For BMRB entry 25380: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 120.916 -0.486 RESID 2 (H): HA 4.735 4.735 4.507 0.228 RESID 2 (H): C 173.884 173.884 175.275 -1.391 RESID 2 (H): CA 55.052 55.052 58.091 -3.039 RESID 2 (H): CB 28.666 28.666 30.156 -1.490 RESID 2 (H): H 8.678 8.678 8.699 -0.021 RESID 3 (M): N 122.377 122.377 118.645 3.732 RESID 3 (M): HA 4.207 4.207 4.651 -0.444 RESID 3 (M): C 174.584 174.584 174.838 -0.254 RESID 3 (M): CA 56.550 56.550 55.420 1.130 RESID 3 (M): CB 33.426 33.426 32.341 1.085 RESID 3 (M): H 8.240 8.240 7.936 0.304 RESID 4 (K): N 123.568 123.568 117.993 5.575 RESID 4 (K): HA 4.839 4.839 4.065 0.774 RESID 4 (K): C 175.906 175.906 174.431 1.475 RESID 4 (K): CA 54.800 54.800 57.410 -2.610 RESID 4 (K): CB 34.900 34.900 30.198 4.702 RESID 4 (K): H 8.351 8.351 8.455 -0.104 RESID 5 (L): N 123.568 123.568 112.185 11.383 RESID 5 (L): HA 4.839 4.839 5.709 -0.870 RESID 5 (L): C 175.900 175.900 175.737 0.163 RESID 5 (L): CA 53.350 53.350 53.153 0.197 RESID 5 (L): CB 45.900 45.900 45.905 -0.005 RESID 5 (L): H 8.281 8.281 7.600 0.681 RESID 6 (V): N 121.564 121.564 121.003 0.561 RESID 6 (V): HA 4.426 4.426 4.346 0.080 RESID 6 (V): C 178.200 178.200 174.884 3.316 RESID 6 (V): CA 63.200 63.200 61.405 1.795 RESID 6 (V): CB 33.200 33.200 33.695 -0.495 RESID 6 (V): H 9.276 9.276 9.045 0.231 RESID 7 (L): N 121.564 121.564 125.942 -4.378 RESID 7 (L): HA 4.426 4.426 5.460 -1.034 RESID 7 (L): CA 63.200 63.200 53.003 10.197 RESID 7 (L): CB 33.200 33.200 45.285 -12.085 RESID 7 (L): H 9.276 9.276 8.569 0.707 RESID 8 (A): C 177.040 177.040 178.060 -1.020 RESID 8 (A): CA 51.701 51.701 52.298 -0.597 RESID 8 (A): CB 20.864 20.864 20.217 0.647 RESID 9 (K): N 119.845 119.845 123.115 -3.270 RESID 9 (K): HA 4.128 4.128 4.204 -0.076 RESID 9 (K): C 176.075 176.075 176.956 -0.881 RESID 9 (K): CA 56.761 56.761 57.566 -0.805 RESID 9 (K): CB 32.919 32.919 31.932 0.987 RESID 9 (K): H 8.545 8.545 8.804 -0.259 RESID 10 (N): N 119.279 119.279 120.009 -0.730 RESID 10 (N): HA 4.645 4.645 4.541 0.104 RESID 10 (N): C 175.443 175.443 176.938 -1.495 RESID 10 (N): CA 53.657 53.657 55.768 -2.111 RESID 10 (N): CB 38.777 38.777 38.691 0.086 RESID 10 (N): H 8.592 8.592 9.046 -0.454 RESID 11 (T): N 111.876 111.876 108.929 2.947 RESID 11 (T): HA 4.311 4.311 4.440 -0.129 RESID 11 (T): C 174.666 174.666 176.081 -1.415 RESID 11 (T): CA 62.044 62.044 63.227 -1.183 RESID 11 (T): CB 69.895 69.895 69.713 0.182 RESID 11 (T): H 8.058 8.058 8.272 -0.214 RESID 12 (R): N 121.152 121.152 120.300 0.852 RESID 12 (R): HA 4.262 4.262 4.431 -0.169 RESID 12 (R): C 176.714 176.714 175.695 1.019 RESID 12 (R): CA 56.822 56.822 56.359 0.463 RESID 12 (R): CB 30.702 30.702 31.248 -0.546 RESID 12 (R): H 8.291 8.291 7.934 0.357 RESID 13 (K): N 120.459 120.459 120.011 0.448 RESID 13 (K): HA 3.896 3.896 4.082 -0.186 RESID 13 (K): C 176.682 176.682 176.475 0.207 RESID 13 (K): CA 56.978 56.978 57.056 -0.078 RESID 13 (K): CB 32.498 32.498 31.025 1.473 RESID 13 (K): H 8.286 8.286 8.349 -0.063 RESID 14 (S): N 114.568 114.568 115.323 -0.755 RESID 14 (S): HA 4.371 4.371 4.353 0.018 RESID 14 (S): C 173.990 173.990 175.078 -1.088 RESID 14 (S): CA 58.617 58.617 58.704 -0.087 RESID 14 (S): CB 63.933 63.933 63.777 0.156 RESID 14 (S): H 7.957 7.957 8.460 -0.503 RESID 15 (D): N 121.565 121.565 119.342 2.223 RESID 15 (D): HA 4.601 4.601 4.721 -0.120 RESID 15 (D): C 175.684 175.684 176.015 -0.331 RESID 15 (D): CA 54.149 54.149 54.164 -0.015 RESID 15 (D): CB 41.229 41.229 40.257 0.972 RESID 15 (D): H 8.166 8.166 8.482 -0.316 RESID 16 (A): N 124.173 124.173 123.686 0.487 RESID 16 (A): HA 4.371 4.371 4.024 0.347 RESID 16 (A): C 177.184 177.184 177.804 -0.620 RESID 16 (A): CA 52.337 52.337 53.689 -1.352 RESID 16 (A): CB 19.359 19.359 19.064 0.295 RESID 16 (A): H 8.163 8.163 8.151 0.012 RESID 17 (K): N 121.152 121.152 118.643 2.509 RESID 17 (K): HA 4.426 4.426 4.060 0.366 RESID 17 (K): C 175.488 175.488 176.566 -1.078 RESID 17 (K): CA 56.205 56.205 57.686 -1.481 RESID 17 (K): CB 34.296 34.296 32.459 1.837 RESID 17 (K): H 8.363 8.363 7.928 0.435 RESID 18 (S): N 116.448 116.448 115.444 1.004 RESID 18 (S): HA 5.355 5.355 3.936 1.419 RESID 18 (S): C 173.887 173.887 174.895 -1.008 RESID 18 (S): CA 57.248 57.248 59.770 -2.522 RESID 18 (S): CB 64.962 64.962 62.266 2.696 RESID 18 (S): H 8.206 8.206 8.945 -0.739 RESID 19 (V): N 117.867 117.867 120.658 -2.791 RESID 19 (V): HA 3.620 3.620 3.633 -0.013 RESID 19 (V): C 174.169 174.169 176.623 -2.454 RESID 19 (V): CA 59.546 59.546 65.699 -6.153 RESID 19 (V): CB 35.902 35.902 31.894 4.008 RESID 19 (V): H 9.086 9.086 7.287 1.799 RESID 20 (E): N 120.843 120.843 118.785 2.058 RESID 20 (E): HA 4.868 4.868 4.059 0.809 RESID 20 (E): C 178.747 178.747 178.297 0.450 RESID 20 (E): CA 54.552 54.552 59.459 -4.907 RESID 20 (E): CB 31.099 31.099 28.042 3.057 RESID 20 (E): H 8.841 8.841 8.550 0.291 RESID 21 (L): N 122.653 122.653 121.001 1.652 RESID 21 (L): HA 3.443 3.443 4.003 -0.560 RESID 21 (L): C 178.799 178.799 179.250 -0.451 RESID 21 (L): CA 58.707 58.707 57.499 1.208 RESID 21 (L): CB 38.571 38.571 41.625 -3.054 RESID 21 (L): H 8.744 8.744 7.298 1.446 RESID 22 (E): N 115.392 115.392 119.679 -4.287 RESID 22 (E): HA 3.989 3.989 4.043 -0.054 RESID 22 (E): C 179.328 179.328 179.102 0.226 RESID 22 (E): CA 60.080 60.080 59.450 0.630 RESID 22 (E): CB 28.834 28.834 29.428 -0.594 RESID 22 (E): H 8.744 8.744 7.559 1.185 RESID 23 (D): N 118.597 118.597 120.951 -2.354 RESID 23 (D): HA 4.611 4.611 4.381 0.230 RESID 23 (D): C 179.139 179.139 178.630 0.509 RESID 23 (D): CA 57.519 57.519 57.201 0.318 RESID 23 (D): CB 40.442 40.442 40.397 0.045 RESID 23 (D): H 7.098 7.098 8.459 -1.361 RESID 24 (L): N 119.869 119.869 120.818 -0.949 RESID 24 (L): HA 3.934 3.934 3.575 0.359 RESID 24 (L): C 179.045 179.045 178.430 0.615 RESID 24 (L): CA 57.549 57.549 58.560 -1.011 RESID 24 (L): CB 41.550 41.550 41.401 0.149 RESID 24 (L): H 7.576 7.576 8.453 -0.877 RESID 25 (Y): N 118.100 118.100 118.576 -0.476 RESID 25 (Y): HA 4.367 4.367 3.804 0.563 RESID 25 (Y): C 177.945 177.945 177.758 0.187 RESID 25 (Y): CA 62.606 62.606 61.220 1.386 RESID 25 (Y): CB 37.948 37.948 38.155 -0.207 RESID 25 (Y): H 8.320 8.320 7.287 1.033 RESID 26 (H): N 119.440 119.440 117.921 1.519 RESID 26 (H): HA 4.371 4.371 4.532 -0.161 RESID 26 (H): C 176.559 176.559 177.864 -1.305 RESID 26 (H): CA 59.519 59.519 59.723 -0.204 RESID 26 (H): CB 28.128 28.128 29.984 -1.856 RESID 26 (H): H 8.383 8.383 8.213 0.170 RESID 27 (E): N 119.915 119.915 121.618 -1.703 RESID 27 (E): HA 4.258 4.258 4.017 0.241 RESID 27 (E): C 179.163 179.163 178.287 0.876 RESID 27 (E): CA 60.075 60.075 59.008 1.067 RESID 27 (E): CB 29.535 29.535 29.522 0.013 RESID 27 (E): H 8.288 8.288 8.784 -0.496 RESID 28 (F): N 120.500 120.500 119.625 0.875 RESID 28 (F): HA 4.972 4.972 4.208 0.764 RESID 28 (F): C 177.386 177.386 176.685 0.701 RESID 28 (F): CA 60.401 60.401 60.806 -0.405 RESID 28 (F): CB 39.568 39.568 39.035 0.533 RESID 28 (F): H 8.568 8.568 7.796 0.772 RESID 29 (S): N 114.306 114.306 114.373 -0.067 RESID 29 (S): HA 4.288 4.288 4.393 -0.105 RESID 29 (S): C 175.656 175.656 176.379 -0.723 RESID 29 (S): CA 61.058 61.058 60.309 0.749 RESID 29 (S): CB 63.555 63.555 63.517 0.037 RESID 29 (S): H 8.479 8.479 7.871 0.608 RESID 30 (E): N 118.322 118.322 120.547 -2.225 RESID 30 (E): HA 4.092 4.092 4.207 -0.115 RESID 30 (E): C 177.312 177.312 176.622 0.690 RESID 30 (E): CA 57.580 57.580 58.217 -0.637 RESID 30 (E): CB 29.577 29.577 30.569 -0.992 RESID 30 (E): H 8.428 8.428 7.936 0.492 RESID 31 (D): N 115.630 115.630 116.619 -0.989 RESID 31 (D): HA 4.810 4.810 4.837 -0.027 RESID 31 (D): C 175.723 175.723 173.783 1.940 RESID 31 (D): CA 53.974 53.974 53.049 0.925 RESID 31 (D): CB 40.818 40.818 44.063 -3.245 RESID 31 (D): H 7.303 7.303 7.973 -0.670 RESID 32 (K): N 114.357 114.357 121.216 -6.859 RESID 32 (K): HA 3.827 3.827 4.277 -0.450 RESID 32 (K): C 175.716 175.716 176.195 -0.479 RESID 32 (K): CA 56.162 56.162 56.246 -0.084 RESID 32 (K): CB 28.381 28.381 32.973 -4.592 RESID 32 (K): H 7.148 7.148 8.416 -1.268 RESID 33 (R): N 120.929 120.929 125.460 -4.531 RESID 33 (R): HA 4.201 4.201 4.671 -0.470 RESID 33 (R): C 173.982 173.982 173.512 0.470 RESID 33 (R): CA 56.194 56.194 54.811 1.383 RESID 33 (R): CB 30.642 30.642 33.932 -3.290 RESID 33 (R): H 7.388 7.388 8.698 -1.310 RESID 34 (S): N 115.867 115.867 114.383 1.484 RESID 34 (S): HA 5.355 5.355 4.921 0.434 RESID 34 (S): C 172.754 172.754 172.622 0.132 RESID 34 (S): CA 58.236 58.236 57.116 1.120 RESID 34 (S): CB 65.212 65.212 65.023 0.188 RESID 34 (S): H 8.173 8.173 8.375 -0.202 RESID 35 (I): N 119.621 119.621 115.381 4.240 RESID 35 (I): HA 4.863 4.863 4.877 -0.014 RESID 35 (I): C 174.069 174.069 173.312 0.757 RESID 35 (I): CA 59.956 59.956 59.349 0.607 RESID 35 (I): CB 40.655 40.655 41.413 -0.758 RESID 35 (I): H 6.779 6.779 8.820 -2.041 RESID 36 (F): N 124.305 124.305 117.986 6.319 RESID 36 (F): HA 4.453 4.453 5.617 -1.164 RESID 36 (F): C 173.204 173.204 174.552 -1.348 RESID 36 (F): CA 56.416 56.416 55.747 0.669 RESID 36 (F): CB 44.817 44.817 41.570 3.247 RESID 36 (F): H 8.411 8.411 8.670 -0.259 RESID 37 (Y): N 118.743 118.743 124.196 -5.453 RESID 37 (Y): HA 5.570 5.570 5.081 0.489 RESID 37 (Y): C 175.455 175.455 173.699 1.756 RESID 37 (Y): CA 56.518 56.518 54.433 2.085 RESID 37 (Y): CB 40.991 40.991 39.954 1.037 RESID 37 (Y): H 8.353 8.353 9.155 -0.802 RESID 38 (F): N 119.236 119.236 129.037 -9.801 RESID 38 (F): HA 5.160 5.160 5.348 -0.188 RESID 38 (F): C 174.650 174.650 174.323 0.327 RESID 38 (F): CA 56.842 56.842 56.395 0.447 RESID 38 (F): CB 42.619 42.619 38.752 3.867 RESID 38 (F): H 9.756 9.756 9.605 0.151 RESID 39 (A): N 122.516 122.516 125.330 -2.814 RESID 39 (A): HA 4.540 4.540 4.840 -0.300 RESID 39 (A): C 177.042 177.042 174.284 2.758 RESID 39 (A): CA 50.843 50.843 49.319 1.524 RESID 39 (A): CB 18.578 18.578 21.463 -2.885 RESID 39 (A): H 7.738 7.738 8.884 -1.146 RESID 40 (P): C 175.411 175.411 177.562 -2.151 RESID 40 (P): CA 64.288 64.288 62.679 1.609 RESID 40 (P): CB 31.104 31.104 33.843 -2.739 RESID 41 (T): N 105.878 105.878 117.209 -11.331 RESID 41 (T): HA 4.190 4.190 4.013 0.177 RESID 41 (T): C 176.400 176.400 175.328 1.072 RESID 41 (T): CA 61.937 61.937 65.650 -3.713 RESID 41 (T): CB 68.331 68.331 68.681 -0.350 RESID 41 (T): H 6.715 6.715 8.380 -1.665 RESID 42 (N): N 118.863 118.863 118.653 0.210 RESID 42 (N): HA 4.535 4.535 4.455 0.080 RESID 42 (N): C 173.764 173.764 175.883 -2.119 RESID 42 (N): CA 54.176 54.176 54.670 -0.494 RESID 42 (N): CB 41.715 41.715 37.956 3.759 RESID 42 (N): H 7.153 7.153 8.197 -1.044 RESID 43 (A): N 126.174 126.174 120.155 6.019 RESID 43 (A): HA 4.425 4.425 4.391 0.034 RESID 43 (A): C 179.308 179.308 176.839 2.469 RESID 43 (A): CA 51.982 51.982 52.995 -1.013 RESID 43 (A): CB 18.294 18.294 19.227 -0.932 RESID 43 (A): H 9.465 9.465 7.951 1.514 RESID 44 (H): N 126.251 126.251 114.438 11.813 RESID 44 (H): HA 3.827 3.827 4.301 -0.474 RESID 44 (H): C 177.407 177.407 175.161 2.246 RESID 44 (H): CA 61.025 61.025 56.943 4.082 RESID 44 (H): CB 28.630 28.630 27.217 1.413 RESID 44 (H): H 9.407 9.407 8.216 1.191 RESID 45 (K): N 114.990 114.990 119.760 -4.770 RESID 45 (K): HA 3.883 3.883 4.291 -0.408 RESID 45 (K): C 178.284 178.284 177.834 0.450 RESID 45 (K): CA 59.249 59.249 58.768 0.481 RESID 45 (K): CB 31.834 31.834 32.612 -0.778 RESID 45 (K): H 8.960 8.960 8.217 0.743 RESID 46 (D): N 120.411 120.411 120.153 0.258 RESID 46 (D): HA 4.426 4.426 4.454 -0.028 RESID 46 (D): C 177.773 177.773 178.069 -0.296 RESID 46 (D): CA 57.016 57.016 57.259 -0.243 RESID 46 (D): CB 39.897 39.897 40.138 -0.241 RESID 46 (D): H 6.777 6.777 8.517 -1.740 RESID 47 (M): N 118.178 118.178 118.997 -0.819 RESID 47 (M): HA 3.879 3.879 3.862 0.017 RESID 47 (M): C 179.499 179.499 177.649 1.850 RESID 47 (M): CA 56.052 56.052 59.018 -2.966 RESID 47 (M): CB 29.601 29.601 32.483 -2.882 RESID 47 (M): H 7.367 7.367 8.024 -0.657 RESID 48 (L): N 117.665 117.665 118.885 -1.220 RESID 48 (L): HA 3.847 3.847 3.855 -0.008 RESID 48 (L): C 179.843 179.843 178.808 1.035 RESID 48 (L): CA 57.580 57.580 57.322 0.258 RESID 48 (L): CB 40.953 40.953 41.434 -0.481 RESID 48 (L): H 7.672 7.672 7.535 0.137 RESID 49 (K): N 119.326 119.326 118.816 0.510 RESID 49 (K): HA 4.127 4.127 3.606 0.521 RESID 49 (K): C 179.684 179.684 178.503 1.181 RESID 49 (K): CA 58.799 58.799 59.176 -0.377 RESID 49 (K): CB 31.453 31.453 31.874 -0.421 RESID 49 (K): H 7.420 7.420 7.954 -0.534 RESID 50 (A): N 122.022 122.022 122.787 -0.765 RESID 50 (A): HA 4.043 4.043 3.876 0.167 RESID 50 (A): C 178.818 178.818 179.053 -0.235 RESID 50 (A): CA 55.169 55.169 55.139 0.030 RESID 50 (A): CB 17.300 17.300 18.252 -0.952 RESID 50 (A): H 7.551 7.551 7.810 -0.259 RESID 51 (V): N 118.165 118.165 118.256 -0.091 RESID 51 (V): HA 3.442 3.442 3.759 -0.317 RESID 51 (V): C 178.646 178.646 178.206 0.440 RESID 51 (V): CA 67.206 67.206 66.536 0.670 RESID 51 (V): CB 31.453 31.453 30.875 0.578 RESID 51 (V): H 7.226 7.226 7.556 -0.330 RESID 52 (D): N 122.298 122.298 120.806 1.492 RESID 52 (D): HA 4.371 4.371 4.356 0.015 RESID 52 (D): C 177.898 177.898 179.105 -1.207 RESID 52 (D): CA 57.571 57.571 57.190 0.381 RESID 52 (D): CB 40.386 40.386 40.152 0.234 RESID 52 (D): H 8.232 8.232 7.526 0.706 RESID 53 (F): N 121.541 121.541 119.958 1.583 RESID 53 (F): HA 4.321 4.321 4.439 -0.118 RESID 53 (F): C 177.224 177.224 178.171 -0.947 RESID 53 (F): CA 61.080 61.080 58.965 2.115 RESID 53 (F): CB 39.700 39.700 37.983 1.717 RESID 53 (F): H 8.240 8.240 7.725 0.515 RESID 54 (F): N 115.925 115.925 117.436 -1.511 RESID 54 (F): HA 3.655 3.655 4.298 -0.643 RESID 54 (F): C 178.269 178.269 177.293 0.976 RESID 54 (F): CA 64.200 64.200 60.756 3.444 RESID 54 (F): CB 38.578 38.578 38.309 0.269 RESID 54 (F): H 7.755 7.755 8.067 -0.312 RESID 55 (K): N 120.251 120.251 117.828 2.423 RESID 55 (K): HA 4.426 4.426 4.028 0.398 RESID 55 (K): C 181.484 181.484 178.472 3.012 RESID 55 (K): CA 59.629 59.629 59.163 0.466 RESID 55 (K): CB 31.739 31.739 32.404 -0.665 RESID 55 (K): H 8.213 8.213 7.658 0.555 RESID 56 (E): N 120.146 120.146 117.429 2.717 RESID 56 (E): HA 3.993 3.993 4.183 -0.190 RESID 56 (E): C 178.085 178.085 177.570 0.515 RESID 56 (E): CA 58.788 58.788 58.474 0.314 RESID 56 (E): CB 28.596 28.596 30.233 -1.637 RESID 56 (E): H 7.850 7.850 7.824 0.026 RESID 57 (K): N 115.940 115.940 119.378 -3.438 RESID 57 (K): HA 4.103 4.103 4.431 -0.328 RESID 57 (K): C 176.225 176.225 176.183 0.042 RESID 57 (K): CA 54.572 54.572 55.286 -0.714 RESID 57 (K): CB 32.036 32.036 33.785 -1.749 RESID 57 (K): H 7.019 7.019 7.772 -0.753 RESID 58 (G): N 106.593 106.593 109.914 -3.321 RESID 58 (G): C 174.350 174.350 175.335 -0.985 RESID 58 (G): CA 45.500 45.500 44.854 0.646 RESID 58 (G): H 7.883 7.883 8.356 -0.473 RESID 59 (H): N 117.962 117.962 118.027 -0.065 RESID 59 (H): HA 4.867 4.867 4.315 0.552 RESID 59 (H): C 173.271 173.271 176.131 -2.860 RESID 59 (H): CA 54.778 54.778 58.002 -3.224 RESID 59 (H): CB 31.685 31.685 29.498 2.187 RESID 59 (H): H 8.218 8.218 8.245 -0.027 RESID 60 (T): N 119.624 119.624 108.680 10.944 RESID 60 (T): HA 4.430 4.430 4.773 -0.343 RESID 60 (T): C 171.430 171.430 174.876 -3.446 RESID 60 (T): CA 63.480 63.480 61.383 2.097 RESID 60 (T): CB 69.761 69.761 70.700 -0.939 RESID 60 (T): H 8.780 8.780 7.470 1.310 RESID 61 (A): N 126.706 126.706 121.437 5.269 RESID 61 (A): HA 5.246 5.246 4.338 0.908 RESID 61 (A): C 174.753 174.753 176.263 -1.510 RESID 61 (A): CA 49.772 49.772 52.037 -2.265 RESID 61 (A): CB 22.889 22.889 21.315 1.574 RESID 61 (A): H 7.795 7.795 8.798 -1.003 RESID 62 (Y): N 117.859 117.859 116.546 1.313 RESID 62 (Y): C 173.431 173.431 173.618 -0.187 RESID 62 (Y): CA 56.647 56.647 57.265 -0.618 RESID 62 (Y): CB 40.549 40.549 42.770 -2.221 RESID 62 (Y): H 8.711 8.711 8.017 0.694 RESID 63 (L): N 125.044 125.044 122.800 2.244 RESID 63 (L): HA 5.411 5.411 5.026 0.385 RESID 63 (L): C 175.319 175.319 174.734 0.585 RESID 63 (L): CA 53.230 53.230 53.442 -0.212 RESID 63 (L): CB 45.701 45.701 45.341 0.360 RESID 63 (L): H 8.746 8.746 8.404 0.342 RESID 64 (D): N 125.463 125.463 123.911 1.552 RESID 64 (D): HA 5.199 5.199 4.912 0.287 RESID 64 (D): C 174.512 174.512 174.163 0.349 RESID 64 (D): CA 52.700 52.700 52.951 -0.251 RESID 64 (D): CB 43.954 43.954 44.354 -0.400 RESID 64 (D): H 9.293 9.293 8.904 0.389 RESID 65 (E): N 120.711 120.711 119.702 1.009 RESID 65 (E): HA 5.067 5.067 4.420 0.647 RESID 65 (E): C 175.652 175.652 176.533 -0.881 RESID 65 (E): CA 55.643 55.643 57.506 -1.863 RESID 65 (E): CB 30.455 30.455 30.705 -0.250 RESID 65 (E): H 8.715 8.715 8.501 0.214 RESID 66 (V): N 122.936 122.936 121.544 1.392 RESID 66 (V): HA 4.430 4.430 4.069 0.361 RESID 66 (V): C 175.065 175.065 175.232 -0.167 RESID 66 (V): CA 60.991 60.991 61.941 -0.950 RESID 66 (V): CB 34.280 34.280 32.538 1.742 RESID 66 (V): H 9.156 9.156 8.639 0.517 RESID 67 (R): N 126.104 126.104 128.211 -2.107 RESID 67 (R): HA 4.541 4.541 4.374 0.167 RESID 67 (R): C 176.708 176.708 175.553 1.155 RESID 67 (R): CA 56.080 56.080 55.321 0.759 RESID 67 (R): CB 30.908 30.908 29.049 1.859 RESID 67 (R): H 8.734 8.734 8.629 0.105 RESID 68 (V): N 120.707 120.707 115.616 5.091 RESID 68 (V): HA 4.152 4.152 4.393 -0.241 RESID 68 (V): C 175.931 175.931 176.455 -0.524 RESID 68 (V): CA 62.776 62.776 60.762 2.014 RESID 68 (V): CB 32.489 32.489 30.968 1.521 RESID 68 (V): H 8.384 8.384 7.528 0.856 RESID 69 (S): N 116.156 116.156 118.221 -2.065 RESID 69 (S): HA 4.693 4.693 4.304 0.389 RESID 69 (S): C 174.544 174.544 176.603 -2.059 RESID 69 (S): CA 57.754 57.754 61.459 -3.705 RESID 69 (S): CB 64.831 64.831 62.709 2.122 RESID 69 (S): H 8.067 8.067 7.685 0.382 RESID 70 (T): N 110.753 110.753 112.081 -1.328 RESID 70 (T): HA 4.152 4.152 4.078 0.074 RESID 70 (T): C 174.865 174.865 175.492 -0.627 RESID 70 (T): CA 63.831 63.831 64.684 -0.853 RESID 70 (T): CB 68.956 68.956 68.471 0.485 RESID 70 (T): H 8.095 8.095 7.985 0.110 RESID 71 (D): N 121.817 121.817 120.769 1.048 RESID 71 (D): HA 4.590 4.590 4.595 -0.005 RESID 71 (D): C 176.746 176.746 176.924 -0.178 RESID 71 (D): CA 54.264 54.264 55.965 -1.701 RESID 71 (D): CB 41.425 41.425 40.903 0.522 RESID 71 (D): H 8.076 8.076 8.514 -0.438 RESID 72 (E): N 123.635 123.635 116.409 7.226 RESID 72 (E): HA 3.993 3.993 4.583 -0.590 RESID 72 (E): C 176.971 176.971 175.858 1.113 RESID 72 (E): CA 58.219 58.219 56.603 1.615 RESID 72 (E): CB 29.702 29.702 31.826 -2.124 RESID 72 (E): H 8.514 8.514 8.168 0.346 RESID 73 (K): N 117.857 117.857 116.464 1.393 RESID 73 (K): HA 4.643 4.643 3.978 0.665 RESID 73 (K): C 176.508 176.508 175.606 0.902 RESID 73 (K): CA 57.080 57.080 57.432 -0.352 RESID 73 (K): CB 32.203 32.203 31.209 0.994 RESID 73 (K): H 8.423 8.423 8.162 0.261 RESID 74 (D): N 120.580 120.580 114.380 6.200 RESID 74 (D): HA 4.758 4.758 4.891 -0.133 RESID 74 (D): C 174.059 174.059 175.246 -1.187 RESID 74 (D): CA 53.279 53.279 53.386 -0.107 RESID 74 (D): CB 40.578 40.578 41.405 -0.827 RESID 74 (D): H 7.918 7.918 8.548 -0.630 RESID 75 (F): N 118.513 118.513 120.886 -2.373 RESID 75 (F): HA 5.363 5.363 4.913 0.450 RESID 75 (F): C 173.038 173.038 173.085 -0.047 RESID 75 (F): CA 55.522 55.522 56.565 -1.042 RESID 75 (F): CB 41.714 41.714 40.599 1.115 RESID 75 (F): H 7.397 7.397 7.928 -0.531 RESID 76 (L): N 116.773 116.773 128.875 -12.102 RESID 76 (L): HA 4.643 4.643 4.782 -0.139 RESID 76 (L): C 177.553 177.553 174.718 2.835 RESID 76 (L): CA 53.619 53.619 54.046 -0.427 RESID 76 (L): CB 45.701 45.701 44.617 1.084 RESID 76 (L): H 8.774 8.774 8.926 -0.152 RESID 77 (Y): N 118.377 118.377 126.542 -8.165 RESID 77 (Y): HA 5.415 5.415 5.055 0.360 RESID 77 (Y): C 175.479 175.479 173.220 2.259 RESID 77 (Y): CA 58.391 58.391 55.569 2.822 RESID 77 (Y): CB 41.100 41.100 40.724 0.376 RESID 77 (Y): H 8.589 8.589 9.541 -0.952 RESID 78 (E): N 123.875 123.875 129.406 -5.531 RESID 78 (E): HA 4.973 4.973 4.539 0.434 RESID 78 (E): C 174.120 174.120 173.398 0.722 RESID 78 (E): CA 54.378 54.378 54.237 0.141 RESID 78 (E): CB 32.640 32.640 33.049 -0.409 RESID 78 (E): H 9.576 9.576 8.877 0.699 RESID 79 (L): N 128.661 128.661 126.730 1.931 RESID 79 (L): HA 5.289 5.289 4.328 0.961 RESID 79 (L): C 174.219 174.219 175.365 -1.146 RESID 79 (L): CA 53.149 53.149 53.594 -0.445 RESID 79 (L): CB 46.630 46.630 43.913 2.717 RESID 79 (L): H 9.139 9.139 8.793 0.346 RESID 80 (H): N 124.886 124.886 122.208 2.678 RESID 80 (H): HA 5.430 5.430 5.000 0.430 RESID 80 (H): C 173.346 173.346 175.335 -1.989 RESID 80 (H): CA 53.149 53.149 55.126 -1.976 RESID 80 (H): CB 30.768 30.768 32.032 -1.264 RESID 80 (H): H 8.897 8.897 9.076 -0.179 RESID 81 (I): N 125.173 125.173 121.319 3.854 RESID 81 (I): HA 4.290 4.290 3.626 0.664 RESID 81 (I): C 174.600 174.600 175.484 -0.884 RESID 81 (I): CA 60.500 60.500 62.025 -1.524 RESID 81 (I): CB 39.700 39.700 35.750 3.950 RESID 81 (I): H 8.909 8.909 8.555 0.354 N HA C CA CB H RESID 3 (M): 3.732 -0.444 -0.254 1.130 1.085 0.304 RESID 4 (K): 5.575 0.774 1.475 -2.610 4.702 -0.104 RESID 5 (L): 11.383 -0.870 0.163 0.197 -0.005 0.681 RESID 6 (V): 0.561 0.080 3.316 1.795 -0.495 0.231 RESID 7 (L): -4.378 -1.034 ----- 10.197 -12.085 0.707 RESID 8 (A): ----- ----- -1.020 -0.597 0.647 ----- RESID 9 (K): -3.270 -0.076 -0.881 -0.805 0.987 -0.259 RESID 10 (N): -0.730 0.104 -1.495 -2.111 0.086 -0.454 RESID 11 (T): 2.947 -0.129 -1.415 -1.183 0.182 -0.214 RESID 12 (R): 0.852 -0.169 1.019 0.463 -0.546 0.357 RESID 13 (K): 0.448 -0.186 0.207 -0.078 1.473 -0.063 RESID 14 (S): -0.755 0.018 -1.088 -0.087 0.156 -0.503 RESID 15 (D): 2.223 -0.120 -0.331 -0.015 0.972 -0.316 RESID 16 (A): 0.487 0.347 -0.620 -1.352 0.295 0.012 RESID 17 (K): 2.509 0.366 -1.078 -1.481 1.837 0.435 RESID 18 (S): 1.004 1.419 -1.008 -2.522 2.696 -0.739 RESID 19 (V): -2.791 -0.013 -2.454 -6.153 4.008 1.799 RESID 20 (E): 2.058 0.809 0.450 -4.907 3.057 0.291 RESID 21 (L): 1.652 -0.560 -0.451 1.208 -3.054 1.446 RESID 22 (E): -4.287 -0.054 0.226 0.630 -0.594 1.185 RESID 23 (D): -2.354 0.230 0.509 0.318 0.045 -1.361 RESID 24 (L): -0.949 0.359 0.615 -1.011 0.149 -0.877 RESID 25 (Y): -0.476 0.563 0.187 1.386 -0.207 1.033 RESID 26 (H): 1.519 -0.161 -1.305 -0.204 -1.856 0.170 RESID 27 (E): -1.703 0.241 0.876 1.067 0.013 -0.496 RESID 28 (F): 0.875 0.764 0.701 -0.405 0.533 0.772 RESID 29 (S): -0.067 -0.105 -0.723 0.749 0.037 0.608 RESID 30 (E): -2.225 -0.115 0.690 -0.637 -0.992 0.492 RESID 31 (D): -0.989 -0.027 1.940 0.925 -3.245 -0.670 RESID 32 (K): -6.859 -0.450 -0.479 -0.084 -4.592 -1.268 RESID 33 (R): -4.531 -0.470 0.470 1.383 -3.290 -1.310 RESID 34 (S): 1.484 0.434 0.132 1.120 0.188 -0.202 RESID 35 (I): 4.240 -0.014 0.757 0.607 -0.758 -2.041 RESID 36 (F): 6.319 -1.164 -1.348 0.669 3.247 -0.259 RESID 37 (Y): -5.453 0.489 1.756 2.085 1.037 -0.802 RESID 38 (F): -9.801 -0.188 0.327 0.447 3.867 0.151 RESID 39 (A): -2.814 -0.300 2.758 1.524 -2.885 -1.146 RESID 40 (P): ----- ----- -2.151 1.609 -2.739 ----- RESID 41 (T): -11.331 0.177 1.072 -3.713 -0.350 -1.665 RESID 42 (N): 0.210 0.080 -2.119 -0.494 3.759 -1.044 RESID 43 (A): 6.019 0.034 2.469 -1.013 -0.932 1.514 RESID 44 (H): 11.813 -0.474 2.246 4.082 1.413 1.191 RESID 45 (K): -4.770 -0.408 0.450 0.481 -0.778 0.743 RESID 46 (D): 0.258 -0.028 -0.296 -0.243 -0.241 -1.740 RESID 47 (M): -0.819 0.017 1.850 -2.966 -2.882 -0.657 RESID 48 (L): -1.220 -0.008 1.035 0.258 -0.481 0.137 RESID 49 (K): 0.510 0.521 1.181 -0.377 -0.421 -0.534 RESID 50 (A): -0.765 0.167 -0.235 0.030 -0.952 -0.259 RESID 51 (V): -0.091 -0.317 0.440 0.670 0.578 -0.330 RESID 52 (D): 1.492 0.015 -1.207 0.381 0.234 0.706 RESID 53 (F): 1.583 -0.118 -0.947 2.115 1.717 0.515 RESID 54 (F): -1.511 -0.643 0.976 3.444 0.269 -0.312 RESID 55 (K): 2.423 0.398 3.012 0.466 -0.665 0.555 RESID 56 (E): 2.717 -0.190 0.515 0.314 -1.637 0.026 RESID 57 (K): -3.438 -0.328 0.042 -0.714 -1.749 -0.753 RESID 58 (G): -3.321 ----- -0.985 0.646 ----- -0.473 RESID 59 (H): -0.065 0.552 -2.860 -3.224 2.187 -0.027 RESID 60 (T): 10.944 -0.343 -3.446 2.097 -0.939 1.310 RESID 61 (A): 5.269 0.908 -1.510 -2.265 1.574 -1.003 RESID 62 (Y): 1.313 ----- -0.187 -0.618 -2.221 0.694 RESID 63 (L): 2.244 0.385 0.585 -0.212 0.360 0.342 RESID 64 (D): 1.552 0.287 0.349 -0.251 -0.400 0.389 RESID 65 (E): 1.009 0.647 -0.881 -1.863 -0.250 0.214 RESID 66 (V): 1.392 0.361 -0.167 -0.950 1.742 0.517 RESID 67 (R): -2.107 0.167 1.155 0.759 1.859 0.105 RESID 68 (V): 5.091 -0.241 -0.524 2.014 1.521 0.856 RESID 69 (S): -2.065 0.389 -2.059 -3.705 2.122 0.382 RESID 70 (T): -1.328 0.074 -0.627 -0.853 0.485 0.110 RESID 71 (D): 1.048 -0.005 -0.178 -1.701 0.522 -0.438 RESID 72 (E): 7.226 -0.590 1.113 1.615 -2.124 0.346 RESID 73 (K): 1.393 0.665 0.902 -0.352 0.994 0.261 RESID 74 (D): 6.200 -0.133 -1.187 -0.107 -0.827 -0.630 RESID 75 (F): -2.373 0.450 -0.047 -1.042 1.115 -0.531 RESID 76 (L): -12.102 -0.139 2.835 -0.427 1.084 -0.152 RESID 77 (Y): -8.165 0.360 2.259 2.822 0.376 -0.952 RESID 78 (E): -5.531 0.434 0.722 0.141 -0.409 0.699 RESID 79 (L): 1.931 0.961 -1.146 -0.445 2.717 0.346 RESID 80 (H): 2.678 0.430 -1.989 -1.976 -1.264 -0.179 RESID 81 (I): 3.854 0.664 -0.884 -1.524 3.950 0.354 DATA CS_STAT_INFO N RMS: 4.355 ppm Count: 78 Average Difference: -0.181 +/- 4.379 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 78 Average Difference: -0.070 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.375 ppm Count: 79 Average Difference: -0.010 +/- 1.383 ppm DATA CS_STAT_INFO CA RMS: 2.091 ppm Count: 80 Average Difference: 0.106 +/- 2.102 ppm DATA CS_STAT_INFO CB RMS: 2.279 ppm Count: 79 Average Difference: -0.045 +/- 2.294 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 78 Average Difference: 0.023 +/- 0.774 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 118.084 2.346 RESID 2 (H): HA 4.735 4.735 4.298 0.437 RESID 2 (H): C 173.884 173.884 174.940 -1.056 RESID 2 (H): CA 55.052 55.052 56.981 -1.929 RESID 2 (H): CB 28.666 28.666 28.512 0.154 RESID 2 (H): H 8.678 8.678 8.545 0.133 RESID 3 (M): N 122.377 122.377 118.226 4.151 RESID 3 (M): HA 4.207 4.207 4.292 -0.085 RESID 3 (M): C 174.584 174.584 176.773 -2.189 RESID 3 (M): CA 56.550 56.550 56.621 -0.071 RESID 3 (M): CB 33.426 33.426 32.967 0.459 RESID 3 (M): H 8.240 8.240 7.990 0.250 RESID 4 (K): N 123.568 123.568 115.198 8.370 RESID 4 (K): HA 4.839 4.839 4.098 0.741 RESID 4 (K): C 175.906 175.906 174.577 1.329 RESID 4 (K): CA 54.800 54.800 56.652 -1.852 RESID 4 (K): CB 34.900 34.900 30.735 4.165 RESID 4 (K): H 8.351 8.351 8.590 -0.239 RESID 5 (L): N 123.568 123.568 112.259 11.309 RESID 5 (L): HA 4.839 4.839 5.807 -0.968 RESID 5 (L): C 175.900 175.900 175.637 0.263 RESID 5 (L): CA 53.350 53.350 53.702 -0.352 RESID 5 (L): CB 45.900 45.900 45.691 0.209 RESID 5 (L): H 8.281 8.281 7.458 0.823 RESID 6 (V): N 121.564 121.564 122.289 -0.725 RESID 6 (V): HA 4.426 4.426 4.505 -0.079 RESID 6 (V): C 178.200 178.200 175.035 3.165 RESID 6 (V): CA 63.200 63.200 61.506 1.694 RESID 6 (V): CB 33.200 33.200 33.328 -0.128 RESID 6 (V): H 9.276 9.276 9.148 0.128 RESID 7 (L): N 121.564 121.564 127.474 -5.910 RESID 7 (L): HA 4.426 4.426 4.539 -0.113 RESID 7 (L): CA 63.200 63.200 54.375 8.825 RESID 7 (L): CB 33.200 33.200 42.476 -9.276 RESID 7 (L): H 9.276 9.276 8.634 0.642 RESID 8 (A): C 177.040 177.040 177.667 -0.627 RESID 8 (A): CA 51.701 51.701 52.612 -0.911 RESID 8 (A): CB 20.864 20.864 19.651 1.213 RESID 9 (K): N 119.845 119.845 125.078 -5.233 RESID 9 (K): HA 4.128 4.128 3.913 0.215 RESID 9 (K): C 176.075 176.075 178.388 -2.313 RESID 9 (K): CA 56.761 56.761 59.716 -2.955 RESID 9 (K): CB 32.919 32.919 32.580 0.339 RESID 9 (K): H 8.545 8.545 8.817 -0.272 RESID 10 (N): N 119.279 119.279 117.372 1.907 RESID 10 (N): HA 4.645 4.645 4.492 0.153 RESID 10 (N): C 175.443 175.443 177.334 -1.891 RESID 10 (N): CA 53.657 53.657 56.028 -2.371 RESID 10 (N): CB 38.777 38.777 37.815 0.962 RESID 10 (N): H 8.592 8.592 8.455 0.137 RESID 11 (T): N 111.876 111.876 110.819 1.057 RESID 11 (T): HA 4.311 4.311 4.260 0.051 RESID 11 (T): C 174.666 174.666 175.692 -1.026 RESID 11 (T): CA 62.044 62.044 63.962 -1.918 RESID 11 (T): CB 69.895 69.895 69.105 0.790 RESID 11 (T): H 8.058 8.058 8.353 -0.295 RESID 12 (R): N 121.152 121.152 119.576 1.576 RESID 12 (R): HA 4.262 4.262 4.436 -0.174 RESID 12 (R): C 176.714 176.714 176.017 0.697 RESID 12 (R): CA 56.822 56.822 55.702 1.120 RESID 12 (R): CB 30.702 30.702 31.283 -0.581 RESID 12 (R): H 8.291 8.291 7.555 0.736 RESID 13 (K): N 120.459 120.459 118.593 1.866 RESID 13 (K): HA 3.896 3.896 4.031 -0.135 RESID 13 (K): C 176.682 176.682 176.438 0.244 RESID 13 (K): CA 56.978 56.978 57.464 -0.486 RESID 13 (K): CB 32.498 32.498 30.470 2.028 RESID 13 (K): H 8.286 8.286 8.421 -0.135 RESID 14 (S): N 114.568 114.568 114.725 -0.157 RESID 14 (S): HA 4.371 4.371 4.404 -0.033 RESID 14 (S): C 173.990 173.990 174.963 -0.973 RESID 14 (S): CA 58.617 58.617 58.690 -0.073 RESID 14 (S): CB 63.933 63.933 63.912 0.021 RESID 14 (S): H 7.957 7.957 8.267 -0.310 RESID 15 (D): N 121.565 121.565 120.227 1.338 RESID 15 (D): HA 4.601 4.601 4.750 -0.149 RESID 15 (D): C 175.684 175.684 176.461 -0.777 RESID 15 (D): CA 54.149 54.149 54.069 0.079 RESID 15 (D): CB 41.229 41.229 40.531 0.698 RESID 15 (D): H 8.166 8.166 8.495 -0.329 RESID 16 (A): N 124.173 124.173 122.573 1.600 RESID 16 (A): HA 4.371 4.371 4.114 0.257 RESID 16 (A): C 177.184 177.184 177.709 -0.525 RESID 16 (A): CA 52.337 52.337 53.161 -0.824 RESID 16 (A): CB 19.359 19.359 19.005 0.354 RESID 16 (A): H 8.163 8.163 8.156 0.007 RESID 17 (K): N 121.152 121.152 118.935 2.217 RESID 17 (K): HA 4.426 4.426 4.149 0.277 RESID 17 (K): C 175.488 175.488 176.504 -1.016 RESID 17 (K): CA 56.205 56.205 57.073 -0.868 RESID 17 (K): CB 34.296 34.296 32.768 1.528 RESID 17 (K): H 8.363 8.363 7.815 0.548 RESID 18 (S): N 116.448 116.448 115.664 0.784 RESID 18 (S): HA 5.355 5.355 4.129 1.226 RESID 18 (S): C 173.887 173.887 175.262 -1.375 RESID 18 (S): CA 57.248 57.248 59.363 -2.115 RESID 18 (S): CB 64.962 64.962 62.518 2.444 RESID 18 (S): H 8.206 8.206 8.960 -0.754 RESID 19 (V): N 117.867 117.867 120.507 -2.640 RESID 19 (V): HA 3.620 3.620 3.658 -0.038 RESID 19 (V): C 174.169 174.169 176.547 -2.378 RESID 19 (V): CA 59.546 59.546 65.684 -6.138 RESID 19 (V): CB 35.902 35.902 31.838 4.064 RESID 19 (V): H 9.086 9.086 7.809 1.277 RESID 20 (E): N 120.843 120.843 119.800 1.043 RESID 20 (E): HA 4.868 4.868 4.162 0.706 RESID 20 (E): C 178.747 178.747 178.611 0.136 RESID 20 (E): CA 54.552 54.552 60.113 -5.561 RESID 20 (E): CB 31.099 31.099 29.346 1.753 RESID 20 (E): H 8.841 8.841 8.770 0.071 RESID 21 (L): N 122.653 122.653 119.333 3.320 RESID 21 (L): HA 3.443 3.443 4.018 -0.575 RESID 21 (L): C 178.799 178.799 179.047 -0.248 RESID 21 (L): CA 58.707 58.707 57.569 1.138 RESID 21 (L): CB 38.571 38.571 41.675 -3.103 RESID 21 (L): H 8.744 8.744 7.410 1.334 RESID 22 (E): N 115.392 115.392 119.852 -4.460 RESID 22 (E): HA 3.989 3.989 4.066 -0.077 RESID 22 (E): C 179.328 179.328 179.242 0.086 RESID 22 (E): CA 60.080 60.080 59.852 0.228 RESID 22 (E): CB 28.834 28.834 29.544 -0.710 RESID 22 (E): H 8.744 8.744 7.688 1.056 RESID 23 (D): N 118.597 118.597 121.147 -2.550 RESID 23 (D): HA 4.611 4.611 4.545 0.066 RESID 23 (D): C 179.139 179.139 178.944 0.195 RESID 23 (D): CA 57.519 57.519 57.380 0.139 RESID 23 (D): CB 40.442 40.442 40.619 -0.177 RESID 23 (D): H 7.098 7.098 8.611 -1.513 RESID 24 (L): N 119.869 119.869 121.181 -1.312 RESID 24 (L): HA 3.934 3.934 3.769 0.165 RESID 24 (L): C 179.045 179.045 179.038 0.007 RESID 24 (L): CA 57.549 57.549 58.378 -0.829 RESID 24 (L): CB 41.550 41.550 41.688 -0.139 RESID 24 (L): H 7.576 7.576 8.575 -0.999 RESID 25 (Y): N 118.100 118.100 117.202 0.898 RESID 25 (Y): HA 4.367 4.367 3.121 1.246 RESID 25 (Y): C 177.945 177.945 178.450 -0.505 RESID 25 (Y): CA 62.606 62.606 62.311 0.295 RESID 25 (Y): CB 37.948 37.948 37.902 0.046 RESID 25 (Y): H 8.320 8.320 7.527 0.793 RESID 26 (H): N 119.440 119.440 117.918 1.522 RESID 26 (H): HA 4.371 4.371 4.726 -0.355 RESID 26 (H): C 176.559 176.559 178.095 -1.536 RESID 26 (H): CA 59.519 59.519 59.000 0.519 RESID 26 (H): CB 28.128 28.128 30.028 -1.900 RESID 26 (H): H 8.383 8.383 8.712 -0.329 RESID 27 (E): N 119.915 119.915 121.938 -2.023 RESID 27 (E): HA 4.258 4.258 4.060 0.198 RESID 27 (E): C 179.163 179.163 178.537 0.626 RESID 27 (E): CA 60.075 60.075 59.532 0.542 RESID 27 (E): CB 29.535 29.535 29.686 -0.152 RESID 27 (E): H 8.288 8.288 9.028 -0.740 RESID 28 (F): N 120.500 120.500 120.710 -0.210 RESID 28 (F): HA 4.972 4.972 4.375 0.597 RESID 28 (F): C 177.386 177.386 177.298 0.088 RESID 28 (F): CA 60.401 60.401 60.831 -0.430 RESID 28 (F): CB 39.568 39.568 39.314 0.254 RESID 28 (F): H 8.568 8.568 7.965 0.603 RESID 29 (S): N 114.306 114.306 114.354 -0.048 RESID 29 (S): HA 4.288 4.288 4.393 -0.105 RESID 29 (S): C 175.656 175.656 176.494 -0.838 RESID 29 (S): CA 61.058 61.058 60.597 0.461 RESID 29 (S): CB 63.555 63.555 63.700 -0.145 RESID 29 (S): H 8.479 8.479 8.033 0.446 RESID 30 (E): N 118.322 118.322 120.579 -2.257 RESID 30 (E): HA 4.092 4.092 4.336 -0.244 RESID 30 (E): C 177.312 177.312 176.542 0.770 RESID 30 (E): CA 57.580 57.580 57.902 -0.322 RESID 30 (E): CB 29.577 29.577 30.801 -1.224 RESID 30 (E): H 8.428 8.428 8.081 0.347 RESID 31 (D): N 115.630 115.630 117.566 -1.936 RESID 31 (D): HA 4.810 4.810 4.906 -0.096 RESID 31 (D): C 175.723 175.723 173.806 1.917 RESID 31 (D): CA 53.974 53.974 53.057 0.917 RESID 31 (D): CB 40.818 40.818 43.868 -3.050 RESID 31 (D): H 7.303 7.303 8.043 -0.740 RESID 32 (K): N 114.357 114.357 121.366 -7.009 RESID 32 (K): HA 3.827 3.827 4.508 -0.681 RESID 32 (K): C 175.716 175.716 175.691 0.025 RESID 32 (K): CA 56.162 56.162 55.556 0.606 RESID 32 (K): CB 28.381 28.381 33.705 -5.324 RESID 32 (K): H 7.148 7.148 8.365 -1.217 RESID 33 (R): N 120.929 120.929 124.961 -4.032 RESID 33 (R): HA 4.201 4.201 4.685 -0.484 RESID 33 (R): C 173.982 173.982 173.671 0.311 RESID 33 (R): CA 56.194 56.194 55.109 1.085 RESID 33 (R): CB 30.642 30.642 34.242 -3.600 RESID 33 (R): H 7.388 7.388 8.750 -1.362 RESID 34 (S): N 115.867 115.867 114.184 1.683 RESID 34 (S): HA 5.355 5.355 4.493 0.862 RESID 34 (S): C 172.754 172.754 172.479 0.275 RESID 34 (S): CA 58.236 58.236 57.037 1.199 RESID 34 (S): CB 65.212 65.212 66.180 -0.968 RESID 34 (S): H 8.173 8.173 8.343 -0.170 RESID 35 (I): N 119.621 119.621 120.704 -1.083 RESID 35 (I): HA 4.863 4.863 4.707 0.156 RESID 35 (I): C 174.069 174.069 173.550 0.519 RESID 35 (I): CA 59.956 59.956 59.230 0.726 RESID 35 (I): CB 40.655 40.655 42.299 -1.644 RESID 35 (I): H 6.779 6.779 8.619 -1.840 RESID 36 (F): N 124.305 124.305 126.963 -2.658 RESID 36 (F): HA 4.453 4.453 5.371 -0.918 RESID 36 (F): C 173.204 173.204 174.746 -1.542 RESID 36 (F): CA 56.416 56.416 56.770 -0.354 RESID 36 (F): CB 44.817 44.817 40.759 4.058 RESID 36 (F): H 8.411 8.411 9.390 -0.979 RESID 37 (Y): N 118.743 118.743 126.102 -7.359 RESID 37 (Y): HA 5.570 5.570 5.326 0.244 RESID 37 (Y): C 175.455 175.455 173.754 1.701 RESID 37 (Y): CA 56.518 56.518 56.176 0.342 RESID 37 (Y): CB 40.991 40.991 40.943 0.048 RESID 37 (Y): H 8.353 8.353 9.363 -1.010 RESID 38 (F): N 119.236 119.236 128.872 -9.636 RESID 38 (F): HA 5.160 5.160 5.355 -0.195 RESID 38 (F): C 174.650 174.650 173.913 0.737 RESID 38 (F): CA 56.842 56.842 55.707 1.135 RESID 38 (F): CB 42.619 42.619 38.395 4.224 RESID 38 (F): H 9.756 9.756 8.850 0.906 RESID 39 (A): N 122.516 122.516 124.545 -2.029 RESID 39 (A): HA 4.540 4.540 4.738 -0.198 RESID 39 (A): C 177.042 177.042 174.169 2.873 RESID 39 (A): CA 50.843 50.843 49.101 1.742 RESID 39 (A): CB 18.578 18.578 21.345 -2.767 RESID 39 (A): H 7.738 7.738 8.792 -1.054 RESID 40 (P): C 175.411 175.411 177.415 -2.004 RESID 40 (P): CA 64.288 64.288 62.998 1.290 RESID 40 (P): CB 31.104 31.104 32.276 -1.172 RESID 41 (T): N 105.878 105.878 119.025 -13.147 RESID 41 (T): HA 4.190 4.190 4.028 0.162 RESID 41 (T): C 176.400 176.400 175.259 1.141 RESID 41 (T): CA 61.937 61.937 65.401 -3.464 RESID 41 (T): CB 68.331 68.331 68.543 -0.212 RESID 41 (T): H 6.715 6.715 8.432 -1.717 RESID 42 (N): N 118.863 118.863 118.528 0.335 RESID 42 (N): HA 4.535 4.535 4.436 0.099 RESID 42 (N): C 173.764 173.764 175.788 -2.024 RESID 42 (N): CA 54.176 54.176 54.660 -0.484 RESID 42 (N): CB 41.715 41.715 38.049 3.666 RESID 42 (N): H 7.153 7.153 8.109 -0.956 RESID 43 (A): N 126.174 126.174 118.744 7.430 RESID 43 (A): HA 4.425 4.425 4.402 0.023 RESID 43 (A): C 179.308 179.308 176.837 2.471 RESID 43 (A): CA 51.982 51.982 52.376 -0.394 RESID 43 (A): CB 18.294 18.294 19.645 -1.351 RESID 43 (A): H 9.465 9.465 7.593 1.872 RESID 44 (H): N 126.251 126.251 116.128 10.123 RESID 44 (H): HA 3.827 3.827 4.341 -0.514 RESID 44 (H): C 177.407 177.407 175.239 2.168 RESID 44 (H): CA 61.025 61.025 56.833 4.192 RESID 44 (H): CB 28.630 28.630 26.814 1.816 RESID 44 (H): H 9.407 9.407 7.752 1.655 RESID 45 (K): N 114.990 114.990 119.866 -4.876 RESID 45 (K): HA 3.883 3.883 4.208 -0.325 RESID 45 (K): C 178.284 178.284 177.394 0.890 RESID 45 (K): CA 59.249 59.249 58.998 0.251 RESID 45 (K): CB 31.834 31.834 32.834 -1.000 RESID 45 (K): H 8.960 8.960 8.164 0.796 RESID 46 (D): N 120.411 120.411 119.513 0.898 RESID 46 (D): HA 4.426 4.426 4.537 -0.111 RESID 46 (D): C 177.773 177.773 178.381 -0.608 RESID 46 (D): CA 57.016 57.016 57.260 -0.244 RESID 46 (D): CB 39.897 39.897 40.168 -0.271 RESID 46 (D): H 6.777 6.777 8.677 -1.900 RESID 47 (M): N 118.178 118.178 119.305 -1.127 RESID 47 (M): HA 3.879 3.879 4.539 -0.660 RESID 47 (M): C 179.499 179.499 177.721 1.778 RESID 47 (M): CA 56.052 56.052 59.170 -3.118 RESID 47 (M): CB 29.601 29.601 32.742 -3.141 RESID 47 (M): H 7.367 7.367 8.115 -0.748 RESID 48 (L): N 117.665 117.665 120.636 -2.971 RESID 48 (L): HA 3.847 3.847 3.936 -0.089 RESID 48 (L): C 179.843 179.843 178.217 1.626 RESID 48 (L): CA 57.580 57.580 58.143 -0.563 RESID 48 (L): CB 40.953 40.953 41.652 -0.699 RESID 48 (L): H 7.672 7.672 7.708 -0.036 RESID 49 (K): N 119.326 119.326 118.669 0.657 RESID 49 (K): HA 4.127 4.127 3.660 0.467 RESID 49 (K): C 179.684 179.684 178.554 1.130 RESID 49 (K): CA 58.799 58.799 59.362 -0.563 RESID 49 (K): CB 31.453 31.453 31.965 -0.512 RESID 49 (K): H 7.420 7.420 7.778 -0.358 RESID 50 (A): N 122.022 122.022 122.958 -0.936 RESID 50 (A): HA 4.043 4.043 4.127 -0.084 RESID 50 (A): C 178.818 178.818 179.373 -0.555 RESID 50 (A): CA 55.169 55.169 54.980 0.189 RESID 50 (A): CB 17.300 17.300 17.998 -0.698 RESID 50 (A): H 7.551 7.551 7.792 -0.241 RESID 51 (V): N 118.165 118.165 117.773 0.392 RESID 51 (V): HA 3.442 3.442 3.551 -0.109 RESID 51 (V): C 178.646 178.646 178.018 0.628 RESID 51 (V): CA 67.206 67.206 66.329 0.878 RESID 51 (V): CB 31.453 31.453 30.836 0.617 RESID 51 (V): H 7.226 7.226 7.528 -0.302 RESID 52 (D): N 122.298 122.298 120.762 1.536 RESID 52 (D): HA 4.371 4.371 4.368 0.003 RESID 52 (D): C 177.898 177.898 179.130 -1.232 RESID 52 (D): CA 57.571 57.571 57.215 0.355 RESID 52 (D): CB 40.386 40.386 40.194 0.192 RESID 52 (D): H 8.232 8.232 7.531 0.701 RESID 53 (F): N 121.541 121.541 119.747 1.794 RESID 53 (F): HA 4.321 4.321 4.471 -0.150 RESID 53 (F): C 177.224 177.224 177.997 -0.773 RESID 53 (F): CA 61.080 61.080 58.855 2.225 RESID 53 (F): CB 39.700 39.700 38.068 1.632 RESID 53 (F): H 8.240 8.240 7.903 0.337 RESID 54 (F): N 115.925 115.925 120.256 -4.331 RESID 54 (F): HA 3.655 3.655 4.015 -0.360 RESID 54 (F): C 178.269 178.269 176.451 1.818 RESID 54 (F): CA 64.200 64.200 61.566 2.634 RESID 54 (F): CB 38.578 38.578 39.313 -0.735 RESID 54 (F): H 7.755 7.755 7.908 -0.153 RESID 55 (K): N 120.251 120.251 118.153 2.098 RESID 55 (K): HA 4.426 4.426 4.007 0.419 RESID 55 (K): C 181.484 181.484 178.761 2.723 RESID 55 (K): CA 59.629 59.629 58.537 1.092 RESID 55 (K): CB 31.739 31.739 32.424 -0.685 RESID 55 (K): H 8.213 8.213 7.541 0.672 RESID 56 (E): N 120.146 120.146 117.881 2.265 RESID 56 (E): HA 3.993 3.993 4.135 -0.142 RESID 56 (E): C 178.085 178.085 177.047 1.038 RESID 56 (E): CA 58.788 58.788 58.659 0.129 RESID 56 (E): CB 28.596 28.596 30.235 -1.639 RESID 56 (E): H 7.850 7.850 7.814 0.036 RESID 57 (K): N 115.940 115.940 118.944 -3.004 RESID 57 (K): HA 4.103 4.103 4.372 -0.269 RESID 57 (K): C 176.225 176.225 176.489 -0.264 RESID 57 (K): CA 54.572 54.572 55.035 -0.463 RESID 57 (K): CB 32.036 32.036 33.657 -1.621 RESID 57 (K): H 7.019 7.019 7.654 -0.635 RESID 58 (G): N 106.593 106.593 110.959 -4.366 RESID 58 (G): C 174.350 174.350 174.644 -0.294 RESID 58 (G): CA 45.500 45.500 44.564 0.936 RESID 58 (G): H 7.883 7.883 8.392 -0.509 RESID 59 (H): N 117.962 117.962 117.598 0.364 RESID 59 (H): HA 4.867 4.867 4.519 0.348 RESID 59 (H): C 173.271 173.271 175.832 -2.561 RESID 59 (H): CA 54.778 54.778 57.357 -2.579 RESID 59 (H): CB 31.685 31.685 30.140 1.545 RESID 59 (H): H 8.218 8.218 7.406 0.812 RESID 60 (T): N 119.624 119.624 114.924 4.700 RESID 60 (T): HA 4.430 4.430 4.238 0.192 RESID 60 (T): C 171.430 171.430 174.189 -2.759 RESID 60 (T): CA 63.480 63.480 63.617 -0.137 RESID 60 (T): CB 69.761 69.761 69.710 0.051 RESID 60 (T): H 8.780 8.780 7.677 1.103 RESID 61 (A): N 126.706 126.706 128.327 -1.621 RESID 61 (A): HA 5.246 5.246 4.360 0.886 RESID 61 (A): C 174.753 174.753 177.024 -2.271 RESID 61 (A): CA 49.772 49.772 53.739 -3.967 RESID 61 (A): CB 22.889 22.889 20.235 2.654 RESID 61 (A): H 7.795 7.795 9.011 -1.216 RESID 62 (Y): N 117.859 117.859 115.461 2.398 RESID 62 (Y): C 173.431 173.431 173.006 0.425 RESID 62 (Y): CA 56.647 56.647 57.484 -0.838 RESID 62 (Y): CB 40.549 40.549 42.466 -1.917 RESID 62 (Y): H 8.711 8.711 7.956 0.755 RESID 63 (L): N 125.044 125.044 124.873 0.171 RESID 63 (L): HA 5.411 5.411 4.293 1.118 RESID 63 (L): C 175.319 175.319 173.794 1.525 RESID 63 (L): CA 53.230 53.230 53.266 -0.035 RESID 63 (L): CB 45.701 45.701 43.647 2.054 RESID 63 (L): H 8.746 8.746 7.053 1.693 RESID 64 (D): N 125.463 125.463 124.978 0.485 RESID 64 (D): HA 5.199 5.199 4.791 0.408 RESID 64 (D): C 174.512 174.512 174.620 -0.108 RESID 64 (D): CA 52.700 52.700 51.818 0.882 RESID 64 (D): CB 43.954 43.954 44.729 -0.775 RESID 64 (D): H 9.293 9.293 8.603 0.690 RESID 65 (E): N 120.711 120.711 120.782 -0.071 RESID 65 (E): HA 5.067 5.067 4.228 0.839 RESID 65 (E): C 175.652 175.652 176.506 -0.854 RESID 65 (E): CA 55.643 55.643 57.270 -1.627 RESID 65 (E): CB 30.455 30.455 30.628 -0.173 RESID 65 (E): H 8.715 8.715 8.535 0.180 RESID 66 (V): N 122.936 122.936 116.606 6.330 RESID 66 (V): HA 4.430 4.430 4.358 0.072 RESID 66 (V): C 175.065 175.065 176.206 -1.141 RESID 66 (V): CA 60.991 60.991 60.924 0.067 RESID 66 (V): CB 34.280 34.280 33.691 0.589 RESID 66 (V): H 9.156 9.156 8.197 0.959 RESID 67 (R): N 126.104 126.104 120.264 5.840 RESID 67 (R): HA 4.541 4.541 4.340 0.201 RESID 67 (R): C 176.708 176.708 176.745 -0.037 RESID 67 (R): CA 56.080 56.080 56.239 -0.158 RESID 67 (R): CB 30.908 30.908 29.251 1.657 RESID 67 (R): H 8.734 8.734 8.680 0.054 RESID 68 (V): N 120.707 120.707 115.272 5.435 RESID 68 (V): HA 4.152 4.152 4.377 -0.225 RESID 68 (V): C 175.931 175.931 176.461 -0.530 RESID 68 (V): CA 62.776 62.776 62.978 -0.202 RESID 68 (V): CB 32.489 32.489 31.204 1.285 RESID 68 (V): H 8.384 8.384 7.923 0.461 RESID 69 (S): N 116.156 116.156 117.677 -1.521 RESID 69 (S): HA 4.693 4.693 4.262 0.431 RESID 69 (S): C 174.544 174.544 176.520 -1.976 RESID 69 (S): CA 57.754 57.754 61.703 -3.949 RESID 69 (S): CB 64.831 64.831 62.733 2.098 RESID 69 (S): H 8.067 8.067 7.789 0.278 RESID 70 (T): N 110.753 110.753 117.785 -7.032 RESID 70 (T): HA 4.152 4.152 4.105 0.047 RESID 70 (T): C 174.865 174.865 175.610 -0.745 RESID 70 (T): CA 63.831 63.831 65.618 -1.786 RESID 70 (T): CB 68.956 68.956 68.647 0.309 RESID 70 (T): H 8.095 8.095 8.216 -0.121 RESID 71 (D): N 121.817 121.817 120.812 1.005 RESID 71 (D): HA 4.590 4.590 4.582 0.008 RESID 71 (D): C 176.746 176.746 176.919 -0.173 RESID 71 (D): CA 54.264 54.264 56.419 -2.155 RESID 71 (D): CB 41.425 41.425 40.770 0.655 RESID 71 (D): H 8.076 8.076 8.353 -0.277 RESID 72 (E): N 123.635 123.635 115.237 8.398 RESID 72 (E): HA 3.993 3.993 4.466 -0.473 RESID 72 (E): C 176.971 176.971 175.483 1.488 RESID 72 (E): CA 58.219 58.219 56.173 2.046 RESID 72 (E): CB 29.702 29.702 32.061 -2.359 RESID 72 (E): H 8.514 8.514 7.944 0.570 RESID 73 (K): N 117.857 117.857 117.928 -0.071 RESID 73 (K): HA 4.643 4.643 3.997 0.646 RESID 73 (K): C 176.508 176.508 175.567 0.941 RESID 73 (K): CA 57.080 57.080 57.159 -0.079 RESID 73 (K): CB 32.203 32.203 30.600 1.603 RESID 73 (K): H 8.423 8.423 8.239 0.184 RESID 74 (D): N 120.580 120.580 118.106 2.474 RESID 74 (D): HA 4.758 4.758 4.377 0.381 RESID 74 (D): C 174.059 174.059 174.938 -0.879 RESID 74 (D): CA 53.279 53.279 55.418 -2.139 RESID 74 (D): CB 40.578 40.578 41.135 -0.556 RESID 74 (D): H 7.918 7.918 8.364 -0.446 RESID 75 (F): N 118.513 118.513 117.422 1.091 RESID 75 (F): HA 5.363 5.363 5.532 -0.169 RESID 75 (F): C 173.038 173.038 175.717 -2.679 RESID 75 (F): CA 55.522 55.522 55.638 -0.116 RESID 75 (F): CB 41.714 41.714 40.133 1.581 RESID 75 (F): H 7.397 7.397 7.565 -0.168 RESID 76 (L): N 116.773 116.773 122.336 -5.563 RESID 76 (L): HA 4.643 4.643 4.533 0.110 RESID 76 (L): C 177.553 177.553 175.480 2.073 RESID 76 (L): CA 53.619 53.619 54.395 -0.776 RESID 76 (L): CB 45.701 45.701 43.699 2.002 RESID 76 (L): H 8.774 8.774 9.085 -0.311 RESID 77 (Y): N 118.377 118.377 125.633 -7.256 RESID 77 (Y): HA 5.415 5.415 4.826 0.589 RESID 77 (Y): C 175.479 175.479 173.237 2.242 RESID 77 (Y): CA 58.391 58.391 54.678 3.713 RESID 77 (Y): CB 41.100 41.100 39.494 1.606 RESID 77 (Y): H 8.589 8.589 9.123 -0.534 RESID 78 (E): N 123.875 123.875 128.444 -4.569 RESID 78 (E): HA 4.973 4.973 5.007 -0.034 RESID 78 (E): C 174.120 174.120 174.104 0.016 RESID 78 (E): CA 54.378 54.378 54.043 0.335 RESID 78 (E): CB 32.640 32.640 34.006 -1.366 RESID 78 (E): H 9.576 9.576 8.858 0.718 RESID 79 (L): N 128.661 128.661 125.964 2.697 RESID 79 (L): HA 5.289 5.289 4.522 0.767 RESID 79 (L): C 174.219 174.219 175.161 -0.942 RESID 79 (L): CA 53.149 53.149 53.872 -0.723 RESID 79 (L): CB 46.630 46.630 44.110 2.520 RESID 79 (L): H 9.139 9.139 8.841 0.298 RESID 80 (H): N 124.886 124.886 122.691 2.195 RESID 80 (H): HA 5.430 5.430 5.000 0.430 RESID 80 (H): C 173.346 173.346 176.284 -2.938 RESID 80 (H): CA 53.149 53.149 55.459 -2.310 RESID 80 (H): CB 30.768 30.768 32.072 -1.304 RESID 80 (H): H 8.897 8.897 9.061 -0.164 RESID 81 (I): N 125.173 125.173 122.477 2.696 RESID 81 (I): HA 4.290 4.290 3.657 0.633 RESID 81 (I): C 174.600 174.600 176.114 -1.514 RESID 81 (I): CA 60.500 60.500 64.677 -4.177 RESID 81 (I): CB 39.700 39.700 37.268 2.432 RESID 81 (I): H 8.909 8.909 8.395 0.514 N HA C CA CB H RESID 3 (M): 4.151 -0.085 -2.189 -0.071 0.459 0.250 RESID 4 (K): 8.370 0.741 1.329 -1.852 4.165 -0.239 RESID 5 (L): 11.309 -0.968 0.263 -0.352 0.209 0.823 RESID 6 (V): -0.725 -0.079 3.165 1.694 -0.128 0.128 RESID 7 (L): -5.910 -0.113 ----- 8.825 -9.276 0.642 RESID 8 (A): ----- ----- -0.627 -0.911 1.213 ----- RESID 9 (K): -5.233 0.215 -2.313 -2.955 0.339 -0.272 RESID 10 (N): 1.907 0.153 -1.891 -2.371 0.962 0.137 RESID 11 (T): 1.057 0.051 -1.026 -1.918 0.790 -0.295 RESID 12 (R): 1.576 -0.174 0.697 1.120 -0.581 0.736 RESID 13 (K): 1.866 -0.135 0.244 -0.486 2.028 -0.135 RESID 14 (S): -0.157 -0.033 -0.973 -0.073 0.021 -0.310 RESID 15 (D): 1.338 -0.149 -0.777 0.079 0.698 -0.329 RESID 16 (A): 1.600 0.257 -0.525 -0.824 0.354 0.007 RESID 17 (K): 2.217 0.277 -1.016 -0.868 1.528 0.548 RESID 18 (S): 0.784 1.226 -1.375 -2.115 2.444 -0.754 RESID 19 (V): -2.640 -0.038 -2.378 -6.138 4.064 1.277 RESID 20 (E): 1.043 0.706 0.136 -5.561 1.753 0.071 RESID 21 (L): 3.320 -0.575 -0.248 1.138 -3.103 1.334 RESID 22 (E): -4.460 -0.077 0.086 0.228 -0.710 1.056 RESID 23 (D): -2.550 0.066 0.195 0.139 -0.177 -1.513 RESID 24 (L): -1.312 0.165 0.007 -0.829 -0.139 -0.999 RESID 25 (Y): 0.898 1.246 -0.505 0.295 0.046 0.793 RESID 26 (H): 1.522 -0.355 -1.536 0.519 -1.900 -0.329 RESID 27 (E): -2.023 0.198 0.626 0.542 -0.152 -0.740 RESID 28 (F): -0.210 0.597 0.088 -0.430 0.254 0.603 RESID 29 (S): -0.048 -0.105 -0.838 0.461 -0.145 0.446 RESID 30 (E): -2.257 -0.244 0.770 -0.322 -1.224 0.347 RESID 31 (D): -1.936 -0.096 1.917 0.917 -3.050 -0.740 RESID 32 (K): -7.009 -0.681 0.025 0.606 -5.324 -1.217 RESID 33 (R): -4.032 -0.484 0.311 1.085 -3.600 -1.362 RESID 34 (S): 1.683 0.862 0.275 1.199 -0.968 -0.170 RESID 35 (I): -1.083 0.156 0.519 0.726 -1.644 -1.840 RESID 36 (F): -2.658 -0.918 -1.542 -0.354 4.058 -0.979 RESID 37 (Y): -7.359 0.244 1.701 0.342 0.048 -1.010 RESID 38 (F): -9.636 -0.195 0.737 1.135 4.224 0.906 RESID 39 (A): -2.029 -0.198 2.873 1.742 -2.767 -1.054 RESID 40 (P): ----- ----- -2.004 1.290 -1.172 ----- RESID 41 (T): -13.147 0.162 1.141 -3.464 -0.212 -1.717 RESID 42 (N): 0.335 0.099 -2.024 -0.484 3.666 -0.956 RESID 43 (A): 7.430 0.023 2.471 -0.394 -1.351 1.872 RESID 44 (H): 10.123 -0.514 2.168 4.192 1.816 1.655 RESID 45 (K): -4.876 -0.325 0.890 0.251 -1.000 0.796 RESID 46 (D): 0.898 -0.111 -0.608 -0.244 -0.271 -1.900 RESID 47 (M): -1.127 -0.660 1.778 -3.118 -3.141 -0.748 RESID 48 (L): -2.971 -0.089 1.626 -0.563 -0.699 -0.036 RESID 49 (K): 0.657 0.467 1.130 -0.563 -0.512 -0.358 RESID 50 (A): -0.936 -0.084 -0.555 0.189 -0.698 -0.241 RESID 51 (V): 0.392 -0.109 0.628 0.878 0.617 -0.302 RESID 52 (D): 1.536 0.003 -1.232 0.355 0.192 0.701 RESID 53 (F): 1.794 -0.150 -0.773 2.225 1.632 0.337 RESID 54 (F): -4.331 -0.360 1.818 2.634 -0.735 -0.153 RESID 55 (K): 2.098 0.419 2.723 1.092 -0.685 0.672 RESID 56 (E): 2.265 -0.142 1.038 0.129 -1.639 0.036 RESID 57 (K): -3.004 -0.269 -0.264 -0.463 -1.621 -0.635 RESID 58 (G): -4.366 ----- -0.294 0.936 ----- -0.509 RESID 59 (H): 0.364 0.348 -2.561 -2.579 1.545 0.812 RESID 60 (T): 4.700 0.192 -2.759 -0.137 0.051 1.103 RESID 61 (A): -1.621 0.886 -2.271 -3.967 2.654 -1.216 RESID 62 (Y): 2.398 ----- 0.425 -0.838 -1.917 0.755 RESID 63 (L): 0.171 1.118 1.525 -0.035 2.054 1.693 RESID 64 (D): 0.485 0.408 -0.108 0.882 -0.775 0.690 RESID 65 (E): -0.071 0.839 -0.854 -1.627 -0.173 0.180 RESID 66 (V): 6.330 0.072 -1.141 0.067 0.589 0.959 RESID 67 (R): 5.840 0.201 -0.037 -0.158 1.657 0.054 RESID 68 (V): 5.435 -0.225 -0.530 -0.202 1.285 0.461 RESID 69 (S): -1.521 0.431 -1.976 -3.949 2.098 0.278 RESID 70 (T): -7.032 0.047 -0.745 -1.786 0.309 -0.121 RESID 71 (D): 1.005 0.008 -0.173 -2.155 0.655 -0.277 RESID 72 (E): 8.398 -0.473 1.488 2.046 -2.359 0.570 RESID 73 (K): -0.071 0.646 0.941 -0.079 1.603 0.184 RESID 74 (D): 2.474 0.381 -0.879 -2.139 -0.556 -0.446 RESID 75 (F): 1.091 -0.169 -2.679 -0.116 1.581 -0.168 RESID 76 (L): -5.563 0.110 2.073 -0.776 2.002 -0.311 RESID 77 (Y): -7.256 0.589 2.242 3.713 1.606 -0.534 RESID 78 (E): -4.569 -0.034 0.016 0.335 -1.366 0.718 RESID 79 (L): 2.697 0.767 -0.942 -0.723 2.520 0.298 RESID 80 (H): 2.195 0.430 -2.938 -2.310 -1.304 -0.164 RESID 81 (I): 2.696 0.633 -1.514 -4.177 2.432 0.514 DATA CS_STAT_INFO N RMS: 4.256 ppm Count: 78 Average Difference: 0.063 +/- 4.283 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 78 Average Difference: -0.098 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 79 Average Difference: 0.109 +/- 1.454 ppm DATA CS_STAT_INFO CA RMS: 2.088 ppm Count: 80 Average Difference: 0.292 +/- 2.081 ppm DATA CS_STAT_INFO CB RMS: 2.117 ppm Count: 79 Average Difference: -0.067 +/- 2.129 ppm DATA CS_STAT_INFO HN RMS: 0.812 ppm Count: 78 Average Difference: -0.006 +/- 0.817 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 121.980 -1.550 RESID 2 (H): HA 4.735 4.735 4.821 -0.086 RESID 2 (H): C 173.884 173.884 174.532 -0.648 RESID 2 (H): CA 55.052 55.052 56.574 -1.522 RESID 2 (H): CB 28.666 28.666 30.609 -1.943 RESID 2 (H): H 8.678 8.678 8.215 0.463 RESID 3 (M): N 122.377 122.377 124.504 -2.127 RESID 3 (M): HA 4.207 4.207 4.533 -0.326 RESID 3 (M): C 174.584 174.584 175.216 -0.632 RESID 3 (M): CA 56.550 56.550 54.703 1.847 RESID 3 (M): CB 33.426 33.426 33.031 0.395 RESID 3 (M): H 8.240 8.240 8.615 -0.375 RESID 4 (K): N 123.568 123.568 116.000 7.568 RESID 4 (K): HA 4.839 4.839 3.763 1.077 RESID 4 (K): C 175.906 175.906 174.305 1.601 RESID 4 (K): CA 54.800 54.800 57.445 -2.645 RESID 4 (K): CB 34.900 34.900 30.171 4.729 RESID 4 (K): H 8.351 8.351 7.200 1.151 RESID 5 (L): N 123.568 123.568 116.964 6.604 RESID 5 (L): HA 4.839 4.839 5.623 -0.784 RESID 5 (L): C 175.900 175.900 176.257 -0.357 RESID 5 (L): CA 53.350 53.350 53.105 0.245 RESID 5 (L): CB 45.900 45.900 46.439 -0.539 RESID 5 (L): H 8.281 8.281 7.256 1.025 RESID 6 (V): N 121.564 121.564 121.448 0.116 RESID 6 (V): HA 4.426 4.426 4.459 -0.033 RESID 6 (V): C 178.200 178.200 174.440 3.760 RESID 6 (V): CA 63.200 63.200 61.192 2.008 RESID 6 (V): CB 33.200 33.200 35.605 -2.405 RESID 6 (V): H 9.276 9.276 8.948 0.328 RESID 7 (L): N 121.564 121.564 123.819 -2.255 RESID 7 (L): HA 4.426 4.426 4.979 -0.553 RESID 7 (L): CA 63.200 63.200 52.953 10.247 RESID 7 (L): CB 33.200 33.200 44.343 -11.143 RESID 7 (L): H 9.276 9.276 8.284 0.992 RESID 8 (A): C 177.040 177.040 177.992 -0.952 RESID 8 (A): CA 51.701 51.701 52.133 -0.432 RESID 8 (A): CB 20.864 20.864 20.046 0.818 RESID 9 (K): N 119.845 119.845 120.799 -0.954 RESID 9 (K): HA 4.128 4.128 4.192 -0.064 RESID 9 (K): C 176.075 176.075 177.769 -1.694 RESID 9 (K): CA 56.761 56.761 57.915 -1.154 RESID 9 (K): CB 32.919 32.919 32.046 0.873 RESID 9 (K): H 8.545 8.545 8.154 0.391 RESID 10 (N): N 119.279 119.279 119.316 -0.037 RESID 10 (N): HA 4.645 4.645 4.509 0.136 RESID 10 (N): C 175.443 175.443 175.955 -0.512 RESID 10 (N): CA 53.657 53.657 55.952 -2.295 RESID 10 (N): CB 38.777 38.777 38.240 0.536 RESID 10 (N): H 8.592 8.592 9.039 -0.447 RESID 11 (T): N 111.876 111.876 107.467 4.409 RESID 11 (T): HA 4.311 4.311 4.485 -0.174 RESID 11 (T): C 174.666 174.666 175.748 -1.082 RESID 11 (T): CA 62.044 62.044 62.179 -0.135 RESID 11 (T): CB 69.895 69.895 69.714 0.181 RESID 11 (T): H 8.058 8.058 8.094 -0.036 RESID 12 (R): N 121.152 121.152 120.740 0.412 RESID 12 (R): HA 4.262 4.262 4.449 -0.187 RESID 12 (R): C 176.714 176.714 176.046 0.668 RESID 12 (R): CA 56.822 56.822 56.247 0.575 RESID 12 (R): CB 30.702 30.702 31.282 -0.580 RESID 12 (R): H 8.291 8.291 8.142 0.149 RESID 13 (K): N 120.459 120.459 119.003 1.456 RESID 13 (K): HA 3.896 3.896 4.060 -0.164 RESID 13 (K): C 176.682 176.682 176.733 -0.051 RESID 13 (K): CA 56.978 56.978 56.933 0.045 RESID 13 (K): CB 32.498 32.498 30.847 1.651 RESID 13 (K): H 8.286 8.286 8.206 0.080 RESID 14 (S): N 114.568 114.568 114.511 0.057 RESID 14 (S): HA 4.371 4.371 4.349 0.022 RESID 14 (S): C 173.990 173.990 174.968 -0.978 RESID 14 (S): CA 58.617 58.617 59.516 -0.898 RESID 14 (S): CB 63.933 63.933 63.914 0.019 RESID 14 (S): H 7.957 7.957 8.444 -0.487 RESID 15 (D): N 121.565 121.565 118.390 3.175 RESID 15 (D): HA 4.601 4.601 4.697 -0.096 RESID 15 (D): C 175.684 175.684 175.164 0.520 RESID 15 (D): CA 54.149 54.149 53.728 0.421 RESID 15 (D): CB 41.229 41.229 40.106 1.123 RESID 15 (D): H 8.166 8.166 8.149 0.017 RESID 16 (A): N 124.173 124.173 124.311 -0.138 RESID 16 (A): HA 4.371 4.371 4.372 -0.001 RESID 16 (A): C 177.184 177.184 175.735 1.449 RESID 16 (A): CA 52.337 52.337 51.610 0.727 RESID 16 (A): CB 19.359 19.359 17.553 1.806 RESID 16 (A): H 8.163 8.163 8.252 -0.089 RESID 17 (K): N 121.152 121.152 121.388 -0.236 RESID 17 (K): HA 4.426 4.426 4.569 -0.143 RESID 17 (K): C 175.488 175.488 176.152 -0.664 RESID 17 (K): CA 56.205 56.205 56.028 0.178 RESID 17 (K): CB 34.296 34.296 34.676 -0.380 RESID 17 (K): H 8.363 8.363 7.796 0.567 RESID 18 (S): N 116.448 116.448 116.531 -0.083 RESID 18 (S): HA 5.355 5.355 4.057 1.298 RESID 18 (S): C 173.887 173.887 175.142 -1.255 RESID 18 (S): CA 57.248 57.248 59.081 -1.833 RESID 18 (S): CB 64.962 64.962 62.664 2.298 RESID 18 (S): H 8.206 8.206 9.015 -0.809 RESID 19 (V): N 117.867 117.867 118.275 -0.408 RESID 19 (V): HA 3.620 3.620 3.747 -0.127 RESID 19 (V): C 174.169 174.169 177.636 -3.467 RESID 19 (V): CA 59.546 59.546 66.294 -6.748 RESID 19 (V): CB 35.902 35.902 31.557 4.345 RESID 19 (V): H 9.086 9.086 8.322 0.764 RESID 20 (E): N 120.843 120.843 120.586 0.257 RESID 20 (E): HA 4.868 4.868 4.291 0.577 RESID 20 (E): C 178.747 178.747 178.685 0.062 RESID 20 (E): CA 54.552 54.552 59.694 -5.142 RESID 20 (E): CB 31.099 31.099 29.112 1.987 RESID 20 (E): H 8.841 8.841 8.828 0.013 RESID 21 (L): N 122.653 122.653 117.770 4.883 RESID 21 (L): HA 3.443 3.443 3.982 -0.539 RESID 21 (L): C 178.799 178.799 179.053 -0.254 RESID 21 (L): CA 58.707 58.707 57.890 0.817 RESID 21 (L): CB 38.571 38.571 41.506 -2.935 RESID 21 (L): H 8.744 8.744 8.141 0.603 RESID 22 (E): N 115.392 115.392 119.251 -3.859 RESID 22 (E): HA 3.989 3.989 3.988 0.001 RESID 22 (E): C 179.328 179.328 179.109 0.219 RESID 22 (E): CA 60.080 60.080 59.505 0.575 RESID 22 (E): CB 28.834 28.834 29.421 -0.587 RESID 22 (E): H 8.744 8.744 7.571 1.173 RESID 23 (D): N 118.597 118.597 120.330 -1.733 RESID 23 (D): HA 4.611 4.611 4.455 0.156 RESID 23 (D): C 179.139 179.139 178.798 0.341 RESID 23 (D): CA 57.519 57.519 56.780 0.739 RESID 23 (D): CB 40.442 40.442 40.457 -0.015 RESID 23 (D): H 7.098 7.098 8.606 -1.508 RESID 24 (L): N 119.869 119.869 121.258 -1.389 RESID 24 (L): HA 3.934 3.934 3.778 0.156 RESID 24 (L): C 179.045 179.045 178.832 0.213 RESID 24 (L): CA 57.549 57.549 58.288 -0.739 RESID 24 (L): CB 41.550 41.550 41.760 -0.210 RESID 24 (L): H 7.576 7.576 8.645 -1.069 RESID 25 (Y): N 118.100 118.100 117.966 0.134 RESID 25 (Y): HA 4.367 4.367 2.950 1.417 RESID 25 (Y): C 177.945 177.945 177.551 0.394 RESID 25 (Y): CA 62.606 62.606 61.436 1.170 RESID 25 (Y): CB 37.948 37.948 38.267 -0.319 RESID 25 (Y): H 8.320 8.320 7.397 0.923 RESID 26 (H): N 119.440 119.440 119.421 0.019 RESID 26 (H): HA 4.371 4.371 4.352 0.019 RESID 26 (H): C 176.559 176.559 177.692 -1.133 RESID 26 (H): CA 59.519 59.519 59.915 -0.396 RESID 26 (H): CB 28.128 28.128 30.183 -2.055 RESID 26 (H): H 8.383 8.383 7.880 0.503 RESID 27 (E): N 119.915 119.915 119.214 0.701 RESID 27 (E): HA 4.258 4.258 3.977 0.281 RESID 27 (E): C 179.163 179.163 178.921 0.242 RESID 27 (E): CA 60.075 60.075 59.105 0.970 RESID 27 (E): CB 29.535 29.535 28.848 0.687 RESID 27 (E): H 8.288 8.288 8.912 -0.624 RESID 28 (F): N 120.500 120.500 119.869 0.631 RESID 28 (F): HA 4.972 4.972 4.325 0.647 RESID 28 (F): C 177.386 177.386 176.715 0.671 RESID 28 (F): CA 60.401 60.401 60.897 -0.496 RESID 28 (F): CB 39.568 39.568 39.439 0.129 RESID 28 (F): H 8.568 8.568 8.209 0.359 RESID 29 (S): N 114.306 114.306 114.103 0.203 RESID 29 (S): HA 4.288 4.288 3.926 0.362 RESID 29 (S): C 175.656 175.656 175.855 -0.199 RESID 29 (S): CA 61.058 61.058 60.082 0.976 RESID 29 (S): CB 63.555 63.555 63.266 0.289 RESID 29 (S): H 8.479 8.479 7.899 0.580 RESID 30 (E): N 118.322 118.322 120.953 -2.631 RESID 30 (E): HA 4.092 4.092 4.099 -0.007 RESID 30 (E): C 177.312 177.312 176.482 0.830 RESID 30 (E): CA 57.580 57.580 57.576 0.004 RESID 30 (E): CB 29.577 29.577 30.556 -0.979 RESID 30 (E): H 8.428 8.428 7.734 0.694 RESID 31 (D): N 115.630 115.630 116.836 -1.206 RESID 31 (D): HA 4.810 4.810 4.811 -0.001 RESID 31 (D): C 175.723 175.723 173.599 2.124 RESID 31 (D): CA 53.974 53.974 52.954 1.020 RESID 31 (D): CB 40.818 40.818 44.254 -3.436 RESID 31 (D): H 7.303 7.303 8.003 -0.700 RESID 32 (K): N 114.357 114.357 121.042 -6.685 RESID 32 (K): HA 3.827 3.827 4.500 -0.673 RESID 32 (K): C 175.716 175.716 176.005 -0.289 RESID 32 (K): CA 56.162 56.162 55.725 0.437 RESID 32 (K): CB 28.381 28.381 33.496 -5.115 RESID 32 (K): H 7.148 7.148 8.359 -1.211 RESID 33 (R): N 120.929 120.929 125.275 -4.346 RESID 33 (R): HA 4.201 4.201 4.692 -0.491 RESID 33 (R): C 173.982 173.982 173.415 0.567 RESID 33 (R): CA 56.194 56.194 55.246 0.948 RESID 33 (R): CB 30.642 30.642 33.951 -3.309 RESID 33 (R): H 7.388 7.388 8.957 -1.569 RESID 34 (S): N 115.867 115.867 116.908 -1.041 RESID 34 (S): HA 5.355 5.355 4.970 0.385 RESID 34 (S): C 172.754 172.754 173.137 -0.383 RESID 34 (S): CA 58.236 58.236 56.925 1.311 RESID 34 (S): CB 65.212 65.212 66.167 -0.955 RESID 34 (S): H 8.173 8.173 8.479 -0.306 RESID 35 (I): N 119.621 119.621 120.117 -0.496 RESID 35 (I): HA 4.863 4.863 4.664 0.199 RESID 35 (I): C 174.069 174.069 174.188 -0.119 RESID 35 (I): CA 59.956 59.956 58.856 1.100 RESID 35 (I): CB 40.655 40.655 41.414 -0.759 RESID 35 (I): H 6.779 6.779 8.633 -1.854 RESID 36 (F): N 124.305 124.305 125.127 -0.822 RESID 36 (F): HA 4.453 4.453 5.390 -0.937 RESID 36 (F): C 173.204 173.204 174.993 -1.789 RESID 36 (F): CA 56.416 56.416 56.468 -0.052 RESID 36 (F): CB 44.817 44.817 41.727 3.090 RESID 36 (F): H 8.411 8.411 9.339 -0.928 RESID 37 (Y): N 118.743 118.743 126.796 -8.053 RESID 37 (Y): HA 5.570 5.570 5.117 0.453 RESID 37 (Y): C 175.455 175.455 173.630 1.825 RESID 37 (Y): CA 56.518 56.518 56.383 0.135 RESID 37 (Y): CB 40.991 40.991 41.159 -0.168 RESID 37 (Y): H 8.353 8.353 9.593 -1.240 RESID 38 (F): N 119.236 119.236 130.853 -11.617 RESID 38 (F): HA 5.160 5.160 4.819 0.341 RESID 38 (F): C 174.650 174.650 172.839 1.811 RESID 38 (F): CA 56.842 56.842 54.605 2.237 RESID 38 (F): CB 42.619 42.619 39.373 3.246 RESID 38 (F): H 9.756 9.756 8.885 0.871 RESID 39 (A): N 122.516 122.516 129.897 -7.381 RESID 39 (A): HA 4.540 4.540 4.706 -0.166 RESID 39 (A): C 177.042 177.042 173.991 3.051 RESID 39 (A): CA 50.843 50.843 49.267 1.577 RESID 39 (A): CB 18.578 18.578 22.047 -3.469 RESID 39 (A): H 7.738 7.738 8.612 -0.874 RESID 40 (P): C 175.411 175.411 177.652 -2.241 RESID 40 (P): CA 64.288 64.288 62.985 1.303 RESID 40 (P): CB 31.104 31.104 32.375 -1.271 RESID 41 (T): N 105.878 105.878 117.356 -11.478 RESID 41 (T): HA 4.190 4.190 3.782 0.408 RESID 41 (T): C 176.400 176.400 174.807 1.593 RESID 41 (T): CA 61.937 61.937 65.805 -3.868 RESID 41 (T): CB 68.331 68.331 68.803 -0.472 RESID 41 (T): H 6.715 6.715 8.529 -1.814 RESID 42 (N): N 118.863 118.863 117.572 1.291 RESID 42 (N): HA 4.535 4.535 4.478 0.057 RESID 42 (N): C 173.764 173.764 175.369 -1.605 RESID 42 (N): CA 54.176 54.176 55.217 -1.041 RESID 42 (N): CB 41.715 41.715 37.704 4.011 RESID 42 (N): H 7.153 7.153 8.196 -1.043 RESID 43 (A): N 126.174 126.174 118.148 8.026 RESID 43 (A): HA 4.425 4.425 4.426 -0.001 RESID 43 (A): C 179.308 179.308 176.540 2.768 RESID 43 (A): CA 51.982 51.982 52.184 -0.203 RESID 43 (A): CB 18.294 18.294 19.757 -1.463 RESID 43 (A): H 9.465 9.465 7.431 2.034 RESID 44 (H): N 126.251 126.251 116.022 10.229 RESID 44 (H): HA 3.827 3.827 4.281 -0.454 RESID 44 (H): C 177.407 177.407 175.024 2.383 RESID 44 (H): CA 61.025 61.025 56.924 4.101 RESID 44 (H): CB 28.630 28.630 26.934 1.696 RESID 44 (H): H 9.407 9.407 7.869 1.538 RESID 45 (K): N 114.990 114.990 119.673 -4.683 RESID 45 (K): HA 3.883 3.883 4.295 -0.412 RESID 45 (K): C 178.284 178.284 177.426 0.858 RESID 45 (K): CA 59.249 59.249 58.715 0.534 RESID 45 (K): CB 31.834 31.834 33.021 -1.187 RESID 45 (K): H 8.960 8.960 8.140 0.820 RESID 46 (D): N 120.411 120.411 119.415 0.996 RESID 46 (D): HA 4.426 4.426 4.456 -0.030 RESID 46 (D): C 177.773 177.773 178.229 -0.456 RESID 46 (D): CA 57.016 57.016 57.289 -0.273 RESID 46 (D): CB 39.897 39.897 40.222 -0.325 RESID 46 (D): H 6.777 6.777 8.640 -1.863 RESID 47 (M): N 118.178 118.178 118.710 -0.532 RESID 47 (M): HA 3.879 3.879 4.395 -0.516 RESID 47 (M): C 179.499 179.499 177.673 1.826 RESID 47 (M): CA 56.052 56.052 59.011 -2.959 RESID 47 (M): CB 29.601 29.601 32.748 -3.147 RESID 47 (M): H 7.367 7.367 8.000 -0.633 RESID 48 (L): N 117.665 117.665 119.585 -1.920 RESID 48 (L): HA 3.847 3.847 3.928 -0.081 RESID 48 (L): C 179.843 179.843 178.287 1.556 RESID 48 (L): CA 57.580 57.580 57.797 -0.217 RESID 48 (L): CB 40.953 40.953 41.578 -0.625 RESID 48 (L): H 7.672 7.672 7.594 0.078 RESID 49 (K): N 119.326 119.326 118.379 0.947 RESID 49 (K): HA 4.127 4.127 3.580 0.547 RESID 49 (K): C 179.684 179.684 178.120 1.564 RESID 49 (K): CA 58.799 58.799 58.909 -0.110 RESID 49 (K): CB 31.453 31.453 31.846 -0.393 RESID 49 (K): H 7.420 7.420 7.578 -0.158 RESID 50 (A): N 122.022 122.022 122.235 -0.213 RESID 50 (A): HA 4.043 4.043 3.382 0.661 RESID 50 (A): C 178.818 178.818 178.570 0.248 RESID 50 (A): CA 55.169 55.169 54.453 0.716 RESID 50 (A): CB 17.300 17.300 17.355 -0.055 RESID 50 (A): H 7.551 7.551 7.367 0.184 RESID 51 (V): N 118.165 118.165 117.756 0.409 RESID 51 (V): HA 3.442 3.442 3.531 -0.089 RESID 51 (V): C 178.646 178.646 177.985 0.661 RESID 51 (V): CA 67.206 67.206 66.166 1.040 RESID 51 (V): CB 31.453 31.453 30.753 0.700 RESID 51 (V): H 7.226 7.226 7.303 -0.077 RESID 52 (D): N 122.298 122.298 120.282 2.016 RESID 52 (D): HA 4.371 4.371 4.295 0.076 RESID 52 (D): C 177.898 177.898 178.985 -1.087 RESID 52 (D): CA 57.571 57.571 57.020 0.551 RESID 52 (D): CB 40.386 40.386 40.068 0.318 RESID 52 (D): H 8.232 8.232 7.253 0.979 RESID 53 (F): N 121.541 121.541 119.831 1.710 RESID 53 (F): HA 4.321 4.321 4.373 -0.052 RESID 53 (F): C 177.224 177.224 178.186 -0.962 RESID 53 (F): CA 61.080 61.080 58.971 2.109 RESID 53 (F): CB 39.700 39.700 37.822 1.878 RESID 53 (F): H 8.240 8.240 7.452 0.788 RESID 54 (F): N 115.925 115.925 116.599 -0.674 RESID 54 (F): HA 3.655 3.655 4.257 -0.602 RESID 54 (F): C 178.269 178.269 177.425 0.844 RESID 54 (F): CA 64.200 64.200 59.746 4.454 RESID 54 (F): CB 38.578 38.578 37.955 0.623 RESID 54 (F): H 7.755 7.755 7.476 0.279 RESID 55 (K): N 120.251 120.251 117.997 2.254 RESID 55 (K): HA 4.426 4.426 4.064 0.362 RESID 55 (K): C 181.484 181.484 178.250 3.234 RESID 55 (K): CA 59.629 59.629 58.871 0.758 RESID 55 (K): CB 31.739 31.739 32.479 -0.740 RESID 55 (K): H 8.213 8.213 7.496 0.717 RESID 56 (E): N 120.146 120.146 117.677 2.469 RESID 56 (E): HA 3.993 3.993 4.163 -0.170 RESID 56 (E): C 178.085 178.085 177.568 0.517 RESID 56 (E): CA 58.788 58.788 58.400 0.388 RESID 56 (E): CB 28.596 28.596 30.222 -1.626 RESID 56 (E): H 7.850 7.850 7.860 -0.010 RESID 57 (K): N 115.940 115.940 119.217 -3.277 RESID 57 (K): HA 4.103 4.103 4.481 -0.379 RESID 57 (K): C 176.225 176.225 177.199 -0.974 RESID 57 (K): CA 54.572 54.572 55.106 -0.534 RESID 57 (K): CB 32.036 32.036 33.525 -1.489 RESID 57 (K): H 7.019 7.019 7.992 -0.973 RESID 58 (G): N 106.593 106.593 110.982 -4.389 RESID 58 (G): C 174.350 174.350 174.851 -0.501 RESID 58 (G): CA 45.500 45.500 46.339 -0.839 RESID 58 (G): H 7.883 7.883 8.564 -0.681 RESID 59 (H): N 117.962 117.962 117.699 0.263 RESID 59 (H): HA 4.867 4.867 3.781 1.086 RESID 59 (H): C 173.271 173.271 175.434 -2.163 RESID 59 (H): CA 54.778 54.778 57.884 -3.106 RESID 59 (H): CB 31.685 31.685 29.411 2.274 RESID 59 (H): H 8.218 8.218 7.931 0.287 RESID 60 (T): N 119.624 119.624 110.875 8.749 RESID 60 (T): HA 4.430 4.430 3.626 0.804 RESID 60 (T): C 171.430 171.430 173.631 -2.201 RESID 60 (T): CA 63.480 63.480 63.001 0.479 RESID 60 (T): CB 69.761 69.761 69.242 0.519 RESID 60 (T): H 8.780 8.780 7.844 0.936 RESID 61 (A): N 126.706 126.706 129.808 -3.102 RESID 61 (A): HA 5.246 5.246 4.120 1.126 RESID 61 (A): C 174.753 174.753 176.648 -1.895 RESID 61 (A): CA 49.772 49.772 52.971 -3.199 RESID 61 (A): CB 22.889 22.889 20.570 2.319 RESID 61 (A): H 7.795 7.795 8.463 -0.668 RESID 62 (Y): N 117.859 117.859 115.635 2.224 RESID 62 (Y): C 173.431 173.431 173.525 -0.094 RESID 62 (Y): CA 56.647 56.647 57.221 -0.574 RESID 62 (Y): CB 40.549 40.549 42.619 -2.070 RESID 62 (Y): H 8.711 8.711 7.853 0.858 RESID 63 (L): N 125.044 125.044 123.298 1.746 RESID 63 (L): HA 5.411 5.411 4.717 0.694 RESID 63 (L): C 175.319 175.319 174.931 0.388 RESID 63 (L): CA 53.230 53.230 54.233 -1.003 RESID 63 (L): CB 45.701 45.701 44.831 0.870 RESID 63 (L): H 8.746 8.746 8.512 0.234 RESID 64 (D): N 125.463 125.463 126.125 -0.662 RESID 64 (D): HA 5.199 5.199 5.021 0.178 RESID 64 (D): C 174.512 174.512 173.908 0.604 RESID 64 (D): CA 52.700 52.700 52.790 -0.090 RESID 64 (D): CB 43.954 43.954 44.587 -0.634 RESID 64 (D): H 9.293 9.293 9.216 0.077 RESID 65 (E): N 120.711 120.711 120.783 -0.072 RESID 65 (E): HA 5.067 5.067 4.497 0.570 RESID 65 (E): C 175.652 175.652 175.904 -0.252 RESID 65 (E): CA 55.643 55.643 55.527 0.116 RESID 65 (E): CB 30.455 30.455 31.488 -1.033 RESID 65 (E): H 8.715 8.715 8.556 0.159 RESID 66 (V): N 122.936 122.936 123.910 -0.974 RESID 66 (V): HA 4.430 4.430 4.288 0.142 RESID 66 (V): C 175.065 175.065 176.411 -1.346 RESID 66 (V): CA 60.991 60.991 61.931 -0.940 RESID 66 (V): CB 34.280 34.280 32.737 1.543 RESID 66 (V): H 9.156 9.156 8.661 0.495 RESID 67 (R): N 126.104 126.104 125.554 0.550 RESID 67 (R): HA 4.541 4.541 4.439 0.102 RESID 67 (R): C 176.708 176.708 176.677 0.031 RESID 67 (R): CA 56.080 56.080 55.053 1.027 RESID 67 (R): CB 30.908 30.908 29.049 1.859 RESID 67 (R): H 8.734 8.734 8.736 -0.002 RESID 68 (V): N 120.707 120.707 116.965 3.742 RESID 68 (V): HA 4.152 4.152 4.441 -0.289 RESID 68 (V): C 175.931 175.931 176.054 -0.123 RESID 68 (V): CA 62.776 62.776 62.150 0.626 RESID 68 (V): CB 32.489 32.489 30.719 1.770 RESID 68 (V): H 8.384 8.384 7.909 0.475 RESID 69 (S): N 116.156 116.156 117.157 -1.001 RESID 69 (S): HA 4.693 4.693 4.423 0.270 RESID 69 (S): C 174.544 174.544 175.786 -1.242 RESID 69 (S): CA 57.754 57.754 61.034 -3.280 RESID 69 (S): CB 64.831 64.831 63.133 1.698 RESID 69 (S): H 8.067 8.067 8.050 0.017 RESID 70 (T): N 110.753 110.753 113.219 -2.466 RESID 70 (T): HA 4.152 4.152 4.143 0.009 RESID 70 (T): C 174.865 174.865 175.696 -0.831 RESID 70 (T): CA 63.831 63.831 64.874 -1.043 RESID 70 (T): CB 68.956 68.956 68.918 0.038 RESID 70 (T): H 8.095 8.095 8.064 0.031 RESID 71 (D): N 121.817 121.817 121.048 0.769 RESID 71 (D): HA 4.590 4.590 4.605 -0.015 RESID 71 (D): C 176.746 176.746 176.797 -0.051 RESID 71 (D): CA 54.264 54.264 56.294 -2.030 RESID 71 (D): CB 41.425 41.425 40.703 0.722 RESID 71 (D): H 8.076 8.076 8.154 -0.078 RESID 72 (E): N 123.635 123.635 115.739 7.896 RESID 72 (E): HA 3.993 3.993 4.588 -0.595 RESID 72 (E): C 176.971 176.971 175.368 1.603 RESID 72 (E): CA 58.219 58.219 56.474 1.745 RESID 72 (E): CB 29.702 29.702 32.171 -2.469 RESID 72 (E): H 8.514 8.514 8.262 0.252 RESID 73 (K): N 117.857 117.857 118.238 -0.381 RESID 73 (K): HA 4.643 4.643 3.992 0.651 RESID 73 (K): C 176.508 176.508 174.398 2.110 RESID 73 (K): CA 57.080 57.080 57.368 -0.288 RESID 73 (K): CB 32.203 32.203 31.624 0.579 RESID 73 (K): H 8.423 8.423 7.756 0.667 RESID 74 (D): N 120.580 120.580 113.148 7.432 RESID 74 (D): HA 4.758 4.758 4.776 -0.018 RESID 74 (D): C 174.059 174.059 174.873 -0.814 RESID 74 (D): CA 53.279 53.279 52.788 0.492 RESID 74 (D): CB 40.578 40.578 40.869 -0.291 RESID 74 (D): H 7.918 7.918 8.364 -0.446 RESID 75 (F): N 118.513 118.513 120.010 -1.497 RESID 75 (F): HA 5.363 5.363 5.745 -0.382 RESID 75 (F): C 173.038 173.038 175.358 -2.320 RESID 75 (F): CA 55.522 55.522 57.204 -1.682 RESID 75 (F): CB 41.714 41.714 41.082 0.632 RESID 75 (F): H 7.397 7.397 7.944 -0.547 RESID 76 (L): N 116.773 116.773 123.883 -7.110 RESID 76 (L): HA 4.643 4.643 4.818 -0.175 RESID 76 (L): C 177.553 177.553 175.888 1.665 RESID 76 (L): CA 53.619 53.619 54.349 -0.730 RESID 76 (L): CB 45.701 45.701 43.566 2.135 RESID 76 (L): H 8.774 8.774 9.217 -0.443 RESID 77 (Y): N 118.377 118.377 124.862 -6.485 RESID 77 (Y): HA 5.415 5.415 4.735 0.680 RESID 77 (Y): C 175.479 175.479 173.325 2.154 RESID 77 (Y): CA 58.391 58.391 56.153 2.238 RESID 77 (Y): CB 41.100 41.100 40.377 0.723 RESID 77 (Y): H 8.589 8.589 9.109 -0.520 RESID 78 (E): N 123.875 123.875 128.752 -4.877 RESID 78 (E): HA 4.973 4.973 5.036 -0.063 RESID 78 (E): C 174.120 174.120 174.020 0.100 RESID 78 (E): CA 54.378 54.378 53.435 0.943 RESID 78 (E): CB 32.640 32.640 33.679 -1.039 RESID 78 (E): H 9.576 9.576 8.293 1.283 RESID 79 (L): N 128.661 128.661 120.343 8.318 RESID 79 (L): HA 5.289 5.289 4.779 0.510 RESID 79 (L): C 174.219 174.219 174.726 -0.507 RESID 79 (L): CA 53.149 53.149 53.171 -0.022 RESID 79 (L): CB 46.630 46.630 44.671 1.959 RESID 79 (L): H 9.139 9.139 8.651 0.488 RESID 80 (H): N 124.886 124.886 121.477 3.409 RESID 80 (H): HA 5.430 5.430 4.933 0.497 RESID 80 (H): C 173.346 173.346 175.214 -1.868 RESID 80 (H): CA 53.149 53.149 55.345 -2.196 RESID 80 (H): CB 30.768 30.768 31.608 -0.840 RESID 80 (H): H 8.897 8.897 9.198 -0.301 RESID 81 (I): N 125.173 125.173 124.637 0.536 RESID 81 (I): HA 4.290 4.290 3.911 0.379 RESID 81 (I): C 174.600 174.600 175.117 -0.517 RESID 81 (I): CA 60.500 60.500 62.608 -2.108 RESID 81 (I): CB 39.700 39.700 37.720 1.980 RESID 81 (I): H 8.909 8.909 8.333 0.576 N HA C CA CB H RESID 3 (M): -2.127 -0.326 -0.632 1.847 0.395 -0.375 RESID 4 (K): 7.568 1.077 1.601 -2.645 4.729 1.151 RESID 5 (L): 6.604 -0.784 -0.357 0.245 -0.539 1.025 RESID 6 (V): 0.116 -0.033 3.760 2.008 -2.405 0.328 RESID 7 (L): -2.255 -0.553 ----- 10.247 -11.143 0.992 RESID 8 (A): ----- ----- -0.952 -0.432 0.818 ----- RESID 9 (K): -0.954 -0.064 -1.694 -1.154 0.873 0.391 RESID 10 (N): -0.037 0.136 -0.512 -2.295 0.536 -0.447 RESID 11 (T): 4.409 -0.174 -1.082 -0.135 0.181 -0.036 RESID 12 (R): 0.412 -0.187 0.668 0.575 -0.580 0.149 RESID 13 (K): 1.456 -0.164 -0.051 0.045 1.651 0.080 RESID 14 (S): 0.057 0.022 -0.978 -0.898 0.019 -0.487 RESID 15 (D): 3.175 -0.096 0.520 0.421 1.123 0.017 RESID 16 (A): -0.138 -0.001 1.449 0.727 1.806 -0.089 RESID 17 (K): -0.236 -0.143 -0.664 0.178 -0.380 0.567 RESID 18 (S): -0.083 1.298 -1.255 -1.833 2.298 -0.809 RESID 19 (V): -0.408 -0.127 -3.467 -6.748 4.345 0.764 RESID 20 (E): 0.257 0.577 0.062 -5.142 1.987 0.013 RESID 21 (L): 4.883 -0.539 -0.254 0.817 -2.935 0.603 RESID 22 (E): -3.859 0.001 0.219 0.575 -0.587 1.173 RESID 23 (D): -1.733 0.156 0.341 0.739 -0.015 -1.508 RESID 24 (L): -1.389 0.156 0.213 -0.739 -0.210 -1.069 RESID 25 (Y): 0.134 1.417 0.394 1.170 -0.319 0.923 RESID 26 (H): 0.019 0.019 -1.133 -0.396 -2.055 0.503 RESID 27 (E): 0.701 0.281 0.242 0.970 0.687 -0.624 RESID 28 (F): 0.631 0.647 0.671 -0.496 0.129 0.359 RESID 29 (S): 0.203 0.362 -0.199 0.976 0.289 0.580 RESID 30 (E): -2.631 -0.007 0.830 0.004 -0.979 0.694 RESID 31 (D): -1.206 -0.001 2.124 1.020 -3.436 -0.700 RESID 32 (K): -6.685 -0.673 -0.289 0.437 -5.115 -1.211 RESID 33 (R): -4.346 -0.491 0.567 0.948 -3.309 -1.569 RESID 34 (S): -1.041 0.385 -0.383 1.311 -0.955 -0.306 RESID 35 (I): -0.496 0.199 -0.119 1.100 -0.759 -1.854 RESID 36 (F): -0.822 -0.937 -1.789 -0.052 3.090 -0.928 RESID 37 (Y): -8.053 0.453 1.825 0.135 -0.168 -1.240 RESID 38 (F): -11.617 0.341 1.811 2.237 3.246 0.871 RESID 39 (A): -7.381 -0.166 3.051 1.577 -3.469 -0.874 RESID 40 (P): ----- ----- -2.241 1.303 -1.271 ----- RESID 41 (T): -11.478 0.408 1.593 -3.868 -0.472 -1.814 RESID 42 (N): 1.291 0.057 -1.605 -1.041 4.011 -1.043 RESID 43 (A): 8.026 -0.001 2.768 -0.203 -1.463 2.034 RESID 44 (H): 10.229 -0.454 2.383 4.101 1.696 1.538 RESID 45 (K): -4.683 -0.412 0.858 0.534 -1.187 0.820 RESID 46 (D): 0.996 -0.030 -0.456 -0.273 -0.325 -1.863 RESID 47 (M): -0.532 -0.516 1.826 -2.959 -3.147 -0.633 RESID 48 (L): -1.920 -0.081 1.556 -0.217 -0.625 0.078 RESID 49 (K): 0.947 0.547 1.564 -0.110 -0.393 -0.158 RESID 50 (A): -0.213 0.661 0.248 0.716 -0.055 0.184 RESID 51 (V): 0.409 -0.089 0.661 1.040 0.700 -0.077 RESID 52 (D): 2.016 0.076 -1.087 0.551 0.318 0.979 RESID 53 (F): 1.710 -0.052 -0.962 2.109 1.878 0.788 RESID 54 (F): -0.674 -0.602 0.844 4.454 0.623 0.279 RESID 55 (K): 2.254 0.362 3.234 0.758 -0.740 0.717 RESID 56 (E): 2.469 -0.170 0.517 0.388 -1.626 -0.010 RESID 57 (K): -3.277 -0.379 -0.974 -0.534 -1.489 -0.973 RESID 58 (G): -4.389 ----- -0.501 -0.839 ----- -0.681 RESID 59 (H): 0.263 1.086 -2.163 -3.106 2.274 0.287 RESID 60 (T): 8.749 0.804 -2.201 0.479 0.519 0.936 RESID 61 (A): -3.102 1.126 -1.895 -3.199 2.319 -0.668 RESID 62 (Y): 2.224 ----- -0.094 -0.574 -2.070 0.858 RESID 63 (L): 1.746 0.694 0.388 -1.003 0.870 0.234 RESID 64 (D): -0.662 0.178 0.604 -0.090 -0.634 0.077 RESID 65 (E): -0.072 0.570 -0.252 0.116 -1.033 0.159 RESID 66 (V): -0.974 0.142 -1.346 -0.940 1.543 0.495 RESID 67 (R): 0.550 0.102 0.031 1.027 1.859 -0.002 RESID 68 (V): 3.742 -0.289 -0.123 0.626 1.770 0.475 RESID 69 (S): -1.001 0.270 -1.242 -3.280 1.698 0.017 RESID 70 (T): -2.466 0.009 -0.831 -1.043 0.038 0.031 RESID 71 (D): 0.769 -0.015 -0.051 -2.030 0.722 -0.078 RESID 72 (E): 7.896 -0.595 1.603 1.745 -2.469 0.252 RESID 73 (K): -0.381 0.651 2.110 -0.288 0.579 0.667 RESID 74 (D): 7.432 -0.018 -0.814 0.492 -0.291 -0.446 RESID 75 (F): -1.497 -0.382 -2.320 -1.682 0.632 -0.547 RESID 76 (L): -7.110 -0.175 1.665 -0.730 2.135 -0.443 RESID 77 (Y): -6.485 0.680 2.154 2.238 0.723 -0.520 RESID 78 (E): -4.877 -0.063 0.100 0.943 -1.039 1.283 RESID 79 (L): 8.318 0.510 -0.507 -0.022 1.959 0.488 RESID 80 (H): 3.409 0.497 -1.868 -2.196 -0.840 -0.301 RESID 81 (I): 0.536 0.379 -0.517 -2.108 1.980 0.576 DATA CS_STAT_INFO N RMS: 4.134 ppm Count: 78 Average Difference: 0.106 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 78 Average Difference: -0.103 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.414 ppm Count: 79 Average Difference: -0.083 +/- 1.421 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 80 Average Difference: 0.036 +/- 2.127 ppm DATA CS_STAT_INFO CB RMS: 2.215 ppm Count: 79 Average Difference: 0.043 +/- 2.229 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 78 Average Difference: -0.019 +/- 0.814 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 119.754 0.676 RESID 2 (H): HA 4.735 4.735 5.019 -0.284 RESID 2 (H): C 173.884 173.884 174.780 -0.896 RESID 2 (H): CA 55.052 55.052 55.856 -0.804 RESID 2 (H): CB 28.666 28.666 31.333 -2.667 RESID 2 (H): H 8.678 8.678 8.485 0.193 RESID 3 (M): N 122.377 122.377 121.605 0.772 RESID 3 (M): HA 4.207 4.207 4.637 -0.430 RESID 3 (M): C 174.584 174.584 176.571 -1.987 RESID 3 (M): CA 56.550 56.550 57.170 -0.620 RESID 3 (M): CB 33.426 33.426 33.775 -0.349 RESID 3 (M): H 8.240 8.240 8.818 -0.578 RESID 4 (K): N 123.568 123.568 119.999 3.569 RESID 4 (K): HA 4.839 4.839 4.629 0.210 RESID 4 (K): C 175.906 175.906 174.845 1.061 RESID 4 (K): CA 54.800 54.800 55.927 -1.127 RESID 4 (K): CB 34.900 34.900 32.953 1.947 RESID 4 (K): H 8.351 8.351 8.149 0.202 RESID 5 (L): N 123.568 123.568 120.086 3.482 RESID 5 (L): HA 4.839 4.839 5.734 -0.895 RESID 5 (L): C 175.900 175.900 176.050 -0.150 RESID 5 (L): CA 53.350 53.350 53.654 -0.304 RESID 5 (L): CB 45.900 45.900 45.813 0.087 RESID 5 (L): H 8.281 8.281 7.955 0.326 RESID 6 (V): N 121.564 121.564 120.663 0.901 RESID 6 (V): HA 4.426 4.426 4.468 -0.042 RESID 6 (V): C 178.200 178.200 174.384 3.816 RESID 6 (V): CA 63.200 63.200 60.284 2.916 RESID 6 (V): CB 33.200 33.200 35.730 -2.530 RESID 6 (V): H 9.276 9.276 9.166 0.110 RESID 7 (L): N 121.564 121.564 124.623 -3.059 RESID 7 (L): HA 4.426 4.426 5.056 -0.630 RESID 7 (L): CA 63.200 63.200 53.169 10.031 RESID 7 (L): CB 33.200 33.200 44.974 -11.774 RESID 7 (L): H 9.276 9.276 8.738 0.538 RESID 8 (A): C 177.040 177.040 178.482 -1.442 RESID 8 (A): CA 51.701 51.701 52.298 -0.597 RESID 8 (A): CB 20.864 20.864 20.178 0.686 RESID 9 (K): N 119.845 119.845 121.942 -2.097 RESID 9 (K): HA 4.128 4.128 4.032 0.096 RESID 9 (K): C 176.075 176.075 178.578 -2.503 RESID 9 (K): CA 56.761 56.761 59.202 -2.441 RESID 9 (K): CB 32.919 32.919 32.208 0.711 RESID 9 (K): H 8.545 8.545 8.387 0.158 RESID 10 (N): N 119.279 119.279 119.563 -0.284 RESID 10 (N): HA 4.645 4.645 4.563 0.082 RESID 10 (N): C 175.443 175.443 177.599 -2.156 RESID 10 (N): CA 53.657 53.657 55.905 -2.248 RESID 10 (N): CB 38.777 38.777 37.861 0.916 RESID 10 (N): H 8.592 8.592 8.707 -0.115 RESID 11 (T): N 111.876 111.876 113.385 -1.509 RESID 11 (T): HA 4.311 4.311 4.350 -0.039 RESID 11 (T): C 174.666 174.666 175.208 -0.542 RESID 11 (T): CA 62.044 62.044 64.743 -2.700 RESID 11 (T): CB 69.895 69.895 69.318 0.577 RESID 11 (T): H 8.058 8.058 8.216 -0.158 RESID 12 (R): N 121.152 121.152 120.970 0.182 RESID 12 (R): HA 4.262 4.262 4.428 -0.166 RESID 12 (R): C 176.714 176.714 176.174 0.540 RESID 12 (R): CA 56.822 56.822 55.977 0.845 RESID 12 (R): CB 30.702 30.702 31.362 -0.660 RESID 12 (R): H 8.291 8.291 8.010 0.281 RESID 13 (K): N 120.459 120.459 121.195 -0.736 RESID 13 (K): HA 3.896 3.896 4.087 -0.191 RESID 13 (K): C 176.682 176.682 177.445 -0.763 RESID 13 (K): CA 56.978 56.978 57.118 -0.140 RESID 13 (K): CB 32.498 32.498 32.214 0.284 RESID 13 (K): H 8.286 8.286 7.841 0.445 RESID 14 (S): N 114.568 114.568 118.180 -3.612 RESID 14 (S): HA 4.371 4.371 4.213 0.158 RESID 14 (S): C 173.990 173.990 175.087 -1.097 RESID 14 (S): CA 58.617 58.617 60.594 -1.977 RESID 14 (S): CB 63.933 63.933 63.282 0.651 RESID 14 (S): H 7.957 7.957 8.555 -0.598 RESID 15 (D): N 121.565 121.565 118.195 3.370 RESID 15 (D): HA 4.601 4.601 4.709 -0.108 RESID 15 (D): C 175.684 175.684 176.242 -0.558 RESID 15 (D): CA 54.149 54.149 54.241 -0.092 RESID 15 (D): CB 41.229 41.229 40.087 1.142 RESID 15 (D): H 8.166 8.166 8.273 -0.107 RESID 16 (A): N 124.173 124.173 123.203 0.970 RESID 16 (A): HA 4.371 4.371 4.405 -0.034 RESID 16 (A): C 177.184 177.184 176.650 0.534 RESID 16 (A): CA 52.337 52.337 51.323 1.014 RESID 16 (A): CB 19.359 19.359 18.708 0.651 RESID 16 (A): H 8.163 8.163 8.300 -0.137 RESID 17 (K): N 121.152 121.152 120.570 0.582 RESID 17 (K): HA 4.426 4.426 4.268 0.158 RESID 17 (K): C 175.488 175.488 176.512 -1.024 RESID 17 (K): CA 56.205 56.205 56.990 -0.785 RESID 17 (K): CB 34.296 34.296 32.915 1.381 RESID 17 (K): H 8.363 8.363 7.699 0.664 RESID 18 (S): N 116.448 116.448 115.606 0.842 RESID 18 (S): HA 5.355 5.355 4.137 1.218 RESID 18 (S): C 173.887 173.887 175.188 -1.301 RESID 18 (S): CA 57.248 57.248 59.230 -1.982 RESID 18 (S): CB 64.962 64.962 62.771 2.191 RESID 18 (S): H 8.206 8.206 8.890 -0.684 RESID 19 (V): N 117.867 117.867 119.599 -1.732 RESID 19 (V): HA 3.620 3.620 3.731 -0.111 RESID 19 (V): C 174.169 174.169 176.811 -2.642 RESID 19 (V): CA 59.546 59.546 66.398 -6.852 RESID 19 (V): CB 35.902 35.902 31.977 3.925 RESID 19 (V): H 9.086 9.086 7.548 1.538 RESID 20 (E): N 120.843 120.843 120.132 0.711 RESID 20 (E): HA 4.868 4.868 4.070 0.798 RESID 20 (E): C 178.747 178.747 178.449 0.298 RESID 20 (E): CA 54.552 54.552 59.557 -5.005 RESID 20 (E): CB 31.099 31.099 28.770 2.329 RESID 20 (E): H 8.841 8.841 8.697 0.144 RESID 21 (L): N 122.653 122.653 118.372 4.281 RESID 21 (L): HA 3.443 3.443 3.962 -0.519 RESID 21 (L): C 178.799 178.799 179.292 -0.493 RESID 21 (L): CA 58.707 58.707 57.991 0.716 RESID 21 (L): CB 38.571 38.571 41.610 -3.039 RESID 21 (L): H 8.744 8.744 7.765 0.979 RESID 22 (E): N 115.392 115.392 119.391 -3.999 RESID 22 (E): HA 3.989 3.989 4.096 -0.107 RESID 22 (E): C 179.328 179.328 179.559 -0.231 RESID 22 (E): CA 60.080 60.080 59.694 0.386 RESID 22 (E): CB 28.834 28.834 29.463 -0.629 RESID 22 (E): H 8.744 8.744 7.621 1.123 RESID 23 (D): N 118.597 118.597 121.279 -2.682 RESID 23 (D): HA 4.611 4.611 4.569 0.042 RESID 23 (D): C 179.139 179.139 178.768 0.371 RESID 23 (D): CA 57.519 57.519 57.231 0.288 RESID 23 (D): CB 40.442 40.442 40.497 -0.055 RESID 23 (D): H 7.098 7.098 8.647 -1.549 RESID 24 (L): N 119.869 119.869 120.691 -0.822 RESID 24 (L): HA 3.934 3.934 3.407 0.527 RESID 24 (L): C 179.045 179.045 178.638 0.407 RESID 24 (L): CA 57.549 57.549 58.193 -0.644 RESID 24 (L): CB 41.550 41.550 41.444 0.106 RESID 24 (L): H 7.576 7.576 8.377 -0.801 RESID 25 (Y): N 118.100 118.100 118.761 -0.661 RESID 25 (Y): HA 4.367 4.367 2.623 1.744 RESID 25 (Y): C 177.945 177.945 177.679 0.266 RESID 25 (Y): CA 62.606 62.606 61.536 1.070 RESID 25 (Y): CB 37.948 37.948 38.195 -0.247 RESID 25 (Y): H 8.320 8.320 7.280 1.040 RESID 26 (H): N 119.440 119.440 117.735 1.705 RESID 26 (H): HA 4.371 4.371 4.444 -0.073 RESID 26 (H): C 176.559 176.559 178.154 -1.595 RESID 26 (H): CA 59.519 59.519 59.720 -0.201 RESID 26 (H): CB 28.128 28.128 30.052 -1.924 RESID 26 (H): H 8.383 8.383 8.507 -0.124 RESID 27 (E): N 119.915 119.915 121.607 -1.692 RESID 27 (E): HA 4.258 4.258 4.070 0.188 RESID 27 (E): C 179.163 179.163 178.525 0.638 RESID 27 (E): CA 60.075 60.075 59.454 0.621 RESID 27 (E): CB 29.535 29.535 29.699 -0.164 RESID 27 (E): H 8.288 8.288 8.886 -0.598 RESID 28 (F): N 120.500 120.500 119.624 0.876 RESID 28 (F): HA 4.972 4.972 4.236 0.736 RESID 28 (F): C 177.386 177.386 176.334 1.052 RESID 28 (F): CA 60.401 60.401 60.821 -0.420 RESID 28 (F): CB 39.568 39.568 39.357 0.211 RESID 28 (F): H 8.568 8.568 8.050 0.518 RESID 29 (S): N 114.306 114.306 114.066 0.240 RESID 29 (S): HA 4.288 4.288 4.327 -0.039 RESID 29 (S): C 175.656 175.656 176.504 -0.848 RESID 29 (S): CA 61.058 61.058 60.232 0.826 RESID 29 (S): CB 63.555 63.555 63.644 -0.089 RESID 29 (S): H 8.479 8.479 7.905 0.574 RESID 30 (E): N 118.322 118.322 120.982 -2.660 RESID 30 (E): HA 4.092 4.092 4.247 -0.155 RESID 30 (E): C 177.312 177.312 176.791 0.521 RESID 30 (E): CA 57.580 57.580 58.062 -0.482 RESID 30 (E): CB 29.577 29.577 30.619 -1.042 RESID 30 (E): H 8.428 8.428 8.147 0.281 RESID 31 (D): N 115.630 115.630 115.343 0.287 RESID 31 (D): HA 4.810 4.810 4.785 0.025 RESID 31 (D): C 175.723 175.723 173.853 1.870 RESID 31 (D): CA 53.974 53.974 52.733 1.240 RESID 31 (D): CB 40.818 40.818 43.281 -2.463 RESID 31 (D): H 7.303 7.303 8.131 -0.828 RESID 32 (K): N 114.357 114.357 119.365 -5.008 RESID 32 (K): HA 3.827 3.827 4.337 -0.510 RESID 32 (K): C 175.716 175.716 175.950 -0.234 RESID 32 (K): CA 56.162 56.162 55.657 0.505 RESID 32 (K): CB 28.381 28.381 33.145 -4.764 RESID 32 (K): H 7.148 7.148 8.220 -1.072 RESID 33 (R): N 120.929 120.929 123.200 -2.271 RESID 33 (R): HA 4.201 4.201 4.727 -0.526 RESID 33 (R): C 173.982 173.982 174.062 -0.080 RESID 33 (R): CA 56.194 56.194 54.864 1.330 RESID 33 (R): CB 30.642 30.642 32.846 -2.204 RESID 33 (R): H 7.388 7.388 8.782 -1.394 RESID 34 (S): N 115.867 115.867 114.129 1.738 RESID 34 (S): HA 5.355 5.355 4.684 0.671 RESID 34 (S): C 172.754 172.754 172.339 0.415 RESID 34 (S): CA 58.236 58.236 56.906 1.330 RESID 34 (S): CB 65.212 65.212 66.302 -1.090 RESID 34 (S): H 8.173 8.173 8.200 -0.027 RESID 35 (I): N 119.621 119.621 113.324 6.297 RESID 35 (I): HA 4.863 4.863 5.042 -0.179 RESID 35 (I): C 174.069 174.069 173.568 0.501 RESID 35 (I): CA 59.956 59.956 58.995 0.961 RESID 35 (I): CB 40.655 40.655 41.725 -1.070 RESID 35 (I): H 6.779 6.779 8.490 -1.711 RESID 36 (F): N 124.305 124.305 120.750 3.555 RESID 36 (F): HA 4.453 4.453 5.708 -1.255 RESID 36 (F): C 173.204 173.204 174.987 -1.783 RESID 36 (F): CA 56.416 56.416 56.391 0.026 RESID 36 (F): CB 44.817 44.817 42.150 2.667 RESID 36 (F): H 8.411 8.411 9.265 -0.854 RESID 37 (Y): N 118.743 118.743 126.818 -8.075 RESID 37 (Y): HA 5.570 5.570 5.186 0.384 RESID 37 (Y): C 175.455 175.455 173.863 1.592 RESID 37 (Y): CA 56.518 56.518 54.845 1.673 RESID 37 (Y): CB 40.991 40.991 40.550 0.441 RESID 37 (Y): H 8.353 8.353 9.475 -1.122 RESID 38 (F): N 119.236 119.236 130.689 -11.453 RESID 38 (F): HA 5.160 5.160 4.200 0.960 RESID 38 (F): C 174.650 174.650 172.740 1.910 RESID 38 (F): CA 56.842 56.842 55.267 1.575 RESID 38 (F): CB 42.619 42.619 38.578 4.041 RESID 38 (F): H 9.756 9.756 9.169 0.587 RESID 39 (A): N 122.516 122.516 129.755 -7.239 RESID 39 (A): HA 4.540 4.540 4.559 -0.019 RESID 39 (A): C 177.042 177.042 174.110 2.932 RESID 39 (A): CA 50.843 50.843 48.552 2.291 RESID 39 (A): CB 18.578 18.578 21.354 -2.776 RESID 39 (A): H 7.738 7.738 8.088 -0.350 RESID 40 (P): C 175.411 175.411 177.196 -1.785 RESID 40 (P): CA 64.288 64.288 62.468 1.820 RESID 40 (P): CB 31.104 31.104 32.716 -1.612 RESID 41 (T): N 105.878 105.878 116.575 -10.697 RESID 41 (T): HA 4.190 4.190 3.829 0.361 RESID 41 (T): C 176.400 176.400 175.531 0.869 RESID 41 (T): CA 61.937 61.937 65.286 -3.349 RESID 41 (T): CB 68.331 68.331 68.388 -0.057 RESID 41 (T): H 6.715 6.715 8.213 -1.498 RESID 42 (N): N 118.863 118.863 118.674 0.189 RESID 42 (N): HA 4.535 4.535 4.406 0.129 RESID 42 (N): C 173.764 173.764 175.780 -2.016 RESID 42 (N): CA 54.176 54.176 55.716 -1.540 RESID 42 (N): CB 41.715 41.715 37.615 4.099 RESID 42 (N): H 7.153 7.153 8.397 -1.244 RESID 43 (A): N 126.174 126.174 118.501 7.673 RESID 43 (A): HA 4.425 4.425 4.394 0.031 RESID 43 (A): C 179.308 179.308 176.732 2.576 RESID 43 (A): CA 51.982 51.982 51.816 0.166 RESID 43 (A): CB 18.294 18.294 19.701 -1.407 RESID 43 (A): H 9.465 9.465 7.815 1.650 RESID 44 (H): N 126.251 126.251 116.110 10.141 RESID 44 (H): HA 3.827 3.827 4.218 -0.392 RESID 44 (H): C 177.407 177.407 174.935 2.472 RESID 44 (H): CA 61.025 61.025 56.847 4.178 RESID 44 (H): CB 28.630 28.630 27.136 1.494 RESID 44 (H): H 9.407 9.407 7.621 1.786 RESID 45 (K): N 114.990 114.990 120.062 -5.072 RESID 45 (K): HA 3.883 3.883 4.057 -0.174 RESID 45 (K): C 178.284 178.284 177.215 1.069 RESID 45 (K): CA 59.249 59.249 58.322 0.927 RESID 45 (K): CB 31.834 31.834 32.702 -0.868 RESID 45 (K): H 8.960 8.960 7.896 1.064 RESID 46 (D): N 120.411 120.411 119.371 1.040 RESID 46 (D): HA 4.426 4.426 4.409 0.017 RESID 46 (D): C 177.773 177.773 178.366 -0.593 RESID 46 (D): CA 57.016 57.016 57.665 -0.649 RESID 46 (D): CB 39.897 39.897 39.831 0.066 RESID 46 (D): H 6.777 6.777 8.306 -1.529 RESID 47 (M): N 118.178 118.178 119.534 -1.356 RESID 47 (M): HA 3.879 3.879 4.025 -0.146 RESID 47 (M): C 179.499 179.499 177.740 1.759 RESID 47 (M): CA 56.052 56.052 59.215 -3.163 RESID 47 (M): CB 29.601 29.601 32.522 -2.921 RESID 47 (M): H 7.367 7.367 7.920 -0.553 RESID 48 (L): N 117.665 117.665 118.638 -0.973 RESID 48 (L): HA 3.847 3.847 3.824 0.023 RESID 48 (L): C 179.843 179.843 178.719 1.124 RESID 48 (L): CA 57.580 57.580 57.362 0.218 RESID 48 (L): CB 40.953 40.953 41.435 -0.482 RESID 48 (L): H 7.672 7.672 7.491 0.181 RESID 49 (K): N 119.326 119.326 118.306 1.020 RESID 49 (K): HA 4.127 4.127 3.495 0.632 RESID 49 (K): C 179.684 179.684 178.310 1.374 RESID 49 (K): CA 58.799 58.799 59.017 -0.218 RESID 49 (K): CB 31.453 31.453 31.621 -0.168 RESID 49 (K): H 7.420 7.420 7.526 -0.106 RESID 50 (A): N 122.022 122.022 122.830 -0.808 RESID 50 (A): HA 4.043 4.043 3.462 0.581 RESID 50 (A): C 178.818 178.818 179.016 -0.198 RESID 50 (A): CA 55.169 55.169 54.753 0.416 RESID 50 (A): CB 17.300 17.300 17.650 -0.350 RESID 50 (A): H 7.551 7.551 8.030 -0.479 RESID 51 (V): N 118.165 118.165 118.289 -0.124 RESID 51 (V): HA 3.442 3.442 3.531 -0.089 RESID 51 (V): C 178.646 178.646 178.246 0.400 RESID 51 (V): CA 67.206 67.206 66.537 0.669 RESID 51 (V): CB 31.453 31.453 30.816 0.637 RESID 51 (V): H 7.226 7.226 7.508 -0.282 RESID 52 (D): N 122.298 122.298 120.126 2.172 RESID 52 (D): HA 4.371 4.371 4.477 -0.106 RESID 52 (D): C 177.898 177.898 179.181 -1.283 RESID 52 (D): CA 57.571 57.571 57.121 0.450 RESID 52 (D): CB 40.386 40.386 40.461 -0.075 RESID 52 (D): H 8.232 8.232 7.359 0.873 RESID 53 (F): N 121.541 121.541 120.472 1.069 RESID 53 (F): HA 4.321 4.321 4.293 0.028 RESID 53 (F): C 177.224 177.224 178.193 -0.969 RESID 53 (F): CA 61.080 61.080 58.412 2.668 RESID 53 (F): CB 39.700 39.700 37.821 1.879 RESID 53 (F): H 8.240 8.240 8.369 -0.129 RESID 54 (F): N 115.925 115.925 117.442 -1.517 RESID 54 (F): HA 3.655 3.655 4.241 -0.586 RESID 54 (F): C 178.269 178.269 177.610 0.659 RESID 54 (F): CA 64.200 64.200 59.759 4.441 RESID 54 (F): CB 38.578 38.578 37.984 0.594 RESID 54 (F): H 7.755 7.755 8.382 -0.627 RESID 55 (K): N 120.251 120.251 118.283 1.968 RESID 55 (K): HA 4.426 4.426 4.090 0.336 RESID 55 (K): C 181.484 181.484 178.456 3.028 RESID 55 (K): CA 59.629 59.629 58.981 0.648 RESID 55 (K): CB 31.739 31.739 32.498 -0.759 RESID 55 (K): H 8.213 8.213 7.458 0.755 RESID 56 (E): N 120.146 120.146 117.493 2.653 RESID 56 (E): HA 3.993 3.993 4.145 -0.152 RESID 56 (E): C 178.085 178.085 177.568 0.517 RESID 56 (E): CA 58.788 58.788 58.311 0.477 RESID 56 (E): CB 28.596 28.596 30.055 -1.459 RESID 56 (E): H 7.850 7.850 8.168 -0.318 RESID 57 (K): N 115.940 115.940 119.284 -3.344 RESID 57 (K): HA 4.103 4.103 4.473 -0.370 RESID 57 (K): C 176.225 176.225 177.115 -0.890 RESID 57 (K): CA 54.572 54.572 55.166 -0.595 RESID 57 (K): CB 32.036 32.036 33.505 -1.469 RESID 57 (K): H 7.019 7.019 7.709 -0.690 RESID 58 (G): N 106.593 106.593 110.877 -4.284 RESID 58 (G): C 174.350 174.350 174.865 -0.515 RESID 58 (G): CA 45.500 45.500 45.780 -0.280 RESID 58 (G): H 7.883 7.883 8.575 -0.692 RESID 59 (H): N 117.962 117.962 117.828 0.134 RESID 59 (H): HA 4.867 4.867 4.074 0.793 RESID 59 (H): C 173.271 173.271 175.618 -2.347 RESID 59 (H): CA 54.778 54.778 57.757 -2.979 RESID 59 (H): CB 31.685 31.685 29.682 2.003 RESID 59 (H): H 8.218 8.218 7.884 0.334 RESID 60 (T): N 119.624 119.624 111.885 7.739 RESID 60 (T): HA 4.430 4.430 4.248 0.182 RESID 60 (T): C 171.430 171.430 173.905 -2.475 RESID 60 (T): CA 63.480 63.480 62.439 1.041 RESID 60 (T): CB 69.761 69.761 69.797 -0.036 RESID 60 (T): H 8.780 8.780 7.790 0.990 RESID 61 (A): N 126.706 126.706 128.950 -2.244 RESID 61 (A): HA 5.246 5.246 4.400 0.846 RESID 61 (A): C 174.753 174.753 176.757 -2.004 RESID 61 (A): CA 49.772 49.772 53.104 -3.332 RESID 61 (A): CB 22.889 22.889 20.599 2.290 RESID 61 (A): H 7.795 7.795 8.636 -0.841 RESID 62 (Y): N 117.859 117.859 119.245 -1.386 RESID 62 (Y): C 173.431 173.431 172.917 0.514 RESID 62 (Y): CA 56.647 56.647 57.214 -0.567 RESID 62 (Y): CB 40.549 40.549 41.316 -0.767 RESID 62 (Y): H 8.711 8.711 7.890 0.821 RESID 63 (L): N 125.044 125.044 129.482 -4.438 RESID 63 (L): HA 5.411 5.411 4.959 0.452 RESID 63 (L): C 175.319 175.319 174.568 0.751 RESID 63 (L): CA 53.230 53.230 53.349 -0.119 RESID 63 (L): CB 45.701 45.701 44.611 1.091 RESID 63 (L): H 8.746 8.746 8.185 0.561 RESID 64 (D): N 125.463 125.463 124.082 1.381 RESID 64 (D): HA 5.199 5.199 4.857 0.342 RESID 64 (D): C 174.512 174.512 174.251 0.261 RESID 64 (D): CA 52.700 52.700 51.812 0.888 RESID 64 (D): CB 43.954 43.954 44.056 -0.102 RESID 64 (D): H 9.293 9.293 8.811 0.482 RESID 65 (E): N 120.711 120.711 119.304 1.407 RESID 65 (E): HA 5.067 5.067 4.458 0.609 RESID 65 (E): C 175.652 175.652 176.411 -0.759 RESID 65 (E): CA 55.643 55.643 56.471 -0.828 RESID 65 (E): CB 30.455 30.455 31.142 -0.687 RESID 65 (E): H 8.715 8.715 8.502 0.213 RESID 66 (V): N 122.936 122.936 117.364 5.572 RESID 66 (V): HA 4.430 4.430 4.409 0.021 RESID 66 (V): C 175.065 175.065 176.419 -1.354 RESID 66 (V): CA 60.991 60.991 60.763 0.229 RESID 66 (V): CB 34.280 34.280 32.685 1.595 RESID 66 (V): H 9.156 9.156 8.581 0.575 RESID 67 (R): N 126.104 126.104 121.067 5.037 RESID 67 (R): HA 4.541 4.541 4.106 0.435 RESID 67 (R): C 176.708 176.708 178.049 -1.341 RESID 67 (R): CA 56.080 56.080 59.247 -3.167 RESID 67 (R): CB 30.908 30.908 29.817 1.091 RESID 67 (R): H 8.734 8.734 8.762 -0.028 RESID 68 (V): N 120.707 120.707 114.700 6.007 RESID 68 (V): HA 4.152 4.152 4.012 0.140 RESID 68 (V): C 175.931 175.931 176.552 -0.621 RESID 68 (V): CA 62.776 62.776 64.290 -1.514 RESID 68 (V): CB 32.489 32.489 30.734 1.755 RESID 68 (V): H 8.384 8.384 8.156 0.228 RESID 69 (S): N 116.156 116.156 118.065 -1.909 RESID 69 (S): HA 4.693 4.693 4.213 0.480 RESID 69 (S): C 174.544 174.544 176.602 -2.058 RESID 69 (S): CA 57.754 57.754 62.323 -4.569 RESID 69 (S): CB 64.831 64.831 63.227 1.605 RESID 69 (S): H 8.067 8.067 7.715 0.352 RESID 70 (T): N 110.753 110.753 114.113 -3.360 RESID 70 (T): HA 4.152 4.152 4.089 0.063 RESID 70 (T): C 174.865 174.865 175.900 -1.035 RESID 70 (T): CA 63.831 63.831 65.438 -1.607 RESID 70 (T): CB 68.956 68.956 68.805 0.151 RESID 70 (T): H 8.095 8.095 7.742 0.353 RESID 71 (D): N 121.817 121.817 121.964 -0.147 RESID 71 (D): HA 4.590 4.590 4.612 -0.022 RESID 71 (D): C 176.746 176.746 177.594 -0.848 RESID 71 (D): CA 54.264 54.264 56.443 -2.179 RESID 71 (D): CB 41.425 41.425 40.908 0.517 RESID 71 (D): H 8.076 8.076 8.199 -0.123 RESID 72 (E): N 123.635 123.635 116.126 7.509 RESID 72 (E): HA 3.993 3.993 4.522 -0.529 RESID 72 (E): C 176.971 176.971 175.521 1.450 RESID 72 (E): CA 58.219 58.219 56.328 1.891 RESID 72 (E): CB 29.702 29.702 31.703 -2.001 RESID 72 (E): H 8.514 8.514 8.027 0.487 RESID 73 (K): N 117.857 117.857 118.552 -0.695 RESID 73 (K): HA 4.643 4.643 3.930 0.713 RESID 73 (K): C 176.508 176.508 175.598 0.910 RESID 73 (K): CA 57.080 57.080 57.300 -0.220 RESID 73 (K): CB 32.203 32.203 30.761 1.442 RESID 73 (K): H 8.423 8.423 8.294 0.129 RESID 74 (D): N 120.580 120.580 117.145 3.435 RESID 74 (D): HA 4.758 4.758 4.171 0.587 RESID 74 (D): C 174.059 174.059 175.806 -1.747 RESID 74 (D): CA 53.279 53.279 56.181 -2.902 RESID 74 (D): CB 40.578 40.578 41.560 -0.982 RESID 74 (D): H 7.918 7.918 8.413 -0.495 RESID 75 (F): N 118.513 118.513 117.880 0.633 RESID 75 (F): HA 5.363 5.363 5.516 -0.153 RESID 75 (F): C 173.038 173.038 174.958 -1.920 RESID 75 (F): CA 55.522 55.522 57.186 -1.664 RESID 75 (F): CB 41.714 41.714 41.825 -0.111 RESID 75 (F): H 7.397 7.397 7.731 -0.334 RESID 76 (L): N 116.773 116.773 123.498 -6.725 RESID 76 (L): HA 4.643 4.643 4.903 -0.260 RESID 76 (L): C 177.553 177.553 175.645 1.908 RESID 76 (L): CA 53.619 53.619 53.980 -0.361 RESID 76 (L): CB 45.701 45.701 44.284 1.417 RESID 76 (L): H 8.774 8.774 9.245 -0.471 RESID 77 (Y): N 118.377 118.377 125.700 -7.323 RESID 77 (Y): HA 5.415 5.415 4.535 0.880 RESID 77 (Y): C 175.479 175.479 173.300 2.179 RESID 77 (Y): CA 58.391 58.391 55.168 3.223 RESID 77 (Y): CB 41.100 41.100 39.033 2.067 RESID 77 (Y): H 8.589 8.589 9.146 -0.557 RESID 78 (E): N 123.875 123.875 129.707 -5.832 RESID 78 (E): HA 4.973 4.973 4.979 -0.006 RESID 78 (E): C 174.120 174.120 173.790 0.330 RESID 78 (E): CA 54.378 54.378 53.928 0.450 RESID 78 (E): CB 32.640 32.640 33.549 -0.909 RESID 78 (E): H 9.576 9.576 8.824 0.752 RESID 79 (L): N 128.661 128.661 126.799 1.862 RESID 79 (L): HA 5.289 5.289 4.341 0.948 RESID 79 (L): C 174.219 174.219 175.207 -0.988 RESID 79 (L): CA 53.149 53.149 53.913 -0.765 RESID 79 (L): CB 46.630 46.630 44.036 2.594 RESID 79 (L): H 9.139 9.139 8.973 0.166 RESID 80 (H): N 124.886 124.886 122.464 2.422 RESID 80 (H): HA 5.430 5.430 4.801 0.629 RESID 80 (H): C 173.346 173.346 176.218 -2.872 RESID 80 (H): CA 53.149 53.149 54.930 -1.781 RESID 80 (H): CB 30.768 30.768 31.148 -0.380 RESID 80 (H): H 8.897 8.897 8.680 0.217 RESID 81 (I): N 125.173 125.173 121.861 3.312 RESID 81 (I): HA 4.290 4.290 3.597 0.693 RESID 81 (I): C 174.600 174.600 175.679 -1.079 RESID 81 (I): CA 60.500 60.500 65.143 -4.643 RESID 81 (I): CB 39.700 39.700 37.196 2.504 RESID 81 (I): H 8.909 8.909 8.499 0.410 N HA C CA CB H RESID 3 (M): 0.772 -0.430 -1.987 -0.620 -0.349 -0.578 RESID 4 (K): 3.569 0.210 1.061 -1.127 1.947 0.202 RESID 5 (L): 3.482 -0.895 -0.150 -0.304 0.087 0.326 RESID 6 (V): 0.901 -0.042 3.816 2.916 -2.530 0.110 RESID 7 (L): -3.059 -0.630 ----- 10.031 -11.774 0.538 RESID 8 (A): ----- ----- -1.442 -0.597 0.686 ----- RESID 9 (K): -2.097 0.096 -2.503 -2.441 0.711 0.158 RESID 10 (N): -0.284 0.082 -2.156 -2.248 0.916 -0.115 RESID 11 (T): -1.509 -0.039 -0.542 -2.700 0.577 -0.158 RESID 12 (R): 0.182 -0.166 0.540 0.845 -0.660 0.281 RESID 13 (K): -0.736 -0.191 -0.763 -0.140 0.284 0.445 RESID 14 (S): -3.612 0.158 -1.097 -1.977 0.651 -0.598 RESID 15 (D): 3.370 -0.108 -0.558 -0.092 1.142 -0.107 RESID 16 (A): 0.970 -0.034 0.534 1.014 0.651 -0.137 RESID 17 (K): 0.582 0.158 -1.024 -0.785 1.381 0.664 RESID 18 (S): 0.842 1.218 -1.301 -1.982 2.191 -0.684 RESID 19 (V): -1.732 -0.111 -2.642 -6.852 3.925 1.538 RESID 20 (E): 0.711 0.798 0.298 -5.005 2.329 0.144 RESID 21 (L): 4.281 -0.519 -0.493 0.716 -3.039 0.979 RESID 22 (E): -3.999 -0.107 -0.231 0.386 -0.629 1.123 RESID 23 (D): -2.682 0.042 0.371 0.288 -0.055 -1.549 RESID 24 (L): -0.822 0.527 0.407 -0.644 0.106 -0.801 RESID 25 (Y): -0.661 1.744 0.266 1.070 -0.247 1.040 RESID 26 (H): 1.705 -0.073 -1.595 -0.201 -1.924 -0.124 RESID 27 (E): -1.692 0.188 0.638 0.621 -0.164 -0.598 RESID 28 (F): 0.876 0.736 1.052 -0.420 0.211 0.518 RESID 29 (S): 0.240 -0.039 -0.848 0.826 -0.089 0.574 RESID 30 (E): -2.660 -0.155 0.521 -0.482 -1.042 0.281 RESID 31 (D): 0.287 0.025 1.870 1.240 -2.463 -0.828 RESID 32 (K): -5.008 -0.510 -0.234 0.505 -4.764 -1.072 RESID 33 (R): -2.271 -0.526 -0.080 1.330 -2.204 -1.394 RESID 34 (S): 1.738 0.671 0.415 1.330 -1.090 -0.027 RESID 35 (I): 6.297 -0.179 0.501 0.961 -1.070 -1.711 RESID 36 (F): 3.555 -1.255 -1.783 0.026 2.667 -0.854 RESID 37 (Y): -8.075 0.384 1.592 1.673 0.441 -1.122 RESID 38 (F): -11.453 0.960 1.910 1.575 4.041 0.587 RESID 39 (A): -7.239 -0.019 2.932 2.291 -2.776 -0.350 RESID 40 (P): ----- ----- -1.785 1.820 -1.612 ----- RESID 41 (T): -10.697 0.361 0.869 -3.349 -0.057 -1.498 RESID 42 (N): 0.189 0.129 -2.016 -1.540 4.099 -1.244 RESID 43 (A): 7.673 0.031 2.576 0.166 -1.407 1.650 RESID 44 (H): 10.141 -0.392 2.472 4.178 1.494 1.786 RESID 45 (K): -5.072 -0.174 1.069 0.927 -0.868 1.064 RESID 46 (D): 1.040 0.017 -0.593 -0.649 0.066 -1.529 RESID 47 (M): -1.356 -0.146 1.759 -3.163 -2.921 -0.553 RESID 48 (L): -0.973 0.023 1.124 0.218 -0.482 0.181 RESID 49 (K): 1.020 0.632 1.374 -0.218 -0.168 -0.106 RESID 50 (A): -0.808 0.581 -0.198 0.416 -0.350 -0.479 RESID 51 (V): -0.124 -0.089 0.400 0.669 0.637 -0.282 RESID 52 (D): 2.172 -0.106 -1.283 0.450 -0.075 0.873 RESID 53 (F): 1.069 0.028 -0.969 2.668 1.879 -0.129 RESID 54 (F): -1.517 -0.586 0.659 4.441 0.594 -0.627 RESID 55 (K): 1.968 0.336 3.028 0.648 -0.759 0.755 RESID 56 (E): 2.653 -0.152 0.517 0.477 -1.459 -0.318 RESID 57 (K): -3.344 -0.370 -0.890 -0.595 -1.469 -0.690 RESID 58 (G): -4.284 ----- -0.515 -0.280 ----- -0.692 RESID 59 (H): 0.134 0.793 -2.347 -2.979 2.003 0.334 RESID 60 (T): 7.739 0.182 -2.475 1.041 -0.036 0.990 RESID 61 (A): -2.244 0.846 -2.004 -3.332 2.290 -0.841 RESID 62 (Y): -1.386 ----- 0.514 -0.567 -0.767 0.821 RESID 63 (L): -4.438 0.452 0.751 -0.119 1.091 0.561 RESID 64 (D): 1.381 0.342 0.261 0.888 -0.102 0.482 RESID 65 (E): 1.407 0.609 -0.759 -0.828 -0.687 0.213 RESID 66 (V): 5.572 0.021 -1.354 0.229 1.595 0.575 RESID 67 (R): 5.037 0.435 -1.341 -3.167 1.091 -0.028 RESID 68 (V): 6.007 0.140 -0.621 -1.514 1.755 0.228 RESID 69 (S): -1.909 0.480 -2.058 -4.569 1.605 0.352 RESID 70 (T): -3.360 0.063 -1.035 -1.607 0.151 0.353 RESID 71 (D): -0.147 -0.022 -0.848 -2.179 0.517 -0.123 RESID 72 (E): 7.509 -0.529 1.450 1.891 -2.001 0.487 RESID 73 (K): -0.695 0.713 0.910 -0.220 1.442 0.129 RESID 74 (D): 3.435 0.587 -1.747 -2.902 -0.982 -0.495 RESID 75 (F): 0.633 -0.153 -1.920 -1.664 -0.111 -0.334 RESID 76 (L): -6.725 -0.260 1.908 -0.361 1.417 -0.471 RESID 77 (Y): -7.323 0.880 2.179 3.223 2.067 -0.557 RESID 78 (E): -5.832 -0.006 0.330 0.450 -0.909 0.752 RESID 79 (L): 1.862 0.948 -0.988 -0.765 2.594 0.166 RESID 80 (H): 2.422 0.629 -2.872 -1.781 -0.380 0.217 RESID 81 (I): 3.312 0.693 -1.079 -4.643 2.504 0.410 DATA CS_STAT_INFO N RMS: 3.988 ppm Count: 78 Average Difference: 0.159 +/- 4.010 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 78 Average Difference: -0.125 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 79 Average Difference: 0.141 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 2.296 ppm Count: 80 Average Difference: 0.225 +/- 2.300 ppm DATA CS_STAT_INFO CB RMS: 2.138 ppm Count: 79 Average Difference: 0.016 +/- 2.152 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 78 Average Difference: 0.009 +/- 0.753 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 123.398 -2.968 RESID 2 (H): HA 4.735 4.735 4.684 0.051 RESID 2 (H): C 173.884 173.884 174.708 -0.824 RESID 2 (H): CA 55.052 55.052 56.551 -1.500 RESID 2 (H): CB 28.666 28.666 28.423 0.243 RESID 2 (H): H 8.678 8.678 8.649 0.029 RESID 3 (M): N 122.377 122.377 118.361 4.016 RESID 3 (M): HA 4.207 4.207 4.796 -0.589 RESID 3 (M): C 174.584 174.584 175.638 -1.054 RESID 3 (M): CA 56.550 56.550 55.256 1.294 RESID 3 (M): CB 33.426 33.426 33.215 0.211 RESID 3 (M): H 8.240 8.240 7.863 0.377 RESID 4 (K): N 123.568 123.568 117.407 6.161 RESID 4 (K): HA 4.839 4.839 4.019 0.820 RESID 4 (K): C 175.906 175.906 174.866 1.040 RESID 4 (K): CA 54.800 54.800 56.979 -2.179 RESID 4 (K): CB 34.900 34.900 30.285 4.615 RESID 4 (K): H 8.351 8.351 8.432 -0.081 RESID 5 (L): N 123.568 123.568 113.110 10.458 RESID 5 (L): HA 4.839 4.839 5.908 -1.069 RESID 5 (L): C 175.900 175.900 175.985 -0.085 RESID 5 (L): CA 53.350 53.350 52.851 0.499 RESID 5 (L): CB 45.900 45.900 45.091 0.809 RESID 5 (L): H 8.281 8.281 7.565 0.716 RESID 6 (V): N 121.564 121.564 120.795 0.769 RESID 6 (V): HA 4.426 4.426 4.270 0.156 RESID 6 (V): C 178.200 178.200 175.139 3.061 RESID 6 (V): CA 63.200 63.200 60.686 2.514 RESID 6 (V): CB 33.200 33.200 33.525 -0.325 RESID 6 (V): H 9.276 9.276 8.937 0.339 RESID 7 (L): N 121.564 121.564 125.606 -4.042 RESID 7 (L): HA 4.426 4.426 5.272 -0.846 RESID 7 (L): CA 63.200 63.200 53.102 10.098 RESID 7 (L): CB 33.200 33.200 45.080 -11.880 RESID 7 (L): H 9.276 9.276 8.528 0.748 RESID 8 (A): C 177.040 177.040 177.553 -0.513 RESID 8 (A): CA 51.701 51.701 52.575 -0.874 RESID 8 (A): CB 20.864 20.864 19.868 0.996 RESID 9 (K): N 119.845 119.845 124.333 -4.488 RESID 9 (K): HA 4.128 4.128 4.126 0.002 RESID 9 (K): C 176.075 176.075 178.235 -2.160 RESID 9 (K): CA 56.761 56.761 58.722 -1.961 RESID 9 (K): CB 32.919 32.919 32.506 0.413 RESID 9 (K): H 8.545 8.545 8.551 -0.006 RESID 10 (N): N 119.279 119.279 120.094 -0.815 RESID 10 (N): HA 4.645 4.645 4.515 0.130 RESID 10 (N): C 175.443 175.443 177.331 -1.888 RESID 10 (N): CA 53.657 53.657 55.998 -2.341 RESID 10 (N): CB 38.777 38.777 37.711 1.066 RESID 10 (N): H 8.592 8.592 8.315 0.277 RESID 11 (T): N 111.876 111.876 111.567 0.309 RESID 11 (T): HA 4.311 4.311 4.210 0.101 RESID 11 (T): C 174.666 174.666 175.614 -0.948 RESID 11 (T): CA 62.044 62.044 64.428 -2.384 RESID 11 (T): CB 69.895 69.895 68.797 1.098 RESID 11 (T): H 8.058 8.058 8.312 -0.254 RESID 12 (R): N 121.152 121.152 120.500 0.652 RESID 12 (R): HA 4.262 4.262 4.445 -0.183 RESID 12 (R): C 176.714 176.714 176.267 0.447 RESID 12 (R): CA 56.822 56.822 56.208 0.614 RESID 12 (R): CB 30.702 30.702 31.231 -0.529 RESID 12 (R): H 8.291 8.291 7.818 0.473 RESID 13 (K): N 120.459 120.459 120.686 -0.227 RESID 13 (K): HA 3.896 3.896 4.022 -0.126 RESID 13 (K): C 176.682 176.682 177.353 -0.671 RESID 13 (K): CA 56.978 56.978 57.042 -0.064 RESID 13 (K): CB 32.498 32.498 32.288 0.210 RESID 13 (K): H 8.286 8.286 8.246 0.040 RESID 14 (S): N 114.568 114.568 121.916 -7.348 RESID 14 (S): HA 4.371 4.371 4.392 -0.021 RESID 14 (S): C 173.990 173.990 174.650 -0.660 RESID 14 (S): CA 58.617 58.617 58.878 -0.261 RESID 14 (S): CB 63.933 63.933 63.815 0.118 RESID 14 (S): H 7.957 7.957 8.478 -0.521 RESID 15 (D): N 121.565 121.565 118.639 2.926 RESID 15 (D): HA 4.601 4.601 4.733 -0.132 RESID 15 (D): C 175.684 175.684 176.404 -0.720 RESID 15 (D): CA 54.149 54.149 53.937 0.212 RESID 15 (D): CB 41.229 41.229 39.905 1.324 RESID 15 (D): H 8.166 8.166 8.461 -0.295 RESID 16 (A): N 124.173 124.173 123.181 0.992 RESID 16 (A): HA 4.371 4.371 4.047 0.324 RESID 16 (A): C 177.184 177.184 177.351 -0.167 RESID 16 (A): CA 52.337 52.337 54.078 -1.741 RESID 16 (A): CB 19.359 19.359 18.660 0.699 RESID 16 (A): H 8.163 8.163 8.242 -0.079 RESID 17 (K): N 121.152 121.152 118.507 2.645 RESID 17 (K): HA 4.426 4.426 4.386 0.040 RESID 17 (K): C 175.488 175.488 176.102 -0.614 RESID 17 (K): CA 56.205 56.205 56.274 -0.069 RESID 17 (K): CB 34.296 34.296 31.057 3.239 RESID 17 (K): H 8.363 8.363 8.491 -0.128 RESID 18 (S): N 116.448 116.448 115.006 1.442 RESID 18 (S): HA 5.355 5.355 4.702 0.653 RESID 18 (S): C 173.887 173.887 175.752 -1.865 RESID 18 (S): CA 57.248 57.248 58.167 -0.919 RESID 18 (S): CB 64.962 64.962 64.446 0.516 RESID 18 (S): H 8.206 8.206 8.136 0.070 RESID 19 (V): N 117.867 117.867 123.038 -5.171 RESID 19 (V): HA 3.620 3.620 3.672 -0.052 RESID 19 (V): C 174.169 174.169 177.480 -3.311 RESID 19 (V): CA 59.546 59.546 65.634 -6.088 RESID 19 (V): CB 35.902 35.902 31.175 4.726 RESID 19 (V): H 9.086 9.086 7.909 1.177 RESID 20 (E): N 120.843 120.843 119.769 1.074 RESID 20 (E): HA 4.868 4.868 4.054 0.814 RESID 20 (E): C 178.747 178.747 178.930 -0.183 RESID 20 (E): CA 54.552 54.552 59.539 -4.987 RESID 20 (E): CB 31.099 31.099 28.715 2.384 RESID 20 (E): H 8.841 8.841 8.571 0.270 RESID 21 (L): N 122.653 122.653 120.929 1.724 RESID 21 (L): HA 3.443 3.443 3.982 -0.539 RESID 21 (L): C 178.799 178.799 179.170 -0.371 RESID 21 (L): CA 58.707 58.707 57.822 0.885 RESID 21 (L): CB 38.571 38.571 41.642 -3.071 RESID 21 (L): H 8.744 8.744 7.594 1.150 RESID 22 (E): N 115.392 115.392 119.674 -4.282 RESID 22 (E): HA 3.989 3.989 4.119 -0.130 RESID 22 (E): C 179.328 179.328 179.301 0.027 RESID 22 (E): CA 60.080 60.080 59.749 0.331 RESID 22 (E): CB 28.834 28.834 29.499 -0.665 RESID 22 (E): H 8.744 8.744 7.623 1.121 RESID 23 (D): N 118.597 118.597 121.307 -2.710 RESID 23 (D): HA 4.611 4.611 4.509 0.102 RESID 23 (D): C 179.139 179.139 178.881 0.258 RESID 23 (D): CA 57.519 57.519 57.475 0.044 RESID 23 (D): CB 40.442 40.442 40.468 -0.026 RESID 23 (D): H 7.098 7.098 8.549 -1.451 RESID 24 (L): N 119.869 119.869 121.226 -1.357 RESID 24 (L): HA 3.934 3.934 4.091 -0.157 RESID 24 (L): C 179.045 179.045 178.858 0.187 RESID 24 (L): CA 57.549 57.549 58.414 -0.866 RESID 24 (L): CB 41.550 41.550 41.605 -0.055 RESID 24 (L): H 7.576 7.576 8.415 -0.839 RESID 25 (Y): N 118.100 118.100 119.353 -1.253 RESID 25 (Y): HA 4.367 4.367 2.715 1.652 RESID 25 (Y): C 177.945 177.945 177.536 0.409 RESID 25 (Y): CA 62.606 62.606 61.965 0.641 RESID 25 (Y): CB 37.948 37.948 38.260 -0.312 RESID 25 (Y): H 8.320 8.320 7.597 0.723 RESID 26 (H): N 119.440 119.440 117.832 1.608 RESID 26 (H): HA 4.371 4.371 4.520 -0.149 RESID 26 (H): C 176.559 176.559 178.129 -1.570 RESID 26 (H): CA 59.519 59.519 59.616 -0.097 RESID 26 (H): CB 28.128 28.128 30.058 -1.930 RESID 26 (H): H 8.383 8.383 8.864 -0.481 RESID 27 (E): N 119.915 119.915 121.593 -1.678 RESID 27 (E): HA 4.258 4.258 4.056 0.202 RESID 27 (E): C 179.163 179.163 178.548 0.615 RESID 27 (E): CA 60.075 60.075 59.333 0.742 RESID 27 (E): CB 29.535 29.535 29.627 -0.092 RESID 27 (E): H 8.288 8.288 9.039 -0.751 RESID 28 (F): N 120.500 120.500 120.957 -0.457 RESID 28 (F): HA 4.972 4.972 4.373 0.599 RESID 28 (F): C 177.386 177.386 177.221 0.165 RESID 28 (F): CA 60.401 60.401 60.682 -0.281 RESID 28 (F): CB 39.568 39.568 39.192 0.376 RESID 28 (F): H 8.568 8.568 8.009 0.559 RESID 29 (S): N 114.306 114.306 114.435 -0.129 RESID 29 (S): HA 4.288 4.288 4.249 0.039 RESID 29 (S): C 175.656 175.656 176.469 -0.813 RESID 29 (S): CA 61.058 61.058 60.507 0.551 RESID 29 (S): CB 63.555 63.555 63.393 0.162 RESID 29 (S): H 8.479 8.479 7.898 0.581 RESID 30 (E): N 118.322 118.322 120.439 -2.117 RESID 30 (E): HA 4.092 4.092 4.226 -0.134 RESID 30 (E): C 177.312 177.312 176.655 0.657 RESID 30 (E): CA 57.580 57.580 58.024 -0.444 RESID 30 (E): CB 29.577 29.577 30.622 -1.045 RESID 30 (E): H 8.428 8.428 7.978 0.450 RESID 31 (D): N 115.630 115.630 116.955 -1.325 RESID 31 (D): HA 4.810 4.810 4.872 -0.062 RESID 31 (D): C 175.723 175.723 173.708 2.015 RESID 31 (D): CA 53.974 53.974 52.845 1.129 RESID 31 (D): CB 40.818 40.818 44.004 -3.186 RESID 31 (D): H 7.303 7.303 7.985 -0.682 RESID 32 (K): N 114.357 114.357 120.159 -5.802 RESID 32 (K): HA 3.827 3.827 4.487 -0.660 RESID 32 (K): C 175.716 175.716 175.741 -0.025 RESID 32 (K): CA 56.162 56.162 55.379 0.783 RESID 32 (K): CB 28.381 28.381 33.631 -5.250 RESID 32 (K): H 7.148 7.148 8.270 -1.122 RESID 33 (R): N 120.929 120.929 123.820 -2.891 RESID 33 (R): HA 4.201 4.201 4.620 -0.419 RESID 33 (R): C 173.982 173.982 173.594 0.388 RESID 33 (R): CA 56.194 56.194 55.120 1.074 RESID 33 (R): CB 30.642 30.642 32.686 -2.044 RESID 33 (R): H 7.388 7.388 8.754 -1.366 RESID 34 (S): N 115.867 115.867 114.795 1.072 RESID 34 (S): HA 5.355 5.355 4.949 0.406 RESID 34 (S): C 172.754 172.754 172.798 -0.044 RESID 34 (S): CA 58.236 58.236 56.411 1.825 RESID 34 (S): CB 65.212 65.212 66.414 -1.202 RESID 34 (S): H 8.173 8.173 8.027 0.146 RESID 35 (I): N 119.621 119.621 113.187 6.434 RESID 35 (I): HA 4.863 4.863 4.986 -0.123 RESID 35 (I): C 174.069 174.069 173.539 0.530 RESID 35 (I): CA 59.956 59.956 59.592 0.364 RESID 35 (I): CB 40.655 40.655 41.604 -0.949 RESID 35 (I): H 6.779 6.779 8.559 -1.780 RESID 36 (F): N 124.305 124.305 118.848 5.457 RESID 36 (F): HA 4.453 4.453 5.800 -1.347 RESID 36 (F): C 173.204 173.204 174.873 -1.669 RESID 36 (F): CA 56.416 56.416 56.150 0.266 RESID 36 (F): CB 44.817 44.817 43.193 1.624 RESID 36 (F): H 8.411 8.411 9.092 -0.681 RESID 37 (Y): N 118.743 118.743 122.471 -3.728 RESID 37 (Y): HA 5.570 5.570 5.483 0.087 RESID 37 (Y): C 175.455 175.455 173.880 1.575 RESID 37 (Y): CA 56.518 56.518 54.732 1.786 RESID 37 (Y): CB 40.991 40.991 41.523 -0.532 RESID 37 (Y): H 8.353 8.353 9.276 -0.923 RESID 38 (F): N 119.236 119.236 127.871 -8.635 RESID 38 (F): HA 5.160 5.160 5.204 -0.044 RESID 38 (F): C 174.650 174.650 173.968 0.682 RESID 38 (F): CA 56.842 56.842 55.638 1.204 RESID 38 (F): CB 42.619 42.619 38.275 4.344 RESID 38 (F): H 9.756 9.756 10.028 -0.272 RESID 39 (A): N 122.516 122.516 125.285 -2.769 RESID 39 (A): HA 4.540 4.540 4.837 -0.297 RESID 39 (A): C 177.042 177.042 174.137 2.905 RESID 39 (A): CA 50.843 50.843 49.236 1.607 RESID 39 (A): CB 18.578 18.578 21.153 -2.575 RESID 39 (A): H 7.738 7.738 8.768 -1.030 RESID 40 (P): C 175.411 175.411 176.618 -1.207 RESID 40 (P): CA 64.288 64.288 63.296 0.992 RESID 40 (P): CB 31.104 31.104 32.235 -1.131 RESID 41 (T): N 105.878 105.878 118.710 -12.832 RESID 41 (T): HA 4.190 4.190 3.919 0.271 RESID 41 (T): C 176.400 176.400 175.535 0.865 RESID 41 (T): CA 61.937 61.937 65.223 -3.286 RESID 41 (T): CB 68.331 68.331 68.698 -0.367 RESID 41 (T): H 6.715 6.715 8.617 -1.902 RESID 42 (N): N 118.863 118.863 118.160 0.703 RESID 42 (N): HA 4.535 4.535 4.330 0.205 RESID 42 (N): C 173.764 173.764 176.096 -2.332 RESID 42 (N): CA 54.176 54.176 55.807 -1.631 RESID 42 (N): CB 41.715 41.715 37.348 4.367 RESID 42 (N): H 7.153 7.153 8.461 -1.308 RESID 43 (A): N 126.174 126.174 119.942 6.232 RESID 43 (A): HA 4.425 4.425 4.278 0.147 RESID 43 (A): C 179.308 179.308 176.942 2.366 RESID 43 (A): CA 51.982 51.982 52.201 -0.219 RESID 43 (A): CB 18.294 18.294 19.291 -0.997 RESID 43 (A): H 9.465 9.465 7.771 1.694 RESID 44 (H): N 126.251 126.251 116.109 10.142 RESID 44 (H): HA 3.827 3.827 4.256 -0.429 RESID 44 (H): C 177.407 177.407 174.804 2.603 RESID 44 (H): CA 61.025 61.025 56.824 4.201 RESID 44 (H): CB 28.630 28.630 27.213 1.417 RESID 44 (H): H 9.407 9.407 7.964 1.443 RESID 45 (K): N 114.990 114.990 119.197 -4.207 RESID 45 (K): HA 3.883 3.883 4.382 -0.499 RESID 45 (K): C 178.284 178.284 177.175 1.109 RESID 45 (K): CA 59.249 59.249 57.972 1.277 RESID 45 (K): CB 31.834 31.834 33.597 -1.763 RESID 45 (K): H 8.960 8.960 7.986 0.974 RESID 46 (D): N 120.411 120.411 119.371 1.040 RESID 46 (D): HA 4.426 4.426 4.412 0.014 RESID 46 (D): C 177.773 177.773 177.937 -0.164 RESID 46 (D): CA 57.016 57.016 57.318 -0.302 RESID 46 (D): CB 39.897 39.897 40.212 -0.315 RESID 46 (D): H 6.777 6.777 8.598 -1.821 RESID 47 (M): N 118.178 118.178 119.443 -1.265 RESID 47 (M): HA 3.879 3.879 3.865 0.014 RESID 47 (M): C 179.499 179.499 177.385 2.114 RESID 47 (M): CA 56.052 56.052 59.109 -3.058 RESID 47 (M): CB 29.601 29.601 32.333 -2.732 RESID 47 (M): H 7.367 7.367 8.008 -0.641 RESID 48 (L): N 117.665 117.665 118.763 -1.098 RESID 48 (L): HA 3.847 3.847 3.928 -0.081 RESID 48 (L): C 179.843 179.843 178.276 1.567 RESID 48 (L): CA 57.580 57.580 58.110 -0.530 RESID 48 (L): CB 40.953 40.953 41.358 -0.405 RESID 48 (L): H 7.672 7.672 7.944 -0.273 RESID 49 (K): N 119.326 119.326 118.094 1.232 RESID 49 (K): HA 4.127 4.127 3.584 0.543 RESID 49 (K): C 179.684 179.684 178.520 1.164 RESID 49 (K): CA 58.799 58.799 57.955 0.844 RESID 49 (K): CB 31.453 31.453 31.471 -0.018 RESID 49 (K): H 7.420 7.420 7.710 -0.290 RESID 50 (A): N 122.022 122.022 122.957 -0.935 RESID 50 (A): HA 4.043 4.043 3.843 0.200 RESID 50 (A): C 178.818 178.818 178.983 -0.165 RESID 50 (A): CA 55.169 55.169 54.622 0.547 RESID 50 (A): CB 17.300 17.300 18.125 -0.825 RESID 50 (A): H 7.551 7.551 8.171 -0.620 RESID 51 (V): N 118.165 118.165 117.997 0.168 RESID 51 (V): HA 3.442 3.442 3.458 -0.016 RESID 51 (V): C 178.646 178.646 178.024 0.622 RESID 51 (V): CA 67.206 67.206 66.297 0.909 RESID 51 (V): CB 31.453 31.453 30.734 0.719 RESID 51 (V): H 7.226 7.226 7.507 -0.281 RESID 52 (D): N 122.298 122.298 120.405 1.893 RESID 52 (D): HA 4.371 4.371 4.312 0.059 RESID 52 (D): C 177.898 177.898 179.037 -1.139 RESID 52 (D): CA 57.571 57.571 57.109 0.462 RESID 52 (D): CB 40.386 40.386 40.108 0.278 RESID 52 (D): H 8.232 8.232 7.300 0.932 RESID 53 (F): N 121.541 121.541 119.681 1.860 RESID 53 (F): HA 4.321 4.321 4.294 0.027 RESID 53 (F): C 177.224 177.224 178.162 -0.938 RESID 53 (F): CA 61.080 61.080 59.118 1.962 RESID 53 (F): CB 39.700 39.700 38.008 1.692 RESID 53 (F): H 8.240 8.240 7.458 0.782 RESID 54 (F): N 115.925 115.925 117.468 -1.543 RESID 54 (F): HA 3.655 3.655 4.283 -0.628 RESID 54 (F): C 178.269 178.269 177.155 1.114 RESID 54 (F): CA 64.200 64.200 59.319 4.881 RESID 54 (F): CB 38.578 38.578 37.938 0.640 RESID 54 (F): H 7.755 7.755 7.856 -0.101 RESID 55 (K): N 120.251 120.251 117.650 2.601 RESID 55 (K): HA 4.426 4.426 4.082 0.344 RESID 55 (K): C 181.484 181.484 178.534 2.950 RESID 55 (K): CA 59.629 59.629 58.752 0.877 RESID 55 (K): CB 31.739 31.739 32.450 -0.712 RESID 55 (K): H 8.213 8.213 7.514 0.699 RESID 56 (E): N 120.146 120.146 117.908 2.238 RESID 56 (E): HA 3.993 3.993 4.185 -0.192 RESID 56 (E): C 178.085 178.085 177.489 0.596 RESID 56 (E): CA 58.788 58.788 58.554 0.234 RESID 56 (E): CB 28.596 28.596 30.332 -1.736 RESID 56 (E): H 7.850 7.850 8.099 -0.249 RESID 57 (K): N 115.940 115.940 119.081 -3.141 RESID 57 (K): HA 4.103 4.103 4.542 -0.439 RESID 57 (K): C 176.225 176.225 176.888 -0.663 RESID 57 (K): CA 54.572 54.572 54.998 -0.426 RESID 57 (K): CB 32.036 32.036 33.855 -1.819 RESID 57 (K): H 7.019 7.019 8.075 -1.056 RESID 58 (G): N 106.593 106.593 112.109 -5.516 RESID 58 (G): C 174.350 174.350 174.911 -0.561 RESID 58 (G): CA 45.500 45.500 46.113 -0.613 RESID 58 (G): H 7.883 7.883 8.630 -0.747 RESID 59 (H): N 117.962 117.962 116.982 0.980 RESID 59 (H): HA 4.867 4.867 4.398 0.469 RESID 59 (H): C 173.271 173.271 175.915 -2.644 RESID 59 (H): CA 54.778 54.778 57.070 -2.292 RESID 59 (H): CB 31.685 31.685 29.847 1.838 RESID 59 (H): H 8.218 8.218 7.849 0.369 RESID 60 (T): N 119.624 119.624 112.016 7.608 RESID 60 (T): HA 4.430 4.430 3.830 0.600 RESID 60 (T): C 171.430 171.430 174.108 -2.678 RESID 60 (T): CA 63.480 63.480 62.402 1.078 RESID 60 (T): CB 69.761 69.761 69.502 0.259 RESID 60 (T): H 8.780 8.780 7.668 1.112 RESID 61 (A): N 126.706 126.706 128.947 -2.241 RESID 61 (A): HA 5.246 5.246 4.282 0.964 RESID 61 (A): C 174.753 174.753 176.967 -2.214 RESID 61 (A): CA 49.772 49.772 53.864 -4.091 RESID 61 (A): CB 22.889 22.889 20.196 2.693 RESID 61 (A): H 7.795 7.795 8.732 -0.937 RESID 62 (Y): N 117.859 117.859 115.359 2.500 RESID 62 (Y): C 173.431 173.431 173.216 0.215 RESID 62 (Y): CA 56.647 56.647 57.492 -0.846 RESID 62 (Y): CB 40.549 40.549 42.232 -1.683 RESID 62 (Y): H 8.711 8.711 7.813 0.898 RESID 63 (L): N 125.044 125.044 119.507 5.537 RESID 63 (L): HA 5.411 5.411 5.178 0.233 RESID 63 (L): C 175.319 175.319 174.588 0.731 RESID 63 (L): CA 53.230 53.230 52.972 0.258 RESID 63 (L): CB 45.701 45.701 46.347 -0.646 RESID 63 (L): H 8.746 8.746 7.579 1.167 RESID 64 (D): N 125.463 125.463 120.333 5.130 RESID 64 (D): HA 5.199 5.199 4.918 0.281 RESID 64 (D): C 174.512 174.512 174.379 0.133 RESID 64 (D): CA 52.700 52.700 53.073 -0.373 RESID 64 (D): CB 43.954 43.954 44.797 -0.843 RESID 64 (D): H 9.293 9.293 8.932 0.361 RESID 65 (E): N 120.711 120.711 119.636 1.075 RESID 65 (E): HA 5.067 5.067 4.291 0.776 RESID 65 (E): C 175.652 175.652 176.206 -0.554 RESID 65 (E): CA 55.643 55.643 56.877 -1.234 RESID 65 (E): CB 30.455 30.455 30.286 0.169 RESID 65 (E): H 8.715 8.715 8.529 0.186 RESID 66 (V): N 122.936 122.936 121.598 1.338 RESID 66 (V): HA 4.430 4.430 4.124 0.306 RESID 66 (V): C 175.065 175.065 175.893 -0.828 RESID 66 (V): CA 60.991 60.991 62.721 -1.730 RESID 66 (V): CB 34.280 34.280 32.914 1.366 RESID 66 (V): H 9.156 9.156 8.456 0.700 RESID 67 (R): N 126.104 126.104 128.282 -2.178 RESID 67 (R): HA 4.541 4.541 4.395 0.146 RESID 67 (R): C 176.708 176.708 175.827 0.881 RESID 67 (R): CA 56.080 56.080 56.578 -0.498 RESID 67 (R): CB 30.908 30.908 29.549 1.359 RESID 67 (R): H 8.734 8.734 8.805 -0.071 RESID 68 (V): N 120.707 120.707 117.142 3.565 RESID 68 (V): HA 4.152 4.152 4.516 -0.364 RESID 68 (V): C 175.931 175.931 176.291 -0.360 RESID 68 (V): CA 62.776 62.776 61.112 1.664 RESID 68 (V): CB 32.489 32.489 30.987 1.502 RESID 68 (V): H 8.384 8.384 7.938 0.446 RESID 69 (S): N 116.156 116.156 117.974 -1.818 RESID 69 (S): HA 4.693 4.693 4.171 0.522 RESID 69 (S): C 174.544 174.544 176.456 -1.912 RESID 69 (S): CA 57.754 57.754 62.222 -4.468 RESID 69 (S): CB 64.831 64.831 62.818 2.013 RESID 69 (S): H 8.067 8.067 8.105 -0.038 RESID 70 (T): N 110.753 110.753 112.373 -1.620 RESID 70 (T): HA 4.152 4.152 4.061 0.091 RESID 70 (T): C 174.865 174.865 175.511 -0.646 RESID 70 (T): CA 63.831 63.831 64.522 -0.691 RESID 70 (T): CB 68.956 68.956 68.464 0.492 RESID 70 (T): H 8.095 8.095 8.255 -0.160 RESID 71 (D): N 121.817 121.817 121.136 0.681 RESID 71 (D): HA 4.590 4.590 4.591 -0.001 RESID 71 (D): C 176.746 176.746 177.059 -0.313 RESID 71 (D): CA 54.264 54.264 55.848 -1.584 RESID 71 (D): CB 41.425 41.425 40.934 0.491 RESID 71 (D): H 8.076 8.076 8.446 -0.370 RESID 72 (E): N 123.635 123.635 116.455 7.180 RESID 72 (E): HA 3.993 3.993 4.508 -0.515 RESID 72 (E): C 176.971 176.971 175.466 1.505 RESID 72 (E): CA 58.219 58.219 56.224 1.994 RESID 72 (E): CB 29.702 29.702 31.578 -1.876 RESID 72 (E): H 8.514 8.514 7.973 0.541 RESID 73 (K): N 117.857 117.857 118.316 -0.459 RESID 73 (K): HA 4.643 4.643 3.909 0.734 RESID 73 (K): C 176.508 176.508 175.520 0.988 RESID 73 (K): CA 57.080 57.080 57.343 -0.263 RESID 73 (K): CB 32.203 32.203 31.109 1.094 RESID 73 (K): H 8.423 8.423 8.224 0.199 RESID 74 (D): N 120.580 120.580 115.792 4.788 RESID 74 (D): HA 4.758 4.758 4.611 0.147 RESID 74 (D): C 174.059 174.059 175.125 -1.066 RESID 74 (D): CA 53.279 53.279 55.499 -2.220 RESID 74 (D): CB 40.578 40.578 41.792 -1.214 RESID 74 (D): H 7.918 7.918 8.183 -0.265 RESID 75 (F): N 118.513 118.513 117.467 1.046 RESID 75 (F): HA 5.363 5.363 5.708 -0.345 RESID 75 (F): C 173.038 173.038 175.042 -2.004 RESID 75 (F): CA 55.522 55.522 55.589 -0.067 RESID 75 (F): CB 41.714 41.714 41.144 0.570 RESID 75 (F): H 7.397 7.397 7.656 -0.259 RESID 76 (L): N 116.773 116.773 122.854 -6.081 RESID 76 (L): HA 4.643 4.643 4.700 -0.057 RESID 76 (L): C 177.553 177.553 175.214 2.339 RESID 76 (L): CA 53.619 53.619 54.108 -0.488 RESID 76 (L): CB 45.701 45.701 44.485 1.216 RESID 76 (L): H 8.774 8.774 9.096 -0.322 RESID 77 (Y): N 118.377 118.377 124.081 -5.704 RESID 77 (Y): HA 5.415 5.415 4.704 0.711 RESID 77 (Y): C 175.479 175.479 173.383 2.096 RESID 77 (Y): CA 58.391 58.391 55.399 2.992 RESID 77 (Y): CB 41.100 41.100 40.214 0.886 RESID 77 (Y): H 8.589 8.589 9.301 -0.712 RESID 78 (E): N 123.875 123.875 129.038 -5.163 RESID 78 (E): HA 4.973 4.973 4.770 0.203 RESID 78 (E): C 174.120 174.120 174.127 -0.007 RESID 78 (E): CA 54.378 54.378 54.119 0.259 RESID 78 (E): CB 32.640 32.640 33.120 -0.480 RESID 78 (E): H 9.576 9.576 8.807 0.769 RESID 79 (L): N 128.661 128.661 126.495 2.166 RESID 79 (L): HA 5.289 5.289 4.449 0.840 RESID 79 (L): C 174.219 174.219 175.488 -1.269 RESID 79 (L): CA 53.149 53.149 54.028 -0.879 RESID 79 (L): CB 46.630 46.630 43.681 2.949 RESID 79 (L): H 9.139 9.139 8.756 0.383 RESID 80 (H): N 124.886 124.886 122.291 2.595 RESID 80 (H): HA 5.430 5.430 4.924 0.506 RESID 80 (H): C 173.346 173.346 175.650 -2.304 RESID 80 (H): CA 53.149 53.149 54.093 -0.944 RESID 80 (H): CB 30.768 30.768 31.745 -0.978 RESID 80 (H): H 8.897 8.897 9.035 -0.138 RESID 81 (I): N 125.173 125.173 120.730 4.443 RESID 81 (I): HA 4.290 4.290 3.766 0.524 RESID 81 (I): C 174.600 174.600 175.708 -1.108 RESID 81 (I): CA 60.500 60.500 62.198 -1.698 RESID 81 (I): CB 39.700 39.700 35.965 3.735 RESID 81 (I): H 8.909 8.909 8.426 0.483 N HA C CA CB H RESID 3 (M): 4.016 -0.589 -1.054 1.294 0.211 0.377 RESID 4 (K): 6.161 0.820 1.040 -2.179 4.615 -0.081 RESID 5 (L): 10.458 -1.069 -0.085 0.499 0.809 0.716 RESID 6 (V): 0.769 0.156 3.061 2.514 -0.325 0.339 RESID 7 (L): -4.042 -0.846 ----- 10.098 -11.880 0.748 RESID 8 (A): ----- ----- -0.513 -0.874 0.996 ----- RESID 9 (K): -4.488 0.002 -2.160 -1.961 0.413 -0.006 RESID 10 (N): -0.815 0.130 -1.888 -2.341 1.066 0.277 RESID 11 (T): 0.309 0.101 -0.948 -2.384 1.098 -0.254 RESID 12 (R): 0.652 -0.183 0.447 0.614 -0.529 0.473 RESID 13 (K): -0.227 -0.126 -0.671 -0.064 0.210 0.040 RESID 14 (S): -7.348 -0.021 -0.660 -0.261 0.118 -0.521 RESID 15 (D): 2.926 -0.132 -0.720 0.212 1.324 -0.295 RESID 16 (A): 0.992 0.324 -0.167 -1.741 0.699 -0.079 RESID 17 (K): 2.645 0.040 -0.614 -0.069 3.239 -0.128 RESID 18 (S): 1.442 0.653 -1.865 -0.919 0.516 0.070 RESID 19 (V): -5.171 -0.052 -3.311 -6.088 4.726 1.177 RESID 20 (E): 1.074 0.814 -0.183 -4.987 2.384 0.270 RESID 21 (L): 1.724 -0.539 -0.371 0.885 -3.071 1.150 RESID 22 (E): -4.282 -0.130 0.027 0.331 -0.665 1.121 RESID 23 (D): -2.710 0.102 0.258 0.044 -0.026 -1.451 RESID 24 (L): -1.357 -0.157 0.187 -0.866 -0.055 -0.839 RESID 25 (Y): -1.253 1.652 0.409 0.641 -0.312 0.723 RESID 26 (H): 1.608 -0.149 -1.570 -0.097 -1.930 -0.481 RESID 27 (E): -1.678 0.202 0.615 0.742 -0.092 -0.751 RESID 28 (F): -0.457 0.599 0.165 -0.281 0.376 0.559 RESID 29 (S): -0.129 0.039 -0.813 0.551 0.162 0.581 RESID 30 (E): -2.117 -0.134 0.657 -0.444 -1.045 0.450 RESID 31 (D): -1.325 -0.062 2.015 1.129 -3.186 -0.682 RESID 32 (K): -5.802 -0.660 -0.025 0.783 -5.250 -1.122 RESID 33 (R): -2.891 -0.419 0.388 1.074 -2.044 -1.366 RESID 34 (S): 1.072 0.406 -0.044 1.825 -1.202 0.146 RESID 35 (I): 6.434 -0.123 0.530 0.364 -0.949 -1.780 RESID 36 (F): 5.457 -1.347 -1.669 0.266 1.624 -0.681 RESID 37 (Y): -3.728 0.087 1.575 1.786 -0.532 -0.923 RESID 38 (F): -8.635 -0.044 0.682 1.204 4.344 -0.272 RESID 39 (A): -2.769 -0.297 2.905 1.607 -2.575 -1.030 RESID 40 (P): ----- ----- -1.207 0.992 -1.131 ----- RESID 41 (T): -12.832 0.271 0.865 -3.286 -0.367 -1.902 RESID 42 (N): 0.703 0.205 -2.332 -1.631 4.367 -1.308 RESID 43 (A): 6.232 0.147 2.366 -0.219 -0.997 1.694 RESID 44 (H): 10.142 -0.429 2.603 4.201 1.417 1.443 RESID 45 (K): -4.207 -0.499 1.109 1.277 -1.763 0.974 RESID 46 (D): 1.040 0.014 -0.164 -0.302 -0.315 -1.821 RESID 47 (M): -1.265 0.014 2.114 -3.058 -2.732 -0.641 RESID 48 (L): -1.098 -0.081 1.567 -0.530 -0.405 -0.273 RESID 49 (K): 1.232 0.543 1.164 0.844 -0.018 -0.290 RESID 50 (A): -0.935 0.200 -0.165 0.547 -0.825 -0.620 RESID 51 (V): 0.168 -0.016 0.622 0.909 0.719 -0.281 RESID 52 (D): 1.893 0.059 -1.139 0.462 0.278 0.932 RESID 53 (F): 1.860 0.027 -0.938 1.962 1.692 0.782 RESID 54 (F): -1.543 -0.628 1.114 4.881 0.640 -0.101 RESID 55 (K): 2.601 0.344 2.950 0.877 -0.712 0.699 RESID 56 (E): 2.238 -0.192 0.596 0.234 -1.736 -0.249 RESID 57 (K): -3.141 -0.439 -0.663 -0.426 -1.819 -1.056 RESID 58 (G): -5.516 ----- -0.561 -0.613 ----- -0.747 RESID 59 (H): 0.980 0.469 -2.644 -2.292 1.838 0.369 RESID 60 (T): 7.608 0.600 -2.678 1.078 0.259 1.112 RESID 61 (A): -2.241 0.964 -2.214 -4.091 2.693 -0.937 RESID 62 (Y): 2.500 ----- 0.215 -0.846 -1.683 0.898 RESID 63 (L): 5.537 0.233 0.731 0.258 -0.646 1.167 RESID 64 (D): 5.130 0.281 0.133 -0.373 -0.843 0.361 RESID 65 (E): 1.075 0.776 -0.554 -1.234 0.169 0.186 RESID 66 (V): 1.338 0.306 -0.828 -1.730 1.366 0.700 RESID 67 (R): -2.178 0.146 0.881 -0.498 1.359 -0.071 RESID 68 (V): 3.565 -0.364 -0.360 1.664 1.502 0.446 RESID 69 (S): -1.818 0.522 -1.912 -4.468 2.013 -0.038 RESID 70 (T): -1.620 0.091 -0.646 -0.691 0.492 -0.160 RESID 71 (D): 0.681 -0.001 -0.313 -1.584 0.491 -0.370 RESID 72 (E): 7.180 -0.515 1.505 1.994 -1.876 0.541 RESID 73 (K): -0.459 0.734 0.988 -0.263 1.094 0.199 RESID 74 (D): 4.788 0.147 -1.066 -2.220 -1.214 -0.265 RESID 75 (F): 1.046 -0.345 -2.004 -0.067 0.570 -0.259 RESID 76 (L): -6.081 -0.057 2.339 -0.488 1.216 -0.322 RESID 77 (Y): -5.704 0.711 2.096 2.992 0.886 -0.712 RESID 78 (E): -5.163 0.203 -0.007 0.259 -0.480 0.769 RESID 79 (L): 2.166 0.840 -1.269 -0.879 2.949 0.383 RESID 80 (H): 2.595 0.506 -2.304 -0.944 -0.978 -0.138 RESID 81 (I): 4.443 0.524 -1.108 -1.698 3.735 0.483 DATA CS_STAT_INFO N RMS: 4.106 ppm Count: 78 Average Difference: -0.083 +/- 4.131 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 78 Average Difference: -0.073 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 79 Average Difference: 0.080 +/- 1.414 ppm DATA CS_STAT_INFO CA RMS: 2.145 ppm Count: 80 Average Difference: 0.095 +/- 2.157 ppm DATA CS_STAT_INFO CB RMS: 2.248 ppm Count: 79 Average Difference: -0.060 +/- 2.262 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 78 Average Difference: 0.025 +/- 0.782 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 125.023 -4.593 RESID 2 (H): HA 4.735 4.735 5.007 -0.272 RESID 2 (H): C 173.884 173.884 174.695 -0.811 RESID 2 (H): CA 55.052 55.052 56.245 -1.193 RESID 2 (H): CB 28.666 28.666 30.668 -2.002 RESID 2 (H): H 8.678 8.678 8.836 -0.158 RESID 3 (M): N 122.377 122.377 122.860 -0.483 RESID 3 (M): HA 4.207 4.207 4.709 -0.502 RESID 3 (M): C 174.584 174.584 176.677 -2.093 RESID 3 (M): CA 56.550 56.550 55.704 0.846 RESID 3 (M): CB 33.426 33.426 33.786 -0.360 RESID 3 (M): H 8.240 8.240 8.791 -0.551 RESID 4 (K): N 123.568 123.568 120.466 3.102 RESID 4 (K): HA 4.839 4.839 4.594 0.245 RESID 4 (K): C 175.906 175.906 174.861 1.045 RESID 4 (K): CA 54.800 54.800 56.148 -1.348 RESID 4 (K): CB 34.900 34.900 33.015 1.885 RESID 4 (K): H 8.351 8.351 8.470 -0.119 RESID 5 (L): N 123.568 123.568 118.940 4.628 RESID 5 (L): HA 4.839 4.839 5.647 -0.808 RESID 5 (L): C 175.900 175.900 176.495 -0.595 RESID 5 (L): CA 53.350 53.350 53.614 -0.264 RESID 5 (L): CB 45.900 45.900 46.090 -0.190 RESID 5 (L): H 8.281 8.281 7.635 0.646 RESID 6 (V): N 121.564 121.564 121.831 -0.267 RESID 6 (V): HA 4.426 4.426 4.470 -0.044 RESID 6 (V): C 178.200 178.200 174.781 3.419 RESID 6 (V): CA 63.200 63.200 60.738 2.462 RESID 6 (V): CB 33.200 33.200 34.300 -1.101 RESID 6 (V): H 9.276 9.276 9.399 -0.123 RESID 7 (L): N 121.564 121.564 127.938 -6.374 RESID 7 (L): HA 4.426 4.426 4.932 -0.506 RESID 7 (L): CA 63.200 63.200 53.781 9.419 RESID 7 (L): CB 33.200 33.200 43.226 -10.026 RESID 7 (L): H 9.276 9.276 8.606 0.670 RESID 8 (A): C 177.040 177.040 178.433 -1.393 RESID 8 (A): CA 51.701 51.701 52.361 -0.660 RESID 8 (A): CB 20.864 20.864 19.712 1.152 RESID 9 (K): N 119.845 119.845 123.796 -3.951 RESID 9 (K): HA 4.128 4.128 3.946 0.182 RESID 9 (K): C 176.075 176.075 179.074 -2.999 RESID 9 (K): CA 56.761 56.761 60.054 -3.293 RESID 9 (K): CB 32.919 32.919 32.386 0.533 RESID 9 (K): H 8.545 8.545 9.042 -0.497 RESID 10 (N): N 119.279 119.279 117.952 1.327 RESID 10 (N): HA 4.645 4.645 4.522 0.123 RESID 10 (N): C 175.443 175.443 177.817 -2.374 RESID 10 (N): CA 53.657 53.657 56.048 -2.391 RESID 10 (N): CB 38.777 38.777 37.986 0.791 RESID 10 (N): H 8.592 8.592 9.145 -0.553 RESID 11 (T): N 111.876 111.876 113.387 -1.511 RESID 11 (T): HA 4.311 4.311 4.171 0.140 RESID 11 (T): C 174.666 174.666 176.398 -1.732 RESID 11 (T): CA 62.044 62.044 64.693 -2.649 RESID 11 (T): CB 69.895 69.895 68.939 0.956 RESID 11 (T): H 8.058 8.058 8.263 -0.205 RESID 12 (R): N 121.152 121.152 119.142 2.010 RESID 12 (R): HA 4.262 4.262 4.423 -0.161 RESID 12 (R): C 176.714 176.714 177.736 -1.022 RESID 12 (R): CA 56.822 56.822 56.445 0.377 RESID 12 (R): CB 30.702 30.702 30.669 0.033 RESID 12 (R): H 8.291 8.291 7.674 0.617 RESID 13 (K): N 120.459 120.459 115.694 4.765 RESID 13 (K): HA 3.896 3.896 4.016 -0.120 RESID 13 (K): C 176.682 176.682 176.781 -0.099 RESID 13 (K): CA 56.978 56.978 58.979 -2.001 RESID 13 (K): CB 32.498 32.498 30.624 1.874 RESID 13 (K): H 8.286 8.286 8.867 -0.581 RESID 14 (S): N 114.568 114.568 113.346 1.222 RESID 14 (S): HA 4.371 4.371 4.469 -0.098 RESID 14 (S): C 173.990 173.990 175.082 -1.092 RESID 14 (S): CA 58.617 58.617 59.425 -0.808 RESID 14 (S): CB 63.933 63.933 63.871 0.062 RESID 14 (S): H 7.957 7.957 8.202 -0.245 RESID 15 (D): N 121.565 121.565 118.221 3.344 RESID 15 (D): HA 4.601 4.601 4.736 -0.135 RESID 15 (D): C 175.684 175.684 175.918 -0.234 RESID 15 (D): CA 54.149 54.149 54.153 -0.004 RESID 15 (D): CB 41.229 41.229 40.563 0.666 RESID 15 (D): H 8.166 8.166 8.562 -0.396 RESID 16 (A): N 124.173 124.173 121.770 2.403 RESID 16 (A): HA 4.371 4.371 4.449 -0.078 RESID 16 (A): C 177.184 177.184 178.799 -1.615 RESID 16 (A): CA 52.337 52.337 52.757 -0.420 RESID 16 (A): CB 19.359 19.359 18.944 0.415 RESID 16 (A): H 8.163 8.163 8.231 -0.068 RESID 17 (K): N 121.152 121.152 118.807 2.345 RESID 17 (K): HA 4.426 4.426 3.993 0.433 RESID 17 (K): C 175.488 175.488 176.365 -0.877 RESID 17 (K): CA 56.205 56.205 59.052 -2.847 RESID 17 (K): CB 34.296 34.296 32.694 1.602 RESID 17 (K): H 8.363 8.363 8.558 -0.195 RESID 18 (S): N 116.448 116.448 109.154 7.294 RESID 18 (S): HA 5.355 5.355 4.666 0.689 RESID 18 (S): C 173.887 173.887 175.032 -1.145 RESID 18 (S): CA 57.248 57.248 56.953 0.295 RESID 18 (S): CB 64.962 64.962 63.705 1.257 RESID 18 (S): H 8.206 8.206 7.778 0.428 RESID 19 (V): N 117.867 117.867 123.396 -5.529 RESID 19 (V): HA 3.620 3.620 3.775 -0.155 RESID 19 (V): C 174.169 174.169 177.261 -3.092 RESID 19 (V): CA 59.546 59.546 65.976 -6.430 RESID 19 (V): CB 35.902 35.902 31.499 4.403 RESID 19 (V): H 9.086 9.086 7.350 1.736 RESID 20 (E): N 120.843 120.843 120.100 0.743 RESID 20 (E): HA 4.868 4.868 4.149 0.719 RESID 20 (E): C 178.747 178.747 178.879 -0.132 RESID 20 (E): CA 54.552 54.552 59.525 -4.973 RESID 20 (E): CB 31.099 31.099 28.907 2.192 RESID 20 (E): H 8.841 8.841 8.724 0.117 RESID 21 (L): N 122.653 122.653 119.396 3.257 RESID 21 (L): HA 3.443 3.443 3.995 -0.552 RESID 21 (L): C 178.799 178.799 179.333 -0.534 RESID 21 (L): CA 58.707 58.707 58.018 0.689 RESID 21 (L): CB 38.571 38.571 41.642 -3.071 RESID 21 (L): H 8.744 8.744 7.632 1.112 RESID 22 (E): N 115.392 115.392 118.746 -3.354 RESID 22 (E): HA 3.989 3.989 3.740 0.249 RESID 22 (E): C 179.328 179.328 178.593 0.735 RESID 22 (E): CA 60.080 60.080 59.465 0.615 RESID 22 (E): CB 28.834 28.834 29.349 -0.514 RESID 22 (E): H 8.744 8.744 7.575 1.169 RESID 23 (D): N 118.597 118.597 120.802 -2.205 RESID 23 (D): HA 4.611 4.611 4.509 0.102 RESID 23 (D): C 179.139 179.139 178.594 0.545 RESID 23 (D): CA 57.519 57.519 56.696 0.823 RESID 23 (D): CB 40.442 40.442 40.811 -0.369 RESID 23 (D): H 7.098 7.098 8.447 -1.349 RESID 24 (L): N 119.869 119.869 120.354 -0.485 RESID 24 (L): HA 3.934 3.934 3.692 0.242 RESID 24 (L): C 179.045 179.045 178.950 0.095 RESID 24 (L): CA 57.549 57.549 58.443 -0.894 RESID 24 (L): CB 41.550 41.550 41.957 -0.407 RESID 24 (L): H 7.576 7.576 8.359 -0.783 RESID 25 (Y): N 118.100 118.100 118.356 -0.256 RESID 25 (Y): HA 4.367 4.367 3.817 0.550 RESID 25 (Y): C 177.945 177.945 177.687 0.258 RESID 25 (Y): CA 62.606 62.606 61.134 1.472 RESID 25 (Y): CB 37.948 37.948 38.435 -0.487 RESID 25 (Y): H 8.320 8.320 7.450 0.870 RESID 26 (H): N 119.440 119.440 118.746 0.694 RESID 26 (H): HA 4.371 4.371 4.207 0.164 RESID 26 (H): C 176.559 176.559 177.788 -1.229 RESID 26 (H): CA 59.519 59.519 58.259 1.260 RESID 26 (H): CB 28.128 28.128 30.202 -2.074 RESID 26 (H): H 8.383 8.383 8.355 0.028 RESID 27 (E): N 119.915 119.915 121.051 -1.136 RESID 27 (E): HA 4.258 4.258 4.038 0.220 RESID 27 (E): C 179.163 179.163 178.628 0.535 RESID 27 (E): CA 60.075 60.075 59.454 0.621 RESID 27 (E): CB 29.535 29.535 29.904 -0.369 RESID 27 (E): H 8.288 8.288 8.822 -0.534 RESID 28 (F): N 120.500 120.500 119.290 1.210 RESID 28 (F): HA 4.972 4.972 4.630 0.342 RESID 28 (F): C 177.386 177.386 176.934 0.452 RESID 28 (F): CA 60.401 60.401 59.613 0.788 RESID 28 (F): CB 39.568 39.568 39.046 0.522 RESID 28 (F): H 8.568 8.568 8.022 0.546 RESID 29 (S): N 114.306 114.306 114.900 -0.594 RESID 29 (S): HA 4.288 4.288 3.524 0.764 RESID 29 (S): C 175.656 175.656 176.301 -0.645 RESID 29 (S): CA 61.058 61.058 59.877 1.181 RESID 29 (S): CB 63.555 63.555 62.942 0.613 RESID 29 (S): H 8.479 8.479 7.065 1.414 RESID 30 (E): N 118.322 118.322 119.788 -1.466 RESID 30 (E): HA 4.092 4.092 4.213 -0.121 RESID 30 (E): C 177.312 177.312 176.323 0.989 RESID 30 (E): CA 57.580 57.580 57.591 -0.011 RESID 30 (E): CB 29.577 29.577 30.865 -1.288 RESID 30 (E): H 8.428 8.428 8.003 0.425 RESID 31 (D): N 115.630 115.630 117.413 -1.783 RESID 31 (D): HA 4.810 4.810 4.807 0.003 RESID 31 (D): C 175.723 175.723 173.873 1.850 RESID 31 (D): CA 53.974 53.974 53.407 0.567 RESID 31 (D): CB 40.818 40.818 43.779 -2.961 RESID 31 (D): H 7.303 7.303 7.964 -0.661 RESID 32 (K): N 114.357 114.357 122.424 -8.067 RESID 32 (K): HA 3.827 3.827 4.644 -0.817 RESID 32 (K): C 175.716 175.716 176.331 -0.615 RESID 32 (K): CA 56.162 56.162 55.887 0.275 RESID 32 (K): CB 28.381 28.381 33.593 -5.213 RESID 32 (K): H 7.148 7.148 8.485 -1.337 RESID 33 (R): N 120.929 120.929 123.069 -2.140 RESID 33 (R): HA 4.201 4.201 4.612 -0.411 RESID 33 (R): C 173.982 173.982 173.420 0.562 RESID 33 (R): CA 56.194 56.194 55.363 0.831 RESID 33 (R): CB 30.642 30.642 35.198 -4.556 RESID 33 (R): H 7.388 7.388 8.570 -1.182 RESID 34 (S): N 115.867 115.867 114.744 1.123 RESID 34 (S): HA 5.355 5.355 5.077 0.278 RESID 34 (S): C 172.754 172.754 172.753 0.001 RESID 34 (S): CA 58.236 58.236 56.604 1.632 RESID 34 (S): CB 65.212 65.212 66.412 -1.200 RESID 34 (S): H 8.173 8.173 8.346 -0.173 RESID 35 (I): N 119.621 119.621 113.686 5.935 RESID 35 (I): HA 4.863 4.863 5.080 -0.217 RESID 35 (I): C 174.069 174.069 173.956 0.113 RESID 35 (I): CA 59.956 59.956 59.088 0.868 RESID 35 (I): CB 40.655 40.655 41.537 -0.882 RESID 35 (I): H 6.779 6.779 8.348 -1.569 RESID 36 (F): N 124.305 124.305 121.100 3.205 RESID 36 (F): HA 4.453 4.453 5.977 -1.524 RESID 36 (F): C 173.204 173.204 175.344 -2.140 RESID 36 (F): CA 56.416 56.416 56.449 -0.033 RESID 36 (F): CB 44.817 44.817 42.455 2.362 RESID 36 (F): H 8.411 8.411 9.280 -0.869 RESID 37 (Y): N 118.743 118.743 123.600 -4.857 RESID 37 (Y): HA 5.570 5.570 5.575 -0.005 RESID 37 (Y): C 175.455 175.455 173.972 1.483 RESID 37 (Y): CA 56.518 56.518 55.280 1.238 RESID 37 (Y): CB 40.991 40.991 41.394 -0.403 RESID 37 (Y): H 8.353 8.353 9.388 -1.035 RESID 38 (F): N 119.236 119.236 130.119 -10.883 RESID 38 (F): HA 5.160 5.160 4.351 0.809 RESID 38 (F): C 174.650 174.650 172.762 1.888 RESID 38 (F): CA 56.842 56.842 55.729 1.113 RESID 38 (F): CB 42.619 42.619 39.123 3.497 RESID 38 (F): H 9.756 9.756 9.123 0.633 RESID 39 (A): N 122.516 122.516 129.407 -6.891 RESID 39 (A): HA 4.540 4.540 4.600 -0.060 RESID 39 (A): C 177.042 177.042 174.167 2.875 RESID 39 (A): CA 50.843 50.843 48.634 2.209 RESID 39 (A): CB 18.578 18.578 21.504 -2.926 RESID 39 (A): H 7.738 7.738 8.360 -0.622 RESID 40 (P): C 175.411 175.411 177.026 -1.615 RESID 40 (P): CA 64.288 64.288 62.635 1.653 RESID 40 (P): CB 31.104 31.104 32.810 -1.706 RESID 41 (T): N 105.878 105.878 116.204 -10.326 RESID 41 (T): HA 4.190 4.190 3.659 0.531 RESID 41 (T): C 176.400 176.400 175.397 1.003 RESID 41 (T): CA 61.937 61.937 65.058 -3.121 RESID 41 (T): CB 68.331 68.331 68.578 -0.247 RESID 41 (T): H 6.715 6.715 8.175 -1.460 RESID 42 (N): N 118.863 118.863 118.146 0.717 RESID 42 (N): HA 4.535 4.535 4.373 0.162 RESID 42 (N): C 173.764 173.764 175.795 -2.031 RESID 42 (N): CA 54.176 54.176 55.761 -1.585 RESID 42 (N): CB 41.715 41.715 37.400 4.315 RESID 42 (N): H 7.153 7.153 8.401 -1.248 RESID 43 (A): N 126.174 126.174 119.158 7.016 RESID 43 (A): HA 4.425 4.425 4.392 0.033 RESID 43 (A): C 179.308 179.308 176.883 2.425 RESID 43 (A): CA 51.982 51.982 52.217 -0.235 RESID 43 (A): CB 18.294 18.294 19.593 -1.299 RESID 43 (A): H 9.465 9.465 7.551 1.914 RESID 44 (H): N 126.251 126.251 115.295 10.956 RESID 44 (H): HA 3.827 3.827 4.253 -0.426 RESID 44 (H): C 177.407 177.407 174.977 2.430 RESID 44 (H): CA 61.025 61.025 56.773 4.252 RESID 44 (H): CB 28.630 28.630 27.486 1.144 RESID 44 (H): H 9.407 9.407 7.886 1.521 RESID 45 (K): N 114.990 114.990 119.600 -4.610 RESID 45 (K): HA 3.883 3.883 4.387 -0.504 RESID 45 (K): C 178.284 178.284 177.671 0.613 RESID 45 (K): CA 59.249 59.249 58.374 0.875 RESID 45 (K): CB 31.834 31.834 32.938 -1.104 RESID 45 (K): H 8.960 8.960 8.154 0.806 RESID 46 (D): N 120.411 120.411 119.507 0.904 RESID 46 (D): HA 4.426 4.426 4.490 -0.064 RESID 46 (D): C 177.773 177.773 178.289 -0.516 RESID 46 (D): CA 57.016 57.016 57.208 -0.192 RESID 46 (D): CB 39.897 39.897 40.145 -0.248 RESID 46 (D): H 6.777 6.777 8.634 -1.857 RESID 47 (M): N 118.178 118.178 118.902 -0.724 RESID 47 (M): HA 3.879 3.879 4.278 -0.399 RESID 47 (M): C 179.499 179.499 177.701 1.798 RESID 47 (M): CA 56.052 56.052 59.255 -3.203 RESID 47 (M): CB 29.601 29.601 32.717 -3.116 RESID 47 (M): H 7.367 7.367 7.975 -0.608 RESID 48 (L): N 117.665 117.665 119.423 -1.758 RESID 48 (L): HA 3.847 3.847 3.913 -0.066 RESID 48 (L): C 179.843 179.843 178.374 1.469 RESID 48 (L): CA 57.580 57.580 57.829 -0.249 RESID 48 (L): CB 40.953 40.953 41.537 -0.584 RESID 48 (L): H 7.672 7.672 7.647 0.025 RESID 49 (K): N 119.326 119.326 118.385 0.941 RESID 49 (K): HA 4.127 4.127 3.471 0.656 RESID 49 (K): C 179.684 179.684 178.243 1.441 RESID 49 (K): CA 58.799 58.799 59.098 -0.299 RESID 49 (K): CB 31.453 31.453 31.817 -0.364 RESID 49 (K): H 7.420 7.420 7.498 -0.078 RESID 50 (A): N 122.022 122.022 122.538 -0.516 RESID 50 (A): HA 4.043 4.043 3.441 0.602 RESID 50 (A): C 178.818 178.818 178.897 -0.079 RESID 50 (A): CA 55.169 55.169 54.697 0.472 RESID 50 (A): CB 17.300 17.300 17.692 -0.392 RESID 50 (A): H 7.551 7.551 7.744 -0.193 RESID 51 (V): N 118.165 118.165 117.825 0.340 RESID 51 (V): HA 3.442 3.442 3.532 -0.090 RESID 51 (V): C 178.646 178.646 178.209 0.437 RESID 51 (V): CA 67.206 67.206 66.377 0.829 RESID 51 (V): CB 31.453 31.453 30.785 0.668 RESID 51 (V): H 7.226 7.226 7.375 -0.149 RESID 52 (D): N 122.298 122.298 120.442 1.856 RESID 52 (D): HA 4.371 4.371 4.323 0.048 RESID 52 (D): C 177.898 177.898 178.983 -1.085 RESID 52 (D): CA 57.571 57.571 57.023 0.548 RESID 52 (D): CB 40.386 40.386 40.188 0.198 RESID 52 (D): H 8.232 8.232 7.300 0.932 RESID 53 (F): N 121.541 121.541 120.147 1.394 RESID 53 (F): HA 4.321 4.321 4.379 -0.058 RESID 53 (F): C 177.224 177.224 178.148 -0.924 RESID 53 (F): CA 61.080 61.080 58.978 2.102 RESID 53 (F): CB 39.700 39.700 37.986 1.714 RESID 53 (F): H 8.240 8.240 7.731 0.509 RESID 54 (F): N 115.925 115.925 116.757 -0.832 RESID 54 (F): HA 3.655 3.655 4.144 -0.489 RESID 54 (F): C 178.269 178.269 177.759 0.510 RESID 54 (F): CA 64.200 64.200 59.583 4.617 RESID 54 (F): CB 38.578 38.578 37.927 0.651 RESID 54 (F): H 7.755 7.755 8.069 -0.314 RESID 55 (K): N 120.251 120.251 118.135 2.116 RESID 55 (K): HA 4.426 4.426 4.057 0.369 RESID 55 (K): C 181.484 181.484 178.216 3.268 RESID 55 (K): CA 59.629 59.629 58.777 0.852 RESID 55 (K): CB 31.739 31.739 32.357 -0.618 RESID 55 (K): H 8.213 8.213 7.441 0.772 RESID 56 (E): N 120.146 120.146 117.767 2.379 RESID 56 (E): HA 3.993 3.993 4.093 -0.100 RESID 56 (E): C 178.085 178.085 177.502 0.583 RESID 56 (E): CA 58.788 58.788 58.425 0.362 RESID 56 (E): CB 28.596 28.596 30.043 -1.446 RESID 56 (E): H 7.850 7.850 7.769 0.081 RESID 57 (K): N 115.940 115.940 119.215 -3.275 RESID 57 (K): HA 4.103 4.103 4.261 -0.158 RESID 57 (K): C 176.225 176.225 177.204 -0.979 RESID 57 (K): CA 54.572 54.572 54.967 -0.395 RESID 57 (K): CB 32.036 32.036 32.884 -0.848 RESID 57 (K): H 7.019 7.019 7.636 -0.617 RESID 58 (G): N 106.593 106.593 109.014 -2.421 RESID 58 (G): C 174.350 174.350 174.645 -0.295 RESID 58 (G): CA 45.500 45.500 45.503 -0.003 RESID 58 (G): H 7.883 7.883 8.592 -0.709 RESID 59 (H): N 117.962 117.962 117.137 0.825 RESID 59 (H): HA 4.867 4.867 3.963 0.904 RESID 59 (H): C 173.271 173.271 174.899 -1.628 RESID 59 (H): CA 54.778 54.778 56.983 -2.205 RESID 59 (H): CB 31.685 31.685 29.938 1.747 RESID 59 (H): H 8.218 8.218 7.967 0.251 RESID 60 (T): N 119.624 119.624 110.643 8.981 RESID 60 (T): HA 4.430 4.430 4.147 0.283 RESID 60 (T): C 171.430 171.430 174.103 -2.673 RESID 60 (T): CA 63.480 63.480 60.001 3.479 RESID 60 (T): CB 69.761 69.761 70.476 -0.715 RESID 60 (T): H 8.780 8.780 7.541 1.239 RESID 61 (A): N 126.706 126.706 129.891 -3.185 RESID 61 (A): HA 5.246 5.246 3.921 1.325 RESID 61 (A): C 174.753 174.753 176.859 -2.106 RESID 61 (A): CA 49.772 49.772 53.812 -4.040 RESID 61 (A): CB 22.889 22.889 19.500 3.389 RESID 61 (A): H 7.795 7.795 8.505 -0.710 RESID 62 (Y): N 117.859 117.859 114.956 2.903 RESID 62 (Y): C 173.431 173.431 173.801 -0.370 RESID 62 (Y): CA 56.647 56.647 56.506 0.141 RESID 62 (Y): CB 40.549 40.549 41.957 -1.408 RESID 62 (Y): H 8.711 8.711 7.907 0.804 RESID 63 (L): N 125.044 125.044 123.510 1.534 RESID 63 (L): HA 5.411 5.411 4.739 0.672 RESID 63 (L): C 175.319 175.319 175.065 0.254 RESID 63 (L): CA 53.230 53.230 54.096 -0.866 RESID 63 (L): CB 45.701 45.701 44.801 0.900 RESID 63 (L): H 8.746 8.746 8.375 0.371 RESID 64 (D): N 125.463 125.463 125.685 -0.222 RESID 64 (D): HA 5.199 5.199 4.909 0.290 RESID 64 (D): C 174.512 174.512 174.368 0.144 RESID 64 (D): CA 52.700 52.700 53.147 -0.446 RESID 64 (D): CB 43.954 43.954 44.038 -0.084 RESID 64 (D): H 9.293 9.293 8.912 0.381 RESID 65 (E): N 120.711 120.711 120.972 -0.261 RESID 65 (E): HA 5.067 5.067 4.357 0.710 RESID 65 (E): C 175.652 175.652 176.696 -1.044 RESID 65 (E): CA 55.643 55.643 57.585 -1.942 RESID 65 (E): CB 30.455 30.455 30.671 -0.216 RESID 65 (E): H 8.715 8.715 8.534 0.181 RESID 66 (V): N 122.936 122.936 121.710 1.226 RESID 66 (V): HA 4.430 4.430 4.107 0.323 RESID 66 (V): C 175.065 175.065 175.788 -0.723 RESID 66 (V): CA 60.991 60.991 63.178 -2.187 RESID 66 (V): CB 34.280 34.280 32.659 1.621 RESID 66 (V): H 9.156 9.156 8.522 0.634 RESID 67 (R): N 126.104 126.104 128.449 -2.345 RESID 67 (R): HA 4.541 4.541 4.431 0.110 RESID 67 (R): C 176.708 176.708 175.865 0.843 RESID 67 (R): CA 56.080 56.080 55.568 0.512 RESID 67 (R): CB 30.908 30.908 28.690 2.218 RESID 67 (R): H 8.734 8.734 8.794 -0.060 RESID 68 (V): N 120.707 120.707 116.733 3.974 RESID 68 (V): HA 4.152 4.152 4.484 -0.332 RESID 68 (V): C 175.931 175.931 176.526 -0.595 RESID 68 (V): CA 62.776 62.776 61.392 1.384 RESID 68 (V): CB 32.489 32.489 31.141 1.348 RESID 68 (V): H 8.384 8.384 7.820 0.564 RESID 69 (S): N 116.156 116.156 117.701 -1.545 RESID 69 (S): HA 4.693 4.693 4.254 0.439 RESID 69 (S): C 174.544 174.544 175.758 -1.214 RESID 69 (S): CA 57.754 57.754 61.296 -3.542 RESID 69 (S): CB 64.831 64.831 62.939 1.892 RESID 69 (S): H 8.067 8.067 7.720 0.347 RESID 70 (T): N 110.753 110.753 111.520 -0.767 RESID 70 (T): HA 4.152 4.152 4.236 -0.084 RESID 70 (T): C 174.865 174.865 175.368 -0.503 RESID 70 (T): CA 63.831 63.831 64.374 -0.543 RESID 70 (T): CB 68.956 68.956 69.006 -0.050 RESID 70 (T): H 8.095 8.095 8.134 -0.039 RESID 71 (D): N 121.817 121.817 121.473 0.344 RESID 71 (D): HA 4.590 4.590 4.609 -0.019 RESID 71 (D): C 176.746 176.746 177.180 -0.434 RESID 71 (D): CA 54.264 54.264 55.870 -1.606 RESID 71 (D): CB 41.425 41.425 41.034 0.391 RESID 71 (D): H 8.076 8.076 8.401 -0.325 RESID 72 (E): N 123.635 123.635 115.872 7.763 RESID 72 (E): HA 3.993 3.993 4.491 -0.498 RESID 72 (E): C 176.971 176.971 175.329 1.642 RESID 72 (E): CA 58.219 58.219 56.167 2.052 RESID 72 (E): CB 29.702 29.702 31.722 -2.020 RESID 72 (E): H 8.514 8.514 8.353 0.161 RESID 73 (K): N 117.857 117.857 119.498 -1.641 RESID 73 (K): HA 4.643 4.643 3.970 0.673 RESID 73 (K): C 176.508 176.508 175.095 1.413 RESID 73 (K): CA 57.080 57.080 57.392 -0.312 RESID 73 (K): CB 32.203 32.203 31.257 0.946 RESID 73 (K): H 8.423 8.423 7.661 0.762 RESID 74 (D): N 120.580 120.580 115.499 5.081 RESID 74 (D): HA 4.758 4.758 4.339 0.419 RESID 74 (D): C 174.059 174.059 175.781 -1.722 RESID 74 (D): CA 53.279 53.279 56.326 -3.047 RESID 74 (D): CB 40.578 40.578 41.238 -0.660 RESID 74 (D): H 7.918 7.918 8.485 -0.567 RESID 75 (F): N 118.513 118.513 118.334 0.179 RESID 75 (F): HA 5.363 5.363 5.646 -0.283 RESID 75 (F): C 173.038 173.038 175.488 -2.450 RESID 75 (F): CA 55.522 55.522 57.208 -1.686 RESID 75 (F): CB 41.714 41.714 40.466 1.248 RESID 75 (F): H 7.397 7.397 7.891 -0.494 RESID 76 (L): N 116.773 116.773 124.233 -7.460 RESID 76 (L): HA 4.643 4.643 4.610 0.033 RESID 76 (L): C 177.553 177.553 175.620 1.933 RESID 76 (L): CA 53.619 53.619 54.565 -0.946 RESID 76 (L): CB 45.701 45.701 43.473 2.228 RESID 76 (L): H 8.774 8.774 9.179 -0.405 RESID 77 (Y): N 118.377 118.377 125.639 -7.262 RESID 77 (Y): HA 5.415 5.415 4.906 0.509 RESID 77 (Y): C 175.479 175.479 173.399 2.080 RESID 77 (Y): CA 58.391 58.391 55.611 2.780 RESID 77 (Y): CB 41.100 41.100 40.285 0.815 RESID 77 (Y): H 8.589 8.589 9.178 -0.589 RESID 78 (E): N 123.875 123.875 129.396 -5.521 RESID 78 (E): HA 4.973 4.973 4.774 0.199 RESID 78 (E): C 174.120 174.120 173.943 0.177 RESID 78 (E): CA 54.378 54.378 54.124 0.254 RESID 78 (E): CB 32.640 32.640 33.061 -0.421 RESID 78 (E): H 9.576 9.576 8.656 0.920 RESID 79 (L): N 128.661 128.661 127.060 1.601 RESID 79 (L): HA 5.289 5.289 4.380 0.909 RESID 79 (L): C 174.219 174.219 175.422 -1.203 RESID 79 (L): CA 53.149 53.149 53.981 -0.832 RESID 79 (L): CB 46.630 46.630 43.740 2.890 RESID 79 (L): H 9.139 9.139 8.869 0.270 RESID 80 (H): N 124.886 124.886 122.171 2.715 RESID 80 (H): HA 5.430 5.430 5.017 0.413 RESID 80 (H): C 173.346 173.346 175.190 -1.844 RESID 80 (H): CA 53.149 53.149 53.917 -0.768 RESID 80 (H): CB 30.768 30.768 31.665 -0.897 RESID 80 (H): H 8.897 8.897 9.033 -0.136 RESID 81 (I): N 125.173 125.173 120.463 4.710 RESID 81 (I): HA 4.290 4.290 3.683 0.607 RESID 81 (I): C 174.600 174.600 174.024 0.576 RESID 81 (I): CA 60.500 60.500 61.848 -1.348 RESID 81 (I): CB 39.700 39.700 36.358 3.342 RESID 81 (I): H 8.909 8.909 8.918 -0.009 N HA C CA CB H RESID 3 (M): -0.483 -0.502 -2.093 0.846 -0.360 -0.551 RESID 4 (K): 3.102 0.245 1.045 -1.348 1.885 -0.119 RESID 5 (L): 4.628 -0.808 -0.595 -0.264 -0.190 0.646 RESID 6 (V): -0.267 -0.044 3.419 2.462 -1.101 -0.123 RESID 7 (L): -6.374 -0.506 ----- 9.419 -10.026 0.670 RESID 8 (A): ----- ----- -1.393 -0.660 1.152 ----- RESID 9 (K): -3.951 0.182 -2.999 -3.293 0.533 -0.497 RESID 10 (N): 1.327 0.123 -2.374 -2.391 0.791 -0.553 RESID 11 (T): -1.511 0.140 -1.732 -2.649 0.956 -0.205 RESID 12 (R): 2.010 -0.161 -1.022 0.377 0.033 0.617 RESID 13 (K): 4.765 -0.120 -0.099 -2.001 1.874 -0.581 RESID 14 (S): 1.222 -0.098 -1.092 -0.808 0.062 -0.245 RESID 15 (D): 3.344 -0.135 -0.234 -0.004 0.666 -0.396 RESID 16 (A): 2.403 -0.078 -1.615 -0.420 0.415 -0.068 RESID 17 (K): 2.345 0.433 -0.877 -2.847 1.602 -0.195 RESID 18 (S): 7.294 0.689 -1.145 0.295 1.257 0.428 RESID 19 (V): -5.529 -0.155 -3.092 -6.430 4.403 1.736 RESID 20 (E): 0.743 0.719 -0.132 -4.973 2.192 0.117 RESID 21 (L): 3.257 -0.552 -0.534 0.689 -3.071 1.112 RESID 22 (E): -3.354 0.249 0.735 0.615 -0.514 1.169 RESID 23 (D): -2.205 0.102 0.545 0.823 -0.369 -1.349 RESID 24 (L): -0.485 0.242 0.095 -0.894 -0.407 -0.783 RESID 25 (Y): -0.256 0.550 0.258 1.472 -0.487 0.870 RESID 26 (H): 0.694 0.164 -1.229 1.260 -2.074 0.028 RESID 27 (E): -1.136 0.220 0.535 0.621 -0.369 -0.534 RESID 28 (F): 1.210 0.342 0.452 0.788 0.522 0.546 RESID 29 (S): -0.594 0.764 -0.645 1.181 0.613 1.414 RESID 30 (E): -1.466 -0.121 0.989 -0.011 -1.288 0.425 RESID 31 (D): -1.783 0.003 1.850 0.567 -2.961 -0.661 RESID 32 (K): -8.067 -0.817 -0.615 0.275 -5.213 -1.337 RESID 33 (R): -2.140 -0.411 0.562 0.831 -4.556 -1.182 RESID 34 (S): 1.123 0.278 0.001 1.632 -1.200 -0.173 RESID 35 (I): 5.935 -0.217 0.113 0.868 -0.882 -1.569 RESID 36 (F): 3.205 -1.524 -2.140 -0.033 2.362 -0.869 RESID 37 (Y): -4.857 -0.005 1.483 1.238 -0.403 -1.035 RESID 38 (F): -10.883 0.809 1.888 1.113 3.497 0.633 RESID 39 (A): -6.891 -0.060 2.875 2.209 -2.926 -0.622 RESID 40 (P): ----- ----- -1.615 1.653 -1.706 ----- RESID 41 (T): -10.326 0.531 1.003 -3.121 -0.247 -1.460 RESID 42 (N): 0.717 0.162 -2.031 -1.585 4.315 -1.248 RESID 43 (A): 7.016 0.033 2.425 -0.235 -1.299 1.914 RESID 44 (H): 10.956 -0.426 2.430 4.252 1.144 1.521 RESID 45 (K): -4.610 -0.504 0.613 0.875 -1.104 0.806 RESID 46 (D): 0.904 -0.064 -0.516 -0.192 -0.248 -1.857 RESID 47 (M): -0.724 -0.399 1.798 -3.203 -3.116 -0.608 RESID 48 (L): -1.758 -0.066 1.469 -0.249 -0.584 0.025 RESID 49 (K): 0.941 0.656 1.441 -0.299 -0.364 -0.078 RESID 50 (A): -0.516 0.602 -0.079 0.472 -0.392 -0.193 RESID 51 (V): 0.340 -0.090 0.437 0.829 0.668 -0.149 RESID 52 (D): 1.856 0.048 -1.085 0.548 0.198 0.932 RESID 53 (F): 1.394 -0.058 -0.924 2.102 1.714 0.509 RESID 54 (F): -0.832 -0.489 0.510 4.617 0.651 -0.314 RESID 55 (K): 2.116 0.369 3.268 0.852 -0.618 0.772 RESID 56 (E): 2.379 -0.100 0.583 0.362 -1.446 0.081 RESID 57 (K): -3.275 -0.158 -0.979 -0.395 -0.848 -0.617 RESID 58 (G): -2.421 ----- -0.295 -0.003 ----- -0.709 RESID 59 (H): 0.825 0.904 -1.628 -2.205 1.747 0.251 RESID 60 (T): 8.981 0.283 -2.673 3.479 -0.715 1.239 RESID 61 (A): -3.185 1.325 -2.106 -4.040 3.389 -0.710 RESID 62 (Y): 2.903 ----- -0.370 0.141 -1.408 0.804 RESID 63 (L): 1.534 0.672 0.254 -0.866 0.900 0.371 RESID 64 (D): -0.222 0.290 0.144 -0.446 -0.084 0.381 RESID 65 (E): -0.261 0.710 -1.044 -1.942 -0.216 0.181 RESID 66 (V): 1.226 0.323 -0.723 -2.187 1.621 0.634 RESID 67 (R): -2.345 0.110 0.843 0.512 2.218 -0.060 RESID 68 (V): 3.974 -0.332 -0.595 1.384 1.348 0.564 RESID 69 (S): -1.545 0.439 -1.214 -3.542 1.892 0.347 RESID 70 (T): -0.767 -0.084 -0.503 -0.543 -0.050 -0.039 RESID 71 (D): 0.344 -0.019 -0.434 -1.606 0.391 -0.325 RESID 72 (E): 7.763 -0.498 1.642 2.052 -2.020 0.161 RESID 73 (K): -1.641 0.673 1.413 -0.312 0.946 0.762 RESID 74 (D): 5.081 0.419 -1.722 -3.047 -0.660 -0.567 RESID 75 (F): 0.179 -0.283 -2.450 -1.686 1.248 -0.494 RESID 76 (L): -7.460 0.033 1.933 -0.946 2.228 -0.405 RESID 77 (Y): -7.262 0.509 2.080 2.780 0.815 -0.589 RESID 78 (E): -5.521 0.199 0.177 0.254 -0.421 0.920 RESID 79 (L): 1.601 0.909 -1.203 -0.832 2.890 0.270 RESID 80 (H): 2.715 0.413 -1.844 -0.768 -0.897 -0.136 RESID 81 (I): 4.710 0.607 0.576 -1.348 3.342 -0.009 DATA CS_STAT_INFO N RMS: 4.104 ppm Count: 78 Average Difference: 0.031 +/- 4.131 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 78 Average Difference: -0.094 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.466 ppm Count: 79 Average Difference: 0.134 +/- 1.469 ppm DATA CS_STAT_INFO CA RMS: 2.190 ppm Count: 80 Average Difference: 0.113 +/- 2.201 ppm DATA CS_STAT_INFO CB RMS: 2.119 ppm Count: 79 Average Difference: 0.005 +/- 2.133 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 78 Average Difference: 0.007 +/- 0.780 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 120.841 -0.411 RESID 2 (H): HA 4.735 4.735 4.839 -0.104 RESID 2 (H): C 173.884 173.884 174.745 -0.861 RESID 2 (H): CA 55.052 55.052 56.208 -1.155 RESID 2 (H): CB 28.666 28.666 31.061 -2.394 RESID 2 (H): H 8.678 8.678 8.465 0.213 RESID 3 (M): N 122.377 122.377 123.205 -0.828 RESID 3 (M): HA 4.207 4.207 4.696 -0.489 RESID 3 (M): C 174.584 174.584 176.400 -1.816 RESID 3 (M): CA 56.550 56.550 54.531 2.019 RESID 3 (M): CB 33.426 33.426 32.921 0.505 RESID 3 (M): H 8.240 8.240 8.746 -0.506 RESID 4 (K): N 123.568 123.568 121.285 2.283 RESID 4 (K): HA 4.839 4.839 4.583 0.256 RESID 4 (K): C 175.906 175.906 175.224 0.682 RESID 4 (K): CA 54.800 54.800 56.509 -1.709 RESID 4 (K): CB 34.900 34.900 33.156 1.744 RESID 4 (K): H 8.351 8.351 8.385 -0.034 RESID 5 (L): N 123.568 123.568 119.163 4.405 RESID 5 (L): HA 4.839 4.839 5.694 -0.855 RESID 5 (L): C 175.900 175.900 176.810 -0.910 RESID 5 (L): CA 53.350 53.350 52.984 0.366 RESID 5 (L): CB 45.900 45.900 44.888 1.012 RESID 5 (L): H 8.281 8.281 7.591 0.690 RESID 6 (V): N 121.564 121.564 123.166 -1.602 RESID 6 (V): HA 4.426 4.426 4.308 0.118 RESID 6 (V): C 178.200 178.200 174.506 3.694 RESID 6 (V): CA 63.200 63.200 60.654 2.546 RESID 6 (V): CB 33.200 33.200 34.052 -0.852 RESID 6 (V): H 9.276 9.276 9.088 0.188 RESID 7 (L): N 121.564 121.564 127.413 -5.849 RESID 7 (L): HA 4.426 4.426 5.121 -0.695 RESID 7 (L): CA 63.200 63.200 53.004 10.196 RESID 7 (L): CB 33.200 33.200 44.215 -11.015 RESID 7 (L): H 9.276 9.276 8.344 0.932 RESID 8 (A): C 177.040 177.040 177.550 -0.510 RESID 8 (A): CA 51.701 51.701 52.526 -0.825 RESID 8 (A): CB 20.864 20.864 19.670 1.194 RESID 9 (K): N 119.845 119.845 125.725 -5.880 RESID 9 (K): HA 4.128 4.128 3.924 0.204 RESID 9 (K): C 176.075 176.075 178.284 -2.209 RESID 9 (K): CA 56.761 56.761 59.685 -2.924 RESID 9 (K): CB 32.919 32.919 32.602 0.317 RESID 9 (K): H 8.545 8.545 8.586 -0.041 RESID 10 (N): N 119.279 119.279 117.790 1.489 RESID 10 (N): HA 4.645 4.645 4.550 0.095 RESID 10 (N): C 175.443 175.443 177.692 -2.249 RESID 10 (N): CA 53.657 53.657 55.918 -2.261 RESID 10 (N): CB 38.777 38.777 37.788 0.988 RESID 10 (N): H 8.592 8.592 8.777 -0.185 RESID 11 (T): N 111.876 111.876 114.647 -2.771 RESID 11 (T): HA 4.311 4.311 4.159 0.152 RESID 11 (T): C 174.666 174.666 175.441 -0.775 RESID 11 (T): CA 62.044 62.044 65.396 -3.352 RESID 11 (T): CB 69.895 69.895 68.907 0.988 RESID 11 (T): H 8.058 8.058 8.332 -0.274 RESID 12 (R): N 121.152 121.152 118.549 2.603 RESID 12 (R): HA 4.262 4.262 4.328 -0.066 RESID 12 (R): C 176.714 176.714 176.404 0.310 RESID 12 (R): CA 56.822 56.822 56.542 0.280 RESID 12 (R): CB 30.702 30.702 31.183 -0.481 RESID 12 (R): H 8.291 8.291 7.684 0.607 RESID 13 (K): N 120.459 120.459 118.215 2.244 RESID 13 (K): HA 3.896 3.896 4.073 -0.177 RESID 13 (K): C 176.682 176.682 176.567 0.115 RESID 13 (K): CA 56.978 56.978 57.307 -0.329 RESID 13 (K): CB 32.498 32.498 30.282 2.216 RESID 13 (K): H 8.286 8.286 8.488 -0.202 RESID 14 (S): N 114.568 114.568 114.228 0.340 RESID 14 (S): HA 4.371 4.371 4.288 0.083 RESID 14 (S): C 173.990 173.990 174.914 -0.924 RESID 14 (S): CA 58.617 58.617 59.644 -1.027 RESID 14 (S): CB 63.933 63.933 63.710 0.223 RESID 14 (S): H 7.957 7.957 8.428 -0.471 RESID 15 (D): N 121.565 121.565 118.488 3.077 RESID 15 (D): HA 4.601 4.601 4.671 -0.070 RESID 15 (D): C 175.684 175.684 176.264 -0.580 RESID 15 (D): CA 54.149 54.149 53.811 0.338 RESID 15 (D): CB 41.229 41.229 39.969 1.260 RESID 15 (D): H 8.166 8.166 8.056 0.110 RESID 16 (A): N 124.173 124.173 123.382 0.791 RESID 16 (A): HA 4.371 4.371 4.012 0.359 RESID 16 (A): C 177.184 177.184 177.392 -0.208 RESID 16 (A): CA 52.337 52.337 54.237 -1.900 RESID 16 (A): CB 19.359 19.359 18.714 0.645 RESID 16 (A): H 8.163 8.163 8.202 -0.039 RESID 17 (K): N 121.152 121.152 119.717 1.435 RESID 17 (K): HA 4.426 4.426 4.266 0.160 RESID 17 (K): C 175.488 175.488 175.735 -0.247 RESID 17 (K): CA 56.205 56.205 56.502 -0.297 RESID 17 (K): CB 34.296 34.296 30.802 3.494 RESID 17 (K): H 8.363 8.363 8.512 -0.149 RESID 18 (S): N 116.448 116.448 117.181 -0.733 RESID 18 (S): HA 5.355 5.355 4.530 0.825 RESID 18 (S): C 173.887 173.887 175.865 -1.978 RESID 18 (S): CA 57.248 57.248 58.199 -0.951 RESID 18 (S): CB 64.962 64.962 64.896 0.066 RESID 18 (S): H 8.206 8.206 8.539 -0.333 RESID 19 (V): N 117.867 117.867 122.914 -5.047 RESID 19 (V): HA 3.620 3.620 3.688 -0.068 RESID 19 (V): C 174.169 174.169 177.136 -2.967 RESID 19 (V): CA 59.546 59.546 67.066 -7.520 RESID 19 (V): CB 35.902 35.902 31.860 4.042 RESID 19 (V): H 9.086 9.086 7.959 1.127 RESID 20 (E): N 120.843 120.843 119.864 0.979 RESID 20 (E): HA 4.868 4.868 4.231 0.637 RESID 20 (E): C 178.747 178.747 178.516 0.231 RESID 20 (E): CA 54.552 54.552 59.313 -4.761 RESID 20 (E): CB 31.099 31.099 29.218 1.881 RESID 20 (E): H 8.841 8.841 8.570 0.271 RESID 21 (L): N 122.653 122.653 118.987 3.666 RESID 21 (L): HA 3.443 3.443 3.942 -0.499 RESID 21 (L): C 178.799 178.799 179.123 -0.324 RESID 21 (L): CA 58.707 58.707 58.010 0.697 RESID 21 (L): CB 38.571 38.571 41.620 -3.049 RESID 21 (L): H 8.744 8.744 7.636 1.108 RESID 22 (E): N 115.392 115.392 119.093 -3.701 RESID 22 (E): HA 3.989 3.989 3.702 0.287 RESID 22 (E): C 179.328 179.328 178.634 0.694 RESID 22 (E): CA 60.080 60.080 59.304 0.776 RESID 22 (E): CB 28.834 28.834 29.201 -0.367 RESID 22 (E): H 8.744 8.744 7.525 1.219 RESID 23 (D): N 118.597 118.597 120.754 -2.157 RESID 23 (D): HA 4.611 4.611 4.422 0.189 RESID 23 (D): C 179.139 179.139 178.827 0.312 RESID 23 (D): CA 57.519 57.519 57.128 0.391 RESID 23 (D): CB 40.442 40.442 40.454 -0.012 RESID 23 (D): H 7.098 7.098 8.308 -1.210 RESID 24 (L): N 119.869 119.869 121.191 -1.322 RESID 24 (L): HA 3.934 3.934 4.099 -0.165 RESID 24 (L): C 179.045 179.045 178.927 0.118 RESID 24 (L): CA 57.549 57.549 58.218 -0.669 RESID 24 (L): CB 41.550 41.550 41.994 -0.444 RESID 24 (L): H 7.576 7.576 8.533 -0.957 RESID 25 (Y): N 118.100 118.100 118.478 -0.378 RESID 25 (Y): HA 4.367 4.367 2.888 1.479 RESID 25 (Y): C 177.945 177.945 177.775 0.170 RESID 25 (Y): CA 62.606 62.606 61.541 1.065 RESID 25 (Y): CB 37.948 37.948 38.308 -0.360 RESID 25 (Y): H 8.320 8.320 7.239 1.081 RESID 26 (H): N 119.440 119.440 118.418 1.022 RESID 26 (H): HA 4.371 4.371 4.305 0.066 RESID 26 (H): C 176.559 176.559 178.116 -1.557 RESID 26 (H): CA 59.519 59.519 58.667 0.852 RESID 26 (H): CB 28.128 28.128 30.180 -2.052 RESID 26 (H): H 8.383 8.383 8.449 -0.066 RESID 27 (E): N 119.915 119.915 120.450 -0.535 RESID 27 (E): HA 4.258 4.258 3.972 0.286 RESID 27 (E): C 179.163 179.163 178.533 0.630 RESID 27 (E): CA 60.075 60.075 59.163 0.912 RESID 27 (E): CB 29.535 29.535 29.393 0.142 RESID 27 (E): H 8.288 8.288 8.752 -0.464 RESID 28 (F): N 120.500 120.500 120.290 0.210 RESID 28 (F): HA 4.972 4.972 4.326 0.646 RESID 28 (F): C 177.386 177.386 176.684 0.702 RESID 28 (F): CA 60.401 60.401 60.957 -0.556 RESID 28 (F): CB 39.568 39.568 39.287 0.281 RESID 28 (F): H 8.568 8.568 7.959 0.609 RESID 29 (S): N 114.306 114.306 114.366 -0.060 RESID 29 (S): HA 4.288 4.288 4.378 -0.090 RESID 29 (S): C 175.656 175.656 176.327 -0.671 RESID 29 (S): CA 61.058 61.058 60.478 0.580 RESID 29 (S): CB 63.555 63.555 63.463 0.092 RESID 29 (S): H 8.479 8.479 7.964 0.515 RESID 30 (E): N 118.322 118.322 120.247 -1.925 RESID 30 (E): HA 4.092 4.092 4.241 -0.149 RESID 30 (E): C 177.312 177.312 176.581 0.731 RESID 30 (E): CA 57.580 57.580 57.978 -0.398 RESID 30 (E): CB 29.577 29.577 30.704 -1.127 RESID 30 (E): H 8.428 8.428 8.031 0.397 RESID 31 (D): N 115.630 115.630 116.759 -1.129 RESID 31 (D): HA 4.810 4.810 4.832 -0.022 RESID 31 (D): C 175.723 175.723 173.659 2.064 RESID 31 (D): CA 53.974 53.974 53.023 0.951 RESID 31 (D): CB 40.818 40.818 44.138 -3.320 RESID 31 (D): H 7.303 7.303 8.049 -0.746 RESID 32 (K): N 114.357 114.357 120.915 -6.558 RESID 32 (K): HA 3.827 3.827 4.371 -0.544 RESID 32 (K): C 175.716 175.716 175.846 -0.130 RESID 32 (K): CA 56.162 56.162 55.624 0.538 RESID 32 (K): CB 28.381 28.381 33.184 -4.803 RESID 32 (K): H 7.148 7.148 8.318 -1.170 RESID 33 (R): N 120.929 120.929 122.576 -1.647 RESID 33 (R): HA 4.201 4.201 4.647 -0.446 RESID 33 (R): C 173.982 173.982 173.808 0.174 RESID 33 (R): CA 56.194 56.194 55.301 0.893 RESID 33 (R): CB 30.642 30.642 32.949 -2.307 RESID 33 (R): H 7.388 7.388 8.498 -1.110 RESID 34 (S): N 115.867 115.867 115.914 -0.047 RESID 34 (S): HA 5.355 5.355 5.359 -0.004 RESID 34 (S): C 172.754 172.754 173.599 -0.845 RESID 34 (S): CA 58.236 58.236 57.014 1.222 RESID 34 (S): CB 65.212 65.212 66.700 -1.488 RESID 34 (S): H 8.173 8.173 8.532 -0.359 RESID 35 (I): N 119.621 119.621 114.583 5.038 RESID 35 (I): HA 4.863 4.863 5.232 -0.369 RESID 35 (I): C 174.069 174.069 173.760 0.309 RESID 35 (I): CA 59.956 59.956 59.482 0.474 RESID 35 (I): CB 40.655 40.655 42.073 -1.418 RESID 35 (I): H 6.779 6.779 8.932 -2.153 RESID 36 (F): N 124.305 124.305 119.475 4.830 RESID 36 (F): HA 4.453 4.453 5.877 -1.424 RESID 36 (F): C 173.204 173.204 175.024 -1.820 RESID 36 (F): CA 56.416 56.416 56.263 0.153 RESID 36 (F): CB 44.817 44.817 42.781 2.036 RESID 36 (F): H 8.411 8.411 9.166 -0.755 RESID 37 (Y): N 118.743 118.743 125.419 -6.676 RESID 37 (Y): HA 5.570 5.570 5.145 0.425 RESID 37 (Y): C 175.455 175.455 173.958 1.497 RESID 37 (Y): CA 56.518 56.518 56.850 -0.332 RESID 37 (Y): CB 40.991 40.991 41.029 -0.038 RESID 37 (Y): H 8.353 8.353 9.584 -1.231 RESID 38 (F): N 119.236 119.236 130.277 -11.041 RESID 38 (F): HA 5.160 5.160 4.792 0.368 RESID 38 (F): C 174.650 174.650 173.036 1.614 RESID 38 (F): CA 56.842 56.842 55.000 1.842 RESID 38 (F): CB 42.619 42.619 39.506 3.113 RESID 38 (F): H 9.756 9.756 9.082 0.674 RESID 39 (A): N 122.516 122.516 129.718 -7.202 RESID 39 (A): HA 4.540 4.540 4.898 -0.358 RESID 39 (A): C 177.042 177.042 173.993 3.049 RESID 39 (A): CA 50.843 50.843 49.339 1.504 RESID 39 (A): CB 18.578 18.578 22.252 -3.674 RESID 39 (A): H 7.738 7.738 8.754 -1.016 RESID 40 (P): C 175.411 175.411 177.356 -1.945 RESID 40 (P): CA 64.288 64.288 63.096 1.192 RESID 40 (P): CB 31.104 31.104 32.531 -1.427 RESID 41 (T): N 105.878 105.878 117.131 -11.253 RESID 41 (T): HA 4.190 4.190 3.857 0.333 RESID 41 (T): C 176.400 176.400 175.088 1.312 RESID 41 (T): CA 61.937 61.937 65.480 -3.543 RESID 41 (T): CB 68.331 68.331 68.754 -0.423 RESID 41 (T): H 6.715 6.715 8.416 -1.701 RESID 42 (N): N 118.863 118.863 117.494 1.369 RESID 42 (N): HA 4.535 4.535 4.448 0.087 RESID 42 (N): C 173.764 173.764 176.051 -2.287 RESID 42 (N): CA 54.176 54.176 55.489 -1.313 RESID 42 (N): CB 41.715 41.715 37.933 3.782 RESID 42 (N): H 7.153 7.153 8.336 -1.183 RESID 43 (A): N 126.174 126.174 120.004 6.170 RESID 43 (A): HA 4.425 4.425 4.369 0.056 RESID 43 (A): C 179.308 179.308 176.934 2.374 RESID 43 (A): CA 51.982 51.982 52.224 -0.242 RESID 43 (A): CB 18.294 18.294 19.528 -1.234 RESID 43 (A): H 9.465 9.465 7.899 1.566 RESID 44 (H): N 126.251 126.251 115.708 10.543 RESID 44 (H): HA 3.827 3.827 4.345 -0.518 RESID 44 (H): C 177.407 177.407 175.335 2.072 RESID 44 (H): CA 61.025 61.025 57.024 4.001 RESID 44 (H): CB 28.630 28.630 27.483 1.147 RESID 44 (H): H 9.407 9.407 7.892 1.515 RESID 45 (K): N 114.990 114.990 118.855 -3.865 RESID 45 (K): HA 3.883 3.883 4.193 -0.310 RESID 45 (K): C 178.284 178.284 177.453 0.831 RESID 45 (K): CA 59.249 59.249 59.434 -0.185 RESID 45 (K): CB 31.834 31.834 32.508 -0.674 RESID 45 (K): H 8.960 8.960 8.144 0.816 RESID 46 (D): N 120.411 120.411 119.382 1.029 RESID 46 (D): HA 4.426 4.426 4.414 0.012 RESID 46 (D): C 177.773 177.773 178.048 -0.275 RESID 46 (D): CA 57.016 57.016 57.367 -0.351 RESID 46 (D): CB 39.897 39.897 40.215 -0.318 RESID 46 (D): H 6.777 6.777 8.538 -1.761 RESID 47 (M): N 118.178 118.178 119.731 -1.553 RESID 47 (M): HA 3.879 3.879 4.009 -0.130 RESID 47 (M): C 179.499 179.499 177.797 1.702 RESID 47 (M): CA 56.052 56.052 59.022 -2.970 RESID 47 (M): CB 29.601 29.601 32.596 -2.995 RESID 47 (M): H 7.367 7.367 7.957 -0.590 RESID 48 (L): N 117.665 117.665 118.838 -1.173 RESID 48 (L): HA 3.847 3.847 3.796 0.051 RESID 48 (L): C 179.843 179.843 178.674 1.169 RESID 48 (L): CA 57.580 57.580 57.409 0.171 RESID 48 (L): CB 40.953 40.953 41.407 -0.454 RESID 48 (L): H 7.672 7.672 7.828 -0.156 RESID 49 (K): N 119.326 119.326 118.599 0.727 RESID 49 (K): HA 4.127 4.127 3.579 0.548 RESID 49 (K): C 179.684 179.684 178.276 1.408 RESID 49 (K): CA 58.799 58.799 58.905 -0.106 RESID 49 (K): CB 31.453 31.453 31.866 -0.412 RESID 49 (K): H 7.420 7.420 7.722 -0.302 RESID 50 (A): N 122.022 122.022 122.402 -0.380 RESID 50 (A): HA 4.043 4.043 3.602 0.441 RESID 50 (A): C 178.818 178.818 178.639 0.179 RESID 50 (A): CA 55.169 55.169 54.625 0.544 RESID 50 (A): CB 17.300 17.300 17.387 -0.087 RESID 50 (A): H 7.551 7.551 7.579 -0.028 RESID 51 (V): N 118.165 118.165 117.968 0.197 RESID 51 (V): HA 3.442 3.442 3.553 -0.111 RESID 51 (V): C 178.646 178.646 178.022 0.624 RESID 51 (V): CA 67.206 67.206 66.308 0.898 RESID 51 (V): CB 31.453 31.453 30.760 0.693 RESID 51 (V): H 7.226 7.226 7.262 -0.036 RESID 52 (D): N 122.298 122.298 120.424 1.874 RESID 52 (D): HA 4.371 4.371 4.302 0.069 RESID 52 (D): C 177.898 177.898 179.009 -1.111 RESID 52 (D): CA 57.571 57.571 57.039 0.532 RESID 52 (D): CB 40.386 40.386 40.133 0.253 RESID 52 (D): H 8.232 8.232 7.249 0.983 RESID 53 (F): N 121.541 121.541 119.974 1.567 RESID 53 (F): HA 4.321 4.321 4.188 0.133 RESID 53 (F): C 177.224 177.224 178.165 -0.941 RESID 53 (F): CA 61.080 61.080 59.069 2.011 RESID 53 (F): CB 39.700 39.700 37.807 1.893 RESID 53 (F): H 8.240 8.240 7.762 0.478 RESID 54 (F): N 115.925 115.925 117.124 -1.199 RESID 54 (F): HA 3.655 3.655 4.229 -0.574 RESID 54 (F): C 178.269 178.269 177.235 1.034 RESID 54 (F): CA 64.200 64.200 60.068 4.132 RESID 54 (F): CB 38.578 38.578 38.036 0.542 RESID 54 (F): H 7.755 7.755 7.723 0.032 RESID 55 (K): N 120.251 120.251 117.342 2.909 RESID 55 (K): HA 4.426 4.426 4.063 0.363 RESID 55 (K): C 181.484 181.484 178.498 2.986 RESID 55 (K): CA 59.629 59.629 58.809 0.820 RESID 55 (K): CB 31.739 31.739 32.399 -0.660 RESID 55 (K): H 8.213 8.213 7.544 0.669 RESID 56 (E): N 120.146 120.146 117.540 2.606 RESID 56 (E): HA 3.993 3.993 4.186 -0.193 RESID 56 (E): C 178.085 178.085 177.454 0.631 RESID 56 (E): CA 58.788 58.788 58.450 0.338 RESID 56 (E): CB 28.596 28.596 30.261 -1.665 RESID 56 (E): H 7.850 7.850 7.857 -0.007 RESID 57 (K): N 115.940 115.940 119.143 -3.203 RESID 57 (K): HA 4.103 4.103 4.538 -0.435 RESID 57 (K): C 176.225 176.225 176.865 -0.640 RESID 57 (K): CA 54.572 54.572 55.074 -0.502 RESID 57 (K): CB 32.036 32.036 33.829 -1.793 RESID 57 (K): H 7.019 7.019 7.800 -0.781 RESID 58 (G): N 106.593 106.593 110.779 -4.186 RESID 58 (G): C 174.350 174.350 174.920 -0.570 RESID 58 (G): CA 45.500 45.500 45.576 -0.076 RESID 58 (G): H 7.883 7.883 8.543 -0.659 RESID 59 (H): N 117.962 117.962 117.974 -0.012 RESID 59 (H): HA 4.867 4.867 4.382 0.485 RESID 59 (H): C 173.271 173.271 175.625 -2.354 RESID 59 (H): CA 54.778 54.778 57.980 -3.202 RESID 59 (H): CB 31.685 31.685 29.699 1.986 RESID 59 (H): H 8.218 8.218 7.965 0.253 RESID 60 (T): N 119.624 119.624 111.463 8.161 RESID 60 (T): HA 4.430 4.430 3.974 0.456 RESID 60 (T): C 171.430 171.430 173.914 -2.484 RESID 60 (T): CA 63.480 63.480 62.759 0.721 RESID 60 (T): CB 69.761 69.761 69.357 0.404 RESID 60 (T): H 8.780 8.780 7.958 0.822 RESID 61 (A): N 126.706 126.706 127.977 -1.271 RESID 61 (A): HA 5.246 5.246 4.369 0.877 RESID 61 (A): C 174.753 174.753 176.652 -1.899 RESID 61 (A): CA 49.772 49.772 52.912 -3.140 RESID 61 (A): CB 22.889 22.889 20.680 2.208 RESID 61 (A): H 7.795 7.795 8.534 -0.739 RESID 62 (Y): N 117.859 117.859 118.485 -0.626 RESID 62 (Y): C 173.431 173.431 172.843 0.588 RESID 62 (Y): CA 56.647 56.647 57.434 -0.787 RESID 62 (Y): CB 40.549 40.549 42.199 -1.650 RESID 62 (Y): H 8.711 8.711 7.708 1.003 RESID 63 (L): N 125.044 125.044 127.613 -2.569 RESID 63 (L): HA 5.411 5.411 4.443 0.968 RESID 63 (L): C 175.319 175.319 174.023 1.296 RESID 63 (L): CA 53.230 53.230 53.433 -0.203 RESID 63 (L): CB 45.701 45.701 44.455 1.246 RESID 63 (L): H 8.746 8.746 7.780 0.966 RESID 64 (D): N 125.463 125.463 124.495 0.968 RESID 64 (D): HA 5.199 5.199 4.865 0.334 RESID 64 (D): C 174.512 174.512 174.688 -0.176 RESID 64 (D): CA 52.700 52.700 51.723 0.977 RESID 64 (D): CB 43.954 43.954 44.781 -0.827 RESID 64 (D): H 9.293 9.293 8.758 0.535 RESID 65 (E): N 120.711 120.711 119.748 0.963 RESID 65 (E): HA 5.067 5.067 4.394 0.673 RESID 65 (E): C 175.652 175.652 176.076 -0.424 RESID 65 (E): CA 55.643 55.643 57.066 -1.423 RESID 65 (E): CB 30.455 30.455 31.302 -0.848 RESID 65 (E): H 8.715 8.715 8.564 0.151 RESID 66 (V): N 122.936 122.936 121.253 1.683 RESID 66 (V): HA 4.430 4.430 4.254 0.176 RESID 66 (V): C 175.065 175.065 174.927 0.138 RESID 66 (V): CA 60.991 60.991 62.257 -1.266 RESID 66 (V): CB 34.280 34.280 32.982 1.298 RESID 66 (V): H 9.156 9.156 8.694 0.462 RESID 67 (R): N 126.104 126.104 127.027 -0.923 RESID 67 (R): HA 4.541 4.541 4.503 0.038 RESID 67 (R): C 176.708 176.708 175.874 0.834 RESID 67 (R): CA 56.080 56.080 55.854 0.226 RESID 67 (R): CB 30.908 30.908 29.452 1.456 RESID 67 (R): H 8.734 8.734 8.735 -0.001 RESID 68 (V): N 120.707 120.707 117.516 3.191 RESID 68 (V): HA 4.152 4.152 4.419 -0.267 RESID 68 (V): C 175.931 175.931 176.038 -0.107 RESID 68 (V): CA 62.776 62.776 60.537 2.239 RESID 68 (V): CB 32.489 32.489 30.992 1.496 RESID 68 (V): H 8.384 8.384 7.874 0.510 RESID 69 (S): N 116.156 116.156 117.494 -1.338 RESID 69 (S): HA 4.693 4.693 4.382 0.311 RESID 69 (S): C 174.544 174.544 175.828 -1.284 RESID 69 (S): CA 57.754 57.754 60.681 -2.927 RESID 69 (S): CB 64.831 64.831 62.731 2.100 RESID 69 (S): H 8.067 8.067 7.906 0.161 RESID 70 (T): N 110.753 110.753 116.725 -5.972 RESID 70 (T): HA 4.152 4.152 4.206 -0.054 RESID 70 (T): C 174.865 174.865 174.933 -0.068 RESID 70 (T): CA 63.831 63.831 64.539 -0.708 RESID 70 (T): CB 68.956 68.956 68.933 0.023 RESID 70 (T): H 8.095 8.095 8.074 0.021 RESID 71 (D): N 121.817 121.817 120.324 1.493 RESID 71 (D): HA 4.590 4.590 4.597 -0.007 RESID 71 (D): C 176.746 176.746 176.828 -0.082 RESID 71 (D): CA 54.264 54.264 56.055 -1.791 RESID 71 (D): CB 41.425 41.425 40.956 0.469 RESID 71 (D): H 8.076 8.076 8.309 -0.233 RESID 72 (E): N 123.635 123.635 116.289 7.346 RESID 72 (E): HA 3.993 3.993 4.575 -0.582 RESID 72 (E): C 176.971 176.971 175.265 1.706 RESID 72 (E): CA 58.219 58.219 56.152 2.067 RESID 72 (E): CB 29.702 29.702 32.219 -2.517 RESID 72 (E): H 8.514 8.514 8.160 0.354 RESID 73 (K): N 117.857 117.857 119.858 -2.001 RESID 73 (K): HA 4.643 4.643 4.051 0.592 RESID 73 (K): C 176.508 176.508 174.883 1.625 RESID 73 (K): CA 57.080 57.080 57.358 -0.278 RESID 73 (K): CB 32.203 32.203 31.770 0.433 RESID 73 (K): H 8.423 8.423 7.868 0.555 RESID 74 (D): N 120.580 120.580 113.936 6.644 RESID 74 (D): HA 4.758 4.758 4.746 0.012 RESID 74 (D): C 174.059 174.059 174.887 -0.828 RESID 74 (D): CA 53.279 53.279 52.948 0.331 RESID 74 (D): CB 40.578 40.578 41.219 -0.641 RESID 74 (D): H 7.918 7.918 8.492 -0.574 RESID 75 (F): N 118.513 118.513 120.337 -1.824 RESID 75 (F): HA 5.363 5.363 5.923 -0.560 RESID 75 (F): C 173.038 173.038 175.360 -2.322 RESID 75 (F): CA 55.522 55.522 57.187 -1.665 RESID 75 (F): CB 41.714 41.714 41.011 0.703 RESID 75 (F): H 7.397 7.397 8.003 -0.606 RESID 76 (L): N 116.773 116.773 124.453 -7.680 RESID 76 (L): HA 4.643 4.643 4.716 -0.073 RESID 76 (L): C 177.553 177.553 175.543 2.010 RESID 76 (L): CA 53.619 53.619 54.363 -0.744 RESID 76 (L): CB 45.701 45.701 43.537 2.164 RESID 76 (L): H 8.774 8.774 9.305 -0.531 RESID 77 (Y): N 118.377 118.377 126.516 -8.139 RESID 77 (Y): HA 5.415 5.415 4.941 0.474 RESID 77 (Y): C 175.479 175.479 173.205 2.274 RESID 77 (Y): CA 58.391 58.391 55.415 2.976 RESID 77 (Y): CB 41.100 41.100 40.105 0.995 RESID 77 (Y): H 8.589 8.589 9.339 -0.750 RESID 78 (E): N 123.875 123.875 129.333 -5.458 RESID 78 (E): HA 4.973 4.973 4.864 0.109 RESID 78 (E): C 174.120 174.120 173.610 0.510 RESID 78 (E): CA 54.378 54.378 53.973 0.405 RESID 78 (E): CB 32.640 32.640 33.745 -1.105 RESID 78 (E): H 9.576 9.576 8.896 0.680 RESID 79 (L): N 128.661 128.661 126.570 2.091 RESID 79 (L): HA 5.289 5.289 4.411 0.878 RESID 79 (L): C 174.219 174.219 175.123 -0.904 RESID 79 (L): CA 53.149 53.149 53.804 -0.655 RESID 79 (L): CB 46.630 46.630 43.858 2.772 RESID 79 (L): H 9.139 9.139 8.724 0.415 RESID 80 (H): N 124.886 124.886 122.858 2.028 RESID 80 (H): HA 5.430 5.430 4.868 0.562 RESID 80 (H): C 173.346 173.346 176.019 -2.673 RESID 80 (H): CA 53.149 53.149 54.861 -1.712 RESID 80 (H): CB 30.768 30.768 30.683 0.085 RESID 80 (H): H 8.897 8.897 9.302 -0.405 RESID 81 (I): N 125.173 125.173 124.017 1.156 RESID 81 (I): HA 4.290 4.290 3.802 0.488 RESID 81 (I): C 174.600 174.600 174.260 0.340 RESID 81 (I): CA 60.500 60.500 62.105 -1.605 RESID 81 (I): CB 39.700 39.700 36.980 2.720 RESID 81 (I): H 8.909 8.909 8.156 0.753 N HA C CA CB H RESID 3 (M): -0.828 -0.489 -1.816 2.019 0.505 -0.506 RESID 4 (K): 2.283 0.256 0.682 -1.709 1.744 -0.034 RESID 5 (L): 4.405 -0.855 -0.910 0.366 1.012 0.690 RESID 6 (V): -1.602 0.118 3.694 2.546 -0.852 0.188 RESID 7 (L): -5.849 -0.695 ----- 10.196 -11.015 0.932 RESID 8 (A): ----- ----- -0.510 -0.825 1.194 ----- RESID 9 (K): -5.880 0.204 -2.209 -2.924 0.317 -0.041 RESID 10 (N): 1.489 0.095 -2.249 -2.261 0.988 -0.185 RESID 11 (T): -2.771 0.152 -0.775 -3.352 0.988 -0.274 RESID 12 (R): 2.603 -0.066 0.310 0.280 -0.481 0.607 RESID 13 (K): 2.244 -0.177 0.115 -0.329 2.216 -0.202 RESID 14 (S): 0.340 0.083 -0.924 -1.027 0.223 -0.471 RESID 15 (D): 3.077 -0.070 -0.580 0.338 1.260 0.110 RESID 16 (A): 0.791 0.359 -0.208 -1.900 0.645 -0.039 RESID 17 (K): 1.435 0.160 -0.247 -0.297 3.494 -0.149 RESID 18 (S): -0.733 0.825 -1.978 -0.951 0.066 -0.333 RESID 19 (V): -5.047 -0.068 -2.967 -7.520 4.042 1.127 RESID 20 (E): 0.979 0.637 0.231 -4.761 1.881 0.271 RESID 21 (L): 3.666 -0.499 -0.324 0.697 -3.049 1.108 RESID 22 (E): -3.701 0.287 0.694 0.776 -0.367 1.219 RESID 23 (D): -2.157 0.189 0.312 0.391 -0.012 -1.210 RESID 24 (L): -1.322 -0.165 0.118 -0.669 -0.444 -0.957 RESID 25 (Y): -0.378 1.479 0.170 1.065 -0.360 1.081 RESID 26 (H): 1.022 0.066 -1.557 0.852 -2.052 -0.066 RESID 27 (E): -0.535 0.286 0.630 0.912 0.142 -0.464 RESID 28 (F): 0.210 0.646 0.702 -0.556 0.281 0.609 RESID 29 (S): -0.060 -0.090 -0.671 0.580 0.092 0.515 RESID 30 (E): -1.925 -0.149 0.731 -0.398 -1.127 0.397 RESID 31 (D): -1.129 -0.022 2.064 0.951 -3.320 -0.746 RESID 32 (K): -6.558 -0.544 -0.130 0.538 -4.803 -1.170 RESID 33 (R): -1.647 -0.446 0.174 0.893 -2.307 -1.110 RESID 34 (S): -0.047 -0.004 -0.845 1.222 -1.488 -0.359 RESID 35 (I): 5.038 -0.369 0.309 0.474 -1.418 -2.153 RESID 36 (F): 4.830 -1.424 -1.820 0.153 2.036 -0.755 RESID 37 (Y): -6.676 0.425 1.497 -0.332 -0.038 -1.231 RESID 38 (F): -11.041 0.368 1.614 1.842 3.113 0.674 RESID 39 (A): -7.202 -0.358 3.049 1.504 -3.674 -1.016 RESID 40 (P): ----- ----- -1.945 1.192 -1.427 ----- RESID 41 (T): -11.253 0.333 1.312 -3.543 -0.423 -1.701 RESID 42 (N): 1.369 0.087 -2.287 -1.313 3.782 -1.183 RESID 43 (A): 6.170 0.056 2.374 -0.242 -1.234 1.566 RESID 44 (H): 10.543 -0.518 2.072 4.001 1.147 1.515 RESID 45 (K): -3.865 -0.310 0.831 -0.185 -0.674 0.816 RESID 46 (D): 1.029 0.012 -0.275 -0.351 -0.318 -1.761 RESID 47 (M): -1.553 -0.130 1.702 -2.970 -2.995 -0.590 RESID 48 (L): -1.173 0.051 1.169 0.171 -0.454 -0.156 RESID 49 (K): 0.727 0.548 1.408 -0.106 -0.412 -0.302 RESID 50 (A): -0.380 0.441 0.179 0.544 -0.087 -0.028 RESID 51 (V): 0.197 -0.111 0.624 0.898 0.693 -0.036 RESID 52 (D): 1.874 0.069 -1.111 0.532 0.253 0.983 RESID 53 (F): 1.567 0.133 -0.941 2.011 1.893 0.478 RESID 54 (F): -1.199 -0.574 1.034 4.132 0.542 0.032 RESID 55 (K): 2.909 0.363 2.986 0.820 -0.660 0.669 RESID 56 (E): 2.606 -0.193 0.631 0.338 -1.665 -0.007 RESID 57 (K): -3.203 -0.435 -0.640 -0.502 -1.793 -0.781 RESID 58 (G): -4.186 ----- -0.570 -0.076 ----- -0.659 RESID 59 (H): -0.012 0.485 -2.354 -3.202 1.986 0.253 RESID 60 (T): 8.161 0.456 -2.484 0.721 0.404 0.822 RESID 61 (A): -1.271 0.877 -1.899 -3.140 2.208 -0.739 RESID 62 (Y): -0.626 ----- 0.588 -0.787 -1.650 1.003 RESID 63 (L): -2.569 0.968 1.296 -0.203 1.246 0.966 RESID 64 (D): 0.968 0.334 -0.176 0.977 -0.827 0.535 RESID 65 (E): 0.963 0.673 -0.424 -1.423 -0.848 0.151 RESID 66 (V): 1.683 0.176 0.138 -1.266 1.298 0.462 RESID 67 (R): -0.923 0.038 0.834 0.226 1.456 -0.001 RESID 68 (V): 3.191 -0.267 -0.107 2.239 1.496 0.510 RESID 69 (S): -1.338 0.311 -1.284 -2.927 2.100 0.161 RESID 70 (T): -5.972 -0.054 -0.068 -0.708 0.023 0.021 RESID 71 (D): 1.493 -0.007 -0.082 -1.791 0.469 -0.233 RESID 72 (E): 7.346 -0.582 1.706 2.067 -2.517 0.354 RESID 73 (K): -2.001 0.592 1.625 -0.278 0.433 0.555 RESID 74 (D): 6.644 0.012 -0.828 0.331 -0.641 -0.574 RESID 75 (F): -1.824 -0.560 -2.322 -1.665 0.703 -0.606 RESID 76 (L): -7.680 -0.073 2.010 -0.744 2.164 -0.531 RESID 77 (Y): -8.139 0.474 2.274 2.976 0.995 -0.750 RESID 78 (E): -5.458 0.109 0.510 0.405 -1.105 0.680 RESID 79 (L): 2.091 0.878 -0.904 -0.655 2.772 0.415 RESID 80 (H): 2.028 0.562 -2.673 -1.712 0.085 -0.405 RESID 81 (I): 1.156 0.488 0.340 -1.605 2.720 0.753 DATA CS_STAT_INFO N RMS: 4.019 ppm Count: 78 Average Difference: 0.423 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 78 Average Difference: -0.074 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.432 ppm Count: 79 Average Difference: 0.003 +/- 1.441 ppm DATA CS_STAT_INFO CA RMS: 2.164 ppm Count: 80 Average Difference: 0.115 +/- 2.175 ppm DATA CS_STAT_INFO CB RMS: 2.123 ppm Count: 79 Average Difference: 0.023 +/- 2.136 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 78 Average Difference: 0.014 +/- 0.773 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 120.599 -0.169 RESID 2 (H): HA 4.735 4.735 4.909 -0.174 RESID 2 (H): C 173.884 173.884 174.903 -1.019 RESID 2 (H): CA 55.052 55.052 56.262 -1.210 RESID 2 (H): CB 28.666 28.666 31.064 -2.398 RESID 2 (H): H 8.678 8.678 8.360 0.318 RESID 3 (M): N 122.377 122.377 122.346 0.031 RESID 3 (M): HA 4.207 4.207 4.771 -0.564 RESID 3 (M): C 174.584 174.584 175.637 -1.053 RESID 3 (M): CA 56.550 56.550 54.413 2.137 RESID 3 (M): CB 33.426 33.426 32.776 0.650 RESID 3 (M): H 8.240 8.240 8.768 -0.528 RESID 4 (K): N 123.568 123.568 121.834 1.734 RESID 4 (K): HA 4.839 4.839 4.628 0.211 RESID 4 (K): C 175.906 175.906 174.815 1.091 RESID 4 (K): CA 54.800 54.800 55.820 -1.020 RESID 4 (K): CB 34.900 34.900 33.088 1.812 RESID 4 (K): H 8.351 8.351 8.366 -0.015 RESID 5 (L): N 123.568 123.568 118.907 4.661 RESID 5 (L): HA 4.839 4.839 5.617 -0.778 RESID 5 (L): C 175.900 175.900 176.581 -0.681 RESID 5 (L): CA 53.350 53.350 53.595 -0.245 RESID 5 (L): CB 45.900 45.900 45.809 0.090 RESID 5 (L): H 8.281 8.281 7.653 0.628 RESID 6 (V): N 121.564 121.564 122.302 -0.738 RESID 6 (V): HA 4.426 4.426 4.429 -0.003 RESID 6 (V): C 178.200 178.200 174.816 3.384 RESID 6 (V): CA 63.200 63.200 61.012 2.188 RESID 6 (V): CB 33.200 33.200 34.272 -1.072 RESID 6 (V): H 9.276 9.276 9.231 0.045 RESID 7 (L): N 121.564 121.564 128.316 -6.752 RESID 7 (L): HA 4.426 4.426 4.814 -0.388 RESID 7 (L): CA 63.200 63.200 53.416 9.784 RESID 7 (L): CB 33.200 33.200 42.852 -9.652 RESID 7 (L): H 9.276 9.276 8.559 0.717 RESID 8 (A): C 177.040 177.040 178.383 -1.343 RESID 8 (A): CA 51.701 51.701 52.214 -0.513 RESID 8 (A): CB 20.864 20.864 19.898 0.966 RESID 9 (K): N 119.845 119.845 122.707 -2.862 RESID 9 (K): HA 4.128 4.128 3.881 0.247 RESID 9 (K): C 176.075 176.075 178.670 -2.595 RESID 9 (K): CA 56.761 56.761 59.036 -2.275 RESID 9 (K): CB 32.919 32.919 32.215 0.704 RESID 9 (K): H 8.545 8.545 8.463 0.082 RESID 10 (N): N 119.279 119.279 118.464 0.815 RESID 10 (N): HA 4.645 4.645 4.487 0.158 RESID 10 (N): C 175.443 175.443 176.946 -1.503 RESID 10 (N): CA 53.657 53.657 55.594 -1.937 RESID 10 (N): CB 38.777 38.777 37.716 1.061 RESID 10 (N): H 8.592 8.592 8.817 -0.225 RESID 11 (T): N 111.876 111.876 113.420 -1.544 RESID 11 (T): HA 4.311 4.311 4.124 0.187 RESID 11 (T): C 174.666 174.666 175.349 -0.683 RESID 11 (T): CA 62.044 62.044 64.513 -2.469 RESID 11 (T): CB 69.895 69.895 68.882 1.013 RESID 11 (T): H 8.058 8.058 8.089 -0.031 RESID 12 (R): N 121.152 121.152 120.211 0.941 RESID 12 (R): HA 4.262 4.262 4.333 -0.071 RESID 12 (R): C 176.714 176.714 176.022 0.692 RESID 12 (R): CA 56.822 56.822 56.114 0.708 RESID 12 (R): CB 30.702 30.702 31.348 -0.646 RESID 12 (R): H 8.291 8.291 7.817 0.474 RESID 13 (K): N 120.459 120.459 120.014 0.445 RESID 13 (K): HA 3.896 3.896 4.026 -0.130 RESID 13 (K): C 176.682 176.682 176.584 0.098 RESID 13 (K): CA 56.978 56.978 57.221 -0.243 RESID 13 (K): CB 32.498 32.498 31.007 1.491 RESID 13 (K): H 8.286 8.286 8.410 -0.124 RESID 14 (S): N 114.568 114.568 113.662 0.906 RESID 14 (S): HA 4.371 4.371 4.258 0.113 RESID 14 (S): C 173.990 173.990 174.649 -0.659 RESID 14 (S): CA 58.617 58.617 60.130 -1.513 RESID 14 (S): CB 63.933 63.933 63.877 0.056 RESID 14 (S): H 7.957 7.957 8.405 -0.448 RESID 15 (D): N 121.565 121.565 116.874 4.691 RESID 15 (D): HA 4.601 4.601 4.658 -0.057 RESID 15 (D): C 175.684 175.684 175.547 0.137 RESID 15 (D): CA 54.149 54.149 54.230 -0.081 RESID 15 (D): CB 41.229 41.229 39.511 1.718 RESID 15 (D): H 8.166 8.166 7.766 0.400 RESID 16 (A): N 124.173 124.173 123.166 1.007 RESID 16 (A): HA 4.371 4.371 3.991 0.380 RESID 16 (A): C 177.184 177.184 177.818 -0.634 RESID 16 (A): CA 52.337 52.337 53.665 -1.328 RESID 16 (A): CB 19.359 19.359 19.003 0.356 RESID 16 (A): H 8.163 8.163 8.131 0.032 RESID 17 (K): N 121.152 121.152 119.205 1.947 RESID 17 (K): HA 4.426 4.426 4.093 0.333 RESID 17 (K): C 175.488 175.488 176.990 -1.502 RESID 17 (K): CA 56.205 56.205 57.946 -1.741 RESID 17 (K): CB 34.296 34.296 32.633 1.663 RESID 17 (K): H 8.363 8.363 7.785 0.578 RESID 18 (S): N 116.448 116.448 115.036 1.412 RESID 18 (S): HA 5.355 5.355 4.052 1.303 RESID 18 (S): C 173.887 173.887 175.334 -1.447 RESID 18 (S): CA 57.248 57.248 59.975 -2.727 RESID 18 (S): CB 64.962 64.962 62.602 2.360 RESID 18 (S): H 8.206 8.206 9.076 -0.870 RESID 19 (V): N 117.867 117.867 119.523 -1.656 RESID 19 (V): HA 3.620 3.620 3.692 -0.072 RESID 19 (V): C 174.169 174.169 177.427 -3.258 RESID 19 (V): CA 59.546 59.546 66.170 -6.624 RESID 19 (V): CB 35.902 35.902 32.005 3.897 RESID 19 (V): H 9.086 9.086 7.365 1.721 RESID 20 (E): N 120.843 120.843 120.468 0.375 RESID 20 (E): HA 4.868 4.868 4.214 0.654 RESID 20 (E): C 178.747 178.747 178.678 0.069 RESID 20 (E): CA 54.552 54.552 59.608 -5.056 RESID 20 (E): CB 31.099 31.099 28.655 2.444 RESID 20 (E): H 8.841 8.841 8.807 0.034 RESID 21 (L): N 122.653 122.653 119.387 3.266 RESID 21 (L): HA 3.443 3.443 4.091 -0.648 RESID 21 (L): C 178.799 178.799 179.455 -0.656 RESID 21 (L): CA 58.707 58.707 57.709 0.998 RESID 21 (L): CB 38.571 38.571 41.471 -2.900 RESID 21 (L): H 8.744 8.744 8.108 0.636 RESID 22 (E): N 115.392 115.392 119.499 -4.107 RESID 22 (E): HA 3.989 3.989 3.982 0.007 RESID 22 (E): C 179.328 179.328 179.103 0.225 RESID 22 (E): CA 60.080 60.080 59.657 0.423 RESID 22 (E): CB 28.834 28.834 29.332 -0.498 RESID 22 (E): H 8.744 8.744 7.894 0.850 RESID 23 (D): N 118.597 118.597 120.655 -2.058 RESID 23 (D): HA 4.611 4.611 4.563 0.048 RESID 23 (D): C 179.139 179.139 178.989 0.150 RESID 23 (D): CA 57.519 57.519 57.405 0.114 RESID 23 (D): CB 40.442 40.442 40.575 -0.133 RESID 23 (D): H 7.098 7.098 8.367 -1.269 RESID 24 (L): N 119.869 119.869 120.345 -0.476 RESID 24 (L): HA 3.934 3.934 3.783 0.151 RESID 24 (L): C 179.045 179.045 178.885 0.160 RESID 24 (L): CA 57.549 57.549 58.056 -0.507 RESID 24 (L): CB 41.550 41.550 41.469 0.081 RESID 24 (L): H 7.576 7.576 8.337 -0.761 RESID 25 (Y): N 118.100 118.100 119.079 -0.979 RESID 25 (Y): HA 4.367 4.367 3.111 1.256 RESID 25 (Y): C 177.945 177.945 177.699 0.246 RESID 25 (Y): CA 62.606 62.606 61.596 1.010 RESID 25 (Y): CB 37.948 37.948 38.323 -0.375 RESID 25 (Y): H 8.320 8.320 7.423 0.897 RESID 26 (H): N 119.440 119.440 119.609 -0.169 RESID 26 (H): HA 4.371 4.371 4.364 0.007 RESID 26 (H): C 176.559 176.559 177.848 -1.289 RESID 26 (H): CA 59.519 59.519 59.627 -0.108 RESID 26 (H): CB 28.128 28.128 30.231 -2.103 RESID 26 (H): H 8.383 8.383 8.538 -0.155 RESID 27 (E): N 119.915 119.915 120.209 -0.294 RESID 27 (E): HA 4.258 4.258 3.978 0.280 RESID 27 (E): C 179.163 179.163 178.747 0.416 RESID 27 (E): CA 60.075 60.075 59.087 0.988 RESID 27 (E): CB 29.535 29.535 29.648 -0.114 RESID 27 (E): H 8.288 8.288 8.941 -0.653 RESID 28 (F): N 120.500 120.500 121.001 -0.501 RESID 28 (F): HA 4.972 4.972 4.406 0.566 RESID 28 (F): C 177.386 177.386 177.264 0.122 RESID 28 (F): CA 60.401 60.401 60.840 -0.439 RESID 28 (F): CB 39.568 39.568 39.237 0.331 RESID 28 (F): H 8.568 8.568 7.888 0.680 RESID 29 (S): N 114.306 114.306 114.235 0.071 RESID 29 (S): HA 4.288 4.288 4.189 0.099 RESID 29 (S): C 175.656 175.656 176.300 -0.644 RESID 29 (S): CA 61.058 61.058 60.280 0.778 RESID 29 (S): CB 63.555 63.555 63.215 0.340 RESID 29 (S): H 8.479 8.479 8.015 0.464 RESID 30 (E): N 118.322 118.322 121.703 -3.381 RESID 30 (E): HA 4.092 4.092 4.095 -0.003 RESID 30 (E): C 177.312 177.312 176.573 0.739 RESID 30 (E): CA 57.580 57.580 57.653 -0.073 RESID 30 (E): CB 29.577 29.577 30.371 -0.794 RESID 30 (E): H 8.428 8.428 7.974 0.454 RESID 31 (D): N 115.630 115.630 115.176 0.454 RESID 31 (D): HA 4.810 4.810 4.806 0.004 RESID 31 (D): C 175.723 175.723 173.563 2.160 RESID 31 (D): CA 53.974 53.974 52.992 0.982 RESID 31 (D): CB 40.818 40.818 43.262 -2.444 RESID 31 (D): H 7.303 7.303 7.992 -0.689 RESID 32 (K): N 114.357 114.357 117.675 -3.318 RESID 32 (K): HA 3.827 3.827 4.445 -0.618 RESID 32 (K): C 175.716 175.716 175.444 0.272 RESID 32 (K): CA 56.162 56.162 55.198 0.964 RESID 32 (K): CB 28.381 28.381 34.233 -5.852 RESID 32 (K): H 7.148 7.148 8.342 -1.194 RESID 33 (R): N 120.929 120.929 124.465 -3.536 RESID 33 (R): HA 4.201 4.201 4.580 -0.379 RESID 33 (R): C 173.982 173.982 173.611 0.371 RESID 33 (R): CA 56.194 56.194 55.702 0.492 RESID 33 (R): CB 30.642 30.642 33.477 -2.835 RESID 33 (R): H 7.388 7.388 8.847 -1.459 RESID 34 (S): N 115.867 115.867 114.237 1.630 RESID 34 (S): HA 5.355 5.355 4.949 0.406 RESID 34 (S): C 172.754 172.754 172.662 0.092 RESID 34 (S): CA 58.236 58.236 57.213 1.023 RESID 34 (S): CB 65.212 65.212 66.314 -1.102 RESID 34 (S): H 8.173 8.173 8.264 -0.091 RESID 35 (I): N 119.621 119.621 113.748 5.873 RESID 35 (I): HA 4.863 4.863 5.152 -0.289 RESID 35 (I): C 174.069 174.069 173.585 0.484 RESID 35 (I): CA 59.956 59.956 59.292 0.664 RESID 35 (I): CB 40.655 40.655 41.758 -1.103 RESID 35 (I): H 6.779 6.779 8.535 -1.756 RESID 36 (F): N 124.305 124.305 119.873 4.432 RESID 36 (F): HA 4.453 4.453 5.803 -1.350 RESID 36 (F): C 173.204 173.204 175.059 -1.855 RESID 36 (F): CA 56.416 56.416 56.288 0.128 RESID 36 (F): CB 44.817 44.817 42.537 2.280 RESID 36 (F): H 8.411 8.411 8.788 -0.377 RESID 37 (Y): N 118.743 118.743 125.053 -6.310 RESID 37 (Y): HA 5.570 5.570 5.297 0.273 RESID 37 (Y): C 175.455 175.455 173.917 1.538 RESID 37 (Y): CA 56.518 56.518 56.303 0.215 RESID 37 (Y): CB 40.991 40.991 41.348 -0.357 RESID 37 (Y): H 8.353 8.353 9.527 -1.174 RESID 38 (F): N 119.236 119.236 130.258 -11.022 RESID 38 (F): HA 5.160 5.160 4.582 0.578 RESID 38 (F): C 174.650 174.650 172.897 1.753 RESID 38 (F): CA 56.842 56.842 53.549 3.293 RESID 38 (F): CB 42.619 42.619 38.686 3.933 RESID 38 (F): H 9.756 9.756 8.935 0.821 RESID 39 (A): N 122.516 122.516 130.110 -7.594 RESID 39 (A): HA 4.540 4.540 4.801 -0.261 RESID 39 (A): C 177.042 177.042 174.317 2.725 RESID 39 (A): CA 50.843 50.843 49.433 1.410 RESID 39 (A): CB 18.578 18.578 22.267 -3.689 RESID 39 (A): H 7.738 7.738 9.014 -1.276 RESID 40 (P): C 175.411 175.411 177.079 -1.668 RESID 40 (P): CA 64.288 64.288 62.862 1.426 RESID 40 (P): CB 31.104 31.104 33.161 -2.057 RESID 41 (T): N 105.878 105.878 116.591 -10.713 RESID 41 (T): HA 4.190 4.190 3.879 0.311 RESID 41 (T): C 176.400 176.400 175.596 0.804 RESID 41 (T): CA 61.937 61.937 64.859 -2.922 RESID 41 (T): CB 68.331 68.331 68.864 -0.533 RESID 41 (T): H 6.715 6.715 8.303 -1.588 RESID 42 (N): N 118.863 118.863 118.656 0.207 RESID 42 (N): HA 4.535 4.535 4.490 0.045 RESID 42 (N): C 173.764 173.764 175.687 -1.923 RESID 42 (N): CA 54.176 54.176 55.662 -1.486 RESID 42 (N): CB 41.715 41.715 37.964 3.751 RESID 42 (N): H 7.153 7.153 8.507 -1.354 RESID 43 (A): N 126.174 126.174 119.595 6.579 RESID 43 (A): HA 4.425 4.425 4.436 -0.011 RESID 43 (A): C 179.308 179.308 176.580 2.728 RESID 43 (A): CA 51.982 51.982 52.225 -0.243 RESID 43 (A): CB 18.294 18.294 19.502 -1.208 RESID 43 (A): H 9.465 9.465 7.851 1.614 RESID 44 (H): N 126.251 126.251 116.006 10.245 RESID 44 (H): HA 3.827 3.827 4.205 -0.378 RESID 44 (H): C 177.407 177.407 175.230 2.177 RESID 44 (H): CA 61.025 61.025 57.155 3.870 RESID 44 (H): CB 28.630 28.630 27.341 1.289 RESID 44 (H): H 9.407 9.407 8.213 1.194 RESID 45 (K): N 114.990 114.990 118.881 -3.891 RESID 45 (K): HA 3.883 3.883 4.317 -0.434 RESID 45 (K): C 178.284 178.284 177.564 0.720 RESID 45 (K): CA 59.249 59.249 58.826 0.423 RESID 45 (K): CB 31.834 31.834 32.692 -0.858 RESID 45 (K): H 8.960 8.960 8.082 0.878 RESID 46 (D): N 120.411 120.411 119.524 0.887 RESID 46 (D): HA 4.426 4.426 4.436 -0.010 RESID 46 (D): C 177.773 177.773 178.105 -0.332 RESID 46 (D): CA 57.016 57.016 57.452 -0.436 RESID 46 (D): CB 39.897 39.897 40.239 -0.342 RESID 46 (D): H 6.777 6.777 8.579 -1.802 RESID 47 (M): N 118.178 118.178 119.011 -0.833 RESID 47 (M): HA 3.879 3.879 4.308 -0.429 RESID 47 (M): C 179.499 179.499 177.679 1.820 RESID 47 (M): CA 56.052 56.052 59.399 -3.347 RESID 47 (M): CB 29.601 29.601 32.753 -3.152 RESID 47 (M): H 7.367 7.367 8.214 -0.847 RESID 48 (L): N 117.665 117.665 118.667 -1.002 RESID 48 (L): HA 3.847 3.847 3.836 0.011 RESID 48 (L): C 179.843 179.843 178.831 1.012 RESID 48 (L): CA 57.580 57.580 57.426 0.154 RESID 48 (L): CB 40.953 40.953 41.488 -0.535 RESID 48 (L): H 7.672 7.672 7.773 -0.101 RESID 49 (K): N 119.326 119.326 118.493 0.833 RESID 49 (K): HA 4.127 4.127 3.548 0.579 RESID 49 (K): C 179.684 179.684 178.374 1.310 RESID 49 (K): CA 58.799 58.799 58.907 -0.108 RESID 49 (K): CB 31.453 31.453 31.856 -0.403 RESID 49 (K): H 7.420 7.420 7.823 -0.403 RESID 50 (A): N 122.022 122.022 122.834 -0.812 RESID 50 (A): HA 4.043 4.043 3.419 0.624 RESID 50 (A): C 178.818 178.818 178.465 0.353 RESID 50 (A): CA 55.169 55.169 54.439 0.730 RESID 50 (A): CB 17.300 17.300 17.510 -0.210 RESID 50 (A): H 7.551 7.551 7.953 -0.402 RESID 51 (V): N 118.165 118.165 117.974 0.191 RESID 51 (V): HA 3.442 3.442 3.456 -0.014 RESID 51 (V): C 178.646 178.646 177.951 0.695 RESID 51 (V): CA 67.206 67.206 66.270 0.936 RESID 51 (V): CB 31.453 31.453 30.744 0.709 RESID 51 (V): H 7.226 7.226 7.225 0.001 RESID 52 (D): N 122.298 122.298 120.368 1.930 RESID 52 (D): HA 4.371 4.371 4.287 0.084 RESID 52 (D): C 177.898 177.898 179.055 -1.157 RESID 52 (D): CA 57.571 57.571 57.036 0.534 RESID 52 (D): CB 40.386 40.386 40.142 0.244 RESID 52 (D): H 8.232 8.232 7.189 1.043 RESID 53 (F): N 121.541 121.541 119.626 1.915 RESID 53 (F): HA 4.321 4.321 4.325 -0.004 RESID 53 (F): C 177.224 177.224 177.936 -0.712 RESID 53 (F): CA 61.080 61.080 59.583 1.497 RESID 53 (F): CB 39.700 39.700 37.897 1.803 RESID 53 (F): H 8.240 8.240 7.759 0.481 RESID 54 (F): N 115.925 115.925 117.070 -1.145 RESID 54 (F): HA 3.655 3.655 4.207 -0.552 RESID 54 (F): C 178.269 178.269 177.226 1.043 RESID 54 (F): CA 64.200 64.200 59.526 4.674 RESID 54 (F): CB 38.578 38.578 37.846 0.732 RESID 54 (F): H 7.755 7.755 7.823 -0.068 RESID 55 (K): N 120.251 120.251 118.189 2.062 RESID 55 (K): HA 4.426 4.426 4.093 0.333 RESID 55 (K): C 181.484 181.484 178.727 2.757 RESID 55 (K): CA 59.629 59.629 58.301 1.328 RESID 55 (K): CB 31.739 31.739 32.314 -0.575 RESID 55 (K): H 8.213 8.213 7.417 0.796 RESID 56 (E): N 120.146 120.146 118.283 1.863 RESID 56 (E): HA 3.993 3.993 4.159 -0.166 RESID 56 (E): C 178.085 178.085 177.117 0.968 RESID 56 (E): CA 58.788 58.788 58.727 0.061 RESID 56 (E): CB 28.596 28.596 30.206 -1.610 RESID 56 (E): H 7.850 7.850 7.844 0.006 RESID 57 (K): N 115.940 115.940 119.113 -3.173 RESID 57 (K): HA 4.103 4.103 4.497 -0.394 RESID 57 (K): C 176.225 176.225 176.405 -0.180 RESID 57 (K): CA 54.572 54.572 55.135 -0.563 RESID 57 (K): CB 32.036 32.036 33.818 -1.782 RESID 57 (K): H 7.019 7.019 7.822 -0.803 RESID 58 (G): N 106.593 106.593 111.711 -5.118 RESID 58 (G): C 174.350 174.350 174.666 -0.316 RESID 58 (G): CA 45.500 45.500 45.026 0.474 RESID 58 (G): H 7.883 7.883 8.764 -0.881 RESID 59 (H): N 117.962 117.962 118.164 -0.202 RESID 59 (H): HA 4.867 4.867 4.361 0.506 RESID 59 (H): C 173.271 173.271 175.457 -2.186 RESID 59 (H): CA 54.778 54.778 57.065 -2.287 RESID 59 (H): CB 31.685 31.685 30.756 0.929 RESID 59 (H): H 8.218 8.218 7.743 0.475 RESID 60 (T): N 119.624 119.624 113.112 6.512 RESID 60 (T): HA 4.430 4.430 4.143 0.287 RESID 60 (T): C 171.430 171.430 174.150 -2.720 RESID 60 (T): CA 63.480 63.480 62.353 1.127 RESID 60 (T): CB 69.761 69.761 69.785 -0.024 RESID 60 (T): H 8.780 8.780 7.756 1.024 RESID 61 (A): N 126.706 126.706 128.935 -2.229 RESID 61 (A): HA 5.246 5.246 4.470 0.776 RESID 61 (A): C 174.753 174.753 176.482 -1.729 RESID 61 (A): CA 49.772 49.772 53.397 -3.625 RESID 61 (A): CB 22.889 22.889 20.419 2.470 RESID 61 (A): H 7.795 7.795 8.850 -1.055 RESID 62 (Y): N 117.859 117.859 115.691 2.168 RESID 62 (Y): C 173.431 173.431 172.970 0.461 RESID 62 (Y): CA 56.647 56.647 57.383 -0.736 RESID 62 (Y): CB 40.549 40.549 42.249 -1.700 RESID 62 (Y): H 8.711 8.711 7.849 0.862 RESID 63 (L): N 125.044 125.044 125.700 -0.656 RESID 63 (L): HA 5.411 5.411 4.921 0.490 RESID 63 (L): C 175.319 175.319 173.877 1.442 RESID 63 (L): CA 53.230 53.230 53.212 0.018 RESID 63 (L): CB 45.701 45.701 45.030 0.671 RESID 63 (L): H 8.746 8.746 7.544 1.202 RESID 64 (D): N 125.463 125.463 123.621 1.842 RESID 64 (D): HA 5.199 5.199 4.896 0.303 RESID 64 (D): C 174.512 174.512 174.546 -0.034 RESID 64 (D): CA 52.700 52.700 51.977 0.723 RESID 64 (D): CB 43.954 43.954 44.733 -0.779 RESID 64 (D): H 9.293 9.293 8.923 0.370 RESID 65 (E): N 120.711 120.711 119.294 1.417 RESID 65 (E): HA 5.067 5.067 4.485 0.582 RESID 65 (E): C 175.652 175.652 176.312 -0.660 RESID 65 (E): CA 55.643 55.643 56.107 -0.464 RESID 65 (E): CB 30.455 30.455 31.281 -0.826 RESID 65 (E): H 8.715 8.715 8.555 0.160 RESID 66 (V): N 122.936 122.936 117.664 5.272 RESID 66 (V): HA 4.430 4.430 4.279 0.151 RESID 66 (V): C 175.065 175.065 176.044 -0.979 RESID 66 (V): CA 60.991 60.991 60.921 0.070 RESID 66 (V): CB 34.280 34.280 32.755 1.525 RESID 66 (V): H 9.156 9.156 8.583 0.573 RESID 67 (R): N 126.104 126.104 120.680 5.424 RESID 67 (R): HA 4.541 4.541 4.169 0.372 RESID 67 (R): C 176.708 176.708 177.974 -1.266 RESID 67 (R): CA 56.080 56.080 58.978 -2.898 RESID 67 (R): CB 30.908 30.908 30.020 0.888 RESID 67 (R): H 8.734 8.734 8.690 0.044 RESID 68 (V): N 120.707 120.707 113.195 7.512 RESID 68 (V): HA 4.152 4.152 4.129 0.023 RESID 68 (V): C 175.931 175.931 175.661 0.270 RESID 68 (V): CA 62.776 62.776 63.034 -0.258 RESID 68 (V): CB 32.489 32.489 31.130 1.359 RESID 68 (V): H 8.384 8.384 7.809 0.575 RESID 69 (S): N 116.156 116.156 116.753 -0.597 RESID 69 (S): HA 4.693 4.693 4.671 0.022 RESID 69 (S): C 174.544 174.544 174.383 0.161 RESID 69 (S): CA 57.754 57.754 58.878 -1.124 RESID 69 (S): CB 64.831 64.831 61.883 2.948 RESID 69 (S): H 8.067 8.067 8.418 -0.351 RESID 70 (T): N 110.753 110.753 113.417 -2.664 RESID 70 (T): HA 4.152 4.152 4.411 -0.259 RESID 70 (T): C 174.865 174.865 175.536 -0.671 RESID 70 (T): CA 63.831 63.831 63.020 0.811 RESID 70 (T): CB 68.956 68.956 69.889 -0.933 RESID 70 (T): H 8.095 8.095 7.954 0.141 RESID 71 (D): N 121.817 121.817 122.008 -0.191 RESID 71 (D): HA 4.590 4.590 4.609 -0.019 RESID 71 (D): C 176.746 176.746 177.363 -0.617 RESID 71 (D): CA 54.264 54.264 56.659 -2.395 RESID 71 (D): CB 41.425 41.425 40.952 0.473 RESID 71 (D): H 8.076 8.076 8.356 -0.280 RESID 72 (E): N 123.635 123.635 115.645 7.990 RESID 72 (E): HA 3.993 3.993 4.572 -0.579 RESID 72 (E): C 176.971 176.971 175.378 1.593 RESID 72 (E): CA 58.219 58.219 56.193 2.026 RESID 72 (E): CB 29.702 29.702 31.945 -2.243 RESID 72 (E): H 8.514 8.514 8.128 0.386 RESID 73 (K): N 117.857 117.857 116.967 0.890 RESID 73 (K): HA 4.643 4.643 4.029 0.614 RESID 73 (K): C 176.508 176.508 174.963 1.545 RESID 73 (K): CA 57.080 57.080 57.545 -0.465 RESID 73 (K): CB 32.203 32.203 30.875 1.328 RESID 73 (K): H 8.423 8.423 7.808 0.615 RESID 74 (D): N 120.580 120.580 116.217 4.363 RESID 74 (D): HA 4.758 4.758 5.025 -0.267 RESID 74 (D): C 174.059 174.059 176.352 -2.293 RESID 74 (D): CA 53.279 53.279 55.208 -1.929 RESID 74 (D): CB 40.578 40.578 42.308 -1.730 RESID 74 (D): H 7.918 7.918 7.808 0.110 RESID 75 (F): N 118.513 118.513 119.627 -1.114 RESID 75 (F): HA 5.363 5.363 5.388 -0.025 RESID 75 (F): C 173.038 173.038 175.198 -2.160 RESID 75 (F): CA 55.522 55.522 57.310 -1.788 RESID 75 (F): CB 41.714 41.714 40.591 1.123 RESID 75 (F): H 7.397 7.397 7.648 -0.251 RESID 76 (L): N 116.773 116.773 123.875 -7.102 RESID 76 (L): HA 4.643 4.643 4.636 0.007 RESID 76 (L): C 177.553 177.553 175.869 1.684 RESID 76 (L): CA 53.619 53.619 54.648 -1.029 RESID 76 (L): CB 45.701 45.701 43.403 2.298 RESID 76 (L): H 8.774 8.774 9.264 -0.490 RESID 77 (Y): N 118.377 118.377 125.325 -6.948 RESID 77 (Y): HA 5.415 5.415 4.770 0.645 RESID 77 (Y): C 175.479 175.479 173.305 2.174 RESID 77 (Y): CA 58.391 58.391 55.768 2.623 RESID 77 (Y): CB 41.100 41.100 40.103 0.997 RESID 77 (Y): H 8.589 8.589 9.244 -0.655 RESID 78 (E): N 123.875 123.875 129.475 -5.600 RESID 78 (E): HA 4.973 4.973 4.908 0.065 RESID 78 (E): C 174.120 174.120 173.834 0.286 RESID 78 (E): CA 54.378 54.378 53.902 0.476 RESID 78 (E): CB 32.640 32.640 33.441 -0.800 RESID 78 (E): H 9.576 9.576 8.690 0.886 RESID 79 (L): N 128.661 128.661 126.340 2.321 RESID 79 (L): HA 5.289 5.289 4.399 0.890 RESID 79 (L): C 174.219 174.219 175.389 -1.170 RESID 79 (L): CA 53.149 53.149 53.807 -0.658 RESID 79 (L): CB 46.630 46.630 44.469 2.161 RESID 79 (L): H 9.139 9.139 8.760 0.379 RESID 80 (H): N 124.886 124.886 121.510 3.376 RESID 80 (H): HA 5.430 5.430 4.833 0.597 RESID 80 (H): C 173.346 173.346 176.563 -3.217 RESID 80 (H): CA 53.149 53.149 54.812 -1.663 RESID 80 (H): CB 30.768 30.768 30.920 -0.152 RESID 80 (H): H 8.897 8.897 8.831 0.066 RESID 81 (I): N 125.173 125.173 122.310 2.863 RESID 81 (I): HA 4.290 4.290 3.485 0.805 RESID 81 (I): C 174.600 174.600 175.719 -1.119 RESID 81 (I): CA 60.500 60.500 64.180 -3.680 RESID 81 (I): CB 39.700 39.700 37.657 2.042 RESID 81 (I): H 8.909 8.909 8.668 0.241 N HA C CA CB H RESID 3 (M): 0.031 -0.564 -1.053 2.137 0.650 -0.528 RESID 4 (K): 1.734 0.211 1.091 -1.020 1.812 -0.015 RESID 5 (L): 4.661 -0.778 -0.681 -0.245 0.090 0.628 RESID 6 (V): -0.738 -0.003 3.384 2.188 -1.072 0.045 RESID 7 (L): -6.752 -0.388 ----- 9.784 -9.652 0.717 RESID 8 (A): ----- ----- -1.343 -0.513 0.966 ----- RESID 9 (K): -2.862 0.247 -2.595 -2.275 0.704 0.082 RESID 10 (N): 0.815 0.158 -1.503 -1.937 1.061 -0.225 RESID 11 (T): -1.544 0.187 -0.683 -2.469 1.013 -0.031 RESID 12 (R): 0.941 -0.071 0.692 0.708 -0.646 0.474 RESID 13 (K): 0.445 -0.130 0.098 -0.243 1.491 -0.124 RESID 14 (S): 0.906 0.113 -0.659 -1.513 0.056 -0.448 RESID 15 (D): 4.691 -0.057 0.137 -0.081 1.718 0.400 RESID 16 (A): 1.007 0.380 -0.634 -1.328 0.356 0.032 RESID 17 (K): 1.947 0.333 -1.502 -1.741 1.663 0.578 RESID 18 (S): 1.412 1.303 -1.447 -2.727 2.360 -0.870 RESID 19 (V): -1.656 -0.072 -3.258 -6.624 3.897 1.721 RESID 20 (E): 0.375 0.654 0.069 -5.056 2.444 0.034 RESID 21 (L): 3.266 -0.648 -0.656 0.998 -2.900 0.636 RESID 22 (E): -4.107 0.007 0.225 0.423 -0.498 0.850 RESID 23 (D): -2.058 0.048 0.150 0.114 -0.133 -1.269 RESID 24 (L): -0.476 0.151 0.160 -0.507 0.081 -0.761 RESID 25 (Y): -0.979 1.256 0.246 1.010 -0.375 0.897 RESID 26 (H): -0.169 0.007 -1.289 -0.108 -2.103 -0.155 RESID 27 (E): -0.294 0.280 0.416 0.988 -0.114 -0.653 RESID 28 (F): -0.501 0.566 0.122 -0.439 0.331 0.680 RESID 29 (S): 0.071 0.099 -0.644 0.778 0.340 0.464 RESID 30 (E): -3.381 -0.003 0.739 -0.073 -0.794 0.454 RESID 31 (D): 0.454 0.004 2.160 0.982 -2.444 -0.689 RESID 32 (K): -3.318 -0.618 0.272 0.964 -5.852 -1.194 RESID 33 (R): -3.536 -0.379 0.371 0.492 -2.835 -1.459 RESID 34 (S): 1.630 0.406 0.092 1.023 -1.102 -0.091 RESID 35 (I): 5.873 -0.289 0.484 0.664 -1.103 -1.756 RESID 36 (F): 4.432 -1.350 -1.855 0.128 2.280 -0.377 RESID 37 (Y): -6.310 0.273 1.538 0.215 -0.357 -1.174 RESID 38 (F): -11.022 0.578 1.753 3.293 3.933 0.821 RESID 39 (A): -7.594 -0.261 2.725 1.410 -3.689 -1.276 RESID 40 (P): ----- ----- -1.668 1.426 -2.057 ----- RESID 41 (T): -10.713 0.311 0.804 -2.922 -0.533 -1.588 RESID 42 (N): 0.207 0.045 -1.923 -1.486 3.751 -1.354 RESID 43 (A): 6.579 -0.011 2.728 -0.243 -1.208 1.614 RESID 44 (H): 10.245 -0.378 2.177 3.870 1.289 1.194 RESID 45 (K): -3.891 -0.434 0.720 0.423 -0.858 0.878 RESID 46 (D): 0.887 -0.010 -0.332 -0.436 -0.342 -1.802 RESID 47 (M): -0.833 -0.429 1.820 -3.347 -3.152 -0.847 RESID 48 (L): -1.002 0.011 1.012 0.154 -0.535 -0.101 RESID 49 (K): 0.833 0.579 1.310 -0.108 -0.403 -0.403 RESID 50 (A): -0.812 0.624 0.353 0.730 -0.210 -0.402 RESID 51 (V): 0.191 -0.014 0.695 0.936 0.709 0.001 RESID 52 (D): 1.930 0.084 -1.157 0.534 0.244 1.043 RESID 53 (F): 1.915 -0.004 -0.712 1.497 1.803 0.481 RESID 54 (F): -1.145 -0.552 1.043 4.674 0.732 -0.068 RESID 55 (K): 2.062 0.333 2.757 1.328 -0.575 0.796 RESID 56 (E): 1.863 -0.166 0.968 0.061 -1.610 0.006 RESID 57 (K): -3.173 -0.394 -0.180 -0.563 -1.782 -0.803 RESID 58 (G): -5.118 ----- -0.316 0.474 ----- -0.881 RESID 59 (H): -0.202 0.506 -2.186 -2.287 0.929 0.475 RESID 60 (T): 6.512 0.287 -2.720 1.127 -0.024 1.024 RESID 61 (A): -2.229 0.776 -1.729 -3.625 2.470 -1.055 RESID 62 (Y): 2.168 ----- 0.461 -0.736 -1.700 0.862 RESID 63 (L): -0.656 0.490 1.442 0.018 0.671 1.202 RESID 64 (D): 1.842 0.303 -0.034 0.723 -0.779 0.370 RESID 65 (E): 1.417 0.582 -0.660 -0.464 -0.826 0.160 RESID 66 (V): 5.272 0.151 -0.979 0.070 1.525 0.573 RESID 67 (R): 5.424 0.372 -1.266 -2.898 0.888 0.044 RESID 68 (V): 7.512 0.023 0.270 -0.258 1.359 0.575 RESID 69 (S): -0.597 0.022 0.161 -1.124 2.948 -0.351 RESID 70 (T): -2.664 -0.259 -0.671 0.811 -0.933 0.141 RESID 71 (D): -0.191 -0.019 -0.617 -2.395 0.473 -0.280 RESID 72 (E): 7.990 -0.579 1.593 2.026 -2.243 0.386 RESID 73 (K): 0.890 0.614 1.545 -0.465 1.328 0.615 RESID 74 (D): 4.363 -0.267 -2.293 -1.929 -1.730 0.110 RESID 75 (F): -1.114 -0.025 -2.160 -1.788 1.123 -0.251 RESID 76 (L): -7.102 0.007 1.684 -1.029 2.298 -0.490 RESID 77 (Y): -6.948 0.645 2.174 2.623 0.997 -0.655 RESID 78 (E): -5.600 0.065 0.286 0.476 -0.800 0.886 RESID 79 (L): 2.321 0.890 -1.170 -0.658 2.161 0.379 RESID 80 (H): 3.376 0.597 -3.217 -1.663 -0.152 0.066 RESID 81 (I): 2.863 0.805 -1.119 -3.680 2.042 0.241 DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 78 Average Difference: -0.024 +/- 3.970 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 78 Average Difference: -0.087 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.435 ppm Count: 79 Average Difference: 0.063 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 2.147 ppm Count: 80 Average Difference: 0.149 +/- 2.156 ppm DATA CS_STAT_INFO CB RMS: 2.070 ppm Count: 79 Average Difference: 0.045 +/- 2.082 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 78 Average Difference: 0.006 +/- 0.782 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 121.863 -1.433 RESID 2 (H): HA 4.735 4.735 4.777 -0.042 RESID 2 (H): C 173.884 173.884 174.507 -0.623 RESID 2 (H): CA 55.052 55.052 56.236 -1.185 RESID 2 (H): CB 28.666 28.666 30.529 -1.863 RESID 2 (H): H 8.678 8.678 8.350 0.328 RESID 3 (M): N 122.377 122.377 124.130 -1.753 RESID 3 (M): HA 4.207 4.207 4.623 -0.416 RESID 3 (M): C 174.584 174.584 175.118 -0.534 RESID 3 (M): CA 56.550 56.550 55.063 1.487 RESID 3 (M): CB 33.426 33.426 33.179 0.247 RESID 3 (M): H 8.240 8.240 8.604 -0.364 RESID 4 (K): N 123.568 123.568 116.841 6.727 RESID 4 (K): HA 4.839 4.839 3.907 0.932 RESID 4 (K): C 175.906 175.906 174.449 1.457 RESID 4 (K): CA 54.800 54.800 56.769 -1.969 RESID 4 (K): CB 34.900 34.900 30.332 4.568 RESID 4 (K): H 8.351 8.351 8.564 -0.213 RESID 5 (L): N 123.568 123.568 111.835 11.733 RESID 5 (L): HA 4.839 4.839 4.836 0.003 RESID 5 (L): C 175.900 175.900 175.185 0.715 RESID 5 (L): CA 53.350 53.350 52.496 0.854 RESID 5 (L): CB 45.900 45.900 45.350 0.550 RESID 5 (L): H 8.281 8.281 7.247 1.034 RESID 6 (V): N 121.564 121.564 118.626 2.938 RESID 6 (V): HA 4.426 4.426 4.291 0.135 RESID 6 (V): C 178.200 178.200 174.639 3.561 RESID 6 (V): CA 63.200 63.200 60.704 2.496 RESID 6 (V): CB 33.200 33.200 34.901 -1.701 RESID 6 (V): H 9.276 9.276 8.264 1.012 RESID 7 (L): N 121.564 121.564 125.724 -4.160 RESID 7 (L): HA 4.426 4.426 5.292 -0.866 RESID 7 (L): CA 63.200 63.200 53.186 10.014 RESID 7 (L): CB 33.200 33.200 45.673 -12.473 RESID 7 (L): H 9.276 9.276 8.537 0.739 RESID 8 (A): C 177.040 177.040 176.838 0.202 RESID 8 (A): CA 51.701 51.701 52.110 -0.409 RESID 8 (A): CB 20.864 20.864 19.937 0.927 RESID 9 (K): N 119.845 119.845 121.290 -1.445 RESID 9 (K): HA 4.128 4.128 4.255 -0.127 RESID 9 (K): C 176.075 176.075 176.954 -0.879 RESID 9 (K): CA 56.761 56.761 57.897 -1.136 RESID 9 (K): CB 32.919 32.919 32.215 0.704 RESID 9 (K): H 8.545 8.545 8.692 -0.147 RESID 10 (N): N 119.279 119.279 119.261 0.018 RESID 10 (N): HA 4.645 4.645 4.546 0.099 RESID 10 (N): C 175.443 175.443 177.120 -1.677 RESID 10 (N): CA 53.657 53.657 55.901 -2.244 RESID 10 (N): CB 38.777 38.777 38.286 0.491 RESID 10 (N): H 8.592 8.592 8.280 0.312 RESID 11 (T): N 111.876 111.876 113.184 -1.308 RESID 11 (T): HA 4.311 4.311 4.402 -0.091 RESID 11 (T): C 174.666 174.666 175.272 -0.606 RESID 11 (T): CA 62.044 62.044 64.253 -2.209 RESID 11 (T): CB 69.895 69.895 69.305 0.590 RESID 11 (T): H 8.058 8.058 8.193 -0.135 RESID 12 (R): N 121.152 121.152 121.284 -0.132 RESID 12 (R): HA 4.262 4.262 4.420 -0.158 RESID 12 (R): C 176.714 176.714 176.101 0.613 RESID 12 (R): CA 56.822 56.822 56.081 0.741 RESID 12 (R): CB 30.702 30.702 31.310 -0.608 RESID 12 (R): H 8.291 8.291 8.115 0.176 RESID 13 (K): N 120.459 120.459 120.133 0.326 RESID 13 (K): HA 3.896 3.896 4.100 -0.204 RESID 13 (K): C 176.682 176.682 176.233 0.449 RESID 13 (K): CA 56.978 56.978 57.171 -0.193 RESID 13 (K): CB 32.498 32.498 31.401 1.097 RESID 13 (K): H 8.286 8.286 8.489 -0.203 RESID 14 (S): N 114.568 114.568 115.414 -0.846 RESID 14 (S): HA 4.371 4.371 4.344 0.027 RESID 14 (S): C 173.990 173.990 175.268 -1.278 RESID 14 (S): CA 58.617 58.617 59.023 -0.406 RESID 14 (S): CB 63.933 63.933 63.741 0.192 RESID 14 (S): H 7.957 7.957 8.304 -0.347 RESID 15 (D): N 121.565 121.565 119.108 2.457 RESID 15 (D): HA 4.601 4.601 4.737 -0.136 RESID 15 (D): C 175.684 175.684 176.063 -0.379 RESID 15 (D): CA 54.149 54.149 53.986 0.163 RESID 15 (D): CB 41.229 41.229 40.212 1.017 RESID 15 (D): H 8.166 8.166 8.432 -0.266 RESID 16 (A): N 124.173 124.173 123.095 1.078 RESID 16 (A): HA 4.371 4.371 4.015 0.356 RESID 16 (A): C 177.184 177.184 177.615 -0.431 RESID 16 (A): CA 52.337 52.337 53.331 -0.994 RESID 16 (A): CB 19.359 19.359 19.112 0.247 RESID 16 (A): H 8.163 8.163 8.085 0.078 RESID 17 (K): N 121.152 121.152 119.051 2.101 RESID 17 (K): HA 4.426 4.426 4.142 0.284 RESID 17 (K): C 175.488 175.488 176.607 -1.119 RESID 17 (K): CA 56.205 56.205 57.325 -1.121 RESID 17 (K): CB 34.296 34.296 32.849 1.447 RESID 17 (K): H 8.363 8.363 7.762 0.601 RESID 18 (S): N 116.448 116.448 117.058 -0.610 RESID 18 (S): HA 5.355 5.355 4.285 1.070 RESID 18 (S): C 173.887 173.887 175.430 -1.543 RESID 18 (S): CA 57.248 57.248 59.667 -2.419 RESID 18 (S): CB 64.962 64.962 61.936 3.026 RESID 18 (S): H 8.206 8.206 8.992 -0.786 RESID 19 (V): N 117.867 117.867 115.167 2.700 RESID 19 (V): HA 3.620 3.620 4.105 -0.485 RESID 19 (V): C 174.169 174.169 176.947 -2.778 RESID 19 (V): CA 59.546 59.546 64.221 -4.675 RESID 19 (V): CB 35.902 35.902 32.137 3.765 RESID 19 (V): H 9.086 9.086 7.591 1.495 RESID 20 (E): N 120.843 120.843 122.200 -1.357 RESID 20 (E): HA 4.868 4.868 4.339 0.529 RESID 20 (E): C 178.747 178.747 178.540 0.207 RESID 20 (E): CA 54.552 54.552 59.465 -4.913 RESID 20 (E): CB 31.099 31.099 28.734 2.365 RESID 20 (E): H 8.841 8.841 8.886 -0.045 RESID 21 (L): N 122.653 122.653 119.501 3.152 RESID 21 (L): HA 3.443 3.443 4.187 -0.744 RESID 21 (L): C 178.799 178.799 179.038 -0.239 RESID 21 (L): CA 58.707 58.707 57.884 0.823 RESID 21 (L): CB 38.571 38.571 41.501 -2.930 RESID 21 (L): H 8.744 8.744 8.216 0.528 RESID 22 (E): N 115.392 115.392 119.619 -4.227 RESID 22 (E): HA 3.989 3.989 4.135 -0.146 RESID 22 (E): C 179.328 179.328 179.222 0.106 RESID 22 (E): CA 60.080 60.080 59.613 0.467 RESID 22 (E): CB 28.834 28.834 29.399 -0.566 RESID 22 (E): H 8.744 8.744 8.136 0.608 RESID 23 (D): N 118.597 118.597 121.065 -2.468 RESID 23 (D): HA 4.611 4.611 4.484 0.127 RESID 23 (D): C 179.139 179.139 178.843 0.296 RESID 23 (D): CA 57.519 57.519 57.288 0.232 RESID 23 (D): CB 40.442 40.442 40.523 -0.081 RESID 23 (D): H 7.098 7.098 8.618 -1.520 RESID 24 (L): N 119.869 119.869 121.651 -1.782 RESID 24 (L): HA 3.934 3.934 3.981 -0.047 RESID 24 (L): C 179.045 179.045 179.089 -0.044 RESID 24 (L): CA 57.549 57.549 58.538 -0.989 RESID 24 (L): CB 41.550 41.550 41.772 -0.222 RESID 24 (L): H 7.576 7.576 8.675 -1.099 RESID 25 (Y): N 118.100 118.100 118.858 -0.758 RESID 25 (Y): HA 4.367 4.367 3.318 1.049 RESID 25 (Y): C 177.945 177.945 177.684 0.261 RESID 25 (Y): CA 62.606 62.606 61.390 1.216 RESID 25 (Y): CB 37.948 37.948 38.195 -0.247 RESID 25 (Y): H 8.320 8.320 7.763 0.557 RESID 26 (H): N 119.440 119.440 116.389 3.051 RESID 26 (H): HA 4.371 4.371 4.579 -0.208 RESID 26 (H): C 176.559 176.559 177.889 -1.330 RESID 26 (H): CA 59.519 59.519 59.779 -0.260 RESID 26 (H): CB 28.128 28.128 30.046 -1.918 RESID 26 (H): H 8.383 8.383 8.442 -0.059 RESID 27 (E): N 119.915 119.915 121.948 -2.033 RESID 27 (E): HA 4.258 4.258 3.997 0.261 RESID 27 (E): C 179.163 179.163 178.291 0.872 RESID 27 (E): CA 60.075 60.075 59.359 0.716 RESID 27 (E): CB 29.535 29.535 29.343 0.192 RESID 27 (E): H 8.288 8.288 8.916 -0.628 RESID 28 (F): N 120.500 120.500 120.144 0.356 RESID 28 (F): HA 4.972 4.972 4.242 0.730 RESID 28 (F): C 177.386 177.386 176.483 0.903 RESID 28 (F): CA 60.401 60.401 61.061 -0.660 RESID 28 (F): CB 39.568 39.568 39.080 0.488 RESID 28 (F): H 8.568 8.568 7.692 0.876 RESID 29 (S): N 114.306 114.306 114.259 0.047 RESID 29 (S): HA 4.288 4.288 4.040 0.248 RESID 29 (S): C 175.656 175.656 175.989 -0.333 RESID 29 (S): CA 61.058 61.058 60.394 0.664 RESID 29 (S): CB 63.555 63.555 63.419 0.136 RESID 29 (S): H 8.479 8.479 7.750 0.729 RESID 30 (E): N 118.322 118.322 119.538 -1.216 RESID 30 (E): HA 4.092 4.092 4.157 -0.065 RESID 30 (E): C 177.312 177.312 176.624 0.688 RESID 30 (E): CA 57.580 57.580 58.087 -0.507 RESID 30 (E): CB 29.577 29.577 30.563 -0.986 RESID 30 (E): H 8.428 8.428 8.030 0.398 RESID 31 (D): N 115.630 115.630 114.476 1.154 RESID 31 (D): HA 4.810 4.810 4.748 0.062 RESID 31 (D): C 175.723 175.723 173.792 1.931 RESID 31 (D): CA 53.974 53.974 53.016 0.959 RESID 31 (D): CB 40.818 40.818 42.795 -1.977 RESID 31 (D): H 7.303 7.303 8.013 -0.710 RESID 32 (K): N 114.357 114.357 119.496 -5.139 RESID 32 (K): HA 3.827 3.827 4.466 -0.639 RESID 32 (K): C 175.716 175.716 175.861 -0.145 RESID 32 (K): CA 56.162 56.162 55.598 0.564 RESID 32 (K): CB 28.381 28.381 33.573 -5.192 RESID 32 (K): H 7.148 7.148 8.293 -1.145 RESID 33 (R): N 120.929 120.929 124.297 -3.368 RESID 33 (R): HA 4.201 4.201 4.603 -0.402 RESID 33 (R): C 173.982 173.982 174.061 -0.079 RESID 33 (R): CA 56.194 56.194 55.489 0.705 RESID 33 (R): CB 30.642 30.642 34.238 -3.596 RESID 33 (R): H 7.388 7.388 9.054 -1.666 RESID 34 (S): N 115.867 115.867 114.911 0.956 RESID 34 (S): HA 5.355 5.355 5.048 0.307 RESID 34 (S): C 172.754 172.754 172.794 -0.040 RESID 34 (S): CA 58.236 58.236 57.345 0.891 RESID 34 (S): CB 65.212 65.212 66.127 -0.915 RESID 34 (S): H 8.173 8.173 8.411 -0.238 RESID 35 (I): N 119.621 119.621 119.080 0.541 RESID 35 (I): HA 4.863 4.863 4.625 0.238 RESID 35 (I): C 174.069 174.069 174.280 -0.211 RESID 35 (I): CA 59.956 59.956 59.642 0.314 RESID 35 (I): CB 40.655 40.655 42.187 -1.532 RESID 35 (I): H 6.779 6.779 8.698 -1.919 RESID 36 (F): N 124.305 124.305 120.599 3.706 RESID 36 (F): HA 4.453 4.453 5.734 -1.281 RESID 36 (F): C 173.204 173.204 173.779 -0.575 RESID 36 (F): CA 56.416 56.416 54.625 1.791 RESID 36 (F): CB 44.817 44.817 41.997 2.820 RESID 36 (F): H 8.411 8.411 8.508 -0.097 RESID 37 (Y): N 118.743 118.743 119.575 -0.832 RESID 37 (Y): HA 5.570 5.570 5.136 0.434 RESID 37 (Y): C 175.455 175.455 174.628 0.827 RESID 37 (Y): CA 56.518 56.518 56.707 -0.189 RESID 37 (Y): CB 40.991 40.991 40.600 0.391 RESID 37 (Y): H 8.353 8.353 9.501 -1.148 RESID 38 (F): N 119.236 119.236 126.915 -7.679 RESID 38 (F): HA 5.160 5.160 5.102 0.058 RESID 38 (F): C 174.650 174.650 173.586 1.064 RESID 38 (F): CA 56.842 56.842 55.877 0.965 RESID 38 (F): CB 42.619 42.619 39.632 2.987 RESID 38 (F): H 9.756 9.756 9.294 0.462 RESID 39 (A): N 122.516 122.516 129.329 -6.813 RESID 39 (A): HA 4.540 4.540 4.670 -0.130 RESID 39 (A): C 177.042 177.042 174.156 2.886 RESID 39 (A): CA 50.843 50.843 48.994 1.849 RESID 39 (A): CB 18.578 18.578 21.928 -3.350 RESID 39 (A): H 7.738 7.738 8.588 -0.850 RESID 40 (P): C 175.411 175.411 177.017 -1.606 RESID 40 (P): CA 64.288 64.288 62.549 1.739 RESID 40 (P): CB 31.104 31.104 32.557 -1.453 RESID 41 (T): N 105.878 105.878 116.180 -10.302 RESID 41 (T): HA 4.190 4.190 3.726 0.464 RESID 41 (T): C 176.400 176.400 174.728 1.672 RESID 41 (T): CA 61.937 61.937 64.822 -2.885 RESID 41 (T): CB 68.331 68.331 68.733 -0.402 RESID 41 (T): H 6.715 6.715 8.048 -1.333 RESID 42 (N): N 118.863 118.863 117.671 1.192 RESID 42 (N): HA 4.535 4.535 4.460 0.075 RESID 42 (N): C 173.764 173.764 175.542 -1.778 RESID 42 (N): CA 54.176 54.176 55.527 -1.351 RESID 42 (N): CB 41.715 41.715 37.847 3.868 RESID 42 (N): H 7.153 7.153 8.196 -1.043 RESID 43 (A): N 126.174 126.174 118.038 8.136 RESID 43 (A): HA 4.425 4.425 4.307 0.118 RESID 43 (A): C 179.308 179.308 176.388 2.920 RESID 43 (A): CA 51.982 51.982 51.759 0.223 RESID 43 (A): CB 18.294 18.294 19.965 -1.671 RESID 43 (A): H 9.465 9.465 7.831 1.634 RESID 44 (H): N 126.251 126.251 116.899 9.352 RESID 44 (H): HA 3.827 3.827 4.252 -0.425 RESID 44 (H): C 177.407 177.407 174.676 2.731 RESID 44 (H): CA 61.025 61.025 56.897 4.128 RESID 44 (H): CB 28.630 28.630 27.000 1.630 RESID 44 (H): H 9.407 9.407 7.689 1.718 RESID 45 (K): N 114.990 114.990 119.113 -4.123 RESID 45 (K): HA 3.883 3.883 4.098 -0.215 RESID 45 (K): C 178.284 178.284 177.055 1.229 RESID 45 (K): CA 59.249 59.249 57.868 1.381 RESID 45 (K): CB 31.834 31.834 33.324 -1.490 RESID 45 (K): H 8.960 8.960 7.833 1.127 RESID 46 (D): N 120.411 120.411 119.839 0.572 RESID 46 (D): HA 4.426 4.426 4.326 0.100 RESID 46 (D): C 177.773 177.773 178.300 -0.527 RESID 46 (D): CA 57.016 57.016 57.551 -0.535 RESID 46 (D): CB 39.897 39.897 40.090 -0.193 RESID 46 (D): H 6.777 6.777 8.484 -1.707 RESID 47 (M): N 118.178 118.178 118.669 -0.491 RESID 47 (M): HA 3.879 3.879 4.099 -0.220 RESID 47 (M): C 179.499 179.499 177.548 1.951 RESID 47 (M): CA 56.052 56.052 59.138 -3.086 RESID 47 (M): CB 29.601 29.601 32.406 -2.805 RESID 47 (M): H 7.367 7.367 8.060 -0.693 RESID 48 (L): N 117.665 117.665 119.027 -1.362 RESID 48 (L): HA 3.847 3.847 3.905 -0.058 RESID 48 (L): C 179.843 179.843 178.265 1.578 RESID 48 (L): CA 57.580 57.580 57.751 -0.171 RESID 48 (L): CB 40.953 40.953 41.592 -0.639 RESID 48 (L): H 7.672 7.672 7.603 0.069 RESID 49 (K): N 119.326 119.326 118.208 1.118 RESID 49 (K): HA 4.127 4.127 3.605 0.522 RESID 49 (K): C 179.684 179.684 178.191 1.493 RESID 49 (K): CA 58.799 58.799 58.820 -0.021 RESID 49 (K): CB 31.453 31.453 31.810 -0.357 RESID 49 (K): H 7.420 7.420 7.690 -0.270 RESID 50 (A): N 122.022 122.022 123.085 -1.063 RESID 50 (A): HA 4.043 4.043 3.634 0.409 RESID 50 (A): C 178.818 178.818 178.630 0.188 RESID 50 (A): CA 55.169 55.169 54.391 0.778 RESID 50 (A): CB 17.300 17.300 17.868 -0.568 RESID 50 (A): H 7.551 7.551 7.726 -0.175 RESID 51 (V): N 118.165 118.165 117.552 0.613 RESID 51 (V): HA 3.442 3.442 3.403 0.039 RESID 51 (V): C 178.646 178.646 177.933 0.713 RESID 51 (V): CA 67.206 67.206 66.180 1.026 RESID 51 (V): CB 31.453 31.453 30.790 0.663 RESID 51 (V): H 7.226 7.226 7.254 -0.028 RESID 52 (D): N 122.298 122.298 120.174 2.124 RESID 52 (D): HA 4.371 4.371 4.314 0.057 RESID 52 (D): C 177.898 177.898 179.064 -1.166 RESID 52 (D): CA 57.571 57.571 57.019 0.552 RESID 52 (D): CB 40.386 40.386 40.177 0.209 RESID 52 (D): H 8.232 8.232 7.187 1.045 RESID 53 (F): N 121.541 121.541 119.895 1.646 RESID 53 (F): HA 4.321 4.321 4.196 0.125 RESID 53 (F): C 177.224 177.224 178.169 -0.945 RESID 53 (F): CA 61.080 61.080 58.724 2.356 RESID 53 (F): CB 39.700 39.700 37.793 1.907 RESID 53 (F): H 8.240 8.240 7.753 0.487 RESID 54 (F): N 115.925 115.925 117.564 -1.639 RESID 54 (F): HA 3.655 3.655 4.122 -0.467 RESID 54 (F): C 178.269 178.269 177.839 0.430 RESID 54 (F): CA 64.200 64.200 59.836 4.364 RESID 54 (F): CB 38.578 38.578 37.506 1.072 RESID 54 (F): H 7.755 7.755 7.641 0.114 RESID 55 (K): N 120.251 120.251 118.852 1.399 RESID 55 (K): HA 4.426 4.426 4.071 0.355 RESID 55 (K): C 181.484 181.484 178.734 2.750 RESID 55 (K): CA 59.629 59.629 58.804 0.825 RESID 55 (K): CB 31.739 31.739 32.235 -0.496 RESID 55 (K): H 8.213 8.213 7.498 0.715 RESID 56 (E): N 120.146 120.146 118.700 1.446 RESID 56 (E): HA 3.993 3.993 4.091 -0.098 RESID 56 (E): C 178.085 178.085 178.109 -0.024 RESID 56 (E): CA 58.788 58.788 58.708 0.080 RESID 56 (E): CB 28.596 28.596 29.874 -1.278 RESID 56 (E): H 7.850 7.850 7.926 -0.076 RESID 57 (K): N 115.940 115.940 117.476 -1.536 RESID 57 (K): HA 4.103 4.103 4.065 0.038 RESID 57 (K): C 176.225 176.225 177.744 -1.519 RESID 57 (K): CA 54.572 54.572 56.504 -1.932 RESID 57 (K): CB 32.036 32.036 32.870 -0.834 RESID 57 (K): H 7.019 7.019 8.274 -1.255 RESID 58 (G): N 106.593 106.593 107.099 -0.506 RESID 58 (G): C 174.350 174.350 174.539 -0.189 RESID 58 (G): CA 45.500 45.500 45.510 -0.010 RESID 58 (G): H 7.883 7.883 8.162 -0.279 RESID 59 (H): N 117.962 117.962 116.629 1.333 RESID 59 (H): HA 4.867 4.867 4.240 0.627 RESID 59 (H): C 173.271 173.271 174.084 -0.813 RESID 59 (H): CA 54.778 54.778 54.366 0.412 RESID 59 (H): CB 31.685 31.685 30.999 0.686 RESID 59 (H): H 8.218 8.218 8.308 -0.090 RESID 60 (T): N 119.624 119.624 109.294 10.330 RESID 60 (T): HA 4.430 4.430 4.620 -0.190 RESID 60 (T): C 171.430 171.430 173.826 -2.396 RESID 60 (T): CA 63.480 63.480 59.642 3.837 RESID 60 (T): CB 69.761 69.761 70.876 -1.115 RESID 60 (T): H 8.780 8.780 7.420 1.360 RESID 61 (A): N 126.706 126.706 121.038 5.668 RESID 61 (A): HA 5.246 5.246 4.482 0.764 RESID 61 (A): C 174.753 174.753 175.911 -1.158 RESID 61 (A): CA 49.772 49.772 52.053 -2.281 RESID 61 (A): CB 22.889 22.889 20.975 1.914 RESID 61 (A): H 7.795 7.795 8.446 -0.651 RESID 62 (Y): N 117.859 117.859 115.443 2.416 RESID 62 (Y): C 173.431 173.431 173.397 0.034 RESID 62 (Y): CA 56.647 56.647 57.318 -0.671 RESID 62 (Y): CB 40.549 40.549 43.066 -2.517 RESID 62 (Y): H 8.711 8.711 8.173 0.538 RESID 63 (L): N 125.044 125.044 122.975 2.069 RESID 63 (L): HA 5.411 5.411 5.088 0.323 RESID 63 (L): C 175.319 175.319 175.161 0.158 RESID 63 (L): CA 53.230 53.230 53.838 -0.608 RESID 63 (L): CB 45.701 45.701 44.916 0.785 RESID 63 (L): H 8.746 8.746 8.599 0.147 RESID 64 (D): N 125.463 125.463 125.820 -0.357 RESID 64 (D): HA 5.199 5.199 5.185 0.014 RESID 64 (D): C 174.512 174.512 174.995 -0.483 RESID 64 (D): CA 52.700 52.700 52.984 -0.284 RESID 64 (D): CB 43.954 43.954 43.865 0.089 RESID 64 (D): H 9.293 9.293 9.103 0.190 RESID 65 (E): N 120.711 120.711 118.830 1.881 RESID 65 (E): HA 5.067 5.067 4.389 0.678 RESID 65 (E): C 175.652 175.652 176.137 -0.485 RESID 65 (E): CA 55.643 55.643 56.382 -0.739 RESID 65 (E): CB 30.455 30.455 30.688 -0.233 RESID 65 (E): H 8.715 8.715 8.546 0.169 RESID 66 (V): N 122.936 122.936 121.330 1.606 RESID 66 (V): HA 4.430 4.430 4.165 0.265 RESID 66 (V): C 175.065 175.065 175.252 -0.187 RESID 66 (V): CA 60.991 60.991 61.477 -0.486 RESID 66 (V): CB 34.280 34.280 33.470 0.810 RESID 66 (V): H 9.156 9.156 8.665 0.491 RESID 67 (R): N 126.104 126.104 126.915 -0.811 RESID 67 (R): HA 4.541 4.541 4.390 0.151 RESID 67 (R): C 176.708 176.708 175.705 1.003 RESID 67 (R): CA 56.080 56.080 56.382 -0.302 RESID 67 (R): CB 30.908 30.908 29.607 1.301 RESID 67 (R): H 8.734 8.734 8.683 0.051 RESID 68 (V): N 120.707 120.707 117.340 3.367 RESID 68 (V): HA 4.152 4.152 4.368 -0.216 RESID 68 (V): C 175.931 175.931 176.129 -0.198 RESID 68 (V): CA 62.776 62.776 60.595 2.181 RESID 68 (V): CB 32.489 32.489 31.766 0.723 RESID 68 (V): H 8.384 8.384 7.814 0.570 RESID 69 (S): N 116.156 116.156 117.077 -0.921 RESID 69 (S): HA 4.693 4.693 4.402 0.291 RESID 69 (S): C 174.544 174.544 175.750 -1.206 RESID 69 (S): CA 57.754 57.754 60.540 -2.786 RESID 69 (S): CB 64.831 64.831 62.961 1.870 RESID 69 (S): H 8.067 8.067 8.405 -0.338 RESID 70 (T): N 110.753 110.753 117.325 -6.572 RESID 70 (T): HA 4.152 4.152 4.139 0.013 RESID 70 (T): C 174.865 174.865 175.494 -0.629 RESID 70 (T): CA 63.831 63.831 65.237 -1.406 RESID 70 (T): CB 68.956 68.956 68.680 0.276 RESID 70 (T): H 8.095 8.095 8.188 -0.093 RESID 71 (D): N 121.817 121.817 120.859 0.958 RESID 71 (D): HA 4.590 4.590 4.589 0.001 RESID 71 (D): C 176.746 176.746 177.460 -0.714 RESID 71 (D): CA 54.264 54.264 56.564 -2.300 RESID 71 (D): CB 41.425 41.425 40.412 1.013 RESID 71 (D): H 8.076 8.076 8.582 -0.506 RESID 72 (E): N 123.635 123.635 116.643 6.992 RESID 72 (E): HA 3.993 3.993 4.621 -0.628 RESID 72 (E): C 176.971 176.971 176.292 0.679 RESID 72 (E): CA 58.219 58.219 56.188 2.031 RESID 72 (E): CB 29.702 29.702 32.338 -2.636 RESID 72 (E): H 8.514 8.514 8.255 0.259 RESID 73 (K): N 117.857 117.857 117.943 -0.086 RESID 73 (K): HA 4.643 4.643 4.025 0.618 RESID 73 (K): C 176.508 176.508 175.712 0.796 RESID 73 (K): CA 57.080 57.080 57.627 -0.547 RESID 73 (K): CB 32.203 32.203 31.517 0.686 RESID 73 (K): H 8.423 8.423 7.723 0.700 RESID 74 (D): N 120.580 120.580 115.931 4.649 RESID 74 (D): HA 4.758 4.758 4.642 0.116 RESID 74 (D): C 174.059 174.059 175.895 -1.836 RESID 74 (D): CA 53.279 53.279 55.490 -2.211 RESID 74 (D): CB 40.578 40.578 40.623 -0.045 RESID 74 (D): H 7.918 7.918 8.494 -0.576 RESID 75 (F): N 118.513 118.513 118.231 0.282 RESID 75 (F): HA 5.363 5.363 5.794 -0.431 RESID 75 (F): C 173.038 173.038 175.037 -1.999 RESID 75 (F): CA 55.522 55.522 57.119 -1.597 RESID 75 (F): CB 41.714 41.714 40.465 1.249 RESID 75 (F): H 7.397 7.397 8.049 -0.652 RESID 76 (L): N 116.773 116.773 123.588 -6.815 RESID 76 (L): HA 4.643 4.643 4.831 -0.188 RESID 76 (L): C 177.553 177.553 175.320 2.233 RESID 76 (L): CA 53.619 53.619 54.263 -0.644 RESID 76 (L): CB 45.701 45.701 44.637 1.064 RESID 76 (L): H 8.774 8.774 9.334 -0.560 RESID 77 (Y): N 118.377 118.377 124.576 -6.199 RESID 77 (Y): HA 5.415 5.415 5.185 0.230 RESID 77 (Y): C 175.479 175.479 173.251 2.228 RESID 77 (Y): CA 58.391 58.391 56.782 1.609 RESID 77 (Y): CB 41.100 41.100 40.851 0.249 RESID 77 (Y): H 8.589 8.589 9.323 -0.734 RESID 78 (E): N 123.875 123.875 127.927 -4.052 RESID 78 (E): HA 4.973 4.973 5.185 -0.212 RESID 78 (E): C 174.120 174.120 173.920 0.200 RESID 78 (E): CA 54.378 54.378 53.690 0.688 RESID 78 (E): CB 32.640 32.640 34.419 -1.779 RESID 78 (E): H 9.576 9.576 9.098 0.478 RESID 79 (L): N 128.661 128.661 123.295 5.366 RESID 79 (L): HA 5.289 5.289 4.604 0.685 RESID 79 (L): C 174.219 174.219 174.997 -0.778 RESID 79 (L): CA 53.149 53.149 54.147 -0.998 RESID 79 (L): CB 46.630 46.630 44.828 1.802 RESID 79 (L): H 9.139 9.139 8.683 0.456 RESID 80 (H): N 124.886 124.886 122.190 2.696 RESID 80 (H): HA 5.430 5.430 5.155 0.275 RESID 80 (H): C 173.346 173.346 175.782 -2.436 RESID 80 (H): CA 53.149 53.149 54.992 -1.843 RESID 80 (H): CB 30.768 30.768 30.696 0.072 RESID 80 (H): H 8.897 8.897 8.983 -0.086 RESID 81 (I): N 125.173 125.173 121.178 3.995 RESID 81 (I): HA 4.290 4.290 3.810 0.480 RESID 81 (I): C 174.600 174.600 174.692 -0.092 RESID 81 (I): CA 60.500 60.500 62.035 -1.535 RESID 81 (I): CB 39.700 39.700 35.567 4.133 RESID 81 (I): H 8.909 8.909 8.663 0.246 N HA C CA CB H RESID 3 (M): -1.753 -0.416 -0.534 1.487 0.247 -0.364 RESID 4 (K): 6.727 0.932 1.457 -1.969 4.568 -0.213 RESID 5 (L): 11.733 0.003 0.715 0.854 0.550 1.034 RESID 6 (V): 2.938 0.135 3.561 2.496 -1.701 1.012 RESID 7 (L): -4.160 -0.866 ----- 10.014 -12.473 0.739 RESID 8 (A): ----- ----- 0.202 -0.409 0.927 ----- RESID 9 (K): -1.445 -0.127 -0.879 -1.136 0.704 -0.147 RESID 10 (N): 0.018 0.099 -1.677 -2.244 0.491 0.312 RESID 11 (T): -1.308 -0.091 -0.606 -2.209 0.590 -0.135 RESID 12 (R): -0.132 -0.158 0.613 0.741 -0.608 0.176 RESID 13 (K): 0.326 -0.204 0.449 -0.193 1.097 -0.203 RESID 14 (S): -0.846 0.027 -1.278 -0.406 0.192 -0.347 RESID 15 (D): 2.457 -0.136 -0.379 0.163 1.017 -0.266 RESID 16 (A): 1.078 0.356 -0.431 -0.994 0.247 0.078 RESID 17 (K): 2.101 0.284 -1.119 -1.121 1.447 0.601 RESID 18 (S): -0.610 1.070 -1.543 -2.419 3.026 -0.786 RESID 19 (V): 2.700 -0.485 -2.778 -4.675 3.765 1.495 RESID 20 (E): -1.357 0.529 0.207 -4.913 2.365 -0.045 RESID 21 (L): 3.152 -0.744 -0.239 0.823 -2.930 0.528 RESID 22 (E): -4.227 -0.146 0.106 0.467 -0.566 0.608 RESID 23 (D): -2.468 0.127 0.296 0.232 -0.081 -1.520 RESID 24 (L): -1.782 -0.047 -0.044 -0.989 -0.222 -1.099 RESID 25 (Y): -0.758 1.049 0.261 1.216 -0.247 0.557 RESID 26 (H): 3.051 -0.208 -1.330 -0.260 -1.918 -0.059 RESID 27 (E): -2.033 0.261 0.872 0.716 0.192 -0.628 RESID 28 (F): 0.356 0.730 0.903 -0.660 0.488 0.876 RESID 29 (S): 0.047 0.248 -0.333 0.664 0.136 0.729 RESID 30 (E): -1.216 -0.065 0.688 -0.507 -0.986 0.398 RESID 31 (D): 1.154 0.062 1.931 0.959 -1.977 -0.710 RESID 32 (K): -5.139 -0.639 -0.145 0.564 -5.192 -1.145 RESID 33 (R): -3.368 -0.402 -0.079 0.705 -3.596 -1.666 RESID 34 (S): 0.956 0.307 -0.040 0.891 -0.915 -0.238 RESID 35 (I): 0.541 0.238 -0.211 0.314 -1.532 -1.919 RESID 36 (F): 3.706 -1.281 -0.575 1.791 2.820 -0.097 RESID 37 (Y): -0.832 0.434 0.827 -0.189 0.391 -1.148 RESID 38 (F): -7.679 0.058 1.064 0.965 2.987 0.462 RESID 39 (A): -6.813 -0.130 2.886 1.849 -3.350 -0.850 RESID 40 (P): ----- ----- -1.606 1.739 -1.453 ----- RESID 41 (T): -10.302 0.464 1.672 -2.885 -0.402 -1.333 RESID 42 (N): 1.192 0.075 -1.778 -1.351 3.868 -1.043 RESID 43 (A): 8.136 0.118 2.920 0.223 -1.671 1.634 RESID 44 (H): 9.352 -0.425 2.731 4.128 1.630 1.718 RESID 45 (K): -4.123 -0.215 1.229 1.381 -1.490 1.127 RESID 46 (D): 0.572 0.100 -0.527 -0.535 -0.193 -1.707 RESID 47 (M): -0.491 -0.220 1.951 -3.086 -2.805 -0.693 RESID 48 (L): -1.362 -0.058 1.578 -0.171 -0.639 0.069 RESID 49 (K): 1.118 0.522 1.493 -0.021 -0.357 -0.270 RESID 50 (A): -1.063 0.409 0.188 0.778 -0.568 -0.175 RESID 51 (V): 0.613 0.039 0.713 1.026 0.663 -0.028 RESID 52 (D): 2.124 0.057 -1.166 0.552 0.209 1.045 RESID 53 (F): 1.646 0.125 -0.945 2.356 1.907 0.487 RESID 54 (F): -1.639 -0.467 0.430 4.364 1.072 0.114 RESID 55 (K): 1.399 0.355 2.750 0.825 -0.496 0.715 RESID 56 (E): 1.446 -0.098 -0.024 0.080 -1.278 -0.076 RESID 57 (K): -1.536 0.038 -1.519 -1.932 -0.834 -1.255 RESID 58 (G): -0.506 ----- -0.189 -0.010 ----- -0.279 RESID 59 (H): 1.333 0.627 -0.813 0.412 0.686 -0.090 RESID 60 (T): 10.330 -0.190 -2.396 3.837 -1.115 1.360 RESID 61 (A): 5.668 0.764 -1.158 -2.281 1.914 -0.651 RESID 62 (Y): 2.416 ----- 0.034 -0.671 -2.517 0.538 RESID 63 (L): 2.069 0.323 0.158 -0.608 0.785 0.147 RESID 64 (D): -0.357 0.014 -0.483 -0.284 0.089 0.190 RESID 65 (E): 1.881 0.678 -0.485 -0.739 -0.233 0.169 RESID 66 (V): 1.606 0.265 -0.187 -0.486 0.810 0.491 RESID 67 (R): -0.811 0.151 1.003 -0.302 1.301 0.051 RESID 68 (V): 3.367 -0.216 -0.198 2.181 0.723 0.570 RESID 69 (S): -0.921 0.291 -1.206 -2.786 1.870 -0.338 RESID 70 (T): -6.572 0.013 -0.629 -1.406 0.276 -0.093 RESID 71 (D): 0.958 0.001 -0.714 -2.300 1.013 -0.506 RESID 72 (E): 6.992 -0.628 0.679 2.031 -2.636 0.259 RESID 73 (K): -0.086 0.618 0.796 -0.547 0.686 0.700 RESID 74 (D): 4.649 0.116 -1.836 -2.211 -0.045 -0.576 RESID 75 (F): 0.282 -0.431 -1.999 -1.597 1.249 -0.652 RESID 76 (L): -6.815 -0.188 2.233 -0.644 1.064 -0.560 RESID 77 (Y): -6.199 0.230 2.228 1.609 0.249 -0.734 RESID 78 (E): -4.052 -0.212 0.200 0.688 -1.779 0.478 RESID 79 (L): 5.366 0.685 -0.778 -0.998 1.802 0.456 RESID 80 (H): 2.696 0.275 -2.436 -1.843 0.072 -0.086 RESID 81 (I): 3.995 0.480 -0.092 -1.535 4.133 0.246 DATA CS_STAT_INFO N RMS: 3.906 ppm Count: 78 Average Difference: -0.360 +/- 3.915 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 78 Average Difference: -0.077 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 79 Average Difference: -0.051 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 2.040 ppm Count: 80 Average Difference: 0.020 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 2.259 ppm Count: 79 Average Difference: 0.055 +/- 2.273 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 78 Average Difference: 0.029 +/- 0.777 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 120.553 -0.123 RESID 2 (H): HA 4.735 4.735 4.932 -0.197 RESID 2 (H): C 173.884 173.884 174.518 -0.634 RESID 2 (H): CA 55.052 55.052 56.286 -1.234 RESID 2 (H): CB 28.666 28.666 31.134 -2.468 RESID 2 (H): H 8.678 8.678 8.563 0.115 RESID 3 (M): N 122.377 122.377 122.001 0.376 RESID 3 (M): HA 4.207 4.207 4.719 -0.512 RESID 3 (M): C 174.584 174.584 176.426 -1.842 RESID 3 (M): CA 56.550 56.550 54.873 1.677 RESID 3 (M): CB 33.426 33.426 32.577 0.849 RESID 3 (M): H 8.240 8.240 8.609 -0.369 RESID 4 (K): N 123.568 123.568 121.369 2.199 RESID 4 (K): HA 4.839 4.839 4.424 0.415 RESID 4 (K): C 175.906 175.906 174.558 1.348 RESID 4 (K): CA 54.800 54.800 56.483 -1.683 RESID 4 (K): CB 34.900 34.900 32.614 2.286 RESID 4 (K): H 8.351 8.351 8.499 -0.148 RESID 5 (L): N 123.568 123.568 118.620 4.948 RESID 5 (L): HA 4.839 4.839 5.530 -0.691 RESID 5 (L): C 175.900 175.900 176.705 -0.805 RESID 5 (L): CA 53.350 53.350 53.527 -0.177 RESID 5 (L): CB 45.900 45.900 45.627 0.273 RESID 5 (L): H 8.281 8.281 7.407 0.874 RESID 6 (V): N 121.564 121.564 121.969 -0.405 RESID 6 (V): HA 4.426 4.426 4.417 0.009 RESID 6 (V): C 178.200 178.200 174.713 3.487 RESID 6 (V): CA 63.200 63.200 60.703 2.497 RESID 6 (V): CB 33.200 33.200 34.016 -0.816 RESID 6 (V): H 9.276 9.276 9.253 0.023 RESID 7 (L): N 121.564 121.564 127.775 -6.211 RESID 7 (L): HA 4.426 4.426 5.367 -0.941 RESID 7 (L): CA 63.200 63.200 53.154 10.046 RESID 7 (L): CB 33.200 33.200 43.953 -10.753 RESID 7 (L): H 9.276 9.276 8.494 0.782 RESID 8 (A): C 177.040 177.040 178.001 -0.961 RESID 8 (A): CA 51.701 51.701 52.165 -0.464 RESID 8 (A): CB 20.864 20.864 19.931 0.933 RESID 9 (K): N 119.845 119.845 122.548 -2.703 RESID 9 (K): HA 4.128 4.128 4.075 0.053 RESID 9 (K): C 176.075 176.075 177.803 -1.728 RESID 9 (K): CA 56.761 56.761 58.569 -1.808 RESID 9 (K): CB 32.919 32.919 31.838 1.081 RESID 9 (K): H 8.545 8.545 8.725 -0.180 RESID 10 (N): N 119.279 119.279 120.344 -1.065 RESID 10 (N): HA 4.645 4.645 4.556 0.089 RESID 10 (N): C 175.443 175.443 177.165 -1.722 RESID 10 (N): CA 53.657 53.657 55.931 -2.274 RESID 10 (N): CB 38.777 38.777 37.863 0.914 RESID 10 (N): H 8.592 8.592 9.045 -0.453 RESID 11 (T): N 111.876 111.876 111.586 0.290 RESID 11 (T): HA 4.311 4.311 4.212 0.099 RESID 11 (T): C 174.666 174.666 175.984 -1.318 RESID 11 (T): CA 62.044 62.044 64.892 -2.848 RESID 11 (T): CB 69.895 69.895 69.349 0.546 RESID 11 (T): H 8.058 8.058 7.928 0.130 RESID 12 (R): N 121.152 121.152 118.590 2.562 RESID 12 (R): HA 4.262 4.262 4.540 -0.278 RESID 12 (R): C 176.714 176.714 175.469 1.245 RESID 12 (R): CA 56.822 56.822 55.771 1.051 RESID 12 (R): CB 30.702 30.702 31.905 -1.203 RESID 12 (R): H 8.291 8.291 7.778 0.513 RESID 13 (K): N 120.459 120.459 119.722 0.737 RESID 13 (K): HA 3.896 3.896 4.013 -0.117 RESID 13 (K): C 176.682 176.682 176.388 0.294 RESID 13 (K): CA 56.978 56.978 57.324 -0.346 RESID 13 (K): CB 32.498 32.498 30.627 1.871 RESID 13 (K): H 8.286 8.286 8.465 -0.179 RESID 14 (S): N 114.568 114.568 114.908 -0.340 RESID 14 (S): HA 4.371 4.371 4.396 -0.025 RESID 14 (S): C 173.990 173.990 174.699 -0.709 RESID 14 (S): CA 58.617 58.617 58.833 -0.216 RESID 14 (S): CB 63.933 63.933 63.943 -0.010 RESID 14 (S): H 7.957 7.957 8.227 -0.270 RESID 15 (D): N 121.565 121.565 119.667 1.898 RESID 15 (D): HA 4.601 4.601 4.786 -0.185 RESID 15 (D): C 175.684 175.684 176.584 -0.900 RESID 15 (D): CA 54.149 54.149 53.754 0.395 RESID 15 (D): CB 41.229 41.229 40.031 1.198 RESID 15 (D): H 8.166 8.166 8.389 -0.223 RESID 16 (A): N 124.173 124.173 124.035 0.138 RESID 16 (A): HA 4.371 4.371 3.990 0.381 RESID 16 (A): C 177.184 177.184 178.734 -1.550 RESID 16 (A): CA 52.337 52.337 54.846 -2.509 RESID 16 (A): CB 19.359 19.359 18.869 0.490 RESID 16 (A): H 8.163 8.163 8.455 -0.292 RESID 17 (K): N 121.152 121.152 118.995 2.157 RESID 17 (K): HA 4.426 4.426 4.220 0.206 RESID 17 (K): C 175.488 175.488 179.370 -3.882 RESID 17 (K): CA 56.205 56.205 59.179 -2.974 RESID 17 (K): CB 34.296 34.296 32.377 1.919 RESID 17 (K): H 8.363 8.363 8.363 0.000 RESID 18 (S): N 116.448 116.448 115.608 0.840 RESID 18 (S): HA 5.355 5.355 4.232 1.123 RESID 18 (S): C 173.887 173.887 176.761 -2.874 RESID 18 (S): CA 57.248 57.248 61.082 -3.834 RESID 18 (S): CB 64.962 64.962 63.008 1.954 RESID 18 (S): H 8.206 8.206 8.024 0.182 RESID 19 (V): N 117.867 117.867 121.413 -3.546 RESID 19 (V): HA 3.620 3.620 3.773 -0.153 RESID 19 (V): C 174.169 174.169 177.745 -3.576 RESID 19 (V): CA 59.546 59.546 65.373 -5.827 RESID 19 (V): CB 35.902 35.902 30.363 5.539 RESID 19 (V): H 9.086 9.086 7.591 1.495 RESID 20 (E): N 120.843 120.843 120.984 -0.141 RESID 20 (E): HA 4.868 4.868 4.233 0.635 RESID 20 (E): C 178.747 178.747 178.987 -0.240 RESID 20 (E): CA 54.552 54.552 59.499 -4.947 RESID 20 (E): CB 31.099 31.099 29.357 1.742 RESID 20 (E): H 8.841 8.841 7.957 0.884 RESID 21 (L): N 122.653 122.653 118.548 4.105 RESID 21 (L): HA 3.443 3.443 4.002 -0.559 RESID 21 (L): C 178.799 178.799 179.260 -0.461 RESID 21 (L): CA 58.707 58.707 58.157 0.550 RESID 21 (L): CB 38.571 38.571 41.712 -3.141 RESID 21 (L): H 8.744 8.744 8.332 0.412 RESID 22 (E): N 115.392 115.392 119.377 -3.985 RESID 22 (E): HA 3.989 3.989 4.073 -0.084 RESID 22 (E): C 179.328 179.328 179.295 0.033 RESID 22 (E): CA 60.080 60.080 59.578 0.502 RESID 22 (E): CB 28.834 28.834 29.338 -0.504 RESID 22 (E): H 8.744 8.744 7.689 1.055 RESID 23 (D): N 118.597 118.597 121.046 -2.449 RESID 23 (D): HA 4.611 4.611 4.514 0.097 RESID 23 (D): C 179.139 179.139 178.960 0.179 RESID 23 (D): CA 57.519 57.519 57.340 0.179 RESID 23 (D): CB 40.442 40.442 40.539 -0.097 RESID 23 (D): H 7.098 7.098 8.518 -1.420 RESID 24 (L): N 119.869 119.869 120.863 -0.994 RESID 24 (L): HA 3.934 3.934 3.857 0.077 RESID 24 (L): C 179.045 179.045 178.938 0.107 RESID 24 (L): CA 57.549 57.549 58.260 -0.711 RESID 24 (L): CB 41.550 41.550 41.722 -0.172 RESID 24 (L): H 7.576 7.576 8.527 -0.951 RESID 25 (Y): N 118.100 118.100 119.047 -0.947 RESID 25 (Y): HA 4.367 4.367 3.119 1.248 RESID 25 (Y): C 177.945 177.945 177.689 0.256 RESID 25 (Y): CA 62.606 62.606 61.383 1.223 RESID 25 (Y): CB 37.948 37.948 38.275 -0.327 RESID 25 (Y): H 8.320 8.320 7.506 0.814 RESID 26 (H): N 119.440 119.440 118.207 1.233 RESID 26 (H): HA 4.371 4.371 4.582 -0.211 RESID 26 (H): C 176.559 176.559 177.901 -1.342 RESID 26 (H): CA 59.519 59.519 59.407 0.112 RESID 26 (H): CB 28.128 28.128 29.931 -1.803 RESID 26 (H): H 8.383 8.383 8.895 -0.512 RESID 27 (E): N 119.915 119.915 121.697 -1.782 RESID 27 (E): HA 4.258 4.258 4.054 0.204 RESID 27 (E): C 179.163 179.163 178.397 0.766 RESID 27 (E): CA 60.075 60.075 59.417 0.658 RESID 27 (E): CB 29.535 29.535 29.678 -0.143 RESID 27 (E): H 8.288 8.288 8.773 -0.485 RESID 28 (F): N 120.500 120.500 120.410 0.090 RESID 28 (F): HA 4.972 4.972 4.297 0.675 RESID 28 (F): C 177.386 177.386 177.748 -0.362 RESID 28 (F): CA 60.401 60.401 61.213 -0.812 RESID 28 (F): CB 39.568 39.568 39.137 0.431 RESID 28 (F): H 8.568 8.568 8.078 0.490 RESID 29 (S): N 114.306 114.306 114.536 -0.230 RESID 29 (S): HA 4.288 4.288 3.950 0.338 RESID 29 (S): C 175.656 175.656 176.386 -0.730 RESID 29 (S): CA 61.058 61.058 60.818 0.240 RESID 29 (S): CB 63.555 63.555 63.034 0.521 RESID 29 (S): H 8.479 8.479 7.953 0.526 RESID 30 (E): N 118.322 118.322 120.739 -2.417 RESID 30 (E): HA 4.092 4.092 4.208 -0.116 RESID 30 (E): C 177.312 177.312 176.849 0.463 RESID 30 (E): CA 57.580 57.580 58.154 -0.573 RESID 30 (E): CB 29.577 29.577 30.589 -1.012 RESID 30 (E): H 8.428 8.428 8.037 0.391 RESID 31 (D): N 115.630 115.630 117.516 -1.886 RESID 31 (D): HA 4.810 4.810 4.930 -0.120 RESID 31 (D): C 175.723 175.723 174.120 1.603 RESID 31 (D): CA 53.974 53.974 52.894 1.080 RESID 31 (D): CB 40.818 40.818 43.601 -2.783 RESID 31 (D): H 7.303 7.303 8.264 -0.961 RESID 32 (K): N 114.357 114.357 120.900 -6.543 RESID 32 (K): HA 3.827 3.827 4.529 -0.702 RESID 32 (K): C 175.716 175.716 176.032 -0.316 RESID 32 (K): CA 56.162 56.162 55.073 1.089 RESID 32 (K): CB 28.381 28.381 32.967 -4.586 RESID 32 (K): H 7.148 7.148 8.350 -1.202 RESID 33 (R): N 120.929 120.929 125.297 -4.368 RESID 33 (R): HA 4.201 4.201 4.595 -0.394 RESID 33 (R): C 173.982 173.982 173.735 0.247 RESID 33 (R): CA 56.194 56.194 55.805 0.389 RESID 33 (R): CB 30.642 30.642 33.617 -2.975 RESID 33 (R): H 7.388 7.388 8.663 -1.275 RESID 34 (S): N 115.867 115.867 116.639 -0.772 RESID 34 (S): HA 5.355 5.355 4.823 0.532 RESID 34 (S): C 172.754 172.754 172.999 -0.245 RESID 34 (S): CA 58.236 58.236 56.770 1.466 RESID 34 (S): CB 65.212 65.212 66.352 -1.140 RESID 34 (S): H 8.173 8.173 8.310 -0.137 RESID 35 (I): N 119.621 119.621 114.221 5.400 RESID 35 (I): HA 4.863 4.863 5.068 -0.205 RESID 35 (I): C 174.069 174.069 173.693 0.376 RESID 35 (I): CA 59.956 59.956 59.040 0.916 RESID 35 (I): CB 40.655 40.655 41.797 -1.142 RESID 35 (I): H 6.779 6.779 8.545 -1.766 RESID 36 (F): N 124.305 124.305 120.655 3.650 RESID 36 (F): HA 4.453 4.453 5.650 -1.197 RESID 36 (F): C 173.204 173.204 174.966 -1.762 RESID 36 (F): CA 56.416 56.416 56.179 0.237 RESID 36 (F): CB 44.817 44.817 41.371 3.446 RESID 36 (F): H 8.411 8.411 8.912 -0.501 RESID 37 (Y): N 118.743 118.743 127.181 -8.438 RESID 37 (Y): HA 5.570 5.570 5.340 0.230 RESID 37 (Y): C 175.455 175.455 173.867 1.588 RESID 37 (Y): CA 56.518 56.518 56.049 0.469 RESID 37 (Y): CB 40.991 40.991 40.679 0.312 RESID 37 (Y): H 8.353 8.353 9.562 -1.209 RESID 38 (F): N 119.236 119.236 130.688 -11.452 RESID 38 (F): HA 5.160 5.160 5.325 -0.165 RESID 38 (F): C 174.650 174.650 173.041 1.609 RESID 38 (F): CA 56.842 56.842 55.442 1.400 RESID 38 (F): CB 42.619 42.619 39.778 2.841 RESID 38 (F): H 9.756 9.756 9.034 0.722 RESID 39 (A): N 122.516 122.516 129.527 -7.011 RESID 39 (A): HA 4.540 4.540 4.649 -0.109 RESID 39 (A): C 177.042 177.042 174.003 3.039 RESID 39 (A): CA 50.843 50.843 49.290 1.553 RESID 39 (A): CB 18.578 18.578 22.128 -3.550 RESID 39 (A): H 7.738 7.738 8.658 -0.920 RESID 40 (P): C 175.411 175.411 177.569 -2.158 RESID 40 (P): CA 64.288 64.288 62.670 1.618 RESID 40 (P): CB 31.104 31.104 33.493 -2.389 RESID 41 (T): N 105.878 105.878 116.504 -10.626 RESID 41 (T): HA 4.190 4.190 3.900 0.290 RESID 41 (T): C 176.400 176.400 176.507 -0.107 RESID 41 (T): CA 61.937 61.937 66.547 -4.610 RESID 41 (T): CB 68.331 68.331 68.656 -0.325 RESID 41 (T): H 6.715 6.715 8.354 -1.639 RESID 42 (N): N 118.863 118.863 119.303 -0.440 RESID 42 (N): HA 4.535 4.535 4.600 -0.065 RESID 42 (N): C 173.764 173.764 176.526 -2.762 RESID 42 (N): CA 54.176 54.176 54.935 -0.759 RESID 42 (N): CB 41.715 41.715 38.215 3.500 RESID 42 (N): H 7.153 7.153 8.320 -1.167 RESID 43 (A): N 126.174 126.174 119.065 7.109 RESID 43 (A): HA 4.425 4.425 4.439 -0.014 RESID 43 (A): C 179.308 179.308 176.956 2.352 RESID 43 (A): CA 51.982 51.982 52.205 -0.223 RESID 43 (A): CB 18.294 18.294 19.525 -1.231 RESID 43 (A): H 9.465 9.465 7.712 1.753 RESID 44 (H): N 126.251 126.251 116.329 9.922 RESID 44 (H): HA 3.827 3.827 4.294 -0.467 RESID 44 (H): C 177.407 177.407 174.860 2.547 RESID 44 (H): CA 61.025 61.025 57.020 4.005 RESID 44 (H): CB 28.630 28.630 28.432 0.198 RESID 44 (H): H 9.407 9.407 8.097 1.310 RESID 45 (K): N 114.990 114.990 118.749 -3.759 RESID 45 (K): HA 3.883 3.883 4.254 -0.371 RESID 45 (K): C 178.284 178.284 177.383 0.901 RESID 45 (K): CA 59.249 59.249 58.583 0.666 RESID 45 (K): CB 31.834 31.834 32.842 -1.008 RESID 45 (K): H 8.960 8.960 8.161 0.799 RESID 46 (D): N 120.411 120.411 119.603 0.808 RESID 46 (D): HA 4.426 4.426 4.441 -0.015 RESID 46 (D): C 177.773 177.773 178.040 -0.267 RESID 46 (D): CA 57.016 57.016 57.270 -0.254 RESID 46 (D): CB 39.897 39.897 40.198 -0.301 RESID 46 (D): H 6.777 6.777 8.526 -1.749 RESID 47 (M): N 118.178 118.178 118.862 -0.684 RESID 47 (M): HA 3.879 3.879 4.329 -0.450 RESID 47 (M): C 179.499 179.499 177.786 1.713 RESID 47 (M): CA 56.052 56.052 58.571 -2.518 RESID 47 (M): CB 29.601 29.601 32.459 -2.858 RESID 47 (M): H 7.367 7.367 7.715 -0.348 RESID 48 (L): N 117.665 117.665 120.269 -2.604 RESID 48 (L): HA 3.847 3.847 3.944 -0.097 RESID 48 (L): C 179.843 179.843 178.356 1.487 RESID 48 (L): CA 57.580 57.580 57.867 -0.287 RESID 48 (L): CB 40.953 40.953 41.640 -0.687 RESID 48 (L): H 7.672 7.672 7.473 0.199 RESID 49 (K): N 119.326 119.326 118.595 0.731 RESID 49 (K): HA 4.127 4.127 3.463 0.664 RESID 49 (K): C 179.684 179.684 178.262 1.422 RESID 49 (K): CA 58.799 58.799 59.114 -0.315 RESID 49 (K): CB 31.453 31.453 31.750 -0.297 RESID 49 (K): H 7.420 7.420 7.458 -0.038 RESID 50 (A): N 122.022 122.022 122.772 -0.750 RESID 50 (A): HA 4.043 4.043 3.389 0.654 RESID 50 (A): C 178.818 178.818 178.454 0.364 RESID 50 (A): CA 55.169 55.169 54.662 0.507 RESID 50 (A): CB 17.300 17.300 17.374 -0.074 RESID 50 (A): H 7.551 7.551 7.718 -0.167 RESID 51 (V): N 118.165 118.165 117.438 0.727 RESID 51 (V): HA 3.442 3.442 3.450 -0.008 RESID 51 (V): C 178.646 178.646 178.100 0.546 RESID 51 (V): CA 67.206 67.206 66.274 0.932 RESID 51 (V): CB 31.453 31.453 30.796 0.657 RESID 51 (V): H 7.226 7.226 7.265 -0.039 RESID 52 (D): N 122.298 122.298 120.331 1.967 RESID 52 (D): HA 4.371 4.371 4.301 0.070 RESID 52 (D): C 177.898 177.898 179.029 -1.131 RESID 52 (D): CA 57.571 57.571 56.916 0.655 RESID 52 (D): CB 40.386 40.386 40.213 0.173 RESID 52 (D): H 8.232 8.232 7.253 0.979 RESID 53 (F): N 121.541 121.541 120.384 1.157 RESID 53 (F): HA 4.321 4.321 4.354 -0.033 RESID 53 (F): C 177.224 177.224 178.131 -0.907 RESID 53 (F): CA 61.080 61.080 59.062 2.018 RESID 53 (F): CB 39.700 39.700 38.004 1.696 RESID 53 (F): H 8.240 8.240 8.129 0.111 RESID 54 (F): N 115.925 115.925 117.575 -1.650 RESID 54 (F): HA 3.655 3.655 4.103 -0.448 RESID 54 (F): C 178.269 178.269 178.025 0.244 RESID 54 (F): CA 64.200 64.200 60.086 4.114 RESID 54 (F): CB 38.578 38.578 37.669 0.909 RESID 54 (F): H 7.755 7.755 8.133 -0.378 RESID 55 (K): N 120.251 120.251 118.885 1.366 RESID 55 (K): HA 4.426 4.426 4.030 0.396 RESID 55 (K): C 181.484 181.484 178.842 2.642 RESID 55 (K): CA 59.629 59.629 59.146 0.483 RESID 55 (K): CB 31.739 31.739 32.059 -0.320 RESID 55 (K): H 8.213 8.213 7.458 0.755 RESID 56 (E): N 120.146 120.146 118.429 1.717 RESID 56 (E): HA 3.993 3.993 4.107 -0.114 RESID 56 (E): C 178.085 178.085 178.247 -0.162 RESID 56 (E): CA 58.788 58.788 58.620 0.168 RESID 56 (E): CB 28.596 28.596 29.812 -1.216 RESID 56 (E): H 7.850 7.850 7.664 0.186 RESID 57 (K): N 115.940 115.940 117.545 -1.605 RESID 57 (K): HA 4.103 4.103 4.132 -0.029 RESID 57 (K): C 176.225 176.225 178.025 -1.800 RESID 57 (K): CA 54.572 54.572 56.753 -2.181 RESID 57 (K): CB 32.036 32.036 32.881 -0.845 RESID 57 (K): H 7.019 7.019 8.136 -1.117 RESID 58 (G): N 106.593 106.593 107.589 -0.996 RESID 58 (G): C 174.350 174.350 174.649 -0.299 RESID 58 (G): CA 45.500 45.500 45.756 -0.256 RESID 58 (G): H 7.883 7.883 8.029 -0.146 RESID 59 (H): N 117.962 117.962 117.047 0.915 RESID 59 (H): HA 4.867 4.867 4.221 0.646 RESID 59 (H): C 173.271 173.271 175.063 -1.792 RESID 59 (H): CA 54.778 54.778 56.406 -1.628 RESID 59 (H): CB 31.685 31.685 30.623 1.062 RESID 59 (H): H 8.218 8.218 8.094 0.124 RESID 60 (T): N 119.624 119.624 113.482 6.142 RESID 60 (T): HA 4.430 4.430 4.105 0.325 RESID 60 (T): C 171.430 171.430 174.139 -2.709 RESID 60 (T): CA 63.480 63.480 62.436 1.044 RESID 60 (T): CB 69.761 69.761 69.790 -0.029 RESID 60 (T): H 8.780 8.780 7.714 1.066 RESID 61 (A): N 126.706 126.706 129.173 -2.467 RESID 61 (A): HA 5.246 5.246 4.489 0.757 RESID 61 (A): C 174.753 174.753 176.622 -1.869 RESID 61 (A): CA 49.772 49.772 53.282 -3.510 RESID 61 (A): CB 22.889 22.889 20.438 2.451 RESID 61 (A): H 7.795 7.795 8.968 -1.173 RESID 62 (Y): N 117.859 117.859 116.296 1.563 RESID 62 (Y): C 173.431 173.431 173.109 0.322 RESID 62 (Y): CA 56.647 56.647 57.352 -0.705 RESID 62 (Y): CB 40.549 40.549 42.531 -1.982 RESID 62 (Y): H 8.711 8.711 7.974 0.737 RESID 63 (L): N 125.044 125.044 125.616 -0.572 RESID 63 (L): HA 5.411 5.411 5.127 0.284 RESID 63 (L): C 175.319 175.319 173.800 1.519 RESID 63 (L): CA 53.230 53.230 53.327 -0.097 RESID 63 (L): CB 45.701 45.701 45.358 0.343 RESID 63 (L): H 8.746 8.746 7.474 1.272 RESID 64 (D): N 125.463 125.463 124.167 1.296 RESID 64 (D): HA 5.199 5.199 4.947 0.252 RESID 64 (D): C 174.512 174.512 174.681 -0.169 RESID 64 (D): CA 52.700 52.700 51.806 0.894 RESID 64 (D): CB 43.954 43.954 44.772 -0.818 RESID 64 (D): H 9.293 9.293 8.871 0.422 RESID 65 (E): N 120.711 120.711 119.977 0.734 RESID 65 (E): HA 5.067 5.067 4.395 0.672 RESID 65 (E): C 175.652 175.652 176.314 -0.662 RESID 65 (E): CA 55.643 55.643 57.141 -1.498 RESID 65 (E): CB 30.455 30.455 31.188 -0.733 RESID 65 (E): H 8.715 8.715 8.613 0.102 RESID 66 (V): N 122.936 122.936 121.696 1.240 RESID 66 (V): HA 4.430 4.430 4.089 0.341 RESID 66 (V): C 175.065 175.065 175.524 -0.459 RESID 66 (V): CA 60.991 60.991 62.481 -1.490 RESID 66 (V): CB 34.280 34.280 33.115 1.165 RESID 66 (V): H 9.156 9.156 8.494 0.662 RESID 67 (R): N 126.104 126.104 127.968 -1.864 RESID 67 (R): HA 4.541 4.541 4.526 0.015 RESID 67 (R): C 176.708 176.708 175.778 0.930 RESID 67 (R): CA 56.080 56.080 55.016 1.064 RESID 67 (R): CB 30.908 30.908 29.069 1.839 RESID 67 (R): H 8.734 8.734 8.682 0.052 RESID 68 (V): N 120.707 120.707 116.890 3.817 RESID 68 (V): HA 4.152 4.152 4.479 -0.327 RESID 68 (V): C 175.931 175.931 176.315 -0.384 RESID 68 (V): CA 62.776 62.776 60.509 2.267 RESID 68 (V): CB 32.489 32.489 31.850 0.639 RESID 68 (V): H 8.384 8.384 7.822 0.562 RESID 69 (S): N 116.156 116.156 117.482 -1.326 RESID 69 (S): HA 4.693 4.693 4.336 0.357 RESID 69 (S): C 174.544 174.544 176.393 -1.849 RESID 69 (S): CA 57.754 57.754 61.455 -3.701 RESID 69 (S): CB 64.831 64.831 62.792 2.038 RESID 69 (S): H 8.067 8.067 8.340 -0.273 RESID 70 (T): N 110.753 110.753 116.566 -5.813 RESID 70 (T): HA 4.152 4.152 4.200 -0.048 RESID 70 (T): C 174.865 174.865 175.378 -0.513 RESID 70 (T): CA 63.831 63.831 64.954 -1.123 RESID 70 (T): CB 68.956 68.956 68.532 0.424 RESID 70 (T): H 8.095 8.095 8.043 0.052 RESID 71 (D): N 121.817 121.817 120.520 1.297 RESID 71 (D): HA 4.590 4.590 4.574 0.016 RESID 71 (D): C 176.746 176.746 176.817 -0.071 RESID 71 (D): CA 54.264 54.264 56.097 -1.833 RESID 71 (D): CB 41.425 41.425 40.901 0.524 RESID 71 (D): H 8.076 8.076 8.368 -0.292 RESID 72 (E): N 123.635 123.635 116.298 7.337 RESID 72 (E): HA 3.993 3.993 4.460 -0.467 RESID 72 (E): C 176.971 176.971 175.792 1.179 RESID 72 (E): CA 58.219 58.219 56.187 2.032 RESID 72 (E): CB 29.702 29.702 32.082 -2.380 RESID 72 (E): H 8.514 8.514 8.285 0.229 RESID 73 (K): N 117.857 117.857 119.562 -1.705 RESID 73 (K): HA 4.643 4.643 3.960 0.683 RESID 73 (K): C 176.508 176.508 174.927 1.581 RESID 73 (K): CA 57.080 57.080 57.652 -0.572 RESID 73 (K): CB 32.203 32.203 31.221 0.982 RESID 73 (K): H 8.423 8.423 8.148 0.275 RESID 74 (D): N 120.580 120.580 113.663 6.917 RESID 74 (D): HA 4.758 4.758 4.704 0.054 RESID 74 (D): C 174.059 174.059 174.746 -0.687 RESID 74 (D): CA 53.279 53.279 53.033 0.246 RESID 74 (D): CB 40.578 40.578 41.156 -0.578 RESID 74 (D): H 7.918 7.918 8.456 -0.538 RESID 75 (F): N 118.513 118.513 120.334 -1.821 RESID 75 (F): HA 5.363 5.363 5.354 0.009 RESID 75 (F): C 173.038 173.038 175.430 -2.392 RESID 75 (F): CA 55.522 55.522 56.651 -1.129 RESID 75 (F): CB 41.714 41.714 39.533 2.181 RESID 75 (F): H 7.397 7.397 7.735 -0.338 RESID 76 (L): N 116.773 116.773 124.225 -7.452 RESID 76 (L): HA 4.643 4.643 4.660 -0.017 RESID 76 (L): C 177.553 177.553 176.264 1.289 RESID 76 (L): CA 53.619 53.619 54.644 -1.025 RESID 76 (L): CB 45.701 45.701 43.039 2.662 RESID 76 (L): H 8.774 8.774 9.215 -0.441 RESID 77 (Y): N 118.377 118.377 126.168 -7.791 RESID 77 (Y): HA 5.415 5.415 4.298 1.117 RESID 77 (Y): C 175.479 175.479 173.377 2.102 RESID 77 (Y): CA 58.391 58.391 56.569 1.822 RESID 77 (Y): CB 41.100 41.100 38.861 2.239 RESID 77 (Y): H 8.589 8.589 9.082 -0.493 RESID 78 (E): N 123.875 123.875 129.176 -5.301 RESID 78 (E): HA 4.973 4.973 4.905 0.068 RESID 78 (E): C 174.120 174.120 174.068 0.052 RESID 78 (E): CA 54.378 54.378 54.251 0.127 RESID 78 (E): CB 32.640 32.640 32.992 -0.352 RESID 78 (E): H 9.576 9.576 8.666 0.910 RESID 79 (L): N 128.661 128.661 126.869 1.792 RESID 79 (L): HA 5.289 5.289 4.480 0.809 RESID 79 (L): C 174.219 174.219 175.619 -1.400 RESID 79 (L): CA 53.149 53.149 53.997 -0.848 RESID 79 (L): CB 46.630 46.630 44.483 2.147 RESID 79 (L): H 9.139 9.139 8.968 0.171 RESID 80 (H): N 124.886 124.886 121.928 2.958 RESID 80 (H): HA 5.430 5.430 4.902 0.528 RESID 80 (H): C 173.346 173.346 175.364 -2.018 RESID 80 (H): CA 53.149 53.149 53.621 -0.472 RESID 80 (H): CB 30.768 30.768 32.193 -1.425 RESID 80 (H): H 8.897 8.897 9.067 -0.170 RESID 81 (I): N 125.173 125.173 123.518 1.655 RESID 81 (I): HA 4.290 4.290 3.919 0.371 RESID 81 (I): C 174.600 174.600 176.001 -1.401 RESID 81 (I): CA 60.500 60.500 62.017 -1.517 RESID 81 (I): CB 39.700 39.700 35.661 4.039 RESID 81 (I): H 8.909 8.909 8.245 0.664 N HA C CA CB H RESID 3 (M): 0.376 -0.512 -1.842 1.677 0.849 -0.369 RESID 4 (K): 2.199 0.415 1.348 -1.683 2.286 -0.148 RESID 5 (L): 4.948 -0.691 -0.805 -0.177 0.273 0.874 RESID 6 (V): -0.405 0.009 3.487 2.497 -0.816 0.023 RESID 7 (L): -6.211 -0.941 ----- 10.046 -10.753 0.782 RESID 8 (A): ----- ----- -0.961 -0.464 0.933 ----- RESID 9 (K): -2.703 0.053 -1.728 -1.808 1.081 -0.180 RESID 10 (N): -1.065 0.089 -1.722 -2.274 0.914 -0.453 RESID 11 (T): 0.290 0.099 -1.318 -2.848 0.546 0.130 RESID 12 (R): 2.562 -0.278 1.245 1.051 -1.203 0.513 RESID 13 (K): 0.737 -0.117 0.294 -0.346 1.871 -0.179 RESID 14 (S): -0.340 -0.025 -0.709 -0.216 -0.010 -0.270 RESID 15 (D): 1.898 -0.185 -0.900 0.395 1.198 -0.223 RESID 16 (A): 0.138 0.381 -1.550 -2.509 0.490 -0.292 RESID 17 (K): 2.157 0.206 -3.882 -2.974 1.919 0.000 RESID 18 (S): 0.840 1.123 -2.874 -3.834 1.954 0.182 RESID 19 (V): -3.546 -0.153 -3.576 -5.827 5.539 1.495 RESID 20 (E): -0.141 0.635 -0.240 -4.947 1.742 0.884 RESID 21 (L): 4.105 -0.559 -0.461 0.550 -3.141 0.412 RESID 22 (E): -3.985 -0.084 0.033 0.502 -0.504 1.055 RESID 23 (D): -2.449 0.097 0.179 0.179 -0.097 -1.420 RESID 24 (L): -0.994 0.077 0.107 -0.711 -0.172 -0.951 RESID 25 (Y): -0.947 1.248 0.256 1.223 -0.327 0.814 RESID 26 (H): 1.233 -0.211 -1.342 0.112 -1.803 -0.512 RESID 27 (E): -1.782 0.204 0.766 0.658 -0.143 -0.485 RESID 28 (F): 0.090 0.675 -0.362 -0.812 0.431 0.490 RESID 29 (S): -0.230 0.338 -0.730 0.240 0.521 0.526 RESID 30 (E): -2.417 -0.116 0.463 -0.573 -1.012 0.391 RESID 31 (D): -1.886 -0.120 1.603 1.080 -2.783 -0.961 RESID 32 (K): -6.543 -0.702 -0.316 1.089 -4.586 -1.202 RESID 33 (R): -4.368 -0.394 0.247 0.389 -2.975 -1.275 RESID 34 (S): -0.772 0.532 -0.245 1.466 -1.140 -0.137 RESID 35 (I): 5.400 -0.205 0.376 0.916 -1.142 -1.766 RESID 36 (F): 3.650 -1.197 -1.762 0.237 3.446 -0.501 RESID 37 (Y): -8.438 0.230 1.588 0.469 0.312 -1.209 RESID 38 (F): -11.452 -0.165 1.609 1.400 2.841 0.722 RESID 39 (A): -7.011 -0.109 3.039 1.553 -3.550 -0.920 RESID 40 (P): ----- ----- -2.158 1.618 -2.389 ----- RESID 41 (T): -10.626 0.290 -0.107 -4.610 -0.325 -1.639 RESID 42 (N): -0.440 -0.065 -2.762 -0.759 3.500 -1.167 RESID 43 (A): 7.109 -0.014 2.352 -0.223 -1.231 1.753 RESID 44 (H): 9.922 -0.467 2.547 4.005 0.198 1.310 RESID 45 (K): -3.759 -0.371 0.901 0.666 -1.008 0.799 RESID 46 (D): 0.808 -0.015 -0.267 -0.254 -0.301 -1.749 RESID 47 (M): -0.684 -0.450 1.713 -2.518 -2.858 -0.348 RESID 48 (L): -2.604 -0.097 1.487 -0.287 -0.687 0.199 RESID 49 (K): 0.731 0.664 1.422 -0.315 -0.297 -0.038 RESID 50 (A): -0.750 0.654 0.364 0.507 -0.074 -0.167 RESID 51 (V): 0.727 -0.008 0.546 0.932 0.657 -0.039 RESID 52 (D): 1.967 0.070 -1.131 0.655 0.173 0.979 RESID 53 (F): 1.157 -0.033 -0.907 2.018 1.696 0.111 RESID 54 (F): -1.650 -0.448 0.244 4.114 0.909 -0.378 RESID 55 (K): 1.366 0.396 2.642 0.483 -0.320 0.755 RESID 56 (E): 1.717 -0.114 -0.162 0.168 -1.216 0.186 RESID 57 (K): -1.605 -0.029 -1.800 -2.181 -0.845 -1.117 RESID 58 (G): -0.996 ----- -0.299 -0.256 ----- -0.146 RESID 59 (H): 0.915 0.646 -1.792 -1.628 1.062 0.124 RESID 60 (T): 6.142 0.325 -2.709 1.044 -0.029 1.066 RESID 61 (A): -2.467 0.757 -1.869 -3.510 2.451 -1.173 RESID 62 (Y): 1.563 ----- 0.322 -0.705 -1.982 0.737 RESID 63 (L): -0.572 0.284 1.519 -0.097 0.343 1.272 RESID 64 (D): 1.296 0.252 -0.169 0.894 -0.818 0.422 RESID 65 (E): 0.734 0.672 -0.662 -1.498 -0.733 0.102 RESID 66 (V): 1.240 0.341 -0.459 -1.490 1.165 0.662 RESID 67 (R): -1.864 0.015 0.930 1.064 1.839 0.052 RESID 68 (V): 3.817 -0.327 -0.384 2.267 0.639 0.562 RESID 69 (S): -1.326 0.357 -1.849 -3.701 2.038 -0.273 RESID 70 (T): -5.813 -0.048 -0.513 -1.123 0.424 0.052 RESID 71 (D): 1.297 0.016 -0.071 -1.833 0.524 -0.292 RESID 72 (E): 7.337 -0.467 1.179 2.032 -2.380 0.229 RESID 73 (K): -1.705 0.683 1.581 -0.572 0.982 0.275 RESID 74 (D): 6.917 0.054 -0.687 0.246 -0.578 -0.538 RESID 75 (F): -1.821 0.009 -2.392 -1.129 2.181 -0.338 RESID 76 (L): -7.452 -0.017 1.289 -1.025 2.662 -0.441 RESID 77 (Y): -7.791 1.117 2.102 1.822 2.239 -0.493 RESID 78 (E): -5.301 0.068 0.052 0.127 -0.352 0.910 RESID 79 (L): 1.792 0.809 -1.400 -0.848 2.147 0.171 RESID 80 (H): 2.958 0.528 -2.018 -0.472 -1.425 -0.170 RESID 81 (I): 1.655 0.371 -1.401 -1.517 4.039 0.664 DATA CS_STAT_INFO N RMS: 3.910 ppm Count: 78 Average Difference: 0.426 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 78 Average Difference: -0.085 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.525 ppm Count: 79 Average Difference: 0.204 +/- 1.521 ppm DATA CS_STAT_INFO CA RMS: 2.151 ppm Count: 80 Average Difference: 0.167 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 2.171 ppm Count: 79 Average Difference: -0.032 +/- 2.184 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 78 Average Difference: 0.015 +/- 0.768 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 123.976 -3.546 RESID 2 (H): HA 4.735 4.735 4.971 -0.236 RESID 2 (H): C 173.884 173.884 174.141 -0.257 RESID 2 (H): CA 55.052 55.052 55.655 -0.603 RESID 2 (H): CB 28.666 28.666 31.814 -3.148 RESID 2 (H): H 8.678 8.678 8.527 0.151 RESID 3 (M): N 122.377 122.377 119.851 2.526 RESID 3 (M): HA 4.207 4.207 4.701 -0.494 RESID 3 (M): C 174.584 174.584 176.300 -1.716 RESID 3 (M): CA 56.550 56.550 56.104 0.446 RESID 3 (M): CB 33.426 33.426 34.227 -0.801 RESID 3 (M): H 8.240 8.240 8.529 -0.289 RESID 4 (K): N 123.568 123.568 119.115 4.453 RESID 4 (K): HA 4.839 4.839 4.426 0.413 RESID 4 (K): C 175.906 175.906 175.418 0.488 RESID 4 (K): CA 54.800 54.800 56.888 -2.088 RESID 4 (K): CB 34.900 34.900 32.895 2.005 RESID 4 (K): H 8.351 8.351 8.089 0.262 RESID 5 (L): N 123.568 123.568 120.187 3.381 RESID 5 (L): HA 4.839 4.839 5.633 -0.794 RESID 5 (L): C 175.900 175.900 175.666 0.234 RESID 5 (L): CA 53.350 53.350 53.794 -0.444 RESID 5 (L): CB 45.900 45.900 44.721 1.179 RESID 5 (L): H 8.281 8.281 7.651 0.630 RESID 6 (V): N 121.564 121.564 126.546 -4.982 RESID 6 (V): HA 4.426 4.426 4.265 0.161 RESID 6 (V): C 178.200 178.200 174.761 3.439 RESID 6 (V): CA 63.200 63.200 60.669 2.531 RESID 6 (V): CB 33.200 33.200 34.047 -0.847 RESID 6 (V): H 9.276 9.276 9.314 -0.038 RESID 7 (L): N 121.564 121.564 125.879 -4.315 RESID 7 (L): HA 4.426 4.426 5.243 -0.817 RESID 7 (L): CA 63.200 63.200 53.199 10.001 RESID 7 (L): CB 33.200 33.200 44.819 -11.619 RESID 7 (L): H 9.276 9.276 8.737 0.539 RESID 8 (A): C 177.040 177.040 178.677 -1.637 RESID 8 (A): CA 51.701 51.701 52.514 -0.813 RESID 8 (A): CB 20.864 20.864 19.949 0.915 RESID 9 (K): N 119.845 119.845 124.221 -4.376 RESID 9 (K): HA 4.128 4.128 3.951 0.177 RESID 9 (K): C 176.075 176.075 178.277 -2.202 RESID 9 (K): CA 56.761 56.761 59.060 -2.299 RESID 9 (K): CB 32.919 32.919 32.211 0.708 RESID 9 (K): H 8.545 8.545 8.932 -0.387 RESID 10 (N): N 119.279 119.279 118.422 0.857 RESID 10 (N): HA 4.645 4.645 4.545 0.100 RESID 10 (N): C 175.443 175.443 177.478 -2.035 RESID 10 (N): CA 53.657 53.657 55.987 -2.330 RESID 10 (N): CB 38.777 38.777 37.870 0.907 RESID 10 (N): H 8.592 8.592 9.116 -0.524 RESID 11 (T): N 111.876 111.876 114.923 -3.047 RESID 11 (T): HA 4.311 4.311 4.120 0.191 RESID 11 (T): C 174.666 174.666 175.826 -1.160 RESID 11 (T): CA 62.044 62.044 65.170 -3.126 RESID 11 (T): CB 69.895 69.895 68.862 1.033 RESID 11 (T): H 8.058 8.058 8.279 -0.221 RESID 12 (R): N 121.152 121.152 118.313 2.839 RESID 12 (R): HA 4.262 4.262 4.471 -0.209 RESID 12 (R): C 176.714 176.714 175.870 0.844 RESID 12 (R): CA 56.822 56.822 56.064 0.758 RESID 12 (R): CB 30.702 30.702 31.677 -0.975 RESID 12 (R): H 8.291 8.291 7.899 0.392 RESID 13 (K): N 120.459 120.459 118.743 1.716 RESID 13 (K): HA 3.896 3.896 4.064 -0.168 RESID 13 (K): C 176.682 176.682 176.578 0.104 RESID 13 (K): CA 56.978 56.978 57.620 -0.642 RESID 13 (K): CB 32.498 32.498 30.949 1.549 RESID 13 (K): H 8.286 8.286 8.389 -0.103 RESID 14 (S): N 114.568 114.568 113.428 1.140 RESID 14 (S): HA 4.371 4.371 4.417 -0.046 RESID 14 (S): C 173.990 173.990 175.012 -1.022 RESID 14 (S): CA 58.617 58.617 58.718 -0.101 RESID 14 (S): CB 63.933 63.933 64.014 -0.081 RESID 14 (S): H 7.957 7.957 8.292 -0.335 RESID 15 (D): N 121.565 121.565 119.318 2.247 RESID 15 (D): HA 4.601 4.601 4.721 -0.120 RESID 15 (D): C 175.684 175.684 175.909 -0.225 RESID 15 (D): CA 54.149 54.149 54.423 -0.274 RESID 15 (D): CB 41.229 41.229 40.403 0.827 RESID 15 (D): H 8.166 8.166 8.540 -0.374 RESID 16 (A): N 124.173 124.173 122.886 1.287 RESID 16 (A): HA 4.371 4.371 4.356 0.015 RESID 16 (A): C 177.184 177.184 177.352 -0.168 RESID 16 (A): CA 52.337 52.337 51.965 0.372 RESID 16 (A): CB 19.359 19.359 19.150 0.209 RESID 16 (A): H 8.163 8.163 8.131 0.032 RESID 17 (K): N 121.152 121.152 119.411 1.741 RESID 17 (K): HA 4.426 4.426 4.152 0.274 RESID 17 (K): C 175.488 175.488 176.763 -1.275 RESID 17 (K): CA 56.205 56.205 57.135 -0.930 RESID 17 (K): CB 34.296 34.296 32.771 1.525 RESID 17 (K): H 8.363 8.363 7.746 0.617 RESID 18 (S): N 116.448 116.448 115.262 1.186 RESID 18 (S): HA 5.355 5.355 4.119 1.236 RESID 18 (S): C 173.887 173.887 175.644 -1.757 RESID 18 (S): CA 57.248 57.248 59.227 -1.979 RESID 18 (S): CB 64.962 64.962 61.995 2.967 RESID 18 (S): H 8.206 8.206 8.794 -0.588 RESID 19 (V): N 117.867 117.867 120.315 -2.448 RESID 19 (V): HA 3.620 3.620 3.629 -0.009 RESID 19 (V): C 174.169 174.169 177.211 -3.042 RESID 19 (V): CA 59.546 59.546 66.009 -6.463 RESID 19 (V): CB 35.902 35.902 31.660 4.242 RESID 19 (V): H 9.086 9.086 7.447 1.639 RESID 20 (E): N 120.843 120.843 119.606 1.237 RESID 20 (E): HA 4.868 4.868 4.041 0.827 RESID 20 (E): C 178.747 178.747 178.261 0.486 RESID 20 (E): CA 54.552 54.552 59.511 -4.959 RESID 20 (E): CB 31.099 31.099 28.804 2.295 RESID 20 (E): H 8.841 8.841 8.563 0.278 RESID 21 (L): N 122.653 122.653 119.125 3.528 RESID 21 (L): HA 3.443 3.443 3.966 -0.523 RESID 21 (L): C 178.799 178.799 178.931 -0.132 RESID 21 (L): CA 58.707 58.707 57.958 0.749 RESID 21 (L): CB 38.571 38.571 41.625 -3.054 RESID 21 (L): H 8.744 8.744 7.520 1.224 RESID 22 (E): N 115.392 115.392 119.618 -4.226 RESID 22 (E): HA 3.989 3.989 4.051 -0.062 RESID 22 (E): C 179.328 179.328 179.064 0.264 RESID 22 (E): CA 60.080 60.080 59.718 0.362 RESID 22 (E): CB 28.834 28.834 29.541 -0.707 RESID 22 (E): H 8.744 8.744 7.531 1.213 RESID 23 (D): N 118.597 118.597 120.842 -2.245 RESID 23 (D): HA 4.611 4.611 4.443 0.168 RESID 23 (D): C 179.139 179.139 178.836 0.303 RESID 23 (D): CA 57.519 57.519 57.168 0.351 RESID 23 (D): CB 40.442 40.442 40.364 0.078 RESID 23 (D): H 7.098 7.098 8.376 -1.278 RESID 24 (L): N 119.869 119.869 121.263 -1.394 RESID 24 (L): HA 3.934 3.934 3.641 0.293 RESID 24 (L): C 179.045 179.045 178.640 0.405 RESID 24 (L): CA 57.549 57.549 58.539 -0.990 RESID 24 (L): CB 41.550 41.550 41.482 0.068 RESID 24 (L): H 7.576 7.576 8.484 -0.908 RESID 25 (Y): N 118.100 118.100 118.331 -0.231 RESID 25 (Y): HA 4.367 4.367 3.455 0.912 RESID 25 (Y): C 177.945 177.945 177.681 0.264 RESID 25 (Y): CA 62.606 62.606 61.050 1.556 RESID 25 (Y): CB 37.948 37.948 38.043 -0.095 RESID 25 (Y): H 8.320 8.320 7.315 1.005 RESID 26 (H): N 119.440 119.440 117.237 2.203 RESID 26 (H): HA 4.371 4.371 4.518 -0.147 RESID 26 (H): C 176.559 176.559 178.000 -1.441 RESID 26 (H): CA 59.519 59.519 59.278 0.241 RESID 26 (H): CB 28.128 28.128 30.005 -1.877 RESID 26 (H): H 8.383 8.383 8.455 -0.072 RESID 27 (E): N 119.915 119.915 121.119 -1.204 RESID 27 (E): HA 4.258 4.258 4.067 0.191 RESID 27 (E): C 179.163 179.163 178.512 0.651 RESID 27 (E): CA 60.075 60.075 59.169 0.906 RESID 27 (E): CB 29.535 29.535 29.022 0.513 RESID 27 (E): H 8.288 8.288 8.938 -0.650 RESID 28 (F): N 120.500 120.500 120.186 0.314 RESID 28 (F): HA 4.972 4.972 4.116 0.856 RESID 28 (F): C 177.386 177.386 176.787 0.599 RESID 28 (F): CA 60.401 60.401 61.243 -0.842 RESID 28 (F): CB 39.568 39.568 39.185 0.383 RESID 28 (F): H 8.568 8.568 7.992 0.576 RESID 29 (S): N 114.306 114.306 114.068 0.238 RESID 29 (S): HA 4.288 4.288 4.105 0.183 RESID 29 (S): C 175.656 175.656 176.517 -0.861 RESID 29 (S): CA 61.058 61.058 60.212 0.845 RESID 29 (S): CB 63.555 63.555 63.594 -0.039 RESID 29 (S): H 8.479 8.479 7.797 0.682 RESID 30 (E): N 118.322 118.322 120.755 -2.433 RESID 30 (E): HA 4.092 4.092 4.161 -0.069 RESID 30 (E): C 177.312 177.312 176.834 0.478 RESID 30 (E): CA 57.580 57.580 58.102 -0.522 RESID 30 (E): CB 29.577 29.577 30.425 -0.848 RESID 30 (E): H 8.428 8.428 8.168 0.260 RESID 31 (D): N 115.630 115.630 115.049 0.581 RESID 31 (D): HA 4.810 4.810 4.757 0.053 RESID 31 (D): C 175.723 175.723 173.816 1.907 RESID 31 (D): CA 53.974 53.974 52.687 1.287 RESID 31 (D): CB 40.818 40.818 42.769 -1.951 RESID 31 (D): H 7.303 7.303 7.983 -0.680 RESID 32 (K): N 114.357 114.357 119.368 -5.011 RESID 32 (K): HA 3.827 3.827 4.435 -0.608 RESID 32 (K): C 175.716 175.716 175.873 -0.157 RESID 32 (K): CA 56.162 56.162 55.474 0.688 RESID 32 (K): CB 28.381 28.381 34.285 -5.904 RESID 32 (K): H 7.148 7.148 8.329 -1.181 RESID 33 (R): N 120.929 120.929 125.070 -4.141 RESID 33 (R): HA 4.201 4.201 4.649 -0.448 RESID 33 (R): C 173.982 173.982 173.525 0.457 RESID 33 (R): CA 56.194 56.194 56.285 -0.091 RESID 33 (R): CB 30.642 30.642 33.797 -3.155 RESID 33 (R): H 7.388 7.388 8.828 -1.440 RESID 34 (S): N 115.867 115.867 116.434 -0.567 RESID 34 (S): HA 5.355 5.355 4.666 0.689 RESID 34 (S): C 172.754 172.754 172.115 0.639 RESID 34 (S): CA 58.236 58.236 57.621 0.615 RESID 34 (S): CB 65.212 65.212 64.761 0.451 RESID 34 (S): H 8.173 8.173 8.486 -0.313 RESID 35 (I): N 119.621 119.621 122.570 -2.949 RESID 35 (I): HA 4.863 4.863 4.916 -0.053 RESID 35 (I): C 174.069 174.069 173.967 0.102 RESID 35 (I): CA 59.956 59.956 60.087 -0.130 RESID 35 (I): CB 40.655 40.655 42.886 -2.231 RESID 35 (I): H 6.779 6.779 8.559 -1.780 RESID 36 (F): N 124.305 124.305 121.618 2.687 RESID 36 (F): HA 4.453 4.453 5.988 -1.535 RESID 36 (F): C 173.204 173.204 174.871 -1.667 RESID 36 (F): CA 56.416 56.416 56.159 0.257 RESID 36 (F): CB 44.817 44.817 42.942 1.875 RESID 36 (F): H 8.411 8.411 9.156 -0.745 RESID 37 (Y): N 118.743 118.743 125.217 -6.474 RESID 37 (Y): HA 5.570 5.570 5.231 0.339 RESID 37 (Y): C 175.455 175.455 173.636 1.819 RESID 37 (Y): CA 56.518 56.518 55.096 1.423 RESID 37 (Y): CB 40.991 40.991 41.440 -0.449 RESID 37 (Y): H 8.353 8.353 9.621 -1.268 RESID 38 (F): N 119.236 119.236 130.502 -11.266 RESID 38 (F): HA 5.160 5.160 4.479 0.681 RESID 38 (F): C 174.650 174.650 172.662 1.988 RESID 38 (F): CA 56.842 56.842 55.230 1.612 RESID 38 (F): CB 42.619 42.619 39.523 3.096 RESID 38 (F): H 9.756 9.756 8.972 0.784 RESID 39 (A): N 122.516 122.516 128.870 -6.354 RESID 39 (A): HA 4.540 4.540 4.466 0.074 RESID 39 (A): C 177.042 177.042 173.835 3.207 RESID 39 (A): CA 50.843 50.843 48.593 2.250 RESID 39 (A): CB 18.578 18.578 21.574 -2.996 RESID 39 (A): H 7.738 7.738 8.129 -0.391 RESID 40 (P): C 175.411 175.411 177.035 -1.624 RESID 40 (P): CA 64.288 64.288 62.136 2.151 RESID 40 (P): CB 31.104 31.104 33.206 -2.102 RESID 41 (T): N 105.878 105.878 116.757 -10.879 RESID 41 (T): HA 4.190 4.190 3.788 0.402 RESID 41 (T): C 176.400 176.400 174.787 1.613 RESID 41 (T): CA 61.937 61.937 65.561 -3.624 RESID 41 (T): CB 68.331 68.331 68.747 -0.416 RESID 41 (T): H 6.715 6.715 8.286 -1.571 RESID 42 (N): N 118.863 118.863 117.922 0.941 RESID 42 (N): HA 4.535 4.535 4.463 0.072 RESID 42 (N): C 173.764 173.764 175.784 -2.020 RESID 42 (N): CA 54.176 54.176 55.206 -1.030 RESID 42 (N): CB 41.715 41.715 38.020 3.695 RESID 42 (N): H 7.153 7.153 8.275 -1.122 RESID 43 (A): N 126.174 126.174 118.949 7.225 RESID 43 (A): HA 4.425 4.425 4.364 0.061 RESID 43 (A): C 179.308 179.308 176.752 2.556 RESID 43 (A): CA 51.982 51.982 51.709 0.273 RESID 43 (A): CB 18.294 18.294 19.792 -1.498 RESID 43 (A): H 9.465 9.465 7.787 1.678 RESID 44 (H): N 126.251 126.251 116.919 9.332 RESID 44 (H): HA 3.827 3.827 4.273 -0.446 RESID 44 (H): C 177.407 177.407 174.701 2.706 RESID 44 (H): CA 61.025 61.025 56.794 4.231 RESID 44 (H): CB 28.630 28.630 27.016 1.614 RESID 44 (H): H 9.407 9.407 7.639 1.768 RESID 45 (K): N 114.990 114.990 119.247 -4.257 RESID 45 (K): HA 3.883 3.883 4.146 -0.263 RESID 45 (K): C 178.284 178.284 177.099 1.185 RESID 45 (K): CA 59.249 59.249 57.631 1.618 RESID 45 (K): CB 31.834 31.834 33.189 -1.355 RESID 45 (K): H 8.960 8.960 7.863 1.097 RESID 46 (D): N 120.411 120.411 119.670 0.741 RESID 46 (D): HA 4.426 4.426 4.430 -0.004 RESID 46 (D): C 177.773 177.773 178.254 -0.481 RESID 46 (D): CA 57.016 57.016 57.662 -0.646 RESID 46 (D): CB 39.897 39.897 39.863 0.034 RESID 46 (D): H 6.777 6.777 8.314 -1.537 RESID 47 (M): N 118.178 118.178 118.799 -0.621 RESID 47 (M): HA 3.879 3.879 4.239 -0.360 RESID 47 (M): C 179.499 179.499 177.567 1.932 RESID 47 (M): CA 56.052 56.052 59.266 -3.214 RESID 47 (M): CB 29.601 29.601 32.647 -3.046 RESID 47 (M): H 7.367 7.367 7.992 -0.625 RESID 48 (L): N 117.665 117.665 119.498 -1.833 RESID 48 (L): HA 3.847 3.847 3.927 -0.080 RESID 48 (L): C 179.843 179.843 178.228 1.615 RESID 48 (L): CA 57.580 57.580 57.838 -0.258 RESID 48 (L): CB 40.953 40.953 41.478 -0.525 RESID 48 (L): H 7.672 7.672 7.672 0.000 RESID 49 (K): N 119.326 119.326 118.692 0.634 RESID 49 (K): HA 4.127 4.127 3.466 0.661 RESID 49 (K): C 179.684 179.684 178.239 1.445 RESID 49 (K): CA 58.799 58.799 59.201 -0.402 RESID 49 (K): CB 31.453 31.453 31.628 -0.175 RESID 49 (K): H 7.420 7.420 7.798 -0.378 RESID 50 (A): N 122.022 122.022 122.573 -0.551 RESID 50 (A): HA 4.043 4.043 3.497 0.546 RESID 50 (A): C 178.818 178.818 179.163 -0.345 RESID 50 (A): CA 55.169 55.169 54.745 0.424 RESID 50 (A): CB 17.300 17.300 17.777 -0.477 RESID 50 (A): H 7.551 7.551 7.867 -0.316 RESID 51 (V): N 118.165 118.165 117.731 0.434 RESID 51 (V): HA 3.442 3.442 3.593 -0.151 RESID 51 (V): C 178.646 178.646 178.038 0.608 RESID 51 (V): CA 67.206 67.206 66.451 0.755 RESID 51 (V): CB 31.453 31.453 30.908 0.545 RESID 51 (V): H 7.226 7.226 7.756 -0.530 RESID 52 (D): N 122.298 122.298 120.439 1.859 RESID 52 (D): HA 4.371 4.371 4.384 -0.013 RESID 52 (D): C 177.898 177.898 179.215 -1.317 RESID 52 (D): CA 57.571 57.571 57.049 0.522 RESID 52 (D): CB 40.386 40.386 40.343 0.043 RESID 52 (D): H 8.232 8.232 7.423 0.809 RESID 53 (F): N 121.541 121.541 120.092 1.449 RESID 53 (F): HA 4.321 4.321 4.221 0.100 RESID 53 (F): C 177.224 177.224 178.011 -0.787 RESID 53 (F): CA 61.080 61.080 58.881 2.199 RESID 53 (F): CB 39.700 39.700 37.877 1.823 RESID 53 (F): H 8.240 8.240 8.176 0.064 RESID 54 (F): N 115.925 115.925 116.718 -0.793 RESID 54 (F): HA 3.655 3.655 4.190 -0.535 RESID 54 (F): C 178.269 178.269 177.687 0.582 RESID 54 (F): CA 64.200 64.200 60.289 3.910 RESID 54 (F): CB 38.578 38.578 38.001 0.577 RESID 54 (F): H 7.755 7.755 8.134 -0.379 RESID 55 (K): N 120.251 120.251 118.129 2.122 RESID 55 (K): HA 4.426 4.426 4.100 0.326 RESID 55 (K): C 181.484 181.484 178.069 3.415 RESID 55 (K): CA 59.629 59.629 58.428 1.201 RESID 55 (K): CB 31.739 31.739 32.504 -0.765 RESID 55 (K): H 8.213 8.213 7.647 0.566 RESID 56 (E): N 120.146 120.146 118.033 2.113 RESID 56 (E): HA 3.993 3.993 4.105 -0.112 RESID 56 (E): C 178.085 178.085 177.378 0.707 RESID 56 (E): CA 58.788 58.788 58.569 0.219 RESID 56 (E): CB 28.596 28.596 30.121 -1.525 RESID 56 (E): H 7.850 7.850 7.843 0.007 RESID 57 (K): N 115.940 115.940 118.880 -2.940 RESID 57 (K): HA 4.103 4.103 4.454 -0.351 RESID 57 (K): C 176.225 176.225 177.255 -1.030 RESID 57 (K): CA 54.572 54.572 55.034 -0.462 RESID 57 (K): CB 32.036 32.036 33.770 -1.734 RESID 57 (K): H 7.019 7.019 7.981 -0.962 RESID 58 (G): N 106.593 106.593 109.668 -3.075 RESID 58 (G): C 174.350 174.350 174.893 -0.543 RESID 58 (G): CA 45.500 45.500 45.926 -0.426 RESID 58 (G): H 7.883 7.883 8.538 -0.655 RESID 59 (H): N 117.962 117.962 117.664 0.298 RESID 59 (H): HA 4.867 4.867 4.202 0.665 RESID 59 (H): C 173.271 173.271 175.838 -2.567 RESID 59 (H): CA 54.778 54.778 58.036 -3.258 RESID 59 (H): CB 31.685 31.685 29.647 2.038 RESID 59 (H): H 8.218 8.218 7.881 0.337 RESID 60 (T): N 119.624 119.624 110.937 8.687 RESID 60 (T): HA 4.430 4.430 3.889 0.541 RESID 60 (T): C 171.430 171.430 173.729 -2.299 RESID 60 (T): CA 63.480 63.480 62.515 0.965 RESID 60 (T): CB 69.761 69.761 69.484 0.277 RESID 60 (T): H 8.780 8.780 7.864 0.916 RESID 61 (A): N 126.706 126.706 126.954 -0.248 RESID 61 (A): HA 5.246 5.246 4.271 0.975 RESID 61 (A): C 174.753 174.753 176.974 -2.221 RESID 61 (A): CA 49.772 49.772 53.002 -3.230 RESID 61 (A): CB 22.889 22.889 20.751 2.138 RESID 61 (A): H 7.795 7.795 8.381 -0.586 RESID 62 (Y): N 117.859 117.859 116.120 1.739 RESID 62 (Y): C 173.431 173.431 173.445 -0.014 RESID 62 (Y): CA 56.647 56.647 57.155 -0.508 RESID 62 (Y): CB 40.549 40.549 42.523 -1.974 RESID 62 (Y): H 8.711 8.711 7.696 1.015 RESID 63 (L): N 125.044 125.044 123.044 2.000 RESID 63 (L): HA 5.411 5.411 4.821 0.590 RESID 63 (L): C 175.319 175.319 174.938 0.381 RESID 63 (L): CA 53.230 53.230 54.140 -0.910 RESID 63 (L): CB 45.701 45.701 44.741 0.960 RESID 63 (L): H 8.746 8.746 8.410 0.336 RESID 64 (D): N 125.463 125.463 125.041 0.422 RESID 64 (D): HA 5.199 5.199 5.087 0.112 RESID 64 (D): C 174.512 174.512 174.562 -0.050 RESID 64 (D): CA 52.700 52.700 52.620 0.080 RESID 64 (D): CB 43.954 43.954 44.665 -0.711 RESID 64 (D): H 9.293 9.293 9.033 0.260 RESID 65 (E): N 120.711 120.711 119.821 0.890 RESID 65 (E): HA 5.067 5.067 4.339 0.728 RESID 65 (E): C 175.652 175.652 175.962 -0.310 RESID 65 (E): CA 55.643 55.643 56.642 -0.999 RESID 65 (E): CB 30.455 30.455 30.551 -0.096 RESID 65 (E): H 8.715 8.715 8.564 0.151 RESID 66 (V): N 122.936 122.936 121.363 1.573 RESID 66 (V): HA 4.430 4.430 4.270 0.160 RESID 66 (V): C 175.065 175.065 175.472 -0.407 RESID 66 (V): CA 60.991 60.991 61.151 -0.160 RESID 66 (V): CB 34.280 34.280 32.922 1.358 RESID 66 (V): H 9.156 9.156 8.517 0.639 RESID 67 (R): N 126.104 126.104 126.746 -0.642 RESID 67 (R): HA 4.541 4.541 4.416 0.125 RESID 67 (R): C 176.708 176.708 175.757 0.951 RESID 67 (R): CA 56.080 56.080 56.407 -0.327 RESID 67 (R): CB 30.908 30.908 29.565 1.343 RESID 67 (R): H 8.734 8.734 8.725 0.009 RESID 68 (V): N 120.707 120.707 116.377 4.330 RESID 68 (V): HA 4.152 4.152 4.489 -0.337 RESID 68 (V): C 175.931 175.931 176.254 -0.323 RESID 68 (V): CA 62.776 62.776 60.511 2.265 RESID 68 (V): CB 32.489 32.489 31.165 1.324 RESID 68 (V): H 8.384 8.384 7.806 0.578 RESID 69 (S): N 116.156 116.156 118.371 -2.215 RESID 69 (S): HA 4.693 4.693 4.401 0.292 RESID 69 (S): C 174.544 174.544 175.943 -1.399 RESID 69 (S): CA 57.754 57.754 60.852 -3.098 RESID 69 (S): CB 64.831 64.831 62.669 2.163 RESID 69 (S): H 8.067 8.067 8.061 0.006 RESID 70 (T): N 110.753 110.753 112.381 -1.628 RESID 70 (T): HA 4.152 4.152 4.142 0.010 RESID 70 (T): C 174.865 174.865 175.457 -0.592 RESID 70 (T): CA 63.831 63.831 64.722 -0.891 RESID 70 (T): CB 68.956 68.956 68.677 0.279 RESID 70 (T): H 8.095 8.095 8.032 0.063 RESID 71 (D): N 121.817 121.817 120.895 0.922 RESID 71 (D): HA 4.590 4.590 4.610 -0.020 RESID 71 (D): C 176.746 176.746 176.742 0.004 RESID 71 (D): CA 54.264 54.264 56.132 -1.868 RESID 71 (D): CB 41.425 41.425 40.687 0.738 RESID 71 (D): H 8.076 8.076 8.212 -0.136 RESID 72 (E): N 123.635 123.635 117.157 6.478 RESID 72 (E): HA 3.993 3.993 4.545 -0.552 RESID 72 (E): C 176.971 176.971 175.698 1.273 RESID 72 (E): CA 58.219 58.219 56.701 1.518 RESID 72 (E): CB 29.702 29.702 32.105 -2.402 RESID 72 (E): H 8.514 8.514 8.363 0.151 RESID 73 (K): N 117.857 117.857 118.967 -1.110 RESID 73 (K): HA 4.643 4.643 4.023 0.620 RESID 73 (K): C 176.508 176.508 174.470 2.038 RESID 73 (K): CA 57.080 57.080 56.918 0.162 RESID 73 (K): CB 32.203 32.203 31.617 0.586 RESID 73 (K): H 8.423 8.423 7.745 0.678 RESID 74 (D): N 120.580 120.580 114.704 5.876 RESID 74 (D): HA 4.758 4.758 4.812 -0.054 RESID 74 (D): C 174.059 174.059 175.391 -1.332 RESID 74 (D): CA 53.279 53.279 54.470 -1.191 RESID 74 (D): CB 40.578 40.578 41.749 -1.171 RESID 74 (D): H 7.918 7.918 8.501 -0.583 RESID 75 (F): N 118.513 118.513 119.422 -0.909 RESID 75 (F): HA 5.363 5.363 5.893 -0.530 RESID 75 (F): C 173.038 173.038 175.002 -1.964 RESID 75 (F): CA 55.522 55.522 57.191 -1.669 RESID 75 (F): CB 41.714 41.714 41.459 0.255 RESID 75 (F): H 7.397 7.397 8.035 -0.638 RESID 76 (L): N 116.773 116.773 123.766 -6.993 RESID 76 (L): HA 4.643 4.643 4.804 -0.161 RESID 76 (L): C 177.553 177.553 175.398 2.155 RESID 76 (L): CA 53.619 53.619 54.107 -0.488 RESID 76 (L): CB 45.701 45.701 44.528 1.173 RESID 76 (L): H 8.774 8.774 9.359 -0.585 RESID 77 (Y): N 118.377 118.377 124.985 -6.608 RESID 77 (Y): HA 5.415 5.415 5.043 0.372 RESID 77 (Y): C 175.479 175.479 173.318 2.161 RESID 77 (Y): CA 58.391 58.391 55.298 3.093 RESID 77 (Y): CB 41.100 41.100 40.413 0.687 RESID 77 (Y): H 8.589 8.589 9.356 -0.767 RESID 78 (E): N 123.875 123.875 128.058 -4.183 RESID 78 (E): HA 4.973 4.973 4.459 0.514 RESID 78 (E): C 174.120 174.120 173.952 0.168 RESID 78 (E): CA 54.378 54.378 53.883 0.495 RESID 78 (E): CB 32.640 32.640 32.901 -0.261 RESID 78 (E): H 9.576 9.576 8.599 0.977 RESID 79 (L): N 128.661 128.661 124.482 4.179 RESID 79 (L): HA 5.289 5.289 4.375 0.914 RESID 79 (L): C 174.219 174.219 175.218 -0.999 RESID 79 (L): CA 53.149 53.149 54.181 -1.032 RESID 79 (L): CB 46.630 46.630 44.031 2.599 RESID 79 (L): H 9.139 9.139 8.494 0.645 RESID 80 (H): N 124.886 124.886 123.006 1.880 RESID 80 (H): HA 5.430 5.430 5.020 0.410 RESID 80 (H): C 173.346 173.346 175.592 -2.246 RESID 80 (H): CA 53.149 53.149 54.761 -1.612 RESID 80 (H): CB 30.768 30.768 31.623 -0.855 RESID 80 (H): H 8.897 8.897 8.936 -0.039 RESID 81 (I): N 125.173 125.173 122.227 2.946 RESID 81 (I): HA 4.290 4.290 3.911 0.379 RESID 81 (I): C 174.600 174.600 175.470 -0.870 RESID 81 (I): CA 60.500 60.500 62.196 -1.696 RESID 81 (I): CB 39.700 39.700 35.457 4.243 RESID 81 (I): H 8.909 8.909 8.541 0.368 N HA C CA CB H RESID 3 (M): 2.526 -0.494 -1.716 0.446 -0.801 -0.289 RESID 4 (K): 4.453 0.413 0.488 -2.088 2.005 0.262 RESID 5 (L): 3.381 -0.794 0.234 -0.444 1.179 0.630 RESID 6 (V): -4.982 0.161 3.439 2.531 -0.847 -0.038 RESID 7 (L): -4.315 -0.817 ----- 10.001 -11.619 0.539 RESID 8 (A): ----- ----- -1.637 -0.813 0.915 ----- RESID 9 (K): -4.376 0.177 -2.202 -2.299 0.708 -0.387 RESID 10 (N): 0.857 0.100 -2.035 -2.330 0.907 -0.524 RESID 11 (T): -3.047 0.191 -1.160 -3.126 1.033 -0.221 RESID 12 (R): 2.839 -0.209 0.844 0.758 -0.975 0.392 RESID 13 (K): 1.716 -0.168 0.104 -0.642 1.549 -0.103 RESID 14 (S): 1.140 -0.046 -1.022 -0.101 -0.081 -0.335 RESID 15 (D): 2.247 -0.120 -0.225 -0.274 0.827 -0.374 RESID 16 (A): 1.287 0.015 -0.168 0.372 0.209 0.032 RESID 17 (K): 1.741 0.274 -1.275 -0.930 1.525 0.617 RESID 18 (S): 1.186 1.236 -1.757 -1.979 2.967 -0.588 RESID 19 (V): -2.448 -0.009 -3.042 -6.463 4.242 1.639 RESID 20 (E): 1.237 0.827 0.486 -4.959 2.295 0.278 RESID 21 (L): 3.528 -0.523 -0.132 0.749 -3.054 1.224 RESID 22 (E): -4.226 -0.062 0.264 0.362 -0.707 1.213 RESID 23 (D): -2.245 0.168 0.303 0.351 0.078 -1.278 RESID 24 (L): -1.394 0.293 0.405 -0.990 0.068 -0.908 RESID 25 (Y): -0.231 0.912 0.264 1.556 -0.095 1.005 RESID 26 (H): 2.203 -0.147 -1.441 0.241 -1.877 -0.072 RESID 27 (E): -1.204 0.191 0.651 0.906 0.513 -0.650 RESID 28 (F): 0.314 0.856 0.599 -0.842 0.383 0.576 RESID 29 (S): 0.238 0.183 -0.861 0.845 -0.039 0.682 RESID 30 (E): -2.433 -0.069 0.478 -0.522 -0.848 0.260 RESID 31 (D): 0.581 0.053 1.907 1.287 -1.951 -0.680 RESID 32 (K): -5.011 -0.608 -0.157 0.688 -5.904 -1.181 RESID 33 (R): -4.141 -0.448 0.457 -0.091 -3.155 -1.440 RESID 34 (S): -0.567 0.689 0.639 0.615 0.451 -0.313 RESID 35 (I): -2.949 -0.053 0.102 -0.130 -2.231 -1.780 RESID 36 (F): 2.687 -1.535 -1.667 0.257 1.875 -0.745 RESID 37 (Y): -6.474 0.339 1.819 1.423 -0.449 -1.268 RESID 38 (F): -11.266 0.681 1.988 1.612 3.096 0.784 RESID 39 (A): -6.354 0.074 3.207 2.250 -2.996 -0.391 RESID 40 (P): ----- ----- -1.624 2.151 -2.102 ----- RESID 41 (T): -10.879 0.402 1.613 -3.624 -0.416 -1.571 RESID 42 (N): 0.941 0.072 -2.020 -1.030 3.695 -1.122 RESID 43 (A): 7.225 0.061 2.556 0.273 -1.498 1.678 RESID 44 (H): 9.332 -0.446 2.706 4.231 1.614 1.768 RESID 45 (K): -4.257 -0.263 1.185 1.618 -1.355 1.097 RESID 46 (D): 0.741 -0.004 -0.481 -0.646 0.034 -1.537 RESID 47 (M): -0.621 -0.360 1.932 -3.214 -3.046 -0.625 RESID 48 (L): -1.833 -0.080 1.615 -0.258 -0.525 0.000 RESID 49 (K): 0.634 0.661 1.445 -0.402 -0.175 -0.378 RESID 50 (A): -0.551 0.546 -0.345 0.424 -0.477 -0.316 RESID 51 (V): 0.434 -0.151 0.608 0.755 0.545 -0.530 RESID 52 (D): 1.859 -0.013 -1.317 0.522 0.043 0.809 RESID 53 (F): 1.449 0.100 -0.787 2.199 1.823 0.064 RESID 54 (F): -0.793 -0.535 0.582 3.910 0.577 -0.379 RESID 55 (K): 2.122 0.326 3.415 1.201 -0.765 0.566 RESID 56 (E): 2.113 -0.112 0.707 0.219 -1.525 0.007 RESID 57 (K): -2.940 -0.351 -1.030 -0.462 -1.734 -0.962 RESID 58 (G): -3.075 ----- -0.543 -0.426 ----- -0.655 RESID 59 (H): 0.298 0.665 -2.567 -3.258 2.038 0.337 RESID 60 (T): 8.687 0.541 -2.299 0.965 0.277 0.916 RESID 61 (A): -0.248 0.975 -2.221 -3.230 2.138 -0.586 RESID 62 (Y): 1.739 ----- -0.014 -0.508 -1.974 1.015 RESID 63 (L): 2.000 0.590 0.381 -0.910 0.960 0.336 RESID 64 (D): 0.422 0.112 -0.050 0.080 -0.711 0.260 RESID 65 (E): 0.890 0.728 -0.310 -0.999 -0.096 0.151 RESID 66 (V): 1.573 0.160 -0.407 -0.160 1.358 0.639 RESID 67 (R): -0.642 0.125 0.951 -0.327 1.343 0.009 RESID 68 (V): 4.330 -0.337 -0.323 2.265 1.324 0.578 RESID 69 (S): -2.215 0.292 -1.399 -3.098 2.163 0.006 RESID 70 (T): -1.628 0.010 -0.592 -0.891 0.279 0.063 RESID 71 (D): 0.922 -0.020 0.004 -1.868 0.738 -0.136 RESID 72 (E): 6.478 -0.552 1.273 1.518 -2.402 0.151 RESID 73 (K): -1.110 0.620 2.038 0.162 0.586 0.678 RESID 74 (D): 5.876 -0.054 -1.332 -1.191 -1.171 -0.583 RESID 75 (F): -0.909 -0.530 -1.964 -1.669 0.255 -0.638 RESID 76 (L): -6.993 -0.161 2.155 -0.488 1.173 -0.585 RESID 77 (Y): -6.608 0.372 2.161 3.093 0.687 -0.767 RESID 78 (E): -4.183 0.514 0.168 0.495 -0.261 0.977 RESID 79 (L): 4.179 0.914 -0.999 -1.032 2.599 0.645 RESID 80 (H): 1.880 0.410 -2.246 -1.612 -0.855 -0.039 RESID 81 (I): 2.946 0.379 -0.870 -1.696 4.243 0.368 DATA CS_STAT_INFO N RMS: 3.787 ppm Count: 78 Average Difference: 0.224 +/- 3.805 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 78 Average Difference: -0.094 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 79 Average Difference: 0.004 +/- 1.481 ppm DATA CS_STAT_INFO CA RMS: 2.133 ppm Count: 80 Average Difference: 0.116 +/- 2.143 ppm DATA CS_STAT_INFO CB RMS: 2.217 ppm Count: 79 Average Difference: 0.058 +/- 2.231 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 78 Average Difference: 0.020 +/- 0.778 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 124.055 -3.625 RESID 2 (H): HA 4.735 4.735 4.929 -0.194 RESID 2 (H): C 173.884 173.884 174.081 -0.197 RESID 2 (H): CA 55.052 55.052 56.218 -1.166 RESID 2 (H): CB 28.666 28.666 30.572 -1.906 RESID 2 (H): H 8.678 8.678 8.731 -0.053 RESID 3 (M): N 122.377 122.377 126.751 -4.374 RESID 3 (M): HA 4.207 4.207 4.689 -0.482 RESID 3 (M): C 174.584 174.584 175.120 -0.536 RESID 3 (M): CA 56.550 56.550 55.226 1.324 RESID 3 (M): CB 33.426 33.426 33.693 -0.267 RESID 3 (M): H 8.240 8.240 8.665 -0.425 RESID 4 (K): N 123.568 123.568 123.234 0.334 RESID 4 (K): HA 4.839 4.839 4.168 0.671 RESID 4 (K): C 175.906 175.906 175.218 0.688 RESID 4 (K): CA 54.800 54.800 56.006 -1.206 RESID 4 (K): CB 34.900 34.900 30.685 4.215 RESID 4 (K): H 8.351 8.351 6.457 1.894 RESID 5 (L): N 123.568 123.568 116.982 6.586 RESID 5 (L): HA 4.839 4.839 5.962 -1.123 RESID 5 (L): C 175.900 175.900 175.590 0.310 RESID 5 (L): CA 53.350 53.350 53.323 0.027 RESID 5 (L): CB 45.900 45.900 45.865 0.035 RESID 5 (L): H 8.281 8.281 8.285 -0.004 RESID 6 (V): N 121.564 121.564 121.160 0.404 RESID 6 (V): HA 4.426 4.426 4.514 -0.088 RESID 6 (V): C 178.200 178.200 175.132 3.068 RESID 6 (V): CA 63.200 63.200 60.667 2.533 RESID 6 (V): CB 33.200 33.200 34.636 -1.437 RESID 6 (V): H 9.276 9.276 9.179 0.097 RESID 7 (L): N 121.564 121.564 127.477 -5.913 RESID 7 (L): HA 4.426 4.426 4.862 -0.436 RESID 7 (L): CA 63.200 63.200 53.317 9.883 RESID 7 (L): CB 33.200 33.200 43.852 -10.652 RESID 7 (L): H 9.276 9.276 8.553 0.723 RESID 8 (A): C 177.040 177.040 177.360 -0.320 RESID 8 (A): CA 51.701 51.701 52.583 -0.882 RESID 8 (A): CB 20.864 20.864 19.738 1.125 RESID 9 (K): N 119.845 119.845 122.633 -2.788 RESID 9 (K): HA 4.128 4.128 3.956 0.172 RESID 9 (K): C 176.075 176.075 178.075 -2.000 RESID 9 (K): CA 56.761 56.761 59.772 -3.011 RESID 9 (K): CB 32.919 32.919 32.568 0.351 RESID 9 (K): H 8.545 8.545 8.807 -0.262 RESID 10 (N): N 119.279 119.279 117.302 1.977 RESID 10 (N): HA 4.645 4.645 4.499 0.146 RESID 10 (N): C 175.443 175.443 176.661 -1.218 RESID 10 (N): CA 53.657 53.657 55.981 -2.325 RESID 10 (N): CB 38.777 38.777 38.091 0.686 RESID 10 (N): H 8.592 8.592 9.122 -0.530 RESID 11 (T): N 111.876 111.876 113.987 -2.111 RESID 11 (T): HA 4.311 4.311 4.181 0.130 RESID 11 (T): C 174.666 174.666 175.715 -1.049 RESID 11 (T): CA 62.044 62.044 64.697 -2.653 RESID 11 (T): CB 69.895 69.895 69.051 0.844 RESID 11 (T): H 8.058 8.058 8.389 -0.331 RESID 12 (R): N 121.152 121.152 119.601 1.551 RESID 12 (R): HA 4.262 4.262 4.361 -0.099 RESID 12 (R): C 176.714 176.714 176.291 0.423 RESID 12 (R): CA 56.822 56.822 56.452 0.370 RESID 12 (R): CB 30.702 30.702 31.122 -0.419 RESID 12 (R): H 8.291 8.291 7.864 0.427 RESID 13 (K): N 120.459 120.459 117.845 2.614 RESID 13 (K): HA 3.896 3.896 3.996 -0.100 RESID 13 (K): C 176.682 176.682 174.822 1.860 RESID 13 (K): CA 56.978 56.978 57.478 -0.500 RESID 13 (K): CB 32.498 32.498 30.503 1.995 RESID 13 (K): H 8.286 8.286 8.655 -0.369 RESID 14 (S): N 114.568 114.568 115.641 -1.073 RESID 14 (S): HA 4.371 4.371 4.726 -0.355 RESID 14 (S): C 173.990 173.990 173.131 0.859 RESID 14 (S): CA 58.617 58.617 57.652 0.965 RESID 14 (S): CB 63.933 63.933 63.969 -0.036 RESID 14 (S): H 7.957 7.957 8.100 -0.143 RESID 15 (D): N 121.565 121.565 120.732 0.833 RESID 15 (D): HA 4.601 4.601 4.396 0.205 RESID 15 (D): C 175.684 175.684 176.581 -0.897 RESID 15 (D): CA 54.149 54.149 55.152 -1.003 RESID 15 (D): CB 41.229 41.229 39.797 1.432 RESID 15 (D): H 8.166 8.166 8.679 -0.513 RESID 16 (A): N 124.173 124.173 120.648 3.525 RESID 16 (A): HA 4.371 4.371 3.996 0.375 RESID 16 (A): C 177.184 177.184 178.522 -1.338 RESID 16 (A): CA 52.337 52.337 54.566 -2.229 RESID 16 (A): CB 19.359 19.359 19.092 0.267 RESID 16 (A): H 8.163 8.163 8.397 -0.234 RESID 17 (K): N 121.152 121.152 115.656 5.496 RESID 17 (K): HA 4.426 4.426 4.395 0.031 RESID 17 (K): C 175.488 175.488 177.675 -2.187 RESID 17 (K): CA 56.205 56.205 57.418 -1.213 RESID 17 (K): CB 34.296 34.296 31.873 2.423 RESID 17 (K): H 8.363 8.363 8.332 0.031 RESID 18 (S): N 116.448 116.448 116.651 -0.203 RESID 18 (S): HA 5.355 5.355 4.177 1.178 RESID 18 (S): C 173.887 173.887 176.217 -2.330 RESID 18 (S): CA 57.248 57.248 61.087 -3.839 RESID 18 (S): CB 64.962 64.962 62.727 2.235 RESID 18 (S): H 8.206 8.206 7.684 0.522 RESID 19 (V): N 117.867 117.867 123.029 -5.162 RESID 19 (V): HA 3.620 3.620 3.664 -0.044 RESID 19 (V): C 174.169 174.169 177.667 -3.498 RESID 19 (V): CA 59.546 59.546 66.590 -7.044 RESID 19 (V): CB 35.902 35.902 31.541 4.361 RESID 19 (V): H 9.086 9.086 7.585 1.501 RESID 20 (E): N 120.843 120.843 120.160 0.683 RESID 20 (E): HA 4.868 4.868 4.192 0.676 RESID 20 (E): C 178.747 178.747 178.630 0.117 RESID 20 (E): CA 54.552 54.552 59.491 -4.939 RESID 20 (E): CB 31.099 31.099 29.155 1.944 RESID 20 (E): H 8.841 8.841 8.264 0.577 RESID 21 (L): N 122.653 122.653 119.058 3.595 RESID 21 (L): HA 3.443 3.443 3.971 -0.528 RESID 21 (L): C 178.799 178.799 179.425 -0.626 RESID 21 (L): CA 58.707 58.707 58.008 0.699 RESID 21 (L): CB 38.571 38.571 41.723 -3.152 RESID 21 (L): H 8.744 8.744 7.617 1.127 RESID 22 (E): N 115.392 115.392 119.065 -3.673 RESID 22 (E): HA 3.989 3.989 4.084 -0.095 RESID 22 (E): C 179.328 179.328 179.551 -0.223 RESID 22 (E): CA 60.080 60.080 59.636 0.444 RESID 22 (E): CB 28.834 28.834 29.478 -0.644 RESID 22 (E): H 8.744 8.744 7.682 1.062 RESID 23 (D): N 118.597 118.597 121.244 -2.647 RESID 23 (D): HA 4.611 4.611 4.605 0.006 RESID 23 (D): C 179.139 179.139 178.886 0.253 RESID 23 (D): CA 57.519 57.519 57.258 0.261 RESID 23 (D): CB 40.442 40.442 40.546 -0.104 RESID 23 (D): H 7.098 7.098 8.695 -1.597 RESID 24 (L): N 119.869 119.869 120.623 -0.754 RESID 24 (L): HA 3.934 3.934 3.936 -0.002 RESID 24 (L): C 179.045 179.045 178.941 0.104 RESID 24 (L): CA 57.549 57.549 58.315 -0.766 RESID 24 (L): CB 41.550 41.550 41.790 -0.240 RESID 24 (L): H 7.576 7.576 8.569 -0.993 RESID 25 (Y): N 118.100 118.100 119.357 -1.257 RESID 25 (Y): HA 4.367 4.367 3.696 0.671 RESID 25 (Y): C 177.945 177.945 177.842 0.103 RESID 25 (Y): CA 62.606 62.606 60.953 1.653 RESID 25 (Y): CB 37.948 37.948 38.161 -0.213 RESID 25 (Y): H 8.320 8.320 7.406 0.914 RESID 26 (H): N 119.440 119.440 118.267 1.173 RESID 26 (H): HA 4.371 4.371 4.477 -0.106 RESID 26 (H): C 176.559 176.559 178.076 -1.517 RESID 26 (H): CA 59.519 59.519 59.813 -0.294 RESID 26 (H): CB 28.128 28.128 30.032 -1.904 RESID 26 (H): H 8.383 8.383 8.690 -0.307 RESID 27 (E): N 119.915 119.915 121.682 -1.767 RESID 27 (E): HA 4.258 4.258 4.264 -0.006 RESID 27 (E): C 179.163 179.163 178.635 0.528 RESID 27 (E): CA 60.075 60.075 59.034 1.041 RESID 27 (E): CB 29.535 29.535 29.728 -0.193 RESID 27 (E): H 8.288 8.288 9.004 -0.716 RESID 28 (F): N 120.500 120.500 120.783 -0.283 RESID 28 (F): HA 4.972 4.972 4.469 0.503 RESID 28 (F): C 177.386 177.386 177.176 0.210 RESID 28 (F): CA 60.401 60.401 60.823 -0.422 RESID 28 (F): CB 39.568 39.568 39.454 0.114 RESID 28 (F): H 8.568 8.568 8.019 0.549 RESID 29 (S): N 114.306 114.306 114.937 -0.631 RESID 29 (S): HA 4.288 4.288 4.122 0.166 RESID 29 (S): C 175.656 175.656 176.689 -1.033 RESID 29 (S): CA 61.058 61.058 60.395 0.663 RESID 29 (S): CB 63.555 63.555 63.518 0.037 RESID 29 (S): H 8.479 8.479 7.941 0.538 RESID 30 (E): N 118.322 118.322 121.436 -3.114 RESID 30 (E): HA 4.092 4.092 4.124 -0.032 RESID 30 (E): C 177.312 177.312 176.857 0.455 RESID 30 (E): CA 57.580 57.580 58.302 -0.722 RESID 30 (E): CB 29.577 29.577 30.395 -0.818 RESID 30 (E): H 8.428 8.428 8.062 0.366 RESID 31 (D): N 115.630 115.630 114.308 1.322 RESID 31 (D): HA 4.810 4.810 4.771 0.039 RESID 31 (D): C 175.723 175.723 173.748 1.975 RESID 31 (D): CA 53.974 53.974 52.939 1.035 RESID 31 (D): CB 40.818 40.818 43.650 -2.832 RESID 31 (D): H 7.303 7.303 8.027 -0.724 RESID 32 (K): N 114.357 114.357 118.703 -4.346 RESID 32 (K): HA 3.827 3.827 4.474 -0.647 RESID 32 (K): C 175.716 175.716 175.632 0.084 RESID 32 (K): CA 56.162 56.162 55.351 0.811 RESID 32 (K): CB 28.381 28.381 34.189 -5.808 RESID 32 (K): H 7.148 7.148 8.199 -1.051 RESID 33 (R): N 120.929 120.929 125.951 -5.022 RESID 33 (R): HA 4.201 4.201 4.646 -0.445 RESID 33 (R): C 173.982 173.982 173.591 0.391 RESID 33 (R): CA 56.194 56.194 55.858 0.336 RESID 33 (R): CB 30.642 30.642 34.062 -3.420 RESID 33 (R): H 7.388 7.388 8.815 -1.427 RESID 34 (S): N 115.867 115.867 113.753 2.114 RESID 34 (S): HA 5.355 5.355 4.781 0.574 RESID 34 (S): C 172.754 172.754 172.352 0.402 RESID 34 (S): CA 58.236 58.236 56.913 1.323 RESID 34 (S): CB 65.212 65.212 66.275 -1.063 RESID 34 (S): H 8.173 8.173 8.062 0.111 RESID 35 (I): N 119.621 119.621 113.760 5.861 RESID 35 (I): HA 4.863 4.863 4.794 0.069 RESID 35 (I): C 174.069 174.069 173.689 0.380 RESID 35 (I): CA 59.956 59.956 59.376 0.581 RESID 35 (I): CB 40.655 40.655 41.581 -0.926 RESID 35 (I): H 6.779 6.779 8.342 -1.563 RESID 36 (F): N 124.305 124.305 121.413 2.892 RESID 36 (F): HA 4.453 4.453 5.645 -1.192 RESID 36 (F): C 173.204 173.204 175.205 -2.001 RESID 36 (F): CA 56.416 56.416 56.974 -0.558 RESID 36 (F): CB 44.817 44.817 41.999 2.818 RESID 36 (F): H 8.411 8.411 9.048 -0.637 RESID 37 (Y): N 118.743 118.743 124.450 -5.707 RESID 37 (Y): HA 5.570 5.570 5.390 0.180 RESID 37 (Y): C 175.455 175.455 173.813 1.642 RESID 37 (Y): CA 56.518 56.518 56.011 0.507 RESID 37 (Y): CB 40.991 40.991 41.838 -0.847 RESID 37 (Y): H 8.353 8.353 9.476 -1.123 RESID 38 (F): N 119.236 119.236 130.178 -10.942 RESID 38 (F): HA 5.160 5.160 4.407 0.753 RESID 38 (F): C 174.650 174.650 172.712 1.938 RESID 38 (F): CA 56.842 56.842 55.378 1.464 RESID 38 (F): CB 42.619 42.619 39.353 3.266 RESID 38 (F): H 9.756 9.756 8.766 0.990 RESID 39 (A): N 122.516 122.516 129.415 -6.899 RESID 39 (A): HA 4.540 4.540 4.439 0.101 RESID 39 (A): C 177.042 177.042 174.121 2.921 RESID 39 (A): CA 50.843 50.843 48.662 2.181 RESID 39 (A): CB 18.578 18.578 21.617 -3.039 RESID 39 (A): H 7.738 7.738 8.480 -0.742 RESID 40 (P): C 175.411 175.411 176.965 -1.554 RESID 40 (P): CA 64.288 64.288 62.990 1.298 RESID 40 (P): CB 31.104 31.104 32.747 -1.643 RESID 41 (T): N 105.878 105.878 116.006 -10.128 RESID 41 (T): HA 4.190 4.190 3.664 0.526 RESID 41 (T): C 176.400 176.400 174.977 1.423 RESID 41 (T): CA 61.937 61.937 65.159 -3.222 RESID 41 (T): CB 68.331 68.331 68.739 -0.408 RESID 41 (T): H 6.715 6.715 8.151 -1.436 RESID 42 (N): N 118.863 118.863 117.495 1.368 RESID 42 (N): HA 4.535 4.535 4.577 -0.042 RESID 42 (N): C 173.764 173.764 175.099 -1.335 RESID 42 (N): CA 54.176 54.176 54.535 -0.359 RESID 42 (N): CB 41.715 41.715 37.639 4.077 RESID 42 (N): H 7.153 7.153 8.241 -1.088 RESID 43 (A): N 126.174 126.174 121.294 4.880 RESID 43 (A): HA 4.425 4.425 4.470 -0.045 RESID 43 (A): C 179.308 179.308 176.668 2.640 RESID 43 (A): CA 51.982 51.982 52.075 -0.093 RESID 43 (A): CB 18.294 18.294 19.690 -1.396 RESID 43 (A): H 9.465 9.465 7.636 1.829 RESID 44 (H): N 126.251 126.251 116.392 9.859 RESID 44 (H): HA 3.827 3.827 4.147 -0.320 RESID 44 (H): C 177.407 177.407 174.831 2.576 RESID 44 (H): CA 61.025 61.025 56.779 4.246 RESID 44 (H): CB 28.630 28.630 26.917 1.713 RESID 44 (H): H 9.407 9.407 7.862 1.545 RESID 45 (K): N 114.990 114.990 119.438 -4.448 RESID 45 (K): HA 3.883 3.883 4.232 -0.349 RESID 45 (K): C 178.284 178.284 177.222 1.062 RESID 45 (K): CA 59.249 59.249 58.567 0.682 RESID 45 (K): CB 31.834 31.834 32.816 -0.982 RESID 45 (K): H 8.960 8.960 7.893 1.067 RESID 46 (D): N 120.411 120.411 119.449 0.962 RESID 46 (D): HA 4.426 4.426 4.440 -0.014 RESID 46 (D): C 177.773 177.773 178.142 -0.369 RESID 46 (D): CA 57.016 57.016 57.221 -0.205 RESID 46 (D): CB 39.897 39.897 40.187 -0.290 RESID 46 (D): H 6.777 6.777 8.576 -1.799 RESID 47 (M): N 118.178 118.178 118.824 -0.646 RESID 47 (M): HA 3.879 3.879 4.295 -0.416 RESID 47 (M): C 179.499 179.499 177.740 1.759 RESID 47 (M): CA 56.052 56.052 59.089 -3.037 RESID 47 (M): CB 29.601 29.601 32.703 -3.102 RESID 47 (M): H 7.367 7.367 7.984 -0.617 RESID 48 (L): N 117.665 117.665 119.486 -1.821 RESID 48 (L): HA 3.847 3.847 3.960 -0.113 RESID 48 (L): C 179.843 179.843 178.362 1.481 RESID 48 (L): CA 57.580 57.580 57.776 -0.196 RESID 48 (L): CB 40.953 40.953 41.595 -0.642 RESID 48 (L): H 7.672 7.672 7.526 0.146 RESID 49 (K): N 119.326 119.326 118.426 0.900 RESID 49 (K): HA 4.127 4.127 3.525 0.602 RESID 49 (K): C 179.684 179.684 178.259 1.425 RESID 49 (K): CA 58.799 58.799 59.059 -0.260 RESID 49 (K): CB 31.453 31.453 31.808 -0.355 RESID 49 (K): H 7.420 7.420 7.626 -0.206 RESID 50 (A): N 122.022 122.022 122.565 -0.543 RESID 50 (A): HA 4.043 4.043 3.370 0.673 RESID 50 (A): C 178.818 178.818 178.671 0.147 RESID 50 (A): CA 55.169 55.169 54.704 0.465 RESID 50 (A): CB 17.300 17.300 17.532 -0.232 RESID 50 (A): H 7.551 7.551 7.643 -0.092 RESID 51 (V): N 118.165 118.165 118.013 0.152 RESID 51 (V): HA 3.442 3.442 3.598 -0.156 RESID 51 (V): C 178.646 178.646 178.117 0.529 RESID 51 (V): CA 67.206 67.206 66.476 0.730 RESID 51 (V): CB 31.453 31.453 30.810 0.643 RESID 51 (V): H 7.226 7.226 7.392 -0.166 RESID 52 (D): N 122.298 122.298 120.421 1.877 RESID 52 (D): HA 4.371 4.371 4.316 0.055 RESID 52 (D): C 177.898 177.898 179.045 -1.147 RESID 52 (D): CA 57.571 57.571 57.075 0.496 RESID 52 (D): CB 40.386 40.386 40.108 0.278 RESID 52 (D): H 8.232 8.232 7.316 0.916 RESID 53 (F): N 121.541 121.541 120.063 1.478 RESID 53 (F): HA 4.321 4.321 4.191 0.130 RESID 53 (F): C 177.224 177.224 178.106 -0.882 RESID 53 (F): CA 61.080 61.080 59.064 2.016 RESID 53 (F): CB 39.700 39.700 37.895 1.805 RESID 53 (F): H 8.240 8.240 7.843 0.397 RESID 54 (F): N 115.925 115.925 117.527 -1.602 RESID 54 (F): HA 3.655 3.655 4.204 -0.549 RESID 54 (F): C 178.269 178.269 177.239 1.030 RESID 54 (F): CA 64.200 64.200 59.795 4.405 RESID 54 (F): CB 38.578 38.578 38.116 0.462 RESID 54 (F): H 7.755 7.755 7.854 -0.099 RESID 55 (K): N 120.251 120.251 117.515 2.736 RESID 55 (K): HA 4.426 4.426 4.009 0.417 RESID 55 (K): C 181.484 181.484 178.503 2.981 RESID 55 (K): CA 59.629 59.629 58.941 0.688 RESID 55 (K): CB 31.739 31.739 32.476 -0.737 RESID 55 (K): H 8.213 8.213 7.645 0.568 RESID 56 (E): N 120.146 120.146 117.847 2.299 RESID 56 (E): HA 3.993 3.993 4.132 -0.139 RESID 56 (E): C 178.085 178.085 177.589 0.496 RESID 56 (E): CA 58.788 58.788 58.451 0.337 RESID 56 (E): CB 28.596 28.596 30.167 -1.571 RESID 56 (E): H 7.850 7.850 8.004 -0.154 RESID 57 (K): N 115.940 115.940 118.944 -3.004 RESID 57 (K): HA 4.103 4.103 4.453 -0.350 RESID 57 (K): C 176.225 176.225 176.695 -0.470 RESID 57 (K): CA 54.572 54.572 55.101 -0.529 RESID 57 (K): CB 32.036 32.036 33.732 -1.696 RESID 57 (K): H 7.019 7.019 7.804 -0.785 RESID 58 (G): N 106.593 106.593 109.074 -2.481 RESID 58 (G): C 174.350 174.350 174.897 -0.547 RESID 58 (G): CA 45.500 45.500 45.306 0.194 RESID 58 (G): H 7.883 7.883 8.389 -0.506 RESID 59 (H): N 117.962 117.962 116.180 1.782 RESID 59 (H): HA 4.867 4.867 4.217 0.650 RESID 59 (H): C 173.271 173.271 174.389 -1.118 RESID 59 (H): CA 54.778 54.778 55.769 -0.991 RESID 59 (H): CB 31.685 31.685 29.184 2.501 RESID 59 (H): H 8.218 8.218 8.216 0.002 RESID 60 (T): N 119.624 119.624 108.539 11.085 RESID 60 (T): HA 4.430 4.430 4.133 0.297 RESID 60 (T): C 171.430 171.430 173.449 -2.019 RESID 60 (T): CA 63.480 63.480 60.684 2.796 RESID 60 (T): CB 69.761 69.761 70.750 -0.989 RESID 60 (T): H 8.780 8.780 7.324 1.456 RESID 61 (A): N 126.706 126.706 120.913 5.793 RESID 61 (A): HA 5.246 5.246 4.362 0.884 RESID 61 (A): C 174.753 174.753 175.510 -0.757 RESID 61 (A): CA 49.772 49.772 52.556 -2.784 RESID 61 (A): CB 22.889 22.889 20.499 2.390 RESID 61 (A): H 7.795 7.795 7.842 -0.047 RESID 62 (Y): N 117.859 117.859 116.838 1.021 RESID 62 (Y): C 173.431 173.431 173.684 -0.253 RESID 62 (Y): CA 56.647 56.647 57.192 -0.545 RESID 62 (Y): CB 40.549 40.549 42.502 -1.953 RESID 62 (Y): H 8.711 8.711 8.004 0.707 RESID 63 (L): N 125.044 125.044 122.101 2.943 RESID 63 (L): HA 5.411 5.411 5.363 0.048 RESID 63 (L): C 175.319 175.319 174.859 0.460 RESID 63 (L): CA 53.230 53.230 53.465 -0.235 RESID 63 (L): CB 45.701 45.701 45.529 0.172 RESID 63 (L): H 8.746 8.746 8.473 0.273 RESID 64 (D): N 125.463 125.463 123.151 2.312 RESID 64 (D): HA 5.199 5.199 5.046 0.153 RESID 64 (D): C 174.512 174.512 174.270 0.242 RESID 64 (D): CA 52.700 52.700 52.397 0.303 RESID 64 (D): CB 43.954 43.954 44.456 -0.502 RESID 64 (D): H 9.293 9.293 9.059 0.234 RESID 65 (E): N 120.711 120.711 120.568 0.143 RESID 65 (E): HA 5.067 5.067 4.323 0.744 RESID 65 (E): C 175.652 175.652 176.416 -0.764 RESID 65 (E): CA 55.643 55.643 57.381 -1.738 RESID 65 (E): CB 30.455 30.455 30.819 -0.364 RESID 65 (E): H 8.715 8.715 8.551 0.164 RESID 66 (V): N 122.936 122.936 122.287 0.649 RESID 66 (V): HA 4.430 4.430 4.004 0.426 RESID 66 (V): C 175.065 175.065 176.138 -1.073 RESID 66 (V): CA 60.991 60.991 64.229 -3.238 RESID 66 (V): CB 34.280 34.280 32.520 1.760 RESID 66 (V): H 9.156 9.156 9.006 0.150 RESID 67 (R): N 126.104 126.104 128.564 -2.460 RESID 67 (R): HA 4.541 4.541 4.452 0.089 RESID 67 (R): C 176.708 176.708 175.633 1.075 RESID 67 (R): CA 56.080 56.080 55.458 0.622 RESID 67 (R): CB 30.908 30.908 28.542 2.366 RESID 67 (R): H 8.734 8.734 8.854 -0.120 RESID 68 (V): N 120.707 120.707 116.495 4.212 RESID 68 (V): HA 4.152 4.152 4.625 -0.473 RESID 68 (V): C 175.931 175.931 176.055 -0.124 RESID 68 (V): CA 62.776 62.776 60.973 1.803 RESID 68 (V): CB 32.489 32.489 31.190 1.299 RESID 68 (V): H 8.384 8.384 7.892 0.492 RESID 69 (S): N 116.156 116.156 118.509 -2.353 RESID 69 (S): HA 4.693 4.693 4.302 0.391 RESID 69 (S): C 174.544 174.544 176.506 -1.962 RESID 69 (S): CA 57.754 57.754 62.289 -4.535 RESID 69 (S): CB 64.831 64.831 62.708 2.123 RESID 69 (S): H 8.067 8.067 7.851 0.216 RESID 70 (T): N 110.753 110.753 116.982 -6.229 RESID 70 (T): HA 4.152 4.152 4.122 0.030 RESID 70 (T): C 174.865 174.865 175.380 -0.515 RESID 70 (T): CA 63.831 63.831 66.053 -2.222 RESID 70 (T): CB 68.956 68.956 68.481 0.476 RESID 70 (T): H 8.095 8.095 8.506 -0.411 RESID 71 (D): N 121.817 121.817 120.733 1.084 RESID 71 (D): HA 4.590 4.590 4.576 0.014 RESID 71 (D): C 176.746 176.746 176.911 -0.165 RESID 71 (D): CA 54.264 54.264 56.109 -1.845 RESID 71 (D): CB 41.425 41.425 40.825 0.600 RESID 71 (D): H 8.076 8.076 8.382 -0.306 RESID 72 (E): N 123.635 123.635 116.377 7.258 RESID 72 (E): HA 3.993 3.993 4.574 -0.581 RESID 72 (E): C 176.971 176.971 175.759 1.212 RESID 72 (E): CA 58.219 58.219 56.404 1.815 RESID 72 (E): CB 29.702 29.702 31.672 -1.970 RESID 72 (E): H 8.514 8.514 8.055 0.459 RESID 73 (K): N 117.857 117.857 117.803 0.054 RESID 73 (K): HA 4.643 4.643 4.071 0.572 RESID 73 (K): C 176.508 176.508 175.927 0.581 RESID 73 (K): CA 57.080 57.080 57.617 -0.537 RESID 73 (K): CB 32.203 32.203 31.397 0.806 RESID 73 (K): H 8.423 8.423 8.584 -0.161 RESID 74 (D): N 120.580 120.580 117.117 3.463 RESID 74 (D): HA 4.758 4.758 4.654 0.104 RESID 74 (D): C 174.059 174.059 175.915 -1.856 RESID 74 (D): CA 53.279 53.279 56.032 -2.753 RESID 74 (D): CB 40.578 40.578 42.183 -1.605 RESID 74 (D): H 7.918 7.918 8.605 -0.687 RESID 75 (F): N 118.513 118.513 118.934 -0.421 RESID 75 (F): HA 5.363 5.363 5.700 -0.337 RESID 75 (F): C 173.038 173.038 175.417 -2.379 RESID 75 (F): CA 55.522 55.522 57.229 -1.707 RESID 75 (F): CB 41.714 41.714 40.029 1.685 RESID 75 (F): H 7.397 7.397 8.031 -0.634 RESID 76 (L): N 116.773 116.773 124.660 -7.887 RESID 76 (L): HA 4.643 4.643 4.602 0.041 RESID 76 (L): C 177.553 177.553 175.407 2.146 RESID 76 (L): CA 53.619 53.619 54.681 -1.062 RESID 76 (L): CB 45.701 45.701 43.490 2.211 RESID 76 (L): H 8.774 8.774 9.062 -0.288 RESID 77 (Y): N 118.377 118.377 124.608 -6.231 RESID 77 (Y): HA 5.415 5.415 4.914 0.501 RESID 77 (Y): C 175.479 175.479 173.270 2.209 RESID 77 (Y): CA 58.391 58.391 56.036 2.355 RESID 77 (Y): CB 41.100 41.100 41.322 -0.222 RESID 77 (Y): H 8.589 8.589 9.262 -0.673 RESID 78 (E): N 123.875 123.875 128.760 -4.885 RESID 78 (E): HA 4.973 4.973 4.817 0.156 RESID 78 (E): C 174.120 174.120 174.080 0.040 RESID 78 (E): CA 54.378 54.378 53.747 0.631 RESID 78 (E): CB 32.640 32.640 33.394 -0.754 RESID 78 (E): H 9.576 9.576 8.467 1.109 RESID 79 (L): N 128.661 128.661 122.657 6.004 RESID 79 (L): HA 5.289 5.289 4.775 0.514 RESID 79 (L): C 174.219 174.219 175.066 -0.847 RESID 79 (L): CA 53.149 53.149 53.331 -0.182 RESID 79 (L): CB 46.630 46.630 44.051 2.579 RESID 79 (L): H 9.139 9.139 8.763 0.376 RESID 80 (H): N 124.886 124.886 122.215 2.671 RESID 80 (H): HA 5.430 5.430 5.166 0.264 RESID 80 (H): C 173.346 173.346 177.086 -3.740 RESID 80 (H): CA 53.149 53.149 54.310 -1.161 RESID 80 (H): CB 30.768 30.768 30.582 0.186 RESID 80 (H): H 8.897 8.897 8.821 0.076 RESID 81 (I): N 125.173 125.173 123.641 1.532 RESID 81 (I): HA 4.290 4.290 3.530 0.760 RESID 81 (I): C 174.600 174.600 176.280 -1.680 RESID 81 (I): CA 60.500 60.500 64.338 -3.838 RESID 81 (I): CB 39.700 39.700 38.151 1.549 RESID 81 (I): H 8.909 8.909 9.394 -0.485 N HA C CA CB H RESID 3 (M): -4.374 -0.482 -0.536 1.324 -0.267 -0.425 RESID 4 (K): 0.334 0.671 0.688 -1.206 4.215 1.894 RESID 5 (L): 6.586 -1.123 0.310 0.027 0.035 -0.004 RESID 6 (V): 0.404 -0.088 3.068 2.533 -1.437 0.097 RESID 7 (L): -5.913 -0.436 ----- 9.883 -10.652 0.723 RESID 8 (A): ----- ----- -0.320 -0.882 1.125 ----- RESID 9 (K): -2.788 0.172 -2.000 -3.011 0.351 -0.262 RESID 10 (N): 1.977 0.146 -1.218 -2.325 0.686 -0.530 RESID 11 (T): -2.111 0.130 -1.049 -2.653 0.844 -0.331 RESID 12 (R): 1.551 -0.099 0.423 0.370 -0.419 0.427 RESID 13 (K): 2.614 -0.100 1.860 -0.500 1.995 -0.369 RESID 14 (S): -1.073 -0.355 0.859 0.965 -0.036 -0.143 RESID 15 (D): 0.833 0.205 -0.897 -1.003 1.432 -0.513 RESID 16 (A): 3.525 0.375 -1.338 -2.229 0.267 -0.234 RESID 17 (K): 5.496 0.031 -2.187 -1.213 2.423 0.031 RESID 18 (S): -0.203 1.178 -2.330 -3.839 2.235 0.522 RESID 19 (V): -5.162 -0.044 -3.498 -7.044 4.361 1.501 RESID 20 (E): 0.683 0.676 0.117 -4.939 1.944 0.577 RESID 21 (L): 3.595 -0.528 -0.626 0.699 -3.152 1.127 RESID 22 (E): -3.673 -0.095 -0.223 0.444 -0.644 1.062 RESID 23 (D): -2.647 0.006 0.253 0.261 -0.104 -1.597 RESID 24 (L): -0.754 -0.002 0.104 -0.766 -0.240 -0.993 RESID 25 (Y): -1.257 0.671 0.103 1.653 -0.213 0.914 RESID 26 (H): 1.173 -0.106 -1.517 -0.294 -1.904 -0.307 RESID 27 (E): -1.767 -0.006 0.528 1.041 -0.193 -0.716 RESID 28 (F): -0.283 0.503 0.210 -0.422 0.114 0.549 RESID 29 (S): -0.631 0.166 -1.033 0.663 0.037 0.538 RESID 30 (E): -3.114 -0.032 0.455 -0.722 -0.818 0.366 RESID 31 (D): 1.322 0.039 1.975 1.035 -2.832 -0.724 RESID 32 (K): -4.346 -0.647 0.084 0.811 -5.808 -1.051 RESID 33 (R): -5.022 -0.445 0.391 0.336 -3.420 -1.427 RESID 34 (S): 2.114 0.574 0.402 1.323 -1.063 0.111 RESID 35 (I): 5.861 0.069 0.380 0.581 -0.926 -1.563 RESID 36 (F): 2.892 -1.192 -2.001 -0.558 2.818 -0.637 RESID 37 (Y): -5.707 0.180 1.642 0.507 -0.847 -1.123 RESID 38 (F): -10.942 0.753 1.938 1.464 3.266 0.990 RESID 39 (A): -6.899 0.101 2.921 2.181 -3.039 -0.742 RESID 40 (P): ----- ----- -1.554 1.298 -1.643 ----- RESID 41 (T): -10.128 0.526 1.423 -3.222 -0.408 -1.436 RESID 42 (N): 1.368 -0.042 -1.335 -0.359 4.077 -1.088 RESID 43 (A): 4.880 -0.045 2.640 -0.093 -1.396 1.829 RESID 44 (H): 9.859 -0.320 2.576 4.246 1.713 1.545 RESID 45 (K): -4.448 -0.349 1.062 0.682 -0.982 1.067 RESID 46 (D): 0.962 -0.014 -0.369 -0.205 -0.290 -1.799 RESID 47 (M): -0.646 -0.416 1.759 -3.037 -3.102 -0.617 RESID 48 (L): -1.821 -0.113 1.481 -0.196 -0.642 0.146 RESID 49 (K): 0.900 0.602 1.425 -0.260 -0.355 -0.206 RESID 50 (A): -0.543 0.673 0.147 0.465 -0.232 -0.092 RESID 51 (V): 0.152 -0.156 0.529 0.730 0.643 -0.166 RESID 52 (D): 1.877 0.055 -1.147 0.496 0.278 0.916 RESID 53 (F): 1.478 0.130 -0.882 2.016 1.805 0.397 RESID 54 (F): -1.602 -0.549 1.030 4.405 0.462 -0.099 RESID 55 (K): 2.736 0.417 2.981 0.688 -0.737 0.568 RESID 56 (E): 2.299 -0.139 0.496 0.337 -1.571 -0.154 RESID 57 (K): -3.004 -0.350 -0.470 -0.529 -1.696 -0.785 RESID 58 (G): -2.481 ----- -0.547 0.194 ----- -0.506 RESID 59 (H): 1.782 0.650 -1.118 -0.991 2.501 0.002 RESID 60 (T): 11.085 0.297 -2.019 2.796 -0.989 1.456 RESID 61 (A): 5.793 0.884 -0.757 -2.784 2.390 -0.047 RESID 62 (Y): 1.021 ----- -0.253 -0.545 -1.953 0.707 RESID 63 (L): 2.943 0.048 0.460 -0.235 0.172 0.273 RESID 64 (D): 2.312 0.153 0.242 0.303 -0.502 0.234 RESID 65 (E): 0.143 0.744 -0.764 -1.738 -0.364 0.164 RESID 66 (V): 0.649 0.426 -1.073 -3.238 1.760 0.150 RESID 67 (R): -2.460 0.089 1.075 0.622 2.366 -0.120 RESID 68 (V): 4.212 -0.473 -0.124 1.803 1.299 0.492 RESID 69 (S): -2.353 0.391 -1.962 -4.535 2.123 0.216 RESID 70 (T): -6.229 0.030 -0.515 -2.222 0.476 -0.411 RESID 71 (D): 1.084 0.014 -0.165 -1.845 0.600 -0.306 RESID 72 (E): 7.258 -0.581 1.212 1.815 -1.970 0.459 RESID 73 (K): 0.054 0.572 0.581 -0.537 0.806 -0.161 RESID 74 (D): 3.463 0.104 -1.856 -2.753 -1.605 -0.687 RESID 75 (F): -0.421 -0.337 -2.379 -1.707 1.685 -0.634 RESID 76 (L): -7.887 0.041 2.146 -1.062 2.211 -0.288 RESID 77 (Y): -6.231 0.501 2.209 2.355 -0.222 -0.673 RESID 78 (E): -4.885 0.156 0.040 0.631 -0.754 1.109 RESID 79 (L): 6.004 0.514 -0.847 -0.182 2.579 0.376 RESID 80 (H): 2.671 0.264 -3.740 -1.161 0.186 0.076 RESID 81 (I): 1.532 0.760 -1.680 -3.838 1.549 -0.485 DATA CS_STAT_INFO N RMS: 4.111 ppm Count: 78 Average Difference: 0.102 +/- 4.136 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 78 Average Difference: -0.078 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.454 ppm Count: 79 Average Difference: 0.029 +/- 1.463 ppm DATA CS_STAT_INFO CA RMS: 2.269 ppm Count: 80 Average Difference: 0.226 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 2.196 ppm Count: 79 Average Difference: 0.019 +/- 2.210 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 78 Average Difference: 0.011 +/- 0.793 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 119.997 0.433 RESID 2 (H): HA 4.735 4.735 4.473 0.262 RESID 2 (H): C 173.884 173.884 174.252 -0.368 RESID 2 (H): CA 55.052 55.052 57.922 -2.870 RESID 2 (H): CB 28.666 28.666 28.432 0.234 RESID 2 (H): H 8.678 8.678 8.691 -0.013 RESID 3 (M): N 122.377 122.377 113.168 9.209 RESID 3 (M): HA 4.207 4.207 4.687 -0.480 RESID 3 (M): C 174.584 174.584 175.590 -1.006 RESID 3 (M): CA 56.550 56.550 55.867 0.683 RESID 3 (M): CB 33.426 33.426 33.444 -0.018 RESID 3 (M): H 8.240 8.240 7.753 0.487 RESID 4 (K): N 123.568 123.568 121.951 1.617 RESID 4 (K): HA 4.839 4.839 4.649 0.190 RESID 4 (K): C 175.906 175.906 174.839 1.067 RESID 4 (K): CA 54.800 54.800 55.637 -0.837 RESID 4 (K): CB 34.900 34.900 32.285 2.615 RESID 4 (K): H 8.351 8.351 8.342 0.009 RESID 5 (L): N 123.568 123.568 114.673 8.895 RESID 5 (L): HA 4.839 4.839 5.736 -0.897 RESID 5 (L): C 175.900 175.900 175.275 0.625 RESID 5 (L): CA 53.350 53.350 53.172 0.178 RESID 5 (L): CB 45.900 45.900 45.771 0.129 RESID 5 (L): H 8.281 8.281 7.216 1.065 RESID 6 (V): N 121.564 121.564 119.208 2.356 RESID 6 (V): HA 4.426 4.426 4.222 0.204 RESID 6 (V): C 178.200 178.200 174.549 3.651 RESID 6 (V): CA 63.200 63.200 60.781 2.419 RESID 6 (V): CB 33.200 33.200 33.955 -0.755 RESID 6 (V): H 9.276 9.276 8.594 0.682 RESID 7 (L): N 121.564 121.564 125.966 -4.402 RESID 7 (L): HA 4.426 4.426 5.264 -0.838 RESID 7 (L): CA 63.200 63.200 52.819 10.381 RESID 7 (L): CB 33.200 33.200 45.397 -12.197 RESID 7 (L): H 9.276 9.276 8.514 0.762 RESID 8 (A): C 177.040 177.040 177.829 -0.789 RESID 8 (A): CA 51.701 51.701 52.638 -0.937 RESID 8 (A): CB 20.864 20.864 20.034 0.830 RESID 9 (K): N 119.845 119.845 123.797 -3.952 RESID 9 (K): HA 4.128 4.128 4.003 0.125 RESID 9 (K): C 176.075 176.075 178.698 -2.623 RESID 9 (K): CA 56.761 56.761 59.327 -2.566 RESID 9 (K): CB 32.919 32.919 32.572 0.346 RESID 9 (K): H 8.545 8.545 8.943 -0.398 RESID 10 (N): N 119.279 119.279 116.976 2.303 RESID 10 (N): HA 4.645 4.645 4.510 0.135 RESID 10 (N): C 175.443 175.443 176.982 -1.539 RESID 10 (N): CA 53.657 53.657 55.524 -1.867 RESID 10 (N): CB 38.777 38.777 38.311 0.466 RESID 10 (N): H 8.592 8.592 9.481 -0.889 RESID 11 (T): N 111.876 111.876 110.812 1.064 RESID 11 (T): HA 4.311 4.311 4.257 0.054 RESID 11 (T): C 174.666 174.666 175.950 -1.284 RESID 11 (T): CA 62.044 62.044 63.953 -1.909 RESID 11 (T): CB 69.895 69.895 69.326 0.568 RESID 11 (T): H 8.058 8.058 8.264 -0.206 RESID 12 (R): N 121.152 121.152 119.240 1.912 RESID 12 (R): HA 4.262 4.262 4.448 -0.186 RESID 12 (R): C 176.714 176.714 175.857 0.857 RESID 12 (R): CA 56.822 56.822 55.961 0.861 RESID 12 (R): CB 30.702 30.702 31.923 -1.221 RESID 12 (R): H 8.291 8.291 7.656 0.635 RESID 13 (K): N 120.459 120.459 117.679 2.780 RESID 13 (K): HA 3.896 3.896 3.980 -0.084 RESID 13 (K): C 176.682 176.682 177.117 -0.435 RESID 13 (K): CA 56.978 56.978 57.581 -0.603 RESID 13 (K): CB 32.498 32.498 31.580 0.918 RESID 13 (K): H 8.286 8.286 8.230 0.056 RESID 14 (S): N 114.568 114.568 112.886 1.682 RESID 14 (S): HA 4.371 4.371 4.264 0.107 RESID 14 (S): C 173.990 173.990 175.055 -1.065 RESID 14 (S): CA 58.617 58.617 60.293 -1.676 RESID 14 (S): CB 63.933 63.933 63.300 0.632 RESID 14 (S): H 7.957 7.957 8.360 -0.403 RESID 15 (D): N 121.565 121.565 116.576 4.989 RESID 15 (D): HA 4.601 4.601 4.659 -0.058 RESID 15 (D): C 175.684 175.684 175.800 -0.116 RESID 15 (D): CA 54.149 54.149 54.309 -0.160 RESID 15 (D): CB 41.229 41.229 40.503 0.726 RESID 15 (D): H 8.166 8.166 8.220 -0.054 RESID 16 (A): N 124.173 124.173 122.585 1.588 RESID 16 (A): HA 4.371 4.371 4.244 0.127 RESID 16 (A): C 177.184 177.184 177.388 -0.204 RESID 16 (A): CA 52.337 52.337 52.469 -0.132 RESID 16 (A): CB 19.359 19.359 19.168 0.191 RESID 16 (A): H 8.163 8.163 8.181 -0.018 RESID 17 (K): N 121.152 121.152 117.636 3.516 RESID 17 (K): HA 4.426 4.426 4.203 0.223 RESID 17 (K): C 175.488 175.488 176.530 -1.042 RESID 17 (K): CA 56.205 56.205 56.644 -0.439 RESID 17 (K): CB 34.296 34.296 32.509 1.787 RESID 17 (K): H 8.363 8.363 7.409 0.954 RESID 18 (S): N 116.448 116.448 113.981 2.467 RESID 18 (S): HA 5.355 5.355 4.051 1.304 RESID 18 (S): C 173.887 173.887 175.409 -1.522 RESID 18 (S): CA 57.248 57.248 59.424 -2.176 RESID 18 (S): CB 64.962 64.962 62.457 2.505 RESID 18 (S): H 8.206 8.206 8.979 -0.773 RESID 19 (V): N 117.867 117.867 115.873 1.994 RESID 19 (V): HA 3.620 3.620 3.802 -0.182 RESID 19 (V): C 174.169 174.169 177.140 -2.971 RESID 19 (V): CA 59.546 59.546 64.766 -5.220 RESID 19 (V): CB 35.902 35.902 31.279 4.623 RESID 19 (V): H 9.086 9.086 7.444 1.642 RESID 20 (E): N 120.843 120.843 120.798 0.045 RESID 20 (E): HA 4.868 4.868 4.073 0.795 RESID 20 (E): C 178.747 178.747 178.617 0.130 RESID 20 (E): CA 54.552 54.552 59.533 -4.981 RESID 20 (E): CB 31.099 31.099 28.915 2.184 RESID 20 (E): H 8.841 8.841 8.704 0.137 RESID 21 (L): N 122.653 122.653 119.442 3.211 RESID 21 (L): HA 3.443 3.443 4.095 -0.652 RESID 21 (L): C 178.799 178.799 179.039 -0.240 RESID 21 (L): CA 58.707 58.707 57.914 0.793 RESID 21 (L): CB 38.571 38.571 41.546 -2.975 RESID 21 (L): H 8.744 8.744 7.511 1.233 RESID 22 (E): N 115.392 115.392 119.835 -4.443 RESID 22 (E): HA 3.989 3.989 4.055 -0.066 RESID 22 (E): C 179.328 179.328 179.154 0.174 RESID 22 (E): CA 60.080 60.080 59.838 0.242 RESID 22 (E): CB 28.834 28.834 29.511 -0.677 RESID 22 (E): H 8.744 8.744 7.595 1.149 RESID 23 (D): N 118.597 118.597 121.165 -2.568 RESID 23 (D): HA 4.611 4.611 4.450 0.161 RESID 23 (D): C 179.139 179.139 178.835 0.304 RESID 23 (D): CA 57.519 57.519 57.290 0.229 RESID 23 (D): CB 40.442 40.442 40.462 -0.020 RESID 23 (D): H 7.098 7.098 8.613 -1.515 RESID 24 (L): N 119.869 119.869 121.308 -1.439 RESID 24 (L): HA 3.934 3.934 3.702 0.232 RESID 24 (L): C 179.045 179.045 178.648 0.397 RESID 24 (L): CA 57.549 57.549 58.534 -0.985 RESID 24 (L): CB 41.550 41.550 42.218 -0.668 RESID 24 (L): H 7.576 7.576 8.593 -1.017 RESID 25 (Y): N 118.100 118.100 119.013 -0.913 RESID 25 (Y): HA 4.367 4.367 3.030 1.337 RESID 25 (Y): C 177.945 177.945 177.559 0.386 RESID 25 (Y): CA 62.606 62.606 61.911 0.695 RESID 25 (Y): CB 37.948 37.948 38.275 -0.327 RESID 25 (Y): H 8.320 8.320 7.492 0.828 RESID 26 (H): N 119.440 119.440 117.822 1.618 RESID 26 (H): HA 4.371 4.371 4.431 -0.060 RESID 26 (H): C 176.559 176.559 178.111 -1.552 RESID 26 (H): CA 59.519 59.519 59.785 -0.266 RESID 26 (H): CB 28.128 28.128 29.919 -1.790 RESID 26 (H): H 8.383 8.383 8.578 -0.195 RESID 27 (E): N 119.915 119.915 121.505 -1.590 RESID 27 (E): HA 4.258 4.258 4.033 0.225 RESID 27 (E): C 179.163 179.163 178.536 0.627 RESID 27 (E): CA 60.075 60.075 59.083 0.992 RESID 27 (E): CB 29.535 29.535 29.541 -0.006 RESID 27 (E): H 8.288 8.288 8.759 -0.471 RESID 28 (F): N 120.500 120.500 121.085 -0.585 RESID 28 (F): HA 4.972 4.972 4.453 0.519 RESID 28 (F): C 177.386 177.386 177.302 0.084 RESID 28 (F): CA 60.401 60.401 59.740 0.661 RESID 28 (F): CB 39.568 39.568 38.962 0.605 RESID 28 (F): H 8.568 8.568 7.930 0.638 RESID 29 (S): N 114.306 114.306 114.563 -0.257 RESID 29 (S): HA 4.288 4.288 4.069 0.219 RESID 29 (S): C 175.656 175.656 176.447 -0.791 RESID 29 (S): CA 61.058 61.058 60.154 0.904 RESID 29 (S): CB 63.555 63.555 63.380 0.175 RESID 29 (S): H 8.479 8.479 7.779 0.700 RESID 30 (E): N 118.322 118.322 120.460 -2.138 RESID 30 (E): HA 4.092 4.092 4.188 -0.096 RESID 30 (E): C 177.312 177.312 176.590 0.722 RESID 30 (E): CA 57.580 57.580 58.235 -0.655 RESID 30 (E): CB 29.577 29.577 30.529 -0.952 RESID 30 (E): H 8.428 8.428 8.002 0.426 RESID 31 (D): N 115.630 115.630 116.220 -0.590 RESID 31 (D): HA 4.810 4.810 4.853 -0.043 RESID 31 (D): C 175.723 175.723 173.594 2.129 RESID 31 (D): CA 53.974 53.974 53.200 0.774 RESID 31 (D): CB 40.818 40.818 44.235 -3.417 RESID 31 (D): H 7.303 7.303 8.030 -0.727 RESID 32 (K): N 114.357 114.357 119.481 -5.124 RESID 32 (K): HA 3.827 3.827 4.739 -0.912 RESID 32 (K): C 175.716 175.716 175.720 -0.004 RESID 32 (K): CA 56.162 56.162 55.249 0.913 RESID 32 (K): CB 28.381 28.381 33.901 -5.520 RESID 32 (K): H 7.148 7.148 8.375 -1.227 RESID 33 (R): N 120.929 120.929 122.982 -2.053 RESID 33 (R): HA 4.201 4.201 4.660 -0.459 RESID 33 (R): C 173.982 173.982 173.238 0.744 RESID 33 (R): CA 56.194 56.194 55.378 0.816 RESID 33 (R): CB 30.642 30.642 32.996 -2.354 RESID 33 (R): H 7.388 7.388 8.816 -1.428 RESID 34 (S): N 115.867 115.867 115.084 0.783 RESID 34 (S): HA 5.355 5.355 5.208 0.147 RESID 34 (S): C 172.754 172.754 173.136 -0.382 RESID 34 (S): CA 58.236 58.236 57.017 1.219 RESID 34 (S): CB 65.212 65.212 66.415 -1.203 RESID 34 (S): H 8.173 8.173 8.408 -0.235 RESID 35 (I): N 119.621 119.621 119.484 0.137 RESID 35 (I): HA 4.863 4.863 4.881 -0.018 RESID 35 (I): C 174.069 174.069 174.248 -0.179 RESID 35 (I): CA 59.956 59.956 59.885 0.071 RESID 35 (I): CB 40.655 40.655 42.806 -2.151 RESID 35 (I): H 6.779 6.779 8.734 -1.955 RESID 36 (F): N 124.305 124.305 122.934 1.371 RESID 36 (F): HA 4.453 4.453 5.691 -1.238 RESID 36 (F): C 173.204 173.204 175.184 -1.980 RESID 36 (F): CA 56.416 56.416 56.458 -0.042 RESID 36 (F): CB 44.817 44.817 41.730 3.087 RESID 36 (F): H 8.411 8.411 9.207 -0.796 RESID 37 (Y): N 118.743 118.743 126.824 -8.081 RESID 37 (Y): HA 5.570 5.570 5.080 0.490 RESID 37 (Y): C 175.455 175.455 174.063 1.392 RESID 37 (Y): CA 56.518 56.518 55.606 0.912 RESID 37 (Y): CB 40.991 40.991 39.964 1.027 RESID 37 (Y): H 8.353 8.353 9.385 -1.032 RESID 38 (F): N 119.236 119.236 130.598 -11.362 RESID 38 (F): HA 5.160 5.160 4.666 0.494 RESID 38 (F): C 174.650 174.650 173.285 1.365 RESID 38 (F): CA 56.842 56.842 54.440 2.402 RESID 38 (F): CB 42.619 42.619 39.160 3.459 RESID 38 (F): H 9.756 9.756 9.481 0.275 RESID 39 (A): N 122.516 122.516 130.457 -7.941 RESID 39 (A): HA 4.540 4.540 5.120 -0.580 RESID 39 (A): C 177.042 177.042 174.485 2.557 RESID 39 (A): CA 50.843 50.843 49.075 1.768 RESID 39 (A): CB 18.578 18.578 21.926 -3.348 RESID 39 (A): H 7.738 7.738 8.906 -1.168 RESID 40 (P): C 175.411 175.411 177.026 -1.615 RESID 40 (P): CA 64.288 64.288 63.006 1.282 RESID 40 (P): CB 31.104 31.104 32.823 -1.719 RESID 41 (T): N 105.878 105.878 118.174 -12.296 RESID 41 (T): HA 4.190 4.190 4.049 0.141 RESID 41 (T): C 176.400 176.400 176.622 -0.222 RESID 41 (T): CA 61.937 61.937 65.410 -3.473 RESID 41 (T): CB 68.331 68.331 68.840 -0.509 RESID 41 (T): H 6.715 6.715 8.862 -2.147 RESID 42 (N): N 118.863 118.863 118.936 -0.073 RESID 42 (N): HA 4.535 4.535 4.544 -0.009 RESID 42 (N): C 173.764 173.764 175.843 -2.079 RESID 42 (N): CA 54.176 54.176 55.623 -1.447 RESID 42 (N): CB 41.715 41.715 37.817 3.898 RESID 42 (N): H 7.153 7.153 8.731 -1.578 RESID 43 (A): N 126.174 126.174 118.873 7.301 RESID 43 (A): HA 4.425 4.425 4.393 0.032 RESID 43 (A): C 179.308 179.308 177.189 2.119 RESID 43 (A): CA 51.982 51.982 51.960 0.022 RESID 43 (A): CB 18.294 18.294 19.448 -1.154 RESID 43 (A): H 9.465 9.465 8.002 1.463 RESID 44 (H): N 126.251 126.251 115.277 10.974 RESID 44 (H): HA 3.827 3.827 4.098 -0.271 RESID 44 (H): C 177.407 177.407 176.737 0.670 RESID 44 (H): CA 61.025 61.025 58.559 2.466 RESID 44 (H): CB 28.630 28.630 27.919 0.711 RESID 44 (H): H 9.407 9.407 8.181 1.226 RESID 45 (K): N 114.990 114.990 120.546 -5.556 RESID 45 (K): HA 3.883 3.883 4.005 -0.122 RESID 45 (K): C 178.284 178.284 177.844 0.440 RESID 45 (K): CA 59.249 59.249 59.820 -0.571 RESID 45 (K): CB 31.834 31.834 32.237 -0.403 RESID 45 (K): H 8.960 8.960 8.349 0.611 RESID 46 (D): N 120.411 120.411 118.849 1.562 RESID 46 (D): HA 4.426 4.426 4.402 0.024 RESID 46 (D): C 177.773 177.773 178.226 -0.453 RESID 46 (D): CA 57.016 57.016 57.114 -0.098 RESID 46 (D): CB 39.897 39.897 40.280 -0.383 RESID 46 (D): H 6.777 6.777 8.423 -1.646 RESID 47 (M): N 118.178 118.178 120.274 -2.096 RESID 47 (M): HA 3.879 3.879 3.775 0.104 RESID 47 (M): C 179.499 179.499 177.727 1.772 RESID 47 (M): CA 56.052 56.052 59.306 -3.253 RESID 47 (M): CB 29.601 29.601 32.413 -2.812 RESID 47 (M): H 7.367 7.367 8.255 -0.888 RESID 48 (L): N 117.665 117.665 119.102 -1.437 RESID 48 (L): HA 3.847 3.847 3.763 0.084 RESID 48 (L): C 179.843 179.843 178.708 1.135 RESID 48 (L): CA 57.580 57.580 57.461 0.119 RESID 48 (L): CB 40.953 40.953 41.333 -0.380 RESID 48 (L): H 7.672 7.672 7.463 0.209 RESID 49 (K): N 119.326 119.326 118.609 0.717 RESID 49 (K): HA 4.127 4.127 3.525 0.602 RESID 49 (K): C 179.684 179.684 178.315 1.369 RESID 49 (K): CA 58.799 58.799 59.002 -0.203 RESID 49 (K): CB 31.453 31.453 31.817 -0.364 RESID 49 (K): H 7.420 7.420 7.683 -0.263 RESID 50 (A): N 122.022 122.022 122.133 -0.111 RESID 50 (A): HA 4.043 4.043 3.587 0.456 RESID 50 (A): C 178.818 178.818 178.691 0.127 RESID 50 (A): CA 55.169 55.169 54.703 0.466 RESID 50 (A): CB 17.300 17.300 17.666 -0.366 RESID 50 (A): H 7.551 7.551 7.760 -0.209 RESID 51 (V): N 118.165 118.165 117.874 0.291 RESID 51 (V): HA 3.442 3.442 3.555 -0.113 RESID 51 (V): C 178.646 178.646 178.003 0.643 RESID 51 (V): CA 67.206 67.206 66.304 0.902 RESID 51 (V): CB 31.453 31.453 30.783 0.670 RESID 51 (V): H 7.226 7.226 7.371 -0.145 RESID 52 (D): N 122.298 122.298 120.327 1.971 RESID 52 (D): HA 4.371 4.371 4.334 0.037 RESID 52 (D): C 177.898 177.898 179.118 -1.220 RESID 52 (D): CA 57.571 57.571 57.016 0.555 RESID 52 (D): CB 40.386 40.386 40.153 0.233 RESID 52 (D): H 8.232 8.232 7.197 1.035 RESID 53 (F): N 121.541 121.541 119.974 1.567 RESID 53 (F): HA 4.321 4.321 4.441 -0.120 RESID 53 (F): C 177.224 177.224 178.219 -0.995 RESID 53 (F): CA 61.080 61.080 58.816 2.264 RESID 53 (F): CB 39.700 39.700 37.873 1.827 RESID 53 (F): H 8.240 8.240 7.905 0.335 RESID 54 (F): N 115.925 115.925 117.032 -1.107 RESID 54 (F): HA 3.655 3.655 4.342 -0.687 RESID 54 (F): C 178.269 178.269 177.286 0.983 RESID 54 (F): CA 64.200 64.200 59.783 4.417 RESID 54 (F): CB 38.578 38.578 37.990 0.588 RESID 54 (F): H 7.755 7.755 7.517 0.238 RESID 55 (K): N 120.251 120.251 117.580 2.671 RESID 55 (K): HA 4.426 4.426 4.123 0.303 RESID 55 (K): C 181.484 181.484 178.488 2.996 RESID 55 (K): CA 59.629 59.629 58.595 1.034 RESID 55 (K): CB 31.739 31.739 32.313 -0.574 RESID 55 (K): H 8.213 8.213 7.563 0.650 RESID 56 (E): N 120.146 120.146 117.969 2.177 RESID 56 (E): HA 3.993 3.993 4.211 -0.218 RESID 56 (E): C 178.085 178.085 177.489 0.596 RESID 56 (E): CA 58.788 58.788 58.596 0.192 RESID 56 (E): CB 28.596 28.596 30.349 -1.754 RESID 56 (E): H 7.850 7.850 7.871 -0.021 RESID 57 (K): N 115.940 115.940 118.955 -3.015 RESID 57 (K): HA 4.103 4.103 4.593 -0.490 RESID 57 (K): C 176.225 176.225 176.784 -0.559 RESID 57 (K): CA 54.572 54.572 55.056 -0.484 RESID 57 (K): CB 32.036 32.036 34.084 -2.048 RESID 57 (K): H 7.019 7.019 8.135 -1.116 RESID 58 (G): N 106.593 106.593 111.841 -5.248 RESID 58 (G): C 174.350 174.350 175.040 -0.690 RESID 58 (G): CA 45.500 45.500 45.829 -0.329 RESID 58 (G): H 7.883 7.883 8.695 -0.812 RESID 59 (H): N 117.962 117.962 117.159 0.803 RESID 59 (H): HA 4.867 4.867 4.850 0.017 RESID 59 (H): C 173.271 173.271 176.173 -2.902 RESID 59 (H): CA 54.778 54.778 57.442 -2.664 RESID 59 (H): CB 31.685 31.685 30.343 1.342 RESID 59 (H): H 8.218 8.218 7.990 0.228 RESID 60 (T): N 119.624 119.624 112.129 7.495 RESID 60 (T): HA 4.430 4.430 3.960 0.470 RESID 60 (T): C 171.430 171.430 174.187 -2.757 RESID 60 (T): CA 63.480 63.480 62.705 0.775 RESID 60 (T): CB 69.761 69.761 69.425 0.336 RESID 60 (T): H 8.780 8.780 7.994 0.786 RESID 61 (A): N 126.706 126.706 129.044 -2.338 RESID 61 (A): HA 5.246 5.246 4.239 1.007 RESID 61 (A): C 174.753 174.753 176.801 -2.048 RESID 61 (A): CA 49.772 49.772 53.590 -3.818 RESID 61 (A): CB 22.889 22.889 20.219 2.670 RESID 61 (A): H 7.795 7.795 8.640 -0.845 RESID 62 (Y): N 117.859 117.859 115.127 2.732 RESID 62 (Y): C 173.431 173.431 172.886 0.545 RESID 62 (Y): CA 56.647 56.647 57.424 -0.777 RESID 62 (Y): CB 40.549 40.549 42.254 -1.705 RESID 62 (Y): H 8.711 8.711 7.664 1.047 RESID 63 (L): N 125.044 125.044 125.174 -0.130 RESID 63 (L): HA 5.411 5.411 4.625 0.786 RESID 63 (L): C 175.319 175.319 173.996 1.323 RESID 63 (L): CA 53.230 53.230 53.522 -0.292 RESID 63 (L): CB 45.701 45.701 44.802 0.899 RESID 63 (L): H 8.746 8.746 7.386 1.360 RESID 64 (D): N 125.463 125.463 124.887 0.576 RESID 64 (D): HA 5.199 5.199 4.990 0.209 RESID 64 (D): C 174.512 174.512 174.670 -0.158 RESID 64 (D): CA 52.700 52.700 51.852 0.848 RESID 64 (D): CB 43.954 43.954 44.869 -0.915 RESID 64 (D): H 9.293 9.293 8.824 0.469 RESID 65 (E): N 120.711 120.711 119.733 0.978 RESID 65 (E): HA 5.067 5.067 4.394 0.673 RESID 65 (E): C 175.652 175.652 176.485 -0.833 RESID 65 (E): CA 55.643 55.643 56.603 -0.960 RESID 65 (E): CB 30.455 30.455 31.041 -0.586 RESID 65 (E): H 8.715 8.715 8.554 0.161 RESID 66 (V): N 122.936 122.936 117.030 5.906 RESID 66 (V): HA 4.430 4.430 4.232 0.198 RESID 66 (V): C 175.065 175.065 176.037 -0.972 RESID 66 (V): CA 60.991 60.991 61.990 -0.999 RESID 66 (V): CB 34.280 34.280 32.447 1.833 RESID 66 (V): H 9.156 9.156 8.400 0.756 RESID 67 (R): N 126.104 126.104 125.063 1.041 RESID 67 (R): HA 4.541 4.541 4.454 0.087 RESID 67 (R): C 176.708 176.708 175.629 1.079 RESID 67 (R): CA 56.080 56.080 55.271 0.809 RESID 67 (R): CB 30.908 30.908 28.497 2.411 RESID 67 (R): H 8.734 8.734 8.745 -0.011 RESID 68 (V): N 120.707 120.707 115.997 4.710 RESID 68 (V): HA 4.152 4.152 4.583 -0.431 RESID 68 (V): C 175.931 175.931 175.856 0.075 RESID 68 (V): CA 62.776 62.776 60.306 2.470 RESID 68 (V): CB 32.489 32.489 30.838 1.651 RESID 68 (V): H 8.384 8.384 7.728 0.656 RESID 69 (S): N 116.156 116.156 118.735 -2.579 RESID 69 (S): HA 4.693 4.693 4.355 0.338 RESID 69 (S): C 174.544 174.544 176.088 -1.544 RESID 69 (S): CA 57.754 57.754 60.952 -3.198 RESID 69 (S): CB 64.831 64.831 62.671 2.160 RESID 69 (S): H 8.067 8.067 8.003 0.064 RESID 70 (T): N 110.753 110.753 117.533 -6.780 RESID 70 (T): HA 4.152 4.152 4.130 0.022 RESID 70 (T): C 174.865 174.865 175.424 -0.559 RESID 70 (T): CA 63.831 63.831 65.430 -1.599 RESID 70 (T): CB 68.956 68.956 68.588 0.368 RESID 70 (T): H 8.095 8.095 8.176 -0.081 RESID 71 (D): N 121.817 121.817 119.946 1.871 RESID 71 (D): HA 4.590 4.590 4.587 0.003 RESID 71 (D): C 176.746 176.746 176.519 0.227 RESID 71 (D): CA 54.264 54.264 56.158 -1.894 RESID 71 (D): CB 41.425 41.425 40.672 0.753 RESID 71 (D): H 8.076 8.076 8.256 -0.180 RESID 72 (E): N 123.635 123.635 116.706 6.929 RESID 72 (E): HA 3.993 3.993 4.373 -0.380 RESID 72 (E): C 176.971 176.971 175.685 1.286 RESID 72 (E): CA 58.219 58.219 56.518 1.701 RESID 72 (E): CB 29.702 29.702 32.097 -2.395 RESID 72 (E): H 8.514 8.514 8.381 0.133 RESID 73 (K): N 117.857 117.857 119.442 -1.585 RESID 73 (K): HA 4.643 4.643 3.983 0.660 RESID 73 (K): C 176.508 176.508 175.375 1.133 RESID 73 (K): CA 57.080 57.080 57.175 -0.095 RESID 73 (K): CB 32.203 32.203 30.828 1.375 RESID 73 (K): H 8.423 8.423 7.852 0.571 RESID 74 (D): N 120.580 120.580 115.817 4.763 RESID 74 (D): HA 4.758 4.758 4.548 0.210 RESID 74 (D): C 174.059 174.059 175.381 -1.322 RESID 74 (D): CA 53.279 53.279 56.074 -2.795 RESID 74 (D): CB 40.578 40.578 41.116 -0.538 RESID 74 (D): H 7.918 7.918 8.578 -0.660 RESID 75 (F): N 118.513 118.513 118.183 0.330 RESID 75 (F): HA 5.363 5.363 5.700 -0.337 RESID 75 (F): C 173.038 173.038 175.347 -2.309 RESID 75 (F): CA 55.522 55.522 56.506 -0.984 RESID 75 (F): CB 41.714 41.714 41.014 0.700 RESID 75 (F): H 7.397 7.397 7.622 -0.225 RESID 76 (L): N 116.773 116.773 124.088 -7.315 RESID 76 (L): HA 4.643 4.643 4.842 -0.199 RESID 76 (L): C 177.553 177.553 175.837 1.716 RESID 76 (L): CA 53.619 53.619 54.363 -0.744 RESID 76 (L): CB 45.701 45.701 43.352 2.349 RESID 76 (L): H 8.774 8.774 9.159 -0.385 RESID 77 (Y): N 118.377 118.377 126.159 -7.782 RESID 77 (Y): HA 5.415 5.415 4.917 0.498 RESID 77 (Y): C 175.479 175.479 173.331 2.148 RESID 77 (Y): CA 58.391 58.391 55.834 2.557 RESID 77 (Y): CB 41.100 41.100 40.526 0.574 RESID 77 (Y): H 8.589 8.589 9.265 -0.676 RESID 78 (E): N 123.875 123.875 129.119 -5.244 RESID 78 (E): HA 4.973 4.973 4.656 0.317 RESID 78 (E): C 174.120 174.120 173.436 0.684 RESID 78 (E): CA 54.378 54.378 54.364 0.014 RESID 78 (E): CB 32.640 32.640 33.712 -1.072 RESID 78 (E): H 9.576 9.576 8.721 0.855 RESID 79 (L): N 128.661 128.661 126.035 2.626 RESID 79 (L): HA 5.289 5.289 4.347 0.942 RESID 79 (L): C 174.219 174.219 174.896 -0.677 RESID 79 (L): CA 53.149 53.149 53.794 -0.645 RESID 79 (L): CB 46.630 46.630 44.475 2.155 RESID 79 (L): H 9.139 9.139 8.606 0.533 RESID 80 (H): N 124.886 124.886 122.625 2.261 RESID 80 (H): HA 5.430 5.430 4.839 0.591 RESID 80 (H): C 173.346 173.346 175.120 -1.774 RESID 80 (H): CA 53.149 53.149 54.787 -1.638 RESID 80 (H): CB 30.768 30.768 31.100 -0.332 RESID 80 (H): H 8.897 8.897 9.108 -0.211 RESID 81 (I): N 125.173 125.173 121.992 3.181 RESID 81 (I): HA 4.290 4.290 3.455 0.835 RESID 81 (I): C 174.600 174.600 175.230 -0.630 RESID 81 (I): CA 60.500 60.500 61.377 -0.877 RESID 81 (I): CB 39.700 39.700 35.111 4.589 RESID 81 (I): H 8.909 8.909 7.867 1.042 N HA C CA CB H RESID 3 (M): 9.209 -0.480 -1.006 0.683 -0.018 0.487 RESID 4 (K): 1.617 0.190 1.067 -0.837 2.615 0.009 RESID 5 (L): 8.895 -0.897 0.625 0.178 0.129 1.065 RESID 6 (V): 2.356 0.204 3.651 2.419 -0.755 0.682 RESID 7 (L): -4.402 -0.838 ----- 10.381 -12.197 0.762 RESID 8 (A): ----- ----- -0.789 -0.937 0.830 ----- RESID 9 (K): -3.952 0.125 -2.623 -2.566 0.346 -0.398 RESID 10 (N): 2.303 0.135 -1.539 -1.867 0.466 -0.889 RESID 11 (T): 1.064 0.054 -1.284 -1.909 0.568 -0.206 RESID 12 (R): 1.912 -0.186 0.857 0.861 -1.221 0.635 RESID 13 (K): 2.780 -0.084 -0.435 -0.603 0.918 0.056 RESID 14 (S): 1.682 0.107 -1.065 -1.676 0.632 -0.403 RESID 15 (D): 4.989 -0.058 -0.116 -0.160 0.726 -0.054 RESID 16 (A): 1.588 0.127 -0.204 -0.132 0.191 -0.018 RESID 17 (K): 3.516 0.223 -1.042 -0.439 1.787 0.954 RESID 18 (S): 2.467 1.304 -1.522 -2.176 2.505 -0.773 RESID 19 (V): 1.994 -0.182 -2.971 -5.220 4.623 1.642 RESID 20 (E): 0.045 0.795 0.130 -4.981 2.184 0.137 RESID 21 (L): 3.211 -0.652 -0.240 0.793 -2.975 1.233 RESID 22 (E): -4.443 -0.066 0.174 0.242 -0.677 1.149 RESID 23 (D): -2.568 0.161 0.304 0.229 -0.020 -1.515 RESID 24 (L): -1.439 0.232 0.397 -0.985 -0.668 -1.017 RESID 25 (Y): -0.913 1.337 0.386 0.695 -0.327 0.828 RESID 26 (H): 1.618 -0.060 -1.552 -0.266 -1.790 -0.195 RESID 27 (E): -1.590 0.225 0.627 0.992 -0.006 -0.471 RESID 28 (F): -0.585 0.519 0.084 0.661 0.605 0.638 RESID 29 (S): -0.257 0.219 -0.791 0.904 0.175 0.700 RESID 30 (E): -2.138 -0.096 0.722 -0.655 -0.952 0.426 RESID 31 (D): -0.590 -0.043 2.129 0.774 -3.417 -0.727 RESID 32 (K): -5.124 -0.912 -0.004 0.913 -5.520 -1.227 RESID 33 (R): -2.053 -0.459 0.744 0.816 -2.354 -1.428 RESID 34 (S): 0.783 0.147 -0.382 1.219 -1.203 -0.235 RESID 35 (I): 0.137 -0.018 -0.179 0.071 -2.151 -1.955 RESID 36 (F): 1.371 -1.238 -1.980 -0.042 3.087 -0.796 RESID 37 (Y): -8.081 0.490 1.392 0.912 1.027 -1.032 RESID 38 (F): -11.362 0.494 1.365 2.402 3.459 0.275 RESID 39 (A): -7.941 -0.580 2.557 1.768 -3.348 -1.168 RESID 40 (P): ----- ----- -1.615 1.282 -1.719 ----- RESID 41 (T): -12.296 0.141 -0.222 -3.473 -0.509 -2.147 RESID 42 (N): -0.073 -0.009 -2.079 -1.447 3.898 -1.578 RESID 43 (A): 7.301 0.032 2.119 0.022 -1.154 1.463 RESID 44 (H): 10.974 -0.271 0.670 2.466 0.711 1.226 RESID 45 (K): -5.556 -0.122 0.440 -0.571 -0.403 0.611 RESID 46 (D): 1.562 0.024 -0.453 -0.098 -0.383 -1.646 RESID 47 (M): -2.096 0.104 1.772 -3.253 -2.812 -0.888 RESID 48 (L): -1.437 0.084 1.135 0.119 -0.380 0.209 RESID 49 (K): 0.717 0.602 1.369 -0.203 -0.364 -0.263 RESID 50 (A): -0.111 0.456 0.127 0.466 -0.366 -0.209 RESID 51 (V): 0.291 -0.113 0.643 0.902 0.670 -0.145 RESID 52 (D): 1.971 0.037 -1.220 0.555 0.233 1.035 RESID 53 (F): 1.567 -0.120 -0.995 2.264 1.827 0.335 RESID 54 (F): -1.107 -0.687 0.983 4.417 0.588 0.238 RESID 55 (K): 2.671 0.303 2.996 1.034 -0.574 0.650 RESID 56 (E): 2.177 -0.218 0.596 0.192 -1.754 -0.021 RESID 57 (K): -3.015 -0.490 -0.559 -0.484 -2.048 -1.116 RESID 58 (G): -5.248 ----- -0.690 -0.329 ----- -0.812 RESID 59 (H): 0.803 0.017 -2.902 -2.664 1.342 0.228 RESID 60 (T): 7.495 0.470 -2.757 0.775 0.336 0.786 RESID 61 (A): -2.338 1.007 -2.048 -3.818 2.670 -0.845 RESID 62 (Y): 2.732 ----- 0.545 -0.777 -1.705 1.047 RESID 63 (L): -0.130 0.786 1.323 -0.292 0.899 1.360 RESID 64 (D): 0.576 0.209 -0.158 0.848 -0.915 0.469 RESID 65 (E): 0.978 0.673 -0.833 -0.960 -0.586 0.161 RESID 66 (V): 5.906 0.198 -0.972 -0.999 1.833 0.756 RESID 67 (R): 1.041 0.087 1.079 0.809 2.411 -0.011 RESID 68 (V): 4.710 -0.431 0.075 2.470 1.651 0.656 RESID 69 (S): -2.579 0.338 -1.544 -3.198 2.160 0.064 RESID 70 (T): -6.780 0.022 -0.559 -1.599 0.368 -0.081 RESID 71 (D): 1.871 0.003 0.227 -1.894 0.753 -0.180 RESID 72 (E): 6.929 -0.380 1.286 1.701 -2.395 0.133 RESID 73 (K): -1.585 0.660 1.133 -0.095 1.375 0.571 RESID 74 (D): 4.763 0.210 -1.322 -2.795 -0.538 -0.660 RESID 75 (F): 0.330 -0.337 -2.309 -0.984 0.700 -0.225 RESID 76 (L): -7.315 -0.199 1.716 -0.744 2.349 -0.385 RESID 77 (Y): -7.782 0.498 2.148 2.557 0.574 -0.676 RESID 78 (E): -5.244 0.317 0.684 0.014 -1.072 0.855 RESID 79 (L): 2.626 0.942 -0.677 -0.645 2.155 0.533 RESID 80 (H): 2.261 0.591 -1.774 -1.638 -0.332 -0.211 RESID 81 (I): 3.181 0.835 -0.630 -0.877 4.589 1.042 DATA CS_STAT_INFO N RMS: 4.329 ppm Count: 78 Average Difference: -0.093 +/- 4.356 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 78 Average Difference: -0.087 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 79 Average Difference: 0.078 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 2.087 ppm Count: 80 Average Difference: 0.142 +/- 2.095 ppm DATA CS_STAT_INFO CB RMS: 2.282 ppm Count: 79 Average Difference: -0.020 +/- 2.297 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 78 Average Difference: 0.007 +/- 0.846 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 122.747 -2.317 RESID 2 (H): HA 4.735 4.735 4.844 -0.109 RESID 2 (H): C 173.884 173.884 174.062 -0.178 RESID 2 (H): CA 55.052 55.052 56.251 -1.199 RESID 2 (H): CB 28.666 28.666 30.357 -1.690 RESID 2 (H): H 8.678 8.678 8.544 0.134 RESID 3 (M): N 122.377 122.377 123.418 -1.041 RESID 3 (M): HA 4.207 4.207 4.756 -0.549 RESID 3 (M): C 174.584 174.584 176.235 -1.651 RESID 3 (M): CA 56.550 56.550 54.889 1.661 RESID 3 (M): CB 33.426 33.426 33.386 0.040 RESID 3 (M): H 8.240 8.240 8.738 -0.498 RESID 4 (K): N 123.568 123.568 120.440 3.128 RESID 4 (K): HA 4.839 4.839 4.322 0.517 RESID 4 (K): C 175.906 175.906 175.173 0.733 RESID 4 (K): CA 54.800 54.800 56.356 -1.556 RESID 4 (K): CB 34.900 34.900 32.765 2.135 RESID 4 (K): H 8.351 8.351 8.229 0.122 RESID 5 (L): N 123.568 123.568 115.260 8.308 RESID 5 (L): HA 4.839 4.839 5.820 -0.981 RESID 5 (L): C 175.900 175.900 175.583 0.317 RESID 5 (L): CA 53.350 53.350 53.197 0.153 RESID 5 (L): CB 45.900 45.900 45.440 0.460 RESID 5 (L): H 8.281 8.281 7.348 0.933 RESID 6 (V): N 121.564 121.564 118.895 2.669 RESID 6 (V): HA 4.426 4.426 4.576 -0.150 RESID 6 (V): C 178.200 178.200 175.162 3.038 RESID 6 (V): CA 63.200 63.200 60.295 2.905 RESID 6 (V): CB 33.200 33.200 35.479 -2.279 RESID 6 (V): H 9.276 9.276 9.144 0.132 RESID 7 (L): N 121.564 121.564 125.020 -3.456 RESID 7 (L): HA 4.426 4.426 5.326 -0.900 RESID 7 (L): CA 63.200 63.200 53.199 10.001 RESID 7 (L): CB 33.200 33.200 45.085 -11.885 RESID 7 (L): H 9.276 9.276 8.813 0.463 RESID 8 (A): C 177.040 177.040 177.818 -0.778 RESID 8 (A): CA 51.701 51.701 52.177 -0.476 RESID 8 (A): CB 20.864 20.864 20.174 0.690 RESID 9 (K): N 119.845 119.845 123.942 -4.097 RESID 9 (K): HA 4.128 4.128 3.937 0.191 RESID 9 (K): C 176.075 176.075 178.491 -2.416 RESID 9 (K): CA 56.761 56.761 60.003 -3.242 RESID 9 (K): CB 32.919 32.919 32.577 0.342 RESID 9 (K): H 8.545 8.545 8.807 -0.262 RESID 10 (N): N 119.279 119.279 117.619 1.660 RESID 10 (N): HA 4.645 4.645 4.528 0.117 RESID 10 (N): C 175.443 175.443 177.530 -2.087 RESID 10 (N): CA 53.657 53.657 56.035 -2.378 RESID 10 (N): CB 38.777 38.777 37.798 0.979 RESID 10 (N): H 8.592 8.592 9.045 -0.453 RESID 11 (T): N 111.876 111.876 111.838 0.038 RESID 11 (T): HA 4.311 4.311 4.128 0.183 RESID 11 (T): C 174.666 174.666 175.975 -1.309 RESID 11 (T): CA 62.044 62.044 64.313 -2.269 RESID 11 (T): CB 69.895 69.895 68.910 0.985 RESID 11 (T): H 8.058 8.058 8.294 -0.236 RESID 12 (R): N 121.152 121.152 120.107 1.045 RESID 12 (R): HA 4.262 4.262 4.322 -0.060 RESID 12 (R): C 176.714 176.714 176.584 0.130 RESID 12 (R): CA 56.822 56.822 56.651 0.171 RESID 12 (R): CB 30.702 30.702 31.205 -0.503 RESID 12 (R): H 8.291 8.291 7.685 0.606 RESID 13 (K): N 120.459 120.459 117.849 2.610 RESID 13 (K): HA 3.896 3.896 4.035 -0.139 RESID 13 (K): C 176.682 176.682 176.404 0.278 RESID 13 (K): CA 56.978 56.978 57.207 -0.229 RESID 13 (K): CB 32.498 32.498 31.145 1.353 RESID 13 (K): H 8.286 8.286 8.644 -0.358 RESID 14 (S): N 114.568 114.568 114.421 0.147 RESID 14 (S): HA 4.371 4.371 4.417 -0.046 RESID 14 (S): C 173.990 173.990 174.849 -0.859 RESID 14 (S): CA 58.617 58.617 59.411 -0.794 RESID 14 (S): CB 63.933 63.933 63.962 -0.029 RESID 14 (S): H 7.957 7.957 8.347 -0.390 RESID 15 (D): N 121.565 121.565 119.424 2.141 RESID 15 (D): HA 4.601 4.601 4.713 -0.112 RESID 15 (D): C 175.684 175.684 176.751 -1.067 RESID 15 (D): CA 54.149 54.149 53.712 0.437 RESID 15 (D): CB 41.229 41.229 40.474 0.755 RESID 15 (D): H 8.166 8.166 8.379 -0.213 RESID 16 (A): N 124.173 124.173 123.437 0.736 RESID 16 (A): HA 4.371 4.371 4.130 0.241 RESID 16 (A): C 177.184 177.184 179.071 -1.887 RESID 16 (A): CA 52.337 52.337 54.200 -1.863 RESID 16 (A): CB 19.359 19.359 18.785 0.574 RESID 16 (A): H 8.163 8.163 8.277 -0.114 RESID 17 (K): N 121.152 121.152 119.614 1.538 RESID 17 (K): HA 4.426 4.426 4.162 0.264 RESID 17 (K): C 175.488 175.488 178.580 -3.092 RESID 17 (K): CA 56.205 56.205 59.160 -2.955 RESID 17 (K): CB 34.296 34.296 32.449 1.847 RESID 17 (K): H 8.363 8.363 8.343 0.020 RESID 18 (S): N 116.448 116.448 114.774 1.674 RESID 18 (S): HA 5.355 5.355 4.181 1.174 RESID 18 (S): C 173.887 173.887 176.439 -2.552 RESID 18 (S): CA 57.248 57.248 61.217 -3.969 RESID 18 (S): CB 64.962 64.962 62.734 2.228 RESID 18 (S): H 8.206 8.206 7.839 0.367 RESID 19 (V): N 117.867 117.867 121.551 -3.684 RESID 19 (V): HA 3.620 3.620 3.758 -0.138 RESID 19 (V): C 174.169 174.169 177.974 -3.805 RESID 19 (V): CA 59.546 59.546 66.007 -6.461 RESID 19 (V): CB 35.902 35.902 31.102 4.800 RESID 19 (V): H 9.086 9.086 7.328 1.758 RESID 20 (E): N 120.843 120.843 120.055 0.788 RESID 20 (E): HA 4.868 4.868 4.072 0.796 RESID 20 (E): C 178.747 178.747 179.020 -0.273 RESID 20 (E): CA 54.552 54.552 59.447 -4.895 RESID 20 (E): CB 31.099 31.099 28.805 2.294 RESID 20 (E): H 8.841 8.841 7.876 0.965 RESID 21 (L): N 122.653 122.653 120.600 2.053 RESID 21 (L): HA 3.443 3.443 3.995 -0.552 RESID 21 (L): C 178.799 178.799 179.490 -0.691 RESID 21 (L): CA 58.707 58.707 57.862 0.845 RESID 21 (L): CB 38.571 38.571 41.818 -3.247 RESID 21 (L): H 8.744 8.744 7.412 1.332 RESID 22 (E): N 115.392 115.392 118.707 -3.315 RESID 22 (E): HA 3.989 3.989 3.947 0.042 RESID 22 (E): C 179.328 179.328 178.673 0.655 RESID 22 (E): CA 60.080 60.080 59.160 0.920 RESID 22 (E): CB 28.834 28.834 29.348 -0.514 RESID 22 (E): H 8.744 8.744 8.009 0.735 RESID 23 (D): N 118.597 118.597 121.036 -2.439 RESID 23 (D): HA 4.611 4.611 4.332 0.279 RESID 23 (D): C 179.139 179.139 178.473 0.666 RESID 23 (D): CA 57.519 57.519 57.173 0.346 RESID 23 (D): CB 40.442 40.442 40.328 0.114 RESID 23 (D): H 7.098 7.098 8.493 -1.395 RESID 24 (L): N 119.869 119.869 120.483 -0.614 RESID 24 (L): HA 3.934 3.934 3.518 0.416 RESID 24 (L): C 179.045 179.045 178.748 0.297 RESID 24 (L): CA 57.549 57.549 57.920 -0.371 RESID 24 (L): CB 41.550 41.550 41.342 0.208 RESID 24 (L): H 7.576 7.576 7.955 -0.379 RESID 25 (Y): N 118.100 118.100 117.168 0.932 RESID 25 (Y): HA 4.367 4.367 2.990 1.377 RESID 25 (Y): C 177.945 177.945 178.176 -0.231 RESID 25 (Y): CA 62.606 62.606 62.593 0.013 RESID 25 (Y): CB 37.948 37.948 37.805 0.143 RESID 25 (Y): H 8.320 8.320 7.299 1.021 RESID 26 (H): N 119.440 119.440 118.051 1.389 RESID 26 (H): HA 4.371 4.371 4.388 -0.017 RESID 26 (H): C 176.559 176.559 178.220 -1.661 RESID 26 (H): CA 59.519 59.519 58.232 1.287 RESID 26 (H): CB 28.128 28.128 30.207 -2.079 RESID 26 (H): H 8.383 8.383 8.307 0.076 RESID 27 (E): N 119.915 119.915 120.358 -0.443 RESID 27 (E): HA 4.258 4.258 4.025 0.233 RESID 27 (E): C 179.163 179.163 178.662 0.501 RESID 27 (E): CA 60.075 60.075 59.240 0.835 RESID 27 (E): CB 29.535 29.535 29.462 0.073 RESID 27 (E): H 8.288 8.288 8.491 -0.203 RESID 28 (F): N 120.500 120.500 119.941 0.559 RESID 28 (F): HA 4.972 4.972 4.355 0.617 RESID 28 (F): C 177.386 177.386 176.559 0.827 RESID 28 (F): CA 60.401 60.401 60.272 0.129 RESID 28 (F): CB 39.568 39.568 39.063 0.505 RESID 28 (F): H 8.568 8.568 7.654 0.914 RESID 29 (S): N 114.306 114.306 114.205 0.101 RESID 29 (S): HA 4.288 4.288 4.393 -0.105 RESID 29 (S): C 175.656 175.656 176.565 -0.909 RESID 29 (S): CA 61.058 61.058 60.183 0.875 RESID 29 (S): CB 63.555 63.555 63.859 -0.304 RESID 29 (S): H 8.479 8.479 7.958 0.521 RESID 30 (E): N 118.322 118.322 120.325 -2.003 RESID 30 (E): HA 4.092 4.092 4.297 -0.205 RESID 30 (E): C 177.312 177.312 176.651 0.661 RESID 30 (E): CA 57.580 57.580 57.762 -0.182 RESID 30 (E): CB 29.577 29.577 30.613 -1.036 RESID 30 (E): H 8.428 8.428 8.390 0.038 RESID 31 (D): N 115.630 115.630 116.119 -0.489 RESID 31 (D): HA 4.810 4.810 4.799 0.011 RESID 31 (D): C 175.723 175.723 173.984 1.739 RESID 31 (D): CA 53.974 53.974 52.786 1.188 RESID 31 (D): CB 40.818 40.818 43.159 -2.341 RESID 31 (D): H 7.303 7.303 8.163 -0.860 RESID 32 (K): N 114.357 114.357 119.518 -5.161 RESID 32 (K): HA 3.827 3.827 4.539 -0.712 RESID 32 (K): C 175.716 175.716 175.828 -0.112 RESID 32 (K): CA 56.162 56.162 55.617 0.545 RESID 32 (K): CB 28.381 28.381 33.751 -5.370 RESID 32 (K): H 7.148 7.148 8.385 -1.237 RESID 33 (R): N 120.929 120.929 122.793 -1.864 RESID 33 (R): HA 4.201 4.201 4.679 -0.478 RESID 33 (R): C 173.982 173.982 173.451 0.531 RESID 33 (R): CA 56.194 56.194 55.228 0.966 RESID 33 (R): CB 30.642 30.642 33.774 -3.132 RESID 33 (R): H 7.388 7.388 8.913 -1.525 RESID 34 (S): N 115.867 115.867 114.924 0.943 RESID 34 (S): HA 5.355 5.355 4.816 0.539 RESID 34 (S): C 172.754 172.754 172.893 -0.139 RESID 34 (S): CA 58.236 58.236 56.268 1.968 RESID 34 (S): CB 65.212 65.212 65.679 -0.467 RESID 34 (S): H 8.173 8.173 8.021 0.152 RESID 35 (I): N 119.621 119.621 112.879 6.742 RESID 35 (I): HA 4.863 4.863 4.956 -0.093 RESID 35 (I): C 174.069 174.069 173.573 0.496 RESID 35 (I): CA 59.956 59.956 58.771 1.185 RESID 35 (I): CB 40.655 40.655 42.022 -1.367 RESID 35 (I): H 6.779 6.779 8.444 -1.665 RESID 36 (F): N 124.305 124.305 120.367 3.938 RESID 36 (F): HA 4.453 4.453 5.596 -1.143 RESID 36 (F): C 173.204 173.204 174.884 -1.680 RESID 36 (F): CA 56.416 56.416 55.241 1.175 RESID 36 (F): CB 44.817 44.817 40.005 4.812 RESID 36 (F): H 8.411 8.411 8.774 -0.363 RESID 37 (Y): N 118.743 118.743 125.266 -6.523 RESID 37 (Y): HA 5.570 5.570 5.102 0.468 RESID 37 (Y): C 175.455 175.455 173.643 1.812 RESID 37 (Y): CA 56.518 56.518 55.024 1.494 RESID 37 (Y): CB 40.991 40.991 40.532 0.459 RESID 37 (Y): H 8.353 8.353 9.285 -0.932 RESID 38 (F): N 119.236 119.236 127.498 -8.262 RESID 38 (F): HA 5.160 5.160 5.029 0.131 RESID 38 (F): C 174.650 174.650 173.947 0.703 RESID 38 (F): CA 56.842 56.842 56.155 0.687 RESID 38 (F): CB 42.619 42.619 40.045 2.574 RESID 38 (F): H 9.756 9.756 9.135 0.621 RESID 39 (A): N 122.516 122.516 125.022 -2.506 RESID 39 (A): HA 4.540 4.540 4.595 -0.055 RESID 39 (A): C 177.042 177.042 174.175 2.867 RESID 39 (A): CA 50.843 50.843 49.753 1.090 RESID 39 (A): CB 18.578 18.578 21.402 -2.824 RESID 39 (A): H 7.738 7.738 8.843 -1.105 RESID 40 (P): C 175.411 175.411 177.358 -1.947 RESID 40 (P): CA 64.288 64.288 62.843 1.446 RESID 40 (P): CB 31.104 31.104 32.874 -1.770 RESID 41 (T): N 105.878 105.878 116.261 -10.383 RESID 41 (T): HA 4.190 4.190 3.823 0.367 RESID 41 (T): C 176.400 176.400 175.412 0.988 RESID 41 (T): CA 61.937 61.937 65.410 -3.473 RESID 41 (T): CB 68.331 68.331 68.495 -0.164 RESID 41 (T): H 6.715 6.715 8.410 -1.695 RESID 42 (N): N 118.863 118.863 118.811 0.052 RESID 42 (N): HA 4.535 4.535 4.475 0.060 RESID 42 (N): C 173.764 173.764 175.314 -1.550 RESID 42 (N): CA 54.176 54.176 55.595 -1.419 RESID 42 (N): CB 41.715 41.715 37.547 4.168 RESID 42 (N): H 7.153 7.153 8.608 -1.455 RESID 43 (A): N 126.174 126.174 119.493 6.681 RESID 43 (A): HA 4.425 4.425 4.450 -0.025 RESID 43 (A): C 179.308 179.308 176.394 2.914 RESID 43 (A): CA 51.982 51.982 51.745 0.237 RESID 43 (A): CB 18.294 18.294 19.468 -1.174 RESID 43 (A): H 9.465 9.465 7.820 1.645 RESID 44 (H): N 126.251 126.251 115.642 10.609 RESID 44 (H): HA 3.827 3.827 4.348 -0.521 RESID 44 (H): C 177.407 177.407 174.833 2.574 RESID 44 (H): CA 61.025 61.025 56.795 4.230 RESID 44 (H): CB 28.630 28.630 27.451 1.179 RESID 44 (H): H 9.407 9.407 7.690 1.717 RESID 45 (K): N 114.990 114.990 118.396 -3.406 RESID 45 (K): HA 3.883 3.883 4.387 -0.504 RESID 45 (K): C 178.284 178.284 177.103 1.181 RESID 45 (K): CA 59.249 59.249 58.043 1.206 RESID 45 (K): CB 31.834 31.834 33.523 -1.689 RESID 45 (K): H 8.960 8.960 8.017 0.943 RESID 46 (D): N 120.411 120.411 119.822 0.589 RESID 46 (D): HA 4.426 4.426 4.444 -0.018 RESID 46 (D): C 177.773 177.773 178.112 -0.339 RESID 46 (D): CA 57.016 57.016 57.406 -0.390 RESID 46 (D): CB 39.897 39.897 40.234 -0.337 RESID 46 (D): H 6.777 6.777 8.621 -1.844 RESID 47 (M): N 118.178 118.178 118.783 -0.605 RESID 47 (M): HA 3.879 3.879 4.258 -0.379 RESID 47 (M): C 179.499 179.499 177.680 1.819 RESID 47 (M): CA 56.052 56.052 59.289 -3.237 RESID 47 (M): CB 29.601 29.601 32.723 -3.122 RESID 47 (M): H 7.367 7.367 8.051 -0.684 RESID 48 (L): N 117.665 117.665 119.293 -1.628 RESID 48 (L): HA 3.847 3.847 3.968 -0.121 RESID 48 (L): C 179.843 179.843 178.334 1.509 RESID 48 (L): CA 57.580 57.580 57.806 -0.226 RESID 48 (L): CB 40.953 40.953 41.581 -0.628 RESID 48 (L): H 7.672 7.672 7.772 -0.100 RESID 49 (K): N 119.326 119.326 118.644 0.682 RESID 49 (K): HA 4.127 4.127 3.502 0.625 RESID 49 (K): C 179.684 179.684 178.276 1.408 RESID 49 (K): CA 58.799 58.799 59.177 -0.378 RESID 49 (K): CB 31.453 31.453 31.789 -0.336 RESID 49 (K): H 7.420 7.420 7.691 -0.271 RESID 50 (A): N 122.022 122.022 122.550 -0.528 RESID 50 (A): HA 4.043 4.043 3.502 0.541 RESID 50 (A): C 178.818 178.818 179.213 -0.395 RESID 50 (A): CA 55.169 55.169 54.823 0.346 RESID 50 (A): CB 17.300 17.300 17.816 -0.516 RESID 50 (A): H 7.551 7.551 7.805 -0.254 RESID 51 (V): N 118.165 118.165 118.564 -0.399 RESID 51 (V): HA 3.442 3.442 3.623 -0.181 RESID 51 (V): C 178.646 178.646 178.196 0.450 RESID 51 (V): CA 67.206 67.206 66.582 0.624 RESID 51 (V): CB 31.453 31.453 30.834 0.619 RESID 51 (V): H 7.226 7.226 7.593 -0.367 RESID 52 (D): N 122.298 122.298 120.509 1.789 RESID 52 (D): HA 4.371 4.371 4.370 0.001 RESID 52 (D): C 177.898 177.898 179.141 -1.243 RESID 52 (D): CA 57.571 57.571 57.185 0.386 RESID 52 (D): CB 40.386 40.386 40.278 0.108 RESID 52 (D): H 8.232 8.232 7.378 0.854 RESID 53 (F): N 121.541 121.541 119.735 1.806 RESID 53 (F): HA 4.321 4.321 4.217 0.104 RESID 53 (F): C 177.224 177.224 178.062 -0.838 RESID 53 (F): CA 61.080 61.080 58.971 2.108 RESID 53 (F): CB 39.700 39.700 37.906 1.794 RESID 53 (F): H 8.240 8.240 8.110 0.130 RESID 54 (F): N 115.925 115.925 116.994 -1.069 RESID 54 (F): HA 3.655 3.655 4.251 -0.596 RESID 54 (F): C 178.269 178.269 177.606 0.663 RESID 54 (F): CA 64.200 64.200 59.652 4.548 RESID 54 (F): CB 38.578 38.578 38.003 0.575 RESID 54 (F): H 7.755 7.755 8.181 -0.426 RESID 55 (K): N 120.251 120.251 118.250 2.001 RESID 55 (K): HA 4.426 4.426 4.115 0.311 RESID 55 (K): C 181.484 181.484 178.217 3.267 RESID 55 (K): CA 59.629 59.629 58.742 0.887 RESID 55 (K): CB 31.739 31.739 32.468 -0.729 RESID 55 (K): H 8.213 8.213 7.568 0.645 RESID 56 (E): N 120.146 120.146 117.935 2.211 RESID 56 (E): HA 3.993 3.993 4.151 -0.158 RESID 56 (E): C 178.085 178.085 177.578 0.507 RESID 56 (E): CA 58.788 58.788 58.472 0.316 RESID 56 (E): CB 28.596 28.596 30.027 -1.431 RESID 56 (E): H 7.850 7.850 7.965 -0.115 RESID 57 (K): N 115.940 115.940 118.094 -2.154 RESID 57 (K): HA 4.103 4.103 4.494 -0.391 RESID 57 (K): C 176.225 176.225 177.007 -0.782 RESID 57 (K): CA 54.572 54.572 54.946 -0.374 RESID 57 (K): CB 32.036 32.036 33.618 -1.582 RESID 57 (K): H 7.019 7.019 7.497 -0.478 RESID 58 (G): N 106.593 106.593 108.789 -2.196 RESID 58 (G): C 174.350 174.350 174.754 -0.404 RESID 58 (G): CA 45.500 45.500 45.639 -0.139 RESID 58 (G): H 7.883 7.883 8.462 -0.579 RESID 59 (H): N 117.962 117.962 117.468 0.494 RESID 59 (H): HA 4.867 4.867 4.812 0.055 RESID 59 (H): C 173.271 173.271 175.532 -2.261 RESID 59 (H): CA 54.778 54.778 58.299 -3.521 RESID 59 (H): CB 31.685 31.685 29.876 1.809 RESID 59 (H): H 8.218 8.218 7.951 0.267 RESID 60 (T): N 119.624 119.624 111.509 8.115 RESID 60 (T): HA 4.430 4.430 3.907 0.523 RESID 60 (T): C 171.430 171.430 173.797 -2.367 RESID 60 (T): CA 63.480 63.480 62.804 0.676 RESID 60 (T): CB 69.761 69.761 69.679 0.082 RESID 60 (T): H 8.780 8.780 7.889 0.891 RESID 61 (A): N 126.706 126.706 128.927 -2.221 RESID 61 (A): HA 5.246 5.246 4.147 1.099 RESID 61 (A): C 174.753 174.753 176.720 -1.967 RESID 61 (A): CA 49.772 49.772 52.713 -2.941 RESID 61 (A): CB 22.889 22.889 20.420 2.469 RESID 61 (A): H 7.795 7.795 8.353 -0.558 RESID 62 (Y): N 117.859 117.859 115.901 1.958 RESID 62 (Y): C 173.431 173.431 173.489 -0.058 RESID 62 (Y): CA 56.647 56.647 57.450 -0.803 RESID 62 (Y): CB 40.549 40.549 42.465 -1.916 RESID 62 (Y): H 8.711 8.711 7.652 1.059 RESID 63 (L): N 125.044 125.044 123.316 1.728 RESID 63 (L): HA 5.411 5.411 5.306 0.105 RESID 63 (L): C 175.319 175.319 175.541 -0.222 RESID 63 (L): CA 53.230 53.230 53.740 -0.510 RESID 63 (L): CB 45.701 45.701 45.313 0.388 RESID 63 (L): H 8.746 8.746 8.554 0.192 RESID 64 (D): N 125.463 125.463 123.729 1.734 RESID 64 (D): HA 5.199 5.199 5.002 0.197 RESID 64 (D): C 174.512 174.512 174.536 -0.024 RESID 64 (D): CA 52.700 52.700 52.362 0.338 RESID 64 (D): CB 43.954 43.954 44.225 -0.271 RESID 64 (D): H 9.293 9.293 9.108 0.185 RESID 65 (E): N 120.711 120.711 119.274 1.437 RESID 65 (E): HA 5.067 5.067 4.399 0.668 RESID 65 (E): C 175.652 175.652 175.791 -0.139 RESID 65 (E): CA 55.643 55.643 56.308 -0.665 RESID 65 (E): CB 30.455 30.455 31.272 -0.817 RESID 65 (E): H 8.715 8.715 8.465 0.250 RESID 66 (V): N 122.936 122.936 120.823 2.113 RESID 66 (V): HA 4.430 4.430 3.947 0.483 RESID 66 (V): C 175.065 175.065 176.440 -1.375 RESID 66 (V): CA 60.991 60.991 62.150 -1.159 RESID 66 (V): CB 34.280 34.280 32.458 1.822 RESID 66 (V): H 9.156 9.156 8.841 0.315 RESID 67 (R): N 126.104 126.104 124.937 1.167 RESID 67 (R): HA 4.541 4.541 4.326 0.215 RESID 67 (R): C 176.708 176.708 176.435 0.273 RESID 67 (R): CA 56.080 56.080 56.001 0.079 RESID 67 (R): CB 30.908 30.908 29.195 1.712 RESID 67 (R): H 8.734 8.734 8.579 0.155 RESID 68 (V): N 120.707 120.707 113.466 7.241 RESID 68 (V): HA 4.152 4.152 4.263 -0.111 RESID 68 (V): C 175.931 175.931 176.528 -0.597 RESID 68 (V): CA 62.776 62.776 62.329 0.447 RESID 68 (V): CB 32.489 32.489 30.376 2.113 RESID 68 (V): H 8.384 8.384 7.768 0.616 RESID 69 (S): N 116.156 116.156 117.381 -1.225 RESID 69 (S): HA 4.693 4.693 4.259 0.434 RESID 69 (S): C 174.544 174.544 176.501 -1.957 RESID 69 (S): CA 57.754 57.754 61.889 -4.135 RESID 69 (S): CB 64.831 64.831 62.781 2.050 RESID 69 (S): H 8.067 8.067 8.472 -0.405 RESID 70 (T): N 110.753 110.753 112.543 -1.790 RESID 70 (T): HA 4.152 4.152 4.096 0.056 RESID 70 (T): C 174.865 174.865 175.574 -0.709 RESID 70 (T): CA 63.831 63.831 64.647 -0.816 RESID 70 (T): CB 68.956 68.956 68.491 0.465 RESID 70 (T): H 8.095 8.095 8.368 -0.273 RESID 71 (D): N 121.817 121.817 121.328 0.489 RESID 71 (D): HA 4.590 4.590 4.696 -0.106 RESID 71 (D): C 176.746 176.746 177.229 -0.483 RESID 71 (D): CA 54.264 54.264 56.078 -1.814 RESID 71 (D): CB 41.425 41.425 40.811 0.614 RESID 71 (D): H 8.076 8.076 8.174 -0.098 RESID 72 (E): N 123.635 123.635 117.306 6.329 RESID 72 (E): HA 3.993 3.993 4.439 -0.446 RESID 72 (E): C 176.971 176.971 176.377 0.594 RESID 72 (E): CA 58.219 58.219 56.730 1.489 RESID 72 (E): CB 29.702 29.702 31.427 -1.726 RESID 72 (E): H 8.514 8.514 8.248 0.266 RESID 73 (K): N 117.857 117.857 116.718 1.139 RESID 73 (K): HA 4.643 4.643 4.145 0.498 RESID 73 (K): C 176.508 176.508 176.209 0.299 RESID 73 (K): CA 57.080 57.080 57.328 -0.248 RESID 73 (K): CB 32.203 32.203 30.584 1.619 RESID 73 (K): H 8.423 8.423 8.550 -0.127 RESID 74 (D): N 120.580 120.580 117.093 3.487 RESID 74 (D): HA 4.758 4.758 4.835 -0.077 RESID 74 (D): C 174.059 174.059 175.232 -1.173 RESID 74 (D): CA 53.279 53.279 56.170 -2.891 RESID 74 (D): CB 40.578 40.578 42.588 -2.010 RESID 74 (D): H 7.918 7.918 8.582 -0.664 RESID 75 (F): N 118.513 118.513 119.786 -1.273 RESID 75 (F): HA 5.363 5.363 5.090 0.273 RESID 75 (F): C 173.038 173.038 173.003 0.035 RESID 75 (F): CA 55.522 55.522 55.286 0.236 RESID 75 (F): CB 41.714 41.714 39.967 1.747 RESID 75 (F): H 7.397 7.397 7.998 -0.601 RESID 76 (L): N 116.773 116.773 128.688 -11.915 RESID 76 (L): HA 4.643 4.643 4.848 -0.205 RESID 76 (L): C 177.553 177.553 174.652 2.901 RESID 76 (L): CA 53.619 53.619 53.835 -0.216 RESID 76 (L): CB 45.701 45.701 45.666 0.035 RESID 76 (L): H 8.774 8.774 9.316 -0.542 RESID 77 (Y): N 118.377 118.377 125.934 -7.557 RESID 77 (Y): HA 5.415 5.415 5.002 0.413 RESID 77 (Y): C 175.479 175.479 173.347 2.132 RESID 77 (Y): CA 58.391 58.391 56.513 1.878 RESID 77 (Y): CB 41.100 41.100 40.158 0.942 RESID 77 (Y): H 8.589 8.589 9.301 -0.712 RESID 78 (E): N 123.875 123.875 128.559 -4.684 RESID 78 (E): HA 4.973 4.973 5.061 -0.088 RESID 78 (E): C 174.120 174.120 174.011 0.109 RESID 78 (E): CA 54.378 54.378 53.566 0.812 RESID 78 (E): CB 32.640 32.640 33.682 -1.042 RESID 78 (E): H 9.576 9.576 8.611 0.965 RESID 79 (L): N 128.661 128.661 124.522 4.139 RESID 79 (L): HA 5.289 5.289 4.409 0.880 RESID 79 (L): C 174.219 174.219 174.893 -0.674 RESID 79 (L): CA 53.149 53.149 53.594 -0.445 RESID 79 (L): CB 46.630 46.630 44.966 1.664 RESID 79 (L): H 9.139 9.139 8.498 0.641 RESID 80 (H): N 124.886 124.886 122.419 2.467 RESID 80 (H): HA 5.430 5.430 4.850 0.580 RESID 80 (H): C 173.346 173.346 175.530 -2.184 RESID 80 (H): CA 53.149 53.149 54.946 -1.797 RESID 80 (H): CB 30.768 30.768 30.966 -0.198 RESID 80 (H): H 8.897 8.897 9.090 -0.193 RESID 81 (I): N 125.173 125.173 121.141 4.032 RESID 81 (I): HA 4.290 4.290 3.581 0.709 RESID 81 (I): C 174.600 174.600 175.020 -0.420 RESID 81 (I): CA 60.500 60.500 61.444 -0.944 RESID 81 (I): CB 39.700 39.700 35.219 4.481 RESID 81 (I): H 8.909 8.909 8.053 0.856 N HA C CA CB H RESID 3 (M): -1.041 -0.549 -1.651 1.661 0.040 -0.498 RESID 4 (K): 3.128 0.517 0.733 -1.556 2.135 0.122 RESID 5 (L): 8.308 -0.981 0.317 0.153 0.460 0.933 RESID 6 (V): 2.669 -0.150 3.038 2.905 -2.279 0.132 RESID 7 (L): -3.456 -0.900 ----- 10.001 -11.885 0.463 RESID 8 (A): ----- ----- -0.778 -0.476 0.690 ----- RESID 9 (K): -4.097 0.191 -2.416 -3.242 0.342 -0.262 RESID 10 (N): 1.660 0.117 -2.087 -2.378 0.979 -0.453 RESID 11 (T): 0.038 0.183 -1.309 -2.269 0.985 -0.236 RESID 12 (R): 1.045 -0.060 0.130 0.171 -0.503 0.606 RESID 13 (K): 2.610 -0.139 0.278 -0.229 1.353 -0.358 RESID 14 (S): 0.147 -0.046 -0.859 -0.794 -0.029 -0.390 RESID 15 (D): 2.141 -0.112 -1.067 0.437 0.755 -0.213 RESID 16 (A): 0.736 0.241 -1.887 -1.863 0.574 -0.114 RESID 17 (K): 1.538 0.264 -3.092 -2.955 1.847 0.020 RESID 18 (S): 1.674 1.174 -2.552 -3.969 2.228 0.367 RESID 19 (V): -3.684 -0.138 -3.805 -6.461 4.800 1.758 RESID 20 (E): 0.788 0.796 -0.273 -4.895 2.294 0.965 RESID 21 (L): 2.053 -0.552 -0.691 0.845 -3.247 1.332 RESID 22 (E): -3.315 0.042 0.655 0.920 -0.514 0.735 RESID 23 (D): -2.439 0.279 0.666 0.346 0.114 -1.395 RESID 24 (L): -0.614 0.416 0.297 -0.371 0.208 -0.379 RESID 25 (Y): 0.932 1.377 -0.231 0.013 0.143 1.021 RESID 26 (H): 1.389 -0.017 -1.661 1.287 -2.079 0.076 RESID 27 (E): -0.443 0.233 0.501 0.835 0.073 -0.203 RESID 28 (F): 0.559 0.617 0.827 0.129 0.505 0.914 RESID 29 (S): 0.101 -0.105 -0.909 0.875 -0.304 0.521 RESID 30 (E): -2.003 -0.205 0.661 -0.182 -1.036 0.038 RESID 31 (D): -0.489 0.011 1.739 1.188 -2.341 -0.860 RESID 32 (K): -5.161 -0.712 -0.112 0.545 -5.370 -1.237 RESID 33 (R): -1.864 -0.478 0.531 0.966 -3.132 -1.525 RESID 34 (S): 0.943 0.539 -0.139 1.968 -0.467 0.152 RESID 35 (I): 6.742 -0.093 0.496 1.185 -1.367 -1.665 RESID 36 (F): 3.938 -1.143 -1.680 1.175 4.812 -0.363 RESID 37 (Y): -6.523 0.468 1.812 1.494 0.459 -0.932 RESID 38 (F): -8.262 0.131 0.703 0.687 2.574 0.621 RESID 39 (A): -2.506 -0.055 2.867 1.090 -2.824 -1.105 RESID 40 (P): ----- ----- -1.947 1.446 -1.770 ----- RESID 41 (T): -10.383 0.367 0.988 -3.473 -0.164 -1.695 RESID 42 (N): 0.052 0.060 -1.550 -1.419 4.168 -1.455 RESID 43 (A): 6.681 -0.025 2.914 0.237 -1.174 1.645 RESID 44 (H): 10.609 -0.521 2.574 4.230 1.179 1.717 RESID 45 (K): -3.406 -0.504 1.181 1.206 -1.689 0.943 RESID 46 (D): 0.589 -0.018 -0.339 -0.390 -0.337 -1.844 RESID 47 (M): -0.605 -0.379 1.819 -3.237 -3.122 -0.684 RESID 48 (L): -1.628 -0.121 1.509 -0.226 -0.628 -0.100 RESID 49 (K): 0.682 0.625 1.408 -0.378 -0.336 -0.271 RESID 50 (A): -0.528 0.541 -0.395 0.346 -0.516 -0.254 RESID 51 (V): -0.399 -0.181 0.450 0.624 0.619 -0.367 RESID 52 (D): 1.789 0.001 -1.243 0.386 0.108 0.854 RESID 53 (F): 1.806 0.104 -0.838 2.108 1.794 0.130 RESID 54 (F): -1.069 -0.596 0.663 4.548 0.575 -0.426 RESID 55 (K): 2.001 0.311 3.267 0.887 -0.729 0.645 RESID 56 (E): 2.211 -0.158 0.507 0.316 -1.431 -0.115 RESID 57 (K): -2.154 -0.391 -0.782 -0.374 -1.582 -0.478 RESID 58 (G): -2.196 ----- -0.404 -0.139 ----- -0.579 RESID 59 (H): 0.494 0.055 -2.261 -3.521 1.809 0.267 RESID 60 (T): 8.115 0.523 -2.367 0.676 0.082 0.891 RESID 61 (A): -2.221 1.099 -1.967 -2.941 2.469 -0.558 RESID 62 (Y): 1.958 ----- -0.058 -0.803 -1.916 1.059 RESID 63 (L): 1.728 0.105 -0.222 -0.510 0.388 0.192 RESID 64 (D): 1.734 0.197 -0.024 0.338 -0.271 0.185 RESID 65 (E): 1.437 0.668 -0.139 -0.665 -0.817 0.250 RESID 66 (V): 2.113 0.483 -1.375 -1.159 1.822 0.315 RESID 67 (R): 1.167 0.215 0.273 0.079 1.712 0.155 RESID 68 (V): 7.241 -0.111 -0.597 0.447 2.113 0.616 RESID 69 (S): -1.225 0.434 -1.957 -4.135 2.050 -0.405 RESID 70 (T): -1.790 0.056 -0.709 -0.816 0.465 -0.273 RESID 71 (D): 0.489 -0.106 -0.483 -1.814 0.614 -0.098 RESID 72 (E): 6.329 -0.446 0.594 1.489 -1.726 0.266 RESID 73 (K): 1.139 0.498 0.299 -0.248 1.619 -0.127 RESID 74 (D): 3.487 -0.077 -1.173 -2.891 -2.010 -0.664 RESID 75 (F): -1.273 0.273 0.035 0.236 1.747 -0.601 RESID 76 (L): -11.915 -0.205 2.901 -0.216 0.035 -0.542 RESID 77 (Y): -7.557 0.413 2.132 1.878 0.942 -0.712 RESID 78 (E): -4.684 -0.088 0.109 0.812 -1.042 0.965 RESID 79 (L): 4.139 0.880 -0.674 -0.445 1.664 0.641 RESID 80 (H): 2.467 0.580 -2.184 -1.797 -0.198 -0.193 RESID 81 (I): 4.032 0.709 -0.420 -0.944 4.481 0.856 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 78 Average Difference: -0.210 +/- 3.881 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 78 Average Difference: -0.081 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 79 Average Difference: 0.147 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 2.201 ppm Count: 80 Average Difference: 0.153 +/- 2.209 ppm DATA CS_STAT_INFO CB RMS: 2.278 ppm Count: 79 Average Difference: -0.004 +/- 2.292 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 78 Average Difference: 0.014 +/- 0.787 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 120.539 -0.109 RESID 2 (H): HA 4.735 4.735 4.962 -0.227 RESID 2 (H): C 173.884 173.884 174.710 -0.826 RESID 2 (H): CA 55.052 55.052 56.352 -1.300 RESID 2 (H): CB 28.666 28.666 31.557 -2.891 RESID 2 (H): H 8.678 8.678 8.201 0.477 RESID 3 (M): N 122.377 122.377 120.752 1.625 RESID 3 (M): HA 4.207 4.207 4.593 -0.386 RESID 3 (M): C 174.584 174.584 175.495 -0.911 RESID 3 (M): CA 56.550 56.550 55.426 1.124 RESID 3 (M): CB 33.426 33.426 33.250 0.176 RESID 3 (M): H 8.240 8.240 8.959 -0.719 RESID 4 (K): N 123.568 123.568 117.596 5.972 RESID 4 (K): HA 4.839 4.839 3.916 0.923 RESID 4 (K): C 175.906 175.906 174.664 1.242 RESID 4 (K): CA 54.800 54.800 57.295 -2.495 RESID 4 (K): CB 34.900 34.900 30.202 4.698 RESID 4 (K): H 8.351 8.351 8.594 -0.243 RESID 5 (L): N 123.568 123.568 112.776 10.792 RESID 5 (L): HA 4.839 4.839 5.696 -0.857 RESID 5 (L): C 175.900 175.900 175.136 0.764 RESID 5 (L): CA 53.350 53.350 53.288 0.062 RESID 5 (L): CB 45.900 45.900 46.022 -0.122 RESID 5 (L): H 8.281 8.281 7.554 0.727 RESID 6 (V): N 121.564 121.564 120.099 1.465 RESID 6 (V): HA 4.426 4.426 4.372 0.054 RESID 6 (V): C 178.200 178.200 174.829 3.371 RESID 6 (V): CA 63.200 63.200 60.841 2.359 RESID 6 (V): CB 33.200 33.200 33.813 -0.613 RESID 6 (V): H 9.276 9.276 8.761 0.515 RESID 7 (L): N 121.564 121.564 127.749 -6.185 RESID 7 (L): HA 4.426 4.426 5.183 -0.757 RESID 7 (L): CA 63.200 63.200 52.898 10.303 RESID 7 (L): CB 33.200 33.200 44.530 -11.330 RESID 7 (L): H 9.276 9.276 8.407 0.869 RESID 8 (A): C 177.040 177.040 177.259 -0.219 RESID 8 (A): CA 51.701 51.701 52.333 -0.632 RESID 8 (A): CB 20.864 20.864 19.916 0.948 RESID 9 (K): N 119.845 119.845 123.412 -3.567 RESID 9 (K): HA 4.128 4.128 4.072 0.056 RESID 9 (K): C 176.075 176.075 178.253 -2.178 RESID 9 (K): CA 56.761 56.761 58.998 -2.237 RESID 9 (K): CB 32.919 32.919 32.788 0.131 RESID 9 (K): H 8.545 8.545 8.510 0.035 RESID 10 (N): N 119.279 119.279 118.968 0.311 RESID 10 (N): HA 4.645 4.645 4.550 0.095 RESID 10 (N): C 175.443 175.443 177.632 -2.189 RESID 10 (N): CA 53.657 53.657 55.892 -2.235 RESID 10 (N): CB 38.777 38.777 37.879 0.898 RESID 10 (N): H 8.592 8.592 8.990 -0.398 RESID 11 (T): N 111.876 111.876 114.802 -2.926 RESID 11 (T): HA 4.311 4.311 4.145 0.166 RESID 11 (T): C 174.666 174.666 175.255 -0.589 RESID 11 (T): CA 62.044 62.044 65.378 -3.334 RESID 11 (T): CB 69.895 69.895 68.935 0.960 RESID 11 (T): H 8.058 8.058 8.419 -0.361 RESID 12 (R): N 121.152 121.152 117.525 3.627 RESID 12 (R): HA 4.262 4.262 4.401 -0.139 RESID 12 (R): C 176.714 176.714 176.030 0.684 RESID 12 (R): CA 56.822 56.822 55.927 0.895 RESID 12 (R): CB 30.702 30.702 31.203 -0.501 RESID 12 (R): H 8.291 8.291 7.990 0.301 RESID 13 (K): N 120.459 120.459 118.532 1.927 RESID 13 (K): HA 3.896 3.896 4.066 -0.170 RESID 13 (K): C 176.682 176.682 176.426 0.256 RESID 13 (K): CA 56.978 56.978 57.398 -0.420 RESID 13 (K): CB 32.498 32.498 30.236 2.262 RESID 13 (K): H 8.286 8.286 8.333 -0.047 RESID 14 (S): N 114.568 114.568 114.536 0.032 RESID 14 (S): HA 4.371 4.371 4.399 -0.028 RESID 14 (S): C 173.990 173.990 174.737 -0.747 RESID 14 (S): CA 58.617 58.617 58.760 -0.143 RESID 14 (S): CB 63.933 63.933 64.168 -0.235 RESID 14 (S): H 7.957 7.957 8.332 -0.375 RESID 15 (D): N 121.565 121.565 120.305 1.260 RESID 15 (D): HA 4.601 4.601 4.661 -0.060 RESID 15 (D): C 175.684 175.684 176.495 -0.811 RESID 15 (D): CA 54.149 54.149 53.623 0.526 RESID 15 (D): CB 41.229 41.229 40.222 1.007 RESID 15 (D): H 8.166 8.166 8.287 -0.121 RESID 16 (A): N 124.173 124.173 123.287 0.886 RESID 16 (A): HA 4.371 4.371 4.084 0.287 RESID 16 (A): C 177.184 177.184 179.181 -1.997 RESID 16 (A): CA 52.337 52.337 54.480 -2.143 RESID 16 (A): CB 19.359 19.359 18.985 0.373 RESID 16 (A): H 8.163 8.163 8.150 0.013 RESID 17 (K): N 121.152 121.152 119.983 1.169 RESID 17 (K): HA 4.426 4.426 4.138 0.288 RESID 17 (K): C 175.488 175.488 179.066 -3.578 RESID 17 (K): CA 56.205 56.205 58.821 -2.616 RESID 17 (K): CB 34.296 34.296 32.091 2.205 RESID 17 (K): H 8.363 8.363 8.385 -0.022 RESID 18 (S): N 116.448 116.448 115.005 1.443 RESID 18 (S): HA 5.355 5.355 4.276 1.079 RESID 18 (S): C 173.887 173.887 176.706 -2.819 RESID 18 (S): CA 57.248 57.248 60.237 -2.989 RESID 18 (S): CB 64.962 64.962 62.907 2.055 RESID 18 (S): H 8.206 8.206 8.216 -0.010 RESID 19 (V): N 117.867 117.867 121.810 -3.943 RESID 19 (V): HA 3.620 3.620 3.803 -0.183 RESID 19 (V): C 174.169 174.169 177.671 -3.502 RESID 19 (V): CA 59.546 59.546 65.588 -6.042 RESID 19 (V): CB 35.902 35.902 30.898 5.004 RESID 19 (V): H 9.086 9.086 7.744 1.342 RESID 20 (E): N 120.843 120.843 120.278 0.565 RESID 20 (E): HA 4.868 4.868 4.275 0.593 RESID 20 (E): C 178.747 178.747 179.036 -0.289 RESID 20 (E): CA 54.552 54.552 59.319 -4.768 RESID 20 (E): CB 31.099 31.099 29.375 1.724 RESID 20 (E): H 8.841 8.841 8.403 0.438 RESID 21 (L): N 122.653 122.653 119.347 3.306 RESID 21 (L): HA 3.443 3.443 4.040 -0.597 RESID 21 (L): C 178.799 178.799 179.293 -0.494 RESID 21 (L): CA 58.707 58.707 58.041 0.666 RESID 21 (L): CB 38.571 38.571 41.679 -3.108 RESID 21 (L): H 8.744 8.744 7.959 0.785 RESID 22 (E): N 115.392 115.392 119.285 -3.893 RESID 22 (E): HA 3.989 3.989 4.003 -0.014 RESID 22 (E): C 179.328 179.328 179.137 0.191 RESID 22 (E): CA 60.080 60.080 59.668 0.412 RESID 22 (E): CB 28.834 28.834 29.386 -0.552 RESID 22 (E): H 8.744 8.744 7.621 1.123 RESID 23 (D): N 118.597 118.597 120.656 -2.059 RESID 23 (D): HA 4.611 4.611 4.480 0.131 RESID 23 (D): C 179.139 179.139 179.015 0.124 RESID 23 (D): CA 57.519 57.519 57.209 0.310 RESID 23 (D): CB 40.442 40.442 40.441 0.002 RESID 23 (D): H 7.098 7.098 8.462 -1.364 RESID 24 (L): N 119.869 119.869 120.983 -1.114 RESID 24 (L): HA 3.934 3.934 3.937 -0.003 RESID 24 (L): C 179.045 179.045 178.797 0.248 RESID 24 (L): CA 57.549 57.549 58.290 -0.741 RESID 24 (L): CB 41.550 41.550 41.702 -0.152 RESID 24 (L): H 7.576 7.576 8.465 -0.889 RESID 25 (Y): N 118.100 118.100 118.673 -0.573 RESID 25 (Y): HA 4.367 4.367 3.287 1.080 RESID 25 (Y): C 177.945 177.945 177.867 0.078 RESID 25 (Y): CA 62.606 62.606 60.755 1.851 RESID 25 (Y): CB 37.948 37.948 38.181 -0.233 RESID 25 (Y): H 8.320 8.320 7.443 0.877 RESID 26 (H): N 119.440 119.440 119.742 -0.302 RESID 26 (H): HA 4.371 4.371 4.322 0.049 RESID 26 (H): C 176.559 176.559 177.831 -1.272 RESID 26 (H): CA 59.519 59.519 59.758 -0.239 RESID 26 (H): CB 28.128 28.128 30.255 -2.127 RESID 26 (H): H 8.383 8.383 8.839 -0.456 RESID 27 (E): N 119.915 119.915 120.063 -0.148 RESID 27 (E): HA 4.258 4.258 3.964 0.294 RESID 27 (E): C 179.163 179.163 178.754 0.409 RESID 27 (E): CA 60.075 60.075 58.767 1.308 RESID 27 (E): CB 29.535 29.535 29.691 -0.156 RESID 27 (E): H 8.288 8.288 8.883 -0.595 RESID 28 (F): N 120.500 120.500 121.515 -1.015 RESID 28 (F): HA 4.972 4.972 4.324 0.648 RESID 28 (F): C 177.386 177.386 176.956 0.430 RESID 28 (F): CA 60.401 60.401 61.017 -0.616 RESID 28 (F): CB 39.568 39.568 39.383 0.185 RESID 28 (F): H 8.568 8.568 8.442 0.126 RESID 29 (S): N 114.306 114.306 113.973 0.333 RESID 29 (S): HA 4.288 4.288 4.058 0.230 RESID 29 (S): C 175.656 175.656 176.186 -0.530 RESID 29 (S): CA 61.058 61.058 59.841 1.217 RESID 29 (S): CB 63.555 63.555 63.330 0.225 RESID 29 (S): H 8.479 8.479 7.949 0.530 RESID 30 (E): N 118.322 118.322 121.236 -2.914 RESID 30 (E): HA 4.092 4.092 4.046 0.046 RESID 30 (E): C 177.312 177.312 176.512 0.800 RESID 30 (E): CA 57.580 57.580 57.785 -0.205 RESID 30 (E): CB 29.577 29.577 30.355 -0.778 RESID 30 (E): H 8.428 8.428 7.680 0.748 RESID 31 (D): N 115.630 115.630 116.284 -0.654 RESID 31 (D): HA 4.810 4.810 4.794 0.016 RESID 31 (D): C 175.723 175.723 173.524 2.199 RESID 31 (D): CA 53.974 53.974 53.059 0.914 RESID 31 (D): CB 40.818 40.818 44.025 -3.207 RESID 31 (D): H 7.303 7.303 7.868 -0.565 RESID 32 (K): N 114.357 114.357 120.356 -5.999 RESID 32 (K): HA 3.827 3.827 4.436 -0.609 RESID 32 (K): C 175.716 175.716 175.752 -0.036 RESID 32 (K): CA 56.162 56.162 55.481 0.681 RESID 32 (K): CB 28.381 28.381 33.454 -5.073 RESID 32 (K): H 7.148 7.148 8.249 -1.101 RESID 33 (R): N 120.929 120.929 123.102 -2.173 RESID 33 (R): HA 4.201 4.201 4.689 -0.488 RESID 33 (R): C 173.982 173.982 173.731 0.251 RESID 33 (R): CA 56.194 56.194 55.107 1.087 RESID 33 (R): CB 30.642 30.642 33.409 -2.767 RESID 33 (R): H 7.388 7.388 8.854 -1.466 RESID 34 (S): N 115.867 115.867 115.029 0.838 RESID 34 (S): HA 5.355 5.355 4.462 0.893 RESID 34 (S): C 172.754 172.754 172.759 -0.005 RESID 34 (S): CA 58.236 58.236 56.810 1.426 RESID 34 (S): CB 65.212 65.212 65.814 -0.602 RESID 34 (S): H 8.173 8.173 8.164 0.009 RESID 35 (I): N 119.621 119.621 120.058 -0.437 RESID 35 (I): HA 4.863 4.863 4.614 0.249 RESID 35 (I): C 174.069 174.069 174.273 -0.204 RESID 35 (I): CA 59.956 59.956 60.234 -0.278 RESID 35 (I): CB 40.655 40.655 42.198 -1.543 RESID 35 (I): H 6.779 6.779 8.526 -1.747 RESID 36 (F): N 124.305 124.305 125.506 -1.201 RESID 36 (F): HA 4.453 4.453 5.502 -1.049 RESID 36 (F): C 173.204 173.204 175.160 -1.956 RESID 36 (F): CA 56.416 56.416 57.076 -0.660 RESID 36 (F): CB 44.817 44.817 41.437 3.380 RESID 36 (F): H 8.411 8.411 9.108 -0.697 RESID 37 (Y): N 118.743 118.743 125.676 -6.933 RESID 37 (Y): HA 5.570 5.570 5.230 0.340 RESID 37 (Y): C 175.455 175.455 174.011 1.444 RESID 37 (Y): CA 56.518 56.518 56.459 0.059 RESID 37 (Y): CB 40.991 40.991 41.539 -0.548 RESID 37 (Y): H 8.353 8.353 9.518 -1.165 RESID 38 (F): N 119.236 119.236 130.050 -10.814 RESID 38 (F): HA 5.160 5.160 4.485 0.675 RESID 38 (F): C 174.650 174.650 172.894 1.756 RESID 38 (F): CA 56.842 56.842 54.939 1.903 RESID 38 (F): CB 42.619 42.619 39.362 3.257 RESID 38 (F): H 9.756 9.756 9.154 0.602 RESID 39 (A): N 122.516 122.516 129.477 -6.961 RESID 39 (A): HA 4.540 4.540 4.965 -0.425 RESID 39 (A): C 177.042 177.042 174.313 2.729 RESID 39 (A): CA 50.843 50.843 49.247 1.596 RESID 39 (A): CB 18.578 18.578 22.242 -3.664 RESID 39 (A): H 7.738 7.738 8.776 -1.038 RESID 40 (P): C 175.411 175.411 177.233 -1.822 RESID 40 (P): CA 64.288 64.288 63.058 1.230 RESID 40 (P): CB 31.104 31.104 32.806 -1.702 RESID 41 (T): N 105.878 105.878 117.932 -12.054 RESID 41 (T): HA 4.190 4.190 3.729 0.461 RESID 41 (T): C 176.400 176.400 175.021 1.379 RESID 41 (T): CA 61.937 61.937 65.745 -3.808 RESID 41 (T): CB 68.331 68.331 68.668 -0.337 RESID 41 (T): H 6.715 6.715 8.227 -1.512 RESID 42 (N): N 118.863 118.863 117.162 1.701 RESID 42 (N): HA 4.535 4.535 4.646 -0.111 RESID 42 (N): C 173.764 173.764 176.452 -2.688 RESID 42 (N): CA 54.176 54.176 54.994 -0.818 RESID 42 (N): CB 41.715 41.715 38.294 3.421 RESID 42 (N): H 7.153 7.153 8.191 -1.038 RESID 43 (A): N 126.174 126.174 121.548 4.626 RESID 43 (A): HA 4.425 4.425 4.180 0.245 RESID 43 (A): C 179.308 179.308 177.685 1.623 RESID 43 (A): CA 51.982 51.982 53.436 -1.454 RESID 43 (A): CB 18.294 18.294 19.050 -0.756 RESID 43 (A): H 9.465 9.465 8.180 1.285 RESID 44 (H): N 126.251 126.251 112.692 13.559 RESID 44 (H): HA 3.827 3.827 4.260 -0.433 RESID 44 (H): C 177.407 177.407 176.667 0.740 RESID 44 (H): CA 61.025 61.025 57.834 3.191 RESID 44 (H): CB 28.630 28.630 28.163 0.467 RESID 44 (H): H 9.407 9.407 8.198 1.209 RESID 45 (K): N 114.990 114.990 120.384 -5.394 RESID 45 (K): HA 3.883 3.883 4.062 -0.179 RESID 45 (K): C 178.284 178.284 177.961 0.323 RESID 45 (K): CA 59.249 59.249 59.579 -0.330 RESID 45 (K): CB 31.834 31.834 32.222 -0.388 RESID 45 (K): H 8.960 8.960 8.457 0.503 RESID 46 (D): N 120.411 120.411 117.883 2.528 RESID 46 (D): HA 4.426 4.426 4.440 -0.014 RESID 46 (D): C 177.773 177.773 178.187 -0.414 RESID 46 (D): CA 57.016 57.016 57.113 -0.097 RESID 46 (D): CB 39.897 39.897 40.186 -0.289 RESID 46 (D): H 6.777 6.777 8.594 -1.817 RESID 47 (M): N 118.178 118.178 120.269 -2.091 RESID 47 (M): HA 3.879 3.879 4.037 -0.158 RESID 47 (M): C 179.499 179.499 177.901 1.598 RESID 47 (M): CA 56.052 56.052 59.117 -3.065 RESID 47 (M): CB 29.601 29.601 32.624 -3.023 RESID 47 (M): H 7.367 7.367 7.877 -0.510 RESID 48 (L): N 117.665 117.665 119.074 -1.409 RESID 48 (L): HA 3.847 3.847 3.781 0.066 RESID 48 (L): C 179.843 179.843 178.724 1.119 RESID 48 (L): CA 57.580 57.580 57.560 0.020 RESID 48 (L): CB 40.953 40.953 41.346 -0.393 RESID 48 (L): H 7.672 7.672 8.384 -0.712 RESID 49 (K): N 119.326 119.326 118.463 0.863 RESID 49 (K): HA 4.127 4.127 3.502 0.625 RESID 49 (K): C 179.684 179.684 178.322 1.362 RESID 49 (K): CA 58.799 58.799 59.023 -0.224 RESID 49 (K): CB 31.453 31.453 31.754 -0.301 RESID 49 (K): H 7.420 7.420 7.577 -0.157 RESID 50 (A): N 122.022 122.022 122.256 -0.234 RESID 50 (A): HA 4.043 4.043 3.415 0.628 RESID 50 (A): C 178.818 178.818 178.501 0.317 RESID 50 (A): CA 55.169 55.169 54.544 0.625 RESID 50 (A): CB 17.300 17.300 17.373 -0.073 RESID 50 (A): H 7.551 7.551 7.656 -0.105 RESID 51 (V): N 118.165 118.165 117.831 0.334 RESID 51 (V): HA 3.442 3.442 3.526 -0.084 RESID 51 (V): C 178.646 178.646 178.006 0.640 RESID 51 (V): CA 67.206 67.206 66.337 0.869 RESID 51 (V): CB 31.453 31.453 30.796 0.657 RESID 51 (V): H 7.226 7.226 7.204 0.022 RESID 52 (D): N 122.298 122.298 120.349 1.949 RESID 52 (D): HA 4.371 4.371 4.296 0.075 RESID 52 (D): C 177.898 177.898 179.012 -1.114 RESID 52 (D): CA 57.571 57.571 57.016 0.555 RESID 52 (D): CB 40.386 40.386 40.175 0.211 RESID 52 (D): H 8.232 8.232 7.251 0.981 RESID 53 (F): N 121.541 121.541 119.965 1.576 RESID 53 (F): HA 4.321 4.321 4.343 -0.022 RESID 53 (F): C 177.224 177.224 178.099 -0.875 RESID 53 (F): CA 61.080 61.080 59.050 2.030 RESID 53 (F): CB 39.700 39.700 37.918 1.782 RESID 53 (F): H 8.240 8.240 7.798 0.442 RESID 54 (F): N 115.925 115.925 116.907 -0.982 RESID 54 (F): HA 3.655 3.655 4.194 -0.539 RESID 54 (F): C 178.269 178.269 177.208 1.061 RESID 54 (F): CA 64.200 64.200 59.979 4.221 RESID 54 (F): CB 38.578 38.578 37.997 0.581 RESID 54 (F): H 7.755 7.755 7.685 0.070 RESID 55 (K): N 120.251 120.251 117.750 2.501 RESID 55 (K): HA 4.426 4.426 4.021 0.405 RESID 55 (K): C 181.484 181.484 178.502 2.982 RESID 55 (K): CA 59.629 59.629 58.951 0.678 RESID 55 (K): CB 31.739 31.739 32.367 -0.628 RESID 55 (K): H 8.213 8.213 7.446 0.767 RESID 56 (E): N 120.146 120.146 117.555 2.591 RESID 56 (E): HA 3.993 3.993 4.160 -0.167 RESID 56 (E): C 178.085 178.085 177.528 0.557 RESID 56 (E): CA 58.788 58.788 58.470 0.318 RESID 56 (E): CB 28.596 28.596 30.234 -1.638 RESID 56 (E): H 7.850 7.850 7.724 0.126 RESID 57 (K): N 115.940 115.940 119.047 -3.107 RESID 57 (K): HA 4.103 4.103 4.493 -0.390 RESID 57 (K): C 176.225 176.225 176.529 -0.304 RESID 57 (K): CA 54.572 54.572 55.142 -0.570 RESID 57 (K): CB 32.036 32.036 33.800 -1.764 RESID 57 (K): H 7.019 7.019 7.798 -0.779 RESID 58 (G): N 106.593 106.593 110.288 -3.695 RESID 58 (G): C 174.350 174.350 174.868 -0.518 RESID 58 (G): CA 45.500 45.500 45.367 0.133 RESID 58 (G): H 7.883 7.883 8.492 -0.609 RESID 59 (H): N 117.962 117.962 117.939 0.023 RESID 59 (H): HA 4.867 4.867 4.041 0.826 RESID 59 (H): C 173.271 173.271 175.497 -2.226 RESID 59 (H): CA 54.778 54.778 57.157 -2.380 RESID 59 (H): CB 31.685 31.685 29.643 2.042 RESID 59 (H): H 8.218 8.218 7.798 0.420 RESID 60 (T): N 119.624 119.624 112.395 7.229 RESID 60 (T): HA 4.430 4.430 3.910 0.520 RESID 60 (T): C 171.430 171.430 174.260 -2.830 RESID 60 (T): CA 63.480 63.480 62.748 0.732 RESID 60 (T): CB 69.761 69.761 69.492 0.269 RESID 60 (T): H 8.780 8.780 7.656 1.124 RESID 61 (A): N 126.706 126.706 130.458 -3.752 RESID 61 (A): HA 5.246 5.246 4.276 0.970 RESID 61 (A): C 174.753 174.753 176.895 -2.142 RESID 61 (A): CA 49.772 49.772 53.934 -4.162 RESID 61 (A): CB 22.889 22.889 20.167 2.722 RESID 61 (A): H 7.795 7.795 8.959 -1.164 RESID 62 (Y): N 117.859 117.859 115.591 2.268 RESID 62 (Y): C 173.431 173.431 173.025 0.406 RESID 62 (Y): CA 56.647 56.647 57.312 -0.665 RESID 62 (Y): CB 40.549 40.549 42.140 -1.591 RESID 62 (Y): H 8.711 8.711 7.872 0.839 RESID 63 (L): N 125.044 125.044 125.158 -0.114 RESID 63 (L): HA 5.411 5.411 4.613 0.798 RESID 63 (L): C 175.319 175.319 173.858 1.461 RESID 63 (L): CA 53.230 53.230 53.047 0.183 RESID 63 (L): CB 45.701 45.701 45.186 0.515 RESID 63 (L): H 8.746 8.746 7.572 1.174 RESID 64 (D): N 125.463 125.463 123.366 2.097 RESID 64 (D): HA 5.199 5.199 4.975 0.224 RESID 64 (D): C 174.512 174.512 174.644 -0.132 RESID 64 (D): CA 52.700 52.700 51.947 0.753 RESID 64 (D): CB 43.954 43.954 45.303 -1.349 RESID 64 (D): H 9.293 9.293 8.754 0.539 RESID 65 (E): N 120.711 120.711 120.057 0.654 RESID 65 (E): HA 5.067 5.067 4.379 0.688 RESID 65 (E): C 175.652 175.652 176.433 -0.781 RESID 65 (E): CA 55.643 55.643 56.556 -0.913 RESID 65 (E): CB 30.455 30.455 31.198 -0.743 RESID 65 (E): H 8.715 8.715 8.584 0.131 RESID 66 (V): N 122.936 122.936 117.735 5.201 RESID 66 (V): HA 4.430 4.430 4.349 0.081 RESID 66 (V): C 175.065 175.065 176.105 -1.040 RESID 66 (V): CA 60.991 60.991 61.430 -0.439 RESID 66 (V): CB 34.280 34.280 32.732 1.548 RESID 66 (V): H 9.156 9.156 8.611 0.545 RESID 67 (R): N 126.104 126.104 124.946 1.158 RESID 67 (R): HA 4.541 4.541 4.561 -0.020 RESID 67 (R): C 176.708 176.708 175.630 1.078 RESID 67 (R): CA 56.080 56.080 55.541 0.539 RESID 67 (R): CB 30.908 30.908 28.939 1.969 RESID 67 (R): H 8.734 8.734 8.676 0.058 RESID 68 (V): N 120.707 120.707 117.022 3.685 RESID 68 (V): HA 4.152 4.152 4.618 -0.466 RESID 68 (V): C 175.931 175.931 176.125 -0.194 RESID 68 (V): CA 62.776 62.776 60.765 2.011 RESID 68 (V): CB 32.489 32.489 31.078 1.411 RESID 68 (V): H 8.384 8.384 7.885 0.499 RESID 69 (S): N 116.156 116.156 119.315 -3.159 RESID 69 (S): HA 4.693 4.693 4.235 0.458 RESID 69 (S): C 174.544 174.544 176.627 -2.083 RESID 69 (S): CA 57.754 57.754 61.803 -4.049 RESID 69 (S): CB 64.831 64.831 62.463 2.368 RESID 69 (S): H 8.067 8.067 7.931 0.136 RESID 70 (T): N 110.753 110.753 116.399 -5.646 RESID 70 (T): HA 4.152 4.152 4.220 -0.068 RESID 70 (T): C 174.865 174.865 175.371 -0.506 RESID 70 (T): CA 63.831 63.831 65.160 -1.329 RESID 70 (T): CB 68.956 68.956 68.467 0.489 RESID 70 (T): H 8.095 8.095 8.113 -0.018 RESID 71 (D): N 121.817 121.817 120.619 1.198 RESID 71 (D): HA 4.590 4.590 4.588 0.002 RESID 71 (D): C 176.746 176.746 176.729 0.017 RESID 71 (D): CA 54.264 54.264 56.039 -1.775 RESID 71 (D): CB 41.425 41.425 40.909 0.516 RESID 71 (D): H 8.076 8.076 8.323 -0.247 RESID 72 (E): N 123.635 123.635 115.553 8.082 RESID 72 (E): HA 3.993 3.993 4.568 -0.575 RESID 72 (E): C 176.971 176.971 175.164 1.807 RESID 72 (E): CA 58.219 58.219 56.025 2.194 RESID 72 (E): CB 29.702 29.702 31.683 -1.982 RESID 72 (E): H 8.514 8.514 8.003 0.511 RESID 73 (K): N 117.857 117.857 117.879 -0.022 RESID 73 (K): HA 4.643 4.643 3.946 0.697 RESID 73 (K): C 176.508 176.508 175.591 0.917 RESID 73 (K): CA 57.080 57.080 57.758 -0.678 RESID 73 (K): CB 32.203 32.203 30.847 1.356 RESID 73 (K): H 8.423 8.423 8.287 0.136 RESID 74 (D): N 120.580 120.580 117.166 3.414 RESID 74 (D): HA 4.758 4.758 4.656 0.102 RESID 74 (D): C 174.059 174.059 175.979 -1.920 RESID 74 (D): CA 53.279 53.279 55.393 -2.114 RESID 74 (D): CB 40.578 40.578 42.027 -1.449 RESID 74 (D): H 7.918 7.918 8.468 -0.550 RESID 75 (F): N 118.513 118.513 119.536 -1.023 RESID 75 (F): HA 5.363 5.363 5.715 -0.352 RESID 75 (F): C 173.038 173.038 176.133 -3.095 RESID 75 (F): CA 55.522 55.522 57.469 -1.947 RESID 75 (F): CB 41.714 41.714 40.260 1.454 RESID 75 (F): H 7.397 7.397 8.059 -0.662 RESID 76 (L): N 116.773 116.773 123.183 -6.410 RESID 76 (L): HA 4.643 4.643 4.728 -0.085 RESID 76 (L): C 177.553 177.553 176.191 1.362 RESID 76 (L): CA 53.619 53.619 54.559 -0.940 RESID 76 (L): CB 45.701 45.701 43.345 2.356 RESID 76 (L): H 8.774 8.774 9.251 -0.477 RESID 77 (Y): N 118.377 118.377 124.439 -6.062 RESID 77 (Y): HA 5.415 5.415 4.436 0.979 RESID 77 (Y): C 175.479 175.479 173.202 2.277 RESID 77 (Y): CA 58.391 58.391 56.220 2.171 RESID 77 (Y): CB 41.100 41.100 40.154 0.946 RESID 77 (Y): H 8.589 8.589 9.247 -0.658 RESID 78 (E): N 123.875 123.875 129.308 -5.433 RESID 78 (E): HA 4.973 4.973 4.885 0.088 RESID 78 (E): C 174.120 174.120 173.857 0.263 RESID 78 (E): CA 54.378 54.378 54.016 0.362 RESID 78 (E): CB 32.640 32.640 33.815 -1.175 RESID 78 (E): H 9.576 9.576 8.747 0.829 RESID 79 (L): N 128.661 128.661 126.830 1.831 RESID 79 (L): HA 5.289 5.289 4.457 0.832 RESID 79 (L): C 174.219 174.219 175.528 -1.309 RESID 79 (L): CA 53.149 53.149 54.069 -0.920 RESID 79 (L): CB 46.630 46.630 43.353 3.277 RESID 79 (L): H 9.139 9.139 8.665 0.473 RESID 80 (H): N 124.886 124.886 122.817 2.069 RESID 80 (H): HA 5.430 5.430 4.929 0.501 RESID 80 (H): C 173.346 173.346 175.511 -2.165 RESID 80 (H): CA 53.149 53.149 53.773 -0.624 RESID 80 (H): CB 30.768 30.768 31.989 -1.221 RESID 80 (H): H 8.897 8.897 9.146 -0.248 RESID 81 (I): N 125.173 125.173 124.787 0.386 RESID 81 (I): HA 4.290 4.290 3.862 0.428 RESID 81 (I): C 174.600 174.600 174.136 0.464 RESID 81 (I): CA 60.500 60.500 61.911 -1.411 RESID 81 (I): CB 39.700 39.700 37.116 2.584 RESID 81 (I): H 8.909 8.909 8.259 0.650 N HA C CA CB H RESID 3 (M): 1.625 -0.386 -0.911 1.124 0.176 -0.719 RESID 4 (K): 5.972 0.923 1.242 -2.495 4.698 -0.243 RESID 5 (L): 10.792 -0.857 0.764 0.062 -0.122 0.727 RESID 6 (V): 1.465 0.054 3.371 2.359 -0.613 0.515 RESID 7 (L): -6.185 -0.757 ----- 10.303 -11.330 0.869 RESID 8 (A): ----- ----- -0.219 -0.632 0.948 ----- RESID 9 (K): -3.567 0.056 -2.178 -2.237 0.131 0.035 RESID 10 (N): 0.311 0.095 -2.189 -2.235 0.898 -0.398 RESID 11 (T): -2.926 0.166 -0.589 -3.334 0.960 -0.361 RESID 12 (R): 3.627 -0.139 0.684 0.895 -0.501 0.301 RESID 13 (K): 1.927 -0.170 0.256 -0.420 2.262 -0.047 RESID 14 (S): 0.032 -0.028 -0.747 -0.143 -0.235 -0.375 RESID 15 (D): 1.260 -0.060 -0.811 0.526 1.007 -0.121 RESID 16 (A): 0.886 0.287 -1.997 -2.143 0.373 0.013 RESID 17 (K): 1.169 0.288 -3.578 -2.616 2.205 -0.022 RESID 18 (S): 1.443 1.079 -2.819 -2.989 2.055 -0.010 RESID 19 (V): -3.943 -0.183 -3.502 -6.042 5.004 1.342 RESID 20 (E): 0.565 0.593 -0.289 -4.768 1.724 0.438 RESID 21 (L): 3.306 -0.597 -0.494 0.666 -3.108 0.785 RESID 22 (E): -3.893 -0.014 0.191 0.412 -0.552 1.123 RESID 23 (D): -2.059 0.131 0.124 0.310 0.002 -1.364 RESID 24 (L): -1.114 -0.003 0.248 -0.741 -0.152 -0.889 RESID 25 (Y): -0.573 1.080 0.078 1.851 -0.233 0.877 RESID 26 (H): -0.302 0.049 -1.272 -0.239 -2.127 -0.456 RESID 27 (E): -0.148 0.294 0.409 1.308 -0.156 -0.595 RESID 28 (F): -1.015 0.648 0.430 -0.616 0.185 0.126 RESID 29 (S): 0.333 0.230 -0.530 1.217 0.225 0.530 RESID 30 (E): -2.914 0.046 0.800 -0.205 -0.778 0.748 RESID 31 (D): -0.654 0.016 2.199 0.914 -3.207 -0.565 RESID 32 (K): -5.999 -0.609 -0.036 0.681 -5.073 -1.101 RESID 33 (R): -2.173 -0.488 0.251 1.087 -2.767 -1.466 RESID 34 (S): 0.838 0.893 -0.005 1.426 -0.602 0.009 RESID 35 (I): -0.437 0.249 -0.204 -0.278 -1.543 -1.747 RESID 36 (F): -1.201 -1.049 -1.956 -0.660 3.380 -0.697 RESID 37 (Y): -6.933 0.340 1.444 0.059 -0.548 -1.165 RESID 38 (F): -10.814 0.675 1.756 1.903 3.257 0.602 RESID 39 (A): -6.961 -0.425 2.729 1.596 -3.664 -1.038 RESID 40 (P): ----- ----- -1.822 1.230 -1.702 ----- RESID 41 (T): -12.054 0.461 1.379 -3.808 -0.337 -1.512 RESID 42 (N): 1.701 -0.111 -2.688 -0.818 3.421 -1.038 RESID 43 (A): 4.626 0.245 1.623 -1.454 -0.756 1.285 RESID 44 (H): 13.559 -0.433 0.740 3.191 0.467 1.209 RESID 45 (K): -5.394 -0.179 0.323 -0.330 -0.388 0.503 RESID 46 (D): 2.528 -0.014 -0.414 -0.097 -0.289 -1.817 RESID 47 (M): -2.091 -0.158 1.598 -3.065 -3.023 -0.510 RESID 48 (L): -1.409 0.066 1.119 0.020 -0.393 -0.712 RESID 49 (K): 0.863 0.625 1.362 -0.224 -0.301 -0.157 RESID 50 (A): -0.234 0.628 0.317 0.625 -0.073 -0.105 RESID 51 (V): 0.334 -0.084 0.640 0.869 0.657 0.022 RESID 52 (D): 1.949 0.075 -1.114 0.555 0.211 0.981 RESID 53 (F): 1.576 -0.022 -0.875 2.030 1.782 0.442 RESID 54 (F): -0.982 -0.539 1.061 4.221 0.581 0.070 RESID 55 (K): 2.501 0.405 2.982 0.678 -0.628 0.767 RESID 56 (E): 2.591 -0.167 0.557 0.318 -1.638 0.126 RESID 57 (K): -3.107 -0.390 -0.304 -0.570 -1.764 -0.779 RESID 58 (G): -3.695 ----- -0.518 0.133 ----- -0.609 RESID 59 (H): 0.023 0.826 -2.226 -2.380 2.042 0.420 RESID 60 (T): 7.229 0.520 -2.830 0.732 0.269 1.124 RESID 61 (A): -3.752 0.970 -2.142 -4.162 2.722 -1.164 RESID 62 (Y): 2.268 ----- 0.406 -0.665 -1.591 0.839 RESID 63 (L): -0.114 0.798 1.461 0.183 0.515 1.174 RESID 64 (D): 2.097 0.224 -0.132 0.753 -1.349 0.539 RESID 65 (E): 0.654 0.688 -0.781 -0.913 -0.743 0.131 RESID 66 (V): 5.201 0.081 -1.040 -0.439 1.548 0.545 RESID 67 (R): 1.158 -0.020 1.078 0.539 1.969 0.058 RESID 68 (V): 3.685 -0.466 -0.194 2.011 1.411 0.499 RESID 69 (S): -3.159 0.458 -2.083 -4.049 2.368 0.136 RESID 70 (T): -5.646 -0.068 -0.506 -1.329 0.489 -0.018 RESID 71 (D): 1.198 0.002 0.017 -1.775 0.516 -0.247 RESID 72 (E): 8.082 -0.575 1.807 2.194 -1.982 0.511 RESID 73 (K): -0.022 0.697 0.917 -0.678 1.356 0.136 RESID 74 (D): 3.414 0.102 -1.920 -2.114 -1.449 -0.550 RESID 75 (F): -1.023 -0.352 -3.095 -1.947 1.454 -0.662 RESID 76 (L): -6.410 -0.085 1.362 -0.940 2.356 -0.477 RESID 77 (Y): -6.062 0.979 2.277 2.171 0.946 -0.658 RESID 78 (E): -5.433 0.088 0.263 0.362 -1.175 0.829 RESID 79 (L): 1.831 0.832 -1.309 -0.920 3.277 0.473 RESID 80 (H): 2.069 0.501 -2.165 -0.624 -1.221 -0.248 RESID 81 (I): 0.386 0.428 0.464 -1.411 2.584 0.650 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 78 Average Difference: 0.224 +/- 4.178 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 78 Average Difference: -0.119 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 1.516 ppm Count: 79 Average Difference: 0.159 +/- 1.518 ppm DATA CS_STAT_INFO CA RMS: 2.178 ppm Count: 80 Average Difference: 0.216 +/- 2.181 ppm DATA CS_STAT_INFO CB RMS: 2.268 ppm Count: 79 Average Difference: -0.018 +/- 2.282 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 78 Average Difference: 0.021 +/- 0.756 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 127.155 -6.725 RESID 2 (H): HA 4.735 4.735 4.848 -0.113 RESID 2 (H): C 173.884 173.884 174.946 -1.062 RESID 2 (H): CA 55.052 55.052 56.163 -1.111 RESID 2 (H): CB 28.666 28.666 30.253 -1.587 RESID 2 (H): H 8.678 8.678 8.734 -0.056 RESID 3 (M): N 122.377 122.377 124.968 -2.591 RESID 3 (M): HA 4.207 4.207 4.772 -0.565 RESID 3 (M): C 174.584 174.584 176.424 -1.840 RESID 3 (M): CA 56.550 56.550 54.374 2.176 RESID 3 (M): CB 33.426 33.426 32.894 0.532 RESID 3 (M): H 8.240 8.240 8.474 -0.234 RESID 4 (K): N 123.568 123.568 119.692 3.876 RESID 4 (K): HA 4.839 4.839 4.070 0.769 RESID 4 (K): C 175.906 175.906 176.165 -0.259 RESID 4 (K): CA 54.800 54.800 57.467 -2.667 RESID 4 (K): CB 34.900 34.900 32.660 2.240 RESID 4 (K): H 8.351 8.351 7.136 1.215 RESID 5 (L): N 123.568 123.568 118.088 5.480 RESID 5 (L): HA 4.839 4.839 5.249 -0.410 RESID 5 (L): C 175.900 175.900 177.454 -1.554 RESID 5 (L): CA 53.350 53.350 54.647 -1.297 RESID 5 (L): CB 45.900 45.900 43.682 2.218 RESID 5 (L): H 8.281 8.281 7.803 0.478 RESID 6 (V): N 121.564 121.564 118.347 3.217 RESID 6 (V): HA 4.426 4.426 4.524 -0.098 RESID 6 (V): C 178.200 178.200 174.525 3.675 RESID 6 (V): CA 63.200 63.200 60.763 2.437 RESID 6 (V): CB 33.200 33.200 35.865 -2.665 RESID 6 (V): H 9.276 9.276 8.988 0.288 RESID 7 (L): N 121.564 121.564 124.100 -2.536 RESID 7 (L): HA 4.426 4.426 5.089 -0.663 RESID 7 (L): CA 63.200 63.200 53.180 10.020 RESID 7 (L): CB 33.200 33.200 45.006 -11.806 RESID 7 (L): H 9.276 9.276 8.600 0.676 RESID 8 (A): C 177.040 177.040 178.011 -0.971 RESID 8 (A): CA 51.701 51.701 52.019 -0.318 RESID 8 (A): CB 20.864 20.864 20.004 0.860 RESID 9 (K): N 119.845 119.845 121.786 -1.941 RESID 9 (K): HA 4.128 4.128 3.995 0.133 RESID 9 (K): C 176.075 176.075 178.669 -2.594 RESID 9 (K): CA 56.761 56.761 59.495 -2.734 RESID 9 (K): CB 32.919 32.919 32.470 0.449 RESID 9 (K): H 8.545 8.545 8.869 -0.324 RESID 10 (N): N 119.279 119.279 117.210 2.069 RESID 10 (N): HA 4.645 4.645 4.502 0.143 RESID 10 (N): C 175.443 175.443 177.554 -2.111 RESID 10 (N): CA 53.657 53.657 55.944 -2.287 RESID 10 (N): CB 38.777 38.777 37.990 0.787 RESID 10 (N): H 8.592 8.592 9.197 -0.605 RESID 11 (T): N 111.876 111.876 109.317 2.559 RESID 11 (T): HA 4.311 4.311 4.394 -0.083 RESID 11 (T): C 174.666 174.666 175.696 -1.030 RESID 11 (T): CA 62.044 62.044 63.423 -1.379 RESID 11 (T): CB 69.895 69.895 69.354 0.541 RESID 11 (T): H 8.058 8.058 8.205 -0.147 RESID 12 (R): N 121.152 121.152 121.563 -0.411 RESID 12 (R): HA 4.262 4.262 4.420 -0.158 RESID 12 (R): C 176.714 176.714 176.640 0.074 RESID 12 (R): CA 56.822 56.822 55.940 0.882 RESID 12 (R): CB 30.702 30.702 30.661 0.041 RESID 12 (R): H 8.291 8.291 7.985 0.306 RESID 13 (K): N 120.459 120.459 121.327 -0.868 RESID 13 (K): HA 3.896 3.896 4.073 -0.177 RESID 13 (K): C 176.682 176.682 177.248 -0.566 RESID 13 (K): CA 56.978 56.978 57.371 -0.393 RESID 13 (K): CB 32.498 32.498 32.169 0.329 RESID 13 (K): H 8.286 8.286 7.970 0.316 RESID 14 (S): N 114.568 114.568 121.859 -7.291 RESID 14 (S): HA 4.371 4.371 4.415 -0.044 RESID 14 (S): C 173.990 173.990 174.585 -0.595 RESID 14 (S): CA 58.617 58.617 58.730 -0.113 RESID 14 (S): CB 63.933 63.933 64.313 -0.380 RESID 14 (S): H 7.957 7.957 8.741 -0.784 RESID 15 (D): N 121.565 121.565 119.115 2.450 RESID 15 (D): HA 4.601 4.601 4.807 -0.206 RESID 15 (D): C 175.684 175.684 176.481 -0.797 RESID 15 (D): CA 54.149 54.149 53.785 0.364 RESID 15 (D): CB 41.229 41.229 40.856 0.373 RESID 15 (D): H 8.166 8.166 8.350 -0.184 RESID 16 (A): N 124.173 124.173 122.576 1.597 RESID 16 (A): HA 4.371 4.371 4.287 0.084 RESID 16 (A): C 177.184 177.184 178.863 -1.679 RESID 16 (A): CA 52.337 52.337 53.146 -0.809 RESID 16 (A): CB 19.359 19.359 18.654 0.705 RESID 16 (A): H 8.163 8.163 8.388 -0.225 RESID 17 (K): N 121.152 121.152 119.496 1.656 RESID 17 (K): HA 4.426 4.426 4.132 0.294 RESID 17 (K): C 175.488 175.488 178.006 -2.518 RESID 17 (K): CA 56.205 56.205 59.070 -2.865 RESID 17 (K): CB 34.296 34.296 32.453 1.843 RESID 17 (K): H 8.363 8.363 8.231 0.132 RESID 18 (S): N 116.448 116.448 111.967 4.481 RESID 18 (S): HA 5.355 5.355 4.717 0.638 RESID 18 (S): C 173.887 173.887 175.538 -1.651 RESID 18 (S): CA 57.248 57.248 57.828 -0.580 RESID 18 (S): CB 64.962 64.962 64.399 0.563 RESID 18 (S): H 8.206 8.206 8.015 0.191 RESID 19 (V): N 117.867 117.867 123.368 -5.501 RESID 19 (V): HA 3.620 3.620 3.713 -0.093 RESID 19 (V): C 174.169 174.169 177.254 -3.085 RESID 19 (V): CA 59.546 59.546 66.772 -7.226 RESID 19 (V): CB 35.902 35.902 31.916 3.986 RESID 19 (V): H 9.086 9.086 7.346 1.740 RESID 20 (E): N 120.843 120.843 119.636 1.207 RESID 20 (E): HA 4.868 4.868 4.232 0.636 RESID 20 (E): C 178.747 178.747 178.633 0.114 RESID 20 (E): CA 54.552 54.552 59.460 -4.908 RESID 20 (E): CB 31.099 31.099 29.168 1.931 RESID 20 (E): H 8.841 8.841 8.720 0.121 RESID 21 (L): N 122.653 122.653 119.500 3.153 RESID 21 (L): HA 3.443 3.443 4.016 -0.573 RESID 21 (L): C 178.799 178.799 179.287 -0.488 RESID 21 (L): CA 58.707 58.707 58.100 0.607 RESID 21 (L): CB 38.571 38.571 41.685 -3.114 RESID 21 (L): H 8.744 8.744 7.666 1.078 RESID 22 (E): N 115.392 115.392 119.103 -3.711 RESID 22 (E): HA 3.989 3.989 3.742 0.247 RESID 22 (E): C 179.328 179.328 178.793 0.535 RESID 22 (E): CA 60.080 60.080 59.456 0.624 RESID 22 (E): CB 28.834 28.834 29.252 -0.418 RESID 22 (E): H 8.744 8.744 7.581 1.163 RESID 23 (D): N 118.597 118.597 120.633 -2.036 RESID 23 (D): HA 4.611 4.611 4.542 0.069 RESID 23 (D): C 179.139 179.139 178.978 0.161 RESID 23 (D): CA 57.519 57.519 57.093 0.426 RESID 23 (D): CB 40.442 40.442 40.559 -0.117 RESID 23 (D): H 7.098 7.098 8.399 -1.301 RESID 24 (L): N 119.869 119.869 121.121 -1.252 RESID 24 (L): HA 3.934 3.934 3.752 0.182 RESID 24 (L): C 179.045 179.045 178.933 0.112 RESID 24 (L): CA 57.549 57.549 58.315 -0.766 RESID 24 (L): CB 41.550 41.550 41.830 -0.280 RESID 24 (L): H 7.576 7.576 8.596 -1.020 RESID 25 (Y): N 118.100 118.100 118.891 -0.791 RESID 25 (Y): HA 4.367 4.367 3.518 0.849 RESID 25 (Y): C 177.945 177.945 177.738 0.207 RESID 25 (Y): CA 62.606 62.606 61.324 1.282 RESID 25 (Y): CB 37.948 37.948 38.443 -0.495 RESID 25 (Y): H 8.320 8.320 7.417 0.903 RESID 26 (H): N 119.440 119.440 118.500 0.940 RESID 26 (H): HA 4.371 4.371 4.435 -0.064 RESID 26 (H): C 176.559 176.559 178.151 -1.592 RESID 26 (H): CA 59.519 59.519 58.572 0.947 RESID 26 (H): CB 28.128 28.128 30.310 -2.182 RESID 26 (H): H 8.383 8.383 8.497 -0.114 RESID 27 (E): N 119.915 119.915 120.334 -0.419 RESID 27 (E): HA 4.258 4.258 4.072 0.186 RESID 27 (E): C 179.163 179.163 178.591 0.572 RESID 27 (E): CA 60.075 60.075 59.399 0.676 RESID 27 (E): CB 29.535 29.535 29.733 -0.198 RESID 27 (E): H 8.288 8.288 9.007 -0.719 RESID 28 (F): N 120.500 120.500 119.491 1.009 RESID 28 (F): HA 4.972 4.972 4.237 0.735 RESID 28 (F): C 177.386 177.386 176.652 0.734 RESID 28 (F): CA 60.401 60.401 60.907 -0.506 RESID 28 (F): CB 39.568 39.568 39.416 0.152 RESID 28 (F): H 8.568 8.568 7.772 0.796 RESID 29 (S): N 114.306 114.306 114.205 0.101 RESID 29 (S): HA 4.288 4.288 4.153 0.135 RESID 29 (S): C 175.656 175.656 176.103 -0.447 RESID 29 (S): CA 61.058 61.058 60.257 0.801 RESID 29 (S): CB 63.555 63.555 63.595 -0.040 RESID 29 (S): H 8.479 8.479 8.109 0.370 RESID 30 (E): N 118.322 118.322 120.393 -2.071 RESID 30 (E): HA 4.092 4.092 4.240 -0.148 RESID 30 (E): C 177.312 177.312 176.513 0.799 RESID 30 (E): CA 57.580 57.580 57.777 -0.197 RESID 30 (E): CB 29.577 29.577 30.622 -1.045 RESID 30 (E): H 8.428 8.428 7.992 0.436 RESID 31 (D): N 115.630 115.630 117.798 -2.168 RESID 31 (D): HA 4.810 4.810 4.854 -0.044 RESID 31 (D): C 175.723 175.723 173.814 1.909 RESID 31 (D): CA 53.974 53.974 52.720 1.254 RESID 31 (D): CB 40.818 40.818 43.828 -3.010 RESID 31 (D): H 7.303 7.303 7.897 -0.594 RESID 32 (K): N 114.357 114.357 120.844 -6.487 RESID 32 (K): HA 3.827 3.827 4.509 -0.682 RESID 32 (K): C 175.716 175.716 175.929 -0.213 RESID 32 (K): CA 56.162 56.162 55.405 0.757 RESID 32 (K): CB 28.381 28.381 33.931 -5.550 RESID 32 (K): H 7.148 7.148 8.236 -1.088 RESID 33 (R): N 120.929 120.929 125.024 -4.095 RESID 33 (R): HA 4.201 4.201 4.603 -0.402 RESID 33 (R): C 173.982 173.982 173.794 0.188 RESID 33 (R): CA 56.194 56.194 54.984 1.210 RESID 33 (R): CB 30.642 30.642 34.261 -3.619 RESID 33 (R): H 7.388 7.388 8.979 -1.591 RESID 34 (S): N 115.867 115.867 114.969 0.898 RESID 34 (S): HA 5.355 5.355 4.695 0.660 RESID 34 (S): C 172.754 172.754 172.182 0.572 RESID 34 (S): CA 58.236 58.236 56.897 1.339 RESID 34 (S): CB 65.212 65.212 65.895 -0.683 RESID 34 (S): H 8.173 8.173 8.383 -0.210 RESID 35 (I): N 119.621 119.621 117.891 1.730 RESID 35 (I): HA 4.863 4.863 4.899 -0.036 RESID 35 (I): C 174.069 174.069 173.959 0.110 RESID 35 (I): CA 59.956 59.956 58.645 1.311 RESID 35 (I): CB 40.655 40.655 42.747 -2.092 RESID 35 (I): H 6.779 6.779 8.296 -1.517 RESID 36 (F): N 124.305 124.305 122.196 2.109 RESID 36 (F): HA 4.453 4.453 5.404 -0.951 RESID 36 (F): C 173.204 173.204 174.698 -1.494 RESID 36 (F): CA 56.416 56.416 56.605 -0.189 RESID 36 (F): CB 44.817 44.817 42.879 1.938 RESID 36 (F): H 8.411 8.411 9.191 -0.780 RESID 37 (Y): N 118.743 118.743 126.781 -8.038 RESID 37 (Y): HA 5.570 5.570 5.177 0.393 RESID 37 (Y): C 175.455 175.455 173.948 1.507 RESID 37 (Y): CA 56.518 56.518 56.181 0.337 RESID 37 (Y): CB 40.991 40.991 40.501 0.490 RESID 37 (Y): H 8.353 8.353 9.554 -1.201 RESID 38 (F): N 119.236 119.236 130.425 -11.189 RESID 38 (F): HA 5.160 5.160 3.934 1.226 RESID 38 (F): C 174.650 174.650 172.625 2.025 RESID 38 (F): CA 56.842 56.842 56.240 0.602 RESID 38 (F): CB 42.619 42.619 38.238 4.381 RESID 38 (F): H 9.756 9.756 8.753 1.003 RESID 39 (A): N 122.516 122.516 128.914 -6.398 RESID 39 (A): HA 4.540 4.540 4.423 0.117 RESID 39 (A): C 177.042 177.042 174.512 2.530 RESID 39 (A): CA 50.843 50.843 48.581 2.261 RESID 39 (A): CB 18.578 18.578 21.833 -3.255 RESID 39 (A): H 7.738 7.738 8.358 -0.620 RESID 40 (P): C 175.411 175.411 176.772 -1.361 RESID 40 (P): CA 64.288 64.288 62.385 1.903 RESID 40 (P): CB 31.104 31.104 32.492 -1.387 RESID 41 (T): N 105.878 105.878 116.377 -10.499 RESID 41 (T): HA 4.190 4.190 3.895 0.295 RESID 41 (T): C 176.400 176.400 175.268 1.132 RESID 41 (T): CA 61.937 61.937 64.827 -2.890 RESID 41 (T): CB 68.331 68.331 68.815 -0.484 RESID 41 (T): H 6.715 6.715 8.311 -1.596 RESID 42 (N): N 118.863 118.863 118.517 0.346 RESID 42 (N): HA 4.535 4.535 4.384 0.151 RESID 42 (N): C 173.764 173.764 175.455 -1.691 RESID 42 (N): CA 54.176 54.176 55.569 -1.393 RESID 42 (N): CB 41.715 41.715 37.578 4.136 RESID 42 (N): H 7.153 7.153 8.435 -1.282 RESID 43 (A): N 126.174 126.174 118.771 7.403 RESID 43 (A): HA 4.425 4.425 4.335 0.090 RESID 43 (A): C 179.308 179.308 176.528 2.780 RESID 43 (A): CA 51.982 51.982 51.593 0.389 RESID 43 (A): CB 18.294 18.294 19.671 -1.377 RESID 43 (A): H 9.465 9.465 7.645 1.820 RESID 44 (H): N 126.251 126.251 115.982 10.269 RESID 44 (H): HA 3.827 3.827 4.325 -0.498 RESID 44 (H): C 177.407 177.407 174.462 2.945 RESID 44 (H): CA 61.025 61.025 57.136 3.889 RESID 44 (H): CB 28.630 28.630 26.822 1.808 RESID 44 (H): H 9.407 9.407 7.710 1.697 RESID 45 (K): N 114.990 114.990 118.747 -3.757 RESID 45 (K): HA 3.883 3.883 4.388 -0.505 RESID 45 (K): C 178.284 178.284 177.065 1.219 RESID 45 (K): CA 59.249 59.249 57.943 1.306 RESID 45 (K): CB 31.834 31.834 33.645 -1.811 RESID 45 (K): H 8.960 8.960 8.010 0.950 RESID 46 (D): N 120.411 120.411 120.631 -0.220 RESID 46 (D): HA 4.426 4.426 4.428 -0.002 RESID 46 (D): C 177.773 177.773 178.288 -0.515 RESID 46 (D): CA 57.016 57.016 57.550 -0.534 RESID 46 (D): CB 39.897 39.897 40.258 -0.361 RESID 46 (D): H 6.777 6.777 8.694 -1.917 RESID 47 (M): N 118.178 118.178 116.321 1.857 RESID 47 (M): HA 3.879 3.879 4.455 -0.576 RESID 47 (M): C 179.499 179.499 177.660 1.839 RESID 47 (M): CA 56.052 56.052 59.237 -3.185 RESID 47 (M): CB 29.601 29.601 32.404 -2.803 RESID 47 (M): H 7.367 7.367 8.066 -0.699 RESID 48 (L): N 117.665 117.665 120.374 -2.709 RESID 48 (L): HA 3.847 3.847 3.869 -0.022 RESID 48 (L): C 179.843 179.843 179.007 0.836 RESID 48 (L): CA 57.580 57.580 57.291 0.290 RESID 48 (L): CB 40.953 40.953 41.315 -0.362 RESID 48 (L): H 7.672 7.672 7.588 0.084 RESID 49 (K): N 119.326 119.326 118.557 0.769 RESID 49 (K): HA 4.127 4.127 3.586 0.541 RESID 49 (K): C 179.684 179.684 178.303 1.381 RESID 49 (K): CA 58.799 58.799 58.952 -0.153 RESID 49 (K): CB 31.453 31.453 31.849 -0.396 RESID 49 (K): H 7.420 7.420 7.883 -0.463 RESID 50 (A): N 122.022 122.022 122.384 -0.362 RESID 50 (A): HA 4.043 4.043 3.262 0.781 RESID 50 (A): C 178.818 178.818 178.510 0.308 RESID 50 (A): CA 55.169 55.169 54.518 0.651 RESID 50 (A): CB 17.300 17.300 17.394 -0.094 RESID 50 (A): H 7.551 7.551 7.790 -0.239 RESID 51 (V): N 118.165 118.165 117.848 0.317 RESID 51 (V): HA 3.442 3.442 3.489 -0.047 RESID 51 (V): C 178.646 178.646 177.981 0.665 RESID 51 (V): CA 67.206 67.206 66.304 0.902 RESID 51 (V): CB 31.453 31.453 30.688 0.765 RESID 51 (V): H 7.226 7.226 7.336 -0.110 RESID 52 (D): N 122.298 122.298 120.325 1.973 RESID 52 (D): HA 4.371 4.371 4.294 0.077 RESID 52 (D): C 177.898 177.898 179.055 -1.157 RESID 52 (D): CA 57.571 57.571 57.045 0.526 RESID 52 (D): CB 40.386 40.386 40.139 0.247 RESID 52 (D): H 8.232 8.232 7.206 1.026 RESID 53 (F): N 121.541 121.541 119.728 1.813 RESID 53 (F): HA 4.321 4.321 4.321 0.000 RESID 53 (F): C 177.224 177.224 178.181 -0.957 RESID 53 (F): CA 61.080 61.080 58.376 2.704 RESID 53 (F): CB 39.700 39.700 37.618 2.082 RESID 53 (F): H 8.240 8.240 7.389 0.851 RESID 54 (F): N 115.925 115.925 116.974 -1.049 RESID 54 (F): HA 3.655 3.655 4.110 -0.455 RESID 54 (F): C 178.269 178.269 177.695 0.574 RESID 54 (F): CA 64.200 64.200 59.679 4.521 RESID 54 (F): CB 38.578 38.578 37.744 0.834 RESID 54 (F): H 7.755 7.755 7.911 -0.156 RESID 55 (K): N 120.251 120.251 118.241 2.010 RESID 55 (K): HA 4.426 4.426 4.077 0.349 RESID 55 (K): C 181.484 181.484 178.223 3.261 RESID 55 (K): CA 59.629 59.629 58.752 0.877 RESID 55 (K): CB 31.739 31.739 32.361 -0.622 RESID 55 (K): H 8.213 8.213 7.443 0.770 RESID 56 (E): N 120.146 120.146 117.382 2.764 RESID 56 (E): HA 3.993 3.993 4.091 -0.098 RESID 56 (E): C 178.085 178.085 177.405 0.680 RESID 56 (E): CA 58.788 58.788 58.340 0.448 RESID 56 (E): CB 28.596 28.596 29.957 -1.361 RESID 56 (E): H 7.850 7.850 7.791 0.059 RESID 57 (K): N 115.940 115.940 118.983 -3.043 RESID 57 (K): HA 4.103 4.103 4.242 -0.140 RESID 57 (K): C 176.225 176.225 176.657 -0.432 RESID 57 (K): CA 54.572 54.572 54.817 -0.245 RESID 57 (K): CB 32.036 32.036 33.226 -1.190 RESID 57 (K): H 7.019 7.019 7.505 -0.486 RESID 58 (G): N 106.593 106.593 107.948 -1.355 RESID 58 (G): C 174.350 174.350 175.009 -0.659 RESID 58 (G): CA 45.500 45.500 45.566 -0.066 RESID 58 (G): H 7.883 7.883 8.491 -0.608 RESID 59 (H): N 117.962 117.962 117.019 0.943 RESID 59 (H): HA 4.867 4.867 3.967 0.900 RESID 59 (H): C 173.271 173.271 175.013 -1.742 RESID 59 (H): CA 54.778 54.778 56.772 -1.994 RESID 59 (H): CB 31.685 31.685 29.904 1.781 RESID 59 (H): H 8.218 8.218 7.974 0.244 RESID 60 (T): N 119.624 119.624 110.888 8.736 RESID 60 (T): HA 4.430 4.430 4.251 0.179 RESID 60 (T): C 171.430 171.430 174.543 -3.113 RESID 60 (T): CA 63.480 63.480 60.131 3.349 RESID 60 (T): CB 69.761 69.761 70.174 -0.413 RESID 60 (T): H 8.780 8.780 7.526 1.254 RESID 61 (A): N 126.706 126.706 130.325 -3.619 RESID 61 (A): HA 5.246 5.246 4.225 1.021 RESID 61 (A): C 174.753 174.753 176.992 -2.239 RESID 61 (A): CA 49.772 49.772 54.271 -4.499 RESID 61 (A): CB 22.889 22.889 19.703 3.186 RESID 61 (A): H 7.795 7.795 8.694 -0.899 RESID 62 (Y): N 117.859 117.859 115.705 2.154 RESID 62 (Y): C 173.431 173.431 173.271 0.160 RESID 62 (Y): CA 56.647 56.647 57.796 -1.149 RESID 62 (Y): CB 40.549 40.549 41.391 -0.842 RESID 62 (Y): H 8.711 8.711 7.917 0.794 RESID 63 (L): N 125.044 125.044 124.420 0.624 RESID 63 (L): HA 5.411 5.411 4.631 0.780 RESID 63 (L): C 175.319 175.319 174.010 1.309 RESID 63 (L): CA 53.230 53.230 53.332 -0.102 RESID 63 (L): CB 45.701 45.701 45.056 0.645 RESID 63 (L): H 8.746 8.746 7.639 1.107 RESID 64 (D): N 125.463 125.463 123.566 1.897 RESID 64 (D): HA 5.199 5.199 4.817 0.382 RESID 64 (D): C 174.512 174.512 174.827 -0.315 RESID 64 (D): CA 52.700 52.700 52.092 0.609 RESID 64 (D): CB 43.954 43.954 44.670 -0.716 RESID 64 (D): H 9.293 9.293 8.766 0.527 RESID 65 (E): N 120.711 120.711 119.663 1.048 RESID 65 (E): HA 5.067 5.067 4.374 0.693 RESID 65 (E): C 175.652 175.652 176.278 -0.626 RESID 65 (E): CA 55.643 55.643 57.040 -1.397 RESID 65 (E): CB 30.455 30.455 31.085 -0.630 RESID 65 (E): H 8.715 8.715 8.587 0.128 RESID 66 (V): N 122.936 122.936 121.269 1.667 RESID 66 (V): HA 4.430 4.430 4.158 0.272 RESID 66 (V): C 175.065 175.065 175.506 -0.441 RESID 66 (V): CA 60.991 60.991 62.465 -1.474 RESID 66 (V): CB 34.280 34.280 32.798 1.482 RESID 66 (V): H 9.156 9.156 8.524 0.632 RESID 67 (R): N 126.104 126.104 128.640 -2.536 RESID 67 (R): HA 4.541 4.541 4.442 0.099 RESID 67 (R): C 176.708 176.708 175.860 0.848 RESID 67 (R): CA 56.080 56.080 56.514 -0.434 RESID 67 (R): CB 30.908 30.908 29.479 1.429 RESID 67 (R): H 8.734 8.734 8.812 -0.078 RESID 68 (V): N 120.707 120.707 117.761 2.946 RESID 68 (V): HA 4.152 4.152 4.525 -0.373 RESID 68 (V): C 175.931 175.931 176.046 -0.115 RESID 68 (V): CA 62.776 62.776 60.769 2.007 RESID 68 (V): CB 32.489 32.489 30.645 1.845 RESID 68 (V): H 8.384 8.384 7.947 0.437 RESID 69 (S): N 116.156 116.156 118.929 -2.773 RESID 69 (S): HA 4.693 4.693 4.337 0.356 RESID 69 (S): C 174.544 174.544 176.020 -1.476 RESID 69 (S): CA 57.754 57.754 60.905 -3.151 RESID 69 (S): CB 64.831 64.831 62.798 2.033 RESID 69 (S): H 8.067 8.067 8.091 -0.024 RESID 70 (T): N 110.753 110.753 113.482 -2.729 RESID 70 (T): HA 4.152 4.152 4.186 -0.034 RESID 70 (T): C 174.865 174.865 175.001 -0.136 RESID 70 (T): CA 63.831 63.831 63.985 -0.154 RESID 70 (T): CB 68.956 68.956 68.854 0.102 RESID 70 (T): H 8.095 8.095 7.979 0.116 RESID 71 (D): N 121.817 121.817 120.969 0.848 RESID 71 (D): HA 4.590 4.590 4.583 0.007 RESID 71 (D): C 176.746 176.746 177.115 -0.369 RESID 71 (D): CA 54.264 54.264 56.287 -2.023 RESID 71 (D): CB 41.425 41.425 40.782 0.643 RESID 71 (D): H 8.076 8.076 8.340 -0.264 RESID 72 (E): N 123.635 123.635 116.526 7.109 RESID 72 (E): HA 3.993 3.993 4.444 -0.451 RESID 72 (E): C 176.971 176.971 175.634 1.337 RESID 72 (E): CA 58.219 58.219 56.656 1.563 RESID 72 (E): CB 29.702 29.702 32.199 -2.497 RESID 72 (E): H 8.514 8.514 8.206 0.308 RESID 73 (K): N 117.857 117.857 117.902 -0.045 RESID 73 (K): HA 4.643 4.643 3.970 0.673 RESID 73 (K): C 176.508 176.508 176.494 0.014 RESID 73 (K): CA 57.080 57.080 57.747 -0.667 RESID 73 (K): CB 32.203 32.203 31.058 1.145 RESID 73 (K): H 8.423 8.423 7.720 0.703 RESID 74 (D): N 120.580 120.580 116.435 4.145 RESID 74 (D): HA 4.758 4.758 4.349 0.409 RESID 74 (D): C 174.059 174.059 176.001 -1.942 RESID 74 (D): CA 53.279 53.279 57.377 -4.098 RESID 74 (D): CB 40.578 40.578 40.915 -0.337 RESID 74 (D): H 7.918 7.918 8.614 -0.696 RESID 75 (F): N 118.513 118.513 116.985 1.528 RESID 75 (F): HA 5.363 5.363 5.568 -0.205 RESID 75 (F): C 173.038 173.038 175.577 -2.539 RESID 75 (F): CA 55.522 55.522 57.298 -1.776 RESID 75 (F): CB 41.714 41.714 40.291 1.423 RESID 75 (F): H 7.397 7.397 7.914 -0.517 RESID 76 (L): N 116.773 116.773 124.349 -7.576 RESID 76 (L): HA 4.643 4.643 4.607 0.036 RESID 76 (L): C 177.553 177.553 175.529 2.024 RESID 76 (L): CA 53.619 53.619 54.683 -1.064 RESID 76 (L): CB 45.701 45.701 43.359 2.342 RESID 76 (L): H 8.774 8.774 9.027 -0.253 RESID 77 (Y): N 118.377 118.377 123.738 -5.361 RESID 77 (Y): HA 5.415 5.415 4.713 0.702 RESID 77 (Y): C 175.479 175.479 173.003 2.476 RESID 77 (Y): CA 58.391 58.391 56.371 2.020 RESID 77 (Y): CB 41.100 41.100 42.261 -1.161 RESID 77 (Y): H 8.589 8.589 9.296 -0.707 RESID 78 (E): N 123.875 123.875 126.386 -2.511 RESID 78 (E): HA 4.973 4.973 4.724 0.249 RESID 78 (E): C 174.120 174.120 173.556 0.564 RESID 78 (E): CA 54.378 54.378 54.112 0.265 RESID 78 (E): CB 32.640 32.640 34.355 -1.715 RESID 78 (E): H 9.576 9.576 7.954 1.622 RESID 79 (L): N 128.661 128.661 123.134 5.527 RESID 79 (L): HA 5.289 5.289 4.468 0.821 RESID 79 (L): C 174.219 174.219 174.982 -0.763 RESID 79 (L): CA 53.149 53.149 53.940 -0.791 RESID 79 (L): CB 46.630 46.630 45.746 0.884 RESID 79 (L): H 9.139 9.139 8.621 0.518 RESID 80 (H): N 124.886 124.886 121.584 3.302 RESID 80 (H): HA 5.430 5.430 4.987 0.443 RESID 80 (H): C 173.346 173.346 175.653 -2.307 RESID 80 (H): CA 53.149 53.149 54.848 -1.699 RESID 80 (H): CB 30.768 30.768 30.545 0.223 RESID 80 (H): H 8.897 8.897 8.723 0.174 RESID 81 (I): N 125.173 125.173 122.573 2.600 RESID 81 (I): HA 4.290 4.290 3.790 0.500 RESID 81 (I): C 174.600 174.600 176.156 -1.556 RESID 81 (I): CA 60.500 60.500 64.106 -3.606 RESID 81 (I): CB 39.700 39.700 37.745 1.955 RESID 81 (I): H 8.909 8.909 8.985 -0.076 N HA C CA CB H RESID 3 (M): -2.591 -0.565 -1.840 2.176 0.532 -0.234 RESID 4 (K): 3.876 0.769 -0.259 -2.667 2.240 1.215 RESID 5 (L): 5.480 -0.410 -1.554 -1.297 2.218 0.478 RESID 6 (V): 3.217 -0.098 3.675 2.437 -2.665 0.288 RESID 7 (L): -2.536 -0.663 ----- 10.020 -11.806 0.676 RESID 8 (A): ----- ----- -0.971 -0.318 0.860 ----- RESID 9 (K): -1.941 0.133 -2.594 -2.734 0.449 -0.324 RESID 10 (N): 2.069 0.143 -2.111 -2.287 0.787 -0.605 RESID 11 (T): 2.559 -0.083 -1.030 -1.379 0.541 -0.147 RESID 12 (R): -0.411 -0.158 0.074 0.882 0.041 0.306 RESID 13 (K): -0.868 -0.177 -0.566 -0.393 0.329 0.316 RESID 14 (S): -7.291 -0.044 -0.595 -0.113 -0.380 -0.784 RESID 15 (D): 2.450 -0.206 -0.797 0.364 0.373 -0.184 RESID 16 (A): 1.597 0.084 -1.679 -0.809 0.705 -0.225 RESID 17 (K): 1.656 0.294 -2.518 -2.865 1.843 0.132 RESID 18 (S): 4.481 0.638 -1.651 -0.580 0.563 0.191 RESID 19 (V): -5.501 -0.093 -3.085 -7.226 3.986 1.740 RESID 20 (E): 1.207 0.636 0.114 -4.908 1.931 0.121 RESID 21 (L): 3.153 -0.573 -0.488 0.607 -3.114 1.078 RESID 22 (E): -3.711 0.247 0.535 0.624 -0.418 1.163 RESID 23 (D): -2.036 0.069 0.161 0.426 -0.117 -1.301 RESID 24 (L): -1.252 0.182 0.112 -0.766 -0.280 -1.020 RESID 25 (Y): -0.791 0.849 0.207 1.282 -0.495 0.903 RESID 26 (H): 0.940 -0.064 -1.592 0.947 -2.182 -0.114 RESID 27 (E): -0.419 0.186 0.572 0.676 -0.198 -0.719 RESID 28 (F): 1.009 0.735 0.734 -0.506 0.152 0.796 RESID 29 (S): 0.101 0.135 -0.447 0.801 -0.040 0.370 RESID 30 (E): -2.071 -0.148 0.799 -0.197 -1.045 0.436 RESID 31 (D): -2.168 -0.044 1.909 1.254 -3.010 -0.594 RESID 32 (K): -6.487 -0.682 -0.213 0.757 -5.550 -1.088 RESID 33 (R): -4.095 -0.402 0.188 1.210 -3.619 -1.591 RESID 34 (S): 0.898 0.660 0.572 1.339 -0.683 -0.210 RESID 35 (I): 1.730 -0.036 0.110 1.311 -2.092 -1.517 RESID 36 (F): 2.109 -0.951 -1.494 -0.189 1.938 -0.780 RESID 37 (Y): -8.038 0.393 1.507 0.337 0.490 -1.201 RESID 38 (F): -11.189 1.226 2.025 0.602 4.381 1.003 RESID 39 (A): -6.398 0.117 2.530 2.261 -3.255 -0.620 RESID 40 (P): ----- ----- -1.361 1.903 -1.387 ----- RESID 41 (T): -10.499 0.295 1.132 -2.890 -0.484 -1.596 RESID 42 (N): 0.346 0.151 -1.691 -1.393 4.136 -1.282 RESID 43 (A): 7.403 0.090 2.780 0.389 -1.377 1.820 RESID 44 (H): 10.269 -0.498 2.945 3.889 1.808 1.697 RESID 45 (K): -3.757 -0.505 1.219 1.306 -1.811 0.950 RESID 46 (D): -0.220 -0.002 -0.515 -0.534 -0.361 -1.917 RESID 47 (M): 1.857 -0.576 1.839 -3.185 -2.803 -0.699 RESID 48 (L): -2.709 -0.022 0.836 0.290 -0.362 0.084 RESID 49 (K): 0.769 0.541 1.381 -0.153 -0.396 -0.463 RESID 50 (A): -0.362 0.781 0.308 0.651 -0.094 -0.239 RESID 51 (V): 0.317 -0.047 0.665 0.902 0.765 -0.110 RESID 52 (D): 1.973 0.077 -1.157 0.526 0.247 1.026 RESID 53 (F): 1.813 0.000 -0.957 2.704 2.082 0.851 RESID 54 (F): -1.049 -0.455 0.574 4.521 0.834 -0.156 RESID 55 (K): 2.010 0.349 3.261 0.877 -0.622 0.770 RESID 56 (E): 2.764 -0.098 0.680 0.448 -1.361 0.059 RESID 57 (K): -3.043 -0.140 -0.432 -0.245 -1.190 -0.486 RESID 58 (G): -1.355 ----- -0.659 -0.066 ----- -0.608 RESID 59 (H): 0.943 0.900 -1.742 -1.994 1.781 0.244 RESID 60 (T): 8.736 0.179 -3.113 3.349 -0.413 1.254 RESID 61 (A): -3.619 1.021 -2.239 -4.499 3.186 -0.899 RESID 62 (Y): 2.154 ----- 0.160 -1.149 -0.842 0.794 RESID 63 (L): 0.624 0.780 1.309 -0.102 0.645 1.107 RESID 64 (D): 1.897 0.382 -0.315 0.609 -0.716 0.527 RESID 65 (E): 1.048 0.693 -0.626 -1.397 -0.630 0.128 RESID 66 (V): 1.667 0.272 -0.441 -1.474 1.482 0.632 RESID 67 (R): -2.536 0.099 0.848 -0.434 1.429 -0.078 RESID 68 (V): 2.946 -0.373 -0.115 2.007 1.845 0.437 RESID 69 (S): -2.773 0.356 -1.476 -3.151 2.033 -0.024 RESID 70 (T): -2.729 -0.034 -0.136 -0.154 0.102 0.116 RESID 71 (D): 0.848 0.007 -0.369 -2.023 0.643 -0.264 RESID 72 (E): 7.109 -0.451 1.337 1.563 -2.497 0.308 RESID 73 (K): -0.045 0.673 0.014 -0.667 1.145 0.703 RESID 74 (D): 4.145 0.409 -1.942 -4.098 -0.337 -0.696 RESID 75 (F): 1.528 -0.205 -2.539 -1.776 1.423 -0.517 RESID 76 (L): -7.576 0.036 2.024 -1.064 2.342 -0.253 RESID 77 (Y): -5.361 0.702 2.476 2.020 -1.161 -0.707 RESID 78 (E): -2.511 0.249 0.564 0.265 -1.715 1.622 RESID 79 (L): 5.527 0.821 -0.763 -0.791 0.884 0.518 RESID 80 (H): 3.302 0.443 -2.307 -1.699 0.223 0.174 RESID 81 (I): 2.600 0.500 -1.556 -3.606 1.955 -0.076 DATA CS_STAT_INFO N RMS: 4.013 ppm Count: 78 Average Difference: 0.174 +/- 4.036 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 78 Average Difference: -0.121 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 79 Average Difference: 0.137 +/- 1.510 ppm DATA CS_STAT_INFO CA RMS: 2.282 ppm Count: 80 Average Difference: 0.129 +/- 2.292 ppm DATA CS_STAT_INFO CB RMS: 2.222 ppm Count: 79 Average Difference: 0.098 +/- 2.234 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 78 Average Difference: -0.034 +/- 0.829 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 123.111 -2.681 RESID 2 (H): HA 4.735 4.735 4.548 0.187 RESID 2 (H): C 173.884 173.884 175.663 -1.779 RESID 2 (H): CA 55.052 55.052 58.201 -3.149 RESID 2 (H): CB 28.666 28.666 30.209 -1.543 RESID 2 (H): H 8.678 8.678 8.756 -0.078 RESID 3 (M): N 122.377 122.377 116.486 5.891 RESID 3 (M): HA 4.207 4.207 4.578 -0.371 RESID 3 (M): C 174.584 174.584 175.474 -0.890 RESID 3 (M): CA 56.550 56.550 56.238 0.312 RESID 3 (M): CB 33.426 33.426 34.017 -0.591 RESID 3 (M): H 8.240 8.240 8.134 0.106 RESID 4 (K): N 123.568 123.568 119.954 3.614 RESID 4 (K): HA 4.839 4.839 4.599 0.240 RESID 4 (K): C 175.906 175.906 175.057 0.849 RESID 4 (K): CA 54.800 54.800 55.791 -0.991 RESID 4 (K): CB 34.900 34.900 32.536 2.364 RESID 4 (K): H 8.351 8.351 8.183 0.168 RESID 5 (L): N 123.568 123.568 121.337 2.231 RESID 5 (L): HA 4.839 4.839 5.763 -0.924 RESID 5 (L): C 175.900 175.900 175.370 0.530 RESID 5 (L): CA 53.350 53.350 54.137 -0.787 RESID 5 (L): CB 45.900 45.900 46.402 -0.502 RESID 5 (L): H 8.281 8.281 7.462 0.819 RESID 6 (V): N 121.564 121.564 118.259 3.305 RESID 6 (V): HA 4.426 4.426 4.542 -0.116 RESID 6 (V): C 178.200 178.200 174.867 3.333 RESID 6 (V): CA 63.200 63.200 60.600 2.599 RESID 6 (V): CB 33.200 33.200 34.794 -1.594 RESID 6 (V): H 9.276 9.276 9.125 0.151 RESID 7 (L): N 121.564 121.564 124.324 -2.760 RESID 7 (L): HA 4.426 4.426 5.217 -0.791 RESID 7 (L): CA 63.200 63.200 53.604 9.596 RESID 7 (L): CB 33.200 33.200 44.924 -11.724 RESID 7 (L): H 9.276 9.276 8.543 0.733 RESID 8 (A): C 177.040 177.040 177.829 -0.789 RESID 8 (A): CA 51.701 51.701 51.928 -0.227 RESID 8 (A): CB 20.864 20.864 20.224 0.640 RESID 9 (K): N 119.845 119.845 122.505 -2.660 RESID 9 (K): HA 4.128 4.128 4.041 0.087 RESID 9 (K): C 176.075 176.075 177.716 -1.641 RESID 9 (K): CA 56.761 56.761 59.032 -2.271 RESID 9 (K): CB 32.919 32.919 32.090 0.828 RESID 9 (K): H 8.545 8.545 8.939 -0.394 RESID 10 (N): N 119.279 119.279 115.536 3.743 RESID 10 (N): HA 4.645 4.645 4.803 -0.158 RESID 10 (N): C 175.443 175.443 175.608 -0.165 RESID 10 (N): CA 53.657 53.657 55.027 -1.370 RESID 10 (N): CB 38.777 38.777 38.952 -0.175 RESID 10 (N): H 8.592 8.592 8.325 0.267 RESID 11 (T): N 111.876 111.876 114.528 -2.652 RESID 11 (T): HA 4.311 4.311 4.497 -0.186 RESID 11 (T): C 174.666 174.666 175.367 -0.701 RESID 11 (T): CA 62.044 62.044 63.474 -1.429 RESID 11 (T): CB 69.895 69.895 69.965 -0.070 RESID 11 (T): H 8.058 8.058 7.618 0.440 RESID 12 (R): N 121.152 121.152 121.662 -0.510 RESID 12 (R): HA 4.262 4.262 4.224 0.038 RESID 12 (R): C 176.714 176.714 175.916 0.798 RESID 12 (R): CA 56.822 56.822 57.437 -0.615 RESID 12 (R): CB 30.702 30.702 30.865 -0.163 RESID 12 (R): H 8.291 8.291 8.235 0.056 RESID 13 (K): N 120.459 120.459 116.844 3.615 RESID 13 (K): HA 3.896 3.896 4.128 -0.232 RESID 13 (K): C 176.682 176.682 176.520 0.162 RESID 13 (K): CA 56.978 56.978 56.950 0.028 RESID 13 (K): CB 32.498 32.498 30.801 1.697 RESID 13 (K): H 8.286 8.286 8.404 -0.118 RESID 14 (S): N 114.568 114.568 113.604 0.964 RESID 14 (S): HA 4.371 4.371 4.405 -0.034 RESID 14 (S): C 173.990 173.990 174.707 -0.717 RESID 14 (S): CA 58.617 58.617 59.239 -0.622 RESID 14 (S): CB 63.933 63.933 64.076 -0.143 RESID 14 (S): H 7.957 7.957 8.408 -0.451 RESID 15 (D): N 121.565 121.565 119.814 1.751 RESID 15 (D): HA 4.601 4.601 4.768 -0.167 RESID 15 (D): C 175.684 175.684 175.970 -0.286 RESID 15 (D): CA 54.149 54.149 53.316 0.833 RESID 15 (D): CB 41.229 41.229 40.520 0.709 RESID 15 (D): H 8.166 8.166 7.982 0.184 RESID 16 (A): N 124.173 124.173 123.347 0.826 RESID 16 (A): HA 4.371 4.371 4.108 0.263 RESID 16 (A): C 177.184 177.184 178.911 -1.727 RESID 16 (A): CA 52.337 52.337 54.409 -2.072 RESID 16 (A): CB 19.359 19.359 19.180 0.179 RESID 16 (A): H 8.163 8.163 8.250 -0.087 RESID 17 (K): N 121.152 121.152 117.491 3.661 RESID 17 (K): HA 4.426 4.426 4.067 0.359 RESID 17 (K): C 175.488 175.488 178.611 -3.123 RESID 17 (K): CA 56.205 56.205 59.251 -3.046 RESID 17 (K): CB 34.296 34.296 32.295 2.001 RESID 17 (K): H 8.363 8.363 8.483 -0.120 RESID 18 (S): N 116.448 116.448 113.202 3.246 RESID 18 (S): HA 5.355 5.355 4.369 0.986 RESID 18 (S): C 173.887 173.887 176.281 -2.394 RESID 18 (S): CA 57.248 57.248 59.642 -2.394 RESID 18 (S): CB 64.962 64.962 63.019 1.943 RESID 18 (S): H 8.206 8.206 8.003 0.203 RESID 19 (V): N 117.867 117.867 122.459 -4.592 RESID 19 (V): HA 3.620 3.620 3.638 -0.018 RESID 19 (V): C 174.169 174.169 177.350 -3.181 RESID 19 (V): CA 59.546 59.546 66.748 -7.202 RESID 19 (V): CB 35.902 35.902 31.754 4.148 RESID 19 (V): H 9.086 9.086 8.105 0.981 RESID 20 (E): N 120.843 120.843 119.233 1.610 RESID 20 (E): HA 4.868 4.868 3.990 0.878 RESID 20 (E): C 178.747 178.747 178.562 0.185 RESID 20 (E): CA 54.552 54.552 59.332 -4.780 RESID 20 (E): CB 31.099 31.099 28.653 2.446 RESID 20 (E): H 8.841 8.841 8.537 0.304 RESID 21 (L): N 122.653 122.653 120.865 1.788 RESID 21 (L): HA 3.443 3.443 3.945 -0.502 RESID 21 (L): C 178.799 178.799 179.203 -0.404 RESID 21 (L): CA 58.707 58.707 57.562 1.145 RESID 21 (L): CB 38.571 38.571 41.743 -3.172 RESID 21 (L): H 8.744 8.744 7.499 1.245 RESID 22 (E): N 115.392 115.392 118.653 -3.261 RESID 22 (E): HA 3.989 3.989 3.673 0.316 RESID 22 (E): C 179.328 179.328 178.497 0.831 RESID 22 (E): CA 60.080 60.080 59.357 0.723 RESID 22 (E): CB 28.834 28.834 29.292 -0.458 RESID 22 (E): H 8.744 8.744 7.521 1.223 RESID 23 (D): N 118.597 118.597 120.807 -2.210 RESID 23 (D): HA 4.611 4.611 4.441 0.170 RESID 23 (D): C 179.139 179.139 178.534 0.605 RESID 23 (D): CA 57.519 57.519 56.684 0.835 RESID 23 (D): CB 40.442 40.442 40.695 -0.253 RESID 23 (D): H 7.098 7.098 8.114 -1.016 RESID 24 (L): N 119.869 119.869 120.386 -0.517 RESID 24 (L): HA 3.934 3.934 3.986 -0.052 RESID 24 (L): C 179.045 179.045 179.094 -0.049 RESID 24 (L): CA 57.549 57.549 58.084 -0.535 RESID 24 (L): CB 41.550 41.550 41.837 -0.288 RESID 24 (L): H 7.576 7.576 8.248 -0.672 RESID 25 (Y): N 118.100 118.100 119.132 -1.032 RESID 25 (Y): HA 4.367 4.367 3.318 1.049 RESID 25 (Y): C 177.945 177.945 177.613 0.332 RESID 25 (Y): CA 62.606 62.606 61.572 1.034 RESID 25 (Y): CB 37.948 37.948 38.283 -0.335 RESID 25 (Y): H 8.320 8.320 7.208 1.112 RESID 26 (H): N 119.440 119.440 118.153 1.287 RESID 26 (H): HA 4.371 4.371 4.535 -0.164 RESID 26 (H): C 176.559 176.559 177.898 -1.339 RESID 26 (H): CA 59.519 59.519 58.143 1.376 RESID 26 (H): CB 28.128 28.128 30.349 -2.221 RESID 26 (H): H 8.383 8.383 8.291 0.092 RESID 27 (E): N 119.915 119.915 121.090 -1.175 RESID 27 (E): HA 4.258 4.258 4.009 0.249 RESID 27 (E): C 179.163 179.163 178.264 0.899 RESID 27 (E): CA 60.075 60.075 58.923 1.151 RESID 27 (E): CB 29.535 29.535 29.544 -0.009 RESID 27 (E): H 8.288 8.288 8.858 -0.570 RESID 28 (F): N 120.500 120.500 120.949 -0.449 RESID 28 (F): HA 4.972 4.972 4.368 0.604 RESID 28 (F): C 177.386 177.386 177.290 0.096 RESID 28 (F): CA 60.401 60.401 60.364 0.037 RESID 28 (F): CB 39.568 39.568 39.046 0.522 RESID 28 (F): H 8.568 8.568 7.973 0.595 RESID 29 (S): N 114.306 114.306 114.750 -0.444 RESID 29 (S): HA 4.288 4.288 4.332 -0.044 RESID 29 (S): C 175.656 175.656 176.584 -0.928 RESID 29 (S): CA 61.058 61.058 60.560 0.497 RESID 29 (S): CB 63.555 63.555 63.505 0.050 RESID 29 (S): H 8.479 8.479 8.043 0.436 RESID 30 (E): N 118.322 118.322 120.562 -2.240 RESID 30 (E): HA 4.092 4.092 4.205 -0.113 RESID 30 (E): C 177.312 177.312 176.712 0.600 RESID 30 (E): CA 57.580 57.580 58.204 -0.624 RESID 30 (E): CB 29.577 29.577 30.575 -0.998 RESID 30 (E): H 8.428 8.428 7.909 0.519 RESID 31 (D): N 115.630 115.630 116.261 -0.631 RESID 31 (D): HA 4.810 4.810 4.819 -0.009 RESID 31 (D): C 175.723 175.723 173.612 2.111 RESID 31 (D): CA 53.974 53.974 53.213 0.761 RESID 31 (D): CB 40.818 40.818 44.300 -3.482 RESID 31 (D): H 7.303 7.303 8.042 -0.739 RESID 32 (K): N 114.357 114.357 119.341 -4.984 RESID 32 (K): HA 3.827 3.827 4.446 -0.619 RESID 32 (K): C 175.716 175.716 175.944 -0.228 RESID 32 (K): CA 56.162 56.162 55.464 0.698 RESID 32 (K): CB 28.381 28.381 33.700 -5.319 RESID 32 (K): H 7.148 7.148 8.384 -1.236 RESID 33 (R): N 120.929 120.929 124.883 -3.954 RESID 33 (R): HA 4.201 4.201 4.632 -0.431 RESID 33 (R): C 173.982 173.982 173.816 0.166 RESID 33 (R): CA 56.194 56.194 55.873 0.321 RESID 33 (R): CB 30.642 30.642 35.119 -4.477 RESID 33 (R): H 7.388 7.388 8.826 -1.438 RESID 34 (S): N 115.867 115.867 114.475 1.392 RESID 34 (S): HA 5.355 5.355 5.229 0.126 RESID 34 (S): C 172.754 172.754 172.834 -0.080 RESID 34 (S): CA 58.236 58.236 56.971 1.265 RESID 34 (S): CB 65.212 65.212 66.034 -0.822 RESID 34 (S): H 8.173 8.173 8.373 -0.200 RESID 35 (I): N 119.621 119.621 120.881 -1.260 RESID 35 (I): HA 4.863 4.863 5.135 -0.272 RESID 35 (I): C 174.069 174.069 173.420 0.649 RESID 35 (I): CA 59.956 59.956 58.848 1.108 RESID 35 (I): CB 40.655 40.655 42.573 -1.918 RESID 35 (I): H 6.779 6.779 8.642 -1.863 RESID 36 (F): N 124.305 124.305 124.933 -0.628 RESID 36 (F): HA 4.453 4.453 5.901 -1.448 RESID 36 (F): C 173.204 173.204 175.003 -1.799 RESID 36 (F): CA 56.416 56.416 55.917 0.499 RESID 36 (F): CB 44.817 44.817 41.594 3.223 RESID 36 (F): H 8.411 8.411 9.180 -0.769 RESID 37 (Y): N 118.743 118.743 126.279 -7.536 RESID 37 (Y): HA 5.570 5.570 5.246 0.324 RESID 37 (Y): C 175.455 175.455 173.910 1.545 RESID 37 (Y): CA 56.518 56.518 54.905 1.613 RESID 37 (Y): CB 40.991 40.991 40.616 0.375 RESID 37 (Y): H 8.353 8.353 9.371 -1.018 RESID 38 (F): N 119.236 119.236 130.663 -11.427 RESID 38 (F): HA 5.160 5.160 4.335 0.825 RESID 38 (F): C 174.650 174.650 172.804 1.846 RESID 38 (F): CA 56.842 56.842 55.857 0.985 RESID 38 (F): CB 42.619 42.619 38.678 3.942 RESID 38 (F): H 9.756 9.756 8.948 0.808 RESID 39 (A): N 122.516 122.516 129.254 -6.738 RESID 39 (A): HA 4.540 4.540 4.360 0.180 RESID 39 (A): C 177.042 177.042 173.953 3.089 RESID 39 (A): CA 50.843 50.843 48.694 2.149 RESID 39 (A): CB 18.578 18.578 21.391 -2.813 RESID 39 (A): H 7.738 7.738 8.285 -0.547 RESID 40 (P): C 175.411 175.411 177.281 -1.870 RESID 40 (P): CA 64.288 64.288 62.683 1.605 RESID 40 (P): CB 31.104 31.104 32.776 -1.672 RESID 41 (T): N 105.878 105.878 116.521 -10.643 RESID 41 (T): HA 4.190 4.190 3.898 0.292 RESID 41 (T): C 176.400 176.400 175.253 1.147 RESID 41 (T): CA 61.937 61.937 64.950 -3.013 RESID 41 (T): CB 68.331 68.331 68.636 -0.305 RESID 41 (T): H 6.715 6.715 7.918 -1.203 RESID 42 (N): N 118.863 118.863 118.471 0.392 RESID 42 (N): HA 4.535 4.535 4.426 0.109 RESID 42 (N): C 173.764 173.764 175.808 -2.044 RESID 42 (N): CA 54.176 54.176 55.626 -1.450 RESID 42 (N): CB 41.715 41.715 37.665 4.050 RESID 42 (N): H 7.153 7.153 8.281 -1.128 RESID 43 (A): N 126.174 126.174 121.063 5.111 RESID 43 (A): HA 4.425 4.425 4.264 0.161 RESID 43 (A): C 179.308 179.308 176.906 2.402 RESID 43 (A): CA 51.982 51.982 52.862 -0.880 RESID 43 (A): CB 18.294 18.294 19.156 -0.862 RESID 43 (A): H 9.465 9.465 7.954 1.511 RESID 44 (H): N 126.251 126.251 112.861 13.390 RESID 44 (H): HA 3.827 3.827 4.280 -0.453 RESID 44 (H): C 177.407 177.407 176.239 1.168 RESID 44 (H): CA 61.025 61.025 56.933 4.092 RESID 44 (H): CB 28.630 28.630 27.568 1.062 RESID 44 (H): H 9.407 9.407 8.054 1.353 RESID 45 (K): N 114.990 114.990 120.479 -5.489 RESID 45 (K): HA 3.883 3.883 4.040 -0.157 RESID 45 (K): C 178.284 178.284 177.948 0.336 RESID 45 (K): CA 59.249 59.249 59.575 -0.327 RESID 45 (K): CB 31.834 31.834 32.235 -0.401 RESID 45 (K): H 8.960 8.960 8.398 0.562 RESID 46 (D): N 120.411 120.411 117.677 2.734 RESID 46 (D): HA 4.426 4.426 4.435 -0.009 RESID 46 (D): C 177.773 177.773 178.283 -0.510 RESID 46 (D): CA 57.016 57.016 57.441 -0.425 RESID 46 (D): CB 39.897 39.897 40.246 -0.349 RESID 46 (D): H 6.777 6.777 8.539 -1.762 RESID 47 (M): N 118.178 118.178 120.272 -2.094 RESID 47 (M): HA 3.879 3.879 4.198 -0.319 RESID 47 (M): C 179.499 179.499 177.902 1.597 RESID 47 (M): CA 56.052 56.052 59.228 -3.176 RESID 47 (M): CB 29.601 29.601 32.591 -2.990 RESID 47 (M): H 7.367 7.367 7.892 -0.525 RESID 48 (L): N 117.665 117.665 119.420 -1.755 RESID 48 (L): HA 3.847 3.847 3.821 0.026 RESID 48 (L): C 179.843 179.843 178.825 1.018 RESID 48 (L): CA 57.580 57.580 57.707 -0.127 RESID 48 (L): CB 40.953 40.953 41.465 -0.512 RESID 48 (L): H 7.672 7.672 8.303 -0.631 RESID 49 (K): N 119.326 119.326 118.525 0.801 RESID 49 (K): HA 4.127 4.127 3.557 0.570 RESID 49 (K): C 179.684 179.684 178.489 1.195 RESID 49 (K): CA 58.799 58.799 59.095 -0.296 RESID 49 (K): CB 31.453 31.453 31.823 -0.371 RESID 49 (K): H 7.420 7.420 7.915 -0.495 RESID 50 (A): N 122.022 122.022 122.930 -0.908 RESID 50 (A): HA 4.043 4.043 3.602 0.441 RESID 50 (A): C 178.818 178.818 178.943 -0.125 RESID 50 (A): CA 55.169 55.169 54.901 0.268 RESID 50 (A): CB 17.300 17.300 17.994 -0.694 RESID 50 (A): H 7.551 7.551 8.154 -0.603 RESID 51 (V): N 118.165 118.165 118.534 -0.369 RESID 51 (V): HA 3.442 3.442 3.695 -0.253 RESID 51 (V): C 178.646 178.646 178.197 0.449 RESID 51 (V): CA 67.206 67.206 66.597 0.609 RESID 51 (V): CB 31.453 31.453 30.849 0.604 RESID 51 (V): H 7.226 7.226 7.658 -0.432 RESID 52 (D): N 122.298 122.298 120.541 1.757 RESID 52 (D): HA 4.371 4.371 4.363 0.008 RESID 52 (D): C 177.898 177.898 179.104 -1.206 RESID 52 (D): CA 57.571 57.571 57.147 0.424 RESID 52 (D): CB 40.386 40.386 40.215 0.171 RESID 52 (D): H 8.232 8.232 7.456 0.776 RESID 53 (F): N 121.541 121.541 120.184 1.357 RESID 53 (F): HA 4.321 4.321 4.394 -0.073 RESID 53 (F): C 177.224 177.224 178.157 -0.933 RESID 53 (F): CA 61.080 61.080 58.743 2.337 RESID 53 (F): CB 39.700 39.700 37.936 1.764 RESID 53 (F): H 8.240 8.240 7.927 0.313 RESID 54 (F): N 115.925 115.925 117.594 -1.669 RESID 54 (F): HA 3.655 3.655 4.182 -0.527 RESID 54 (F): C 178.269 178.269 177.718 0.551 RESID 54 (F): CA 64.200 64.200 60.045 4.155 RESID 54 (F): CB 38.578 38.578 38.028 0.550 RESID 54 (F): H 7.755 7.755 8.368 -0.613 RESID 55 (K): N 120.251 120.251 118.031 2.220 RESID 55 (K): HA 4.426 4.426 4.097 0.329 RESID 55 (K): C 181.484 181.484 178.273 3.211 RESID 55 (K): CA 59.629 59.629 58.832 0.797 RESID 55 (K): CB 31.739 31.739 32.415 -0.676 RESID 55 (K): H 8.213 8.213 7.535 0.678 RESID 56 (E): N 120.146 120.146 117.813 2.333 RESID 56 (E): HA 3.993 3.993 4.177 -0.184 RESID 56 (E): C 178.085 178.085 177.569 0.516 RESID 56 (E): CA 58.788 58.788 58.324 0.464 RESID 56 (E): CB 28.596 28.596 30.079 -1.484 RESID 56 (E): H 7.850 7.850 7.876 -0.026 RESID 57 (K): N 115.940 115.940 118.327 -2.387 RESID 57 (K): HA 4.103 4.103 4.477 -0.374 RESID 57 (K): C 176.225 176.225 177.085 -0.860 RESID 57 (K): CA 54.572 54.572 55.016 -0.444 RESID 57 (K): CB 32.036 32.036 33.551 -1.515 RESID 57 (K): H 7.019 7.019 7.604 -0.585 RESID 58 (G): N 106.593 106.593 108.857 -2.264 RESID 58 (G): C 174.350 174.350 175.022 -0.672 RESID 58 (G): CA 45.500 45.500 45.848 -0.348 RESID 58 (G): H 7.883 7.883 8.437 -0.553 RESID 59 (H): N 117.962 117.962 117.510 0.452 RESID 59 (H): HA 4.867 4.867 4.557 0.310 RESID 59 (H): C 173.271 173.271 175.787 -2.516 RESID 59 (H): CA 54.778 54.778 58.492 -3.714 RESID 59 (H): CB 31.685 31.685 29.927 1.758 RESID 59 (H): H 8.218 8.218 7.955 0.263 RESID 60 (T): N 119.624 119.624 110.899 8.725 RESID 60 (T): HA 4.430 4.430 3.959 0.471 RESID 60 (T): C 171.430 171.430 173.692 -2.262 RESID 60 (T): CA 63.480 63.480 61.766 1.714 RESID 60 (T): CB 69.761 69.761 69.520 0.241 RESID 60 (T): H 8.780 8.780 7.828 0.952 RESID 61 (A): N 126.706 126.706 129.641 -2.935 RESID 61 (A): HA 5.246 5.246 4.174 1.072 RESID 61 (A): C 174.753 174.753 176.773 -2.020 RESID 61 (A): CA 49.772 49.772 52.995 -3.224 RESID 61 (A): CB 22.889 22.889 20.440 2.449 RESID 61 (A): H 7.795 7.795 8.473 -0.678 RESID 62 (Y): N 117.859 117.859 115.726 2.133 RESID 62 (Y): C 173.431 173.431 173.520 -0.089 RESID 62 (Y): CA 56.647 56.647 57.201 -0.554 RESID 62 (Y): CB 40.549 40.549 42.722 -2.173 RESID 62 (Y): H 8.711 8.711 7.752 0.959 RESID 63 (L): N 125.044 125.044 122.997 2.047 RESID 63 (L): HA 5.411 5.411 5.108 0.303 RESID 63 (L): C 175.319 175.319 175.349 -0.030 RESID 63 (L): CA 53.230 53.230 54.019 -0.789 RESID 63 (L): CB 45.701 45.701 45.087 0.614 RESID 63 (L): H 8.746 8.746 8.563 0.183 RESID 64 (D): N 125.463 125.463 124.791 0.672 RESID 64 (D): HA 5.199 5.199 4.959 0.240 RESID 64 (D): C 174.512 174.512 174.613 -0.101 RESID 64 (D): CA 52.700 52.700 52.704 -0.004 RESID 64 (D): CB 43.954 43.954 44.123 -0.169 RESID 64 (D): H 9.293 9.293 9.157 0.136 RESID 65 (E): N 120.711 120.711 120.537 0.174 RESID 65 (E): HA 5.067 5.067 4.322 0.745 RESID 65 (E): C 175.652 175.652 176.277 -0.625 RESID 65 (E): CA 55.643 55.643 57.588 -1.945 RESID 65 (E): CB 30.455 30.455 30.666 -0.211 RESID 65 (E): H 8.715 8.715 8.555 0.160 RESID 66 (V): N 122.936 122.936 122.754 0.182 RESID 66 (V): HA 4.430 4.430 4.075 0.355 RESID 66 (V): C 175.065 175.065 176.026 -0.961 RESID 66 (V): CA 60.991 60.991 63.606 -2.615 RESID 66 (V): CB 34.280 34.280 32.679 1.601 RESID 66 (V): H 9.156 9.156 8.818 0.338 RESID 67 (R): N 126.104 126.104 128.992 -2.888 RESID 67 (R): HA 4.541 4.541 4.410 0.131 RESID 67 (R): C 176.708 176.708 175.683 1.025 RESID 67 (R): CA 56.080 56.080 55.647 0.433 RESID 67 (R): CB 30.908 30.908 28.481 2.427 RESID 67 (R): H 8.734 8.734 8.876 -0.142 RESID 68 (V): N 120.707 120.707 115.961 4.746 RESID 68 (V): HA 4.152 4.152 4.597 -0.445 RESID 68 (V): C 175.931 175.931 176.657 -0.726 RESID 68 (V): CA 62.776 62.776 61.550 1.226 RESID 68 (V): CB 32.489 32.489 31.462 1.027 RESID 68 (V): H 8.384 8.384 7.811 0.573 RESID 69 (S): N 116.156 116.156 118.828 -2.672 RESID 69 (S): HA 4.693 4.693 4.244 0.449 RESID 69 (S): C 174.544 174.544 176.602 -2.058 RESID 69 (S): CA 57.754 57.754 62.477 -4.723 RESID 69 (S): CB 64.831 64.831 62.777 2.054 RESID 69 (S): H 8.067 8.067 8.437 -0.370 RESID 70 (T): N 110.753 110.753 117.372 -6.619 RESID 70 (T): HA 4.152 4.152 4.066 0.086 RESID 70 (T): C 174.865 174.865 175.471 -0.606 RESID 70 (T): CA 63.831 63.831 66.094 -2.263 RESID 70 (T): CB 68.956 68.956 68.582 0.374 RESID 70 (T): H 8.095 8.095 8.479 -0.384 RESID 71 (D): N 121.817 121.817 120.310 1.507 RESID 71 (D): HA 4.590 4.590 4.585 0.005 RESID 71 (D): C 176.746 176.746 176.688 0.058 RESID 71 (D): CA 54.264 54.264 56.035 -1.771 RESID 71 (D): CB 41.425 41.425 40.971 0.454 RESID 71 (D): H 8.076 8.076 8.474 -0.398 RESID 72 (E): N 123.635 123.635 114.187 9.448 RESID 72 (E): HA 3.993 3.993 4.508 -0.515 RESID 72 (E): C 176.971 176.971 175.376 1.595 RESID 72 (E): CA 58.219 58.219 55.407 2.812 RESID 72 (E): CB 29.702 29.702 30.193 -0.491 RESID 72 (E): H 8.514 8.514 8.172 0.342 RESID 73 (K): N 117.857 117.857 118.023 -0.166 RESID 73 (K): HA 4.643 4.643 4.060 0.583 RESID 73 (K): C 176.508 176.508 175.376 1.132 RESID 73 (K): CA 57.080 57.080 57.737 -0.657 RESID 73 (K): CB 32.203 32.203 30.662 1.541 RESID 73 (K): H 8.423 8.423 8.683 -0.260 RESID 74 (D): N 120.580 120.580 116.666 3.914 RESID 74 (D): HA 4.758 4.758 4.678 0.080 RESID 74 (D): C 174.059 174.059 175.615 -1.556 RESID 74 (D): CA 53.279 53.279 55.401 -2.122 RESID 74 (D): CB 40.578 40.578 42.964 -2.386 RESID 74 (D): H 7.918 7.918 8.461 -0.543 RESID 75 (F): N 118.513 118.513 119.325 -0.812 RESID 75 (F): HA 5.363 5.363 5.635 -0.272 RESID 75 (F): C 173.038 173.038 175.698 -2.660 RESID 75 (F): CA 55.522 55.522 57.431 -1.909 RESID 75 (F): CB 41.714 41.714 40.650 1.064 RESID 75 (F): H 7.397 7.397 8.040 -0.643 RESID 76 (L): N 116.773 116.773 124.134 -7.361 RESID 76 (L): HA 4.643 4.643 4.557 0.086 RESID 76 (L): C 177.553 177.553 175.656 1.897 RESID 76 (L): CA 53.619 53.619 54.558 -0.939 RESID 76 (L): CB 45.701 45.701 43.345 2.356 RESID 76 (L): H 8.774 8.774 9.114 -0.340 RESID 77 (Y): N 118.377 118.377 125.338 -6.961 RESID 77 (Y): HA 5.415 5.415 4.685 0.730 RESID 77 (Y): C 175.479 175.479 173.386 2.093 RESID 77 (Y): CA 58.391 58.391 56.276 2.115 RESID 77 (Y): CB 41.100 41.100 40.062 1.038 RESID 77 (Y): H 8.589 8.589 9.277 -0.688 RESID 78 (E): N 123.875 123.875 129.472 -5.597 RESID 78 (E): HA 4.973 4.973 4.832 0.141 RESID 78 (E): C 174.120 174.120 173.828 0.292 RESID 78 (E): CA 54.378 54.378 54.052 0.326 RESID 78 (E): CB 32.640 32.640 32.703 -0.063 RESID 78 (E): H 9.576 9.576 8.374 1.202 RESID 79 (L): N 128.661 128.661 122.450 6.211 RESID 79 (L): HA 5.289 5.289 4.730 0.559 RESID 79 (L): C 174.219 174.219 174.823 -0.604 RESID 79 (L): CA 53.149 53.149 52.991 0.158 RESID 79 (L): CB 46.630 46.630 43.934 2.696 RESID 79 (L): H 9.139 9.139 8.827 0.312 RESID 80 (H): N 124.886 124.886 121.589 3.297 RESID 80 (H): HA 5.430 5.430 4.938 0.492 RESID 80 (H): C 173.346 173.346 175.727 -2.381 RESID 80 (H): CA 53.149 53.149 54.254 -1.105 RESID 80 (H): CB 30.768 30.768 30.734 0.034 RESID 80 (H): H 8.897 8.897 9.259 -0.362 RESID 81 (I): N 125.173 125.173 120.786 4.387 RESID 81 (I): HA 4.290 4.290 3.683 0.607 RESID 81 (I): C 174.600 174.600 174.414 0.186 RESID 81 (I): CA 60.500 60.500 61.867 -1.367 RESID 81 (I): CB 39.700 39.700 35.106 4.593 RESID 81 (I): H 8.909 8.909 8.129 0.780 N HA C CA CB H RESID 3 (M): 5.891 -0.371 -0.890 0.312 -0.591 0.106 RESID 4 (K): 3.614 0.240 0.849 -0.991 2.364 0.168 RESID 5 (L): 2.231 -0.924 0.530 -0.787 -0.502 0.819 RESID 6 (V): 3.305 -0.116 3.333 2.599 -1.594 0.151 RESID 7 (L): -2.760 -0.791 ----- 9.596 -11.724 0.733 RESID 8 (A): ----- ----- -0.789 -0.227 0.640 ----- RESID 9 (K): -2.660 0.087 -1.641 -2.271 0.828 -0.394 RESID 10 (N): 3.743 -0.158 -0.165 -1.370 -0.175 0.267 RESID 11 (T): -2.652 -0.186 -0.701 -1.429 -0.070 0.440 RESID 12 (R): -0.510 0.038 0.798 -0.615 -0.163 0.056 RESID 13 (K): 3.615 -0.232 0.162 0.028 1.697 -0.118 RESID 14 (S): 0.964 -0.034 -0.717 -0.622 -0.143 -0.451 RESID 15 (D): 1.751 -0.167 -0.286 0.833 0.709 0.184 RESID 16 (A): 0.826 0.263 -1.727 -2.072 0.179 -0.087 RESID 17 (K): 3.661 0.359 -3.123 -3.046 2.001 -0.120 RESID 18 (S): 3.246 0.986 -2.394 -2.394 1.943 0.203 RESID 19 (V): -4.592 -0.018 -3.181 -7.202 4.148 0.981 RESID 20 (E): 1.610 0.878 0.185 -4.780 2.446 0.304 RESID 21 (L): 1.788 -0.502 -0.404 1.145 -3.172 1.245 RESID 22 (E): -3.261 0.316 0.831 0.723 -0.458 1.223 RESID 23 (D): -2.210 0.170 0.605 0.835 -0.253 -1.016 RESID 24 (L): -0.517 -0.052 -0.049 -0.535 -0.288 -0.672 RESID 25 (Y): -1.032 1.049 0.332 1.034 -0.335 1.112 RESID 26 (H): 1.287 -0.164 -1.339 1.376 -2.221 0.092 RESID 27 (E): -1.175 0.249 0.899 1.151 -0.009 -0.570 RESID 28 (F): -0.449 0.604 0.096 0.037 0.522 0.595 RESID 29 (S): -0.444 -0.044 -0.928 0.497 0.050 0.436 RESID 30 (E): -2.240 -0.113 0.600 -0.624 -0.998 0.519 RESID 31 (D): -0.631 -0.009 2.111 0.761 -3.482 -0.739 RESID 32 (K): -4.984 -0.619 -0.228 0.698 -5.319 -1.236 RESID 33 (R): -3.954 -0.431 0.166 0.321 -4.477 -1.438 RESID 34 (S): 1.392 0.126 -0.080 1.265 -0.822 -0.200 RESID 35 (I): -1.260 -0.272 0.649 1.108 -1.918 -1.863 RESID 36 (F): -0.628 -1.448 -1.799 0.499 3.223 -0.769 RESID 37 (Y): -7.536 0.324 1.545 1.613 0.375 -1.018 RESID 38 (F): -11.427 0.825 1.846 0.985 3.942 0.808 RESID 39 (A): -6.738 0.180 3.089 2.149 -2.813 -0.547 RESID 40 (P): ----- ----- -1.870 1.605 -1.672 ----- RESID 41 (T): -10.643 0.292 1.147 -3.013 -0.305 -1.203 RESID 42 (N): 0.392 0.109 -2.044 -1.450 4.050 -1.128 RESID 43 (A): 5.111 0.161 2.402 -0.880 -0.862 1.511 RESID 44 (H): 13.390 -0.453 1.168 4.092 1.062 1.353 RESID 45 (K): -5.489 -0.157 0.336 -0.327 -0.401 0.562 RESID 46 (D): 2.734 -0.009 -0.510 -0.425 -0.349 -1.762 RESID 47 (M): -2.094 -0.319 1.597 -3.176 -2.990 -0.525 RESID 48 (L): -1.755 0.026 1.018 -0.127 -0.512 -0.631 RESID 49 (K): 0.801 0.570 1.195 -0.296 -0.371 -0.495 RESID 50 (A): -0.908 0.441 -0.125 0.268 -0.694 -0.603 RESID 51 (V): -0.369 -0.253 0.449 0.609 0.604 -0.432 RESID 52 (D): 1.757 0.008 -1.206 0.424 0.171 0.776 RESID 53 (F): 1.357 -0.073 -0.933 2.337 1.764 0.313 RESID 54 (F): -1.669 -0.527 0.551 4.155 0.550 -0.613 RESID 55 (K): 2.220 0.329 3.211 0.797 -0.676 0.678 RESID 56 (E): 2.333 -0.184 0.516 0.464 -1.484 -0.026 RESID 57 (K): -2.387 -0.374 -0.860 -0.444 -1.515 -0.585 RESID 58 (G): -2.264 ----- -0.672 -0.348 ----- -0.553 RESID 59 (H): 0.452 0.310 -2.516 -3.714 1.758 0.263 RESID 60 (T): 8.725 0.471 -2.262 1.714 0.241 0.952 RESID 61 (A): -2.935 1.072 -2.020 -3.224 2.449 -0.678 RESID 62 (Y): 2.133 ----- -0.089 -0.554 -2.173 0.959 RESID 63 (L): 2.047 0.303 -0.030 -0.789 0.614 0.183 RESID 64 (D): 0.672 0.240 -0.101 -0.004 -0.169 0.136 RESID 65 (E): 0.174 0.745 -0.625 -1.945 -0.211 0.160 RESID 66 (V): 0.182 0.355 -0.961 -2.615 1.601 0.338 RESID 67 (R): -2.888 0.131 1.025 0.433 2.427 -0.142 RESID 68 (V): 4.746 -0.445 -0.726 1.226 1.027 0.573 RESID 69 (S): -2.672 0.449 -2.058 -4.723 2.054 -0.370 RESID 70 (T): -6.619 0.086 -0.606 -2.263 0.374 -0.384 RESID 71 (D): 1.507 0.005 0.058 -1.771 0.454 -0.398 RESID 72 (E): 9.448 -0.515 1.595 2.812 -0.491 0.342 RESID 73 (K): -0.166 0.583 1.132 -0.657 1.541 -0.260 RESID 74 (D): 3.914 0.080 -1.556 -2.122 -2.386 -0.543 RESID 75 (F): -0.812 -0.272 -2.660 -1.909 1.064 -0.643 RESID 76 (L): -7.361 0.086 1.897 -0.939 2.356 -0.340 RESID 77 (Y): -6.961 0.730 2.093 2.115 1.038 -0.688 RESID 78 (E): -5.597 0.141 0.292 0.326 -0.063 1.202 RESID 79 (L): 6.211 0.559 -0.604 0.158 2.696 0.312 RESID 80 (H): 3.297 0.492 -2.381 -1.105 0.034 -0.362 RESID 81 (I): 4.387 0.607 0.186 -1.367 4.593 0.780 DATA CS_STAT_INFO N RMS: 4.174 ppm Count: 78 Average Difference: 0.141 +/- 4.199 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 78 Average Difference: -0.078 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.446 ppm Count: 79 Average Difference: 0.116 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 2.229 ppm Count: 80 Average Difference: 0.240 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 2.285 ppm Count: 79 Average Difference: 0.010 +/- 2.300 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 78 Average Difference: 0.036 +/- 0.731 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 121.214 -0.784 RESID 2 (H): HA 4.735 4.735 4.801 -0.066 RESID 2 (H): C 173.884 173.884 174.699 -0.815 RESID 2 (H): CA 55.052 55.052 56.724 -1.672 RESID 2 (H): CB 28.666 28.666 30.984 -2.318 RESID 2 (H): H 8.678 8.678 8.637 0.041 RESID 3 (M): N 122.377 122.377 123.667 -1.290 RESID 3 (M): HA 4.207 4.207 4.603 -0.396 RESID 3 (M): C 174.584 174.584 176.850 -2.266 RESID 3 (M): CA 56.550 56.550 56.655 -0.105 RESID 3 (M): CB 33.426 33.426 33.981 -0.555 RESID 3 (M): H 8.240 8.240 8.698 -0.458 RESID 4 (K): N 123.568 123.568 119.323 4.245 RESID 4 (K): HA 4.839 4.839 4.480 0.359 RESID 4 (K): C 175.906 175.906 175.176 0.730 RESID 4 (K): CA 54.800 54.800 55.906 -1.105 RESID 4 (K): CB 34.900 34.900 32.572 2.328 RESID 4 (K): H 8.351 8.351 8.322 0.029 RESID 5 (L): N 123.568 123.568 119.082 4.486 RESID 5 (L): HA 4.839 4.839 5.547 -0.708 RESID 5 (L): C 175.900 175.900 176.170 -0.270 RESID 5 (L): CA 53.350 53.350 54.194 -0.844 RESID 5 (L): CB 45.900 45.900 46.448 -0.548 RESID 5 (L): H 8.281 8.281 7.873 0.408 RESID 6 (V): N 121.564 121.564 122.125 -0.561 RESID 6 (V): HA 4.426 4.426 4.368 0.058 RESID 6 (V): C 178.200 178.200 174.939 3.261 RESID 6 (V): CA 63.200 63.200 60.555 2.645 RESID 6 (V): CB 33.200 33.200 34.466 -1.266 RESID 6 (V): H 9.276 9.276 9.516 -0.240 RESID 7 (L): N 121.564 121.564 127.291 -5.727 RESID 7 (L): HA 4.426 4.426 5.416 -0.990 RESID 7 (L): CA 63.200 63.200 53.053 10.147 RESID 7 (L): CB 33.200 33.200 44.847 -11.647 RESID 7 (L): H 9.276 9.276 8.555 0.721 RESID 8 (A): C 177.040 177.040 177.610 -0.570 RESID 8 (A): CA 51.701 51.701 52.090 -0.389 RESID 8 (A): CB 20.864 20.864 19.884 0.980 RESID 9 (K): N 119.845 119.845 122.764 -2.919 RESID 9 (K): HA 4.128 4.128 4.125 0.003 RESID 9 (K): C 176.075 176.075 178.122 -2.047 RESID 9 (K): CA 56.761 56.761 58.508 -1.747 RESID 9 (K): CB 32.919 32.919 32.356 0.563 RESID 9 (K): H 8.545 8.545 8.381 0.164 RESID 10 (N): N 119.279 119.279 120.238 -0.959 RESID 10 (N): HA 4.645 4.645 4.521 0.124 RESID 10 (N): C 175.443 175.443 177.370 -1.927 RESID 10 (N): CA 53.657 53.657 56.000 -2.343 RESID 10 (N): CB 38.777 38.777 37.701 1.076 RESID 10 (N): H 8.592 8.592 8.656 -0.064 RESID 11 (T): N 111.876 111.876 111.313 0.563 RESID 11 (T): HA 4.311 4.311 4.196 0.115 RESID 11 (T): C 174.666 174.666 175.909 -1.243 RESID 11 (T): CA 62.044 62.044 64.088 -2.044 RESID 11 (T): CB 69.895 69.895 68.998 0.897 RESID 11 (T): H 8.058 8.058 8.279 -0.221 RESID 12 (R): N 121.152 121.152 119.218 1.934 RESID 12 (R): HA 4.262 4.262 4.393 -0.131 RESID 12 (R): C 176.714 176.714 176.236 0.478 RESID 12 (R): CA 56.822 56.822 56.189 0.633 RESID 12 (R): CB 30.702 30.702 31.322 -0.620 RESID 12 (R): H 8.291 8.291 7.756 0.535 RESID 13 (K): N 120.459 120.459 118.140 2.319 RESID 13 (K): HA 3.896 3.896 4.070 -0.174 RESID 13 (K): C 176.682 176.682 175.907 0.775 RESID 13 (K): CA 56.978 56.978 57.191 -0.213 RESID 13 (K): CB 32.498 32.498 30.102 2.396 RESID 13 (K): H 8.286 8.286 8.419 -0.133 RESID 14 (S): N 114.568 114.568 116.366 -1.798 RESID 14 (S): HA 4.371 4.371 4.460 -0.089 RESID 14 (S): C 173.990 173.990 174.219 -0.229 RESID 14 (S): CA 58.617 58.617 57.920 0.697 RESID 14 (S): CB 63.933 63.933 63.809 0.124 RESID 14 (S): H 7.957 7.957 8.350 -0.393 RESID 15 (D): N 121.565 121.565 119.299 2.266 RESID 15 (D): HA 4.601 4.601 4.807 -0.206 RESID 15 (D): C 175.684 175.684 177.133 -1.449 RESID 15 (D): CA 54.149 54.149 53.920 0.229 RESID 15 (D): CB 41.229 41.229 40.995 0.234 RESID 15 (D): H 8.166 8.166 8.469 -0.303 RESID 16 (A): N 124.173 124.173 124.124 0.049 RESID 16 (A): HA 4.371 4.371 3.934 0.437 RESID 16 (A): C 177.184 177.184 179.197 -2.013 RESID 16 (A): CA 52.337 52.337 54.670 -2.333 RESID 16 (A): CB 19.359 19.359 18.823 0.536 RESID 16 (A): H 8.163 8.163 8.310 -0.147 RESID 17 (K): N 121.152 121.152 119.407 1.745 RESID 17 (K): HA 4.426 4.426 4.292 0.134 RESID 17 (K): C 175.488 175.488 178.937 -3.449 RESID 17 (K): CA 56.205 56.205 58.825 -2.620 RESID 17 (K): CB 34.296 34.296 32.210 2.086 RESID 17 (K): H 8.363 8.363 8.331 0.032 RESID 18 (S): N 116.448 116.448 115.077 1.371 RESID 18 (S): HA 5.355 5.355 4.221 1.134 RESID 18 (S): C 173.887 173.887 176.367 -2.480 RESID 18 (S): CA 57.248 57.248 60.712 -3.464 RESID 18 (S): CB 64.962 64.962 62.901 2.061 RESID 18 (S): H 8.206 8.206 7.920 0.286 RESID 19 (V): N 117.867 117.867 122.296 -4.429 RESID 19 (V): HA 3.620 3.620 3.707 -0.087 RESID 19 (V): C 174.169 174.169 177.611 -3.442 RESID 19 (V): CA 59.546 59.546 65.592 -6.046 RESID 19 (V): CB 35.902 35.902 30.772 5.130 RESID 19 (V): H 9.086 9.086 7.333 1.753 RESID 20 (E): N 120.843 120.843 120.221 0.622 RESID 20 (E): HA 4.868 4.868 4.018 0.850 RESID 20 (E): C 178.747 178.747 178.767 -0.020 RESID 20 (E): CA 54.552 54.552 59.310 -4.758 RESID 20 (E): CB 31.099 31.099 29.025 2.074 RESID 20 (E): H 8.841 8.841 7.581 1.260 RESID 21 (L): N 122.653 122.653 119.260 3.393 RESID 21 (L): HA 3.443 3.443 3.966 -0.523 RESID 21 (L): C 178.799 178.799 179.305 -0.506 RESID 21 (L): CA 58.707 58.707 58.061 0.646 RESID 21 (L): CB 38.571 38.571 41.730 -3.159 RESID 21 (L): H 8.744 8.744 7.562 1.182 RESID 22 (E): N 115.392 115.392 118.914 -3.522 RESID 22 (E): HA 3.989 3.989 3.673 0.316 RESID 22 (E): C 179.328 179.328 178.686 0.642 RESID 22 (E): CA 60.080 60.080 59.365 0.715 RESID 22 (E): CB 28.834 28.834 29.295 -0.461 RESID 22 (E): H 8.744 8.744 7.591 1.153 RESID 23 (D): N 118.597 118.597 120.360 -1.763 RESID 23 (D): HA 4.611 4.611 4.378 0.233 RESID 23 (D): C 179.139 179.139 178.604 0.535 RESID 23 (D): CA 57.519 57.519 56.737 0.782 RESID 23 (D): CB 40.442 40.442 40.349 0.093 RESID 23 (D): H 7.098 7.098 8.368 -1.270 RESID 24 (L): N 119.869 119.869 121.389 -1.520 RESID 24 (L): HA 3.934 3.934 3.397 0.536 RESID 24 (L): C 179.045 179.045 178.536 0.509 RESID 24 (L): CA 57.549 57.549 58.717 -1.168 RESID 24 (L): CB 41.550 41.550 41.424 0.126 RESID 24 (L): H 7.576 7.576 8.414 -0.838 RESID 25 (Y): N 118.100 118.100 116.326 1.774 RESID 25 (Y): HA 4.367 4.367 3.697 0.670 RESID 25 (Y): C 177.945 177.945 178.851 -0.906 RESID 25 (Y): CA 62.606 62.606 61.826 0.780 RESID 25 (Y): CB 37.948 37.948 37.776 0.172 RESID 25 (Y): H 8.320 8.320 7.339 0.981 RESID 26 (H): N 119.440 119.440 118.591 0.849 RESID 26 (H): HA 4.371 4.371 4.468 -0.097 RESID 26 (H): C 176.559 176.559 178.021 -1.462 RESID 26 (H): CA 59.519 59.519 58.062 1.457 RESID 26 (H): CB 28.128 28.128 30.220 -2.091 RESID 26 (H): H 8.383 8.383 8.295 0.088 RESID 27 (E): N 119.915 119.915 120.997 -1.082 RESID 27 (E): HA 4.258 4.258 4.001 0.257 RESID 27 (E): C 179.163 179.163 178.470 0.693 RESID 27 (E): CA 60.075 60.075 59.254 0.821 RESID 27 (E): CB 29.535 29.535 29.487 0.048 RESID 27 (E): H 8.288 8.288 8.804 -0.516 RESID 28 (F): N 120.500 120.500 120.910 -0.410 RESID 28 (F): HA 4.972 4.972 4.337 0.635 RESID 28 (F): C 177.386 177.386 177.470 -0.084 RESID 28 (F): CA 60.401 60.401 61.161 -0.760 RESID 28 (F): CB 39.568 39.568 39.403 0.165 RESID 28 (F): H 8.568 8.568 8.011 0.557 RESID 29 (S): N 114.306 114.306 114.194 0.112 RESID 29 (S): HA 4.288 4.288 4.244 0.044 RESID 29 (S): C 175.656 175.656 176.507 -0.851 RESID 29 (S): CA 61.058 61.058 60.585 0.473 RESID 29 (S): CB 63.555 63.555 63.843 -0.288 RESID 29 (S): H 8.479 8.479 8.288 0.191 RESID 30 (E): N 118.322 118.322 119.984 -1.662 RESID 30 (E): HA 4.092 4.092 4.303 -0.211 RESID 30 (E): C 177.312 177.312 176.441 0.871 RESID 30 (E): CA 57.580 57.580 57.606 -0.026 RESID 30 (E): CB 29.577 29.577 30.816 -1.239 RESID 30 (E): H 8.428 8.428 8.313 0.115 RESID 31 (D): N 115.630 115.630 118.318 -2.688 RESID 31 (D): HA 4.810 4.810 4.788 0.022 RESID 31 (D): C 175.723 175.723 173.553 2.170 RESID 31 (D): CA 53.974 53.974 52.882 1.092 RESID 31 (D): CB 40.818 40.818 44.024 -3.206 RESID 31 (D): H 7.303 7.303 8.130 -0.827 RESID 32 (K): N 114.357 114.357 121.032 -6.675 RESID 32 (K): HA 3.827 3.827 4.468 -0.641 RESID 32 (K): C 175.716 175.716 176.120 -0.404 RESID 32 (K): CA 56.162 56.162 55.955 0.207 RESID 32 (K): CB 28.381 28.381 33.579 -5.198 RESID 32 (K): H 7.148 7.148 8.369 -1.221 RESID 33 (R): N 120.929 120.929 125.496 -4.567 RESID 33 (R): HA 4.201 4.201 4.606 -0.405 RESID 33 (R): C 173.982 173.982 173.657 0.325 RESID 33 (R): CA 56.194 56.194 55.624 0.570 RESID 33 (R): CB 30.642 30.642 33.628 -2.986 RESID 33 (R): H 7.388 7.388 8.781 -1.393 RESID 34 (S): N 115.867 115.867 114.990 0.877 RESID 34 (S): HA 5.355 5.355 4.817 0.538 RESID 34 (S): C 172.754 172.754 172.757 -0.003 RESID 34 (S): CA 58.236 58.236 57.295 0.941 RESID 34 (S): CB 65.212 65.212 66.364 -1.151 RESID 34 (S): H 8.173 8.173 8.315 -0.142 RESID 35 (I): N 119.621 119.621 113.945 5.676 RESID 35 (I): HA 4.863 4.863 4.741 0.122 RESID 35 (I): C 174.069 174.069 173.265 0.804 RESID 35 (I): CA 59.956 59.956 58.968 0.988 RESID 35 (I): CB 40.655 40.655 41.543 -0.888 RESID 35 (I): H 6.779 6.779 8.682 -1.903 RESID 36 (F): N 124.305 124.305 117.470 6.835 RESID 36 (F): HA 4.453 4.453 5.844 -1.391 RESID 36 (F): C 173.204 173.204 174.779 -1.575 RESID 36 (F): CA 56.416 56.416 55.303 1.113 RESID 36 (F): CB 44.817 44.817 42.452 2.365 RESID 36 (F): H 8.411 8.411 8.630 -0.219 RESID 37 (Y): N 118.743 118.743 122.548 -3.805 RESID 37 (Y): HA 5.570 5.570 5.373 0.197 RESID 37 (Y): C 175.455 175.455 173.618 1.837 RESID 37 (Y): CA 56.518 56.518 54.843 1.675 RESID 37 (Y): CB 40.991 40.991 41.221 -0.230 RESID 37 (Y): H 8.353 8.353 9.275 -0.922 RESID 38 (F): N 119.236 119.236 128.137 -8.901 RESID 38 (F): HA 5.160 5.160 5.016 0.144 RESID 38 (F): C 174.650 174.650 173.893 0.757 RESID 38 (F): CA 56.842 56.842 56.286 0.556 RESID 38 (F): CB 42.619 42.619 39.214 3.405 RESID 38 (F): H 9.756 9.756 9.292 0.464 RESID 39 (A): N 122.516 122.516 125.994 -3.478 RESID 39 (A): HA 4.540 4.540 4.712 -0.172 RESID 39 (A): C 177.042 177.042 174.072 2.970 RESID 39 (A): CA 50.843 50.843 48.980 1.863 RESID 39 (A): CB 18.578 18.578 21.095 -2.517 RESID 39 (A): H 7.738 7.738 8.716 -0.978 RESID 40 (P): C 175.411 175.411 177.653 -2.242 RESID 40 (P): CA 64.288 64.288 63.148 1.140 RESID 40 (P): CB 31.104 31.104 32.790 -1.686 RESID 41 (T): N 105.878 105.878 116.826 -10.948 RESID 41 (T): HA 4.190 4.190 4.072 0.118 RESID 41 (T): C 176.400 176.400 175.359 1.041 RESID 41 (T): CA 61.937 61.937 65.035 -3.098 RESID 41 (T): CB 68.331 68.331 68.765 -0.434 RESID 41 (T): H 6.715 6.715 8.324 -1.609 RESID 42 (N): N 118.863 118.863 118.586 0.277 RESID 42 (N): HA 4.535 4.535 4.486 0.049 RESID 42 (N): C 173.764 173.764 176.120 -2.356 RESID 42 (N): CA 54.176 54.176 54.724 -0.548 RESID 42 (N): CB 41.715 41.715 37.886 3.829 RESID 42 (N): H 7.153 7.153 8.139 -0.986 RESID 43 (A): N 126.174 126.174 120.256 5.918 RESID 43 (A): HA 4.425 4.425 4.411 0.014 RESID 43 (A): C 179.308 179.308 176.892 2.416 RESID 43 (A): CA 51.982 51.982 52.801 -0.819 RESID 43 (A): CB 18.294 18.294 19.202 -0.908 RESID 43 (A): H 9.465 9.465 7.992 1.473 RESID 44 (H): N 126.251 126.251 115.723 10.528 RESID 44 (H): HA 3.827 3.827 4.302 -0.475 RESID 44 (H): C 177.407 177.407 174.769 2.638 RESID 44 (H): CA 61.025 61.025 56.788 4.237 RESID 44 (H): CB 28.630 28.630 27.754 0.876 RESID 44 (H): H 9.407 9.407 7.954 1.453 RESID 45 (K): N 114.990 114.990 119.484 -4.494 RESID 45 (K): HA 3.883 3.883 4.482 -0.599 RESID 45 (K): C 178.284 178.284 177.449 0.835 RESID 45 (K): CA 59.249 59.249 57.864 1.385 RESID 45 (K): CB 31.834 31.834 33.239 -1.405 RESID 45 (K): H 8.960 8.960 8.138 0.822 RESID 46 (D): N 120.411 120.411 120.304 0.107 RESID 46 (D): HA 4.426 4.426 4.513 -0.087 RESID 46 (D): C 177.773 177.773 178.332 -0.559 RESID 46 (D): CA 57.016 57.016 57.356 -0.340 RESID 46 (D): CB 39.897 39.897 40.152 -0.255 RESID 46 (D): H 6.777 6.777 8.673 -1.896 RESID 47 (M): N 118.178 118.178 118.123 0.055 RESID 47 (M): HA 3.879 3.879 4.309 -0.430 RESID 47 (M): C 179.499 179.499 177.698 1.801 RESID 47 (M): CA 56.052 56.052 57.931 -1.879 RESID 47 (M): CB 29.601 29.601 31.928 -2.327 RESID 47 (M): H 7.367 7.367 8.098 -0.731 RESID 48 (L): N 117.665 117.665 120.011 -2.346 RESID 48 (L): HA 3.847 3.847 3.936 -0.089 RESID 48 (L): C 179.843 179.843 178.392 1.451 RESID 48 (L): CA 57.580 57.580 57.805 -0.225 RESID 48 (L): CB 40.953 40.953 41.622 -0.669 RESID 48 (L): H 7.672 7.672 7.529 0.143 RESID 49 (K): N 119.326 119.326 118.564 0.762 RESID 49 (K): HA 4.127 4.127 3.487 0.640 RESID 49 (K): C 179.684 179.684 178.371 1.313 RESID 49 (K): CA 58.799 58.799 59.185 -0.386 RESID 49 (K): CB 31.453 31.453 31.839 -0.386 RESID 49 (K): H 7.420 7.420 7.807 -0.387 RESID 50 (A): N 122.022 122.022 122.658 -0.636 RESID 50 (A): HA 4.043 4.043 3.397 0.646 RESID 50 (A): C 178.818 178.818 178.975 -0.157 RESID 50 (A): CA 55.169 55.169 54.822 0.347 RESID 50 (A): CB 17.300 17.300 17.700 -0.400 RESID 50 (A): H 7.551 7.551 7.759 -0.208 RESID 51 (V): N 118.165 118.165 118.138 0.027 RESID 51 (V): HA 3.442 3.442 3.516 -0.074 RESID 51 (V): C 178.646 178.646 178.194 0.452 RESID 51 (V): CA 67.206 67.206 66.391 0.815 RESID 51 (V): CB 31.453 31.453 30.777 0.676 RESID 51 (V): H 7.226 7.226 7.412 -0.186 RESID 52 (D): N 122.298 122.298 120.410 1.888 RESID 52 (D): HA 4.371 4.371 4.322 0.048 RESID 52 (D): C 177.898 177.898 179.102 -1.204 RESID 52 (D): CA 57.571 57.571 57.104 0.467 RESID 52 (D): CB 40.386 40.386 40.176 0.210 RESID 52 (D): H 8.232 8.232 7.333 0.899 RESID 53 (F): N 121.541 121.541 120.231 1.310 RESID 53 (F): HA 4.321 4.321 4.271 0.050 RESID 53 (F): C 177.224 177.224 178.189 -0.965 RESID 53 (F): CA 61.080 61.080 58.870 2.210 RESID 53 (F): CB 39.700 39.700 38.079 1.621 RESID 53 (F): H 8.240 8.240 8.060 0.180 RESID 54 (F): N 115.925 115.925 118.143 -2.218 RESID 54 (F): HA 3.655 3.655 4.183 -0.528 RESID 54 (F): C 178.269 178.269 178.116 0.153 RESID 54 (F): CA 64.200 64.200 59.486 4.713 RESID 54 (F): CB 38.578 38.578 37.688 0.890 RESID 54 (F): H 7.755 7.755 8.463 -0.708 RESID 55 (K): N 120.251 120.251 118.813 1.438 RESID 55 (K): HA 4.426 4.426 3.942 0.484 RESID 55 (K): C 181.484 181.484 178.842 2.642 RESID 55 (K): CA 59.629 59.629 59.497 0.132 RESID 55 (K): CB 31.739 31.739 32.283 -0.544 RESID 55 (K): H 8.213 8.213 7.552 0.661 RESID 56 (E): N 120.146 120.146 118.647 1.499 RESID 56 (E): HA 3.993 3.993 4.115 -0.122 RESID 56 (E): C 178.085 178.085 178.696 -0.611 RESID 56 (E): CA 58.788 58.788 58.654 0.134 RESID 56 (E): CB 28.596 28.596 29.741 -1.145 RESID 56 (E): H 7.850 7.850 7.984 -0.134 RESID 57 (K): N 115.940 115.940 116.140 -0.200 RESID 57 (K): HA 4.103 4.103 4.182 -0.079 RESID 57 (K): C 176.225 176.225 177.969 -1.744 RESID 57 (K): CA 54.572 54.572 57.527 -2.955 RESID 57 (K): CB 32.036 32.036 33.191 -1.155 RESID 57 (K): H 7.019 7.019 8.063 -1.044 RESID 58 (G): N 106.593 106.593 106.589 0.004 RESID 58 (G): C 174.350 174.350 174.617 -0.267 RESID 58 (G): CA 45.500 45.500 45.845 -0.345 RESID 58 (G): H 7.883 7.883 7.757 0.126 RESID 59 (H): N 117.962 117.962 119.525 -1.563 RESID 59 (H): HA 4.867 4.867 3.585 1.282 RESID 59 (H): C 173.271 173.271 175.741 -2.470 RESID 59 (H): CA 54.778 54.778 57.887 -3.109 RESID 59 (H): CB 31.685 31.685 29.121 2.564 RESID 59 (H): H 8.218 8.218 8.248 -0.030 RESID 60 (T): N 119.624 119.624 111.638 7.986 RESID 60 (T): HA 4.430 4.430 4.003 0.427 RESID 60 (T): C 171.430 171.430 173.806 -2.376 RESID 60 (T): CA 63.480 63.480 62.468 1.012 RESID 60 (T): CB 69.761 69.761 69.245 0.516 RESID 60 (T): H 8.780 8.780 7.783 0.997 RESID 61 (A): N 126.706 126.706 128.690 -1.984 RESID 61 (A): HA 5.246 5.246 4.317 0.929 RESID 61 (A): C 174.753 174.753 176.752 -1.999 RESID 61 (A): CA 49.772 49.772 53.478 -3.706 RESID 61 (A): CB 22.889 22.889 20.594 2.295 RESID 61 (A): H 7.795 7.795 8.796 -1.001 RESID 62 (Y): N 117.859 117.859 115.940 1.919 RESID 62 (Y): C 173.431 173.431 172.988 0.443 RESID 62 (Y): CA 56.647 56.647 57.578 -0.930 RESID 62 (Y): CB 40.549 40.549 42.051 -1.502 RESID 62 (Y): H 8.711 8.711 7.829 0.882 RESID 63 (L): N 125.044 125.044 123.938 1.106 RESID 63 (L): HA 5.411 5.411 5.220 0.191 RESID 63 (L): C 175.319 175.319 174.071 1.248 RESID 63 (L): CA 53.230 53.230 53.330 -0.100 RESID 63 (L): CB 45.701 45.701 45.297 0.404 RESID 63 (L): H 8.746 8.746 7.519 1.227 RESID 64 (D): N 125.463 125.463 122.962 2.501 RESID 64 (D): HA 5.199 5.199 4.939 0.260 RESID 64 (D): C 174.512 174.512 174.518 -0.006 RESID 64 (D): CA 52.700 52.700 52.499 0.201 RESID 64 (D): CB 43.954 43.954 45.185 -1.231 RESID 64 (D): H 9.293 9.293 8.960 0.333 RESID 65 (E): N 120.711 120.711 119.119 1.592 RESID 65 (E): HA 5.067 5.067 4.562 0.505 RESID 65 (E): C 175.652 175.652 175.657 -0.005 RESID 65 (E): CA 55.643 55.643 56.195 -0.552 RESID 65 (E): CB 30.455 30.455 31.757 -1.302 RESID 65 (E): H 8.715 8.715 8.529 0.186 RESID 66 (V): N 122.936 122.936 120.123 2.813 RESID 66 (V): HA 4.430 4.430 4.028 0.402 RESID 66 (V): C 175.065 175.065 175.399 -0.334 RESID 66 (V): CA 60.991 60.991 60.732 0.259 RESID 66 (V): CB 34.280 34.280 33.066 1.214 RESID 66 (V): H 9.156 9.156 8.547 0.609 RESID 67 (R): N 126.104 126.104 126.542 -0.438 RESID 67 (R): HA 4.541 4.541 4.332 0.209 RESID 67 (R): C 176.708 176.708 175.518 1.190 RESID 67 (R): CA 56.080 56.080 55.690 0.390 RESID 67 (R): CB 30.908 30.908 29.056 1.852 RESID 67 (R): H 8.734 8.734 8.578 0.156 RESID 68 (V): N 120.707 120.707 116.138 4.569 RESID 68 (V): HA 4.152 4.152 4.524 -0.372 RESID 68 (V): C 175.931 175.931 176.494 -0.563 RESID 68 (V): CA 62.776 62.776 62.192 0.584 RESID 68 (V): CB 32.489 32.489 32.590 -0.101 RESID 68 (V): H 8.384 8.384 7.674 0.710 RESID 69 (S): N 116.156 116.156 119.400 -3.244 RESID 69 (S): HA 4.693 4.693 4.313 0.380 RESID 69 (S): C 174.544 174.544 176.820 -2.276 RESID 69 (S): CA 57.754 57.754 63.025 -5.271 RESID 69 (S): CB 64.831 64.831 63.109 1.722 RESID 69 (S): H 8.067 8.067 8.435 -0.368 RESID 70 (T): N 110.753 110.753 116.994 -6.241 RESID 70 (T): HA 4.152 4.152 4.095 0.057 RESID 70 (T): C 174.865 174.865 175.592 -0.727 RESID 70 (T): CA 63.831 63.831 65.816 -1.985 RESID 70 (T): CB 68.956 68.956 68.528 0.428 RESID 70 (T): H 8.095 8.095 8.544 -0.449 RESID 71 (D): N 121.817 121.817 120.500 1.317 RESID 71 (D): HA 4.590 4.590 4.561 0.029 RESID 71 (D): C 176.746 176.746 176.786 -0.040 RESID 71 (D): CA 54.264 54.264 56.134 -1.870 RESID 71 (D): CB 41.425 41.425 40.838 0.587 RESID 71 (D): H 8.076 8.076 8.365 -0.289 RESID 72 (E): N 123.635 123.635 115.531 8.104 RESID 72 (E): HA 3.993 3.993 4.548 -0.555 RESID 72 (E): C 176.971 176.971 175.390 1.581 RESID 72 (E): CA 58.219 58.219 55.918 2.301 RESID 72 (E): CB 29.702 29.702 31.850 -2.148 RESID 72 (E): H 8.514 8.514 7.846 0.668 RESID 73 (K): N 117.857 117.857 121.705 -3.848 RESID 73 (K): HA 4.643 4.643 4.060 0.583 RESID 73 (K): C 176.508 176.508 175.480 1.028 RESID 73 (K): CA 57.080 57.080 57.356 -0.276 RESID 73 (K): CB 32.203 32.203 32.277 -0.074 RESID 73 (K): H 8.423 8.423 8.241 0.182 RESID 74 (D): N 120.580 120.580 121.925 -1.345 RESID 74 (D): HA 4.758 4.758 4.816 -0.058 RESID 74 (D): C 174.059 174.059 174.646 -0.587 RESID 74 (D): CA 53.279 53.279 52.634 0.645 RESID 74 (D): CB 40.578 40.578 41.385 -0.807 RESID 74 (D): H 7.918 7.918 8.801 -0.883 RESID 75 (F): N 118.513 118.513 122.461 -3.948 RESID 75 (F): HA 5.363 5.363 4.882 0.481 RESID 75 (F): C 173.038 173.038 173.336 -0.298 RESID 75 (F): CA 55.522 55.522 55.029 0.493 RESID 75 (F): CB 41.714 41.714 39.332 2.382 RESID 75 (F): H 7.397 7.397 7.575 -0.178 RESID 76 (L): N 116.773 116.773 128.796 -12.023 RESID 76 (L): HA 4.643 4.643 4.808 -0.165 RESID 76 (L): C 177.553 177.553 174.879 2.674 RESID 76 (L): CA 53.619 53.619 53.800 -0.181 RESID 76 (L): CB 45.701 45.701 45.550 0.151 RESID 76 (L): H 8.774 8.774 9.201 -0.427 RESID 77 (Y): N 118.377 118.377 125.353 -6.976 RESID 77 (Y): HA 5.415 5.415 5.163 0.252 RESID 77 (Y): C 175.479 175.479 173.237 2.242 RESID 77 (Y): CA 58.391 58.391 56.537 1.854 RESID 77 (Y): CB 41.100 41.100 40.566 0.534 RESID 77 (Y): H 8.589 8.589 9.338 -0.749 RESID 78 (E): N 123.875 123.875 128.555 -4.680 RESID 78 (E): HA 4.973 4.973 5.144 -0.171 RESID 78 (E): C 174.120 174.120 173.977 0.143 RESID 78 (E): CA 54.378 54.378 53.525 0.853 RESID 78 (E): CB 32.640 32.640 33.803 -1.163 RESID 78 (E): H 9.576 9.576 8.530 1.046 RESID 79 (L): N 128.661 128.661 125.223 3.438 RESID 79 (L): HA 5.289 5.289 4.482 0.807 RESID 79 (L): C 174.219 174.219 174.894 -0.675 RESID 79 (L): CA 53.149 53.149 53.567 -0.418 RESID 79 (L): CB 46.630 46.630 44.599 2.030 RESID 79 (L): H 9.139 9.139 8.643 0.496 RESID 80 (H): N 124.886 124.886 123.121 1.765 RESID 80 (H): HA 5.430 5.430 5.010 0.420 RESID 80 (H): C 173.346 173.346 175.742 -2.396 RESID 80 (H): CA 53.149 53.149 55.060 -1.911 RESID 80 (H): CB 30.768 30.768 31.710 -0.942 RESID 80 (H): H 8.897 8.897 9.026 -0.129 RESID 81 (I): N 125.173 125.173 125.347 -0.174 RESID 81 (I): HA 4.290 4.290 3.845 0.445 RESID 81 (I): C 174.600 174.600 174.036 0.564 RESID 81 (I): CA 60.500 60.500 62.085 -1.585 RESID 81 (I): CB 39.700 39.700 37.171 2.529 RESID 81 (I): H 8.909 8.909 8.318 0.591 N HA C CA CB H RESID 3 (M): -1.290 -0.396 -2.266 -0.105 -0.555 -0.458 RESID 4 (K): 4.245 0.359 0.730 -1.105 2.328 0.029 RESID 5 (L): 4.486 -0.708 -0.270 -0.844 -0.548 0.408 RESID 6 (V): -0.561 0.058 3.261 2.645 -1.266 -0.240 RESID 7 (L): -5.727 -0.990 ----- 10.147 -11.647 0.721 RESID 8 (A): ----- ----- -0.570 -0.389 0.980 ----- RESID 9 (K): -2.919 0.003 -2.047 -1.747 0.563 0.164 RESID 10 (N): -0.959 0.124 -1.927 -2.343 1.076 -0.064 RESID 11 (T): 0.563 0.115 -1.243 -2.044 0.897 -0.221 RESID 12 (R): 1.934 -0.131 0.478 0.633 -0.620 0.535 RESID 13 (K): 2.319 -0.174 0.775 -0.213 2.396 -0.133 RESID 14 (S): -1.798 -0.089 -0.229 0.697 0.124 -0.393 RESID 15 (D): 2.266 -0.206 -1.449 0.229 0.234 -0.303 RESID 16 (A): 0.049 0.437 -2.013 -2.333 0.536 -0.147 RESID 17 (K): 1.745 0.134 -3.449 -2.620 2.086 0.032 RESID 18 (S): 1.371 1.134 -2.480 -3.464 2.061 0.286 RESID 19 (V): -4.429 -0.087 -3.442 -6.046 5.130 1.753 RESID 20 (E): 0.622 0.850 -0.020 -4.758 2.074 1.260 RESID 21 (L): 3.393 -0.523 -0.506 0.646 -3.159 1.182 RESID 22 (E): -3.522 0.316 0.642 0.715 -0.461 1.153 RESID 23 (D): -1.763 0.233 0.535 0.782 0.093 -1.270 RESID 24 (L): -1.520 0.536 0.509 -1.168 0.126 -0.838 RESID 25 (Y): 1.774 0.670 -0.906 0.780 0.172 0.981 RESID 26 (H): 0.849 -0.097 -1.462 1.457 -2.091 0.088 RESID 27 (E): -1.082 0.257 0.693 0.821 0.048 -0.516 RESID 28 (F): -0.410 0.635 -0.084 -0.760 0.165 0.557 RESID 29 (S): 0.112 0.044 -0.851 0.473 -0.288 0.191 RESID 30 (E): -1.662 -0.211 0.871 -0.026 -1.239 0.115 RESID 31 (D): -2.688 0.022 2.170 1.092 -3.206 -0.827 RESID 32 (K): -6.675 -0.641 -0.404 0.207 -5.198 -1.221 RESID 33 (R): -4.567 -0.405 0.325 0.570 -2.986 -1.393 RESID 34 (S): 0.877 0.538 -0.003 0.941 -1.151 -0.142 RESID 35 (I): 5.676 0.122 0.804 0.988 -0.888 -1.903 RESID 36 (F): 6.835 -1.391 -1.575 1.113 2.365 -0.219 RESID 37 (Y): -3.805 0.197 1.837 1.675 -0.230 -0.922 RESID 38 (F): -8.901 0.144 0.757 0.556 3.405 0.464 RESID 39 (A): -3.478 -0.172 2.970 1.863 -2.517 -0.978 RESID 40 (P): ----- ----- -2.242 1.140 -1.686 ----- RESID 41 (T): -10.948 0.118 1.041 -3.098 -0.434 -1.609 RESID 42 (N): 0.277 0.049 -2.356 -0.548 3.829 -0.986 RESID 43 (A): 5.918 0.014 2.416 -0.819 -0.908 1.473 RESID 44 (H): 10.528 -0.475 2.638 4.237 0.876 1.453 RESID 45 (K): -4.494 -0.599 0.835 1.385 -1.405 0.822 RESID 46 (D): 0.107 -0.087 -0.559 -0.340 -0.255 -1.896 RESID 47 (M): 0.055 -0.430 1.801 -1.879 -2.327 -0.731 RESID 48 (L): -2.346 -0.089 1.451 -0.225 -0.669 0.143 RESID 49 (K): 0.762 0.640 1.313 -0.386 -0.386 -0.387 RESID 50 (A): -0.636 0.646 -0.157 0.347 -0.400 -0.208 RESID 51 (V): 0.027 -0.074 0.452 0.815 0.676 -0.186 RESID 52 (D): 1.888 0.048 -1.204 0.467 0.210 0.899 RESID 53 (F): 1.310 0.050 -0.965 2.210 1.621 0.180 RESID 54 (F): -2.218 -0.528 0.153 4.713 0.890 -0.708 RESID 55 (K): 1.438 0.484 2.642 0.132 -0.544 0.661 RESID 56 (E): 1.499 -0.122 -0.611 0.134 -1.145 -0.134 RESID 57 (K): -0.200 -0.079 -1.744 -2.955 -1.155 -1.044 RESID 58 (G): 0.004 ----- -0.267 -0.345 ----- 0.126 RESID 59 (H): -1.563 1.282 -2.470 -3.109 2.564 -0.030 RESID 60 (T): 7.986 0.427 -2.376 1.012 0.516 0.997 RESID 61 (A): -1.984 0.929 -1.999 -3.706 2.295 -1.001 RESID 62 (Y): 1.919 ----- 0.443 -0.930 -1.502 0.882 RESID 63 (L): 1.106 0.191 1.248 -0.100 0.404 1.227 RESID 64 (D): 2.501 0.260 -0.006 0.201 -1.231 0.333 RESID 65 (E): 1.592 0.505 -0.005 -0.552 -1.302 0.186 RESID 66 (V): 2.813 0.402 -0.334 0.259 1.214 0.609 RESID 67 (R): -0.438 0.209 1.190 0.390 1.852 0.156 RESID 68 (V): 4.569 -0.372 -0.563 0.584 -0.101 0.710 RESID 69 (S): -3.244 0.380 -2.276 -5.271 1.722 -0.368 RESID 70 (T): -6.241 0.057 -0.727 -1.985 0.428 -0.449 RESID 71 (D): 1.317 0.029 -0.040 -1.870 0.587 -0.289 RESID 72 (E): 8.104 -0.555 1.581 2.301 -2.148 0.668 RESID 73 (K): -3.848 0.583 1.028 -0.276 -0.074 0.182 RESID 74 (D): -1.345 -0.058 -0.587 0.645 -0.807 -0.883 RESID 75 (F): -3.948 0.481 -0.298 0.493 2.382 -0.178 RESID 76 (L): -12.023 -0.165 2.674 -0.181 0.151 -0.427 RESID 77 (Y): -6.976 0.252 2.242 1.854 0.534 -0.749 RESID 78 (E): -4.680 -0.171 0.143 0.853 -1.163 1.046 RESID 79 (L): 3.438 0.807 -0.675 -0.418 2.030 0.496 RESID 80 (H): 1.765 0.420 -2.396 -1.911 -0.942 -0.129 RESID 81 (I): -0.174 0.445 0.564 -1.585 2.529 0.591 DATA CS_STAT_INFO N RMS: 3.955 ppm Count: 78 Average Difference: 0.331 +/- 3.967 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 78 Average Difference: -0.093 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.527 ppm Count: 79 Average Difference: 0.122 +/- 1.532 ppm DATA CS_STAT_INFO CA RMS: 2.182 ppm Count: 80 Average Difference: 0.136 +/- 2.192 ppm DATA CS_STAT_INFO CB RMS: 2.165 ppm Count: 79 Average Difference: 0.086 +/- 2.177 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 78 Average Difference: 0.010 +/- 0.790 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 121.004 -0.574 RESID 2 (H): HA 4.735 4.735 4.403 0.332 RESID 2 (H): C 173.884 173.884 173.830 0.054 RESID 2 (H): CA 55.052 55.052 57.905 -2.853 RESID 2 (H): CB 28.666 28.666 28.804 -0.138 RESID 2 (H): H 8.678 8.678 8.568 0.110 RESID 3 (M): N 122.377 122.377 118.468 3.909 RESID 3 (M): HA 4.207 4.207 4.599 -0.392 RESID 3 (M): C 174.584 174.584 175.355 -0.771 RESID 3 (M): CA 56.550 56.550 55.435 1.115 RESID 3 (M): CB 33.426 33.426 33.282 0.144 RESID 3 (M): H 8.240 8.240 7.966 0.274 RESID 4 (K): N 123.568 123.568 121.071 2.497 RESID 4 (K): HA 4.839 4.839 4.501 0.338 RESID 4 (K): C 175.906 175.906 174.975 0.931 RESID 4 (K): CA 54.800 54.800 55.571 -0.771 RESID 4 (K): CB 34.900 34.900 32.370 2.530 RESID 4 (K): H 8.351 8.351 8.127 0.224 RESID 5 (L): N 123.568 123.568 115.820 7.748 RESID 5 (L): HA 4.839 4.839 5.688 -0.849 RESID 5 (L): C 175.900 175.900 175.356 0.544 RESID 5 (L): CA 53.350 53.350 53.003 0.347 RESID 5 (L): CB 45.900 45.900 45.571 0.329 RESID 5 (L): H 8.281 8.281 7.478 0.803 RESID 6 (V): N 121.564 121.564 121.317 0.247 RESID 6 (V): HA 4.426 4.426 4.237 0.189 RESID 6 (V): C 178.200 178.200 174.668 3.532 RESID 6 (V): CA 63.200 63.200 61.093 2.107 RESID 6 (V): CB 33.200 33.200 32.775 0.425 RESID 6 (V): H 9.276 9.276 8.824 0.452 RESID 7 (L): N 121.564 121.564 127.679 -6.115 RESID 7 (L): HA 4.426 4.426 4.709 -0.283 RESID 7 (L): CA 63.200 63.200 54.024 9.176 RESID 7 (L): CB 33.200 33.200 42.498 -9.298 RESID 7 (L): H 9.276 9.276 8.599 0.677 RESID 8 (A): C 177.040 177.040 177.648 -0.608 RESID 8 (A): CA 51.701 51.701 52.115 -0.414 RESID 8 (A): CB 20.864 20.864 19.969 0.895 RESID 9 (K): N 119.845 119.845 124.765 -4.920 RESID 9 (K): HA 4.128 4.128 3.909 0.220 RESID 9 (K): C 176.075 176.075 178.124 -2.049 RESID 9 (K): CA 56.761 56.761 59.643 -2.882 RESID 9 (K): CB 32.919 32.919 32.429 0.490 RESID 9 (K): H 8.545 8.545 8.796 -0.251 RESID 10 (N): N 119.279 119.279 116.986 2.293 RESID 10 (N): HA 4.645 4.645 4.476 0.169 RESID 10 (N): C 175.443 175.443 176.320 -0.877 RESID 10 (N): CA 53.657 53.657 56.061 -2.404 RESID 10 (N): CB 38.777 38.777 38.528 0.249 RESID 10 (N): H 8.592 8.592 8.400 0.192 RESID 11 (T): N 111.876 111.876 107.225 4.651 RESID 11 (T): HA 4.311 4.311 4.526 -0.215 RESID 11 (T): C 174.666 174.666 176.043 -1.377 RESID 11 (T): CA 62.044 62.044 62.294 -0.250 RESID 11 (T): CB 69.895 69.895 69.818 0.077 RESID 11 (T): H 8.058 8.058 8.090 -0.032 RESID 12 (R): N 121.152 121.152 120.627 0.525 RESID 12 (R): HA 4.262 4.262 4.420 -0.158 RESID 12 (R): C 176.714 176.714 176.242 0.472 RESID 12 (R): CA 56.822 56.822 56.347 0.475 RESID 12 (R): CB 30.702 30.702 31.357 -0.655 RESID 12 (R): H 8.291 8.291 7.667 0.624 RESID 13 (K): N 120.459 120.459 118.667 1.792 RESID 13 (K): HA 3.896 3.896 4.050 -0.154 RESID 13 (K): C 176.682 176.682 176.539 0.143 RESID 13 (K): CA 56.978 56.978 57.256 -0.278 RESID 13 (K): CB 32.498 32.498 30.454 2.044 RESID 13 (K): H 8.286 8.286 8.129 0.157 RESID 14 (S): N 114.568 114.568 114.124 0.444 RESID 14 (S): HA 4.371 4.371 4.363 0.008 RESID 14 (S): C 173.990 173.990 175.061 -1.071 RESID 14 (S): CA 58.617 58.617 58.762 -0.145 RESID 14 (S): CB 63.933 63.933 63.821 0.112 RESID 14 (S): H 7.957 7.957 8.339 -0.382 RESID 15 (D): N 121.565 121.565 120.090 1.475 RESID 15 (D): HA 4.601 4.601 4.748 -0.147 RESID 15 (D): C 175.684 175.684 175.861 -0.177 RESID 15 (D): CA 54.149 54.149 53.877 0.272 RESID 15 (D): CB 41.229 41.229 40.203 1.026 RESID 15 (D): H 8.166 8.166 8.384 -0.218 RESID 16 (A): N 124.173 124.173 123.886 0.287 RESID 16 (A): HA 4.371 4.371 3.953 0.418 RESID 16 (A): C 177.184 177.184 177.557 -0.373 RESID 16 (A): CA 52.337 52.337 54.109 -1.772 RESID 16 (A): CB 19.359 19.359 19.294 0.065 RESID 16 (A): H 8.163 8.163 8.295 -0.132 RESID 17 (K): N 121.152 121.152 118.583 2.569 RESID 17 (K): HA 4.426 4.426 4.037 0.389 RESID 17 (K): C 175.488 175.488 176.595 -1.107 RESID 17 (K): CA 56.205 56.205 57.086 -0.881 RESID 17 (K): CB 34.296 34.296 32.183 2.113 RESID 17 (K): H 8.363 8.363 7.616 0.747 RESID 18 (S): N 116.448 116.448 112.140 4.308 RESID 18 (S): HA 5.355 5.355 3.936 1.419 RESID 18 (S): C 173.887 173.887 174.866 -0.979 RESID 18 (S): CA 57.248 57.248 59.696 -2.448 RESID 18 (S): CB 64.962 64.962 62.629 2.333 RESID 18 (S): H 8.206 8.206 8.914 -0.708 RESID 19 (V): N 117.867 117.867 119.865 -1.998 RESID 19 (V): HA 3.620 3.620 3.709 -0.089 RESID 19 (V): C 174.169 174.169 176.381 -2.212 RESID 19 (V): CA 59.546 59.546 65.877 -6.331 RESID 19 (V): CB 35.902 35.902 31.815 4.087 RESID 19 (V): H 9.086 9.086 7.454 1.632 RESID 20 (E): N 120.843 120.843 119.709 1.134 RESID 20 (E): HA 4.868 4.868 4.174 0.694 RESID 20 (E): C 178.747 178.747 178.492 0.255 RESID 20 (E): CA 54.552 54.552 59.469 -4.917 RESID 20 (E): CB 31.099 31.099 29.069 2.030 RESID 20 (E): H 8.841 8.841 8.737 0.104 RESID 21 (L): N 122.653 122.653 118.220 4.433 RESID 21 (L): HA 3.443 3.443 4.015 -0.572 RESID 21 (L): C 178.799 178.799 179.205 -0.406 RESID 21 (L): CA 58.707 58.707 57.857 0.850 RESID 21 (L): CB 38.571 38.571 41.665 -3.094 RESID 21 (L): H 8.744 8.744 7.614 1.130 RESID 22 (E): N 115.392 115.392 119.392 -4.000 RESID 22 (E): HA 3.989 3.989 3.976 0.013 RESID 22 (E): C 179.328 179.328 179.201 0.127 RESID 22 (E): CA 60.080 60.080 59.633 0.447 RESID 22 (E): CB 28.834 28.834 29.375 -0.541 RESID 22 (E): H 8.744 8.744 7.602 1.142 RESID 23 (D): N 118.597 118.597 120.899 -2.302 RESID 23 (D): HA 4.611 4.611 4.558 0.053 RESID 23 (D): C 179.139 179.139 178.932 0.207 RESID 23 (D): CA 57.519 57.519 57.387 0.132 RESID 23 (D): CB 40.442 40.442 40.483 -0.040 RESID 23 (D): H 7.098 7.098 8.402 -1.304 RESID 24 (L): N 119.869 119.869 120.841 -0.972 RESID 24 (L): HA 3.934 3.934 3.702 0.232 RESID 24 (L): C 179.045 179.045 178.942 0.103 RESID 24 (L): CA 57.549 57.549 58.309 -0.760 RESID 24 (L): CB 41.550 41.550 41.835 -0.285 RESID 24 (L): H 7.576 7.576 8.459 -0.883 RESID 25 (Y): N 118.100 118.100 118.871 -0.771 RESID 25 (Y): HA 4.367 4.367 3.454 0.913 RESID 25 (Y): C 177.945 177.945 177.768 0.177 RESID 25 (Y): CA 62.606 62.606 60.791 1.815 RESID 25 (Y): CB 37.948 37.948 38.376 -0.428 RESID 25 (Y): H 8.320 8.320 7.423 0.897 RESID 26 (H): N 119.440 119.440 119.801 -0.361 RESID 26 (H): HA 4.371 4.371 4.522 -0.151 RESID 26 (H): C 176.559 176.559 177.844 -1.285 RESID 26 (H): CA 59.519 59.519 59.384 0.135 RESID 26 (H): CB 28.128 28.128 30.312 -2.184 RESID 26 (H): H 8.383 8.383 8.779 -0.396 RESID 27 (E): N 119.915 119.915 120.451 -0.536 RESID 27 (E): HA 4.258 4.258 3.923 0.335 RESID 27 (E): C 179.163 179.163 178.732 0.431 RESID 27 (E): CA 60.075 60.075 59.327 0.748 RESID 27 (E): CB 29.535 29.535 29.588 -0.053 RESID 27 (E): H 8.288 8.288 9.030 -0.742 RESID 28 (F): N 120.500 120.500 120.219 0.281 RESID 28 (F): HA 4.972 4.972 4.203 0.769 RESID 28 (F): C 177.386 177.386 176.635 0.751 RESID 28 (F): CA 60.401 60.401 60.931 -0.529 RESID 28 (F): CB 39.568 39.568 39.179 0.389 RESID 28 (F): H 8.568 8.568 7.835 0.733 RESID 29 (S): N 114.306 114.306 114.027 0.279 RESID 29 (S): HA 4.288 4.288 4.264 0.024 RESID 29 (S): C 175.656 175.656 176.045 -0.389 RESID 29 (S): CA 61.058 61.058 60.304 0.753 RESID 29 (S): CB 63.555 63.555 63.424 0.131 RESID 29 (S): H 8.479 8.479 7.987 0.492 RESID 30 (E): N 118.322 118.322 121.102 -2.780 RESID 30 (E): HA 4.092 4.092 4.141 -0.049 RESID 30 (E): C 177.312 177.312 176.491 0.821 RESID 30 (E): CA 57.580 57.580 57.516 0.064 RESID 30 (E): CB 29.577 29.577 30.525 -0.948 RESID 30 (E): H 8.428 8.428 7.877 0.551 RESID 31 (D): N 115.630 115.630 117.057 -1.427 RESID 31 (D): HA 4.810 4.810 4.819 -0.009 RESID 31 (D): C 175.723 175.723 173.658 2.065 RESID 31 (D): CA 53.974 53.974 52.837 1.137 RESID 31 (D): CB 40.818 40.818 44.108 -3.290 RESID 31 (D): H 7.303 7.303 8.063 -0.760 RESID 32 (K): N 114.357 114.357 120.982 -6.625 RESID 32 (K): HA 3.827 3.827 4.376 -0.549 RESID 32 (K): C 175.716 175.716 175.917 -0.201 RESID 32 (K): CA 56.162 56.162 55.742 0.420 RESID 32 (K): CB 28.381 28.381 33.770 -5.389 RESID 32 (K): H 7.148 7.148 8.347 -1.199 RESID 33 (R): N 120.929 120.929 125.294 -4.365 RESID 33 (R): HA 4.201 4.201 4.603 -0.402 RESID 33 (R): C 173.982 173.982 173.266 0.716 RESID 33 (R): CA 56.194 56.194 55.227 0.967 RESID 33 (R): CB 30.642 30.642 33.869 -3.227 RESID 33 (R): H 7.388 7.388 8.578 -1.190 RESID 34 (S): N 115.867 115.867 114.220 1.647 RESID 34 (S): HA 5.355 5.355 4.814 0.541 RESID 34 (S): C 172.754 172.754 172.537 0.217 RESID 34 (S): CA 58.236 58.236 57.248 0.988 RESID 34 (S): CB 65.212 65.212 65.530 -0.318 RESID 34 (S): H 8.173 8.173 8.241 -0.068 RESID 35 (I): N 119.621 119.621 114.764 4.857 RESID 35 (I): HA 4.863 4.863 4.908 -0.045 RESID 35 (I): C 174.069 174.069 173.329 0.740 RESID 35 (I): CA 59.956 59.956 58.953 1.004 RESID 35 (I): CB 40.655 40.655 41.573 -0.918 RESID 35 (I): H 6.779 6.779 8.495 -1.716 RESID 36 (F): N 124.305 124.305 118.781 5.524 RESID 36 (F): HA 4.453 4.453 5.793 -1.340 RESID 36 (F): C 173.204 173.204 175.036 -1.832 RESID 36 (F): CA 56.416 56.416 56.186 0.230 RESID 36 (F): CB 44.817 44.817 42.328 2.489 RESID 36 (F): H 8.411 8.411 8.771 -0.360 RESID 37 (Y): N 118.743 118.743 125.100 -6.357 RESID 37 (Y): HA 5.570 5.570 5.140 0.430 RESID 37 (Y): C 175.455 175.455 173.691 1.764 RESID 37 (Y): CA 56.518 56.518 56.275 0.243 RESID 37 (Y): CB 40.991 40.991 41.519 -0.528 RESID 37 (Y): H 8.353 8.353 9.480 -1.127 RESID 38 (F): N 119.236 119.236 130.540 -11.304 RESID 38 (F): HA 5.160 5.160 4.919 0.241 RESID 38 (F): C 174.650 174.650 172.968 1.682 RESID 38 (F): CA 56.842 56.842 55.048 1.794 RESID 38 (F): CB 42.619 42.619 40.046 2.573 RESID 38 (F): H 9.756 9.756 9.106 0.650 RESID 39 (A): N 122.516 122.516 129.095 -6.579 RESID 39 (A): HA 4.540 4.540 4.958 -0.418 RESID 39 (A): C 177.042 177.042 174.469 2.573 RESID 39 (A): CA 50.843 50.843 49.679 1.164 RESID 39 (A): CB 18.578 18.578 22.374 -3.796 RESID 39 (A): H 7.738 7.738 8.766 -1.028 RESID 40 (P): C 175.411 175.411 177.252 -1.841 RESID 40 (P): CA 64.288 64.288 62.907 1.381 RESID 40 (P): CB 31.104 31.104 32.516 -1.412 RESID 41 (T): N 105.878 105.878 117.522 -11.644 RESID 41 (T): HA 4.190 4.190 3.658 0.532 RESID 41 (T): C 176.400 176.400 174.489 1.911 RESID 41 (T): CA 61.937 61.937 65.438 -3.501 RESID 41 (T): CB 68.331 68.331 68.695 -0.364 RESID 41 (T): H 6.715 6.715 8.047 -1.332 RESID 42 (N): N 118.863 118.863 117.598 1.265 RESID 42 (N): HA 4.535 4.535 4.448 0.087 RESID 42 (N): C 173.764 173.764 175.767 -2.003 RESID 42 (N): CA 54.176 54.176 55.484 -1.308 RESID 42 (N): CB 41.715 41.715 37.887 3.828 RESID 42 (N): H 7.153 7.153 8.329 -1.176 RESID 43 (A): N 126.174 126.174 118.858 7.316 RESID 43 (A): HA 4.425 4.425 4.439 -0.014 RESID 43 (A): C 179.308 179.308 176.670 2.638 RESID 43 (A): CA 51.982 51.982 51.761 0.220 RESID 43 (A): CB 18.294 18.294 19.697 -1.403 RESID 43 (A): H 9.465 9.465 7.737 1.728 RESID 44 (H): N 126.251 126.251 115.006 11.245 RESID 44 (H): HA 3.827 3.827 4.333 -0.506 RESID 44 (H): C 177.407 177.407 175.574 1.833 RESID 44 (H): CA 61.025 61.025 57.181 3.844 RESID 44 (H): CB 28.630 28.630 27.340 1.290 RESID 44 (H): H 9.407 9.407 7.827 1.580 RESID 45 (K): N 114.990 114.990 120.090 -5.100 RESID 45 (K): HA 3.883 3.883 4.185 -0.302 RESID 45 (K): C 178.284 178.284 177.595 0.689 RESID 45 (K): CA 59.249 59.249 59.340 -0.091 RESID 45 (K): CB 31.834 31.834 32.602 -0.768 RESID 45 (K): H 8.960 8.960 8.188 0.772 RESID 46 (D): N 120.411 120.411 118.799 1.612 RESID 46 (D): HA 4.426 4.426 4.441 -0.015 RESID 46 (D): C 177.773 177.773 178.085 -0.312 RESID 46 (D): CA 57.016 57.016 57.156 -0.140 RESID 46 (D): CB 39.897 39.897 40.193 -0.296 RESID 46 (D): H 6.777 6.777 8.575 -1.798 RESID 47 (M): N 118.178 118.178 119.496 -1.318 RESID 47 (M): HA 3.879 3.879 4.027 -0.148 RESID 47 (M): C 179.499 179.499 177.673 1.826 RESID 47 (M): CA 56.052 56.052 59.076 -3.024 RESID 47 (M): CB 29.601 29.601 32.536 -2.935 RESID 47 (M): H 7.367 7.367 8.087 -0.720 RESID 48 (L): N 117.665 117.665 119.149 -1.484 RESID 48 (L): HA 3.847 3.847 3.868 -0.021 RESID 48 (L): C 179.843 179.843 178.888 0.955 RESID 48 (L): CA 57.580 57.580 57.519 0.062 RESID 48 (L): CB 40.953 40.953 41.435 -0.482 RESID 48 (L): H 7.672 7.672 7.583 0.089 RESID 49 (K): N 119.326 119.326 118.712 0.614 RESID 49 (K): HA 4.127 4.127 3.984 0.143 RESID 49 (K): C 179.684 179.684 179.009 0.675 RESID 49 (K): CA 58.799 58.799 59.560 -0.761 RESID 49 (K): CB 31.453 31.453 32.281 -0.827 RESID 49 (K): H 7.420 7.420 7.740 -0.320 RESID 50 (A): N 122.022 122.022 122.425 -0.403 RESID 50 (A): HA 4.043 4.043 3.604 0.439 RESID 50 (A): C 178.818 178.818 178.886 -0.068 RESID 50 (A): CA 55.169 55.169 54.755 0.414 RESID 50 (A): CB 17.300 17.300 17.504 -0.204 RESID 50 (A): H 7.551 7.551 7.529 0.022 RESID 51 (V): N 118.165 118.165 118.063 0.102 RESID 51 (V): HA 3.442 3.442 3.619 -0.177 RESID 51 (V): C 178.646 178.646 178.123 0.523 RESID 51 (V): CA 67.206 67.206 66.417 0.789 RESID 51 (V): CB 31.453 31.453 30.841 0.612 RESID 51 (V): H 7.226 7.226 7.533 -0.307 RESID 52 (D): N 122.298 122.298 120.659 1.639 RESID 52 (D): HA 4.371 4.371 4.322 0.049 RESID 52 (D): C 177.898 177.898 178.997 -1.099 RESID 52 (D): CA 57.571 57.571 57.166 0.405 RESID 52 (D): CB 40.386 40.386 40.243 0.143 RESID 52 (D): H 8.232 8.232 7.437 0.795 RESID 53 (F): N 121.541 121.541 119.869 1.672 RESID 53 (F): HA 4.321 4.321 4.120 0.201 RESID 53 (F): C 177.224 177.224 177.819 -0.595 RESID 53 (F): CA 61.080 61.080 61.913 -0.833 RESID 53 (F): CB 39.700 39.700 38.772 0.928 RESID 53 (F): H 8.240 8.240 8.091 0.149 RESID 54 (F): N 115.925 115.925 116.923 -0.998 RESID 54 (F): HA 3.655 3.655 4.251 -0.596 RESID 54 (F): C 178.269 178.269 177.272 0.997 RESID 54 (F): CA 64.200 64.200 59.913 4.287 RESID 54 (F): CB 38.578 38.578 37.993 0.585 RESID 54 (F): H 7.755 7.755 7.893 -0.138 RESID 55 (K): N 120.251 120.251 117.741 2.510 RESID 55 (K): HA 4.426 4.426 4.098 0.328 RESID 55 (K): C 181.484 181.484 178.216 3.268 RESID 55 (K): CA 59.629 59.629 58.705 0.924 RESID 55 (K): CB 31.739 31.739 32.497 -0.758 RESID 55 (K): H 8.213 8.213 7.468 0.745 RESID 56 (E): N 120.146 120.146 117.466 2.680 RESID 56 (E): HA 3.993 3.993 4.089 -0.096 RESID 56 (E): C 178.085 178.085 177.521 0.564 RESID 56 (E): CA 58.788 58.788 58.325 0.463 RESID 56 (E): CB 28.596 28.596 30.025 -1.429 RESID 56 (E): H 7.850 7.850 7.841 0.009 RESID 57 (K): N 115.940 115.940 118.832 -2.892 RESID 57 (K): HA 4.103 4.103 4.442 -0.339 RESID 57 (K): C 176.225 176.225 177.078 -0.853 RESID 57 (K): CA 54.572 54.572 55.014 -0.442 RESID 57 (K): CB 32.036 32.036 33.262 -1.226 RESID 57 (K): H 7.019 7.019 8.026 -1.007 RESID 58 (G): N 106.593 106.593 107.984 -1.391 RESID 58 (G): C 174.350 174.350 175.523 -1.173 RESID 58 (G): CA 45.500 45.500 45.191 0.309 RESID 58 (G): H 7.883 7.883 8.439 -0.556 RESID 59 (H): N 117.962 117.962 117.849 0.113 RESID 59 (H): HA 4.867 4.867 4.563 0.304 RESID 59 (H): C 173.271 173.271 174.711 -1.440 RESID 59 (H): CA 54.778 54.778 55.626 -0.848 RESID 59 (H): CB 31.685 31.685 28.387 3.298 RESID 59 (H): H 8.218 8.218 8.434 -0.216 RESID 60 (T): N 119.624 119.624 109.322 10.302 RESID 60 (T): HA 4.430 4.430 4.642 -0.212 RESID 60 (T): C 171.430 171.430 173.957 -2.527 RESID 60 (T): CA 63.480 63.480 60.581 2.899 RESID 60 (T): CB 69.761 69.761 71.592 -1.831 RESID 60 (T): H 8.780 8.780 7.228 1.552 RESID 61 (A): N 126.706 126.706 122.775 3.931 RESID 61 (A): HA 5.246 5.246 4.445 0.801 RESID 61 (A): C 174.753 174.753 176.397 -1.644 RESID 61 (A): CA 49.772 49.772 52.093 -2.321 RESID 61 (A): CB 22.889 22.889 21.288 1.601 RESID 61 (A): H 7.795 7.795 8.614 -0.819 RESID 62 (Y): N 117.859 117.859 117.157 0.702 RESID 62 (Y): C 173.431 173.431 173.806 -0.375 RESID 62 (Y): CA 56.647 56.647 57.794 -1.147 RESID 62 (Y): CB 40.549 40.549 42.833 -2.284 RESID 62 (Y): H 8.711 8.711 8.147 0.564 RESID 63 (L): N 125.044 125.044 123.679 1.365 RESID 63 (L): HA 5.411 5.411 5.037 0.374 RESID 63 (L): C 175.319 175.319 175.311 0.008 RESID 63 (L): CA 53.230 53.230 54.019 -0.789 RESID 63 (L): CB 45.701 45.701 44.791 0.910 RESID 63 (L): H 8.746 8.746 8.551 0.195 RESID 64 (D): N 125.463 125.463 125.210 0.253 RESID 64 (D): HA 5.199 5.199 5.026 0.173 RESID 64 (D): C 174.512 174.512 174.391 0.121 RESID 64 (D): CA 52.700 52.700 52.630 0.070 RESID 64 (D): CB 43.954 43.954 44.312 -0.358 RESID 64 (D): H 9.293 9.293 9.196 0.097 RESID 65 (E): N 120.711 120.711 118.966 1.745 RESID 65 (E): HA 5.067 5.067 4.425 0.642 RESID 65 (E): C 175.652 175.652 176.791 -1.139 RESID 65 (E): CA 55.643 55.643 56.767 -1.124 RESID 65 (E): CB 30.455 30.455 30.721 -0.266 RESID 65 (E): H 8.715 8.715 8.520 0.195 RESID 66 (V): N 122.936 122.936 118.595 4.341 RESID 66 (V): HA 4.430 4.430 4.189 0.241 RESID 66 (V): C 175.065 175.065 175.943 -0.878 RESID 66 (V): CA 60.991 60.991 61.173 -0.182 RESID 66 (V): CB 34.280 34.280 32.706 1.574 RESID 66 (V): H 9.156 9.156 8.695 0.461 RESID 67 (R): N 126.104 126.104 119.749 6.355 RESID 67 (R): HA 4.541 4.541 4.434 0.107 RESID 67 (R): C 176.708 176.708 176.999 -0.291 RESID 67 (R): CA 56.080 56.080 55.673 0.407 RESID 67 (R): CB 30.908 30.908 29.854 1.054 RESID 67 (R): H 8.734 8.734 8.630 0.104 RESID 68 (V): N 120.707 120.707 114.702 6.005 RESID 68 (V): HA 4.152 4.152 4.300 -0.148 RESID 68 (V): C 175.931 175.931 176.846 -0.915 RESID 68 (V): CA 62.776 62.776 63.394 -0.618 RESID 68 (V): CB 32.489 32.489 31.368 1.121 RESID 68 (V): H 8.384 8.384 7.840 0.544 RESID 69 (S): N 116.156 116.156 116.750 -0.594 RESID 69 (S): HA 4.693 4.693 4.323 0.370 RESID 69 (S): C 174.544 174.544 175.799 -1.255 RESID 69 (S): CA 57.754 57.754 61.248 -3.494 RESID 69 (S): CB 64.831 64.831 62.370 2.461 RESID 69 (S): H 8.067 8.067 8.420 -0.353 RESID 70 (T): N 110.753 110.753 111.274 -0.521 RESID 70 (T): HA 4.152 4.152 4.168 -0.016 RESID 70 (T): C 174.865 174.865 175.457 -0.592 RESID 70 (T): CA 63.831 63.831 64.474 -0.643 RESID 70 (T): CB 68.956 68.956 69.137 -0.181 RESID 70 (T): H 8.095 8.095 7.760 0.335 RESID 71 (D): N 121.817 121.817 120.237 1.580 RESID 71 (D): HA 4.590 4.590 4.632 -0.042 RESID 71 (D): C 176.746 176.746 177.341 -0.595 RESID 71 (D): CA 54.264 54.264 56.216 -1.952 RESID 71 (D): CB 41.425 41.425 41.131 0.294 RESID 71 (D): H 8.076 8.076 8.519 -0.443 RESID 72 (E): N 123.635 123.635 115.838 7.797 RESID 72 (E): HA 3.993 3.993 4.544 -0.551 RESID 72 (E): C 176.971 176.971 175.891 1.080 RESID 72 (E): CA 58.219 58.219 56.215 2.003 RESID 72 (E): CB 29.702 29.702 32.333 -2.631 RESID 72 (E): H 8.514 8.514 8.417 0.097 RESID 73 (K): N 117.857 117.857 115.525 2.332 RESID 73 (K): HA 4.643 4.643 4.046 0.597 RESID 73 (K): C 176.508 176.508 175.562 0.946 RESID 73 (K): CA 57.080 57.080 57.912 -0.832 RESID 73 (K): CB 32.203 32.203 31.233 0.970 RESID 73 (K): H 8.423 8.423 7.781 0.642 RESID 74 (D): N 120.580 120.580 117.702 2.878 RESID 74 (D): HA 4.758 4.758 4.548 0.210 RESID 74 (D): C 174.059 174.059 175.600 -1.541 RESID 74 (D): CA 53.279 53.279 55.571 -2.292 RESID 74 (D): CB 40.578 40.578 41.368 -0.790 RESID 74 (D): H 7.918 7.918 8.423 -0.505 RESID 75 (F): N 118.513 118.513 118.173 0.340 RESID 75 (F): HA 5.363 5.363 5.255 0.108 RESID 75 (F): C 173.038 173.038 175.606 -2.568 RESID 75 (F): CA 55.522 55.522 56.946 -1.424 RESID 75 (F): CB 41.714 41.714 40.663 1.051 RESID 75 (F): H 7.397 7.397 7.928 -0.531 RESID 76 (L): N 116.773 116.773 123.830 -7.057 RESID 76 (L): HA 4.643 4.643 4.706 -0.063 RESID 76 (L): C 177.553 177.553 176.071 1.482 RESID 76 (L): CA 53.619 53.619 54.714 -1.095 RESID 76 (L): CB 45.701 45.701 43.119 2.582 RESID 76 (L): H 8.774 8.774 8.995 -0.221 RESID 77 (Y): N 118.377 118.377 126.309 -7.932 RESID 77 (Y): HA 5.415 5.415 4.692 0.723 RESID 77 (Y): C 175.479 175.479 173.455 2.024 RESID 77 (Y): CA 58.391 58.391 56.322 2.069 RESID 77 (Y): CB 41.100 41.100 39.561 1.539 RESID 77 (Y): H 8.589 8.589 9.253 -0.664 RESID 78 (E): N 123.875 123.875 128.775 -4.900 RESID 78 (E): HA 4.973 4.973 4.680 0.293 RESID 78 (E): C 174.120 174.120 174.006 0.114 RESID 78 (E): CA 54.378 54.378 54.204 0.174 RESID 78 (E): CB 32.640 32.640 33.051 -0.411 RESID 78 (E): H 9.576 9.576 8.767 0.809 RESID 79 (L): N 128.661 128.661 126.629 2.032 RESID 79 (L): HA 5.289 5.289 4.427 0.862 RESID 79 (L): C 174.219 174.219 175.195 -0.976 RESID 79 (L): CA 53.149 53.149 53.460 -0.311 RESID 79 (L): CB 46.630 46.630 44.451 2.179 RESID 79 (L): H 9.139 9.139 8.835 0.304 RESID 80 (H): N 124.886 124.886 122.141 2.745 RESID 80 (H): HA 5.430 5.430 4.982 0.448 RESID 80 (H): C 173.346 173.346 175.242 -1.896 RESID 80 (H): CA 53.149 53.149 54.773 -1.624 RESID 80 (H): CB 30.768 30.768 31.648 -0.880 RESID 80 (H): H 8.897 8.897 8.732 0.165 RESID 81 (I): N 125.173 125.173 120.822 4.351 RESID 81 (I): HA 4.290 4.290 3.690 0.600 RESID 81 (I): C 174.600 174.600 174.537 0.063 RESID 81 (I): CA 60.500 60.500 61.985 -1.485 RESID 81 (I): CB 39.700 39.700 35.764 3.937 RESID 81 (I): H 8.909 8.909 8.633 0.276 N HA C CA CB H RESID 3 (M): 3.909 -0.392 -0.771 1.115 0.144 0.274 RESID 4 (K): 2.497 0.338 0.931 -0.771 2.530 0.224 RESID 5 (L): 7.748 -0.849 0.544 0.347 0.329 0.803 RESID 6 (V): 0.247 0.189 3.532 2.107 0.425 0.452 RESID 7 (L): -6.115 -0.283 ----- 9.176 -9.298 0.677 RESID 8 (A): ----- ----- -0.608 -0.414 0.895 ----- RESID 9 (K): -4.920 0.220 -2.049 -2.882 0.490 -0.251 RESID 10 (N): 2.293 0.169 -0.877 -2.404 0.249 0.192 RESID 11 (T): 4.651 -0.215 -1.377 -0.250 0.077 -0.032 RESID 12 (R): 0.525 -0.158 0.472 0.475 -0.655 0.624 RESID 13 (K): 1.792 -0.154 0.143 -0.278 2.044 0.157 RESID 14 (S): 0.444 0.008 -1.071 -0.145 0.112 -0.382 RESID 15 (D): 1.475 -0.147 -0.177 0.272 1.026 -0.218 RESID 16 (A): 0.287 0.418 -0.373 -1.772 0.065 -0.132 RESID 17 (K): 2.569 0.389 -1.107 -0.881 2.113 0.747 RESID 18 (S): 4.308 1.419 -0.979 -2.448 2.333 -0.708 RESID 19 (V): -1.998 -0.089 -2.212 -6.331 4.087 1.632 RESID 20 (E): 1.134 0.694 0.255 -4.917 2.030 0.104 RESID 21 (L): 4.433 -0.572 -0.406 0.850 -3.094 1.130 RESID 22 (E): -4.000 0.013 0.127 0.447 -0.541 1.142 RESID 23 (D): -2.302 0.053 0.207 0.132 -0.040 -1.304 RESID 24 (L): -0.972 0.232 0.103 -0.760 -0.285 -0.883 RESID 25 (Y): -0.771 0.913 0.177 1.815 -0.428 0.897 RESID 26 (H): -0.361 -0.151 -1.285 0.135 -2.184 -0.396 RESID 27 (E): -0.536 0.335 0.431 0.748 -0.053 -0.742 RESID 28 (F): 0.281 0.769 0.751 -0.529 0.389 0.733 RESID 29 (S): 0.279 0.024 -0.389 0.753 0.131 0.492 RESID 30 (E): -2.780 -0.049 0.821 0.064 -0.948 0.551 RESID 31 (D): -1.427 -0.009 2.065 1.137 -3.290 -0.760 RESID 32 (K): -6.625 -0.549 -0.201 0.420 -5.389 -1.199 RESID 33 (R): -4.365 -0.402 0.716 0.967 -3.227 -1.190 RESID 34 (S): 1.647 0.541 0.217 0.988 -0.318 -0.068 RESID 35 (I): 4.857 -0.045 0.740 1.004 -0.918 -1.716 RESID 36 (F): 5.524 -1.340 -1.832 0.230 2.489 -0.360 RESID 37 (Y): -6.357 0.430 1.764 0.243 -0.528 -1.127 RESID 38 (F): -11.304 0.241 1.682 1.794 2.573 0.650 RESID 39 (A): -6.579 -0.418 2.573 1.164 -3.796 -1.028 RESID 40 (P): ----- ----- -1.841 1.381 -1.412 ----- RESID 41 (T): -11.644 0.532 1.911 -3.501 -0.364 -1.332 RESID 42 (N): 1.265 0.087 -2.003 -1.308 3.828 -1.176 RESID 43 (A): 7.316 -0.014 2.638 0.220 -1.403 1.728 RESID 44 (H): 11.245 -0.506 1.833 3.844 1.290 1.580 RESID 45 (K): -5.100 -0.302 0.689 -0.091 -0.768 0.772 RESID 46 (D): 1.612 -0.015 -0.312 -0.140 -0.296 -1.798 RESID 47 (M): -1.318 -0.148 1.826 -3.024 -2.935 -0.720 RESID 48 (L): -1.484 -0.021 0.955 0.062 -0.482 0.089 RESID 49 (K): 0.614 0.143 0.675 -0.761 -0.827 -0.320 RESID 50 (A): -0.403 0.439 -0.068 0.414 -0.204 0.022 RESID 51 (V): 0.102 -0.177 0.523 0.789 0.612 -0.307 RESID 52 (D): 1.639 0.049 -1.099 0.405 0.143 0.795 RESID 53 (F): 1.672 0.201 -0.595 -0.833 0.928 0.149 RESID 54 (F): -0.998 -0.596 0.997 4.287 0.585 -0.138 RESID 55 (K): 2.510 0.328 3.268 0.924 -0.758 0.745 RESID 56 (E): 2.680 -0.096 0.564 0.463 -1.429 0.009 RESID 57 (K): -2.892 -0.339 -0.853 -0.442 -1.226 -1.007 RESID 58 (G): -1.391 ----- -1.173 0.309 ----- -0.556 RESID 59 (H): 0.113 0.304 -1.440 -0.848 3.298 -0.216 RESID 60 (T): 10.302 -0.212 -2.527 2.899 -1.831 1.552 RESID 61 (A): 3.931 0.801 -1.644 -2.321 1.601 -0.819 RESID 62 (Y): 0.702 ----- -0.375 -1.147 -2.284 0.564 RESID 63 (L): 1.365 0.374 0.008 -0.789 0.910 0.195 RESID 64 (D): 0.253 0.173 0.121 0.070 -0.358 0.097 RESID 65 (E): 1.745 0.642 -1.139 -1.124 -0.266 0.195 RESID 66 (V): 4.341 0.241 -0.878 -0.182 1.574 0.461 RESID 67 (R): 6.355 0.107 -0.291 0.407 1.054 0.104 RESID 68 (V): 6.005 -0.148 -0.915 -0.618 1.121 0.544 RESID 69 (S): -0.594 0.370 -1.255 -3.494 2.461 -0.353 RESID 70 (T): -0.521 -0.016 -0.592 -0.643 -0.181 0.335 RESID 71 (D): 1.580 -0.042 -0.595 -1.952 0.294 -0.443 RESID 72 (E): 7.797 -0.551 1.080 2.003 -2.631 0.097 RESID 73 (K): 2.332 0.597 0.946 -0.832 0.970 0.642 RESID 74 (D): 2.878 0.210 -1.541 -2.292 -0.790 -0.505 RESID 75 (F): 0.340 0.108 -2.568 -1.424 1.051 -0.531 RESID 76 (L): -7.057 -0.063 1.482 -1.095 2.582 -0.221 RESID 77 (Y): -7.932 0.723 2.024 2.069 1.539 -0.664 RESID 78 (E): -4.900 0.293 0.114 0.174 -0.411 0.809 RESID 79 (L): 2.032 0.862 -0.976 -0.311 2.179 0.304 RESID 80 (H): 2.745 0.448 -1.896 -1.624 -0.880 0.165 RESID 81 (I): 4.351 0.600 0.063 -1.485 3.937 0.276 DATA CS_STAT_INFO N RMS: 4.295 ppm Count: 78 Average Difference: -0.417 +/- 4.302 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 78 Average Difference: -0.094 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 79 Average Difference: 0.029 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 2.006 ppm Count: 80 Average Difference: 0.160 +/- 2.012 ppm DATA CS_STAT_INFO CB RMS: 2.061 ppm Count: 79 Average Difference: 0.005 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 78 Average Difference: -0.003 +/- 0.767 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): N 120.430 120.430 125.945 -5.515 RESID 2 (H): HA 4.735 4.735 5.008 -0.273 RESID 2 (H): C 173.884 173.884 174.408 -0.524 RESID 2 (H): CA 55.052 55.052 56.648 -1.595 RESID 2 (H): CB 28.666 28.666 30.732 -2.066 RESID 2 (H): H 8.678 8.678 8.677 0.001 RESID 3 (M): N 122.377 122.377 123.861 -1.484 RESID 3 (M): HA 4.207 4.207 4.620 -0.413 RESID 3 (M): C 174.584 174.584 175.205 -0.621 RESID 3 (M): CA 56.550 56.550 54.999 1.551 RESID 3 (M): CB 33.426 33.426 34.077 -0.651 RESID 3 (M): H 8.240 8.240 8.312 -0.072 RESID 4 (K): N 123.568 123.568 117.917 5.651 RESID 4 (K): HA 4.839 4.839 3.804 1.036 RESID 4 (K): C 175.906 175.906 174.469 1.437 RESID 4 (K): CA 54.800 54.800 56.781 -1.981 RESID 4 (K): CB 34.900 34.900 29.509 5.391 RESID 4 (K): H 8.351 8.351 7.125 1.226 RESID 5 (L): N 123.568 123.568 112.577 10.991 RESID 5 (L): HA 4.839 4.839 5.591 -0.752 RESID 5 (L): C 175.900 175.900 175.855 0.045 RESID 5 (L): CA 53.350 53.350 52.227 1.123 RESID 5 (L): CB 45.900 45.900 45.915 -0.015 RESID 5 (L): H 8.281 8.281 7.342 0.939 RESID 6 (V): N 121.564 121.564 120.734 0.830 RESID 6 (V): HA 4.426 4.426 4.235 0.191 RESID 6 (V): C 178.200 178.200 174.853 3.347 RESID 6 (V): CA 63.200 63.200 60.546 2.654 RESID 6 (V): CB 33.200 33.200 33.057 0.143 RESID 6 (V): H 9.276 9.276 8.543 0.733 RESID 7 (L): N 121.564 121.564 127.598 -6.034 RESID 7 (L): HA 4.426 4.426 5.228 -0.802 RESID 7 (L): CA 63.200 63.200 53.230 9.970 RESID 7 (L): CB 33.200 33.200 44.236 -11.036 RESID 7 (L): H 9.276 9.276 8.572 0.704 RESID 8 (A): C 177.040 177.040 178.141 -1.101 RESID 8 (A): CA 51.701 51.701 52.727 -1.026 RESID 8 (A): CB 20.864 20.864 19.770 1.094 RESID 9 (K): N 119.845 119.845 125.023 -5.178 RESID 9 (K): HA 4.128 4.128 3.919 0.209 RESID 9 (K): C 176.075 176.075 178.399 -2.324 RESID 9 (K): CA 56.761 56.761 59.757 -2.995 RESID 9 (K): CB 32.919 32.919 32.603 0.315 RESID 9 (K): H 8.545 8.545 8.669 -0.124 RESID 10 (N): N 119.279 119.279 117.587 1.692 RESID 10 (N): HA 4.645 4.645 4.542 0.103 RESID 10 (N): C 175.443 175.443 177.707 -2.264 RESID 10 (N): CA 53.657 53.657 55.800 -2.143 RESID 10 (N): CB 38.777 38.777 37.847 0.930 RESID 10 (N): H 8.592 8.592 8.739 -0.147 RESID 11 (T): N 111.876 111.876 114.446 -2.570 RESID 11 (T): HA 4.311 4.311 4.127 0.184 RESID 11 (T): C 174.666 174.666 174.968 -0.302 RESID 11 (T): CA 62.044 62.044 65.482 -3.438 RESID 11 (T): CB 69.895 69.895 68.996 0.899 RESID 11 (T): H 8.058 8.058 8.319 -0.261 RESID 12 (R): N 121.152 121.152 119.035 2.117 RESID 12 (R): HA 4.262 4.262 4.364 -0.102 RESID 12 (R): C 176.714 176.714 175.991 0.723 RESID 12 (R): CA 56.822 56.822 56.210 0.612 RESID 12 (R): CB 30.702 30.702 31.537 -0.835 RESID 12 (R): H 8.291 8.291 7.709 0.582 RESID 13 (K): N 120.459 120.459 119.319 1.140 RESID 13 (K): HA 3.896 3.896 4.072 -0.176 RESID 13 (K): C 176.682 176.682 176.226 0.456 RESID 13 (K): CA 56.978 56.978 57.271 -0.293 RESID 13 (K): CB 32.498 32.498 30.529 1.969 RESID 13 (K): H 8.286 8.286 8.567 -0.281 RESID 14 (S): N 114.568 114.568 115.502 -0.934 RESID 14 (S): HA 4.371 4.371 4.362 0.009 RESID 14 (S): C 173.990 173.990 175.039 -1.049 RESID 14 (S): CA 58.617 58.617 59.275 -0.658 RESID 14 (S): CB 63.933 63.933 63.586 0.347 RESID 14 (S): H 7.957 7.957 8.280 -0.323 RESID 15 (D): N 121.565 121.565 119.945 1.620 RESID 15 (D): HA 4.601 4.601 4.736 -0.135 RESID 15 (D): C 175.684 175.684 176.997 -1.313 RESID 15 (D): CA 54.149 54.149 53.868 0.281 RESID 15 (D): CB 41.229 41.229 40.012 1.217 RESID 15 (D): H 8.166 8.166 8.442 -0.276 RESID 16 (A): N 124.173 124.173 123.276 0.897 RESID 16 (A): HA 4.371 4.371 4.033 0.338 RESID 16 (A): C 177.184 177.184 177.636 -0.452 RESID 16 (A): CA 52.337 52.337 54.263 -1.926 RESID 16 (A): CB 19.359 19.359 18.715 0.644 RESID 16 (A): H 8.163 8.163 8.239 -0.076 RESID 17 (K): N 121.152 121.152 119.295 1.857 RESID 17 (K): HA 4.426 4.426 4.268 0.158 RESID 17 (K): C 175.488 175.488 175.903 -0.415 RESID 17 (K): CA 56.205 56.205 56.399 -0.194 RESID 17 (K): CB 34.296 34.296 30.879 3.417 RESID 17 (K): H 8.363 8.363 8.520 -0.157 RESID 18 (S): N 116.448 116.448 116.399 0.049 RESID 18 (S): HA 5.355 5.355 4.537 0.818 RESID 18 (S): C 173.887 173.887 175.780 -1.893 RESID 18 (S): CA 57.248 57.248 58.957 -1.709 RESID 18 (S): CB 64.962 64.962 64.863 0.099 RESID 18 (S): H 8.206 8.206 8.598 -0.392 RESID 19 (V): N 117.867 117.867 122.948 -5.081 RESID 19 (V): HA 3.620 3.620 3.696 -0.076 RESID 19 (V): C 174.169 174.169 177.566 -3.397 RESID 19 (V): CA 59.546 59.546 65.634 -6.088 RESID 19 (V): CB 35.902 35.902 31.077 4.825 RESID 19 (V): H 9.086 9.086 7.706 1.380 RESID 20 (E): N 120.843 120.843 119.998 0.845 RESID 20 (E): HA 4.868 4.868 4.199 0.669 RESID 20 (E): C 178.747 178.747 179.100 -0.353 RESID 20 (E): CA 54.552 54.552 59.450 -4.898 RESID 20 (E): CB 31.099 31.099 29.015 2.084 RESID 20 (E): H 8.841 8.841 8.584 0.257 RESID 21 (L): N 122.653 122.653 120.732 1.921 RESID 21 (L): HA 3.443 3.443 3.934 -0.491 RESID 21 (L): C 178.799 178.799 179.120 -0.321 RESID 21 (L): CA 58.707 58.707 57.737 0.970 RESID 21 (L): CB 38.571 38.571 41.619 -3.048 RESID 21 (L): H 8.744 8.744 7.568 1.176 RESID 22 (E): N 115.392 115.392 119.362 -3.970 RESID 22 (E): HA 3.989 3.989 3.669 0.320 RESID 22 (E): C 179.328 179.328 178.326 1.002 RESID 22 (E): CA 60.080 60.080 59.208 0.872 RESID 22 (E): CB 28.834 28.834 29.386 -0.552 RESID 22 (E): H 8.744 8.744 7.650 1.094 RESID 23 (D): N 118.597 118.597 120.851 -2.254 RESID 23 (D): HA 4.611 4.611 4.541 0.070 RESID 23 (D): C 179.139 179.139 179.041 0.098 RESID 23 (D): CA 57.519 57.519 57.334 0.185 RESID 23 (D): CB 40.442 40.442 40.620 -0.178 RESID 23 (D): H 7.098 7.098 8.347 -1.249 RESID 24 (L): N 119.869 119.869 120.813 -0.944 RESID 24 (L): HA 3.934 3.934 3.849 0.085 RESID 24 (L): C 179.045 179.045 179.016 0.029 RESID 24 (L): CA 57.549 57.549 58.348 -0.799 RESID 24 (L): CB 41.550 41.550 41.720 -0.170 RESID 24 (L): H 7.576 7.576 8.577 -1.001 RESID 25 (Y): N 118.100 118.100 119.289 -1.189 RESID 25 (Y): HA 4.367 4.367 4.558 -0.191 RESID 25 (Y): C 177.945 177.945 178.046 -0.101 RESID 25 (Y): CA 62.606 62.606 61.956 0.650 RESID 25 (Y): CB 37.948 37.948 38.669 -0.721 RESID 25 (Y): H 8.320 8.320 7.463 0.857 RESID 26 (H): N 119.440 119.440 118.615 0.825 RESID 26 (H): HA 4.371 4.371 4.343 0.028 RESID 26 (H): C 176.559 176.559 178.154 -1.595 RESID 26 (H): CA 59.519 59.519 58.593 0.927 RESID 26 (H): CB 28.128 28.128 30.314 -2.186 RESID 26 (H): H 8.383 8.383 8.520 -0.137 RESID 27 (E): N 119.915 119.915 120.607 -0.692 RESID 27 (E): HA 4.258 4.258 4.270 -0.012 RESID 27 (E): C 179.163 179.163 178.899 0.264 RESID 27 (E): CA 60.075 60.075 59.228 0.847 RESID 27 (E): CB 29.535 29.535 29.998 -0.463 RESID 27 (E): H 8.288 8.288 8.967 -0.679 RESID 28 (F): N 120.500 120.500 120.292 0.208 RESID 28 (F): HA 4.972 4.972 4.843 0.129 RESID 28 (F): C 177.386 177.386 177.130 0.256 RESID 28 (F): CA 60.401 60.401 59.852 0.549 RESID 28 (F): CB 39.568 39.568 39.089 0.479 RESID 28 (F): H 8.568 8.568 8.361 0.207 RESID 29 (S): N 114.306 114.306 114.863 -0.557 RESID 29 (S): HA 4.288 4.288 3.485 0.803 RESID 29 (S): C 175.656 175.656 176.355 -0.699 RESID 29 (S): CA 61.058 61.058 59.950 1.108 RESID 29 (S): CB 63.555 63.555 62.912 0.643 RESID 29 (S): H 8.479 8.479 7.174 1.305 RESID 30 (E): N 118.322 118.322 120.249 -1.927 RESID 30 (E): HA 4.092 4.092 4.199 -0.107 RESID 30 (E): C 177.312 177.312 176.696 0.616 RESID 30 (E): CA 57.580 57.580 57.615 -0.035 RESID 30 (E): CB 29.577 29.577 30.577 -1.000 RESID 30 (E): H 8.428 8.428 8.043 0.385 RESID 31 (D): N 115.630 115.630 116.644 -1.014 RESID 31 (D): HA 4.810 4.810 4.915 -0.105 RESID 31 (D): C 175.723 175.723 173.988 1.735 RESID 31 (D): CA 53.974 53.974 52.844 1.130 RESID 31 (D): CB 40.818 40.818 43.176 -2.358 RESID 31 (D): H 7.303 7.303 8.013 -0.710 RESID 32 (K): N 114.357 114.357 118.313 -3.956 RESID 32 (K): HA 3.827 3.827 4.573 -0.746 RESID 32 (K): C 175.716 175.716 175.716 0.000 RESID 32 (K): CA 56.162 56.162 55.554 0.608 RESID 32 (K): CB 28.381 28.381 33.945 -5.564 RESID 32 (K): H 7.148 7.148 8.442 -1.294 RESID 33 (R): N 120.929 120.929 122.763 -1.834 RESID 33 (R): HA 4.201 4.201 4.641 -0.440 RESID 33 (R): C 173.982 173.982 173.753 0.229 RESID 33 (R): CA 56.194 56.194 54.852 1.342 RESID 33 (R): CB 30.642 30.642 35.259 -4.617 RESID 33 (R): H 7.388 7.388 9.020 -1.632 RESID 34 (S): N 115.867 115.867 113.300 2.567 RESID 34 (S): HA 5.355 5.355 4.840 0.515 RESID 34 (S): C 172.754 172.754 172.634 0.120 RESID 34 (S): CA 58.236 58.236 57.106 1.130 RESID 34 (S): CB 65.212 65.212 65.945 -0.733 RESID 34 (S): H 8.173 8.173 8.327 -0.154 RESID 35 (I): N 119.621 119.621 113.357 6.264 RESID 35 (I): HA 4.863 4.863 4.871 -0.008 RESID 35 (I): C 174.069 174.069 173.196 0.873 RESID 35 (I): CA 59.956 59.956 59.369 0.587 RESID 35 (I): CB 40.655 40.655 41.553 -0.898 RESID 35 (I): H 6.779 6.779 8.535 -1.756 RESID 36 (F): N 124.305 124.305 118.517 5.788 RESID 36 (F): HA 4.453 4.453 5.643 -1.190 RESID 36 (F): C 173.204 173.204 175.235 -2.031 RESID 36 (F): CA 56.416 56.416 56.224 0.192 RESID 36 (F): CB 44.817 44.817 42.715 2.102 RESID 36 (F): H 8.411 8.411 8.528 -0.117 RESID 37 (Y): N 118.743 118.743 122.817 -4.074 RESID 37 (Y): HA 5.570 5.570 5.186 0.384 RESID 37 (Y): C 175.455 175.455 174.985 0.470 RESID 37 (Y): CA 56.518 56.518 56.626 -0.108 RESID 37 (Y): CB 40.991 40.991 40.323 0.668 RESID 37 (Y): H 8.353 8.353 9.717 -1.364 RESID 38 (F): N 119.236 119.236 126.105 -6.869 RESID 38 (F): HA 5.160 5.160 4.930 0.230 RESID 38 (F): C 174.650 174.650 173.404 1.246 RESID 38 (F): CA 56.842 56.842 55.442 1.400 RESID 38 (F): CB 42.619 42.619 40.521 2.098 RESID 38 (F): H 9.756 9.756 9.214 0.542 RESID 39 (A): N 122.516 122.516 129.667 -7.151 RESID 39 (A): HA 4.540 4.540 4.734 -0.194 RESID 39 (A): C 177.042 177.042 174.035 3.007 RESID 39 (A): CA 50.843 50.843 49.311 1.532 RESID 39 (A): CB 18.578 18.578 22.109 -3.531 RESID 39 (A): H 7.738 7.738 8.587 -0.849 RESID 40 (P): C 175.411 175.411 177.010 -1.599 RESID 40 (P): CA 64.288 64.288 62.810 1.478 RESID 40 (P): CB 31.104 31.104 32.365 -1.261 RESID 41 (T): N 105.878 105.878 117.994 -12.116 RESID 41 (T): HA 4.190 4.190 3.683 0.507 RESID 41 (T): C 176.400 176.400 175.433 0.967 RESID 41 (T): CA 61.937 61.937 64.708 -2.771 RESID 41 (T): CB 68.331 68.331 68.653 -0.322 RESID 41 (T): H 6.715 6.715 8.192 -1.477 RESID 42 (N): N 118.863 118.863 118.207 0.656 RESID 42 (N): HA 4.535 4.535 4.446 0.089 RESID 42 (N): C 173.764 173.764 176.147 -2.383 RESID 42 (N): CA 54.176 54.176 55.874 -1.698 RESID 42 (N): CB 41.715 41.715 37.560 4.155 RESID 42 (N): H 7.153 7.153 8.391 -1.238 RESID 43 (A): N 126.174 126.174 120.289 5.885 RESID 43 (A): HA 4.425 4.425 4.348 0.077 RESID 43 (A): C 179.308 179.308 176.862 2.446 RESID 43 (A): CA 51.982 51.982 52.467 -0.485 RESID 43 (A): CB 18.294 18.294 19.390 -1.096 RESID 43 (A): H 9.465 9.465 7.904 1.561 RESID 44 (H): N 126.251 126.251 115.278 10.973 RESID 44 (H): HA 3.827 3.827 4.257 -0.430 RESID 44 (H): C 177.407 177.407 174.930 2.477 RESID 44 (H): CA 61.025 61.025 56.958 4.067 RESID 44 (H): CB 28.630 28.630 27.314 1.316 RESID 44 (H): H 9.407 9.407 8.025 1.382 RESID 45 (K): N 114.990 114.990 119.305 -4.315 RESID 45 (K): HA 3.883 3.883 4.231 -0.348 RESID 45 (K): C 178.284 178.284 176.977 1.307 RESID 45 (K): CA 59.249 59.249 57.859 1.389 RESID 45 (K): CB 31.834 31.834 32.997 -1.163 RESID 45 (K): H 8.960 8.960 7.924 1.036 RESID 46 (D): N 120.411 120.411 119.842 0.569 RESID 46 (D): HA 4.426 4.426 4.437 -0.011 RESID 46 (D): C 177.773 177.773 178.189 -0.416 RESID 46 (D): CA 57.016 57.016 57.436 -0.420 RESID 46 (D): CB 39.897 39.897 39.602 0.295 RESID 46 (D): H 6.777 6.777 8.365 -1.588 RESID 47 (M): N 118.178 118.178 118.847 -0.669 RESID 47 (M): HA 3.879 3.879 4.226 -0.347 RESID 47 (M): C 179.499 179.499 177.824 1.675 RESID 47 (M): CA 56.052 56.052 59.051 -2.999 RESID 47 (M): CB 29.601 29.601 32.706 -3.105 RESID 47 (M): H 7.367 7.367 7.814 -0.447 RESID 48 (L): N 117.665 117.665 119.144 -1.479 RESID 48 (L): HA 3.847 3.847 3.905 -0.058 RESID 48 (L): C 179.843 179.843 178.279 1.564 RESID 48 (L): CA 57.580 57.580 57.735 -0.155 RESID 48 (L): CB 40.953 40.953 41.538 -0.585 RESID 48 (L): H 7.672 7.672 7.746 -0.074 RESID 49 (K): N 119.326 119.326 118.385 0.941 RESID 49 (K): HA 4.127 4.127 3.477 0.650 RESID 49 (K): C 179.684 179.684 178.234 1.450 RESID 49 (K): CA 58.799 58.799 59.089 -0.290 RESID 49 (K): CB 31.453 31.453 31.813 -0.360 RESID 49 (K): H 7.420 7.420 7.456 -0.036 RESID 50 (A): N 122.022 122.022 122.679 -0.657 RESID 50 (A): HA 4.043 4.043 3.665 0.378 RESID 50 (A): C 178.818 178.818 178.627 0.191 RESID 50 (A): CA 55.169 55.169 54.663 0.506 RESID 50 (A): CB 17.300 17.300 17.893 -0.593 RESID 50 (A): H 7.551 7.551 7.490 0.061 RESID 51 (V): N 118.165 118.165 117.639 0.526 RESID 51 (V): HA 3.442 3.442 3.476 -0.034 RESID 51 (V): C 178.646 178.646 178.087 0.559 RESID 51 (V): CA 67.206 67.206 66.234 0.972 RESID 51 (V): CB 31.453 31.453 30.776 0.677 RESID 51 (V): H 7.226 7.226 7.254 -0.028 RESID 52 (D): N 122.298 122.298 120.376 1.922 RESID 52 (D): HA 4.371 4.371 4.298 0.073 RESID 52 (D): C 177.898 177.898 179.003 -1.105 RESID 52 (D): CA 57.571 57.571 57.022 0.549 RESID 52 (D): CB 40.386 40.386 40.146 0.240 RESID 52 (D): H 8.232 8.232 7.253 0.979 RESID 53 (F): N 121.541 121.541 119.685 1.856 RESID 53 (F): HA 4.321 4.321 4.217 0.104 RESID 53 (F): C 177.224 177.224 178.046 -0.822 RESID 53 (F): CA 61.080 61.080 59.179 1.901 RESID 53 (F): CB 39.700 39.700 37.913 1.786 RESID 53 (F): H 8.240 8.240 7.687 0.553 RESID 54 (F): N 115.925 115.925 116.976 -1.051 RESID 54 (F): HA 3.655 3.655 4.173 -0.518 RESID 54 (F): C 178.269 178.269 177.442 0.827 RESID 54 (F): CA 64.200 64.200 59.845 4.355 RESID 54 (F): CB 38.578 38.578 37.707 0.871 RESID 54 (F): H 7.755 7.755 7.779 -0.024 RESID 55 (K): N 120.251 120.251 117.748 2.503 RESID 55 (K): HA 4.426 4.426 4.088 0.338 RESID 55 (K): C 181.484 181.484 178.472 3.012 RESID 55 (K): CA 59.629 59.629 58.826 0.803 RESID 55 (K): CB 31.739 31.739 32.392 -0.653 RESID 55 (K): H 8.213 8.213 7.435 0.778 RESID 56 (E): N 120.146 120.146 117.881 2.265 RESID 56 (E): HA 3.993 3.993 4.174 -0.181 RESID 56 (E): C 178.085 178.085 177.534 0.551 RESID 56 (E): CA 58.788 58.788 58.546 0.242 RESID 56 (E): CB 28.596 28.596 30.279 -1.683 RESID 56 (E): H 7.850 7.850 7.920 -0.070 RESID 57 (K): N 115.940 115.940 118.302 -2.362 RESID 57 (K): HA 4.103 4.103 4.667 -0.564 RESID 57 (K): C 176.225 176.225 177.682 -1.457 RESID 57 (K): CA 54.572 54.572 55.127 -0.555 RESID 57 (K): CB 32.036 32.036 34.111 -2.075 RESID 57 (K): H 7.019 7.019 8.034 -1.015 RESID 58 (G): N 106.593 106.593 111.146 -4.553 RESID 58 (G): C 174.350 174.350 175.247 -0.897 RESID 58 (G): CA 45.500 45.500 46.043 -0.543 RESID 58 (G): H 7.883 7.883 9.090 -1.207 RESID 59 (H): N 117.962 117.962 120.053 -2.091 RESID 59 (H): HA 4.867 4.867 4.492 0.375 RESID 59 (H): C 173.271 173.271 174.592 -1.321 RESID 59 (H): CA 54.778 54.778 55.654 -0.876 RESID 59 (H): CB 31.685 31.685 29.041 2.644 RESID 59 (H): H 8.218 8.218 7.787 0.431 RESID 60 (T): N 119.624 119.624 108.983 10.641 RESID 60 (T): HA 4.430 4.430 4.382 0.048 RESID 60 (T): C 171.430 171.430 173.593 -2.163 RESID 60 (T): CA 63.480 63.480 60.096 3.384 RESID 60 (T): CB 69.761 69.761 71.045 -1.284 RESID 60 (T): H 8.780 8.780 7.251 1.529 RESID 61 (A): N 126.706 126.706 122.075 4.631 RESID 61 (A): HA 5.246 5.246 4.232 1.014 RESID 61 (A): C 174.753 174.753 175.496 -0.743 RESID 61 (A): CA 49.772 49.772 52.383 -2.611 RESID 61 (A): CB 22.889 22.889 20.748 2.141 RESID 61 (A): H 7.795 7.795 8.112 -0.317 RESID 62 (Y): N 117.859 117.859 116.948 0.911 RESID 62 (Y): C 173.431 173.431 173.830 -0.399 RESID 62 (Y): CA 56.647 56.647 57.255 -0.608 RESID 62 (Y): CB 40.549 40.549 42.523 -1.974 RESID 62 (Y): H 8.711 8.711 8.120 0.591 RESID 63 (L): N 125.044 125.044 123.196 1.848 RESID 63 (L): HA 5.411 5.411 4.756 0.655 RESID 63 (L): C 175.319 175.319 174.935 0.384 RESID 63 (L): CA 53.230 53.230 54.057 -0.827 RESID 63 (L): CB 45.701 45.701 44.442 1.259 RESID 63 (L): H 8.746 8.746 8.384 0.362 RESID 64 (D): N 125.463 125.463 126.000 -0.537 RESID 64 (D): HA 5.199 5.199 5.025 0.174 RESID 64 (D): C 174.512 174.512 174.596 -0.084 RESID 64 (D): CA 52.700 52.700 52.387 0.313 RESID 64 (D): CB 43.954 43.954 44.310 -0.356 RESID 64 (D): H 9.293 9.293 9.028 0.265 RESID 65 (E): N 120.711 120.711 119.438 1.273 RESID 65 (E): HA 5.067 5.067 4.301 0.766 RESID 65 (E): C 175.652 175.652 176.298 -0.646 RESID 65 (E): CA 55.643 55.643 57.053 -1.410 RESID 65 (E): CB 30.455 30.455 30.538 -0.083 RESID 65 (E): H 8.715 8.715 8.523 0.192 RESID 66 (V): N 122.936 122.936 120.560 2.376 RESID 66 (V): HA 4.430 4.430 4.090 0.340 RESID 66 (V): C 175.065 175.065 175.865 -0.800 RESID 66 (V): CA 60.991 60.991 61.638 -0.647 RESID 66 (V): CB 34.280 34.280 32.691 1.589 RESID 66 (V): H 9.156 9.156 8.426 0.730 RESID 67 (R): N 126.104 126.104 126.688 -0.584 RESID 67 (R): HA 4.541 4.541 4.414 0.127 RESID 67 (R): C 176.708 176.708 175.817 0.891 RESID 67 (R): CA 56.080 56.080 55.614 0.466 RESID 67 (R): CB 30.908 30.908 28.684 2.224 RESID 67 (R): H 8.734 8.734 8.691 0.043 RESID 68 (V): N 120.707 120.707 113.661 7.046 RESID 68 (V): HA 4.152 4.152 4.541 -0.389 RESID 68 (V): C 175.931 175.931 175.171 0.760 RESID 68 (V): CA 62.776 62.776 61.458 1.318 RESID 68 (V): CB 32.489 32.489 31.880 0.609 RESID 68 (V): H 8.384 8.384 7.972 0.412 RESID 69 (S): N 116.156 116.156 115.546 0.610 RESID 69 (S): HA 4.693 4.693 4.898 -0.205 RESID 69 (S): C 174.544 174.544 175.489 -0.945 RESID 69 (S): CA 57.754 57.754 57.999 -0.245 RESID 69 (S): CB 64.831 64.831 63.464 1.367 RESID 69 (S): H 8.067 8.067 8.164 -0.097 RESID 70 (T): N 110.753 110.753 114.123 -3.370 RESID 70 (T): HA 4.152 4.152 4.302 -0.150 RESID 70 (T): C 174.865 174.865 175.284 -0.419 RESID 70 (T): CA 63.831 63.831 64.067 -0.236 RESID 70 (T): CB 68.956 68.956 69.070 -0.114 RESID 70 (T): H 8.095 8.095 7.891 0.204 RESID 71 (D): N 121.817 121.817 121.095 0.722 RESID 71 (D): HA 4.590 4.590 4.578 0.012 RESID 71 (D): C 176.746 176.746 176.995 -0.249 RESID 71 (D): CA 54.264 54.264 56.204 -1.940 RESID 71 (D): CB 41.425 41.425 40.886 0.539 RESID 71 (D): H 8.076 8.076 8.413 -0.337 RESID 72 (E): N 123.635 123.635 115.313 8.322 RESID 72 (E): HA 3.993 3.993 4.499 -0.506 RESID 72 (E): C 176.971 176.971 175.287 1.684 RESID 72 (E): CA 58.219 58.219 55.955 2.264 RESID 72 (E): CB 29.702 29.702 32.096 -2.394 RESID 72 (E): H 8.514 8.514 8.268 0.246 RESID 73 (K): N 117.857 117.857 117.763 0.094 RESID 73 (K): HA 4.643 4.643 4.109 0.534 RESID 73 (K): C 176.508 176.508 176.123 0.385 RESID 73 (K): CA 57.080 57.080 57.631 -0.551 RESID 73 (K): CB 32.203 32.203 30.938 1.265 RESID 73 (K): H 8.423 8.423 7.781 0.642 RESID 74 (D): N 120.580 120.580 117.557 3.023 RESID 74 (D): HA 4.758 4.758 4.731 0.027 RESID 74 (D): C 174.059 174.059 175.581 -1.522 RESID 74 (D): CA 53.279 53.279 55.099 -1.820 RESID 74 (D): CB 40.578 40.578 42.419 -1.841 RESID 74 (D): H 7.918 7.918 8.526 -0.608 RESID 75 (F): N 118.513 118.513 118.830 -0.317 RESID 75 (F): HA 5.363 5.363 6.028 -0.665 RESID 75 (F): C 173.038 173.038 174.930 -1.892 RESID 75 (F): CA 55.522 55.522 56.943 -1.421 RESID 75 (F): CB 41.714 41.714 42.577 -0.863 RESID 75 (F): H 7.397 7.397 7.595 -0.198 RESID 76 (L): N 116.773 116.773 123.179 -6.406 RESID 76 (L): HA 4.643 4.643 4.951 -0.308 RESID 76 (L): C 177.553 177.553 175.437 2.116 RESID 76 (L): CA 53.619 53.619 54.015 -0.396 RESID 76 (L): CB 45.701 45.701 44.094 1.607 RESID 76 (L): H 8.774 8.774 9.317 -0.543 RESID 77 (Y): N 118.377 118.377 126.465 -8.088 RESID 77 (Y): HA 5.415 5.415 4.749 0.666 RESID 77 (Y): C 175.479 175.479 173.308 2.171 RESID 77 (Y): CA 58.391 58.391 56.367 2.023 RESID 77 (Y): CB 41.100 41.100 40.203 0.897 RESID 77 (Y): H 8.589 8.589 9.281 -0.692 RESID 78 (E): N 123.875 123.875 129.667 -5.792 RESID 78 (E): HA 4.973 4.973 5.100 -0.127 RESID 78 (E): C 174.120 174.120 174.017 0.103 RESID 78 (E): CA 54.378 54.378 54.370 0.008 RESID 78 (E): CB 32.640 32.640 33.587 -0.947 RESID 78 (E): H 9.576 9.576 8.442 1.134 RESID 79 (L): N 128.661 128.661 126.630 2.031 RESID 79 (L): HA 5.289 5.289 4.549 0.740 RESID 79 (L): C 174.219 174.219 175.211 -0.992 RESID 79 (L): CA 53.149 53.149 53.723 -0.574 RESID 79 (L): CB 46.630 46.630 44.903 1.727 RESID 79 (L): H 9.139 9.139 8.860 0.279 RESID 80 (H): N 124.886 124.886 121.076 3.810 RESID 80 (H): HA 5.430 5.430 5.019 0.411 RESID 80 (H): C 173.346 173.346 176.543 -3.197 RESID 80 (H): CA 53.149 53.149 54.452 -1.303 RESID 80 (H): CB 30.768 30.768 31.146 -0.378 RESID 80 (H): H 8.897 8.897 8.819 0.078 RESID 81 (I): N 125.173 125.173 122.803 2.370 RESID 81 (I): HA 4.290 4.290 3.569 0.721 RESID 81 (I): C 174.600 174.600 176.054 -1.454 RESID 81 (I): CA 60.500 60.500 64.822 -4.322 RESID 81 (I): CB 39.700 39.700 37.712 1.988 RESID 81 (I): H 8.909 8.909 9.166 -0.257 N HA C CA CB H RESID 3 (M): -1.484 -0.413 -0.621 1.551 -0.651 -0.072 RESID 4 (K): 5.651 1.036 1.437 -1.981 5.391 1.226 RESID 5 (L): 10.991 -0.752 0.045 1.123 -0.015 0.939 RESID 6 (V): 0.830 0.191 3.347 2.654 0.143 0.733 RESID 7 (L): -6.034 -0.802 ----- 9.970 -11.036 0.704 RESID 8 (A): ----- ----- -1.101 -1.026 1.094 ----- RESID 9 (K): -5.178 0.209 -2.324 -2.995 0.315 -0.124 RESID 10 (N): 1.692 0.103 -2.264 -2.143 0.930 -0.147 RESID 11 (T): -2.570 0.184 -0.302 -3.438 0.899 -0.261 RESID 12 (R): 2.117 -0.102 0.723 0.612 -0.835 0.582 RESID 13 (K): 1.140 -0.176 0.456 -0.293 1.969 -0.281 RESID 14 (S): -0.934 0.009 -1.049 -0.658 0.347 -0.323 RESID 15 (D): 1.620 -0.135 -1.313 0.281 1.217 -0.276 RESID 16 (A): 0.897 0.338 -0.452 -1.926 0.644 -0.076 RESID 17 (K): 1.857 0.158 -0.415 -0.194 3.417 -0.157 RESID 18 (S): 0.049 0.818 -1.893 -1.709 0.099 -0.392 RESID 19 (V): -5.081 -0.076 -3.397 -6.088 4.825 1.380 RESID 20 (E): 0.845 0.669 -0.353 -4.898 2.084 0.257 RESID 21 (L): 1.921 -0.491 -0.321 0.970 -3.048 1.176 RESID 22 (E): -3.970 0.320 1.002 0.872 -0.552 1.094 RESID 23 (D): -2.254 0.070 0.098 0.185 -0.178 -1.249 RESID 24 (L): -0.944 0.085 0.029 -0.799 -0.170 -1.001 RESID 25 (Y): -1.189 -0.191 -0.101 0.650 -0.721 0.857 RESID 26 (H): 0.825 0.028 -1.595 0.927 -2.186 -0.137 RESID 27 (E): -0.692 -0.012 0.264 0.847 -0.463 -0.679 RESID 28 (F): 0.208 0.129 0.256 0.549 0.479 0.207 RESID 29 (S): -0.557 0.803 -0.699 1.108 0.643 1.305 RESID 30 (E): -1.927 -0.107 0.616 -0.035 -1.000 0.385 RESID 31 (D): -1.014 -0.105 1.735 1.130 -2.358 -0.710 RESID 32 (K): -3.956 -0.746 0.000 0.608 -5.564 -1.294 RESID 33 (R): -1.834 -0.440 0.229 1.342 -4.617 -1.632 RESID 34 (S): 2.567 0.515 0.120 1.130 -0.733 -0.154 RESID 35 (I): 6.264 -0.008 0.873 0.587 -0.898 -1.756 RESID 36 (F): 5.788 -1.190 -2.031 0.192 2.102 -0.117 RESID 37 (Y): -4.074 0.384 0.470 -0.108 0.668 -1.364 RESID 38 (F): -6.869 0.230 1.246 1.400 2.098 0.542 RESID 39 (A): -7.151 -0.194 3.007 1.532 -3.531 -0.849 RESID 40 (P): ----- ----- -1.599 1.478 -1.261 ----- RESID 41 (T): -12.116 0.507 0.967 -2.771 -0.322 -1.477 RESID 42 (N): 0.656 0.089 -2.383 -1.698 4.155 -1.238 RESID 43 (A): 5.885 0.077 2.446 -0.485 -1.096 1.561 RESID 44 (H): 10.973 -0.430 2.477 4.067 1.316 1.382 RESID 45 (K): -4.315 -0.348 1.307 1.389 -1.163 1.036 RESID 46 (D): 0.569 -0.011 -0.416 -0.420 0.295 -1.588 RESID 47 (M): -0.669 -0.347 1.675 -2.999 -3.105 -0.447 RESID 48 (L): -1.479 -0.058 1.564 -0.155 -0.585 -0.074 RESID 49 (K): 0.941 0.650 1.450 -0.290 -0.360 -0.036 RESID 50 (A): -0.657 0.378 0.191 0.506 -0.593 0.061 RESID 51 (V): 0.526 -0.034 0.559 0.972 0.677 -0.028 RESID 52 (D): 1.922 0.073 -1.105 0.549 0.240 0.979 RESID 53 (F): 1.856 0.104 -0.822 1.901 1.786 0.553 RESID 54 (F): -1.051 -0.518 0.827 4.355 0.871 -0.024 RESID 55 (K): 2.503 0.338 3.012 0.803 -0.653 0.778 RESID 56 (E): 2.265 -0.181 0.551 0.242 -1.683 -0.070 RESID 57 (K): -2.362 -0.564 -1.457 -0.555 -2.075 -1.015 RESID 58 (G): -4.553 ----- -0.897 -0.543 ----- -1.207 RESID 59 (H): -2.091 0.375 -1.321 -0.876 2.644 0.431 RESID 60 (T): 10.641 0.048 -2.163 3.384 -1.284 1.529 RESID 61 (A): 4.631 1.014 -0.743 -2.611 2.141 -0.317 RESID 62 (Y): 0.911 ----- -0.399 -0.608 -1.974 0.591 RESID 63 (L): 1.848 0.655 0.384 -0.827 1.259 0.362 RESID 64 (D): -0.537 0.174 -0.084 0.313 -0.356 0.265 RESID 65 (E): 1.273 0.766 -0.646 -1.410 -0.083 0.192 RESID 66 (V): 2.376 0.340 -0.800 -0.647 1.589 0.730 RESID 67 (R): -0.584 0.127 0.891 0.466 2.224 0.043 RESID 68 (V): 7.046 -0.389 0.760 1.318 0.609 0.412 RESID 69 (S): 0.610 -0.205 -0.945 -0.245 1.367 -0.097 RESID 70 (T): -3.370 -0.150 -0.419 -0.236 -0.114 0.204 RESID 71 (D): 0.722 0.012 -0.249 -1.940 0.539 -0.337 RESID 72 (E): 8.322 -0.506 1.684 2.264 -2.394 0.246 RESID 73 (K): 0.094 0.534 0.385 -0.551 1.265 0.642 RESID 74 (D): 3.023 0.027 -1.522 -1.820 -1.841 -0.608 RESID 75 (F): -0.317 -0.665 -1.892 -1.421 -0.863 -0.198 RESID 76 (L): -6.406 -0.308 2.116 -0.396 1.607 -0.543 RESID 77 (Y): -8.088 0.666 2.171 2.023 0.897 -0.692 RESID 78 (E): -5.792 -0.127 0.103 0.008 -0.947 1.134 RESID 79 (L): 2.031 0.740 -0.992 -0.574 1.727 0.279 RESID 80 (H): 3.810 0.411 -3.197 -1.303 -0.378 0.078 RESID 81 (I): 2.370 0.721 -1.454 -4.322 1.988 -0.257 DATA CS_STAT_INFO N RMS: 4.195 ppm Count: 78 Average Difference: -0.070 +/- 4.221 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 78 Average Difference: -0.051 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 79 Average Difference: 0.061 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 2.113 ppm Count: 80 Average Difference: 0.042 +/- 2.126 ppm DATA CS_STAT_INFO CB RMS: 2.249 ppm Count: 79 Average Difference: 0.066 +/- 2.263 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 78 Average Difference: -0.020 +/- 0.796 ppm