For BMRB entry 19449: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 125.190 -1.047 RESID 2 (A): HA 4.434 4.434 4.142 0.292 RESID 2 (A): C 177.129 177.129 176.387 0.742 RESID 2 (A): CA 52.125 52.125 52.663 -0.538 RESID 2 (A): CB 20.239 20.239 17.404 2.835 RESID 2 (A): H 7.998 7.998 8.561 -0.563 RESID 3 (I): N 120.462 120.462 118.128 2.334 RESID 3 (I): HA 4.344 4.344 3.999 0.345 RESID 3 (I): C 173.994 173.994 176.274 -2.280 RESID 3 (I): CA 59.558 59.558 61.377 -1.819 RESID 3 (I): CB 39.826 39.826 38.903 0.923 RESID 3 (I): H 8.659 8.659 7.694 0.965 RESID 4 (S): N 122.216 122.216 122.435 -0.219 RESID 4 (S): HA 4.532 4.532 4.325 0.207 RESID 4 (S): C 174.562 174.562 175.452 -0.890 RESID 4 (S): CA 57.162 57.162 59.250 -2.088 RESID 4 (S): CB 65.966 65.966 63.707 2.259 RESID 4 (S): H 8.376 8.376 8.442 -0.066 RESID 5 (A): N 124.531 124.531 126.389 -1.858 RESID 5 (A): HA 3.525 3.525 3.834 -0.309 RESID 5 (A): C 179.834 179.834 178.336 1.498 RESID 5 (A): CA 55.516 55.516 54.369 1.147 RESID 5 (A): CB 18.050 18.050 18.645 -0.595 RESID 5 (A): H 8.986 8.986 8.726 0.260 RESID 6 (E): N 117.333 117.333 115.171 2.162 RESID 6 (E): HA 3.922 3.922 4.208 -0.286 RESID 6 (E): C 179.125 179.125 177.880 1.245 RESID 6 (E): CA 59.744 59.744 58.197 1.547 RESID 6 (E): CB 29.270 29.270 28.959 0.311 RESID 6 (E): H 8.526 8.526 8.519 0.007 RESID 7 (E): N 120.933 120.933 119.032 1.901 RESID 7 (E): HA 3.874 3.874 4.240 -0.366 RESID 7 (E): C 178.705 178.705 178.017 0.688 RESID 7 (E): CA 59.016 59.016 57.466 1.550 RESID 7 (E): CB 29.609 29.609 29.736 -0.128 RESID 7 (E): H 7.696 7.696 7.579 0.117 RESID 8 (L): N 120.345 120.345 119.710 0.635 RESID 8 (L): HA 3.728 3.728 4.002 -0.274 RESID 8 (L): C 177.984 177.984 177.820 0.164 RESID 8 (L): CA 57.938 57.938 57.895 0.043 RESID 8 (L): CB 41.743 41.743 41.665 0.078 RESID 8 (L): H 8.092 8.092 7.199 0.893 RESID 9 (E): N 118.656 118.656 116.675 1.981 RESID 9 (E): HA 3.528 3.528 3.944 -0.416 RESID 9 (E): C 177.280 177.280 178.414 -1.134 RESID 9 (E): CA 60.629 60.629 59.043 1.586 RESID 9 (E): CB 29.143 29.143 28.647 0.496 RESID 9 (E): H 8.104 8.104 8.337 -0.233 RESID 10 (K): N 117.661 117.661 119.310 -1.649 RESID 10 (K): HA 3.773 3.773 4.056 -0.283 RESID 10 (K): C 179.895 179.895 178.084 1.811 RESID 10 (K): CA 59.921 59.921 58.774 1.147 RESID 10 (K): CB 32.387 32.387 32.046 0.341 RESID 10 (K): H 7.565 7.565 7.657 -0.092 RESID 11 (I): N 119.359 119.359 117.087 2.272 RESID 11 (I): HA 3.616 3.616 3.865 -0.249 RESID 11 (I): C 179.908 179.908 177.849 2.059 RESID 11 (I): CA 64.980 64.980 63.881 1.099 RESID 11 (I): CB 38.415 38.415 38.373 0.042 RESID 11 (I): H 7.894 7.894 7.125 0.769 RESID 12 (L): N 121.478 121.478 120.604 0.874 RESID 12 (L): HA 3.973 3.973 3.988 -0.015 RESID 12 (L): C 179.346 179.346 178.551 0.795 RESID 12 (L): CA 58.306 58.306 57.438 0.868 RESID 12 (L): CB 42.853 42.853 41.217 1.636 RESID 12 (L): H 8.180 8.180 7.547 0.633 RESID 13 (K): N 119.072 119.072 118.421 0.651 RESID 13 (K): HA 3.791 3.791 4.317 -0.526 RESID 13 (K): C 177.763 177.763 177.855 -0.092 RESID 13 (K): CA 57.895 57.895 57.695 0.200 RESID 13 (K): CB 32.080 32.080 31.973 0.107 RESID 13 (K): H 8.648 8.648 7.627 1.021 RESID 14 (K): N 116.972 116.972 118.208 -1.236 RESID 14 (K): HA 3.963 3.963 4.064 -0.101 RESID 14 (K): C 178.525 178.525 177.973 0.552 RESID 14 (K): CA 59.180 59.180 58.436 0.744 RESID 14 (K): CB 32.102 32.102 32.167 -0.065 RESID 14 (K): H 7.225 7.225 7.727 -0.502 RESID 15 (S): N 111.938 111.938 111.404 0.534 RESID 15 (S): HA 4.206 4.206 4.220 -0.014 RESID 15 (S): C 172.812 172.812 173.554 -0.742 RESID 15 (S): CA 60.745 60.745 58.855 1.890 RESID 15 (S): CB 64.381 64.381 64.548 -0.167 RESID 15 (S): H 6.913 6.913 7.543 -0.630 RESID 16 (F): N 118.448 118.448 119.331 -0.883 RESID 16 (F): HA 4.856 4.856 4.952 -0.096 RESID 16 (F): CA 54.828 54.828 54.295 0.533 RESID 16 (F): CB 37.569 37.569 38.490 -0.921 RESID 16 (F): H 8.222 8.222 7.904 0.318 RESID 17 (P): HA 4.573 4.573 4.267 0.306 RESID 17 (P): C 178.807 178.807 177.492 1.315 RESID 17 (P): CA 65.800 65.800 64.942 0.858 RESID 17 (P): CB 32.018 32.018 31.933 0.085 RESID 18 (S): N 116.179 116.179 114.216 1.963 RESID 18 (S): HA 4.716 4.716 4.348 0.368 RESID 18 (S): C 174.085 174.085 174.700 -0.615 RESID 18 (S): CA 57.161 57.161 59.617 -2.456 RESID 18 (S): CB 63.144 63.144 62.644 0.500 RESID 18 (S): H 9.427 9.427 8.387 1.040 RESID 19 (S): N 116.639 116.639 116.707 -0.068 RESID 19 (S): HA 4.750 4.750 4.446 0.304 RESID 19 (S): C 175.392 175.392 174.117 1.275 RESID 19 (S): CA 58.398 58.398 59.413 -1.015 RESID 19 (S): CB 66.246 66.246 63.995 2.251 RESID 19 (S): H 7.303 7.303 7.649 -0.346 RESID 20 (V): N 119.200 119.200 125.591 -6.391 RESID 20 (V): HA 4.151 4.151 4.131 0.020 RESID 20 (V): C 175.866 175.866 174.531 1.335 RESID 20 (V): CA 62.633 62.633 61.868 0.765 RESID 20 (V): CB 33.213 33.213 31.892 1.321 RESID 20 (V): H 8.354 8.354 8.307 0.047 RESID 21 (I): N 128.342 128.342 129.131 -0.789 RESID 21 (I): HA 4.685 4.685 4.637 0.048 RESID 21 (I): C 174.757 174.757 175.407 -0.650 RESID 21 (I): CA 60.521 60.521 60.405 0.116 RESID 21 (I): CB 41.455 41.455 39.144 2.311 RESID 21 (I): H 8.668 8.668 8.245 0.423 RESID 22 (K): N 128.866 128.866 127.424 1.442 RESID 22 (K): HA 4.543 4.543 4.607 -0.064 RESID 22 (K): C 174.900 174.900 174.514 0.386 RESID 22 (K): CA 55.561 55.561 55.093 0.469 RESID 22 (K): CB 35.490 35.490 36.107 -0.617 RESID 22 (K): H 9.004 9.004 8.062 0.942 RESID 23 (I): N 127.570 127.570 124.369 3.201 RESID 23 (I): HA 4.817 4.817 5.012 -0.195 RESID 23 (I): C 175.206 175.206 176.206 -1.000 RESID 23 (I): CA 60.258 60.258 59.977 0.281 RESID 23 (I): CB 40.379 40.379 40.486 -0.106 RESID 23 (I): H 8.869 8.869 8.329 0.540 RESID 24 (T): N 122.480 122.480 122.002 0.478 RESID 24 (T): HA 4.532 4.532 4.665 -0.133 RESID 24 (T): C 173.003 173.003 172.807 0.196 RESID 24 (T): CA 61.182 61.182 60.733 0.449 RESID 24 (T): CB 71.402 71.402 71.655 -0.253 RESID 24 (T): H 8.856 8.856 8.339 0.517 RESID 25 (D): N 126.508 126.508 124.928 1.580 RESID 25 (D): HA 4.697 4.697 4.723 -0.026 RESID 25 (D): C 176.417 176.417 175.299 1.118 RESID 25 (D): CA 53.225 53.225 53.725 -0.500 RESID 25 (D): CB 40.744 40.744 41.040 -0.296 RESID 25 (D): H 8.984 8.984 8.569 0.415 RESID 26 (L): N 125.128 125.128 124.962 0.166 RESID 26 (L): HA 4.090 4.090 4.318 -0.228 RESID 26 (L): C 177.615 177.615 177.683 -0.068 RESID 26 (L): CA 56.409 56.409 56.524 -0.115 RESID 26 (L): CB 42.808 42.808 42.883 -0.075 RESID 26 (L): H 8.493 8.493 8.844 -0.351 RESID 27 (V): N 116.931 116.931 114.399 2.532 RESID 27 (V): HA 4.012 4.012 4.345 -0.333 RESID 27 (V): C 176.064 176.064 177.074 -1.010 RESID 27 (V): CA 62.772 62.772 61.934 0.838 RESID 27 (V): CB 34.397 34.397 32.627 1.770 RESID 27 (V): H 8.111 8.111 7.482 0.629 RESID 28 (G): N 111.338 111.338 109.746 1.592 RESID 28 (G): C 174.054 174.054 174.290 -0.236 RESID 28 (G): CA 45.634 45.634 46.743 -1.109 RESID 28 (G): H 8.947 8.947 8.516 0.431 RESID 29 (D): N 119.343 119.343 117.912 1.431 RESID 29 (D): C 175.806 175.806 175.783 0.023 RESID 29 (D): CA 52.520 52.520 54.794 -2.274 RESID 29 (D): CB 41.120 41.120 41.850 -0.730 RESID 29 (D): H 7.802 7.802 8.246 -0.444 RESID 30 (Q): N 116.835 116.835 120.104 -3.269 RESID 30 (Q): HA 3.581 3.581 4.594 -1.013 RESID 30 (Q): C 174.351 174.351 175.230 -0.879 RESID 30 (Q): CA 57.299 57.299 54.929 2.370 RESID 30 (Q): CB 27.350 27.350 29.702 -2.352 RESID 30 (Q): H 9.284 9.284 7.894 1.390 RESID 31 (D): N 114.773 114.773 120.527 -5.754 RESID 31 (D): HA 4.757 4.757 4.332 0.425 RESID 31 (D): C 174.994 174.994 174.676 0.318 RESID 31 (D): CA 53.587 53.587 54.465 -0.878 RESID 31 (D): CB 42.674 42.674 38.547 4.127 RESID 31 (D): H 7.762 7.762 8.518 -0.756 RESID 32 (H): N 116.715 116.715 121.272 -4.557 RESID 32 (H): HA 4.819 4.819 4.736 0.083 RESID 32 (H): CA 55.006 55.006 54.707 0.299 RESID 32 (H): CB 30.246 30.246 30.792 -0.546 RESID 32 (H): H 7.364 7.364 7.898 -0.534 RESID 33 (Y): N 118.888 118.888 126.363 -7.475 RESID 33 (Y): HA 5.281 5.281 4.630 0.651 RESID 33 (Y): C 175.344 175.344 174.285 1.059 RESID 33 (Y): CA 57.486 57.486 56.566 0.920 RESID 33 (Y): CB 42.046 42.046 39.736 2.310 RESID 33 (Y): H 7.979 7.979 8.508 -0.529 RESID 34 (A): N 124.471 124.471 126.834 -2.363 RESID 34 (A): HA 4.979 4.979 4.690 0.289 RESID 34 (A): C 175.399 175.399 176.023 -0.624 RESID 34 (A): CA 51.063 51.063 50.831 0.231 RESID 34 (A): CB 20.421 20.421 19.160 1.260 RESID 34 (A): H 9.214 9.214 8.867 0.347 RESID 35 (L): N 124.614 124.614 126.446 -1.832 RESID 35 (L): HA 4.959 4.959 4.616 0.343 RESID 35 (L): C 174.694 174.694 175.531 -0.837 RESID 35 (L): CA 53.283 53.283 54.469 -1.186 RESID 35 (L): CB 45.575 45.575 44.094 1.481 RESID 35 (L): H 8.855 8.855 8.974 -0.119 RESID 36 (E): N 127.949 127.949 123.525 4.424 RESID 36 (E): HA 5.234 5.234 4.798 0.436 RESID 36 (E): C 174.441 174.441 174.982 -0.541 RESID 36 (E): CA 54.797 54.797 54.971 -0.174 RESID 36 (E): CB 31.608 31.608 31.666 -0.058 RESID 36 (E): H 9.085 9.085 8.424 0.661 RESID 37 (I): N 123.414 123.414 126.592 -3.178 RESID 37 (I): HA 5.195 5.195 4.619 0.576 RESID 37 (I): C 172.644 172.644 173.529 -0.885 RESID 37 (I): CA 58.298 58.298 59.231 -0.933 RESID 37 (I): CB 41.651 41.651 41.246 0.405 RESID 37 (I): H 8.709 8.709 8.125 0.584 RESID 38 (S): N 123.499 123.499 122.929 0.570 RESID 38 (S): HA 5.989 5.989 5.339 0.650 RESID 38 (S): C 173.645 173.645 172.789 0.856 RESID 38 (S): CA 55.428 55.428 56.241 -0.813 RESID 38 (S): CB 64.017 64.017 64.419 -0.402 RESID 38 (S): H 8.843 8.843 8.035 0.808 RESID 39 (D): N 122.449 122.449 124.965 -2.516 RESID 39 (D): HA 4.438 4.438 4.775 -0.337 RESID 39 (D): C 175.131 175.131 173.858 1.273 RESID 39 (D): CA 55.009 55.009 54.021 0.988 RESID 39 (D): CB 46.600 46.600 43.056 3.544 RESID 39 (D): H 8.211 8.211 8.200 0.011 RESID 40 (A): N 129.616 129.616 119.218 10.398 RESID 40 (A): HA 4.369 4.369 4.594 -0.225 RESID 40 (A): C 180.467 180.467 177.700 2.767 RESID 40 (A): CA 53.868 53.868 52.448 1.420 RESID 40 (A): CB 18.372 18.372 18.592 -0.220 RESID 40 (A): H 8.730 8.730 8.403 0.327 RESID 41 (Q): N 119.804 119.804 118.139 1.665 RESID 41 (Q): HA 3.970 3.970 4.426 -0.456 RESID 41 (Q): C 176.767 176.767 176.482 0.285 RESID 41 (Q): CA 58.257 58.257 56.581 1.676 RESID 41 (Q): CB 29.807 29.807 30.228 -0.421 RESID 41 (Q): H 10.188 10.188 8.180 2.008 RESID 42 (F): N 114.111 114.111 118.729 -4.618 RESID 42 (F): HA 4.559 4.559 4.421 0.138 RESID 42 (F): C 176.183 176.183 174.455 1.728 RESID 42 (F): CA 55.829 55.829 57.394 -1.565 RESID 42 (F): CB 37.612 37.612 38.660 -1.048 RESID 42 (F): H 7.010 7.010 7.819 -0.809 RESID 43 (N): N 118.260 118.260 118.396 -0.136 RESID 43 (N): HA 4.292 4.292 4.747 -0.455 RESID 43 (N): C 176.455 176.455 176.105 0.350 RESID 43 (N): CA 55.282 55.282 54.011 1.271 RESID 43 (N): CB 37.930 37.930 38.672 -0.742 RESID 43 (N): H 7.528 7.528 7.822 -0.293 RESID 44 (G): N 111.528 111.528 112.062 -0.534 RESID 44 (G): C 173.888 173.888 174.314 -0.426 RESID 44 (G): CA 45.606 45.606 44.989 0.617 RESID 44 (G): H 8.697 8.697 8.390 0.307 RESID 45 (L): N 120.387 120.387 121.536 -1.149 RESID 45 (L): HA 4.749 4.749 4.393 0.356 RESID 45 (L): C 178.175 178.175 176.389 1.786 RESID 45 (L): CA 53.328 53.328 54.862 -1.534 RESID 45 (L): CB 44.992 44.992 43.059 1.933 RESID 45 (L): H 7.565 7.565 7.705 -0.140 RESID 46 (S): N 118.894 118.894 114.326 4.568 RESID 46 (S): HA 4.313 4.313 4.648 -0.335 RESID 46 (S): C 174.896 174.896 175.858 -0.962 RESID 46 (S): CA 57.022 57.022 56.532 0.490 RESID 46 (S): CB 64.252 64.252 64.482 -0.230 RESID 46 (S): H 8.896 8.896 8.088 0.808 RESID 47 (L): N 124.460 124.460 122.875 1.585 RESID 47 (L): HA 3.623 3.623 4.494 -0.871 RESID 47 (L): C 179.220 179.220 178.632 0.588 RESID 47 (L): CA 59.132 59.132 57.915 1.217 RESID 47 (L): CB 41.689 41.689 41.315 0.374 RESID 47 (L): H 8.720 8.720 8.908 -0.188 RESID 48 (I): N 115.654 115.654 119.525 -3.871 RESID 48 (I): HA 3.630 3.630 3.926 -0.296 RESID 48 (I): C 178.433 178.433 177.712 0.721 RESID 48 (I): CA 64.200 64.200 63.406 0.794 RESID 48 (I): CB 37.899 37.899 36.584 1.315 RESID 48 (I): H 7.920 7.920 7.460 0.460 RESID 49 (N): N 120.529 120.529 119.133 1.396 RESID 49 (N): HA 4.651 4.651 4.479 0.172 RESID 49 (N): C 178.478 178.478 177.999 0.479 RESID 49 (N): CA 55.696 55.696 56.172 -0.476 RESID 49 (N): CB 37.894 37.894 37.561 0.333 RESID 49 (N): H 7.449 7.449 8.209 -0.760 RESID 50 (Q): N 122.483 122.483 119.251 3.232 RESID 50 (Q): HA 3.859 3.859 3.727 0.132 RESID 50 (Q): C 177.657 177.657 178.563 -0.906 RESID 50 (Q): CA 59.646 59.646 59.348 0.298 RESID 50 (Q): CB 27.921 27.921 28.825 -0.904 RESID 50 (Q): H 8.664 8.664 8.709 -0.045 RESID 51 (H): N 116.297 116.297 118.192 -1.895 RESID 51 (H): HA 3.871 3.871 4.542 -0.671 RESID 51 (H): CA 59.635 59.635 59.097 0.538 RESID 51 (H): CB 30.111 30.111 30.344 -0.233 RESID 51 (H): H 8.206 8.206 7.756 0.450 RESID 52 (K): N 120.443 120.443 120.405 0.038 RESID 52 (K): HA 3.854 3.854 4.237 -0.383 RESID 52 (K): C 178.162 178.162 178.688 -0.526 RESID 52 (K): CA 60.085 60.085 58.861 1.224 RESID 52 (K): CB 32.652 32.652 32.570 0.082 RESID 52 (K): H 8.282 8.282 7.862 0.420 RESID 53 (L): N 117.663 117.663 120.252 -2.589 RESID 53 (L): HA 4.121 4.121 4.021 0.100 RESID 53 (L): C 180.570 180.570 178.917 1.653 RESID 53 (L): CA 58.188 58.188 58.243 -0.055 RESID 53 (L): CB 42.854 42.854 41.970 0.884 RESID 53 (L): H 7.528 7.528 8.541 -1.013 RESID 54 (V): N 118.963 118.963 115.036 3.927 RESID 54 (V): HA 3.650 3.650 3.971 -0.321 RESID 54 (V): C 177.185 177.185 177.278 -0.093 RESID 54 (V): CA 66.678 66.678 66.095 0.583 RESID 54 (V): CB 31.630 31.630 30.876 0.754 RESID 54 (V): H 7.286 7.286 7.773 -0.487 RESID 55 (K): N 119.061 119.061 117.720 1.341 RESID 55 (K): HA 3.585 3.585 4.177 -0.592 RESID 55 (K): C 179.976 179.976 178.102 1.874 RESID 55 (K): CA 60.866 60.866 57.859 3.007 RESID 55 (K): CB 31.743 31.743 32.553 -0.810 RESID 55 (K): H 8.539 8.539 7.456 1.083 RESID 56 (N): N 117.807 117.807 118.039 -0.232 RESID 56 (N): HA 4.348 4.348 4.645 -0.297 RESID 56 (N): C 178.363 178.363 177.219 1.144 RESID 56 (N): CA 55.925 55.925 55.313 0.612 RESID 56 (N): CB 37.643 37.643 38.299 -0.656 RESID 56 (N): H 8.640 8.640 8.209 0.431 RESID 57 (A): N 122.142 122.142 121.465 0.677 RESID 57 (A): HA 4.153 4.153 4.293 -0.140 RESID 57 (A): C 178.976 178.976 177.968 1.008 RESID 57 (A): CA 54.504 54.504 54.285 0.219 RESID 57 (A): CB 19.003 19.003 18.890 0.113 RESID 57 (A): H 7.436 7.436 8.356 -0.920 RESID 58 (L): N 115.109 115.109 109.088 6.021 RESID 58 (L): HA 4.344 4.344 4.624 -0.280 RESID 58 (L): C 177.792 177.792 176.962 0.830 RESID 58 (L): CA 53.791 53.791 55.333 -1.542 RESID 58 (L): CB 42.566 42.566 42.425 0.141 RESID 58 (L): H 7.458 7.458 7.090 0.368 RESID 59 (S): N 117.442 117.442 114.818 2.624 RESID 59 (S): HA 3.967 3.967 4.383 -0.416 RESID 59 (S): C 175.721 175.721 175.311 0.410 RESID 59 (S): CA 62.464 62.464 60.203 2.261 RESID 59 (S): CB 63.058 63.058 62.957 0.101 RESID 59 (S): H 7.559 7.559 7.517 0.042 RESID 60 (E): N 118.774 118.774 119.913 -1.139 RESID 60 (E): HA 4.149 4.149 4.335 -0.186 RESID 60 (E): C 177.223 177.223 177.564 -0.341 RESID 60 (E): CA 58.231 58.231 57.577 0.654 RESID 60 (E): CB 29.811 29.811 29.584 0.227 RESID 60 (E): H 8.491 8.491 8.002 0.489 RESID 61 (I): N 112.097 112.097 118.101 -6.004 RESID 61 (I): HA 4.260 4.260 4.126 0.134 RESID 61 (I): C 177.352 177.352 175.442 1.910 RESID 61 (I): CA 61.434 61.434 61.694 -0.260 RESID 61 (I): CB 39.900 39.900 38.955 0.945 RESID 61 (I): H 7.582 7.582 7.697 -0.115 RESID 62 (L): N 124.848 124.848 118.400 6.448 RESID 62 (L): HA 4.193 4.193 4.050 0.143 RESID 62 (L): C 177.476 177.476 176.594 0.882 RESID 62 (L): CA 56.609 56.609 55.057 1.552 RESID 62 (L): CB 41.516 41.516 38.940 2.576 RESID 62 (L): H 8.113 8.113 7.684 0.429 RESID 63 (N): N 117.202 117.202 115.765 1.437 RESID 63 (N): HA 4.251 4.251 4.443 -0.192 RESID 63 (N): C 174.911 174.911 175.978 -1.067 RESID 63 (N): CA 55.685 55.685 55.097 0.588 RESID 63 (N): CB 37.948 37.948 38.838 -0.890 RESID 63 (N): H 8.507 8.507 8.488 0.019 RESID 64 (K): N 118.109 118.109 119.507 -1.398 RESID 64 (K): HA 4.265 4.265 4.376 -0.111 RESID 64 (K): C 175.964 175.964 175.935 0.029 RESID 64 (K): CA 57.592 57.592 55.071 2.521 RESID 64 (K): CB 33.841 33.841 34.156 -0.315 RESID 64 (K): H 7.691 7.691 8.108 -0.417 RESID 65 (K): N 116.060 116.060 121.303 -5.243 RESID 65 (K): HA 4.329 4.329 4.043 0.286 RESID 65 (K): C 174.912 174.912 176.198 -1.286 RESID 65 (K): CA 56.422 56.422 56.284 0.138 RESID 65 (K): CB 34.292 34.292 32.670 1.622 RESID 65 (K): H 7.805 7.805 8.462 -0.657 RESID 66 (L): N 118.796 118.796 121.681 -2.885 RESID 66 (L): HA 4.483 4.483 4.327 0.156 RESID 66 (L): CA 54.089 54.089 54.991 -0.902 RESID 66 (L): CB 43.732 43.732 41.483 2.249 RESID 66 (L): H 7.386 7.386 8.188 -0.802 RESID 67 (H): HA 4.531 4.531 4.859 -0.328 RESID 67 (H): CA 57.560 57.560 54.769 2.791 RESID 67 (H): CB 29.560 29.560 33.173 -3.613 RESID 68 (S): N 113.247 113.247 116.957 -3.710 RESID 68 (S): HA 4.521 4.521 5.072 -0.551 RESID 68 (S): C 172.449 172.449 173.811 -1.362 RESID 68 (S): CA 57.887 57.887 58.049 -0.162 RESID 68 (S): CB 63.781 63.781 63.576 0.205 RESID 68 (S): H 7.505 7.505 8.684 -1.179 RESID 69 (I): N 122.511 122.511 119.214 3.297 RESID 69 (I): HA 4.960 4.960 4.651 0.309 RESID 69 (I): C 173.796 173.796 174.543 -0.747 RESID 69 (I): CA 59.254 59.254 60.016 -0.762 RESID 69 (I): CB 41.297 41.297 40.665 0.632 RESID 69 (I): H 8.172 8.172 8.358 -0.186 RESID 70 (S): N 122.242 122.242 115.726 6.516 RESID 70 (S): HA 4.683 4.683 4.796 -0.113 RESID 70 (S): C 173.443 173.443 173.986 -0.543 RESID 70 (S): CA 56.687 56.687 58.197 -1.510 RESID 70 (S): CB 64.027 64.027 64.309 -0.282 RESID 70 (S): H 8.428 8.428 8.357 0.071 RESID 71 (I): N 125.615 125.615 128.958 -3.343 RESID 71 (I): HA 4.169 4.169 4.230 -0.061 RESID 71 (I): C 173.769 173.769 174.780 -1.011 RESID 71 (I): CA 61.591 61.591 60.483 1.108 RESID 71 (I): CB 40.978 40.978 38.685 2.293 RESID 71 (I): H 8.615 8.615 8.626 -0.011 RESID 72 (K): N 129.141 129.141 129.156 -0.015 RESID 72 (K): HA 4.628 4.628 4.526 0.102 RESID 72 (K): C 174.425 174.425 175.693 -1.268 RESID 72 (K): CA 55.278 55.278 55.540 -0.262 RESID 72 (K): CB 35.146 35.146 34.456 0.690 RESID 72 (K): H 8.419 8.419 8.880 -0.461 RESID 73 (T): N 116.054 116.054 116.046 0.008 RESID 73 (T): HA 4.695 4.695 4.496 0.199 RESID 73 (T): C 174.550 174.550 174.122 0.428 RESID 73 (T): CA 58.793 58.793 61.114 -2.321 RESID 73 (T): CB 68.752 68.752 69.915 -1.163 RESID 73 (T): H 8.258 8.258 8.326 -0.068 RESID 74 (I): N 124.787 124.787 126.941 -2.154 RESID 74 (I): HA 4.231 4.231 4.492 -0.261 RESID 74 (I): C 175.033 175.033 174.561 0.472 RESID 74 (I): CA 60.813 60.813 60.582 0.231 RESID 74 (I): CB 40.771 40.771 41.924 -1.153 RESID 74 (I): H 8.655 8.655 8.234 0.421 RESID 75 (S): N 121.778 121.778 120.501 1.277 RESID 75 (S): HA 4.574 4.574 5.339 -0.765 RESID 75 (S): C 173.153 173.153 174.267 -1.114 RESID 75 (S): CA 58.586 58.586 56.654 1.932 RESID 75 (S): CB 64.245 64.245 66.045 -1.800 RESID 75 (S): H 8.306 8.306 8.264 0.042 N HA C CA CB H RESID 3 (I): 2.334 0.345 -2.280 -1.819 0.923 0.965 RESID 4 (S): -0.219 0.207 -0.890 -2.088 2.259 -0.066 RESID 5 (A): -1.858 -0.309 1.498 1.147 -0.595 0.260 RESID 6 (E): 2.162 -0.286 1.245 1.547 0.311 0.007 RESID 7 (E): 1.901 -0.366 0.688 1.550 -0.128 0.117 RESID 8 (L): 0.635 -0.274 0.164 0.043 0.078 0.893 RESID 9 (E): 1.981 -0.416 -1.134 1.586 0.496 -0.233 RESID 10 (K): -1.649 -0.283 1.811 1.147 0.341 -0.092 RESID 11 (I): 2.272 -0.249 2.059 1.099 0.042 0.769 RESID 12 (L): 0.874 -0.015 0.795 0.868 1.636 0.633 RESID 13 (K): 0.651 -0.526 -0.092 0.200 0.107 1.021 RESID 14 (K): -1.236 -0.101 0.552 0.744 -0.065 -0.502 RESID 15 (S): 0.534 -0.014 -0.742 1.890 -0.167 -0.630 RESID 16 (F): -0.883 -0.096 ----- 0.533 -0.921 0.318 RESID 17 (P): ----- 0.306 1.315 0.858 0.085 ----- RESID 18 (S): 1.963 0.368 -0.615 -2.456 0.500 1.040 RESID 19 (S): -0.068 0.304 1.275 -1.015 2.251 -0.346 RESID 20 (V): -6.391 0.020 1.335 0.765 1.321 0.047 RESID 21 (I): -0.789 0.048 -0.650 0.116 2.311 0.423 RESID 22 (K): 1.442 -0.064 0.386 0.469 -0.617 0.942 RESID 23 (I): 3.201 -0.195 -1.000 0.281 -0.106 0.540 RESID 24 (T): 0.478 -0.133 0.196 0.449 -0.253 0.517 RESID 25 (D): 1.580 -0.026 1.118 -0.500 -0.296 0.415 RESID 26 (L): 0.166 -0.228 -0.068 -0.115 -0.075 -0.351 RESID 27 (V): 2.532 -0.333 -1.010 0.838 1.770 0.629 RESID 28 (G): 1.592 ----- -0.236 -1.109 ----- 0.431 RESID 29 (D): 1.431 ----- 0.023 -2.274 -0.730 -0.444 RESID 30 (Q): -3.269 -1.013 -0.879 2.370 -2.352 1.390 RESID 31 (D): -5.754 0.425 0.318 -0.878 4.127 -0.756 RESID 32 (H): -4.557 0.083 ----- 0.299 -0.546 -0.534 RESID 33 (Y): -7.475 0.651 1.059 0.920 2.310 -0.529 RESID 34 (A): -2.363 0.289 -0.624 0.231 1.260 0.347 RESID 35 (L): -1.832 0.343 -0.837 -1.186 1.481 -0.119 RESID 36 (E): 4.424 0.436 -0.541 -0.174 -0.058 0.661 RESID 37 (I): -3.178 0.576 -0.885 -0.933 0.405 0.584 RESID 38 (S): 0.570 0.650 0.856 -0.813 -0.402 0.808 RESID 39 (D): -2.516 -0.337 1.273 0.988 3.544 0.011 RESID 40 (A): 10.398 -0.225 2.767 1.420 -0.220 0.327 RESID 41 (Q): 1.665 -0.456 0.285 1.676 -0.421 2.008 RESID 42 (F): -4.618 0.138 1.728 -1.565 -1.048 -0.809 RESID 43 (N): -0.136 -0.455 0.350 1.271 -0.742 -0.293 RESID 44 (G): -0.534 ----- -0.426 0.617 ----- 0.307 RESID 45 (L): -1.149 0.356 1.786 -1.534 1.933 -0.140 RESID 46 (S): 4.568 -0.335 -0.962 0.490 -0.230 0.808 RESID 47 (L): 1.585 -0.871 0.588 1.217 0.374 -0.188 RESID 48 (I): -3.871 -0.296 0.721 0.794 1.315 0.460 RESID 49 (N): 1.396 0.172 0.479 -0.476 0.333 -0.760 RESID 50 (Q): 3.232 0.132 -0.906 0.298 -0.904 -0.045 RESID 51 (H): -1.895 -0.671 ----- 0.538 -0.233 0.450 RESID 52 (K): 0.038 -0.383 -0.526 1.224 0.082 0.420 RESID 53 (L): -2.589 0.100 1.653 -0.055 0.884 -1.013 RESID 54 (V): 3.927 -0.321 -0.093 0.583 0.754 -0.487 RESID 55 (K): 1.341 -0.592 1.874 3.007 -0.810 1.083 RESID 56 (N): -0.232 -0.297 1.144 0.612 -0.656 0.431 RESID 57 (A): 0.677 -0.140 1.008 0.219 0.113 -0.920 RESID 58 (L): 6.021 -0.280 0.830 -1.542 0.141 0.368 RESID 59 (S): 2.624 -0.416 0.410 2.261 0.101 0.042 RESID 60 (E): -1.139 -0.186 -0.341 0.654 0.227 0.489 RESID 61 (I): -6.004 0.134 1.910 -0.260 0.945 -0.115 RESID 62 (L): 6.448 0.143 0.882 1.552 2.576 0.429 RESID 63 (N): 1.437 -0.192 -1.067 0.588 -0.890 0.019 RESID 64 (K): -1.398 -0.111 0.029 2.521 -0.315 -0.417 RESID 65 (K): -5.243 0.286 -1.286 0.138 1.622 -0.657 RESID 66 (L): -2.885 0.156 ----- -0.902 2.249 -0.802 RESID 67 (H): ----- -0.328 ----- 2.791 -3.613 ----- RESID 68 (S): -3.710 -0.551 -1.362 -0.162 0.205 -1.179 RESID 69 (I): 3.297 0.309 -0.747 -0.762 0.632 -0.186 RESID 70 (S): 6.516 -0.113 -0.543 -1.510 -0.282 0.071 RESID 71 (I): -3.343 -0.061 -1.011 1.108 2.293 -0.011 RESID 72 (K): -0.015 0.102 -1.268 -0.262 0.690 -0.461 RESID 73 (T): 0.008 0.199 0.428 -2.321 -1.163 -0.068 RESID 74 (I): -2.154 -0.261 0.472 0.231 -1.153 0.421 RESID 75 (S): 1.277 -0.765 -1.114 1.932 -1.800 0.042 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 72 Average Difference: -0.044 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 75 Average Difference: 0.064 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 69 Average Difference: -0.202 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 74 Average Difference: -0.290 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 72 Average Difference: -0.362 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 72 Average Difference: -0.114 +/- 0.611 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 124.174 -0.031 RESID 2 (A): HA 4.434 4.434 4.803 -0.369 RESID 2 (A): C 177.129 177.129 176.691 0.438 RESID 2 (A): CA 52.125 52.125 51.523 0.602 RESID 2 (A): CB 20.239 20.239 19.896 0.343 RESID 2 (A): H 7.998 7.998 8.251 -0.253 RESID 3 (I): N 120.462 120.462 119.633 0.829 RESID 3 (I): HA 4.344 4.344 4.294 0.050 RESID 3 (I): C 173.994 173.994 175.725 -1.731 RESID 3 (I): CA 59.558 59.558 60.633 -1.075 RESID 3 (I): CB 39.826 39.826 40.030 -0.204 RESID 3 (I): H 8.659 8.659 8.303 0.356 RESID 4 (S): N 122.216 122.216 121.221 0.995 RESID 4 (S): HA 4.532 4.532 4.372 0.160 RESID 4 (S): C 174.562 174.562 175.469 -0.907 RESID 4 (S): CA 57.162 57.162 58.906 -1.744 RESID 4 (S): CB 65.966 65.966 63.794 2.172 RESID 4 (S): H 8.376 8.376 8.550 -0.174 RESID 5 (A): N 124.531 124.531 129.239 -4.708 RESID 5 (A): HA 3.525 3.525 3.863 -0.338 RESID 5 (A): C 179.834 179.834 178.551 1.283 RESID 5 (A): CA 55.516 55.516 54.360 1.156 RESID 5 (A): CB 18.050 18.050 18.713 -0.663 RESID 5 (A): H 8.986 8.986 8.655 0.331 RESID 6 (E): N 117.333 117.333 115.997 1.336 RESID 6 (E): HA 3.922 3.922 4.195 -0.273 RESID 6 (E): C 179.125 179.125 178.122 1.003 RESID 6 (E): CA 59.744 59.744 58.607 1.137 RESID 6 (E): CB 29.270 29.270 28.877 0.393 RESID 6 (E): H 8.526 8.526 8.533 -0.007 RESID 7 (E): N 120.933 120.933 119.373 1.560 RESID 7 (E): HA 3.874 3.874 4.188 -0.314 RESID 7 (E): C 178.705 178.705 178.155 0.550 RESID 7 (E): CA 59.016 59.016 57.536 1.480 RESID 7 (E): CB 29.609 29.609 30.061 -0.452 RESID 7 (E): H 7.696 7.696 7.928 -0.232 RESID 8 (L): N 120.345 120.345 120.087 0.258 RESID 8 (L): HA 3.728 3.728 4.007 -0.279 RESID 8 (L): C 177.984 177.984 178.068 -0.084 RESID 8 (L): CA 57.938 57.938 57.918 0.020 RESID 8 (L): CB 41.743 41.743 41.897 -0.154 RESID 8 (L): H 8.092 8.092 7.396 0.696 RESID 9 (E): N 118.656 118.656 116.544 2.112 RESID 9 (E): HA 3.528 3.528 3.952 -0.424 RESID 9 (E): C 177.280 177.280 178.227 -0.947 RESID 9 (E): CA 60.629 60.629 58.959 1.670 RESID 9 (E): CB 29.143 29.143 28.975 0.168 RESID 9 (E): H 8.104 8.104 8.031 0.073 RESID 10 (K): N 117.661 117.661 119.230 -1.569 RESID 10 (K): HA 3.773 3.773 4.079 -0.306 RESID 10 (K): C 179.895 179.895 178.464 1.431 RESID 10 (K): CA 59.921 59.921 58.610 1.311 RESID 10 (K): CB 32.387 32.387 32.033 0.354 RESID 10 (K): H 7.565 7.565 7.792 -0.227 RESID 11 (I): N 119.359 119.359 117.035 2.324 RESID 11 (I): HA 3.616 3.616 3.919 -0.303 RESID 11 (I): C 179.908 179.908 177.027 2.881 RESID 11 (I): CA 64.980 64.980 63.203 1.777 RESID 11 (I): CB 38.415 38.415 38.662 -0.247 RESID 11 (I): H 7.894 7.894 7.328 0.566 RESID 12 (L): N 121.478 121.478 119.047 2.431 RESID 12 (L): HA 3.973 3.973 4.237 -0.264 RESID 12 (L): C 179.346 179.346 178.461 0.885 RESID 12 (L): CA 58.306 58.306 56.320 1.986 RESID 12 (L): CB 42.853 42.853 41.582 1.271 RESID 12 (L): H 8.180 8.180 7.416 0.764 RESID 13 (K): N 119.072 119.072 118.952 0.120 RESID 13 (K): HA 3.791 3.791 4.366 -0.575 RESID 13 (K): C 177.763 177.763 177.231 0.532 RESID 13 (K): CA 57.895 57.895 58.068 -0.173 RESID 13 (K): CB 32.080 32.080 32.283 -0.203 RESID 13 (K): H 8.648 8.648 7.838 0.810 RESID 14 (K): N 116.972 116.972 117.962 -0.990 RESID 14 (K): HA 3.963 3.963 4.091 -0.128 RESID 14 (K): C 178.525 178.525 177.840 0.685 RESID 14 (K): CA 59.180 59.180 58.468 0.712 RESID 14 (K): CB 32.102 32.102 32.154 -0.052 RESID 14 (K): H 7.225 7.225 7.629 -0.404 RESID 15 (S): N 111.938 111.938 111.629 0.309 RESID 15 (S): HA 4.206 4.206 4.319 -0.113 RESID 15 (S): C 172.812 172.812 174.131 -1.319 RESID 15 (S): CA 60.745 60.745 59.226 1.519 RESID 15 (S): CB 64.381 64.381 64.425 -0.044 RESID 15 (S): H 6.913 6.913 8.083 -1.170 RESID 16 (F): N 118.448 118.448 119.721 -1.273 RESID 16 (F): HA 4.856 4.856 4.995 -0.139 RESID 16 (F): CA 54.828 54.828 54.108 0.720 RESID 16 (F): CB 37.569 37.569 38.131 -0.562 RESID 16 (F): H 8.222 8.222 7.680 0.542 RESID 17 (P): HA 4.573 4.573 4.298 0.275 RESID 17 (P): C 178.807 178.807 177.258 1.549 RESID 17 (P): CA 65.800 65.800 65.012 0.788 RESID 17 (P): CB 32.018 32.018 31.903 0.115 RESID 18 (S): N 116.179 116.179 112.692 3.487 RESID 18 (S): HA 4.716 4.716 4.311 0.405 RESID 18 (S): C 174.085 174.085 174.928 -0.843 RESID 18 (S): CA 57.161 57.161 59.671 -2.510 RESID 18 (S): CB 63.144 63.144 62.959 0.185 RESID 18 (S): H 9.427 9.427 8.583 0.844 RESID 19 (S): N 116.639 116.639 117.049 -0.410 RESID 19 (S): HA 4.750 4.750 4.510 0.240 RESID 19 (S): C 175.392 175.392 174.260 1.132 RESID 19 (S): CA 58.398 58.398 58.685 -0.287 RESID 19 (S): CB 66.246 66.246 64.137 2.109 RESID 19 (S): H 7.303 7.303 7.827 -0.524 RESID 20 (V): N 119.200 119.200 125.454 -6.254 RESID 20 (V): HA 4.151 4.151 4.146 0.005 RESID 20 (V): C 175.866 175.866 175.057 0.809 RESID 20 (V): CA 62.633 62.633 62.021 0.612 RESID 20 (V): CB 33.213 33.213 32.155 1.058 RESID 20 (V): H 8.354 8.354 8.018 0.336 RESID 21 (I): N 128.342 128.342 129.560 -1.218 RESID 21 (I): HA 4.685 4.685 4.415 0.270 RESID 21 (I): C 174.757 174.757 175.264 -0.507 RESID 21 (I): CA 60.521 60.521 60.771 -0.250 RESID 21 (I): CB 41.455 41.455 38.734 2.721 RESID 21 (I): H 8.668 8.668 8.456 0.212 RESID 22 (K): N 128.866 128.866 128.048 0.818 RESID 22 (K): HA 4.543 4.543 4.662 -0.119 RESID 22 (K): C 174.900 174.900 174.326 0.574 RESID 22 (K): CA 55.561 55.561 54.684 0.878 RESID 22 (K): CB 35.490 35.490 36.671 -1.181 RESID 22 (K): H 9.004 9.004 8.570 0.434 RESID 23 (I): N 127.570 127.570 123.726 3.844 RESID 23 (I): HA 4.817 4.817 5.155 -0.338 RESID 23 (I): C 175.206 175.206 176.339 -1.133 RESID 23 (I): CA 60.258 60.258 59.571 0.687 RESID 23 (I): CB 40.379 40.379 40.521 -0.142 RESID 23 (I): H 8.869 8.869 8.525 0.344 RESID 24 (T): N 122.480 122.480 121.688 0.792 RESID 24 (T): HA 4.532 4.532 4.691 -0.159 RESID 24 (T): C 173.003 173.003 173.432 -0.429 RESID 24 (T): CA 61.182 61.182 60.897 0.285 RESID 24 (T): CB 71.402 71.402 70.522 0.880 RESID 24 (T): H 8.856 8.856 8.806 0.050 RESID 25 (D): N 126.508 126.508 125.683 0.825 RESID 25 (D): HA 4.697 4.697 4.867 -0.170 RESID 25 (D): C 176.417 176.417 175.439 0.978 RESID 25 (D): CA 53.225 53.225 53.908 -0.683 RESID 25 (D): CB 40.744 40.744 39.754 0.990 RESID 25 (D): H 8.984 8.984 8.781 0.203 RESID 26 (L): N 125.128 125.128 122.330 2.798 RESID 26 (L): HA 4.090 4.090 4.409 -0.319 RESID 26 (L): C 177.615 177.615 177.778 -0.163 RESID 26 (L): CA 56.409 56.409 55.481 0.928 RESID 26 (L): CB 42.808 42.808 42.496 0.312 RESID 26 (L): H 8.493 8.493 8.332 0.161 RESID 27 (V): N 116.931 116.931 120.532 -3.601 RESID 27 (V): HA 4.012 4.012 3.963 0.049 RESID 27 (V): C 176.064 176.064 176.460 -0.396 RESID 27 (V): CA 62.772 62.772 63.463 -0.691 RESID 27 (V): CB 34.397 34.397 32.118 2.279 RESID 27 (V): H 8.111 8.111 7.626 0.485 RESID 28 (G): N 111.338 111.338 108.659 2.679 RESID 28 (G): C 174.054 174.054 173.757 0.297 RESID 28 (G): CA 45.634 45.634 44.721 0.913 RESID 28 (G): H 8.947 8.947 7.741 1.206 RESID 29 (D): N 119.343 119.343 119.132 0.211 RESID 29 (D): C 175.806 175.806 174.788 1.018 RESID 29 (D): CA 52.520 52.520 55.234 -2.714 RESID 29 (D): CB 41.120 41.120 40.054 1.065 RESID 29 (D): H 7.802 7.802 8.203 -0.401 RESID 30 (Q): N 116.835 116.835 118.929 -2.094 RESID 30 (Q): HA 3.581 3.581 4.366 -0.785 RESID 30 (Q): C 174.351 174.351 174.682 -0.331 RESID 30 (Q): CA 57.299 57.299 54.684 2.615 RESID 30 (Q): CB 27.350 27.350 30.640 -3.290 RESID 30 (Q): H 9.284 9.284 7.914 1.370 RESID 31 (D): N 114.773 114.773 119.821 -5.048 RESID 31 (D): HA 4.757 4.757 4.498 0.259 RESID 31 (D): C 174.994 174.994 175.931 -0.937 RESID 31 (D): CA 53.587 53.587 55.823 -2.236 RESID 31 (D): CB 42.674 42.674 41.087 1.587 RESID 31 (D): H 7.762 7.762 8.499 -0.737 RESID 32 (H): N 116.715 116.715 117.712 -0.997 RESID 32 (H): HA 4.819 4.819 4.436 0.383 RESID 32 (H): CA 55.006 55.006 56.730 -1.724 RESID 32 (H): CB 30.246 30.246 29.809 0.437 RESID 32 (H): H 7.364 7.364 7.592 -0.228 RESID 33 (Y): N 118.888 118.888 121.385 -2.497 RESID 33 (Y): HA 5.281 5.281 4.358 0.923 RESID 33 (Y): C 175.344 175.344 173.602 1.742 RESID 33 (Y): CA 57.486 57.486 57.232 0.254 RESID 33 (Y): CB 42.046 42.046 42.897 -0.851 RESID 33 (Y): H 7.979 7.979 7.933 0.046 RESID 34 (A): N 124.471 124.471 124.279 0.192 RESID 34 (A): HA 4.979 4.979 4.736 0.243 RESID 34 (A): C 175.399 175.399 175.139 0.260 RESID 34 (A): CA 51.063 51.063 50.733 0.330 RESID 34 (A): CB 20.421 20.421 19.747 0.674 RESID 34 (A): H 9.214 9.214 8.640 0.574 RESID 35 (L): N 124.614 124.614 128.206 -3.592 RESID 35 (L): HA 4.959 4.959 5.004 -0.045 RESID 35 (L): C 174.694 174.694 174.693 0.001 RESID 35 (L): CA 53.283 53.283 53.698 -0.415 RESID 35 (L): CB 45.575 45.575 44.486 1.089 RESID 35 (L): H 8.855 8.855 9.131 -0.276 RESID 36 (E): N 127.949 127.949 126.845 1.104 RESID 36 (E): HA 5.234 5.234 4.917 0.317 RESID 36 (E): C 174.441 174.441 174.829 -0.388 RESID 36 (E): CA 54.797 54.797 54.054 0.743 RESID 36 (E): CB 31.608 31.608 31.004 0.604 RESID 36 (E): H 9.085 9.085 9.267 -0.182 RESID 37 (I): N 123.414 123.414 126.326 -2.912 RESID 37 (I): HA 5.195 5.195 5.087 0.108 RESID 37 (I): C 172.644 172.644 173.902 -1.258 RESID 37 (I): CA 58.298 58.298 58.774 -0.476 RESID 37 (I): CB 41.651 41.651 41.592 0.059 RESID 37 (I): H 8.709 8.709 7.752 0.957 RESID 38 (S): N 123.499 123.499 123.375 0.124 RESID 38 (S): HA 5.989 5.989 5.326 0.663 RESID 38 (S): C 173.645 173.645 172.820 0.825 RESID 38 (S): CA 55.428 55.428 57.599 -2.171 RESID 38 (S): CB 64.017 64.017 64.866 -0.849 RESID 38 (S): H 8.843 8.843 8.274 0.569 RESID 39 (D): N 122.449 122.449 125.389 -2.940 RESID 39 (D): HA 4.438 4.438 4.759 -0.321 RESID 39 (D): C 175.131 175.131 174.729 0.402 RESID 39 (D): CA 55.009 55.009 51.884 3.125 RESID 39 (D): CB 46.600 46.600 44.549 2.051 RESID 39 (D): H 8.211 8.211 8.055 0.156 RESID 40 (A): N 129.616 129.616 123.043 6.573 RESID 40 (A): HA 4.369 4.369 4.414 -0.045 RESID 40 (A): C 180.467 180.467 177.636 2.831 RESID 40 (A): CA 53.868 53.868 52.999 0.869 RESID 40 (A): CB 18.372 18.372 18.967 -0.595 RESID 40 (A): H 8.730 8.730 8.322 0.408 RESID 41 (Q): N 119.804 119.804 116.787 3.017 RESID 41 (Q): HA 3.970 3.970 4.331 -0.361 RESID 41 (Q): C 176.767 176.767 176.404 0.363 RESID 41 (Q): CA 58.257 58.257 56.620 1.637 RESID 41 (Q): CB 29.807 29.807 29.818 -0.011 RESID 41 (Q): H 10.188 10.188 7.767 2.421 RESID 42 (F): N 114.111 114.111 117.774 -3.663 RESID 42 (F): HA 4.559 4.559 4.613 -0.054 RESID 42 (F): C 176.183 176.183 175.581 0.602 RESID 42 (F): CA 55.829 55.829 55.752 0.077 RESID 42 (F): CB 37.612 37.612 38.191 -0.579 RESID 42 (F): H 7.010 7.010 7.104 -0.094 RESID 43 (N): N 118.260 118.260 120.968 -2.708 RESID 43 (N): HA 4.292 4.292 4.693 -0.401 RESID 43 (N): C 176.455 176.455 175.804 0.651 RESID 43 (N): CA 55.282 55.282 53.488 1.794 RESID 43 (N): CB 37.930 37.930 36.735 1.195 RESID 43 (N): H 7.528 7.528 8.183 -0.655 RESID 44 (G): N 111.528 111.528 106.879 4.649 RESID 44 (G): C 173.888 173.888 174.282 -0.394 RESID 44 (G): CA 45.606 45.606 45.151 0.454 RESID 44 (G): H 8.697 8.697 8.049 0.648 RESID 45 (L): N 120.387 120.387 121.096 -0.709 RESID 45 (L): HA 4.749 4.749 4.394 0.355 RESID 45 (L): C 178.175 178.175 176.148 2.027 RESID 45 (L): CA 53.328 53.328 55.155 -1.827 RESID 45 (L): CB 44.992 44.992 42.801 2.191 RESID 45 (L): H 7.565 7.565 7.949 -0.384 RESID 46 (S): N 118.894 118.894 113.655 5.239 RESID 46 (S): HA 4.313 4.313 4.545 -0.232 RESID 46 (S): C 174.896 174.896 175.970 -1.074 RESID 46 (S): CA 57.022 57.022 56.401 0.620 RESID 46 (S): CB 64.252 64.252 64.737 -0.485 RESID 46 (S): H 8.896 8.896 8.079 0.817 RESID 47 (L): N 124.460 124.460 124.878 -0.418 RESID 47 (L): HA 3.623 3.623 4.367 -0.744 RESID 47 (L): C 179.220 179.220 178.989 0.231 RESID 47 (L): CA 59.132 59.132 57.814 1.318 RESID 47 (L): CB 41.689 41.689 41.274 0.415 RESID 47 (L): H 8.720 8.720 8.943 -0.223 RESID 48 (I): N 115.654 115.654 118.031 -2.377 RESID 48 (I): HA 3.630 3.630 3.756 -0.126 RESID 48 (I): C 178.433 178.433 177.727 0.706 RESID 48 (I): CA 64.200 64.200 63.413 0.787 RESID 48 (I): CB 37.899 37.899 36.889 1.010 RESID 48 (I): H 7.920 7.920 8.070 -0.150 RESID 49 (N): N 120.529 120.529 118.720 1.809 RESID 49 (N): HA 4.651 4.651 4.411 0.240 RESID 49 (N): C 178.478 178.478 177.935 0.543 RESID 49 (N): CA 55.696 55.696 56.446 -0.750 RESID 49 (N): CB 37.894 37.894 37.776 0.118 RESID 49 (N): H 7.449 7.449 8.051 -0.602 RESID 50 (Q): N 122.483 122.483 119.611 2.872 RESID 50 (Q): HA 3.859 3.859 3.677 0.182 RESID 50 (Q): C 177.657 177.657 178.287 -0.630 RESID 50 (Q): CA 59.646 59.646 59.261 0.385 RESID 50 (Q): CB 27.921 27.921 28.547 -0.627 RESID 50 (Q): H 8.664 8.664 8.638 0.026 RESID 51 (H): N 116.297 116.297 118.453 -2.156 RESID 51 (H): HA 3.871 3.871 4.288 -0.417 RESID 51 (H): CA 59.635 59.635 58.874 0.761 RESID 51 (H): CB 30.111 30.111 30.067 0.044 RESID 51 (H): H 8.206 8.206 7.716 0.490 RESID 52 (K): N 120.443 120.443 120.320 0.123 RESID 52 (K): HA 3.854 3.854 4.158 -0.304 RESID 52 (K): C 178.162 178.162 178.429 -0.267 RESID 52 (K): CA 60.085 60.085 58.911 1.174 RESID 52 (K): CB 32.652 32.652 32.519 0.133 RESID 52 (K): H 8.282 8.282 7.928 0.354 RESID 53 (L): N 117.663 117.663 120.146 -2.483 RESID 53 (L): HA 4.121 4.121 3.962 0.159 RESID 53 (L): C 180.570 180.570 178.674 1.896 RESID 53 (L): CA 58.188 58.188 58.489 -0.301 RESID 53 (L): CB 42.854 42.854 42.045 0.809 RESID 53 (L): H 7.528 7.528 8.466 -0.938 RESID 54 (V): N 118.963 118.963 114.234 4.729 RESID 54 (V): HA 3.650 3.650 3.970 -0.320 RESID 54 (V): C 177.185 177.185 177.542 -0.357 RESID 54 (V): CA 66.678 66.678 66.283 0.395 RESID 54 (V): CB 31.630 31.630 31.172 0.458 RESID 54 (V): H 7.286 7.286 7.529 -0.243 RESID 55 (K): N 119.061 119.061 118.332 0.729 RESID 55 (K): HA 3.585 3.585 4.250 -0.665 RESID 55 (K): C 179.976 179.976 179.024 0.952 RESID 55 (K): CA 60.866 60.866 58.384 2.482 RESID 55 (K): CB 31.743 31.743 32.143 -0.400 RESID 55 (K): H 8.539 8.539 7.466 1.073 RESID 56 (N): N 117.807 117.807 119.294 -1.487 RESID 56 (N): HA 4.348 4.348 4.627 -0.279 RESID 56 (N): C 178.363 178.363 177.519 0.844 RESID 56 (N): CA 55.925 55.925 55.686 0.239 RESID 56 (N): CB 37.643 37.643 38.062 -0.419 RESID 56 (N): H 8.640 8.640 8.337 0.303 RESID 57 (A): N 122.142 122.142 122.121 0.021 RESID 57 (A): HA 4.153 4.153 4.333 -0.180 RESID 57 (A): C 178.976 178.976 178.196 0.780 RESID 57 (A): CA 54.504 54.504 54.613 -0.109 RESID 57 (A): CB 19.003 19.003 18.675 0.328 RESID 57 (A): H 7.436 7.436 8.507 -1.071 RESID 58 (L): N 115.109 115.109 110.409 4.700 RESID 58 (L): HA 4.344 4.344 4.585 -0.241 RESID 58 (L): C 177.792 177.792 177.700 0.092 RESID 58 (L): CA 53.791 53.791 56.111 -2.320 RESID 58 (L): CB 42.566 42.566 42.639 -0.073 RESID 58 (L): H 7.458 7.458 7.320 0.138 RESID 59 (S): N 117.442 117.442 114.938 2.504 RESID 59 (S): HA 3.967 3.967 4.308 -0.341 RESID 59 (S): C 175.721 175.721 176.030 -0.309 RESID 59 (S): CA 62.464 62.464 61.011 1.454 RESID 59 (S): CB 63.058 63.058 63.391 -0.333 RESID 59 (S): H 7.559 7.559 7.863 -0.304 RESID 60 (E): N 118.774 118.774 120.739 -1.965 RESID 60 (E): HA 4.149 4.149 4.255 -0.106 RESID 60 (E): C 177.223 177.223 177.767 -0.544 RESID 60 (E): CA 58.231 58.231 58.211 0.021 RESID 60 (E): CB 29.811 29.811 29.995 -0.184 RESID 60 (E): H 8.491 8.491 8.482 0.009 RESID 61 (I): N 112.097 112.097 117.906 -5.809 RESID 61 (I): HA 4.260 4.260 4.131 0.129 RESID 61 (I): C 177.352 177.352 175.728 1.624 RESID 61 (I): CA 61.434 61.434 61.024 0.410 RESID 61 (I): CB 39.900 39.900 37.757 2.143 RESID 61 (I): H 7.582 7.582 7.560 0.022 RESID 62 (L): N 124.848 124.848 117.433 7.415 RESID 62 (L): HA 4.193 4.193 4.014 0.179 RESID 62 (L): C 177.476 177.476 176.686 0.790 RESID 62 (L): CA 56.609 56.609 55.346 1.263 RESID 62 (L): CB 41.516 41.516 38.607 2.909 RESID 62 (L): H 8.113 8.113 7.768 0.345 RESID 63 (N): N 117.202 117.202 116.948 0.254 RESID 63 (N): HA 4.251 4.251 4.591 -0.340 RESID 63 (N): C 174.911 174.911 175.718 -0.807 RESID 63 (N): CA 55.685 55.685 54.461 1.224 RESID 63 (N): CB 37.948 37.948 39.524 -1.576 RESID 63 (N): H 8.507 8.507 8.158 0.349 RESID 64 (K): N 118.109 118.109 116.727 1.382 RESID 64 (K): HA 4.265 4.265 4.425 -0.160 RESID 64 (K): C 175.964 175.964 174.607 1.357 RESID 64 (K): CA 57.592 57.592 56.279 1.313 RESID 64 (K): CB 33.841 33.841 34.629 -0.788 RESID 64 (K): H 7.691 7.691 7.488 0.203 RESID 65 (K): N 116.060 116.060 122.768 -6.708 RESID 65 (K): HA 4.329 4.329 4.655 -0.326 RESID 65 (K): C 174.912 174.912 175.421 -0.509 RESID 65 (K): CA 56.422 56.422 54.980 1.442 RESID 65 (K): CB 34.292 34.292 32.030 2.262 RESID 65 (K): H 7.805 7.805 8.375 -0.570 RESID 66 (L): N 118.796 118.796 123.101 -4.305 RESID 66 (L): HA 4.483 4.483 4.405 0.078 RESID 66 (L): CA 54.089 54.089 54.725 -0.636 RESID 66 (L): CB 43.732 43.732 42.526 1.206 RESID 66 (L): H 7.386 7.386 8.316 -0.930 RESID 67 (H): HA 4.531 4.531 4.422 0.109 RESID 67 (H): CA 57.560 57.560 57.256 0.304 RESID 67 (H): CB 29.560 29.560 30.577 -1.017 RESID 68 (S): N 113.247 113.247 111.402 1.845 RESID 68 (S): HA 4.521 4.521 4.614 -0.093 RESID 68 (S): C 172.449 172.449 172.829 -0.380 RESID 68 (S): CA 57.887 57.887 57.837 0.050 RESID 68 (S): CB 63.781 63.781 64.408 -0.627 RESID 68 (S): H 7.505 7.505 8.043 -0.538 RESID 69 (I): N 122.511 122.511 118.336 4.175 RESID 69 (I): HA 4.960 4.960 5.004 -0.044 RESID 69 (I): C 173.796 173.796 174.678 -0.882 RESID 69 (I): CA 59.254 59.254 59.206 0.048 RESID 69 (I): CB 41.297 41.297 42.037 -0.740 RESID 69 (I): H 8.172 8.172 8.230 -0.058 RESID 70 (S): N 122.242 122.242 116.499 5.743 RESID 70 (S): HA 4.683 4.683 4.808 -0.125 RESID 70 (S): C 173.443 173.443 173.731 -0.288 RESID 70 (S): CA 56.687 56.687 57.674 -0.987 RESID 70 (S): CB 64.027 64.027 63.706 0.321 RESID 70 (S): H 8.428 8.428 8.280 0.148 RESID 71 (I): N 125.615 125.615 128.959 -3.344 RESID 71 (I): HA 4.169 4.169 4.535 -0.366 RESID 71 (I): C 173.769 173.769 174.376 -0.607 RESID 71 (I): CA 61.591 61.591 60.125 1.466 RESID 71 (I): CB 40.978 40.978 38.950 2.028 RESID 71 (I): H 8.615 8.615 8.811 -0.196 RESID 72 (K): N 129.141 129.141 128.308 0.833 RESID 72 (K): HA 4.628 4.628 4.492 0.136 RESID 72 (K): C 174.425 174.425 175.531 -1.106 RESID 72 (K): CA 55.278 55.278 55.390 -0.112 RESID 72 (K): CB 35.146 35.146 34.783 0.363 RESID 72 (K): H 8.419 8.419 8.762 -0.343 RESID 73 (T): N 116.054 116.054 115.851 0.203 RESID 73 (T): HA 4.695 4.695 4.446 0.249 RESID 73 (T): C 174.550 174.550 174.141 0.409 RESID 73 (T): CA 58.793 58.793 61.196 -2.403 RESID 73 (T): CB 68.752 68.752 69.555 -0.803 RESID 73 (T): H 8.258 8.258 8.289 -0.031 RESID 74 (I): N 124.787 124.787 127.791 -3.004 RESID 74 (I): HA 4.231 4.231 4.499 -0.268 RESID 74 (I): C 175.033 175.033 174.571 0.462 RESID 74 (I): CA 60.813 60.813 60.720 0.093 RESID 74 (I): CB 40.771 40.771 41.314 -0.543 RESID 74 (I): H 8.655 8.655 8.187 0.468 RESID 75 (S): N 121.778 121.778 120.714 1.064 RESID 75 (S): HA 4.574 4.574 5.057 -0.483 RESID 75 (S): C 173.153 173.153 173.210 -0.057 RESID 75 (S): CA 58.586 58.586 57.149 1.437 RESID 75 (S): CB 64.245 64.245 65.309 -1.064 RESID 75 (S): H 8.306 8.306 8.532 -0.226 N HA C CA CB H RESID 3 (I): 0.829 0.050 -1.731 -1.075 -0.204 0.356 RESID 4 (S): 0.995 0.160 -0.907 -1.744 2.172 -0.174 RESID 5 (A): -4.708 -0.338 1.283 1.156 -0.663 0.331 RESID 6 (E): 1.336 -0.273 1.003 1.137 0.393 -0.007 RESID 7 (E): 1.560 -0.314 0.550 1.480 -0.452 -0.232 RESID 8 (L): 0.258 -0.279 -0.084 0.020 -0.154 0.696 RESID 9 (E): 2.112 -0.424 -0.947 1.670 0.168 0.073 RESID 10 (K): -1.569 -0.306 1.431 1.311 0.354 -0.227 RESID 11 (I): 2.324 -0.303 2.881 1.777 -0.247 0.566 RESID 12 (L): 2.431 -0.264 0.885 1.986 1.271 0.764 RESID 13 (K): 0.120 -0.575 0.532 -0.173 -0.203 0.810 RESID 14 (K): -0.990 -0.128 0.685 0.712 -0.052 -0.404 RESID 15 (S): 0.309 -0.113 -1.319 1.519 -0.044 -1.170 RESID 16 (F): -1.273 -0.139 ----- 0.720 -0.562 0.542 RESID 17 (P): ----- 0.275 1.549 0.788 0.115 ----- RESID 18 (S): 3.487 0.405 -0.843 -2.510 0.185 0.844 RESID 19 (S): -0.410 0.240 1.132 -0.287 2.109 -0.524 RESID 20 (V): -6.254 0.005 0.809 0.612 1.058 0.336 RESID 21 (I): -1.218 0.270 -0.507 -0.250 2.721 0.212 RESID 22 (K): 0.818 -0.119 0.574 0.878 -1.181 0.434 RESID 23 (I): 3.844 -0.338 -1.133 0.687 -0.142 0.344 RESID 24 (T): 0.792 -0.159 -0.429 0.285 0.880 0.050 RESID 25 (D): 0.825 -0.170 0.978 -0.683 0.990 0.203 RESID 26 (L): 2.798 -0.319 -0.163 0.928 0.312 0.161 RESID 27 (V): -3.601 0.049 -0.396 -0.691 2.279 0.485 RESID 28 (G): 2.679 ----- 0.297 0.913 ----- 1.206 RESID 29 (D): 0.211 ----- 1.018 -2.714 1.065 -0.401 RESID 30 (Q): -2.094 -0.785 -0.331 2.615 -3.290 1.370 RESID 31 (D): -5.048 0.259 -0.937 -2.236 1.587 -0.737 RESID 32 (H): -0.997 0.383 ----- -1.724 0.437 -0.228 RESID 33 (Y): -2.497 0.923 1.742 0.254 -0.851 0.046 RESID 34 (A): 0.192 0.243 0.260 0.330 0.674 0.574 RESID 35 (L): -3.592 -0.045 0.001 -0.415 1.089 -0.276 RESID 36 (E): 1.104 0.317 -0.388 0.743 0.604 -0.182 RESID 37 (I): -2.912 0.108 -1.258 -0.476 0.059 0.957 RESID 38 (S): 0.124 0.663 0.825 -2.171 -0.849 0.569 RESID 39 (D): -2.940 -0.321 0.402 3.125 2.051 0.156 RESID 40 (A): 6.573 -0.045 2.831 0.869 -0.595 0.408 RESID 41 (Q): 3.017 -0.361 0.363 1.637 -0.011 2.421 RESID 42 (F): -3.663 -0.054 0.602 0.077 -0.579 -0.094 RESID 43 (N): -2.708 -0.401 0.651 1.794 1.195 -0.655 RESID 44 (G): 4.649 ----- -0.394 0.454 ----- 0.648 RESID 45 (L): -0.709 0.355 2.027 -1.827 2.191 -0.384 RESID 46 (S): 5.239 -0.232 -1.074 0.620 -0.485 0.817 RESID 47 (L): -0.418 -0.744 0.231 1.318 0.415 -0.223 RESID 48 (I): -2.377 -0.126 0.706 0.787 1.010 -0.150 RESID 49 (N): 1.809 0.240 0.543 -0.750 0.118 -0.602 RESID 50 (Q): 2.872 0.182 -0.630 0.385 -0.627 0.026 RESID 51 (H): -2.156 -0.417 ----- 0.761 0.044 0.490 RESID 52 (K): 0.123 -0.304 -0.267 1.174 0.133 0.354 RESID 53 (L): -2.483 0.159 1.896 -0.301 0.809 -0.938 RESID 54 (V): 4.729 -0.320 -0.357 0.395 0.458 -0.243 RESID 55 (K): 0.729 -0.665 0.952 2.482 -0.400 1.073 RESID 56 (N): -1.487 -0.279 0.844 0.239 -0.419 0.303 RESID 57 (A): 0.021 -0.180 0.780 -0.109 0.328 -1.071 RESID 58 (L): 4.700 -0.241 0.092 -2.320 -0.073 0.138 RESID 59 (S): 2.504 -0.341 -0.309 1.454 -0.333 -0.304 RESID 60 (E): -1.965 -0.106 -0.544 0.021 -0.184 0.009 RESID 61 (I): -5.809 0.129 1.624 0.410 2.143 0.022 RESID 62 (L): 7.415 0.179 0.790 1.263 2.909 0.345 RESID 63 (N): 0.254 -0.340 -0.807 1.224 -1.576 0.349 RESID 64 (K): 1.382 -0.160 1.357 1.313 -0.788 0.203 RESID 65 (K): -6.708 -0.326 -0.509 1.442 2.262 -0.570 RESID 66 (L): -4.305 0.078 ----- -0.636 1.206 -0.930 RESID 67 (H): ----- 0.109 ----- 0.304 -1.017 ----- RESID 68 (S): 1.845 -0.093 -0.380 0.050 -0.627 -0.538 RESID 69 (I): 4.175 -0.044 -0.882 0.048 -0.740 -0.058 RESID 70 (S): 5.743 -0.125 -0.288 -0.987 0.321 0.148 RESID 71 (I): -3.344 -0.366 -0.607 1.466 2.028 -0.196 RESID 72 (K): 0.833 0.136 -1.106 -0.112 0.363 -0.343 RESID 73 (T): 0.203 0.249 0.409 -2.403 -0.803 -0.031 RESID 74 (I): -3.004 -0.268 0.462 0.093 -0.543 0.468 RESID 75 (S): 1.064 -0.483 -0.057 1.437 -1.064 -0.226 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 72 Average Difference: -0.108 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 75 Average Difference: 0.085 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 69 Average Difference: -0.244 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 74 Average Difference: -0.313 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 72 Average Difference: -0.293 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 72 Average Difference: -0.110 +/- 0.595 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 123.364 0.779 RESID 2 (A): HA 4.434 4.434 4.886 -0.452 RESID 2 (A): C 177.129 177.129 176.606 0.523 RESID 2 (A): CA 52.125 52.125 51.546 0.579 RESID 2 (A): CB 20.239 20.239 20.746 -0.507 RESID 2 (A): H 7.998 7.998 8.219 -0.221 RESID 3 (I): N 120.462 120.462 120.057 0.405 RESID 3 (I): HA 4.344 4.344 4.336 0.008 RESID 3 (I): C 173.994 173.994 175.026 -1.032 RESID 3 (I): CA 59.558 59.558 61.035 -1.477 RESID 3 (I): CB 39.826 39.826 41.276 -1.450 RESID 3 (I): H 8.659 8.659 8.320 0.339 RESID 4 (S): N 122.216 122.216 121.988 0.228 RESID 4 (S): HA 4.532 4.532 4.389 0.143 RESID 4 (S): C 174.562 174.562 175.621 -1.059 RESID 4 (S): CA 57.162 57.162 58.388 -1.226 RESID 4 (S): CB 65.966 65.966 64.031 1.935 RESID 4 (S): H 8.376 8.376 8.503 -0.127 RESID 5 (A): N 124.531 124.531 129.466 -4.935 RESID 5 (A): HA 3.525 3.525 3.959 -0.434 RESID 5 (A): C 179.834 179.834 178.975 0.859 RESID 5 (A): CA 55.516 55.516 54.514 1.002 RESID 5 (A): CB 18.050 18.050 18.506 -0.456 RESID 5 (A): H 8.986 8.986 8.744 0.242 RESID 6 (E): N 117.333 117.333 116.638 0.695 RESID 6 (E): HA 3.922 3.922 4.203 -0.281 RESID 6 (E): C 179.125 179.125 178.433 0.692 RESID 6 (E): CA 59.744 59.744 58.680 1.064 RESID 6 (E): CB 29.270 29.270 28.782 0.489 RESID 6 (E): H 8.526 8.526 8.851 -0.325 RESID 7 (E): N 120.933 120.933 119.495 1.438 RESID 7 (E): HA 3.874 3.874 4.129 -0.255 RESID 7 (E): C 178.705 178.705 178.275 0.430 RESID 7 (E): CA 59.016 59.016 58.381 0.635 RESID 7 (E): CB 29.609 29.609 29.699 -0.090 RESID 7 (E): H 7.696 7.696 8.258 -0.562 RESID 8 (L): N 120.345 120.345 120.212 0.133 RESID 8 (L): HA 3.728 3.728 4.089 -0.361 RESID 8 (L): C 177.984 177.984 177.978 0.006 RESID 8 (L): CA 57.938 57.938 57.374 0.564 RESID 8 (L): CB 41.743 41.743 42.093 -0.350 RESID 8 (L): H 8.092 8.092 7.436 0.656 RESID 9 (E): N 118.656 118.656 118.118 0.538 RESID 9 (E): HA 3.528 3.528 3.916 -0.388 RESID 9 (E): C 177.280 177.280 178.526 -1.246 RESID 9 (E): CA 60.629 60.629 59.124 1.505 RESID 9 (E): CB 29.143 29.143 28.886 0.257 RESID 9 (E): H 8.104 8.104 7.914 0.190 RESID 10 (K): N 117.661 117.661 118.724 -1.063 RESID 10 (K): HA 3.773 3.773 4.029 -0.256 RESID 10 (K): C 179.895 179.895 178.705 1.190 RESID 10 (K): CA 59.921 59.921 58.577 1.344 RESID 10 (K): CB 32.387 32.387 31.890 0.497 RESID 10 (K): H 7.565 7.565 7.592 -0.027 RESID 11 (I): N 119.359 119.359 119.325 0.034 RESID 11 (I): HA 3.616 3.616 3.714 -0.098 RESID 11 (I): C 179.908 179.908 177.845 2.063 RESID 11 (I): CA 64.980 64.980 64.827 0.153 RESID 11 (I): CB 38.415 38.415 38.061 0.354 RESID 11 (I): H 7.894 7.894 7.282 0.612 RESID 12 (L): N 121.478 121.478 120.632 0.846 RESID 12 (L): HA 3.973 3.973 3.818 0.155 RESID 12 (L): C 179.346 179.346 179.062 0.284 RESID 12 (L): CA 58.306 58.306 57.908 0.398 RESID 12 (L): CB 42.853 42.853 41.043 1.810 RESID 12 (L): H 8.180 8.180 7.823 0.357 RESID 13 (K): N 119.072 119.072 118.026 1.046 RESID 13 (K): HA 3.791 3.791 4.164 -0.373 RESID 13 (K): C 177.763 177.763 178.045 -0.282 RESID 13 (K): CA 57.895 57.895 58.640 -0.745 RESID 13 (K): CB 32.080 32.080 32.077 0.003 RESID 13 (K): H 8.648 8.648 8.391 0.257 RESID 14 (K): N 116.972 116.972 117.155 -0.183 RESID 14 (K): HA 3.963 3.963 4.088 -0.125 RESID 14 (K): C 178.525 178.525 177.843 0.682 RESID 14 (K): CA 59.180 59.180 58.225 0.955 RESID 14 (K): CB 32.102 32.102 32.434 -0.333 RESID 14 (K): H 7.225 7.225 7.851 -0.626 RESID 15 (S): N 111.938 111.938 113.075 -1.137 RESID 15 (S): HA 4.206 4.206 4.307 -0.101 RESID 15 (S): C 172.812 172.812 174.528 -1.716 RESID 15 (S): CA 60.745 60.745 59.330 1.415 RESID 15 (S): CB 64.381 64.381 64.442 -0.061 RESID 15 (S): H 6.913 6.913 7.611 -0.698 RESID 16 (F): N 118.448 118.448 120.977 -2.529 RESID 16 (F): HA 4.856 4.856 4.954 -0.098 RESID 16 (F): CA 54.828 54.828 54.134 0.694 RESID 16 (F): CB 37.569 37.569 37.963 -0.394 RESID 16 (F): H 8.222 8.222 8.130 0.092 RESID 17 (P): HA 4.573 4.573 4.309 0.264 RESID 17 (P): C 178.807 178.807 177.697 1.110 RESID 17 (P): CA 65.800 65.800 64.933 0.867 RESID 17 (P): CB 32.018 32.018 31.838 0.180 RESID 18 (S): N 116.179 116.179 113.245 2.934 RESID 18 (S): HA 4.716 4.716 4.244 0.472 RESID 18 (S): C 174.085 174.085 174.727 -0.642 RESID 18 (S): CA 57.161 57.161 58.995 -1.834 RESID 18 (S): CB 63.144 63.144 62.907 0.237 RESID 18 (S): H 9.427 9.427 8.394 1.033 RESID 19 (S): N 116.639 116.639 116.981 -0.342 RESID 19 (S): HA 4.750 4.750 4.499 0.251 RESID 19 (S): C 175.392 175.392 174.572 0.820 RESID 19 (S): CA 58.398 58.398 58.975 -0.577 RESID 19 (S): CB 66.246 66.246 64.231 2.015 RESID 19 (S): H 7.303 7.303 7.591 -0.288 RESID 20 (V): N 119.200 119.200 124.523 -5.323 RESID 20 (V): HA 4.151 4.151 4.235 -0.084 RESID 20 (V): C 175.866 175.866 174.821 1.045 RESID 20 (V): CA 62.633 62.633 61.859 0.774 RESID 20 (V): CB 33.213 33.213 30.816 2.397 RESID 20 (V): H 8.354 8.354 7.922 0.432 RESID 21 (I): N 128.342 128.342 129.148 -0.806 RESID 21 (I): HA 4.685 4.685 4.558 0.127 RESID 21 (I): C 174.757 174.757 175.258 -0.501 RESID 21 (I): CA 60.521 60.521 60.855 -0.334 RESID 21 (I): CB 41.455 41.455 37.860 3.595 RESID 21 (I): H 8.668 8.668 8.132 0.536 RESID 22 (K): N 128.866 128.866 128.497 0.369 RESID 22 (K): HA 4.543 4.543 4.707 -0.164 RESID 22 (K): C 174.900 174.900 174.450 0.450 RESID 22 (K): CA 55.561 55.561 54.328 1.233 RESID 22 (K): CB 35.490 35.490 36.929 -1.440 RESID 22 (K): H 9.004 9.004 7.973 1.031 RESID 23 (I): N 127.570 127.570 122.536 5.034 RESID 23 (I): HA 4.817 4.817 4.975 -0.158 RESID 23 (I): C 175.206 175.206 176.059 -0.853 RESID 23 (I): CA 60.258 60.258 60.077 0.181 RESID 23 (I): CB 40.379 40.379 40.492 -0.113 RESID 23 (I): H 8.869 8.869 8.483 0.386 RESID 24 (T): N 122.480 122.480 123.420 -0.940 RESID 24 (T): HA 4.532 4.532 4.688 -0.156 RESID 24 (T): C 173.003 173.003 173.002 0.001 RESID 24 (T): CA 61.182 61.182 60.701 0.481 RESID 24 (T): CB 71.402 71.402 71.460 -0.058 RESID 24 (T): H 8.856 8.856 8.282 0.574 RESID 25 (D): N 126.508 126.508 124.730 1.778 RESID 25 (D): HA 4.697 4.697 4.858 -0.161 RESID 25 (D): C 176.417 176.417 175.153 1.264 RESID 25 (D): CA 53.225 53.225 53.877 -0.652 RESID 25 (D): CB 40.744 40.744 41.075 -0.331 RESID 25 (D): H 8.984 8.984 8.583 0.401 RESID 26 (L): N 125.128 125.128 125.366 -0.238 RESID 26 (L): HA 4.090 4.090 4.223 -0.133 RESID 26 (L): C 177.615 177.615 177.488 0.127 RESID 26 (L): CA 56.409 56.409 56.904 -0.494 RESID 26 (L): CB 42.808 42.808 42.403 0.405 RESID 26 (L): H 8.493 8.493 8.766 -0.273 RESID 27 (V): N 116.931 116.931 115.118 1.813 RESID 27 (V): HA 4.012 4.012 4.116 -0.104 RESID 27 (V): C 176.064 176.064 176.453 -0.389 RESID 27 (V): CA 62.772 62.772 62.272 0.500 RESID 27 (V): CB 34.397 34.397 32.798 1.599 RESID 27 (V): H 8.111 8.111 7.534 0.577 RESID 28 (G): N 111.338 111.338 109.984 1.354 RESID 28 (G): C 174.054 174.054 174.155 -0.101 RESID 28 (G): CA 45.634 45.634 45.744 -0.110 RESID 28 (G): H 8.947 8.947 8.161 0.786 RESID 29 (D): N 119.343 119.343 119.095 0.248 RESID 29 (D): C 175.806 175.806 177.375 -1.569 RESID 29 (D): CA 52.520 52.520 55.177 -2.657 RESID 29 (D): CB 41.120 41.120 41.600 -0.480 RESID 29 (D): H 7.802 7.802 8.652 -0.850 RESID 30 (Q): N 116.835 116.835 118.898 -2.063 RESID 30 (Q): HA 3.581 3.581 4.492 -0.911 RESID 30 (Q): C 174.351 174.351 174.019 0.332 RESID 30 (Q): CA 57.299 57.299 55.460 1.839 RESID 30 (Q): CB 27.350 27.350 29.019 -1.669 RESID 30 (Q): H 9.284 9.284 7.766 1.518 RESID 31 (D): N 114.773 114.773 117.115 -2.342 RESID 31 (D): HA 4.757 4.757 4.212 0.545 RESID 31 (D): C 174.994 174.994 174.321 0.673 RESID 31 (D): CA 53.587 53.587 54.326 -0.739 RESID 31 (D): CB 42.674 42.674 39.287 3.387 RESID 31 (D): H 7.762 7.762 8.367 -0.605 RESID 32 (H): N 116.715 116.715 118.215 -1.500 RESID 32 (H): HA 4.819 4.819 4.173 0.646 RESID 32 (H): CA 55.006 55.006 56.543 -1.537 RESID 32 (H): CB 30.246 30.246 30.137 0.110 RESID 32 (H): H 7.364 7.364 7.776 -0.412 RESID 33 (Y): N 118.888 118.888 124.088 -5.200 RESID 33 (Y): HA 5.281 5.281 4.727 0.554 RESID 33 (Y): C 175.344 175.344 174.197 1.147 RESID 33 (Y): CA 57.486 57.486 56.112 1.374 RESID 33 (Y): CB 42.046 42.046 40.654 1.392 RESID 33 (Y): H 7.979 7.979 8.392 -0.413 RESID 34 (A): N 124.471 124.471 126.614 -2.143 RESID 34 (A): HA 4.979 4.979 4.670 0.309 RESID 34 (A): C 175.399 175.399 175.802 -0.403 RESID 34 (A): CA 51.063 51.063 50.694 0.369 RESID 34 (A): CB 20.421 20.421 19.558 0.863 RESID 34 (A): H 9.214 9.214 9.051 0.163 RESID 35 (L): N 124.614 124.614 128.740 -4.126 RESID 35 (L): HA 4.959 4.959 4.848 0.111 RESID 35 (L): C 174.694 174.694 175.300 -0.606 RESID 35 (L): CA 53.283 53.283 54.313 -1.030 RESID 35 (L): CB 45.575 45.575 42.972 2.603 RESID 35 (L): H 8.855 8.855 8.780 0.075 RESID 36 (E): N 127.949 127.949 126.984 0.965 RESID 36 (E): HA 5.234 5.234 4.870 0.364 RESID 36 (E): C 174.441 174.441 174.925 -0.484 RESID 36 (E): CA 54.797 54.797 54.155 0.642 RESID 36 (E): CB 31.608 31.608 31.387 0.221 RESID 36 (E): H 9.085 9.085 8.778 0.307 RESID 37 (I): N 123.414 123.414 124.744 -1.330 RESID 37 (I): HA 5.195 5.195 4.798 0.397 RESID 37 (I): C 172.644 172.644 173.639 -0.995 RESID 37 (I): CA 58.298 58.298 59.787 -1.489 RESID 37 (I): CB 41.651 41.651 41.417 0.234 RESID 37 (I): H 8.709 8.709 7.853 0.856 RESID 38 (S): N 123.499 123.499 123.982 -0.483 RESID 38 (S): HA 5.989 5.989 5.422 0.567 RESID 38 (S): C 173.645 173.645 173.465 0.180 RESID 38 (S): CA 55.428 55.428 56.172 -0.744 RESID 38 (S): CB 64.017 64.017 64.048 -0.031 RESID 38 (S): H 8.843 8.843 8.703 0.140 RESID 39 (D): N 122.449 122.449 126.946 -4.497 RESID 39 (D): HA 4.438 4.438 4.958 -0.520 RESID 39 (D): C 175.131 175.131 174.086 1.045 RESID 39 (D): CA 55.009 55.009 53.429 1.580 RESID 39 (D): CB 46.600 46.600 43.058 3.542 RESID 39 (D): H 8.211 8.211 8.016 0.195 RESID 40 (A): N 129.616 129.616 119.562 10.054 RESID 40 (A): HA 4.369 4.369 4.503 -0.134 RESID 40 (A): C 180.467 180.467 177.766 2.701 RESID 40 (A): CA 53.868 53.868 52.206 1.663 RESID 40 (A): CB 18.372 18.372 17.972 0.400 RESID 40 (A): H 8.730 8.730 8.608 0.122 RESID 41 (Q): N 119.804 119.804 117.923 1.881 RESID 41 (Q): HA 3.970 3.970 4.221 -0.251 RESID 41 (Q): C 176.767 176.767 176.364 0.403 RESID 41 (Q): CA 58.257 58.257 56.415 1.842 RESID 41 (Q): CB 29.807 29.807 29.915 -0.108 RESID 41 (Q): H 10.188 10.188 7.837 2.351 RESID 42 (F): N 114.111 114.111 119.035 -4.924 RESID 42 (F): HA 4.559 4.559 4.563 -0.004 RESID 42 (F): C 176.183 176.183 174.551 1.632 RESID 42 (F): CA 55.829 55.829 57.066 -1.237 RESID 42 (F): CB 37.612 37.612 38.789 -1.177 RESID 42 (F): H 7.010 7.010 7.820 -0.810 RESID 43 (N): N 118.260 118.260 118.870 -0.610 RESID 43 (N): HA 4.292 4.292 4.752 -0.460 RESID 43 (N): C 176.455 176.455 176.052 0.403 RESID 43 (N): CA 55.282 55.282 53.640 1.642 RESID 43 (N): CB 37.930 37.930 38.782 -0.852 RESID 43 (N): H 7.528 7.528 7.893 -0.365 RESID 44 (G): N 111.528 111.528 111.538 -0.010 RESID 44 (G): C 173.888 173.888 174.097 -0.209 RESID 44 (G): CA 45.606 45.606 45.158 0.448 RESID 44 (G): H 8.697 8.697 8.695 0.002 RESID 45 (L): N 120.387 120.387 119.645 0.742 RESID 45 (L): HA 4.749 4.749 4.762 -0.013 RESID 45 (L): C 178.175 178.175 175.778 2.397 RESID 45 (L): CA 53.328 53.328 53.529 -0.201 RESID 45 (L): CB 44.992 44.992 44.329 0.663 RESID 45 (L): H 7.565 7.565 7.793 -0.228 RESID 46 (S): N 118.894 118.894 114.397 4.497 RESID 46 (S): HA 4.313 4.313 4.730 -0.417 RESID 46 (S): C 174.896 174.896 175.656 -0.760 RESID 46 (S): CA 57.022 57.022 56.351 0.671 RESID 46 (S): CB 64.252 64.252 64.719 -0.467 RESID 46 (S): H 8.896 8.896 8.214 0.682 RESID 47 (L): N 124.460 124.460 121.777 2.683 RESID 47 (L): HA 3.623 3.623 4.404 -0.781 RESID 47 (L): C 179.220 179.220 178.692 0.528 RESID 47 (L): CA 59.132 59.132 57.865 1.266 RESID 47 (L): CB 41.689 41.689 41.456 0.233 RESID 47 (L): H 8.720 8.720 8.845 -0.125 RESID 48 (I): N 115.654 115.654 119.399 -3.745 RESID 48 (I): HA 3.630 3.630 3.953 -0.323 RESID 48 (I): C 178.433 178.433 177.641 0.792 RESID 48 (I): CA 64.200 64.200 63.291 0.908 RESID 48 (I): CB 37.899 37.899 36.509 1.390 RESID 48 (I): H 7.920 7.920 7.567 0.353 RESID 49 (N): N 120.529 120.529 118.759 1.770 RESID 49 (N): HA 4.651 4.651 4.559 0.092 RESID 49 (N): C 178.478 178.478 178.309 0.169 RESID 49 (N): CA 55.696 55.696 56.328 -0.632 RESID 49 (N): CB 37.894 37.894 37.632 0.262 RESID 49 (N): H 7.449 7.449 8.515 -1.066 RESID 50 (Q): N 122.483 122.483 119.214 3.269 RESID 50 (Q): HA 3.859 3.859 4.327 -0.468 RESID 50 (Q): C 177.657 177.657 178.240 -0.583 RESID 50 (Q): CA 59.646 59.646 59.077 0.569 RESID 50 (Q): CB 27.921 27.921 28.787 -0.866 RESID 50 (Q): H 8.664 8.664 8.321 0.343 RESID 51 (H): N 116.297 116.297 119.157 -2.860 RESID 51 (H): HA 3.871 3.871 4.389 -0.518 RESID 51 (H): CA 59.635 59.635 59.303 0.332 RESID 51 (H): CB 30.111 30.111 30.361 -0.250 RESID 51 (H): H 8.206 8.206 7.698 0.508 RESID 52 (K): N 120.443 120.443 119.807 0.636 RESID 52 (K): HA 3.854 3.854 4.278 -0.424 RESID 52 (K): C 178.162 178.162 178.266 -0.104 RESID 52 (K): CA 60.085 60.085 59.195 0.890 RESID 52 (K): CB 32.652 32.652 32.263 0.389 RESID 52 (K): H 8.282 8.282 8.363 -0.081 RESID 53 (L): N 117.663 117.663 120.841 -3.178 RESID 53 (L): HA 4.121 4.121 4.140 -0.019 RESID 53 (L): C 180.570 180.570 178.908 1.662 RESID 53 (L): CA 58.188 58.188 58.073 0.115 RESID 53 (L): CB 42.854 42.854 42.318 0.536 RESID 53 (L): H 7.528 7.528 8.010 -0.482 RESID 54 (V): N 118.963 118.963 115.207 3.756 RESID 54 (V): HA 3.650 3.650 3.798 -0.148 RESID 54 (V): C 177.185 177.185 178.004 -0.819 RESID 54 (V): CA 66.678 66.678 66.125 0.553 RESID 54 (V): CB 31.630 31.630 31.244 0.386 RESID 54 (V): H 7.286 7.286 7.623 -0.337 RESID 55 (K): N 119.061 119.061 118.142 0.919 RESID 55 (K): HA 3.585 3.585 4.207 -0.622 RESID 55 (K): C 179.976 179.976 178.874 1.102 RESID 55 (K): CA 60.866 60.866 58.215 2.651 RESID 55 (K): CB 31.743 31.743 32.100 -0.357 RESID 55 (K): H 8.539 8.539 7.524 1.015 RESID 56 (N): N 117.807 117.807 118.335 -0.528 RESID 56 (N): HA 4.348 4.348 4.588 -0.240 RESID 56 (N): C 178.363 178.363 177.569 0.794 RESID 56 (N): CA 55.925 55.925 55.539 0.385 RESID 56 (N): CB 37.643 37.643 38.451 -0.808 RESID 56 (N): H 8.640 8.640 7.965 0.675 RESID 57 (A): N 122.142 122.142 121.839 0.303 RESID 57 (A): HA 4.153 4.153 4.071 0.082 RESID 57 (A): C 178.976 178.976 177.533 1.443 RESID 57 (A): CA 54.504 54.504 54.336 0.168 RESID 57 (A): CB 19.003 19.003 18.843 0.160 RESID 57 (A): H 7.436 7.436 8.169 -0.733 RESID 58 (L): N 115.109 115.109 110.020 5.089 RESID 58 (L): HA 4.344 4.344 4.732 -0.388 RESID 58 (L): C 177.792 177.792 176.697 1.095 RESID 58 (L): CA 53.791 53.791 54.365 -0.574 RESID 58 (L): CB 42.566 42.566 41.726 0.840 RESID 58 (L): H 7.458 7.458 7.109 0.349 RESID 59 (S): N 117.442 117.442 117.521 -0.079 RESID 59 (S): HA 3.967 3.967 4.390 -0.423 RESID 59 (S): C 175.721 175.721 176.025 -0.304 RESID 59 (S): CA 62.464 62.464 61.727 0.737 RESID 59 (S): CB 63.058 63.058 63.849 -0.791 RESID 59 (S): H 7.559 7.559 8.145 -0.586 RESID 60 (E): N 118.774 118.774 121.107 -2.333 RESID 60 (E): HA 4.149 4.149 4.134 0.015 RESID 60 (E): C 177.223 177.223 178.014 -0.791 RESID 60 (E): CA 58.231 58.231 58.679 -0.448 RESID 60 (E): CB 29.811 29.811 29.314 0.497 RESID 60 (E): H 8.491 8.491 8.138 0.353 RESID 61 (I): N 112.097 112.097 119.174 -7.077 RESID 61 (I): HA 4.260 4.260 3.951 0.309 RESID 61 (I): C 177.352 177.352 176.099 1.253 RESID 61 (I): CA 61.434 61.434 62.263 -0.829 RESID 61 (I): CB 39.900 39.900 38.470 1.430 RESID 61 (I): H 7.582 7.582 7.866 -0.284 RESID 62 (L): N 124.848 124.848 117.390 7.458 RESID 62 (L): HA 4.193 4.193 4.136 0.057 RESID 62 (L): C 177.476 177.476 176.589 0.887 RESID 62 (L): CA 56.609 56.609 55.215 1.394 RESID 62 (L): CB 41.516 41.516 40.073 1.443 RESID 62 (L): H 8.113 8.113 8.058 0.055 RESID 63 (N): N 117.202 117.202 116.351 0.851 RESID 63 (N): HA 4.251 4.251 4.387 -0.136 RESID 63 (N): C 174.911 174.911 175.612 -0.701 RESID 63 (N): CA 55.685 55.685 55.391 0.294 RESID 63 (N): CB 37.948 37.948 38.638 -0.689 RESID 63 (N): H 8.507 8.507 8.499 0.008 RESID 64 (K): N 118.109 118.109 119.732 -1.623 RESID 64 (K): HA 4.265 4.265 4.259 0.006 RESID 64 (K): C 175.964 175.964 174.713 1.251 RESID 64 (K): CA 57.592 57.592 55.468 2.124 RESID 64 (K): CB 33.841 33.841 33.320 0.521 RESID 64 (K): H 7.691 7.691 8.043 -0.352 RESID 65 (K): N 116.060 116.060 121.885 -5.825 RESID 65 (K): HA 4.329 4.329 4.642 -0.313 RESID 65 (K): C 174.912 174.912 175.162 -0.250 RESID 65 (K): CA 56.422 56.422 55.757 0.665 RESID 65 (K): CB 34.292 34.292 33.836 0.456 RESID 65 (K): H 7.805 7.805 8.400 -0.595 RESID 66 (L): N 118.796 118.796 121.530 -2.734 RESID 66 (L): HA 4.483 4.483 4.124 0.359 RESID 66 (L): CA 54.089 54.089 55.750 -1.661 RESID 66 (L): CB 43.732 43.732 40.224 3.508 RESID 66 (L): H 7.386 7.386 8.664 -1.278 RESID 67 (H): HA 4.531 4.531 4.889 -0.358 RESID 67 (H): CA 57.560 57.560 54.606 2.954 RESID 67 (H): CB 29.560 29.560 30.535 -0.975 RESID 68 (S): N 113.247 113.247 120.420 -7.173 RESID 68 (S): HA 4.521 4.521 4.726 -0.205 RESID 68 (S): C 172.449 172.449 174.015 -1.566 RESID 68 (S): CA 57.887 57.887 57.516 0.371 RESID 68 (S): CB 63.781 63.781 63.670 0.111 RESID 68 (S): H 7.505 7.505 8.507 -1.002 RESID 69 (I): N 122.511 122.511 119.813 2.698 RESID 69 (I): HA 4.960 4.960 4.643 0.317 RESID 69 (I): C 173.796 173.796 174.592 -0.796 RESID 69 (I): CA 59.254 59.254 59.585 -0.331 RESID 69 (I): CB 41.297 41.297 40.762 0.535 RESID 69 (I): H 8.172 8.172 8.171 0.001 RESID 70 (S): N 122.242 122.242 116.335 5.907 RESID 70 (S): HA 4.683 4.683 4.771 -0.088 RESID 70 (S): C 173.443 173.443 173.915 -0.472 RESID 70 (S): CA 56.687 56.687 57.832 -1.145 RESID 70 (S): CB 64.027 64.027 64.472 -0.445 RESID 70 (S): H 8.428 8.428 8.389 0.039 RESID 71 (I): N 125.615 125.615 125.723 -0.108 RESID 71 (I): HA 4.169 4.169 4.612 -0.443 RESID 71 (I): C 173.769 173.769 174.718 -0.949 RESID 71 (I): CA 61.591 61.591 60.126 1.465 RESID 71 (I): CB 40.978 40.978 39.561 1.417 RESID 71 (I): H 8.615 8.615 8.625 -0.010 RESID 72 (K): N 129.141 129.141 128.676 0.465 RESID 72 (K): HA 4.628 4.628 4.492 0.136 RESID 72 (K): C 174.425 174.425 175.616 -1.191 RESID 72 (K): CA 55.278 55.278 55.679 -0.401 RESID 72 (K): CB 35.146 35.146 34.648 0.498 RESID 72 (K): H 8.419 8.419 8.697 -0.278 RESID 73 (T): N 116.054 116.054 116.699 -0.645 RESID 73 (T): HA 4.695 4.695 4.273 0.422 RESID 73 (T): C 174.550 174.550 174.244 0.306 RESID 73 (T): CA 58.793 58.793 61.701 -2.908 RESID 73 (T): CB 68.752 68.752 69.161 -0.409 RESID 73 (T): H 8.258 8.258 8.311 -0.053 RESID 74 (I): N 124.787 124.787 128.497 -3.710 RESID 74 (I): HA 4.231 4.231 4.474 -0.243 RESID 74 (I): C 175.033 175.033 174.401 0.632 RESID 74 (I): CA 60.813 60.813 60.666 0.146 RESID 74 (I): CB 40.771 40.771 41.438 -0.667 RESID 74 (I): H 8.655 8.655 8.030 0.625 RESID 75 (S): N 121.778 121.778 120.774 1.004 RESID 75 (S): HA 4.574 4.574 5.402 -0.828 RESID 75 (S): C 173.153 173.153 173.921 -0.768 RESID 75 (S): CA 58.586 58.586 56.626 1.960 RESID 75 (S): CB 64.245 64.245 65.796 -1.551 RESID 75 (S): H 8.306 8.306 8.520 -0.214 N HA C CA CB H RESID 3 (I): 0.405 0.008 -1.032 -1.477 -1.450 0.339 RESID 4 (S): 0.228 0.143 -1.059 -1.226 1.935 -0.127 RESID 5 (A): -4.935 -0.434 0.859 1.002 -0.456 0.242 RESID 6 (E): 0.695 -0.281 0.692 1.064 0.489 -0.325 RESID 7 (E): 1.438 -0.255 0.430 0.635 -0.090 -0.562 RESID 8 (L): 0.133 -0.361 0.006 0.564 -0.350 0.656 RESID 9 (E): 0.538 -0.388 -1.246 1.505 0.257 0.190 RESID 10 (K): -1.063 -0.256 1.190 1.344 0.497 -0.027 RESID 11 (I): 0.034 -0.098 2.063 0.153 0.354 0.612 RESID 12 (L): 0.846 0.155 0.284 0.398 1.810 0.357 RESID 13 (K): 1.046 -0.373 -0.282 -0.745 0.003 0.257 RESID 14 (K): -0.183 -0.125 0.682 0.955 -0.333 -0.626 RESID 15 (S): -1.137 -0.101 -1.716 1.415 -0.061 -0.698 RESID 16 (F): -2.529 -0.098 ----- 0.694 -0.394 0.092 RESID 17 (P): ----- 0.264 1.110 0.867 0.180 ----- RESID 18 (S): 2.934 0.472 -0.642 -1.834 0.237 1.033 RESID 19 (S): -0.342 0.251 0.820 -0.577 2.015 -0.288 RESID 20 (V): -5.323 -0.084 1.045 0.774 2.397 0.432 RESID 21 (I): -0.806 0.127 -0.501 -0.334 3.595 0.536 RESID 22 (K): 0.369 -0.164 0.450 1.233 -1.440 1.031 RESID 23 (I): 5.034 -0.158 -0.853 0.181 -0.113 0.386 RESID 24 (T): -0.940 -0.156 0.001 0.481 -0.058 0.574 RESID 25 (D): 1.778 -0.161 1.264 -0.652 -0.331 0.401 RESID 26 (L): -0.238 -0.133 0.127 -0.494 0.405 -0.273 RESID 27 (V): 1.813 -0.104 -0.389 0.500 1.599 0.577 RESID 28 (G): 1.354 ----- -0.101 -0.110 ----- 0.786 RESID 29 (D): 0.248 ----- -1.569 -2.657 -0.480 -0.850 RESID 30 (Q): -2.063 -0.911 0.332 1.839 -1.669 1.518 RESID 31 (D): -2.342 0.545 0.673 -0.739 3.387 -0.605 RESID 32 (H): -1.500 0.646 ----- -1.537 0.110 -0.412 RESID 33 (Y): -5.200 0.554 1.147 1.374 1.392 -0.413 RESID 34 (A): -2.143 0.309 -0.403 0.369 0.863 0.163 RESID 35 (L): -4.126 0.111 -0.606 -1.030 2.603 0.075 RESID 36 (E): 0.965 0.364 -0.484 0.642 0.221 0.307 RESID 37 (I): -1.330 0.397 -0.995 -1.489 0.234 0.856 RESID 38 (S): -0.483 0.567 0.180 -0.744 -0.031 0.140 RESID 39 (D): -4.497 -0.520 1.045 1.580 3.542 0.195 RESID 40 (A): 10.054 -0.134 2.701 1.663 0.400 0.122 RESID 41 (Q): 1.881 -0.251 0.403 1.842 -0.108 2.351 RESID 42 (F): -4.924 -0.004 1.632 -1.237 -1.177 -0.810 RESID 43 (N): -0.610 -0.460 0.403 1.642 -0.852 -0.365 RESID 44 (G): -0.010 ----- -0.209 0.448 ----- 0.002 RESID 45 (L): 0.742 -0.013 2.397 -0.201 0.663 -0.228 RESID 46 (S): 4.497 -0.417 -0.760 0.671 -0.467 0.682 RESID 47 (L): 2.683 -0.781 0.528 1.266 0.233 -0.125 RESID 48 (I): -3.745 -0.323 0.792 0.908 1.390 0.353 RESID 49 (N): 1.770 0.092 0.169 -0.632 0.262 -1.066 RESID 50 (Q): 3.269 -0.468 -0.583 0.569 -0.866 0.343 RESID 51 (H): -2.860 -0.518 ----- 0.332 -0.250 0.508 RESID 52 (K): 0.636 -0.424 -0.104 0.890 0.389 -0.081 RESID 53 (L): -3.178 -0.019 1.662 0.115 0.536 -0.482 RESID 54 (V): 3.756 -0.148 -0.819 0.553 0.386 -0.337 RESID 55 (K): 0.919 -0.622 1.102 2.651 -0.357 1.015 RESID 56 (N): -0.528 -0.240 0.794 0.385 -0.808 0.675 RESID 57 (A): 0.303 0.082 1.443 0.168 0.160 -0.733 RESID 58 (L): 5.089 -0.388 1.095 -0.574 0.840 0.349 RESID 59 (S): -0.079 -0.423 -0.304 0.737 -0.791 -0.586 RESID 60 (E): -2.333 0.015 -0.791 -0.448 0.497 0.353 RESID 61 (I): -7.077 0.309 1.253 -0.829 1.430 -0.284 RESID 62 (L): 7.458 0.057 0.887 1.394 1.443 0.055 RESID 63 (N): 0.851 -0.136 -0.701 0.294 -0.689 0.008 RESID 64 (K): -1.623 0.006 1.251 2.124 0.521 -0.352 RESID 65 (K): -5.825 -0.313 -0.250 0.665 0.456 -0.595 RESID 66 (L): -2.734 0.359 ----- -1.661 3.508 -1.278 RESID 67 (H): ----- -0.358 ----- 2.954 -0.975 ----- RESID 68 (S): -7.173 -0.205 -1.566 0.371 0.111 -1.002 RESID 69 (I): 2.698 0.317 -0.796 -0.331 0.535 0.001 RESID 70 (S): 5.907 -0.088 -0.472 -1.145 -0.445 0.039 RESID 71 (I): -0.108 -0.443 -0.949 1.465 1.417 -0.010 RESID 72 (K): 0.465 0.136 -1.191 -0.401 0.498 -0.278 RESID 73 (T): -0.645 0.422 0.306 -2.908 -0.409 -0.053 RESID 74 (I): -3.710 -0.243 0.632 0.146 -0.667 0.625 RESID 75 (S): 1.004 -0.828 -0.768 1.960 -1.551 -0.214 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 72 Average Difference: 0.191 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 75 Average Difference: 0.083 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 69 Average Difference: -0.177 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 74 Average Difference: -0.275 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 72 Average Difference: -0.356 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 72 Average Difference: -0.068 +/- 0.610 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 126.965 -2.822 RESID 2 (A): HA 4.434 4.434 4.755 -0.321 RESID 2 (A): C 177.129 177.129 176.706 0.423 RESID 2 (A): CA 52.125 52.125 51.587 0.537 RESID 2 (A): CB 20.239 20.239 19.745 0.494 RESID 2 (A): H 7.998 7.998 8.309 -0.311 RESID 3 (I): N 120.462 120.462 121.714 -1.252 RESID 3 (I): HA 4.344 4.344 4.314 0.030 RESID 3 (I): C 173.994 173.994 175.269 -1.275 RESID 3 (I): CA 59.558 59.558 60.532 -0.974 RESID 3 (I): CB 39.826 39.826 41.188 -1.362 RESID 3 (I): H 8.659 8.659 8.351 0.308 RESID 4 (S): N 122.216 122.216 121.321 0.895 RESID 4 (S): HA 4.532 4.532 4.344 0.188 RESID 4 (S): C 174.562 174.562 175.601 -1.039 RESID 4 (S): CA 57.162 57.162 58.897 -1.734 RESID 4 (S): CB 65.966 65.966 64.097 1.869 RESID 4 (S): H 8.376 8.376 8.514 -0.138 RESID 5 (A): N 124.531 124.531 128.054 -3.523 RESID 5 (A): HA 3.525 3.525 4.006 -0.481 RESID 5 (A): C 179.834 179.834 178.759 1.075 RESID 5 (A): CA 55.516 55.516 54.627 0.889 RESID 5 (A): CB 18.050 18.050 18.777 -0.727 RESID 5 (A): H 8.986 8.986 8.707 0.279 RESID 6 (E): N 117.333 117.333 116.231 1.102 RESID 6 (E): HA 3.922 3.922 4.207 -0.285 RESID 6 (E): C 179.125 179.125 178.577 0.548 RESID 6 (E): CA 59.744 59.744 58.621 1.123 RESID 6 (E): CB 29.270 29.270 28.897 0.373 RESID 6 (E): H 8.526 8.526 8.704 -0.178 RESID 7 (E): N 120.933 120.933 118.603 2.330 RESID 7 (E): HA 3.874 3.874 4.209 -0.335 RESID 7 (E): C 178.705 178.705 178.204 0.501 RESID 7 (E): CA 59.016 59.016 57.583 1.433 RESID 7 (E): CB 29.609 29.609 29.699 -0.090 RESID 7 (E): H 7.696 7.696 7.845 -0.149 RESID 8 (L): N 120.345 120.345 120.655 -0.310 RESID 8 (L): HA 3.728 3.728 4.119 -0.391 RESID 8 (L): C 177.984 177.984 178.563 -0.579 RESID 8 (L): CA 57.938 57.938 57.612 0.326 RESID 8 (L): CB 41.743 41.743 41.832 -0.089 RESID 8 (L): H 8.092 8.092 7.204 0.888 RESID 9 (E): N 118.656 118.656 118.505 0.151 RESID 9 (E): HA 3.528 3.528 3.885 -0.357 RESID 9 (E): C 177.280 177.280 178.252 -0.972 RESID 9 (E): CA 60.629 60.629 59.256 1.373 RESID 9 (E): CB 29.143 29.143 28.804 0.339 RESID 9 (E): H 8.104 8.104 7.882 0.222 RESID 10 (K): N 117.661 117.661 118.540 -0.879 RESID 10 (K): HA 3.773 3.773 4.043 -0.270 RESID 10 (K): C 179.895 179.895 179.061 0.834 RESID 10 (K): CA 59.921 59.921 58.730 1.191 RESID 10 (K): CB 32.387 32.387 31.854 0.533 RESID 10 (K): H 7.565 7.565 7.620 -0.055 RESID 11 (I): N 119.359 119.359 119.491 -0.132 RESID 11 (I): HA 3.616 3.616 3.778 -0.162 RESID 11 (I): C 179.908 179.908 177.508 2.400 RESID 11 (I): CA 64.980 64.980 64.397 0.583 RESID 11 (I): CB 38.415 38.415 38.124 0.291 RESID 11 (I): H 7.894 7.894 7.497 0.397 RESID 12 (L): N 121.478 121.478 118.550 2.928 RESID 12 (L): HA 3.973 3.973 3.905 0.068 RESID 12 (L): C 179.346 179.346 178.999 0.347 RESID 12 (L): CA 58.306 58.306 57.054 1.252 RESID 12 (L): CB 42.853 42.853 41.168 1.685 RESID 12 (L): H 8.180 8.180 7.553 0.627 RESID 13 (K): N 119.072 119.072 119.379 -0.307 RESID 13 (K): HA 3.791 3.791 4.318 -0.527 RESID 13 (K): C 177.763 177.763 177.746 0.017 RESID 13 (K): CA 57.895 57.895 58.017 -0.122 RESID 13 (K): CB 32.080 32.080 32.608 -0.528 RESID 13 (K): H 8.648 8.648 7.946 0.702 RESID 14 (K): N 116.972 116.972 117.488 -0.516 RESID 14 (K): HA 3.963 3.963 4.110 -0.147 RESID 14 (K): C 178.525 178.525 177.652 0.873 RESID 14 (K): CA 59.180 59.180 58.137 1.043 RESID 14 (K): CB 32.102 32.102 32.346 -0.244 RESID 14 (K): H 7.225 7.225 7.617 -0.392 RESID 15 (S): N 111.938 111.938 112.568 -0.630 RESID 15 (S): HA 4.206 4.206 4.331 -0.125 RESID 15 (S): C 172.812 172.812 174.370 -1.558 RESID 15 (S): CA 60.745 60.745 59.205 1.540 RESID 15 (S): CB 64.381 64.381 64.244 0.137 RESID 15 (S): H 6.913 6.913 7.455 -0.542 RESID 16 (F): N 118.448 118.448 120.580 -2.132 RESID 16 (F): HA 4.856 4.856 4.975 -0.119 RESID 16 (F): CA 54.828 54.828 53.977 0.851 RESID 16 (F): CB 37.569 37.569 38.002 -0.433 RESID 16 (F): H 8.222 8.222 7.521 0.701 RESID 17 (P): HA 4.573 4.573 4.363 0.210 RESID 17 (P): C 178.807 178.807 177.774 1.033 RESID 17 (P): CA 65.800 65.800 64.955 0.845 RESID 17 (P): CB 32.018 32.018 32.193 -0.175 RESID 18 (S): N 116.179 116.179 112.069 4.110 RESID 18 (S): HA 4.716 4.716 4.534 0.182 RESID 18 (S): C 174.085 174.085 173.630 0.455 RESID 18 (S): CA 57.161 57.161 56.840 0.321 RESID 18 (S): CB 63.144 63.144 62.819 0.325 RESID 18 (S): H 9.427 9.427 8.491 0.936 RESID 19 (S): N 116.639 116.639 115.871 0.768 RESID 19 (S): HA 4.750 4.750 5.125 -0.375 RESID 19 (S): C 175.392 175.392 174.264 1.128 RESID 19 (S): CA 58.398 58.398 56.049 2.349 RESID 19 (S): CB 66.246 66.246 65.338 0.908 RESID 19 (S): H 7.303 7.303 7.496 -0.193 RESID 20 (V): N 119.200 119.200 126.110 -6.910 RESID 20 (V): HA 4.151 4.151 4.099 0.052 RESID 20 (V): C 175.866 175.866 175.159 0.707 RESID 20 (V): CA 62.633 62.633 62.483 0.150 RESID 20 (V): CB 33.213 33.213 31.559 1.654 RESID 20 (V): H 8.354 8.354 8.375 -0.021 RESID 21 (I): N 128.342 128.342 129.744 -1.402 RESID 21 (I): HA 4.685 4.685 4.755 -0.070 RESID 21 (I): C 174.757 174.757 175.340 -0.583 RESID 21 (I): CA 60.521 60.521 60.842 -0.321 RESID 21 (I): CB 41.455 41.455 39.353 2.102 RESID 21 (I): H 8.668 8.668 8.288 0.380 RESID 22 (K): N 128.866 128.866 127.872 0.994 RESID 22 (K): HA 4.543 4.543 4.667 -0.124 RESID 22 (K): C 174.900 174.900 174.491 0.409 RESID 22 (K): CA 55.561 55.561 54.895 0.666 RESID 22 (K): CB 35.490 35.490 36.377 -0.887 RESID 22 (K): H 9.004 9.004 8.481 0.523 RESID 23 (I): N 127.570 127.570 124.405 3.165 RESID 23 (I): HA 4.817 4.817 4.781 0.036 RESID 23 (I): C 175.206 175.206 176.138 -0.932 RESID 23 (I): CA 60.258 60.258 60.266 -0.008 RESID 23 (I): CB 40.379 40.379 39.978 0.401 RESID 23 (I): H 8.869 8.869 8.450 0.419 RESID 24 (T): N 122.480 122.480 122.812 -0.332 RESID 24 (T): HA 4.532 4.532 4.634 -0.102 RESID 24 (T): C 173.003 173.003 173.034 -0.031 RESID 24 (T): CA 61.182 61.182 61.326 -0.144 RESID 24 (T): CB 71.402 71.402 71.269 0.133 RESID 24 (T): H 8.856 8.856 8.317 0.539 RESID 25 (D): N 126.508 126.508 125.997 0.511 RESID 25 (D): HA 4.697 4.697 4.861 -0.164 RESID 25 (D): C 176.417 176.417 175.783 0.634 RESID 25 (D): CA 53.225 53.225 54.317 -1.092 RESID 25 (D): CB 40.744 40.744 41.581 -0.837 RESID 25 (D): H 8.984 8.984 8.592 0.392 RESID 26 (L): N 125.128 125.128 123.719 1.409 RESID 26 (L): HA 4.090 4.090 4.524 -0.434 RESID 26 (L): C 177.615 177.615 176.907 0.708 RESID 26 (L): CA 56.409 56.409 55.517 0.892 RESID 26 (L): CB 42.808 42.808 43.249 -0.441 RESID 26 (L): H 8.493 8.493 8.923 -0.430 RESID 27 (V): N 116.931 116.931 115.601 1.330 RESID 27 (V): HA 4.012 4.012 4.416 -0.404 RESID 27 (V): C 176.064 176.064 175.400 0.664 RESID 27 (V): CA 62.772 62.772 61.118 1.654 RESID 27 (V): CB 34.397 34.397 33.636 0.761 RESID 27 (V): H 8.111 8.111 7.718 0.393 RESID 28 (G): N 111.338 111.338 108.927 2.411 RESID 28 (G): C 174.054 174.054 173.703 0.351 RESID 28 (G): CA 45.634 45.634 45.218 0.416 RESID 28 (G): H 8.947 8.947 8.617 0.330 RESID 29 (D): N 119.343 119.343 117.685 1.658 RESID 29 (D): C 175.806 175.806 176.797 -0.991 RESID 29 (D): CA 52.520 52.520 53.940 -1.420 RESID 29 (D): CB 41.120 41.120 41.044 0.076 RESID 29 (D): H 7.802 7.802 8.014 -0.212 RESID 30 (Q): N 116.835 116.835 120.545 -3.710 RESID 30 (Q): HA 3.581 3.581 4.473 -0.891 RESID 30 (Q): C 174.351 174.351 175.903 -1.552 RESID 30 (Q): CA 57.299 57.299 55.137 2.162 RESID 30 (Q): CB 27.350 27.350 30.472 -3.122 RESID 30 (Q): H 9.284 9.284 7.896 1.388 RESID 31 (D): N 114.773 114.773 123.906 -9.133 RESID 31 (D): HA 4.757 4.757 4.450 0.307 RESID 31 (D): C 174.994 174.994 174.470 0.524 RESID 31 (D): CA 53.587 53.587 53.701 -0.114 RESID 31 (D): CB 42.674 42.674 38.785 3.889 RESID 31 (D): H 7.762 7.762 8.580 -0.818 RESID 32 (H): N 116.715 116.715 120.591 -3.876 RESID 32 (H): HA 4.819 4.819 4.492 0.327 RESID 32 (H): CA 55.006 55.006 55.295 -0.289 RESID 32 (H): CB 30.246 30.246 31.195 -0.949 RESID 32 (H): H 7.364 7.364 7.922 -0.558 RESID 33 (Y): N 118.888 118.888 126.119 -7.231 RESID 33 (Y): HA 5.281 5.281 4.705 0.576 RESID 33 (Y): C 175.344 175.344 174.319 1.025 RESID 33 (Y): CA 57.486 57.486 55.455 2.031 RESID 33 (Y): CB 42.046 42.046 39.026 3.020 RESID 33 (Y): H 7.979 7.979 8.241 -0.262 RESID 34 (A): N 124.471 124.471 127.441 -2.970 RESID 34 (A): HA 4.979 4.979 4.770 0.209 RESID 34 (A): C 175.399 175.399 175.513 -0.114 RESID 34 (A): CA 51.063 51.063 50.998 0.065 RESID 34 (A): CB 20.421 20.421 19.298 1.123 RESID 34 (A): H 9.214 9.214 8.667 0.547 RESID 35 (L): N 124.614 124.614 126.980 -2.366 RESID 35 (L): HA 4.959 4.959 4.674 0.285 RESID 35 (L): C 174.694 174.694 175.049 -0.355 RESID 35 (L): CA 53.283 53.283 54.497 -1.214 RESID 35 (L): CB 45.575 45.575 44.224 1.351 RESID 35 (L): H 8.855 8.855 9.121 -0.266 RESID 36 (E): N 127.949 127.949 127.530 0.419 RESID 36 (E): HA 5.234 5.234 4.695 0.539 RESID 36 (E): C 174.441 174.441 174.871 -0.430 RESID 36 (E): CA 54.797 54.797 55.417 -0.620 RESID 36 (E): CB 31.608 31.608 31.333 0.275 RESID 36 (E): H 9.085 9.085 8.493 0.592 RESID 37 (I): N 123.414 123.414 126.580 -3.166 RESID 37 (I): HA 5.195 5.195 4.926 0.269 RESID 37 (I): C 172.644 172.644 173.431 -0.787 RESID 37 (I): CA 58.298 58.298 59.125 -0.827 RESID 37 (I): CB 41.651 41.651 41.315 0.336 RESID 37 (I): H 8.709 8.709 8.165 0.544 RESID 38 (S): N 123.499 123.499 124.397 -0.898 RESID 38 (S): HA 5.989 5.989 5.058 0.931 RESID 38 (S): C 173.645 173.645 173.458 0.187 RESID 38 (S): CA 55.428 55.428 56.399 -0.971 RESID 38 (S): CB 64.017 64.017 63.641 0.376 RESID 38 (S): H 8.843 8.843 8.304 0.539 RESID 39 (D): N 122.449 122.449 127.051 -4.602 RESID 39 (D): HA 4.438 4.438 5.031 -0.593 RESID 39 (D): C 175.131 175.131 174.592 0.539 RESID 39 (D): CA 55.009 55.009 52.706 2.303 RESID 39 (D): CB 46.600 46.600 43.289 3.311 RESID 39 (D): H 8.211 8.211 7.841 0.370 RESID 40 (A): N 129.616 129.616 119.256 10.360 RESID 40 (A): HA 4.369 4.369 4.824 -0.455 RESID 40 (A): C 180.467 180.467 177.209 3.258 RESID 40 (A): CA 53.868 53.868 52.853 1.015 RESID 40 (A): CB 18.372 18.372 18.477 -0.105 RESID 40 (A): H 8.730 8.730 8.536 0.194 RESID 41 (Q): N 119.804 119.804 117.242 2.562 RESID 41 (Q): HA 3.970 3.970 4.239 -0.269 RESID 41 (Q): C 176.767 176.767 176.401 0.366 RESID 41 (Q): CA 58.257 58.257 55.439 2.818 RESID 41 (Q): CB 29.807 29.807 29.639 0.168 RESID 41 (Q): H 10.188 10.188 8.020 2.168 RESID 42 (F): N 114.111 114.111 118.215 -4.104 RESID 42 (F): HA 4.559 4.559 4.271 0.288 RESID 42 (F): C 176.183 176.183 175.036 1.147 RESID 42 (F): CA 55.829 55.829 56.848 -1.019 RESID 42 (F): CB 37.612 37.612 38.092 -0.480 RESID 42 (F): H 7.010 7.010 8.217 -1.208 RESID 43 (N): N 118.260 118.260 119.593 -1.333 RESID 43 (N): HA 4.292 4.292 3.791 0.501 RESID 43 (N): C 176.455 176.455 176.022 0.433 RESID 43 (N): CA 55.282 55.282 54.473 0.809 RESID 43 (N): CB 37.930 37.930 38.173 -0.243 RESID 43 (N): H 7.528 7.528 7.882 -0.354 RESID 44 (G): N 111.528 111.528 109.937 1.591 RESID 44 (G): C 173.888 173.888 173.304 0.584 RESID 44 (G): CA 45.606 45.606 44.770 0.836 RESID 44 (G): H 8.697 8.697 8.340 0.357 RESID 45 (L): N 120.387 120.387 119.032 1.355 RESID 45 (L): HA 4.749 4.749 4.840 -0.091 RESID 45 (L): C 178.175 178.175 175.443 2.732 RESID 45 (L): CA 53.328 53.328 53.308 0.020 RESID 45 (L): CB 44.992 44.992 45.027 -0.035 RESID 45 (L): H 7.565 7.565 7.605 -0.040 RESID 46 (S): N 118.894 118.894 114.746 4.148 RESID 46 (S): HA 4.313 4.313 4.764 -0.451 RESID 46 (S): C 174.896 174.896 175.520 -0.624 RESID 46 (S): CA 57.022 57.022 56.503 0.519 RESID 46 (S): CB 64.252 64.252 65.274 -1.022 RESID 46 (S): H 8.896 8.896 8.233 0.663 RESID 47 (L): N 124.460 124.460 122.595 1.865 RESID 47 (L): HA 3.623 3.623 4.496 -0.873 RESID 47 (L): C 179.220 179.220 179.114 0.106 RESID 47 (L): CA 59.132 59.132 57.740 1.392 RESID 47 (L): CB 41.689 41.689 41.344 0.345 RESID 47 (L): H 8.720 8.720 8.884 -0.164 RESID 48 (I): N 115.654 115.654 119.709 -4.055 RESID 48 (I): HA 3.630 3.630 3.926 -0.296 RESID 48 (I): C 178.433 178.433 177.823 0.610 RESID 48 (I): CA 64.200 64.200 63.970 0.230 RESID 48 (I): CB 37.899 37.899 36.593 1.306 RESID 48 (I): H 7.920 7.920 7.643 0.277 RESID 49 (N): N 120.529 120.529 118.724 1.805 RESID 49 (N): HA 4.651 4.651 4.501 0.150 RESID 49 (N): C 178.478 178.478 178.265 0.213 RESID 49 (N): CA 55.696 55.696 56.460 -0.764 RESID 49 (N): CB 37.894 37.894 37.797 0.097 RESID 49 (N): H 7.449 7.449 8.360 -0.911 RESID 50 (Q): N 122.483 122.483 119.402 3.081 RESID 50 (Q): HA 3.859 3.859 4.104 -0.245 RESID 50 (Q): C 177.657 177.657 178.444 -0.787 RESID 50 (Q): CA 59.646 59.646 59.481 0.165 RESID 50 (Q): CB 27.921 27.921 28.871 -0.950 RESID 50 (Q): H 8.664 8.664 8.673 -0.009 RESID 51 (H): N 116.297 116.297 118.532 -2.235 RESID 51 (H): HA 3.871 3.871 4.438 -0.567 RESID 51 (H): CA 59.635 59.635 58.883 0.751 RESID 51 (H): CB 30.111 30.111 30.116 -0.005 RESID 51 (H): H 8.206 8.206 7.780 0.426 RESID 52 (K): N 120.443 120.443 119.900 0.543 RESID 52 (K): HA 3.854 3.854 4.202 -0.348 RESID 52 (K): C 178.162 178.162 178.676 -0.514 RESID 52 (K): CA 60.085 60.085 59.165 0.920 RESID 52 (K): CB 32.652 32.652 32.840 -0.188 RESID 52 (K): H 8.282 8.282 8.117 0.165 RESID 53 (L): N 117.663 117.663 120.424 -2.761 RESID 53 (L): HA 4.121 4.121 4.030 0.091 RESID 53 (L): C 180.570 180.570 178.542 2.028 RESID 53 (L): CA 58.188 58.188 58.441 -0.254 RESID 53 (L): CB 42.854 42.854 41.954 0.900 RESID 53 (L): H 7.528 7.528 8.550 -1.022 RESID 54 (V): N 118.963 118.963 114.635 4.328 RESID 54 (V): HA 3.650 3.650 3.970 -0.320 RESID 54 (V): C 177.185 177.185 177.138 0.047 RESID 54 (V): CA 66.678 66.678 65.902 0.776 RESID 54 (V): CB 31.630 31.630 30.844 0.786 RESID 54 (V): H 7.286 7.286 7.724 -0.438 RESID 55 (K): N 119.061 119.061 118.287 0.774 RESID 55 (K): HA 3.585 3.585 4.253 -0.668 RESID 55 (K): C 179.976 179.976 178.925 1.051 RESID 55 (K): CA 60.866 60.866 58.203 2.663 RESID 55 (K): CB 31.743 31.743 32.265 -0.522 RESID 55 (K): H 8.539 8.539 7.756 0.783 RESID 56 (N): N 117.807 117.807 118.855 -1.048 RESID 56 (N): HA 4.348 4.348 4.640 -0.292 RESID 56 (N): C 178.363 178.363 177.294 1.069 RESID 56 (N): CA 55.925 55.925 55.696 0.229 RESID 56 (N): CB 37.643 37.643 38.428 -0.785 RESID 56 (N): H 8.640 8.640 8.359 0.281 RESID 57 (A): N 122.142 122.142 121.134 1.008 RESID 57 (A): HA 4.153 4.153 4.118 0.035 RESID 57 (A): C 178.976 178.976 177.455 1.521 RESID 57 (A): CA 54.504 54.504 54.040 0.464 RESID 57 (A): CB 19.003 19.003 18.645 0.358 RESID 57 (A): H 7.436 7.436 8.324 -0.888 RESID 58 (L): N 115.109 115.109 109.996 5.113 RESID 58 (L): HA 4.344 4.344 4.583 -0.239 RESID 58 (L): C 177.792 177.792 177.226 0.566 RESID 58 (L): CA 53.791 53.791 55.462 -1.671 RESID 58 (L): CB 42.566 42.566 42.831 -0.265 RESID 58 (L): H 7.458 7.458 7.126 0.332 RESID 59 (S): N 117.442 117.442 115.095 2.347 RESID 59 (S): HA 3.967 3.967 4.342 -0.375 RESID 59 (S): C 175.721 175.721 175.514 0.207 RESID 59 (S): CA 62.464 62.464 61.322 1.142 RESID 59 (S): CB 63.058 63.058 63.727 -0.669 RESID 59 (S): H 7.559 7.559 7.339 0.220 RESID 60 (E): N 118.774 118.774 120.283 -1.509 RESID 60 (E): HA 4.149 4.149 4.234 -0.085 RESID 60 (E): C 177.223 177.223 177.625 -0.402 RESID 60 (E): CA 58.231 58.231 58.252 -0.021 RESID 60 (E): CB 29.811 29.811 29.987 -0.176 RESID 60 (E): H 8.491 8.491 7.939 0.552 RESID 61 (I): N 112.097 112.097 118.627 -6.530 RESID 61 (I): HA 4.260 4.260 3.993 0.267 RESID 61 (I): C 177.352 177.352 175.792 1.560 RESID 61 (I): CA 61.434 61.434 61.525 -0.091 RESID 61 (I): CB 39.900 39.900 37.974 1.926 RESID 61 (I): H 7.582 7.582 8.010 -0.428 RESID 62 (L): N 124.848 124.848 117.352 7.496 RESID 62 (L): HA 4.193 4.193 4.061 0.132 RESID 62 (L): C 177.476 177.476 176.710 0.766 RESID 62 (L): CA 56.609 56.609 55.373 1.236 RESID 62 (L): CB 41.516 41.516 39.064 2.452 RESID 62 (L): H 8.113 8.113 7.646 0.467 RESID 63 (N): N 117.202 117.202 117.013 0.189 RESID 63 (N): HA 4.251 4.251 4.625 -0.374 RESID 63 (N): C 174.911 174.911 175.358 -0.447 RESID 63 (N): CA 55.685 55.685 53.953 1.732 RESID 63 (N): CB 37.948 37.948 39.375 -1.427 RESID 63 (N): H 8.507 8.507 8.466 0.041 RESID 64 (K): N 118.109 118.109 119.844 -1.735 RESID 64 (K): HA 4.265 4.265 4.486 -0.221 RESID 64 (K): C 175.964 175.964 175.298 0.666 RESID 64 (K): CA 57.592 57.592 55.411 2.181 RESID 64 (K): CB 33.841 33.841 34.535 -0.694 RESID 64 (K): H 7.691 7.691 7.882 -0.191 RESID 65 (K): N 116.060 116.060 122.506 -6.446 RESID 65 (K): HA 4.329 4.329 4.102 0.227 RESID 65 (K): C 174.912 174.912 176.347 -1.435 RESID 65 (K): CA 56.422 56.422 56.935 -0.513 RESID 65 (K): CB 34.292 34.292 32.857 1.435 RESID 65 (K): H 7.805 7.805 8.408 -0.603 RESID 66 (L): N 118.796 118.796 121.742 -2.946 RESID 66 (L): HA 4.483 4.483 4.091 0.392 RESID 66 (L): CA 54.089 54.089 55.461 -1.372 RESID 66 (L): CB 43.732 43.732 42.215 1.517 RESID 66 (L): H 7.386 7.386 8.204 -0.818 RESID 67 (H): HA 4.531 4.531 4.730 -0.199 RESID 67 (H): CA 57.560 57.560 54.729 2.831 RESID 67 (H): CB 29.560 29.560 30.625 -1.065 RESID 68 (S): N 113.247 113.247 117.409 -4.162 RESID 68 (S): HA 4.521 4.521 4.816 -0.295 RESID 68 (S): C 172.449 172.449 173.976 -1.527 RESID 68 (S): CA 57.887 57.887 57.986 -0.099 RESID 68 (S): CB 63.781 63.781 63.506 0.275 RESID 68 (S): H 7.505 7.505 8.532 -1.027 RESID 69 (I): N 122.511 122.511 118.219 4.292 RESID 69 (I): HA 4.960 4.960 4.247 0.713 RESID 69 (I): C 173.796 173.796 174.502 -0.706 RESID 69 (I): CA 59.254 59.254 59.729 -0.475 RESID 69 (I): CB 41.297 41.297 40.790 0.507 RESID 69 (I): H 8.172 8.172 8.164 0.008 RESID 70 (S): N 122.242 122.242 116.467 5.775 RESID 70 (S): HA 4.683 4.683 4.932 -0.249 RESID 70 (S): C 173.443 173.443 173.763 -0.320 RESID 70 (S): CA 56.687 56.687 57.331 -0.644 RESID 70 (S): CB 64.027 64.027 64.113 -0.086 RESID 70 (S): H 8.428 8.428 8.284 0.144 RESID 71 (I): N 125.615 125.615 128.212 -2.597 RESID 71 (I): HA 4.169 4.169 4.452 -0.283 RESID 71 (I): C 173.769 173.769 174.144 -0.375 RESID 71 (I): CA 61.591 61.591 60.309 1.282 RESID 71 (I): CB 40.978 40.978 39.483 1.495 RESID 71 (I): H 8.615 8.615 8.931 -0.316 RESID 72 (K): N 129.141 129.141 128.136 1.005 RESID 72 (K): HA 4.628 4.628 4.585 0.043 RESID 72 (K): C 174.425 174.425 175.400 -0.975 RESID 72 (K): CA 55.278 55.278 54.999 0.279 RESID 72 (K): CB 35.146 35.146 35.026 0.120 RESID 72 (K): H 8.419 8.419 9.029 -0.610 RESID 73 (T): N 116.054 116.054 117.840 -1.786 RESID 73 (T): HA 4.695 4.695 4.398 0.297 RESID 73 (T): C 174.550 174.550 173.946 0.604 RESID 73 (T): CA 58.793 58.793 61.277 -2.484 RESID 73 (T): CB 68.752 68.752 68.722 0.031 RESID 73 (T): H 8.258 8.258 8.372 -0.114 RESID 74 (I): N 124.787 124.787 127.520 -2.733 RESID 74 (I): HA 4.231 4.231 4.319 -0.088 RESID 74 (I): C 175.033 175.033 174.143 0.890 RESID 74 (I): CA 60.813 60.813 59.690 1.123 RESID 74 (I): CB 40.771 40.771 41.070 -0.299 RESID 74 (I): H 8.655 8.655 8.738 -0.083 RESID 75 (S): N 121.778 121.778 118.832 2.946 RESID 75 (S): HA 4.574 4.574 5.066 -0.492 RESID 75 (S): C 173.153 173.153 173.755 -0.602 RESID 75 (S): CA 58.586 58.586 56.257 2.329 RESID 75 (S): CB 64.245 64.245 65.763 -1.518 RESID 75 (S): H 8.306 8.306 8.285 0.021 N HA C CA CB H RESID 3 (I): -1.252 0.030 -1.275 -0.974 -1.362 0.308 RESID 4 (S): 0.895 0.188 -1.039 -1.734 1.869 -0.138 RESID 5 (A): -3.523 -0.481 1.075 0.889 -0.727 0.279 RESID 6 (E): 1.102 -0.285 0.548 1.123 0.373 -0.178 RESID 7 (E): 2.330 -0.335 0.501 1.433 -0.090 -0.149 RESID 8 (L): -0.310 -0.391 -0.579 0.326 -0.089 0.888 RESID 9 (E): 0.151 -0.357 -0.972 1.373 0.339 0.222 RESID 10 (K): -0.879 -0.270 0.834 1.191 0.533 -0.055 RESID 11 (I): -0.132 -0.162 2.400 0.583 0.291 0.397 RESID 12 (L): 2.928 0.068 0.347 1.252 1.685 0.627 RESID 13 (K): -0.307 -0.527 0.017 -0.122 -0.528 0.702 RESID 14 (K): -0.516 -0.147 0.873 1.043 -0.244 -0.392 RESID 15 (S): -0.630 -0.125 -1.558 1.540 0.137 -0.542 RESID 16 (F): -2.132 -0.119 ----- 0.851 -0.433 0.701 RESID 17 (P): ----- 0.210 1.033 0.845 -0.175 ----- RESID 18 (S): 4.110 0.182 0.455 0.321 0.325 0.936 RESID 19 (S): 0.768 -0.375 1.128 2.349 0.908 -0.193 RESID 20 (V): -6.910 0.052 0.707 0.150 1.654 -0.021 RESID 21 (I): -1.402 -0.070 -0.583 -0.321 2.102 0.380 RESID 22 (K): 0.994 -0.124 0.409 0.666 -0.887 0.523 RESID 23 (I): 3.165 0.036 -0.932 -0.008 0.401 0.419 RESID 24 (T): -0.332 -0.102 -0.031 -0.144 0.133 0.539 RESID 25 (D): 0.511 -0.164 0.634 -1.092 -0.837 0.392 RESID 26 (L): 1.409 -0.434 0.708 0.892 -0.441 -0.430 RESID 27 (V): 1.330 -0.404 0.664 1.654 0.761 0.393 RESID 28 (G): 2.411 ----- 0.351 0.416 ----- 0.330 RESID 29 (D): 1.658 ----- -0.991 -1.420 0.076 -0.212 RESID 30 (Q): -3.710 -0.891 -1.552 2.162 -3.122 1.388 RESID 31 (D): -9.133 0.307 0.524 -0.114 3.889 -0.818 RESID 32 (H): -3.876 0.327 ----- -0.289 -0.949 -0.558 RESID 33 (Y): -7.231 0.576 1.025 2.031 3.020 -0.262 RESID 34 (A): -2.970 0.209 -0.114 0.065 1.123 0.547 RESID 35 (L): -2.366 0.285 -0.355 -1.214 1.351 -0.266 RESID 36 (E): 0.419 0.539 -0.430 -0.620 0.275 0.592 RESID 37 (I): -3.166 0.269 -0.787 -0.827 0.336 0.544 RESID 38 (S): -0.898 0.931 0.187 -0.971 0.376 0.539 RESID 39 (D): -4.602 -0.593 0.539 2.303 3.311 0.370 RESID 40 (A): 10.360 -0.455 3.258 1.015 -0.105 0.194 RESID 41 (Q): 2.562 -0.269 0.366 2.818 0.168 2.168 RESID 42 (F): -4.104 0.288 1.147 -1.019 -0.480 -1.208 RESID 43 (N): -1.333 0.501 0.433 0.809 -0.243 -0.354 RESID 44 (G): 1.591 ----- 0.584 0.836 ----- 0.357 RESID 45 (L): 1.355 -0.091 2.732 0.020 -0.035 -0.040 RESID 46 (S): 4.148 -0.451 -0.624 0.519 -1.022 0.663 RESID 47 (L): 1.865 -0.873 0.106 1.392 0.345 -0.164 RESID 48 (I): -4.055 -0.296 0.610 0.230 1.306 0.277 RESID 49 (N): 1.805 0.150 0.213 -0.764 0.097 -0.911 RESID 50 (Q): 3.081 -0.245 -0.787 0.165 -0.950 -0.009 RESID 51 (H): -2.235 -0.567 ----- 0.751 -0.005 0.426 RESID 52 (K): 0.543 -0.348 -0.514 0.920 -0.188 0.165 RESID 53 (L): -2.761 0.091 2.028 -0.254 0.900 -1.022 RESID 54 (V): 4.328 -0.320 0.047 0.776 0.786 -0.438 RESID 55 (K): 0.774 -0.668 1.051 2.663 -0.522 0.783 RESID 56 (N): -1.048 -0.292 1.069 0.229 -0.785 0.281 RESID 57 (A): 1.008 0.035 1.521 0.464 0.358 -0.888 RESID 58 (L): 5.113 -0.239 0.566 -1.671 -0.265 0.332 RESID 59 (S): 2.347 -0.375 0.207 1.142 -0.669 0.220 RESID 60 (E): -1.509 -0.085 -0.402 -0.021 -0.176 0.552 RESID 61 (I): -6.530 0.267 1.560 -0.091 1.926 -0.428 RESID 62 (L): 7.496 0.132 0.766 1.236 2.452 0.467 RESID 63 (N): 0.189 -0.374 -0.447 1.732 -1.427 0.041 RESID 64 (K): -1.735 -0.221 0.666 2.181 -0.694 -0.191 RESID 65 (K): -6.446 0.227 -1.435 -0.513 1.435 -0.603 RESID 66 (L): -2.946 0.392 ----- -1.372 1.517 -0.818 RESID 67 (H): ----- -0.199 ----- 2.831 -1.065 ----- RESID 68 (S): -4.162 -0.295 -1.527 -0.099 0.275 -1.027 RESID 69 (I): 4.292 0.713 -0.706 -0.475 0.507 0.008 RESID 70 (S): 5.775 -0.249 -0.320 -0.644 -0.086 0.144 RESID 71 (I): -2.597 -0.283 -0.375 1.282 1.495 -0.316 RESID 72 (K): 1.005 0.043 -0.975 0.279 0.120 -0.610 RESID 73 (T): -1.786 0.297 0.604 -2.484 0.031 -0.114 RESID 74 (I): -2.733 -0.088 0.890 1.123 -0.299 -0.083 RESID 75 (S): 2.946 -0.492 -0.602 2.329 -1.518 0.021 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 72 Average Difference: 0.254 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 75 Average Difference: 0.098 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 69 Average Difference: -0.230 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 74 Average Difference: -0.466 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 72 Average Difference: -0.265 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 72 Average Difference: -0.075 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 123.721 0.422 RESID 2 (A): HA 4.434 4.434 4.658 -0.224 RESID 2 (A): C 177.129 177.129 177.837 -0.708 RESID 2 (A): CA 52.125 52.125 52.328 -0.203 RESID 2 (A): CB 20.239 20.239 19.346 0.893 RESID 2 (A): H 7.998 7.998 8.166 -0.168 RESID 3 (I): N 120.462 120.462 120.595 -0.133 RESID 3 (I): HA 4.344 4.344 4.283 0.061 RESID 3 (I): C 173.994 173.994 175.080 -1.086 RESID 3 (I): CA 59.558 59.558 60.453 -0.895 RESID 3 (I): CB 39.826 39.826 39.820 0.006 RESID 3 (I): H 8.659 8.659 7.746 0.913 RESID 4 (S): N 122.216 122.216 120.750 1.466 RESID 4 (S): HA 4.532 4.532 4.309 0.223 RESID 4 (S): C 174.562 174.562 175.911 -1.349 RESID 4 (S): CA 57.162 57.162 58.815 -1.653 RESID 4 (S): CB 65.966 65.966 63.726 2.240 RESID 4 (S): H 8.376 8.376 8.485 -0.109 RESID 5 (A): N 124.531 124.531 128.464 -3.933 RESID 5 (A): HA 3.525 3.525 3.893 -0.368 RESID 5 (A): C 179.834 179.834 179.037 0.797 RESID 5 (A): CA 55.516 55.516 54.481 1.035 RESID 5 (A): CB 18.050 18.050 18.602 -0.552 RESID 5 (A): H 8.986 8.986 8.819 0.167 RESID 6 (E): N 117.333 117.333 117.362 -0.029 RESID 6 (E): HA 3.922 3.922 4.063 -0.141 RESID 6 (E): C 179.125 179.125 178.409 0.716 RESID 6 (E): CA 59.744 59.744 58.339 1.405 RESID 6 (E): CB 29.270 29.270 28.866 0.404 RESID 6 (E): H 8.526 8.526 8.691 -0.165 RESID 7 (E): N 120.933 120.933 119.483 1.450 RESID 7 (E): HA 3.874 3.874 4.171 -0.297 RESID 7 (E): C 178.705 178.705 177.816 0.889 RESID 7 (E): CA 59.016 59.016 57.652 1.364 RESID 7 (E): CB 29.609 29.609 29.591 0.018 RESID 7 (E): H 7.696 7.696 7.834 -0.138 RESID 8 (L): N 120.345 120.345 120.156 0.189 RESID 8 (L): HA 3.728 3.728 3.959 -0.231 RESID 8 (L): C 177.984 177.984 177.516 0.468 RESID 8 (L): CA 57.938 57.938 57.686 0.252 RESID 8 (L): CB 41.743 41.743 41.904 -0.161 RESID 8 (L): H 8.092 8.092 7.442 0.650 RESID 9 (E): N 118.656 118.656 116.815 1.841 RESID 9 (E): HA 3.528 3.528 4.017 -0.489 RESID 9 (E): C 177.280 177.280 178.412 -1.132 RESID 9 (E): CA 60.629 60.629 58.923 1.706 RESID 9 (E): CB 29.143 29.143 28.832 0.311 RESID 9 (E): H 8.104 8.104 7.747 0.357 RESID 10 (K): N 117.661 117.661 118.884 -1.223 RESID 10 (K): HA 3.773 3.773 4.058 -0.285 RESID 10 (K): C 179.895 179.895 178.734 1.161 RESID 10 (K): CA 59.921 59.921 58.686 1.235 RESID 10 (K): CB 32.387 32.387 31.750 0.637 RESID 10 (K): H 7.565 7.565 7.925 -0.360 RESID 11 (I): N 119.359 119.359 119.066 0.293 RESID 11 (I): HA 3.616 3.616 3.813 -0.197 RESID 11 (I): C 179.908 179.908 177.909 1.999 RESID 11 (I): CA 64.980 64.980 64.188 0.792 RESID 11 (I): CB 38.415 38.415 38.064 0.351 RESID 11 (I): H 7.894 7.894 7.212 0.682 RESID 12 (L): N 121.478 121.478 120.998 0.480 RESID 12 (L): HA 3.973 3.973 3.894 0.079 RESID 12 (L): C 179.346 179.346 179.106 0.240 RESID 12 (L): CA 58.306 58.306 58.114 0.193 RESID 12 (L): CB 42.853 42.853 41.271 1.582 RESID 12 (L): H 8.180 8.180 7.812 0.368 RESID 13 (K): N 119.072 119.072 117.989 1.083 RESID 13 (K): HA 3.791 3.791 4.117 -0.326 RESID 13 (K): C 177.763 177.763 177.905 -0.142 RESID 13 (K): CA 57.895 57.895 58.715 -0.820 RESID 13 (K): CB 32.080 32.080 32.134 -0.054 RESID 13 (K): H 8.648 8.648 8.418 0.230 RESID 14 (K): N 116.972 116.972 116.604 0.368 RESID 14 (K): HA 3.963 3.963 4.130 -0.167 RESID 14 (K): C 178.525 178.525 177.884 0.641 RESID 14 (K): CA 59.180 59.180 57.992 1.188 RESID 14 (K): CB 32.102 32.102 32.463 -0.361 RESID 14 (K): H 7.225 7.225 7.867 -0.642 RESID 15 (S): N 111.938 111.938 114.341 -2.403 RESID 15 (S): HA 4.206 4.206 4.265 -0.059 RESID 15 (S): C 172.812 172.812 174.381 -1.569 RESID 15 (S): CA 60.745 60.745 59.309 1.435 RESID 15 (S): CB 64.381 64.381 64.655 -0.274 RESID 15 (S): H 6.913 6.913 7.867 -0.954 RESID 16 (F): N 118.448 118.448 121.621 -3.173 RESID 16 (F): HA 4.856 4.856 4.966 -0.110 RESID 16 (F): CA 54.828 54.828 55.071 -0.243 RESID 16 (F): CB 37.569 37.569 38.764 -1.194 RESID 16 (F): H 8.222 8.222 8.356 -0.134 RESID 17 (P): HA 4.573 4.573 4.282 0.291 RESID 17 (P): C 178.807 178.807 178.008 0.799 RESID 17 (P): CA 65.800 65.800 65.289 0.511 RESID 17 (P): CB 32.018 32.018 31.952 0.066 RESID 18 (S): N 116.179 116.179 114.387 1.792 RESID 18 (S): HA 4.716 4.716 4.289 0.427 RESID 18 (S): C 174.085 174.085 174.517 -0.432 RESID 18 (S): CA 57.161 57.161 60.099 -2.938 RESID 18 (S): CB 63.144 63.144 62.851 0.293 RESID 18 (S): H 9.427 9.427 8.500 0.927 RESID 19 (S): N 116.639 116.639 115.737 0.902 RESID 19 (S): HA 4.750 4.750 4.582 0.168 RESID 19 (S): C 175.392 175.392 174.259 1.133 RESID 19 (S): CA 58.398 58.398 59.645 -1.247 RESID 19 (S): CB 66.246 66.246 64.254 1.992 RESID 19 (S): H 7.303 7.303 7.674 -0.371 RESID 20 (V): N 119.200 119.200 122.958 -3.758 RESID 20 (V): HA 4.151 4.151 4.214 -0.063 RESID 20 (V): C 175.866 175.866 174.847 1.019 RESID 20 (V): CA 62.633 62.633 61.406 1.227 RESID 20 (V): CB 33.213 33.213 31.586 1.627 RESID 20 (V): H 8.354 8.354 7.996 0.358 RESID 21 (I): N 128.342 128.342 129.111 -0.769 RESID 21 (I): HA 4.685 4.685 4.293 0.392 RESID 21 (I): C 174.757 174.757 175.605 -0.848 RESID 21 (I): CA 60.521 60.521 61.532 -1.011 RESID 21 (I): CB 41.455 41.455 38.611 2.844 RESID 21 (I): H 8.668 8.668 8.338 0.330 RESID 22 (K): N 128.866 128.866 127.374 1.492 RESID 22 (K): HA 4.543 4.543 4.570 -0.027 RESID 22 (K): C 174.900 174.900 173.976 0.924 RESID 22 (K): CA 55.561 55.561 54.643 0.918 RESID 22 (K): CB 35.490 35.490 36.376 -0.886 RESID 22 (K): H 9.004 9.004 8.449 0.555 RESID 23 (I): N 127.570 127.570 121.220 6.350 RESID 23 (I): HA 4.817 4.817 4.919 -0.102 RESID 23 (I): C 175.206 175.206 176.050 -0.844 RESID 23 (I): CA 60.258 60.258 59.683 0.575 RESID 23 (I): CB 40.379 40.379 40.784 -0.405 RESID 23 (I): H 8.869 8.869 8.422 0.447 RESID 24 (T): N 122.480 122.480 120.634 1.846 RESID 24 (T): HA 4.532 4.532 4.680 -0.148 RESID 24 (T): C 173.003 173.003 173.400 -0.397 RESID 24 (T): CA 61.182 61.182 60.925 0.257 RESID 24 (T): CB 71.402 71.402 71.129 0.273 RESID 24 (T): H 8.856 8.856 8.671 0.185 RESID 25 (D): N 126.508 126.508 125.003 1.505 RESID 25 (D): HA 4.697 4.697 4.798 -0.101 RESID 25 (D): C 176.417 176.417 175.233 1.184 RESID 25 (D): CA 53.225 53.225 54.240 -1.015 RESID 25 (D): CB 40.744 40.744 39.610 1.134 RESID 25 (D): H 8.984 8.984 8.746 0.238 RESID 26 (L): N 125.128 125.128 123.349 1.779 RESID 26 (L): HA 4.090 4.090 4.445 -0.355 RESID 26 (L): C 177.615 177.615 175.144 2.471 RESID 26 (L): CA 56.409 56.409 54.850 1.559 RESID 26 (L): CB 42.808 42.808 42.806 0.002 RESID 26 (L): H 8.493 8.493 8.251 0.242 RESID 27 (V): N 116.931 116.931 118.907 -1.976 RESID 27 (V): HA 4.012 4.012 4.402 -0.390 RESID 27 (V): C 176.064 176.064 176.652 -0.588 RESID 27 (V): CA 62.772 62.772 60.449 2.323 RESID 27 (V): CB 34.397 34.397 33.736 0.661 RESID 27 (V): H 8.111 8.111 7.479 0.632 RESID 28 (G): N 111.338 111.338 110.803 0.535 RESID 28 (G): C 174.054 174.054 173.791 0.263 RESID 28 (G): CA 45.634 45.634 44.788 0.846 RESID 28 (G): H 8.947 8.947 8.481 0.466 RESID 29 (D): N 119.343 119.343 119.654 -0.311 RESID 29 (D): C 175.806 175.806 175.239 0.567 RESID 29 (D): CA 52.520 52.520 55.178 -2.658 RESID 29 (D): CB 41.120 41.120 40.261 0.858 RESID 29 (D): H 7.802 7.802 7.709 0.093 RESID 30 (Q): N 116.835 116.835 121.313 -4.478 RESID 30 (Q): HA 3.581 3.581 4.477 -0.896 RESID 30 (Q): C 174.351 174.351 174.919 -0.568 RESID 30 (Q): CA 57.299 57.299 55.240 2.058 RESID 30 (Q): CB 27.350 27.350 29.159 -1.809 RESID 30 (Q): H 9.284 9.284 8.253 1.031 RESID 31 (D): N 114.773 114.773 118.239 -3.466 RESID 31 (D): HA 4.757 4.757 4.408 0.349 RESID 31 (D): C 174.994 174.994 174.560 0.434 RESID 31 (D): CA 53.587 53.587 55.834 -2.247 RESID 31 (D): CB 42.674 42.674 38.899 3.775 RESID 31 (D): H 7.762 7.762 8.849 -1.087 RESID 32 (H): N 116.715 116.715 116.007 0.708 RESID 32 (H): HA 4.819 4.819 4.889 -0.070 RESID 32 (H): CA 55.006 55.006 55.691 -0.685 RESID 32 (H): CB 30.246 30.246 32.671 -2.425 RESID 32 (H): H 7.364 7.364 7.939 -0.575 RESID 33 (Y): N 118.888 118.888 120.446 -1.558 RESID 33 (Y): HA 5.281 5.281 4.442 0.839 RESID 33 (Y): C 175.344 175.344 173.451 1.893 RESID 33 (Y): CA 57.486 57.486 57.908 -0.422 RESID 33 (Y): CB 42.046 42.046 42.794 -0.748 RESID 33 (Y): H 7.979 7.979 7.916 0.063 RESID 34 (A): N 124.471 124.471 124.287 0.184 RESID 34 (A): HA 4.979 4.979 4.590 0.389 RESID 34 (A): C 175.399 175.399 175.371 0.028 RESID 34 (A): CA 51.063 51.063 50.832 0.231 RESID 34 (A): CB 20.421 20.421 19.263 1.158 RESID 34 (A): H 9.214 9.214 8.673 0.541 RESID 35 (L): N 124.614 124.614 126.727 -2.113 RESID 35 (L): HA 4.959 4.959 4.753 0.206 RESID 35 (L): C 174.694 174.694 175.375 -0.681 RESID 35 (L): CA 53.283 53.283 53.982 -0.699 RESID 35 (L): CB 45.575 45.575 44.462 1.113 RESID 35 (L): H 8.855 8.855 8.800 0.055 RESID 36 (E): N 127.949 127.949 122.572 5.377 RESID 36 (E): HA 5.234 5.234 4.993 0.241 RESID 36 (E): C 174.441 174.441 174.531 -0.090 RESID 36 (E): CA 54.797 54.797 54.408 0.389 RESID 36 (E): CB 31.608 31.608 32.069 -0.461 RESID 36 (E): H 9.085 9.085 8.780 0.305 RESID 37 (I): N 123.414 123.414 124.907 -1.493 RESID 37 (I): HA 5.195 5.195 4.833 0.362 RESID 37 (I): C 172.644 172.644 173.698 -1.054 RESID 37 (I): CA 58.298 58.298 58.697 -0.399 RESID 37 (I): CB 41.651 41.651 41.773 -0.122 RESID 37 (I): H 8.709 8.709 7.693 1.016 RESID 38 (S): N 123.499 123.499 123.052 0.447 RESID 38 (S): HA 5.989 5.989 5.151 0.838 RESID 38 (S): C 173.645 173.645 172.937 0.708 RESID 38 (S): CA 55.428 55.428 56.478 -1.050 RESID 38 (S): CB 64.017 64.017 63.929 0.088 RESID 38 (S): H 8.843 8.843 8.642 0.201 RESID 39 (D): N 122.449 122.449 123.889 -1.440 RESID 39 (D): HA 4.438 4.438 4.976 -0.538 RESID 39 (D): C 175.131 175.131 174.730 0.401 RESID 39 (D): CA 55.009 55.009 51.935 3.074 RESID 39 (D): CB 46.600 46.600 44.396 2.204 RESID 39 (D): H 8.211 8.211 8.063 0.148 RESID 40 (A): N 129.616 129.616 120.020 9.596 RESID 40 (A): HA 4.369 4.369 4.872 -0.503 RESID 40 (A): C 180.467 180.467 177.834 2.633 RESID 40 (A): CA 53.868 53.868 52.542 1.326 RESID 40 (A): CB 18.372 18.372 19.173 -0.801 RESID 40 (A): H 8.730 8.730 8.682 0.048 RESID 41 (Q): N 119.804 119.804 118.445 1.359 RESID 41 (Q): HA 3.970 3.970 4.411 -0.441 RESID 41 (Q): C 176.767 176.767 177.030 -0.263 RESID 41 (Q): CA 58.257 58.257 56.655 1.602 RESID 41 (Q): CB 29.807 29.807 30.137 -0.330 RESID 41 (Q): H 10.188 10.188 8.032 2.156 RESID 42 (F): N 114.111 114.111 117.816 -3.705 RESID 42 (F): HA 4.559 4.559 4.330 0.229 RESID 42 (F): C 176.183 176.183 175.106 1.077 RESID 42 (F): CA 55.829 55.829 57.140 -1.311 RESID 42 (F): CB 37.612 37.612 38.140 -0.528 RESID 42 (F): H 7.010 7.010 8.270 -1.260 RESID 43 (N): N 118.260 118.260 119.730 -1.470 RESID 43 (N): HA 4.292 4.292 3.813 0.479 RESID 43 (N): C 176.455 176.455 176.093 0.362 RESID 43 (N): CA 55.282 55.282 54.794 0.488 RESID 43 (N): CB 37.930 37.930 37.564 0.366 RESID 43 (N): H 7.528 7.528 8.045 -0.517 RESID 44 (G): N 111.528 111.528 109.797 1.731 RESID 44 (G): C 173.888 173.888 173.930 -0.042 RESID 44 (G): CA 45.606 45.606 44.666 0.940 RESID 44 (G): H 8.697 8.697 7.998 0.699 RESID 45 (L): N 120.387 120.387 120.640 -0.253 RESID 45 (L): HA 4.749 4.749 4.754 -0.005 RESID 45 (L): C 178.175 178.175 175.931 2.244 RESID 45 (L): CA 53.328 53.328 54.200 -0.872 RESID 45 (L): CB 44.992 44.992 43.770 1.222 RESID 45 (L): H 7.565 7.565 8.170 -0.605 RESID 46 (S): N 118.894 118.894 114.414 4.480 RESID 46 (S): HA 4.313 4.313 4.710 -0.397 RESID 46 (S): C 174.896 174.896 175.901 -1.005 RESID 46 (S): CA 57.022 57.022 56.367 0.655 RESID 46 (S): CB 64.252 64.252 64.848 -0.596 RESID 46 (S): H 8.896 8.896 8.219 0.677 RESID 47 (L): N 124.460 124.460 122.486 1.974 RESID 47 (L): HA 3.623 3.623 4.277 -0.654 RESID 47 (L): C 179.220 179.220 178.489 0.731 RESID 47 (L): CA 59.132 59.132 57.989 1.143 RESID 47 (L): CB 41.689 41.689 41.349 0.340 RESID 47 (L): H 8.720 8.720 8.886 -0.166 RESID 48 (I): N 115.654 115.654 119.350 -3.696 RESID 48 (I): HA 3.630 3.630 3.940 -0.310 RESID 48 (I): C 178.433 178.433 177.770 0.663 RESID 48 (I): CA 64.200 64.200 63.546 0.654 RESID 48 (I): CB 37.899 37.899 36.660 1.239 RESID 48 (I): H 7.920 7.920 7.586 0.334 RESID 49 (N): N 120.529 120.529 119.078 1.451 RESID 49 (N): HA 4.651 4.651 4.523 0.128 RESID 49 (N): C 178.478 178.478 178.199 0.279 RESID 49 (N): CA 55.696 55.696 56.394 -0.698 RESID 49 (N): CB 37.894 37.894 37.730 0.164 RESID 49 (N): H 7.449 7.449 8.269 -0.820 RESID 50 (Q): N 122.483 122.483 118.986 3.497 RESID 50 (Q): HA 3.859 3.859 4.056 -0.197 RESID 50 (Q): C 177.657 177.657 177.935 -0.278 RESID 50 (Q): CA 59.646 59.646 59.590 0.056 RESID 50 (Q): CB 27.921 27.921 28.773 -0.853 RESID 50 (Q): H 8.664 8.664 8.687 -0.023 RESID 51 (H): N 116.297 116.297 118.054 -1.757 RESID 51 (H): HA 3.871 3.871 4.516 -0.645 RESID 51 (H): CA 59.635 59.635 58.892 0.743 RESID 51 (H): CB 30.111 30.111 30.277 -0.166 RESID 51 (H): H 8.206 8.206 7.751 0.455 RESID 52 (K): N 120.443 120.443 120.198 0.245 RESID 52 (K): HA 3.854 3.854 4.232 -0.378 RESID 52 (K): C 178.162 178.162 178.816 -0.654 RESID 52 (K): CA 60.085 60.085 59.161 0.924 RESID 52 (K): CB 32.652 32.652 32.928 -0.276 RESID 52 (K): H 8.282 8.282 8.042 0.240 RESID 53 (L): N 117.663 117.663 120.270 -2.607 RESID 53 (L): HA 4.121 4.121 4.038 0.083 RESID 53 (L): C 180.570 180.570 178.785 1.785 RESID 53 (L): CA 58.188 58.188 58.265 -0.077 RESID 53 (L): CB 42.854 42.854 41.976 0.878 RESID 53 (L): H 7.528 7.528 8.671 -1.143 RESID 54 (V): N 118.963 118.963 114.881 4.082 RESID 54 (V): HA 3.650 3.650 3.897 -0.247 RESID 54 (V): C 177.185 177.185 177.284 -0.099 RESID 54 (V): CA 66.678 66.678 65.972 0.706 RESID 54 (V): CB 31.630 31.630 30.773 0.857 RESID 54 (V): H 7.286 7.286 7.676 -0.390 RESID 55 (K): N 119.061 119.061 118.409 0.652 RESID 55 (K): HA 3.585 3.585 4.240 -0.655 RESID 55 (K): C 179.976 179.976 178.926 1.050 RESID 55 (K): CA 60.866 60.866 58.458 2.408 RESID 55 (K): CB 31.743 31.743 32.112 -0.369 RESID 55 (K): H 8.539 8.539 7.478 1.061 RESID 56 (N): N 117.807 117.807 118.969 -1.162 RESID 56 (N): HA 4.348 4.348 4.640 -0.292 RESID 56 (N): C 178.363 178.363 177.387 0.976 RESID 56 (N): CA 55.925 55.925 55.736 0.189 RESID 56 (N): CB 37.643 37.643 38.461 -0.818 RESID 56 (N): H 8.640 8.640 8.276 0.364 RESID 57 (A): N 122.142 122.142 121.841 0.301 RESID 57 (A): HA 4.153 4.153 4.180 -0.027 RESID 57 (A): C 178.976 178.976 178.450 0.526 RESID 57 (A): CA 54.504 54.504 54.612 -0.108 RESID 57 (A): CB 19.003 19.003 18.761 0.242 RESID 57 (A): H 7.436 7.436 8.508 -1.072 RESID 58 (L): N 115.109 115.109 109.869 5.240 RESID 58 (L): HA 4.344 4.344 4.859 -0.515 RESID 58 (L): C 177.792 177.792 177.444 0.348 RESID 58 (L): CA 53.791 53.791 55.552 -1.761 RESID 58 (L): CB 42.566 42.566 42.164 0.402 RESID 58 (L): H 7.458 7.458 7.304 0.154 RESID 59 (S): N 117.442 117.442 114.771 2.671 RESID 59 (S): HA 3.967 3.967 4.297 -0.330 RESID 59 (S): C 175.721 175.721 175.743 -0.022 RESID 59 (S): CA 62.464 62.464 61.014 1.450 RESID 59 (S): CB 63.058 63.058 62.977 0.081 RESID 59 (S): H 7.559 7.559 7.469 0.090 RESID 60 (E): N 118.774 118.774 120.759 -1.985 RESID 60 (E): HA 4.149 4.149 4.249 -0.100 RESID 60 (E): C 177.223 177.223 177.724 -0.501 RESID 60 (E): CA 58.231 58.231 58.125 0.106 RESID 60 (E): CB 29.811 29.811 30.291 -0.480 RESID 60 (E): H 8.491 8.491 7.876 0.615 RESID 61 (I): N 112.097 112.097 117.186 -5.089 RESID 61 (I): HA 4.260 4.260 4.053 0.207 RESID 61 (I): C 177.352 177.352 176.302 1.050 RESID 61 (I): CA 61.434 61.434 61.373 0.061 RESID 61 (I): CB 39.900 39.900 37.909 1.991 RESID 61 (I): H 7.582 7.582 7.748 -0.166 RESID 62 (L): N 124.848 124.848 117.197 7.651 RESID 62 (L): HA 4.193 4.193 4.121 0.072 RESID 62 (L): C 177.476 177.476 176.564 0.912 RESID 62 (L): CA 56.609 56.609 55.503 1.106 RESID 62 (L): CB 41.516 41.516 39.038 2.478 RESID 62 (L): H 8.113 8.113 7.759 0.354 RESID 63 (N): N 117.202 117.202 115.477 1.725 RESID 63 (N): HA 4.251 4.251 4.581 -0.330 RESID 63 (N): C 174.911 174.911 174.240 0.671 RESID 63 (N): CA 55.685 55.685 52.431 3.253 RESID 63 (N): CB 37.948 37.948 38.686 -0.738 RESID 63 (N): H 8.507 8.507 8.209 0.298 RESID 64 (K): N 118.109 118.109 118.957 -0.848 RESID 64 (K): HA 4.265 4.265 4.420 -0.155 RESID 64 (K): C 175.964 175.964 174.982 0.982 RESID 64 (K): CA 57.592 57.592 55.700 1.892 RESID 64 (K): CB 33.841 33.841 35.284 -1.443 RESID 64 (K): H 7.691 7.691 7.916 -0.225 RESID 65 (K): N 116.060 116.060 120.730 -4.670 RESID 65 (K): HA 4.329 4.329 4.629 -0.300 RESID 65 (K): C 174.912 174.912 176.243 -1.331 RESID 65 (K): CA 56.422 56.422 55.354 1.068 RESID 65 (K): CB 34.292 34.292 33.409 0.883 RESID 65 (K): H 7.805 7.805 8.187 -0.382 RESID 66 (L): N 118.796 118.796 123.755 -4.959 RESID 66 (L): HA 4.483 4.483 4.259 0.224 RESID 66 (L): CA 54.089 54.089 55.974 -1.885 RESID 66 (L): CB 43.732 43.732 41.214 2.518 RESID 66 (L): H 7.386 7.386 8.451 -1.065 RESID 67 (H): HA 4.531 4.531 4.886 -0.355 RESID 67 (H): CA 57.560 57.560 55.219 2.341 RESID 67 (H): CB 29.560 29.560 33.273 -3.713 RESID 68 (S): N 113.247 113.247 116.695 -3.448 RESID 68 (S): HA 4.521 4.521 4.808 -0.287 RESID 68 (S): C 172.449 172.449 173.529 -1.080 RESID 68 (S): CA 57.887 57.887 58.155 -0.268 RESID 68 (S): CB 63.781 63.781 64.586 -0.805 RESID 68 (S): H 7.505 7.505 8.410 -0.905 RESID 69 (I): N 122.511 122.511 118.291 4.220 RESID 69 (I): HA 4.960 4.960 5.036 -0.076 RESID 69 (I): C 173.796 173.796 175.162 -1.366 RESID 69 (I): CA 59.254 59.254 59.570 -0.316 RESID 69 (I): CB 41.297 41.297 41.672 -0.375 RESID 69 (I): H 8.172 8.172 8.376 -0.204 RESID 70 (S): N 122.242 122.242 114.982 7.260 RESID 70 (S): HA 4.683 4.683 4.849 -0.166 RESID 70 (S): C 173.443 173.443 174.124 -0.681 RESID 70 (S): CA 56.687 56.687 58.010 -1.323 RESID 70 (S): CB 64.027 64.027 64.311 -0.284 RESID 70 (S): H 8.428 8.428 8.263 0.165 RESID 71 (I): N 125.615 125.615 127.860 -2.245 RESID 71 (I): HA 4.169 4.169 4.316 -0.147 RESID 71 (I): C 173.769 173.769 174.668 -0.899 RESID 71 (I): CA 61.591 61.591 60.490 1.101 RESID 71 (I): CB 40.978 40.978 39.012 1.966 RESID 71 (I): H 8.615 8.615 8.359 0.256 RESID 72 (K): N 129.141 129.141 128.887 0.254 RESID 72 (K): HA 4.628 4.628 4.514 0.114 RESID 72 (K): C 174.425 174.425 175.799 -1.374 RESID 72 (K): CA 55.278 55.278 55.195 0.083 RESID 72 (K): CB 35.146 35.146 34.640 0.506 RESID 72 (K): H 8.419 8.419 8.865 -0.446 RESID 73 (T): N 116.054 116.054 117.558 -1.504 RESID 73 (T): HA 4.695 4.695 4.258 0.437 RESID 73 (T): C 174.550 174.550 173.902 0.648 RESID 73 (T): CA 58.793 58.793 61.671 -2.878 RESID 73 (T): CB 68.752 68.752 68.806 -0.054 RESID 73 (T): H 8.258 8.258 8.339 -0.081 RESID 74 (I): N 124.787 124.787 126.728 -1.941 RESID 74 (I): HA 4.231 4.231 4.296 -0.065 RESID 74 (I): C 175.033 175.033 173.926 1.107 RESID 74 (I): CA 60.813 60.813 59.826 0.987 RESID 74 (I): CB 40.771 40.771 42.186 -1.415 RESID 74 (I): H 8.655 8.655 7.926 0.729 RESID 75 (S): N 121.778 121.778 118.070 3.708 RESID 75 (S): HA 4.574 4.574 5.280 -0.706 RESID 75 (S): C 173.153 173.153 175.045 -1.892 RESID 75 (S): CA 58.586 58.586 55.904 2.682 RESID 75 (S): CB 64.245 64.245 65.385 -1.140 RESID 75 (S): H 8.306 8.306 8.104 0.202 N HA C CA CB H RESID 3 (I): -0.133 0.061 -1.086 -0.895 0.006 0.913 RESID 4 (S): 1.466 0.223 -1.349 -1.653 2.240 -0.109 RESID 5 (A): -3.933 -0.368 0.797 1.035 -0.552 0.167 RESID 6 (E): -0.029 -0.141 0.716 1.405 0.404 -0.165 RESID 7 (E): 1.450 -0.297 0.889 1.364 0.018 -0.138 RESID 8 (L): 0.189 -0.231 0.468 0.252 -0.161 0.650 RESID 9 (E): 1.841 -0.489 -1.132 1.706 0.311 0.357 RESID 10 (K): -1.223 -0.285 1.161 1.235 0.637 -0.360 RESID 11 (I): 0.293 -0.197 1.999 0.792 0.351 0.682 RESID 12 (L): 0.480 0.079 0.240 0.193 1.582 0.368 RESID 13 (K): 1.083 -0.326 -0.142 -0.820 -0.054 0.230 RESID 14 (K): 0.368 -0.167 0.641 1.188 -0.361 -0.642 RESID 15 (S): -2.403 -0.059 -1.569 1.435 -0.274 -0.954 RESID 16 (F): -3.173 -0.110 ----- -0.243 -1.194 -0.134 RESID 17 (P): ----- 0.291 0.799 0.511 0.066 ----- RESID 18 (S): 1.792 0.427 -0.432 -2.938 0.293 0.927 RESID 19 (S): 0.902 0.168 1.133 -1.247 1.992 -0.371 RESID 20 (V): -3.758 -0.063 1.019 1.227 1.627 0.358 RESID 21 (I): -0.769 0.392 -0.848 -1.011 2.844 0.330 RESID 22 (K): 1.492 -0.027 0.924 0.918 -0.886 0.555 RESID 23 (I): 6.350 -0.102 -0.844 0.575 -0.405 0.447 RESID 24 (T): 1.846 -0.148 -0.397 0.257 0.273 0.185 RESID 25 (D): 1.505 -0.101 1.184 -1.015 1.134 0.238 RESID 26 (L): 1.779 -0.355 2.471 1.559 0.002 0.242 RESID 27 (V): -1.976 -0.390 -0.588 2.323 0.661 0.632 RESID 28 (G): 0.535 ----- 0.263 0.846 ----- 0.466 RESID 29 (D): -0.311 ----- 0.567 -2.658 0.858 0.093 RESID 30 (Q): -4.478 -0.896 -0.568 2.058 -1.809 1.031 RESID 31 (D): -3.466 0.349 0.434 -2.247 3.775 -1.087 RESID 32 (H): 0.708 -0.070 ----- -0.685 -2.425 -0.575 RESID 33 (Y): -1.558 0.839 1.893 -0.422 -0.748 0.063 RESID 34 (A): 0.184 0.389 0.028 0.231 1.158 0.541 RESID 35 (L): -2.113 0.206 -0.681 -0.699 1.113 0.055 RESID 36 (E): 5.377 0.241 -0.090 0.389 -0.461 0.305 RESID 37 (I): -1.493 0.362 -1.054 -0.399 -0.122 1.016 RESID 38 (S): 0.447 0.838 0.708 -1.050 0.088 0.201 RESID 39 (D): -1.440 -0.538 0.401 3.074 2.204 0.148 RESID 40 (A): 9.596 -0.503 2.633 1.326 -0.801 0.048 RESID 41 (Q): 1.359 -0.441 -0.263 1.602 -0.330 2.156 RESID 42 (F): -3.705 0.229 1.077 -1.311 -0.528 -1.260 RESID 43 (N): -1.470 0.479 0.362 0.488 0.366 -0.517 RESID 44 (G): 1.731 ----- -0.042 0.940 ----- 0.699 RESID 45 (L): -0.253 -0.005 2.244 -0.872 1.222 -0.605 RESID 46 (S): 4.480 -0.397 -1.005 0.655 -0.596 0.677 RESID 47 (L): 1.974 -0.654 0.731 1.143 0.340 -0.166 RESID 48 (I): -3.696 -0.310 0.663 0.654 1.239 0.334 RESID 49 (N): 1.451 0.128 0.279 -0.698 0.164 -0.820 RESID 50 (Q): 3.497 -0.197 -0.278 0.056 -0.853 -0.023 RESID 51 (H): -1.757 -0.645 ----- 0.743 -0.166 0.455 RESID 52 (K): 0.245 -0.378 -0.654 0.924 -0.276 0.240 RESID 53 (L): -2.607 0.083 1.785 -0.077 0.878 -1.143 RESID 54 (V): 4.082 -0.247 -0.099 0.706 0.857 -0.390 RESID 55 (K): 0.652 -0.655 1.050 2.408 -0.369 1.061 RESID 56 (N): -1.162 -0.292 0.976 0.189 -0.818 0.364 RESID 57 (A): 0.301 -0.027 0.526 -0.108 0.242 -1.072 RESID 58 (L): 5.240 -0.515 0.348 -1.761 0.402 0.154 RESID 59 (S): 2.671 -0.330 -0.022 1.450 0.081 0.090 RESID 60 (E): -1.985 -0.100 -0.501 0.106 -0.480 0.615 RESID 61 (I): -5.089 0.207 1.050 0.061 1.991 -0.166 RESID 62 (L): 7.651 0.072 0.912 1.106 2.478 0.354 RESID 63 (N): 1.725 -0.330 0.671 3.253 -0.738 0.298 RESID 64 (K): -0.848 -0.155 0.982 1.892 -1.443 -0.225 RESID 65 (K): -4.670 -0.300 -1.331 1.068 0.883 -0.382 RESID 66 (L): -4.959 0.224 ----- -1.885 2.518 -1.065 RESID 67 (H): ----- -0.355 ----- 2.341 -3.713 ----- RESID 68 (S): -3.448 -0.287 -1.080 -0.268 -0.805 -0.905 RESID 69 (I): 4.220 -0.076 -1.366 -0.316 -0.375 -0.204 RESID 70 (S): 7.260 -0.166 -0.681 -1.323 -0.284 0.165 RESID 71 (I): -2.245 -0.147 -0.899 1.101 1.966 0.256 RESID 72 (K): 0.254 0.114 -1.374 0.083 0.506 -0.446 RESID 73 (T): -1.504 0.437 0.648 -2.878 -0.054 -0.081 RESID 74 (I): -1.941 -0.065 1.107 0.987 -1.415 0.729 RESID 75 (S): 3.708 -0.706 -1.892 2.682 -1.140 0.202 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 72 Average Difference: -0.264 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 75 Average Difference: 0.089 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 69 Average Difference: -0.200 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 74 Average Difference: -0.309 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 72 Average Difference: -0.223 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 72 Average Difference: -0.082 +/- 0.607 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 125.678 -1.535 RESID 2 (A): HA 4.434 4.434 4.398 0.036 RESID 2 (A): C 177.129 177.129 177.577 -0.448 RESID 2 (A): CA 52.125 52.125 52.675 -0.550 RESID 2 (A): CB 20.239 20.239 19.395 0.844 RESID 2 (A): H 7.998 7.998 8.287 -0.289 RESID 3 (I): N 120.462 120.462 119.435 1.027 RESID 3 (I): HA 4.344 4.344 4.263 0.081 RESID 3 (I): C 173.994 173.994 174.213 -0.219 RESID 3 (I): CA 59.558 59.558 60.363 -0.805 RESID 3 (I): CB 39.826 39.826 39.965 -0.139 RESID 3 (I): H 8.659 8.659 7.535 1.124 RESID 4 (S): N 122.216 122.216 120.964 1.252 RESID 4 (S): HA 4.532 4.532 4.396 0.136 RESID 4 (S): C 174.562 174.562 175.917 -1.355 RESID 4 (S): CA 57.162 57.162 58.926 -1.764 RESID 4 (S): CB 65.966 65.966 63.974 1.992 RESID 4 (S): H 8.376 8.376 8.288 0.088 RESID 5 (A): N 124.531 124.531 128.245 -3.714 RESID 5 (A): HA 3.525 3.525 4.033 -0.508 RESID 5 (A): C 179.834 179.834 179.218 0.616 RESID 5 (A): CA 55.516 55.516 54.524 0.992 RESID 5 (A): CB 18.050 18.050 18.823 -0.773 RESID 5 (A): H 8.986 8.986 8.730 0.256 RESID 6 (E): N 117.333 117.333 116.302 1.031 RESID 6 (E): HA 3.922 3.922 4.064 -0.142 RESID 6 (E): C 179.125 179.125 177.655 1.470 RESID 6 (E): CA 59.744 59.744 58.340 1.405 RESID 6 (E): CB 29.270 29.270 28.801 0.469 RESID 6 (E): H 8.526 8.526 8.613 -0.087 RESID 7 (E): N 120.933 120.933 118.481 2.452 RESID 7 (E): HA 3.874 3.874 4.279 -0.405 RESID 7 (E): C 178.705 178.705 178.121 0.584 RESID 7 (E): CA 59.016 59.016 56.585 2.431 RESID 7 (E): CB 29.609 29.609 29.600 0.009 RESID 7 (E): H 7.696 7.696 8.058 -0.362 RESID 8 (L): N 120.345 120.345 120.435 -0.090 RESID 8 (L): HA 3.728 3.728 3.971 -0.243 RESID 8 (L): C 177.984 177.984 177.643 0.341 RESID 8 (L): CA 57.938 57.938 58.015 -0.077 RESID 8 (L): CB 41.743 41.743 41.814 -0.071 RESID 8 (L): H 8.092 8.092 7.389 0.703 RESID 9 (E): N 118.656 118.656 116.908 1.748 RESID 9 (E): HA 3.528 3.528 3.989 -0.461 RESID 9 (E): C 177.280 177.280 178.523 -1.243 RESID 9 (E): CA 60.629 60.629 59.261 1.368 RESID 9 (E): CB 29.143 29.143 28.637 0.506 RESID 9 (E): H 8.104 8.104 8.292 -0.188 RESID 10 (K): N 117.661 117.661 119.562 -1.901 RESID 10 (K): HA 3.773 3.773 4.050 -0.277 RESID 10 (K): C 179.895 179.895 178.798 1.097 RESID 10 (K): CA 59.921 59.921 58.837 1.084 RESID 10 (K): CB 32.387 32.387 31.704 0.683 RESID 10 (K): H 7.565 7.565 7.497 0.068 RESID 11 (I): N 119.359 119.359 118.801 0.558 RESID 11 (I): HA 3.616 3.616 3.691 -0.075 RESID 11 (I): C 179.908 179.908 177.823 2.085 RESID 11 (I): CA 64.980 64.980 64.976 0.004 RESID 11 (I): CB 38.415 38.415 38.223 0.192 RESID 11 (I): H 7.894 7.894 7.204 0.690 RESID 12 (L): N 121.478 121.478 120.053 1.425 RESID 12 (L): HA 3.973 3.973 3.923 0.050 RESID 12 (L): C 179.346 179.346 178.660 0.686 RESID 12 (L): CA 58.306 58.306 57.351 0.955 RESID 12 (L): CB 42.853 42.853 41.443 1.411 RESID 12 (L): H 8.180 8.180 7.603 0.577 RESID 13 (K): N 119.072 119.072 118.751 0.321 RESID 13 (K): HA 3.791 3.791 4.308 -0.517 RESID 13 (K): C 177.763 177.763 178.077 -0.314 RESID 13 (K): CA 57.895 57.895 58.309 -0.414 RESID 13 (K): CB 32.080 32.080 32.047 0.033 RESID 13 (K): H 8.648 8.648 8.157 0.491 RESID 14 (K): N 116.972 116.972 118.316 -1.344 RESID 14 (K): HA 3.963 3.963 4.049 -0.086 RESID 14 (K): C 178.525 178.525 178.039 0.486 RESID 14 (K): CA 59.180 59.180 58.608 0.572 RESID 14 (K): CB 32.102 32.102 32.134 -0.032 RESID 14 (K): H 7.225 7.225 7.542 -0.317 RESID 15 (S): N 111.938 111.938 111.722 0.216 RESID 15 (S): HA 4.206 4.206 4.383 -0.177 RESID 15 (S): C 172.812 172.812 174.530 -1.718 RESID 15 (S): CA 60.745 60.745 59.223 1.522 RESID 15 (S): CB 64.381 64.381 64.583 -0.202 RESID 15 (S): H 6.913 6.913 7.735 -0.822 RESID 16 (F): N 118.448 118.448 120.310 -1.862 RESID 16 (F): HA 4.856 4.856 5.025 -0.169 RESID 16 (F): CA 54.828 54.828 53.730 1.098 RESID 16 (F): CB 37.569 37.569 38.043 -0.474 RESID 16 (F): H 8.222 8.222 7.862 0.360 RESID 17 (P): HA 4.573 4.573 4.403 0.170 RESID 17 (P): C 178.807 178.807 177.863 0.944 RESID 17 (P): CA 65.800 65.800 64.986 0.814 RESID 17 (P): CB 32.018 32.018 32.054 -0.036 RESID 18 (S): N 116.179 116.179 112.804 3.375 RESID 18 (S): HA 4.716 4.716 4.545 0.171 RESID 18 (S): C 174.085 174.085 173.916 0.169 RESID 18 (S): CA 57.161 57.161 56.563 0.598 RESID 18 (S): CB 63.144 63.144 62.708 0.436 RESID 18 (S): H 9.427 9.427 8.444 0.983 RESID 19 (S): N 116.639 116.639 116.919 -0.280 RESID 19 (S): HA 4.750 4.750 5.127 -0.377 RESID 19 (S): C 175.392 175.392 173.957 1.435 RESID 19 (S): CA 58.398 58.398 57.559 0.839 RESID 19 (S): CB 66.246 66.246 65.224 1.022 RESID 19 (S): H 7.303 7.303 7.448 -0.145 RESID 20 (V): N 119.200 119.200 125.655 -6.455 RESID 20 (V): HA 4.151 4.151 4.277 -0.126 RESID 20 (V): C 175.866 175.866 174.824 1.042 RESID 20 (V): CA 62.633 62.633 61.291 1.342 RESID 20 (V): CB 33.213 33.213 31.254 1.959 RESID 20 (V): H 8.354 8.354 8.380 -0.026 RESID 21 (I): N 128.342 128.342 129.639 -1.297 RESID 21 (I): HA 4.685 4.685 4.156 0.529 RESID 21 (I): C 174.757 174.757 175.707 -0.950 RESID 21 (I): CA 60.521 60.521 61.425 -0.904 RESID 21 (I): CB 41.455 41.455 38.078 3.377 RESID 21 (I): H 8.668 8.668 8.192 0.476 RESID 22 (K): N 128.866 128.866 128.559 0.307 RESID 22 (K): HA 4.543 4.543 4.701 -0.158 RESID 22 (K): C 174.900 174.900 174.701 0.199 RESID 22 (K): CA 55.561 55.561 54.300 1.261 RESID 22 (K): CB 35.490 35.490 36.041 -0.551 RESID 22 (K): H 9.004 9.004 7.995 1.009 RESID 23 (I): N 127.570 127.570 125.226 2.344 RESID 23 (I): HA 4.817 4.817 4.533 0.284 RESID 23 (I): C 175.206 175.206 176.385 -1.179 RESID 23 (I): CA 60.258 60.258 60.831 -0.574 RESID 23 (I): CB 40.379 40.379 39.410 0.969 RESID 23 (I): H 8.869 8.869 8.512 0.357 RESID 24 (T): N 122.480 122.480 122.286 0.194 RESID 24 (T): HA 4.532 4.532 4.675 -0.143 RESID 24 (T): C 173.003 173.003 172.849 0.154 RESID 24 (T): CA 61.182 61.182 61.381 -0.199 RESID 24 (T): CB 71.402 71.402 71.364 0.038 RESID 24 (T): H 8.856 8.856 8.286 0.570 RESID 25 (D): N 126.508 126.508 124.555 1.953 RESID 25 (D): HA 4.697 4.697 4.723 -0.026 RESID 25 (D): C 176.417 176.417 175.275 1.142 RESID 25 (D): CA 53.225 53.225 54.005 -0.780 RESID 25 (D): CB 40.744 40.744 41.127 -0.383 RESID 25 (D): H 8.984 8.984 8.572 0.412 RESID 26 (L): N 125.128 125.128 125.031 0.097 RESID 26 (L): HA 4.090 4.090 4.434 -0.344 RESID 26 (L): C 177.615 177.615 177.735 -0.120 RESID 26 (L): CA 56.409 56.409 56.529 -0.120 RESID 26 (L): CB 42.808 42.808 43.197 -0.389 RESID 26 (L): H 8.493 8.493 8.984 -0.491 RESID 27 (V): N 116.931 116.931 113.594 3.337 RESID 27 (V): HA 4.012 4.012 4.237 -0.225 RESID 27 (V): C 176.064 176.064 177.346 -1.282 RESID 27 (V): CA 62.772 62.772 62.158 0.614 RESID 27 (V): CB 34.397 34.397 33.365 1.032 RESID 27 (V): H 8.111 8.111 7.916 0.195 RESID 28 (G): N 111.338 111.338 110.914 0.424 RESID 28 (G): C 174.054 174.054 175.140 -1.086 RESID 28 (G): CA 45.634 45.634 46.438 -0.804 RESID 28 (G): H 8.947 8.947 8.691 0.256 RESID 29 (D): N 119.343 119.343 122.851 -3.508 RESID 29 (D): C 175.806 175.806 176.902 -1.096 RESID 29 (D): CA 52.520 52.520 55.527 -3.007 RESID 29 (D): CB 41.120 41.120 40.492 0.628 RESID 29 (D): H 7.802 7.802 8.262 -0.460 RESID 30 (Q): N 116.835 116.835 119.154 -2.319 RESID 30 (Q): HA 3.581 3.581 4.277 -0.696 RESID 30 (Q): C 174.351 174.351 176.344 -1.993 RESID 30 (Q): CA 57.299 57.299 56.125 1.174 RESID 30 (Q): CB 27.350 27.350 29.526 -2.176 RESID 30 (Q): H 9.284 9.284 7.975 1.309 RESID 31 (D): N 114.773 114.773 122.945 -8.172 RESID 31 (D): HA 4.757 4.757 4.440 0.317 RESID 31 (D): C 174.994 174.994 174.785 0.209 RESID 31 (D): CA 53.587 53.587 54.345 -0.758 RESID 31 (D): CB 42.674 42.674 38.751 3.923 RESID 31 (D): H 7.762 7.762 8.593 -0.831 RESID 32 (H): N 116.715 116.715 120.510 -3.795 RESID 32 (H): HA 4.819 4.819 4.723 0.096 RESID 32 (H): CA 55.006 55.006 55.389 -0.383 RESID 32 (H): CB 30.246 30.246 31.813 -1.567 RESID 32 (H): H 7.364 7.364 7.718 -0.354 RESID 33 (Y): N 118.888 118.888 124.901 -6.013 RESID 33 (Y): HA 5.281 5.281 4.537 0.744 RESID 33 (Y): C 175.344 175.344 174.076 1.268 RESID 33 (Y): CA 57.486 57.486 56.893 0.593 RESID 33 (Y): CB 42.046 42.046 40.090 1.956 RESID 33 (Y): H 7.979 7.979 8.307 -0.328 RESID 34 (A): N 124.471 124.471 127.182 -2.711 RESID 34 (A): HA 4.979 4.979 4.672 0.307 RESID 34 (A): C 175.399 175.399 175.388 0.011 RESID 34 (A): CA 51.063 51.063 51.048 0.015 RESID 34 (A): CB 20.421 20.421 19.397 1.024 RESID 34 (A): H 9.214 9.214 8.630 0.584 RESID 35 (L): N 124.614 124.614 127.813 -3.199 RESID 35 (L): HA 4.959 4.959 4.718 0.241 RESID 35 (L): C 174.694 174.694 174.874 -0.180 RESID 35 (L): CA 53.283 53.283 53.915 -0.632 RESID 35 (L): CB 45.575 45.575 43.979 1.596 RESID 35 (L): H 8.855 8.855 8.857 -0.002 RESID 36 (E): N 127.949 127.949 127.000 0.949 RESID 36 (E): HA 5.234 5.234 4.835 0.399 RESID 36 (E): C 174.441 174.441 174.827 -0.386 RESID 36 (E): CA 54.797 54.797 54.255 0.542 RESID 36 (E): CB 31.608 31.608 30.833 0.775 RESID 36 (E): H 9.085 9.085 8.365 0.720 RESID 37 (I): N 123.414 123.414 125.926 -2.512 RESID 37 (I): HA 5.195 5.195 4.817 0.378 RESID 37 (I): C 172.644 172.644 173.956 -1.312 RESID 37 (I): CA 58.298 58.298 59.605 -1.307 RESID 37 (I): CB 41.651 41.651 41.426 0.225 RESID 37 (I): H 8.709 8.709 7.691 1.018 RESID 38 (S): N 123.499 123.499 123.056 0.443 RESID 38 (S): HA 5.989 5.989 5.565 0.424 RESID 38 (S): C 173.645 173.645 172.775 0.870 RESID 38 (S): CA 55.428 55.428 57.169 -1.740 RESID 38 (S): CB 64.017 64.017 65.772 -1.755 RESID 38 (S): H 8.843 8.843 8.670 0.173 RESID 39 (D): N 122.449 122.449 124.292 -1.843 RESID 39 (D): HA 4.438 4.438 4.955 -0.517 RESID 39 (D): C 175.131 175.131 174.075 1.056 RESID 39 (D): CA 55.009 55.009 53.559 1.450 RESID 39 (D): CB 46.600 46.600 45.096 1.504 RESID 39 (D): H 8.211 8.211 8.226 -0.015 RESID 40 (A): N 129.616 129.616 121.463 8.153 RESID 40 (A): HA 4.369 4.369 4.490 -0.121 RESID 40 (A): C 180.467 180.467 176.899 3.568 RESID 40 (A): CA 53.868 53.868 52.803 1.065 RESID 40 (A): CB 18.372 18.372 18.374 -0.002 RESID 40 (A): H 8.730 8.730 8.579 0.151 RESID 41 (Q): N 119.804 119.804 117.174 2.630 RESID 41 (Q): HA 3.970 3.970 4.202 -0.232 RESID 41 (Q): C 176.767 176.767 175.808 0.959 RESID 41 (Q): CA 58.257 58.257 55.434 2.823 RESID 41 (Q): CB 29.807 29.807 28.920 0.887 RESID 41 (Q): H 10.188 10.188 7.799 2.389 RESID 42 (F): N 114.111 114.111 119.849 -5.738 RESID 42 (F): HA 4.559 4.559 4.624 -0.065 RESID 42 (F): C 176.183 176.183 175.082 1.101 RESID 42 (F): CA 55.829 55.829 57.293 -1.464 RESID 42 (F): CB 37.612 37.612 38.108 -0.496 RESID 42 (F): H 7.010 7.010 7.454 -0.444 RESID 43 (N): N 118.260 118.260 116.458 1.802 RESID 43 (N): HA 4.292 4.292 4.674 -0.382 RESID 43 (N): C 176.455 176.455 176.870 -0.415 RESID 43 (N): CA 55.282 55.282 54.120 1.162 RESID 43 (N): CB 37.930 37.930 38.466 -0.536 RESID 43 (N): H 7.528 7.528 8.011 -0.483 RESID 44 (G): N 111.528 111.528 105.851 5.677 RESID 44 (G): C 173.888 173.888 174.893 -1.005 RESID 44 (G): CA 45.606 45.606 44.526 1.080 RESID 44 (G): H 8.697 8.697 7.801 0.896 RESID 45 (L): N 120.387 120.387 120.746 -0.359 RESID 45 (L): HA 4.749 4.749 4.305 0.444 RESID 45 (L): C 178.175 178.175 177.063 1.112 RESID 45 (L): CA 53.328 53.328 55.938 -2.610 RESID 45 (L): CB 44.992 44.992 42.418 2.574 RESID 45 (L): H 7.565 7.565 7.961 -0.396 RESID 46 (S): N 118.894 118.894 114.186 4.708 RESID 46 (S): HA 4.313 4.313 4.586 -0.273 RESID 46 (S): C 174.896 174.896 175.282 -0.386 RESID 46 (S): CA 57.022 57.022 56.789 0.233 RESID 46 (S): CB 64.252 64.252 64.648 -0.396 RESID 46 (S): H 8.896 8.896 8.167 0.729 RESID 47 (L): N 124.460 124.460 123.435 1.025 RESID 47 (L): HA 3.623 3.623 4.354 -0.731 RESID 47 (L): C 179.220 179.220 178.980 0.240 RESID 47 (L): CA 59.132 59.132 58.224 0.908 RESID 47 (L): CB 41.689 41.689 41.361 0.328 RESID 47 (L): H 8.720 8.720 8.903 -0.183 RESID 48 (I): N 115.654 115.654 119.311 -3.657 RESID 48 (I): HA 3.630 3.630 3.821 -0.191 RESID 48 (I): C 178.433 178.433 177.728 0.705 RESID 48 (I): CA 64.200 64.200 63.519 0.681 RESID 48 (I): CB 37.899 37.899 36.289 1.610 RESID 48 (I): H 7.920 7.920 7.592 0.328 RESID 49 (N): N 120.529 120.529 118.876 1.653 RESID 49 (N): HA 4.651 4.651 4.458 0.193 RESID 49 (N): C 178.478 178.478 178.053 0.425 RESID 49 (N): CA 55.696 55.696 56.333 -0.637 RESID 49 (N): CB 37.894 37.894 37.504 0.390 RESID 49 (N): H 7.449 7.449 8.176 -0.727 RESID 50 (Q): N 122.483 122.483 119.597 2.886 RESID 50 (Q): HA 3.859 3.859 3.924 -0.065 RESID 50 (Q): C 177.657 177.657 178.586 -0.929 RESID 50 (Q): CA 59.646 59.646 59.479 0.167 RESID 50 (Q): CB 27.921 27.921 28.528 -0.607 RESID 50 (Q): H 8.664 8.664 8.804 -0.140 RESID 51 (H): N 116.297 116.297 117.446 -1.149 RESID 51 (H): HA 3.871 3.871 4.350 -0.479 RESID 51 (H): CA 59.635 59.635 59.129 0.506 RESID 51 (H): CB 30.111 30.111 30.071 0.040 RESID 51 (H): H 8.206 8.206 7.690 0.516 RESID 52 (K): N 120.443 120.443 120.639 -0.196 RESID 52 (K): HA 3.854 3.854 4.172 -0.318 RESID 52 (K): C 178.162 178.162 178.709 -0.547 RESID 52 (K): CA 60.085 60.085 59.035 1.050 RESID 52 (K): CB 32.652 32.652 32.586 0.066 RESID 52 (K): H 8.282 8.282 7.786 0.496 RESID 53 (L): N 117.663 117.663 120.282 -2.619 RESID 53 (L): HA 4.121 4.121 4.071 0.050 RESID 53 (L): C 180.570 180.570 178.998 1.572 RESID 53 (L): CA 58.188 58.188 58.372 -0.184 RESID 53 (L): CB 42.854 42.854 41.928 0.926 RESID 53 (L): H 7.528 7.528 8.775 -1.247 RESID 54 (V): N 118.963 118.963 114.928 4.035 RESID 54 (V): HA 3.650 3.650 4.048 -0.398 RESID 54 (V): C 177.185 177.185 177.360 -0.175 RESID 54 (V): CA 66.678 66.678 66.087 0.591 RESID 54 (V): CB 31.630 31.630 30.731 0.899 RESID 54 (V): H 7.286 7.286 7.729 -0.443 RESID 55 (K): N 119.061 119.061 118.283 0.778 RESID 55 (K): HA 3.585 3.585 4.234 -0.649 RESID 55 (K): C 179.976 179.976 178.416 1.560 RESID 55 (K): CA 60.866 60.866 58.168 2.698 RESID 55 (K): CB 31.743 31.743 31.949 -0.206 RESID 55 (K): H 8.539 8.539 7.530 1.009 RESID 56 (N): N 117.807 117.807 117.826 -0.019 RESID 56 (N): HA 4.348 4.348 4.709 -0.361 RESID 56 (N): C 178.363 178.363 177.564 0.799 RESID 56 (N): CA 55.925 55.925 55.352 0.573 RESID 56 (N): CB 37.643 37.643 38.583 -0.940 RESID 56 (N): H 8.640 8.640 8.185 0.455 RESID 57 (A): N 122.142 122.142 122.775 -0.633 RESID 57 (A): HA 4.153 4.153 4.049 0.104 RESID 57 (A): C 178.976 178.976 177.248 1.728 RESID 57 (A): CA 54.504 54.504 54.331 0.173 RESID 57 (A): CB 19.003 19.003 18.714 0.289 RESID 57 (A): H 7.436 7.436 8.391 -0.955 RESID 58 (L): N 115.109 115.109 109.299 5.810 RESID 58 (L): HA 4.344 4.344 4.647 -0.303 RESID 58 (L): C 177.792 177.792 176.672 1.120 RESID 58 (L): CA 53.791 53.791 54.504 -0.713 RESID 58 (L): CB 42.566 42.566 41.870 0.696 RESID 58 (L): H 7.458 7.458 7.093 0.365 RESID 59 (S): N 117.442 117.442 116.334 1.108 RESID 59 (S): HA 3.967 3.967 4.353 -0.386 RESID 59 (S): C 175.721 175.721 175.987 -0.266 RESID 59 (S): CA 62.464 62.464 60.513 1.951 RESID 59 (S): CB 63.058 63.058 63.296 -0.238 RESID 59 (S): H 7.559 7.559 8.027 -0.468 RESID 60 (E): N 118.774 118.774 120.425 -1.651 RESID 60 (E): HA 4.149 4.149 4.258 -0.109 RESID 60 (E): C 177.223 177.223 177.886 -0.663 RESID 60 (E): CA 58.231 58.231 58.421 -0.190 RESID 60 (E): CB 29.811 29.811 29.569 0.242 RESID 60 (E): H 8.491 8.491 7.915 0.576 RESID 61 (I): N 112.097 112.097 117.731 -5.634 RESID 61 (I): HA 4.260 4.260 4.054 0.206 RESID 61 (I): C 177.352 177.352 175.510 1.842 RESID 61 (I): CA 61.434 61.434 61.667 -0.233 RESID 61 (I): CB 39.900 39.900 38.374 1.526 RESID 61 (I): H 7.582 7.582 7.683 -0.101 RESID 62 (L): N 124.848 124.848 116.029 8.819 RESID 62 (L): HA 4.193 4.193 4.005 0.188 RESID 62 (L): C 177.476 177.476 177.311 0.165 RESID 62 (L): CA 56.609 56.609 55.241 1.368 RESID 62 (L): CB 41.516 41.516 39.073 2.443 RESID 62 (L): H 8.113 8.113 8.104 0.009 RESID 63 (N): N 117.202 117.202 116.899 0.303 RESID 63 (N): HA 4.251 4.251 4.296 -0.045 RESID 63 (N): C 174.911 174.911 176.136 -1.225 RESID 63 (N): CA 55.685 55.685 55.275 0.410 RESID 63 (N): CB 37.948 37.948 38.508 -0.560 RESID 63 (N): H 8.507 8.507 8.442 0.065 RESID 64 (K): N 118.109 118.109 118.438 -0.329 RESID 64 (K): HA 4.265 4.265 4.159 0.106 RESID 64 (K): C 175.964 175.964 176.098 -0.134 RESID 64 (K): CA 57.592 57.592 56.981 0.611 RESID 64 (K): CB 33.841 33.841 32.857 0.984 RESID 64 (K): H 7.691 7.691 8.111 -0.420 RESID 65 (K): N 116.060 116.060 120.519 -4.459 RESID 65 (K): HA 4.329 4.329 4.369 -0.040 RESID 65 (K): C 174.912 174.912 176.495 -1.583 RESID 65 (K): CA 56.422 56.422 56.321 0.101 RESID 65 (K): CB 34.292 34.292 33.055 1.237 RESID 65 (K): H 7.805 7.805 8.178 -0.373 RESID 66 (L): N 118.796 118.796 121.557 -2.761 RESID 66 (L): HA 4.483 4.483 4.233 0.250 RESID 66 (L): CA 54.089 54.089 56.120 -2.031 RESID 66 (L): CB 43.732 43.732 41.932 1.800 RESID 66 (L): H 7.386 7.386 7.802 -0.416 RESID 67 (H): HA 4.531 4.531 4.623 -0.092 RESID 67 (H): CA 57.560 57.560 57.478 0.082 RESID 67 (H): CB 29.560 29.560 30.963 -1.403 RESID 68 (S): N 113.247 113.247 111.776 1.471 RESID 68 (S): HA 4.521 4.521 4.731 -0.210 RESID 68 (S): C 172.449 172.449 172.914 -0.465 RESID 68 (S): CA 57.887 57.887 57.644 0.243 RESID 68 (S): CB 63.781 63.781 64.615 -0.834 RESID 68 (S): H 7.505 7.505 8.106 -0.601 RESID 69 (I): N 122.511 122.511 118.508 4.003 RESID 69 (I): HA 4.960 4.960 4.490 0.470 RESID 69 (I): C 173.796 173.796 173.925 -0.129 RESID 69 (I): CA 59.254 59.254 60.057 -0.803 RESID 69 (I): CB 41.297 41.297 40.951 0.346 RESID 69 (I): H 8.172 8.172 8.113 0.059 RESID 70 (S): N 122.242 122.242 116.214 6.028 RESID 70 (S): HA 4.683 4.683 4.702 -0.019 RESID 70 (S): C 173.443 173.443 173.948 -0.505 RESID 70 (S): CA 56.687 56.687 57.995 -1.308 RESID 70 (S): CB 64.027 64.027 63.635 0.392 RESID 70 (S): H 8.428 8.428 7.826 0.602 RESID 71 (I): N 125.615 125.615 128.561 -2.946 RESID 71 (I): HA 4.169 4.169 4.475 -0.306 RESID 71 (I): C 173.769 173.769 175.130 -1.361 RESID 71 (I): CA 61.591 61.591 60.047 1.544 RESID 71 (I): CB 40.978 40.978 38.821 2.157 RESID 71 (I): H 8.615 8.615 8.807 -0.192 RESID 72 (K): N 129.141 129.141 129.158 -0.017 RESID 72 (K): HA 4.628 4.628 4.480 0.148 RESID 72 (K): C 174.425 174.425 175.843 -1.418 RESID 72 (K): CA 55.278 55.278 55.404 -0.126 RESID 72 (K): CB 35.146 35.146 34.550 0.596 RESID 72 (K): H 8.419 8.419 8.855 -0.436 RESID 73 (T): N 116.054 116.054 117.141 -1.087 RESID 73 (T): HA 4.695 4.695 4.283 0.412 RESID 73 (T): C 174.550 174.550 173.982 0.568 RESID 73 (T): CA 58.793 58.793 61.312 -2.518 RESID 73 (T): CB 68.752 68.752 69.085 -0.334 RESID 73 (T): H 8.258 8.258 8.353 -0.095 RESID 74 (I): N 124.787 124.787 128.303 -3.516 RESID 74 (I): HA 4.231 4.231 4.380 -0.149 RESID 74 (I): C 175.033 175.033 174.684 0.349 RESID 74 (I): CA 60.813 60.813 60.515 0.298 RESID 74 (I): CB 40.771 40.771 40.127 0.644 RESID 74 (I): H 8.655 8.655 8.179 0.476 RESID 75 (S): N 121.778 121.778 122.380 -0.602 RESID 75 (S): HA 4.574 4.574 5.066 -0.492 RESID 75 (S): C 173.153 173.153 174.187 -1.034 RESID 75 (S): CA 58.586 58.586 56.407 2.179 RESID 75 (S): CB 64.245 64.245 64.927 -0.682 RESID 75 (S): H 8.306 8.306 8.641 -0.335 N HA C CA CB H RESID 3 (I): 1.027 0.081 -0.219 -0.805 -0.139 1.124 RESID 4 (S): 1.252 0.136 -1.355 -1.764 1.992 0.088 RESID 5 (A): -3.714 -0.508 0.616 0.992 -0.773 0.256 RESID 6 (E): 1.031 -0.142 1.470 1.405 0.469 -0.087 RESID 7 (E): 2.452 -0.405 0.584 2.431 0.009 -0.362 RESID 8 (L): -0.090 -0.243 0.341 -0.077 -0.071 0.703 RESID 9 (E): 1.748 -0.461 -1.243 1.368 0.506 -0.188 RESID 10 (K): -1.901 -0.277 1.097 1.084 0.683 0.068 RESID 11 (I): 0.558 -0.075 2.085 0.004 0.192 0.690 RESID 12 (L): 1.425 0.050 0.686 0.955 1.411 0.577 RESID 13 (K): 0.321 -0.517 -0.314 -0.414 0.033 0.491 RESID 14 (K): -1.344 -0.086 0.486 0.572 -0.032 -0.317 RESID 15 (S): 0.216 -0.177 -1.718 1.522 -0.202 -0.822 RESID 16 (F): -1.862 -0.169 ----- 1.098 -0.474 0.360 RESID 17 (P): ----- 0.170 0.944 0.814 -0.036 ----- RESID 18 (S): 3.375 0.171 0.169 0.598 0.436 0.983 RESID 19 (S): -0.280 -0.377 1.435 0.839 1.022 -0.145 RESID 20 (V): -6.455 -0.126 1.042 1.342 1.959 -0.026 RESID 21 (I): -1.297 0.529 -0.950 -0.904 3.377 0.476 RESID 22 (K): 0.307 -0.158 0.199 1.261 -0.551 1.009 RESID 23 (I): 2.344 0.284 -1.179 -0.574 0.969 0.357 RESID 24 (T): 0.194 -0.143 0.154 -0.199 0.038 0.570 RESID 25 (D): 1.953 -0.026 1.142 -0.780 -0.383 0.412 RESID 26 (L): 0.097 -0.344 -0.120 -0.120 -0.389 -0.491 RESID 27 (V): 3.337 -0.225 -1.282 0.614 1.032 0.195 RESID 28 (G): 0.424 ----- -1.086 -0.804 ----- 0.256 RESID 29 (D): -3.508 ----- -1.096 -3.007 0.628 -0.460 RESID 30 (Q): -2.319 -0.696 -1.993 1.174 -2.176 1.309 RESID 31 (D): -8.172 0.317 0.209 -0.758 3.923 -0.831 RESID 32 (H): -3.795 0.096 ----- -0.383 -1.567 -0.354 RESID 33 (Y): -6.013 0.744 1.268 0.593 1.956 -0.328 RESID 34 (A): -2.711 0.307 0.011 0.015 1.024 0.584 RESID 35 (L): -3.199 0.241 -0.180 -0.632 1.596 -0.002 RESID 36 (E): 0.949 0.399 -0.386 0.542 0.775 0.720 RESID 37 (I): -2.512 0.378 -1.312 -1.307 0.225 1.018 RESID 38 (S): 0.443 0.424 0.870 -1.740 -1.755 0.173 RESID 39 (D): -1.843 -0.517 1.056 1.450 1.504 -0.015 RESID 40 (A): 8.153 -0.121 3.568 1.065 -0.002 0.151 RESID 41 (Q): 2.630 -0.232 0.959 2.823 0.887 2.389 RESID 42 (F): -5.738 -0.065 1.101 -1.464 -0.496 -0.444 RESID 43 (N): 1.802 -0.382 -0.415 1.162 -0.536 -0.483 RESID 44 (G): 5.677 ----- -1.005 1.080 ----- 0.896 RESID 45 (L): -0.359 0.444 1.112 -2.610 2.574 -0.396 RESID 46 (S): 4.708 -0.273 -0.386 0.233 -0.396 0.729 RESID 47 (L): 1.025 -0.731 0.240 0.908 0.328 -0.183 RESID 48 (I): -3.657 -0.191 0.705 0.681 1.610 0.328 RESID 49 (N): 1.653 0.193 0.425 -0.637 0.390 -0.727 RESID 50 (Q): 2.886 -0.065 -0.929 0.167 -0.607 -0.140 RESID 51 (H): -1.149 -0.479 ----- 0.506 0.040 0.516 RESID 52 (K): -0.196 -0.318 -0.547 1.050 0.066 0.496 RESID 53 (L): -2.619 0.050 1.572 -0.184 0.926 -1.247 RESID 54 (V): 4.035 -0.398 -0.175 0.591 0.899 -0.443 RESID 55 (K): 0.778 -0.649 1.560 2.698 -0.206 1.009 RESID 56 (N): -0.019 -0.361 0.799 0.573 -0.940 0.455 RESID 57 (A): -0.633 0.104 1.728 0.173 0.289 -0.955 RESID 58 (L): 5.810 -0.303 1.120 -0.713 0.696 0.365 RESID 59 (S): 1.108 -0.386 -0.266 1.951 -0.238 -0.468 RESID 60 (E): -1.651 -0.109 -0.663 -0.190 0.242 0.576 RESID 61 (I): -5.634 0.206 1.842 -0.233 1.526 -0.101 RESID 62 (L): 8.819 0.188 0.165 1.368 2.443 0.009 RESID 63 (N): 0.303 -0.045 -1.225 0.410 -0.560 0.065 RESID 64 (K): -0.329 0.106 -0.134 0.611 0.984 -0.420 RESID 65 (K): -4.459 -0.040 -1.583 0.101 1.237 -0.373 RESID 66 (L): -2.761 0.250 ----- -2.031 1.800 -0.416 RESID 67 (H): ----- -0.092 ----- 0.082 -1.403 ----- RESID 68 (S): 1.471 -0.210 -0.465 0.243 -0.834 -0.601 RESID 69 (I): 4.003 0.470 -0.129 -0.803 0.346 0.059 RESID 70 (S): 6.028 -0.019 -0.505 -1.308 0.392 0.602 RESID 71 (I): -2.946 -0.306 -1.361 1.544 2.157 -0.192 RESID 72 (K): -0.017 0.148 -1.418 -0.126 0.596 -0.436 RESID 73 (T): -1.087 0.412 0.568 -2.518 -0.334 -0.095 RESID 74 (I): -3.516 -0.149 0.349 0.298 0.644 0.476 RESID 75 (S): -0.602 -0.492 -1.034 2.179 -0.682 -0.335 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 72 Average Difference: 0.078 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 75 Average Difference: 0.063 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 69 Average Difference: -0.095 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 74 Average Difference: -0.210 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 72 Average Difference: -0.443 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 72 Average Difference: -0.116 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 122.338 1.805 RESID 2 (A): HA 4.434 4.434 4.071 0.363 RESID 2 (A): C 177.129 177.129 175.820 1.309 RESID 2 (A): CA 52.125 52.125 52.592 -0.466 RESID 2 (A): CB 20.239 20.239 17.624 2.615 RESID 2 (A): H 7.998 7.998 8.009 -0.011 RESID 3 (I): N 120.462 120.462 119.024 1.438 RESID 3 (I): HA 4.344 4.344 4.234 0.110 RESID 3 (I): C 173.994 173.994 175.722 -1.728 RESID 3 (I): CA 59.558 59.558 60.404 -0.846 RESID 3 (I): CB 39.826 39.826 40.010 -0.184 RESID 3 (I): H 8.659 8.659 7.669 0.990 RESID 4 (S): N 122.216 122.216 121.285 0.931 RESID 4 (S): HA 4.532 4.532 4.318 0.214 RESID 4 (S): C 174.562 174.562 175.638 -1.076 RESID 4 (S): CA 57.162 57.162 59.096 -1.934 RESID 4 (S): CB 65.966 65.966 64.092 1.874 RESID 4 (S): H 8.376 8.376 8.444 -0.068 RESID 5 (A): N 124.531 124.531 127.792 -3.261 RESID 5 (A): HA 3.525 3.525 3.929 -0.404 RESID 5 (A): C 179.834 179.834 178.719 1.115 RESID 5 (A): CA 55.516 55.516 54.484 1.032 RESID 5 (A): CB 18.050 18.050 18.760 -0.710 RESID 5 (A): H 8.986 8.986 8.660 0.326 RESID 6 (E): N 117.333 117.333 116.044 1.289 RESID 6 (E): HA 3.922 3.922 4.256 -0.334 RESID 6 (E): C 179.125 179.125 178.235 0.890 RESID 6 (E): CA 59.744 59.744 58.456 1.288 RESID 6 (E): CB 29.270 29.270 29.060 0.210 RESID 6 (E): H 8.526 8.526 8.589 -0.063 RESID 7 (E): N 120.933 120.933 119.292 1.641 RESID 7 (E): HA 3.874 3.874 4.218 -0.344 RESID 7 (E): C 178.705 178.705 178.217 0.488 RESID 7 (E): CA 59.016 59.016 57.772 1.244 RESID 7 (E): CB 29.609 29.609 29.898 -0.289 RESID 7 (E): H 7.696 7.696 7.790 -0.094 RESID 8 (L): N 120.345 120.345 119.817 0.528 RESID 8 (L): HA 3.728 3.728 3.965 -0.237 RESID 8 (L): C 177.984 177.984 177.858 0.126 RESID 8 (L): CA 57.938 57.938 58.230 -0.292 RESID 8 (L): CB 41.743 41.743 41.906 -0.163 RESID 8 (L): H 8.092 8.092 7.255 0.837 RESID 9 (E): N 118.656 118.656 115.855 2.801 RESID 9 (E): HA 3.528 3.528 4.065 -0.537 RESID 9 (E): C 177.280 177.280 178.168 -0.888 RESID 9 (E): CA 60.629 60.629 58.883 1.746 RESID 9 (E): CB 29.143 29.143 28.792 0.351 RESID 9 (E): H 8.104 8.104 8.349 -0.245 RESID 10 (K): N 117.661 117.661 119.201 -1.540 RESID 10 (K): HA 3.773 3.773 4.061 -0.288 RESID 10 (K): C 179.895 179.895 178.897 0.998 RESID 10 (K): CA 59.921 59.921 58.735 1.186 RESID 10 (K): CB 32.387 32.387 31.841 0.546 RESID 10 (K): H 7.565 7.565 7.718 -0.153 RESID 11 (I): N 119.359 119.359 117.742 1.617 RESID 11 (I): HA 3.616 3.616 3.850 -0.234 RESID 11 (I): C 179.908 179.908 177.326 2.582 RESID 11 (I): CA 64.980 64.980 63.417 1.563 RESID 11 (I): CB 38.415 38.415 38.368 0.047 RESID 11 (I): H 7.894 7.894 7.256 0.638 RESID 12 (L): N 121.478 121.478 119.080 2.398 RESID 12 (L): HA 3.973 3.973 4.062 -0.089 RESID 12 (L): C 179.346 179.346 178.460 0.886 RESID 12 (L): CA 58.306 58.306 56.448 1.858 RESID 12 (L): CB 42.853 42.853 41.564 1.289 RESID 12 (L): H 8.180 8.180 7.312 0.868 RESID 13 (K): N 119.072 119.072 118.515 0.557 RESID 13 (K): HA 3.791 3.791 4.286 -0.495 RESID 13 (K): C 177.763 177.763 177.312 0.451 RESID 13 (K): CA 57.895 57.895 58.028 -0.133 RESID 13 (K): CB 32.080 32.080 32.190 -0.109 RESID 13 (K): H 8.648 8.648 7.902 0.746 RESID 14 (K): N 116.972 116.972 118.706 -1.734 RESID 14 (K): HA 3.963 3.963 4.024 -0.061 RESID 14 (K): C 178.525 178.525 177.879 0.646 RESID 14 (K): CA 59.180 59.180 58.494 0.686 RESID 14 (K): CB 32.102 32.102 32.300 -0.197 RESID 14 (K): H 7.225 7.225 7.529 -0.304 RESID 15 (S): N 111.938 111.938 111.581 0.357 RESID 15 (S): HA 4.206 4.206 4.350 -0.144 RESID 15 (S): C 172.812 172.812 174.503 -1.691 RESID 15 (S): CA 60.745 60.745 59.129 1.616 RESID 15 (S): CB 64.381 64.381 63.773 0.608 RESID 15 (S): H 6.913 6.913 7.672 -0.759 RESID 16 (F): N 118.448 118.448 120.838 -2.390 RESID 16 (F): HA 4.856 4.856 5.001 -0.145 RESID 16 (F): CA 54.828 54.828 53.724 1.104 RESID 16 (F): CB 37.569 37.569 38.114 -0.545 RESID 16 (F): H 8.222 8.222 7.792 0.430 RESID 17 (P): HA 4.573 4.573 4.364 0.209 RESID 17 (P): C 178.807 178.807 177.326 1.481 RESID 17 (P): CA 65.800 65.800 65.174 0.626 RESID 17 (P): CB 32.018 32.018 31.958 0.060 RESID 18 (S): N 116.179 116.179 114.079 2.100 RESID 18 (S): HA 4.716 4.716 4.381 0.335 RESID 18 (S): C 174.085 174.085 174.427 -0.342 RESID 18 (S): CA 57.161 57.161 58.884 -1.723 RESID 18 (S): CB 63.144 63.144 63.140 0.004 RESID 18 (S): H 9.427 9.427 8.459 0.968 RESID 19 (S): N 116.639 116.639 116.338 0.301 RESID 19 (S): HA 4.750 4.750 4.705 0.045 RESID 19 (S): C 175.392 175.392 174.522 0.870 RESID 19 (S): CA 58.398 58.398 59.667 -1.269 RESID 19 (S): CB 66.246 66.246 64.206 2.040 RESID 19 (S): H 7.303 7.303 7.660 -0.357 RESID 20 (V): N 119.200 119.200 126.275 -7.075 RESID 20 (V): HA 4.151 4.151 4.174 -0.023 RESID 20 (V): C 175.866 175.866 174.776 1.090 RESID 20 (V): CA 62.633 62.633 61.787 0.846 RESID 20 (V): CB 33.213 33.213 31.813 1.400 RESID 20 (V): H 8.354 8.354 8.447 -0.093 RESID 21 (I): N 128.342 128.342 129.509 -1.167 RESID 21 (I): HA 4.685 4.685 4.260 0.425 RESID 21 (I): C 174.757 174.757 175.411 -0.654 RESID 21 (I): CA 60.521 60.521 61.280 -0.759 RESID 21 (I): CB 41.455 41.455 37.698 3.757 RESID 21 (I): H 8.668 8.668 8.265 0.403 RESID 22 (K): N 128.866 128.866 128.868 -0.002 RESID 22 (K): HA 4.543 4.543 4.694 -0.151 RESID 22 (K): C 174.900 174.900 174.870 0.030 RESID 22 (K): CA 55.561 55.561 54.571 0.990 RESID 22 (K): CB 35.490 35.490 36.246 -0.756 RESID 22 (K): H 9.004 9.004 8.077 0.927 RESID 23 (I): N 127.570 127.570 124.276 3.294 RESID 23 (I): HA 4.817 4.817 4.957 -0.140 RESID 23 (I): C 175.206 175.206 176.544 -1.338 RESID 23 (I): CA 60.258 60.258 60.509 -0.251 RESID 23 (I): CB 40.379 40.379 39.607 0.772 RESID 23 (I): H 8.869 8.869 8.430 0.439 RESID 24 (T): N 122.480 122.480 122.455 0.025 RESID 24 (T): HA 4.532 4.532 4.606 -0.074 RESID 24 (T): C 173.003 173.003 172.609 0.394 RESID 24 (T): CA 61.182 61.182 61.192 -0.010 RESID 24 (T): CB 71.402 71.402 72.134 -0.732 RESID 24 (T): H 8.856 8.856 8.453 0.403 RESID 25 (D): N 126.508 126.508 125.119 1.389 RESID 25 (D): HA 4.697 4.697 4.840 -0.143 RESID 25 (D): C 176.417 176.417 176.519 -0.102 RESID 25 (D): CA 53.225 53.225 53.801 -0.576 RESID 25 (D): CB 40.744 40.744 40.857 -0.113 RESID 25 (D): H 8.984 8.984 8.630 0.354 RESID 26 (L): N 125.128 125.128 124.649 0.479 RESID 26 (L): HA 4.090 4.090 4.728 -0.638 RESID 26 (L): C 177.615 177.615 176.201 1.414 RESID 26 (L): CA 56.409 56.409 54.836 1.573 RESID 26 (L): CB 42.808 42.808 41.980 0.828 RESID 26 (L): H 8.493 8.493 8.630 -0.137 RESID 27 (V): N 116.931 116.931 114.539 2.392 RESID 27 (V): HA 4.012 4.012 4.612 -0.600 RESID 27 (V): C 176.064 176.064 175.636 0.428 RESID 27 (V): CA 62.772 62.772 60.091 2.681 RESID 27 (V): CB 34.397 34.397 34.568 -0.171 RESID 27 (V): H 8.111 8.111 7.593 0.518 RESID 28 (G): N 111.338 111.338 109.980 1.358 RESID 28 (G): C 174.054 174.054 173.688 0.366 RESID 28 (G): CA 45.634 45.634 45.078 0.556 RESID 28 (G): H 8.947 8.947 8.515 0.432 RESID 29 (D): N 119.343 119.343 120.418 -1.075 RESID 29 (D): C 175.806 175.806 175.522 0.284 RESID 29 (D): CA 52.520 52.520 54.935 -2.415 RESID 29 (D): CB 41.120 41.120 40.084 1.036 RESID 29 (D): H 7.802 7.802 7.822 -0.020 RESID 30 (Q): N 116.835 116.835 120.162 -3.327 RESID 30 (Q): HA 3.581 3.581 4.298 -0.717 RESID 30 (Q): C 174.351 174.351 175.355 -1.004 RESID 30 (Q): CA 57.299 57.299 55.246 2.053 RESID 30 (Q): CB 27.350 27.350 28.816 -1.466 RESID 30 (Q): H 9.284 9.284 8.310 0.974 RESID 31 (D): N 114.773 114.773 117.935 -3.162 RESID 31 (D): HA 4.757 4.757 4.294 0.463 RESID 31 (D): C 174.994 174.994 174.217 0.777 RESID 31 (D): CA 53.587 53.587 55.639 -2.052 RESID 31 (D): CB 42.674 42.674 39.020 3.654 RESID 31 (D): H 7.762 7.762 7.856 -0.094 RESID 32 (H): N 116.715 116.715 116.047 0.668 RESID 32 (H): HA 4.819 4.819 4.670 0.149 RESID 32 (H): CA 55.006 55.006 54.891 0.115 RESID 32 (H): CB 30.246 30.246 32.559 -2.313 RESID 32 (H): H 7.364 7.364 7.767 -0.403 RESID 33 (Y): N 118.888 118.888 117.310 1.578 RESID 33 (Y): HA 5.281 5.281 4.654 0.627 RESID 33 (Y): C 175.344 175.344 173.855 1.489 RESID 33 (Y): CA 57.486 57.486 57.699 -0.213 RESID 33 (Y): CB 42.046 42.046 42.166 -0.120 RESID 33 (Y): H 7.979 7.979 8.008 -0.029 RESID 34 (A): N 124.471 124.471 124.163 0.308 RESID 34 (A): HA 4.979 4.979 4.812 0.167 RESID 34 (A): C 175.399 175.399 175.199 0.200 RESID 34 (A): CA 51.063 51.063 50.498 0.565 RESID 34 (A): CB 20.421 20.421 20.635 -0.214 RESID 34 (A): H 9.214 9.214 8.767 0.447 RESID 35 (L): N 124.614 124.614 125.130 -0.516 RESID 35 (L): HA 4.959 4.959 4.646 0.313 RESID 35 (L): C 174.694 174.694 175.546 -0.852 RESID 35 (L): CA 53.283 53.283 54.099 -0.816 RESID 35 (L): CB 45.575 45.575 44.539 1.036 RESID 35 (L): H 8.855 8.855 8.793 0.062 RESID 36 (E): N 127.949 127.949 124.284 3.665 RESID 36 (E): HA 5.234 5.234 4.631 0.603 RESID 36 (E): C 174.441 174.441 174.708 -0.267 RESID 36 (E): CA 54.797 54.797 55.270 -0.473 RESID 36 (E): CB 31.608 31.608 31.439 0.169 RESID 36 (E): H 9.085 9.085 8.340 0.745 RESID 37 (I): N 123.414 123.414 126.010 -2.596 RESID 37 (I): HA 5.195 5.195 4.739 0.456 RESID 37 (I): C 172.644 172.644 173.831 -1.187 RESID 37 (I): CA 58.298 58.298 59.630 -1.332 RESID 37 (I): CB 41.651 41.651 40.889 0.762 RESID 37 (I): H 8.709 8.709 7.636 1.073 RESID 38 (S): N 123.499 123.499 122.847 0.652 RESID 38 (S): HA 5.989 5.989 5.371 0.618 RESID 38 (S): C 173.645 173.645 172.871 0.774 RESID 38 (S): CA 55.428 55.428 56.321 -0.893 RESID 38 (S): CB 64.017 64.017 64.603 -0.586 RESID 38 (S): H 8.843 8.843 8.666 0.177 RESID 39 (D): N 122.449 122.449 125.498 -3.049 RESID 39 (D): HA 4.438 4.438 4.819 -0.381 RESID 39 (D): C 175.131 175.131 173.803 1.328 RESID 39 (D): CA 55.009 55.009 54.513 0.496 RESID 39 (D): CB 46.600 46.600 44.803 1.797 RESID 39 (D): H 8.211 8.211 8.326 -0.115 RESID 40 (A): N 129.616 129.616 122.880 6.736 RESID 40 (A): HA 4.369 4.369 4.469 -0.100 RESID 40 (A): C 180.467 180.467 176.920 3.547 RESID 40 (A): CA 53.868 53.868 53.322 0.546 RESID 40 (A): CB 18.372 18.372 18.152 0.220 RESID 40 (A): H 8.730 8.730 8.545 0.185 RESID 41 (Q): N 119.804 119.804 117.279 2.525 RESID 41 (Q): HA 3.970 3.970 4.204 -0.234 RESID 41 (Q): C 176.767 176.767 176.045 0.722 RESID 41 (Q): CA 58.257 58.257 55.579 2.678 RESID 41 (Q): CB 29.807 29.807 29.735 0.072 RESID 41 (Q): H 10.188 10.188 7.911 2.277 RESID 42 (F): N 114.111 114.111 121.035 -6.924 RESID 42 (F): HA 4.559 4.559 4.634 -0.075 RESID 42 (F): C 176.183 176.183 174.800 1.383 RESID 42 (F): CA 55.829 55.829 57.586 -1.757 RESID 42 (F): CB 37.612 37.612 37.501 0.111 RESID 42 (F): H 7.010 7.010 7.495 -0.485 RESID 43 (N): N 118.260 118.260 118.220 0.040 RESID 43 (N): HA 4.292 4.292 4.706 -0.414 RESID 43 (N): C 176.455 176.455 176.301 0.154 RESID 43 (N): CA 55.282 55.282 54.590 0.692 RESID 43 (N): CB 37.930 37.930 39.227 -1.297 RESID 43 (N): H 7.528 7.528 7.567 -0.039 RESID 44 (G): N 111.528 111.528 107.171 4.357 RESID 44 (G): C 173.888 173.888 174.609 -0.721 RESID 44 (G): CA 45.606 45.606 45.132 0.474 RESID 44 (G): H 8.697 8.697 8.216 0.481 RESID 45 (L): N 120.387 120.387 121.034 -0.647 RESID 45 (L): HA 4.749 4.749 4.505 0.244 RESID 45 (L): C 178.175 178.175 176.077 2.098 RESID 45 (L): CA 53.328 53.328 55.058 -1.730 RESID 45 (L): CB 44.992 44.992 43.129 1.863 RESID 45 (L): H 7.565 7.565 7.883 -0.318 RESID 46 (S): N 118.894 118.894 113.984 4.910 RESID 46 (S): HA 4.313 4.313 4.658 -0.345 RESID 46 (S): C 174.896 174.896 175.390 -0.494 RESID 46 (S): CA 57.022 57.022 56.454 0.568 RESID 46 (S): CB 64.252 64.252 65.126 -0.874 RESID 46 (S): H 8.896 8.896 8.159 0.737 RESID 47 (L): N 124.460 124.460 122.637 1.823 RESID 47 (L): HA 3.623 3.623 4.343 -0.720 RESID 47 (L): C 179.220 179.220 179.247 -0.027 RESID 47 (L): CA 59.132 59.132 57.900 1.232 RESID 47 (L): CB 41.689 41.689 40.927 0.762 RESID 47 (L): H 8.720 8.720 8.838 -0.118 RESID 48 (I): N 115.654 115.654 119.717 -4.063 RESID 48 (I): HA 3.630 3.630 3.946 -0.316 RESID 48 (I): C 178.433 178.433 177.374 1.059 RESID 48 (I): CA 64.200 64.200 64.089 0.111 RESID 48 (I): CB 37.899 37.899 36.356 1.543 RESID 48 (I): H 7.920 7.920 8.177 -0.257 RESID 49 (N): N 120.529 120.529 118.134 2.395 RESID 49 (N): HA 4.651 4.651 4.495 0.156 RESID 49 (N): C 178.478 178.478 178.323 0.155 RESID 49 (N): CA 55.696 55.696 56.179 -0.483 RESID 49 (N): CB 37.894 37.894 37.550 0.344 RESID 49 (N): H 7.449 7.449 8.534 -1.085 RESID 50 (Q): N 122.483 122.483 118.555 3.928 RESID 50 (Q): HA 3.859 3.859 4.253 -0.394 RESID 50 (Q): C 177.657 177.657 178.120 -0.463 RESID 50 (Q): CA 59.646 59.646 58.884 0.762 RESID 50 (Q): CB 27.921 27.921 28.933 -1.012 RESID 50 (Q): H 8.664 8.664 8.484 0.180 RESID 51 (H): N 116.297 116.297 119.264 -2.967 RESID 51 (H): HA 3.871 3.871 4.462 -0.591 RESID 51 (H): CA 59.635 59.635 59.208 0.427 RESID 51 (H): CB 30.111 30.111 30.555 -0.444 RESID 51 (H): H 8.206 8.206 7.917 0.289 RESID 52 (K): N 120.443 120.443 119.470 0.973 RESID 52 (K): HA 3.854 3.854 4.265 -0.411 RESID 52 (K): C 178.162 178.162 178.478 -0.316 RESID 52 (K): CA 60.085 60.085 59.104 0.981 RESID 52 (K): CB 32.652 32.652 32.278 0.374 RESID 52 (K): H 8.282 8.282 8.169 0.113 RESID 53 (L): N 117.663 117.663 121.088 -3.425 RESID 53 (L): HA 4.121 4.121 4.146 -0.025 RESID 53 (L): C 180.570 180.570 178.753 1.817 RESID 53 (L): CA 58.188 58.188 58.051 0.137 RESID 53 (L): CB 42.854 42.854 42.225 0.629 RESID 53 (L): H 7.528 7.528 7.791 -0.263 RESID 54 (V): N 118.963 118.963 115.493 3.470 RESID 54 (V): HA 3.650 3.650 4.002 -0.352 RESID 54 (V): C 177.185 177.185 177.700 -0.515 RESID 54 (V): CA 66.678 66.678 66.064 0.614 RESID 54 (V): CB 31.630 31.630 30.738 0.892 RESID 54 (V): H 7.286 7.286 7.673 -0.387 RESID 55 (K): N 119.061 119.061 118.739 0.322 RESID 55 (K): HA 3.585 3.585 4.181 -0.596 RESID 55 (K): C 179.976 179.976 178.990 0.986 RESID 55 (K): CA 60.866 60.866 58.451 2.415 RESID 55 (K): CB 31.743 31.743 32.015 -0.272 RESID 55 (K): H 8.539 8.539 7.548 0.991 RESID 56 (N): N 117.807 117.807 119.131 -1.324 RESID 56 (N): HA 4.348 4.348 4.593 -0.245 RESID 56 (N): C 178.363 178.363 177.497 0.866 RESID 56 (N): CA 55.925 55.925 55.814 0.111 RESID 56 (N): CB 37.643 37.643 38.121 -0.478 RESID 56 (N): H 8.640 8.640 8.161 0.479 RESID 57 (A): N 122.142 122.142 121.768 0.374 RESID 57 (A): HA 4.153 4.153 4.288 -0.135 RESID 57 (A): C 178.976 178.976 178.563 0.413 RESID 57 (A): CA 54.504 54.504 54.545 -0.041 RESID 57 (A): CB 19.003 19.003 18.469 0.534 RESID 57 (A): H 7.436 7.436 8.468 -1.032 RESID 58 (L): N 115.109 115.109 110.366 4.743 RESID 58 (L): HA 4.344 4.344 4.567 -0.223 RESID 58 (L): C 177.792 177.792 177.876 -0.084 RESID 58 (L): CA 53.791 53.791 56.222 -2.431 RESID 58 (L): CB 42.566 42.566 42.258 0.308 RESID 58 (L): H 7.458 7.458 7.375 0.083 RESID 59 (S): N 117.442 117.442 115.789 1.653 RESID 59 (S): HA 3.967 3.967 4.348 -0.381 RESID 59 (S): C 175.721 175.721 175.730 -0.009 RESID 59 (S): CA 62.464 62.464 60.608 1.855 RESID 59 (S): CB 63.058 63.058 63.209 -0.152 RESID 59 (S): H 7.559 7.559 7.435 0.124 RESID 60 (E): N 118.774 118.774 120.784 -2.010 RESID 60 (E): HA 4.149 4.149 4.246 -0.097 RESID 60 (E): C 177.223 177.223 177.881 -0.658 RESID 60 (E): CA 58.231 58.231 58.203 0.028 RESID 60 (E): CB 29.811 29.811 29.986 -0.175 RESID 60 (E): H 8.491 8.491 8.528 -0.037 RESID 61 (I): N 112.097 112.097 118.701 -6.604 RESID 61 (I): HA 4.260 4.260 4.013 0.247 RESID 61 (I): C 177.352 177.352 175.572 1.780 RESID 61 (I): CA 61.434 61.434 61.359 0.075 RESID 61 (I): CB 39.900 39.900 37.646 2.254 RESID 61 (I): H 7.582 7.582 7.600 -0.018 RESID 62 (L): N 124.848 124.848 117.712 7.136 RESID 62 (L): HA 4.193 4.193 4.072 0.121 RESID 62 (L): C 177.476 177.476 176.517 0.959 RESID 62 (L): CA 56.609 56.609 55.388 1.221 RESID 62 (L): CB 41.516 41.516 38.913 2.603 RESID 62 (L): H 8.113 8.113 7.624 0.489 RESID 63 (N): N 117.202 117.202 116.597 0.605 RESID 63 (N): HA 4.251 4.251 4.700 -0.449 RESID 63 (N): C 174.911 174.911 175.020 -0.109 RESID 63 (N): CA 55.685 55.685 53.403 2.282 RESID 63 (N): CB 37.948 37.948 39.859 -1.911 RESID 63 (N): H 8.507 8.507 8.186 0.321 RESID 64 (K): N 118.109 118.109 120.338 -2.229 RESID 64 (K): HA 4.265 4.265 4.526 -0.261 RESID 64 (K): C 175.964 175.964 176.412 -0.448 RESID 64 (K): CA 57.592 57.592 54.868 2.724 RESID 64 (K): CB 33.841 33.841 34.268 -0.427 RESID 64 (K): H 7.691 7.691 7.532 0.159 RESID 65 (K): N 116.060 116.060 122.374 -6.314 RESID 65 (K): HA 4.329 4.329 4.314 0.015 RESID 65 (K): C 174.912 174.912 176.728 -1.816 RESID 65 (K): CA 56.422 56.422 56.779 -0.357 RESID 65 (K): CB 34.292 34.292 32.667 1.625 RESID 65 (K): H 7.805 7.805 8.544 -0.739 RESID 66 (L): N 118.796 118.796 120.578 -1.782 RESID 66 (L): HA 4.483 4.483 4.613 -0.130 RESID 66 (L): CA 54.089 54.089 55.175 -1.086 RESID 66 (L): CB 43.732 43.732 44.182 -0.450 RESID 66 (L): H 7.386 7.386 7.723 -0.337 RESID 67 (H): HA 4.531 4.531 4.885 -0.354 RESID 67 (H): CA 57.560 57.560 55.526 2.034 RESID 67 (H): CB 29.560 29.560 31.717 -2.157 RESID 68 (S): N 113.247 113.247 121.517 -8.270 RESID 68 (S): HA 4.521 4.521 4.770 -0.249 RESID 68 (S): C 172.449 172.449 173.392 -0.943 RESID 68 (S): CA 57.887 57.887 57.593 0.294 RESID 68 (S): CB 63.781 63.781 63.412 0.369 RESID 68 (S): H 7.505 7.505 8.293 -0.788 RESID 69 (I): N 122.511 122.511 117.151 5.360 RESID 69 (I): HA 4.960 4.960 4.201 0.759 RESID 69 (I): C 173.796 173.796 174.755 -0.959 RESID 69 (I): CA 59.254 59.254 59.449 -0.195 RESID 69 (I): CB 41.297 41.297 40.879 0.418 RESID 69 (I): H 8.172 8.172 8.035 0.137 RESID 70 (S): N 122.242 122.242 115.475 6.767 RESID 70 (S): HA 4.683 4.683 4.734 -0.051 RESID 70 (S): C 173.443 173.443 174.170 -0.727 RESID 70 (S): CA 56.687 56.687 58.069 -1.382 RESID 70 (S): CB 64.027 64.027 64.567 -0.540 RESID 70 (S): H 8.428 8.428 8.074 0.354 RESID 71 (I): N 125.615 125.615 127.580 -1.965 RESID 71 (I): HA 4.169 4.169 4.182 -0.013 RESID 71 (I): C 173.769 173.769 174.758 -0.989 RESID 71 (I): CA 61.591 61.591 60.547 1.044 RESID 71 (I): CB 40.978 40.978 39.379 1.599 RESID 71 (I): H 8.615 8.615 8.845 -0.230 RESID 72 (K): N 129.141 129.141 128.524 0.617 RESID 72 (K): HA 4.628 4.628 4.547 0.081 RESID 72 (K): C 174.425 174.425 175.648 -1.223 RESID 72 (K): CA 55.278 55.278 54.891 0.387 RESID 72 (K): CB 35.146 35.146 35.068 0.078 RESID 72 (K): H 8.419 8.419 8.794 -0.375 RESID 73 (T): N 116.054 116.054 115.710 0.344 RESID 73 (T): HA 4.695 4.695 4.257 0.438 RESID 73 (T): C 174.550 174.550 173.711 0.839 RESID 73 (T): CA 58.793 58.793 61.080 -2.287 RESID 73 (T): CB 68.752 68.752 69.323 -0.571 RESID 73 (T): H 8.258 8.258 8.281 -0.023 RESID 74 (I): N 124.787 124.787 127.076 -2.289 RESID 74 (I): HA 4.231 4.231 4.399 -0.168 RESID 74 (I): C 175.033 175.033 174.643 0.390 RESID 74 (I): CA 60.813 60.813 60.767 0.046 RESID 74 (I): CB 40.771 40.771 41.221 -0.450 RESID 74 (I): H 8.655 8.655 8.037 0.618 RESID 75 (S): N 121.778 121.778 121.905 -0.127 RESID 75 (S): HA 4.574 4.574 5.163 -0.589 RESID 75 (S): C 173.153 173.153 173.670 -0.517 RESID 75 (S): CA 58.586 58.586 56.830 1.756 RESID 75 (S): CB 64.245 64.245 65.227 -0.982 RESID 75 (S): H 8.306 8.306 8.617 -0.311 N HA C CA CB H RESID 3 (I): 1.438 0.110 -1.728 -0.846 -0.184 0.990 RESID 4 (S): 0.931 0.214 -1.076 -1.934 1.874 -0.068 RESID 5 (A): -3.261 -0.404 1.115 1.032 -0.710 0.326 RESID 6 (E): 1.289 -0.334 0.890 1.288 0.210 -0.063 RESID 7 (E): 1.641 -0.344 0.488 1.244 -0.289 -0.094 RESID 8 (L): 0.528 -0.237 0.126 -0.292 -0.163 0.837 RESID 9 (E): 2.801 -0.537 -0.888 1.746 0.351 -0.245 RESID 10 (K): -1.540 -0.288 0.998 1.186 0.546 -0.153 RESID 11 (I): 1.617 -0.234 2.582 1.563 0.047 0.638 RESID 12 (L): 2.398 -0.089 0.886 1.858 1.289 0.868 RESID 13 (K): 0.557 -0.495 0.451 -0.133 -0.109 0.746 RESID 14 (K): -1.734 -0.061 0.646 0.686 -0.197 -0.304 RESID 15 (S): 0.357 -0.144 -1.691 1.616 0.608 -0.759 RESID 16 (F): -2.390 -0.145 ----- 1.104 -0.545 0.430 RESID 17 (P): ----- 0.209 1.481 0.626 0.060 ----- RESID 18 (S): 2.100 0.335 -0.342 -1.723 0.004 0.968 RESID 19 (S): 0.301 0.045 0.870 -1.269 2.040 -0.357 RESID 20 (V): -7.075 -0.023 1.090 0.846 1.400 -0.093 RESID 21 (I): -1.167 0.425 -0.654 -0.759 3.757 0.403 RESID 22 (K): -0.002 -0.151 0.030 0.990 -0.756 0.927 RESID 23 (I): 3.294 -0.140 -1.338 -0.251 0.772 0.439 RESID 24 (T): 0.025 -0.074 0.394 -0.010 -0.732 0.403 RESID 25 (D): 1.389 -0.143 -0.102 -0.576 -0.113 0.354 RESID 26 (L): 0.479 -0.638 1.414 1.573 0.828 -0.137 RESID 27 (V): 2.392 -0.600 0.428 2.681 -0.171 0.518 RESID 28 (G): 1.358 ----- 0.366 0.556 ----- 0.432 RESID 29 (D): -1.075 ----- 0.284 -2.415 1.036 -0.020 RESID 30 (Q): -3.327 -0.717 -1.004 2.053 -1.466 0.974 RESID 31 (D): -3.162 0.463 0.777 -2.052 3.654 -0.094 RESID 32 (H): 0.668 0.149 ----- 0.115 -2.313 -0.403 RESID 33 (Y): 1.578 0.627 1.489 -0.213 -0.120 -0.029 RESID 34 (A): 0.308 0.167 0.200 0.565 -0.214 0.447 RESID 35 (L): -0.516 0.313 -0.852 -0.816 1.036 0.062 RESID 36 (E): 3.665 0.603 -0.267 -0.473 0.169 0.745 RESID 37 (I): -2.596 0.456 -1.187 -1.332 0.762 1.073 RESID 38 (S): 0.652 0.618 0.774 -0.893 -0.586 0.177 RESID 39 (D): -3.049 -0.381 1.328 0.496 1.797 -0.115 RESID 40 (A): 6.736 -0.100 3.547 0.546 0.220 0.185 RESID 41 (Q): 2.525 -0.234 0.722 2.678 0.072 2.277 RESID 42 (F): -6.924 -0.075 1.383 -1.757 0.111 -0.485 RESID 43 (N): 0.040 -0.414 0.154 0.692 -1.297 -0.039 RESID 44 (G): 4.357 ----- -0.721 0.474 ----- 0.481 RESID 45 (L): -0.647 0.244 2.098 -1.730 1.863 -0.318 RESID 46 (S): 4.910 -0.345 -0.494 0.568 -0.874 0.737 RESID 47 (L): 1.823 -0.720 -0.027 1.232 0.762 -0.118 RESID 48 (I): -4.063 -0.316 1.059 0.111 1.543 -0.257 RESID 49 (N): 2.395 0.156 0.155 -0.483 0.344 -1.085 RESID 50 (Q): 3.928 -0.394 -0.463 0.762 -1.012 0.180 RESID 51 (H): -2.967 -0.591 ----- 0.427 -0.444 0.289 RESID 52 (K): 0.973 -0.411 -0.316 0.981 0.374 0.113 RESID 53 (L): -3.425 -0.025 1.817 0.137 0.629 -0.263 RESID 54 (V): 3.470 -0.352 -0.515 0.614 0.892 -0.387 RESID 55 (K): 0.322 -0.596 0.986 2.415 -0.272 0.991 RESID 56 (N): -1.324 -0.245 0.866 0.111 -0.478 0.479 RESID 57 (A): 0.374 -0.135 0.413 -0.041 0.534 -1.032 RESID 58 (L): 4.743 -0.223 -0.084 -2.431 0.308 0.083 RESID 59 (S): 1.653 -0.381 -0.009 1.855 -0.152 0.124 RESID 60 (E): -2.010 -0.097 -0.658 0.028 -0.175 -0.037 RESID 61 (I): -6.604 0.247 1.780 0.075 2.254 -0.018 RESID 62 (L): 7.136 0.121 0.959 1.221 2.603 0.489 RESID 63 (N): 0.605 -0.449 -0.109 2.282 -1.911 0.321 RESID 64 (K): -2.229 -0.261 -0.448 2.724 -0.427 0.159 RESID 65 (K): -6.314 0.015 -1.816 -0.357 1.625 -0.739 RESID 66 (L): -1.782 -0.130 ----- -1.086 -0.450 -0.337 RESID 67 (H): ----- -0.354 ----- 2.034 -2.157 ----- RESID 68 (S): -8.270 -0.249 -0.943 0.294 0.369 -0.788 RESID 69 (I): 5.360 0.759 -0.959 -0.195 0.418 0.137 RESID 70 (S): 6.767 -0.051 -0.727 -1.382 -0.540 0.354 RESID 71 (I): -1.965 -0.013 -0.989 1.044 1.599 -0.230 RESID 72 (K): 0.617 0.081 -1.223 0.387 0.078 -0.375 RESID 73 (T): 0.344 0.438 0.839 -2.287 -0.571 -0.023 RESID 74 (I): -2.289 -0.168 0.390 0.046 -0.450 0.618 RESID 75 (S): -0.127 -0.589 -0.517 1.756 -0.982 -0.311 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 72 Average Difference: -0.150 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 75 Average Difference: 0.096 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 69 Average Difference: -0.224 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 74 Average Difference: -0.285 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 72 Average Difference: -0.286 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 72 Average Difference: -0.153 +/- 0.552 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 125.398 -1.255 RESID 2 (A): HA 4.434 4.434 4.382 0.052 RESID 2 (A): C 177.129 177.129 176.368 0.761 RESID 2 (A): CA 52.125 52.125 51.928 0.197 RESID 2 (A): CB 20.239 20.239 19.439 0.800 RESID 2 (A): H 7.998 7.998 8.214 -0.216 RESID 3 (I): N 120.462 120.462 119.817 0.645 RESID 3 (I): HA 4.344 4.344 4.269 0.075 RESID 3 (I): C 173.994 173.994 175.944 -1.950 RESID 3 (I): CA 59.558 59.558 60.868 -1.310 RESID 3 (I): CB 39.826 39.826 40.318 -0.492 RESID 3 (I): H 8.659 8.659 8.033 0.626 RESID 4 (S): N 122.216 122.216 121.168 1.048 RESID 4 (S): HA 4.532 4.532 4.435 0.097 RESID 4 (S): C 174.562 174.562 176.050 -1.488 RESID 4 (S): CA 57.162 57.162 58.534 -1.372 RESID 4 (S): CB 65.966 65.966 64.088 1.877 RESID 4 (S): H 8.376 8.376 8.561 -0.185 RESID 5 (A): N 124.531 124.531 127.884 -3.353 RESID 5 (A): HA 3.525 3.525 4.125 -0.600 RESID 5 (A): C 179.834 179.834 179.253 0.581 RESID 5 (A): CA 55.516 55.516 54.681 0.835 RESID 5 (A): CB 18.050 18.050 18.863 -0.813 RESID 5 (A): H 8.986 8.986 8.855 0.131 RESID 6 (E): N 117.333 117.333 117.611 -0.278 RESID 6 (E): HA 3.922 3.922 4.068 -0.146 RESID 6 (E): C 179.125 179.125 178.227 0.898 RESID 6 (E): CA 59.744 59.744 58.587 1.157 RESID 6 (E): CB 29.270 29.270 28.517 0.753 RESID 6 (E): H 8.526 8.526 8.786 -0.260 RESID 7 (E): N 120.933 120.933 120.123 0.810 RESID 7 (E): HA 3.874 3.874 4.157 -0.283 RESID 7 (E): C 178.705 178.705 177.741 0.964 RESID 7 (E): CA 59.016 59.016 57.741 1.275 RESID 7 (E): CB 29.609 29.609 29.634 -0.025 RESID 7 (E): H 7.696 7.696 7.810 -0.114 RESID 8 (L): N 120.345 120.345 120.063 0.282 RESID 8 (L): HA 3.728 3.728 4.002 -0.274 RESID 8 (L): C 177.984 177.984 177.868 0.116 RESID 8 (L): CA 57.938 57.938 57.564 0.374 RESID 8 (L): CB 41.743 41.743 42.060 -0.318 RESID 8 (L): H 8.092 8.092 7.608 0.484 RESID 9 (E): N 118.656 118.656 117.445 1.211 RESID 9 (E): HA 3.528 3.528 3.976 -0.448 RESID 9 (E): C 177.280 177.280 178.174 -0.894 RESID 9 (E): CA 60.629 60.629 58.889 1.740 RESID 9 (E): CB 29.143 29.143 29.056 0.087 RESID 9 (E): H 8.104 8.104 7.826 0.278 RESID 10 (K): N 117.661 117.661 119.321 -1.660 RESID 10 (K): HA 3.773 3.773 4.039 -0.266 RESID 10 (K): C 179.895 179.895 179.177 0.718 RESID 10 (K): CA 59.921 59.921 58.694 1.227 RESID 10 (K): CB 32.387 32.387 31.711 0.676 RESID 10 (K): H 7.565 7.565 7.770 -0.205 RESID 11 (I): N 119.359 119.359 119.255 0.104 RESID 11 (I): HA 3.616 3.616 3.742 -0.126 RESID 11 (I): C 179.908 179.908 178.024 1.884 RESID 11 (I): CA 64.980 64.980 64.745 0.236 RESID 11 (I): CB 38.415 38.415 37.998 0.417 RESID 11 (I): H 7.894 7.894 7.279 0.615 RESID 12 (L): N 121.478 121.478 120.313 1.165 RESID 12 (L): HA 3.973 3.973 3.845 0.128 RESID 12 (L): C 179.346 179.346 178.665 0.681 RESID 12 (L): CA 58.306 58.306 57.578 0.728 RESID 12 (L): CB 42.853 42.853 41.138 1.715 RESID 12 (L): H 8.180 8.180 7.635 0.545 RESID 13 (K): N 119.072 119.072 118.656 0.416 RESID 13 (K): HA 3.791 3.791 4.149 -0.358 RESID 13 (K): C 177.763 177.763 177.929 -0.166 RESID 13 (K): CA 57.895 57.895 58.495 -0.600 RESID 13 (K): CB 32.080 32.080 32.257 -0.177 RESID 13 (K): H 8.648 8.648 8.148 0.500 RESID 14 (K): N 116.972 116.972 116.196 0.776 RESID 14 (K): HA 3.963 3.963 4.075 -0.112 RESID 14 (K): C 178.525 178.525 177.702 0.823 RESID 14 (K): CA 59.180 59.180 58.011 1.169 RESID 14 (K): CB 32.102 32.102 32.213 -0.111 RESID 14 (K): H 7.225 7.225 7.753 -0.528 RESID 15 (S): N 111.938 111.938 113.883 -1.945 RESID 15 (S): HA 4.206 4.206 4.317 -0.111 RESID 15 (S): C 172.812 172.812 174.734 -1.922 RESID 15 (S): CA 60.745 60.745 58.999 1.746 RESID 15 (S): CB 64.381 64.381 64.871 -0.490 RESID 15 (S): H 6.913 6.913 7.403 -0.490 RESID 16 (F): N 118.448 118.448 121.101 -2.653 RESID 16 (F): HA 4.856 4.856 4.943 -0.087 RESID 16 (F): CA 54.828 54.828 54.164 0.664 RESID 16 (F): CB 37.569 37.569 37.984 -0.415 RESID 16 (F): H 8.222 8.222 7.960 0.262 RESID 17 (P): HA 4.573 4.573 4.339 0.234 RESID 17 (P): C 178.807 178.807 177.828 0.979 RESID 17 (P): CA 65.800 65.800 64.970 0.830 RESID 17 (P): CB 32.018 32.018 32.039 -0.021 RESID 18 (S): N 116.179 116.179 113.050 3.129 RESID 18 (S): HA 4.716 4.716 4.195 0.521 RESID 18 (S): C 174.085 174.085 174.543 -0.458 RESID 18 (S): CA 57.161 57.161 59.416 -2.255 RESID 18 (S): CB 63.144 63.144 63.111 0.033 RESID 18 (S): H 9.427 9.427 8.473 0.954 RESID 19 (S): N 116.639 116.639 114.797 1.842 RESID 19 (S): HA 4.750 4.750 4.537 0.213 RESID 19 (S): C 175.392 175.392 174.406 0.986 RESID 19 (S): CA 58.398 58.398 58.632 -0.234 RESID 19 (S): CB 66.246 66.246 64.326 1.920 RESID 19 (S): H 7.303 7.303 7.317 -0.014 RESID 20 (V): N 119.200 119.200 123.126 -3.926 RESID 20 (V): HA 4.151 4.151 4.257 -0.106 RESID 20 (V): C 175.866 175.866 174.930 0.936 RESID 20 (V): CA 62.633 62.633 61.427 1.206 RESID 20 (V): CB 33.213 33.213 32.049 1.164 RESID 20 (V): H 8.354 8.354 7.899 0.455 RESID 21 (I): N 128.342 128.342 129.584 -1.242 RESID 21 (I): HA 4.685 4.685 4.235 0.450 RESID 21 (I): C 174.757 174.757 175.709 -0.952 RESID 21 (I): CA 60.521 60.521 61.341 -0.820 RESID 21 (I): CB 41.455 41.455 38.577 2.878 RESID 21 (I): H 8.668 8.668 8.457 0.211 RESID 22 (K): N 128.866 128.866 127.647 1.219 RESID 22 (K): HA 4.543 4.543 4.600 -0.057 RESID 22 (K): C 174.900 174.900 174.444 0.456 RESID 22 (K): CA 55.561 55.561 54.967 0.594 RESID 22 (K): CB 35.490 35.490 36.466 -0.976 RESID 22 (K): H 9.004 9.004 8.196 0.808 RESID 23 (I): N 127.570 127.570 123.237 4.333 RESID 23 (I): HA 4.817 4.817 4.465 0.352 RESID 23 (I): C 175.206 175.206 176.006 -0.800 RESID 23 (I): CA 60.258 60.258 60.507 -0.249 RESID 23 (I): CB 40.379 40.379 39.764 0.615 RESID 23 (I): H 8.869 8.869 8.518 0.351 RESID 24 (T): N 122.480 122.480 122.338 0.142 RESID 24 (T): HA 4.532 4.532 4.629 -0.097 RESID 24 (T): C 173.003 173.003 172.981 0.022 RESID 24 (T): CA 61.182 61.182 60.958 0.224 RESID 24 (T): CB 71.402 71.402 70.646 0.756 RESID 24 (T): H 8.856 8.856 8.274 0.582 RESID 25 (D): N 126.508 126.508 125.657 0.851 RESID 25 (D): HA 4.697 4.697 4.651 0.046 RESID 25 (D): C 176.417 176.417 175.531 0.886 RESID 25 (D): CA 53.225 53.225 53.372 -0.147 RESID 25 (D): CB 40.744 40.744 40.777 -0.033 RESID 25 (D): H 8.984 8.984 8.537 0.447 RESID 26 (L): N 125.128 125.128 125.647 -0.519 RESID 26 (L): HA 4.090 4.090 4.157 -0.067 RESID 26 (L): C 177.615 177.615 177.667 -0.052 RESID 26 (L): CA 56.409 56.409 57.069 -0.660 RESID 26 (L): CB 42.808 42.808 42.147 0.661 RESID 26 (L): H 8.493 8.493 8.716 -0.223 RESID 27 (V): N 116.931 116.931 112.570 4.361 RESID 27 (V): HA 4.012 4.012 4.189 -0.177 RESID 27 (V): C 176.064 176.064 177.224 -1.160 RESID 27 (V): CA 62.772 62.772 62.118 0.654 RESID 27 (V): CB 34.397 34.397 32.929 1.468 RESID 27 (V): H 8.111 8.111 7.789 0.322 RESID 28 (G): N 111.338 111.338 109.392 1.946 RESID 28 (G): C 174.054 174.054 175.157 -1.103 RESID 28 (G): CA 45.634 45.634 45.628 0.006 RESID 28 (G): H 8.947 8.947 8.420 0.527 RESID 29 (D): N 119.343 119.343 122.472 -3.129 RESID 29 (D): C 175.806 175.806 176.622 -0.816 RESID 29 (D): CA 52.520 52.520 55.945 -3.425 RESID 29 (D): CB 41.120 41.120 41.074 0.046 RESID 29 (D): H 7.802 7.802 8.379 -0.577 RESID 30 (Q): N 116.835 116.835 118.494 -1.659 RESID 30 (Q): HA 3.581 3.581 4.310 -0.729 RESID 30 (Q): C 174.351 174.351 176.135 -1.784 RESID 30 (Q): CA 57.299 57.299 56.354 0.945 RESID 30 (Q): CB 27.350 27.350 29.511 -2.161 RESID 30 (Q): H 9.284 9.284 8.042 1.242 RESID 31 (D): N 114.773 114.773 123.751 -8.978 RESID 31 (D): HA 4.757 4.757 4.758 -0.001 RESID 31 (D): C 174.994 174.994 175.103 -0.109 RESID 31 (D): CA 53.587 53.587 54.463 -0.876 RESID 31 (D): CB 42.674 42.674 38.279 4.396 RESID 31 (D): H 7.762 7.762 8.693 -0.931 RESID 32 (H): N 116.715 116.715 120.666 -3.951 RESID 32 (H): HA 4.819 4.819 4.850 -0.031 RESID 32 (H): CA 55.006 55.006 55.450 -0.445 RESID 32 (H): CB 30.246 30.246 31.326 -1.080 RESID 32 (H): H 7.364 7.364 8.217 -0.853 RESID 33 (Y): N 118.888 118.888 127.694 -8.806 RESID 33 (Y): HA 5.281 5.281 4.665 0.616 RESID 33 (Y): C 175.344 175.344 173.960 1.384 RESID 33 (Y): CA 57.486 57.486 57.642 -0.156 RESID 33 (Y): CB 42.046 42.046 40.388 1.658 RESID 33 (Y): H 7.979 7.979 8.917 -0.938 RESID 34 (A): N 124.471 124.471 128.075 -3.604 RESID 34 (A): HA 4.979 4.979 4.579 0.400 RESID 34 (A): C 175.399 175.399 175.407 -0.008 RESID 34 (A): CA 51.063 51.063 50.956 0.107 RESID 34 (A): CB 20.421 20.421 19.275 1.146 RESID 34 (A): H 9.214 9.214 8.621 0.593 RESID 35 (L): N 124.614 124.614 128.026 -3.412 RESID 35 (L): HA 4.959 4.959 4.635 0.324 RESID 35 (L): C 174.694 174.694 174.932 -0.238 RESID 35 (L): CA 53.283 53.283 54.423 -1.140 RESID 35 (L): CB 45.575 45.575 43.873 1.702 RESID 35 (L): H 8.855 8.855 8.851 0.004 RESID 36 (E): N 127.949 127.949 126.769 1.180 RESID 36 (E): HA 5.234 5.234 4.957 0.277 RESID 36 (E): C 174.441 174.441 174.809 -0.368 RESID 36 (E): CA 54.797 54.797 54.090 0.707 RESID 36 (E): CB 31.608 31.608 31.075 0.533 RESID 36 (E): H 9.085 9.085 8.668 0.417 RESID 37 (I): N 123.414 123.414 125.206 -1.792 RESID 37 (I): HA 5.195 5.195 4.823 0.372 RESID 37 (I): C 172.644 172.644 173.606 -0.962 RESID 37 (I): CA 58.298 58.298 58.856 -0.558 RESID 37 (I): CB 41.651 41.651 41.900 -0.249 RESID 37 (I): H 8.709 8.709 7.750 0.959 RESID 38 (S): N 123.499 123.499 121.332 2.167 RESID 38 (S): HA 5.989 5.989 5.079 0.910 RESID 38 (S): C 173.645 173.645 173.142 0.503 RESID 38 (S): CA 55.428 55.428 56.218 -0.790 RESID 38 (S): CB 64.017 64.017 65.243 -1.226 RESID 38 (S): H 8.843 8.843 8.327 0.516 RESID 39 (D): N 122.449 122.449 124.850 -2.401 RESID 39 (D): HA 4.438 4.438 4.860 -0.422 RESID 39 (D): C 175.131 175.131 174.567 0.564 RESID 39 (D): CA 55.009 55.009 53.056 1.953 RESID 39 (D): CB 46.600 46.600 43.073 3.527 RESID 39 (D): H 8.211 8.211 7.894 0.317 RESID 40 (A): N 129.616 129.616 120.082 9.534 RESID 40 (A): HA 4.369 4.369 4.752 -0.383 RESID 40 (A): C 180.467 180.467 177.112 3.355 RESID 40 (A): CA 53.868 53.868 53.013 0.855 RESID 40 (A): CB 18.372 18.372 18.996 -0.624 RESID 40 (A): H 8.730 8.730 8.429 0.301 RESID 41 (Q): N 119.804 119.804 117.190 2.614 RESID 41 (Q): HA 3.970 3.970 4.344 -0.374 RESID 41 (Q): C 176.767 176.767 177.255 -0.488 RESID 41 (Q): CA 58.257 58.257 55.734 2.523 RESID 41 (Q): CB 29.807 29.807 29.661 0.146 RESID 41 (Q): H 10.188 10.188 8.031 2.157 RESID 42 (F): N 114.111 114.111 121.309 -7.198 RESID 42 (F): HA 4.559 4.559 4.303 0.256 RESID 42 (F): C 176.183 176.183 176.192 -0.009 RESID 42 (F): CA 55.829 55.829 57.694 -1.865 RESID 42 (F): CB 37.612 37.612 37.356 0.256 RESID 42 (F): H 7.010 7.010 8.252 -1.242 RESID 43 (N): N 118.260 118.260 118.359 -0.099 RESID 43 (N): HA 4.292 4.292 3.841 0.451 RESID 43 (N): C 176.455 176.455 176.571 -0.116 RESID 43 (N): CA 55.282 55.282 55.102 0.180 RESID 43 (N): CB 37.930 37.930 37.907 0.023 RESID 43 (N): H 7.528 7.528 8.255 -0.727 RESID 44 (G): N 111.528 111.528 106.895 4.633 RESID 44 (G): C 173.888 173.888 173.276 0.612 RESID 44 (G): CA 45.606 45.606 45.126 0.480 RESID 44 (G): H 8.697 8.697 7.617 1.080 RESID 45 (L): N 120.387 120.387 118.930 1.457 RESID 45 (L): HA 4.749 4.749 4.771 -0.022 RESID 45 (L): C 178.175 178.175 174.863 3.312 RESID 45 (L): CA 53.328 53.328 53.653 -0.325 RESID 45 (L): CB 44.992 44.992 45.729 -0.737 RESID 45 (L): H 7.565 7.565 7.505 0.060 RESID 46 (S): N 118.894 118.894 114.279 4.615 RESID 46 (S): HA 4.313 4.313 4.722 -0.409 RESID 46 (S): C 174.896 174.896 175.006 -0.110 RESID 46 (S): CA 57.022 57.022 56.443 0.579 RESID 46 (S): CB 64.252 64.252 65.240 -0.989 RESID 46 (S): H 8.896 8.896 8.154 0.742 RESID 47 (L): N 124.460 124.460 122.702 1.758 RESID 47 (L): HA 3.623 3.623 4.457 -0.834 RESID 47 (L): C 179.220 179.220 179.211 0.009 RESID 47 (L): CA 59.132 59.132 57.869 1.263 RESID 47 (L): CB 41.689 41.689 41.348 0.341 RESID 47 (L): H 8.720 8.720 8.869 -0.149 RESID 48 (I): N 115.654 115.654 119.662 -4.008 RESID 48 (I): HA 3.630 3.630 3.886 -0.256 RESID 48 (I): C 178.433 178.433 177.859 0.574 RESID 48 (I): CA 64.200 64.200 64.306 -0.106 RESID 48 (I): CB 37.899 37.899 36.525 1.374 RESID 48 (I): H 7.920 7.920 7.794 0.126 RESID 49 (N): N 120.529 120.529 118.495 2.034 RESID 49 (N): HA 4.651 4.651 4.525 0.126 RESID 49 (N): C 178.478 178.478 178.347 0.131 RESID 49 (N): CA 55.696 55.696 56.359 -0.663 RESID 49 (N): CB 37.894 37.894 37.795 0.099 RESID 49 (N): H 7.449 7.449 8.374 -0.925 RESID 50 (Q): N 122.483 122.483 119.449 3.034 RESID 50 (Q): HA 3.859 3.859 4.190 -0.331 RESID 50 (Q): C 177.657 177.657 178.543 -0.886 RESID 50 (Q): CA 59.646 59.646 59.570 0.076 RESID 50 (Q): CB 27.921 27.921 28.966 -1.045 RESID 50 (Q): H 8.664 8.664 8.830 -0.166 RESID 51 (H): N 116.297 116.297 118.296 -1.999 RESID 51 (H): HA 3.871 3.871 4.534 -0.663 RESID 51 (H): CA 59.635 59.635 59.007 0.628 RESID 51 (H): CB 30.111 30.111 30.306 -0.195 RESID 51 (H): H 8.206 8.206 7.845 0.361 RESID 52 (K): N 120.443 120.443 119.737 0.706 RESID 52 (K): HA 3.854 3.854 4.253 -0.399 RESID 52 (K): C 178.162 178.162 178.723 -0.561 RESID 52 (K): CA 60.085 60.085 58.985 1.100 RESID 52 (K): CB 32.652 32.652 32.906 -0.254 RESID 52 (K): H 8.282 8.282 8.125 0.157 RESID 53 (L): N 117.663 117.663 120.331 -2.668 RESID 53 (L): HA 4.121 4.121 3.999 0.122 RESID 53 (L): C 180.570 180.570 178.609 1.961 RESID 53 (L): CA 58.188 58.188 58.200 -0.012 RESID 53 (L): CB 42.854 42.854 42.147 0.708 RESID 53 (L): H 7.528 7.528 8.464 -0.936 RESID 54 (V): N 118.963 118.963 113.859 5.104 RESID 54 (V): HA 3.650 3.650 3.681 -0.031 RESID 54 (V): C 177.185 177.185 177.289 -0.104 RESID 54 (V): CA 66.678 66.678 66.246 0.433 RESID 54 (V): CB 31.630 31.630 31.433 0.197 RESID 54 (V): H 7.286 7.286 7.689 -0.403 RESID 55 (K): N 119.061 119.061 117.902 1.159 RESID 55 (K): HA 3.585 3.585 4.233 -0.648 RESID 55 (K): C 179.976 179.976 178.375 1.601 RESID 55 (K): CA 60.866 60.866 58.177 2.689 RESID 55 (K): CB 31.743 31.743 31.918 -0.175 RESID 55 (K): H 8.539 8.539 7.755 0.784 RESID 56 (N): N 117.807 117.807 117.737 0.070 RESID 56 (N): HA 4.348 4.348 4.720 -0.372 RESID 56 (N): C 178.363 178.363 177.441 0.922 RESID 56 (N): CA 55.925 55.925 55.538 0.386 RESID 56 (N): CB 37.643 37.643 38.945 -1.302 RESID 56 (N): H 8.640 8.640 8.122 0.518 RESID 57 (A): N 122.142 122.142 122.915 -0.773 RESID 57 (A): HA 4.153 4.153 4.058 0.095 RESID 57 (A): C 178.976 178.976 177.429 1.547 RESID 57 (A): CA 54.504 54.504 54.580 -0.076 RESID 57 (A): CB 19.003 19.003 18.881 0.122 RESID 57 (A): H 7.436 7.436 8.400 -0.964 RESID 58 (L): N 115.109 115.109 109.608 5.501 RESID 58 (L): HA 4.344 4.344 4.644 -0.300 RESID 58 (L): C 177.792 177.792 176.557 1.235 RESID 58 (L): CA 53.791 53.791 54.367 -0.577 RESID 58 (L): CB 42.566 42.566 41.666 0.900 RESID 58 (L): H 7.458 7.458 7.213 0.245 RESID 59 (S): N 117.442 117.442 115.752 1.690 RESID 59 (S): HA 3.967 3.967 4.380 -0.413 RESID 59 (S): C 175.721 175.721 175.712 0.009 RESID 59 (S): CA 62.464 62.464 60.346 2.118 RESID 59 (S): CB 63.058 63.058 63.278 -0.220 RESID 59 (S): H 7.559 7.559 8.123 -0.564 RESID 60 (E): N 118.774 118.774 119.980 -1.206 RESID 60 (E): HA 4.149 4.149 4.283 -0.134 RESID 60 (E): C 177.223 177.223 177.732 -0.509 RESID 60 (E): CA 58.231 58.231 57.941 0.290 RESID 60 (E): CB 29.811 29.811 29.670 0.141 RESID 60 (E): H 8.491 8.491 8.164 0.327 RESID 61 (I): N 112.097 112.097 118.732 -6.635 RESID 61 (I): HA 4.260 4.260 4.022 0.238 RESID 61 (I): C 177.352 177.352 175.516 1.836 RESID 61 (I): CA 61.434 61.434 61.816 -0.382 RESID 61 (I): CB 39.900 39.900 38.554 1.346 RESID 61 (I): H 7.582 7.582 7.774 -0.192 RESID 62 (L): N 124.848 124.848 116.576 8.272 RESID 62 (L): HA 4.193 4.193 4.103 0.090 RESID 62 (L): C 177.476 177.476 177.187 0.289 RESID 62 (L): CA 56.609 56.609 54.951 1.658 RESID 62 (L): CB 41.516 41.516 38.961 2.555 RESID 62 (L): H 8.113 8.113 7.414 0.699 RESID 63 (N): N 117.202 117.202 116.025 1.177 RESID 63 (N): HA 4.251 4.251 4.385 -0.134 RESID 63 (N): C 174.911 174.911 175.964 -1.053 RESID 63 (N): CA 55.685 55.685 55.337 0.348 RESID 63 (N): CB 37.948 37.948 38.568 -0.620 RESID 63 (N): H 8.507 8.507 8.495 0.012 RESID 64 (K): N 118.109 118.109 120.144 -2.035 RESID 64 (K): HA 4.265 4.265 4.298 -0.033 RESID 64 (K): C 175.964 175.964 176.239 -0.275 RESID 64 (K): CA 57.592 57.592 55.806 1.786 RESID 64 (K): CB 33.841 33.841 33.325 0.516 RESID 64 (K): H 7.691 7.691 8.175 -0.484 RESID 65 (K): N 116.060 116.060 121.698 -5.638 RESID 65 (K): HA 4.329 4.329 4.131 0.198 RESID 65 (K): C 174.912 174.912 177.734 -2.822 RESID 65 (K): CA 56.422 56.422 56.822 -0.400 RESID 65 (K): CB 34.292 34.292 32.690 1.602 RESID 65 (K): H 7.805 7.805 8.333 -0.528 RESID 66 (L): N 118.796 118.796 122.418 -3.622 RESID 66 (L): HA 4.483 4.483 4.498 -0.015 RESID 66 (L): CA 54.089 54.089 55.040 -0.951 RESID 66 (L): CB 43.732 43.732 38.994 4.738 RESID 66 (L): H 7.386 7.386 8.494 -1.108 RESID 67 (H): HA 4.531 4.531 4.745 -0.214 RESID 67 (H): CA 57.560 57.560 54.823 2.737 RESID 67 (H): CB 29.560 29.560 31.988 -2.428 RESID 68 (S): N 113.247 113.247 115.510 -2.263 RESID 68 (S): HA 4.521 4.521 4.870 -0.349 RESID 68 (S): C 172.449 172.449 173.296 -0.847 RESID 68 (S): CA 57.887 57.887 57.887 0.000 RESID 68 (S): CB 63.781 63.781 64.288 -0.507 RESID 68 (S): H 7.505 7.505 8.581 -1.076 RESID 69 (I): N 122.511 122.511 119.676 2.835 RESID 69 (I): HA 4.960 4.960 4.645 0.315 RESID 69 (I): C 173.796 173.796 174.457 -0.661 RESID 69 (I): CA 59.254 59.254 59.306 -0.052 RESID 69 (I): CB 41.297 41.297 40.027 1.270 RESID 69 (I): H 8.172 8.172 8.175 -0.003 RESID 70 (S): N 122.242 122.242 115.445 6.797 RESID 70 (S): HA 4.683 4.683 4.738 -0.055 RESID 70 (S): C 173.443 173.443 173.930 -0.487 RESID 70 (S): CA 56.687 56.687 58.083 -1.395 RESID 70 (S): CB 64.027 64.027 64.403 -0.376 RESID 70 (S): H 8.428 8.428 8.325 0.103 RESID 71 (I): N 125.615 125.615 128.628 -3.013 RESID 71 (I): HA 4.169 4.169 4.508 -0.339 RESID 71 (I): C 173.769 173.769 174.874 -1.105 RESID 71 (I): CA 61.591 61.591 60.426 1.165 RESID 71 (I): CB 40.978 40.978 38.942 2.036 RESID 71 (I): H 8.615 8.615 8.311 0.304 RESID 72 (K): N 129.141 129.141 129.115 0.026 RESID 72 (K): HA 4.628 4.628 4.548 0.080 RESID 72 (K): C 174.425 174.425 175.733 -1.308 RESID 72 (K): CA 55.278 55.278 55.274 0.004 RESID 72 (K): CB 35.146 35.146 34.689 0.457 RESID 72 (K): H 8.419 8.419 9.049 -0.630 RESID 73 (T): N 116.054 116.054 117.134 -1.080 RESID 73 (T): HA 4.695 4.695 4.351 0.344 RESID 73 (T): C 174.550 174.550 174.021 0.529 RESID 73 (T): CA 58.793 58.793 61.586 -2.793 RESID 73 (T): CB 68.752 68.752 69.342 -0.590 RESID 73 (T): H 8.258 8.258 8.375 -0.117 RESID 74 (I): N 124.787 124.787 126.293 -1.506 RESID 74 (I): HA 4.231 4.231 4.410 -0.179 RESID 74 (I): C 175.033 175.033 174.102 0.931 RESID 74 (I): CA 60.813 60.813 59.835 0.978 RESID 74 (I): CB 40.771 40.771 42.208 -1.437 RESID 74 (I): H 8.655 8.655 7.800 0.855 RESID 75 (S): N 121.778 121.778 118.838 2.940 RESID 75 (S): HA 4.574 4.574 5.523 -0.949 RESID 75 (S): C 173.153 173.153 173.955 -0.802 RESID 75 (S): CA 58.586 58.586 56.438 2.148 RESID 75 (S): CB 64.245 64.245 65.181 -0.936 RESID 75 (S): H 8.306 8.306 8.379 -0.073 N HA C CA CB H RESID 3 (I): 0.645 0.075 -1.950 -1.310 -0.492 0.626 RESID 4 (S): 1.048 0.097 -1.488 -1.372 1.877 -0.185 RESID 5 (A): -3.353 -0.600 0.581 0.835 -0.813 0.131 RESID 6 (E): -0.278 -0.146 0.898 1.157 0.753 -0.260 RESID 7 (E): 0.810 -0.283 0.964 1.275 -0.025 -0.114 RESID 8 (L): 0.282 -0.274 0.116 0.374 -0.318 0.484 RESID 9 (E): 1.211 -0.448 -0.894 1.740 0.087 0.278 RESID 10 (K): -1.660 -0.266 0.718 1.227 0.676 -0.205 RESID 11 (I): 0.104 -0.126 1.884 0.236 0.417 0.615 RESID 12 (L): 1.165 0.128 0.681 0.728 1.715 0.545 RESID 13 (K): 0.416 -0.358 -0.166 -0.600 -0.177 0.500 RESID 14 (K): 0.776 -0.112 0.823 1.169 -0.111 -0.528 RESID 15 (S): -1.945 -0.111 -1.922 1.746 -0.490 -0.490 RESID 16 (F): -2.653 -0.087 ----- 0.664 -0.415 0.262 RESID 17 (P): ----- 0.234 0.979 0.830 -0.021 ----- RESID 18 (S): 3.129 0.521 -0.458 -2.255 0.033 0.954 RESID 19 (S): 1.842 0.213 0.986 -0.234 1.920 -0.014 RESID 20 (V): -3.926 -0.106 0.936 1.206 1.164 0.455 RESID 21 (I): -1.242 0.450 -0.952 -0.820 2.878 0.211 RESID 22 (K): 1.219 -0.057 0.456 0.594 -0.976 0.808 RESID 23 (I): 4.333 0.352 -0.800 -0.249 0.615 0.351 RESID 24 (T): 0.142 -0.097 0.022 0.224 0.756 0.582 RESID 25 (D): 0.851 0.046 0.886 -0.147 -0.033 0.447 RESID 26 (L): -0.519 -0.067 -0.052 -0.660 0.661 -0.223 RESID 27 (V): 4.361 -0.177 -1.160 0.654 1.468 0.322 RESID 28 (G): 1.946 ----- -1.103 0.006 ----- 0.527 RESID 29 (D): -3.129 ----- -0.816 -3.425 0.046 -0.577 RESID 30 (Q): -1.659 -0.729 -1.784 0.945 -2.161 1.242 RESID 31 (D): -8.978 -0.001 -0.109 -0.876 4.396 -0.931 RESID 32 (H): -3.951 -0.031 ----- -0.445 -1.080 -0.853 RESID 33 (Y): -8.806 0.616 1.384 -0.156 1.658 -0.938 RESID 34 (A): -3.604 0.400 -0.008 0.107 1.146 0.593 RESID 35 (L): -3.412 0.324 -0.238 -1.140 1.702 0.004 RESID 36 (E): 1.180 0.277 -0.368 0.707 0.533 0.417 RESID 37 (I): -1.792 0.372 -0.962 -0.558 -0.249 0.959 RESID 38 (S): 2.167 0.910 0.503 -0.790 -1.226 0.516 RESID 39 (D): -2.401 -0.422 0.564 1.953 3.527 0.317 RESID 40 (A): 9.534 -0.383 3.355 0.855 -0.624 0.301 RESID 41 (Q): 2.614 -0.374 -0.488 2.523 0.146 2.157 RESID 42 (F): -7.198 0.256 -0.009 -1.865 0.256 -1.242 RESID 43 (N): -0.099 0.451 -0.116 0.180 0.023 -0.727 RESID 44 (G): 4.633 ----- 0.612 0.480 ----- 1.080 RESID 45 (L): 1.457 -0.022 3.312 -0.325 -0.737 0.060 RESID 46 (S): 4.615 -0.409 -0.110 0.579 -0.989 0.742 RESID 47 (L): 1.758 -0.834 0.009 1.263 0.341 -0.149 RESID 48 (I): -4.008 -0.256 0.574 -0.106 1.374 0.126 RESID 49 (N): 2.034 0.126 0.131 -0.663 0.099 -0.925 RESID 50 (Q): 3.034 -0.331 -0.886 0.076 -1.045 -0.166 RESID 51 (H): -1.999 -0.663 ----- 0.628 -0.195 0.361 RESID 52 (K): 0.706 -0.399 -0.561 1.100 -0.254 0.157 RESID 53 (L): -2.668 0.122 1.961 -0.012 0.708 -0.936 RESID 54 (V): 5.104 -0.031 -0.104 0.433 0.197 -0.403 RESID 55 (K): 1.159 -0.648 1.601 2.689 -0.175 0.784 RESID 56 (N): 0.070 -0.372 0.922 0.386 -1.302 0.518 RESID 57 (A): -0.773 0.095 1.547 -0.076 0.122 -0.964 RESID 58 (L): 5.501 -0.300 1.235 -0.577 0.900 0.245 RESID 59 (S): 1.690 -0.413 0.009 2.118 -0.220 -0.564 RESID 60 (E): -1.206 -0.134 -0.509 0.290 0.141 0.327 RESID 61 (I): -6.635 0.238 1.836 -0.382 1.346 -0.192 RESID 62 (L): 8.272 0.090 0.289 1.658 2.555 0.699 RESID 63 (N): 1.177 -0.134 -1.053 0.348 -0.620 0.012 RESID 64 (K): -2.035 -0.033 -0.275 1.786 0.516 -0.484 RESID 65 (K): -5.638 0.198 -2.822 -0.400 1.602 -0.528 RESID 66 (L): -3.622 -0.015 ----- -0.951 4.738 -1.108 RESID 67 (H): ----- -0.214 ----- 2.737 -2.428 ----- RESID 68 (S): -2.263 -0.349 -0.847 0.000 -0.507 -1.076 RESID 69 (I): 2.835 0.315 -0.661 -0.052 1.270 -0.003 RESID 70 (S): 6.797 -0.055 -0.487 -1.395 -0.376 0.103 RESID 71 (I): -3.013 -0.339 -1.105 1.165 2.036 0.304 RESID 72 (K): 0.026 0.080 -1.308 0.004 0.457 -0.630 RESID 73 (T): -1.080 0.344 0.529 -2.793 -0.590 -0.117 RESID 74 (I): -1.506 -0.179 0.931 0.978 -1.437 0.855 RESID 75 (S): 2.940 -0.949 -0.802 2.148 -0.936 -0.073 DATA CS_STAT_INFO N RMS: 3.490 ppm Count: 72 Average Difference: 0.066 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 75 Average Difference: 0.059 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 69 Average Difference: -0.081 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 74 Average Difference: -0.248 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 72 Average Difference: -0.370 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 72 Average Difference: -0.072 +/- 0.636 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 126.240 -2.097 RESID 2 (A): HA 4.434 4.434 4.790 -0.356 RESID 2 (A): C 177.129 177.129 176.807 0.322 RESID 2 (A): CA 52.125 52.125 51.680 0.445 RESID 2 (A): CB 20.239 20.239 19.981 0.258 RESID 2 (A): H 7.998 7.998 8.134 -0.136 RESID 3 (I): N 120.462 120.462 119.607 0.855 RESID 3 (I): HA 4.344 4.344 4.240 0.104 RESID 3 (I): C 173.994 173.994 175.867 -1.873 RESID 3 (I): CA 59.558 59.558 60.596 -1.038 RESID 3 (I): CB 39.826 39.826 39.413 0.413 RESID 3 (I): H 8.659 8.659 8.366 0.293 RESID 4 (S): N 122.216 122.216 120.619 1.597 RESID 4 (S): HA 4.532 4.532 4.313 0.219 RESID 4 (S): C 174.562 174.562 175.983 -1.421 RESID 4 (S): CA 57.162 57.162 59.029 -1.867 RESID 4 (S): CB 65.966 65.966 63.992 1.974 RESID 4 (S): H 8.376 8.376 8.522 -0.146 RESID 5 (A): N 124.531 124.531 127.868 -3.337 RESID 5 (A): HA 3.525 3.525 3.828 -0.303 RESID 5 (A): C 179.834 179.834 178.628 1.206 RESID 5 (A): CA 55.516 55.516 54.472 1.044 RESID 5 (A): CB 18.050 18.050 18.739 -0.689 RESID 5 (A): H 8.986 8.986 8.756 0.230 RESID 6 (E): N 117.333 117.333 116.001 1.332 RESID 6 (E): HA 3.922 3.922 4.262 -0.340 RESID 6 (E): C 179.125 179.125 177.912 1.213 RESID 6 (E): CA 59.744 59.744 58.531 1.214 RESID 6 (E): CB 29.270 29.270 29.078 0.192 RESID 6 (E): H 8.526 8.526 8.600 -0.074 RESID 7 (E): N 120.933 120.933 118.937 1.996 RESID 7 (E): HA 3.874 3.874 4.256 -0.382 RESID 7 (E): C 178.705 178.705 178.183 0.522 RESID 7 (E): CA 59.016 59.016 57.563 1.453 RESID 7 (E): CB 29.609 29.609 30.017 -0.408 RESID 7 (E): H 7.696 7.696 7.670 0.026 RESID 8 (L): N 120.345 120.345 120.273 0.072 RESID 8 (L): HA 3.728 3.728 3.955 -0.227 RESID 8 (L): C 177.984 177.984 177.700 0.284 RESID 8 (L): CA 57.938 57.938 58.215 -0.277 RESID 8 (L): CB 41.743 41.743 41.893 -0.150 RESID 8 (L): H 8.092 8.092 7.360 0.732 RESID 9 (E): N 118.656 118.656 115.862 2.794 RESID 9 (E): HA 3.528 3.528 3.955 -0.427 RESID 9 (E): C 177.280 177.280 178.089 -0.809 RESID 9 (E): CA 60.629 60.629 58.941 1.688 RESID 9 (E): CB 29.143 29.143 28.823 0.320 RESID 9 (E): H 8.104 8.104 8.370 -0.266 RESID 10 (K): N 117.661 117.661 118.953 -1.292 RESID 10 (K): HA 3.773 3.773 4.074 -0.301 RESID 10 (K): C 179.895 179.895 178.807 1.088 RESID 10 (K): CA 59.921 59.921 58.771 1.150 RESID 10 (K): CB 32.387 32.387 31.841 0.546 RESID 10 (K): H 7.565 7.565 7.890 -0.325 RESID 11 (I): N 119.359 119.359 118.226 1.133 RESID 11 (I): HA 3.616 3.616 3.825 -0.209 RESID 11 (I): C 179.908 179.908 178.256 1.652 RESID 11 (I): CA 64.980 64.980 64.193 0.787 RESID 11 (I): CB 38.415 38.415 37.986 0.429 RESID 11 (I): H 7.894 7.894 7.223 0.671 RESID 12 (L): N 121.478 121.478 119.895 1.583 RESID 12 (L): HA 3.973 3.973 4.012 -0.039 RESID 12 (L): C 179.346 179.346 178.411 0.935 RESID 12 (L): CA 58.306 58.306 56.898 1.408 RESID 12 (L): CB 42.853 42.853 41.412 1.441 RESID 12 (L): H 8.180 8.180 7.424 0.756 RESID 13 (K): N 119.072 119.072 119.243 -0.171 RESID 13 (K): HA 3.791 3.791 4.313 -0.522 RESID 13 (K): C 177.763 177.763 178.002 -0.239 RESID 13 (K): CA 57.895 57.895 58.234 -0.339 RESID 13 (K): CB 32.080 32.080 32.205 -0.125 RESID 13 (K): H 8.648 8.648 8.211 0.437 RESID 14 (K): N 116.972 116.972 119.180 -2.208 RESID 14 (K): HA 3.963 3.963 4.016 -0.053 RESID 14 (K): C 178.525 178.525 177.875 0.650 RESID 14 (K): CA 59.180 59.180 58.783 0.397 RESID 14 (K): CB 32.102 32.102 32.120 -0.018 RESID 14 (K): H 7.225 7.225 7.444 -0.219 RESID 15 (S): N 111.938 111.938 111.912 0.026 RESID 15 (S): HA 4.206 4.206 4.271 -0.065 RESID 15 (S): C 172.812 172.812 174.274 -1.462 RESID 15 (S): CA 60.745 60.745 58.809 1.935 RESID 15 (S): CB 64.381 64.381 63.804 0.577 RESID 15 (S): H 6.913 6.913 7.697 -0.784 RESID 16 (F): N 118.448 118.448 120.752 -2.304 RESID 16 (F): HA 4.856 4.856 4.991 -0.135 RESID 16 (F): CA 54.828 54.828 53.731 1.097 RESID 16 (F): CB 37.569 37.569 37.696 -0.127 RESID 16 (F): H 8.222 8.222 7.831 0.391 RESID 17 (P): HA 4.573 4.573 4.357 0.216 RESID 17 (P): C 178.807 178.807 177.509 1.298 RESID 17 (P): CA 65.800 65.800 65.172 0.628 RESID 17 (P): CB 32.018 32.018 32.004 0.014 RESID 18 (S): N 116.179 116.179 114.278 1.901 RESID 18 (S): HA 4.716 4.716 4.349 0.367 RESID 18 (S): C 174.085 174.085 174.606 -0.521 RESID 18 (S): CA 57.161 57.161 59.837 -2.676 RESID 18 (S): CB 63.144 63.144 63.177 -0.033 RESID 18 (S): H 9.427 9.427 8.414 1.013 RESID 19 (S): N 116.639 116.639 116.565 0.074 RESID 19 (S): HA 4.750 4.750 4.598 0.152 RESID 19 (S): C 175.392 175.392 174.284 1.108 RESID 19 (S): CA 58.398 58.398 58.708 -0.310 RESID 19 (S): CB 66.246 66.246 64.080 2.166 RESID 19 (S): H 7.303 7.303 7.791 -0.488 RESID 20 (V): N 119.200 119.200 125.013 -5.813 RESID 20 (V): HA 4.151 4.151 4.267 -0.116 RESID 20 (V): C 175.866 175.866 174.944 0.922 RESID 20 (V): CA 62.633 62.633 61.787 0.846 RESID 20 (V): CB 33.213 33.213 32.322 0.891 RESID 20 (V): H 8.354 8.354 8.185 0.169 RESID 21 (I): N 128.342 128.342 129.744 -1.402 RESID 21 (I): HA 4.685 4.685 4.369 0.316 RESID 21 (I): C 174.757 174.757 175.597 -0.840 RESID 21 (I): CA 60.521 60.521 60.894 -0.373 RESID 21 (I): CB 41.455 41.455 38.798 2.657 RESID 21 (I): H 8.668 8.668 8.486 0.182 RESID 22 (K): N 128.866 128.866 127.525 1.341 RESID 22 (K): HA 4.543 4.543 4.646 -0.103 RESID 22 (K): C 174.900 174.900 174.608 0.292 RESID 22 (K): CA 55.561 55.561 55.000 0.561 RESID 22 (K): CB 35.490 35.490 36.403 -0.913 RESID 22 (K): H 9.004 9.004 8.074 0.930 RESID 23 (I): N 127.570 127.570 122.730 4.840 RESID 23 (I): HA 4.817 4.817 5.013 -0.196 RESID 23 (I): C 175.206 175.206 176.038 -0.832 RESID 23 (I): CA 60.258 60.258 59.999 0.259 RESID 23 (I): CB 40.379 40.379 41.378 -0.999 RESID 23 (I): H 8.869 8.869 8.390 0.479 RESID 24 (T): N 122.480 122.480 122.257 0.223 RESID 24 (T): HA 4.532 4.532 4.602 -0.070 RESID 24 (T): C 173.003 173.003 172.920 0.083 RESID 24 (T): CA 61.182 61.182 61.419 -0.237 RESID 24 (T): CB 71.402 71.402 71.766 -0.364 RESID 24 (T): H 8.856 8.856 8.446 0.410 RESID 25 (D): N 126.508 126.508 127.028 -0.520 RESID 25 (D): HA 4.697 4.697 4.866 -0.169 RESID 25 (D): C 176.417 176.417 175.502 0.915 RESID 25 (D): CA 53.225 53.225 54.483 -1.258 RESID 25 (D): CB 40.744 40.744 41.254 -0.510 RESID 25 (D): H 8.984 8.984 8.669 0.315 RESID 26 (L): N 125.128 125.128 124.917 0.211 RESID 26 (L): HA 4.090 4.090 4.589 -0.499 RESID 26 (L): C 177.615 177.615 175.561 2.054 RESID 26 (L): CA 56.409 56.409 54.826 1.583 RESID 26 (L): CB 42.808 42.808 42.849 -0.041 RESID 26 (L): H 8.493 8.493 8.533 -0.040 RESID 27 (V): N 116.931 116.931 120.304 -3.373 RESID 27 (V): HA 4.012 4.012 4.251 -0.239 RESID 27 (V): C 176.064 176.064 176.257 -0.193 RESID 27 (V): CA 62.772 62.772 62.111 0.661 RESID 27 (V): CB 34.397 34.397 33.927 0.470 RESID 27 (V): H 8.111 8.111 7.416 0.695 RESID 28 (G): N 111.338 111.338 113.413 -2.075 RESID 28 (G): C 174.054 174.054 173.723 0.331 RESID 28 (G): CA 45.634 45.634 45.366 0.268 RESID 28 (G): H 8.947 8.947 8.668 0.279 RESID 29 (D): N 119.343 119.343 119.157 0.186 RESID 29 (D): C 175.806 175.806 175.976 -0.170 RESID 29 (D): CA 52.520 52.520 54.482 -1.962 RESID 29 (D): CB 41.120 41.120 41.437 -0.317 RESID 29 (D): H 7.802 7.802 7.996 -0.194 RESID 30 (Q): N 116.835 116.835 119.875 -3.040 RESID 30 (Q): HA 3.581 3.581 4.386 -0.805 RESID 30 (Q): C 174.351 174.351 174.457 -0.106 RESID 30 (Q): CA 57.299 57.299 55.065 2.234 RESID 30 (Q): CB 27.350 27.350 29.938 -2.588 RESID 30 (Q): H 9.284 9.284 8.105 1.179 RESID 31 (D): N 114.773 114.773 123.638 -8.865 RESID 31 (D): HA 4.757 4.757 4.337 0.420 RESID 31 (D): C 174.994 174.994 175.028 -0.034 RESID 31 (D): CA 53.587 53.587 54.623 -1.036 RESID 31 (D): CB 42.674 42.674 39.584 3.090 RESID 31 (D): H 7.762 7.762 8.493 -0.731 RESID 32 (H): N 116.715 116.715 119.503 -2.788 RESID 32 (H): HA 4.819 4.819 4.685 0.134 RESID 32 (H): CA 55.006 55.006 55.179 -0.173 RESID 32 (H): CB 30.246 30.246 32.195 -1.949 RESID 32 (H): H 7.364 7.364 7.622 -0.258 RESID 33 (Y): N 118.888 118.888 116.448 2.440 RESID 33 (Y): HA 5.281 5.281 4.697 0.584 RESID 33 (Y): C 175.344 175.344 174.277 1.067 RESID 33 (Y): CA 57.486 57.486 57.443 0.043 RESID 33 (Y): CB 42.046 42.046 42.665 -0.619 RESID 33 (Y): H 7.979 7.979 8.572 -0.593 RESID 34 (A): N 124.471 124.471 124.979 -0.508 RESID 34 (A): HA 4.979 4.979 4.650 0.329 RESID 34 (A): C 175.399 175.399 175.525 -0.126 RESID 34 (A): CA 51.063 51.063 50.660 0.403 RESID 34 (A): CB 20.421 20.421 19.764 0.657 RESID 34 (A): H 9.214 9.214 8.845 0.369 RESID 35 (L): N 124.614 124.614 126.429 -1.815 RESID 35 (L): HA 4.959 4.959 5.112 -0.153 RESID 35 (L): C 174.694 174.694 175.625 -0.931 RESID 35 (L): CA 53.283 53.283 54.421 -1.138 RESID 35 (L): CB 45.575 45.575 44.447 1.127 RESID 35 (L): H 8.855 8.855 8.869 -0.014 RESID 36 (E): N 127.949 127.949 124.579 3.370 RESID 36 (E): HA 5.234 5.234 4.535 0.699 RESID 36 (E): C 174.441 174.441 174.823 -0.382 RESID 36 (E): CA 54.797 54.797 55.113 -0.316 RESID 36 (E): CB 31.608 31.608 31.550 0.058 RESID 36 (E): H 9.085 9.085 8.570 0.515 RESID 37 (I): N 123.414 123.414 126.999 -3.585 RESID 37 (I): HA 5.195 5.195 4.810 0.385 RESID 37 (I): C 172.644 172.644 173.760 -1.116 RESID 37 (I): CA 58.298 58.298 59.305 -1.007 RESID 37 (I): CB 41.651 41.651 40.959 0.692 RESID 37 (I): H 8.709 8.709 7.883 0.826 RESID 38 (S): N 123.499 123.499 123.726 -0.227 RESID 38 (S): HA 5.989 5.989 5.474 0.515 RESID 38 (S): C 173.645 173.645 172.787 0.858 RESID 38 (S): CA 55.428 55.428 57.072 -1.644 RESID 38 (S): CB 64.017 64.017 65.457 -1.440 RESID 38 (S): H 8.843 8.843 8.128 0.715 RESID 39 (D): N 122.449 122.449 124.002 -1.553 RESID 39 (D): HA 4.438 4.438 4.828 -0.390 RESID 39 (D): C 175.131 175.131 174.008 1.123 RESID 39 (D): CA 55.009 55.009 54.472 0.537 RESID 39 (D): CB 46.600 46.600 44.794 1.806 RESID 39 (D): H 8.211 8.211 8.349 -0.138 RESID 40 (A): N 129.616 129.616 122.880 6.736 RESID 40 (A): HA 4.369 4.369 4.514 -0.145 RESID 40 (A): C 180.467 180.467 177.115 3.352 RESID 40 (A): CA 53.868 53.868 53.078 0.790 RESID 40 (A): CB 18.372 18.372 18.503 -0.131 RESID 40 (A): H 8.730 8.730 8.634 0.096 RESID 41 (Q): N 119.804 119.804 116.901 2.903 RESID 41 (Q): HA 3.970 3.970 4.256 -0.286 RESID 41 (Q): C 176.767 176.767 175.575 1.192 RESID 41 (Q): CA 58.257 58.257 55.825 2.432 RESID 41 (Q): CB 29.807 29.807 29.061 0.746 RESID 41 (Q): H 10.188 10.188 8.115 2.073 RESID 42 (F): N 114.111 114.111 120.099 -5.988 RESID 42 (F): HA 4.559 4.559 4.649 -0.090 RESID 42 (F): C 176.183 176.183 174.708 1.475 RESID 42 (F): CA 55.829 55.829 57.075 -1.246 RESID 42 (F): CB 37.612 37.612 38.722 -1.110 RESID 42 (F): H 7.010 7.010 8.017 -1.007 RESID 43 (N): N 118.260 118.260 119.069 -0.809 RESID 43 (N): HA 4.292 4.292 4.702 -0.410 RESID 43 (N): C 176.455 176.455 176.228 0.227 RESID 43 (N): CA 55.282 55.282 53.782 1.500 RESID 43 (N): CB 37.930 37.930 37.992 -0.062 RESID 43 (N): H 7.528 7.528 7.925 -0.397 RESID 44 (G): N 111.528 111.528 111.455 0.073 RESID 44 (G): C 173.888 173.888 174.106 -0.218 RESID 44 (G): CA 45.606 45.606 45.057 0.549 RESID 44 (G): H 8.697 8.697 8.578 0.119 RESID 45 (L): N 120.387 120.387 119.797 0.590 RESID 45 (L): HA 4.749 4.749 4.717 0.032 RESID 45 (L): C 178.175 178.175 175.707 2.468 RESID 45 (L): CA 53.328 53.328 53.526 -0.199 RESID 45 (L): CB 44.992 44.992 44.199 0.793 RESID 45 (L): H 7.565 7.565 7.617 -0.052 RESID 46 (S): N 118.894 118.894 114.645 4.249 RESID 46 (S): HA 4.313 4.313 4.704 -0.391 RESID 46 (S): C 174.896 174.896 175.663 -0.767 RESID 46 (S): CA 57.022 57.022 56.657 0.365 RESID 46 (S): CB 64.252 64.252 64.617 -0.365 RESID 46 (S): H 8.896 8.896 8.243 0.653 RESID 47 (L): N 124.460 124.460 123.452 1.008 RESID 47 (L): HA 3.623 3.623 4.194 -0.571 RESID 47 (L): C 179.220 179.220 178.289 0.931 RESID 47 (L): CA 59.132 59.132 58.028 1.104 RESID 47 (L): CB 41.689 41.689 41.356 0.333 RESID 47 (L): H 8.720 8.720 8.864 -0.144 RESID 48 (I): N 115.654 115.654 119.566 -3.912 RESID 48 (I): HA 3.630 3.630 3.871 -0.241 RESID 48 (I): C 178.433 178.433 177.847 0.586 RESID 48 (I): CA 64.200 64.200 63.552 0.648 RESID 48 (I): CB 37.899 37.899 36.498 1.401 RESID 48 (I): H 7.920 7.920 7.548 0.372 RESID 49 (N): N 120.529 120.529 118.908 1.621 RESID 49 (N): HA 4.651 4.651 4.502 0.149 RESID 49 (N): C 178.478 178.478 178.205 0.273 RESID 49 (N): CA 55.696 55.696 56.409 -0.713 RESID 49 (N): CB 37.894 37.894 37.696 0.198 RESID 49 (N): H 7.449 7.449 8.233 -0.784 RESID 50 (Q): N 122.483 122.483 119.493 2.990 RESID 50 (Q): HA 3.859 3.859 4.131 -0.272 RESID 50 (Q): C 177.657 177.657 178.535 -0.878 RESID 50 (Q): CA 59.646 59.646 59.511 0.135 RESID 50 (Q): CB 27.921 27.921 28.756 -0.835 RESID 50 (Q): H 8.664 8.664 8.680 -0.016 RESID 51 (H): N 116.297 116.297 118.303 -2.006 RESID 51 (H): HA 3.871 3.871 4.372 -0.501 RESID 51 (H): CA 59.635 59.635 58.922 0.713 RESID 51 (H): CB 30.111 30.111 30.115 -0.004 RESID 51 (H): H 8.206 8.206 7.765 0.441 RESID 52 (K): N 120.443 120.443 120.542 -0.099 RESID 52 (K): HA 3.854 3.854 4.193 -0.339 RESID 52 (K): C 178.162 178.162 178.467 -0.305 RESID 52 (K): CA 60.085 60.085 58.979 1.106 RESID 52 (K): CB 32.652 32.652 32.564 0.088 RESID 52 (K): H 8.282 8.282 8.030 0.252 RESID 53 (L): N 117.663 117.663 119.951 -2.288 RESID 53 (L): HA 4.121 4.121 4.075 0.046 RESID 53 (L): C 180.570 180.570 178.887 1.683 RESID 53 (L): CA 58.188 58.188 58.345 -0.157 RESID 53 (L): CB 42.854 42.854 42.290 0.564 RESID 53 (L): H 7.528 7.528 8.538 -1.010 RESID 54 (V): N 118.963 118.963 114.409 4.554 RESID 54 (V): HA 3.650 3.650 4.035 -0.385 RESID 54 (V): C 177.185 177.185 177.541 -0.356 RESID 54 (V): CA 66.678 66.678 66.703 -0.025 RESID 54 (V): CB 31.630 31.630 31.434 0.196 RESID 54 (V): H 7.286 7.286 7.641 -0.355 RESID 55 (K): N 119.061 119.061 117.838 1.223 RESID 55 (K): HA 3.585 3.585 4.219 -0.634 RESID 55 (K): C 179.976 179.976 178.548 1.428 RESID 55 (K): CA 60.866 60.866 58.459 2.407 RESID 55 (K): CB 31.743 31.743 31.986 -0.243 RESID 55 (K): H 8.539 8.539 7.473 1.066 RESID 56 (N): N 117.807 117.807 118.600 -0.793 RESID 56 (N): HA 4.348 4.348 4.634 -0.286 RESID 56 (N): C 178.363 178.363 177.329 1.034 RESID 56 (N): CA 55.925 55.925 55.523 0.402 RESID 56 (N): CB 37.643 37.643 38.247 -0.604 RESID 56 (N): H 8.640 8.640 8.219 0.421 RESID 57 (A): N 122.142 122.142 121.464 0.678 RESID 57 (A): HA 4.153 4.153 4.303 -0.150 RESID 57 (A): C 178.976 178.976 178.633 0.343 RESID 57 (A): CA 54.504 54.504 54.440 0.064 RESID 57 (A): CB 19.003 19.003 18.657 0.346 RESID 57 (A): H 7.436 7.436 8.501 -1.065 RESID 58 (L): N 115.109 115.109 110.375 4.734 RESID 58 (L): HA 4.344 4.344 4.569 -0.226 RESID 58 (L): C 177.792 177.792 176.927 0.865 RESID 58 (L): CA 53.791 53.791 55.629 -1.838 RESID 58 (L): CB 42.566 42.566 42.084 0.482 RESID 58 (L): H 7.458 7.458 7.408 0.050 RESID 59 (S): N 117.442 117.442 114.726 2.716 RESID 59 (S): HA 3.967 3.967 4.416 -0.449 RESID 59 (S): C 175.721 175.721 175.411 0.310 RESID 59 (S): CA 62.464 62.464 59.907 2.557 RESID 59 (S): CB 63.058 63.058 62.845 0.213 RESID 59 (S): H 7.559 7.559 7.760 -0.201 RESID 60 (E): N 118.774 118.774 119.671 -0.897 RESID 60 (E): HA 4.149 4.149 4.357 -0.208 RESID 60 (E): C 177.223 177.223 177.463 -0.240 RESID 60 (E): CA 58.231 58.231 57.412 0.819 RESID 60 (E): CB 29.811 29.811 29.803 0.008 RESID 60 (E): H 8.491 8.491 8.037 0.454 RESID 61 (I): N 112.097 112.097 117.977 -5.880 RESID 61 (I): HA 4.260 4.260 4.087 0.173 RESID 61 (I): C 177.352 177.352 175.323 2.029 RESID 61 (I): CA 61.434 61.434 61.771 -0.337 RESID 61 (I): CB 39.900 39.900 39.133 0.767 RESID 61 (I): H 7.582 7.582 7.573 0.009 RESID 62 (L): N 124.848 124.848 117.916 6.932 RESID 62 (L): HA 4.193 4.193 3.971 0.222 RESID 62 (L): C 177.476 177.476 177.094 0.382 RESID 62 (L): CA 56.609 56.609 55.026 1.583 RESID 62 (L): CB 41.516 41.516 39.200 2.316 RESID 62 (L): H 8.113 8.113 7.643 0.470 RESID 63 (N): N 117.202 117.202 117.092 0.110 RESID 63 (N): HA 4.251 4.251 4.419 -0.168 RESID 63 (N): C 174.911 174.911 176.040 -1.129 RESID 63 (N): CA 55.685 55.685 55.359 0.326 RESID 63 (N): CB 37.948 37.948 38.860 -0.912 RESID 63 (N): H 8.507 8.507 8.497 0.010 RESID 64 (K): N 118.109 118.109 117.290 0.819 RESID 64 (K): HA 4.265 4.265 4.265 -0.000 RESID 64 (K): C 175.964 175.964 174.408 1.556 RESID 64 (K): CA 57.592 57.592 55.799 1.793 RESID 64 (K): CB 33.841 33.841 33.837 0.004 RESID 64 (K): H 7.691 7.691 7.595 0.096 RESID 65 (K): N 116.060 116.060 118.500 -2.440 RESID 65 (K): HA 4.329 4.329 3.988 0.341 RESID 65 (K): C 174.912 174.912 175.042 -0.130 RESID 65 (K): CA 56.422 56.422 57.347 -0.925 RESID 65 (K): CB 34.292 34.292 31.585 2.707 RESID 65 (K): H 7.805 7.805 8.602 -0.797 RESID 66 (L): N 118.796 118.796 120.166 -1.370 RESID 66 (L): HA 4.483 4.483 4.500 -0.017 RESID 66 (L): CA 54.089 54.089 54.759 -0.670 RESID 66 (L): CB 43.732 43.732 40.521 3.211 RESID 66 (L): H 7.386 7.386 7.975 -0.589 RESID 67 (H): HA 4.531 4.531 4.789 -0.258 RESID 67 (H): CA 57.560 57.560 55.663 1.897 RESID 67 (H): CB 29.560 29.560 31.941 -2.381 RESID 68 (S): N 113.247 113.247 115.056 -1.809 RESID 68 (S): HA 4.521 4.521 4.731 -0.210 RESID 68 (S): C 172.449 172.449 172.781 -0.332 RESID 68 (S): CA 57.887 57.887 58.185 -0.298 RESID 68 (S): CB 63.781 63.781 64.174 -0.393 RESID 68 (S): H 7.505 7.505 8.246 -0.741 RESID 69 (I): N 122.511 122.511 119.100 3.411 RESID 69 (I): HA 4.960 4.960 4.663 0.297 RESID 69 (I): C 173.796 173.796 173.939 -0.143 RESID 69 (I): CA 59.254 59.254 60.332 -1.078 RESID 69 (I): CB 41.297 41.297 41.936 -0.639 RESID 69 (I): H 8.172 8.172 8.039 0.133 RESID 70 (S): N 122.242 122.242 115.795 6.447 RESID 70 (S): HA 4.683 4.683 4.803 -0.120 RESID 70 (S): C 173.443 173.443 173.667 -0.224 RESID 70 (S): CA 56.687 56.687 57.407 -0.720 RESID 70 (S): CB 64.027 64.027 64.188 -0.161 RESID 70 (S): H 8.428 8.428 8.347 0.081 RESID 71 (I): N 125.615 125.615 126.655 -1.040 RESID 71 (I): HA 4.169 4.169 4.079 0.090 RESID 71 (I): C 173.769 173.769 174.013 -0.244 RESID 71 (I): CA 61.591 61.591 60.397 1.194 RESID 71 (I): CB 40.978 40.978 39.829 1.149 RESID 71 (I): H 8.615 8.615 8.519 0.096 RESID 72 (K): N 129.141 129.141 127.705 1.436 RESID 72 (K): HA 4.628 4.628 4.551 0.077 RESID 72 (K): C 174.425 174.425 175.447 -1.022 RESID 72 (K): CA 55.278 55.278 55.029 0.249 RESID 72 (K): CB 35.146 35.146 35.221 -0.075 RESID 72 (K): H 8.419 8.419 8.535 -0.116 RESID 73 (T): N 116.054 116.054 115.899 0.155 RESID 73 (T): HA 4.695 4.695 4.320 0.375 RESID 73 (T): C 174.550 174.550 174.176 0.374 RESID 73 (T): CA 58.793 58.793 61.253 -2.460 RESID 73 (T): CB 68.752 68.752 69.533 -0.781 RESID 73 (T): H 8.258 8.258 8.314 -0.056 RESID 74 (I): N 124.787 124.787 128.043 -3.256 RESID 74 (I): HA 4.231 4.231 4.394 -0.163 RESID 74 (I): C 175.033 175.033 174.452 0.581 RESID 74 (I): CA 60.813 60.813 61.225 -0.412 RESID 74 (I): CB 40.771 40.771 41.636 -0.865 RESID 74 (I): H 8.655 8.655 7.891 0.764 RESID 75 (S): N 121.778 121.778 121.653 0.125 RESID 75 (S): HA 4.574 4.574 5.237 -0.663 RESID 75 (S): C 173.153 173.153 173.940 -0.787 RESID 75 (S): CA 58.586 58.586 57.059 1.526 RESID 75 (S): CB 64.245 64.245 64.695 -0.450 RESID 75 (S): H 8.306 8.306 8.414 -0.108 N HA C CA CB H RESID 3 (I): 0.855 0.104 -1.873 -1.038 0.413 0.293 RESID 4 (S): 1.597 0.219 -1.421 -1.867 1.974 -0.146 RESID 5 (A): -3.337 -0.303 1.206 1.044 -0.689 0.230 RESID 6 (E): 1.332 -0.340 1.213 1.214 0.192 -0.074 RESID 7 (E): 1.996 -0.382 0.522 1.453 -0.408 0.026 RESID 8 (L): 0.072 -0.227 0.284 -0.277 -0.150 0.732 RESID 9 (E): 2.794 -0.427 -0.809 1.688 0.320 -0.266 RESID 10 (K): -1.292 -0.301 1.088 1.150 0.546 -0.325 RESID 11 (I): 1.133 -0.209 1.652 0.787 0.429 0.671 RESID 12 (L): 1.583 -0.039 0.935 1.408 1.441 0.756 RESID 13 (K): -0.171 -0.522 -0.239 -0.339 -0.125 0.437 RESID 14 (K): -2.208 -0.053 0.650 0.397 -0.018 -0.219 RESID 15 (S): 0.026 -0.065 -1.462 1.935 0.577 -0.784 RESID 16 (F): -2.304 -0.135 ----- 1.097 -0.127 0.391 RESID 17 (P): ----- 0.216 1.298 0.628 0.014 ----- RESID 18 (S): 1.901 0.367 -0.521 -2.676 -0.033 1.013 RESID 19 (S): 0.074 0.152 1.108 -0.310 2.166 -0.488 RESID 20 (V): -5.813 -0.116 0.922 0.846 0.891 0.169 RESID 21 (I): -1.402 0.316 -0.840 -0.373 2.657 0.182 RESID 22 (K): 1.341 -0.103 0.292 0.561 -0.913 0.930 RESID 23 (I): 4.840 -0.196 -0.832 0.259 -0.999 0.479 RESID 24 (T): 0.223 -0.070 0.083 -0.237 -0.364 0.410 RESID 25 (D): -0.520 -0.169 0.915 -1.258 -0.510 0.315 RESID 26 (L): 0.211 -0.499 2.054 1.583 -0.041 -0.040 RESID 27 (V): -3.373 -0.239 -0.193 0.661 0.470 0.695 RESID 28 (G): -2.075 ----- 0.331 0.268 ----- 0.279 RESID 29 (D): 0.186 ----- -0.170 -1.962 -0.317 -0.194 RESID 30 (Q): -3.040 -0.805 -0.106 2.234 -2.588 1.179 RESID 31 (D): -8.865 0.420 -0.034 -1.036 3.090 -0.731 RESID 32 (H): -2.788 0.134 ----- -0.173 -1.949 -0.258 RESID 33 (Y): 2.440 0.584 1.067 0.043 -0.619 -0.593 RESID 34 (A): -0.508 0.329 -0.126 0.403 0.657 0.369 RESID 35 (L): -1.815 -0.153 -0.931 -1.138 1.127 -0.014 RESID 36 (E): 3.370 0.699 -0.382 -0.316 0.058 0.515 RESID 37 (I): -3.585 0.385 -1.116 -1.007 0.692 0.826 RESID 38 (S): -0.227 0.515 0.858 -1.644 -1.440 0.715 RESID 39 (D): -1.553 -0.390 1.123 0.537 1.806 -0.138 RESID 40 (A): 6.736 -0.145 3.352 0.790 -0.131 0.096 RESID 41 (Q): 2.903 -0.286 1.192 2.432 0.746 2.073 RESID 42 (F): -5.988 -0.090 1.475 -1.246 -1.110 -1.007 RESID 43 (N): -0.809 -0.410 0.227 1.500 -0.062 -0.397 RESID 44 (G): 0.073 ----- -0.218 0.549 ----- 0.119 RESID 45 (L): 0.590 0.032 2.468 -0.199 0.793 -0.052 RESID 46 (S): 4.249 -0.391 -0.767 0.365 -0.365 0.653 RESID 47 (L): 1.008 -0.571 0.931 1.104 0.333 -0.144 RESID 48 (I): -3.912 -0.241 0.586 0.648 1.401 0.372 RESID 49 (N): 1.621 0.149 0.273 -0.713 0.198 -0.784 RESID 50 (Q): 2.990 -0.272 -0.878 0.135 -0.835 -0.016 RESID 51 (H): -2.006 -0.501 ----- 0.713 -0.004 0.441 RESID 52 (K): -0.099 -0.339 -0.305 1.106 0.088 0.252 RESID 53 (L): -2.288 0.046 1.683 -0.157 0.564 -1.010 RESID 54 (V): 4.554 -0.385 -0.356 -0.025 0.196 -0.355 RESID 55 (K): 1.223 -0.634 1.428 2.407 -0.243 1.066 RESID 56 (N): -0.793 -0.286 1.034 0.402 -0.604 0.421 RESID 57 (A): 0.678 -0.150 0.343 0.064 0.346 -1.065 RESID 58 (L): 4.734 -0.226 0.865 -1.838 0.482 0.050 RESID 59 (S): 2.716 -0.449 0.310 2.557 0.213 -0.201 RESID 60 (E): -0.897 -0.208 -0.240 0.819 0.008 0.454 RESID 61 (I): -5.880 0.173 2.029 -0.337 0.767 0.009 RESID 62 (L): 6.932 0.222 0.382 1.583 2.316 0.470 RESID 63 (N): 0.110 -0.168 -1.129 0.326 -0.912 0.010 RESID 64 (K): 0.819 -0.000 1.556 1.793 0.004 0.096 RESID 65 (K): -2.440 0.341 -0.130 -0.925 2.707 -0.797 RESID 66 (L): -1.370 -0.017 ----- -0.670 3.211 -0.589 RESID 67 (H): ----- -0.258 ----- 1.897 -2.381 ----- RESID 68 (S): -1.809 -0.210 -0.332 -0.298 -0.393 -0.741 RESID 69 (I): 3.411 0.297 -0.143 -1.078 -0.639 0.133 RESID 70 (S): 6.447 -0.120 -0.224 -0.720 -0.161 0.081 RESID 71 (I): -1.040 0.090 -0.244 1.194 1.149 0.096 RESID 72 (K): 1.436 0.077 -1.022 0.249 -0.075 -0.116 RESID 73 (T): 0.155 0.375 0.374 -2.460 -0.781 -0.056 RESID 74 (I): -3.256 -0.163 0.581 -0.412 -0.865 0.764 RESID 75 (S): 0.125 -0.663 -0.787 1.526 -0.450 -0.108 DATA CS_STAT_INFO N RMS: 2.939 ppm Count: 72 Average Difference: 0.001 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 75 Average Difference: 0.094 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 69 Average Difference: -0.307 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 74 Average Difference: -0.244 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 72 Average Difference: -0.194 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 72 Average Difference: -0.103 +/- 0.564 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.143 124.143 124.464 -0.321 RESID 2 (A): HA 4.434 4.434 4.884 -0.450 RESID 2 (A): C 177.129 177.129 176.486 0.643 RESID 2 (A): CA 52.125 52.125 51.635 0.490 RESID 2 (A): CB 20.239 20.239 20.697 -0.458 RESID 2 (A): H 7.998 7.998 8.276 -0.278 RESID 3 (I): N 120.462 120.462 122.210 -1.748 RESID 3 (I): HA 4.344 4.344 4.347 -0.003 RESID 3 (I): C 173.994 173.994 175.614 -1.620 RESID 3 (I): CA 59.558 59.558 60.660 -1.102 RESID 3 (I): CB 39.826 39.826 40.659 -0.833 RESID 3 (I): H 8.659 8.659 8.537 0.122 RESID 4 (S): N 122.216 122.216 121.788 0.428 RESID 4 (S): HA 4.532 4.532 4.376 0.156 RESID 4 (S): C 174.562 174.562 175.569 -1.007 RESID 4 (S): CA 57.162 57.162 58.372 -1.210 RESID 4 (S): CB 65.966 65.966 64.072 1.894 RESID 4 (S): H 8.376 8.376 8.531 -0.155 RESID 5 (A): N 124.531 124.531 128.490 -3.959 RESID 5 (A): HA 3.525 3.525 3.989 -0.464 RESID 5 (A): C 179.834 179.834 178.878 0.956 RESID 5 (A): CA 55.516 55.516 54.595 0.921 RESID 5 (A): CB 18.050 18.050 18.601 -0.551 RESID 5 (A): H 8.986 8.986 8.791 0.195 RESID 6 (E): N 117.333 117.333 116.680 0.653 RESID 6 (E): HA 3.922 3.922 4.139 -0.217 RESID 6 (E): C 179.125 179.125 178.422 0.703 RESID 6 (E): CA 59.744 59.744 58.807 0.937 RESID 6 (E): CB 29.270 29.270 28.722 0.548 RESID 6 (E): H 8.526 8.526 8.891 -0.365 RESID 7 (E): N 120.933 120.933 119.550 1.383 RESID 7 (E): HA 3.874 3.874 4.094 -0.220 RESID 7 (E): C 178.705 178.705 178.542 0.163 RESID 7 (E): CA 59.016 59.016 58.597 0.419 RESID 7 (E): CB 29.609 29.609 29.606 0.003 RESID 7 (E): H 7.696 7.696 7.965 -0.269 RESID 8 (L): N 120.345 120.345 120.868 -0.523 RESID 8 (L): HA 3.728 3.728 4.065 -0.337 RESID 8 (L): C 177.984 177.984 177.964 0.020 RESID 8 (L): CA 57.938 57.938 57.715 0.223 RESID 8 (L): CB 41.743 41.743 41.898 -0.155 RESID 8 (L): H 8.092 8.092 7.603 0.489 RESID 9 (E): N 118.656 118.656 118.341 0.315 RESID 9 (E): HA 3.528 3.528 3.895 -0.367 RESID 9 (E): C 177.280 177.280 178.938 -1.658 RESID 9 (E): CA 60.629 60.629 59.218 1.411 RESID 9 (E): CB 29.143 29.143 28.854 0.289 RESID 9 (E): H 8.104 8.104 7.820 0.284 RESID 10 (K): N 117.661 117.661 118.593 -0.932 RESID 10 (K): HA 3.773 3.773 4.103 -0.330 RESID 10 (K): C 179.895 179.895 179.383 0.512 RESID 10 (K): CA 59.921 59.921 58.211 1.710 RESID 10 (K): CB 32.387 32.387 31.950 0.438 RESID 10 (K): H 7.565 7.565 7.693 -0.128 RESID 11 (I): N 119.359 119.359 120.109 -0.750 RESID 11 (I): HA 3.616 3.616 3.733 -0.117 RESID 11 (I): C 179.908 179.908 177.930 1.978 RESID 11 (I): CA 64.980 64.980 64.974 0.006 RESID 11 (I): CB 38.415 38.415 37.969 0.446 RESID 11 (I): H 7.894 7.894 7.465 0.429 RESID 12 (L): N 121.478 121.478 120.409 1.069 RESID 12 (L): HA 3.973 3.973 3.887 0.086 RESID 12 (L): C 179.346 179.346 178.537 0.809 RESID 12 (L): CA 58.306 58.306 57.340 0.966 RESID 12 (L): CB 42.853 42.853 41.381 1.472 RESID 12 (L): H 8.180 8.180 7.561 0.619 RESID 13 (K): N 119.072 119.072 118.319 0.753 RESID 13 (K): HA 3.791 3.791 4.097 -0.306 RESID 13 (K): C 177.763 177.763 177.820 -0.057 RESID 13 (K): CA 57.895 57.895 58.785 -0.890 RESID 13 (K): CB 32.080 32.080 32.168 -0.088 RESID 13 (K): H 8.648 8.648 7.740 0.908 RESID 14 (K): N 116.972 116.972 116.409 0.563 RESID 14 (K): HA 3.963 3.963 4.061 -0.098 RESID 14 (K): C 178.525 178.525 177.411 1.114 RESID 14 (K): CA 59.180 59.180 58.375 0.805 RESID 14 (K): CB 32.102 32.102 32.260 -0.158 RESID 14 (K): H 7.225 7.225 7.685 -0.460 RESID 15 (S): N 111.938 111.938 113.847 -1.909 RESID 15 (S): HA 4.206 4.206 4.346 -0.140 RESID 15 (S): C 172.812 172.812 174.887 -2.075 RESID 15 (S): CA 60.745 60.745 58.843 1.902 RESID 15 (S): CB 64.381 64.381 64.340 0.041 RESID 15 (S): H 6.913 6.913 7.749 -0.836 RESID 16 (F): N 118.448 118.448 121.115 -2.667 RESID 16 (F): HA 4.856 4.856 5.256 -0.400 RESID 16 (F): CA 54.828 54.828 53.778 1.050 RESID 16 (F): CB 37.569 37.569 38.232 -0.663 RESID 16 (F): H 8.222 8.222 8.013 0.209 RESID 17 (P): HA 4.573 4.573 4.351 0.222 RESID 17 (P): C 178.807 178.807 176.988 1.819 RESID 17 (P): CA 65.800 65.800 64.904 0.895 RESID 17 (P): CB 32.018 32.018 32.137 -0.119 RESID 18 (S): N 116.179 116.179 112.422 3.757 RESID 18 (S): HA 4.716 4.716 4.396 0.320 RESID 18 (S): C 174.085 174.085 174.664 -0.579 RESID 18 (S): CA 57.161 57.161 58.434 -1.273 RESID 18 (S): CB 63.144 63.144 63.231 -0.087 RESID 18 (S): H 9.427 9.427 8.363 1.064 RESID 19 (S): N 116.639 116.639 116.674 -0.035 RESID 19 (S): HA 4.750 4.750 4.638 0.112 RESID 19 (S): C 175.392 175.392 174.282 1.110 RESID 19 (S): CA 58.398 58.398 60.045 -1.647 RESID 19 (S): CB 66.246 66.246 63.972 2.274 RESID 19 (S): H 7.303 7.303 7.871 -0.568 RESID 20 (V): N 119.200 119.200 123.915 -4.715 RESID 20 (V): HA 4.151 4.151 4.206 -0.055 RESID 20 (V): C 175.866 175.866 174.856 1.010 RESID 20 (V): CA 62.633 62.633 61.334 1.299 RESID 20 (V): CB 33.213 33.213 31.337 1.875 RESID 20 (V): H 8.354 8.354 8.049 0.305 RESID 21 (I): N 128.342 128.342 128.974 -0.632 RESID 21 (I): HA 4.685 4.685 4.262 0.423 RESID 21 (I): C 174.757 174.757 175.742 -0.985 RESID 21 (I): CA 60.521 60.521 61.292 -0.771 RESID 21 (I): CB 41.455 41.455 38.184 3.271 RESID 21 (I): H 8.668 8.668 8.264 0.404 RESID 22 (K): N 128.866 128.866 128.770 0.096 RESID 22 (K): HA 4.543 4.543 4.668 -0.125 RESID 22 (K): C 174.900 174.900 175.020 -0.120 RESID 22 (K): CA 55.561 55.561 54.925 0.636 RESID 22 (K): CB 35.490 35.490 35.972 -0.482 RESID 22 (K): H 9.004 9.004 7.910 1.094 RESID 23 (I): N 127.570 127.570 126.479 1.091 RESID 23 (I): HA 4.817 4.817 4.268 0.549 RESID 23 (I): C 175.206 175.206 176.235 -1.029 RESID 23 (I): CA 60.258 60.258 61.254 -0.996 RESID 23 (I): CB 40.379 40.379 38.420 1.959 RESID 23 (I): H 8.869 8.869 8.616 0.253 RESID 24 (T): N 122.480 122.480 124.947 -2.467 RESID 24 (T): HA 4.532 4.532 4.624 -0.092 RESID 24 (T): C 173.003 173.003 172.964 0.039 RESID 24 (T): CA 61.182 61.182 61.083 0.099 RESID 24 (T): CB 71.402 71.402 71.587 -0.185 RESID 24 (T): H 8.856 8.856 8.245 0.611 RESID 25 (D): N 126.508 126.508 125.281 1.227 RESID 25 (D): HA 4.697 4.697 4.756 -0.059 RESID 25 (D): C 176.417 176.417 175.462 0.955 RESID 25 (D): CA 53.225 53.225 54.452 -1.227 RESID 25 (D): CB 40.744 40.744 41.449 -0.705 RESID 25 (D): H 8.984 8.984 8.650 0.334 RESID 26 (L): N 125.128 125.128 124.349 0.779 RESID 26 (L): HA 4.090 4.090 4.404 -0.314 RESID 26 (L): C 177.615 177.615 177.392 0.223 RESID 26 (L): CA 56.409 56.409 56.032 0.377 RESID 26 (L): CB 42.808 42.808 43.002 -0.194 RESID 26 (L): H 8.493 8.493 8.792 -0.299 RESID 27 (V): N 116.931 116.931 118.015 -1.084 RESID 27 (V): HA 4.012 4.012 4.127 -0.115 RESID 27 (V): C 176.064 176.064 176.560 -0.496 RESID 27 (V): CA 62.772 62.772 63.014 -0.242 RESID 27 (V): CB 34.397 34.397 32.378 2.019 RESID 27 (V): H 8.111 8.111 7.949 0.162 RESID 28 (G): N 111.338 111.338 107.536 3.802 RESID 28 (G): C 174.054 174.054 174.627 -0.573 RESID 28 (G): CA 45.634 45.634 44.964 0.670 RESID 28 (G): H 8.947 8.947 8.074 0.873 RESID 29 (D): N 119.343 119.343 121.056 -1.713 RESID 29 (D): C 175.806 175.806 176.526 -0.720 RESID 29 (D): CA 52.520 52.520 54.270 -1.750 RESID 29 (D): CB 41.120 41.120 41.299 -0.179 RESID 29 (D): H 7.802 7.802 8.270 -0.468 RESID 30 (Q): N 116.835 116.835 120.917 -4.082 RESID 30 (Q): HA 3.581 3.581 4.236 -0.655 RESID 30 (Q): C 174.351 174.351 176.044 -1.693 RESID 30 (Q): CA 57.299 57.299 56.353 0.945 RESID 30 (Q): CB 27.350 27.350 29.440 -2.090 RESID 30 (Q): H 9.284 9.284 7.852 1.432 RESID 31 (D): N 114.773 114.773 124.025 -9.252 RESID 31 (D): HA 4.757 4.757 4.548 0.209 RESID 31 (D): C 174.994 174.994 175.323 -0.329 RESID 31 (D): CA 53.587 53.587 54.371 -0.784 RESID 31 (D): CB 42.674 42.674 39.072 3.603 RESID 31 (D): H 7.762 7.762 8.595 -0.833 RESID 32 (H): N 116.715 116.715 120.342 -3.627 RESID 32 (H): HA 4.819 4.819 4.576 0.243 RESID 32 (H): CA 55.006 55.006 54.894 0.112 RESID 32 (H): CB 30.246 30.246 32.065 -1.819 RESID 32 (H): H 7.364 7.364 7.939 -0.575 RESID 33 (Y): N 118.888 118.888 118.696 0.192 RESID 33 (Y): HA 5.281 5.281 4.457 0.824 RESID 33 (Y): C 175.344 175.344 173.774 1.570 RESID 33 (Y): CA 57.486 57.486 57.873 -0.387 RESID 33 (Y): CB 42.046 42.046 41.049 0.997 RESID 33 (Y): H 7.979 7.979 8.058 -0.079 RESID 34 (A): N 124.471 124.471 127.082 -2.611 RESID 34 (A): HA 4.979 4.979 4.444 0.535 RESID 34 (A): C 175.399 175.399 175.262 0.137 RESID 34 (A): CA 51.063 51.063 50.855 0.208 RESID 34 (A): CB 20.421 20.421 19.469 0.952 RESID 34 (A): H 9.214 9.214 8.911 0.303 RESID 35 (L): N 124.614 124.614 128.263 -3.649 RESID 35 (L): HA 4.959 4.959 4.547 0.412 RESID 35 (L): C 174.694 174.694 174.946 -0.252 RESID 35 (L): CA 53.283 53.283 54.266 -0.983 RESID 35 (L): CB 45.575 45.575 43.362 2.213 RESID 35 (L): H 8.855 8.855 8.096 0.759 RESID 36 (E): N 127.949 127.949 126.303 1.646 RESID 36 (E): HA 5.234 5.234 4.577 0.657 RESID 36 (E): C 174.441 174.441 174.658 -0.217 RESID 36 (E): CA 54.797 54.797 54.047 0.750 RESID 36 (E): CB 31.608 31.608 31.065 0.543 RESID 36 (E): H 9.085 9.085 8.117 0.968 RESID 37 (I): N 123.414 123.414 125.063 -1.649 RESID 37 (I): HA 5.195 5.195 4.544 0.651 RESID 37 (I): C 172.644 172.644 174.233 -1.589 RESID 37 (I): CA 58.298 58.298 60.038 -1.740 RESID 37 (I): CB 41.651 41.651 40.947 0.704 RESID 37 (I): H 8.709 8.709 7.671 1.038 RESID 38 (S): N 123.499 123.499 121.802 1.697 RESID 38 (S): HA 5.989 5.989 5.198 0.791 RESID 38 (S): C 173.645 173.645 172.876 0.769 RESID 38 (S): CA 55.428 55.428 57.000 -1.572 RESID 38 (S): CB 64.017 64.017 64.162 -0.145 RESID 38 (S): H 8.843 8.843 8.605 0.238 RESID 39 (D): N 122.449 122.449 126.638 -4.189 RESID 39 (D): HA 4.438 4.438 4.834 -0.396 RESID 39 (D): C 175.131 175.131 173.621 1.510 RESID 39 (D): CA 55.009 55.009 54.761 0.248 RESID 39 (D): CB 46.600 46.600 44.191 2.409 RESID 39 (D): H 8.211 8.211 8.379 -0.168 RESID 40 (A): N 129.616 129.616 121.436 8.180 RESID 40 (A): HA 4.369 4.369 4.849 -0.480 RESID 40 (A): C 180.467 180.467 177.887 2.580 RESID 40 (A): CA 53.868 53.868 51.642 2.225 RESID 40 (A): CB 18.372 18.372 19.232 -0.860 RESID 40 (A): H 8.730 8.730 8.669 0.061 RESID 41 (Q): N 119.804 119.804 118.576 1.228 RESID 41 (Q): HA 3.970 3.970 4.203 -0.233 RESID 41 (Q): C 176.767 176.767 176.111 0.656 RESID 41 (Q): CA 58.257 58.257 57.678 0.579 RESID 41 (Q): CB 29.807 29.807 28.978 0.829 RESID 41 (Q): H 10.188 10.188 8.451 1.737 RESID 42 (F): N 114.111 114.111 113.857 0.254 RESID 42 (F): HA 4.559 4.559 4.875 -0.316 RESID 42 (F): C 176.183 176.183 175.098 1.085 RESID 42 (F): CA 55.829 55.829 54.677 1.152 RESID 42 (F): CB 37.612 37.612 38.194 -0.582 RESID 42 (F): H 7.010 7.010 7.922 -0.912 RESID 43 (N): N 118.260 118.260 121.991 -3.731 RESID 43 (N): HA 4.292 4.292 4.022 0.270 RESID 43 (N): C 176.455 176.455 176.415 0.040 RESID 43 (N): CA 55.282 55.282 55.440 -0.158 RESID 43 (N): CB 37.930 37.930 38.446 -0.516 RESID 43 (N): H 7.528 7.528 7.690 -0.162 RESID 44 (G): N 111.528 111.528 107.914 3.614 RESID 44 (G): C 173.888 173.888 173.221 0.667 RESID 44 (G): CA 45.606 45.606 44.820 0.786 RESID 44 (G): H 8.697 8.697 8.242 0.455 RESID 45 (L): N 120.387 120.387 120.400 -0.013 RESID 45 (L): HA 4.749 4.749 4.786 -0.037 RESID 45 (L): C 178.175 178.175 175.007 3.168 RESID 45 (L): CA 53.328 53.328 53.522 -0.194 RESID 45 (L): CB 44.992 44.992 45.930 -0.938 RESID 45 (L): H 7.565 7.565 7.509 0.056 RESID 46 (S): N 118.894 118.894 114.925 3.969 RESID 46 (S): HA 4.313 4.313 4.727 -0.414 RESID 46 (S): C 174.896 174.896 175.494 -0.598 RESID 46 (S): CA 57.022 57.022 56.480 0.542 RESID 46 (S): CB 64.252 64.252 65.099 -0.847 RESID 46 (S): H 8.896 8.896 8.290 0.606 RESID 47 (L): N 124.460 124.460 122.612 1.848 RESID 47 (L): HA 3.623 3.623 4.485 -0.862 RESID 47 (L): C 179.220 179.220 178.884 0.336 RESID 47 (L): CA 59.132 59.132 57.977 1.155 RESID 47 (L): CB 41.689 41.689 41.401 0.288 RESID 47 (L): H 8.720 8.720 8.924 -0.204 RESID 48 (I): N 115.654 115.654 118.720 -3.066 RESID 48 (I): HA 3.630 3.630 4.019 -0.389 RESID 48 (I): C 178.433 178.433 177.585 0.848 RESID 48 (I): CA 64.200 64.200 63.459 0.741 RESID 48 (I): CB 37.899 37.899 36.633 1.266 RESID 48 (I): H 7.920 7.920 7.634 0.286 RESID 49 (N): N 120.529 120.529 119.076 1.453 RESID 49 (N): HA 4.651 4.651 4.546 0.105 RESID 49 (N): C 178.478 178.478 178.237 0.241 RESID 49 (N): CA 55.696 55.696 56.245 -0.549 RESID 49 (N): CB 37.894 37.894 37.590 0.304 RESID 49 (N): H 7.449 7.449 8.419 -0.970 RESID 50 (Q): N 122.483 122.483 119.201 3.282 RESID 50 (Q): HA 3.859 3.859 4.214 -0.355 RESID 50 (Q): C 177.657 177.657 178.287 -0.630 RESID 50 (Q): CA 59.646 59.646 59.189 0.457 RESID 50 (Q): CB 27.921 27.921 28.855 -0.934 RESID 50 (Q): H 8.664 8.664 8.610 0.054 RESID 51 (H): N 116.297 116.297 119.156 -2.859 RESID 51 (H): HA 3.871 3.871 4.409 -0.538 RESID 51 (H): CA 59.635 59.635 59.216 0.419 RESID 51 (H): CB 30.111 30.111 30.391 -0.280 RESID 51 (H): H 8.206 8.206 7.715 0.491 RESID 52 (K): N 120.443 120.443 119.754 0.689 RESID 52 (K): HA 3.854 3.854 4.253 -0.399 RESID 52 (K): C 178.162 178.162 178.207 -0.045 RESID 52 (K): CA 60.085 60.085 59.192 0.893 RESID 52 (K): CB 32.652 32.652 32.249 0.403 RESID 52 (K): H 8.282 8.282 8.368 -0.086 RESID 53 (L): N 117.663 117.663 120.645 -2.982 RESID 53 (L): HA 4.121 4.121 4.048 0.073 RESID 53 (L): C 180.570 180.570 178.660 1.910 RESID 53 (L): CA 58.188 58.188 57.919 0.269 RESID 53 (L): CB 42.854 42.854 42.199 0.655 RESID 53 (L): H 7.528 7.528 7.930 -0.402 RESID 54 (V): N 118.963 118.963 114.914 4.049 RESID 54 (V): HA 3.650 3.650 3.574 0.076 RESID 54 (V): C 177.185 177.185 177.594 -0.409 RESID 54 (V): CA 66.678 66.678 66.267 0.411 RESID 54 (V): CB 31.630 31.630 31.385 0.245 RESID 54 (V): H 7.286 7.286 7.548 -0.262 RESID 55 (K): N 119.061 119.061 117.560 1.501 RESID 55 (K): HA 3.585 3.585 4.114 -0.529 RESID 55 (K): C 179.976 179.976 178.782 1.194 RESID 55 (K): CA 60.866 60.866 57.832 3.034 RESID 55 (K): CB 31.743 31.743 32.027 -0.284 RESID 55 (K): H 8.539 8.539 7.413 1.126 RESID 56 (N): N 117.807 117.807 118.589 -0.782 RESID 56 (N): HA 4.348 4.348 4.544 -0.196 RESID 56 (N): C 178.363 178.363 177.706 0.657 RESID 56 (N): CA 55.925 55.925 55.567 0.358 RESID 56 (N): CB 37.643 37.643 38.306 -0.663 RESID 56 (N): H 8.640 8.640 7.964 0.676 RESID 57 (A): N 122.142 122.142 121.743 0.399 RESID 57 (A): HA 4.153 4.153 4.059 0.094 RESID 57 (A): C 178.976 178.976 177.990 0.986 RESID 57 (A): CA 54.504 54.504 54.336 0.168 RESID 57 (A): CB 19.003 19.003 18.645 0.358 RESID 57 (A): H 7.436 7.436 8.068 -0.632 RESID 58 (L): N 115.109 115.109 110.952 4.157 RESID 58 (L): HA 4.344 4.344 5.054 -0.710 RESID 58 (L): C 177.792 177.792 176.860 0.932 RESID 58 (L): CA 53.791 53.791 54.231 -0.440 RESID 58 (L): CB 42.566 42.566 42.065 0.502 RESID 58 (L): H 7.458 7.458 7.083 0.375 RESID 59 (S): N 117.442 117.442 115.469 1.973 RESID 59 (S): HA 3.967 3.967 4.444 -0.477 RESID 59 (S): C 175.721 175.721 176.067 -0.346 RESID 59 (S): CA 62.464 62.464 60.645 1.819 RESID 59 (S): CB 63.058 63.058 63.785 -0.727 RESID 59 (S): H 7.559 7.559 7.952 -0.393 RESID 60 (E): N 118.774 118.774 120.720 -1.946 RESID 60 (E): HA 4.149 4.149 4.298 -0.149 RESID 60 (E): C 177.223 177.223 177.774 -0.551 RESID 60 (E): CA 58.231 58.231 57.643 0.588 RESID 60 (E): CB 29.811 29.811 29.899 -0.088 RESID 60 (E): H 8.491 8.491 7.855 0.636 RESID 61 (I): N 112.097 112.097 118.557 -6.460 RESID 61 (I): HA 4.260 4.260 4.009 0.251 RESID 61 (I): C 177.352 177.352 175.921 1.431 RESID 61 (I): CA 61.434 61.434 61.397 0.037 RESID 61 (I): CB 39.900 39.900 37.700 2.200 RESID 61 (I): H 7.582 7.582 7.712 -0.130 RESID 62 (L): N 124.848 124.848 116.002 8.846 RESID 62 (L): HA 4.193 4.193 4.152 0.041 RESID 62 (L): C 177.476 177.476 175.946 1.530 RESID 62 (L): CA 56.609 56.609 55.245 1.364 RESID 62 (L): CB 41.516 41.516 39.011 2.505 RESID 62 (L): H 8.113 8.113 8.235 -0.122 RESID 63 (N): N 117.202 117.202 114.361 2.841 RESID 63 (N): HA 4.251 4.251 4.675 -0.424 RESID 63 (N): C 174.911 174.911 174.505 0.406 RESID 63 (N): CA 55.685 55.685 52.101 3.584 RESID 63 (N): CB 37.948 37.948 39.036 -1.088 RESID 63 (N): H 8.507 8.507 8.091 0.416 RESID 64 (K): N 118.109 118.109 119.145 -1.036 RESID 64 (K): HA 4.265 4.265 4.523 -0.258 RESID 64 (K): C 175.964 175.964 175.803 0.161 RESID 64 (K): CA 57.592 57.592 55.724 1.867 RESID 64 (K): CB 33.841 33.841 35.018 -1.177 RESID 64 (K): H 7.691 7.691 7.656 0.035 RESID 65 (K): N 116.060 116.060 122.119 -6.059 RESID 65 (K): HA 4.329 4.329 4.378 -0.049 RESID 65 (K): C 174.912 174.912 177.440 -2.528 RESID 65 (K): CA 56.422 56.422 56.008 0.414 RESID 65 (K): CB 34.292 34.292 32.437 1.855 RESID 65 (K): H 7.805 7.805 8.590 -0.785 RESID 66 (L): N 118.796 118.796 120.991 -2.195 RESID 66 (L): HA 4.483 4.483 4.327 0.156 RESID 66 (L): CA 54.089 54.089 55.870 -1.781 RESID 66 (L): CB 43.732 43.732 41.165 2.567 RESID 66 (L): H 7.386 7.386 8.238 -0.852 RESID 67 (H): HA 4.531 4.531 4.475 0.056 RESID 67 (H): CA 57.560 57.560 55.366 2.194 RESID 67 (H): CB 29.560 29.560 30.137 -0.577 RESID 68 (S): N 113.247 113.247 116.629 -3.382 RESID 68 (S): HA 4.521 4.521 4.598 -0.077 RESID 68 (S): C 172.449 172.449 172.907 -0.458 RESID 68 (S): CA 57.887 57.887 57.333 0.554 RESID 68 (S): CB 63.781 63.781 65.385 -1.604 RESID 68 (S): H 7.505 7.505 8.354 -0.849 RESID 69 (I): N 122.511 122.511 116.559 5.952 RESID 69 (I): HA 4.960 4.960 4.619 0.341 RESID 69 (I): C 173.796 173.796 174.183 -0.387 RESID 69 (I): CA 59.254 59.254 59.475 -0.221 RESID 69 (I): CB 41.297 41.297 40.885 0.412 RESID 69 (I): H 8.172 8.172 8.105 0.067 RESID 70 (S): N 122.242 122.242 116.686 5.556 RESID 70 (S): HA 4.683 4.683 4.717 -0.034 RESID 70 (S): C 173.443 173.443 173.257 0.186 RESID 70 (S): CA 56.687 56.687 58.605 -1.918 RESID 70 (S): CB 64.027 64.027 64.220 -0.193 RESID 70 (S): H 8.428 8.428 8.187 0.241 RESID 71 (I): N 125.615 125.615 123.581 2.034 RESID 71 (I): HA 4.169 4.169 4.543 -0.374 RESID 71 (I): C 173.769 173.769 174.343 -0.574 RESID 71 (I): CA 61.591 61.591 60.454 1.137 RESID 71 (I): CB 40.978 40.978 40.951 0.027 RESID 71 (I): H 8.615 8.615 8.430 0.185 RESID 72 (K): N 129.141 129.141 127.145 1.996 RESID 72 (K): HA 4.628 4.628 4.710 -0.082 RESID 72 (K): C 174.425 174.425 174.923 -0.498 RESID 72 (K): CA 55.278 55.278 54.480 0.798 RESID 72 (K): CB 35.146 35.146 35.690 -0.544 RESID 72 (K): H 8.419 8.419 9.016 -0.597 RESID 73 (T): N 116.054 116.054 114.413 1.641 RESID 73 (T): HA 4.695 4.695 4.133 0.562 RESID 73 (T): C 174.550 174.550 173.692 0.858 RESID 73 (T): CA 58.793 58.793 60.938 -2.144 RESID 73 (T): CB 68.752 68.752 69.298 -0.546 RESID 73 (T): H 8.258 8.258 8.261 -0.003 RESID 74 (I): N 124.787 124.787 126.976 -2.189 RESID 74 (I): HA 4.231 4.231 4.479 -0.248 RESID 74 (I): C 175.033 175.033 174.523 0.510 RESID 74 (I): CA 60.813 60.813 60.357 0.456 RESID 74 (I): CB 40.771 40.771 42.451 -1.680 RESID 74 (I): H 8.655 8.655 7.891 0.764 RESID 75 (S): N 121.778 121.778 118.259 3.519 RESID 75 (S): HA 4.574 4.574 5.461 -0.887 RESID 75 (S): C 173.153 173.153 174.677 -1.524 RESID 75 (S): CA 58.586 58.586 56.631 1.955 RESID 75 (S): CB 64.245 64.245 65.384 -1.139 RESID 75 (S): H 8.306 8.306 8.532 -0.226 N HA C CA CB H RESID 3 (I): -1.748 -0.003 -1.620 -1.102 -0.833 0.122 RESID 4 (S): 0.428 0.156 -1.007 -1.210 1.894 -0.155 RESID 5 (A): -3.959 -0.464 0.956 0.921 -0.551 0.195 RESID 6 (E): 0.653 -0.217 0.703 0.937 0.548 -0.365 RESID 7 (E): 1.383 -0.220 0.163 0.419 0.003 -0.269 RESID 8 (L): -0.523 -0.337 0.020 0.223 -0.155 0.489 RESID 9 (E): 0.315 -0.367 -1.658 1.411 0.289 0.284 RESID 10 (K): -0.932 -0.330 0.512 1.710 0.438 -0.128 RESID 11 (I): -0.750 -0.117 1.978 0.006 0.446 0.429 RESID 12 (L): 1.069 0.086 0.809 0.966 1.472 0.619 RESID 13 (K): 0.753 -0.306 -0.057 -0.890 -0.088 0.908 RESID 14 (K): 0.563 -0.098 1.114 0.805 -0.158 -0.460 RESID 15 (S): -1.909 -0.140 -2.075 1.902 0.041 -0.836 RESID 16 (F): -2.667 -0.400 ----- 1.050 -0.663 0.209 RESID 17 (P): ----- 0.222 1.819 0.895 -0.119 ----- RESID 18 (S): 3.757 0.320 -0.579 -1.273 -0.087 1.064 RESID 19 (S): -0.035 0.112 1.110 -1.647 2.274 -0.568 RESID 20 (V): -4.715 -0.055 1.010 1.299 1.875 0.305 RESID 21 (I): -0.632 0.423 -0.985 -0.771 3.271 0.404 RESID 22 (K): 0.096 -0.125 -0.120 0.636 -0.482 1.094 RESID 23 (I): 1.091 0.549 -1.029 -0.996 1.959 0.253 RESID 24 (T): -2.467 -0.092 0.039 0.099 -0.185 0.611 RESID 25 (D): 1.227 -0.059 0.955 -1.227 -0.705 0.334 RESID 26 (L): 0.779 -0.314 0.223 0.377 -0.194 -0.299 RESID 27 (V): -1.084 -0.115 -0.496 -0.242 2.019 0.162 RESID 28 (G): 3.802 ----- -0.573 0.670 ----- 0.873 RESID 29 (D): -1.713 ----- -0.720 -1.750 -0.179 -0.468 RESID 30 (Q): -4.082 -0.655 -1.693 0.945 -2.090 1.432 RESID 31 (D): -9.252 0.209 -0.329 -0.784 3.603 -0.833 RESID 32 (H): -3.627 0.243 ----- 0.112 -1.819 -0.575 RESID 33 (Y): 0.192 0.824 1.570 -0.387 0.997 -0.079 RESID 34 (A): -2.611 0.535 0.137 0.208 0.952 0.303 RESID 35 (L): -3.649 0.412 -0.252 -0.983 2.213 0.759 RESID 36 (E): 1.646 0.657 -0.217 0.750 0.543 0.968 RESID 37 (I): -1.649 0.651 -1.589 -1.740 0.704 1.038 RESID 38 (S): 1.697 0.791 0.769 -1.572 -0.145 0.238 RESID 39 (D): -4.189 -0.396 1.510 0.248 2.409 -0.168 RESID 40 (A): 8.180 -0.480 2.580 2.225 -0.860 0.061 RESID 41 (Q): 1.228 -0.233 0.656 0.579 0.829 1.737 RESID 42 (F): 0.254 -0.316 1.085 1.152 -0.582 -0.912 RESID 43 (N): -3.731 0.270 0.040 -0.158 -0.516 -0.162 RESID 44 (G): 3.614 ----- 0.667 0.786 ----- 0.455 RESID 45 (L): -0.013 -0.037 3.168 -0.194 -0.938 0.056 RESID 46 (S): 3.969 -0.414 -0.598 0.542 -0.847 0.606 RESID 47 (L): 1.848 -0.862 0.336 1.155 0.288 -0.204 RESID 48 (I): -3.066 -0.389 0.848 0.741 1.266 0.286 RESID 49 (N): 1.453 0.105 0.241 -0.549 0.304 -0.970 RESID 50 (Q): 3.282 -0.355 -0.630 0.457 -0.934 0.054 RESID 51 (H): -2.859 -0.538 ----- 0.419 -0.280 0.491 RESID 52 (K): 0.689 -0.399 -0.045 0.893 0.403 -0.086 RESID 53 (L): -2.982 0.073 1.910 0.269 0.655 -0.402 RESID 54 (V): 4.049 0.076 -0.409 0.411 0.245 -0.262 RESID 55 (K): 1.501 -0.529 1.194 3.034 -0.284 1.126 RESID 56 (N): -0.782 -0.196 0.657 0.358 -0.663 0.676 RESID 57 (A): 0.399 0.094 0.986 0.168 0.358 -0.632 RESID 58 (L): 4.157 -0.710 0.932 -0.440 0.502 0.375 RESID 59 (S): 1.973 -0.477 -0.346 1.819 -0.727 -0.393 RESID 60 (E): -1.946 -0.149 -0.551 0.588 -0.088 0.636 RESID 61 (I): -6.460 0.251 1.431 0.037 2.200 -0.130 RESID 62 (L): 8.846 0.041 1.530 1.364 2.505 -0.122 RESID 63 (N): 2.841 -0.424 0.406 3.584 -1.088 0.416 RESID 64 (K): -1.036 -0.258 0.161 1.867 -1.177 0.035 RESID 65 (K): -6.059 -0.049 -2.528 0.414 1.855 -0.785 RESID 66 (L): -2.195 0.156 ----- -1.781 2.567 -0.852 RESID 67 (H): ----- 0.056 ----- 2.194 -0.577 ----- RESID 68 (S): -3.382 -0.077 -0.458 0.554 -1.604 -0.849 RESID 69 (I): 5.952 0.341 -0.387 -0.221 0.412 0.067 RESID 70 (S): 5.556 -0.034 0.186 -1.918 -0.193 0.241 RESID 71 (I): 2.034 -0.374 -0.574 1.137 0.027 0.185 RESID 72 (K): 1.996 -0.082 -0.498 0.798 -0.544 -0.597 RESID 73 (T): 1.641 0.562 0.858 -2.144 -0.546 -0.003 RESID 74 (I): -2.189 -0.248 0.510 0.456 -1.680 0.764 RESID 75 (S): 3.519 -0.887 -1.524 1.955 -1.139 -0.226 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 72 Average Difference: 0.011 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 75 Average Difference: 0.073 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 69 Average Difference: -0.187 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 74 Average Difference: -0.312 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 72 Average Difference: -0.253 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 72 Average Difference: -0.115 +/- 0.590 ppm