4.481 0.896 RESID 36 (S): C 171.941 171.941 172.781 -0.840 RESID 36 (S): CA 57.378 57.378 56.999 0.379 RESID 36 (S): CB 66.081 66.081 64.635 1.446 RESID 36 (S): H 9.657 9.657 9.016 0.641 RESID 37 (Y): N 115.856 115.856 121.109 -5.253 RESID 37 (Y): HA 5.647 5.647 4.996 0.651 RESID 37 (Y): C 172.754 172.754 174.341 -1.587 RESID 37 (Y): CA 54.712 54.712 54.706 0.007 RESID 37 (Y): CB 39.725 39.725 39.405 0.320 RESID 37 (Y): H 7.442 7.442 7.174 0.268 RESID 38 (Y): N 118.122 118.122 119.469 -1.347 RESID 38 (Y): C 175.765 175.765 175.524 0.241 RESID 38 (Y): CA 56.276 56.276 56.984 -0.708 RESID 38 (Y): CB 43.323 43.323 42.399 0.924 RESID 38 (Y): H 9.079 9.079 8.945 0.134 RESID 39 (D): N 122.199 122.199 120.931 1.268 RESID 39 (D): HA 4.605 4.605 4.491 0.114 RESID 39 (D): C 176.308 176.308 176.336 -0.028 RESID 39 (D): CA 58.335 58.335 57.167 1.168 RESID 39 (D): CB 40.474 40.474 41.717 -1.243 RESID 39 (D): H 9.455 9.455 8.951 0.504 RESID 40 (S): N 107.524 107.524 110.146 -2.622 RESID 40 (S): HA 4.542 4.542 4.691 -0.149 RESID 40 (S): C 173.730 173.730 174.188 -0.458 RESID 40 (S): CA 57.306 57.306 57.716 -0.410 RESID 40 (S): CB 65.573 65.573 65.556 0.017 RESID 40 (S): H 7.482 7.482 7.721 -0.239 RESID 41 (Q): N 123.420 123.420 120.292 3.128 RESID 41 (Q): HA 2.474 2.474 2.899 -0.425 RESID 41 (Q): C 177.036 177.036 175.119 1.917 RESID 41 (Q): CA 58.321 58.321 58.000 0.321 RESID 41 (Q): CB 27.164 27.164 28.142 -0.978 RESID 41 (Q): H 8.808 8.808 8.524 0.284 RESID 42 (D): N 116.813 116.813 114.647 2.166 RESID 42 (D): HA 4.253 4.253 4.379 -0.126 RESID 42 (D): C 176.577 176.577 176.584 -0.007 RESID 42 (D): CA 55.803 55.803 54.798 1.005 RESID 42 (D): CB 40.541 40.541 40.806 -0.265 RESID 42 (D): H 7.736 7.736 7.964 -0.228 RESID 43 (D): N 117.372 117.372 119.930 -2.558 RESID 43 (D): C 177.159 177.159 177.851 -0.692 RESID 43 (D): CA 54.786 54.786 55.360 -0.574 RESID 43 (D): CB 42.605 42.605 41.147 1.458 RESID 43 (D): H 7.357 7.357 7.487 -0.130 RESID 44 (V): N 121.936 121.936 118.586 3.350 RESID 44 (V): HA 3.343 3.343 2.101 1.242 RESID 44 (V): C 178.207 178.207 176.969 1.238 RESID 44 (V): CA 65.373 65.373 65.132 0.241 RESID 44 (V): CB 31.107 31.107 31.387 -0.280 RESID 44 (V): H 7.038 7.038 7.444 -0.406 RESID 45 (C): N 115.418 115.418 114.857 0.561 RESID 45 (C): HA 4.417 4.417 4.056 0.361 RESID 45 (C): C 175.120 175.120 175.192 -0.072 RESID 45 (C): CA 59.226 59.226 60.837 -1.611 RESID 45 (C): CB 27.083 27.083 27.831 -0.747 RESID 45 (C): H 8.107 8.107 7.903 0.204 RESID 46 (K): N 121.812 121.812 117.925 3.887 RESID 46 (K): HA 4.402 4.402 4.519 -0.117 RESID 46 (K): C 177.057 177.057 176.208 0.849 RESID 46 (K): CA 56.851 56.851 55.739 1.113 RESID 46 (K): CB 33.116 33.116 32.553 0.563 RESID 46 (K): H 7.826 7.826 7.302 0.524 RESID 47 (G): N 107.480 107.480 109.415 -1.935 RESID 47 (G): C 173.017 173.017 175.123 -2.106 RESID 47 (G): CA 44.270 44.270 46.052 -1.782 RESID 47 (G): H 7.727 7.727 8.490 -0.763 RESID 48 (S): N 116.349 116.349 117.548 -1.199 RESID 48 (S): HA 3.744 3.744 4.352 -0.608 RESID 48 (S): C 175.219 175.219 176.152 -0.933 RESID 48 (S): CA 58.048 58.048 61.032 -2.984 RESID 48 (S): CB 63.828 63.828 63.660 0.168 RESID 48 (S): H 8.459 8.459 9.090 -0.631 RESID 49 (K): N 121.212 121.212 113.593 7.619 RESID 49 (K): HA 4.139 4.139 4.078 0.061 RESID 49 (K): C 176.490 176.490 176.035 0.455 RESID 49 (K): CA 55.575 55.575 57.444 -1.869 RESID 49 (K): CB 32.202 32.202 30.561 1.641 RESID 49 (K): H 8.374 8.374 8.948 -0.574 RESID 50 (G): N 106.064 106.064 109.302 -3.238 RESID 50 (G): C 170.989 170.989 172.317 -1.328 RESID 50 (G): CA 45.094 45.094 45.391 -0.297 RESID 50 (G): H 6.707 6.707 7.796 -1.089 RESID 51 (S): N 113.370 113.370 117.049 -3.679 RESID 51 (S): HA 5.353 5.353 4.288 1.065 RESID 51 (S): C 172.793 172.793 172.970 -0.177 RESID 51 (S): CA 57.684 57.684 56.194 1.490 RESID 51 (S): CB 65.904 65.904 65.741 0.163 RESID 51 (S): H 8.165 8.165 7.749 0.416 RESID 52 (I): N 123.543 123.543 123.478 0.065 RESID 52 (I): HA 4.203 4.203 4.061 0.142 RESID 52 (I): C 174.296 174.296 174.700 -0.404 RESID 52 (I): CA 60.232 60.232 60.871 -0.639 RESID 52 (I): CB 42.277 42.277 39.565 2.712 RESID 52 (I): H 9.291 9.291 8.912 0.379 RESID 53 (K): N 127.671 127.671 127.717 -0.046 RESID 53 (K): HA 4.418 4.418 4.558 -0.140 RESID 53 (K): C 176.204 176.204 176.425 -0.221 RESID 53 (K): CA 56.273 56.273 55.500 0.773 RESID 53 (K): CB 32.239 32.239 32.172 0.067 RESID 53 (K): H 8.442 8.442 8.770 -0.328 RESID 54 (M): N 124.264 124.264 121.163 3.101 RESID 54 (M): HA 4.565 4.565 4.410 0.155 RESID 54 (M): C 178.812 178.812 176.392 2.420 RESID 54 (M): CA 55.632 55.632 56.696 -1.064 RESID 54 (M): H 8.156 8.156 8.033 0.123 RESID 55 (A): N 119.401 119.401 121.940 -2.539 RESID 55 (A): HA 4.138 4.138 4.206 -0.068 RESID 55 (A): C 178.775 178.775 178.983 -0.208 RESID 55 (A): CA 55.027 55.027 54.359 0.668 RESID 55 (A): CB 19.320 19.320 18.338 0.982 RESID 55 (A): H 8.816 8.816 7.940 0.876 RESID 56 (V): N 106.427 106.427 114.413 -7.986 RESID 56 (V): HA 4.558 4.558 4.029 0.529 RESID 56 (V): C 175.044 175.044 175.671 -0.627 RESID 56 (V): CA 60.196 60.196 63.789 -3.593 RESID 56 (V): CB 31.832 31.832 32.254 -0.422 RESID 56 (V): H 7.126 7.126 7.793 -0.667 RESID 57 (C): N 120.020 120.020 116.913 3.107 RESID 57 (C): C 173.804 173.804 173.181 0.623 RESID 57 (C): CA 58.190 58.190 57.404 0.786 RESID 57 (C): CB 30.086 30.086 30.864 -0.778 RESID 57 (C): H 7.407 7.407 7.340 0.067 RESID 58 (E): N 124.517 124.517 119.217 5.300 RESID 58 (E): C 175.057 175.057 174.780 0.277 RESID 58 (E): CA 54.953 54.953 54.471 0.482 RESID 58 (E): CB 31.854 31.854 33.113 -1.259 RESID 58 (E): H 8.802 8.802 8.575 0.227 RESID 59 (I): N 124.328 124.328 123.386 0.942 RESID 59 (I): HA 4.616 4.616 4.367 0.249 RESID 59 (I): C 175.506 175.506 175.087 0.419 RESID 59 (I): CA 60.684 60.684 59.989 0.695 RESID 59 (I): CB 39.690 39.690 38.505 1.185 RESID 59 (I): H 8.698 8.698 8.544 0.154 RESID 60 (K): N 128.368 128.368 129.644 -1.276 RESID 60 (K): C 175.590 175.590 175.110 0.480 RESID 60 (K): CA 54.620 54.620 54.041 0.579 RESID 60 (K): CB 34.844 34.844 33.807 1.037 RESID 60 (K): H 9.193 9.193 8.634 0.559 RESID 61 (V): N 125.010 125.010 118.902 6.108 RESID 61 (V): HA 4.002 4.002 4.445 -0.443 RESID 61 (V): C 175.339 175.339 174.022 1.317 RESID 61 (V): CA 62.356 62.356 60.205 2.151 RESID 61 (V): CB 33.123 33.123 35.620 -2.497 RESID 61 (V): H 8.793 8.793 8.397 0.396 RESID 62 (H): N 128.494 128.494 125.189 3.305 RESID 62 (H): HA 4.323 4.323 4.867 -0.544 RESID 62 (H): CA 58.696 58.696 55.203 3.493 RESID 62 (H): CB 32.870 32.870 29.966 2.904 RESID 62 (H): H 7.462 7.462 8.760 -1.298 RESID 63 (S): HA 4.217 4.217 4.431 -0.214 RESID 63 (S): CA 60.341 60.341 58.238 2.103 RESID 63 (S): CB 63.582 63.582 62.281 1.301 RESID 64 (A): HA 4.567 4.567 4.432 0.135 RESID 64 (A): C 176.765 176.765 176.186 0.579 RESID 64 (A): CA 53.098 53.098 52.535 0.563 RESID 64 (A): CB 20.953 20.953 19.201 1.752 RESID 65 (D): N 121.526 121.526 115.390 6.136 RESID 65 (D): C 176.373 176.373 176.562 -0.189 RESID 65 (D): CB 40.931 40.931 41.180 -0.249 RESID 65 (D): H 8.969 8.969 8.247 0.722 RESID 66 (N): N 122.414 122.414 114.886 7.528 RESID 66 (N): HA 4.534 4.534 4.358 0.176 RESID 66 (N): C 174.154 174.154 174.529 -0.375 RESID 66 (N): CA 54.138 54.138 55.523 -1.385 RESID 66 (N): CB 37.392 37.392 37.575 -0.184 RESID 66 (N): H 8.407 8.407 8.750 -0.343 RESID 67 (T): N 104.908 104.908 106.584 -1.676 RESID 67 (T): HA 4.240 4.240 4.575 -0.335 RESID 67 (T): C 175.932 175.932 173.494 2.438 RESID 67 (T): CA 62.196 62.196 61.440 0.756 RESID 67 (T): CB 69.977 69.977 70.152 -0.175 RESID 67 (T): H 8.368 8.368 8.615 -0.247 RESID 68 (R): N 122.715 122.715 122.597 0.118 RESID 68 (R): HA 5.055 5.055 5.067 -0.012 RESID 68 (R): C 176.355 176.355 174.585 1.770 RESID 68 (R): CA 56.412 56.412 55.271 1.141 RESID 68 (R): CB 34.378 34.378 33.463 0.915 RESID 68 (R): H 7.541 7.541 7.668 -0.127 RESID 69 (M): N 120.293 120.293 121.640 -1.347 RESID 69 (M): HA 5.025 5.025 4.996 0.029 RESID 69 (M): C 172.526 172.526 173.089 -0.563 RESID 69 (M): CA 55.311 55.311 55.340 -0.029 RESID 69 (M): CB 37.154 37.154 37.266 -0.112 RESID 69 (M): H 9.035 9.035 8.903 0.132 RESID 70 (E): N 121.814 121.814 116.292 5.522 RESID 70 (E): HA 5.398 5.398 5.602 -0.204 RESID 70 (E): C 173.671 173.671 174.768 -1.097 RESID 70 (E): CA 54.472 54.472 54.399 0.073 RESID 70 (E): CB 33.851 33.851 34.567 -0.716 RESID 70 (E): H 9.045 9.045 9.031 0.014 RESID 71 (L): N 123.399 123.399 122.366 1.033 RESID 71 (L): HA 5.177 5.177 4.856 0.321 RESID 71 (L): C 175.506 175.506 175.072 0.434 RESID 71 (L): CA 53.288 53.288 53.560 -0.272 RESID 71 (L): CB 43.749 43.749 45.515 -1.766 RESID 71 (L): H 8.695 8.695 8.472 0.223 RESID 72 (I): N 124.314 124.314 119.851 4.463 RESID 72 (I): HA 4.253 4.253 4.707 -0.454 RESID 72 (I): C 175.469 175.469 173.902 1.567 RESID 72 (I): CA 60.828 60.828 60.060 0.768 RESID 72 (I): CB 39.898 39.898 38.687 1.211 RESID 72 (I): H 8.978 8.978 8.686 0.292 RESID 73 (I): N 129.140 129.140 120.803 8.337 RESID 73 (I): CB 40.058 40.058 41.285 -1.227 RESID 73 (I): H 8.625 8.625 7.879 0.746 RESID 74 (P): HA 4.228 4.228 4.483 -0.255 RESID 74 (P): CA 64.456 64.456 63.749 0.707 RESID 74 (P): CB 31.773 31.773 31.540 0.233 RESID 75 (G): N 112.573 112.573 113.267 -0.694 RESID 75 (G): C 174.005 174.005 173.744 0.261 RESID 75 (G): CA 45.558 45.558 45.496 0.062 RESID 75 (G): H 8.703 8.703 8.842 -0.139 RESID 76 (E): N 119.016 119.016 121.007 -1.991 RESID 76 (E): C 175.916 175.916 174.794 1.122 RESID 76 (E): CA 56.271 56.271 54.881 1.390 RESID 76 (E): H 8.197 8.197 8.099 0.098 RESID 77 (Q): N 118.255 118.255 123.700 -5.445 RESID 77 (Q): HA 4.525 4.525 4.461 0.064 RESID 77 (Q): CA 55.704 55.704 55.776 -0.072 RESID 77 (Q): CB 30.981 30.981 28.172 2.809 RESID 77 (Q): H 8.285 8.285 8.428 -0.143 RESID 78 (H): N 121.575 121.575 118.984 2.591 RESID 78 (H): C 173.839 173.839 172.596 1.243 RESID 78 (H): CA 55.485 55.485 55.175 0.310 RESID 78 (H): H 8.560 8.560 7.795 0.765 RESID 79 (F): N 125.005 125.005 121.939 3.066 RESID 79 (F): C 174.351 174.351 173.644 0.707 RESID 79 (F): CA 56.285 56.285 56.719 -0.434 RESID 79 (F): CB 40.770 40.770 41.275 -0.505 RESID 79 (F): H 9.087 9.087 7.533 1.554 RESID 80 (Y): N 124.361 124.361 124.341 0.020 RESID 80 (Y): HA 5.177 5.177 4.719 0.458 RESID 80 (Y): C 175.253 175.253 174.994 0.259 RESID 80 (Y): CA 56.763 56.763 56.731 0.032 RESID 80 (Y): CB 39.769 39.769 39.556 0.213 RESID 80 (Y): H 8.866 8.866 8.495 0.371 RESID 81 (M): N 120.306 120.306 118.811 1.495 RESID 81 (M): HA 5.953 5.953 5.080 0.873 RESID 81 (M): C 175.038 175.038 173.840 1.198 RESID 81 (M): CA 54.451 54.451 54.767 -0.316 RESID 81 (M): CB 38.697 38.697 36.955 1.742 RESID 81 (M): H 8.836 8.836 8.585 0.251 RESID 82 (K): N 121.222 121.222 121.937 -0.715 RESID 82 (K): C 174.355 174.355 174.759 -0.404 RESID 82 (K): CA 55.350 55.350 54.130 1.220 RESID 82 (K): CB 36.179 36.179 36.921 -0.742 RESID 82 (K): H 9.098 9.098 8.905 0.193 RESID 83 (A): N 126.680 126.680 124.717 1.963 RESID 83 (A): HA 4.760 4.760 4.422 0.338 RESID 83 (A): C 177.120 177.120 176.927 0.193 RESID 83 (A): CA 49.943 49.943 50.329 -0.386 RESID 83 (A): CB 21.326 21.326 20.572 0.754 RESID 83 (A): H 8.732 8.732 8.438 0.294 RESID 84 (V): N 115.360 115.360 119.529 -4.169 RESID 84 (V): HA 3.815 3.815 2.932 0.883 RESID 84 (V): C 175.637 175.637 175.322 0.315 RESID 84 (V): CA 64.889 64.889 65.076 -0.188 RESID 84 (V): CB 32.025 32.025 31.947 0.078 RESID 84 (V): H 9.088 9.088 8.596 0.492 RESID 85 (N): N 109.626 109.626 113.201 -3.575 RESID 85 (N): HA 4.445 4.445 4.666 -0.221 RESID 85 (N): CA 52.228 52.228 52.562 -0.334 RESID 85 (N): CB 39.666 39.666 40.433 -0.767 RESID 85 (N): H 7.255 7.255 7.617 -0.362 RESID 86 (A): N 122.120 122.120 121.879 0.241 RESID 86 (A): HA 4.174 4.174 4.837 -0.663 RESID 86 (A): C 180.174 180.174 178.974 1.200 RESID 86 (A): CA 55.112 55.112 54.796 0.316 RESID 86 (A): CB 18.729 18.729 19.293 -0.564 RESID 86 (A): H 8.640 8.640 8.626 0.014 RESID 87 (A): N 124.182 124.182 120.416 3.766 RESID 87 (A): HA 4.181 4.181 4.098 0.083 RESID 87 (A): C 181.170 181.170 179.175 1.995 RESID 87 (A): CA 55.166 55.166 54.783 0.383 RESID 87 (A): CB 17.654 17.654 18.068 -0.414 RESID 87 (A): H 8.360 8.360 7.955 0.405 RESID 88 (E): N 119.969 119.969 119.307 0.662 RESID 88 (E): HA 4.238 4.238 3.959 0.279 RESID 88 (E): C 178.862 178.862 178.487 0.375 RESID 88 (E): CA 59.248 59.248 59.008 0.240 RESID 88 (E): CB 29.937 29.937 29.179 0.758 RESID 88 (E): H 8.720 8.720 8.305 0.415 RESID 89 (R): N 119.258 119.258 120.057 -0.799 RESID 89 (R): HA 3.759 3.759 4.061 -0.302 RESID 89 (R): C 177.540 177.540 178.534 -0.994 RESID 89 (R): CA 61.154 61.154 59.491 1.663 RESID 89 (R): CB 29.703 29.703 30.193 -0.490 RESID 89 (R): H 7.908 7.908 7.814 0.094 RESID 90 (Q): N 118.561 118.561 118.982 -0.421 RESID 90 (Q): HA 4.009 4.009 3.905 0.104 RESID 90 (Q): C 177.400 177.400 178.104 -0.704 RESID 90 (Q): CA 59.104 59.104 59.327 -0.223 RESID 90 (Q): CB 27.780 27.780 28.533 -0.753 RESID 90 (Q): H 8.030 8.030 8.417 -0.387 RESID 91 (R): N 118.108 118.108 119.007 -0.899 RESID 91 (R): HA 3.938 3.938 3.771 0.167 RESID 91 (R): C 179.997 179.997 178.509 1.488 RESID 91 (R): CA 59.787 59.787 59.397 0.390 RESID 91 (R): CB 30.409 30.409 29.692 0.718 RESID 91 (R): H 7.673 7.673 8.345 -0.672 RESID 92 (W): N 119.458 119.458 119.162 0.296 RESID 92 (W): HA 4.093 4.093 4.474 -0.381 RESID 92 (W): C 178.123 178.123 179.178 -1.055 RESID 92 (W): CA 61.653 61.653 59.984 1.669 RESID 92 (W): CB 28.981 28.981 29.289 -0.308 RESID 92 (W): H 7.863 7.863 7.596 0.267 RESID 93 (L): N 120.008 120.008 119.061 0.947 RESID 93 (L): HA 3.957 3.957 4.011 -0.054 RESID 93 (L): C 180.904 180.904 179.745 1.159 RESID 93 (L): CA 58.720 58.720 57.786 0.934 RESID 93 (L): CB 41.501 41.501 40.171 1.330 RESID 93 (L): H 8.974 8.974 8.387 0.587 RESID 94 (V): N 120.390 120.390 120.359 0.031 RESID 94 (V): HA 3.661 3.661 3.539 0.122 RESID 94 (V): C 178.715 178.715 177.795 0.920 RESID 94 (V): CA 66.320 66.320 67.266 -0.946 RESID 94 (V): CB 31.862 31.862 31.192 0.670 RESID 94 (V): H 8.189 8.189 8.582 -0.393 RESID 95 (A): N 123.931 123.931 121.360 2.571 RESID 95 (A): HA 4.090 4.090 3.981 0.109 RESID 95 (A): C 180.143 180.143 180.118 0.025 RESID 95 (A): CA 55.408 55.408 55.128 0.280 RESID 95 (A): CB 18.829 18.829 18.376 0.453 RESID 95 (A): H 7.281 7.281 7.957 -0.676 RESID 96 (L): N 118.121 118.121 118.536 -0.415 RESID 96 (L): HA 3.984 3.984 4.005 -0.021 RESID 96 (L): C 179.370 179.370 179.433 -0.063 RESID 96 (L): CA 57.757 57.757 57.712 0.045 RESID 96 (L): CB 41.838 41.838 41.851 -0.013 RESID 96 (L): H 9.338 9.338 8.737 0.601 RESID 97 (G): N 105.829 105.829 103.149 2.680 RESID 97 (G): C 176.391 176.391 175.113 1.278 RESID 97 (G): CA 46.627 46.627 46.166 0.461 RESID 97 (G): H 8.228 8.228 8.074 0.154 RESID 98 (S): N 117.592 117.592 115.764 1.828 RESID 98 (S): HA 4.353 4.353 4.380 -0.027 RESID 98 (S): C 176.016 176.016 175.689 0.327 RESID 98 (S): CA 60.876 60.876 60.077 0.799 RESID 98 (S): CB 63.110 63.110 63.296 -0.186 RESID 98 (S): H 7.991 7.991 8.115 -0.124 RESID 99 (S): N 116.943 116.943 116.723 0.220 RESID 99 (S): HA 4.334 4.334 4.543 -0.209 RESID 99 (S): C 175.349 175.349 176.042 -0.693 RESID 99 (S): CA 60.584 60.584 60.578 0.007 RESID 99 (S): CB 63.867 63.867 63.909 -0.042 RESID 99 (S): H 7.966 7.966 7.737 0.229 RESID 100 (K): N 119.689 119.689 122.325 -2.636 RESID 100 (K): HA 4.063 4.063 4.303 -0.240 RESID 100 (K): C 176.818 176.818 177.516 -0.698 RESID 100 (K): CA 57.839 57.839 56.779 1.060 RESID 100 (K): CB 32.238 32.238 32.086 0.152 RESID 100 (K): H 7.708 7.708 8.540 -0.832 RESID 101 (A): N 122.140 122.140 121.931 0.209 RESID 101 (A): HA 4.291 4.291 4.148 0.143 RESID 101 (A): C 177.833 177.833 178.446 -0.613 RESID 101 (A): CA 53.194 53.194 54.453 -1.259 RESID 101 (A): CB 19.071 19.071 17.572 1.499 RESID 101 (A): H 7.826 7.826 8.391 -0.565 RESID 102 (C): N 117.529 117.529 115.164 2.365 RESID 102 (C): HA 4.454 4.454 4.691 -0.237 RESID 102 (C): C 174.839 174.839 174.046 0.793 RESID 102 (C): CA 59.257 59.257 58.342 0.915 RESID 102 (C): CB 27.686 27.686 28.511 -0.825 RESID 102 (C): H 7.997 7.997 8.054 -0.057 RESID 103 (L): N 124.244 124.244 121.784 2.460 RESID 103 (L): HA 4.475 4.475 4.623 -0.148 RESID 103 (L): C 177.470 177.470 177.326 0.144 RESID 103 (L): CA 55.411 55.411 53.668 1.743 RESID 103 (L): CB 42.307 42.307 41.979 0.328 RESID 103 (L): H 8.201 8.201 8.030 0.171 RESID 104 (T): N 114.544 114.544 112.221 2.323 RESID 104 (T): HA 4.359 4.359 4.382 -0.023 RESID 104 (T): C 174.069 174.069 175.262 -1.193 RESID 104 (T): CA 61.954 61.954 62.801 -0.847 RESID 104 (T): CB 69.880 69.880 70.311 -0.431 RESID 104 (T): H 8.084 8.084 8.667 -0.583 RESID 105 (D): N 123.310 123.310 119.847 3.463 RESID 105 (D): C 176.348 176.348 175.828 0.520 RESID 105 (D): CA 54.445 54.445 54.762 -0.317 RESID 105 (D): CB 41.245 41.245 42.877 -1.632 RESID 105 (D): H 8.340 8.340 8.461 -0.121 RESID 106 (T): N 115.066 115.066 112.876 2.190 RESID 106 (T): HA 4.329 4.329 4.540 -0.211 RESID 106 (T): C 174.532 174.532 174.427 0.105 RESID 106 (T): CA 62.010 62.010 61.307 0.703 RESID 106 (T): CB 69.646 69.646 70.784 -1.139 RESID 106 (T): H 8.127 8.127 8.143 -0.016 RESID 107 (R): N 124.233 124.233 121.744 2.489 RESID 107 (R): HA 4.419 4.419 4.383 0.036 RESID 107 (R): C 175.750 175.750 175.903 -0.153 RESID 107 (R): CA 56.332 56.332 55.974 0.358 RESID 107 (R): CB 30.732 30.732 29.199 1.533 RESID 107 (R): H 8.358 8.358 8.475 -0.117 N HA C CA CB H RESID 3 (L): 2.659 0.352 1.789 0.432 2.580 -0.175 RESID 4 (G): 6.958 ----- 1.094 0.785 ----- 0.719 RESID 5 (S): 1.190 ----- ----- ----- ----- 0.129 RESID 6 (P): ----- -0.322 0.754 0.853 ----- ----- RESID 7 (E): -1.898 -0.168 0.388 0.920 -1.125 0.076 RESID 8 (F): 1.311 -0.221 0.721 -0.166 0.282 -0.558 RESID 9 (M): -0.146 -0.680 -1.874 -0.016 -1.299 -0.727 RESID 10 (E): -3.741 0.473 -0.228 -0.678 -0.643 -0.617 RESID 11 (G): -0.398 ----- -1.520 0.120 ----- -0.659 RESID 12 (V): 0.615 0.026 3.577 -0.641 0.115 -0.000 RESID 13 (L): -2.074 -0.280 -0.026 1.219 1.637 -0.407 RESID 14 (Y): -7.492 0.340 0.116 1.334 3.101 0.462 RESID 15 (K): -0.077 0.796 0.346 -0.343 1.757 1.320 RESID 16 (W): -0.565 -1.080 -0.239 -0.315 -0.913 -0.046 RESID 17 (T): 2.112 -0.035 ----- -0.967 -0.453 -1.597 RESID 18 (N): -0.722 -0.574 ----- 0.004 -0.917 0.544 RESID 19 (Y): -4.071 -0.357 0.392 0.564 0.141 0.141 RESID 20 (L): 0.877 -0.237 0.691 0.198 0.503 0.464 RESID 21 (T): 0.426 -0.022 0.516 -0.224 -0.442 -0.008 RESID 22 (G): -0.435 ----- 2.408 1.073 ----- -0.596 RESID 23 (W): 4.200 ----- 1.968 2.437 -1.357 1.055 RESID 24 (Q): 0.569 0.857 ----- 0.276 -0.805 -0.182 RESID 25 (P): ----- -0.373 0.797 -0.553 0.233 ----- RESID 26 (R): -2.409 ----- -2.730 -0.778 1.669 0.253 RESID 27 (W): -6.890 0.164 0.139 -1.464 0.518 -0.189 RESID 28 (F): 1.514 0.238 0.939 0.643 0.279 1.150 RESID 29 (V): -5.151 ----- 1.609 1.409 0.418 -0.040 RESID 30 (L): 1.599 0.163 -0.890 -0.159 2.704 0.186 RESID 31 (D): -4.007 -0.089 0.971 0.374 -0.490 -0.630 RESID 32 (N): 3.259 0.051 ----- -0.340 0.460 0.302 RESID 33 (G): -0.044 ----- -0.810 0.991 ----- 0.926 RESID 34 (I): -1.240 ----- -0.295 -1.147 1.656 0.321 RESID 35 (L): 1.432 0.752 0.107 -0.542 2.067 0.204 RESID 36 (S): 0.640 0.896 -0.840 0.379 1.446 0.641 RESID 37 (Y): -5.253 0.651 -1.587 0.007 0.320 0.268 RESID 38 (Y): -1.347 ----- 0.241 -0.708 0.924 0.134 RESID 39 (D): 1.268 0.114 -0.028 1.168 -1.243 0.504 RESID 40 (S): -2.622 -0.149 -0.458 -0.410 0.017 -0.239 RESID 41 (Q): 3.128 -0.425 1.917 0.321 -0.978 0.284 RESID 42 (D): 2.166 -0.126 -0.007 1.005 -0.265 -0.228 RESID 43 (D): -2.558 ----- -0.692 -0.574 1.458 -0.130 RESID 44 (V): 3.350 1.242 1.238 0.241 -0.280 -0.406 RESID 45 (C): 0.561 0.361 -0.072 -1.611 -0.747 0.204 RESID 46 (K): 3.887 -0.117 0.849 1.113 0.563 0.524 RESID 47 (G): -1.935 ----- -2.106 -1.782 ----- -0.763 RESID 48 (S): -1.199 -0.608 -0.933 -2.984 0.168 -0.631 RESID 49 (K): 7.619 0.061 0.455 -1.869 1.641 -0.574 RESID 50 (G): -3.238 ----- -1.328 -0.297 ----- -1.089 RESID 51 (S): -3.679 1.065 -0.177 1.490 0.163 0.416 RESID 52 (I): 0.065 0.142 -0.404 -0.639 2.712 0.379 RESID 53 (K): -0.046 -0.140 -0.221 0.773 0.067 -0.328 RESID 54 (M): 3.101 0.155 2.420 -1.064 ----- 0.123 RESID 55 (A): -2.539 -0.068 -0.208 0.668 0.982 0.876 RESID 56 (V): -7.986 0.529 -0.627 -3.593 -0.422 -0.667 RESID 57 (C): 3.107 ----- 0.623 0.786 -0.778 0.067 RESID 58 (E): 5.300 ----- 0.277 0.482 -1.259 0.227 RESID 59 (I): 0.942 0.249 0.419 0.695 1.185 0.154 RESID 60 (K): -1.276 ----- 0.480 0.579 1.037 0.559 RESID 61 (V): 6.108 -0.443 1.317 2.151 -2.497 0.396 RESID 62 (H): 3.305 -0.544 ----- 3.493 2.904 -1.298 RESID 63 (S): ----- -0.214 ----- 2.103 1.301 ----- RESID 64 (A): ----- 0.135 0.579 0.563 1.752 ----- RESID 65 (D): 6.136 ----- -0.189 ----- -0.249 0.722 RESID 66 (N): 7.528 0.176 -0.375 -1.385 -0.184 -0.343 RESID 67 (T): -1.676 -0.335 2.438 0.756 -0.175 -0.247 RESID 68 (R): 0.118 -0.012 1.770 1.141 0.915 -0.127 RESID 69 (M): -1.347 0.029 -0.563 -0.029 -0.112 0.132 RESID 70 (E): 5.522 -0.204 -1.097 0.073 -0.716 0.014 RESID 71 (L): 1.033 0.321 0.434 -0.272 -1.766 0.223 RESID 72 (I): 4.463 -0.454 1.567 0.768 1.211 0.292 RESID 73 (I): 8.337 ----- ----- ----- -1.227 0.746 RESID 74 (P): ----- -0.255 ----- 0.707 0.233 ----- RESID 75 (G): -0.694 ----- 0.261 0.062 ----- -0.139 RESID 76 (E): -1.991 ----- 1.122 1.390 ----- 0.098 RESID 77 (Q): -5.445 0.064 ----- -0.072 2.809 -0.143 RESID 78 (H): 2.591 ----- 1.243 0.310 ----- 0.765 RESID 79 (F): 3.066 ----- 0.707 -0.434 -0.505 1.554 RESID 80 (Y): 0.020 0.458 0.259 0.032 0.213 0.371 RESID 81 (M): 1.495 0.873 1.198 -0.316 1.742 0.251 RESID 82 (K): -0.715 ----- -0.404 1.220 -0.742 0.193 RESID 83 (A): 1.963 0.338 0.193 -0.386 0.754 0.294 RESID 84 (V): -4.169 0.883 0.315 -0.188 0.078 0.492 RESID 85 (N): -3.575 -0.221 ----- -0.334 -0.767 -0.362 RESID 86 (A): 0.241 -0.663 1.200 0.316 -0.564 0.014 RESID 87 (A): 3.766 0.083 1.995 0.383 -0.414 0.405 RESID 88 (E): 0.662 0.279 0.375 0.240 0.758 0.415 RESID 89 (R): -0.799 -0.302 -0.994 1.663 -0.490 0.094 RESID 90 (Q): -0.421 0.104 -0.704 -0.223 -0.753 -0.387 RESID 91 (R): -0.899 0.167 1.488 0.390 0.718 -0.672 RESID 92 (W): 0.296 -0.381 -1.055 1.669 -0.308 0.267 RESID 93 (L): 0.947 -0.054 1.159 0.934 1.330 0.587 RESID 94 (V): 0.031 0.122 0.920 -0.946 0.670 -0.393 RESID 95 (A): 2.571 0.109 0.025 0.280 0.453 -0.676 RESID 96 (L): -0.415 -0.021 -0.063 0.045 -0.013 0.601 RESID 97 (G): 2.680 ----- 1.278 0.461 ----- 0.154 RESID 98 (S): 1.828 -0.027 0.327 0.799 -0.186 -0.124 RESID 99 (S): 0.220 -0.209 -0.693 0.007 -0.042 0.229 RESID 100 (K): -2.636 -0.240 -0.698 1.060 0.152 -0.832 RESID 101 (A): 0.209 0.143 -0.613 -1.259 1.499 -0.565 RESID 102 (C): 2.365 -0.237 0.793 0.915 -0.825 -0.057 RESID 103 (L): 2.460 -0.148 0.144 1.743 0.328 0.171 RESID 104 (T): 2.323 -0.023 -1.193 -0.847 -0.431 -0.583 RESID 105 (D): 3.463 ----- 0.520 -0.317 -1.632 -0.121 RESID 106 (T): 2.190 -0.211 0.105 0.703 -1.139 -0.016 RESID 107 (R): 2.489 0.036 -0.153 0.358 1.533 -0.117 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 100 Average Difference: -0.445 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 96 Average Difference: -0.050 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 95 Average Difference: -0.261 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 102 Average Difference: -0.188 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 92 Average Difference: -0.261 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 100 Average Difference: -0.044 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 176.620 0.307 RESID 3 (L): N 122.440 122.440 116.970 5.470 RESID 3 (L): HA 4.309 4.309 4.670 -0.361 RESID 3 (L): C 177.798 177.798 177.386 0.412 RESID 3 (L): CA 55.500 55.500 54.739 0.761 RESID 3 (L): CB 42.110 42.110 42.424 -0.314 RESID 3 (L): H 8.461 8.461 7.830 0.631 RESID 4 (G): N 110.100 110.100 106.690 3.410 RESID 4 (G): C 173.722 173.722 174.327 -0.605 RESID 4 (G): CA 45.281 45.281 44.844 0.437 RESID 4 (G): H 8.362 8.362 7.405 0.957 RESID 5 (S): N 117.132 117.132 117.578 -0.446 RESID 5 (S): H 8.140 8.140 7.732 0.408 RESID 6 (P): HA 4.368 4.368 4.349 0.019 RESID 6 (P): C 176.615 176.615 175.828 0.787 RESID 6 (P): CA 63.559 63.559 64.060 -0.501 RESID 7 (E): N 120.183 120.183 120.827 -0.644 RESID 7 (E): HA 4.253 4.253 4.491 -0.238 RESID 7 (E): C 175.034 175.034 174.442 0.592 RESID 7 (E): CA 56.605 56.605 56.080 0.526 RESID 7 (E): CB 30.296 30.296 30.494 -0.198 RESID 7 (E): H 8.363 8.363 8.603 -0.240 RESID 8 (F): N 122.573 122.573 124.788 -2.215 RESID 8 (F): HA 5.174 5.174 5.699 -0.525 RESID 8 (F): C 174.747 174.747 173.659 1.088 RESID 8 (F): CA 56.975 56.975 57.145 -0.170 RESID 8 (F): CB 41.854 41.854 41.468 0.386 RESID 8 (F): H 7.862 7.862 8.186 -0.324 RESID 9 (M): N 127.566 127.566 128.048 -0.482 RESID 9 (M): HA 4.073 4.073 4.752 -0.679 RESID 9 (M): C 171.163 171.163 173.257 -2.094 RESID 9 (M): CA 54.666 54.666 53.697 0.969 RESID 9 (M): CB 34.935 34.935 35.876 -0.941 RESID 9 (M): H 7.824 7.824 8.299 -0.475 RESID 10 (E): N 118.934 118.934 125.292 -6.358 RESID 10 (E): HA 5.587 5.587 5.134 0.453 RESID 10 (E): C 174.834 174.834 175.298 -0.464 RESID 10 (E): CA 53.420 53.420 53.575 -0.155 RESID 10 (E): CB 32.552 32.552 32.801 -0.249 RESID 10 (E): H 7.673 7.673 8.318 -0.645 RESID 11 (G): N 108.503 108.503 107.151 1.352 RESID 11 (G): C 170.871 170.871 172.188 -1.317 RESID 11 (G): CA 45.112 45.112 44.101 1.011 RESID 11 (G): H 7.960 7.960 7.750 0.210 RESID 12 (V): N 119.772 119.772 120.382 -0.610 RESID 12 (V): HA 4.389 4.389 4.408 -0.019 RESID 12 (V): C 177.803 177.803 174.435 3.368 RESID 12 (V): CA 62.456 62.456 62.882 -0.426 RESID 12 (V): CB 33.166 33.166 32.933 0.233 RESID 12 (V): H 8.423 8.423 8.493 -0.070 RESID 13 (L): N 126.035 126.035 128.751 -2.716 RESID 13 (L): HA 4.358 4.358 4.749 -0.391 RESID 13 (L): C 175.356 175.356 174.989 0.367 RESID 13 (L): CA 54.191 54.191 53.248 0.944 RESID 13 (L): CB 46.411 46.411 44.708 1.703 RESID 13 (L): H 8.629 8.629 8.465 0.164 RESID 14 (Y): N 119.274 119.274 127.095 -7.821 RESID 14 (Y): HA 4.992 4.992 4.492 0.500 RESID 14 (Y): C 174.995 174.995 175.061 -0.066 RESID 14 (Y): CA 57.627 57.627 57.696 -0.069 RESID 14 (Y): CB 39.433 39.433 37.127 2.306 RESID 14 (Y): H 9.012 9.012 8.950 0.062 RESID 15 (K): N 124.274 124.274 124.162 0.112 RESID 15 (K): HA 5.468 5.468 4.626 0.842 RESID 15 (K): C 175.828 175.828 175.628 0.200 RESID 15 (K): CA 54.120 54.120 55.100 -0.980 RESID 15 (K): CB 37.214 37.214 33.601 3.613 RESID 15 (K): H 9.510 9.510 8.459 1.051 RESID 16 (W): N 129.372 129.372 129.641 -0.269 RESID 16 (W): HA 3.851 3.851 5.232 -1.381 RESID 16 (W): C 175.958 175.958 176.884 -0.926 RESID 16 (W): CA 57.958 57.958 56.823 1.135 RESID 16 (W): CB 29.329 29.329 30.475 -1.146 RESID 16 (W): H 8.297 8.297 8.421 -0.124 RESID 17 (T): N 121.104 121.104 119.349 1.755 RESID 17 (T): HA 4.097 4.097 3.883 0.214 RESID 17 (T): CA 61.412 61.412 64.668 -3.256 RESID 17 (T): CB 69.375 69.375 69.223 0.152 RESID 17 (T): H 6.741 6.741 8.543 -1.802 RESID 18 (N): N 115.691 115.691 114.350 1.341 RESID 18 (N): HA 4.002 4.002 4.649 -0.647 RESID 18 (N): CA 52.069 52.069 54.656 -2.587 RESID 18 (N): CB 39.292 39.292 39.621 -0.329 RESID 18 (N): H 7.343 7.343 7.139 0.204 RESID 19 (Y): N 115.718 115.718 118.295 -2.577 RESID 19 (Y): HA 4.268 4.268 4.426 -0.158 RESID 19 (Y): C 176.094 176.094 175.230 0.864 RESID 19 (Y): CA 60.745 60.745 58.866 1.879 RESID 19 (Y): CB 37.868 37.868 39.000 -1.132 RESID 19 (Y): H 8.291 8.291 7.919 0.372 RESID 20 (L): N 121.168 121.168 120.766 0.402 RESID 20 (L): HA 4.073 4.073 4.021 0.052 RESID 20 (L): C 178.735 178.735 178.009 0.726 RESID 20 (L): CA 56.961 56.961 56.959 0.002 RESID 20 (L): CB 41.913 41.913 41.923 -0.010 RESID 20 (L): H 7.831 7.831 7.970 -0.139 RESID 21 (T): N 108.546 108.546 107.742 0.804 RESID 21 (T): HA 4.139 4.139 4.134 0.005 RESID 21 (T): C 175.828 175.828 175.723 0.105 RESID 21 (T): CA 62.209 62.209 62.672 -0.463 RESID 21 (T): CB 69.227 69.227 69.820 -0.593 RESID 21 (T): H 7.654 7.654 7.946 -0.292 RESID 22 (G): N 110.186 110.186 110.572 -0.386 RESID 22 (G): C 175.116 175.116 172.805 2.311 RESID 22 (G): CA 46.127 46.127 45.061 1.066 RESID 22 (G): H 7.665 7.665 7.757 -0.092 RESID 23 (W): N 127.302 127.302 122.287 5.015 RESID 23 (W): C 176.536 176.536 174.646 1.890 RESID 23 (W): CA 57.055 57.055 55.312 1.743 RESID 23 (W): CB 29.802 29.802 32.275 -2.473 RESID 23 (W): H 8.811 8.811 7.696 1.115 RESID 24 (Q): N 122.955 122.955 121.200 1.755 RESID 24 (Q): HA 5.155 5.155 4.434 0.721 RESID 24 (Q): CA 52.347 52.347 53.047 -0.700 RESID 24 (Q): CB 31.409 31.409 31.652 -0.243 RESID 24 (Q): H 8.899 8.899 8.979 -0.080 RESID 25 (P): HA 4.171 4.171 4.678 -0.507 RESID 25 (P): C 176.873 176.873 176.263 0.610 RESID 25 (P): CA 62.919 62.919 62.383 0.535 RESID 25 (P): CB 31.421 31.421 31.086 0.335 RESID 26 (R): N 123.809 123.809 123.542 0.267 RESID 26 (R): C 173.109 173.109 175.874 -2.765 RESID 26 (R): CA 53.342 53.342 52.839 0.503 RESID 26 (R): CB 34.104 34.104 32.871 1.233 RESID 26 (R): H 9.011 9.011 8.076 0.935 RESID 27 (W): N 121.890 121.890 124.491 -2.601 RESID 27 (W): HA 5.053 5.053 4.762 0.291 RESID 27 (W): C 174.694 174.694 174.719 -0.025 RESID 27 (W): CA 56.241 56.241 57.722 -1.481 RESID 27 (W): CB 31.263 31.263 30.136 1.127 RESID 27 (W): H 8.351 8.351 8.564 -0.213 RESID 28 (F): N 128.791 128.791 127.947 0.844 RESID 28 (F): HA 5.357 5.357 5.328 0.029 RESID 28 (F): C 174.662 174.662 174.068 0.594 RESID 28 (F): CA 56.761 56.761 55.786 0.975 RESID 28 (F): CB 43.209 43.209 42.350 0.859 RESID 28 (F): H 9.003 9.003 8.204 0.799 RESID 29 (V): N 117.785 117.785 122.740 -4.955 RESID 29 (V): C 174.825 174.825 173.223 1.602 RESID 29 (V): CA 61.832 61.832 60.444 1.388 RESID 29 (V): CB 36.454 36.454 36.068 0.386 RESID 29 (V): H 9.036 9.036 8.541 0.495 RESID 30 (L): N 132.216 132.216 129.960 2.256 RESID 30 (L): HA 5.283 5.283 5.283 -0.000 RESID 30 (L): C 173.473 173.473 174.487 -1.014 RESID 30 (L): CA 53.255 53.255 53.349 -0.094 RESID 30 (L): CB 44.978 44.978 42.936 2.042 RESID 30 (L): H 9.531 9.531 9.294 0.237 RESID 31 (D): N 122.346 122.346 125.519 -3.173 RESID 31 (D): HA 5.122 5.122 5.481 -0.359 RESID 31 (D): C 177.018 177.018 176.028 0.990 RESID 31 (D): CA 53.744 53.744 53.672 0.072 RESID 31 (D): CB 43.967 43.967 44.359 -0.392 RESID 31 (D): H 8.488 8.488 9.157 -0.669 RESID 32 (N): N 125.904 125.904 120.295 5.609 RESID 32 (N): HA 4.389 4.389 4.497 -0.108 RESID 32 (N): CA 54.413 54.413 54.618 -0.205 RESID 32 (N): CB 37.862 37.862 36.915 0.947 RESID 32 (N): H 9.237 9.237 8.894 0.343 RESID 33 (G): N 102.880 102.880 101.965 0.915 RESID 33 (G): C 173.274 173.274 173.913 -0.639 RESID 33 (G): CA 45.947 45.947 45.349 0.598 RESID 33 (G): H 9.027 9.027 8.613 0.414 RESID 34 (I): N 122.650 122.650 121.942 0.708 RESID 34 (I): C 174.755 174.755 174.407 0.348 RESID 34 (I): CA 59.277 59.277 59.813 -0.536 RESID 34 (I): CB 39.293 39.293 39.049 0.244 RESID 34 (I): H 7.934 7.934 7.399 0.535 RESID 35 (L): N 132.274 132.274 128.640 3.634 RESID 35 (L): HA 5.430 5.430 4.857 0.573 RESID 35 (L): C 175.154 175.154 174.742 0.412 RESID 35 (L): CA 53.223 53.223 53.237 -0.014 RESID 35 (L): CB 44.557 44.557 43.790 0.767 RESID 35 (L): H 9.257 9.257 9.049 0.208 RESID 36 (S): N 123.850 123.850 122.254 1.596 RESID 36 (S): HA 5.377 5.377 4.525 0.852 RESID 36 (S): C 171.941 171.941 172.574 -0.633 RESID 36 (S): CA 57.378 57.378 56.728 0.650 RESID 36 (S): CB 66.081 66.081 65.269 0.812 RESID 36 (S): H 9.657 9.657 8.210 1.447 RESID 37 (Y): N 115.856 115.856 118.299 -2.443 RESID 37 (Y): HA 5.647 5.647 5.049 0.598 RESID 37 (Y): C 172.754 172.754 173.918 -1.164 RESID 37 (Y): CA 54.712 54.712 54.867 -0.155 RESID 37 (Y): CB 39.725 39.725 39.382 0.343 RESID 37 (Y): H 7.442 7.442 7.002 0.440 RESID 38 (Y): N 118.122 118.122 119.641 -1.519 RESID 38 (Y): C 175.765 175.765 175.634 0.131 RESID 38 (Y): CA 56.276 56.276 56.891 -0.615 RESID 38 (Y): CB 43.323 43.323 42.263 1.060 RESID 38 (Y): H 9.079 9.079 9.073 0.006 RESID 39 (D): N 122.199 122.199 119.412 2.787 RESID 39 (D): HA 4.605 4.605 4.571 0.034 RESID 39 (D): C 176.308 176.308 177.166 -0.858 RESID 39 (D): CA 58.335 58.335 56.425 1.910 RESID 39 (D): CB 40.474 40.474 41.769 -1.295 RESID 39 (D): H 9.455 9.455 9.628 -0.173 RESID 40 (S): N 107.524 107.524 110.086 -2.562 RESID 40 (S): HA 4.542 4.542 4.670 -0.128 RESID 40 (S): C 173.730 173.730 174.005 -0.275 RESID 40 (S): CA 57.306 57.306 56.994 0.312 RESID 40 (S): CB 65.573 65.573 63.633 1.940 RESID 40 (S): H 7.482 7.482 7.855 -0.373 RESID 41 (Q): N 123.420 123.420 120.507 2.913 RESID 41 (Q): HA 2.474 2.474 3.006 -0.532 RESID 41 (Q): C 177.036 177.036 175.449 1.587 RESID 41 (Q): CA 58.321 58.321 57.822 0.499 RESID 41 (Q): CB 27.164 27.164 28.253 -1.089 RESID 41 (Q): H 8.808 8.808 8.266 0.542 RESID 42 (D): N 116.813 116.813 117.692 -0.879 RESID 42 (D): HA 4.253 4.253 4.489 -0.236 RESID 42 (D): C 176.577 176.577 176.920 -0.343 RESID 42 (D): CA 55.803 55.803 54.892 0.910 RESID 42 (D): CB 40.541 40.541 40.716 -0.175 RESID 42 (D): H 7.736 7.736 7.969 -0.233 RESID 43 (D): N 117.372 117.372 119.961 -2.589 RESID 43 (D): C 177.159 177.159 177.964 -0.805 RESID 43 (D): CA 54.786 54.786 55.026 -0.240 RESID 43 (D): CB 42.605 42.605 41.493 1.111 RESID 43 (D): H 7.357 7.357 7.621 -0.264 RESID 44 (V): N 121.936 121.936 118.727 3.209 RESID 44 (V): HA 3.343 3.343 2.490 0.853 RESID 44 (V): C 178.207 178.207 176.462 1.745 RESID 44 (V): CA 65.373 65.373 65.202 0.171 RESID 44 (V): CB 31.107 31.107 31.384 -0.277 RESID 44 (V): H 7.038 7.038 7.454 -0.416 RESID 45 (C): N 115.418 115.418 114.713 0.705 RESID 45 (C): HA 4.417 4.417 4.114 0.303 RESID 45 (C): C 175.120 175.120 175.258 -0.138 RESID 45 (C): CA 59.226 59.226 61.344 -2.118 RESID 45 (C): CB 27.083 27.083 28.595 -1.512 RESID 45 (C): H 8.107 8.107 8.210 -0.103 RESID 46 (K): N 121.812 121.812 115.608 6.204 RESID 46 (K): HA 4.402 4.402 4.646 -0.244 RESID 46 (K): C 177.057 177.057 177.037 0.020 RESID 46 (K): CA 56.851 56.851 56.190 0.662 RESID 46 (K): CB 33.116 33.116 33.297 -0.181 RESID 46 (K): H 7.826 7.826 8.028 -0.202 RESID 47 (G): N 107.480 107.480 108.844 -1.364 RESID 47 (G): C 173.017 173.017 175.607 -2.590 RESID 47 (G): CA 44.270 44.270 46.071 -1.801 RESID 47 (G): H 7.727 7.727 7.741 -0.014 RESID 48 (S): N 116.349 116.349 118.524 -2.175 RESID 48 (S): HA 3.744 3.744 4.470 -0.726 RESID 48 (S): C 175.219 175.219 175.178 0.041 RESID 48 (S): CA 58.048 58.048 58.570 -0.522 RESID 48 (S): CB 63.828 63.828 63.768 0.060 RESID 48 (S): H 8.459 8.459 8.358 0.101 RESID 49 (K): N 121.212 121.212 117.953 3.259 RESID 49 (K): HA 4.139 4.139 3.992 0.147 RESID 49 (K): C 176.490 176.490 175.534 0.956 RESID 49 (K): CA 55.575 55.575 57.641 -2.066 RESID 49 (K): CB 32.202 32.202 30.766 1.436 RESID 49 (K): H 8.374 8.374 7.558 0.816 RESID 50 (G): N 106.064 106.064 105.311 0.753 RESID 50 (G): C 170.989 170.989 172.288 -1.299 RESID 50 (G): CA 45.094 45.094 45.080 0.014 RESID 50 (G): H 6.707 6.707 8.002 -1.295 RESID 51 (S): N 113.370 113.370 116.586 -3.216 RESID 51 (S): HA 5.353 5.353 4.423 0.930 RESID 51 (S): C 172.793 172.793 173.055 -0.262 RESID 51 (S): CA 57.684 57.684 56.309 1.375 RESID 51 (S): CB 65.904 65.904 65.781 0.123 RESID 51 (S): H 8.165 8.165 8.083 0.082 RESID 52 (I): N 123.543 123.543 123.042 0.501 RESID 52 (I): HA 4.203 4.203 4.068 0.135 RESID 52 (I): C 174.296 174.296 175.027 -0.731 RESID 52 (I): CA 60.232 60.232 60.570 -0.338 RESID 52 (I): CB 42.277 42.277 39.536 2.741 RESID 52 (I): H 9.291 9.291 8.822 0.469 RESID 53 (K): N 127.671 127.671 127.482 0.189 RESID 53 (K): HA 4.418 4.418 4.578 -0.160 RESID 53 (K): C 176.204 176.204 176.534 -0.330 RESID 53 (K): CA 56.273 56.273 55.344 0.928 RESID 53 (K): CB 32.239 32.239 32.092 0.147 RESID 53 (K): H 8.442 8.442 8.678 -0.236 RESID 54 (M): N 124.264 124.264 121.211 3.053 RESID 54 (M): HA 4.565 4.565 4.501 0.064 RESID 54 (M): C 178.812 178.812 177.986 0.826 RESID 54 (M): CA 55.632 55.632 56.926 -1.294 RESID 54 (M): H 8.156 8.156 7.980 0.176 RESID 55 (A): N 119.401 119.401 122.676 -3.275 RESID 55 (A): HA 4.138 4.138 4.072 0.066 RESID 55 (A): C 178.775 178.775 178.064 0.711 RESID 55 (A): CA 55.027 55.027 54.890 0.137 RESID 55 (A): CB 19.320 19.320 18.566 0.754 RESID 55 (A): H 8.816 8.816 7.890 0.926 RESID 56 (V): N 106.427 106.427 111.667 -5.240 RESID 56 (V): HA 4.558 4.558 4.556 0.002 RESID 56 (V): C 175.044 175.044 175.666 -0.622 RESID 56 (V): CA 60.196 60.196 62.676 -2.480 RESID 56 (V): CB 31.832 31.832 32.849 -1.017 RESID 56 (V): H 7.126 7.126 7.417 -0.291 RESID 57 (C): N 120.020 120.020 118.083 1.937 RESID 57 (C): C 173.804 173.804 173.346 0.458 RESID 57 (C): CA 58.190 58.190 57.871 0.319 RESID 57 (C): CB 30.086 30.086 30.305 -0.219 RESID 57 (C): H 7.407 7.407 7.315 0.092 RESID 58 (E): N 124.517 124.517 119.556 4.961 RESID 58 (E): C 175.057 175.057 174.655 0.402 RESID 58 (E): CA 54.953 54.953 54.335 0.618 RESID 58 (E): CB 31.854 31.854 32.939 -1.085 RESID 58 (E): H 8.802 8.802 8.352 0.450 RESID 59 (I): N 124.328 124.328 122.045 2.283 RESID 59 (I): HA 4.616 4.616 4.568 0.048 RESID 59 (I): C 175.506 175.506 175.072 0.434 RESID 59 (I): CA 60.684 60.684 60.190 0.494 RESID 59 (I): CB 39.690 39.690 39.591 0.099 RESID 59 (I): H 8.698 8.698 8.573 0.125 RESID 60 (K): N 128.368 128.368 129.942 -1.574 RESID 60 (K): C 175.590 175.590 175.209 0.381 RESID 60 (K): CA 54.620 54.620 55.349 -0.729 RESID 60 (K): CB 34.844 34.844 32.641 2.203 RESID 60 (K): H 9.193 9.193 8.227 0.966 RESID 61 (V): N 125.010 125.010 120.560 4.450 RESID 61 (V): HA 4.002 4.002 4.490 -0.488 RESID 61 (V): C 175.339 175.339 174.839 0.500 RESID 61 (V): CA 62.356 62.356 59.944 2.412 RESID 61 (V): CB 33.123 33.123 32.019 1.104 RESID 61 (V): H 8.793 8.793 8.111 0.682 RESID 62 (H): N 128.494 128.494 126.908 1.586 RESID 62 (H): HA 4.323 4.323 4.543 -0.220 RESID 62 (H): CA 58.696 58.696 55.489 3.207 RESID 62 (H): CB 32.870 32.870 29.955 2.915 RESID 62 (H): H 7.462 7.462 8.520 -1.058 RESID 63 (S): HA 4.217 4.217 4.185 0.032 RESID 63 (S): CA 60.341 60.341 59.117 1.224 RESID 63 (S): CB 63.582 63.582 63.226 0.356 RESID 64 (A): HA 4.567 4.567 4.413 0.154 RESID 64 (A): C 176.765 176.765 176.134 0.631 RESID 64 (A): CA 53.098 53.098 52.167 0.931 RESID 64 (A): CB 20.953 20.953 19.739 1.214 RESID 65 (D): N 121.526 121.526 118.914 2.612 RESID 65 (D): C 176.373 176.373 174.076 2.297 RESID 65 (D): CB 40.931 40.931 42.700 -1.769 RESID 65 (D): H 8.969 8.969 8.208 0.761 RESID 66 (N): N 122.414 122.414 117.276 5.138 RESID 66 (N): HA 4.534 4.534 4.772 -0.238 RESID 66 (N): C 174.154 174.154 174.797 -0.643 RESID 66 (N): CA 54.138 54.138 53.459 0.679 RESID 66 (N): CB 37.392 37.392 39.472 -2.080 RESID 66 (N): H 8.407 8.407 8.429 -0.022 RESID 67 (T): N 104.908 104.908 106.912 -2.004 RESID 67 (T): HA 4.240 4.240 3.869 0.371 RESID 67 (T): C 175.932 175.932 173.235 2.697 RESID 67 (T): CA 62.196 62.196 63.414 -1.218 RESID 67 (T): CB 69.977 69.977 67.509 2.468 RESID 67 (T): H 8.368 8.368 8.719 -0.351 RESID 68 (R): N 122.715 122.715 118.375 4.340 RESID 68 (R): HA 5.055 5.055 4.851 0.204 RESID 68 (R): C 176.355 176.355 175.215 1.140 RESID 68 (R): CA 56.412 56.412 54.537 1.875 RESID 68 (R): CB 34.378 34.378 32.831 1.546 RESID 68 (R): H 7.541 7.541 7.831 -0.290 RESID 69 (M): N 120.293 120.293 116.624 3.669 RESID 69 (M): HA 5.025 5.025 4.997 0.028 RESID 69 (M): C 172.526 172.526 173.258 -0.732 RESID 69 (M): CA 55.311 55.311 55.257 0.054 RESID 69 (M): CB 37.154 37.154 36.090 1.064 RESID 69 (M): H 9.035 9.035 8.172 0.863 RESID 70 (E): N 121.814 121.814 117.550 4.264 RESID 70 (E): HA 5.398 5.398 5.548 -0.150 RESID 70 (E): C 173.671 173.671 174.986 -1.315 RESID 70 (E): CA 54.472 54.472 54.415 0.057 RESID 70 (E): CB 33.851 33.851 34.343 -0.492 RESID 70 (E): H 9.045 9.045 8.004 1.041 RESID 71 (L): N 123.399 123.399 122.278 1.121 RESID 71 (L): HA 5.177 5.177 4.774 0.403 RESID 71 (L): C 175.506 175.506 174.888 0.618 RESID 71 (L): CA 53.288 53.288 53.875 -0.587 RESID 71 (L): CB 43.749 43.749 45.910 -2.161 RESID 71 (L): H 8.695 8.695 8.819 -0.124 RESID 72 (I): N 124.314 124.314 119.945 4.369 RESID 72 (I): HA 4.253 4.253 4.692 -0.439 RESID 72 (I): C 175.469 175.469 173.897 1.572 RESID 72 (I): CA 60.828 60.828 60.017 0.811 RESID 72 (I): CB 39.898 39.898 38.841 1.057 RESID 72 (I): H 8.978 8.978 9.005 -0.027 RESID 73 (I): N 129.140 129.140 121.107 8.033 RESID 73 (I): CB 40.058 40.058 41.149 -1.091 RESID 73 (I): H 8.625 8.625 7.750 0.875 RESID 74 (P): HA 4.228 4.228 4.313 -0.085 RESID 74 (P): CA 64.456 64.456 65.312 -0.856 RESID 74 (P): CB 31.773 31.773 31.791 -0.018 RESID 75 (G): N 112.573 112.573 104.374 8.199 RESID 75 (G): C 174.005 174.005 173.935 0.070 RESID 75 (G): CA 45.558 45.558 45.564 -0.006 RESID 75 (G): H 8.703 8.703 8.664 0.039 RESID 76 (E): N 119.016 119.016 117.601 1.415 RESID 76 (E): C 175.916 175.916 174.721 1.195 RESID 76 (E): CA 56.271 56.271 55.868 0.403 RESID 76 (E): H 8.197 8.197 7.652 0.545 RESID 77 (Q): N 118.255 118.255 124.096 -5.841 RESID 77 (Q): HA 4.525 4.525 4.590 -0.065 RESID 77 (Q): CA 55.704 55.704 55.861 -0.157 RESID 77 (Q): CB 30.981 30.981 28.391 2.590 RESID 77 (Q): H 8.285 8.285 8.594 -0.309 RESID 78 (H): N 121.575 121.575 119.697 1.878 RESID 78 (H): C 173.839 173.839 172.846 0.993 RESID 78 (H): CA 55.485 55.485 55.468 0.017 RESID 78 (H): H 8.560 8.560 8.093 0.467 RESID 79 (F): N 125.005 125.005 122.636 2.369 RESID 79 (F): C 174.351 174.351 173.473 0.878 RESID 79 (F): CA 56.285 56.285 57.259 -0.974 RESID 79 (F): CB 40.770 40.770 41.195 -0.425 RESID 79 (F): H 9.087 9.087 7.803 1.284 RESID 80 (Y): N 124.361 124.361 124.213 0.148 RESID 80 (Y): HA 5.177 5.177 5.088 0.089 RESID 80 (Y): C 175.253 175.253 175.354 -0.101 RESID 80 (Y): CA 56.763 56.763 57.207 -0.444 RESID 80 (Y): CB 39.769 39.769 40.723 -0.954 RESID 80 (Y): H 8.866 8.866 8.811 0.055 RESID 81 (M): N 120.306 120.306 117.851 2.455 RESID 81 (M): HA 5.953 5.953 5.222 0.731 RESID 81 (M): C 175.038 175.038 173.744 1.294 RESID 81 (M): CA 54.451 54.451 54.889 -0.438 RESID 81 (M): CB 38.697 38.697 37.161 1.536 RESID 81 (M): H 8.836 8.836 9.014 -0.178 RESID 82 (K): N 121.222 121.222 121.136 0.086 RESID 82 (K): C 174.355 174.355 174.710 -0.355 RESID 82 (K): CA 55.350 55.350 54.316 1.034 RESID 82 (K): CB 36.179 36.179 36.635 -0.456 RESID 82 (K): H 9.098 9.098 8.885 0.213 RESID 83 (A): N 126.680 126.680 125.366 1.314 RESID 83 (A): HA 4.760 4.760 4.391 0.369 RESID 83 (A): C 177.120 177.120 177.746 -0.626 RESID 83 (A): CA 49.943 49.943 51.088 -1.145 RESID 83 (A): CB 21.326 21.326 20.303 1.023 RESID 83 (A): H 8.732 8.732 8.375 0.357 RESID 84 (V): N 115.360 115.360 121.051 -5.691 RESID 84 (V): HA 3.815 3.815 3.616 0.199 RESID 84 (V): C 175.637 175.637 175.664 -0.027 RESID 84 (V): CA 64.889 64.889 65.362 -0.473 RESID 84 (V): CB 32.025 32.025 32.109 -0.084 RESID 84 (V): H 9.088 9.088 9.005 0.083 RESID 85 (N): N 109.626 109.626 113.222 -3.596 RESID 85 (N): HA 4.445 4.445 4.805 -0.360 RESID 85 (N): CA 52.228 52.228 52.282 -0.054 RESID 85 (N): CB 39.666 39.666 41.043 -1.377 RESID 85 (N): H 7.255 7.255 7.796 -0.541 RESID 86 (A): N 122.120 122.120 122.592 -0.472 RESID 86 (A): HA 4.174 4.174 4.371 -0.197 RESID 86 (A): C 180.174 180.174 178.802 1.372 RESID 86 (A): CA 55.112 55.112 54.951 0.161 RESID 86 (A): CB 18.729 18.729 18.677 0.052 RESID 86 (A): H 8.640 8.640 8.568 0.073 RESID 87 (A): N 124.182 124.182 121.006 3.176 RESID 87 (A): HA 4.181 4.181 4.275 -0.094 RESID 87 (A): C 181.170 181.170 179.223 1.947 RESID 87 (A): CA 55.166 55.166 54.390 0.776 RESID 87 (A): CB 17.654 17.654 18.024 -0.370 RESID 87 (A): H 8.360 8.360 8.523 -0.163 RESID 88 (E): N 119.969 119.969 120.018 -0.049 RESID 88 (E): HA 4.238 4.238 4.031 0.207 RESID 88 (E): C 178.862 178.862 178.814 0.048 RESID 88 (E): CA 59.248 59.248 59.347 -0.099 RESID 88 (E): CB 29.937 29.937 29.108 0.829 RESID 88 (E): H 8.720 8.720 8.694 0.026 RESID 89 (R): N 119.258 119.258 120.481 -1.223 RESID 89 (R): HA 3.759 3.759 4.122 -0.363 RESID 89 (R): C 177.540 177.540 178.678 -1.138 RESID 89 (R): CA 61.154 61.154 59.587 1.567 RESID 89 (R): CB 29.703 29.703 30.100 -0.397 RESID 89 (R): H 7.908 7.908 7.833 0.075 RESID 90 (Q): N 118.561 118.561 118.374 0.187 RESID 90 (Q): HA 4.009 4.009 4.022 -0.013 RESID 90 (Q): C 177.400 177.400 178.222 -0.822 RESID 90 (Q): CA 59.104 59.104 59.169 -0.065 RESID 90 (Q): CB 27.780 27.780 28.380 -0.600 RESID 90 (Q): H 8.030 8.030 8.148 -0.118 RESID 91 (R): N 118.108 118.108 119.036 -0.928 RESID 91 (R): HA 3.938 3.938 3.809 0.129 RESID 91 (R): C 179.997 179.997 178.775 1.222 RESID 91 (R): CA 59.787 59.787 59.336 0.451 RESID 91 (R): CB 30.409 30.409 29.755 0.654 RESID 91 (R): H 7.673 7.673 8.383 -0.710 RESID 92 (W): N 119.458 119.458 119.017 0.441 RESID 92 (W): HA 4.093 4.093 4.372 -0.279 RESID 92 (W): C 178.123 178.123 178.722 -0.599 RESID 92 (W): CA 61.653 61.653 60.417 1.236 RESID 92 (W): CB 28.981 28.981 29.340 -0.359 RESID 92 (W): H 7.863 7.863 7.719 0.144 RESID 93 (L): N 120.008 120.008 119.208 0.800 RESID 93 (L): HA 3.957 3.957 3.979 -0.022 RESID 93 (L): C 180.904 180.904 179.836 1.068 RESID 93 (L): CA 58.720 58.720 58.012 0.708 RESID 93 (L): CB 41.501 41.501 40.413 1.088 RESID 93 (L): H 8.974 8.974 8.434 0.540 RESID 94 (V): N 120.390 120.390 119.874 0.516 RESID 94 (V): HA 3.661 3.661 3.598 0.063 RESID 94 (V): C 178.715 178.715 177.186 1.529 RESID 94 (V): CA 66.320 66.320 66.890 -0.570 RESID 94 (V): CB 31.862 31.862 31.433 0.429 RESID 94 (V): H 8.189 8.189 8.654 -0.465 RESID 95 (A): N 123.931 123.931 120.164 3.767 RESID 95 (A): HA 4.090 4.090 4.140 -0.050 RESID 95 (A): C 180.143 180.143 179.513 0.630 RESID 95 (A): CA 55.408 55.408 54.513 0.895 RESID 95 (A): CB 18.829 18.829 19.257 -0.428 RESID 95 (A): H 7.281 7.281 7.421 -0.140 RESID 96 (L): N 118.121 118.121 118.563 -0.442 RESID 96 (L): HA 3.984 3.984 3.938 0.046 RESID 96 (L): C 179.370 179.370 179.525 -0.155 RESID 96 (L): CA 57.757 57.757 57.781 -0.024 RESID 96 (L): CB 41.838 41.838 41.820 0.018 RESID 96 (L): H 9.338 9.338 8.804 0.534 RESID 97 (G): N 105.829 105.829 102.329 3.500 RESID 97 (G): C 176.391 176.391 175.536 0.855 RESID 97 (G): CA 46.627 46.627 45.845 0.782 RESID 97 (G): H 8.228 8.228 8.132 0.096 RESID 98 (S): N 117.592 117.592 117.523 0.069 RESID 98 (S): HA 4.353 4.353 4.240 0.113 RESID 98 (S): C 176.016 176.016 175.864 0.152 RESID 98 (S): CA 60.876 60.876 61.512 -0.636 RESID 98 (S): CB 63.110 63.110 63.084 0.026 RESID 98 (S): H 7.991 7.991 7.443 0.548 RESID 99 (S): N 116.943 116.943 114.613 2.330 RESID 99 (S): HA 4.334 4.334 4.421 -0.087 RESID 99 (S): C 175.349 175.349 175.619 -0.270 RESID 99 (S): CA 60.584 60.584 60.839 -0.255 RESID 99 (S): CB 63.867 63.867 63.637 0.230 RESID 99 (S): H 7.966 7.966 7.619 0.347 RESID 100 (K): N 119.689 119.689 120.426 -0.737 RESID 100 (K): HA 4.063 4.063 4.382 -0.319 RESID 100 (K): C 176.818 176.818 178.041 -1.223 RESID 100 (K): CA 57.839 57.839 55.861 1.978 RESID 100 (K): CB 32.238 32.238 32.259 -0.021 RESID 100 (K): H 7.708 7.708 7.536 0.172 RESID 101 (A): N 122.140 122.140 124.369 -2.229 RESID 101 (A): HA 4.291 4.291 4.052 0.239 RESID 101 (A): C 177.833 177.833 178.505 -0.672 RESID 101 (A): CA 53.194 53.194 54.938 -1.744 RESID 101 (A): CB 19.071 19.071 18.430 0.641 RESID 101 (A): H 7.826 7.826 8.147 -0.321 RESID 102 (C): N 117.529 117.529 115.141 2.388 RESID 102 (C): HA 4.454 4.454 4.694 -0.240 RESID 102 (C): C 174.839 174.839 174.591 0.248 RESID 102 (C): CA 59.257 59.257 58.315 0.942 RESID 102 (C): CB 27.686 27.686 27.358 0.328 RESID 102 (C): H 7.997 7.997 7.843 0.154 RESID 103 (L): N 124.244 124.244 122.003 2.241 RESID 103 (L): HA 4.475 4.475 4.399 0.076 RESID 103 (L): C 177.470 177.470 177.683 -0.213 RESID 103 (L): CA 55.411 55.411 55.329 0.082 RESID 103 (L): CB 42.307 42.307 43.158 -0.851 RESID 103 (L): H 8.201 8.201 7.904 0.297 RESID 104 (T): N 114.544 114.544 109.427 5.117 RESID 104 (T): HA 4.359 4.359 4.194 0.165 RESID 104 (T): C 174.069 174.069 173.966 0.103 RESID 104 (T): CA 61.954 61.954 63.327 -1.373 RESID 104 (T): CB 69.880 69.880 67.972 1.909 RESID 104 (T): H 8.084 8.084 8.253 -0.169 RESID 105 (D): N 123.310 123.310 120.455 2.855 RESID 105 (D): C 176.348 176.348 177.028 -0.680 RESID 105 (D): CA 54.445 54.445 55.227 -0.783 RESID 105 (D): CB 41.245 41.245 41.264 -0.019 RESID 105 (D): H 8.340 8.340 8.488 -0.148 RESID 106 (T): N 115.066 115.066 112.127 2.939 RESID 106 (T): HA 4.329 4.329 4.267 0.062 RESID 106 (T): C 174.532 174.532 175.137 -0.605 RESID 106 (T): CA 62.010 62.010 63.371 -1.361 RESID 106 (T): CB 69.646 69.646 69.425 0.221 RESID 106 (T): H 8.127 8.127 8.225 -0.098 RESID 107 (R): N 124.233 124.233 122.621 1.612 RESID 107 (R): HA 4.419 4.419 4.745 -0.326 RESID 107 (R): C 175.750 175.750 175.284 0.466 RESID 107 (R): CA 56.332 56.332 55.133 1.199 RESID 107 (R): CB 30.732 30.732 30.194 0.538 RESID 107 (R): H 8.358 8.358 8.270 0.088 N HA C CA CB H RESID 3 (L): 5.470 -0.361 0.412 0.761 -0.314 0.631 RESID 4 (G): 3.410 ----- -0.605 0.437 ----- 0.957 RESID 5 (S): -0.446 ----- ----- ----- ----- 0.408 RESID 6 (P): ----- 0.019 0.787 -0.501 ----- ----- RESID 7 (E): -0.644 -0.238 0.592 0.526 -0.198 -0.240 RESID 8 (F): -2.215 -0.525 1.088 -0.170 0.386 -0.324 RESID 9 (M): -0.482 -0.679 -2.094 0.969 -0.941 -0.475 RESID 10 (E): -6.358 0.453 -0.464 -0.155 -0.249 -0.645 RESID 11 (G): 1.352 ----- -1.317 1.011 ----- 0.210 RESID 12 (V): -0.610 -0.019 3.368 -0.426 0.233 -0.070 RESID 13 (L): -2.716 -0.391 0.367 0.944 1.703 0.164 RESID 14 (Y): -7.821 0.500 -0.066 -0.069 2.306 0.062 RESID 15 (K): 0.112 0.842 0.200 -0.980 3.613 1.051 RESID 16 (W): -0.269 -1.381 -0.926 1.135 -1.146 -0.124 RESID 17 (T): 1.755 0.214 ----- -3.256 0.152 -1.802 RESID 18 (N): 1.341 -0.647 ----- -2.587 -0.329 0.204 RESID 19 (Y): -2.577 -0.158 0.864 1.879 -1.132 0.372 RESID 20 (L): 0.402 0.052 0.726 0.002 -0.010 -0.139 RESID 21 (T): 0.804 0.005 0.105 -0.463 -0.593 -0.292 RESID 22 (G): -0.386 ----- 2.311 1.066 ----- -0.092 RESID 23 (W): 5.015 ----- 1.890 1.743 -2.473 1.115 RESID 24 (Q): 1.755 0.721 ----- -0.700 -0.243 -0.080 RESID 25 (P): ----- -0.507 0.610 0.535 0.335 ----- RESID 26 (R): 0.267 ----- -2.765 0.503 1.233 0.935 RESID 27 (W): -2.601 0.291 -0.025 -1.481 1.127 -0.213 RESID 28 (F): 0.844 0.029 0.594 0.975 0.859 0.799 RESID 29 (V): -4.955 ----- 1.602 1.388 0.386 0.495 RESID 30 (L): 2.256 -0.000 -1.014 -0.094 2.042 0.237 RESID 31 (D): -3.173 -0.359 0.990 0.072 -0.392 -0.669 RESID 32 (N): 5.609 -0.108 ----- -0.205 0.947 0.343 RESID 33 (G): 0.915 ----- -0.639 0.598 ----- 0.414 RESID 34 (I): 0.708 ----- 0.348 -0.536 0.244 0.535 RESID 35 (L): 3.634 0.573 0.412 -0.014 0.767 0.208 RESID 36 (S): 1.596 0.852 -0.633 0.650 0.812 1.447 RESID 37 (Y): -2.443 0.598 -1.164 -0.155 0.343 0.440 RESID 38 (Y): -1.519 ----- 0.131 -0.615 1.060 0.006 RESID 39 (D): 2.787 0.034 -0.858 1.910 -1.295 -0.173 RESID 40 (S): -2.562 -0.128 -0.275 0.312 1.940 -0.373 RESID 41 (Q): 2.913 -0.532 1.587 0.499 -1.089 0.542 RESID 42 (D): -0.879 -0.236 -0.343 0.910 -0.175 -0.233 RESID 43 (D): -2.589 ----- -0.805 -0.240 1.111 -0.264 RESID 44 (V): 3.209 0.853 1.745 0.171 -0.277 -0.416 RESID 45 (C): 0.705 0.303 -0.138 -2.118 -1.512 -0.103 RESID 46 (K): 6.204 -0.244 0.020 0.662 -0.181 -0.202 RESID 47 (G): -1.364 ----- -2.590 -1.801 ----- -0.014 RESID 48 (S): -2.175 -0.726 0.041 -0.522 0.060 0.101 RESID 49 (K): 3.259 0.147 0.956 -2.066 1.436 0.816 RESID 50 (G): 0.753 ----- -1.299 0.014 ----- -1.295 RESID 51 (S): -3.216 0.930 -0.262 1.375 0.123 0.082 RESID 52 (I): 0.501 0.135 -0.731 -0.338 2.741 0.469 RESID 53 (K): 0.189 -0.160 -0.330 0.928 0.147 -0.236 RESID 54 (M): 3.053 0.064 0.826 -1.294 ----- 0.176 RESID 55 (A): -3.275 0.066 0.711 0.137 0.754 0.926 RESID 56 (V): -5.240 0.002 -0.622 -2.480 -1.017 -0.291 RESID 57 (C): 1.937 ----- 0.458 0.319 -0.219 0.092 RESID 58 (E): 4.961 ----- 0.402 0.618 -1.085 0.450 RESID 59 (I): 2.283 0.048 0.434 0.494 0.099 0.125 RESID 60 (K): -1.574 ----- 0.381 -0.729 2.203 0.966 RESID 61 (V): 4.450 -0.488 0.500 2.412 1.104 0.682 RESID 62 (H): 1.586 -0.220 ----- 3.207 2.915 -1.058 RESID 63 (S): ----- 0.032 ----- 1.224 0.356 ----- RESID 64 (A): ----- 0.154 0.631 0.931 1.214 ----- RESID 65 (D): 2.612 ----- 2.297 ----- -1.769 0.761 RESID 66 (N): 5.138 -0.238 -0.643 0.679 -2.080 -0.022 RESID 67 (T): -2.004 0.371 2.697 -1.218 2.468 -0.351 RESID 68 (R): 4.340 0.204 1.140 1.875 1.546 -0.290 RESID 69 (M): 3.669 0.028 -0.732 0.054 1.064 0.863 RESID 70 (E): 4.264 -0.150 -1.315 0.057 -0.492 1.041 RESID 71 (L): 1.121 0.403 0.618 -0.587 -2.161 -0.124 RESID 72 (I): 4.369 -0.439 1.572 0.811 1.057 -0.027 RESID 73 (I): 8.033 ----- ----- ----- -1.091 0.875 RESID 74 (P): ----- -0.085 ----- -0.856 -0.018 ----- RESID 75 (G): 8.199 ----- 0.070 -0.006 ----- 0.039 RESID 76 (E): 1.415 ----- 1.195 0.403 ----- 0.545 RESID 77 (Q): -5.841 -0.065 ----- -0.157 2.590 -0.309 RESID 78 (H): 1.878 ----- 0.993 0.017 ----- 0.467 RESID 79 (F): 2.369 ----- 0.878 -0.974 -0.425 1.284 RESID 80 (Y): 0.148 0.089 -0.101 -0.444 -0.954 0.055 RESID 81 (M): 2.455 0.731 1.294 -0.438 1.536 -0.178 RESID 82 (K): 0.086 ----- -0.355 1.034 -0.456 0.213 RESID 83 (A): 1.314 0.369 -0.626 -1.145 1.023 0.357 RESID 84 (V): -5.691 0.199 -0.027 -0.473 -0.084 0.083 RESID 85 (N): -3.596 -0.360 ----- -0.054 -1.377 -0.541 RESID 86 (A): -0.472 -0.197 1.372 0.161 0.052 0.073 RESID 87 (A): 3.176 -0.094 1.947 0.776 -0.370 -0.163 RESID 88 (E): -0.049 0.207 0.048 -0.099 0.829 0.026 RESID 89 (R): -1.223 -0.363 -1.138 1.567 -0.397 0.075 RESID 90 (Q): 0.187 -0.013 -0.822 -0.065 -0.600 -0.118 RESID 91 (R): -0.928 0.129 1.222 0.451 0.654 -0.710 RESID 92 (W): 0.441 -0.279 -0.599 1.236 -0.359 0.144 RESID 93 (L): 0.800 -0.022 1.068 0.708 1.088 0.540 RESID 94 (V): 0.516 0.063 1.529 -0.570 0.429 -0.465 RESID 95 (A): 3.767 -0.050 0.630 0.895 -0.428 -0.140 RESID 96 (L): -0.442 0.046 -0.155 -0.024 0.018 0.534 RESID 97 (G): 3.500 ----- 0.855 0.782 ----- 0.096 RESID 98 (S): 0.069 0.113 0.152 -0.636 0.026 0.548 RESID 99 (S): 2.330 -0.087 -0.270 -0.255 0.230 0.347 RESID 100 (K): -0.737 -0.319 -1.223 1.978 -0.021 0.172 RESID 101 (A): -2.229 0.239 -0.672 -1.744 0.641 -0.321 RESID 102 (C): 2.388 -0.240 0.248 0.942 0.328 0.154 RESID 103 (L): 2.241 0.076 -0.213 0.082 -0.851 0.297 RESID 104 (T): 5.117 0.165 0.103 -1.373 1.909 -0.169 RESID 105 (D): 2.855 ----- -0.680 -0.783 -0.019 -0.148 RESID 106 (T): 2.939 0.062 -0.605 -1.361 0.221 -0.098 RESID 107 (R): 1.612 -0.326 0.466 1.199 0.538 0.088 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 100 Average Difference: -0.741 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 96 Average Difference: -0.020 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 95 Average Difference: -0.196 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 102 Average Difference: -0.096 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 92 Average Difference: -0.263 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 100 Average Difference: -0.121 +/- 0.527 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 176.294 0.633 RESID 3 (L): N 122.440 122.440 120.234 2.206 RESID 3 (L): HA 4.309 4.309 4.340 -0.031 RESID 3 (L): C 177.798 177.798 177.280 0.518 RESID 3 (L): CA 55.500 55.500 54.565 0.935 RESID 3 (L): CB 42.110 42.110 41.109 1.001 RESID 3 (L): H 8.461 8.461 7.816 0.645 RESID 4 (G): N 110.100 110.100 115.020 -4.920 RESID 4 (G): C 173.722 173.722 174.777 -1.055 RESID 4 (G): CA 45.281 45.281 45.702 -0.421 RESID 4 (G): H 8.362 8.362 8.074 0.288 RESID 5 (S): N 117.132 117.132 117.873 -0.741 RESID 5 (S): H 8.140 8.140 8.251 -0.111 RESID 6 (P): HA 4.368 4.368 4.896 -0.528 RESID 6 (P): C 176.615 176.615 176.139 0.476 RESID 6 (P): CA 63.559 63.559 61.889 1.670 RESID 7 (E): N 120.183 120.183 125.553 -5.370 RESID 7 (E): HA 4.253 4.253 4.581 -0.328 RESID 7 (E): C 175.034 175.034 174.374 0.660 RESID 7 (E): CA 56.605 56.605 55.078 1.527 RESID 7 (E): CB 30.296 30.296 32.520 -2.224 RESID 7 (E): H 8.363 8.363 8.113 0.250 RESID 8 (F): N 122.573 122.573 123.581 -1.008 RESID 8 (F): HA 5.174 5.174 5.412 -0.238 RESID 8 (F): C 174.747 174.747 173.759 0.988 RESID 8 (F): CA 56.975 56.975 57.062 -0.087 RESID 8 (F): CB 41.854 41.854 41.558 0.296 RESID 8 (F): H 7.862 7.862 8.422 -0.560 RESID 9 (M): N 127.566 127.566 126.881 0.685 RESID 9 (M): HA 4.073 4.073 4.653 -0.580 RESID 9 (M): C 171.163 171.163 173.038 -1.875 RESID 9 (M): CA 54.666 54.666 53.624 1.042 RESID 9 (M): CB 34.935 34.935 35.547 -0.612 RESID 9 (M): H 7.824 7.824 7.958 -0.134 RESID 10 (E): N 118.934 118.934 122.929 -3.995 RESID 10 (E): HA 5.587 5.587 5.166 0.421 RESID 10 (E): C 174.834 174.834 175.308 -0.474 RESID 10 (E): CA 53.420 53.420 53.714 -0.294 RESID 10 (E): CB 32.552 32.552 33.101 -0.549 RESID 10 (E): H 7.673 7.673 8.201 -0.528 RESID 11 (G): N 108.503 108.503 108.785 -0.282 RESID 11 (G): C 170.871 170.871 172.484 -1.613 RESID 11 (G): CA 45.112 45.112 44.786 0.326 RESID 11 (G): H 7.960 7.960 8.474 -0.514 RESID 12 (V): N 119.772 119.772 120.563 -0.791 RESID 12 (V): HA 4.389 4.389 4.237 0.152 RESID 12 (V): C 177.803 177.803 173.972 3.831 RESID 12 (V): CA 62.456 62.456 62.981 -0.525 RESID 12 (V): CB 33.166 33.166 32.222 0.944 RESID 12 (V): H 8.423 8.423 8.435 -0.012 RESID 13 (L): N 126.035 126.035 128.753 -2.718 RESID 13 (L): HA 4.358 4.358 4.602 -0.244 RESID 13 (L): C 175.356 175.356 175.181 0.175 RESID 13 (L): CA 54.191 54.191 52.842 1.349 RESID 13 (L): CB 46.411 46.411 44.118 2.293 RESID 13 (L): H 8.629 8.629 8.702 -0.073 RESID 14 (Y): N 119.274 119.274 127.973 -8.699 RESID 14 (Y): HA 4.992 4.992 4.616 0.376 RESID 14 (Y): C 174.995 174.995 175.405 -0.410 RESID 14 (Y): CA 57.627 57.627 57.821 -0.194 RESID 14 (Y): CB 39.433 39.433 37.135 2.298 RESID 14 (Y): H 9.012 9.012 9.287 -0.275 RESID 15 (K): N 124.274 124.274 123.178 1.096 RESID 15 (K): HA 5.468 5.468 4.736 0.732 RESID 15 (K): C 175.828 175.828 175.488 0.340 RESID 15 (K): CA 54.120 54.120 54.215 -0.095 RESID 15 (K): CB 37.214 37.214 34.326 2.888 RESID 15 (K): H 9.510 9.510 8.721 0.789 RESID 16 (W): N 129.372 129.372 125.200 4.172 RESID 16 (W): HA 3.851 3.851 4.656 -0.805 RESID 16 (W): C 175.958 175.958 175.896 0.062 RESID 16 (W): CA 57.958 57.958 57.516 0.442 RESID 16 (W): CB 29.329 29.329 30.425 -1.096 RESID 16 (W): H 8.297 8.297 8.727 -0.430 RESID 17 (T): N 121.104 121.104 117.939 3.165 RESID 17 (T): HA 4.097 4.097 4.352 -0.255 RESID 17 (T): CA 61.412 61.412 60.227 1.185 RESID 17 (T): CB 69.375 69.375 70.188 -0.813 RESID 17 (T): H 6.741 6.741 7.370 -0.629 RESID 18 (N): N 115.691 115.691 119.760 -4.069 RESID 18 (N): HA 4.002 4.002 4.550 -0.548 RESID 18 (N): CA 52.069 52.069 53.726 -1.657 RESID 18 (N): CB 39.292 39.292 36.455 2.837 RESID 18 (N): H 7.343 7.343 8.505 -1.162 RESID 19 (Y): N 115.718 115.718 122.924 -7.206 RESID 19 (Y): HA 4.268 4.268 4.144 0.124 RESID 19 (Y): C 176.094 176.094 173.932 2.162 RESID 19 (Y): CA 60.745 60.745 61.054 -0.309 RESID 19 (Y): CB 37.868 37.868 37.413 0.455 RESID 19 (Y): H 8.291 8.291 8.248 0.043 RESID 20 (L): N 121.168 121.168 119.781 1.387 RESID 20 (L): HA 4.073 4.073 4.299 -0.226 RESID 20 (L): C 178.735 178.735 176.364 2.371 RESID 20 (L): CA 56.961 56.961 54.483 2.478 RESID 20 (L): CB 41.913 41.913 42.172 -0.259 RESID 20 (L): H 7.831 7.831 8.028 -0.197 RESID 21 (T): N 108.546 108.546 109.774 -1.228 RESID 21 (T): HA 4.139 4.139 3.975 0.164 RESID 21 (T): C 175.828 175.828 175.042 0.786 RESID 21 (T): CA 62.209 62.209 62.428 -0.219 RESID 21 (T): CB 69.227 69.227 68.427 0.800 RESID 21 (T): H 7.654 7.654 8.271 -0.617 RESID 22 (G): N 110.186 110.186 112.867 -2.681 RESID 22 (G): C 175.116 175.116 173.763 1.353 RESID 22 (G): CA 46.127 46.127 44.897 1.230 RESID 22 (G): H 7.665 7.665 8.711 -1.046 RESID 23 (W): N 127.302 127.302 118.193 9.109 RESID 23 (W): C 176.536 176.536 173.928 2.608 RESID 23 (W): CA 57.055 57.055 55.764 1.291 RESID 23 (W): CB 29.802 29.802 30.130 -0.328 RESID 23 (W): H 8.811 8.811 7.383 1.428 RESID 24 (Q): N 122.955 122.955 122.517 0.438 RESID 24 (Q): HA 5.155 5.155 4.338 0.817 RESID 24 (Q): CA 52.347 52.347 52.509 -0.162 RESID 24 (Q): CB 31.409 31.409 31.505 -0.096 RESID 24 (Q): H 8.899 8.899 8.260 0.639 RESID 25 (P): HA 4.171 4.171 4.158 0.013 RESID 25 (P): C 176.873 176.873 175.761 1.112 RESID 25 (P): CA 62.919 62.919 63.021 -0.102 RESID 25 (P): CB 31.421 31.421 31.388 0.033 RESID 26 (R): N 123.809 123.809 125.775 -1.966 RESID 26 (R): C 173.109 173.109 175.665 -2.556 RESID 26 (R): CA 53.342 53.342 53.916 -0.574 RESID 26 (R): CB 34.104 34.104 32.959 1.145 RESID 26 (R): H 9.011 9.011 8.306 0.705 RESID 27 (W): N 121.890 121.890 128.874 -6.984 RESID 27 (W): HA 5.053 5.053 4.721 0.332 RESID 27 (W): C 174.694 174.694 174.598 0.096 RESID 27 (W): CA 56.241 56.241 57.802 -1.561 RESID 27 (W): CB 31.263 31.263 30.336 0.927 RESID 27 (W): H 8.351 8.351 8.599 -0.248 RESID 28 (F): N 128.791 128.791 128.165 0.626 RESID 28 (F): HA 5.357 5.357 5.511 -0.154 RESID 28 (F): C 174.662 174.662 174.069 0.593 RESID 28 (F): CA 56.761 56.761 55.684 1.077 RESID 28 (F): CB 43.209 43.209 42.408 0.801 RESID 28 (F): H 9.003 9.003 8.041 0.962 RESID 29 (V): N 117.785 117.785 123.614 -5.829 RESID 29 (V): C 174.825 174.825 173.323 1.502 RESID 29 (V): CA 61.832 61.832 60.010 1.822 RESID 29 (V): CB 36.454 36.454 35.839 0.615 RESID 29 (V): H 9.036 9.036 8.387 0.649 RESID 30 (L): N 132.216 132.216 129.845 2.371 RESID 30 (L): HA 5.283 5.283 5.002 0.281 RESID 30 (L): C 173.473 173.473 174.190 -0.717 RESID 30 (L): CA 53.255 53.255 53.213 0.042 RESID 30 (L): CB 44.978 44.978 42.416 2.562 RESID 30 (L): H 9.531 9.531 9.149 0.382 RESID 31 (D): N 122.346 122.346 127.323 -4.977 RESID 31 (D): HA 5.122 5.122 5.252 -0.130 RESID 31 (D): C 177.018 177.018 175.782 1.236 RESID 31 (D): CA 53.744 53.744 53.893 -0.149 RESID 31 (D): CB 43.967 43.967 44.153 -0.186 RESID 31 (D): H 8.488 8.488 9.147 -0.659 RESID 32 (N): N 125.904 125.904 124.638 1.266 RESID 32 (N): HA 4.389 4.389 4.339 0.050 RESID 32 (N): CA 54.413 54.413 54.591 -0.178 RESID 32 (N): CB 37.862 37.862 37.250 0.612 RESID 32 (N): H 9.237 9.237 9.153 0.084 RESID 33 (G): N 102.880 102.880 103.089 -0.209 RESID 33 (G): C 173.274 173.274 173.851 -0.577 RESID 33 (G): CA 45.947 45.947 45.407 0.540 RESID 33 (G): H 9.027 9.027 8.557 0.470 RESID 34 (I): N 122.650 122.650 123.821 -1.171 RESID 34 (I): C 174.755 174.755 175.166 -0.411 RESID 34 (I): CA 59.277 59.277 60.275 -0.998 RESID 34 (I): CB 39.293 39.293 37.304 1.989 RESID 34 (I): H 7.934 7.934 7.597 0.337 RESID 35 (L): N 132.274 132.274 130.798 1.476 RESID 35 (L): HA 5.430 5.430 4.667 0.763 RESID 35 (L): C 175.154 175.154 174.771 0.383 RESID 35 (L): CA 53.223 53.223 53.553 -0.331 RESID 35 (L): CB 44.557 44.557 42.554 2.003 RESID 35 (L): H 9.257 9.257 9.147 0.110 RESID 36 (S): N 123.850 123.850 121.196 2.654 RESID 36 (S): HA 5.377 5.377 4.027 1.350 RESID 36 (S): C 171.941 171.941 172.466 -0.525 RESID 36 (S): CA 57.378 57.378 55.745 1.633 RESID 36 (S): CB 66.081 66.081 65.378 0.703 RESID 36 (S): H 9.657 9.657 8.345 1.312 RESID 37 (Y): N 115.856 115.856 120.539 -4.683 RESID 37 (Y): HA 5.647 5.647 4.740 0.907 RESID 37 (Y): C 172.754 172.754 175.014 -2.260 RESID 37 (Y): CA 54.712 54.712 55.005 -0.293 RESID 37 (Y): CB 39.725 39.725 38.673 1.052 RESID 37 (Y): H 7.442 7.442 7.130 0.312 RESID 38 (Y): N 118.122 118.122 120.497 -2.375 RESID 38 (Y): C 175.765 175.765 175.936 -0.171 RESID 38 (Y): CA 56.276 56.276 56.984 -0.708 RESID 38 (Y): CB 43.323 43.323 42.241 1.082 RESID 38 (Y): H 9.079 9.079 9.375 -0.296 RESID 39 (D): N 122.199 122.199 120.693 1.506 RESID 39 (D): HA 4.605 4.605 4.453 0.152 RESID 39 (D): C 176.308 176.308 176.964 -0.656 RESID 39 (D): CA 58.335 58.335 57.863 0.472 RESID 39 (D): CB 40.474 40.474 41.788 -1.314 RESID 39 (D): H 9.455 9.455 9.750 -0.295 RESID 40 (S): N 107.524 107.524 110.232 -2.708 RESID 40 (S): HA 4.542 4.542 4.734 -0.192 RESID 40 (S): C 173.730 173.730 174.348 -0.618 RESID 40 (S): CA 57.306 57.306 57.318 -0.012 RESID 40 (S): CB 65.573 65.573 64.246 1.327 RESID 40 (S): H 7.482 7.482 7.846 -0.364 RESID 41 (Q): N 123.420 123.420 120.678 2.742 RESID 41 (Q): HA 2.474 2.474 2.679 -0.205 RESID 41 (Q): C 177.036 177.036 175.424 1.612 RESID 41 (Q): CA 58.321 58.321 58.139 0.182 RESID 41 (Q): CB 27.164 27.164 28.087 -0.923 RESID 41 (Q): H 8.808 8.808 8.626 0.182 RESID 42 (D): N 116.813 116.813 115.911 0.902 RESID 42 (D): HA 4.253 4.253 4.404 -0.151 RESID 42 (D): C 176.577 176.577 176.824 -0.247 RESID 42 (D): CA 55.803 55.803 54.720 1.083 RESID 42 (D): CB 40.541 40.541 40.431 0.110 RESID 42 (D): H 7.736 7.736 8.124 -0.388 RESID 43 (D): N 117.372 117.372 120.468 -3.096 RESID 43 (D): C 177.159 177.159 178.203 -1.044 RESID 43 (D): CA 54.786 54.786 54.886 -0.100 RESID 43 (D): CB 42.605 42.605 41.390 1.215 RESID 43 (D): H 7.357 7.357 7.575 -0.218 RESID 44 (V): N 121.936 121.936 118.646 3.290 RESID 44 (V): HA 3.343 3.343 2.791 0.552 RESID 44 (V): C 178.207 178.207 176.981 1.226 RESID 44 (V): CA 65.373 65.373 65.573 -0.200 RESID 44 (V): CB 31.107 31.107 30.705 0.402 RESID 44 (V): H 7.038 7.038 7.716 -0.678 RESID 45 (C): N 115.418 115.418 115.856 -0.438 RESID 45 (C): HA 4.417 4.417 4.218 0.199 RESID 45 (C): C 175.120 175.120 175.727 -0.607 RESID 45 (C): CA 59.226 59.226 61.523 -2.297 RESID 45 (C): CB 27.083 27.083 28.168 -1.085 RESID 45 (C): H 8.107 8.107 8.157 -0.050 RESID 46 (K): N 121.812 121.812 116.101 5.711 RESID 46 (K): HA 4.402 4.402 4.636 -0.234 RESID 46 (K): C 177.057 177.057 176.453 0.604 RESID 46 (K): CA 56.851 56.851 55.825 1.026 RESID 46 (K): CB 33.116 33.116 33.483 -0.367 RESID 46 (K): H 7.826 7.826 8.204 -0.378 RESID 47 (G): N 107.480 107.480 108.343 -0.863 RESID 47 (G): C 173.017 173.017 174.269 -1.252 RESID 47 (G): CA 44.270 44.270 45.007 -0.737 RESID 47 (G): H 7.727 7.727 7.860 -0.133 RESID 48 (S): N 116.349 116.349 118.087 -1.738 RESID 48 (S): HA 3.744 3.744 4.373 -0.629 RESID 48 (S): C 175.219 175.219 175.382 -0.163 RESID 48 (S): CA 58.048 58.048 58.614 -0.566 RESID 48 (S): CB 63.828 63.828 63.433 0.395 RESID 48 (S): H 8.459 8.459 8.173 0.286 RESID 49 (K): N 121.212 121.212 127.416 -6.204 RESID 49 (K): HA 4.139 4.139 4.251 -0.112 RESID 49 (K): C 176.490 176.490 176.113 0.377 RESID 49 (K): CA 55.575 55.575 55.236 0.339 RESID 49 (K): CB 32.202 32.202 29.867 2.335 RESID 49 (K): H 8.374 8.374 8.703 -0.329 RESID 50 (G): N 106.064 106.064 108.267 -2.203 RESID 50 (G): C 170.989 170.989 171.994 -1.005 RESID 50 (G): CA 45.094 45.094 43.702 1.393 RESID 50 (G): H 6.707 6.707 8.075 -1.368 RESID 51 (S): N 113.370 113.370 113.565 -0.195 RESID 51 (S): HA 5.353 5.353 3.682 1.671 RESID 51 (S): C 172.793 172.793 172.931 -0.138 RESID 51 (S): CA 57.684 57.684 56.829 0.855 RESID 51 (S): CB 65.904 65.904 65.493 0.411 RESID 51 (S): H 8.165 8.165 8.063 0.102 RESID 52 (I): N 123.543 123.543 124.265 -0.722 RESID 52 (I): HA 4.203 4.203 3.998 0.205 RESID 52 (I): C 174.296 174.296 174.637 -0.341 RESID 52 (I): CA 60.232 60.232 60.994 -0.762 RESID 52 (I): CB 42.277 42.277 39.335 2.942 RESID 52 (I): H 9.291 9.291 8.587 0.704 RESID 53 (K): N 127.671 127.671 128.796 -1.125 RESID 53 (K): HA 4.418 4.418 4.542 -0.124 RESID 53 (K): C 176.204 176.204 177.235 -1.031 RESID 53 (K): CA 56.273 56.273 55.574 0.699 RESID 53 (K): CB 32.239 32.239 31.838 0.401 RESID 53 (K): H 8.442 8.442 8.823 -0.381 RESID 54 (M): N 124.264 124.264 122.393 1.871 RESID 54 (M): HA 4.565 4.565 4.493 0.072 RESID 54 (M): C 178.812 178.812 177.271 1.541 RESID 54 (M): CA 55.632 55.632 56.838 -1.206 RESID 54 (M): H 8.156 8.156 8.113 0.043 RESID 55 (A): N 119.401 119.401 121.989 -2.588 RESID 55 (A): HA 4.138 4.138 4.136 0.002 RESID 55 (A): C 178.775 178.775 178.420 0.355 RESID 55 (A): CA 55.027 55.027 54.528 0.499 RESID 55 (A): CB 19.320 19.320 18.559 0.760 RESID 55 (A): H 8.816 8.816 8.074 0.742 RESID 56 (V): N 106.427 106.427 110.880 -4.453 RESID 56 (V): HA 4.558 4.558 4.202 0.356 RESID 56 (V): C 175.044 175.044 175.421 -0.377 RESID 56 (V): CA 60.196 60.196 62.757 -2.561 RESID 56 (V): CB 31.832 31.832 32.597 -0.765 RESID 56 (V): H 7.126 7.126 7.445 -0.319 RESID 57 (C): N 120.020 120.020 116.279 3.741 RESID 57 (C): C 173.804 173.804 173.137 0.667 RESID 57 (C): CA 58.190 58.190 57.153 1.037 RESID 57 (C): CB 30.086 30.086 30.500 -0.413 RESID 57 (C): H 7.407 7.407 7.257 0.150 RESID 58 (E): N 124.517 124.517 119.777 4.740 RESID 58 (E): C 175.057 175.057 174.727 0.330 RESID 58 (E): CA 54.953 54.953 54.249 0.704 RESID 58 (E): CB 31.854 31.854 32.807 -0.953 RESID 58 (E): H 8.802 8.802 8.374 0.428 RESID 59 (I): N 124.328 124.328 120.584 3.744 RESID 59 (I): HA 4.616 4.616 4.333 0.282 RESID 59 (I): C 175.506 175.506 175.007 0.499 RESID 59 (I): CA 60.684 60.684 60.148 0.536 RESID 59 (I): CB 39.690 39.690 39.398 0.292 RESID 59 (I): H 8.698 8.698 8.413 0.285 RESID 60 (K): N 128.368 128.368 127.493 0.875 RESID 60 (K): C 175.590 175.590 174.729 0.861 RESID 60 (K): CA 54.620 54.620 53.550 1.071 RESID 60 (K): CB 34.844 34.844 34.977 -0.133 RESID 60 (K): H 9.193 9.193 8.607 0.586 RESID 61 (V): N 125.010 125.010 120.157 4.853 RESID 61 (V): HA 4.002 4.002 4.531 -0.529 RESID 61 (V): C 175.339 175.339 173.497 1.842 RESID 61 (V): CA 62.356 62.356 60.620 1.736 RESID 61 (V): CB 33.123 33.123 34.341 -1.218 RESID 61 (V): H 8.793 8.793 8.578 0.215 RESID 62 (H): N 128.494 128.494 127.668 0.826 RESID 62 (H): HA 4.323 4.323 4.736 -0.413 RESID 62 (H): CA 58.696 58.696 56.304 2.392 RESID 62 (H): CB 32.870 32.870 29.991 2.879 RESID 62 (H): H 7.462 7.462 8.451 -0.989 RESID 63 (S): HA 4.217 4.217 4.405 -0.188 RESID 63 (S): CA 60.341 60.341 59.220 1.121 RESID 63 (S): CB 63.582 63.582 61.989 1.593 RESID 64 (A): HA 4.567 4.567 4.520 0.047 RESID 64 (A): C 176.765 176.765 176.319 0.446 RESID 64 (A): CA 53.098 53.098 52.321 0.777 RESID 64 (A): CB 20.953 20.953 20.192 0.761 RESID 65 (D): N 121.526 121.526 119.053 2.473 RESID 65 (D): C 176.373 176.373 175.462 0.911 RESID 65 (D): CB 40.931 40.931 44.092 -3.161 RESID 65 (D): H 8.969 8.969 7.718 1.251 RESID 66 (N): N 122.414 122.414 117.212 5.202 RESID 66 (N): HA 4.534 4.534 4.742 -0.208 RESID 66 (N): C 174.154 174.154 174.828 -0.674 RESID 66 (N): CA 54.138 54.138 54.843 -0.705 RESID 66 (N): CB 37.392 37.392 39.546 -2.154 RESID 66 (N): H 8.407 8.407 8.735 -0.328 RESID 67 (T): N 104.908 104.908 107.380 -2.472 RESID 67 (T): HA 4.240 4.240 4.615 -0.375 RESID 67 (T): C 175.932 175.932 173.113 2.819 RESID 67 (T): CA 62.196 62.196 61.076 1.120 RESID 67 (T): CB 69.977 69.977 68.381 1.596 RESID 67 (T): H 8.368 8.368 7.956 0.412 RESID 68 (R): N 122.715 122.715 121.368 1.347 RESID 68 (R): HA 5.055 5.055 5.181 -0.126 RESID 68 (R): C 176.355 176.355 174.546 1.809 RESID 68 (R): CA 56.412 56.412 55.541 0.871 RESID 68 (R): CB 34.378 34.378 34.014 0.363 RESID 68 (R): H 7.541 7.541 8.082 -0.541 RESID 69 (M): N 120.293 120.293 122.493 -2.200 RESID 69 (M): HA 5.025 5.025 5.234 -0.209 RESID 69 (M): C 172.526 172.526 174.130 -1.604 RESID 69 (M): CA 55.311 55.311 54.510 0.801 RESID 69 (M): CB 37.154 37.154 37.308 -0.154 RESID 69 (M): H 9.035 9.035 8.954 0.081 RESID 70 (E): N 121.814 121.814 116.308 5.506 RESID 70 (E): HA 5.398 5.398 5.522 -0.124 RESID 70 (E): C 173.671 173.671 174.950 -1.279 RESID 70 (E): CA 54.472 54.472 54.252 0.220 RESID 70 (E): CB 33.851 33.851 34.061 -0.210 RESID 70 (E): H 9.045 9.045 9.056 -0.011 RESID 71 (L): N 123.399 123.399 121.264 2.135 RESID 71 (L): HA 5.177 5.177 4.771 0.406 RESID 71 (L): C 175.506 175.506 174.876 0.630 RESID 71 (L): CA 53.288 53.288 53.761 -0.473 RESID 71 (L): CB 43.749 43.749 46.415 -2.666 RESID 71 (L): H 8.695 8.695 8.218 0.477 RESID 72 (I): N 124.314 124.314 120.199 4.115 RESID 72 (I): HA 4.253 4.253 4.806 -0.553 RESID 72 (I): C 175.469 175.469 173.896 1.573 RESID 72 (I): CA 60.828 60.828 60.036 0.792 RESID 72 (I): CB 39.898 39.898 39.109 0.789 RESID 72 (I): H 8.978 8.978 8.840 0.138 RESID 73 (I): N 129.140 129.140 120.882 8.258 RESID 73 (I): CB 40.058 40.058 40.420 -0.362 RESID 73 (I): H 8.625 8.625 8.348 0.277 RESID 74 (P): HA 4.228 4.228 4.487 -0.259 RESID 74 (P): CA 64.456 64.456 64.048 0.408 RESID 74 (P): CB 31.773 31.773 31.567 0.206 RESID 75 (G): N 112.573 112.573 112.135 0.438 RESID 75 (G): C 174.005 174.005 174.043 -0.038 RESID 75 (G): CA 45.558 45.558 45.358 0.199 RESID 75 (G): H 8.703 8.703 8.887 -0.184 RESID 76 (E): N 119.016 119.016 119.175 -0.159 RESID 76 (E): C 175.916 175.916 174.501 1.415 RESID 76 (E): CA 56.271 56.271 55.089 1.182 RESID 76 (E): H 8.197 8.197 8.077 0.120 RESID 77 (Q): N 118.255 118.255 120.464 -2.209 RESID 77 (Q): HA 4.525 4.525 4.281 0.244 RESID 77 (Q): CA 55.704 55.704 56.725 -1.021 RESID 77 (Q): CB 30.981 30.981 28.600 2.381 RESID 77 (Q): H 8.285 8.285 8.476 -0.191 RESID 78 (H): N 121.575 121.575 124.672 -3.097 RESID 78 (H): C 173.839 173.839 172.562 1.277 RESID 78 (H): CA 55.485 55.485 56.326 -0.841 RESID 78 (H): H 8.560 8.560 8.090 0.470 RESID 79 (F): N 125.005 125.005 124.233 0.772 RESID 79 (F): C 174.351 174.351 173.114 1.237 RESID 79 (F): CA 56.285 56.285 56.771 -0.486 RESID 79 (F): CB 40.770 40.770 40.861 -0.091 RESID 79 (F): H 9.087 9.087 7.723 1.364 RESID 80 (Y): N 124.361 124.361 123.384 0.977 RESID 80 (Y): HA 5.177 5.177 4.726 0.451 RESID 80 (Y): C 175.253 175.253 175.138 0.115 RESID 80 (Y): CA 56.763 56.763 57.019 -0.256 RESID 80 (Y): CB 39.769 39.769 40.041 -0.272 RESID 80 (Y): H 8.866 8.866 8.603 0.263 RESID 81 (M): N 120.306 120.306 118.605 1.701 RESID 81 (M): HA 5.953 5.953 5.206 0.747 RESID 81 (M): C 175.038 175.038 173.884 1.154 RESID 81 (M): CA 54.451 54.451 54.725 -0.274 RESID 81 (M): CB 38.697 38.697 37.012 1.685 RESID 81 (M): H 8.836 8.836 8.720 0.116 RESID 82 (K): N 121.222 121.222 122.454 -1.232 RESID 82 (K): C 174.355 174.355 174.859 -0.504 RESID 82 (K): CA 55.350 55.350 54.369 0.981 RESID 82 (K): CB 36.179 36.179 36.553 -0.374 RESID 82 (K): H 9.098 9.098 8.894 0.204 RESID 83 (A): N 126.680 126.680 126.084 0.596 RESID 83 (A): HA 4.760 4.760 4.409 0.351 RESID 83 (A): C 177.120 177.120 177.564 -0.444 RESID 83 (A): CA 49.943 49.943 51.471 -1.528 RESID 83 (A): CB 21.326 21.326 20.317 1.009 RESID 83 (A): H 8.732 8.732 8.523 0.209 RESID 84 (V): N 115.360 115.360 120.605 -5.245 RESID 84 (V): HA 3.815 3.815 4.073 -0.258 RESID 84 (V): C 175.637 175.637 175.604 0.033 RESID 84 (V): CA 64.889 64.889 65.317 -0.428 RESID 84 (V): CB 32.025 32.025 32.130 -0.105 RESID 84 (V): H 9.088 9.088 8.996 0.092 RESID 85 (N): N 109.626 109.626 113.249 -3.623 RESID 85 (N): HA 4.445 4.445 4.875 -0.430 RESID 85 (N): CA 52.228 52.228 52.618 -0.390 RESID 85 (N): CB 39.666 39.666 41.219 -1.553 RESID 85 (N): H 7.255 7.255 7.786 -0.531 RESID 86 (A): N 122.120 122.120 122.985 -0.865 RESID 86 (A): HA 4.174 4.174 4.900 -0.726 RESID 86 (A): C 180.174 180.174 179.085 1.089 RESID 86 (A): CA 55.112 55.112 54.808 0.304 RESID 86 (A): CB 18.729 18.729 19.282 -0.553 RESID 86 (A): H 8.640 8.640 8.653 -0.013 RESID 87 (A): N 124.182 124.182 121.170 3.012 RESID 87 (A): HA 4.181 4.181 4.251 -0.070 RESID 87 (A): C 181.170 181.170 179.253 1.917 RESID 87 (A): CA 55.166 55.166 54.510 0.656 RESID 87 (A): CB 17.654 17.654 17.960 -0.306 RESID 87 (A): H 8.360 8.360 8.527 -0.167 RESID 88 (E): N 119.969 119.969 119.995 -0.026 RESID 88 (E): HA 4.238 4.238 4.002 0.236 RESID 88 (E): C 178.862 178.862 178.876 -0.014 RESID 88 (E): CA 59.248 59.248 59.352 -0.103 RESID 88 (E): CB 29.937 29.937 29.145 0.792 RESID 88 (E): H 8.720 8.720 8.725 -0.005 RESID 89 (R): N 119.258 119.258 119.684 -0.426 RESID 89 (R): HA 3.759 3.759 4.093 -0.334 RESID 89 (R): C 177.540 177.540 178.682 -1.142 RESID 89 (R): CA 61.154 61.154 59.581 1.573 RESID 89 (R): CB 29.703 29.703 30.188 -0.485 RESID 89 (R): H 7.908 7.908 7.894 0.014 RESID 90 (Q): N 118.561 118.561 118.201 0.360 RESID 90 (Q): HA 4.009 4.009 4.056 -0.047 RESID 90 (Q): C 177.400 177.400 178.338 -0.938 RESID 90 (Q): CA 59.104 59.104 58.819 0.285 RESID 90 (Q): CB 27.780 27.780 28.210 -0.430 RESID 90 (Q): H 8.030 8.030 8.050 -0.020 RESID 91 (R): N 118.108 118.108 119.627 -1.519 RESID 91 (R): HA 3.938 3.938 3.794 0.144 RESID 91 (R): C 179.997 179.997 178.685 1.312 RESID 91 (R): CA 59.787 59.787 59.494 0.293 RESID 91 (R): CB 30.409 30.409 29.761 0.648 RESID 91 (R): H 7.673 7.673 8.460 -0.787 RESID 92 (W): N 119.458 119.458 119.234 0.224 RESID 92 (W): HA 4.093 4.093 4.381 -0.288 RESID 92 (W): C 178.123 178.123 178.668 -0.545 RESID 92 (W): CA 61.653 61.653 60.458 1.195 RESID 92 (W): CB 28.981 28.981 29.342 -0.361 RESID 92 (W): H 7.863 7.863 7.649 0.214 RESID 93 (L): N 120.008 120.008 118.813 1.195 RESID 93 (L): HA 3.957 3.957 4.013 -0.056 RESID 93 (L): C 180.904 180.904 179.820 1.084 RESID 93 (L): CA 58.720 58.720 57.326 1.394 RESID 93 (L): CB 41.501 41.501 40.020 1.481 RESID 93 (L): H 8.974 8.974 7.980 0.994 RESID 94 (V): N 120.390 120.390 120.429 -0.039 RESID 94 (V): HA 3.661 3.661 3.520 0.141 RESID 94 (V): C 178.715 178.715 177.804 0.911 RESID 94 (V): CA 66.320 66.320 67.186 -0.866 RESID 94 (V): CB 31.862 31.862 31.085 0.777 RESID 94 (V): H 8.189 8.189 8.608 -0.419 RESID 95 (A): N 123.931 123.931 121.044 2.887 RESID 95 (A): HA 4.090 4.090 4.002 0.088 RESID 95 (A): C 180.143 180.143 179.859 0.284 RESID 95 (A): CA 55.408 55.408 55.227 0.181 RESID 95 (A): CB 18.829 18.829 18.216 0.613 RESID 95 (A): H 7.281 7.281 7.787 -0.506 RESID 96 (L): N 118.121 118.121 118.227 -0.106 RESID 96 (L): HA 3.984 3.984 3.949 0.035 RESID 96 (L): C 179.370 179.370 179.478 -0.108 RESID 96 (L): CA 57.757 57.757 57.803 -0.046 RESID 96 (L): CB 41.838 41.838 41.780 0.058 RESID 96 (L): H 9.338 9.338 8.804 0.534 RESID 97 (G): N 105.829 105.829 102.592 3.237 RESID 97 (G): C 176.391 176.391 174.600 1.791 RESID 97 (G): CA 46.627 46.627 45.872 0.755 RESID 97 (G): H 8.228 8.228 8.097 0.131 RESID 98 (S): N 117.592 117.592 115.694 1.898 RESID 98 (S): HA 4.353 4.353 4.457 -0.104 RESID 98 (S): C 176.016 176.016 175.837 0.179 RESID 98 (S): CA 60.876 60.876 60.207 0.669 RESID 98 (S): CB 63.110 63.110 63.550 -0.440 RESID 98 (S): H 7.991 7.991 7.816 0.175 RESID 99 (S): N 116.943 116.943 116.909 0.034 RESID 99 (S): HA 4.334 4.334 4.631 -0.297 RESID 99 (S): C 175.349 175.349 176.338 -0.989 RESID 99 (S): CA 60.584 60.584 60.608 -0.023 RESID 99 (S): CB 63.867 63.867 63.639 0.228 RESID 99 (S): H 7.966 7.966 8.184 -0.218 RESID 100 (K): N 119.689 119.689 121.894 -2.205 RESID 100 (K): HA 4.063 4.063 4.307 -0.244 RESID 100 (K): C 176.818 176.818 177.940 -1.122 RESID 100 (K): CA 57.839 57.839 57.464 0.375 RESID 100 (K): CB 32.238 32.238 32.267 -0.029 RESID 100 (K): H 7.708 7.708 8.015 -0.307 RESID 101 (A): N 122.140 122.140 122.265 -0.125 RESID 101 (A): HA 4.291 4.291 4.107 0.184 RESID 101 (A): C 177.833 177.833 178.596 -0.763 RESID 101 (A): CA 53.194 53.194 54.547 -1.353 RESID 101 (A): CB 19.071 19.071 17.523 1.548 RESID 101 (A): H 7.826 7.826 8.317 -0.491 RESID 102 (C): N 117.529 117.529 115.377 2.152 RESID 102 (C): HA 4.454 4.454 4.545 -0.091 RESID 102 (C): C 174.839 174.839 174.241 0.598 RESID 102 (C): CA 59.257 59.257 58.922 0.335 RESID 102 (C): CB 27.686 27.686 28.156 -0.470 RESID 102 (C): H 7.997 7.997 8.195 -0.198 RESID 103 (L): N 124.244 124.244 121.320 2.924 RESID 103 (L): HA 4.475 4.475 4.518 -0.043 RESID 103 (L): C 177.470 177.470 177.292 0.178 RESID 103 (L): CA 55.411 55.411 54.260 1.151 RESID 103 (L): CB 42.307 42.307 41.457 0.850 RESID 103 (L): H 8.201 8.201 7.918 0.283 RESID 104 (T): N 114.544 114.544 112.726 1.818 RESID 104 (T): HA 4.359 4.359 4.326 0.033 RESID 104 (T): C 174.069 174.069 175.050 -0.981 RESID 104 (T): CA 61.954 61.954 62.648 -0.694 RESID 104 (T): CB 69.880 69.880 70.114 -0.234 RESID 104 (T): H 8.084 8.084 8.555 -0.471 RESID 105 (D): N 123.310 123.310 120.150 3.160 RESID 105 (D): C 176.348 176.348 174.845 1.503 RESID 105 (D): CA 54.445 54.445 54.429 0.016 RESID 105 (D): CB 41.245 41.245 42.314 -1.069 RESID 105 (D): H 8.340 8.340 8.512 -0.172 RESID 106 (T): N 115.066 115.066 109.052 6.014 RESID 106 (T): HA 4.329 4.329 4.656 -0.327 RESID 106 (T): C 174.532 174.532 173.432 1.100 RESID 106 (T): CA 62.010 62.010 60.460 1.550 RESID 106 (T): CB 69.646 69.646 71.942 -2.296 RESID 106 (T): H 8.127 8.127 7.871 0.256 RESID 107 (R): N 124.233 124.233 119.401 4.832 RESID 107 (R): HA 4.419 4.419 4.492 -0.073 RESID 107 (R): C 175.750 175.750 175.524 0.226 RESID 107 (R): CA 56.332 56.332 56.106 0.226 RESID 107 (R): CB 30.732 30.732 29.977 0.755 RESID 107 (R): H 8.358 8.358 8.503 -0.145 N HA C CA CB H RESID 3 (L): 2.206 -0.031 0.518 0.935 1.001 0.645 RESID 4 (G): -4.920 ----- -1.055 -0.421 ----- 0.288 RESID 5 (S): -0.741 ----- ----- ----- ----- -0.111 RESID 6 (P): ----- -0.528 0.476 1.670 ----- ----- RESID 7 (E): -5.370 -0.328 0.660 1.527 -2.224 0.250 RESID 8 (F): -1.008 -0.238 0.988 -0.087 0.296 -0.560 RESID 9 (M): 0.685 -0.580 -1.875 1.042 -0.612 -0.134 RESID 10 (E): -3.995 0.421 -0.474 -0.294 -0.549 -0.528 RESID 11 (G): -0.282 ----- -1.613 0.326 ----- -0.514 RESID 12 (V): -0.791 0.152 3.831 -0.525 0.944 -0.012 RESID 13 (L): -2.718 -0.244 0.175 1.349 2.293 -0.073 RESID 14 (Y): -8.699 0.376 -0.410 -0.194 2.298 -0.275 RESID 15 (K): 1.096 0.732 0.340 -0.095 2.888 0.789 RESID 16 (W): 4.172 -0.805 0.062 0.442 -1.096 -0.430 RESID 17 (T): 3.165 -0.255 ----- 1.185 -0.813 -0.629 RESID 18 (N): -4.069 -0.548 ----- -1.657 2.837 -1.162 RESID 19 (Y): -7.206 0.124 2.162 -0.309 0.455 0.043 RESID 20 (L): 1.387 -0.226 2.371 2.478 -0.259 -0.197 RESID 21 (T): -1.228 0.164 0.786 -0.219 0.800 -0.617 RESID 22 (G): -2.681 ----- 1.353 1.230 ----- -1.046 RESID 23 (W): 9.109 ----- 2.608 1.291 -0.328 1.428 RESID 24 (Q): 0.438 0.817 ----- -0.162 -0.096 0.639 RESID 25 (P): ----- 0.013 1.112 -0.102 0.033 ----- RESID 26 (R): -1.966 ----- -2.556 -0.574 1.145 0.705 RESID 27 (W): -6.984 0.332 0.096 -1.561 0.927 -0.248 RESID 28 (F): 0.626 -0.154 0.593 1.077 0.801 0.962 RESID 29 (V): -5.829 ----- 1.502 1.822 0.615 0.649 RESID 30 (L): 2.371 0.281 -0.717 0.042 2.562 0.382 RESID 31 (D): -4.977 -0.130 1.236 -0.149 -0.186 -0.659 RESID 32 (N): 1.266 0.050 ----- -0.178 0.612 0.084 RESID 33 (G): -0.209 ----- -0.577 0.540 ----- 0.470 RESID 34 (I): -1.171 ----- -0.411 -0.998 1.989 0.337 RESID 35 (L): 1.476 0.763 0.383 -0.331 2.003 0.110 RESID 36 (S): 2.654 1.350 -0.525 1.633 0.703 1.312 RESID 37 (Y): -4.683 0.907 -2.260 -0.293 1.052 0.312 RESID 38 (Y): -2.375 ----- -0.171 -0.708 1.082 -0.296 RESID 39 (D): 1.506 0.152 -0.656 0.472 -1.314 -0.295 RESID 40 (S): -2.708 -0.192 -0.618 -0.012 1.327 -0.364 RESID 41 (Q): 2.742 -0.205 1.612 0.182 -0.923 0.182 RESID 42 (D): 0.902 -0.151 -0.247 1.083 0.110 -0.388 RESID 43 (D): -3.096 ----- -1.044 -0.100 1.215 -0.218 RESID 44 (V): 3.290 0.552 1.226 -0.200 0.402 -0.678 RESID 45 (C): -0.438 0.199 -0.607 -2.297 -1.085 -0.050 RESID 46 (K): 5.711 -0.234 0.604 1.026 -0.367 -0.378 RESID 47 (G): -0.863 ----- -1.252 -0.737 ----- -0.133 RESID 48 (S): -1.738 -0.629 -0.163 -0.566 0.395 0.286 RESID 49 (K): -6.204 -0.112 0.377 0.339 2.335 -0.329 RESID 50 (G): -2.203 ----- -1.005 1.393 ----- -1.368 RESID 51 (S): -0.195 1.671 -0.138 0.855 0.411 0.102 RESID 52 (I): -0.722 0.205 -0.341 -0.762 2.942 0.704 RESID 53 (K): -1.125 -0.124 -1.031 0.699 0.401 -0.381 RESID 54 (M): 1.871 0.072 1.541 -1.206 ----- 0.043 RESID 55 (A): -2.588 0.002 0.355 0.499 0.760 0.742 RESID 56 (V): -4.453 0.356 -0.377 -2.561 -0.765 -0.319 RESID 57 (C): 3.741 ----- 0.667 1.037 -0.413 0.150 RESID 58 (E): 4.740 ----- 0.330 0.704 -0.953 0.428 RESID 59 (I): 3.744 0.282 0.499 0.536 0.292 0.285 RESID 60 (K): 0.875 ----- 0.861 1.071 -0.133 0.586 RESID 61 (V): 4.853 -0.529 1.842 1.736 -1.218 0.215 RESID 62 (H): 0.826 -0.413 ----- 2.392 2.879 -0.989 RESID 63 (S): ----- -0.188 ----- 1.121 1.593 ----- RESID 64 (A): ----- 0.047 0.446 0.777 0.761 ----- RESID 65 (D): 2.473 ----- 0.911 ----- -3.161 1.251 RESID 66 (N): 5.202 -0.208 -0.674 -0.705 -2.154 -0.328 RESID 67 (T): -2.472 -0.375 2.819 1.120 1.596 0.412 RESID 68 (R): 1.347 -0.126 1.809 0.871 0.363 -0.541 RESID 69 (M): -2.200 -0.209 -1.604 0.801 -0.154 0.081 RESID 70 (E): 5.506 -0.124 -1.279 0.220 -0.210 -0.011 RESID 71 (L): 2.135 0.406 0.630 -0.473 -2.666 0.477 RESID 72 (I): 4.115 -0.553 1.573 0.792 0.789 0.138 RESID 73 (I): 8.258 ----- ----- ----- -0.362 0.277 RESID 74 (P): ----- -0.259 ----- 0.408 0.206 ----- RESID 75 (G): 0.438 ----- -0.038 0.199 ----- -0.184 RESID 76 (E): -0.159 ----- 1.415 1.182 ----- 0.120 RESID 77 (Q): -2.209 0.244 ----- -1.021 2.381 -0.191 RESID 78 (H): -3.097 ----- 1.277 -0.841 ----- 0.470 RESID 79 (F): 0.772 ----- 1.237 -0.486 -0.091 1.364 RESID 80 (Y): 0.977 0.451 0.115 -0.256 -0.272 0.263 RESID 81 (M): 1.701 0.747 1.154 -0.274 1.685 0.116 RESID 82 (K): -1.232 ----- -0.504 0.981 -0.374 0.204 RESID 83 (A): 0.596 0.351 -0.444 -1.528 1.009 0.209 RESID 84 (V): -5.245 -0.258 0.033 -0.428 -0.105 0.092 RESID 85 (N): -3.623 -0.430 ----- -0.390 -1.553 -0.531 RESID 86 (A): -0.865 -0.726 1.089 0.304 -0.553 -0.013 RESID 87 (A): 3.012 -0.070 1.917 0.656 -0.306 -0.167 RESID 88 (E): -0.026 0.236 -0.014 -0.103 0.792 -0.005 RESID 89 (R): -0.426 -0.334 -1.142 1.573 -0.485 0.014 RESID 90 (Q): 0.360 -0.047 -0.938 0.285 -0.430 -0.020 RESID 91 (R): -1.519 0.144 1.312 0.293 0.648 -0.787 RESID 92 (W): 0.224 -0.288 -0.545 1.195 -0.361 0.214 RESID 93 (L): 1.195 -0.056 1.084 1.394 1.481 0.994 RESID 94 (V): -0.039 0.141 0.911 -0.866 0.777 -0.419 RESID 95 (A): 2.887 0.088 0.284 0.181 0.613 -0.506 RESID 96 (L): -0.106 0.035 -0.108 -0.046 0.058 0.534 RESID 97 (G): 3.237 ----- 1.791 0.755 ----- 0.131 RESID 98 (S): 1.898 -0.104 0.179 0.669 -0.440 0.175 RESID 99 (S): 0.034 -0.297 -0.989 -0.023 0.228 -0.218 RESID 100 (K): -2.205 -0.244 -1.122 0.375 -0.029 -0.307 RESID 101 (A): -0.125 0.184 -0.763 -1.353 1.548 -0.491 RESID 102 (C): 2.152 -0.091 0.598 0.335 -0.470 -0.198 RESID 103 (L): 2.924 -0.043 0.178 1.151 0.850 0.283 RESID 104 (T): 1.818 0.033 -0.981 -0.694 -0.234 -0.471 RESID 105 (D): 3.160 ----- 1.503 0.016 -1.069 -0.172 RESID 106 (T): 6.014 -0.327 1.100 1.550 -2.296 0.256 RESID 107 (R): 4.832 -0.073 0.226 0.226 0.755 -0.145 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 100 Average Difference: -0.089 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 96 Average Difference: -0.005 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 95 Average Difference: -0.275 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 102 Average Difference: -0.248 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 92 Average Difference: -0.302 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 100 Average Difference: -0.021 +/- 0.524 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 175.796 1.131 RESID 3 (L): N 122.440 122.440 114.420 8.020 RESID 3 (L): HA 4.309 4.309 4.511 -0.202 RESID 3 (L): C 177.798 177.798 177.285 0.513 RESID 3 (L): CA 55.500 55.500 53.704 1.796 RESID 3 (L): CB 42.110 42.110 46.198 -4.088 RESID 3 (L): H 8.461 8.461 7.301 1.160 RESID 4 (G): N 110.100 110.100 108.999 1.101 RESID 4 (G): C 173.722 173.722 174.189 -0.467 RESID 4 (G): CA 45.281 45.281 45.894 -0.613 RESID 4 (G): H 8.362 8.362 8.919 -0.557 RESID 5 (S): N 117.132 117.132 113.577 3.555 RESID 5 (S): H 8.140 8.140 7.468 0.672 RESID 6 (P): HA 4.368 4.368 4.306 0.062 RESID 6 (P): C 176.615 176.615 176.703 -0.088 RESID 6 (P): CA 63.559 63.559 64.570 -1.012 RESID 7 (E): N 120.183 120.183 113.772 6.411 RESID 7 (E): HA 4.253 4.253 4.046 0.207 RESID 7 (E): C 175.034 175.034 174.003 1.031 RESID 7 (E): CA 56.605 56.605 57.303 -0.698 RESID 7 (E): CB 30.296 30.296 29.558 0.738 RESID 7 (E): H 8.363 8.363 8.485 -0.122 RESID 8 (F): N 122.573 122.573 124.374 -1.801 RESID 8 (F): HA 5.174 5.174 5.469 -0.295 RESID 8 (F): C 174.747 174.747 173.800 0.947 RESID 8 (F): CA 56.975 56.975 56.901 0.074 RESID 8 (F): CB 41.854 41.854 41.041 0.813 RESID 8 (F): H 7.862 7.862 8.343 -0.481 RESID 9 (M): N 127.566 127.566 127.244 0.322 RESID 9 (M): HA 4.073 4.073 4.618 -0.545 RESID 9 (M): C 171.163 171.163 173.012 -1.849 RESID 9 (M): CA 54.666 54.666 53.586 1.080 RESID 9 (M): CB 34.935 34.935 35.079 -0.144 RESID 9 (M): H 7.824 7.824 8.137 -0.313 RESID 10 (E): N 118.934 118.934 123.794 -4.860 RESID 10 (E): HA 5.587 5.587 5.131 0.456 RESID 10 (E): C 174.834 174.834 175.436 -0.602 RESID 10 (E): CA 53.420 53.420 53.657 -0.237 RESID 10 (E): CB 32.552 32.552 32.956 -0.404 RESID 10 (E): H 7.673 7.673 8.307 -0.634 RESID 11 (G): N 108.503 108.503 108.667 -0.164 RESID 11 (G): C 170.871 170.871 172.603 -1.732 RESID 11 (G): CA 45.112 45.112 44.693 0.419 RESID 11 (G): H 7.960 7.960 8.418 -0.458 RESID 12 (V): N 119.772 119.772 120.221 -0.449 RESID 12 (V): HA 4.389 4.389 4.216 0.173 RESID 12 (V): C 177.803 177.803 174.470 3.333 RESID 12 (V): CA 62.456 62.456 63.426 -0.970 RESID 12 (V): CB 33.166 33.166 32.306 0.860 RESID 12 (V): H 8.423 8.423 8.496 -0.073 RESID 13 (L): N 126.035 126.035 130.189 -4.154 RESID 13 (L): HA 4.358 4.358 4.722 -0.364 RESID 13 (L): C 175.356 175.356 175.464 -0.108 RESID 13 (L): CA 54.191 54.191 53.038 1.153 RESID 13 (L): CB 46.411 46.411 44.704 1.707 RESID 13 (L): H 8.629 8.629 8.680 -0.051 RESID 14 (Y): N 119.274 119.274 126.408 -7.134 RESID 14 (Y): HA 4.992 4.992 4.659 0.333 RESID 14 (Y): C 174.995 174.995 176.378 -1.383 RESID 14 (Y): CA 57.627 57.627 56.184 1.443 RESID 14 (Y): CB 39.433 39.433 38.783 0.650 RESID 14 (Y): H 9.012 9.012 8.383 0.629 RESID 15 (K): N 124.274 124.274 120.178 4.096 RESID 15 (K): HA 5.468 5.468 4.713 0.755 RESID 15 (K): C 175.828 175.828 174.865 0.963 RESID 15 (K): CA 54.120 54.120 54.586 -0.466 RESID 15 (K): CB 37.214 37.214 35.464 1.750 RESID 15 (K): H 9.510 9.510 8.807 0.703 RESID 16 (W): N 129.372 129.372 127.263 2.109 RESID 16 (W): HA 3.851 3.851 5.265 -1.414 RESID 16 (W): C 175.958 175.958 176.355 -0.397 RESID 16 (W): CA 57.958 57.958 56.032 1.926 RESID 16 (W): CB 29.329 29.329 30.109 -0.780 RESID 16 (W): H 8.297 8.297 8.960 -0.663 RESID 17 (T): N 121.104 121.104 119.363 1.741 RESID 17 (T): HA 4.097 4.097 4.277 -0.180 RESID 17 (T): CA 61.412 61.412 62.665 -1.253 RESID 17 (T): CB 69.375 69.375 69.793 -0.418 RESID 17 (T): H 6.741 6.741 8.310 -1.569 RESID 18 (N): N 115.691 115.691 116.387 -0.696 RESID 18 (N): HA 4.002 4.002 4.410 -0.408 RESID 18 (N): CA 52.069 52.069 52.458 -0.389 RESID 18 (N): CB 39.292 39.292 39.886 -0.594 RESID 18 (N): H 7.343 7.343 6.889 0.454 RESID 19 (Y): N 115.718 115.718 120.945 -5.227 RESID 19 (Y): HA 4.268 4.268 4.163 0.105 RESID 19 (Y): C 176.094 176.094 175.852 0.242 RESID 19 (Y): CA 60.745 60.745 60.994 -0.249 RESID 19 (Y): CB 37.868 37.868 38.669 -0.801 RESID 19 (Y): H 8.291 8.291 8.738 -0.447 RESID 20 (L): N 121.168 121.168 117.980 3.188 RESID 20 (L): HA 4.073 4.073 4.013 0.060 RESID 20 (L): C 178.735 178.735 178.650 0.085 RESID 20 (L): CA 56.961 56.961 56.954 0.007 RESID 20 (L): CB 41.913 41.913 41.545 0.368 RESID 20 (L): H 7.831 7.831 8.200 -0.369 RESID 21 (T): N 108.546 108.546 107.508 1.038 RESID 21 (T): HA 4.139 4.139 4.116 0.023 RESID 21 (T): C 175.828 175.828 175.347 0.481 RESID 21 (T): CA 62.209 62.209 62.717 -0.508 RESID 21 (T): CB 69.227 69.227 68.796 0.431 RESID 21 (T): H 7.654 7.654 7.726 -0.072 RESID 22 (G): N 110.186 110.186 110.281 -0.095 RESID 22 (G): C 175.116 175.116 173.571 1.545 RESID 22 (G): CA 46.127 46.127 45.481 0.646 RESID 22 (G): H 7.665 7.665 8.032 -0.367 RESID 23 (W): N 127.302 127.302 123.384 3.918 RESID 23 (W): C 176.536 176.536 175.189 1.347 RESID 23 (W): CA 57.055 57.055 54.338 2.717 RESID 23 (W): CB 29.802 29.802 30.924 -1.122 RESID 23 (W): H 8.811 8.811 7.863 0.948 RESID 24 (Q): N 122.955 122.955 121.671 1.284 RESID 24 (Q): HA 5.155 5.155 4.399 0.756 RESID 24 (Q): CA 52.347 52.347 52.191 0.156 RESID 24 (Q): CB 31.409 31.409 32.327 -0.918 RESID 24 (Q): H 8.899 8.899 8.416 0.483 RESID 25 (P): HA 4.171 4.171 4.764 -0.593 RESID 25 (P): C 176.873 176.873 176.263 0.610 RESID 25 (P): CA 62.919 62.919 63.265 -0.346 RESID 25 (P): CB 31.421 31.421 31.951 -0.530 RESID 26 (R): N 123.809 123.809 123.854 -0.045 RESID 26 (R): C 173.109 173.109 175.320 -2.211 RESID 26 (R): CA 53.342 53.342 54.506 -1.164 RESID 26 (R): CB 34.104 34.104 34.871 -0.767 RESID 26 (R): H 9.011 9.011 8.380 0.631 RESID 27 (W): N 121.890 121.890 124.098 -2.208 RESID 27 (W): HA 5.053 5.053 4.781 0.272 RESID 27 (W): C 174.694 174.694 174.631 0.063 RESID 27 (W): CA 56.241 56.241 58.336 -2.095 RESID 27 (W): CB 31.263 31.263 31.043 0.220 RESID 27 (W): H 8.351 8.351 8.517 -0.166 RESID 28 (F): N 128.791 128.791 125.758 3.033 RESID 28 (F): HA 5.357 5.357 5.495 -0.138 RESID 28 (F): C 174.662 174.662 173.593 1.069 RESID 28 (F): CA 56.761 56.761 55.679 1.082 RESID 28 (F): CB 43.209 43.209 43.240 -0.031 RESID 28 (F): H 9.003 9.003 7.505 1.498 RESID 29 (V): N 117.785 117.785 123.008 -5.223 RESID 29 (V): C 174.825 174.825 173.121 1.704 RESID 29 (V): CA 61.832 61.832 60.356 1.476 RESID 29 (V): CB 36.454 36.454 36.271 0.183 RESID 29 (V): H 9.036 9.036 8.647 0.389 RESID 30 (L): N 132.216 132.216 129.999 2.217 RESID 30 (L): HA 5.283 5.283 4.997 0.285 RESID 30 (L): C 173.473 173.473 174.440 -0.967 RESID 30 (L): CA 53.255 53.255 53.275 -0.020 RESID 30 (L): CB 44.978 44.978 42.835 2.143 RESID 30 (L): H 9.531 9.531 9.225 0.306 RESID 31 (D): N 122.346 122.346 127.551 -5.205 RESID 31 (D): HA 5.122 5.122 5.482 -0.360 RESID 31 (D): C 177.018 177.018 175.925 1.093 RESID 31 (D): CA 53.744 53.744 53.831 -0.087 RESID 31 (D): CB 43.967 43.967 43.436 0.531 RESID 31 (D): H 8.488 8.488 9.094 -0.606 RESID 32 (N): N 125.904 125.904 125.201 0.703 RESID 32 (N): HA 4.389 4.389 4.502 -0.113 RESID 32 (N): CA 54.413 54.413 54.631 -0.218 RESID 32 (N): CB 37.862 37.862 37.595 0.267 RESID 32 (N): H 9.237 9.237 8.932 0.305 RESID 33 (G): N 102.880 102.880 103.490 -0.610 RESID 33 (G): C 173.274 173.274 174.079 -0.805 RESID 33 (G): CA 45.947 45.947 45.253 0.694 RESID 33 (G): H 9.027 9.027 8.699 0.328 RESID 34 (I): N 122.650 122.650 124.474 -1.824 RESID 34 (I): C 174.755 174.755 175.412 -0.657 RESID 34 (I): CA 59.277 59.277 60.593 -1.316 RESID 34 (I): CB 39.293 39.293 36.813 2.480 RESID 34 (I): H 7.934 7.934 7.671 0.263 RESID 35 (L): N 132.274 132.274 130.618 1.656 RESID 35 (L): HA 5.430 5.430 4.638 0.792 RESID 35 (L): C 175.154 175.154 174.921 0.233 RESID 35 (L): CA 53.223 53.223 53.692 -0.469 RESID 35 (L): CB 44.557 44.557 42.701 1.856 RESID 35 (L): H 9.257 9.257 9.005 0.252 RESID 36 (S): N 123.850 123.850 121.862 1.988 RESID 36 (S): HA 5.377 5.377 4.607 0.770 RESID 36 (S): C 171.941 171.941 172.121 -0.180 RESID 36 (S): CA 57.378 57.378 56.737 0.641 RESID 36 (S): CB 66.081 66.081 65.367 0.714 RESID 36 (S): H 9.657 9.657 8.723 0.934 RESID 37 (Y): N 115.856 115.856 125.509 -9.653 RESID 37 (Y): HA 5.647 5.647 4.713 0.934 RESID 37 (Y): C 172.754 172.754 172.851 -0.097 RESID 37 (Y): CA 54.712 54.712 56.251 -1.538 RESID 37 (Y): CB 39.725 39.725 40.973 -1.248 RESID 37 (Y): H 7.442 7.442 8.429 -0.987 RESID 38 (Y): N 118.122 118.122 123.790 -5.668 RESID 38 (Y): C 175.765 175.765 174.598 1.167 RESID 38 (Y): CA 56.276 56.276 56.919 -0.643 RESID 38 (Y): CB 43.323 43.323 42.011 1.312 RESID 38 (Y): H 9.079 9.079 8.744 0.335 RESID 39 (D): N 122.199 122.199 119.121 3.078 RESID 39 (D): HA 4.605 4.605 4.574 0.031 RESID 39 (D): C 176.308 176.308 176.639 -0.331 RESID 39 (D): CA 58.335 58.335 56.759 1.576 RESID 39 (D): CB 40.474 40.474 41.595 -1.121 RESID 39 (D): H 9.455 9.455 8.577 0.878 RESID 40 (S): N 107.524 107.524 113.676 -6.152 RESID 40 (S): HA 4.542 4.542 4.834 -0.292 RESID 40 (S): C 173.730 173.730 174.696 -0.966 RESID 40 (S): CA 57.306 57.306 57.253 0.053 RESID 40 (S): CB 65.573 65.573 66.020 -0.447 RESID 40 (S): H 7.482 7.482 8.215 -0.733 RESID 41 (Q): N 123.420 123.420 119.517 3.903 RESID 41 (Q): HA 2.474 2.474 2.894 -0.420 RESID 41 (Q): C 177.036 177.036 175.807 1.229 RESID 41 (Q): CA 58.321 58.321 57.399 0.922 RESID 41 (Q): CB 27.164 27.164 27.984 -0.820 RESID 41 (Q): H 8.808 8.808 8.590 0.218 RESID 42 (D): N 116.813 116.813 117.278 -0.465 RESID 42 (D): HA 4.253 4.253 4.483 -0.230 RESID 42 (D): C 176.577 176.577 176.759 -0.182 RESID 42 (D): CA 55.803 55.803 55.542 0.261 RESID 42 (D): CB 40.541 40.541 40.832 -0.291 RESID 42 (D): H 7.736 7.736 8.106 -0.370 RESID 43 (D): N 117.372 117.372 119.408 -2.036 RESID 43 (D): C 177.159 177.159 177.853 -0.694 RESID 43 (D): CA 54.786 54.786 56.397 -1.611 RESID 43 (D): CB 42.605 42.605 40.822 1.783 RESID 43 (D): H 7.357 7.357 7.570 -0.213 RESID 44 (V): N 121.936 121.936 117.977 3.959 RESID 44 (V): HA 3.343 3.343 2.378 0.965 RESID 44 (V): C 178.207 178.207 176.744 1.463 RESID 44 (V): CA 65.373 65.373 65.008 0.365 RESID 44 (V): CB 31.107 31.107 30.657 0.450 RESID 44 (V): H 7.038 7.038 7.708 -0.670 RESID 45 (C): N 115.418 115.418 114.545 0.873 RESID 45 (C): HA 4.417 4.417 4.087 0.330 RESID 45 (C): C 175.120 175.120 176.215 -1.095 RESID 45 (C): CA 59.226 59.226 61.334 -2.108 RESID 45 (C): CB 27.083 27.083 27.526 -0.443 RESID 45 (C): H 8.107 8.107 7.932 0.175 RESID 46 (K): N 121.812 121.812 119.102 2.710 RESID 46 (K): HA 4.402 4.402 4.629 -0.227 RESID 46 (K): C 177.057 177.057 177.637 -0.580 RESID 46 (K): CA 56.851 56.851 55.744 1.107 RESID 46 (K): CB 33.116 33.116 33.477 -0.361 RESID 46 (K): H 7.826 7.826 7.671 0.155 RESID 47 (G): N 107.480 107.480 109.084 -1.604 RESID 47 (G): C 173.017 173.017 175.701 -2.684 RESID 47 (G): CA 44.270 44.270 46.428 -2.158 RESID 47 (G): H 7.727 7.727 8.172 -0.445 RESID 48 (S): N 116.349 116.349 118.793 -2.444 RESID 48 (S): HA 3.744 3.744 4.399 -0.655 RESID 48 (S): C 175.219 175.219 174.847 0.372 RESID 48 (S): CA 58.048 58.048 59.146 -1.098 RESID 48 (S): CB 63.828 63.828 63.456 0.372 RESID 48 (S): H 8.459 8.459 8.589 -0.130 RESID 49 (K): N 121.212 121.212 119.101 2.111 RESID 49 (K): HA 4.139 4.139 4.034 0.105 RESID 49 (K): C 176.490 176.490 175.534 0.956 RESID 49 (K): CA 55.575 55.575 56.913 -1.338 RESID 49 (K): CB 32.202 32.202 30.754 1.448 RESID 49 (K): H 8.374 8.374 7.627 0.747 RESID 50 (G): N 106.064 106.064 106.603 -0.539 RESID 50 (G): C 170.989 170.989 172.593 -1.604 RESID 50 (G): CA 45.094 45.094 44.930 0.164 RESID 50 (G): H 6.707 6.707 8.157 -1.450 RESID 51 (S): N 113.370 113.370 119.076 -5.706 RESID 51 (S): HA 5.353 5.353 4.699 0.654 RESID 51 (S): C 172.793 172.793 173.450 -0.657 RESID 51 (S): CA 57.684 57.684 56.372 1.312 RESID 51 (S): CB 65.904 65.904 66.001 -0.097 RESID 51 (S): H 8.165 8.165 8.207 -0.042 RESID 52 (I): N 123.543 123.543 123.699 -0.156 RESID 52 (I): HA 4.203 4.203 3.970 0.233 RESID 52 (I): C 174.296 174.296 174.725 -0.429 RESID 52 (I): CA 60.232 60.232 60.765 -0.533 RESID 52 (I): CB 42.277 42.277 39.304 2.973 RESID 52 (I): H 9.291 9.291 8.861 0.430 RESID 53 (K): N 127.671 127.671 127.995 -0.324 RESID 53 (K): HA 4.418 4.418 4.552 -0.134 RESID 53 (K): C 176.204 176.204 177.011 -0.807 RESID 53 (K): CA 56.273 56.273 55.371 0.902 RESID 53 (K): CB 32.239 32.239 32.101 0.138 RESID 53 (K): H 8.442 8.442 8.743 -0.301 RESID 54 (M): N 124.264 124.264 121.837 2.427 RESID 54 (M): HA 4.565 4.565 4.369 0.196 RESID 54 (M): C 178.812 178.812 176.241 2.571 RESID 54 (M): CA 55.632 55.632 57.038 -1.406 RESID 54 (M): H 8.156 8.156 7.802 0.354 RESID 55 (A): N 119.401 119.401 120.603 -1.202 RESID 55 (A): HA 4.138 4.138 4.194 -0.056 RESID 55 (A): C 178.775 178.775 178.885 -0.110 RESID 55 (A): CA 55.027 55.027 54.285 0.742 RESID 55 (A): CB 19.320 19.320 18.623 0.697 RESID 55 (A): H 8.816 8.816 7.975 0.841 RESID 56 (V): N 106.427 106.427 113.396 -6.969 RESID 56 (V): HA 4.558 4.558 4.308 0.250 RESID 56 (V): C 175.044 175.044 175.108 -0.064 RESID 56 (V): CA 60.196 60.196 63.856 -3.660 RESID 56 (V): CB 31.832 31.832 32.719 -0.887 RESID 56 (V): H 7.126 7.126 7.427 -0.301 RESID 57 (C): N 120.020 120.020 117.435 2.585 RESID 57 (C): C 173.804 173.804 173.248 0.556 RESID 57 (C): CA 58.190 58.190 57.223 0.967 RESID 57 (C): CB 30.086 30.086 30.470 -0.384 RESID 57 (C): H 7.407 7.407 7.325 0.082 RESID 58 (E): N 124.517 124.517 119.647 4.870 RESID 58 (E): C 175.057 175.057 174.783 0.274 RESID 58 (E): CA 54.953 54.953 54.303 0.650 RESID 58 (E): CB 31.854 31.854 32.822 -0.968 RESID 58 (E): H 8.802 8.802 8.366 0.436 RESID 59 (I): N 124.328 124.328 120.862 3.466 RESID 59 (I): HA 4.616 4.616 4.301 0.315 RESID 59 (I): C 175.506 175.506 175.013 0.493 RESID 59 (I): CA 60.684 60.684 60.659 0.025 RESID 59 (I): CB 39.690 39.690 39.115 0.575 RESID 59 (I): H 8.698 8.698 8.453 0.245 RESID 60 (K): N 128.368 128.368 128.196 0.172 RESID 60 (K): C 175.590 175.590 174.876 0.714 RESID 60 (K): CA 54.620 54.620 54.090 0.530 RESID 60 (K): CB 34.844 34.844 34.208 0.636 RESID 60 (K): H 9.193 9.193 8.721 0.472 RESID 61 (V): N 125.010 125.010 120.202 4.808 RESID 61 (V): HA 4.002 4.002 4.464 -0.462 RESID 61 (V): C 175.339 175.339 173.893 1.446 RESID 61 (V): CA 62.356 62.356 60.109 2.247 RESID 61 (V): CB 33.123 33.123 34.209 -1.086 RESID 61 (V): H 8.793 8.793 8.572 0.221 RESID 62 (H): N 128.494 128.494 127.443 1.051 RESID 62 (H): HA 4.323 4.323 4.874 -0.551 RESID 62 (H): CA 58.696 58.696 55.386 3.310 RESID 62 (H): CB 32.870 32.870 31.194 1.676 RESID 62 (H): H 7.462 7.462 8.255 -0.793 RESID 63 (S): HA 4.217 4.217 4.432 -0.215 RESID 63 (S): CA 60.341 60.341 58.548 1.793 RESID 63 (S): CB 63.582 63.582 61.364 2.218 RESID 64 (A): HA 4.567 4.567 4.367 0.200 RESID 64 (A): C 176.765 176.765 176.408 0.357 RESID 64 (A): CA 53.098 53.098 52.224 0.874 RESID 64 (A): CB 20.953 20.953 20.018 0.935 RESID 65 (D): N 121.526 121.526 120.610 0.916 RESID 65 (D): C 176.373 176.373 177.012 -0.639 RESID 65 (D): CB 40.931 40.931 42.397 -1.466 RESID 65 (D): H 8.969 8.969 8.209 0.760 RESID 66 (N): N 122.414 122.414 121.716 0.698 RESID 66 (N): HA 4.534 4.534 4.433 0.101 RESID 66 (N): C 174.154 174.154 176.232 -2.078 RESID 66 (N): CA 54.138 54.138 55.506 -1.368 RESID 66 (N): CB 37.392 37.392 38.829 -1.437 RESID 66 (N): H 8.407 8.407 8.772 -0.365 RESID 67 (T): N 104.908 104.908 113.755 -8.847 RESID 67 (T): HA 4.240 4.240 4.239 0.001 RESID 67 (T): C 175.932 175.932 173.579 2.353 RESID 67 (T): CA 62.196 62.196 62.312 -0.116 RESID 67 (T): CB 69.977 69.977 66.803 3.174 RESID 67 (T): H 8.368 8.368 7.992 0.376 RESID 68 (R): N 122.715 122.715 122.614 0.101 RESID 68 (R): HA 5.055 5.055 4.777 0.278 RESID 68 (R): C 176.355 176.355 174.756 1.599 RESID 68 (R): CA 56.412 56.412 54.756 1.656 RESID 68 (R): CB 34.378 34.378 33.148 1.230 RESID 68 (R): H 7.541 7.541 8.504 -0.963 RESID 69 (M): N 120.293 120.293 120.539 -0.246 RESID 69 (M): HA 5.025 5.025 5.231 -0.206 RESID 69 (M): C 172.526 172.526 173.606 -1.080 RESID 69 (M): CA 55.311 55.311 54.926 0.385 RESID 69 (M): CB 37.154 37.154 37.266 -0.112 RESID 69 (M): H 9.035 9.035 8.203 0.832 RESID 70 (E): N 121.814 121.814 116.908 4.906 RESID 70 (E): HA 5.398 5.398 5.471 -0.073 RESID 70 (E): C 173.671 173.671 174.323 -0.652 RESID 70 (E): CA 54.472 54.472 54.851 -0.379 RESID 70 (E): CB 33.851 33.851 34.449 -0.598 RESID 70 (E): H 9.045 9.045 9.273 -0.228 RESID 71 (L): N 123.399 123.399 121.377 2.022 RESID 71 (L): HA 5.177 5.177 4.834 0.343 RESID 71 (L): C 175.506 175.506 174.778 0.728 RESID 71 (L): CA 53.288 53.288 53.727 -0.439 RESID 71 (L): CB 43.749 43.749 46.358 -2.609 RESID 71 (L): H 8.695 8.695 8.827 -0.132 RESID 72 (I): N 124.314 124.314 119.264 5.050 RESID 72 (I): HA 4.253 4.253 4.711 -0.458 RESID 72 (I): C 175.469 175.469 173.755 1.714 RESID 72 (I): CA 60.828 60.828 60.130 0.698 RESID 72 (I): CB 39.898 39.898 38.960 0.938 RESID 72 (I): H 8.978 8.978 8.502 0.476 RESID 73 (I): N 129.140 129.140 121.543 7.597 RESID 73 (I): CB 40.058 40.058 39.955 0.103 RESID 73 (I): H 8.625 8.625 8.172 0.453 RESID 74 (P): HA 4.228 4.228 4.561 -0.333 RESID 74 (P): CA 64.456 64.456 62.716 1.740 RESID 74 (P): CB 31.773 31.773 32.049 -0.276 RESID 75 (G): N 112.573 112.573 113.533 -0.960 RESID 75 (G): C 174.005 174.005 174.042 -0.037 RESID 75 (G): CA 45.558 45.558 45.764 -0.206 RESID 75 (G): H 8.703 8.703 8.817 -0.114 RESID 76 (E): N 119.016 119.016 121.157 -2.141 RESID 76 (E): C 175.916 175.916 174.634 1.282 RESID 76 (E): CA 56.271 56.271 54.710 1.561 RESID 76 (E): H 8.197 8.197 8.029 0.168 RESID 77 (Q): N 118.255 118.255 122.611 -4.356 RESID 77 (Q): HA 4.525 4.525 4.293 0.232 RESID 77 (Q): CA 55.704 55.704 55.797 -0.093 RESID 77 (Q): CB 30.981 30.981 28.328 2.654 RESID 77 (Q): H 8.285 8.285 8.445 -0.160 RESID 78 (H): N 121.575 121.575 119.387 2.188 RESID 78 (H): C 173.839 173.839 172.338 1.501 RESID 78 (H): CA 55.485 55.485 55.366 0.119 RESID 78 (H): H 8.560 8.560 7.640 0.920 RESID 79 (F): N 125.005 125.005 123.534 1.471 RESID 79 (F): C 174.351 174.351 173.577 0.774 RESID 79 (F): CA 56.285 56.285 56.537 -0.252 RESID 79 (F): CB 40.770 40.770 40.645 0.125 RESID 79 (F): H 9.087 9.087 7.691 1.396 RESID 80 (Y): N 124.361 124.361 124.058 0.303 RESID 80 (Y): HA 5.177 5.177 4.785 0.392 RESID 80 (Y): C 175.253 175.253 175.163 0.090 RESID 80 (Y): CA 56.763 56.763 56.557 0.206 RESID 80 (Y): CB 39.769 39.769 39.255 0.514 RESID 80 (Y): H 8.866 8.866 8.458 0.408 RESID 81 (M): N 120.306 120.306 118.650 1.656 RESID 81 (M): HA 5.953 5.953 5.108 0.845 RESID 81 (M): C 175.038 175.038 173.744 1.294 RESID 81 (M): CA 54.451 54.451 54.680 -0.229 RESID 81 (M): CB 38.697 38.697 36.822 1.875 RESID 81 (M): H 8.836 8.836 8.780 0.056 RESID 82 (K): N 121.222 121.222 118.946 2.276 RESID 82 (K): C 174.355 174.355 174.013 0.342 RESID 82 (K): CA 55.350 55.350 54.991 0.359 RESID 82 (K): CB 36.179 36.179 37.249 -1.070 RESID 82 (K): H 9.098 9.098 8.670 0.428 RESID 83 (A): N 126.680 126.680 122.226 4.454 RESID 83 (A): HA 4.760 4.760 4.361 0.399 RESID 83 (A): C 177.120 177.120 177.182 -0.062 RESID 83 (A): CA 49.943 49.943 50.084 -0.141 RESID 83 (A): CB 21.326 21.326 20.829 0.497 RESID 83 (A): H 8.732 8.732 8.157 0.575 RESID 84 (V): N 115.360 115.360 118.477 -3.117 RESID 84 (V): HA 3.815 3.815 2.681 1.134 RESID 84 (V): C 175.637 175.637 174.662 0.975 RESID 84 (V): CA 64.889 64.889 65.004 -0.115 RESID 84 (V): CB 32.025 32.025 31.940 0.085 RESID 84 (V): H 9.088 9.088 8.622 0.466 RESID 85 (N): N 109.626 109.626 112.152 -2.526 RESID 85 (N): HA 4.445 4.445 4.683 -0.238 RESID 85 (N): CA 52.228 52.228 52.504 -0.276 RESID 85 (N): CB 39.666 39.666 40.398 -0.732 RESID 85 (N): H 7.255 7.255 7.381 -0.126 RESID 86 (A): N 122.120 122.120 122.145 -0.025 RESID 86 (A): HA 4.174 4.174 4.253 -0.079 RESID 86 (A): C 180.174 180.174 178.720 1.454 RESID 86 (A): CA 55.112 55.112 55.261 -0.149 RESID 86 (A): CB 18.729 18.729 19.006 -0.278 RESID 86 (A): H 8.640 8.640 8.548 0.092 RESID 87 (A): N 124.182 124.182 119.751 4.431 RESID 87 (A): HA 4.181 4.181 4.065 0.116 RESID 87 (A): C 181.170 181.170 179.066 2.104 RESID 87 (A): CA 55.166 55.166 54.174 0.992 RESID 87 (A): CB 17.654 17.654 18.013 -0.359 RESID 87 (A): H 8.360 8.360 8.455 -0.095 RESID 88 (E): N 119.969 119.969 120.209 -0.240 RESID 88 (E): HA 4.238 4.238 3.988 0.250 RESID 88 (E): C 178.862 178.862 178.542 0.320 RESID 88 (E): CA 59.248 59.248 59.523 -0.275 RESID 88 (E): CB 29.937 29.937 29.121 0.816 RESID 88 (E): H 8.720 8.720 8.723 -0.003 RESID 89 (R): N 119.258 119.258 120.117 -0.859 RESID 89 (R): HA 3.759 3.759 4.173 -0.414 RESID 89 (R): C 177.540 177.540 178.495 -0.955 RESID 89 (R): CA 61.154 61.154 59.096 2.058 RESID 89 (R): CB 29.703 29.703 29.871 -0.168 RESID 89 (R): H 7.908 7.908 7.622 0.286 RESID 90 (Q): N 118.561 118.561 119.050 -0.489 RESID 90 (Q): HA 4.009 4.009 4.024 -0.015 RESID 90 (Q): C 177.400 177.400 178.199 -0.799 RESID 90 (Q): CA 59.104 59.104 59.166 -0.062 RESID 90 (Q): CB 27.780 27.780 28.365 -0.585 RESID 90 (Q): H 8.030 8.030 7.926 0.104 RESID 91 (R): N 118.108 118.108 118.956 -0.848 RESID 91 (R): HA 3.938 3.938 3.787 0.151 RESID 91 (R): C 179.997 179.997 178.686 1.311 RESID 91 (R): CA 59.787 59.787 59.364 0.423 RESID 91 (R): CB 30.409 30.409 29.727 0.682 RESID 91 (R): H 7.673 7.673 8.501 -0.828 RESID 92 (W): N 119.458 119.458 118.769 0.689 RESID 92 (W): HA 4.093 4.093 4.378 -0.285 RESID 92 (W): C 178.123 178.123 178.705 -0.582 RESID 92 (W): CA 61.653 61.653 60.508 1.145 RESID 92 (W): CB 28.981 28.981 29.321 -0.340 RESID 92 (W): H 7.863 7.863 7.612 0.251 RESID 93 (L): N 120.008 120.008 119.042 0.966 RESID 93 (L): HA 3.957 3.957 4.015 -0.058 RESID 93 (L): C 180.904 180.904 179.734 1.170 RESID 93 (L): CA 58.720 58.720 57.669 1.051 RESID 93 (L): CB 41.501 41.501 40.230 1.271 RESID 93 (L): H 8.974 8.974 8.050 0.924 RESID 94 (V): N 120.390 120.390 120.251 0.139 RESID 94 (V): HA 3.661 3.661 3.548 0.113 RESID 94 (V): C 178.715 178.715 177.962 0.753 RESID 94 (V): CA 66.320 66.320 67.264 -0.944 RESID 94 (V): CB 31.862 31.862 31.242 0.620 RESID 94 (V): H 8.189 8.189 8.590 -0.401 RESID 95 (A): N 123.931 123.931 121.083 2.848 RESID 95 (A): HA 4.090 4.090 4.217 -0.127 RESID 95 (A): C 180.143 180.143 179.890 0.253 RESID 95 (A): CA 55.408 55.408 54.738 0.670 RESID 95 (A): CB 18.829 18.829 18.512 0.317 RESID 95 (A): H 7.281 7.281 7.593 -0.312 RESID 96 (L): N 118.121 118.121 119.065 -0.944 RESID 96 (L): HA 3.984 3.984 3.914 0.070 RESID 96 (L): C 179.370 179.370 179.503 -0.133 RESID 96 (L): CA 57.757 57.757 57.909 -0.152 RESID 96 (L): CB 41.838 41.838 41.890 -0.052 RESID 96 (L): H 9.338 9.338 8.744 0.594 RESID 97 (G): N 105.829 105.829 103.087 2.742 RESID 97 (G): C 176.391 176.391 175.409 0.982 RESID 97 (G): CA 46.627 46.627 45.995 0.632 RESID 97 (G): H 8.228 8.228 8.174 0.054 RESID 98 (S): N 117.592 117.592 116.726 0.866 RESID 98 (S): HA 4.353 4.353 4.170 0.183 RESID 98 (S): C 176.016 176.016 175.895 0.121 RESID 98 (S): CA 60.876 60.876 61.139 -0.263 RESID 98 (S): CB 63.110 63.110 63.106 0.004 RESID 98 (S): H 7.991 7.991 7.767 0.224 RESID 99 (S): N 116.943 116.943 116.453 0.490 RESID 99 (S): HA 4.334 4.334 4.644 -0.310 RESID 99 (S): C 175.349 175.349 175.960 -0.611 RESID 99 (S): CA 60.584 60.584 60.956 -0.372 RESID 99 (S): CB 63.867 63.867 63.636 0.231 RESID 99 (S): H 7.966 7.966 7.737 0.229 RESID 100 (K): N 119.689 119.689 121.513 -1.824 RESID 100 (K): HA 4.063 4.063 4.321 -0.258 RESID 100 (K): C 176.818 176.818 177.970 -1.152 RESID 100 (K): CA 57.839 57.839 56.800 1.039 RESID 100 (K): CB 32.238 32.238 32.116 0.122 RESID 100 (K): H 7.708 7.708 7.903 -0.195 RESID 101 (A): N 122.140 122.140 122.619 -0.479 RESID 101 (A): HA 4.291 4.291 4.106 0.185 RESID 101 (A): C 177.833 177.833 178.290 -0.457 RESID 101 (A): CA 53.194 53.194 54.536 -1.342 RESID 101 (A): CB 19.071 19.071 18.027 1.044 RESID 101 (A): H 7.826 7.826 8.086 -0.260 RESID 102 (C): N 117.529 117.529 115.713 1.816 RESID 102 (C): HA 4.454 4.454 4.687 -0.233 RESID 102 (C): C 174.839 174.839 173.718 1.121 RESID 102 (C): CA 59.257 59.257 57.835 1.422 RESID 102 (C): CB 27.686 27.686 28.257 -0.571 RESID 102 (C): H 7.997 7.997 8.084 -0.087 RESID 103 (L): N 124.244 124.244 124.139 0.105 RESID 103 (L): HA 4.475 4.475 4.610 -0.135 RESID 103 (L): C 177.470 177.470 177.176 0.294 RESID 103 (L): CA 55.411 55.411 54.003 1.408 RESID 103 (L): CB 42.307 42.307 42.562 -0.256 RESID 103 (L): H 8.201 8.201 8.017 0.184 RESID 104 (T): N 114.544 114.544 115.061 -0.517 RESID 104 (T): HA 4.359 4.359 4.299 0.060 RESID 104 (T): C 174.069 174.069 175.138 -1.069 RESID 104 (T): CA 61.954 61.954 63.207 -1.253 RESID 104 (T): CB 69.880 69.880 69.872 0.008 RESID 104 (T): H 8.084 8.084 8.601 -0.517 RESID 105 (D): N 123.310 123.310 121.645 1.665 RESID 105 (D): C 176.348 176.348 175.064 1.284 RESID 105 (D): CA 54.445 54.445 54.650 -0.205 RESID 105 (D): CB 41.245 41.245 43.160 -1.915 RESID 105 (D): H 8.340 8.340 8.501 -0.161 RESID 106 (T): N 115.066 115.066 114.408 0.658 RESID 106 (T): HA 4.329 4.329 4.666 -0.337 RESID 106 (T): C 174.532 174.532 173.175 1.357 RESID 106 (T): CA 62.010 62.010 61.214 0.796 RESID 106 (T): CB 69.646 69.646 71.262 -1.616 RESID 106 (T): H 8.127 8.127 7.950 0.177 RESID 107 (R): N 124.233 124.233 126.657 -2.424 RESID 107 (R): HA 4.419 4.419 4.223 0.196 RESID 107 (R): C 175.750 175.750 175.334 0.416 RESID 107 (R): CA 56.332 56.332 57.594 -1.262 RESID 107 (R): CB 30.732 30.732 30.901 -0.169 RESID 107 (R): H 8.358 8.358 8.397 -0.039 N HA C CA CB H RESID 3 (L): 8.020 -0.202 0.513 1.796 -4.088 1.160 RESID 4 (G): 1.101 ----- -0.467 -0.613 ----- -0.557 RESID 5 (S): 3.555 ----- ----- ----- ----- 0.672 RESID 6 (P): ----- 0.062 -0.088 -1.012 ----- ----- RESID 7 (E): 6.411 0.207 1.031 -0.698 0.738 -0.122 RESID 8 (F): -1.801 -0.295 0.947 0.074 0.813 -0.481 RESID 9 (M): 0.322 -0.545 -1.849 1.080 -0.144 -0.313 RESID 10 (E): -4.860 0.456 -0.602 -0.237 -0.404 -0.634 RESID 11 (G): -0.164 ----- -1.732 0.419 ----- -0.458 RESID 12 (V): -0.449 0.173 3.333 -0.970 0.860 -0.073 RESID 13 (L): -4.154 -0.364 -0.108 1.153 1.707 -0.051 RESID 14 (Y): -7.134 0.333 -1.383 1.443 0.650 0.629 RESID 15 (K): 4.096 0.755 0.963 -0.466 1.750 0.703 RESID 16 (W): 2.109 -1.414 -0.397 1.926 -0.780 -0.663 RESID 17 (T): 1.741 -0.180 ----- -1.253 -0.418 -1.569 RESID 18 (N): -0.696 -0.408 ----- -0.389 -0.594 0.454 RESID 19 (Y): -5.227 0.105 0.242 -0.249 -0.801 -0.447 RESID 20 (L): 3.188 0.060 0.085 0.007 0.368 -0.369 RESID 21 (T): 1.038 0.023 0.481 -0.508 0.431 -0.072 RESID 22 (G): -0.095 ----- 1.545 0.646 ----- -0.367 RESID 23 (W): 3.918 ----- 1.347 2.717 -1.122 0.948 RESID 24 (Q): 1.284 0.756 ----- 0.156 -0.918 0.483 RESID 25 (P): ----- -0.593 0.610 -0.346 -0.530 ----- RESID 26 (R): -0.045 ----- -2.211 -1.164 -0.767 0.631 RESID 27 (W): -2.208 0.272 0.063 -2.095 0.220 -0.166 RESID 28 (F): 3.033 -0.138 1.069 1.082 -0.031 1.498 RESID 29 (V): -5.223 ----- 1.704 1.476 0.183 0.389 RESID 30 (L): 2.217 0.285 -0.967 -0.020 2.143 0.306 RESID 31 (D): -5.205 -0.360 1.093 -0.087 0.531 -0.606 RESID 32 (N): 0.703 -0.113 ----- -0.218 0.267 0.305 RESID 33 (G): -0.610 ----- -0.805 0.694 ----- 0.328 RESID 34 (I): -1.824 ----- -0.657 -1.316 2.480 0.263 RESID 35 (L): 1.656 0.792 0.233 -0.469 1.856 0.252 RESID 36 (S): 1.988 0.770 -0.180 0.641 0.714 0.934 RESID 37 (Y): -9.653 0.934 -0.097 -1.538 -1.248 -0.987 RESID 38 (Y): -5.668 ----- 1.167 -0.643 1.312 0.335 RESID 39 (D): 3.078 0.031 -0.331 1.576 -1.121 0.878 RESID 40 (S): -6.152 -0.292 -0.966 0.053 -0.447 -0.733 RESID 41 (Q): 3.903 -0.420 1.229 0.922 -0.820 0.218 RESID 42 (D): -0.465 -0.230 -0.182 0.261 -0.291 -0.370 RESID 43 (D): -2.036 ----- -0.694 -1.611 1.783 -0.213 RESID 44 (V): 3.959 0.965 1.463 0.365 0.450 -0.670 RESID 45 (C): 0.873 0.330 -1.095 -2.108 -0.443 0.175 RESID 46 (K): 2.710 -0.227 -0.580 1.107 -0.361 0.155 RESID 47 (G): -1.604 ----- -2.684 -2.158 ----- -0.445 RESID 48 (S): -2.444 -0.655 0.372 -1.098 0.372 -0.130 RESID 49 (K): 2.111 0.105 0.956 -1.338 1.448 0.747 RESID 50 (G): -0.539 ----- -1.604 0.164 ----- -1.450 RESID 51 (S): -5.706 0.654 -0.657 1.312 -0.097 -0.042 RESID 52 (I): -0.156 0.233 -0.429 -0.533 2.973 0.430 RESID 53 (K): -0.324 -0.134 -0.807 0.902 0.138 -0.301 RESID 54 (M): 2.427 0.196 2.571 -1.406 ----- 0.354 RESID 55 (A): -1.202 -0.056 -0.110 0.742 0.697 0.841 RESID 56 (V): -6.969 0.250 -0.064 -3.660 -0.887 -0.301 RESID 57 (C): 2.585 ----- 0.556 0.967 -0.384 0.082 RESID 58 (E): 4.870 ----- 0.274 0.650 -0.968 0.436 RESID 59 (I): 3.466 0.315 0.493 0.025 0.575 0.245 RESID 60 (K): 0.172 ----- 0.714 0.530 0.636 0.472 RESID 61 (V): 4.808 -0.462 1.446 2.247 -1.086 0.221 RESID 62 (H): 1.051 -0.551 ----- 3.310 1.676 -0.793 RESID 63 (S): ----- -0.215 ----- 1.793 2.218 ----- RESID 64 (A): ----- 0.200 0.357 0.874 0.935 ----- RESID 65 (D): 0.916 ----- -0.639 ----- -1.466 0.760 RESID 66 (N): 0.698 0.101 -2.078 -1.368 -1.437 -0.365 RESID 67 (T): -8.847 0.001 2.353 -0.116 3.174 0.376 RESID 68 (R): 0.101 0.278 1.599 1.656 1.230 -0.963 RESID 69 (M): -0.246 -0.206 -1.080 0.385 -0.112 0.832 RESID 70 (E): 4.906 -0.073 -0.652 -0.379 -0.598 -0.228 RESID 71 (L): 2.022 0.343 0.728 -0.439 -2.609 -0.132 RESID 72 (I): 5.050 -0.458 1.714 0.698 0.938 0.476 RESID 73 (I): 7.597 ----- ----- ----- 0.103 0.453 RESID 74 (P): ----- -0.333 ----- 1.740 -0.276 ----- RESID 75 (G): -0.960 ----- -0.037 -0.206 ----- -0.114 RESID 76 (E): -2.141 ----- 1.282 1.561 ----- 0.168 RESID 77 (Q): -4.356 0.232 ----- -0.093 2.654 -0.160 RESID 78 (H): 2.188 ----- 1.501 0.119 ----- 0.920 RESID 79 (F): 1.471 ----- 0.774 -0.252 0.125 1.396 RESID 80 (Y): 0.303 0.392 0.090 0.206 0.514 0.408 RESID 81 (M): 1.656 0.845 1.294 -0.229 1.875 0.056 RESID 82 (K): 2.276 ----- 0.342 0.359 -1.070 0.428 RESID 83 (A): 4.454 0.399 -0.062 -0.141 0.497 0.575 RESID 84 (V): -3.117 1.134 0.975 -0.115 0.085 0.466 RESID 85 (N): -2.526 -0.238 ----- -0.276 -0.732 -0.126 RESID 86 (A): -0.025 -0.079 1.454 -0.149 -0.278 0.092 RESID 87 (A): 4.431 0.116 2.104 0.992 -0.359 -0.095 RESID 88 (E): -0.240 0.250 0.320 -0.275 0.816 -0.003 RESID 89 (R): -0.859 -0.414 -0.955 2.058 -0.168 0.286 RESID 90 (Q): -0.489 -0.015 -0.799 -0.062 -0.585 0.104 RESID 91 (R): -0.848 0.151 1.311 0.423 0.682 -0.828 RESID 92 (W): 0.689 -0.285 -0.582 1.145 -0.340 0.251 RESID 93 (L): 0.966 -0.058 1.170 1.051 1.271 0.924 RESID 94 (V): 0.139 0.113 0.753 -0.944 0.620 -0.401 RESID 95 (A): 2.848 -0.127 0.253 0.670 0.317 -0.312 RESID 96 (L): -0.944 0.070 -0.133 -0.152 -0.052 0.594 RESID 97 (G): 2.742 ----- 0.982 0.632 ----- 0.054 RESID 98 (S): 0.866 0.183 0.121 -0.263 0.004 0.224 RESID 99 (S): 0.490 -0.310 -0.611 -0.372 0.231 0.229 RESID 100 (K): -1.824 -0.258 -1.152 1.039 0.122 -0.195 RESID 101 (A): -0.479 0.185 -0.457 -1.342 1.044 -0.260 RESID 102 (C): 1.816 -0.233 1.121 1.422 -0.571 -0.087 RESID 103 (L): 0.105 -0.135 0.294 1.408 -0.256 0.184 RESID 104 (T): -0.517 0.060 -1.069 -1.253 0.008 -0.517 RESID 105 (D): 1.665 ----- 1.284 -0.205 -1.915 -0.161 RESID 106 (T): 0.658 -0.337 1.357 0.796 -1.616 0.177 RESID 107 (R): -2.424 0.196 0.416 -1.262 -0.169 -0.039 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 100 Average Difference: -0.200 +/- 3.307 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 96 Average Difference: -0.054 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 95 Average Difference: -0.227 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 102 Average Difference: -0.131 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 92 Average Difference: -0.151 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 100 Average Difference: -0.076 +/- 0.556 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 175.541 1.386 RESID 3 (L): N 122.440 122.440 110.998 11.442 RESID 3 (L): HA 4.309 4.309 5.251 -0.942 RESID 3 (L): C 177.798 177.798 175.868 1.930 RESID 3 (L): CA 55.500 55.500 52.181 3.319 RESID 3 (L): CB 42.110 42.110 45.733 -3.623 RESID 3 (L): H 8.461 8.461 7.183 1.278 RESID 4 (G): N 110.100 110.100 106.613 3.487 RESID 4 (G): C 173.722 173.722 174.608 -0.886 RESID 4 (G): CA 45.281 45.281 44.630 0.651 RESID 4 (G): H 8.362 8.362 8.152 0.210 RESID 5 (S): N 117.132 117.132 121.355 -4.223 RESID 5 (S): H 8.140 8.140 8.547 -0.407 RESID 6 (P): HA 4.368 4.368 4.568 -0.200 RESID 6 (P): C 176.615 176.615 176.286 0.329 RESID 6 (P): CA 63.559 63.559 63.091 0.468 RESID 7 (E): N 120.183 120.183 120.680 -0.497 RESID 7 (E): HA 4.253 4.253 4.324 -0.071 RESID 7 (E): C 175.034 175.034 174.818 0.216 RESID 7 (E): CA 56.605 56.605 57.380 -0.775 RESID 7 (E): CB 30.296 30.296 29.605 0.691 RESID 7 (E): H 8.363 8.363 7.815 0.548 RESID 8 (F): N 122.573 122.573 125.835 -3.262 RESID 8 (F): HA 5.174 5.174 5.395 -0.221 RESID 8 (F): C 174.747 174.747 173.908 0.839 RESID 8 (F): CA 56.975 56.975 57.073 -0.098 RESID 8 (F): CB 41.854 41.854 41.736 0.118 RESID 8 (F): H 7.862 7.862 8.468 -0.606 RESID 9 (M): N 127.566 127.566 127.893 -0.327 RESID 9 (M): HA 4.073 4.073 4.734 -0.661 RESID 9 (M): C 171.163 171.163 173.644 -2.481 RESID 9 (M): CA 54.666 54.666 53.691 0.975 RESID 9 (M): CB 34.935 34.935 34.427 0.508 RESID 9 (M): H 7.824 7.824 8.061 -0.237 RESID 10 (E): N 118.934 118.934 125.879 -6.945 RESID 10 (E): HA 5.587 5.587 5.339 0.248 RESID 10 (E): C 174.834 174.834 175.229 -0.395 RESID 10 (E): CA 53.420 53.420 53.850 -0.430 RESID 10 (E): CB 32.552 32.552 32.147 0.405 RESID 10 (E): H 7.673 7.673 8.563 -0.890 RESID 11 (G): N 108.503 108.503 108.794 -0.291 RESID 11 (G): C 170.871 170.871 171.925 -1.054 RESID 11 (G): CA 45.112 45.112 44.637 0.475 RESID 11 (G): H 7.960 7.960 8.412 -0.452 RESID 12 (V): N 119.772 119.772 119.664 0.108 RESID 12 (V): HA 4.389 4.389 4.416 -0.027 RESID 12 (V): C 177.803 177.803 174.516 3.287 RESID 12 (V): CA 62.456 62.456 63.028 -0.572 RESID 12 (V): CB 33.166 33.166 32.662 0.504 RESID 12 (V): H 8.423 8.423 8.408 0.015 RESID 13 (L): N 126.035 126.035 128.561 -2.526 RESID 13 (L): HA 4.358 4.358 4.659 -0.301 RESID 13 (L): C 175.356 175.356 174.824 0.532 RESID 13 (L): CA 54.191 54.191 53.075 1.116 RESID 13 (L): CB 46.411 46.411 44.603 1.808 RESID 13 (L): H 8.629 8.629 8.793 -0.164 RESID 14 (Y): N 119.274 119.274 126.867 -7.593 RESID 14 (Y): HA 4.992 4.992 4.295 0.697 RESID 14 (Y): C 174.995 174.995 174.819 0.176 RESID 14 (Y): CA 57.627 57.627 58.165 -0.538 RESID 14 (Y): CB 39.433 39.433 36.657 2.776 RESID 14 (Y): H 9.012 9.012 9.024 -0.012 RESID 15 (K): N 124.274 124.274 124.626 -0.352 RESID 15 (K): HA 5.468 5.468 4.586 0.882 RESID 15 (K): C 175.828 175.828 175.038 0.790 RESID 15 (K): CA 54.120 54.120 54.992 -0.872 RESID 15 (K): CB 37.214 37.214 34.899 2.315 RESID 15 (K): H 9.510 9.510 8.652 0.858 RESID 16 (W): N 129.372 129.372 128.906 0.466 RESID 16 (W): HA 3.851 3.851 4.892 -1.041 RESID 16 (W): C 175.958 175.958 176.072 -0.114 RESID 16 (W): CA 57.958 57.958 56.871 1.087 RESID 16 (W): CB 29.329 29.329 29.834 -0.505 RESID 16 (W): H 8.297 8.297 9.243 -0.946 RESID 17 (T): N 121.104 121.104 123.182 -2.078 RESID 17 (T): HA 4.097 4.097 4.241 -0.144 RESID 17 (T): CA 61.412 61.412 60.969 0.443 RESID 17 (T): CB 69.375 69.375 67.171 2.204 RESID 17 (T): H 6.741 6.741 8.047 -1.306 RESID 18 (N): N 115.691 115.691 119.444 -3.753 RESID 18 (N): HA 4.002 4.002 4.457 -0.455 RESID 18 (N): CA 52.069 52.069 54.379 -2.310 RESID 18 (N): CB 39.292 39.292 38.061 1.231 RESID 18 (N): H 7.343 7.343 8.011 -0.668 RESID 19 (Y): N 115.718 115.718 116.292 -0.574 RESID 19 (Y): HA 4.268 4.268 4.584 -0.316 RESID 19 (Y): C 176.094 176.094 176.026 0.068 RESID 19 (Y): CA 60.745 60.745 59.634 1.111 RESID 19 (Y): CB 37.868 37.868 38.140 -0.272 RESID 19 (Y): H 8.291 8.291 8.805 -0.514 RESID 20 (L): N 121.168 121.168 120.744 0.424 RESID 20 (L): HA 4.073 4.073 3.874 0.199 RESID 20 (L): C 178.735 178.735 178.125 0.610 RESID 20 (L): CA 56.961 56.961 56.680 0.281 RESID 20 (L): CB 41.913 41.913 41.632 0.281 RESID 20 (L): H 7.831 7.831 7.690 0.141 RESID 21 (T): N 108.546 108.546 108.178 0.368 RESID 21 (T): HA 4.139 4.139 4.306 -0.168 RESID 21 (T): C 175.828 175.828 175.539 0.289 RESID 21 (T): CA 62.209 62.209 61.570 0.639 RESID 21 (T): CB 69.227 69.227 70.858 -1.631 RESID 21 (T): H 7.654 7.654 7.339 0.315 RESID 22 (G): N 110.186 110.186 110.855 -0.669 RESID 22 (G): C 175.116 175.116 173.674 1.442 RESID 22 (G): CA 46.127 46.127 44.430 1.697 RESID 22 (G): H 7.665 7.665 7.699 -0.034 RESID 23 (W): N 127.302 127.302 118.924 8.378 RESID 23 (W): C 176.536 176.536 175.362 1.174 RESID 23 (W): CA 57.055 57.055 59.104 -2.049 RESID 23 (W): CB 29.802 29.802 29.067 0.735 RESID 23 (W): H 8.811 8.811 8.701 0.110 RESID 24 (Q): N 122.955 122.955 119.210 3.745 RESID 24 (Q): HA 5.155 5.155 4.149 1.006 RESID 24 (Q): CA 52.347 52.347 54.772 -2.425 RESID 24 (Q): CB 31.409 31.409 27.447 3.962 RESID 24 (Q): H 8.899 8.899 7.709 1.190 RESID 25 (P): HA 4.171 4.171 4.452 -0.281 RESID 25 (P): C 176.873 176.873 176.110 0.763 RESID 25 (P): CA 62.919 62.919 61.909 1.010 RESID 25 (P): CB 31.421 31.421 30.807 0.614 RESID 26 (R): N 123.809 123.809 123.378 0.431 RESID 26 (R): C 173.109 173.109 175.883 -2.774 RESID 26 (R): CA 53.342 53.342 54.238 -0.896 RESID 26 (R): CB 34.104 34.104 33.741 0.363 RESID 26 (R): H 9.011 9.011 8.190 0.821 RESID 27 (W): N 121.890 121.890 124.322 -2.432 RESID 27 (W): HA 5.053 5.053 4.759 0.294 RESID 27 (W): C 174.694 174.694 174.810 -0.116 RESID 27 (W): CA 56.241 56.241 57.057 -0.816 RESID 27 (W): CB 31.263 31.263 29.891 1.372 RESID 27 (W): H 8.351 8.351 8.540 -0.189 RESID 28 (F): N 128.791 128.791 128.978 -0.187 RESID 28 (F): HA 5.357 5.357 5.279 0.078 RESID 28 (F): C 174.662 174.662 174.292 0.370 RESID 28 (F): CA 56.761 56.761 56.554 0.207 RESID 28 (F): CB 43.209 43.209 41.148 2.061 RESID 28 (F): H 9.003 9.003 8.324 0.679 RESID 29 (V): N 117.785 117.785 123.069 -5.284 RESID 29 (V): C 174.825 174.825 173.199 1.626 RESID 29 (V): CA 61.832 61.832 60.140 1.692 RESID 29 (V): CB 36.454 36.454 36.334 0.120 RESID 29 (V): H 9.036 9.036 9.113 -0.077 RESID 30 (L): N 132.216 132.216 129.539 2.677 RESID 30 (L): HA 5.283 5.283 5.286 -0.003 RESID 30 (L): C 173.473 173.473 174.491 -1.018 RESID 30 (L): CA 53.255 53.255 52.831 0.424 RESID 30 (L): CB 44.978 44.978 42.717 2.261 RESID 30 (L): H 9.531 9.531 9.145 0.386 RESID 31 (D): N 122.346 122.346 124.566 -2.220 RESID 31 (D): HA 5.122 5.122 5.116 0.006 RESID 31 (D): C 177.018 177.018 175.742 1.276 RESID 31 (D): CA 53.744 53.744 53.303 0.441 RESID 31 (D): CB 43.967 43.967 44.157 -0.190 RESID 31 (D): H 8.488 8.488 9.053 -0.565 RESID 32 (N): N 125.904 125.904 120.912 4.992 RESID 32 (N): HA 4.389 4.389 4.277 0.112 RESID 32 (N): CA 54.413 54.413 54.652 -0.239 RESID 32 (N): CB 37.862 37.862 37.753 0.109 RESID 32 (N): H 9.237 9.237 9.193 0.044 RESID 33 (G): N 102.880 102.880 102.541 0.339 RESID 33 (G): C 173.274 173.274 173.888 -0.614 RESID 33 (G): CA 45.947 45.947 45.296 0.651 RESID 33 (G): H 9.027 9.027 8.661 0.366 RESID 34 (I): N 122.650 122.650 122.751 -0.101 RESID 34 (I): C 174.755 174.755 174.557 0.198 RESID 34 (I): CA 59.277 59.277 60.123 -0.846 RESID 34 (I): CB 39.293 39.293 38.383 0.910 RESID 34 (I): H 7.934 7.934 7.489 0.445 RESID 35 (L): N 132.274 132.274 129.764 2.510 RESID 35 (L): HA 5.430 5.430 4.805 0.625 RESID 35 (L): C 175.154 175.154 174.770 0.384 RESID 35 (L): CA 53.223 53.223 53.253 -0.030 RESID 35 (L): CB 44.557 44.557 43.126 1.431 RESID 35 (L): H 9.257 9.257 9.155 0.102 RESID 36 (S): N 123.850 123.850 122.482 1.368 RESID 36 (S): HA 5.377 5.377 4.358 1.019 RESID 36 (S): C 171.941 171.941 172.473 -0.532 RESID 36 (S): CA 57.378 57.378 56.983 0.395 RESID 36 (S): CB 66.081 66.081 64.981 1.101 RESID 36 (S): H 9.657 9.657 8.881 0.776 RESID 37 (Y): N 115.856 115.856 120.351 -4.495 RESID 37 (Y): HA 5.647 5.647 4.619 1.028 RESID 37 (Y): C 172.754 172.754 173.625 -0.871 RESID 37 (Y): CA 54.712 54.712 55.239 -0.527 RESID 37 (Y): CB 39.725 39.725 38.193 1.532 RESID 37 (Y): H 7.442 7.442 7.029 0.413 RESID 38 (Y): N 118.122 118.122 122.310 -4.188 RESID 38 (Y): C 175.765 175.765 176.350 -0.585 RESID 38 (Y): CA 56.276 56.276 56.618 -0.342 RESID 38 (Y): CB 43.323 43.323 41.142 2.181 RESID 38 (Y): H 9.079 9.079 8.959 0.120 RESID 39 (D): N 122.199 122.199 119.074 3.125 RESID 39 (D): HA 4.605 4.605 4.808 -0.203 RESID 39 (D): C 176.308 176.308 176.741 -0.433 RESID 39 (D): CA 58.335 58.335 55.864 2.471 RESID 39 (D): CB 40.474 40.474 42.252 -1.778 RESID 39 (D): H 9.455 9.455 8.989 0.466 RESID 40 (S): N 107.524 107.524 113.784 -6.260 RESID 40 (S): HA 4.542 4.542 4.798 -0.256 RESID 40 (S): C 173.730 173.730 174.776 -1.046 RESID 40 (S): CA 57.306 57.306 56.649 0.657 RESID 40 (S): CB 65.573 65.573 65.153 0.420 RESID 40 (S): H 7.482 7.482 8.556 -1.074 RESID 41 (Q): N 123.420 123.420 119.415 4.005 RESID 41 (Q): HA 2.474 2.474 3.146 -0.672 RESID 41 (Q): C 177.036 177.036 175.042 1.994 RESID 41 (Q): CA 58.321 58.321 57.336 0.985 RESID 41 (Q): CB 27.164 27.164 28.195 -1.031 RESID 41 (Q): H 8.808 8.808 8.460 0.348 RESID 42 (D): N 116.813 116.813 115.423 1.390 RESID 42 (D): HA 4.253 4.253 4.474 -0.221 RESID 42 (D): C 176.577 176.577 177.127 -0.550 RESID 42 (D): CA 55.803 55.803 54.463 1.340 RESID 42 (D): CB 40.541 40.541 40.575 -0.034 RESID 42 (D): H 7.736 7.736 7.956 -0.220 RESID 43 (D): N 117.372 117.372 121.161 -3.789 RESID 43 (D): C 177.159 177.159 177.640 -0.481 RESID 43 (D): CA 54.786 54.786 56.774 -1.988 RESID 43 (D): CB 42.605 42.605 40.699 1.906 RESID 43 (D): H 7.357 7.357 7.620 -0.263 RESID 44 (V): N 121.936 121.936 118.730 3.206 RESID 44 (V): HA 3.343 3.343 2.599 0.744 RESID 44 (V): C 178.207 178.207 176.515 1.692 RESID 44 (V): CA 65.373 65.373 65.927 -0.554 RESID 44 (V): CB 31.107 31.107 31.172 -0.065 RESID 44 (V): H 7.038 7.038 7.837 -0.799 RESID 45 (C): N 115.418 115.418 116.092 -0.674 RESID 45 (C): HA 4.417 4.417 4.159 0.258 RESID 45 (C): C 175.120 175.120 174.875 0.245 RESID 45 (C): CA 59.226 59.226 60.827 -1.601 RESID 45 (C): CB 27.083 27.083 27.375 -0.292 RESID 45 (C): H 8.107 8.107 7.694 0.413 RESID 46 (K): N 121.812 121.812 115.704 6.108 RESID 46 (K): HA 4.402 4.402 4.535 -0.133 RESID 46 (K): C 177.057 177.057 175.799 1.258 RESID 46 (K): CA 56.851 56.851 55.091 1.760 RESID 46 (K): CB 33.116 33.116 33.693 -0.577 RESID 46 (K): H 7.826 7.826 7.495 0.331 RESID 47 (G): N 107.480 107.480 109.273 -1.793 RESID 47 (G): C 173.017 173.017 174.923 -1.906 RESID 47 (G): CA 44.270 44.270 46.049 -1.779 RESID 47 (G): H 7.727 7.727 8.530 -0.803 RESID 48 (S): N 116.349 116.349 121.158 -4.809 RESID 48 (S): HA 3.744 3.744 3.996 -0.252 RESID 48 (S): C 175.219 175.219 174.369 0.850 RESID 48 (S): CA 58.048 58.048 60.848 -2.800 RESID 48 (S): CB 63.828 63.828 62.757 1.071 RESID 48 (S): H 8.459 8.459 8.849 -0.390 RESID 49 (K): N 121.212 121.212 116.211 5.001 RESID 49 (K): HA 4.139 4.139 3.905 0.234 RESID 49 (K): C 176.490 176.490 175.716 0.774 RESID 49 (K): CA 55.575 55.575 57.255 -1.680 RESID 49 (K): CB 32.202 32.202 30.545 1.657 RESID 49 (K): H 8.374 8.374 8.400 -0.026 RESID 50 (G): N 106.064 106.064 107.369 -1.305 RESID 50 (G): C 170.989 170.989 172.076 -1.087 RESID 50 (G): CA 45.094 45.094 44.405 0.689 RESID 50 (G): H 6.707 6.707 7.910 -1.203 RESID 51 (S): N 113.370 113.370 117.679 -4.309 RESID 51 (S): HA 5.353 5.353 4.250 1.103 RESID 51 (S): C 172.793 172.793 173.120 -0.327 RESID 51 (S): CA 57.684 57.684 56.176 1.508 RESID 51 (S): CB 65.904 65.904 65.930 -0.026 RESID 51 (S): H 8.165 8.165 7.967 0.198 RESID 52 (I): N 123.543 123.543 123.062 0.481 RESID 52 (I): HA 4.203 4.203 4.027 0.176 RESID 52 (I): C 174.296 174.296 174.629 -0.333 RESID 52 (I): CA 60.232 60.232 60.927 -0.695 RESID 52 (I): CB 42.277 42.277 39.389 2.889 RESID 52 (I): H 9.291 9.291 8.855 0.436 RESID 53 (K): N 127.671 127.671 128.139 -0.468 RESID 53 (K): HA 4.418 4.418 4.532 -0.114 RESID 53 (K): C 176.204 176.204 176.253 -0.049 RESID 53 (K): CA 56.273 56.273 55.507 0.766 RESID 53 (K): CB 32.239 32.239 31.952 0.287 RESID 53 (K): H 8.442 8.442 8.717 -0.275 RESID 54 (M): N 124.264 124.264 120.809 3.455 RESID 54 (M): HA 4.565 4.565 4.382 0.183 RESID 54 (M): C 178.812 178.812 176.953 1.859 RESID 54 (M): CA 55.632 55.632 56.944 -1.312 RESID 54 (M): H 8.156 8.156 7.799 0.357 RESID 55 (A): N 119.401 119.401 120.957 -1.556 RESID 55 (A): HA 4.138 4.138 4.110 0.028 RESID 55 (A): C 178.775 178.775 179.445 -0.670 RESID 55 (A): CA 55.027 55.027 54.828 0.199 RESID 55 (A): CB 19.320 19.320 18.717 0.603 RESID 55 (A): H 8.816 8.816 7.724 1.092 RESID 56 (V): N 106.427 106.427 112.308 -5.881 RESID 56 (V): HA 4.558 4.558 4.523 0.035 RESID 56 (V): C 175.044 175.044 175.096 -0.052 RESID 56 (V): CA 60.196 60.196 63.144 -2.948 RESID 56 (V): CB 31.832 31.832 32.269 -0.437 RESID 56 (V): H 7.126 7.126 7.573 -0.447 RESID 57 (C): N 120.020 120.020 116.617 3.403 RESID 57 (C): C 173.804 173.804 173.322 0.482 RESID 57 (C): CA 58.190 58.190 57.767 0.422 RESID 57 (C): CB 30.086 30.086 31.022 -0.936 RESID 57 (C): H 7.407 7.407 7.110 0.297 RESID 58 (E): N 124.517 124.517 119.664 4.853 RESID 58 (E): C 175.057 175.057 174.724 0.333 RESID 58 (E): CA 54.953 54.953 54.290 0.663 RESID 58 (E): CB 31.854 31.854 32.674 -0.820 RESID 58 (E): H 8.802 8.802 8.306 0.496 RESID 59 (I): N 124.328 124.328 120.865 3.463 RESID 59 (I): HA 4.616 4.616 4.397 0.219 RESID 59 (I): C 175.506 175.506 174.980 0.526 RESID 59 (I): CA 60.684 60.684 60.144 0.540 RESID 59 (I): CB 39.690 39.690 39.503 0.187 RESID 59 (I): H 8.698 8.698 8.457 0.241 RESID 60 (K): N 128.368 128.368 127.917 0.451 RESID 60 (K): C 175.590 175.590 174.508 1.082 RESID 60 (K): CA 54.620 54.620 54.733 -0.113 RESID 60 (K): CB 34.844 34.844 35.845 -1.001 RESID 60 (K): H 9.193 9.193 8.897 0.296 RESID 61 (V): N 125.010 125.010 120.829 4.181 RESID 61 (V): HA 4.002 4.002 4.343 -0.341 RESID 61 (V): C 175.339 175.339 173.835 1.504 RESID 61 (V): CA 62.356 62.356 60.408 1.948 RESID 61 (V): CB 33.123 33.123 34.730 -1.607 RESID 61 (V): H 8.793 8.793 8.340 0.453 RESID 62 (H): N 128.494 128.494 127.988 0.506 RESID 62 (H): HA 4.323 4.323 4.821 -0.498 RESID 62 (H): CA 58.696 58.696 56.139 2.557 RESID 62 (H): CB 32.870 32.870 31.287 1.583 RESID 62 (H): H 7.462 7.462 8.317 -0.855 RESID 63 (S): HA 4.217 4.217 4.280 -0.063 RESID 63 (S): CA 60.341 60.341 58.692 1.649 RESID 63 (S): CB 63.582 63.582 63.852 -0.270 RESID 64 (A): HA 4.567 4.567 4.064 0.503 RESID 64 (A): C 176.765 176.765 176.003 0.762 RESID 64 (A): CA 53.098 53.098 53.269 -0.171 RESID 64 (A): CB 20.953 20.953 17.443 3.510 RESID 65 (D): N 121.526 121.526 114.449 7.077 RESID 65 (D): C 176.373 176.373 173.792 2.581 RESID 65 (D): CB 40.931 40.931 41.992 -1.062 RESID 65 (D): H 8.969 8.969 8.112 0.857 RESID 66 (N): N 122.414 122.414 117.817 4.597 RESID 66 (N): HA 4.534 4.534 4.924 -0.390 RESID 66 (N): C 174.154 174.154 175.575 -1.421 RESID 66 (N): CA 54.138 54.138 51.937 2.201 RESID 66 (N): CB 37.392 37.392 40.848 -3.456 RESID 66 (N): H 8.407 8.407 8.345 0.062 RESID 67 (T): N 104.908 104.908 108.179 -3.271 RESID 67 (T): HA 4.240 4.240 3.962 0.278 RESID 67 (T): C 175.932 175.932 173.621 2.311 RESID 67 (T): CA 62.196 62.196 63.100 -0.904 RESID 67 (T): CB 69.977 69.977 67.955 2.022 RESID 67 (T): H 8.368 8.368 8.496 -0.128 RESID 68 (R): N 122.715 122.715 120.826 1.889 RESID 68 (R): HA 5.055 5.055 4.980 0.075 RESID 68 (R): C 176.355 176.355 173.720 2.635 RESID 68 (R): CA 56.412 56.412 55.524 0.888 RESID 68 (R): CB 34.378 34.378 33.102 1.276 RESID 68 (R): H 7.541 7.541 7.964 -0.423 RESID 69 (M): N 120.293 120.293 125.640 -5.347 RESID 69 (M): HA 5.025 5.025 5.297 -0.272 RESID 69 (M): C 172.526 172.526 174.142 -1.616 RESID 69 (M): CA 55.311 55.311 54.219 1.092 RESID 69 (M): CB 37.154 37.154 37.352 -0.198 RESID 69 (M): H 9.035 9.035 9.189 -0.154 RESID 70 (E): N 121.814 121.814 116.872 4.942 RESID 70 (E): HA 5.398 5.398 5.718 -0.320 RESID 70 (E): C 173.671 173.671 175.058 -1.387 RESID 70 (E): CA 54.472 54.472 54.204 0.268 RESID 70 (E): CB 33.851 33.851 34.081 -0.230 RESID 70 (E): H 9.045 9.045 9.162 -0.117 RESID 71 (L): N 123.399 123.399 122.423 0.976 RESID 71 (L): HA 5.177 5.177 4.775 0.402 RESID 71 (L): C 175.506 175.506 174.774 0.732 RESID 71 (L): CA 53.288 53.288 53.527 -0.239 RESID 71 (L): CB 43.749 43.749 45.893 -2.144 RESID 71 (L): H 8.695 8.695 8.411 0.284 RESID 72 (I): N 124.314 124.314 120.793 3.521 RESID 72 (I): HA 4.253 4.253 4.635 -0.382 RESID 72 (I): C 175.469 175.469 173.885 1.584 RESID 72 (I): CA 60.828 60.828 59.779 1.048 RESID 72 (I): CB 39.898 39.898 38.813 1.085 RESID 72 (I): H 8.978 8.978 8.628 0.350 RESID 73 (I): N 129.140 129.140 120.794 8.346 RESID 73 (I): CB 40.058 40.058 41.200 -1.142 RESID 73 (I): H 8.625 8.625 7.833 0.792 RESID 74 (P): HA 4.228 4.228 4.468 -0.240 RESID 74 (P): CA 64.456 64.456 64.239 0.217 RESID 74 (P): CB 31.773 31.773 31.476 0.297 RESID 75 (G): N 112.573 112.573 111.692 0.881 RESID 75 (G): C 174.005 174.005 173.918 0.087 RESID 75 (G): CA 45.558 45.558 45.235 0.323 RESID 75 (G): H 8.703 8.703 8.744 -0.041 RESID 76 (E): N 119.016 119.016 118.949 0.067 RESID 76 (E): C 175.916 175.916 174.496 1.420 RESID 76 (E): CA 56.271 56.271 55.027 1.244 RESID 76 (E): H 8.197 8.197 8.000 0.197 RESID 77 (Q): N 118.255 118.255 120.154 -1.899 RESID 77 (Q): HA 4.525 4.525 4.428 0.097 RESID 77 (Q): CA 55.704 55.704 56.050 -0.346 RESID 77 (Q): CB 30.981 30.981 28.527 2.454 RESID 77 (Q): H 8.285 8.285 8.559 -0.274 RESID 78 (H): N 121.575 121.575 124.522 -2.947 RESID 78 (H): C 173.839 173.839 172.586 1.253 RESID 78 (H): CA 55.485 55.485 56.565 -1.080 RESID 78 (H): H 8.560 8.560 8.065 0.495 RESID 79 (F): N 125.005 125.005 124.005 1.000 RESID 79 (F): C 174.351 174.351 173.048 1.303 RESID 79 (F): CA 56.285 56.285 57.234 -0.949 RESID 79 (F): CB 40.770 40.770 40.793 -0.023 RESID 79 (F): H 9.087 9.087 7.734 1.353 RESID 80 (Y): N 124.361 124.361 123.431 0.930 RESID 80 (Y): HA 5.177 5.177 5.240 -0.063 RESID 80 (Y): C 175.253 175.253 175.180 0.073 RESID 80 (Y): CA 56.763 56.763 56.561 0.202 RESID 80 (Y): CB 39.769 39.769 40.179 -0.410 RESID 80 (Y): H 8.866 8.866 8.791 0.075 RESID 81 (M): N 120.306 120.306 118.692 1.614 RESID 81 (M): HA 5.953 5.953 5.208 0.745 RESID 81 (M): C 175.038 175.038 173.963 1.075 RESID 81 (M): CA 54.451 54.451 54.560 -0.109 RESID 81 (M): CB 38.697 38.697 36.961 1.736 RESID 81 (M): H 8.836 8.836 9.221 -0.385 RESID 82 (K): N 121.222 121.222 122.699 -1.477 RESID 82 (K): C 174.355 174.355 174.479 -0.124 RESID 82 (K): CA 55.350 55.350 54.562 0.788 RESID 82 (K): CB 36.179 36.179 36.386 -0.207 RESID 82 (K): H 9.098 9.098 8.940 0.158 RESID 83 (A): N 126.680 126.680 125.318 1.362 RESID 83 (A): HA 4.760 4.760 4.488 0.272 RESID 83 (A): C 177.120 177.120 177.726 -0.606 RESID 83 (A): CA 49.943 49.943 50.827 -0.884 RESID 83 (A): CB 21.326 21.326 20.752 0.574 RESID 83 (A): H 8.732 8.732 8.353 0.379 RESID 84 (V): N 115.360 115.360 120.311 -4.951 RESID 84 (V): HA 3.815 3.815 3.776 0.039 RESID 84 (V): C 175.637 175.637 175.466 0.171 RESID 84 (V): CA 64.889 64.889 65.245 -0.356 RESID 84 (V): CB 32.025 32.025 32.070 -0.045 RESID 84 (V): H 9.088 9.088 9.038 0.050 RESID 85 (N): N 109.626 109.626 113.414 -3.788 RESID 85 (N): HA 4.445 4.445 4.790 -0.345 RESID 85 (N): CA 52.228 52.228 52.559 -0.331 RESID 85 (N): CB 39.666 39.666 41.002 -1.335 RESID 85 (N): H 7.255 7.255 7.772 -0.517 RESID 86 (A): N 122.120 122.120 123.052 -0.932 RESID 86 (A): HA 4.174 4.174 4.296 -0.122 RESID 86 (A): C 180.174 180.174 178.846 1.328 RESID 86 (A): CA 55.112 55.112 55.310 -0.198 RESID 86 (A): CB 18.729 18.729 18.648 0.082 RESID 86 (A): H 8.640 8.640 8.639 0.001 RESID 87 (A): N 124.182 124.182 120.923 3.259 RESID 87 (A): HA 4.181 4.181 4.206 -0.025 RESID 87 (A): C 181.170 181.170 179.096 2.074 RESID 87 (A): CA 55.166 55.166 54.540 0.626 RESID 87 (A): CB 17.654 17.654 18.184 -0.530 RESID 87 (A): H 8.360 8.360 8.522 -0.162 RESID 88 (E): N 119.969 119.969 120.060 -0.091 RESID 88 (E): HA 4.238 4.238 4.018 0.220 RESID 88 (E): C 178.862 178.862 178.554 0.308 RESID 88 (E): CA 59.248 59.248 59.375 -0.127 RESID 88 (E): CB 29.937 29.937 29.255 0.682 RESID 88 (E): H 8.720 8.720 8.821 -0.101 RESID 89 (R): N 119.258 119.258 120.084 -0.826 RESID 89 (R): HA 3.759 3.759 4.131 -0.372 RESID 89 (R): C 177.540 177.540 178.605 -1.065 RESID 89 (R): CA 61.154 61.154 59.413 1.741 RESID 89 (R): CB 29.703 29.703 30.114 -0.411 RESID 89 (R): H 7.908 7.908 7.959 -0.051 RESID 90 (Q): N 118.561 118.561 118.658 -0.097 RESID 90 (Q): HA 4.009 4.009 4.035 -0.026 RESID 90 (Q): C 177.400 177.400 178.351 -0.951 RESID 90 (Q): CA 59.104 59.104 58.873 0.231 RESID 90 (Q): CB 27.780 27.780 28.229 -0.449 RESID 90 (Q): H 8.030 8.030 8.185 -0.155 RESID 91 (R): N 118.108 118.108 119.053 -0.945 RESID 91 (R): HA 3.938 3.938 3.822 0.116 RESID 91 (R): C 179.997 179.997 178.640 1.357 RESID 91 (R): CA 59.787 59.787 59.489 0.298 RESID 91 (R): CB 30.409 30.409 29.791 0.618 RESID 91 (R): H 7.673 7.673 8.529 -0.856 RESID 92 (W): N 119.458 119.458 119.294 0.164 RESID 92 (W): HA 4.093 4.093 4.383 -0.290 RESID 92 (W): C 178.123 178.123 178.645 -0.522 RESID 92 (W): CA 61.653 61.653 60.389 1.264 RESID 92 (W): CB 28.981 28.981 29.285 -0.304 RESID 92 (W): H 7.863 7.863 7.662 0.201 RESID 93 (L): N 120.008 120.008 118.483 1.525 RESID 93 (L): HA 3.957 3.957 3.969 -0.012 RESID 93 (L): C 180.904 180.904 179.560 1.344 RESID 93 (L): CA 58.720 58.720 57.356 1.364 RESID 93 (L): CB 41.501 41.501 39.890 1.611 RESID 93 (L): H 8.974 8.974 7.906 1.068 RESID 94 (V): N 120.390 120.390 120.202 0.188 RESID 94 (V): HA 3.661 3.661 3.561 0.100 RESID 94 (V): C 178.715 178.715 178.066 0.649 RESID 94 (V): CA 66.320 66.320 66.669 -0.349 RESID 94 (V): CB 31.862 31.862 30.574 1.288 RESID 94 (V): H 8.189 8.189 8.680 -0.491 RESID 95 (A): N 123.931 123.931 121.847 2.084 RESID 95 (A): HA 4.090 4.090 4.012 0.078 RESID 95 (A): C 180.143 180.143 179.943 0.200 RESID 95 (A): CA 55.408 55.408 55.255 0.153 RESID 95 (A): CB 18.829 18.829 18.339 0.490 RESID 95 (A): H 7.281 7.281 7.800 -0.519 RESID 96 (L): N 118.121 118.121 118.774 -0.653 RESID 96 (L): HA 3.984 3.984 3.985 -0.001 RESID 96 (L): C 179.370 179.370 179.997 -0.627 RESID 96 (L): CA 57.757 57.757 57.785 -0.028 RESID 96 (L): CB 41.838 41.838 41.745 0.093 RESID 96 (L): H 9.338 9.338 8.797 0.541 RESID 97 (G): N 105.829 105.829 103.864 1.965 RESID 97 (G): C 176.391 176.391 176.089 0.302 RESID 97 (G): CA 46.627 46.627 46.297 0.330 RESID 97 (G): H 8.228 8.228 8.091 0.137 RESID 98 (S): N 117.592 117.592 117.207 0.385 RESID 98 (S): HA 4.353 4.353 4.274 0.079 RESID 98 (S): C 176.016 176.016 175.971 0.045 RESID 98 (S): CA 60.876 60.876 61.309 -0.433 RESID 98 (S): CB 63.110 63.110 62.947 0.163 RESID 98 (S): H 7.991 7.991 8.257 -0.266 RESID 99 (S): N 116.943 116.943 114.424 2.519 RESID 99 (S): HA 4.334 4.334 4.607 -0.273 RESID 99 (S): C 175.349 175.349 175.738 -0.389 RESID 99 (S): CA 60.584 60.584 60.757 -0.173 RESID 99 (S): CB 63.867 63.867 64.104 -0.237 RESID 99 (S): H 7.966 7.966 7.822 0.144 RESID 100 (K): N 119.689 119.689 122.742 -3.053 RESID 100 (K): HA 4.063 4.063 4.488 -0.425 RESID 100 (K): C 176.818 176.818 178.004 -1.186 RESID 100 (K): CA 57.839 57.839 55.998 1.841 RESID 100 (K): CB 32.238 32.238 32.242 -0.004 RESID 100 (K): H 7.708 7.708 7.666 0.042 RESID 101 (A): N 122.140 122.140 123.931 -1.791 RESID 101 (A): HA 4.291 4.291 4.060 0.231 RESID 101 (A): C 177.833 177.833 178.382 -0.549 RESID 101 (A): CA 53.194 53.194 55.183 -1.989 RESID 101 (A): CB 19.071 19.071 18.309 0.762 RESID 101 (A): H 7.826 7.826 8.488 -0.662 RESID 102 (C): N 117.529 117.529 114.908 2.621 RESID 102 (C): HA 4.454 4.454 4.528 -0.074 RESID 102 (C): C 174.839 174.839 174.610 0.229 RESID 102 (C): CA 59.257 59.257 58.339 0.918 RESID 102 (C): CB 27.686 27.686 26.494 1.192 RESID 102 (C): H 7.997 7.997 8.274 -0.277 RESID 103 (L): N 124.244 124.244 121.679 2.565 RESID 103 (L): HA 4.475 4.475 4.498 -0.023 RESID 103 (L): C 177.470 177.470 177.429 0.041 RESID 103 (L): CA 55.411 55.411 55.459 -0.048 RESID 103 (L): CB 42.307 42.307 43.459 -1.152 RESID 103 (L): H 8.201 8.201 8.110 0.091 RESID 104 (T): N 114.544 114.544 108.574 5.970 RESID 104 (T): HA 4.359 4.359 3.885 0.474 RESID 104 (T): C 174.069 174.069 173.460 0.609 RESID 104 (T): CA 61.954 61.954 63.238 -1.284 RESID 104 (T): CB 69.880 69.880 66.954 2.926 RESID 104 (T): H 8.084 8.084 8.091 -0.007 RESID 105 (D): N 123.310 123.310 119.600 3.710 RESID 105 (D): C 176.348 176.348 174.706 1.642 RESID 105 (D): CA 54.445 54.445 53.000 1.445 RESID 105 (D): CB 41.245 41.245 42.755 -1.510 RESID 105 (D): H 8.340 8.340 7.628 0.712 RESID 106 (T): N 115.066 115.066 116.403 -1.337 RESID 106 (T): HA 4.329 4.329 4.272 0.057 RESID 106 (T): C 174.532 174.532 174.019 0.513 RESID 106 (T): CA 62.010 62.010 62.520 -0.510 RESID 106 (T): CB 69.646 69.646 68.183 1.463 RESID 106 (T): H 8.127 8.127 8.384 -0.257 RESID 107 (R): N 124.233 124.233 128.343 -4.110 RESID 107 (R): HA 4.419 4.419 4.124 0.295 RESID 107 (R): C 175.750 175.750 176.544 -0.794 RESID 107 (R): CA 56.332 56.332 57.188 -0.856 RESID 107 (R): CB 30.732 30.732 30.697 0.035 RESID 107 (R): H 8.358 8.358 7.927 0.431 N HA C CA CB H RESID 3 (L): 11.442 -0.942 1.930 3.319 -3.623 1.278 RESID 4 (G): 3.487 ----- -0.886 0.651 ----- 0.210 RESID 5 (S): -4.223 ----- ----- ----- ----- -0.407 RESID 6 (P): ----- -0.200 0.329 0.468 ----- ----- RESID 7 (E): -0.497 -0.071 0.216 -0.775 0.691 0.548 RESID 8 (F): -3.262 -0.221 0.839 -0.098 0.118 -0.606 RESID 9 (M): -0.327 -0.661 -2.481 0.975 0.508 -0.237 RESID 10 (E): -6.945 0.248 -0.395 -0.430 0.405 -0.890 RESID 11 (G): -0.291 ----- -1.054 0.475 ----- -0.452 RESID 12 (V): 0.108 -0.027 3.287 -0.572 0.504 0.015 RESID 13 (L): -2.526 -0.301 0.532 1.116 1.808 -0.164 RESID 14 (Y): -7.593 0.697 0.176 -0.538 2.776 -0.012 RESID 15 (K): -0.352 0.882 0.790 -0.872 2.315 0.858 RESID 16 (W): 0.466 -1.041 -0.114 1.087 -0.505 -0.946 RESID 17 (T): -2.078 -0.144 ----- 0.443 2.204 -1.306 RESID 18 (N): -3.753 -0.455 ----- -2.310 1.231 -0.668 RESID 19 (Y): -0.574 -0.316 0.068 1.111 -0.272 -0.514 RESID 20 (L): 0.424 0.199 0.610 0.281 0.281 0.141 RESID 21 (T): 0.368 -0.168 0.289 0.639 -1.631 0.315 RESID 22 (G): -0.669 ----- 1.442 1.697 ----- -0.034 RESID 23 (W): 8.378 ----- 1.174 -2.049 0.735 0.110 RESID 24 (Q): 3.745 1.006 ----- -2.425 3.962 1.190 RESID 25 (P): ----- -0.281 0.763 1.010 0.614 ----- RESID 26 (R): 0.431 ----- -2.774 -0.896 0.363 0.821 RESID 27 (W): -2.432 0.294 -0.116 -0.816 1.372 -0.189 RESID 28 (F): -0.187 0.078 0.370 0.207 2.061 0.679 RESID 29 (V): -5.284 ----- 1.626 1.692 0.120 -0.077 RESID 30 (L): 2.677 -0.003 -1.018 0.424 2.261 0.386 RESID 31 (D): -2.220 0.006 1.276 0.441 -0.190 -0.565 RESID 32 (N): 4.992 0.112 ----- -0.239 0.109 0.044 RESID 33 (G): 0.339 ----- -0.614 0.651 ----- 0.366 RESID 34 (I): -0.101 ----- 0.198 -0.846 0.910 0.445 RESID 35 (L): 2.510 0.625 0.384 -0.030 1.431 0.102 RESID 36 (S): 1.368 1.019 -0.532 0.395 1.101 0.776 RESID 37 (Y): -4.495 1.028 -0.871 -0.527 1.532 0.413 RESID 38 (Y): -4.188 ----- -0.585 -0.342 2.181 0.120 RESID 39 (D): 3.125 -0.203 -0.433 2.471 -1.778 0.466 RESID 40 (S): -6.260 -0.256 -1.046 0.657 0.420 -1.074 RESID 41 (Q): 4.005 -0.672 1.994 0.985 -1.031 0.348 RESID 42 (D): 1.390 -0.221 -0.550 1.340 -0.034 -0.220 RESID 43 (D): -3.789 ----- -0.481 -1.988 1.906 -0.263 RESID 44 (V): 3.206 0.744 1.692 -0.554 -0.065 -0.799 RESID 45 (C): -0.674 0.258 0.245 -1.601 -0.292 0.413 RESID 46 (K): 6.108 -0.133 1.258 1.760 -0.577 0.331 RESID 47 (G): -1.793 ----- -1.906 -1.779 ----- -0.803 RESID 48 (S): -4.809 -0.252 0.850 -2.800 1.071 -0.390 RESID 49 (K): 5.001 0.234 0.774 -1.680 1.657 -0.026 RESID 50 (G): -1.305 ----- -1.087 0.689 ----- -1.203 RESID 51 (S): -4.309 1.103 -0.327 1.508 -0.026 0.198 RESID 52 (I): 0.481 0.176 -0.333 -0.695 2.889 0.436 RESID 53 (K): -0.468 -0.114 -0.049 0.766 0.287 -0.275 RESID 54 (M): 3.455 0.183 1.859 -1.312 ----- 0.357 RESID 55 (A): -1.556 0.028 -0.670 0.199 0.603 1.092 RESID 56 (V): -5.881 0.035 -0.052 -2.948 -0.437 -0.447 RESID 57 (C): 3.403 ----- 0.482 0.422 -0.936 0.297 RESID 58 (E): 4.853 ----- 0.333 0.663 -0.820 0.496 RESID 59 (I): 3.463 0.219 0.526 0.540 0.187 0.241 RESID 60 (K): 0.451 ----- 1.082 -0.113 -1.001 0.296 RESID 61 (V): 4.181 -0.341 1.504 1.948 -1.607 0.453 RESID 62 (H): 0.506 -0.498 ----- 2.557 1.583 -0.855 RESID 63 (S): ----- -0.063 ----- 1.649 -0.270 ----- RESID 64 (A): ----- 0.503 0.762 -0.171 3.510 ----- RESID 65 (D): 7.077 ----- 2.581 ----- -1.062 0.857 RESID 66 (N): 4.597 -0.390 -1.421 2.201 -3.456 0.062 RESID 67 (T): -3.271 0.278 2.311 -0.904 2.022 -0.128 RESID 68 (R): 1.889 0.075 2.635 0.888 1.276 -0.423 RESID 69 (M): -5.347 -0.272 -1.616 1.092 -0.198 -0.154 RESID 70 (E): 4.942 -0.320 -1.387 0.268 -0.230 -0.117 RESID 71 (L): 0.976 0.402 0.732 -0.239 -2.144 0.284 RESID 72 (I): 3.521 -0.382 1.584 1.048 1.085 0.350 RESID 73 (I): 8.346 ----- ----- ----- -1.142 0.792 RESID 74 (P): ----- -0.240 ----- 0.217 0.297 ----- RESID 75 (G): 0.881 ----- 0.087 0.323 ----- -0.041 RESID 76 (E): 0.067 ----- 1.420 1.244 ----- 0.197 RESID 77 (Q): -1.899 0.097 ----- -0.346 2.454 -0.274 RESID 78 (H): -2.947 ----- 1.253 -1.080 ----- 0.495 RESID 79 (F): 1.000 ----- 1.303 -0.949 -0.023 1.353 RESID 80 (Y): 0.930 -0.063 0.073 0.202 -0.410 0.075 RESID 81 (M): 1.614 0.745 1.075 -0.109 1.736 -0.385 RESID 82 (K): -1.477 ----- -0.124 0.788 -0.207 0.158 RESID 83 (A): 1.362 0.272 -0.606 -0.884 0.574 0.379 RESID 84 (V): -4.951 0.039 0.171 -0.356 -0.045 0.050 RESID 85 (N): -3.788 -0.345 ----- -0.331 -1.335 -0.517 RESID 86 (A): -0.932 -0.122 1.328 -0.198 0.082 0.001 RESID 87 (A): 3.259 -0.025 2.074 0.626 -0.530 -0.162 RESID 88 (E): -0.091 0.220 0.308 -0.127 0.682 -0.101 RESID 89 (R): -0.826 -0.372 -1.065 1.741 -0.411 -0.051 RESID 90 (Q): -0.097 -0.026 -0.951 0.231 -0.449 -0.155 RESID 91 (R): -0.945 0.116 1.357 0.298 0.618 -0.856 RESID 92 (W): 0.164 -0.290 -0.522 1.264 -0.304 0.201 RESID 93 (L): 1.525 -0.012 1.344 1.364 1.611 1.068 RESID 94 (V): 0.188 0.100 0.649 -0.349 1.288 -0.491 RESID 95 (A): 2.084 0.078 0.200 0.153 0.490 -0.519 RESID 96 (L): -0.653 -0.001 -0.627 -0.028 0.093 0.541 RESID 97 (G): 1.965 ----- 0.302 0.330 ----- 0.137 RESID 98 (S): 0.385 0.079 0.045 -0.433 0.163 -0.266 RESID 99 (S): 2.519 -0.273 -0.389 -0.173 -0.237 0.144 RESID 100 (K): -3.053 -0.425 -1.186 1.841 -0.004 0.042 RESID 101 (A): -1.791 0.231 -0.549 -1.989 0.762 -0.662 RESID 102 (C): 2.621 -0.074 0.229 0.918 1.192 -0.277 RESID 103 (L): 2.565 -0.023 0.041 -0.048 -1.152 0.091 RESID 104 (T): 5.970 0.474 0.609 -1.284 2.926 -0.007 RESID 105 (D): 3.710 ----- 1.642 1.445 -1.510 0.712 RESID 106 (T): -1.337 0.057 0.513 -0.510 1.463 -0.257 RESID 107 (R): -4.110 0.295 -0.794 -0.856 0.035 0.431 DATA CS_STAT_INFO N RMS: 3.503 ppm Count: 100 Average Difference: -0.282 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 96 Average Difference: -0.037 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 95 Average Difference: -0.287 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 102 Average Difference: -0.129 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 92 Average Difference: -0.398 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 100 Average Difference: -0.034 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 176.232 0.695 RESID 3 (L): N 122.440 122.440 113.955 8.485 RESID 3 (L): HA 4.309 4.309 4.899 -0.590 RESID 3 (L): C 177.798 177.798 176.251 1.547 RESID 3 (L): CA 55.500 55.500 53.453 2.047 RESID 3 (L): CB 42.110 42.110 44.021 -1.911 RESID 3 (L): H 8.461 8.461 7.359 1.102 RESID 4 (G): N 110.100 110.100 107.064 3.036 RESID 4 (G): C 173.722 173.722 174.430 -0.708 RESID 4 (G): CA 45.281 45.281 44.906 0.375 RESID 4 (G): H 8.362 8.362 8.496 -0.134 RESID 5 (S): N 117.132 117.132 115.602 1.530 RESID 5 (S): H 8.140 8.140 8.101 0.039 RESID 6 (P): HA 4.368 4.368 4.361 0.007 RESID 6 (P): C 176.615 176.615 175.687 0.928 RESID 6 (P): CA 63.559 63.559 63.531 0.028 RESID 7 (E): N 120.183 120.183 123.250 -3.067 RESID 7 (E): HA 4.253 4.253 4.546 -0.293 RESID 7 (E): C 175.034 175.034 174.519 0.515 RESID 7 (E): CA 56.605 56.605 55.251 1.354 RESID 7 (E): CB 30.296 30.296 32.300 -2.004 RESID 7 (E): H 8.363 8.363 8.687 -0.324 RESID 8 (F): N 122.573 122.573 126.168 -3.595 RESID 8 (F): HA 5.174 5.174 5.374 -0.200 RESID 8 (F): C 174.747 174.747 173.975 0.772 RESID 8 (F): CA 56.975 56.975 57.961 -0.986 RESID 8 (F): CB 41.854 41.854 41.295 0.558 RESID 8 (F): H 7.862 7.862 8.778 -0.916 RESID 9 (M): N 127.566 127.566 127.833 -0.267 RESID 9 (M): HA 4.073 4.073 4.737 -0.664 RESID 9 (M): C 171.163 171.163 173.515 -2.352 RESID 9 (M): CA 54.666 54.666 53.604 1.062 RESID 9 (M): CB 34.935 34.935 34.557 0.378 RESID 9 (M): H 7.824 7.824 8.428 -0.604 RESID 10 (E): N 118.934 118.934 125.599 -6.665 RESID 10 (E): HA 5.587 5.587 5.236 0.351 RESID 10 (E): C 174.834 174.834 175.592 -0.758 RESID 10 (E): CA 53.420 53.420 53.836 -0.416 RESID 10 (E): CB 32.552 32.552 32.423 0.129 RESID 10 (E): H 7.673 7.673 8.580 -0.907 RESID 11 (G): N 108.503 108.503 107.837 0.666 RESID 11 (G): C 170.871 170.871 172.108 -1.237 RESID 11 (G): CA 45.112 45.112 44.459 0.653 RESID 11 (G): H 7.960 7.960 8.241 -0.281 RESID 12 (V): N 119.772 119.772 119.714 0.058 RESID 12 (V): HA 4.389 4.389 4.484 -0.095 RESID 12 (V): C 177.803 177.803 174.463 3.340 RESID 12 (V): CA 62.456 62.456 62.984 -0.528 RESID 12 (V): CB 33.166 33.166 32.833 0.333 RESID 12 (V): H 8.423 8.423 8.471 -0.048 RESID 13 (L): N 126.035 126.035 128.276 -2.241 RESID 13 (L): HA 4.358 4.358 4.830 -0.472 RESID 13 (L): C 175.356 175.356 175.419 -0.063 RESID 13 (L): CA 54.191 54.191 53.253 0.938 RESID 13 (L): CB 46.411 46.411 44.930 1.481 RESID 13 (L): H 8.629 8.629 9.047 -0.418 RESID 14 (Y): N 119.274 119.274 127.378 -8.104 RESID 14 (Y): HA 4.992 4.992 4.729 0.263 RESID 14 (Y): C 174.995 174.995 175.045 -0.050 RESID 14 (Y): CA 57.627 57.627 58.028 -0.401 RESID 14 (Y): CB 39.433 39.433 36.937 2.496 RESID 14 (Y): H 9.012 9.012 8.775 0.237 RESID 15 (K): N 124.274 124.274 123.849 0.425 RESID 15 (K): HA 5.468 5.468 4.625 0.843 RESID 15 (K): C 175.828 175.828 175.482 0.346 RESID 15 (K): CA 54.120 54.120 54.379 -0.259 RESID 15 (K): CB 37.214 37.214 35.445 1.769 RESID 15 (K): H 9.510 9.510 8.328 1.182 RESID 16 (W): N 129.372 129.372 130.662 -1.290 RESID 16 (W): HA 3.851 3.851 4.883 -1.032 RESID 16 (W): C 175.958 175.958 176.180 -0.222 RESID 16 (W): CA 57.958 57.958 57.394 0.564 RESID 16 (W): CB 29.329 29.329 29.855 -0.526 RESID 16 (W): H 8.297 8.297 8.920 -0.623 RESID 17 (T): N 121.104 121.104 118.619 2.485 RESID 17 (T): HA 4.097 4.097 4.072 0.025 RESID 17 (T): CA 61.412 61.412 60.843 0.569 RESID 17 (T): CB 69.375 69.375 69.625 -0.250 RESID 17 (T): H 6.741 6.741 8.331 -1.590 RESID 18 (N): N 115.691 115.691 117.462 -1.771 RESID 18 (N): HA 4.002 4.002 4.398 -0.396 RESID 18 (N): CA 52.069 52.069 56.173 -4.104 RESID 18 (N): CB 39.292 39.292 38.602 0.690 RESID 18 (N): H 7.343 7.343 8.683 -1.340 RESID 19 (Y): N 115.718 115.718 110.098 5.620 RESID 19 (Y): HA 4.268 4.268 4.109 0.159 RESID 19 (Y): C 176.094 176.094 174.358 1.736 RESID 19 (Y): CA 60.745 60.745 57.633 3.112 RESID 19 (Y): CB 37.868 37.868 37.207 0.661 RESID 19 (Y): H 8.291 8.291 7.308 0.983 RESID 20 (L): N 121.168 121.168 121.981 -0.813 RESID 20 (L): HA 4.073 4.073 3.770 0.303 RESID 20 (L): C 178.735 178.735 178.410 0.325 RESID 20 (L): CA 56.961 56.961 56.804 0.157 RESID 20 (L): CB 41.913 41.913 41.440 0.473 RESID 20 (L): H 7.831 7.831 7.425 0.406 RESID 21 (T): N 108.546 108.546 107.201 1.345 RESID 21 (T): HA 4.139 4.139 4.246 -0.107 RESID 21 (T): C 175.828 175.828 175.858 -0.030 RESID 21 (T): CA 62.209 62.209 61.723 0.486 RESID 21 (T): CB 69.227 69.227 70.423 -1.196 RESID 21 (T): H 7.654 7.654 7.863 -0.209 RESID 22 (G): N 110.186 110.186 110.970 -0.784 RESID 22 (G): C 175.116 175.116 173.813 1.303 RESID 22 (G): CA 46.127 46.127 45.040 1.087 RESID 22 (G): H 7.665 7.665 7.653 0.012 RESID 23 (W): N 127.302 127.302 123.663 3.639 RESID 23 (W): C 176.536 176.536 174.762 1.774 RESID 23 (W): CA 57.055 57.055 55.139 1.916 RESID 23 (W): CB 29.802 29.802 30.815 -1.013 RESID 23 (W): H 8.811 8.811 7.855 0.956 RESID 24 (Q): N 122.955 122.955 121.063 1.892 RESID 24 (Q): HA 5.155 5.155 4.440 0.715 RESID 24 (Q): CA 52.347 52.347 52.616 -0.269 RESID 24 (Q): CB 31.409 31.409 31.481 -0.072 RESID 24 (Q): H 8.899 8.899 8.274 0.625 RESID 25 (P): HA 4.171 4.171 4.254 -0.083 RESID 25 (P): C 176.873 176.873 176.123 0.750 RESID 25 (P): CA 62.919 62.919 62.599 0.320 RESID 25 (P): CB 31.421 31.421 30.842 0.579 RESID 26 (R): N 123.809 123.809 123.441 0.368 RESID 26 (R): C 173.109 173.109 175.057 -1.948 RESID 26 (R): CA 53.342 53.342 54.153 -0.811 RESID 26 (R): CB 34.104 34.104 35.016 -0.912 RESID 26 (R): H 9.011 9.011 8.337 0.674 RESID 27 (W): N 121.890 121.890 122.395 -0.505 RESID 27 (W): HA 5.053 5.053 4.932 0.121 RESID 27 (W): C 174.694 174.694 174.605 0.089 RESID 27 (W): CA 56.241 56.241 57.504 -1.263 RESID 27 (W): CB 31.263 31.263 31.193 0.070 RESID 27 (W): H 8.351 8.351 8.469 -0.118 RESID 28 (F): N 128.791 128.791 125.989 2.802 RESID 28 (F): HA 5.357 5.357 5.453 -0.096 RESID 28 (F): C 174.662 174.662 173.756 0.906 RESID 28 (F): CA 56.761 56.761 55.672 1.089 RESID 28 (F): CB 43.209 43.209 43.106 0.103 RESID 28 (F): H 9.003 9.003 7.865 1.138 RESID 29 (V): N 117.785 117.785 122.998 -5.213 RESID 29 (V): C 174.825 174.825 173.380 1.445 RESID 29 (V): CA 61.832 61.832 60.686 1.146 RESID 29 (V): CB 36.454 36.454 36.359 0.095 RESID 29 (V): H 9.036 9.036 8.702 0.334 RESID 30 (L): N 132.216 132.216 130.248 1.968 RESID 30 (L): HA 5.283 5.283 5.243 0.040 RESID 30 (L): C 173.473 173.473 174.509 -1.036 RESID 30 (L): CA 53.255 53.255 52.937 0.318 RESID 30 (L): CB 44.978 44.978 42.698 2.280 RESID 30 (L): H 9.531 9.531 9.232 0.299 RESID 31 (D): N 122.346 122.346 124.794 -2.448 RESID 31 (D): HA 5.122 5.122 5.190 -0.068 RESID 31 (D): C 177.018 177.018 175.589 1.429 RESID 31 (D): CA 53.744 53.744 53.311 0.433 RESID 31 (D): CB 43.967 43.967 44.121 -0.154 RESID 31 (D): H 8.488 8.488 8.983 -0.495 RESID 32 (N): N 125.904 125.904 120.038 5.866 RESID 32 (N): HA 4.389 4.389 4.393 -0.004 RESID 32 (N): CA 54.413 54.413 54.103 0.310 RESID 32 (N): CB 37.862 37.862 37.167 0.695 RESID 32 (N): H 9.237 9.237 9.050 0.187 RESID 33 (G): N 102.880 102.880 102.884 -0.004 RESID 33 (G): C 173.274 173.274 174.192 -0.918 RESID 33 (G): CA 45.947 45.947 45.560 0.387 RESID 33 (G): H 9.027 9.027 8.504 0.523 RESID 34 (I): N 122.650 122.650 123.735 -1.085 RESID 34 (I): C 174.755 174.755 174.914 -0.159 RESID 34 (I): CA 59.277 59.277 60.552 -1.275 RESID 34 (I): CB 39.293 39.293 37.673 1.620 RESID 34 (I): H 7.934 7.934 7.428 0.506 RESID 35 (L): N 132.274 132.274 130.488 1.786 RESID 35 (L): HA 5.430 5.430 4.685 0.745 RESID 35 (L): C 175.154 175.154 174.896 0.258 RESID 35 (L): CA 53.223 53.223 53.473 -0.250 RESID 35 (L): CB 44.557 44.557 42.633 1.924 RESID 35 (L): H 9.257 9.257 9.014 0.243 RESID 36 (S): N 123.850 123.850 122.540 1.310 RESID 36 (S): HA 5.377 5.377 4.349 1.028 RESID 36 (S): C 171.941 171.941 171.871 0.070 RESID 36 (S): CA 57.378 57.378 57.435 -0.057 RESID 36 (S): CB 66.081 66.081 65.002 1.079 RESID 36 (S): H 9.657 9.657 8.676 0.981 RESID 37 (Y): N 115.856 115.856 123.825 -7.969 RESID 37 (Y): HA 5.647 5.647 4.590 1.057 RESID 37 (Y): C 172.754 172.754 173.146 -0.392 RESID 37 (Y): CA 54.712 54.712 56.044 -1.332 RESID 37 (Y): CB 39.725 39.725 40.917 -1.192 RESID 37 (Y): H 7.442 7.442 7.992 -0.550 RESID 38 (Y): N 118.122 118.122 124.871 -6.749 RESID 38 (Y): C 175.765 175.765 174.875 0.890 RESID 38 (Y): CA 56.276 56.276 56.628 -0.352 RESID 38 (Y): CB 43.323 43.323 41.675 1.648 RESID 38 (Y): H 9.079 9.079 8.870 0.209 RESID 39 (D): N 122.199 122.199 118.868 3.331 RESID 39 (D): HA 4.605 4.605 4.573 0.032 RESID 39 (D): C 176.308 176.308 176.609 -0.301 RESID 39 (D): CA 58.335 58.335 55.469 2.866 RESID 39 (D): CB 40.474 40.474 41.966 -1.492 RESID 39 (D): H 9.455 9.455 8.716 0.739 RESID 40 (S): N 107.524 107.524 113.336 -5.812 RESID 40 (S): HA 4.542 4.542 4.805 -0.263 RESID 40 (S): C 173.730 173.730 174.462 -0.732 RESID 40 (S): CA 57.306 57.306 57.100 0.206 RESID 40 (S): CB 65.573 65.573 65.104 0.469 RESID 40 (S): H 7.482 7.482 8.287 -0.805 RESID 41 (Q): N 123.420 123.420 120.686 2.734 RESID 41 (Q): HA 2.474 2.474 2.960 -0.486 RESID 41 (Q): C 177.036 177.036 175.480 1.556 RESID 41 (Q): CA 58.321 58.321 58.045 0.276 RESID 41 (Q): CB 27.164 27.164 27.868 -0.704 RESID 41 (Q): H 8.808 8.808 8.423 0.385 RESID 42 (D): N 116.813 116.813 119.104 -2.291 RESID 42 (D): HA 4.253 4.253 4.461 -0.208 RESID 42 (D): C 176.577 176.577 176.596 -0.019 RESID 42 (D): CA 55.803 55.803 55.940 -0.137 RESID 42 (D): CB 40.541 40.541 40.479 0.062 RESID 42 (D): H 7.736 7.736 8.100 -0.364 RESID 43 (D): N 117.372 117.372 120.083 -2.711 RESID 43 (D): C 177.159 177.159 177.622 -0.463 RESID 43 (D): CA 54.786 54.786 55.908 -1.122 RESID 43 (D): CB 42.605 42.605 41.029 1.576 RESID 43 (D): H 7.357 7.357 7.667 -0.310 RESID 44 (V): N 121.936 121.936 119.206 2.730 RESID 44 (V): HA 3.343 3.343 2.645 0.698 RESID 44 (V): C 178.207 178.207 176.679 1.528 RESID 44 (V): CA 65.373 65.373 65.272 0.101 RESID 44 (V): CB 31.107 31.107 30.662 0.445 RESID 44 (V): H 7.038 7.038 7.742 -0.704 RESID 45 (C): N 115.418 115.418 115.117 0.301 RESID 45 (C): HA 4.417 4.417 4.140 0.277 RESID 45 (C): C 175.120 175.120 175.931 -0.811 RESID 45 (C): CA 59.226 59.226 60.171 -0.945 RESID 45 (C): CB 27.083 27.083 28.241 -1.158 RESID 45 (C): H 8.107 8.107 8.198 -0.091 RESID 46 (K): N 121.812 121.812 118.953 2.859 RESID 46 (K): HA 4.402 4.402 4.623 -0.221 RESID 46 (K): C 177.057 177.057 177.551 -0.494 RESID 46 (K): CA 56.851 56.851 55.767 1.085 RESID 46 (K): CB 33.116 33.116 33.295 -0.179 RESID 46 (K): H 7.826 7.826 7.772 0.054 RESID 47 (G): N 107.480 107.480 108.263 -0.783 RESID 47 (G): C 173.017 173.017 175.664 -2.647 RESID 47 (G): CA 44.270 44.270 46.331 -2.061 RESID 47 (G): H 7.727 7.727 8.468 -0.741 RESID 48 (S): N 116.349 116.349 119.276 -2.927 RESID 48 (S): HA 3.744 3.744 4.477 -0.733 RESID 48 (S): C 175.219 175.219 175.869 -0.650 RESID 48 (S): CA 58.048 58.048 59.208 -1.160 RESID 48 (S): CB 63.828 63.828 63.332 0.496 RESID 48 (S): H 8.459 8.459 8.416 0.043 RESID 49 (K): N 121.212 121.212 118.269 2.943 RESID 49 (K): HA 4.139 4.139 4.021 0.118 RESID 49 (K): C 176.490 176.490 176.012 0.478 RESID 49 (K): CA 55.575 55.575 58.129 -2.554 RESID 49 (K): CB 32.202 32.202 30.961 1.241 RESID 49 (K): H 8.374 8.374 7.896 0.478 RESID 50 (G): N 106.064 106.064 108.369 -2.305 RESID 50 (G): C 170.989 170.989 173.296 -2.307 RESID 50 (G): CA 45.094 45.094 45.827 -0.733 RESID 50 (G): H 6.707 6.707 7.906 -1.199 RESID 51 (S): N 113.370 113.370 119.535 -6.165 RESID 51 (S): HA 5.353 5.353 4.498 0.855 RESID 51 (S): C 172.793 172.793 173.549 -0.756 RESID 51 (S): CA 57.684 57.684 56.593 1.091 RESID 51 (S): CB 65.904 65.904 66.332 -0.428 RESID 51 (S): H 8.165 8.165 8.125 0.040 RESID 52 (I): N 123.543 123.543 123.628 -0.085 RESID 52 (I): HA 4.203 4.203 4.003 0.200 RESID 52 (I): C 174.296 174.296 174.747 -0.451 RESID 52 (I): CA 60.232 60.232 60.770 -0.538 RESID 52 (I): CB 42.277 42.277 39.279 2.998 RESID 52 (I): H 9.291 9.291 8.787 0.504 RESID 53 (K): N 127.671 127.671 127.821 -0.150 RESID 53 (K): HA 4.418 4.418 4.537 -0.119 RESID 53 (K): C 176.204 176.204 176.336 -0.132 RESID 53 (K): CA 56.273 56.273 55.426 0.847 RESID 53 (K): CB 32.239 32.239 32.296 -0.057 RESID 53 (K): H 8.442 8.442 8.745 -0.303 RESID 54 (M): N 124.264 124.264 121.376 2.888 RESID 54 (M): HA 4.565 4.565 4.394 0.171 RESID 54 (M): C 178.812 178.812 176.130 2.682 RESID 54 (M): CA 55.632 55.632 56.714 -1.082 RESID 54 (M): H 8.156 8.156 7.843 0.313 RESID 55 (A): N 119.401 119.401 121.846 -2.445 RESID 55 (A): HA 4.138 4.138 4.173 -0.035 RESID 55 (A): C 178.775 178.775 179.459 -0.684 RESID 55 (A): CA 55.027 55.027 54.763 0.264 RESID 55 (A): CB 19.320 19.320 18.382 0.938 RESID 55 (A): H 8.816 8.816 7.898 0.918 RESID 56 (V): N 106.427 106.427 113.742 -7.315 RESID 56 (V): HA 4.558 4.558 4.099 0.459 RESID 56 (V): C 175.044 175.044 175.562 -0.518 RESID 56 (V): CA 60.196 60.196 63.939 -3.743 RESID 56 (V): CB 31.832 31.832 31.995 -0.163 RESID 56 (V): H 7.126 7.126 7.796 -0.670 RESID 57 (C): N 120.020 120.020 118.225 1.795 RESID 57 (C): C 173.804 173.804 172.912 0.892 RESID 57 (C): CA 58.190 58.190 57.299 0.891 RESID 57 (C): CB 30.086 30.086 31.068 -0.982 RESID 57 (C): H 7.407 7.407 7.396 0.011 RESID 58 (E): N 124.517 124.517 119.612 4.905 RESID 58 (E): C 175.057 175.057 174.785 0.272 RESID 58 (E): CA 54.953 54.953 54.244 0.709 RESID 58 (E): CB 31.854 31.854 32.947 -1.093 RESID 58 (E): H 8.802 8.802 8.510 0.292 RESID 59 (I): N 124.328 124.328 122.930 1.398 RESID 59 (I): HA 4.616 4.616 4.303 0.313 RESID 59 (I): C 175.506 175.506 174.957 0.549 RESID 59 (I): CA 60.684 60.684 60.111 0.573 RESID 59 (I): CB 39.690 39.690 38.675 1.016 RESID 59 (I): H 8.698 8.698 8.499 0.199 RESID 60 (K): N 128.368 128.368 129.603 -1.235 RESID 60 (K): C 175.590 175.590 174.802 0.788 RESID 60 (K): CA 54.620 54.620 54.016 0.604 RESID 60 (K): CB 34.844 34.844 33.895 0.949 RESID 60 (K): H 9.193 9.193 8.472 0.721 RESID 61 (V): N 125.010 125.010 121.814 3.196 RESID 61 (V): HA 4.002 4.002 4.526 -0.524 RESID 61 (V): C 175.339 175.339 173.765 1.574 RESID 61 (V): CA 62.356 62.356 60.264 2.092 RESID 61 (V): CB 33.123 33.123 34.555 -1.432 RESID 61 (V): H 8.793 8.793 8.438 0.355 RESID 62 (H): N 128.494 128.494 126.116 2.378 RESID 62 (H): HA 4.323 4.323 4.809 -0.486 RESID 62 (H): CA 58.696 58.696 55.934 2.763 RESID 62 (H): CB 32.870 32.870 32.419 0.451 RESID 62 (H): H 7.462 7.462 8.607 -1.145 RESID 63 (S): HA 4.217 4.217 4.605 -0.388 RESID 63 (S): CA 60.341 60.341 57.952 2.389 RESID 63 (S): CB 63.582 63.582 66.134 -2.552 RESID 64 (A): HA 4.567 4.567 4.011 0.556 RESID 64 (A): C 176.765 176.765 177.555 -0.790 RESID 64 (A): CA 53.098 53.098 53.698 -0.600 RESID 64 (A): CB 20.953 20.953 17.288 3.665 RESID 65 (D): N 121.526 121.526 122.984 -1.458 RESID 65 (D): C 176.373 176.373 175.285 1.088 RESID 65 (D): CB 40.931 40.931 41.735 -0.804 RESID 65 (D): H 8.969 8.969 8.404 0.565 RESID 66 (N): N 122.414 122.414 117.847 4.567 RESID 66 (N): HA 4.534 4.534 4.770 -0.236 RESID 66 (N): C 174.154 174.154 174.387 -0.233 RESID 66 (N): CA 54.138 54.138 53.345 0.793 RESID 66 (N): CB 37.392 37.392 39.845 -2.453 RESID 66 (N): H 8.407 8.407 8.445 -0.038 RESID 67 (T): N 104.908 104.908 107.284 -2.376 RESID 67 (T): HA 4.240 4.240 3.948 0.292 RESID 67 (T): C 175.932 175.932 173.307 2.625 RESID 67 (T): CA 62.196 62.196 63.417 -1.221 RESID 67 (T): CB 69.977 69.977 67.207 2.770 RESID 67 (T): H 8.368 8.368 8.542 -0.174 RESID 68 (R): N 122.715 122.715 119.028 3.687 RESID 68 (R): HA 5.055 5.055 4.691 0.364 RESID 68 (R): C 176.355 176.355 174.757 1.598 RESID 68 (R): CA 56.412 56.412 54.651 1.761 RESID 68 (R): CB 34.378 34.378 31.778 2.600 RESID 68 (R): H 7.541 7.541 7.919 -0.378 RESID 69 (M): N 120.293 120.293 118.261 2.032 RESID 69 (M): HA 5.025 5.025 5.096 -0.071 RESID 69 (M): C 172.526 172.526 173.454 -0.928 RESID 69 (M): CA 55.311 55.311 55.561 -0.250 RESID 69 (M): CB 37.154 37.154 36.617 0.536 RESID 69 (M): H 9.035 9.035 8.174 0.861 RESID 70 (E): N 121.814 121.814 117.077 4.737 RESID 70 (E): HA 5.398 5.398 5.572 -0.174 RESID 70 (E): C 173.671 173.671 174.427 -0.756 RESID 70 (E): CA 54.472 54.472 54.659 -0.187 RESID 70 (E): CB 33.851 33.851 34.421 -0.570 RESID 70 (E): H 9.045 9.045 9.153 -0.108 RESID 71 (L): N 123.399 123.399 121.534 1.865 RESID 71 (L): HA 5.177 5.177 4.820 0.357 RESID 71 (L): C 175.506 175.506 174.826 0.680 RESID 71 (L): CA 53.288 53.288 53.773 -0.485 RESID 71 (L): CB 43.749 43.749 46.161 -2.413 RESID 71 (L): H 8.695 8.695 8.588 0.107 RESID 72 (I): N 124.314 124.314 118.704 5.610 RESID 72 (I): HA 4.253 4.253 4.651 -0.398 RESID 72 (I): C 175.469 175.469 173.742 1.727 RESID 72 (I): CA 60.828 60.828 60.014 0.814 RESID 72 (I): CB 39.898 39.898 38.880 1.018 RESID 72 (I): H 8.978 8.978 8.673 0.305 RESID 73 (I): N 129.140 129.140 120.209 8.931 RESID 73 (I): CB 40.058 40.058 41.390 -1.332 RESID 73 (I): H 8.625 8.625 7.854 0.771 RESID 74 (P): HA 4.228 4.228 4.447 -0.219 RESID 74 (P): CA 64.456 64.456 63.941 0.515 RESID 74 (P): CB 31.773 31.773 31.298 0.475 RESID 75 (G): N 112.573 112.573 113.183 -0.610 RESID 75 (G): C 174.005 174.005 173.599 0.406 RESID 75 (G): CA 45.558 45.558 45.302 0.256 RESID 75 (G): H 8.703 8.703 8.881 -0.178 RESID 76 (E): N 119.016 119.016 119.885 -0.869 RESID 76 (E): C 175.916 175.916 174.423 1.493 RESID 76 (E): CA 56.271 56.271 54.932 1.339 RESID 76 (E): H 8.197 8.197 8.080 0.117 RESID 77 (Q): N 118.255 118.255 120.918 -2.663 RESID 77 (Q): HA 4.525 4.525 4.428 0.097 RESID 77 (Q): CA 55.704 55.704 55.850 -0.146 RESID 77 (Q): CB 30.981 30.981 28.437 2.544 RESID 77 (Q): H 8.285 8.285 8.658 -0.373 RESID 78 (H): N 121.575 121.575 122.529 -0.954 RESID 78 (H): C 173.839 173.839 173.025 0.814 RESID 78 (H): CA 55.485 55.485 55.957 -0.472 RESID 78 (H): H 8.560 8.560 8.027 0.533 RESID 79 (F): N 125.005 125.005 122.086 2.919 RESID 79 (F): C 174.351 174.351 173.752 0.599 RESID 79 (F): CA 56.285 56.285 56.808 -0.523 RESID 79 (F): CB 40.770 40.770 41.100 -0.330 RESID 79 (F): H 9.087 9.087 7.685 1.402 RESID 80 (Y): N 124.361 124.361 124.310 0.051 RESID 80 (Y): HA 5.177 5.177 4.748 0.429 RESID 80 (Y): C 175.253 175.253 174.982 0.271 RESID 80 (Y): CA 56.763 56.763 56.991 -0.228 RESID 80 (Y): CB 39.769 39.769 39.430 0.339 RESID 80 (Y): H 8.866 8.866 8.631 0.235 RESID 81 (M): N 120.306 120.306 119.684 0.622 RESID 81 (M): HA 5.953 5.953 5.121 0.832 RESID 81 (M): C 175.038 175.038 174.054 0.984 RESID 81 (M): CA 54.451 54.451 54.623 -0.172 RESID 81 (M): CB 38.697 38.697 36.915 1.782 RESID 81 (M): H 8.836 8.836 8.451 0.385 RESID 82 (K): N 121.222 121.222 120.449 0.773 RESID 82 (K): C 174.355 174.355 175.162 -0.807 RESID 82 (K): CA 55.350 55.350 54.714 0.636 RESID 82 (K): CB 36.179 36.179 36.418 -0.239 RESID 82 (K): H 9.098 9.098 8.840 0.258 RESID 83 (A): N 126.680 126.680 119.835 6.845 RESID 83 (A): HA 4.760 4.760 4.581 0.179 RESID 83 (A): C 177.120 177.120 176.864 0.256 RESID 83 (A): CA 49.943 49.943 50.649 -0.706 RESID 83 (A): CB 21.326 21.326 21.356 -0.030 RESID 83 (A): H 8.732 8.732 7.936 0.796 RESID 84 (V): N 115.360 115.360 119.187 -3.827 RESID 84 (V): HA 3.815 3.815 3.492 0.323 RESID 84 (V): C 175.637 175.637 175.291 0.346 RESID 84 (V): CA 64.889 64.889 65.478 -0.589 RESID 84 (V): CB 32.025 32.025 32.380 -0.355 RESID 84 (V): H 9.088 9.088 8.960 0.128 RESID 85 (N): N 109.626 109.626 113.075 -3.449 RESID 85 (N): HA 4.445 4.445 4.662 -0.217 RESID 85 (N): CA 52.228 52.228 52.497 -0.269 RESID 85 (N): CB 39.666 39.666 40.367 -0.701 RESID 85 (N): H 7.255 7.255 7.732 -0.477 RESID 86 (A): N 122.120 122.120 121.996 0.124 RESID 86 (A): HA 4.174 4.174 4.371 -0.197 RESID 86 (A): C 180.174 180.174 178.544 1.630 RESID 86 (A): CA 55.112 55.112 54.830 0.282 RESID 86 (A): CB 18.729 18.729 19.179 -0.450 RESID 86 (A): H 8.640 8.640 8.684 -0.044 RESID 87 (A): N 124.182 124.182 120.570 3.612 RESID 87 (A): HA 4.181 4.181 4.167 0.014 RESID 87 (A): C 181.170 181.170 179.080 2.090 RESID 87 (A): CA 55.166 55.166 54.796 0.370 RESID 87 (A): CB 17.654 17.654 18.163 -0.510 RESID 87 (A): H 8.360 8.360 7.994 0.366 RESID 88 (E): N 119.969 119.969 119.710 0.259 RESID 88 (E): HA 4.238 4.238 4.031 0.207 RESID 88 (E): C 178.862 178.862 178.482 0.380 RESID 88 (E): CA 59.248 59.248 59.071 0.177 RESID 88 (E): CB 29.937 29.937 29.271 0.666 RESID 88 (E): H 8.720 8.720 8.249 0.471 RESID 89 (R): N 119.258 119.258 120.180 -0.922 RESID 89 (R): HA 3.759 3.759 4.153 -0.394 RESID 89 (R): C 177.540 177.540 178.696 -1.156 RESID 89 (R): CA 61.154 61.154 59.538 1.616 RESID 89 (R): CB 29.703 29.703 30.028 -0.325 RESID 89 (R): H 7.908 7.908 7.856 0.052 RESID 90 (Q): N 118.561 118.561 119.074 -0.513 RESID 90 (Q): HA 4.009 4.009 3.997 0.012 RESID 90 (Q): C 177.400 177.400 178.347 -0.947 RESID 90 (Q): CA 59.104 59.104 59.299 -0.195 RESID 90 (Q): CB 27.780 27.780 28.555 -0.775 RESID 90 (Q): H 8.030 8.030 8.060 -0.030 RESID 91 (R): N 118.108 118.108 118.450 -0.342 RESID 91 (R): HA 3.938 3.938 3.874 0.064 RESID 91 (R): C 179.997 179.997 178.708 1.289 RESID 91 (R): CA 59.787 59.787 59.453 0.334 RESID 91 (R): CB 30.409 30.409 29.710 0.699 RESID 91 (R): H 7.673 7.673 8.419 -0.746 RESID 92 (W): N 119.458 119.458 118.915 0.543 RESID 92 (W): HA 4.093 4.093 4.423 -0.330 RESID 92 (W): C 178.123 178.123 178.636 -0.513 RESID 92 (W): CA 61.653 61.653 60.367 1.286 RESID 92 (W): CB 28.981 28.981 29.282 -0.301 RESID 92 (W): H 7.863 7.863 7.423 0.440 RESID 93 (L): N 120.008 120.008 119.316 0.692 RESID 93 (L): HA 3.957 3.957 3.995 -0.038 RESID 93 (L): C 180.904 180.904 179.682 1.222 RESID 93 (L): CA 58.720 58.720 57.658 1.062 RESID 93 (L): CB 41.501 41.501 40.331 1.171 RESID 93 (L): H 8.974 8.974 8.207 0.767 RESID 94 (V): N 120.390 120.390 119.471 0.919 RESID 94 (V): HA 3.661 3.661 3.525 0.136 RESID 94 (V): C 178.715 178.715 177.888 0.827 RESID 94 (V): CA 66.320 66.320 66.916 -0.596 RESID 94 (V): CB 31.862 31.862 31.451 0.411 RESID 94 (V): H 8.189 8.189 8.667 -0.478 RESID 95 (A): N 123.931 123.931 121.816 2.115 RESID 95 (A): HA 4.090 4.090 4.006 0.084 RESID 95 (A): C 180.143 180.143 179.715 0.428 RESID 95 (A): CA 55.408 55.408 55.082 0.326 RESID 95 (A): CB 18.829 18.829 18.507 0.322 RESID 95 (A): H 7.281 7.281 7.543 -0.262 RESID 96 (L): N 118.121 118.121 118.641 -0.520 RESID 96 (L): HA 3.984 3.984 3.946 0.038 RESID 96 (L): C 179.370 179.370 179.688 -0.318 RESID 96 (L): CA 57.757 57.757 57.676 0.081 RESID 96 (L): CB 41.838 41.838 41.859 -0.021 RESID 96 (L): H 9.338 9.338 8.787 0.551 RESID 97 (G): N 105.829 105.829 103.252 2.577 RESID 97 (G): C 176.391 176.391 175.577 0.814 RESID 97 (G): CA 46.627 46.627 46.139 0.488 RESID 97 (G): H 8.228 8.228 8.078 0.150 RESID 98 (S): N 117.592 117.592 116.541 1.051 RESID 98 (S): HA 4.353 4.353 4.209 0.144 RESID 98 (S): C 176.016 176.016 175.995 0.021 RESID 98 (S): CA 60.876 60.876 60.947 -0.071 RESID 98 (S): CB 63.110 63.110 63.037 0.073 RESID 98 (S): H 7.991 7.991 7.306 0.685 RESID 99 (S): N 116.943 116.943 116.737 0.206 RESID 99 (S): HA 4.334 4.334 4.535 -0.201 RESID 99 (S): C 175.349 175.349 175.835 -0.486 RESID 99 (S): CA 60.584 60.584 60.605 -0.021 RESID 99 (S): CB 63.867 63.867 63.459 0.408 RESID 99 (S): H 7.966 7.966 7.831 0.135 RESID 100 (K): N 119.689 119.689 121.641 -1.952 RESID 100 (K): HA 4.063 4.063 4.402 -0.339 RESID 100 (K): C 176.818 176.818 177.926 -1.108 RESID 100 (K): CA 57.839 57.839 56.375 1.464 RESID 100 (K): CB 32.238 32.238 32.235 0.003 RESID 100 (K): H 7.708 7.708 7.632 0.076 RESID 101 (A): N 122.140 122.140 123.156 -1.016 RESID 101 (A): HA 4.291 4.291 4.085 0.206 RESID 101 (A): C 177.833 177.833 178.205 -0.372 RESID 101 (A): CA 53.194 53.194 54.947 -1.753 RESID 101 (A): CB 19.071 19.071 18.212 0.859 RESID 101 (A): H 7.826 7.826 8.305 -0.479 RESID 102 (C): N 117.529 117.529 115.159 2.370 RESID 102 (C): HA 4.454 4.454 4.783 -0.329 RESID 102 (C): C 174.839 174.839 174.481 0.358 RESID 102 (C): CA 59.257 59.257 57.752 1.505 RESID 102 (C): CB 27.686 27.686 28.283 -0.597 RESID 102 (C): H 7.997 7.997 8.000 -0.003 RESID 103 (L): N 124.244 124.244 122.571 1.673 RESID 103 (L): HA 4.475 4.475 4.753 -0.278 RESID 103 (L): C 177.470 177.470 177.272 0.198 RESID 103 (L): CA 55.411 55.411 54.938 0.473 RESID 103 (L): CB 42.307 42.307 43.690 -1.383 RESID 103 (L): H 8.201 8.201 7.713 0.488 RESID 104 (T): N 114.544 114.544 113.642 0.902 RESID 104 (T): HA 4.359 4.359 4.292 0.067 RESID 104 (T): C 174.069 174.069 174.647 -0.578 RESID 104 (T): CA 61.954 61.954 61.485 0.469 RESID 104 (T): CB 69.880 69.880 69.940 -0.060 RESID 104 (T): H 8.084 8.084 7.882 0.202 RESID 105 (D): N 123.310 123.310 121.169 2.141 RESID 105 (D): C 176.348 176.348 177.209 -0.861 RESID 105 (D): CA 54.445 54.445 57.105 -2.660 RESID 105 (D): CB 41.245 41.245 40.877 0.368 RESID 105 (D): H 8.340 8.340 8.738 -0.398 RESID 106 (T): N 115.066 115.066 115.471 -0.405 RESID 106 (T): HA 4.329 4.329 4.698 -0.369 RESID 106 (T): C 174.532 174.532 174.117 0.415 RESID 106 (T): CA 62.010 62.010 61.290 0.720 RESID 106 (T): CB 69.646 69.646 68.642 1.004 RESID 106 (T): H 8.127 8.127 7.777 0.350 RESID 107 (R): N 124.233 124.233 128.814 -4.581 RESID 107 (R): HA 4.419 4.419 4.516 -0.097 RESID 107 (R): C 175.750 175.750 175.607 0.143 RESID 107 (R): CA 56.332 56.332 54.468 1.864 RESID 107 (R): CB 30.732 30.732 28.446 2.286 RESID 107 (R): H 8.358 8.358 7.693 0.665 N HA C CA CB H RESID 3 (L): 8.485 -0.590 1.547 2.047 -1.911 1.102 RESID 4 (G): 3.036 ----- -0.708 0.375 ----- -0.134 RESID 5 (S): 1.530 ----- ----- ----- ----- 0.039 RESID 6 (P): ----- 0.007 0.928 0.028 ----- ----- RESID 7 (E): -3.067 -0.293 0.515 1.354 -2.004 -0.324 RESID 8 (F): -3.595 -0.200 0.772 -0.986 0.558 -0.916 RESID 9 (M): -0.267 -0.664 -2.352 1.062 0.378 -0.604 RESID 10 (E): -6.665 0.351 -0.758 -0.416 0.129 -0.907 RESID 11 (G): 0.666 ----- -1.237 0.653 ----- -0.281 RESID 12 (V): 0.058 -0.095 3.340 -0.528 0.333 -0.048 RESID 13 (L): -2.241 -0.472 -0.063 0.938 1.481 -0.418 RESID 14 (Y): -8.104 0.263 -0.050 -0.401 2.496 0.237 RESID 15 (K): 0.425 0.843 0.346 -0.259 1.769 1.182 RESID 16 (W): -1.290 -1.032 -0.222 0.564 -0.526 -0.623 RESID 17 (T): 2.485 0.025 ----- 0.569 -0.250 -1.590 RESID 18 (N): -1.771 -0.396 ----- -4.104 0.690 -1.340 RESID 19 (Y): 5.620 0.159 1.736 3.112 0.661 0.983 RESID 20 (L): -0.813 0.303 0.325 0.157 0.473 0.406 RESID 21 (T): 1.345 -0.107 -0.030 0.486 -1.196 -0.209 RESID 22 (G): -0.784 ----- 1.303 1.087 ----- 0.012 RESID 23 (W): 3.639 ----- 1.774 1.916 -1.013 0.956 RESID 24 (Q): 1.892 0.715 ----- -0.269 -0.072 0.625 RESID 25 (P): ----- -0.083 0.750 0.320 0.579 ----- RESID 26 (R): 0.368 ----- -1.948 -0.811 -0.912 0.674 RESID 27 (W): -0.505 0.121 0.089 -1.263 0.070 -0.118 RESID 28 (F): 2.802 -0.096 0.906 1.089 0.103 1.138 RESID 29 (V): -5.213 ----- 1.445 1.146 0.095 0.334 RESID 30 (L): 1.968 0.040 -1.036 0.318 2.280 0.299 RESID 31 (D): -2.448 -0.068 1.429 0.433 -0.154 -0.495 RESID 32 (N): 5.866 -0.004 ----- 0.310 0.695 0.187 RESID 33 (G): -0.004 ----- -0.918 0.387 ----- 0.523 RESID 34 (I): -1.085 ----- -0.159 -1.275 1.620 0.506 RESID 35 (L): 1.786 0.745 0.258 -0.250 1.924 0.243 RESID 36 (S): 1.310 1.028 0.070 -0.057 1.079 0.981 RESID 37 (Y): -7.969 1.057 -0.392 -1.332 -1.192 -0.550 RESID 38 (Y): -6.749 ----- 0.890 -0.352 1.648 0.209 RESID 39 (D): 3.331 0.032 -0.301 2.866 -1.492 0.739 RESID 40 (S): -5.812 -0.263 -0.732 0.206 0.469 -0.805 RESID 41 (Q): 2.734 -0.486 1.556 0.276 -0.704 0.385 RESID 42 (D): -2.291 -0.208 -0.019 -0.137 0.062 -0.364 RESID 43 (D): -2.711 ----- -0.463 -1.122 1.576 -0.310 RESID 44 (V): 2.730 0.698 1.528 0.101 0.445 -0.704 RESID 45 (C): 0.301 0.277 -0.811 -0.945 -1.158 -0.091 RESID 46 (K): 2.859 -0.221 -0.494 1.085 -0.179 0.054 RESID 47 (G): -0.783 ----- -2.647 -2.061 ----- -0.741 RESID 48 (S): -2.927 -0.733 -0.650 -1.160 0.496 0.043 RESID 49 (K): 2.943 0.118 0.478 -2.554 1.241 0.478 RESID 50 (G): -2.305 ----- -2.307 -0.733 ----- -1.199 RESID 51 (S): -6.165 0.855 -0.756 1.091 -0.428 0.040 RESID 52 (I): -0.085 0.200 -0.451 -0.538 2.998 0.504 RESID 53 (K): -0.150 -0.119 -0.132 0.847 -0.057 -0.303 RESID 54 (M): 2.888 0.171 2.682 -1.082 ----- 0.313 RESID 55 (A): -2.445 -0.035 -0.684 0.264 0.938 0.918 RESID 56 (V): -7.315 0.459 -0.518 -3.743 -0.163 -0.670 RESID 57 (C): 1.795 ----- 0.892 0.891 -0.982 0.011 RESID 58 (E): 4.905 ----- 0.272 0.709 -1.093 0.292 RESID 59 (I): 1.398 0.313 0.549 0.573 1.016 0.199 RESID 60 (K): -1.235 ----- 0.788 0.604 0.949 0.721 RESID 61 (V): 3.196 -0.524 1.574 2.092 -1.432 0.355 RESID 62 (H): 2.378 -0.486 ----- 2.763 0.451 -1.145 RESID 63 (S): ----- -0.388 ----- 2.389 -2.552 ----- RESID 64 (A): ----- 0.556 -0.790 -0.600 3.665 ----- RESID 65 (D): -1.458 ----- 1.088 ----- -0.804 0.565 RESID 66 (N): 4.567 -0.236 -0.233 0.793 -2.453 -0.038 RESID 67 (T): -2.376 0.292 2.625 -1.221 2.770 -0.174 RESID 68 (R): 3.687 0.364 1.598 1.761 2.600 -0.378 RESID 69 (M): 2.032 -0.071 -0.928 -0.250 0.536 0.861 RESID 70 (E): 4.737 -0.174 -0.756 -0.187 -0.570 -0.108 RESID 71 (L): 1.865 0.357 0.680 -0.485 -2.413 0.107 RESID 72 (I): 5.610 -0.398 1.727 0.814 1.018 0.305 RESID 73 (I): 8.931 ----- ----- ----- -1.332 0.771 RESID 74 (P): ----- -0.219 ----- 0.515 0.475 ----- RESID 75 (G): -0.610 ----- 0.406 0.256 ----- -0.178 RESID 76 (E): -0.869 ----- 1.493 1.339 ----- 0.117 RESID 77 (Q): -2.663 0.097 ----- -0.146 2.544 -0.373 RESID 78 (H): -0.954 ----- 0.814 -0.472 ----- 0.533 RESID 79 (F): 2.919 ----- 0.599 -0.523 -0.330 1.402 RESID 80 (Y): 0.051 0.429 0.271 -0.228 0.339 0.235 RESID 81 (M): 0.622 0.832 0.984 -0.172 1.782 0.385 RESID 82 (K): 0.773 ----- -0.807 0.636 -0.239 0.258 RESID 83 (A): 6.845 0.179 0.256 -0.706 -0.030 0.796 RESID 84 (V): -3.827 0.323 0.346 -0.589 -0.355 0.128 RESID 85 (N): -3.449 -0.217 ----- -0.269 -0.701 -0.477 RESID 86 (A): 0.124 -0.197 1.630 0.282 -0.450 -0.044 RESID 87 (A): 3.612 0.014 2.090 0.370 -0.510 0.366 RESID 88 (E): 0.259 0.207 0.380 0.177 0.666 0.471 RESID 89 (R): -0.922 -0.394 -1.156 1.616 -0.325 0.052 RESID 90 (Q): -0.513 0.012 -0.947 -0.195 -0.775 -0.030 RESID 91 (R): -0.342 0.064 1.289 0.334 0.699 -0.746 RESID 92 (W): 0.543 -0.330 -0.513 1.286 -0.301 0.440 RESID 93 (L): 0.692 -0.038 1.222 1.062 1.171 0.767 RESID 94 (V): 0.919 0.136 0.827 -0.596 0.411 -0.478 RESID 95 (A): 2.115 0.084 0.428 0.326 0.322 -0.262 RESID 96 (L): -0.520 0.038 -0.318 0.081 -0.021 0.551 RESID 97 (G): 2.577 ----- 0.814 0.488 ----- 0.150 RESID 98 (S): 1.051 0.144 0.021 -0.071 0.073 0.685 RESID 99 (S): 0.206 -0.201 -0.486 -0.021 0.408 0.135 RESID 100 (K): -1.952 -0.339 -1.108 1.464 0.003 0.076 RESID 101 (A): -1.016 0.206 -0.372 -1.753 0.859 -0.479 RESID 102 (C): 2.370 -0.329 0.358 1.505 -0.597 -0.003 RESID 103 (L): 1.673 -0.278 0.198 0.473 -1.383 0.488 RESID 104 (T): 0.902 0.067 -0.578 0.469 -0.060 0.202 RESID 105 (D): 2.141 ----- -0.861 -2.660 0.368 -0.398 RESID 106 (T): -0.405 -0.369 0.415 0.720 1.004 0.350 RESID 107 (R): -4.581 -0.097 0.143 1.864 2.286 0.665 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 100 Average Difference: -0.233 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 96 Average Difference: -0.037 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 95 Average Difference: -0.226 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 102 Average Difference: -0.159 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 92 Average Difference: -0.224 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 100 Average Difference: -0.085 +/- 0.581 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): C 176.927 176.927 177.451 -0.524 RESID 3 (L): N 122.440 122.440 121.727 0.713 RESID 3 (L): HA 4.309 4.309 3.949 0.360 RESID 3 (L): C 177.798 177.798 178.476 -0.678 RESID 3 (L): CA 55.500 55.500 57.612 -2.112 RESID 3 (L): CB 42.110 42.110 40.143 1.967 RESID 3 (L): H 8.461 8.461 8.951 -0.490 RESID 4 (G): N 110.100 110.100 109.433 0.667 RESID 4 (G): C 173.722 173.722 174.261 -0.539 RESID 4 (G): CA 45.281 45.281 45.067 0.214 RESID 4 (G): H 8.362 8.362 7.962 0.400 RESID 5 (S): N 117.132 117.132 117.966 -0.834 RESID 5 (S): H 8.140 8.140 7.803 0.337 RESID 6 (P): HA 4.368 4.368 4.331 0.037 RESID 6 (P): C 176.615 176.615 175.990 0.625 RESID 6 (P): CA 63.559 63.559 63.579 -0.020 RESID 7 (E): N 120.183 120.183 124.972 -4.789 RESID 7 (E): HA 4.253 4.253 4.582 -0.329 RESID 7 (E): C 175.034 175.034 174.351 0.683 RESID 7 (E): CA 56.605 56.605 55.323 1.282 RESID 7 (E): CB 30.296 30.296 31.153 -0.857 RESID 7 (E): H 8.363 8.363 8.314 0.049 RESID 8 (F): N 122.573 122.573 127.159 -4.586 RESID 8 (F): HA 5.174 5.174 5.413 -0.239 RESID 8 (F): C 174.747 174.747 173.787 0.960 RESID 8 (F): CA 56.975 56.975 57.819 -0.844 RESID 8 (F): CB 41.854 41.854 41.189 0.665 RESID 8 (F): H 7.862 7.862 8.767 -0.905 RESID 9 (M): N 127.566 127.566 128.274 -0.708 RESID 9 (M): HA 4.073 4.073 4.632 -0.559 RESID 9 (M): C 171.163 171.163 173.300 -2.137 RESID 9 (M): CA 54.666 54.666 53.746 0.920 RESID 9 (M): CB 34.935 34.935 35.221 -0.286 RESID 9 (M): H 7.824 7.824 8.356 -0.532 RESID 10 (E): N 118.934 118.934 124.661 -5.727 RESID 10 (E): HA 5.587 5.587 5.117 0.470 RESID 10 (E): C 174.834 174.834 175.691 -0.857 RESID 10 (E): CA 53.420 53.420 53.516 -0.096 RESID 10 (E): CB 32.552 32.552 31.908 0.644 RESID 10 (E): H 7.673 7.673 8.332 -0.659 RESID 11 (G): N 108.503 108.503 107.794 0.709 RESID 11 (G): C 170.871 170.871 172.390 -1.519 RESID 11 (G): CA 45.112 45.112 44.142 0.970 RESID 11 (G): H 7.960 7.960 8.060 -0.100 RESID 12 (V): N 119.772 119.772 121.077 -1.305 RESID 12 (V): HA 4.389 4.389 4.402 -0.013 RESID 12 (V): C 177.803 177.803 174.626 3.177 RESID 12 (V): CA 62.456 62.456 63.482 -1.026 RESID 12 (V): CB 33.166 33.166 32.501 0.665 RESID 12 (V): H 8.423 8.423 8.486 -0.063 RESID 13 (L): N 126.035 126.035 130.025 -3.990 RESID 13 (L): HA 4.358 4.358 4.646 -0.288 RESID 13 (L): C 175.356 175.356 175.383 -0.027 RESID 13 (L): CA 54.191 54.191 52.991 1.200 RESID 13 (L): CB 46.411 46.411 44.406 2.005 RESID 13 (L): H 8.629 8.629 9.008 -0.379 RESID 14 (Y): N 119.274 119.274 126.217 -6.943 RESID 14 (Y): HA 4.992 4.992 4.683 0.309 RESID 14 (Y): C 174.995 174.995 176.255 -1.260 RESID 14 (Y): CA 57.627 57.627 56.159 1.468 RESID 14 (Y): CB 39.433 39.433 38.630 0.803 RESID 14 (Y): H 9.012 9.012 8.406 0.606 RESID 15 (K): N 124.274 124.274 121.080 3.194 RESID 15 (K): HA 5.468 5.468 4.686 0.782 RESID 15 (K): C 175.828 175.828 175.196 0.632 RESID 15 (K): CA 54.120 54.120 55.284 -1.164 RESID 15 (K): CB 37.214 37.214 35.478 1.736 RESID 15 (K): H 9.510 9.510 9.056 0.454 RESID 16 (W): N 129.372 129.372 128.929 0.443 RESID 16 (W): HA 3.851 3.851 5.034 -1.183 RESID 16 (W): C 175.958 175.958 176.113 -0.155 RESID 16 (W): CA 57.958 57.958 56.353 1.605 RESID 16 (W): CB 29.329 29.329 29.730 -0.401 RESID 16 (W): H 8.297 8.297 8.409 -0.112 RESID 17 (T): N 121.104 121.104 119.155 1.949 RESID 17 (T): HA 4.097 4.097 4.235 -0.138 RESID 17 (T): CA 61.412 61.412 60.460 0.952 RESID 17 (T): CB 69.375 69.375 70.096 -0.721 RESID 17 (T): H 6.741 6.741 8.255 -1.514 RESID 18 (N): N 115.691 115.691 122.587 -6.896 RESID 18 (N): HA 4.002 4.002 4.319 -0.317 RESID 18 (N): CA 52.069 52.069 53.265 -1.196 RESID 18 (N): CB 39.292 39.292 37.459 1.833 RESID 18 (N): H 7.343 7.343 8.451 -1.108 RESID 19 (Y): N 115.718 115.718 125.269 -9.551 RESID 19 (Y): HA 4.268 4.268 3.889 0.379 RESID 19 (Y): C 176.094 176.094 174.445 1.649 RESID 19 (Y): CA 60.745 60.745 61.300 -0.555 RESID 19 (Y): CB 37.868 37.868 37.062 0.806 RESID 19 (Y): H 8.291 8.291 8.149 0.142 RESID 20 (L): N 121.168 121.168 119.812 1.356 RESID 20 (L): HA 4.073 4.073 4.031 0.042 RESID 20 (L): C 178.735 178.735 177.300 1.435 RESID 20 (L): CA 56.961 56.961 56.968 -0.007 RESID 20 (L): CB 41.913 41.913 41.829 0.084 RESID 20 (L): H 7.831 7.831 8.129 -0.298 RESID 21 (T): N 108.546 108.546 108.582 -0.036 RESID 21 (T): HA 4.139 4.139 4.256 -0.117 RESID 21 (T): C 175.828 175.828 175.046 0.782 RESID 21 (T): CA 62.209 62.209 61.953 0.256 RESID 21 (T): CB 69.227 69.227 68.630 0.597 RESID 21 (T): H 7.654 7.654 7.738 -0.084 RESID 22 (G): N 110.186 110.186 110.111 0.075 RESID 22 (G): C 175.116 175.116 174.056 1.060 RESID 22 (G): CA 46.127 46.127 45.553 0.574 RESID 22 (G): H 7.665 7.665 7.872 -0.207 RESID 23 (W): N 127.302 127.302 122.937 4.365 RESID 23 (W): C 176.536 176.536 174.575 1.961 RESID 23 (W): CA 57.055 57.055 54.396 2.659 RESID 23 (W): CB 29.802 29.802 31.648 -1.846 RESID 23 (W): H 8.811 8.811 7.818 0.993 RESID 24 (Q): N 122.955 122.955 121.252 1.703 RESID 24 (Q): HA 5.155 5.155 4.436 0.719 RESID 24 (Q): CA 52.347 52.347 52.227 0.120 RESID 24 (Q): CB 31.409 31.409 32.487 -1.078 RESID 24 (Q): H 8.899 8.899 8.568 0.331 RESID 25 (P): HA 4.171 4.171 4.705 -0.534 RESID 25 (P): C 176.873 176.873 176.106 0.767 RESID 25 (P): CA 62.919 62.919 63.269 -0.350 RESID 25 (P): CB 31.421 31.421 32.060 -0.639 RESID 26 (R): N 123.809 123.809 123.838 -0.029 RESID 26 (R): C 173.109 173.109 175.762 -2.653 RESID 26 (R): CA 53.342 53.342 53.031 0.311 RESID 26 (R): CB 34.104 34.104 32.781 1.323 RESID 26 (R): H 9.011 9.011 8.663 0.348 RESID 27 (W): N 121.890 121.890 124.924 -3.034 RESID 27 (W): HA 5.053 5.053 4.882 0.171 RESID 27 (W): C 174.694 174.694 174.590 0.104 RESID 27 (W): CA 56.241 56.241 57.738 -1.497 RESID 27 (W): CB 31.263 31.263 30.519 0.744 RESID 27 (W): H 8.351 8.351 8.598 -0.247 RESID 28 (F): N 128.791 128.791 126.629 2.162 RESID 28 (F): HA 5.357 5.357 5.535 -0.178 RESID 28 (F): C 174.662 174.662 173.943 0.719 RESID 28 (F): CA 56.761 56.761 55.657 1.104 RESID 28 (F): CB 43.209 43.209 42.695 0.514 RESID 28 (F): H 9.003 9.003 7.846 1.157 RESID 29 (V): N 117.785 117.785 122.805 -5.020 RESID 29 (V): C 174.825 174.825 173.511 1.314 RESID 29 (V): CA 61.832 61.832 60.770 1.062 RESID 29 (V): CB 36.454 36.454 36.169 0.285 RESID 29 (V): H 9.036 9.036 8.759 0.277 RESID 30 (L): N 132.216 132.216 130.347 1.869 RESID 30 (L): HA 5.283 5.283 5.297 -0.014 RESID 30 (L): C 173.473 173.473 174.407 -0.934 RESID 30 (L): CA 53.255 53.255 53.456 -0.201 RESID 30 (L): CB 44.978 44.978 43.042 1.936 RESID 30 (L): H 9.531 9.531 9.288 0.243 RESID 31 (D): N 122.346 122.346 125.163 -2.817 RESID 31 (D): HA 5.122 5.122 5.427 -0.305 RESID 31 (D): C 177.018 177.018 175.711 1.307 RESID 31 (D): CA 53.744 53.744 53.560 0.183 RESID 31 (D): CB 43.967 43.967 44.495 -0.528 RESID 31 (D): H 8.488 8.488 9.136 -0.648 RESID 32 (N): N 125.904 125.904 120.132 5.772 RESID 32 (N): HA 4.389 4.389 4.508 -0.119 RESID 32 (N): CA 54.413 54.413 54.367 0.046 RESID 32 (N): CB 37.862 37.862 37.190 0.672 RESID 32 (N): H 9.237 9.237 8.982 0.255 RESID 33 (G): N 102.880 102.880 101.361 1.519 RESID 33 (G): C 173.274 173.274 174.252 -0.978 RESID 33 (G): CA 45.947 45.947 44.952 0.995 RESID 33 (G): H 9.027 9.027 8.568 0.459 RESID 34 (I): N 122.650 122.650 123.663 -1.013 RESID 34 (I): C 174.755 174.755 175.012 -0.257 RESID 34 (I): CA 59.277 59.277 60.450 -1.173 RESID 34 (I): CB 39.293 39.293 37.631 1.662 RESID 34 (I): H 7.934 7.934 7.576 0.358 RESID 35 (L): N 132.274 132.274 130.291 1.983 RESID 35 (L): HA 5.430 5.430 4.786 0.644 RESID 35 (L): C 175.154 175.154 174.947 0.207 RESID 35 (L): CA 53.223 53.223 53.476 -0.253 RESID 35 (L): CB 44.557 44.557 42.743 1.814 RESID 35 (L): H 9.257 9.257 9.018 0.239 RESID 36 (S): N 123.850 123.850 121.762 2.088 RESID 36 (S): HA 5.377 5.377 4.312 1.065 RESID 36 (S): C 171.941 171.941 172.246 -0.305 RESID 36 (S): CA 57.378 57.378 56.123 1.255 RESID 36 (S): CB 66.081 66.081 64.895 1.186 RESID 36 (S): H 9.657 9.657 8.719 0.938 RESID 37 (Y): N 115.856 115.856 121.502 -5.646 RESID 37 (Y): HA 5.647 5.647 4.905 0.742 RESID 37 (Y): C 172.754 172.754 173.879 -1.125 RESID 37 (Y): CA 54.712 54.712 54.750 -0.038 RESID 37 (Y): CB 39.725 39.725 39.123 0.602 RESID 37 (Y): H 7.442 7.442 6.957 0.485 RESID 38 (Y): N 118.122 118.122 122.431 -4.309 RESID 38 (Y): C 175.765 175.765 175.386 0.379 RESID 38 (Y): CA 56.276 56.276 57.075 -0.799 RESID 38 (Y): CB 43.323 43.323 41.938 1.385 RESID 38 (Y): H 9.079 9.079 9.016 0.063 RESID 39 (D): N 122.199 122.199 119.487 2.712 RESID 39 (D): HA 4.605 4.605 4.758 -0.153 RESID 39 (D): C 176.308 176.308 176.546 -0.238 RESID 39 (D): CA 58.335 58.335 55.455 2.880 RESID 39 (D): CB 40.474 40.474 42.260 -1.786 RESID 39 (D): H 9.455 9.455 8.812 0.643 RESID 40 (S): N 107.524 107.524 112.985 -5.461 RESID 40 (S): HA 4.542 4.542 4.734 -0.192 RESID 40 (S): C 173.730 173.730 174.869 -1.139 RESID 40 (S): CA 57.306 57.306 56.915 0.391 RESID 40 (S): CB 65.573 65.573 65.288 0.284 RESID 40 (S): H 7.482 7.482 8.159 -0.677 RESID 41 (Q): N 123.420 123.420 119.591 3.829 RESID 41 (Q): HA 2.474 2.474 2.982 -0.508 RESID 41 (Q): C 177.036 177.036 175.757 1.279 RESID 41 (Q): CA 58.321 58.321 57.657 0.664 RESID 41 (Q): CB 27.164 27.164 27.742 -0.578 RESID 41 (Q): H 8.808 8.808 8.403 0.405 RESID 42 (D): N 116.813 116.813 118.906 -2.093 RESID 42 (D): HA 4.253 4.253 4.539 -0.286 RESID 42 (D): C 176.577 176.577 177.255 -0.678 RESID 42 (D): CA 55.803 55.803 55.719 0.084 RESID 42 (D): CB 40.541 40.541 41.288 -0.748 RESID 42 (D): H 7.736 7.736 7.479 0.257 RESID 43 (D): N 117.372 117.372 119.927 -2.555 RESID 43 (D): C 177.159 177.159 178.021 -0.862 RESID 43 (D): CA 54.786 54.786 56.625 -1.839 RESID 43 (D): CB 42.605 42.605 41.293 1.312 RESID 43 (D): H 7.357 7.357 7.665 -0.308 RESID 44 (V): N 121.936 121.936 117.747 4.189 RESID 44 (V): HA 3.343 3.343 2.383 0.960 RESID 44 (V): C 178.207 178.207 176.851 1.356 RESID 44 (V): CA 65.373 65.373 64.593 0.780 RESID 44 (V): CB 31.107 31.107 31.351 -0.244 RESID 44 (V): H 7.038 7.038 7.473 -0.435 RESID 45 (C): N 115.418 115.418 115.827 -0.409 RESID 45 (C): HA 4.417 4.417 4.220 0.197 RESID 45 (C): C 175.120 175.120 175.439 -0.319 RESID 45 (C): CA 59.226 59.226 61.311 -2.085 RESID 45 (C): CB 27.083 27.083 28.593 -1.510 RESID 45 (C): H 8.107 8.107 8.219 -0.112 RESID 46 (K): N 121.812 121.812 117.032 4.780 RESID 46 (K): HA 4.402 4.402 4.566 -0.164 RESID 46 (K): C 177.057 177.057 177.433 -0.376 RESID 46 (K): CA 56.851 56.851 55.963 0.888 RESID 46 (K): CB 33.116 33.116 33.333 -0.217 RESID 46 (K): H 7.826 7.826 8.176 -0.350 RESID 47 (G): N 107.480 107.480 110.274 -2.794 RESID 47 (G): C 173.017 173.017 174.811 -1.794 RESID 47 (G): CA 44.270 44.270 45.605 -1.335 RESID 47 (G): H 7.727 7.727 8.334 -0.607 RESID 48 (S): N 116.349 116.349 113.152 3.197 RESID 48 (S): HA 3.744 3.744 4.082 -0.338 RESID 48 (S): C 175.219 175.219 174.138 1.081 RESID 48 (S): CA 58.048 58.048 59.550 -1.502 RESID 48 (S): CB 63.828 63.828 63.063 0.765 RESID 48 (S): H 8.459 8.459 8.832 -0.373 RESID 49 (K): N 121.212 121.212 114.893 6.319 RESID 49 (K): HA 4.139 4.139 3.968 0.171 RESID 49 (K): C 176.490 176.490 175.876 0.614 RESID 49 (K): CA 55.575 55.575 57.168 -1.593 RESID 49 (K): CB 32.202 32.202 29.727 2.475 RESID 49 (K): H 8.374 8.374 7.535 0.839 RESID 50 (G): N 106.064 106.064 108.021 -1.957 RESID 50 (G): C 170.989 170.989 172.099 -1.110 RESID 50 (G): CA 45.094 45.094 44.299 0.795 RESID 50 (G): H 6.707 6.707 7.569 -0.862 RESID 51 (S): N 113.370 113.370 118.365 -4.995 RESID 51 (S): HA 5.353 5.353 4.233 1.120 RESID 51 (S): C 172.793 172.793 173.110 -0.317 RESID 51 (S): CA 57.684 57.684 56.456 1.228 RESID 51 (S): CB 65.904 65.904 66.561 -0.657 RESID 51 (S): H 8.165 8.165 8.209 -0.044 RESID 52 (I): N 123.543 123.543 123.091 0.452 RESID 52 (I): HA 4.203 4.203 3.970 0.233 RESID 52 (I): C 174.296 174.296 174.773 -0.477 RESID 52 (I): CA 60.232 60.232 60.650 -0.418 RESID 52 (I): CB 42.277 42.277 39.255 3.022 RESID 52 (I): H 9.291 9.291 8.798 0.493 RESID 53 (K): N 127.671 127.671 128.282 -0.611 RESID 53 (K): HA 4.418 4.418 4.513 -0.095 RESID 53 (K): C 176.204 176.204 176.454 -0.250 RESID 53 (K): CA 56.273 56.273 55.572 0.701 RESID 53 (K): CB 32.239 32.239 31.843 0.396 RESID 53 (K): H 8.442 8.442 8.796 -0.353 RESID 54 (M): N 124.264 124.264 121.374 2.890 RESID 54 (M): HA 4.565 4.565 4.397 0.168 RESID 54 (M): C 178.812 178.812 175.977 2.835 RESID 54 (M): CA 55.632 55.632 56.815 -1.183 RESID 54 (M): H 8.156 8.156 7.775 0.381 RESID 55 (A): N 119.401 119.401 121.118 -1.717 RESID 55 (A): HA 4.138 4.138 4.230 -0.092 RESID 55 (A): C 178.775 178.775 178.778 -0.003 RESID 55 (A): CA 55.027 55.027 54.355 0.673 RESID 55 (A): CB 19.320 19.320 18.797 0.523 RESID 55 (A): H 8.816 8.816 7.893 0.923 RESID 56 (V): N 106.427 106.427 113.965 -7.538 RESID 56 (V): HA 4.558 4.558 4.137 0.421 RESID 56 (V): C 175.044 175.044 175.871 -0.827 RESID 56 (V): CA 60.196 60.196 63.757 -3.561 RESID 56 (V): CB 31.832 31.832 31.890 -0.058 RESID 56 (V): H 7.126 7.126 7.557 -0.431 RESID 57 (C): N 120.020 120.020 117.554 2.466 RESID 57 (C): C 173.804 173.804 173.067 0.737 RESID 57 (C): CA 58.190 58.190 57.051 1.139 RESID 57 (C): CB 30.086 30.086 30.802 -0.716 RESID 57 (C): H 7.407 7.407 7.392 0.015 RESID 58 (E): N 124.517 124.517 119.905 4.612 RESID 58 (E): C 175.057 175.057 174.825 0.232 RESID 58 (E): CA 54.953 54.953 54.395 0.558 RESID 58 (E): CB 31.854 31.854 32.803 -0.949 RESID 58 (E): H 8.802 8.802 8.415 0.387 RESID 59 (I): N 124.328 124.328 123.548 0.780 RESID 59 (I): HA 4.616 4.616 4.310 0.306 RESID 59 (I): C 175.506 175.506 174.990 0.516 RESID 59 (I): CA 60.684 60.684 60.178 0.506 RESID 59 (I): CB 39.690 39.690 38.616 1.074 RESID 59 (I): H 8.698 8.698 8.540 0.158 RESID 60 (K): N 128.368 128.368 129.493 -1.125 RESID 60 (K): C 175.590 175.590 174.925 0.665 RESID 60 (K): CA 54.620 54.620 54.370 0.250 RESID 60 (K): CB 34.844 34.844 33.789 1.055 RESID 60 (K): H 9.193 9.193 8.462 0.731 RESID 61 (V): N 125.010 125.010 120.057 4.953 RESID 61 (V): HA 4.002 4.002 4.610 -0.608 RESID 61 (V): C 175.339 175.339 174.092 1.247 RESID 61 (V): CA 62.356 62.356 60.026 2.330 RESID 61 (V): CB 33.123 33.123 34.061 -0.938 RESID 61 (V): H 8.793 8.793 8.486 0.307 RESID 62 (H): N 128.494 128.494 122.342 6.152 RESID 62 (H): HA 4.323 4.323 4.904 -0.581 RESID 62 (H): CA 58.696 58.696 54.730 3.966 RESID 62 (H): CB 32.870 32.870 32.376 0.494 RESID 62 (H): H 7.462 7.462 8.162 -0.700 RESID 63 (S): HA 4.217 4.217 4.183 0.034 RESID 63 (S): CA 60.341 60.341 60.206 0.135 RESID 63 (S): CB 63.582 63.582 63.695 -0.113 RESID 64 (A): HA 4.567 4.567 4.016 0.551 RESID 64 (A): C 176.765 176.765 177.990 -1.225 RESID 64 (A): CA 53.098 53.098 54.373 -1.276 RESID 64 (A): CB 20.953 20.953 17.461 3.492 RESID 65 (D): N 121.526 121.526 118.072 3.454 RESID 65 (D): C 176.373 176.373 176.485 -0.112 RESID 65 (D): CB 40.931 40.931 42.012 -1.081 RESID 65 (D): H 8.969 8.969 8.670 0.299 RESID 66 (N): N 122.414 122.414 114.833 7.581 RESID 66 (N): HA 4.534 4.534 4.636 -0.102 RESID 66 (N): C 174.154 174.154 173.918 0.236 RESID 66 (N): CA 54.138 54.138 54.059 0.079 RESID 66 (N): CB 37.392 37.392 39.810 -2.418 RESID 66 (N): H 8.407 8.407 8.288 0.119 RESID 67 (T): N 104.908 104.908 110.937 -6.029 RESID 67 (T): HA 4.240 4.240 4.500 -0.260 RESID 67 (T): C 175.932 175.932 173.055 2.877 RESID 67 (T): CA 62.196 62.196 60.542 1.654 RESID 67 (T): CB 69.977 69.977 68.707 1.270 RESID 67 (T): H 8.368 8.368 8.008 0.360 RESID 68 (R): N 122.715 122.715 123.530 -0.815 RESID 68 (R): HA 5.055 5.055 4.470 0.585 RESID 68 (R): C 176.355 176.355 174.400 1.955 RESID 68 (R): CA 56.412 56.412 54.892 1.520 RESID 68 (R): CB 34.378 34.378 33.222 1.156 RESID 68 (R): H 7.541 7.541 7.990 -0.449 RESID 69 (M): N 120.293 120.293 118.626 1.667 RESID 69 (M): HA 5.025 5.025 5.033 -0.008 RESID 69 (M): C 172.526 172.526 173.509 -0.983 RESID 69 (M): CA 55.311 55.311 55.416 -0.105 RESID 69 (M): CB 37.154 37.154 36.706 0.448 RESID 69 (M): H 9.035 9.035 8.283 0.752 RESID 70 (E): N 121.814 121.814 116.674 5.140 RESID 70 (E): HA 5.398 5.398 5.477 -0.079 RESID 70 (E): C 173.671 173.671 174.381 -0.710 RESID 70 (E): CA 54.472 54.472 54.898 -0.426 RESID 70 (E): CB 33.851 33.851 34.456 -0.605 RESID 70 (E): H 9.045 9.045 9.216 -0.171 RESID 71 (L): N 123.399 123.399 121.358 2.041 RESID 71 (L): HA 5.177 5.177 4.873 0.304 RESID 71 (L): C 175.506 175.506 174.753 0.753 RESID 71 (L): CA 53.288 53.288 53.702 -0.414 RESID 71 (L): CB 43.749 43.749 46.490 -2.741 RESID 71 (L): H 8.695 8.695 8.960 -0.265 RESID 72 (I): N 124.314 124.314 118.623 5.691 RESID 72 (I): HA 4.253 4.253 4.683 -0.430 RESID 72 (I): C 175.469 175.469 173.710 1.759 RESID 72 (I): CA 60.828 60.828 60.045 0.783 RESID 72 (I): CB 39.898 39.898 39.119 0.779 RESID 72 (I): H 8.978 8.978 8.689 0.289 RESID 73 (I): N 129.140 129.140 120.032 9.108 RESID 73 (I): CB 40.058 40.058 41.298 -1.240 RESID 73 (I): H 8.625 8.625 7.902 0.723 RESID 74 (P): HA 4.228 4.228 4.481 -0.253 RESID 74 (P): CA 64.456 64.456 63.984 0.472 RESID 74 (P): CB 31.773 31.773 31.482 0.291 RESID 75 (G): N 112.573 112.573 111.635 0.938 RESID 75 (G): C 174.005 174.005 173.951 0.054 RESID 75 (G): CA 45.558 45.558 45.972 -0.414 RESID 75 (G): H 8.703 8.703 8.826 -0.123 RESID 76 (E): N 119.016 119.016 120.222 -1.206 RESID 76 (E): C 175.916 175.916 174.162 1.754 RESID 76 (E): CA 56.271 56.271 54.658 1.613 RESID 76 (E): H 8.197 8.197 8.095 0.102 RESID 77 (Q): N 118.255 118.255 121.424 -3.169 RESID 77 (Q): HA 4.525 4.525 4.302 0.223 RESID 77 (Q): CA 55.704 55.704 56.345 -0.641 RESID 77 (Q): CB 30.981 30.981 28.372 2.608 RESID 77 (Q): H 8.285 8.285 8.529 -0.244 RESID 78 (H): N 121.575 121.575 118.763 2.812 RESID 78 (H): C 173.839 173.839 172.413 1.426 RESID 78 (H): CA 55.485 55.485 55.460 0.025 RESID 78 (H): H 8.560 8.560 7.800 0.760 RESID 79 (F): N 125.005 125.005 123.218 1.787 RESID 79 (F): C 174.351 174.351 173.582 0.769 RESID 79 (F): CA 56.285 56.285 56.678 -0.393 RESID 79 (F): CB 40.770 40.770 41.014 -0.244 RESID 79 (F): H 9.087 9.087 7.870 1.217 RESID 80 (Y): N 124.361 124.361 124.201 0.160 RESID 80 (Y): HA 5.177 5.177 4.851 0.326 RESID 80 (Y): C 175.253 175.253 175.387 -0.134 RESID 80 (Y): CA 56.763 56.763 57.023 -0.260 RESID 80 (Y): CB 39.769 39.769 38.897 0.872 RESID 80 (Y): H 8.866 8.866 8.666 0.200 RESID 81 (M): N 120.306 120.306 120.270 0.036 RESID 81 (M): HA 5.953 5.953 5.174 0.779 RESID 81 (M): C 175.038 175.038 174.053 0.985 RESID 81 (M): CA 54.451 54.451 53.850 0.601 RESID 81 (M): CB 38.697 38.697 35.909 2.788 RESID 81 (M): H 8.836 8.836 8.419 0.417 RESID 82 (K): N 121.222 121.222 118.586 2.636 RESID 82 (K): C 174.355 174.355 174.359 -0.004 RESID 82 (K): CA 55.350 55.350 54.324 1.026 RESID 82 (K): CB 36.179 36.179 37.096 -0.917 RESID 82 (K): H 9.098 9.098 8.687 0.411 RESID 83 (A): N 126.680 126.680 124.117 2.563 RESID 83 (A): HA 4.760 4.760 4.296 0.464 RESID 83 (A): C 177.120 177.120 177.123 -0.003 RESID 83 (A): CA 49.943 49.943 50.473 -0.530 RESID 83 (A): CB 21.326 21.326 20.822 0.504 RESID 83 (A): H 8.732 8.732 8.137 0.595 RESID 84 (V): N 115.360 115.360 118.882 -3.522 RESID 84 (V): HA 3.815 3.815 2.734 1.081 RESID 84 (V): C 175.637 175.637 174.777 0.860 RESID 84 (V): CA 64.889 64.889 65.209 -0.320 RESID 84 (V): CB 32.025 32.025 31.903 0.122 RESID 84 (V): H 9.088 9.088 8.679 0.409 RESID 85 (N): N 109.626 109.626 112.651 -3.025 RESID 85 (N): HA 4.445 4.445 4.728 -0.283 RESID 85 (N): CA 52.228 52.228 52.444 -0.216 RESID 85 (N): CB 39.666 39.666 41.002 -1.336 RESID 85 (N): H 7.255 7.255 7.502 -0.247 RESID 86 (A): N 122.120 122.120 123.057 -0.937 RESID 86 (A): HA 4.174 4.174 4.544 -0.370 RESID 86 (A): C 180.174 180.174 178.835 1.339 RESID 86 (A): CA 55.112 55.112 54.940 0.172 RESID 86 (A): CB 18.729 18.729 19.131 -0.403 RESID 86 (A): H 8.640 8.640 8.587 0.053 RESID 87 (A): N 124.182 124.182 120.971 3.211 RESID 87 (A): HA 4.181 4.181 4.134 0.047 RESID 87 (A): C 181.170 181.170 179.395 1.775 RESID 87 (A): CA 55.166 55.166 54.633 0.533 RESID 87 (A): CB 17.654 17.654 17.953 -0.299 RESID 87 (A): H 8.360 8.360 8.089 0.271 RESID 88 (E): N 119.969 119.969 119.299 0.670 RESID 88 (E): HA 4.238 4.238 3.933 0.305 RESID 88 (E): C 178.862 178.862 178.176 0.686 RESID 88 (E): CA 59.248 59.248 58.789 0.459 RESID 88 (E): CB 29.937 29.937 28.927 1.010 RESID 88 (E): H 8.720 8.720 8.124 0.596 RESID 89 (R): N 119.258 119.258 120.015 -0.757 RESID 89 (R): HA 3.759 3.759 4.040 -0.281 RESID 89 (R): C 177.540 177.540 178.759 -1.219 RESID 89 (R): CA 61.154 61.154 59.583 1.571 RESID 89 (R): CB 29.703 29.703 30.102 -0.399 RESID 89 (R): H 7.908 7.908 7.909 -0.001 RESID 90 (Q): N 118.561 118.561 118.228 0.333 RESID 90 (Q): HA 4.009 4.009 4.038 -0.029 RESID 90 (Q): C 177.400 177.400 178.284 -0.884 RESID 90 (Q): CA 59.104 59.104 58.817 0.287 RESID 90 (Q): CB 27.780 27.780 28.210 -0.430 RESID 90 (Q): H 8.030 8.030 8.221 -0.191 RESID 91 (R): N 118.108 118.108 119.640 -1.532 RESID 91 (R): HA 3.938 3.938 3.782 0.156 RESID 91 (R): C 179.997 179.997 178.725 1.272 RESID 91 (R): CA 59.787 59.787 59.463 0.324 RESID 91 (R): CB 30.409 30.409 29.796 0.613 RESID 91 (R): H 7.673 7.673 8.326 -0.653 RESID 92 (W): N 119.458 119.458 119.161 0.297 RESID 92 (W): HA 4.093 4.093 4.369 -0.276 RESID 92 (W): C 178.123 178.123 178.681 -0.558 RESID 92 (W): CA 61.653 61.653 60.562 1.091 RESID 92 (W): CB 28.981 28.981 29.294 -0.313 RESID 92 (W): H 7.863 7.863 7.619 0.244 RESID 93 (L): N 120.008 120.008 119.395 0.613 RESID 93 (L): HA 3.957 3.957 3.969 -0.012 RESID 93 (L): C 180.904 180.904 179.626 1.278 RESID 93 (L): CA 58.720 58.720 57.730 0.990 RESID 93 (L): CB 41.501 41.501 40.354 1.147 RESID 93 (L): H 8.974 8.974 8.129 0.845 RESID 94 (V): N 120.390 120.390 119.647 0.743 RESID 94 (V): HA 3.661 3.661 3.491 0.170 RESID 94 (V): C 178.715 178.715 177.909 0.806 RESID 94 (V): CA 66.320 66.320 66.928 -0.608 RESID 94 (V): CB 31.862 31.862 31.455 0.407 RESID 94 (V): H 8.189 8.189 8.655 -0.466 RESID 95 (A): N 123.931 123.931 121.691 2.240 RESID 95 (A): HA 4.090 4.090 3.963 0.127 RESID 95 (A): C 180.143 180.143 179.713 0.430 RESID 95 (A): CA 55.408 55.408 55.123 0.285 RESID 95 (A): CB 18.829 18.829 18.424 0.405 RESID 95 (A): H 7.281 7.281 7.766 -0.485 RESID 96 (L): N 118.121 118.121 118.840 -0.719 RESID 96 (L): HA 3.984 3.984 3.954 0.030 RESID 96 (L): C 179.370 179.370 179.535 -0.165 RESID 96 (L): CA 57.757 57.757 57.722 0.035 RESID 96 (L): CB 41.838 41.838 41.863 -0.025 RESID 96 (L): H 9.338 9.338 8.680 0.658 RESID 97 (G): N 105.829 105.829 103.151 2.678 RESID 97 (G): C 176.391 176.391 175.876 0.515 RESID 97 (G): CA 46.627 46.627 46.101 0.526 RESID 97 (G): H 8.228 8.228 8.256 -0.028 RESID 98 (S): N 117.592 117.592 117.561 0.031 RESID 98 (S): HA 4.353 4.353 4.266 0.087 RESID 98 (S): C 176.016 176.016 175.966 0.050 RESID 98 (S): CA 60.876 60.876 60.646 0.230 RESID 98 (S): CB 63.110 63.110 62.770 0.340 RESID 98 (S): H 7.991 7.991 7.654 0.337 RESID 99 (S): N 116.943 116.943 115.409 1.534 RESID 99 (S): HA 4.334 4.334 4.390 -0.056 RESID 99 (S): C 175.349 175.349 176.269 -0.920 RESID 99 (S): CA 60.584 60.584 60.865 -0.281 RESID 99 (S): CB 63.867 63.867 63.350 0.517 RESID 99 (S): H 7.966 7.966 7.623 0.343 RESID 100 (K): N 119.689 119.689 120.947 -1.258 RESID 100 (K): HA 4.063 4.063 4.329 -0.266 RESID 100 (K): C 176.818 176.818 178.021 -1.203 RESID 100 (K): CA 57.839 57.839 56.347 1.492 RESID 100 (K): CB 32.238 32.238 32.278 -0.040 RESID 100 (K): H 7.708 7.708 7.651 0.057 RESID 101 (A): N 122.140 122.140 123.543 -1.403 RESID 101 (A): HA 4.291 4.291 4.205 0.086 RESID 101 (A): C 177.833 177.833 178.481 -0.648 RESID 101 (A): CA 53.194 53.194 54.665 -1.471 RESID 101 (A): CB 19.071 19.071 18.576 0.495 RESID 101 (A): H 7.826 7.826 7.934 -0.108 RESID 102 (C): N 117.529 117.529 115.476 2.053 RESID 102 (C): HA 4.454 4.454 4.674 -0.220 RESID 102 (C): C 174.839 174.839 173.988 0.851 RESID 102 (C): CA 59.257 59.257 57.747 1.510 RESID 102 (C): CB 27.686 27.686 27.685 0.001 RESID 102 (C): H 7.997 7.997 8.145 -0.148 RESID 103 (L): N 124.244 124.244 124.995 -0.751 RESID 103 (L): HA 4.475 4.475 4.437 0.038 RESID 103 (L): C 177.470 177.470 177.549 -0.079 RESID 103 (L): CA 55.411 55.411 54.271 1.140 RESID 103 (L): CB 42.307 42.307 40.347 1.960 RESID 103 (L): H 8.201 8.201 8.032 0.169 RESID 104 (T): N 114.544 114.544 117.343 -2.799 RESID 104 (T): HA 4.359 4.359 4.279 0.080 RESID 104 (T): C 174.069 174.069 175.384 -1.315 RESID 104 (T): CA 61.954 61.954 64.827 -2.873 RESID 104 (T): CB 69.880 69.880 69.145 0.735 RESID 104 (T): H 8.084 8.084 8.108 -0.024 RESID 105 (D): N 123.310 123.310 121.787 1.523 RESID 105 (D): C 176.348 176.348 175.081 1.267 RESID 105 (D): CA 54.445 54.445 53.459 0.987 RESID 105 (D): CB 41.245 41.245 41.064 0.181 RESID 105 (D): H 8.340 8.340 8.306 0.034 RESID 106 (T): N 115.066 115.066 111.471 3.595 RESID 106 (T): HA 4.329 4.329 3.920 0.409 RESID 106 (T): C 174.532 174.532 173.489 1.043 RESID 106 (T): CA 62.010 62.010 63.408 -1.398 RESID 106 (T): CB 69.646 69.646 68.714 0.932 RESID 106 (T): H 8.127 8.127 7.563 0.564 RESID 107 (R): N 124.233 124.233 122.756 1.477 RESID 107 (R): HA 4.419 4.419 4.568 -0.149 RESID 107 (R): C 175.750 175.750 175.463 0.287 RESID 107 (R): CA 56.332 56.332 55.314 1.018 RESID 107 (R): CB 30.732 30.732 31.774 -1.042 RESID 107 (R): H 8.358 8.358 8.327 0.031 N HA C CA CB H RESID 3 (L): 0.713 0.360 -0.678 -2.112 1.967 -0.490 RESID 4 (G): 0.667 ----- -0.539 0.214 ----- 0.400 RESID 5 (S): -0.834 ----- ----- ----- ----- 0.337 RESID 6 (P): ----- 0.037 0.625 -0.020 ----- ----- RESID 7 (E): -4.789 -0.329 0.683 1.282 -0.857 0.049 RESID 8 (F): -4.586 -0.239 0.960 -0.844 0.665 -0.905 RESID 9 (M): -0.708 -0.559 -2.137 0.920 -0.286 -0.532 RESID 10 (E): -5.727 0.470 -0.857 -0.096 0.644 -0.659 RESID 11 (G): 0.709 ----- -1.519 0.970 ----- -0.100 RESID 12 (V): -1.305 -0.013 3.177 -1.026 0.665 -0.063 RESID 13 (L): -3.990 -0.288 -0.027 1.200 2.005 -0.379 RESID 14 (Y): -6.943 0.309 -1.260 1.468 0.803 0.606 RESID 15 (K): 3.194 0.782 0.632 -1.164 1.736 0.454 RESID 16 (W): 0.443 -1.183 -0.155 1.605 -0.401 -0.112 RESID 17 (T): 1.949 -0.138 ----- 0.952 -0.721 -1.514 RESID 18 (N): -6.896 -0.317 ----- -1.196 1.833 -1.108 RESID 19 (Y): -9.551 0.379 1.649 -0.555 0.806 0.142 RESID 20 (L): 1.356 0.042 1.435 -0.007 0.084 -0.298 RESID 21 (T): -0.036 -0.117 0.782 0.256 0.597 -0.084 RESID 22 (G): 0.075 ----- 1.060 0.574 ----- -0.207 RESID 23 (W): 4.365 ----- 1.961 2.659 -1.846 0.993 RESID 24 (Q): 1.703 0.719 ----- 0.120 -1.078 0.331 RESID 25 (P): ----- -0.534 0.767 -0.350 -0.639 ----- RESID 26 (R): -0.029 ----- -2.653 0.311 1.323 0.348 RESID 27 (W): -3.034 0.171 0.104 -1.497 0.744 -0.247 RESID 28 (F): 2.162 -0.178 0.719 1.104 0.514 1.157 RESID 29 (V): -5.020 ----- 1.314 1.062 0.285 0.277 RESID 30 (L): 1.869 -0.014 -0.934 -0.201 1.936 0.243 RESID 31 (D): -2.817 -0.305 1.307 0.183 -0.528 -0.648 RESID 32 (N): 5.772 -0.119 ----- 0.046 0.672 0.255 RESID 33 (G): 1.519 ----- -0.978 0.995 ----- 0.459 RESID 34 (I): -1.013 ----- -0.257 -1.173 1.662 0.358 RESID 35 (L): 1.983 0.644 0.207 -0.253 1.814 0.239 RESID 36 (S): 2.088 1.065 -0.305 1.255 1.186 0.938 RESID 37 (Y): -5.646 0.742 -1.125 -0.038 0.602 0.485 RESID 38 (Y): -4.309 ----- 0.379 -0.799 1.385 0.063 RESID 39 (D): 2.712 -0.153 -0.238 2.880 -1.786 0.643 RESID 40 (S): -5.461 -0.192 -1.139 0.391 0.284 -0.677 RESID 41 (Q): 3.829 -0.508 1.279 0.664 -0.578 0.405 RESID 42 (D): -2.093 -0.286 -0.678 0.084 -0.748 0.257 RESID 43 (D): -2.555 ----- -0.862 -1.839 1.312 -0.308 RESID 44 (V): 4.189 0.960 1.356 0.780 -0.244 -0.435 RESID 45 (C): -0.409 0.197 -0.319 -2.085 -1.510 -0.112 RESID 46 (K): 4.780 -0.164 -0.376 0.888 -0.217 -0.350 RESID 47 (G): -2.794 ----- -1.794 -1.335 ----- -0.607 RESID 48 (S): 3.197 -0.338 1.081 -1.502 0.765 -0.373 RESID 49 (K): 6.319 0.171 0.614 -1.593 2.475 0.839 RESID 50 (G): -1.957 ----- -1.110 0.795 ----- -0.862 RESID 51 (S): -4.995 1.120 -0.317 1.228 -0.657 -0.044 RESID 52 (I): 0.452 0.233 -0.477 -0.418 3.022 0.493 RESID 53 (K): -0.611 -0.095 -0.250 0.701 0.396 -0.353 RESID 54 (M): 2.890 0.168 2.835 -1.183 ----- 0.381 RESID 55 (A): -1.717 -0.092 -0.003 0.673 0.523 0.923 RESID 56 (V): -7.538 0.421 -0.827 -3.561 -0.058 -0.431 RESID 57 (C): 2.466 ----- 0.737 1.139 -0.716 0.015 RESID 58 (E): 4.612 ----- 0.232 0.558 -0.949 0.387 RESID 59 (I): 0.780 0.306 0.516 0.506 1.074 0.158 RESID 60 (K): -1.125 ----- 0.665 0.250 1.055 0.731 RESID 61 (V): 4.953 -0.608 1.247 2.330 -0.938 0.307 RESID 62 (H): 6.152 -0.581 ----- 3.966 0.494 -0.700 RESID 63 (S): ----- 0.034 ----- 0.135 -0.113 ----- RESID 64 (A): ----- 0.551 -1.225 -1.276 3.492 ----- RESID 65 (D): 3.454 ----- -0.112 ----- -1.081 0.299 RESID 66 (N): 7.581 -0.102 0.236 0.079 -2.418 0.119 RESID 67 (T): -6.029 -0.260 2.877 1.654 1.270 0.360 RESID 68 (R): -0.815 0.585 1.955 1.520 1.156 -0.449 RESID 69 (M): 1.667 -0.008 -0.983 -0.105 0.448 0.752 RESID 70 (E): 5.140 -0.079 -0.710 -0.426 -0.605 -0.171 RESID 71 (L): 2.041 0.304 0.753 -0.414 -2.741 -0.265 RESID 72 (I): 5.691 -0.430 1.759 0.783 0.779 0.289 RESID 73 (I): 9.108 ----- ----- ----- -1.240 0.723 RESID 74 (P): ----- -0.253 ----- 0.472 0.291 ----- RESID 75 (G): 0.938 ----- 0.054 -0.414 ----- -0.123 RESID 76 (E): -1.206 ----- 1.754 1.613 ----- 0.102 RESID 77 (Q): -3.169 0.223 ----- -0.641 2.608 -0.244 RESID 78 (H): 2.812 ----- 1.426 0.025 ----- 0.760 RESID 79 (F): 1.787 ----- 0.769 -0.393 -0.244 1.217 RESID 80 (Y): 0.160 0.326 -0.134 -0.260 0.872 0.200 RESID 81 (M): 0.036 0.779 0.985 0.601 2.788 0.417 RESID 82 (K): 2.636 ----- -0.004 1.026 -0.917 0.411 RESID 83 (A): 2.563 0.464 -0.003 -0.530 0.504 0.595 RESID 84 (V): -3.522 1.081 0.860 -0.320 0.122 0.409 RESID 85 (N): -3.025 -0.283 ----- -0.216 -1.336 -0.247 RESID 86 (A): -0.937 -0.370 1.339 0.172 -0.403 0.053 RESID 87 (A): 3.211 0.047 1.775 0.533 -0.299 0.271 RESID 88 (E): 0.670 0.305 0.686 0.459 1.010 0.596 RESID 89 (R): -0.757 -0.281 -1.219 1.571 -0.399 -0.001 RESID 90 (Q): 0.333 -0.029 -0.884 0.287 -0.430 -0.191 RESID 91 (R): -1.532 0.156 1.272 0.324 0.613 -0.653 RESID 92 (W): 0.297 -0.276 -0.558 1.091 -0.313 0.244 RESID 93 (L): 0.613 -0.012 1.278 0.990 1.147 0.845 RESID 94 (V): 0.743 0.170 0.806 -0.608 0.407 -0.466 RESID 95 (A): 2.240 0.127 0.430 0.285 0.405 -0.485 RESID 96 (L): -0.719 0.030 -0.165 0.035 -0.025 0.658 RESID 97 (G): 2.678 ----- 0.515 0.526 ----- -0.028 RESID 98 (S): 0.031 0.087 0.050 0.230 0.340 0.337 RESID 99 (S): 1.534 -0.056 -0.920 -0.281 0.517 0.343 RESID 100 (K): -1.258 -0.266 -1.203 1.492 -0.040 0.057 RESID 101 (A): -1.403 0.086 -0.648 -1.471 0.495 -0.108 RESID 102 (C): 2.053 -0.220 0.851 1.510 0.001 -0.148 RESID 103 (L): -0.751 0.038 -0.079 1.140 1.960 0.169 RESID 104 (T): -2.799 0.080 -1.315 -2.873 0.735 -0.024 RESID 105 (D): 1.523 ----- 1.267 0.987 0.181 0.034 RESID 106 (T): 3.595 0.409 1.043 -1.398 0.932 0.564 RESID 107 (R): 1.477 -0.149 0.287 1.018 -1.042 0.031 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 100 Average Difference: -0.181 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 96 Average Difference: -0.069 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 95 Average Difference: -0.219 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 102 Average Difference: -0.187 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 92 Average Difference: -0.326 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 100 Average Difference: -0.083 +/- 0.501 ppm