For BMRB entry 25638: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.558 -0.113 RESID 2 (P): C 178.089 178.089 177.590 0.499 RESID 2 (P): CA 63.306 63.306 63.012 0.294 RESID 2 (P): CB 32.468 32.468 32.202 0.266 RESID 3 (L): N 122.239 122.239 120.022 2.217 RESID 3 (L): HA 4.297 4.297 3.929 0.368 RESID 3 (L): C 178.876 178.876 176.869 2.007 RESID 3 (L): CA 55.529 55.529 55.219 0.310 RESID 3 (L): CB 42.150 42.150 41.257 0.893 RESID 3 (L): H 8.522 8.522 7.825 0.697 RESID 4 (G): N 109.572 109.572 105.372 4.200 RESID 4 (G): C 174.630 174.630 173.087 1.543 RESID 4 (G): CA 45.333 45.333 44.597 0.736 RESID 4 (G): H 8.349 8.349 8.184 0.165 RESID 5 (S): N 115.481 115.481 114.068 1.413 RESID 5 (S): HA 4.513 4.513 4.296 0.217 RESID 5 (S): C 174.667 174.667 173.336 1.331 RESID 5 (S): CA 57.801 57.801 58.947 -1.146 RESID 5 (S): CB 64.536 64.536 63.636 0.900 RESID 5 (S): H 8.119 8.119 8.272 -0.153 RESID 6 (L): N 121.895 121.895 122.348 -0.453 RESID 6 (L): HA 4.654 4.654 4.592 0.062 RESID 6 (L): C 177.932 177.932 175.604 2.328 RESID 6 (L): CA 53.922 53.922 54.159 -0.237 RESID 6 (L): CB 44.606 44.606 44.367 0.239 RESID 6 (L): H 8.319 8.319 8.154 0.165 RESID 7 (D): N 121.978 121.978 121.771 0.207 RESID 7 (D): HA 4.606 4.606 4.621 -0.015 RESID 7 (D): C 176.477 176.477 177.287 -0.810 RESID 7 (D): CA 53.218 53.218 53.874 -0.656 RESID 7 (D): CB 40.958 40.958 41.855 -0.897 RESID 7 (D): H 8.318 8.318 8.402 -0.084 RESID 8 (Q): N 119.885 119.885 121.345 -1.460 RESID 8 (Q): HA 4.086 4.086 3.987 0.099 RESID 8 (Q): C 179.710 179.710 177.697 2.013 RESID 8 (Q): CA 59.825 59.825 59.767 0.059 RESID 8 (Q): CB 28.484 28.484 28.947 -0.463 RESID 8 (Q): H 8.746 8.746 8.743 0.003 RESID 9 (K): N 120.863 120.863 118.411 2.452 RESID 9 (K): HA 4.197 4.197 4.171 0.026 RESID 9 (K): C 180.333 180.333 178.949 1.384 RESID 9 (K): CA 59.374 59.374 59.618 -0.244 RESID 9 (K): CB 31.957 31.957 30.951 1.006 RESID 9 (K): H 8.454 8.454 8.525 -0.071 RESID 10 (T): N 118.654 118.654 116.716 1.938 RESID 10 (T): HA 3.985 3.985 4.332 -0.347 RESID 10 (T): C 177.904 177.904 176.997 0.907 RESID 10 (T): CA 67.618 67.618 66.006 1.612 RESID 10 (T): CB 67.523 67.523 68.307 -0.784 RESID 10 (T): H 8.531 8.531 8.044 0.487 RESID 11 (F): N 123.876 123.876 122.974 0.902 RESID 11 (F): HA 3.994 3.994 4.199 -0.205 RESID 11 (F): C 177.676 177.676 177.221 0.455 RESID 11 (F): CA 63.219 63.219 61.700 1.519 RESID 11 (F): CB 39.346 39.346 38.906 0.440 RESID 11 (F): H 9.296 9.296 9.030 0.266 RESID 12 (S): N 114.219 114.219 115.361 -1.142 RESID 12 (S): HA 4.151 4.151 4.059 0.092 RESID 12 (S): C 177.922 177.922 176.820 1.102 RESID 12 (S): CA 62.899 62.899 61.764 1.135 RESID 12 (S): CB 63.194 63.194 62.769 0.425 RESID 12 (S): H 8.306 8.306 7.810 0.496 RESID 13 (I): N 123.613 123.613 122.386 1.227 RESID 13 (I): HA 3.837 3.837 3.770 0.067 RESID 13 (I): C 179.563 179.563 177.744 1.819 RESID 13 (I): CA 65.100 65.100 63.127 1.973 RESID 13 (I): CB 38.310 38.310 36.503 1.807 RESID 13 (I): H 7.897 7.897 8.382 -0.485 RESID 14 (C): N 118.125 118.125 117.898 0.227 RESID 14 (C): HA 3.551 3.551 3.857 -0.306 RESID 14 (C): C 176.010 176.010 176.836 -0.826 RESID 14 (C): CA 64.572 64.572 61.185 3.387 RESID 14 (C): CB 26.721 26.721 25.700 1.021 RESID 14 (C): H 8.329 8.329 8.183 0.146 RESID 15 (K): N 118.532 118.532 120.575 -2.043 RESID 15 (K): HA 3.149 3.149 3.642 -0.493 RESID 15 (K): C 179.846 179.846 177.924 1.922 RESID 15 (K): CA 59.732 59.732 59.506 0.226 RESID 15 (K): CB 32.092 32.092 31.899 0.193 RESID 15 (K): H 8.025 8.025 7.130 0.895 RESID 16 (E): N 118.138 118.138 115.775 2.363 RESID 16 (E): HA 4.027 4.027 4.018 0.009 RESID 16 (E): C 180.959 180.959 179.182 1.777 RESID 16 (E): CA 59.142 59.142 58.494 0.648 RESID 16 (E): CB 29.113 29.113 29.569 -0.456 RESID 16 (E): H 7.403 7.403 7.726 -0.323 RESID 17 (R): N 117.969 117.969 119.669 -1.700 RESID 17 (R): HA 4.063 4.063 4.182 -0.119 RESID 17 (R): C 179.544 179.544 178.520 1.024 RESID 17 (R): CA 58.155 58.155 57.746 0.409 RESID 17 (R): CB 29.967 29.967 30.417 -0.450 RESID 17 (R): H 8.325 8.325 7.845 0.480 RESID 18 (M): N 113.332 113.332 118.882 -5.550 RESID 18 (M): HA 4.561 4.561 4.439 0.122 RESID 18 (M): C 176.890 176.890 175.523 1.367 RESID 18 (M): CA 53.377 53.377 55.011 -1.634 RESID 18 (M): CB 29.724 29.724 30.221 -0.497 RESID 18 (M): H 7.718 7.718 8.260 -0.542 RESID 19 (R): N 123.288 123.288 121.847 1.441 RESID 19 (R): HA 4.151 4.151 4.531 -0.380 RESID 19 (R): C 176.556 176.556 176.151 0.405 RESID 19 (R): CA 61.133 61.133 59.617 1.516 RESID 19 (R): CB 28.258 28.258 28.781 -0.523 RESID 19 (R): H 7.152 7.152 7.967 -0.815 RESID 20 (P): HA 4.343 4.343 4.216 0.127 RESID 20 (P): CA 65.997 65.997 65.539 0.458 RESID 20 (P): CB 31.840 31.840 31.119 0.721 RESID 21 (V): N 105.802 105.802 113.674 -7.872 RESID 21 (V): HA 4.821 4.821 4.049 0.772 RESID 21 (V): C 176.261 176.261 176.882 -0.621 RESID 21 (V): CA 59.103 59.103 61.749 -2.646 RESID 21 (V): CB 30.856 30.856 30.139 0.717 RESID 21 (V): H 7.352 7.352 7.820 -0.468 RESID 22 (K): N 122.802 122.802 122.101 0.701 RESID 22 (K): HA 3.764 3.764 3.773 -0.009 RESID 22 (K): C 178.758 178.758 178.332 0.426 RESID 22 (K): CA 60.332 60.332 60.218 0.114 RESID 22 (K): CB 32.214 32.214 31.911 0.303 RESID 22 (K): H 7.640 7.640 7.846 -0.206 RESID 23 (A): N 120.067 120.067 121.009 -0.942 RESID 23 (A): HA 4.075 4.075 3.992 0.083 RESID 23 (A): C 180.998 180.998 179.294 1.704 RESID 23 (A): CA 55.159 55.159 55.223 -0.064 RESID 23 (A): CB 17.914 17.914 17.909 0.005 RESID 23 (A): H 8.571 8.571 8.076 0.495 RESID 24 (A): N 121.068 121.068 120.951 0.117 RESID 24 (A): HA 4.162 4.162 4.075 0.087 RESID 24 (A): C 180.271 180.271 179.465 0.806 RESID 24 (A): CA 54.756 54.756 54.624 0.132 RESID 24 (A): CB 18.193 18.193 18.483 -0.290 RESID 24 (A): H 7.320 7.320 8.010 -0.690 RESID 25 (L): N 117.214 117.214 118.502 -1.288 RESID 25 (L): HA 3.711 3.711 4.052 -0.341 RESID 25 (L): C 179.524 179.524 178.725 0.799 RESID 25 (L): CA 57.951 57.951 58.027 -0.076 RESID 25 (L): CB 40.630 40.630 41.421 -0.791 RESID 25 (L): H 7.698 7.698 8.027 -0.329 RESID 26 (K): N 116.336 116.336 119.168 -2.832 RESID 26 (K): HA 4.163 4.163 4.027 0.136 RESID 26 (K): C 179.308 179.308 179.094 0.214 RESID 26 (K): CA 58.414 58.414 59.423 -1.009 RESID 26 (K): CB 32.166 32.166 32.413 -0.247 RESID 26 (K): H 7.675 7.675 8.220 -0.545 RESID 27 (Q): N 116.118 116.118 117.292 -1.174 RESID 27 (Q): HA 4.275 4.275 4.312 -0.037 RESID 27 (Q): C 178.679 178.679 178.492 0.187 RESID 27 (Q): CA 56.807 56.807 58.568 -1.761 RESID 27 (Q): CB 30.020 30.020 28.644 1.376 RESID 27 (Q): H 7.520 7.520 8.395 -0.875 RESID 28 (L): N 121.335 121.335 117.859 3.476 RESID 28 (L): HA 4.153 4.153 4.264 -0.111 RESID 28 (L): C 178.168 178.168 178.799 -0.631 RESID 28 (L): CA 58.042 58.042 57.242 0.800 RESID 28 (L): CB 41.911 41.911 41.870 0.041 RESID 28 (L): H 7.506 7.506 7.424 0.082 RESID 29 (D): N 117.486 117.486 119.899 -2.413 RESID 29 (D): HA 4.914 4.914 4.656 0.258 RESID 29 (D): C 176.772 176.772 176.659 0.113 RESID 29 (D): CA 54.126 54.126 56.565 -2.438 RESID 29 (D): CB 42.715 42.715 41.881 0.834 RESID 29 (D): H 8.120 8.120 7.822 0.298 RESID 30 (R): N 119.107 119.107 119.566 -0.459 RESID 30 (R): HA 4.761 4.761 4.917 -0.156 RESID 30 (R): C 173.824 173.824 174.123 -0.299 RESID 30 (R): CA 53.231 53.231 53.246 -0.015 RESID 30 (R): CB 31.311 31.311 32.048 -0.737 RESID 30 (R): H 7.701 7.701 8.013 -0.312 RESID 31 (P): HA 4.266 4.266 4.621 -0.355 RESID 31 (P): CA 62.945 62.945 62.285 0.659 RESID 31 (P): CB 32.014 32.014 32.332 -0.318 RESID 32 (E): N 122.391 122.391 121.083 1.308 RESID 32 (E): HA 4.188 4.188 4.190 -0.002 RESID 32 (E): C 177.401 177.401 175.941 1.460 RESID 32 (E): CA 56.389 56.389 56.531 -0.142 RESID 32 (E): CB 30.188 30.188 30.155 0.033 RESID 32 (E): H 8.454 8.454 8.245 0.209 RESID 33 (K): N 123.127 123.127 121.824 1.303 RESID 33 (K): HA 4.176 4.176 4.399 -0.223 RESID 33 (K): C 178.482 178.482 176.305 2.177 RESID 33 (K): CA 57.127 57.127 56.617 0.509 RESID 33 (K): CB 32.640 32.640 34.333 -1.693 RESID 33 (K): H 8.338 8.338 8.614 -0.276 RESID 34 (G): N 109.507 109.507 108.333 1.174 RESID 34 (G): C 175.475 175.475 174.050 1.425 RESID 34 (G): CA 45.318 45.318 45.249 0.069 RESID 34 (G): H 8.643 8.643 8.107 0.536 RESID 35 (L): N 120.392 120.392 119.997 0.395 RESID 35 (L): HA 4.515 4.515 4.810 -0.295 RESID 35 (L): C 178.797 178.797 176.688 2.109 RESID 35 (L): CA 54.449 54.449 53.484 0.965 RESID 35 (L): CB 43.116 43.116 43.916 -0.799 RESID 35 (L): H 7.480 7.480 7.608 -0.128 RESID 36 (S): N 118.629 118.629 115.873 2.756 RESID 36 (S): HA 4.471 4.471 4.615 -0.144 RESID 36 (S): C 175.632 175.632 175.342 0.290 RESID 36 (S): CA 57.814 57.814 57.514 0.300 RESID 36 (S): CB 64.678 64.678 64.062 0.616 RESID 36 (S): H 8.838 8.838 8.190 0.648 RESID 37 (E): N 122.722 122.722 121.947 0.775 RESID 37 (E): HA 4.014 4.014 4.097 -0.083 RESID 37 (E): C 179.976 179.976 179.049 0.927 RESID 37 (E): CA 60.578 60.578 59.461 1.117 RESID 37 (E): CB 29.349 29.349 29.597 -0.248 RESID 37 (E): H 9.018 9.018 8.973 0.045 RESID 38 (R): N 118.418 118.418 120.062 -1.644 RESID 38 (R): HA 4.113 4.113 4.194 -0.081 RESID 38 (R): C 180.212 180.212 178.538 1.674 RESID 38 (R): CA 59.448 59.448 58.973 0.475 RESID 38 (R): CB 29.807 29.807 29.686 0.121 RESID 38 (R): H 8.509 8.509 8.483 0.026 RESID 39 (E): N 119.730 119.730 118.505 1.225 RESID 39 (E): HA 4.090 4.090 4.075 0.015 RESID 39 (E): C 180.529 180.529 179.199 1.330 RESID 39 (E): CA 58.893 58.893 59.830 -0.937 RESID 39 (E): CB 30.557 30.557 28.913 1.645 RESID 39 (E): H 7.761 7.761 8.610 -0.849 RESID 40 (Q): N 121.665 121.665 118.783 2.882 RESID 40 (Q): HA 4.044 4.044 4.012 0.032 RESID 40 (Q): C 179.760 179.760 178.618 1.142 RESID 40 (Q): CA 59.370 59.370 58.615 0.755 RESID 40 (Q): CB 28.488 28.488 28.368 0.120 RESID 40 (Q): H 8.871 8.871 7.652 1.219 RESID 41 (L): N 121.002 121.002 120.317 0.685 RESID 41 (L): HA 4.227 4.227 4.054 0.173 RESID 41 (L): C 180.841 180.841 178.965 1.876 RESID 41 (L): CA 58.290 58.290 58.031 0.259 RESID 41 (L): CB 41.601 41.601 41.477 0.124 RESID 41 (L): H 8.140 8.140 8.072 0.068 RESID 42 (E): N 119.818 119.818 118.105 1.713 RESID 42 (E): HA 4.234 4.234 3.946 0.288 RESID 42 (E): C 179.603 179.603 178.565 1.038 RESID 42 (E): CA 58.910 58.910 59.283 -0.373 RESID 42 (E): CB 28.967 28.967 29.114 -0.148 RESID 42 (E): H 7.894 7.894 7.875 0.019 RESID 43 (H): N 119.964 119.964 120.644 -0.680 RESID 43 (H): HA 4.421 4.421 4.129 0.292 RESID 43 (H): C 179.140 179.140 177.688 1.452 RESID 43 (H): CA 59.813 59.813 60.280 -0.467 RESID 43 (H): CB 29.444 29.444 30.078 -0.634 RESID 43 (H): H 8.437 8.437 8.521 -0.084 RESID 44 (T): N 117.768 117.768 115.104 2.664 RESID 44 (T): HA 3.884 3.884 4.071 -0.187 RESID 44 (T): C 179.008 179.008 176.580 2.428 RESID 44 (T): CA 67.603 67.603 67.259 0.344 RESID 44 (T): CB 68.981 68.981 68.766 0.215 RESID 44 (T): H 8.589 8.589 8.409 0.180 RESID 45 (R): N 121.750 121.750 121.775 -0.025 RESID 45 (R): HA 3.879 3.879 4.167 -0.288 RESID 45 (R): C 178.817 178.817 178.742 0.075 RESID 45 (R): CA 60.859 60.859 59.646 1.213 RESID 45 (R): CB 30.716 30.716 29.477 1.239 RESID 45 (R): H 8.255 8.255 7.614 0.641 RESID 46 (Q): N 116.576 116.576 119.332 -2.756 RESID 46 (Q): HA 4.024 4.024 4.067 -0.043 RESID 46 (Q): C 181.018 181.018 178.765 2.253 RESID 46 (Q): CA 59.575 59.575 58.909 0.666 RESID 46 (Q): CB 27.755 27.755 28.312 -0.557 RESID 46 (Q): H 8.328 8.328 8.304 0.024 RESID 47 (C): N 118.569 118.569 118.904 -0.335 RESID 47 (C): HA 4.083 4.083 4.032 0.051 RESID 47 (C): C 177.244 177.244 176.821 0.423 RESID 47 (C): CA 64.104 64.104 63.681 0.422 RESID 47 (C): CB 27.063 27.063 27.812 -0.749 RESID 47 (C): H 8.029 8.029 8.352 -0.323 RESID 48 (L): N 119.873 119.873 122.299 -2.426 RESID 48 (L): HA 4.069 4.069 4.037 0.032 RESID 48 (L): C 179.839 179.839 178.526 1.313 RESID 48 (L): CA 58.313 58.313 58.529 -0.216 RESID 48 (L): CB 42.225 42.225 42.059 0.166 RESID 48 (L): H 8.539 8.539 8.343 0.196 RESID 49 (I): N 119.523 119.523 115.842 3.681 RESID 49 (I): HA 3.970 3.970 4.083 -0.113 RESID 49 (I): C 178.188 178.188 177.633 0.555 RESID 49 (I): CA 66.211 66.211 64.673 1.538 RESID 49 (I): CB 37.995 37.995 37.021 0.974 RESID 49 (I): H 8.516 8.516 8.751 -0.235 RESID 50 (K): N 118.622 118.622 120.118 -1.496 RESID 50 (K): HA 4.193 4.193 4.090 0.103 RESID 50 (K): C 181.391 181.391 178.852 2.539 RESID 50 (K): CA 59.547 59.547 58.879 0.668 RESID 50 (K): CB 32.590 32.590 31.937 0.653 RESID 50 (K): H 7.522 7.522 7.422 0.100 RESID 51 (I): N 119.288 119.288 119.647 -0.359 RESID 51 (I): HA 3.449 3.449 3.624 -0.175 RESID 51 (I): C 178.384 178.384 177.779 0.605 RESID 51 (I): CA 65.767 65.767 65.703 0.064 RESID 51 (I): CB 38.980 38.980 37.808 1.172 RESID 51 (I): H 8.107 8.107 8.242 -0.135 RESID 52 (G): N 108.211 108.211 106.702 1.509 RESID 52 (G): C 178.168 178.168 175.450 2.718 RESID 52 (G): CA 47.064 47.064 46.667 0.397 RESID 52 (G): H 9.224 9.224 8.466 0.758 RESID 53 (D): N 124.013 124.013 123.077 0.936 RESID 53 (D): HA 4.534 4.534 4.588 -0.054 RESID 53 (D): C 179.976 179.976 177.628 2.348 RESID 53 (D): CA 57.628 57.628 56.822 0.806 RESID 53 (D): CB 39.282 39.282 41.015 -1.733 RESID 53 (D): H 9.091 9.091 8.611 0.480 RESID 54 (H): N 121.598 121.598 120.372 1.226 RESID 54 (H): HA 4.406 4.406 4.305 0.101 RESID 54 (H): C 178.982 178.982 177.655 1.327 RESID 54 (H): CA 60.460 60.460 59.793 0.667 RESID 54 (H): CB 31.567 31.567 29.876 1.691 RESID 54 (H): H 7.664 7.664 7.881 -0.217 RESID 55 (I): N 121.892 121.892 119.714 2.178 RESID 55 (I): HA 3.184 3.184 3.402 -0.218 RESID 55 (I): C 178.188 178.188 177.662 0.526 RESID 55 (I): CA 67.677 67.677 65.845 1.832 RESID 55 (I): CB 37.244 37.244 37.263 -0.019 RESID 55 (I): H 8.255 8.255 8.545 -0.290 RESID 56 (T): N 115.458 115.458 115.533 -0.075 RESID 56 (T): HA 3.759 3.759 3.794 -0.035 RESID 56 (T): C 180.195 180.195 176.408 3.787 RESID 56 (T): CA 67.551 67.551 67.194 0.357 RESID 56 (T): CB 68.756 68.756 68.502 0.254 RESID 56 (T): H 8.047 8.047 7.696 0.351 RESID 57 (E): N 121.544 121.544 121.275 0.269 RESID 57 (E): HA 3.954 3.954 3.994 -0.040 RESID 57 (E): C 180.979 180.979 178.640 2.339 RESID 57 (E): CA 59.379 59.379 59.087 0.292 RESID 57 (E): CB 28.740 28.740 28.933 -0.193 RESID 57 (E): H 7.591 7.591 8.301 -0.710 RESID 58 (C): N 118.970 118.970 118.369 0.601 RESID 58 (C): HA 3.940 3.940 3.895 0.045 RESID 58 (C): C 178.089 178.089 176.775 1.314 RESID 58 (C): CA 63.222 63.222 63.243 -0.021 RESID 58 (C): CB 26.562 26.562 26.619 -0.057 RESID 58 (C): H 8.206 8.206 8.202 0.004 RESID 59 (L): N 116.873 116.873 118.359 -1.486 RESID 59 (L): HA 4.251 4.251 4.385 -0.134 RESID 59 (L): C 179.033 179.033 178.736 0.297 RESID 59 (L): CA 56.039 56.039 56.487 -0.448 RESID 59 (L): CB 41.037 41.037 41.232 -0.195 RESID 59 (L): H 7.726 7.726 7.988 -0.262 RESID 60 (K): N 117.911 117.911 118.715 -0.804 RESID 60 (K): HA 4.131 4.131 4.082 0.049 RESID 60 (K): C 177.912 177.912 177.248 0.664 RESID 60 (K): CA 58.537 58.537 58.340 0.197 RESID 60 (K): CB 32.390 32.390 31.792 0.598 RESID 60 (K): H 7.298 7.298 7.823 -0.525 RESID 61 (E): N 115.507 115.507 118.772 -3.265 RESID 61 (E): HA 3.889 3.889 3.904 -0.015 RESID 61 (E): C 176.576 176.576 176.581 -0.005 RESID 61 (E): CA 57.051 57.051 57.977 -0.926 RESID 61 (E): CB 29.734 29.734 29.611 0.123 RESID 61 (E): H 7.084 7.084 7.409 -0.325 RESID 62 (Y): N 118.581 118.581 117.195 1.386 RESID 62 (Y): HA 4.706 4.706 4.484 0.222 RESID 62 (Y): C 175.935 175.935 176.527 -0.592 RESID 62 (Y): CA 57.147 57.147 57.947 -0.799 RESID 62 (Y): CB 40.385 40.385 39.050 1.335 RESID 62 (Y): H 7.387 7.387 7.012 0.375 RESID 63 (T): N 109.064 109.064 111.284 -2.220 RESID 63 (T): HA 4.507 4.507 4.353 0.154 RESID 63 (T): C 175.888 175.888 175.028 0.860 RESID 63 (T): CA 61.684 61.684 61.638 0.046 RESID 63 (T): CB 70.092 70.092 69.979 0.113 RESID 63 (T): H 8.471 8.471 8.240 0.231 RESID 64 (N): N 123.204 123.204 122.210 0.994 RESID 64 (N): HA 5.171 5.171 4.923 0.248 RESID 64 (N): C 175.495 175.495 175.183 0.312 RESID 64 (N): CA 51.137 51.137 52.336 -1.199 RESID 64 (N): CB 39.680 39.680 39.397 0.283 RESID 64 (N): H 7.993 7.993 8.255 -0.262 RESID 65 (P): HA 4.270 4.270 4.217 0.053 RESID 65 (P): CA 65.692 65.692 65.567 0.126 RESID 65 (P): CB 32.399 32.399 31.881 0.518 RESID 66 (E): N 118.060 118.060 118.608 -0.548 RESID 66 (E): HA 4.132 4.132 3.907 0.225 RESID 66 (E): C 180.409 180.409 178.885 1.524 RESID 66 (E): CA 59.374 59.374 60.116 -0.742 RESID 66 (E): CB 28.803 28.803 28.421 0.382 RESID 66 (E): H 8.297 8.297 8.924 -0.627 RESID 67 (Q): N 120.531 120.531 118.172 2.359 RESID 67 (Q): HA 4.167 4.167 3.954 0.213 RESID 67 (Q): C 179.072 179.072 178.686 0.386 RESID 67 (Q): CA 58.828 58.828 58.978 -0.151 RESID 67 (Q): CB 29.243 29.243 28.509 0.734 RESID 67 (Q): H 7.738 7.738 8.207 -0.469 RESID 68 (I): N 119.632 119.632 118.143 1.489 RESID 68 (I): HA 3.548 3.548 3.988 -0.440 RESID 68 (I): C 178.109 178.109 178.215 -0.106 RESID 68 (I): CA 66.597 66.597 64.950 1.647 RESID 68 (I): CB 38.939 38.939 37.467 1.472 RESID 68 (I): H 7.956 7.956 8.392 -0.436 RESID 69 (K): N 117.236 117.236 119.750 -2.514 RESID 69 (K): HA 3.929 3.929 4.030 -0.101 RESID 69 (K): C 180.271 180.271 179.290 0.981 RESID 69 (K): CA 59.921 59.921 59.100 0.821 RESID 69 (K): CB 32.607 32.607 31.860 0.747 RESID 69 (K): H 7.665 7.665 8.352 -0.687 RESID 70 (Q): N 118.748 118.748 119.987 -1.239 RESID 70 (Q): HA 3.855 3.855 4.022 -0.167 RESID 70 (Q): C 179.131 179.131 178.137 0.994 RESID 70 (Q): CA 58.252 58.252 58.542 -0.290 RESID 70 (Q): CB 28.677 28.677 28.038 0.639 RESID 70 (Q): H 7.787 7.787 8.111 -0.324 RESID 71 (W): N 118.896 118.896 119.640 -0.744 RESID 71 (W): HA 4.043 4.043 4.292 -0.249 RESID 71 (W): C 178.679 178.679 178.767 -0.088 RESID 71 (W): CA 61.949 61.949 60.118 1.831 RESID 71 (W): CB 28.244 28.244 29.176 -0.932 RESID 71 (W): H 8.374 8.374 8.499 -0.125 RESID 72 (R): N 122.698 122.698 117.265 5.433 RESID 72 (R): HA 3.819 3.819 4.045 -0.226 RESID 72 (R): C 178.561 178.561 177.796 0.765 RESID 72 (R): CA 61.032 61.032 59.166 1.866 RESID 72 (R): CB 30.269 30.269 29.933 0.336 RESID 72 (R): H 8.808 8.808 8.131 0.677 RESID 73 (K): N 116.946 116.946 117.217 -0.271 RESID 73 (K): HA 4.180 4.180 4.549 -0.369 RESID 73 (K): C 179.622 179.622 177.671 1.951 RESID 73 (K): CA 59.535 59.535 58.505 1.030 RESID 73 (K): CB 31.715 31.715 33.591 -1.876 RESID 73 (K): H 7.380 7.380 7.844 -0.464 RESID 74 (N): N 116.434 116.434 120.572 -4.138 RESID 74 (N): HA 4.277 4.277 4.534 -0.257 RESID 74 (N): C 178.148 178.148 177.631 0.517 RESID 74 (N): CA 55.863 55.863 56.493 -0.630 RESID 74 (N): CB 38.034 38.034 38.176 -0.142 RESID 74 (N): H 8.309 8.309 8.624 -0.315 RESID 75 (L): N 118.967 118.967 120.447 -1.480 RESID 75 (L): HA 4.125 4.125 4.292 -0.167 RESID 75 (L): C 180.251 180.251 178.686 1.565 RESID 75 (L): CA 58.827 58.827 59.246 -0.419 RESID 75 (L): CB 40.984 40.984 41.787 -0.803 RESID 75 (L): H 8.635 8.635 8.308 0.327 RESID 76 (W): N 118.544 118.544 119.295 -0.751 RESID 76 (W): HA 4.579 4.579 4.263 0.316 RESID 76 (W): C 180.900 180.900 179.072 1.828 RESID 76 (W): CA 61.416 61.416 59.860 1.556 RESID 76 (W): CB 29.098 29.098 29.491 -0.393 RESID 76 (W): H 8.006 8.006 7.694 0.312 RESID 77 (I): N 121.982 121.982 119.719 2.263 RESID 77 (I): HA 3.831 3.831 3.681 0.150 RESID 77 (I): C 181.254 181.254 177.854 3.400 RESID 77 (I): CA 66.041 66.041 65.568 0.473 RESID 77 (I): CB 37.350 37.350 38.010 -0.660 RESID 77 (I): H 8.893 8.893 8.449 0.444 RESID 78 (F): N 123.458 123.458 121.032 2.426 RESID 78 (F): HA 4.044 4.044 4.274 -0.230 RESID 78 (F): C 177.618 177.618 177.309 0.309 RESID 78 (F): CA 63.080 63.080 61.474 1.606 RESID 78 (F): CB 38.710 38.710 38.888 -0.178 RESID 78 (F): H 8.753 8.753 8.381 0.372 RESID 79 (V): N 117.726 117.726 118.198 -0.472 RESID 79 (V): HA 3.479 3.479 3.415 0.064 RESID 79 (V): C 178.876 178.876 178.467 0.409 RESID 79 (V): CA 66.813 66.813 66.554 0.259 RESID 79 (V): CB 31.572 31.572 31.543 0.029 RESID 79 (V): H 8.232 8.232 8.499 -0.267 RESID 80 (S): N 114.568 114.568 115.301 -0.733 RESID 80 (S): HA 4.339 4.339 4.313 0.026 RESID 80 (S): C 176.261 176.261 176.581 -0.320 RESID 80 (S): CA 61.337 61.337 61.049 0.288 RESID 80 (S): CB 62.712 62.712 62.997 -0.285 RESID 80 (S): H 8.353 8.353 8.360 -0.007 RESID 81 (K): N 121.180 121.180 120.480 0.700 RESID 81 (K): HA 4.198 4.198 4.074 0.124 RESID 81 (K): C 178.305 178.305 177.630 0.675 RESID 81 (K): CA 57.104 57.104 58.650 -1.546 RESID 81 (K): CB 30.659 30.659 32.481 -1.822 RESID 81 (K): H 7.481 7.481 7.451 0.030 RESID 82 (F): N 117.950 117.950 117.267 0.683 RESID 82 (F): HA 4.397 4.397 4.637 -0.240 RESID 82 (F): C 174.787 174.787 175.314 -0.527 RESID 82 (F): CA 58.398 58.398 58.042 0.356 RESID 82 (F): CB 38.937 38.937 38.086 0.851 RESID 82 (F): H 8.256 8.256 7.726 0.530 RESID 83 (T): N 109.995 109.995 111.262 -1.267 RESID 83 (T): HA 4.988 4.988 4.646 0.342 RESID 83 (T): C 174.138 174.138 173.366 0.772 RESID 83 (T): CA 59.609 59.609 60.238 -0.629 RESID 83 (T): CB 71.080 71.080 71.275 -0.195 RESID 83 (T): H 7.665 7.665 7.345 0.320 RESID 84 (E): N 119.416 119.416 121.033 -1.617 RESID 84 (E): HA 4.395 4.395 4.175 0.220 RESID 84 (E): C 177.912 177.912 176.212 1.700 RESID 84 (E): CA 56.496 56.496 57.719 -1.223 RESID 84 (E): CB 29.522 29.522 29.855 -0.333 RESID 84 (E): H 8.409 8.409 8.743 -0.334 RESID 85 (F): N 120.265 120.265 120.582 -0.317 RESID 85 (F): HA 4.891 4.891 4.550 0.341 RESID 85 (F): C 175.809 175.809 175.469 0.340 RESID 85 (F): CA 56.109 56.109 57.490 -1.381 RESID 85 (F): CB 41.188 41.188 39.222 1.966 RESID 85 (F): H 8.210 8.210 7.376 0.834 RESID 86 (D): N 118.128 118.128 124.865 -6.737 RESID 86 (D): HA 4.736 4.736 4.684 0.052 RESID 86 (D): C 176.986 176.986 177.360 -0.374 RESID 86 (D): CA 53.183 53.183 55.960 -2.777 RESID 86 (D): CB 42.533 42.533 42.359 0.173 RESID 86 (D): H 8.119 8.119 8.673 -0.554 RESID 87 (A): N 121.912 121.912 124.924 -3.012 RESID 87 (A): HA 3.989 3.989 3.947 0.042 RESID 87 (A): C 180.378 180.378 178.779 1.599 RESID 87 (A): CA 56.075 56.075 55.092 0.983 RESID 87 (A): CB 20.207 20.207 18.819 1.388 RESID 87 (A): H 8.757 8.757 8.511 0.246 RESID 88 (R): N 117.072 117.072 115.819 1.253 RESID 88 (R): HA 3.956 3.956 4.053 -0.097 RESID 88 (R): C 179.975 179.975 177.515 2.460 RESID 88 (R): CA 59.252 59.252 58.416 0.836 RESID 88 (R): CB 29.613 29.613 29.468 0.145 RESID 88 (R): H 8.147 8.147 8.461 -0.314 RESID 89 (K): N 121.809 121.809 120.513 1.296 RESID 89 (K): HA 3.909 3.909 4.155 -0.246 RESID 89 (K): C 179.505 179.505 178.647 0.858 RESID 89 (K): CA 58.986 58.986 58.019 0.967 RESID 89 (K): CB 32.334 32.334 32.255 0.079 RESID 89 (K): H 8.022 8.022 7.788 0.234 RESID 90 (L): N 118.429 118.429 120.282 -1.853 RESID 90 (L): HA 3.744 3.744 3.763 -0.019 RESID 90 (L): C 178.069 178.069 178.043 0.026 RESID 90 (L): CA 58.043 58.043 58.277 -0.234 RESID 90 (L): CB 42.462 42.462 41.680 0.782 RESID 90 (L): H 8.139 8.139 8.618 -0.479 RESID 91 (H): N 117.214 117.214 116.843 0.371 RESID 91 (H): HA 3.979 3.979 3.562 0.417 RESID 91 (H): C 178.069 178.069 177.228 0.841 RESID 91 (H): CA 58.178 58.178 58.829 -0.651 RESID 91 (H): CB 29.428 29.428 29.400 0.028 RESID 91 (H): H 7.379 7.379 7.216 0.163 RESID 92 (K): N 118.466 118.466 119.519 -1.053 RESID 92 (K): HA 3.635 3.635 4.004 -0.369 RESID 92 (K): C 180.310 180.310 179.060 1.250 RESID 92 (K): CA 59.924 59.924 59.191 0.733 RESID 92 (K): CB 32.365 32.365 32.357 0.008 RESID 92 (K): H 7.599 7.599 7.515 0.084 RESID 93 (L): N 120.752 120.752 121.186 -0.434 RESID 93 (L): HA 3.983 3.983 3.868 0.115 RESID 93 (L): C 181.269 181.269 178.504 2.765 RESID 93 (L): CA 58.000 58.000 57.641 0.359 RESID 93 (L): CB 42.339 42.339 41.541 0.798 RESID 93 (L): H 8.351 8.351 8.359 -0.008 RESID 94 (Y): N 122.311 122.311 120.325 1.986 RESID 94 (Y): HA 4.136 4.136 4.008 0.128 RESID 94 (Y): C 176.789 176.789 177.352 -0.563 RESID 94 (Y): CA 61.300 61.300 61.942 -0.642 RESID 94 (Y): CB 38.578 38.578 38.338 0.240 RESID 94 (Y): H 8.290 8.290 8.807 -0.517 RESID 95 (K): N 117.851 117.851 118.662 -0.811 RESID 95 (K): HA 3.426 3.426 3.689 -0.263 RESID 95 (K): C 180.684 180.684 178.990 1.694 RESID 95 (K): CA 59.379 59.379 60.232 -0.853 RESID 95 (K): CB 31.248 31.248 32.282 -1.034 RESID 95 (K): H 8.180 8.180 8.306 -0.126 RESID 96 (H): N 117.611 117.611 117.897 -0.286 RESID 96 (H): HA 4.213 4.213 4.189 0.024 RESID 96 (H): C 178.266 178.266 177.552 0.714 RESID 96 (H): CA 59.274 59.274 59.773 -0.499 RESID 96 (H): CB 30.203 30.203 29.338 0.865 RESID 96 (H): H 8.049 8.049 8.260 -0.211 RESID 97 (A): N 122.617 122.617 122.277 0.340 RESID 97 (A): HA 4.091 4.091 4.018 0.073 RESID 97 (A): C 181.352 181.352 179.298 2.054 RESID 97 (A): CA 54.645 54.645 55.122 -0.477 RESID 97 (A): CB 17.769 17.769 18.163 -0.394 RESID 97 (A): H 8.104 8.104 7.971 0.133 RESID 98 (I): N 111.626 111.626 118.876 -7.250 RESID 98 (I): HA 4.109 4.109 3.467 0.642 RESID 98 (I): C 178.561 178.561 177.593 0.968 RESID 98 (I): CA 62.730 62.730 64.593 -1.863 RESID 98 (I): CB 37.646 37.646 37.963 -0.317 RESID 98 (I): H 7.636 7.636 7.794 -0.158 RESID 99 (K): N 124.158 124.158 118.694 5.464 RESID 99 (K): HA 4.045 4.045 3.921 0.124 RESID 99 (K): C 179.111 179.111 178.981 0.130 RESID 99 (K): CA 59.070 59.070 58.580 0.490 RESID 99 (K): CB 32.172 32.172 31.777 0.395 RESID 99 (K): H 7.359 7.359 8.180 -0.821 RESID 100 (K): N 118.333 118.333 119.415 -1.082 RESID 100 (K): HA 4.143 4.143 4.011 0.132 RESID 100 (K): C 179.111 179.111 178.961 0.150 RESID 100 (K): CA 57.212 57.212 58.826 -1.614 RESID 100 (K): CB 31.742 31.742 32.480 -0.738 RESID 100 (K): H 7.937 7.937 7.703 0.234 RESID 101 (R): N 121.125 121.125 117.058 4.067 RESID 101 (R): HA 4.129 4.129 4.214 -0.085 RESID 101 (R): C 178.541 178.541 176.967 1.574 RESID 101 (R): CA 58.166 58.166 56.544 1.622 RESID 101 (R): CB 30.591 30.591 30.233 0.358 RESID 101 (R): H 7.895 7.895 7.980 -0.085 RESID 102 (Q): N 119.756 119.756 114.551 5.205 RESID 102 (Q): HA 4.207 4.207 3.886 0.321 RESID 102 (Q): C 178.129 178.129 175.002 3.127 RESID 102 (Q): CA 56.912 56.912 57.570 -0.658 RESID 102 (Q): CB 28.921 28.921 27.433 1.488 RESID 102 (Q): H 8.167 8.167 8.071 0.096 RESID 103 (E): N 120.553 120.553 118.217 2.336 RESID 103 (E): HA 4.200 4.200 4.334 -0.134 RESID 103 (E): C 178.286 178.286 174.883 3.403 RESID 103 (E): CA 57.505 57.505 56.660 0.845 RESID 103 (E): CB 29.924 29.924 30.305 -0.381 RESID 103 (E): H 8.189 8.189 7.648 0.541 RESID 104 (S): N 115.381 115.381 116.569 -1.188 RESID 104 (S): HA 4.431 4.431 4.449 -0.018 RESID 104 (S): C 175.750 175.750 174.160 1.590 RESID 104 (S): CA 59.154 59.154 58.664 0.490 RESID 104 (S): CB 63.456 63.456 64.178 -0.722 RESID 104 (S): H 8.099 8.099 8.573 -0.474 RESID 105 (Q): N 121.635 121.635 120.061 1.574 RESID 105 (Q): HA 4.335 4.335 4.039 0.296 RESID 105 (Q): C 177.008 177.008 174.213 2.795 RESID 105 (Q): CA 56.053 56.053 57.150 -1.097 RESID 105 (Q): CB 29.128 29.128 28.487 0.641 RESID 105 (Q): H 8.170 8.170 8.404 -0.234 RESID 106 (Q): N 120.850 120.850 118.571 2.279 RESID 106 (Q): HA 4.331 4.331 4.488 -0.157 RESID 106 (Q): C 176.713 176.713 174.810 1.903 RESID 106 (Q): CA 55.951 55.951 55.072 0.879 RESID 106 (Q): CB 29.254 29.254 30.704 -1.450 RESID 106 (Q): H 8.281 8.281 8.409 -0.128 RESID 107 (N): N 120.271 120.271 118.242 2.029 RESID 107 (N): HA 4.790 4.790 4.440 0.350 RESID 107 (N): C 175.337 175.337 174.871 0.466 RESID 107 (N): CA 53.353 53.353 53.569 -0.216 RESID 107 (N): CB 39.094 39.094 37.866 1.228 RESID 107 (N): H 8.434 8.434 8.847 -0.413 N HA C CA CB H RESID 3 (L): 2.217 0.368 2.007 0.310 0.893 0.697 RESID 4 (G): 4.200 ----- 1.543 0.736 ----- 0.165 RESID 5 (S): 1.413 0.217 1.331 -1.146 0.900 -0.153 RESID 6 (L): -0.453 0.062 2.328 -0.237 0.239 0.165 RESID 7 (D): 0.207 -0.015 -0.810 -0.656 -0.897 -0.084 RESID 8 (Q): -1.460 0.099 2.013 0.059 -0.463 0.003 RESID 9 (K): 2.452 0.026 1.384 -0.244 1.006 -0.071 RESID 10 (T): 1.938 -0.347 0.907 1.612 -0.784 0.487 RESID 11 (F): 0.902 -0.205 0.455 1.519 0.440 0.266 RESID 12 (S): -1.142 0.092 1.102 1.135 0.425 0.496 RESID 13 (I): 1.227 0.067 1.819 1.973 1.807 -0.485 RESID 14 (C): 0.227 -0.306 -0.826 3.387 1.021 0.146 RESID 15 (K): -2.043 -0.493 1.922 0.226 0.193 0.895 RESID 16 (E): 2.363 0.009 1.777 0.648 -0.456 -0.323 RESID 17 (R): -1.700 -0.119 1.024 0.409 -0.450 0.480 RESID 18 (M): -5.550 0.122 1.367 -1.634 -0.497 -0.542 RESID 19 (R): 1.441 -0.380 0.405 1.516 -0.523 -0.815 RESID 20 (P): ----- 0.127 ----- 0.458 0.721 ----- RESID 21 (V): -7.872 0.772 -0.621 -2.646 0.717 -0.468 RESID 22 (K): 0.701 -0.009 0.426 0.114 0.303 -0.206 RESID 23 (A): -0.942 0.083 1.704 -0.064 0.005 0.495 RESID 24 (A): 0.117 0.087 0.806 0.132 -0.290 -0.690 RESID 25 (L): -1.288 -0.341 0.799 -0.076 -0.791 -0.329 RESID 26 (K): -2.832 0.136 0.214 -1.009 -0.247 -0.545 RESID 27 (Q): -1.174 -0.037 0.187 -1.761 1.376 -0.875 RESID 28 (L): 3.476 -0.111 -0.631 0.800 0.041 0.082 RESID 29 (D): -2.413 0.258 0.113 -2.438 0.834 0.298 RESID 30 (R): -0.459 -0.156 -0.299 -0.015 -0.737 -0.312 RESID 31 (P): ----- -0.355 ----- 0.659 -0.318 ----- RESID 32 (E): 1.308 -0.002 1.460 -0.142 0.033 0.209 RESID 33 (K): 1.303 -0.223 2.177 0.509 -1.693 -0.276 RESID 34 (G): 1.174 ----- 1.425 0.069 ----- 0.536 RESID 35 (L): 0.395 -0.295 2.109 0.965 -0.799 -0.128 RESID 36 (S): 2.756 -0.144 0.290 0.300 0.616 0.648 RESID 37 (E): 0.775 -0.083 0.927 1.117 -0.248 0.045 RESID 38 (R): -1.644 -0.081 1.674 0.475 0.121 0.026 RESID 39 (E): 1.225 0.015 1.330 -0.937 1.645 -0.849 RESID 40 (Q): 2.882 0.032 1.142 0.755 0.120 1.219 RESID 41 (L): 0.685 0.173 1.876 0.259 0.124 0.068 RESID 42 (E): 1.713 0.288 1.038 -0.373 -0.148 0.019 RESID 43 (H): -0.680 0.292 1.452 -0.467 -0.634 -0.084 RESID 44 (T): 2.664 -0.187 2.428 0.344 0.215 0.180 RESID 45 (R): -0.025 -0.288 0.075 1.213 1.239 0.641 RESID 46 (Q): -2.756 -0.043 2.253 0.666 -0.557 0.024 RESID 47 (C): -0.335 0.051 0.423 0.422 -0.749 -0.323 RESID 48 (L): -2.426 0.032 1.313 -0.216 0.166 0.196 RESID 49 (I): 3.681 -0.113 0.555 1.538 0.974 -0.235 RESID 50 (K): -1.496 0.103 2.539 0.668 0.653 0.100 RESID 51 (I): -0.359 -0.175 0.605 0.064 1.172 -0.135 RESID 52 (G): 1.509 ----- 2.718 0.397 ----- 0.758 RESID 53 (D): 0.936 -0.054 2.348 0.806 -1.733 0.480 RESID 54 (H): 1.226 0.101 1.327 0.667 1.691 -0.217 RESID 55 (I): 2.178 -0.218 0.526 1.832 -0.019 -0.290 RESID 56 (T): -0.075 -0.035 3.787 0.357 0.254 0.351 RESID 57 (E): 0.269 -0.040 2.339 0.292 -0.193 -0.710 RESID 58 (C): 0.601 0.045 1.314 -0.021 -0.057 0.004 RESID 59 (L): -1.486 -0.134 0.297 -0.448 -0.195 -0.262 RESID 60 (K): -0.804 0.049 0.664 0.197 0.598 -0.525 RESID 61 (E): -3.265 -0.015 -0.005 -0.926 0.123 -0.325 RESID 62 (Y): 1.386 0.222 -0.592 -0.799 1.335 0.375 RESID 63 (T): -2.220 0.154 0.860 0.046 0.113 0.231 RESID 64 (N): 0.994 0.248 0.312 -1.199 0.283 -0.262 RESID 65 (P): ----- 0.053 ----- 0.126 0.518 ----- RESID 66 (E): -0.548 0.225 1.524 -0.742 0.382 -0.627 RESID 67 (Q): 2.359 0.213 0.386 -0.151 0.734 -0.469 RESID 68 (I): 1.489 -0.440 -0.106 1.647 1.472 -0.436 RESID 69 (K): -2.514 -0.101 0.981 0.821 0.747 -0.687 RESID 70 (Q): -1.239 -0.167 0.994 -0.290 0.639 -0.324 RESID 71 (W): -0.744 -0.249 -0.088 1.831 -0.932 -0.125 RESID 72 (R): 5.433 -0.226 0.765 1.866 0.336 0.677 RESID 73 (K): -0.271 -0.369 1.951 1.030 -1.876 -0.464 RESID 74 (N): -4.138 -0.257 0.517 -0.630 -0.142 -0.315 RESID 75 (L): -1.480 -0.167 1.565 -0.419 -0.803 0.327 RESID 76 (W): -0.751 0.316 1.828 1.556 -0.393 0.312 RESID 77 (I): 2.263 0.150 3.400 0.473 -0.660 0.444 RESID 78 (F): 2.426 -0.230 0.309 1.606 -0.178 0.372 RESID 79 (V): -0.472 0.064 0.409 0.259 0.029 -0.267 RESID 80 (S): -0.733 0.026 -0.320 0.288 -0.285 -0.007 RESID 81 (K): 0.700 0.124 0.675 -1.546 -1.822 0.030 RESID 82 (F): 0.683 -0.240 -0.527 0.356 0.851 0.530 RESID 83 (T): -1.267 0.342 0.772 -0.629 -0.195 0.320 RESID 84 (E): -1.617 0.220 1.700 -1.223 -0.333 -0.334 RESID 85 (F): -0.317 0.341 0.340 -1.381 1.966 0.834 RESID 86 (D): -6.737 0.052 -0.374 -2.777 0.173 -0.554 RESID 87 (A): -3.012 0.042 1.599 0.983 1.388 0.246 RESID 88 (R): 1.253 -0.097 2.460 0.836 0.145 -0.314 RESID 89 (K): 1.296 -0.246 0.858 0.967 0.079 0.234 RESID 90 (L): -1.853 -0.019 0.026 -0.234 0.782 -0.479 RESID 91 (H): 0.371 0.417 0.841 -0.651 0.028 0.163 RESID 92 (K): -1.053 -0.369 1.250 0.733 0.008 0.084 RESID 93 (L): -0.434 0.115 2.765 0.359 0.798 -0.008 RESID 94 (Y): 1.986 0.128 -0.563 -0.642 0.240 -0.517 RESID 95 (K): -0.811 -0.263 1.694 -0.853 -1.034 -0.126 RESID 96 (H): -0.286 0.024 0.714 -0.499 0.865 -0.211 RESID 97 (A): 0.340 0.073 2.054 -0.477 -0.394 0.133 RESID 98 (I): -7.250 0.642 0.968 -1.863 -0.317 -0.158 RESID 99 (K): 5.464 0.124 0.130 0.490 0.395 -0.821 RESID 100 (K): -1.082 0.132 0.150 -1.614 -0.738 0.234 RESID 101 (R): 4.067 -0.085 1.574 1.622 0.358 -0.085 RESID 102 (Q): 5.205 0.321 3.127 -0.658 1.488 0.096 RESID 103 (E): 2.336 -0.134 3.403 0.845 -0.381 0.541 RESID 104 (S): -1.188 -0.018 1.590 0.490 -0.722 -0.474 RESID 105 (Q): 1.574 0.296 2.795 -1.097 0.641 -0.234 RESID 106 (Q): 2.279 -0.157 1.903 0.879 -1.450 -0.128 RESID 107 (N): 2.029 0.350 0.466 -0.216 1.228 -0.413 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 102 Average Difference: -0.092 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 109 Average Difference: 0.001 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 103 Average Difference: -1.092 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 106 Average Difference: -0.132 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 103 Average Difference: -0.124 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 102 Average Difference: 0.027 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.644 -0.199 RESID 2 (P): C 178.089 178.089 176.589 1.500 RESID 2 (P): CA 63.306 63.306 63.110 0.196 RESID 2 (P): CB 32.468 32.468 32.343 0.125 RESID 3 (L): N 122.239 122.239 117.859 4.380 RESID 3 (L): HA 4.297 4.297 4.016 0.281 RESID 3 (L): C 178.876 178.876 175.549 3.327 RESID 3 (L): CA 55.529 55.529 55.291 0.238 RESID 3 (L): CB 42.150 42.150 40.418 1.732 RESID 3 (L): H 8.522 8.522 7.995 0.527 RESID 4 (G): N 109.572 109.572 105.780 3.792 RESID 4 (G): C 174.630 174.630 173.097 1.533 RESID 4 (G): CA 45.333 45.333 45.038 0.294 RESID 4 (G): H 8.349 8.349 7.654 0.695 RESID 5 (S): N 115.481 115.481 118.896 -3.415 RESID 5 (S): HA 4.513 4.513 4.606 -0.093 RESID 5 (S): C 174.667 174.667 172.810 1.857 RESID 5 (S): CA 57.801 57.801 58.619 -0.818 RESID 5 (S): CB 64.536 64.536 63.709 0.827 RESID 5 (S): H 8.119 8.119 8.507 -0.388 RESID 6 (L): N 121.895 121.895 126.004 -4.109 RESID 6 (L): HA 4.654 4.654 4.703 -0.049 RESID 6 (L): C 177.932 177.932 175.872 2.060 RESID 6 (L): CA 53.922 53.922 54.647 -0.725 RESID 6 (L): CB 44.606 44.606 45.355 -0.750 RESID 6 (L): H 8.319 8.319 8.031 0.288 RESID 7 (D): N 121.978 121.978 122.256 -0.278 RESID 7 (D): HA 4.606 4.606 4.617 -0.011 RESID 7 (D): C 176.477 176.477 177.698 -1.221 RESID 7 (D): CA 53.218 53.218 54.327 -1.109 RESID 7 (D): CB 40.958 40.958 42.776 -1.818 RESID 7 (D): H 8.318 8.318 8.272 0.046 RESID 8 (Q): N 119.885 119.885 121.471 -1.586 RESID 8 (Q): HA 4.086 4.086 3.989 0.097 RESID 8 (Q): C 179.710 179.710 178.153 1.557 RESID 8 (Q): CA 59.825 59.825 59.160 0.665 RESID 8 (Q): CB 28.484 28.484 28.654 -0.170 RESID 8 (Q): H 8.746 8.746 8.758 -0.012 RESID 9 (K): N 120.863 120.863 119.951 0.912 RESID 9 (K): HA 4.197 4.197 4.205 -0.008 RESID 9 (K): C 180.333 180.333 178.584 1.749 RESID 9 (K): CA 59.374 59.374 59.733 -0.359 RESID 9 (K): CB 31.957 31.957 32.170 -0.213 RESID 9 (K): H 8.454 8.454 8.126 0.328 RESID 10 (T): N 118.654 118.654 116.272 2.382 RESID 10 (T): HA 3.985 3.985 4.235 -0.250 RESID 10 (T): C 177.904 177.904 176.414 1.490 RESID 10 (T): CA 67.618 67.618 66.849 0.769 RESID 10 (T): CB 67.523 67.523 68.363 -0.840 RESID 10 (T): H 8.531 8.531 7.967 0.564 RESID 11 (F): N 123.876 123.876 122.530 1.346 RESID 11 (F): HA 3.994 3.994 4.177 -0.183 RESID 11 (F): C 177.676 177.676 177.110 0.566 RESID 11 (F): CA 63.219 63.219 61.487 1.732 RESID 11 (F): CB 39.346 39.346 39.129 0.217 RESID 11 (F): H 9.296 9.296 8.672 0.624 RESID 12 (S): N 114.219 114.219 115.487 -1.268 RESID 12 (S): HA 4.151 4.151 4.066 0.085 RESID 12 (S): C 177.922 177.922 177.059 0.863 RESID 12 (S): CA 62.899 62.899 62.170 0.729 RESID 12 (S): CB 63.194 63.194 63.110 0.084 RESID 12 (S): H 8.306 8.306 7.782 0.524 RESID 13 (I): N 123.613 123.613 121.992 1.621 RESID 13 (I): HA 3.837 3.837 3.883 -0.046 RESID 13 (I): C 179.563 179.563 178.035 1.528 RESID 13 (I): CA 65.100 65.100 64.894 0.205 RESID 13 (I): CB 38.310 38.310 37.948 0.362 RESID 13 (I): H 7.897 7.897 8.154 -0.257 RESID 14 (C): N 118.125 118.125 118.686 -0.561 RESID 14 (C): HA 3.551 3.551 3.571 -0.020 RESID 14 (C): C 176.010 176.010 176.346 -0.336 RESID 14 (C): CA 64.572 64.572 63.863 0.709 RESID 14 (C): CB 26.721 26.721 26.302 0.419 RESID 14 (C): H 8.329 8.329 8.073 0.256 RESID 15 (K): N 118.532 118.532 118.562 -0.030 RESID 15 (K): HA 3.149 3.149 3.710 -0.561 RESID 15 (K): C 179.846 179.846 177.911 1.935 RESID 15 (K): CA 59.732 59.732 59.142 0.590 RESID 15 (K): CB 32.092 32.092 31.953 0.139 RESID 15 (K): H 8.025 8.025 6.945 1.080 RESID 16 (E): N 118.138 118.138 117.276 0.862 RESID 16 (E): HA 4.027 4.027 4.017 0.010 RESID 16 (E): C 180.959 180.959 179.055 1.904 RESID 16 (E): CA 59.142 59.142 58.375 0.767 RESID 16 (E): CB 29.113 29.113 29.656 -0.543 RESID 16 (E): H 7.403 7.403 7.356 0.047 RESID 17 (R): N 117.969 117.969 118.378 -0.409 RESID 17 (R): HA 4.063 4.063 4.008 0.055 RESID 17 (R): C 179.544 179.544 178.577 0.967 RESID 17 (R): CA 58.155 58.155 58.086 0.069 RESID 17 (R): CB 29.967 29.967 30.388 -0.421 RESID 17 (R): H 8.325 8.325 7.857 0.468 RESID 18 (M): N 113.332 113.332 119.431 -6.099 RESID 18 (M): HA 4.561 4.561 4.396 0.165 RESID 18 (M): C 176.890 176.890 175.616 1.274 RESID 18 (M): CA 53.377 53.377 54.316 -0.939 RESID 18 (M): CB 29.724 29.724 30.138 -0.414 RESID 18 (M): H 7.718 7.718 8.018 -0.300 RESID 19 (R): N 123.288 123.288 120.884 2.404 RESID 19 (R): HA 4.151 4.151 4.521 -0.370 RESID 19 (R): C 176.556 176.556 176.779 -0.223 RESID 19 (R): CA 61.133 61.133 59.208 1.925 RESID 19 (R): CB 28.258 28.258 28.167 0.091 RESID 19 (R): H 7.152 7.152 7.946 -0.794 RESID 20 (P): HA 4.343 4.343 4.272 0.071 RESID 20 (P): CA 65.997 65.997 65.314 0.683 RESID 20 (P): CB 31.840 31.840 31.166 0.674 RESID 21 (V): N 105.802 105.802 112.196 -6.394 RESID 21 (V): HA 4.821 4.821 4.038 0.783 RESID 21 (V): C 176.261 176.261 176.959 -0.698 RESID 21 (V): CA 59.103 59.103 61.489 -2.385 RESID 21 (V): CB 30.856 30.856 30.783 0.073 RESID 21 (V): H 7.352 7.352 7.658 -0.306 RESID 22 (K): N 122.802 122.802 121.803 0.999 RESID 22 (K): HA 3.764 3.764 3.798 -0.034 RESID 22 (K): C 178.758 178.758 178.164 0.594 RESID 22 (K): CA 60.332 60.332 60.234 0.098 RESID 22 (K): CB 32.214 32.214 32.119 0.095 RESID 22 (K): H 7.640 7.640 7.624 0.016 RESID 23 (A): N 120.067 120.067 120.258 -0.191 RESID 23 (A): HA 4.075 4.075 4.119 -0.044 RESID 23 (A): C 180.998 180.998 179.520 1.478 RESID 23 (A): CA 55.159 55.159 54.861 0.298 RESID 23 (A): CB 17.914 17.914 17.949 -0.035 RESID 23 (A): H 8.571 8.571 8.410 0.161 RESID 24 (A): N 121.068 121.068 122.284 -1.216 RESID 24 (A): HA 4.162 4.162 4.271 -0.109 RESID 24 (A): C 180.271 180.271 179.857 0.414 RESID 24 (A): CA 54.756 54.756 54.429 0.327 RESID 24 (A): CB 18.193 18.193 18.249 -0.056 RESID 24 (A): H 7.320 7.320 7.498 -0.178 RESID 25 (L): N 117.214 117.214 119.293 -2.079 RESID 25 (L): HA 3.711 3.711 3.793 -0.083 RESID 25 (L): C 179.524 179.524 179.665 -0.141 RESID 25 (L): CA 57.951 57.951 58.404 -0.453 RESID 25 (L): CB 40.630 40.630 41.449 -0.819 RESID 25 (L): H 7.698 7.698 8.069 -0.371 RESID 26 (K): N 116.336 116.336 118.883 -2.547 RESID 26 (K): HA 4.163 4.163 4.005 0.158 RESID 26 (K): C 179.308 179.308 178.985 0.323 RESID 26 (K): CA 58.414 58.414 59.907 -1.493 RESID 26 (K): CB 32.166 32.166 32.346 -0.180 RESID 26 (K): H 7.675 7.675 7.979 -0.304 RESID 27 (Q): N 116.118 116.118 118.654 -2.536 RESID 27 (Q): HA 4.275 4.275 4.080 0.195 RESID 27 (Q): C 178.679 178.679 178.063 0.616 RESID 27 (Q): CA 56.807 56.807 58.661 -1.854 RESID 27 (Q): CB 30.020 30.020 28.563 1.457 RESID 27 (Q): H 7.520 7.520 8.121 -0.601 RESID 28 (L): N 121.335 121.335 116.967 4.368 RESID 28 (L): HA 4.153 4.153 4.307 -0.154 RESID 28 (L): C 178.168 178.168 177.191 0.977 RESID 28 (L): CA 58.042 58.042 55.458 2.584 RESID 28 (L): CB 41.911 41.911 41.139 0.772 RESID 28 (L): H 7.506 7.506 7.643 -0.137 RESID 29 (D): N 117.486 117.486 119.999 -2.513 RESID 29 (D): HA 4.914 4.914 4.757 0.157 RESID 29 (D): C 176.772 176.772 175.750 1.022 RESID 29 (D): CA 54.126 54.126 55.563 -1.437 RESID 29 (D): CB 42.715 42.715 43.636 -0.921 RESID 29 (D): H 8.120 8.120 7.998 0.122 RESID 30 (R): N 119.107 119.107 121.077 -1.970 RESID 30 (R): HA 4.761 4.761 4.814 -0.053 RESID 30 (R): C 173.824 173.824 174.033 -0.209 RESID 30 (R): CA 53.231 53.231 53.065 0.166 RESID 30 (R): CB 31.311 31.311 31.869 -0.558 RESID 30 (R): H 7.701 7.701 8.512 -0.811 RESID 31 (P): HA 4.266 4.266 4.600 -0.334 RESID 31 (P): CA 62.945 62.945 62.250 0.695 RESID 31 (P): CB 32.014 32.014 32.861 -0.847 RESID 32 (E): N 122.391 122.391 120.056 2.335 RESID 32 (E): HA 4.188 4.188 4.014 0.174 RESID 32 (E): C 177.401 177.401 176.384 1.017 RESID 32 (E): CA 56.389 56.389 57.785 -1.396 RESID 32 (E): CB 30.188 30.188 29.682 0.506 RESID 32 (E): H 8.454 8.454 8.542 -0.088 RESID 33 (K): N 123.127 123.127 117.722 5.405 RESID 33 (K): HA 4.176 4.176 4.234 -0.058 RESID 33 (K): C 178.482 178.482 175.152 3.330 RESID 33 (K): CA 57.127 57.127 57.225 -0.098 RESID 33 (K): CB 32.640 32.640 31.139 1.501 RESID 33 (K): H 8.338 8.338 8.095 0.243 RESID 34 (G): N 109.507 109.507 106.956 2.551 RESID 34 (G): C 175.475 175.475 173.320 2.155 RESID 34 (G): CA 45.318 45.318 44.968 0.350 RESID 34 (G): H 8.643 8.643 8.336 0.307 RESID 35 (L): N 120.392 120.392 120.500 -0.108 RESID 35 (L): HA 4.515 4.515 4.592 -0.077 RESID 35 (L): C 178.797 178.797 176.457 2.340 RESID 35 (L): CA 54.449 54.449 52.528 1.921 RESID 35 (L): CB 43.116 43.116 44.103 -0.987 RESID 35 (L): H 7.480 7.480 7.377 0.103 RESID 36 (S): N 118.629 118.629 115.407 3.222 RESID 36 (S): HA 4.471 4.471 4.574 -0.103 RESID 36 (S): C 175.632 175.632 175.421 0.211 RESID 36 (S): CA 57.814 57.814 57.610 0.204 RESID 36 (S): CB 64.678 64.678 64.847 -0.169 RESID 36 (S): H 8.838 8.838 8.084 0.754 RESID 37 (E): N 122.722 122.722 121.932 0.790 RESID 37 (E): HA 4.014 4.014 4.074 -0.060 RESID 37 (E): C 179.976 179.976 178.855 1.121 RESID 37 (E): CA 60.578 60.578 60.014 0.564 RESID 37 (E): CB 29.349 29.349 29.522 -0.173 RESID 37 (E): H 9.018 9.018 8.973 0.045 RESID 38 (R): N 118.418 118.418 119.770 -1.352 RESID 38 (R): HA 4.113 4.113 4.099 0.014 RESID 38 (R): C 180.212 180.212 178.451 1.761 RESID 38 (R): CA 59.448 59.448 59.023 0.425 RESID 38 (R): CB 29.807 29.807 30.169 -0.362 RESID 38 (R): H 8.509 8.509 7.732 0.777 RESID 39 (E): N 119.730 119.730 119.800 -0.070 RESID 39 (E): HA 4.090 4.090 3.990 0.100 RESID 39 (E): C 180.529 180.529 179.233 1.296 RESID 39 (E): CA 58.893 58.893 59.657 -0.764 RESID 39 (E): CB 30.557 30.557 29.131 1.426 RESID 39 (E): H 7.761 7.761 7.767 -0.006 RESID 40 (Q): N 121.665 121.665 118.421 3.244 RESID 40 (Q): HA 4.044 4.044 4.083 -0.039 RESID 40 (Q): C 179.760 179.760 178.597 1.163 RESID 40 (Q): CA 59.370 59.370 58.755 0.614 RESID 40 (Q): CB 28.488 28.488 28.421 0.067 RESID 40 (Q): H 8.871 8.871 8.256 0.615 RESID 41 (L): N 121.002 121.002 120.837 0.165 RESID 41 (L): HA 4.227 4.227 4.052 0.175 RESID 41 (L): C 180.841 180.841 179.195 1.646 RESID 41 (L): CA 58.290 58.290 57.988 0.302 RESID 41 (L): CB 41.601 41.601 41.352 0.249 RESID 41 (L): H 8.140 8.140 7.638 0.502 RESID 42 (E): N 119.818 119.818 118.612 1.206 RESID 42 (E): HA 4.234 4.234 3.957 0.277 RESID 42 (E): C 179.603 179.603 178.759 0.844 RESID 42 (E): CA 58.910 58.910 59.578 -0.668 RESID 42 (E): CB 28.967 28.967 29.623 -0.657 RESID 42 (E): H 7.894 7.894 8.405 -0.511 RESID 43 (H): N 119.964 119.964 119.010 0.954 RESID 43 (H): HA 4.421 4.421 4.263 0.158 RESID 43 (H): C 179.140 179.140 177.487 1.653 RESID 43 (H): CA 59.813 59.813 59.802 0.011 RESID 43 (H): CB 29.444 29.444 30.238 -0.794 RESID 43 (H): H 8.437 8.437 8.731 -0.294 RESID 44 (T): N 117.768 117.768 115.386 2.382 RESID 44 (T): HA 3.884 3.884 4.032 -0.148 RESID 44 (T): C 179.008 179.008 176.810 2.198 RESID 44 (T): CA 67.603 67.603 67.386 0.217 RESID 44 (T): CB 68.981 68.981 68.302 0.679 RESID 44 (T): H 8.589 8.589 8.280 0.309 RESID 45 (R): N 121.750 121.750 121.765 -0.015 RESID 45 (R): HA 3.879 3.879 4.040 -0.161 RESID 45 (R): C 178.817 178.817 178.804 0.013 RESID 45 (R): CA 60.859 60.859 59.905 0.954 RESID 45 (R): CB 30.716 30.716 29.657 1.059 RESID 45 (R): H 8.255 8.255 7.597 0.658 RESID 46 (Q): N 116.576 116.576 118.984 -2.408 RESID 46 (Q): HA 4.024 4.024 3.999 0.025 RESID 46 (Q): C 181.018 181.018 178.641 2.377 RESID 46 (Q): CA 59.575 59.575 59.118 0.457 RESID 46 (Q): CB 27.755 27.755 28.568 -0.813 RESID 46 (Q): H 8.328 8.328 8.262 0.066 RESID 47 (C): N 118.569 118.569 118.033 0.536 RESID 47 (C): HA 4.083 4.083 3.987 0.096 RESID 47 (C): C 177.244 177.244 177.122 0.122 RESID 47 (C): CA 64.104 64.104 64.567 -0.463 RESID 47 (C): CB 27.063 27.063 27.337 -0.274 RESID 47 (C): H 8.029 8.029 8.522 -0.493 RESID 48 (L): N 119.873 119.873 121.249 -1.376 RESID 48 (L): HA 4.069 4.069 3.918 0.151 RESID 48 (L): C 179.839 179.839 179.068 0.771 RESID 48 (L): CA 58.313 58.313 58.509 -0.196 RESID 48 (L): CB 42.225 42.225 42.101 0.124 RESID 48 (L): H 8.539 8.539 8.362 0.177 RESID 49 (I): N 119.523 119.523 116.199 3.324 RESID 49 (I): HA 3.970 3.970 4.001 -0.031 RESID 49 (I): C 178.188 178.188 177.791 0.397 RESID 49 (I): CA 66.211 66.211 65.203 1.008 RESID 49 (I): CB 37.995 37.995 37.513 0.482 RESID 49 (I): H 8.516 8.516 8.179 0.337 RESID 50 (K): N 118.622 118.622 120.617 -1.995 RESID 50 (K): HA 4.193 4.193 4.116 0.077 RESID 50 (K): C 181.391 181.391 179.248 2.143 RESID 50 (K): CA 59.547 59.547 59.871 -0.324 RESID 50 (K): CB 32.590 32.590 32.097 0.492 RESID 50 (K): H 7.522 7.522 7.461 0.061 RESID 51 (I): N 119.288 119.288 119.614 -0.326 RESID 51 (I): HA 3.449 3.449 3.523 -0.074 RESID 51 (I): C 178.384 178.384 177.788 0.596 RESID 51 (I): CA 65.767 65.767 65.543 0.224 RESID 51 (I): CB 38.980 38.980 37.754 1.226 RESID 51 (I): H 8.107 8.107 8.120 -0.013 RESID 52 (G): N 108.211 108.211 106.682 1.529 RESID 52 (G): C 178.168 178.168 175.219 2.949 RESID 52 (G): CA 47.064 47.064 46.450 0.614 RESID 52 (G): H 9.224 9.224 8.016 1.208 RESID 53 (D): N 124.013 124.013 122.851 1.162 RESID 53 (D): HA 4.534 4.534 4.500 0.034 RESID 53 (D): C 179.976 179.976 178.214 1.762 RESID 53 (D): CA 57.628 57.628 56.903 0.725 RESID 53 (D): CB 39.282 39.282 41.047 -1.765 RESID 53 (D): H 9.091 9.091 7.994 1.097 RESID 54 (H): N 121.598 121.598 119.361 2.237 RESID 54 (H): HA 4.406 4.406 4.288 0.118 RESID 54 (H): C 178.982 178.982 177.863 1.119 RESID 54 (H): CA 60.460 60.460 59.819 0.641 RESID 54 (H): CB 31.567 31.567 29.586 1.981 RESID 54 (H): H 7.664 7.664 8.084 -0.420 RESID 55 (I): N 121.892 121.892 120.261 1.631 RESID 55 (I): HA 3.184 3.184 3.416 -0.232 RESID 55 (I): C 178.188 178.188 177.604 0.584 RESID 55 (I): CA 67.677 67.677 65.485 2.192 RESID 55 (I): CB 37.244 37.244 37.371 -0.127 RESID 55 (I): H 8.255 8.255 8.321 -0.066 RESID 56 (T): N 115.458 115.458 116.000 -0.542 RESID 56 (T): HA 3.759 3.759 3.879 -0.120 RESID 56 (T): C 180.195 180.195 177.079 3.116 RESID 56 (T): CA 67.551 67.551 67.022 0.529 RESID 56 (T): CB 68.756 68.756 68.322 0.434 RESID 56 (T): H 8.047 8.047 7.758 0.289 RESID 57 (E): N 121.544 121.544 120.607 0.937 RESID 57 (E): HA 3.954 3.954 4.029 -0.075 RESID 57 (E): C 180.979 180.979 178.353 2.626 RESID 57 (E): CA 59.379 59.379 58.825 0.554 RESID 57 (E): CB 28.740 28.740 29.336 -0.596 RESID 57 (E): H 7.591 7.591 8.268 -0.677 RESID 58 (C): N 118.970 118.970 117.444 1.526 RESID 58 (C): HA 3.940 3.940 4.043 -0.103 RESID 58 (C): C 178.089 178.089 177.141 0.948 RESID 58 (C): CA 63.222 63.222 63.132 0.090 RESID 58 (C): CB 26.562 26.562 27.838 -1.276 RESID 58 (C): H 8.206 8.206 7.704 0.502 RESID 59 (L): N 116.873 116.873 120.188 -3.315 RESID 59 (L): HA 4.251 4.251 3.969 0.282 RESID 59 (L): C 179.033 179.033 178.874 0.159 RESID 59 (L): CA 56.039 56.039 57.329 -1.290 RESID 59 (L): CB 41.037 41.037 41.525 -0.488 RESID 59 (L): H 7.726 7.726 8.153 -0.427 RESID 60 (K): N 117.911 117.911 118.157 -0.246 RESID 60 (K): HA 4.131 4.131 4.027 0.104 RESID 60 (K): C 177.912 177.912 177.357 0.555 RESID 60 (K): CA 58.537 58.537 58.566 -0.029 RESID 60 (K): CB 32.390 32.390 31.874 0.516 RESID 60 (K): H 7.298 7.298 7.822 -0.524 RESID 61 (E): N 115.507 115.507 117.475 -1.968 RESID 61 (E): HA 3.889 3.889 4.004 -0.115 RESID 61 (E): C 176.576 176.576 176.959 -0.383 RESID 61 (E): CA 57.051 57.051 57.655 -0.604 RESID 61 (E): CB 29.734 29.734 29.892 -0.158 RESID 61 (E): H 7.084 7.084 7.432 -0.348 RESID 62 (Y): N 118.581 118.581 117.119 1.462 RESID 62 (Y): HA 4.706 4.706 4.620 0.086 RESID 62 (Y): C 175.935 175.935 175.935 0.000 RESID 62 (Y): CA 57.147 57.147 58.072 -0.924 RESID 62 (Y): CB 40.385 40.385 39.176 1.209 RESID 62 (Y): H 7.387 7.387 7.279 0.108 RESID 63 (T): N 109.064 109.064 115.450 -6.386 RESID 63 (T): HA 4.507 4.507 4.448 0.059 RESID 63 (T): C 175.888 175.888 175.259 0.629 RESID 63 (T): CA 61.684 61.684 62.114 -0.430 RESID 63 (T): CB 70.092 70.092 69.675 0.417 RESID 63 (T): H 8.471 8.471 8.661 -0.190 RESID 64 (N): N 123.204 123.204 121.628 1.576 RESID 64 (N): HA 5.171 5.171 5.088 0.083 RESID 64 (N): C 175.495 175.495 174.835 0.660 RESID 64 (N): CA 51.137 51.137 51.611 -0.474 RESID 64 (N): CB 39.680 39.680 38.986 0.694 RESID 64 (N): H 7.993 7.993 7.824 0.169 RESID 65 (P): HA 4.270 4.270 4.242 0.028 RESID 65 (P): CA 65.692 65.692 65.868 -0.176 RESID 65 (P): CB 32.399 32.399 32.065 0.334 RESID 66 (E): N 118.060 118.060 118.895 -0.835 RESID 66 (E): HA 4.132 4.132 4.068 0.064 RESID 66 (E): C 180.409 180.409 179.146 1.263 RESID 66 (E): CA 59.374 59.374 59.935 -0.561 RESID 66 (E): CB 28.803 28.803 29.045 -0.242 RESID 66 (E): H 8.297 8.297 8.799 -0.502 RESID 67 (Q): N 120.531 120.531 118.779 1.752 RESID 67 (Q): HA 4.167 4.167 4.001 0.166 RESID 67 (Q): C 179.072 179.072 178.593 0.479 RESID 67 (Q): CA 58.828 58.828 59.138 -0.310 RESID 67 (Q): CB 29.243 29.243 28.456 0.787 RESID 67 (Q): H 7.738 7.738 8.194 -0.456 RESID 68 (I): N 119.632 119.632 117.996 1.636 RESID 68 (I): HA 3.548 3.548 3.990 -0.442 RESID 68 (I): C 178.109 178.109 178.182 -0.073 RESID 68 (I): CA 66.597 66.597 64.495 2.102 RESID 68 (I): CB 38.939 38.939 37.291 1.648 RESID 68 (I): H 7.956 7.956 8.041 -0.085 RESID 69 (K): N 117.236 117.236 120.164 -2.928 RESID 69 (K): HA 3.929 3.929 3.974 -0.045 RESID 69 (K): C 180.271 180.271 179.023 1.248 RESID 69 (K): CA 59.921 59.921 60.022 -0.101 RESID 69 (K): CB 32.607 32.607 32.055 0.552 RESID 69 (K): H 7.665 7.665 8.276 -0.611 RESID 70 (Q): N 118.748 118.748 119.670 -0.922 RESID 70 (Q): HA 3.855 3.855 3.949 -0.094 RESID 70 (Q): C 179.131 179.131 178.052 1.079 RESID 70 (Q): CA 58.252 58.252 59.191 -0.939 RESID 70 (Q): CB 28.677 28.677 28.676 0.001 RESID 70 (Q): H 7.787 7.787 8.081 -0.294 RESID 71 (W): N 118.896 118.896 119.247 -0.351 RESID 71 (W): HA 4.043 4.043 4.336 -0.293 RESID 71 (W): C 178.679 178.679 178.769 -0.090 RESID 71 (W): CA 61.949 61.949 60.400 1.549 RESID 71 (W): CB 28.244 28.244 29.394 -1.150 RESID 71 (W): H 8.374 8.374 8.551 -0.177 RESID 72 (R): N 122.698 122.698 119.629 3.069 RESID 72 (R): HA 3.819 3.819 4.008 -0.189 RESID 72 (R): C 178.561 178.561 178.427 0.134 RESID 72 (R): CA 61.032 61.032 59.981 1.051 RESID 72 (R): CB 30.269 30.269 30.108 0.161 RESID 72 (R): H 8.808 8.808 8.345 0.463 RESID 73 (K): N 116.946 116.946 118.879 -1.933 RESID 73 (K): HA 4.180 4.180 4.155 0.025 RESID 73 (K): C 179.622 179.622 179.206 0.416 RESID 73 (K): CA 59.535 59.535 59.896 -0.361 RESID 73 (K): CB 31.715 31.715 32.156 -0.441 RESID 73 (K): H 7.380 7.380 7.701 -0.321 RESID 74 (N): N 116.434 116.434 118.847 -2.413 RESID 74 (N): HA 4.277 4.277 4.606 -0.329 RESID 74 (N): C 178.148 178.148 178.069 0.079 RESID 74 (N): CA 55.863 55.863 56.154 -0.291 RESID 74 (N): CB 38.034 38.034 38.231 -0.197 RESID 74 (N): H 8.309 8.309 8.306 0.003 RESID 75 (L): N 118.967 118.967 120.651 -1.684 RESID 75 (L): HA 4.125 4.125 4.091 0.034 RESID 75 (L): C 180.251 180.251 178.595 1.656 RESID 75 (L): CA 58.827 58.827 58.278 0.549 RESID 75 (L): CB 40.984 40.984 41.514 -0.530 RESID 75 (L): H 8.635 8.635 8.488 0.147 RESID 76 (W): N 118.544 118.544 119.604 -1.060 RESID 76 (W): HA 4.579 4.579 4.262 0.317 RESID 76 (W): C 180.900 180.900 179.004 1.896 RESID 76 (W): CA 61.416 61.416 61.194 0.222 RESID 76 (W): CB 29.098 29.098 29.533 -0.435 RESID 76 (W): H 8.006 8.006 7.501 0.505 RESID 77 (I): N 121.982 121.982 118.712 3.270 RESID 77 (I): HA 3.831 3.831 3.773 0.058 RESID 77 (I): C 181.254 181.254 178.053 3.201 RESID 77 (I): CA 66.041 66.041 65.150 0.891 RESID 77 (I): CB 37.350 37.350 37.996 -0.646 RESID 77 (I): H 8.893 8.893 8.765 0.128 RESID 78 (F): N 123.458 123.458 121.223 2.235 RESID 78 (F): HA 4.044 4.044 4.288 -0.244 RESID 78 (F): C 177.618 177.618 176.823 0.795 RESID 78 (F): CA 63.080 63.080 61.688 1.392 RESID 78 (F): CB 38.710 38.710 39.318 -0.608 RESID 78 (F): H 8.753 8.753 8.172 0.581 RESID 79 (V): N 117.726 117.726 117.215 0.511 RESID 79 (V): HA 3.479 3.479 3.384 0.095 RESID 79 (V): C 178.876 178.876 178.605 0.271 RESID 79 (V): CA 66.813 66.813 65.323 1.490 RESID 79 (V): CB 31.572 31.572 31.033 0.539 RESID 79 (V): H 8.232 8.232 8.066 0.166 RESID 80 (S): N 114.568 114.568 117.081 -2.513 RESID 80 (S): HA 4.339 4.339 4.483 -0.144 RESID 80 (S): C 176.261 176.261 176.598 -0.337 RESID 80 (S): CA 61.337 61.337 62.101 -0.764 RESID 80 (S): CB 62.712 62.712 63.115 -0.403 RESID 80 (S): H 8.353 8.353 8.689 -0.336 RESID 81 (K): N 121.180 121.180 118.363 2.817 RESID 81 (K): HA 4.198 4.198 4.375 -0.177 RESID 81 (K): C 178.305 178.305 177.872 0.433 RESID 81 (K): CA 57.104 57.104 57.559 -0.455 RESID 81 (K): CB 30.659 30.659 31.211 -0.552 RESID 81 (K): H 7.481 7.481 7.577 -0.096 RESID 82 (F): N 117.950 117.950 118.212 -0.262 RESID 82 (F): HA 4.397 4.397 4.318 0.079 RESID 82 (F): C 174.787 174.787 176.645 -1.858 RESID 82 (F): CA 58.398 58.398 60.602 -2.204 RESID 82 (F): CB 38.937 38.937 39.106 -0.169 RESID 82 (F): H 8.256 8.256 8.043 0.213 RESID 83 (T): N 109.995 109.995 111.939 -1.944 RESID 83 (T): HA 4.988 4.988 4.490 0.498 RESID 83 (T): C 174.138 174.138 174.886 -0.748 RESID 83 (T): CA 59.609 59.609 59.830 -0.221 RESID 83 (T): CB 71.080 71.080 71.397 -0.317 RESID 83 (T): H 7.665 7.665 7.481 0.184 RESID 84 (E): N 119.416 119.416 120.640 -1.224 RESID 84 (E): HA 4.395 4.395 4.180 0.215 RESID 84 (E): C 177.912 177.912 176.697 1.215 RESID 84 (E): CA 56.496 56.496 57.662 -1.166 RESID 84 (E): CB 29.522 29.522 29.755 -0.233 RESID 84 (E): H 8.409 8.409 8.756 -0.347 RESID 85 (F): N 120.265 120.265 120.192 0.073 RESID 85 (F): HA 4.891 4.891 4.621 0.270 RESID 85 (F): C 175.809 175.809 174.699 1.110 RESID 85 (F): CA 56.109 56.109 56.125 -0.016 RESID 85 (F): CB 41.188 41.188 39.102 2.086 RESID 85 (F): H 8.210 8.210 7.351 0.859 RESID 86 (D): N 118.128 118.128 124.578 -6.450 RESID 86 (D): HA 4.736 4.736 4.612 0.124 RESID 86 (D): C 176.986 176.986 177.368 -0.382 RESID 86 (D): CA 53.183 53.183 54.556 -1.373 RESID 86 (D): CB 42.533 42.533 42.998 -0.465 RESID 86 (D): H 8.119 8.119 8.464 -0.345 RESID 87 (A): N 121.912 121.912 126.621 -4.709 RESID 87 (A): HA 3.989 3.989 4.004 -0.015 RESID 87 (A): C 180.378 180.378 179.819 0.559 RESID 87 (A): CA 56.075 56.075 55.140 0.935 RESID 87 (A): CB 20.207 20.207 18.797 1.410 RESID 87 (A): H 8.757 8.757 8.491 0.266 RESID 88 (R): N 117.072 117.072 117.627 -0.555 RESID 88 (R): HA 3.956 3.956 4.076 -0.120 RESID 88 (R): C 179.975 179.975 179.313 0.662 RESID 88 (R): CA 59.252 59.252 58.803 0.449 RESID 88 (R): CB 29.613 29.613 29.717 -0.104 RESID 88 (R): H 8.147 8.147 8.783 -0.636 RESID 89 (K): N 121.809 121.809 120.940 0.869 RESID 89 (K): HA 3.909 3.909 4.014 -0.105 RESID 89 (K): C 179.505 179.505 178.539 0.966 RESID 89 (K): CA 58.986 58.986 59.395 -0.409 RESID 89 (K): CB 32.334 32.334 31.980 0.354 RESID 89 (K): H 8.022 8.022 7.913 0.109 RESID 90 (L): N 118.429 118.429 120.368 -1.939 RESID 90 (L): HA 3.744 3.744 3.749 -0.005 RESID 90 (L): C 178.069 178.069 177.871 0.198 RESID 90 (L): CA 58.043 58.043 58.460 -0.417 RESID 90 (L): CB 42.462 42.462 41.895 0.567 RESID 90 (L): H 8.139 8.139 8.596 -0.457 RESID 91 (H): N 117.214 117.214 115.592 1.622 RESID 91 (H): HA 3.979 3.979 3.262 0.717 RESID 91 (H): C 178.069 178.069 176.835 1.234 RESID 91 (H): CA 58.178 58.178 58.960 -0.782 RESID 91 (H): CB 29.428 29.428 28.658 0.770 RESID 91 (H): H 7.379 7.379 7.859 -0.480 RESID 92 (K): N 118.466 118.466 120.029 -1.563 RESID 92 (K): HA 3.635 3.635 3.330 0.305 RESID 92 (K): C 180.310 180.310 178.383 1.927 RESID 92 (K): CA 59.924 59.924 58.200 1.724 RESID 92 (K): CB 32.365 32.365 31.652 0.713 RESID 92 (K): H 7.599 7.599 7.093 0.506 RESID 93 (L): N 120.752 120.752 121.819 -1.067 RESID 93 (L): HA 3.983 3.983 3.861 0.122 RESID 93 (L): C 181.269 181.269 178.981 2.288 RESID 93 (L): CA 58.000 58.000 58.982 -0.982 RESID 93 (L): CB 42.339 42.339 41.345 0.994 RESID 93 (L): H 8.351 8.351 8.336 0.015 RESID 94 (Y): N 122.311 122.311 119.480 2.831 RESID 94 (Y): HA 4.136 4.136 3.971 0.165 RESID 94 (Y): C 176.789 176.789 177.412 -0.623 RESID 94 (Y): CA 61.300 61.300 61.712 -0.412 RESID 94 (Y): CB 38.578 38.578 38.452 0.126 RESID 94 (Y): H 8.290 8.290 8.413 -0.123 RESID 95 (K): N 117.851 117.851 118.951 -1.100 RESID 95 (K): HA 3.426 3.426 3.537 -0.111 RESID 95 (K): C 180.684 180.684 178.839 1.845 RESID 95 (K): CA 59.379 59.379 59.622 -0.243 RESID 95 (K): CB 31.248 31.248 32.166 -0.918 RESID 95 (K): H 8.180 8.180 8.014 0.166 RESID 96 (H): N 117.611 117.611 116.984 0.627 RESID 96 (H): HA 4.213 4.213 4.273 -0.060 RESID 96 (H): C 178.266 178.266 177.500 0.766 RESID 96 (H): CA 59.274 59.274 58.692 0.582 RESID 96 (H): CB 30.203 30.203 29.338 0.865 RESID 96 (H): H 8.049 8.049 8.213 -0.164 RESID 97 (A): N 122.617 122.617 122.777 -0.160 RESID 97 (A): HA 4.091 4.091 4.061 0.030 RESID 97 (A): C 181.352 181.352 179.746 1.606 RESID 97 (A): CA 54.645 54.645 54.934 -0.289 RESID 97 (A): CB 17.769 17.769 18.308 -0.539 RESID 97 (A): H 8.104 8.104 7.944 0.160 RESID 98 (I): N 111.626 111.626 118.853 -7.227 RESID 98 (I): HA 4.109 4.109 3.632 0.477 RESID 98 (I): C 178.561 178.561 177.386 1.175 RESID 98 (I): CA 62.730 62.730 62.970 -0.240 RESID 98 (I): CB 37.646 37.646 37.799 -0.153 RESID 98 (I): H 7.636 7.636 8.017 -0.381 RESID 99 (K): N 124.158 124.158 119.652 4.506 RESID 99 (K): HA 4.045 4.045 4.053 -0.008 RESID 99 (K): C 179.111 179.111 178.655 0.456 RESID 99 (K): CA 59.070 59.070 59.091 -0.021 RESID 99 (K): CB 32.172 32.172 32.117 0.055 RESID 99 (K): H 7.359 7.359 7.975 -0.616 RESID 100 (K): N 118.333 118.333 117.373 0.960 RESID 100 (K): HA 4.143 4.143 4.029 0.114 RESID 100 (K): C 179.111 179.111 178.023 1.088 RESID 100 (K): CA 57.212 57.212 58.754 -1.542 RESID 100 (K): CB 31.742 31.742 32.533 -0.791 RESID 100 (K): H 7.937 7.937 8.007 -0.070 RESID 101 (R): N 121.125 121.125 114.800 6.325 RESID 101 (R): HA 4.129 4.129 4.427 -0.298 RESID 101 (R): C 178.541 178.541 176.914 1.627 RESID 101 (R): CA 58.166 58.166 56.323 1.843 RESID 101 (R): CB 30.591 30.591 31.715 -1.124 RESID 101 (R): H 7.895 7.895 7.601 0.294 RESID 102 (Q): N 119.756 119.756 119.858 -0.102 RESID 102 (Q): HA 4.207 4.207 4.440 -0.233 RESID 102 (Q): C 178.129 178.129 174.737 3.392 RESID 102 (Q): CA 56.912 56.912 55.697 1.215 RESID 102 (Q): CB 28.921 28.921 30.078 -1.157 RESID 102 (Q): H 8.167 8.167 8.077 0.090 RESID 103 (E): N 120.553 120.553 122.956 -2.403 RESID 103 (E): HA 4.200 4.200 4.338 -0.138 RESID 103 (E): C 178.286 178.286 176.368 1.918 RESID 103 (E): CA 57.505 57.505 56.633 0.872 RESID 103 (E): CB 29.924 29.924 30.328 -0.404 RESID 103 (E): H 8.189 8.189 8.449 -0.260 RESID 104 (S): N 115.381 115.381 114.073 1.308 RESID 104 (S): HA 4.431 4.431 4.740 -0.309 RESID 104 (S): C 175.750 175.750 174.131 1.619 RESID 104 (S): CA 59.154 59.154 57.425 1.729 RESID 104 (S): CB 63.456 63.456 64.060 -0.604 RESID 104 (S): H 8.099 8.099 8.426 -0.327 RESID 105 (Q): N 121.635 121.635 120.211 1.424 RESID 105 (Q): HA 4.335 4.335 4.433 -0.098 RESID 105 (Q): C 177.008 177.008 176.030 0.978 RESID 105 (Q): CA 56.053 56.053 56.407 -0.354 RESID 105 (Q): CB 29.128 29.128 29.416 -0.288 RESID 105 (Q): H 8.170 8.170 8.707 -0.537 RESID 106 (Q): N 120.850 120.850 118.103 2.747 RESID 106 (Q): HA 4.331 4.331 4.111 0.220 RESID 106 (Q): C 176.713 176.713 174.736 1.977 RESID 106 (Q): CA 55.951 55.951 57.357 -1.406 RESID 106 (Q): CB 29.254 29.254 27.213 2.041 RESID 106 (Q): H 8.281 8.281 8.471 -0.190 RESID 107 (N): N 120.271 120.271 118.192 2.079 RESID 107 (N): HA 4.790 4.790 4.873 -0.083 RESID 107 (N): C 175.337 175.337 174.676 0.661 RESID 107 (N): CA 53.353 53.353 53.001 0.352 RESID 107 (N): CB 39.094 39.094 39.170 -0.076 RESID 107 (N): H 8.434 8.434 8.610 -0.176 N HA C CA CB H RESID 3 (L): 4.380 0.281 3.327 0.238 1.732 0.527 RESID 4 (G): 3.792 ----- 1.533 0.294 ----- 0.695 RESID 5 (S): -3.415 -0.093 1.857 -0.818 0.827 -0.388 RESID 6 (L): -4.109 -0.049 2.060 -0.725 -0.750 0.288 RESID 7 (D): -0.278 -0.011 -1.221 -1.109 -1.818 0.046 RESID 8 (Q): -1.586 0.097 1.557 0.665 -0.170 -0.012 RESID 9 (K): 0.912 -0.008 1.749 -0.359 -0.213 0.328 RESID 10 (T): 2.382 -0.250 1.490 0.769 -0.840 0.564 RESID 11 (F): 1.346 -0.183 0.566 1.732 0.217 0.624 RESID 12 (S): -1.268 0.085 0.863 0.729 0.084 0.524 RESID 13 (I): 1.621 -0.046 1.528 0.205 0.362 -0.257 RESID 14 (C): -0.561 -0.020 -0.336 0.709 0.419 0.256 RESID 15 (K): -0.030 -0.561 1.935 0.590 0.139 1.080 RESID 16 (E): 0.862 0.010 1.904 0.767 -0.543 0.047 RESID 17 (R): -0.409 0.055 0.967 0.069 -0.421 0.468 RESID 18 (M): -6.099 0.165 1.274 -0.939 -0.414 -0.300 RESID 19 (R): 2.404 -0.370 -0.223 1.925 0.091 -0.794 RESID 20 (P): ----- 0.071 ----- 0.683 0.674 ----- RESID 21 (V): -6.394 0.783 -0.698 -2.385 0.073 -0.306 RESID 22 (K): 0.999 -0.034 0.594 0.098 0.095 0.016 RESID 23 (A): -0.191 -0.044 1.478 0.298 -0.035 0.161 RESID 24 (A): -1.216 -0.109 0.414 0.327 -0.056 -0.178 RESID 25 (L): -2.079 -0.083 -0.141 -0.453 -0.819 -0.371 RESID 26 (K): -2.547 0.158 0.323 -1.493 -0.180 -0.304 RESID 27 (Q): -2.536 0.195 0.616 -1.854 1.457 -0.601 RESID 28 (L): 4.368 -0.154 0.977 2.584 0.772 -0.137 RESID 29 (D): -2.513 0.157 1.022 -1.437 -0.921 0.122 RESID 30 (R): -1.970 -0.053 -0.209 0.166 -0.558 -0.811 RESID 31 (P): ----- -0.334 ----- 0.695 -0.847 ----- RESID 32 (E): 2.335 0.174 1.017 -1.396 0.506 -0.088 RESID 33 (K): 5.405 -0.058 3.330 -0.098 1.501 0.243 RESID 34 (G): 2.551 ----- 2.155 0.350 ----- 0.307 RESID 35 (L): -0.108 -0.077 2.340 1.921 -0.987 0.103 RESID 36 (S): 3.222 -0.103 0.211 0.204 -0.169 0.754 RESID 37 (E): 0.790 -0.060 1.121 0.564 -0.173 0.045 RESID 38 (R): -1.352 0.014 1.761 0.425 -0.362 0.777 RESID 39 (E): -0.070 0.100 1.296 -0.764 1.426 -0.006 RESID 40 (Q): 3.244 -0.039 1.163 0.614 0.067 0.615 RESID 41 (L): 0.165 0.175 1.646 0.302 0.249 0.502 RESID 42 (E): 1.206 0.277 0.844 -0.668 -0.657 -0.511 RESID 43 (H): 0.954 0.158 1.653 0.011 -0.794 -0.294 RESID 44 (T): 2.382 -0.148 2.198 0.217 0.679 0.309 RESID 45 (R): -0.015 -0.161 0.013 0.954 1.059 0.658 RESID 46 (Q): -2.408 0.025 2.377 0.457 -0.813 0.066 RESID 47 (C): 0.536 0.096 0.122 -0.463 -0.274 -0.493 RESID 48 (L): -1.376 0.151 0.771 -0.196 0.124 0.177 RESID 49 (I): 3.324 -0.031 0.397 1.008 0.482 0.337 RESID 50 (K): -1.995 0.077 2.143 -0.324 0.492 0.061 RESID 51 (I): -0.326 -0.074 0.596 0.224 1.226 -0.013 RESID 52 (G): 1.529 ----- 2.949 0.614 ----- 1.208 RESID 53 (D): 1.162 0.034 1.762 0.725 -1.765 1.097 RESID 54 (H): 2.237 0.118 1.119 0.641 1.981 -0.420 RESID 55 (I): 1.631 -0.232 0.584 2.192 -0.127 -0.066 RESID 56 (T): -0.542 -0.120 3.116 0.529 0.434 0.289 RESID 57 (E): 0.937 -0.075 2.626 0.554 -0.596 -0.677 RESID 58 (C): 1.526 -0.103 0.948 0.090 -1.276 0.502 RESID 59 (L): -3.315 0.282 0.159 -1.290 -0.488 -0.427 RESID 60 (K): -0.246 0.104 0.555 -0.029 0.516 -0.524 RESID 61 (E): -1.968 -0.115 -0.383 -0.604 -0.158 -0.348 RESID 62 (Y): 1.462 0.086 0.000 -0.924 1.209 0.108 RESID 63 (T): -6.386 0.059 0.629 -0.430 0.417 -0.190 RESID 64 (N): 1.576 0.083 0.660 -0.474 0.694 0.169 RESID 65 (P): ----- 0.028 ----- -0.176 0.334 ----- RESID 66 (E): -0.835 0.064 1.263 -0.561 -0.242 -0.502 RESID 67 (Q): 1.752 0.166 0.479 -0.310 0.787 -0.456 RESID 68 (I): 1.636 -0.442 -0.073 2.102 1.648 -0.085 RESID 69 (K): -2.928 -0.045 1.248 -0.101 0.552 -0.611 RESID 70 (Q): -0.922 -0.094 1.079 -0.939 0.001 -0.294 RESID 71 (W): -0.351 -0.293 -0.090 1.549 -1.150 -0.177 RESID 72 (R): 3.069 -0.189 0.134 1.051 0.161 0.463 RESID 73 (K): -1.933 0.025 0.416 -0.361 -0.441 -0.321 RESID 74 (N): -2.413 -0.329 0.079 -0.291 -0.197 0.003 RESID 75 (L): -1.684 0.034 1.656 0.549 -0.530 0.147 RESID 76 (W): -1.060 0.317 1.896 0.222 -0.435 0.505 RESID 77 (I): 3.270 0.058 3.201 0.891 -0.646 0.128 RESID 78 (F): 2.235 -0.244 0.795 1.392 -0.608 0.581 RESID 79 (V): 0.511 0.095 0.271 1.490 0.539 0.166 RESID 80 (S): -2.513 -0.144 -0.337 -0.764 -0.403 -0.336 RESID 81 (K): 2.817 -0.177 0.433 -0.455 -0.552 -0.096 RESID 82 (F): -0.262 0.079 -1.858 -2.204 -0.169 0.213 RESID 83 (T): -1.944 0.498 -0.748 -0.221 -0.317 0.184 RESID 84 (E): -1.224 0.215 1.215 -1.166 -0.233 -0.347 RESID 85 (F): 0.073 0.270 1.110 -0.016 2.086 0.859 RESID 86 (D): -6.450 0.124 -0.382 -1.373 -0.465 -0.345 RESID 87 (A): -4.709 -0.015 0.559 0.935 1.410 0.266 RESID 88 (R): -0.555 -0.120 0.662 0.449 -0.104 -0.636 RESID 89 (K): 0.869 -0.105 0.966 -0.409 0.354 0.109 RESID 90 (L): -1.939 -0.005 0.198 -0.417 0.567 -0.457 RESID 91 (H): 1.622 0.717 1.234 -0.782 0.770 -0.480 RESID 92 (K): -1.563 0.305 1.927 1.724 0.713 0.506 RESID 93 (L): -1.067 0.122 2.288 -0.982 0.994 0.015 RESID 94 (Y): 2.831 0.165 -0.623 -0.412 0.126 -0.123 RESID 95 (K): -1.100 -0.111 1.845 -0.243 -0.918 0.166 RESID 96 (H): 0.627 -0.060 0.766 0.582 0.865 -0.164 RESID 97 (A): -0.160 0.030 1.606 -0.289 -0.539 0.160 RESID 98 (I): -7.227 0.477 1.175 -0.240 -0.153 -0.381 RESID 99 (K): 4.506 -0.008 0.456 -0.021 0.055 -0.616 RESID 100 (K): 0.960 0.114 1.088 -1.542 -0.791 -0.070 RESID 101 (R): 6.325 -0.298 1.627 1.843 -1.124 0.294 RESID 102 (Q): -0.102 -0.233 3.392 1.215 -1.157 0.090 RESID 103 (E): -2.403 -0.138 1.918 0.872 -0.404 -0.260 RESID 104 (S): 1.308 -0.309 1.619 1.729 -0.604 -0.327 RESID 105 (Q): 1.424 -0.098 0.978 -0.354 -0.288 -0.537 RESID 106 (Q): 2.747 0.220 1.977 -1.406 2.041 -0.190 RESID 107 (N): 2.079 -0.083 0.661 0.352 -0.076 -0.176 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 102 Average Difference: 0.007 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 109 Average Difference: -0.002 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 103 Average Difference: -1.036 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 106 Average Difference: -0.094 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.793 ppm Count: 103 Average Difference: -0.042 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 102 Average Difference: -0.024 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.445 -0.000 RESID 2 (P): C 178.089 178.089 176.516 1.573 RESID 2 (P): CA 63.306 63.306 62.918 0.388 RESID 2 (P): CB 32.468 32.468 32.344 0.124 RESID 3 (L): N 122.239 122.239 116.528 5.711 RESID 3 (L): HA 4.297 4.297 3.834 0.463 RESID 3 (L): C 178.876 178.876 177.369 1.507 RESID 3 (L): CA 55.529 55.529 56.114 -0.584 RESID 3 (L): CB 42.150 42.150 40.531 1.619 RESID 3 (L): H 8.522 8.522 7.576 0.946 RESID 4 (G): N 109.572 109.572 104.856 4.716 RESID 4 (G): C 174.630 174.630 174.091 0.539 RESID 4 (G): CA 45.333 45.333 44.715 0.618 RESID 4 (G): H 8.349 8.349 8.345 0.004 RESID 5 (S): N 115.481 115.481 116.930 -1.449 RESID 5 (S): HA 4.513 4.513 4.499 0.014 RESID 5 (S): C 174.667 174.667 174.043 0.624 RESID 5 (S): CA 57.801 57.801 58.205 -0.404 RESID 5 (S): CB 64.536 64.536 63.745 0.791 RESID 5 (S): H 8.119 8.119 7.981 0.138 RESID 6 (L): N 121.895 121.895 126.332 -4.437 RESID 6 (L): HA 4.654 4.654 4.520 0.134 RESID 6 (L): C 177.932 177.932 176.307 1.625 RESID 6 (L): CA 53.922 53.922 54.135 -0.213 RESID 6 (L): CB 44.606 44.606 42.654 1.952 RESID 6 (L): H 8.319 8.319 8.517 -0.198 RESID 7 (D): N 121.978 121.978 124.734 -2.756 RESID 7 (D): HA 4.606 4.606 4.749 -0.143 RESID 7 (D): C 176.477 176.477 176.983 -0.506 RESID 7 (D): CA 53.218 53.218 53.111 0.107 RESID 7 (D): CB 40.958 40.958 43.705 -2.747 RESID 7 (D): H 8.318 8.318 8.236 0.082 RESID 8 (Q): N 119.885 119.885 119.487 0.398 RESID 8 (Q): HA 4.086 4.086 4.058 0.028 RESID 8 (Q): C 179.710 179.710 178.085 1.625 RESID 8 (Q): CA 59.825 59.825 59.456 0.369 RESID 8 (Q): CB 28.484 28.484 28.744 -0.260 RESID 8 (Q): H 8.746 8.746 8.710 0.036 RESID 9 (K): N 120.863 120.863 118.810 2.053 RESID 9 (K): HA 4.197 4.197 4.250 -0.053 RESID 9 (K): C 180.333 180.333 178.373 1.960 RESID 9 (K): CA 59.374 59.374 59.694 -0.320 RESID 9 (K): CB 31.957 31.957 31.727 0.230 RESID 9 (K): H 8.454 8.454 8.393 0.061 RESID 10 (T): N 118.654 118.654 116.874 1.780 RESID 10 (T): HA 3.985 3.985 4.258 -0.273 RESID 10 (T): C 177.904 177.904 176.707 1.197 RESID 10 (T): CA 67.618 67.618 65.840 1.778 RESID 10 (T): CB 67.523 67.523 68.324 -0.801 RESID 10 (T): H 8.531 8.531 8.035 0.496 RESID 11 (F): N 123.876 123.876 122.319 1.557 RESID 11 (F): HA 3.994 3.994 4.342 -0.348 RESID 11 (F): C 177.676 177.676 177.661 0.015 RESID 11 (F): CA 63.219 63.219 61.670 1.549 RESID 11 (F): CB 39.346 39.346 39.139 0.207 RESID 11 (F): H 9.296 9.296 9.058 0.238 RESID 12 (S): N 114.219 114.219 115.772 -1.553 RESID 12 (S): HA 4.151 4.151 4.142 0.009 RESID 12 (S): C 177.922 177.922 176.751 1.171 RESID 12 (S): CA 62.899 62.899 61.685 1.214 RESID 12 (S): CB 63.194 63.194 63.003 0.191 RESID 12 (S): H 8.306 8.306 7.792 0.514 RESID 13 (I): N 123.613 123.613 121.769 1.844 RESID 13 (I): HA 3.837 3.837 3.726 0.111 RESID 13 (I): C 179.563 179.563 177.827 1.736 RESID 13 (I): CA 65.100 65.100 63.146 1.954 RESID 13 (I): CB 38.310 38.310 36.402 1.908 RESID 13 (I): H 7.897 7.897 8.132 -0.235 RESID 14 (C): N 118.125 118.125 117.505 0.620 RESID 14 (C): HA 3.551 3.551 3.755 -0.204 RESID 14 (C): C 176.010 176.010 176.188 -0.178 RESID 14 (C): CA 64.572 64.572 61.581 2.991 RESID 14 (C): CB 26.721 26.721 25.785 0.936 RESID 14 (C): H 8.329 8.329 7.993 0.336 RESID 15 (K): N 118.532 118.532 120.756 -2.224 RESID 15 (K): HA 3.149 3.149 3.616 -0.467 RESID 15 (K): C 179.846 179.846 178.648 1.198 RESID 15 (K): CA 59.732 59.732 59.415 0.317 RESID 15 (K): CB 32.092 32.092 32.038 0.054 RESID 15 (K): H 8.025 8.025 7.262 0.763 RESID 16 (E): N 118.138 118.138 117.784 0.354 RESID 16 (E): HA 4.027 4.027 3.968 0.059 RESID 16 (E): C 180.959 180.959 179.252 1.707 RESID 16 (E): CA 59.142 59.142 59.002 0.140 RESID 16 (E): CB 29.113 29.113 29.624 -0.511 RESID 16 (E): H 7.403 7.403 7.941 -0.538 RESID 17 (R): N 117.969 117.969 118.482 -0.513 RESID 17 (R): HA 4.063 4.063 3.983 0.080 RESID 17 (R): C 179.544 179.544 178.782 0.762 RESID 17 (R): CA 58.155 58.155 58.468 -0.313 RESID 17 (R): CB 29.967 29.967 30.074 -0.107 RESID 17 (R): H 8.325 8.325 7.932 0.393 RESID 18 (M): N 113.332 113.332 117.363 -4.031 RESID 18 (M): HA 4.561 4.561 4.272 0.289 RESID 18 (M): C 176.890 176.890 175.986 0.904 RESID 18 (M): CA 53.377 53.377 54.903 -1.526 RESID 18 (M): CB 29.724 29.724 31.615 -1.891 RESID 18 (M): H 7.718 7.718 7.973 -0.255 RESID 19 (R): N 123.288 123.288 119.914 3.374 RESID 19 (R): HA 4.151 4.151 4.061 0.090 RESID 19 (R): C 176.556 176.556 176.491 0.065 RESID 19 (R): CA 61.133 61.133 60.836 0.297 RESID 19 (R): CB 28.258 28.258 27.567 0.691 RESID 19 (R): H 7.152 7.152 7.465 -0.313 RESID 20 (P): HA 4.343 4.343 4.181 0.162 RESID 20 (P): CA 65.997 65.997 65.182 0.815 RESID 20 (P): CB 31.840 31.840 30.853 0.987 RESID 21 (V): N 105.802 105.802 110.594 -4.792 RESID 21 (V): HA 4.821 4.821 4.299 0.522 RESID 21 (V): C 176.261 176.261 176.446 -0.185 RESID 21 (V): CA 59.103 59.103 60.052 -0.949 RESID 21 (V): CB 30.856 30.856 31.128 -0.272 RESID 21 (V): H 7.352 7.352 7.559 -0.207 RESID 22 (K): N 122.802 122.802 122.446 0.356 RESID 22 (K): HA 3.764 3.764 3.737 0.027 RESID 22 (K): C 178.758 178.758 178.384 0.374 RESID 22 (K): CA 60.332 60.332 60.723 -0.391 RESID 22 (K): CB 32.214 32.214 32.062 0.152 RESID 22 (K): H 7.640 7.640 7.819 -0.179 RESID 23 (A): N 120.067 120.067 120.961 -0.894 RESID 23 (A): HA 4.075 4.075 4.020 0.055 RESID 23 (A): C 180.998 180.998 179.211 1.787 RESID 23 (A): CA 55.159 55.159 55.093 0.066 RESID 23 (A): CB 17.914 17.914 18.096 -0.182 RESID 23 (A): H 8.571 8.571 8.519 0.052 RESID 24 (A): N 121.068 121.068 121.533 -0.465 RESID 24 (A): HA 4.162 4.162 4.123 0.039 RESID 24 (A): C 180.271 180.271 179.321 0.950 RESID 24 (A): CA 54.756 54.756 54.448 0.308 RESID 24 (A): CB 18.193 18.193 18.273 -0.080 RESID 24 (A): H 7.320 7.320 7.386 -0.066 RESID 25 (L): N 117.214 117.214 119.188 -1.974 RESID 25 (L): HA 3.711 3.711 3.890 -0.179 RESID 25 (L): C 179.524 179.524 179.010 0.514 RESID 25 (L): CA 57.951 57.951 58.374 -0.423 RESID 25 (L): CB 40.630 40.630 41.728 -1.098 RESID 25 (L): H 7.698 7.698 8.267 -0.569 RESID 26 (K): N 116.336 116.336 118.674 -2.338 RESID 26 (K): HA 4.163 4.163 4.281 -0.118 RESID 26 (K): C 179.308 179.308 179.312 -0.004 RESID 26 (K): CA 58.414 58.414 59.445 -1.031 RESID 26 (K): CB 32.166 32.166 32.518 -0.352 RESID 26 (K): H 7.675 7.675 7.896 -0.221 RESID 27 (Q): N 116.118 116.118 117.082 -0.964 RESID 27 (Q): HA 4.275 4.275 4.162 0.113 RESID 27 (Q): C 178.679 178.679 177.719 0.960 RESID 27 (Q): CA 56.807 56.807 58.114 -1.307 RESID 27 (Q): CB 30.020 30.020 28.583 1.437 RESID 27 (Q): H 7.520 7.520 8.136 -0.616 RESID 28 (L): N 121.335 121.335 118.381 2.954 RESID 28 (L): HA 4.153 4.153 4.440 -0.287 RESID 28 (L): C 178.168 178.168 178.806 -0.638 RESID 28 (L): CA 58.042 58.042 55.982 2.060 RESID 28 (L): CB 41.911 41.911 42.245 -0.334 RESID 28 (L): H 7.506 7.506 7.487 0.019 RESID 29 (D): N 117.486 117.486 120.700 -3.214 RESID 29 (D): HA 4.914 4.914 4.496 0.418 RESID 29 (D): C 176.772 176.772 176.704 0.068 RESID 29 (D): CA 54.126 54.126 56.734 -2.608 RESID 29 (D): CB 42.715 42.715 41.803 0.912 RESID 29 (D): H 8.120 8.120 7.952 0.168 RESID 30 (R): N 119.107 119.107 118.305 0.802 RESID 30 (R): HA 4.761 4.761 4.892 -0.131 RESID 30 (R): C 173.824 173.824 173.554 0.270 RESID 30 (R): CA 53.231 53.231 52.941 0.291 RESID 30 (R): CB 31.311 31.311 32.667 -1.356 RESID 30 (R): H 7.701 7.701 8.173 -0.472 RESID 31 (P): HA 4.266 4.266 4.454 -0.188 RESID 31 (P): CA 62.945 62.945 62.668 0.277 RESID 31 (P): CB 32.014 32.014 32.241 -0.227 RESID 32 (E): N 122.391 122.391 121.606 0.785 RESID 32 (E): HA 4.188 4.188 4.558 -0.370 RESID 32 (E): C 177.401 177.401 175.220 2.181 RESID 32 (E): CA 56.389 56.389 55.749 0.640 RESID 32 (E): CB 30.188 30.188 31.944 -1.756 RESID 32 (E): H 8.454 8.454 8.537 -0.083 RESID 33 (K): N 123.127 123.127 124.310 -1.183 RESID 33 (K): HA 4.176 4.176 4.634 -0.458 RESID 33 (K): C 178.482 178.482 177.021 1.461 RESID 33 (K): CA 57.127 57.127 55.765 1.362 RESID 33 (K): CB 32.640 32.640 32.772 -0.132 RESID 33 (K): H 8.338 8.338 8.456 -0.118 RESID 34 (G): N 109.507 109.507 108.462 1.045 RESID 34 (G): C 175.475 175.475 175.182 0.293 RESID 34 (G): CA 45.318 45.318 46.200 -0.882 RESID 34 (G): H 8.643 8.643 8.482 0.161 RESID 35 (L): N 120.392 120.392 120.796 -0.404 RESID 35 (L): HA 4.515 4.515 4.435 0.080 RESID 35 (L): C 178.797 178.797 177.329 1.468 RESID 35 (L): CA 54.449 54.449 55.785 -1.336 RESID 35 (L): CB 43.116 43.116 42.267 0.849 RESID 35 (L): H 7.480 7.480 7.777 -0.297 RESID 36 (S): N 118.629 118.629 109.577 9.052 RESID 36 (S): HA 4.471 4.471 4.496 -0.025 RESID 36 (S): C 175.632 175.632 174.028 1.604 RESID 36 (S): CA 57.814 57.814 57.460 0.354 RESID 36 (S): CB 64.678 64.678 63.573 1.105 RESID 36 (S): H 8.838 8.838 7.611 1.227 RESID 37 (E): N 122.722 122.722 121.479 1.243 RESID 37 (E): HA 4.014 4.014 4.101 -0.087 RESID 37 (E): C 179.976 179.976 178.457 1.519 RESID 37 (E): CA 60.578 60.578 59.626 0.952 RESID 37 (E): CB 29.349 29.349 29.783 -0.434 RESID 37 (E): H 9.018 9.018 8.917 0.101 RESID 38 (R): N 118.418 118.418 119.531 -1.113 RESID 38 (R): HA 4.113 4.113 4.190 -0.077 RESID 38 (R): C 180.212 180.212 178.539 1.673 RESID 38 (R): CA 59.448 59.448 59.243 0.205 RESID 38 (R): CB 29.807 29.807 30.025 -0.218 RESID 38 (R): H 8.509 8.509 8.252 0.257 RESID 39 (E): N 119.730 119.730 118.909 0.821 RESID 39 (E): HA 4.090 4.090 4.097 -0.007 RESID 39 (E): C 180.529 180.529 179.290 1.239 RESID 39 (E): CA 58.893 58.893 59.357 -0.464 RESID 39 (E): CB 30.557 30.557 28.856 1.701 RESID 39 (E): H 7.761 7.761 8.505 -0.744 RESID 40 (Q): N 121.665 121.665 118.827 2.838 RESID 40 (Q): HA 4.044 4.044 4.080 -0.036 RESID 40 (Q): C 179.760 179.760 178.385 1.375 RESID 40 (Q): CA 59.370 59.370 58.528 0.842 RESID 40 (Q): CB 28.488 28.488 28.287 0.201 RESID 40 (Q): H 8.871 8.871 8.288 0.583 RESID 41 (L): N 121.002 121.002 120.438 0.564 RESID 41 (L): HA 4.227 4.227 4.120 0.107 RESID 41 (L): C 180.841 180.841 179.335 1.506 RESID 41 (L): CA 58.290 58.290 58.466 -0.176 RESID 41 (L): CB 41.601 41.601 41.265 0.336 RESID 41 (L): H 8.140 8.140 7.627 0.513 RESID 42 (E): N 119.818 119.818 118.174 1.644 RESID 42 (E): HA 4.234 4.234 4.034 0.200 RESID 42 (E): C 179.603 179.603 178.919 0.684 RESID 42 (E): CA 58.910 58.910 59.257 -0.347 RESID 42 (E): CB 28.967 28.967 29.517 -0.550 RESID 42 (E): H 7.894 7.894 7.926 -0.032 RESID 43 (H): N 119.964 119.964 120.060 -0.096 RESID 43 (H): HA 4.421 4.421 4.305 0.116 RESID 43 (H): C 179.140 179.140 177.614 1.526 RESID 43 (H): CA 59.813 59.813 60.639 -0.826 RESID 43 (H): CB 29.444 29.444 29.874 -0.430 RESID 43 (H): H 8.437 8.437 8.395 0.042 RESID 44 (T): N 117.768 117.768 116.946 0.822 RESID 44 (T): HA 3.884 3.884 4.030 -0.146 RESID 44 (T): C 179.008 179.008 176.624 2.384 RESID 44 (T): CA 67.603 67.603 67.472 0.131 RESID 44 (T): CB 68.981 68.981 68.324 0.657 RESID 44 (T): H 8.589 8.589 8.813 -0.224 RESID 45 (R): N 121.750 121.750 121.626 0.124 RESID 45 (R): HA 3.879 3.879 4.088 -0.209 RESID 45 (R): C 178.817 178.817 178.943 -0.126 RESID 45 (R): CA 60.859 60.859 59.739 1.120 RESID 45 (R): CB 30.716 30.716 29.596 1.120 RESID 45 (R): H 8.255 8.255 7.570 0.685 RESID 46 (Q): N 116.576 116.576 119.099 -2.523 RESID 46 (Q): HA 4.024 4.024 4.059 -0.035 RESID 46 (Q): C 181.018 181.018 178.411 2.607 RESID 46 (Q): CA 59.575 59.575 58.804 0.771 RESID 46 (Q): CB 27.755 27.755 28.267 -0.513 RESID 46 (Q): H 8.328 8.328 8.329 -0.001 RESID 47 (C): N 118.569 118.569 119.075 -0.506 RESID 47 (C): HA 4.083 4.083 4.072 0.011 RESID 47 (C): C 177.244 177.244 177.190 0.054 RESID 47 (C): CA 64.104 64.104 63.156 0.948 RESID 47 (C): CB 27.063 27.063 26.420 0.643 RESID 47 (C): H 8.029 8.029 8.507 -0.478 RESID 48 (L): N 119.873 119.873 122.672 -2.799 RESID 48 (L): HA 4.069 4.069 4.077 -0.008 RESID 48 (L): C 179.839 179.839 178.772 1.067 RESID 48 (L): CA 58.313 58.313 58.454 -0.141 RESID 48 (L): CB 42.225 42.225 41.749 0.476 RESID 48 (L): H 8.539 8.539 8.595 -0.057 RESID 49 (I): N 119.523 119.523 115.613 3.910 RESID 49 (I): HA 3.970 3.970 3.988 -0.018 RESID 49 (I): C 178.188 178.188 177.755 0.433 RESID 49 (I): CA 66.211 66.211 65.447 0.764 RESID 49 (I): CB 37.995 37.995 37.477 0.518 RESID 49 (I): H 8.516 8.516 8.170 0.346 RESID 50 (K): N 118.622 118.622 120.418 -1.796 RESID 50 (K): HA 4.193 4.193 4.087 0.106 RESID 50 (K): C 181.391 181.391 179.301 2.090 RESID 50 (K): CA 59.547 59.547 60.082 -0.535 RESID 50 (K): CB 32.590 32.590 32.320 0.270 RESID 50 (K): H 7.522 7.522 8.208 -0.686 RESID 51 (I): N 119.288 119.288 120.757 -1.469 RESID 51 (I): HA 3.449 3.449 3.635 -0.186 RESID 51 (I): C 178.384 178.384 177.846 0.538 RESID 51 (I): CA 65.767 65.767 65.795 -0.028 RESID 51 (I): CB 38.980 38.980 37.897 1.083 RESID 51 (I): H 8.107 8.107 8.652 -0.545 RESID 52 (G): N 108.211 108.211 106.742 1.469 RESID 52 (G): C 178.168 178.168 175.524 2.644 RESID 52 (G): CA 47.064 47.064 46.346 0.718 RESID 52 (G): H 9.224 9.224 8.038 1.186 RESID 53 (D): N 124.013 124.013 123.883 0.130 RESID 53 (D): HA 4.534 4.534 4.407 0.127 RESID 53 (D): C 179.976 179.976 178.234 1.742 RESID 53 (D): CA 57.628 57.628 58.216 -0.588 RESID 53 (D): CB 39.282 39.282 40.877 -1.595 RESID 53 (D): H 9.091 9.091 8.452 0.639 RESID 54 (H): N 121.598 121.598 119.273 2.325 RESID 54 (H): HA 4.406 4.406 4.217 0.189 RESID 54 (H): C 178.982 178.982 177.880 1.102 RESID 54 (H): CA 60.460 60.460 59.587 0.873 RESID 54 (H): CB 31.567 31.567 29.566 2.001 RESID 54 (H): H 7.664 7.664 7.940 -0.276 RESID 55 (I): N 121.892 121.892 120.350 1.542 RESID 55 (I): HA 3.184 3.184 3.430 -0.246 RESID 55 (I): C 178.188 178.188 177.661 0.527 RESID 55 (I): CA 67.677 67.677 65.612 2.065 RESID 55 (I): CB 37.244 37.244 37.263 -0.019 RESID 55 (I): H 8.255 8.255 8.290 -0.035 RESID 56 (T): N 115.458 115.458 116.472 -1.014 RESID 56 (T): HA 3.759 3.759 3.863 -0.104 RESID 56 (T): C 180.195 180.195 176.911 3.284 RESID 56 (T): CA 67.551 67.551 67.034 0.518 RESID 56 (T): CB 68.756 68.756 68.373 0.383 RESID 56 (T): H 8.047 8.047 7.951 0.096 RESID 57 (E): N 121.544 121.544 121.048 0.496 RESID 57 (E): HA 3.954 3.954 4.002 -0.048 RESID 57 (E): C 180.979 180.979 178.843 2.136 RESID 57 (E): CA 59.379 59.379 59.525 -0.146 RESID 57 (E): CB 28.740 28.740 29.193 -0.453 RESID 57 (E): H 7.591 7.591 8.514 -0.923 RESID 58 (C): N 118.970 118.970 117.812 1.158 RESID 58 (C): HA 3.940 3.940 3.969 -0.029 RESID 58 (C): C 178.089 178.089 176.568 1.521 RESID 58 (C): CA 63.222 63.222 63.404 -0.182 RESID 58 (C): CB 26.562 26.562 27.426 -0.864 RESID 58 (C): H 8.206 8.206 7.734 0.472 RESID 59 (L): N 116.873 116.873 119.241 -2.368 RESID 59 (L): HA 4.251 4.251 4.143 0.108 RESID 59 (L): C 179.033 179.033 178.828 0.205 RESID 59 (L): CA 56.039 56.039 57.250 -1.211 RESID 59 (L): CB 41.037 41.037 41.881 -0.844 RESID 59 (L): H 7.726 7.726 8.043 -0.317 RESID 60 (K): N 117.911 117.911 118.427 -0.516 RESID 60 (K): HA 4.131 4.131 4.013 0.118 RESID 60 (K): C 177.912 177.912 177.316 0.596 RESID 60 (K): CA 58.537 58.537 59.052 -0.515 RESID 60 (K): CB 32.390 32.390 32.025 0.365 RESID 60 (K): H 7.298 7.298 7.614 -0.316 RESID 61 (E): N 115.507 115.507 117.892 -2.385 RESID 61 (E): HA 3.889 3.889 3.969 -0.080 RESID 61 (E): C 176.576 176.576 177.032 -0.456 RESID 61 (E): CA 57.051 57.051 58.352 -1.301 RESID 61 (E): CB 29.734 29.734 29.561 0.173 RESID 61 (E): H 7.084 7.084 7.594 -0.510 RESID 62 (Y): N 118.581 118.581 116.362 2.219 RESID 62 (Y): HA 4.706 4.706 4.403 0.303 RESID 62 (Y): C 175.935 175.935 176.406 -0.471 RESID 62 (Y): CA 57.147 57.147 58.267 -1.120 RESID 62 (Y): CB 40.385 40.385 38.879 1.506 RESID 62 (Y): H 7.387 7.387 7.406 -0.019 RESID 63 (T): N 109.064 109.064 110.980 -1.916 RESID 63 (T): HA 4.507 4.507 4.455 0.052 RESID 63 (T): C 175.888 175.888 175.387 0.501 RESID 63 (T): CA 61.684 61.684 62.035 -0.351 RESID 63 (T): CB 70.092 70.092 70.453 -0.361 RESID 63 (T): H 8.471 8.471 8.520 -0.049 RESID 64 (N): N 123.204 123.204 122.501 0.703 RESID 64 (N): HA 5.171 5.171 4.963 0.208 RESID 64 (N): C 175.495 175.495 175.234 0.261 RESID 64 (N): CA 51.137 51.137 52.114 -0.977 RESID 64 (N): CB 39.680 39.680 39.036 0.644 RESID 64 (N): H 7.993 7.993 8.152 -0.159 RESID 65 (P): HA 4.270 4.270 4.231 0.039 RESID 65 (P): CA 65.692 65.692 65.531 0.161 RESID 65 (P): CB 32.399 32.399 31.986 0.413 RESID 66 (E): N 118.060 118.060 116.964 1.096 RESID 66 (E): HA 4.132 4.132 4.042 0.090 RESID 66 (E): C 180.409 180.409 179.143 1.266 RESID 66 (E): CA 59.374 59.374 59.158 0.216 RESID 66 (E): CB 28.803 28.803 28.383 0.420 RESID 66 (E): H 8.297 8.297 8.944 -0.647 RESID 67 (Q): N 120.531 120.531 119.240 1.291 RESID 67 (Q): HA 4.167 4.167 3.946 0.221 RESID 67 (Q): C 179.072 179.072 178.581 0.491 RESID 67 (Q): CA 58.828 58.828 58.916 -0.088 RESID 67 (Q): CB 29.243 29.243 28.671 0.572 RESID 67 (Q): H 7.738 7.738 7.534 0.204 RESID 68 (I): N 119.632 119.632 118.369 1.263 RESID 68 (I): HA 3.548 3.548 3.903 -0.355 RESID 68 (I): C 178.109 178.109 178.044 0.065 RESID 68 (I): CA 66.597 66.597 65.239 1.358 RESID 68 (I): CB 38.939 38.939 37.580 1.359 RESID 68 (I): H 7.956 7.956 8.242 -0.286 RESID 69 (K): N 117.236 117.236 119.653 -2.417 RESID 69 (K): HA 3.929 3.929 3.997 -0.068 RESID 69 (K): C 180.271 180.271 178.850 1.421 RESID 69 (K): CA 59.921 59.921 59.657 0.264 RESID 69 (K): CB 32.607 32.607 32.378 0.229 RESID 69 (K): H 7.665 7.665 8.317 -0.652 RESID 70 (Q): N 118.748 118.748 120.482 -1.734 RESID 70 (Q): HA 3.855 3.855 4.107 -0.252 RESID 70 (Q): C 179.131 179.131 178.225 0.906 RESID 70 (Q): CA 58.252 58.252 58.722 -0.470 RESID 70 (Q): CB 28.677 28.677 28.182 0.495 RESID 70 (Q): H 7.787 7.787 7.743 0.044 RESID 71 (W): N 118.896 118.896 119.994 -1.098 RESID 71 (W): HA 4.043 4.043 4.247 -0.204 RESID 71 (W): C 178.679 178.679 178.721 -0.042 RESID 71 (W): CA 61.949 61.949 60.300 1.649 RESID 71 (W): CB 28.244 28.244 29.233 -0.989 RESID 71 (W): H 8.374 8.374 8.637 -0.263 RESID 72 (R): N 122.698 122.698 119.077 3.621 RESID 72 (R): HA 3.819 3.819 3.865 -0.046 RESID 72 (R): C 178.561 178.561 178.612 -0.051 RESID 72 (R): CA 61.032 61.032 60.126 0.906 RESID 72 (R): CB 30.269 30.269 30.015 0.254 RESID 72 (R): H 8.808 8.808 8.340 0.468 RESID 73 (K): N 116.946 116.946 118.975 -2.029 RESID 73 (K): HA 4.180 4.180 4.098 0.082 RESID 73 (K): C 179.622 179.622 178.957 0.665 RESID 73 (K): CA 59.535 59.535 60.393 -0.858 RESID 73 (K): CB 31.715 31.715 32.387 -0.672 RESID 73 (K): H 7.380 7.380 7.754 -0.374 RESID 74 (N): N 116.434 116.434 118.582 -2.148 RESID 74 (N): HA 4.277 4.277 4.604 -0.327 RESID 74 (N): C 178.148 178.148 178.095 0.053 RESID 74 (N): CA 55.863 55.863 55.974 -0.111 RESID 74 (N): CB 38.034 38.034 38.165 -0.131 RESID 74 (N): H 8.309 8.309 8.478 -0.169 RESID 75 (L): N 118.967 118.967 122.114 -3.147 RESID 75 (L): HA 4.125 4.125 4.191 -0.066 RESID 75 (L): C 180.251 180.251 178.732 1.519 RESID 75 (L): CA 58.827 58.827 59.475 -0.648 RESID 75 (L): CB 40.984 40.984 41.627 -0.643 RESID 75 (L): H 8.635 8.635 8.588 0.047 RESID 76 (W): N 118.544 118.544 119.486 -0.942 RESID 76 (W): HA 4.579 4.579 4.260 0.319 RESID 76 (W): C 180.900 180.900 179.240 1.660 RESID 76 (W): CA 61.416 61.416 60.339 1.077 RESID 76 (W): CB 29.098 29.098 29.512 -0.414 RESID 76 (W): H 8.006 8.006 7.550 0.456 RESID 77 (I): N 121.982 121.982 118.853 3.129 RESID 77 (I): HA 3.831 3.831 3.736 0.095 RESID 77 (I): C 181.254 181.254 177.560 3.694 RESID 77 (I): CA 66.041 66.041 65.332 0.709 RESID 77 (I): CB 37.350 37.350 37.968 -0.618 RESID 77 (I): H 8.893 8.893 8.578 0.315 RESID 78 (F): N 123.458 123.458 120.376 3.082 RESID 78 (F): HA 4.044 4.044 4.218 -0.174 RESID 78 (F): C 177.618 177.618 177.719 -0.101 RESID 78 (F): CA 63.080 63.080 61.286 1.794 RESID 78 (F): CB 38.710 38.710 39.262 -0.552 RESID 78 (F): H 8.753 8.753 8.033 0.721 RESID 79 (V): N 117.726 117.726 119.278 -1.552 RESID 79 (V): HA 3.479 3.479 3.478 0.001 RESID 79 (V): C 178.876 178.876 178.233 0.643 RESID 79 (V): CA 66.813 66.813 66.541 0.272 RESID 79 (V): CB 31.572 31.572 31.492 0.080 RESID 79 (V): H 8.232 8.232 8.534 -0.302 RESID 80 (S): N 114.568 114.568 114.611 -0.043 RESID 80 (S): HA 4.339 4.339 4.357 -0.018 RESID 80 (S): C 176.261 176.261 175.873 0.388 RESID 80 (S): CA 61.337 61.337 60.698 0.639 RESID 80 (S): CB 62.712 62.712 62.644 0.068 RESID 80 (S): H 8.353 8.353 8.461 -0.108 RESID 81 (K): N 121.180 121.180 121.545 -0.365 RESID 81 (K): HA 4.198 4.198 4.086 0.112 RESID 81 (K): C 178.305 178.305 178.491 -0.186 RESID 81 (K): CA 57.104 57.104 57.693 -0.589 RESID 81 (K): CB 30.659 30.659 32.381 -1.722 RESID 81 (K): H 7.481 7.481 7.552 -0.071 RESID 82 (F): N 117.950 117.950 119.392 -1.442 RESID 82 (F): HA 4.397 4.397 4.559 -0.162 RESID 82 (F): C 174.787 174.787 174.665 0.122 RESID 82 (F): CA 58.398 58.398 58.014 0.383 RESID 82 (F): CB 38.937 38.937 37.821 1.116 RESID 82 (F): H 8.256 8.256 8.019 0.237 RESID 83 (T): N 109.995 109.995 111.903 -1.908 RESID 83 (T): HA 4.988 4.988 4.589 0.399 RESID 83 (T): C 174.138 174.138 173.897 0.241 RESID 83 (T): CA 59.609 59.609 60.358 -0.749 RESID 83 (T): CB 71.080 71.080 70.396 0.684 RESID 83 (T): H 7.665 7.665 7.455 0.210 RESID 84 (E): N 119.416 119.416 120.738 -1.322 RESID 84 (E): HA 4.395 4.395 4.257 0.138 RESID 84 (E): C 177.912 177.912 176.975 0.937 RESID 84 (E): CA 56.496 56.496 57.749 -1.253 RESID 84 (E): CB 29.522 29.522 29.965 -0.443 RESID 84 (E): H 8.409 8.409 8.744 -0.335 RESID 85 (F): N 120.265 120.265 120.255 0.010 RESID 85 (F): HA 4.891 4.891 4.626 0.265 RESID 85 (F): C 175.809 175.809 174.974 0.835 RESID 85 (F): CA 56.109 56.109 56.573 -0.464 RESID 85 (F): CB 41.188 41.188 39.081 2.107 RESID 85 (F): H 8.210 8.210 7.812 0.398 RESID 86 (D): N 118.128 118.128 124.351 -6.223 RESID 86 (D): HA 4.736 4.736 4.432 0.304 RESID 86 (D): C 176.986 176.986 177.528 -0.542 RESID 86 (D): CA 53.183 53.183 55.283 -2.100 RESID 86 (D): CB 42.533 42.533 42.926 -0.393 RESID 86 (D): H 8.119 8.119 8.632 -0.513 RESID 87 (A): N 121.912 121.912 127.765 -5.853 RESID 87 (A): HA 3.989 3.989 4.031 -0.042 RESID 87 (A): C 180.378 180.378 179.534 0.844 RESID 87 (A): CA 56.075 56.075 55.206 0.869 RESID 87 (A): CB 20.207 20.207 19.009 1.198 RESID 87 (A): H 8.757 8.757 8.436 0.321 RESID 88 (R): N 117.072 117.072 118.162 -1.090 RESID 88 (R): HA 3.956 3.956 3.940 0.016 RESID 88 (R): C 179.975 179.975 178.066 1.909 RESID 88 (R): CA 59.252 59.252 59.682 -0.430 RESID 88 (R): CB 29.613 29.613 30.078 -0.465 RESID 88 (R): H 8.147 8.147 8.698 -0.551 RESID 89 (K): N 121.809 121.809 119.479 2.330 RESID 89 (K): HA 3.909 3.909 3.943 -0.034 RESID 89 (K): C 179.505 179.505 178.976 0.529 RESID 89 (K): CA 58.986 58.986 59.329 -0.343 RESID 89 (K): CB 32.334 32.334 31.649 0.685 RESID 89 (K): H 8.022 8.022 7.542 0.480 RESID 90 (L): N 118.429 118.429 119.969 -1.540 RESID 90 (L): HA 3.744 3.744 3.666 0.078 RESID 90 (L): C 178.069 178.069 177.643 0.426 RESID 90 (L): CA 58.043 58.043 58.348 -0.305 RESID 90 (L): CB 42.462 42.462 41.729 0.733 RESID 90 (L): H 8.139 8.139 8.678 -0.539 RESID 91 (H): N 117.214 117.214 116.621 0.593 RESID 91 (H): HA 3.979 3.979 3.155 0.824 RESID 91 (H): C 178.069 178.069 177.431 0.638 RESID 91 (H): CA 58.178 58.178 58.594 -0.416 RESID 91 (H): CB 29.428 29.428 28.574 0.854 RESID 91 (H): H 7.379 7.379 7.205 0.174 RESID 92 (K): N 118.466 118.466 119.311 -0.845 RESID 92 (K): HA 3.635 3.635 3.899 -0.264 RESID 92 (K): C 180.310 180.310 179.028 1.282 RESID 92 (K): CA 59.924 59.924 59.462 0.462 RESID 92 (K): CB 32.365 32.365 32.311 0.054 RESID 92 (K): H 7.599 7.599 7.341 0.258 RESID 93 (L): N 120.752 120.752 120.899 -0.147 RESID 93 (L): HA 3.983 3.983 3.910 0.073 RESID 93 (L): C 181.269 181.269 179.164 2.105 RESID 93 (L): CA 58.000 58.000 58.076 -0.076 RESID 93 (L): CB 42.339 42.339 40.734 1.605 RESID 93 (L): H 8.351 8.351 8.285 0.066 RESID 94 (Y): N 122.311 122.311 119.913 2.398 RESID 94 (Y): HA 4.136 4.136 4.058 0.078 RESID 94 (Y): C 176.789 176.789 177.401 -0.612 RESID 94 (Y): CA 61.300 61.300 61.265 0.035 RESID 94 (Y): CB 38.578 38.578 38.320 0.258 RESID 94 (Y): H 8.290 8.290 8.834 -0.544 RESID 95 (K): N 117.851 117.851 119.641 -1.790 RESID 95 (K): HA 3.426 3.426 3.573 -0.147 RESID 95 (K): C 180.684 180.684 178.477 2.207 RESID 95 (K): CA 59.379 59.379 59.869 -0.490 RESID 95 (K): CB 31.248 31.248 32.162 -0.914 RESID 95 (K): H 8.180 8.180 7.963 0.217 RESID 96 (H): N 117.611 117.611 117.717 -0.106 RESID 96 (H): HA 4.213 4.213 4.136 0.077 RESID 96 (H): C 178.266 178.266 177.238 1.028 RESID 96 (H): CA 59.274 59.274 59.396 -0.122 RESID 96 (H): CB 30.203 30.203 30.098 0.105 RESID 96 (H): H 8.049 8.049 8.471 -0.422 RESID 97 (A): N 122.617 122.617 122.692 -0.075 RESID 97 (A): HA 4.091 4.091 3.941 0.150 RESID 97 (A): C 181.352 181.352 179.467 1.885 RESID 97 (A): CA 54.645 54.645 55.110 -0.465 RESID 97 (A): CB 17.769 17.769 18.150 -0.381 RESID 97 (A): H 8.104 8.104 8.045 0.059 RESID 98 (I): N 111.626 111.626 118.857 -7.231 RESID 98 (I): HA 4.109 4.109 3.592 0.516 RESID 98 (I): C 178.561 178.561 177.453 1.108 RESID 98 (I): CA 62.730 62.730 64.380 -1.650 RESID 98 (I): CB 37.646 37.646 37.973 -0.327 RESID 98 (I): H 7.636 7.636 7.741 -0.105 RESID 99 (K): N 124.158 124.158 120.458 3.700 RESID 99 (K): HA 4.045 4.045 4.183 -0.138 RESID 99 (K): C 179.111 179.111 178.359 0.752 RESID 99 (K): CA 59.070 59.070 59.407 -0.337 RESID 99 (K): CB 32.172 32.172 32.189 -0.017 RESID 99 (K): H 7.359 7.359 8.317 -0.958 RESID 100 (K): N 118.333 118.333 117.474 0.859 RESID 100 (K): HA 4.143 4.143 3.836 0.307 RESID 100 (K): C 179.111 179.111 178.854 0.257 RESID 100 (K): CA 57.212 57.212 59.001 -1.789 RESID 100 (K): CB 31.742 31.742 31.997 -0.255 RESID 100 (K): H 7.937 7.937 7.707 0.230 RESID 101 (R): N 121.125 121.125 117.715 3.410 RESID 101 (R): HA 4.129 4.129 4.135 -0.006 RESID 101 (R): C 178.541 178.541 177.352 1.189 RESID 101 (R): CA 58.166 58.166 58.169 -0.002 RESID 101 (R): CB 30.591 30.591 30.603 -0.012 RESID 101 (R): H 7.895 7.895 7.647 0.248 RESID 102 (Q): N 119.756 119.756 114.844 4.912 RESID 102 (Q): HA 4.207 4.207 4.518 -0.311 RESID 102 (Q): C 178.129 178.129 174.044 4.085 RESID 102 (Q): CA 56.912 56.912 55.208 1.704 RESID 102 (Q): CB 28.921 28.921 32.954 -4.033 RESID 102 (Q): H 8.167 8.167 8.223 -0.056 RESID 103 (E): N 120.553 120.553 119.574 0.979 RESID 103 (E): HA 4.200 4.200 3.974 0.226 RESID 103 (E): C 178.286 178.286 175.003 3.283 RESID 103 (E): CA 57.505 57.505 57.206 0.299 RESID 103 (E): CB 29.924 29.924 28.457 1.467 RESID 103 (E): H 8.189 8.189 8.732 -0.542 RESID 104 (S): N 115.381 115.381 112.807 2.574 RESID 104 (S): HA 4.431 4.431 4.195 0.236 RESID 104 (S): C 175.750 175.750 175.076 0.674 RESID 104 (S): CA 59.154 59.154 59.052 0.102 RESID 104 (S): CB 63.456 63.456 62.087 1.369 RESID 104 (S): H 8.099 8.099 8.503 -0.404 RESID 105 (Q): N 121.635 121.635 119.905 1.730 RESID 105 (Q): HA 4.335 4.335 4.122 0.213 RESID 105 (Q): C 177.008 177.008 177.066 -0.058 RESID 105 (Q): CA 56.053 56.053 58.493 -2.440 RESID 105 (Q): CB 29.128 29.128 29.066 0.062 RESID 105 (Q): H 8.170 8.170 8.694 -0.524 RESID 106 (Q): N 120.850 120.850 115.566 5.284 RESID 106 (Q): HA 4.331 4.331 4.500 -0.169 RESID 106 (Q): C 176.713 176.713 174.818 1.895 RESID 106 (Q): CA 55.951 55.951 54.414 1.537 RESID 106 (Q): CB 29.254 29.254 30.467 -1.213 RESID 106 (Q): H 8.281 8.281 7.672 0.609 RESID 107 (N): N 120.271 120.271 117.238 3.033 RESID 107 (N): HA 4.790 4.790 4.538 0.252 RESID 107 (N): C 175.337 175.337 174.232 1.105 RESID 107 (N): CA 53.353 53.353 53.275 0.078 RESID 107 (N): CB 39.094 39.094 38.239 0.855 RESID 107 (N): H 8.434 8.434 8.585 -0.151 N HA C CA CB H RESID 3 (L): 5.711 0.463 1.507 -0.584 1.619 0.946 RESID 4 (G): 4.716 ----- 0.539 0.618 ----- 0.004 RESID 5 (S): -1.449 0.014 0.624 -0.404 0.791 0.138 RESID 6 (L): -4.437 0.134 1.625 -0.213 1.952 -0.198 RESID 7 (D): -2.756 -0.143 -0.506 0.107 -2.747 0.082 RESID 8 (Q): 0.398 0.028 1.625 0.369 -0.260 0.036 RESID 9 (K): 2.053 -0.053 1.960 -0.320 0.230 0.061 RESID 10 (T): 1.780 -0.273 1.197 1.778 -0.801 0.496 RESID 11 (F): 1.557 -0.348 0.015 1.549 0.207 0.238 RESID 12 (S): -1.553 0.009 1.171 1.214 0.191 0.514 RESID 13 (I): 1.844 0.111 1.736 1.954 1.908 -0.235 RESID 14 (C): 0.620 -0.204 -0.178 2.991 0.936 0.336 RESID 15 (K): -2.224 -0.467 1.198 0.317 0.054 0.763 RESID 16 (E): 0.354 0.059 1.707 0.140 -0.511 -0.538 RESID 17 (R): -0.513 0.080 0.762 -0.313 -0.107 0.393 RESID 18 (M): -4.031 0.289 0.904 -1.526 -1.891 -0.255 RESID 19 (R): 3.374 0.090 0.065 0.297 0.691 -0.313 RESID 20 (P): ----- 0.162 ----- 0.815 0.987 ----- RESID 21 (V): -4.792 0.522 -0.185 -0.949 -0.272 -0.207 RESID 22 (K): 0.356 0.027 0.374 -0.391 0.152 -0.179 RESID 23 (A): -0.894 0.055 1.787 0.066 -0.182 0.052 RESID 24 (A): -0.465 0.039 0.950 0.308 -0.080 -0.066 RESID 25 (L): -1.974 -0.179 0.514 -0.423 -1.098 -0.569 RESID 26 (K): -2.338 -0.118 -0.004 -1.031 -0.352 -0.221 RESID 27 (Q): -0.964 0.113 0.960 -1.307 1.437 -0.616 RESID 28 (L): 2.954 -0.287 -0.638 2.060 -0.334 0.019 RESID 29 (D): -3.214 0.418 0.068 -2.608 0.912 0.168 RESID 30 (R): 0.802 -0.131 0.270 0.291 -1.356 -0.472 RESID 31 (P): ----- -0.188 ----- 0.277 -0.227 ----- RESID 32 (E): 0.785 -0.370 2.181 0.640 -1.756 -0.083 RESID 33 (K): -1.183 -0.458 1.461 1.362 -0.132 -0.118 RESID 34 (G): 1.045 ----- 0.293 -0.882 ----- 0.161 RESID 35 (L): -0.404 0.080 1.468 -1.336 0.849 -0.297 RESID 36 (S): 9.052 -0.025 1.604 0.354 1.105 1.227 RESID 37 (E): 1.243 -0.087 1.519 0.952 -0.434 0.101 RESID 38 (R): -1.113 -0.077 1.673 0.205 -0.218 0.257 RESID 39 (E): 0.821 -0.007 1.239 -0.464 1.701 -0.744 RESID 40 (Q): 2.838 -0.036 1.375 0.842 0.201 0.583 RESID 41 (L): 0.564 0.107 1.506 -0.176 0.336 0.513 RESID 42 (E): 1.644 0.200 0.684 -0.347 -0.550 -0.032 RESID 43 (H): -0.096 0.116 1.526 -0.826 -0.430 0.042 RESID 44 (T): 0.822 -0.146 2.384 0.131 0.657 -0.224 RESID 45 (R): 0.124 -0.209 -0.126 1.120 1.120 0.685 RESID 46 (Q): -2.523 -0.035 2.607 0.771 -0.513 -0.001 RESID 47 (C): -0.506 0.011 0.054 0.948 0.643 -0.478 RESID 48 (L): -2.799 -0.008 1.067 -0.141 0.476 -0.057 RESID 49 (I): 3.910 -0.018 0.433 0.764 0.518 0.346 RESID 50 (K): -1.796 0.106 2.090 -0.535 0.270 -0.686 RESID 51 (I): -1.469 -0.186 0.538 -0.028 1.083 -0.545 RESID 52 (G): 1.469 ----- 2.644 0.718 ----- 1.186 RESID 53 (D): 0.130 0.127 1.742 -0.588 -1.595 0.639 RESID 54 (H): 2.325 0.189 1.102 0.873 2.001 -0.276 RESID 55 (I): 1.542 -0.246 0.527 2.065 -0.019 -0.035 RESID 56 (T): -1.014 -0.104 3.284 0.518 0.383 0.096 RESID 57 (E): 0.496 -0.048 2.136 -0.146 -0.453 -0.923 RESID 58 (C): 1.158 -0.029 1.521 -0.182 -0.864 0.472 RESID 59 (L): -2.368 0.108 0.205 -1.211 -0.844 -0.317 RESID 60 (K): -0.516 0.118 0.596 -0.515 0.365 -0.316 RESID 61 (E): -2.385 -0.080 -0.456 -1.301 0.173 -0.510 RESID 62 (Y): 2.219 0.303 -0.471 -1.120 1.506 -0.019 RESID 63 (T): -1.916 0.052 0.501 -0.351 -0.361 -0.049 RESID 64 (N): 0.703 0.208 0.261 -0.977 0.644 -0.159 RESID 65 (P): ----- 0.039 ----- 0.161 0.413 ----- RESID 66 (E): 1.096 0.090 1.266 0.216 0.420 -0.647 RESID 67 (Q): 1.291 0.221 0.491 -0.088 0.572 0.204 RESID 68 (I): 1.263 -0.355 0.065 1.358 1.359 -0.286 RESID 69 (K): -2.417 -0.068 1.421 0.264 0.229 -0.652 RESID 70 (Q): -1.734 -0.252 0.906 -0.470 0.495 0.044 RESID 71 (W): -1.098 -0.204 -0.042 1.649 -0.989 -0.263 RESID 72 (R): 3.621 -0.046 -0.051 0.906 0.254 0.468 RESID 73 (K): -2.029 0.082 0.665 -0.858 -0.672 -0.374 RESID 74 (N): -2.148 -0.327 0.053 -0.111 -0.131 -0.169 RESID 75 (L): -3.147 -0.066 1.519 -0.648 -0.643 0.047 RESID 76 (W): -0.942 0.319 1.660 1.077 -0.414 0.456 RESID 77 (I): 3.129 0.095 3.694 0.709 -0.618 0.315 RESID 78 (F): 3.082 -0.174 -0.101 1.794 -0.552 0.721 RESID 79 (V): -1.552 0.001 0.643 0.272 0.080 -0.302 RESID 80 (S): -0.043 -0.018 0.388 0.639 0.068 -0.108 RESID 81 (K): -0.365 0.112 -0.186 -0.589 -1.722 -0.071 RESID 82 (F): -1.442 -0.162 0.122 0.383 1.116 0.237 RESID 83 (T): -1.908 0.399 0.241 -0.749 0.684 0.210 RESID 84 (E): -1.322 0.138 0.937 -1.253 -0.443 -0.335 RESID 85 (F): 0.010 0.265 0.835 -0.464 2.107 0.398 RESID 86 (D): -6.223 0.304 -0.542 -2.100 -0.393 -0.513 RESID 87 (A): -5.853 -0.042 0.844 0.869 1.198 0.321 RESID 88 (R): -1.090 0.016 1.909 -0.430 -0.465 -0.551 RESID 89 (K): 2.330 -0.034 0.529 -0.343 0.685 0.480 RESID 90 (L): -1.540 0.078 0.426 -0.305 0.733 -0.539 RESID 91 (H): 0.593 0.824 0.638 -0.416 0.854 0.174 RESID 92 (K): -0.845 -0.264 1.282 0.462 0.054 0.258 RESID 93 (L): -0.147 0.073 2.105 -0.076 1.605 0.066 RESID 94 (Y): 2.398 0.078 -0.612 0.035 0.258 -0.544 RESID 95 (K): -1.790 -0.147 2.207 -0.490 -0.914 0.217 RESID 96 (H): -0.106 0.077 1.028 -0.122 0.105 -0.422 RESID 97 (A): -0.075 0.150 1.885 -0.465 -0.381 0.059 RESID 98 (I): -7.231 0.516 1.108 -1.650 -0.327 -0.105 RESID 99 (K): 3.700 -0.138 0.752 -0.337 -0.017 -0.958 RESID 100 (K): 0.859 0.307 0.257 -1.789 -0.255 0.230 RESID 101 (R): 3.410 -0.006 1.189 -0.002 -0.012 0.248 RESID 102 (Q): 4.912 -0.311 4.085 1.704 -4.033 -0.056 RESID 103 (E): 0.979 0.226 3.283 0.299 1.467 -0.542 RESID 104 (S): 2.574 0.236 0.674 0.102 1.369 -0.404 RESID 105 (Q): 1.730 0.213 -0.058 -2.440 0.062 -0.524 RESID 106 (Q): 5.284 -0.169 1.895 1.537 -1.213 0.609 RESID 107 (N): 3.033 0.252 1.105 0.078 0.855 -0.151 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 102 Average Difference: -0.078 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 109 Average Difference: -0.022 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 103 Average Difference: -0.984 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 106 Average Difference: -0.046 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 103 Average Difference: -0.104 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 102 Average Difference: 0.019 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.541 -0.096 RESID 2 (P): C 178.089 178.089 175.552 2.537 RESID 2 (P): CA 63.306 63.306 62.203 1.103 RESID 2 (P): CB 32.468 32.468 32.919 -0.452 RESID 3 (L): N 122.239 122.239 119.619 2.620 RESID 3 (L): HA 4.297 4.297 4.529 -0.232 RESID 3 (L): C 178.876 178.876 177.501 1.375 RESID 3 (L): CA 55.529 55.529 54.478 1.051 RESID 3 (L): CB 42.150 42.150 41.937 0.213 RESID 3 (L): H 8.522 8.522 8.048 0.474 RESID 4 (G): N 109.572 109.572 108.366 1.206 RESID 4 (G): C 174.630 174.630 174.356 0.274 RESID 4 (G): CA 45.333 45.333 44.528 0.805 RESID 4 (G): H 8.349 8.349 7.935 0.414 RESID 5 (S): N 115.481 115.481 114.389 1.092 RESID 5 (S): HA 4.513 4.513 4.447 0.066 RESID 5 (S): C 174.667 174.667 174.692 -0.025 RESID 5 (S): CA 57.801 57.801 57.959 -0.158 RESID 5 (S): CB 64.536 64.536 64.130 0.406 RESID 5 (S): H 8.119 8.119 8.125 -0.006 RESID 6 (L): N 121.895 121.895 122.657 -0.762 RESID 6 (L): HA 4.654 4.654 4.245 0.409 RESID 6 (L): C 177.932 177.932 176.336 1.596 RESID 6 (L): CA 53.922 53.922 54.403 -0.481 RESID 6 (L): CB 44.606 44.606 42.108 2.498 RESID 6 (L): H 8.319 8.319 8.117 0.202 RESID 7 (D): N 121.978 121.978 124.347 -2.369 RESID 7 (D): HA 4.606 4.606 4.635 -0.029 RESID 7 (D): C 176.477 176.477 177.490 -1.013 RESID 7 (D): CA 53.218 53.218 54.218 -1.000 RESID 7 (D): CB 40.958 40.958 42.581 -1.623 RESID 7 (D): H 8.318 8.318 8.199 0.119 RESID 8 (Q): N 119.885 119.885 121.480 -1.595 RESID 8 (Q): HA 4.086 4.086 3.988 0.098 RESID 8 (Q): C 179.710 179.710 178.554 1.156 RESID 8 (Q): CA 59.825 59.825 59.992 -0.167 RESID 8 (Q): CB 28.484 28.484 28.732 -0.248 RESID 8 (Q): H 8.746 8.746 8.726 0.020 RESID 9 (K): N 120.863 120.863 119.251 1.612 RESID 9 (K): HA 4.197 4.197 4.145 0.052 RESID 9 (K): C 180.333 180.333 179.024 1.309 RESID 9 (K): CA 59.374 59.374 60.044 -0.670 RESID 9 (K): CB 31.957 31.957 32.152 -0.195 RESID 9 (K): H 8.454 8.454 8.138 0.316 RESID 10 (T): N 118.654 118.654 116.941 1.713 RESID 10 (T): HA 3.985 3.985 4.283 -0.298 RESID 10 (T): C 177.904 177.904 176.037 1.867 RESID 10 (T): CA 67.618 67.618 67.552 0.066 RESID 10 (T): CB 67.523 67.523 68.510 -0.987 RESID 10 (T): H 8.531 8.531 8.006 0.525 RESID 11 (F): N 123.876 123.876 122.668 1.208 RESID 11 (F): HA 3.994 3.994 4.655 -0.661 RESID 11 (F): C 177.676 177.676 178.384 -0.708 RESID 11 (F): CA 63.219 63.219 59.002 4.217 RESID 11 (F): CB 39.346 39.346 38.577 0.769 RESID 11 (F): H 9.296 9.296 9.041 0.255 RESID 12 (S): N 114.219 114.219 117.130 -2.911 RESID 12 (S): HA 4.151 4.151 4.121 0.030 RESID 12 (S): C 177.922 177.922 176.781 1.141 RESID 12 (S): CA 62.899 62.899 62.173 0.726 RESID 12 (S): CB 63.194 63.194 63.113 0.081 RESID 12 (S): H 8.306 8.306 8.410 -0.104 RESID 13 (I): N 123.613 123.613 121.634 1.979 RESID 13 (I): HA 3.837 3.837 3.663 0.174 RESID 13 (I): C 179.563 179.563 177.543 2.020 RESID 13 (I): CA 65.100 65.100 65.339 -0.239 RESID 13 (I): CB 38.310 38.310 38.164 0.146 RESID 13 (I): H 7.897 7.897 7.939 -0.042 RESID 14 (C): N 118.125 118.125 117.508 0.617 RESID 14 (C): HA 3.551 3.551 3.752 -0.201 RESID 14 (C): C 176.010 176.010 176.108 -0.098 RESID 14 (C): CA 64.572 64.572 63.055 1.517 RESID 14 (C): CB 26.721 26.721 25.988 0.733 RESID 14 (C): H 8.329 8.329 8.279 0.050 RESID 15 (K): N 118.532 118.532 119.131 -0.599 RESID 15 (K): HA 3.149 3.149 3.864 -0.715 RESID 15 (K): C 179.846 179.846 177.730 2.116 RESID 15 (K): CA 59.732 59.732 59.106 0.626 RESID 15 (K): CB 32.092 32.092 32.177 -0.085 RESID 15 (K): H 8.025 8.025 7.407 0.618 RESID 16 (E): N 118.138 118.138 117.923 0.215 RESID 16 (E): HA 4.027 4.027 4.144 -0.117 RESID 16 (E): C 180.959 180.959 179.043 1.916 RESID 16 (E): CA 59.142 59.142 58.003 1.139 RESID 16 (E): CB 29.113 29.113 29.612 -0.499 RESID 16 (E): H 7.403 7.403 7.512 -0.109 RESID 17 (R): N 117.969 117.969 118.978 -1.009 RESID 17 (R): HA 4.063 4.063 3.970 0.093 RESID 17 (R): C 179.544 179.544 178.861 0.683 RESID 17 (R): CA 58.155 58.155 57.873 0.282 RESID 17 (R): CB 29.967 29.967 29.797 0.170 RESID 17 (R): H 8.325 8.325 8.351 -0.026 RESID 18 (M): N 113.332 113.332 118.457 -5.125 RESID 18 (M): HA 4.561 4.561 4.330 0.231 RESID 18 (M): C 176.890 176.890 175.135 1.755 RESID 18 (M): CA 53.377 53.377 54.725 -1.348 RESID 18 (M): CB 29.724 29.724 31.219 -1.495 RESID 18 (M): H 7.718 7.718 8.094 -0.376 RESID 19 (R): N 123.288 123.288 120.012 3.276 RESID 19 (R): HA 4.151 4.151 4.193 -0.042 RESID 19 (R): C 176.556 176.556 176.954 -0.398 RESID 19 (R): CA 61.133 61.133 61.027 0.106 RESID 19 (R): CB 28.258 28.258 28.220 0.038 RESID 19 (R): H 7.152 7.152 7.727 -0.575 RESID 20 (P): HA 4.343 4.343 4.160 0.183 RESID 20 (P): CA 65.997 65.997 65.318 0.679 RESID 20 (P): CB 31.840 31.840 30.946 0.894 RESID 21 (V): N 105.802 105.802 111.385 -5.583 RESID 21 (V): HA 4.821 4.821 4.170 0.651 RESID 21 (V): C 176.261 176.261 176.582 -0.321 RESID 21 (V): CA 59.103 59.103 61.367 -2.264 RESID 21 (V): CB 30.856 30.856 30.803 0.053 RESID 21 (V): H 7.352 7.352 7.867 -0.515 RESID 22 (K): N 122.802 122.802 121.844 0.958 RESID 22 (K): HA 3.764 3.764 3.837 -0.073 RESID 22 (K): C 178.758 178.758 177.917 0.841 RESID 22 (K): CA 60.332 60.332 59.977 0.355 RESID 22 (K): CB 32.214 32.214 32.272 -0.058 RESID 22 (K): H 7.640 7.640 7.442 0.198 RESID 23 (A): N 120.067 120.067 121.312 -1.245 RESID 23 (A): HA 4.075 4.075 4.090 -0.015 RESID 23 (A): C 180.998 180.998 179.424 1.574 RESID 23 (A): CA 55.159 55.159 55.055 0.104 RESID 23 (A): CB 17.914 17.914 17.845 0.069 RESID 23 (A): H 8.571 8.571 8.289 0.282 RESID 24 (A): N 121.068 121.068 122.031 -0.963 RESID 24 (A): HA 4.162 4.162 4.107 0.055 RESID 24 (A): C 180.271 180.271 179.744 0.527 RESID 24 (A): CA 54.756 54.756 54.566 0.190 RESID 24 (A): CB 18.193 18.193 18.218 -0.025 RESID 24 (A): H 7.320 7.320 7.564 -0.244 RESID 25 (L): N 117.214 117.214 120.030 -2.816 RESID 25 (L): HA 3.711 3.711 3.900 -0.189 RESID 25 (L): C 179.524 179.524 178.638 0.886 RESID 25 (L): CA 57.951 57.951 58.479 -0.528 RESID 25 (L): CB 40.630 40.630 41.686 -1.056 RESID 25 (L): H 7.698 7.698 8.596 -0.898 RESID 26 (K): N 116.336 116.336 117.517 -1.181 RESID 26 (K): HA 4.163 4.163 4.112 0.051 RESID 26 (K): C 179.308 179.308 179.104 0.204 RESID 26 (K): CA 58.414 58.414 58.993 -0.579 RESID 26 (K): CB 32.166 32.166 32.364 -0.198 RESID 26 (K): H 7.675 7.675 7.819 -0.144 RESID 27 (Q): N 116.118 116.118 120.062 -3.944 RESID 27 (Q): HA 4.275 4.275 4.211 0.064 RESID 27 (Q): C 178.679 178.679 178.637 0.042 RESID 27 (Q): CA 56.807 56.807 58.528 -1.720 RESID 27 (Q): CB 30.020 30.020 28.657 1.363 RESID 27 (Q): H 7.520 7.520 8.258 -0.738 RESID 28 (L): N 121.335 121.335 118.663 2.672 RESID 28 (L): HA 4.153 4.153 4.160 -0.007 RESID 28 (L): C 178.168 178.168 179.013 -0.845 RESID 28 (L): CA 58.042 58.042 57.344 0.698 RESID 28 (L): CB 41.911 41.911 40.953 0.958 RESID 28 (L): H 7.506 7.506 8.330 -0.824 RESID 29 (D): N 117.486 117.486 118.971 -1.485 RESID 29 (D): HA 4.914 4.914 4.635 0.279 RESID 29 (D): C 176.772 176.772 176.527 0.245 RESID 29 (D): CA 54.126 54.126 56.664 -2.538 RESID 29 (D): CB 42.715 42.715 42.331 0.384 RESID 29 (D): H 8.120 8.120 7.793 0.327 RESID 30 (R): N 119.107 119.107 118.347 0.760 RESID 30 (R): HA 4.761 4.761 4.810 -0.049 RESID 30 (R): C 173.824 173.824 173.224 0.600 RESID 30 (R): CA 53.231 53.231 53.399 -0.168 RESID 30 (R): CB 31.311 31.311 30.580 0.731 RESID 30 (R): H 7.701 7.701 7.612 0.089 RESID 31 (P): HA 4.266 4.266 4.495 -0.229 RESID 31 (P): CA 62.945 62.945 62.665 0.280 RESID 31 (P): CB 32.014 32.014 32.928 -0.914 RESID 32 (E): N 122.391 122.391 120.403 1.988 RESID 32 (E): HA 4.188 4.188 4.517 -0.329 RESID 32 (E): C 177.401 177.401 175.913 1.488 RESID 32 (E): CA 56.389 56.389 54.588 1.801 RESID 32 (E): CB 30.188 30.188 32.310 -2.122 RESID 32 (E): H 8.454 8.454 8.796 -0.342 RESID 33 (K): N 123.127 123.127 121.244 1.883 RESID 33 (K): HA 4.176 4.176 4.506 -0.330 RESID 33 (K): C 178.482 178.482 176.193 2.289 RESID 33 (K): CA 57.127 57.127 56.116 1.011 RESID 33 (K): CB 32.640 32.640 32.746 -0.106 RESID 33 (K): H 8.338 8.338 8.354 -0.016 RESID 34 (G): N 109.507 109.507 108.326 1.181 RESID 34 (G): C 175.475 175.475 174.409 1.066 RESID 34 (G): CA 45.318 45.318 45.283 0.035 RESID 34 (G): H 8.643 8.643 8.379 0.264 RESID 35 (L): N 120.392 120.392 119.089 1.303 RESID 35 (L): HA 4.515 4.515 4.842 -0.327 RESID 35 (L): C 178.797 178.797 176.695 2.102 RESID 35 (L): CA 54.449 54.449 55.172 -0.723 RESID 35 (L): CB 43.116 43.116 44.230 -1.114 RESID 35 (L): H 7.480 7.480 7.918 -0.438 RESID 36 (S): N 118.629 118.629 111.792 6.837 RESID 36 (S): HA 4.471 4.471 4.578 -0.107 RESID 36 (S): C 175.632 175.632 174.064 1.568 RESID 36 (S): CA 57.814 57.814 57.189 0.625 RESID 36 (S): CB 64.678 64.678 63.789 0.888 RESID 36 (S): H 8.838 8.838 7.718 1.120 RESID 37 (E): N 122.722 122.722 122.199 0.523 RESID 37 (E): HA 4.014 4.014 4.105 -0.091 RESID 37 (E): C 179.976 179.976 178.156 1.820 RESID 37 (E): CA 60.578 60.578 59.462 1.116 RESID 37 (E): CB 29.349 29.349 29.780 -0.431 RESID 37 (E): H 9.018 9.018 8.900 0.118 RESID 38 (R): N 118.418 118.418 119.612 -1.194 RESID 38 (R): HA 4.113 4.113 4.125 -0.012 RESID 38 (R): C 180.212 180.212 178.577 1.635 RESID 38 (R): CA 59.448 59.448 58.913 0.535 RESID 38 (R): CB 29.807 29.807 29.726 0.081 RESID 38 (R): H 8.509 8.509 8.236 0.273 RESID 39 (E): N 119.730 119.730 118.413 1.317 RESID 39 (E): HA 4.090 4.090 4.032 0.058 RESID 39 (E): C 180.529 180.529 178.886 1.643 RESID 39 (E): CA 58.893 58.893 59.886 -0.993 RESID 39 (E): CB 30.557 30.557 28.905 1.652 RESID 39 (E): H 7.761 7.761 8.585 -0.824 RESID 40 (Q): N 121.665 121.665 117.847 3.818 RESID 40 (Q): HA 4.044 4.044 4.075 -0.031 RESID 40 (Q): C 179.760 179.760 178.534 1.226 RESID 40 (Q): CA 59.370 59.370 58.671 0.699 RESID 40 (Q): CB 28.488 28.488 28.127 0.361 RESID 40 (Q): H 8.871 8.871 7.821 1.050 RESID 41 (L): N 121.002 121.002 120.288 0.714 RESID 41 (L): HA 4.227 4.227 4.127 0.100 RESID 41 (L): C 180.841 180.841 179.333 1.508 RESID 41 (L): CA 58.290 58.290 58.053 0.237 RESID 41 (L): CB 41.601 41.601 40.970 0.631 RESID 41 (L): H 8.140 8.140 7.467 0.673 RESID 42 (E): N 119.818 119.818 118.920 0.898 RESID 42 (E): HA 4.234 4.234 3.964 0.270 RESID 42 (E): C 179.603 179.603 178.778 0.825 RESID 42 (E): CA 58.910 58.910 59.680 -0.770 RESID 42 (E): CB 28.967 28.967 29.448 -0.482 RESID 42 (E): H 7.894 7.894 7.882 0.012 RESID 43 (H): N 119.964 119.964 118.888 1.076 RESID 43 (H): HA 4.421 4.421 4.307 0.114 RESID 43 (H): C 179.140 179.140 177.902 1.238 RESID 43 (H): CA 59.813 59.813 60.203 -0.390 RESID 43 (H): CB 29.444 29.444 29.867 -0.423 RESID 43 (H): H 8.437 8.437 8.853 -0.416 RESID 44 (T): N 117.768 117.768 116.408 1.360 RESID 44 (T): HA 3.884 3.884 3.930 -0.046 RESID 44 (T): C 179.008 179.008 176.371 2.637 RESID 44 (T): CA 67.603 67.603 67.700 -0.097 RESID 44 (T): CB 68.981 68.981 68.791 0.190 RESID 44 (T): H 8.589 8.589 8.253 0.336 RESID 45 (R): N 121.750 121.750 120.956 0.794 RESID 45 (R): HA 3.879 3.879 4.092 -0.213 RESID 45 (R): C 178.817 178.817 178.645 0.172 RESID 45 (R): CA 60.859 60.859 59.212 1.647 RESID 45 (R): CB 30.716 30.716 29.020 1.696 RESID 45 (R): H 8.255 8.255 7.519 0.736 RESID 46 (Q): N 116.576 116.576 119.622 -3.046 RESID 46 (Q): HA 4.024 4.024 4.108 -0.084 RESID 46 (Q): C 181.018 181.018 178.714 2.304 RESID 46 (Q): CA 59.575 59.575 58.698 0.877 RESID 46 (Q): CB 27.755 27.755 28.016 -0.261 RESID 46 (Q): H 8.328 8.328 8.363 -0.035 RESID 47 (C): N 118.569 118.569 119.525 -0.956 RESID 47 (C): HA 4.083 4.083 4.061 0.022 RESID 47 (C): C 177.244 177.244 176.896 0.348 RESID 47 (C): CA 64.104 64.104 63.945 0.159 RESID 47 (C): CB 27.063 27.063 27.793 -0.730 RESID 47 (C): H 8.029 8.029 8.279 -0.250 RESID 48 (L): N 119.873 119.873 121.629 -1.756 RESID 48 (L): HA 4.069 4.069 4.073 -0.004 RESID 48 (L): C 179.839 179.839 178.663 1.176 RESID 48 (L): CA 58.313 58.313 58.567 -0.254 RESID 48 (L): CB 42.225 42.225 42.424 -0.199 RESID 48 (L): H 8.539 8.539 8.473 0.066 RESID 49 (I): N 119.523 119.523 117.133 2.390 RESID 49 (I): HA 3.970 3.970 3.998 -0.028 RESID 49 (I): C 178.188 178.188 177.581 0.607 RESID 49 (I): CA 66.211 66.211 65.285 0.926 RESID 49 (I): CB 37.995 37.995 37.307 0.688 RESID 49 (I): H 8.516 8.516 8.399 0.117 RESID 50 (K): N 118.622 118.622 120.261 -1.639 RESID 50 (K): HA 4.193 4.193 4.123 0.070 RESID 50 (K): C 181.391 181.391 178.908 2.483 RESID 50 (K): CA 59.547 59.547 59.569 -0.022 RESID 50 (K): CB 32.590 32.590 32.147 0.443 RESID 50 (K): H 7.522 7.522 7.540 -0.018 RESID 51 (I): N 119.288 119.288 119.203 0.085 RESID 51 (I): HA 3.449 3.449 3.639 -0.190 RESID 51 (I): C 178.384 178.384 177.828 0.556 RESID 51 (I): CA 65.767 65.767 65.505 0.262 RESID 51 (I): CB 38.980 38.980 37.872 1.108 RESID 51 (I): H 8.107 8.107 8.261 -0.154 RESID 52 (G): N 108.211 108.211 106.382 1.829 RESID 52 (G): C 178.168 178.168 174.954 3.214 RESID 52 (G): CA 47.064 47.064 46.444 0.620 RESID 52 (G): H 9.224 9.224 8.166 1.058 RESID 53 (D): N 124.013 124.013 123.106 0.907 RESID 53 (D): HA 4.534 4.534 4.441 0.093 RESID 53 (D): C 179.976 179.976 178.004 1.972 RESID 53 (D): CA 57.628 57.628 57.289 0.339 RESID 53 (D): CB 39.282 39.282 41.092 -1.810 RESID 53 (D): H 9.091 9.091 8.340 0.751 RESID 54 (H): N 121.598 121.598 118.150 3.448 RESID 54 (H): HA 4.406 4.406 4.317 0.089 RESID 54 (H): C 178.982 178.982 178.130 0.852 RESID 54 (H): CA 60.460 60.460 59.574 0.886 RESID 54 (H): CB 31.567 31.567 29.947 1.620 RESID 54 (H): H 7.664 7.664 7.986 -0.322 RESID 55 (I): N 121.892 121.892 121.142 0.750 RESID 55 (I): HA 3.184 3.184 3.481 -0.297 RESID 55 (I): C 178.188 178.188 177.588 0.600 RESID 55 (I): CA 67.677 67.677 65.973 1.704 RESID 55 (I): CB 37.244 37.244 37.476 -0.232 RESID 55 (I): H 8.255 8.255 8.249 0.006 RESID 56 (T): N 115.458 115.458 116.033 -0.575 RESID 56 (T): HA 3.759 3.759 3.885 -0.126 RESID 56 (T): C 180.195 180.195 176.902 3.293 RESID 56 (T): CA 67.551 67.551 66.942 0.609 RESID 56 (T): CB 68.756 68.756 68.692 0.064 RESID 56 (T): H 8.047 8.047 7.726 0.321 RESID 57 (E): N 121.544 121.544 119.827 1.717 RESID 57 (E): HA 3.954 3.954 4.155 -0.201 RESID 57 (E): C 180.979 180.979 177.745 3.234 RESID 57 (E): CA 59.379 59.379 58.502 0.877 RESID 57 (E): CB 28.740 28.740 28.973 -0.233 RESID 57 (E): H 7.591 7.591 8.500 -0.909 RESID 58 (C): N 118.970 118.970 117.347 1.623 RESID 58 (C): HA 3.940 3.940 4.084 -0.144 RESID 58 (C): C 178.089 178.089 176.920 1.169 RESID 58 (C): CA 63.222 63.222 62.255 0.967 RESID 58 (C): CB 26.562 26.562 27.981 -1.419 RESID 58 (C): H 8.206 8.206 7.557 0.649 RESID 59 (L): N 116.873 116.873 120.656 -3.783 RESID 59 (L): HA 4.251 4.251 4.052 0.199 RESID 59 (L): C 179.033 179.033 178.801 0.232 RESID 59 (L): CA 56.039 56.039 57.349 -1.310 RESID 59 (L): CB 41.037 41.037 41.709 -0.673 RESID 59 (L): H 7.726 7.726 8.123 -0.397 RESID 60 (K): N 117.911 117.911 117.738 0.173 RESID 60 (K): HA 4.131 4.131 4.073 0.058 RESID 60 (K): C 177.912 177.912 177.277 0.635 RESID 60 (K): CA 58.537 58.537 58.189 0.348 RESID 60 (K): CB 32.390 32.390 31.653 0.737 RESID 60 (K): H 7.298 7.298 7.945 -0.647 RESID 61 (E): N 115.507 115.507 117.439 -1.932 RESID 61 (E): HA 3.889 3.889 4.019 -0.130 RESID 61 (E): C 176.576 176.576 176.942 -0.366 RESID 61 (E): CA 57.051 57.051 57.473 -0.422 RESID 61 (E): CB 29.734 29.734 29.936 -0.202 RESID 61 (E): H 7.084 7.084 7.335 -0.251 RESID 62 (Y): N 118.581 118.581 119.155 -0.574 RESID 62 (Y): HA 4.706 4.706 4.472 0.234 RESID 62 (Y): C 175.935 175.935 176.420 -0.485 RESID 62 (Y): CA 57.147 57.147 57.393 -0.246 RESID 62 (Y): CB 40.385 40.385 38.884 1.501 RESID 62 (Y): H 7.387 7.387 7.356 0.031 RESID 63 (T): N 109.064 109.064 113.184 -4.120 RESID 63 (T): HA 4.507 4.507 4.276 0.231 RESID 63 (T): C 175.888 175.888 175.138 0.750 RESID 63 (T): CA 61.684 61.684 62.761 -1.077 RESID 63 (T): CB 70.092 70.092 69.210 0.882 RESID 63 (T): H 8.471 8.471 8.310 0.161 RESID 64 (N): N 123.204 123.204 121.361 1.843 RESID 64 (N): HA 5.171 5.171 4.877 0.294 RESID 64 (N): C 175.495 175.495 175.538 -0.043 RESID 64 (N): CA 51.137 51.137 52.197 -1.060 RESID 64 (N): CB 39.680 39.680 39.103 0.577 RESID 64 (N): H 7.993 7.993 8.274 -0.281 RESID 65 (P): HA 4.270 4.270 4.267 0.003 RESID 65 (P): CA 65.692 65.692 65.490 0.202 RESID 65 (P): CB 32.399 32.399 31.963 0.436 RESID 66 (E): N 118.060 118.060 117.163 0.897 RESID 66 (E): HA 4.132 4.132 3.965 0.167 RESID 66 (E): C 180.409 180.409 179.172 1.237 RESID 66 (E): CA 59.374 59.374 59.942 -0.568 RESID 66 (E): CB 28.803 28.803 28.573 0.230 RESID 66 (E): H 8.297 8.297 8.974 -0.677 RESID 67 (Q): N 120.531 120.531 118.730 1.801 RESID 67 (Q): HA 4.167 4.167 4.052 0.115 RESID 67 (Q): C 179.072 179.072 178.538 0.534 RESID 67 (Q): CA 58.828 58.828 58.861 -0.033 RESID 67 (Q): CB 29.243 29.243 28.900 0.343 RESID 67 (Q): H 7.738 7.738 7.640 0.098 RESID 68 (I): N 119.632 119.632 118.287 1.345 RESID 68 (I): HA 3.548 3.548 3.899 -0.351 RESID 68 (I): C 178.109 178.109 177.834 0.275 RESID 68 (I): CA 66.597 66.597 64.865 1.732 RESID 68 (I): CB 38.939 38.939 37.355 1.584 RESID 68 (I): H 7.956 7.956 8.197 -0.241 RESID 69 (K): N 117.236 117.236 119.931 -2.695 RESID 69 (K): HA 3.929 3.929 3.997 -0.068 RESID 69 (K): C 180.271 180.271 178.694 1.577 RESID 69 (K): CA 59.921 59.921 59.343 0.578 RESID 69 (K): CB 32.607 32.607 31.863 0.744 RESID 69 (K): H 7.665 7.665 8.260 -0.595 RESID 70 (Q): N 118.748 118.748 120.996 -2.248 RESID 70 (Q): HA 3.855 3.855 3.925 -0.070 RESID 70 (Q): C 179.131 179.131 178.077 1.054 RESID 70 (Q): CA 58.252 58.252 59.147 -0.895 RESID 70 (Q): CB 28.677 28.677 28.633 0.044 RESID 70 (Q): H 7.787 7.787 7.936 -0.149 RESID 71 (W): N 118.896 118.896 119.191 -0.295 RESID 71 (W): HA 4.043 4.043 4.283 -0.240 RESID 71 (W): C 178.679 178.679 178.758 -0.079 RESID 71 (W): CA 61.949 61.949 60.140 1.809 RESID 71 (W): CB 28.244 28.244 29.300 -1.056 RESID 71 (W): H 8.374 8.374 8.391 -0.017 RESID 72 (R): N 122.698 122.698 119.016 3.682 RESID 72 (R): HA 3.819 3.819 3.917 -0.098 RESID 72 (R): C 178.561 178.561 178.741 -0.180 RESID 72 (R): CA 61.032 61.032 60.105 0.927 RESID 72 (R): CB 30.269 30.269 29.920 0.349 RESID 72 (R): H 8.808 8.808 8.477 0.331 RESID 73 (K): N 116.946 116.946 119.160 -2.214 RESID 73 (K): HA 4.180 4.180 4.068 0.112 RESID 73 (K): C 179.622 179.622 178.541 1.081 RESID 73 (K): CA 59.535 59.535 60.273 -0.738 RESID 73 (K): CB 31.715 31.715 32.483 -0.768 RESID 73 (K): H 7.380 7.380 7.762 -0.382 RESID 74 (N): N 116.434 116.434 118.801 -2.367 RESID 74 (N): HA 4.277 4.277 4.406 -0.129 RESID 74 (N): C 178.148 178.148 177.681 0.467 RESID 74 (N): CA 55.863 55.863 56.278 -0.415 RESID 74 (N): CB 38.034 38.034 37.967 0.067 RESID 74 (N): H 8.309 8.309 8.435 -0.126 RESID 75 (L): N 118.967 118.967 120.852 -1.885 RESID 75 (L): HA 4.125 4.125 4.207 -0.082 RESID 75 (L): C 180.251 180.251 179.046 1.205 RESID 75 (L): CA 58.827 58.827 58.388 0.439 RESID 75 (L): CB 40.984 40.984 40.867 0.117 RESID 75 (L): H 8.635 8.635 8.435 0.200 RESID 76 (W): N 118.544 118.544 119.540 -0.996 RESID 76 (W): HA 4.579 4.579 4.292 0.287 RESID 76 (W): C 180.900 180.900 179.324 1.576 RESID 76 (W): CA 61.416 61.416 60.340 1.076 RESID 76 (W): CB 29.098 29.098 29.422 -0.324 RESID 76 (W): H 8.006 8.006 7.400 0.606 RESID 77 (I): N 121.982 121.982 119.222 2.760 RESID 77 (I): HA 3.831 3.831 3.713 0.118 RESID 77 (I): C 181.254 181.254 177.873 3.381 RESID 77 (I): CA 66.041 66.041 65.184 0.857 RESID 77 (I): CB 37.350 37.350 37.924 -0.574 RESID 77 (I): H 8.893 8.893 8.617 0.276 RESID 78 (F): N 123.458 123.458 121.532 1.926 RESID 78 (F): HA 4.044 4.044 4.201 -0.157 RESID 78 (F): C 177.618 177.618 177.541 0.077 RESID 78 (F): CA 63.080 63.080 61.681 1.399 RESID 78 (F): CB 38.710 38.710 39.159 -0.449 RESID 78 (F): H 8.753 8.753 8.240 0.513 RESID 79 (V): N 117.726 117.726 119.462 -1.736 RESID 79 (V): HA 3.479 3.479 3.610 -0.131 RESID 79 (V): C 178.876 178.876 178.426 0.450 RESID 79 (V): CA 66.813 66.813 66.489 0.324 RESID 79 (V): CB 31.572 31.572 31.326 0.246 RESID 79 (V): H 8.232 8.232 8.521 -0.289 RESID 80 (S): N 114.568 114.568 115.568 -1.000 RESID 80 (S): HA 4.339 4.339 4.437 -0.098 RESID 80 (S): C 176.261 176.261 176.402 -0.141 RESID 80 (S): CA 61.337 61.337 61.730 -0.393 RESID 80 (S): CB 62.712 62.712 62.937 -0.225 RESID 80 (S): H 8.353 8.353 8.279 0.074 RESID 81 (K): N 121.180 121.180 118.999 2.181 RESID 81 (K): HA 4.198 4.198 4.179 0.019 RESID 81 (K): C 178.305 178.305 177.193 1.112 RESID 81 (K): CA 57.104 57.104 58.087 -0.983 RESID 81 (K): CB 30.659 30.659 31.828 -1.169 RESID 81 (K): H 7.481 7.481 7.448 0.033 RESID 82 (F): N 117.950 117.950 118.964 -1.014 RESID 82 (F): HA 4.397 4.397 4.973 -0.576 RESID 82 (F): C 174.787 174.787 174.905 -0.118 RESID 82 (F): CA 58.398 58.398 57.772 0.626 RESID 82 (F): CB 38.937 38.937 39.040 -0.103 RESID 82 (F): H 8.256 8.256 8.201 0.055 RESID 83 (T): N 109.995 109.995 112.221 -2.226 RESID 83 (T): HA 4.988 4.988 4.750 0.238 RESID 83 (T): C 174.138 174.138 173.249 0.889 RESID 83 (T): CA 59.609 59.609 59.857 -0.248 RESID 83 (T): CB 71.080 71.080 70.287 0.793 RESID 83 (T): H 7.665 7.665 7.411 0.254 RESID 84 (E): N 119.416 119.416 120.173 -0.757 RESID 84 (E): HA 4.395 4.395 4.424 -0.029 RESID 84 (E): C 177.912 177.912 176.452 1.460 RESID 84 (E): CA 56.496 56.496 56.481 0.015 RESID 84 (E): CB 29.522 29.522 29.763 -0.241 RESID 84 (E): H 8.409 8.409 8.525 -0.116 RESID 85 (F): N 120.265 120.265 121.914 -1.649 RESID 85 (F): HA 4.891 4.891 4.523 0.368 RESID 85 (F): C 175.809 175.809 175.478 0.331 RESID 85 (F): CA 56.109 56.109 56.344 -0.235 RESID 85 (F): CB 41.188 41.188 39.103 2.085 RESID 85 (F): H 8.210 8.210 7.321 0.889 RESID 86 (D): N 118.128 118.128 124.313 -6.185 RESID 86 (D): HA 4.736 4.736 4.478 0.258 RESID 86 (D): C 176.986 176.986 177.478 -0.492 RESID 86 (D): CA 53.183 53.183 55.454 -2.271 RESID 86 (D): CB 42.533 42.533 42.924 -0.391 RESID 86 (D): H 8.119 8.119 8.699 -0.580 RESID 87 (A): N 121.912 121.912 128.316 -6.404 RESID 87 (A): HA 3.989 3.989 4.096 -0.107 RESID 87 (A): C 180.378 180.378 179.502 0.876 RESID 87 (A): CA 56.075 56.075 55.328 0.748 RESID 87 (A): CB 20.207 20.207 18.938 1.269 RESID 87 (A): H 8.757 8.757 8.589 0.168 RESID 88 (R): N 117.072 117.072 119.146 -2.074 RESID 88 (R): HA 3.956 3.956 3.950 0.006 RESID 88 (R): C 179.975 179.975 177.822 2.153 RESID 88 (R): CA 59.252 59.252 59.602 -0.350 RESID 88 (R): CB 29.613 29.613 30.257 -0.644 RESID 88 (R): H 8.147 8.147 8.728 -0.581 RESID 89 (K): N 121.809 121.809 119.425 2.384 RESID 89 (K): HA 3.909 3.909 3.934 -0.025 RESID 89 (K): C 179.505 179.505 178.763 0.742 RESID 89 (K): CA 58.986 58.986 58.535 0.451 RESID 89 (K): CB 32.334 32.334 31.448 0.886 RESID 89 (K): H 8.022 8.022 7.703 0.319 RESID 90 (L): N 118.429 118.429 121.470 -3.041 RESID 90 (L): HA 3.744 3.744 3.819 -0.075 RESID 90 (L): C 178.069 178.069 177.808 0.261 RESID 90 (L): CA 58.043 58.043 58.128 -0.085 RESID 90 (L): CB 42.462 42.462 41.671 0.791 RESID 90 (L): H 8.139 8.139 8.537 -0.398 RESID 91 (H): N 117.214 117.214 118.449 -1.235 RESID 91 (H): HA 3.979 3.979 2.876 1.103 RESID 91 (H): C 178.069 178.069 176.840 1.229 RESID 91 (H): CA 58.178 58.178 58.901 -0.723 RESID 91 (H): CB 29.428 29.428 29.284 0.144 RESID 91 (H): H 7.379 7.379 7.313 0.066 RESID 92 (K): N 118.466 118.466 119.691 -1.225 RESID 92 (K): HA 3.635 3.635 3.722 -0.087 RESID 92 (K): C 180.310 180.310 178.636 1.674 RESID 92 (K): CA 59.924 59.924 58.825 1.099 RESID 92 (K): CB 32.365 32.365 31.773 0.592 RESID 92 (K): H 7.599 7.599 7.373 0.226 RESID 93 (L): N 120.752 120.752 120.502 0.250 RESID 93 (L): HA 3.983 3.983 3.864 0.119 RESID 93 (L): C 181.269 181.269 178.443 2.826 RESID 93 (L): CA 58.000 58.000 58.600 -0.600 RESID 93 (L): CB 42.339 42.339 41.601 0.738 RESID 93 (L): H 8.351 8.351 7.978 0.373 RESID 94 (Y): N 122.311 122.311 119.890 2.421 RESID 94 (Y): HA 4.136 4.136 4.014 0.122 RESID 94 (Y): C 176.789 176.789 177.570 -0.781 RESID 94 (Y): CA 61.300 61.300 61.990 -0.690 RESID 94 (Y): CB 38.578 38.578 38.429 0.149 RESID 94 (Y): H 8.290 8.290 8.656 -0.366 RESID 95 (K): N 117.851 117.851 118.781 -0.930 RESID 95 (K): HA 3.426 3.426 3.741 -0.315 RESID 95 (K): C 180.684 180.684 179.129 1.555 RESID 95 (K): CA 59.379 59.379 60.007 -0.628 RESID 95 (K): CB 31.248 31.248 32.271 -1.023 RESID 95 (K): H 8.180 8.180 8.115 0.065 RESID 96 (H): N 117.611 117.611 117.958 -0.347 RESID 96 (H): HA 4.213 4.213 4.280 -0.067 RESID 96 (H): C 178.266 178.266 177.268 0.998 RESID 96 (H): CA 59.274 59.274 59.751 -0.477 RESID 96 (H): CB 30.203 30.203 30.123 0.080 RESID 96 (H): H 8.049 8.049 8.075 -0.026 RESID 97 (A): N 122.617 122.617 122.690 -0.073 RESID 97 (A): HA 4.091 4.091 4.018 0.073 RESID 97 (A): C 181.352 181.352 179.658 1.694 RESID 97 (A): CA 54.645 54.645 55.237 -0.592 RESID 97 (A): CB 17.769 17.769 18.159 -0.390 RESID 97 (A): H 8.104 8.104 8.179 -0.075 RESID 98 (I): N 111.626 111.626 118.476 -6.850 RESID 98 (I): HA 4.109 4.109 3.572 0.537 RESID 98 (I): C 178.561 178.561 177.297 1.264 RESID 98 (I): CA 62.730 62.730 64.099 -1.369 RESID 98 (I): CB 37.646 37.646 37.843 -0.197 RESID 98 (I): H 7.636 7.636 7.756 -0.120 RESID 99 (K): N 124.158 124.158 120.249 3.909 RESID 99 (K): HA 4.045 4.045 3.862 0.183 RESID 99 (K): C 179.111 179.111 179.215 -0.104 RESID 99 (K): CA 59.070 59.070 59.212 -0.142 RESID 99 (K): CB 32.172 32.172 32.102 0.070 RESID 99 (K): H 7.359 7.359 7.796 -0.437 RESID 100 (K): N 118.333 118.333 118.708 -0.375 RESID 100 (K): HA 4.143 4.143 4.007 0.136 RESID 100 (K): C 179.111 179.111 179.014 0.097 RESID 100 (K): CA 57.212 57.212 59.074 -1.862 RESID 100 (K): CB 31.742 31.742 32.284 -0.542 RESID 100 (K): H 7.937 7.937 8.120 -0.183 RESID 101 (R): N 121.125 121.125 117.010 4.115 RESID 101 (R): HA 4.129 4.129 4.155 -0.026 RESID 101 (R): C 178.541 178.541 176.869 1.672 RESID 101 (R): CA 58.166 58.166 57.796 0.370 RESID 101 (R): CB 30.591 30.591 30.518 0.073 RESID 101 (R): H 7.895 7.895 7.312 0.583 RESID 102 (Q): N 119.756 119.756 117.581 2.175 RESID 102 (Q): HA 4.207 4.207 4.445 -0.238 RESID 102 (Q): C 178.129 178.129 174.051 4.078 RESID 102 (Q): CA 56.912 56.912 55.094 1.818 RESID 102 (Q): CB 28.921 28.921 29.234 -0.313 RESID 102 (Q): H 8.167 8.167 7.535 0.632 RESID 103 (E): N 120.553 120.553 124.788 -4.235 RESID 103 (E): HA 4.200 4.200 4.204 -0.004 RESID 103 (E): C 178.286 178.286 175.693 2.593 RESID 103 (E): CA 57.505 57.505 57.165 0.340 RESID 103 (E): CB 29.924 29.924 29.970 -0.046 RESID 103 (E): H 8.189 8.189 8.571 -0.382 RESID 104 (S): N 115.381 115.381 118.668 -3.287 RESID 104 (S): HA 4.431 4.431 4.500 -0.069 RESID 104 (S): C 175.750 175.750 173.314 2.436 RESID 104 (S): CA 59.154 59.154 57.718 1.436 RESID 104 (S): CB 63.456 63.456 64.492 -1.036 RESID 104 (S): H 8.099 8.099 8.373 -0.274 RESID 105 (Q): N 121.635 121.635 121.535 0.100 RESID 105 (Q): HA 4.335 4.335 4.711 -0.376 RESID 105 (Q): C 177.008 177.008 174.803 2.205 RESID 105 (Q): CA 56.053 56.053 55.382 0.671 RESID 105 (Q): CB 29.128 29.128 31.085 -1.957 RESID 105 (Q): H 8.170 8.170 8.380 -0.210 RESID 106 (Q): N 120.850 120.850 118.887 1.963 RESID 106 (Q): HA 4.331 4.331 4.519 -0.188 RESID 106 (Q): C 176.713 176.713 174.848 1.865 RESID 106 (Q): CA 55.951 55.951 55.569 0.382 RESID 106 (Q): CB 29.254 29.254 30.344 -1.090 RESID 106 (Q): H 8.281 8.281 8.464 -0.183 RESID 107 (N): N 120.271 120.271 122.985 -2.714 RESID 107 (N): HA 4.790 4.790 4.493 0.297 RESID 107 (N): C 175.337 175.337 174.337 1.000 RESID 107 (N): CA 53.353 53.353 53.781 -0.428 RESID 107 (N): CB 39.094 39.094 37.350 1.744 RESID 107 (N): H 8.434 8.434 8.942 -0.508 N HA C CA CB H RESID 3 (L): 2.620 -0.232 1.375 1.051 0.213 0.474 RESID 4 (G): 1.206 ----- 0.274 0.805 ----- 0.414 RESID 5 (S): 1.092 0.066 -0.025 -0.158 0.406 -0.006 RESID 6 (L): -0.762 0.409 1.596 -0.481 2.498 0.202 RESID 7 (D): -2.369 -0.029 -1.013 -1.000 -1.623 0.119 RESID 8 (Q): -1.595 0.098 1.156 -0.167 -0.248 0.020 RESID 9 (K): 1.612 0.052 1.309 -0.670 -0.195 0.316 RESID 10 (T): 1.713 -0.298 1.867 0.066 -0.987 0.525 RESID 11 (F): 1.208 -0.661 -0.708 4.217 0.769 0.255 RESID 12 (S): -2.911 0.030 1.141 0.726 0.081 -0.104 RESID 13 (I): 1.979 0.174 2.020 -0.239 0.146 -0.042 RESID 14 (C): 0.617 -0.201 -0.098 1.517 0.733 0.050 RESID 15 (K): -0.599 -0.715 2.116 0.626 -0.085 0.618 RESID 16 (E): 0.215 -0.117 1.916 1.139 -0.499 -0.109 RESID 17 (R): -1.009 0.093 0.683 0.282 0.170 -0.026 RESID 18 (M): -5.125 0.231 1.755 -1.348 -1.495 -0.376 RESID 19 (R): 3.276 -0.042 -0.398 0.106 0.038 -0.575 RESID 20 (P): ----- 0.183 ----- 0.679 0.894 ----- RESID 21 (V): -5.583 0.651 -0.321 -2.264 0.053 -0.515 RESID 22 (K): 0.958 -0.073 0.841 0.355 -0.058 0.198 RESID 23 (A): -1.245 -0.015 1.574 0.104 0.069 0.282 RESID 24 (A): -0.963 0.055 0.527 0.190 -0.025 -0.244 RESID 25 (L): -2.816 -0.189 0.886 -0.528 -1.056 -0.898 RESID 26 (K): -1.181 0.051 0.204 -0.579 -0.198 -0.144 RESID 27 (Q): -3.944 0.064 0.042 -1.720 1.363 -0.738 RESID 28 (L): 2.672 -0.007 -0.845 0.698 0.958 -0.824 RESID 29 (D): -1.485 0.279 0.245 -2.538 0.384 0.327 RESID 30 (R): 0.760 -0.049 0.600 -0.168 0.731 0.089 RESID 31 (P): ----- -0.229 ----- 0.280 -0.914 ----- RESID 32 (E): 1.988 -0.329 1.488 1.801 -2.122 -0.342 RESID 33 (K): 1.883 -0.330 2.289 1.011 -0.106 -0.016 RESID 34 (G): 1.181 ----- 1.066 0.035 ----- 0.264 RESID 35 (L): 1.303 -0.327 2.102 -0.723 -1.114 -0.438 RESID 36 (S): 6.837 -0.107 1.568 0.625 0.888 1.120 RESID 37 (E): 0.523 -0.091 1.820 1.116 -0.431 0.118 RESID 38 (R): -1.194 -0.012 1.635 0.535 0.081 0.273 RESID 39 (E): 1.317 0.058 1.643 -0.993 1.652 -0.824 RESID 40 (Q): 3.818 -0.031 1.226 0.699 0.361 1.050 RESID 41 (L): 0.714 0.100 1.508 0.237 0.631 0.673 RESID 42 (E): 0.898 0.270 0.825 -0.770 -0.482 0.012 RESID 43 (H): 1.076 0.114 1.238 -0.390 -0.423 -0.416 RESID 44 (T): 1.360 -0.046 2.637 -0.097 0.190 0.336 RESID 45 (R): 0.794 -0.213 0.172 1.647 1.696 0.736 RESID 46 (Q): -3.046 -0.084 2.304 0.877 -0.261 -0.035 RESID 47 (C): -0.956 0.022 0.348 0.159 -0.730 -0.250 RESID 48 (L): -1.756 -0.004 1.176 -0.254 -0.199 0.066 RESID 49 (I): 2.390 -0.028 0.607 0.926 0.688 0.117 RESID 50 (K): -1.639 0.070 2.483 -0.022 0.443 -0.018 RESID 51 (I): 0.085 -0.190 0.556 0.262 1.108 -0.154 RESID 52 (G): 1.829 ----- 3.214 0.620 ----- 1.058 RESID 53 (D): 0.907 0.093 1.972 0.339 -1.810 0.751 RESID 54 (H): 3.448 0.089 0.852 0.886 1.620 -0.322 RESID 55 (I): 0.750 -0.297 0.600 1.704 -0.232 0.006 RESID 56 (T): -0.575 -0.126 3.293 0.609 0.064 0.321 RESID 57 (E): 1.717 -0.201 3.234 0.877 -0.233 -0.909 RESID 58 (C): 1.623 -0.144 1.169 0.967 -1.419 0.649 RESID 59 (L): -3.783 0.199 0.232 -1.310 -0.673 -0.397 RESID 60 (K): 0.173 0.058 0.635 0.348 0.737 -0.647 RESID 61 (E): -1.932 -0.130 -0.366 -0.422 -0.202 -0.251 RESID 62 (Y): -0.574 0.234 -0.485 -0.246 1.501 0.031 RESID 63 (T): -4.120 0.231 0.750 -1.077 0.882 0.161 RESID 64 (N): 1.843 0.294 -0.043 -1.060 0.577 -0.281 RESID 65 (P): ----- 0.003 ----- 0.202 0.436 ----- RESID 66 (E): 0.897 0.167 1.237 -0.568 0.230 -0.677 RESID 67 (Q): 1.801 0.115 0.534 -0.033 0.343 0.098 RESID 68 (I): 1.345 -0.351 0.275 1.732 1.584 -0.241 RESID 69 (K): -2.695 -0.068 1.577 0.578 0.744 -0.595 RESID 70 (Q): -2.248 -0.070 1.054 -0.895 0.044 -0.149 RESID 71 (W): -0.295 -0.240 -0.079 1.809 -1.056 -0.017 RESID 72 (R): 3.682 -0.098 -0.180 0.927 0.349 0.331 RESID 73 (K): -2.214 0.112 1.081 -0.738 -0.768 -0.382 RESID 74 (N): -2.367 -0.129 0.467 -0.415 0.067 -0.126 RESID 75 (L): -1.885 -0.082 1.205 0.439 0.117 0.200 RESID 76 (W): -0.996 0.287 1.576 1.076 -0.324 0.606 RESID 77 (I): 2.760 0.118 3.381 0.857 -0.574 0.276 RESID 78 (F): 1.926 -0.157 0.077 1.399 -0.449 0.513 RESID 79 (V): -1.736 -0.131 0.450 0.324 0.246 -0.289 RESID 80 (S): -1.000 -0.098 -0.141 -0.393 -0.225 0.074 RESID 81 (K): 2.181 0.019 1.112 -0.983 -1.169 0.033 RESID 82 (F): -1.014 -0.576 -0.118 0.626 -0.103 0.055 RESID 83 (T): -2.226 0.238 0.889 -0.248 0.793 0.254 RESID 84 (E): -0.757 -0.029 1.460 0.015 -0.241 -0.116 RESID 85 (F): -1.649 0.368 0.331 -0.235 2.085 0.889 RESID 86 (D): -6.185 0.258 -0.492 -2.271 -0.391 -0.580 RESID 87 (A): -6.404 -0.107 0.876 0.748 1.269 0.168 RESID 88 (R): -2.074 0.006 2.153 -0.350 -0.644 -0.581 RESID 89 (K): 2.384 -0.025 0.742 0.451 0.886 0.319 RESID 90 (L): -3.041 -0.075 0.261 -0.085 0.791 -0.398 RESID 91 (H): -1.235 1.103 1.229 -0.723 0.144 0.066 RESID 92 (K): -1.225 -0.087 1.674 1.099 0.592 0.226 RESID 93 (L): 0.250 0.119 2.826 -0.600 0.738 0.373 RESID 94 (Y): 2.421 0.122 -0.781 -0.690 0.149 -0.366 RESID 95 (K): -0.930 -0.315 1.555 -0.628 -1.023 0.065 RESID 96 (H): -0.347 -0.067 0.998 -0.477 0.080 -0.026 RESID 97 (A): -0.073 0.073 1.694 -0.592 -0.390 -0.075 RESID 98 (I): -6.850 0.537 1.264 -1.369 -0.197 -0.120 RESID 99 (K): 3.909 0.183 -0.104 -0.142 0.070 -0.437 RESID 100 (K): -0.375 0.136 0.097 -1.862 -0.542 -0.183 RESID 101 (R): 4.115 -0.026 1.672 0.370 0.073 0.583 RESID 102 (Q): 2.175 -0.238 4.078 1.818 -0.313 0.632 RESID 103 (E): -4.235 -0.004 2.593 0.340 -0.046 -0.382 RESID 104 (S): -3.287 -0.069 2.436 1.436 -1.036 -0.274 RESID 105 (Q): 0.100 -0.376 2.205 0.671 -1.957 -0.210 RESID 106 (Q): 1.963 -0.188 1.865 0.382 -1.090 -0.183 RESID 107 (N): -2.714 0.297 1.000 -0.428 1.744 -0.508 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 102 Average Difference: 0.205 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 109 Average Difference: 0.013 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.485 ppm Count: 103 Average Difference: -1.078 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 106 Average Difference: -0.128 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 103 Average Difference: -0.052 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 102 Average Difference: -0.006 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.356 0.089 RESID 2 (P): C 178.089 178.089 177.546 0.543 RESID 2 (P): CA 63.306 63.306 64.524 -1.218 RESID 2 (P): CB 32.468 32.468 32.206 0.262 RESID 3 (L): N 122.239 122.239 118.452 3.787 RESID 3 (L): HA 4.297 4.297 4.406 -0.109 RESID 3 (L): C 178.876 178.876 176.360 2.516 RESID 3 (L): CA 55.529 55.529 54.448 1.081 RESID 3 (L): CB 42.150 42.150 41.780 0.370 RESID 3 (L): H 8.522 8.522 7.868 0.654 RESID 4 (G): N 109.572 109.572 106.439 3.133 RESID 4 (G): C 174.630 174.630 173.799 0.831 RESID 4 (G): CA 45.333 45.333 44.843 0.490 RESID 4 (G): H 8.349 8.349 7.622 0.727 RESID 5 (S): N 115.481 115.481 118.505 -3.024 RESID 5 (S): HA 4.513 4.513 4.605 -0.092 RESID 5 (S): C 174.667 174.667 173.848 0.819 RESID 5 (S): CA 57.801 57.801 58.283 -0.482 RESID 5 (S): CB 64.536 64.536 63.391 1.145 RESID 5 (S): H 8.119 8.119 8.636 -0.517 RESID 6 (L): N 121.895 121.895 119.516 2.379 RESID 6 (L): HA 4.654 4.654 4.052 0.602 RESID 6 (L): C 177.932 177.932 175.328 2.604 RESID 6 (L): CA 53.922 53.922 55.395 -1.473 RESID 6 (L): CB 44.606 44.606 41.566 3.040 RESID 6 (L): H 8.319 8.319 7.979 0.340 RESID 7 (D): N 121.978 121.978 122.532 -0.554 RESID 7 (D): HA 4.606 4.606 4.552 0.054 RESID 7 (D): C 176.477 176.477 177.291 -0.814 RESID 7 (D): CA 53.218 53.218 54.380 -1.162 RESID 7 (D): CB 40.958 40.958 41.992 -1.034 RESID 7 (D): H 8.318 8.318 8.235 0.083 RESID 8 (Q): N 119.885 119.885 121.011 -1.126 RESID 8 (Q): HA 4.086 4.086 4.019 0.067 RESID 8 (Q): C 179.710 179.710 178.029 1.681 RESID 8 (Q): CA 59.825 59.825 60.238 -0.413 RESID 8 (Q): CB 28.484 28.484 28.817 -0.333 RESID 8 (Q): H 8.746 8.746 8.739 0.007 RESID 9 (K): N 120.863 120.863 118.579 2.284 RESID 9 (K): HA 4.197 4.197 4.070 0.127 RESID 9 (K): C 180.333 180.333 178.798 1.535 RESID 9 (K): CA 59.374 59.374 60.057 -0.683 RESID 9 (K): CB 31.957 31.957 31.373 0.584 RESID 9 (K): H 8.454 8.454 8.778 -0.324 RESID 10 (T): N 118.654 118.654 116.585 2.069 RESID 10 (T): HA 3.985 3.985 4.338 -0.353 RESID 10 (T): C 177.904 177.904 176.773 1.131 RESID 10 (T): CA 67.618 67.618 66.672 0.946 RESID 10 (T): CB 67.523 67.523 68.501 -0.978 RESID 10 (T): H 8.531 8.531 7.964 0.567 RESID 11 (F): N 123.876 123.876 122.527 1.349 RESID 11 (F): HA 3.994 3.994 4.282 -0.288 RESID 11 (F): C 177.676 177.676 176.802 0.874 RESID 11 (F): CA 63.219 63.219 61.126 2.093 RESID 11 (F): CB 39.346 39.346 39.095 0.251 RESID 11 (F): H 9.296 9.296 8.833 0.463 RESID 12 (S): N 114.219 114.219 116.727 -2.508 RESID 12 (S): HA 4.151 4.151 4.038 0.113 RESID 12 (S): C 177.922 177.922 176.848 1.074 RESID 12 (S): CA 62.899 62.899 62.824 0.075 RESID 12 (S): CB 63.194 63.194 63.188 0.006 RESID 12 (S): H 8.306 8.306 8.287 0.019 RESID 13 (I): N 123.613 123.613 122.451 1.162 RESID 13 (I): HA 3.837 3.837 3.620 0.217 RESID 13 (I): C 179.563 179.563 177.637 1.926 RESID 13 (I): CA 65.100 65.100 65.278 -0.178 RESID 13 (I): CB 38.310 38.310 37.691 0.619 RESID 13 (I): H 7.897 7.897 8.142 -0.245 RESID 14 (C): N 118.125 118.125 119.283 -1.158 RESID 14 (C): HA 3.551 3.551 3.598 -0.047 RESID 14 (C): C 176.010 176.010 176.505 -0.495 RESID 14 (C): CA 64.572 64.572 63.292 1.280 RESID 14 (C): CB 26.721 26.721 25.482 1.239 RESID 14 (C): H 8.329 8.329 8.478 -0.149 RESID 15 (K): N 118.532 118.532 119.373 -0.841 RESID 15 (K): HA 3.149 3.149 3.712 -0.563 RESID 15 (K): C 179.846 179.846 177.680 2.166 RESID 15 (K): CA 59.732 59.732 59.306 0.426 RESID 15 (K): CB 32.092 32.092 32.072 0.020 RESID 15 (K): H 8.025 8.025 7.367 0.658 RESID 16 (E): N 118.138 118.138 116.298 1.840 RESID 16 (E): HA 4.027 4.027 3.972 0.055 RESID 16 (E): C 180.959 180.959 178.938 2.021 RESID 16 (E): CA 59.142 59.142 58.610 0.532 RESID 16 (E): CB 29.113 29.113 29.756 -0.643 RESID 16 (E): H 7.403 7.403 7.625 -0.222 RESID 17 (R): N 117.969 117.969 117.297 0.672 RESID 17 (R): HA 4.063 4.063 4.096 -0.033 RESID 17 (R): C 179.544 179.544 178.545 0.999 RESID 17 (R): CA 58.155 58.155 57.282 0.873 RESID 17 (R): CB 29.967 29.967 30.507 -0.540 RESID 17 (R): H 8.325 8.325 7.996 0.329 RESID 18 (M): N 113.332 113.332 117.603 -4.271 RESID 18 (M): HA 4.561 4.561 4.478 0.083 RESID 18 (M): C 176.890 176.890 175.275 1.615 RESID 18 (M): CA 53.377 53.377 53.641 -0.264 RESID 18 (M): CB 29.724 29.724 29.805 -0.081 RESID 18 (M): H 7.718 7.718 8.129 -0.411 RESID 19 (R): N 123.288 123.288 120.778 2.510 RESID 19 (R): HA 4.151 4.151 4.332 -0.181 RESID 19 (R): C 176.556 176.556 176.645 -0.089 RESID 19 (R): CA 61.133 61.133 61.166 -0.033 RESID 19 (R): CB 28.258 28.258 28.188 0.070 RESID 19 (R): H 7.152 7.152 7.870 -0.718 RESID 20 (P): HA 4.343 4.343 4.192 0.151 RESID 20 (P): CA 65.997 65.997 65.433 0.564 RESID 20 (P): CB 31.840 31.840 30.849 0.991 RESID 21 (V): N 105.802 105.802 111.282 -5.480 RESID 21 (V): HA 4.821 4.821 4.016 0.805 RESID 21 (V): C 176.261 176.261 176.965 -0.704 RESID 21 (V): CA 59.103 59.103 61.484 -2.381 RESID 21 (V): CB 30.856 30.856 30.647 0.209 RESID 21 (V): H 7.352 7.352 7.587 -0.235 RESID 22 (K): N 122.802 122.802 122.012 0.790 RESID 22 (K): HA 3.764 3.764 3.726 0.038 RESID 22 (K): C 178.758 178.758 178.376 0.382 RESID 22 (K): CA 60.332 60.332 60.270 0.062 RESID 22 (K): CB 32.214 32.214 31.916 0.298 RESID 22 (K): H 7.640 7.640 8.002 -0.362 RESID 23 (A): N 120.067 120.067 120.483 -0.416 RESID 23 (A): HA 4.075 4.075 4.090 -0.015 RESID 23 (A): C 180.998 180.998 179.556 1.442 RESID 23 (A): CA 55.159 55.159 54.905 0.254 RESID 23 (A): CB 17.914 17.914 17.934 -0.020 RESID 23 (A): H 8.571 8.571 8.405 0.166 RESID 24 (A): N 121.068 121.068 122.256 -1.188 RESID 24 (A): HA 4.162 4.162 4.095 0.067 RESID 24 (A): C 180.271 180.271 179.474 0.797 RESID 24 (A): CA 54.756 54.756 54.676 0.080 RESID 24 (A): CB 18.193 18.193 18.383 -0.190 RESID 24 (A): H 7.320 7.320 7.465 -0.145 RESID 25 (L): N 117.214 117.214 118.272 -1.058 RESID 25 (L): HA 3.711 3.711 4.019 -0.308 RESID 25 (L): C 179.524 179.524 178.304 1.220 RESID 25 (L): CA 57.951 57.951 57.979 -0.028 RESID 25 (L): CB 40.630 40.630 41.391 -0.761 RESID 25 (L): H 7.698 7.698 8.302 -0.604 RESID 26 (K): N 116.336 116.336 118.020 -1.684 RESID 26 (K): HA 4.163 4.163 4.004 0.159 RESID 26 (K): C 179.308 179.308 179.200 0.108 RESID 26 (K): CA 58.414 58.414 58.971 -0.557 RESID 26 (K): CB 32.166 32.166 32.780 -0.614 RESID 26 (K): H 7.675 7.675 7.752 -0.077 RESID 27 (Q): N 116.118 116.118 118.877 -2.759 RESID 27 (Q): HA 4.275 4.275 4.071 0.204 RESID 27 (Q): C 178.679 178.679 178.460 0.219 RESID 27 (Q): CA 56.807 56.807 58.748 -1.942 RESID 27 (Q): CB 30.020 30.020 28.386 1.634 RESID 27 (Q): H 7.520 7.520 8.348 -0.828 RESID 28 (L): N 121.335 121.335 119.144 2.191 RESID 28 (L): HA 4.153 4.153 4.336 -0.183 RESID 28 (L): C 178.168 178.168 179.040 -0.872 RESID 28 (L): CA 58.042 58.042 56.958 1.084 RESID 28 (L): CB 41.911 41.911 41.181 0.730 RESID 28 (L): H 7.506 7.506 7.852 -0.346 RESID 29 (D): N 117.486 117.486 118.430 -0.944 RESID 29 (D): HA 4.914 4.914 4.456 0.458 RESID 29 (D): C 176.772 176.772 176.343 0.429 RESID 29 (D): CA 54.126 54.126 56.456 -2.330 RESID 29 (D): CB 42.715 42.715 41.748 0.967 RESID 29 (D): H 8.120 8.120 8.360 -0.240 RESID 30 (R): N 119.107 119.107 120.013 -0.906 RESID 30 (R): HA 4.761 4.761 4.659 0.102 RESID 30 (R): C 173.824 173.824 173.731 0.093 RESID 30 (R): CA 53.231 53.231 54.185 -0.955 RESID 30 (R): CB 31.311 31.311 31.932 -0.621 RESID 30 (R): H 7.701 7.701 7.393 0.308 RESID 31 (P): HA 4.266 4.266 4.866 -0.600 RESID 31 (P): CA 62.945 62.945 62.390 0.555 RESID 31 (P): CB 32.014 32.014 32.329 -0.315 RESID 32 (E): N 122.391 122.391 120.145 2.246 RESID 32 (E): HA 4.188 4.188 4.190 -0.002 RESID 32 (E): C 177.401 177.401 176.316 1.085 RESID 32 (E): CA 56.389 56.389 56.535 -0.146 RESID 32 (E): CB 30.188 30.188 30.193 -0.005 RESID 32 (E): H 8.454 8.454 8.289 0.165 RESID 33 (K): N 123.127 123.127 117.218 5.909 RESID 33 (K): HA 4.176 4.176 4.722 -0.546 RESID 33 (K): C 178.482 178.482 177.502 0.980 RESID 33 (K): CA 57.127 57.127 56.096 1.031 RESID 33 (K): CB 32.640 32.640 33.154 -0.513 RESID 33 (K): H 8.338 8.338 8.365 -0.027 RESID 34 (G): N 109.507 109.507 111.276 -1.769 RESID 34 (G): C 175.475 175.475 173.783 1.692 RESID 34 (G): CA 45.318 45.318 45.038 0.280 RESID 34 (G): H 8.643 8.643 8.699 -0.056 RESID 35 (L): N 120.392 120.392 119.242 1.150 RESID 35 (L): HA 4.515 4.515 4.742 -0.227 RESID 35 (L): C 178.797 178.797 176.699 2.098 RESID 35 (L): CA 54.449 54.449 53.038 1.411 RESID 35 (L): CB 43.116 43.116 44.321 -1.205 RESID 35 (L): H 7.480 7.480 7.427 0.053 RESID 36 (S): N 118.629 118.629 116.217 2.412 RESID 36 (S): HA 4.471 4.471 4.526 -0.055 RESID 36 (S): C 175.632 175.632 175.668 -0.036 RESID 36 (S): CA 57.814 57.814 57.971 -0.157 RESID 36 (S): CB 64.678 64.678 63.923 0.755 RESID 36 (S): H 8.838 8.838 8.320 0.518 RESID 37 (E): N 122.722 122.722 122.307 0.415 RESID 37 (E): HA 4.014 4.014 4.062 -0.048 RESID 37 (E): C 179.976 179.976 179.147 0.829 RESID 37 (E): CA 60.578 60.578 59.657 0.920 RESID 37 (E): CB 29.349 29.349 29.615 -0.266 RESID 37 (E): H 9.018 9.018 8.931 0.087 RESID 38 (R): N 118.418 118.418 119.806 -1.388 RESID 38 (R): HA 4.113 4.113 4.181 -0.068 RESID 38 (R): C 180.212 180.212 178.443 1.769 RESID 38 (R): CA 59.448 59.448 59.286 0.162 RESID 38 (R): CB 29.807 29.807 30.047 -0.240 RESID 38 (R): H 8.509 8.509 8.458 0.051 RESID 39 (E): N 119.730 119.730 118.745 0.985 RESID 39 (E): HA 4.090 4.090 4.057 0.033 RESID 39 (E): C 180.529 180.529 179.391 1.138 RESID 39 (E): CA 58.893 58.893 59.704 -0.811 RESID 39 (E): CB 30.557 30.557 28.866 1.691 RESID 39 (E): H 7.761 7.761 8.694 -0.933 RESID 40 (Q): N 121.665 121.665 118.365 3.300 RESID 40 (Q): HA 4.044 4.044 4.070 -0.026 RESID 40 (Q): C 179.760 179.760 178.513 1.247 RESID 40 (Q): CA 59.370 59.370 59.248 0.122 RESID 40 (Q): CB 28.488 28.488 28.342 0.146 RESID 40 (Q): H 8.871 8.871 7.710 1.161 RESID 41 (L): N 121.002 121.002 120.718 0.284 RESID 41 (L): HA 4.227 4.227 4.086 0.141 RESID 41 (L): C 180.841 180.841 179.194 1.647 RESID 41 (L): CA 58.290 58.290 58.376 -0.086 RESID 41 (L): CB 41.601 41.601 41.617 -0.016 RESID 41 (L): H 8.140 8.140 7.688 0.452 RESID 42 (E): N 119.818 119.818 119.237 0.581 RESID 42 (E): HA 4.234 4.234 3.938 0.296 RESID 42 (E): C 179.603 179.603 178.707 0.896 RESID 42 (E): CA 58.910 58.910 59.695 -0.785 RESID 42 (E): CB 28.967 28.967 29.343 -0.376 RESID 42 (E): H 7.894 7.894 8.655 -0.761 RESID 43 (H): N 119.964 119.964 118.558 1.406 RESID 43 (H): HA 4.421 4.421 4.280 0.141 RESID 43 (H): C 179.140 179.140 177.665 1.475 RESID 43 (H): CA 59.813 59.813 60.144 -0.331 RESID 43 (H): CB 29.444 29.444 29.963 -0.519 RESID 43 (H): H 8.437 8.437 8.404 0.033 RESID 44 (T): N 117.768 117.768 116.039 1.729 RESID 44 (T): HA 3.884 3.884 4.163 -0.279 RESID 44 (T): C 179.008 179.008 176.999 2.009 RESID 44 (T): CA 67.603 67.603 67.088 0.515 RESID 44 (T): CB 68.981 68.981 68.415 0.566 RESID 44 (T): H 8.589 8.589 8.283 0.306 RESID 45 (R): N 121.750 121.750 122.006 -0.256 RESID 45 (R): HA 3.879 3.879 4.065 -0.186 RESID 45 (R): C 178.817 178.817 178.839 -0.022 RESID 45 (R): CA 60.859 60.859 59.578 1.281 RESID 45 (R): CB 30.716 30.716 29.581 1.135 RESID 45 (R): H 8.255 8.255 8.660 -0.405 RESID 46 (Q): N 116.576 116.576 118.957 -2.381 RESID 46 (Q): HA 4.024 4.024 4.077 -0.053 RESID 46 (Q): C 181.018 181.018 178.756 2.262 RESID 46 (Q): CA 59.575 59.575 59.025 0.550 RESID 46 (Q): CB 27.755 27.755 28.409 -0.654 RESID 46 (Q): H 8.328 8.328 8.423 -0.095 RESID 47 (C): N 118.569 118.569 119.550 -0.981 RESID 47 (C): HA 4.083 4.083 4.101 -0.018 RESID 47 (C): C 177.244 177.244 176.887 0.357 RESID 47 (C): CA 64.104 64.104 64.176 -0.072 RESID 47 (C): CB 27.063 27.063 27.292 -0.229 RESID 47 (C): H 8.029 8.029 8.487 -0.458 RESID 48 (L): N 119.873 119.873 121.768 -1.895 RESID 48 (L): HA 4.069 4.069 4.057 0.012 RESID 48 (L): C 179.839 179.839 179.049 0.790 RESID 48 (L): CA 58.313 58.313 58.044 0.269 RESID 48 (L): CB 42.225 42.225 41.433 0.792 RESID 48 (L): H 8.539 8.539 8.489 0.050 RESID 49 (I): N 119.523 119.523 115.871 3.652 RESID 49 (I): HA 3.970 3.970 4.029 -0.059 RESID 49 (I): C 178.188 178.188 177.516 0.672 RESID 49 (I): CA 66.211 66.211 65.600 0.611 RESID 49 (I): CB 37.995 37.995 37.116 0.879 RESID 49 (I): H 8.516 8.516 8.552 -0.036 RESID 50 (K): N 118.622 118.622 120.068 -1.446 RESID 50 (K): HA 4.193 4.193 4.110 0.083 RESID 50 (K): C 181.391 181.391 178.962 2.429 RESID 50 (K): CA 59.547 59.547 59.319 0.229 RESID 50 (K): CB 32.590 32.590 32.153 0.437 RESID 50 (K): H 7.522 7.522 7.448 0.074 RESID 51 (I): N 119.288 119.288 119.285 0.003 RESID 51 (I): HA 3.449 3.449 3.575 -0.126 RESID 51 (I): C 178.384 178.384 177.770 0.614 RESID 51 (I): CA 65.767 65.767 65.787 -0.020 RESID 51 (I): CB 38.980 38.980 37.803 1.177 RESID 51 (I): H 8.107 8.107 8.325 -0.218 RESID 52 (G): N 108.211 108.211 106.971 1.240 RESID 52 (G): C 178.168 178.168 175.401 2.767 RESID 52 (G): CA 47.064 47.064 46.481 0.583 RESID 52 (G): H 9.224 9.224 8.267 0.957 RESID 53 (D): N 124.013 124.013 122.834 1.179 RESID 53 (D): HA 4.534 4.534 4.421 0.113 RESID 53 (D): C 179.976 179.976 178.094 1.882 RESID 53 (D): CA 57.628 57.628 57.381 0.247 RESID 53 (D): CB 39.282 39.282 41.058 -1.776 RESID 53 (D): H 9.091 9.091 8.391 0.700 RESID 54 (H): N 121.598 121.598 118.310 3.288 RESID 54 (H): HA 4.406 4.406 4.200 0.206 RESID 54 (H): C 178.982 178.982 177.760 1.222 RESID 54 (H): CA 60.460 60.460 59.922 0.538 RESID 54 (H): CB 31.567 31.567 30.061 1.506 RESID 54 (H): H 7.664 7.664 8.058 -0.394 RESID 55 (I): N 121.892 121.892 120.389 1.503 RESID 55 (I): HA 3.184 3.184 3.532 -0.348 RESID 55 (I): C 178.188 178.188 177.992 0.196 RESID 55 (I): CA 67.677 67.677 65.533 2.144 RESID 55 (I): CB 37.244 37.244 37.575 -0.331 RESID 55 (I): H 8.255 8.255 8.206 0.049 RESID 56 (T): N 115.458 115.458 115.996 -0.538 RESID 56 (T): HA 3.759 3.759 3.880 -0.121 RESID 56 (T): C 180.195 180.195 177.021 3.174 RESID 56 (T): CA 67.551 67.551 66.823 0.728 RESID 56 (T): CB 68.756 68.756 68.177 0.579 RESID 56 (T): H 8.047 8.047 7.907 0.140 RESID 57 (E): N 121.544 121.544 119.564 1.980 RESID 57 (E): HA 3.954 3.954 4.070 -0.116 RESID 57 (E): C 180.979 180.979 177.719 3.260 RESID 57 (E): CA 59.379 59.379 58.648 0.732 RESID 57 (E): CB 28.740 28.740 29.028 -0.288 RESID 57 (E): H 7.591 7.591 8.523 -0.932 RESID 58 (C): N 118.970 118.970 117.423 1.547 RESID 58 (C): HA 3.940 3.940 4.228 -0.288 RESID 58 (C): C 178.089 178.089 176.752 1.337 RESID 58 (C): CA 63.222 63.222 60.817 2.405 RESID 58 (C): CB 26.562 26.562 29.346 -2.784 RESID 58 (C): H 8.206 8.206 7.640 0.566 RESID 59 (L): N 116.873 116.873 121.033 -4.160 RESID 59 (L): HA 4.251 4.251 3.835 0.416 RESID 59 (L): C 179.033 179.033 178.763 0.270 RESID 59 (L): CA 56.039 56.039 58.047 -2.008 RESID 59 (L): CB 41.037 41.037 41.493 -0.456 RESID 59 (L): H 7.726 7.726 8.431 -0.705 RESID 60 (K): N 117.911 117.911 117.053 0.858 RESID 60 (K): HA 4.131 4.131 3.993 0.138 RESID 60 (K): C 177.912 177.912 177.213 0.699 RESID 60 (K): CA 58.537 58.537 58.597 -0.060 RESID 60 (K): CB 32.390 32.390 31.615 0.775 RESID 60 (K): H 7.298 7.298 7.887 -0.589 RESID 61 (E): N 115.507 115.507 117.917 -2.410 RESID 61 (E): HA 3.889 3.889 4.011 -0.122 RESID 61 (E): C 176.576 176.576 176.773 -0.197 RESID 61 (E): CA 57.051 57.051 57.740 -0.690 RESID 61 (E): CB 29.734 29.734 30.285 -0.551 RESID 61 (E): H 7.084 7.084 7.508 -0.424 RESID 62 (Y): N 118.581 118.581 116.967 1.614 RESID 62 (Y): HA 4.706 4.706 4.413 0.293 RESID 62 (Y): C 175.935 175.935 176.539 -0.604 RESID 62 (Y): CA 57.147 57.147 57.538 -0.391 RESID 62 (Y): CB 40.385 40.385 38.712 1.673 RESID 62 (Y): H 7.387 7.387 6.797 0.590 RESID 63 (T): N 109.064 109.064 111.830 -2.766 RESID 63 (T): HA 4.507 4.507 4.387 0.120 RESID 63 (T): C 175.888 175.888 175.221 0.667 RESID 63 (T): CA 61.684 61.684 61.964 -0.280 RESID 63 (T): CB 70.092 70.092 70.176 -0.084 RESID 63 (T): H 8.471 8.471 8.541 -0.070 RESID 64 (N): N 123.204 123.204 122.617 0.587 RESID 64 (N): HA 5.171 5.171 4.963 0.208 RESID 64 (N): C 175.495 175.495 175.185 0.310 RESID 64 (N): CA 51.137 51.137 52.491 -1.354 RESID 64 (N): CB 39.680 39.680 39.521 0.159 RESID 64 (N): H 7.993 7.993 8.236 -0.243 RESID 65 (P): HA 4.270 4.270 4.281 -0.011 RESID 65 (P): CA 65.692 65.692 65.514 0.178 RESID 65 (P): CB 32.399 32.399 32.007 0.392 RESID 66 (E): N 118.060 118.060 119.276 -1.216 RESID 66 (E): HA 4.132 4.132 4.092 0.040 RESID 66 (E): C 180.409 180.409 179.039 1.370 RESID 66 (E): CA 59.374 59.374 59.854 -0.480 RESID 66 (E): CB 28.803 28.803 28.981 -0.178 RESID 66 (E): H 8.297 8.297 8.798 -0.501 RESID 67 (Q): N 120.531 120.531 119.255 1.276 RESID 67 (Q): HA 4.167 4.167 3.989 0.178 RESID 67 (Q): C 179.072 179.072 178.661 0.411 RESID 67 (Q): CA 58.828 58.828 59.137 -0.309 RESID 67 (Q): CB 29.243 29.243 28.480 0.763 RESID 67 (Q): H 7.738 7.738 8.225 -0.487 RESID 68 (I): N 119.632 119.632 117.585 2.047 RESID 68 (I): HA 3.548 3.548 4.101 -0.553 RESID 68 (I): C 178.109 178.109 178.001 0.108 RESID 68 (I): CA 66.597 66.597 64.981 1.615 RESID 68 (I): CB 38.939 38.939 37.611 1.328 RESID 68 (I): H 7.956 7.956 8.301 -0.345 RESID 69 (K): N 117.236 117.236 120.325 -3.089 RESID 69 (K): HA 3.929 3.929 4.004 -0.075 RESID 69 (K): C 180.271 180.271 178.695 1.576 RESID 69 (K): CA 59.921 59.921 59.628 0.293 RESID 69 (K): CB 32.607 32.607 32.379 0.228 RESID 69 (K): H 7.665 7.665 8.063 -0.398 RESID 70 (Q): N 118.748 118.748 120.306 -1.558 RESID 70 (Q): HA 3.855 3.855 3.999 -0.144 RESID 70 (Q): C 179.131 179.131 178.184 0.947 RESID 70 (Q): CA 58.252 58.252 59.064 -0.812 RESID 70 (Q): CB 28.677 28.677 28.156 0.521 RESID 70 (Q): H 7.787 7.787 8.254 -0.467 RESID 71 (W): N 118.896 118.896 119.587 -0.691 RESID 71 (W): HA 4.043 4.043 4.294 -0.251 RESID 71 (W): C 178.679 178.679 178.617 0.062 RESID 71 (W): CA 61.949 61.949 60.214 1.735 RESID 71 (W): CB 28.244 28.244 29.351 -1.107 RESID 71 (W): H 8.374 8.374 8.513 -0.139 RESID 72 (R): N 122.698 122.698 120.225 2.473 RESID 72 (R): HA 3.819 3.819 3.919 -0.100 RESID 72 (R): C 178.561 178.561 178.111 0.450 RESID 72 (R): CA 61.032 61.032 59.944 1.088 RESID 72 (R): CB 30.269 30.269 30.164 0.105 RESID 72 (R): H 8.808 8.808 8.428 0.380 RESID 73 (K): N 116.946 116.946 118.168 -1.222 RESID 73 (K): HA 4.180 4.180 4.247 -0.067 RESID 73 (K): C 179.622 179.622 179.065 0.557 RESID 73 (K): CA 59.535 59.535 59.463 0.072 RESID 73 (K): CB 31.715 31.715 31.951 -0.236 RESID 73 (K): H 7.380 7.380 8.045 -0.665 RESID 74 (N): N 116.434 116.434 120.281 -3.847 RESID 74 (N): HA 4.277 4.277 4.548 -0.271 RESID 74 (N): C 178.148 178.148 178.010 0.138 RESID 74 (N): CA 55.863 55.863 56.184 -0.321 RESID 74 (N): CB 38.034 38.034 38.156 -0.122 RESID 74 (N): H 8.309 8.309 8.373 -0.064 RESID 75 (L): N 118.967 118.967 120.523 -1.556 RESID 75 (L): HA 4.125 4.125 4.023 0.102 RESID 75 (L): C 180.251 180.251 178.868 1.383 RESID 75 (L): CA 58.827 58.827 58.191 0.635 RESID 75 (L): CB 40.984 40.984 41.459 -0.475 RESID 75 (L): H 8.635 8.635 8.403 0.232 RESID 76 (W): N 118.544 118.544 119.518 -0.974 RESID 76 (W): HA 4.579 4.579 4.275 0.304 RESID 76 (W): C 180.900 180.900 179.036 1.864 RESID 76 (W): CA 61.416 61.416 60.711 0.705 RESID 76 (W): CB 29.098 29.098 29.425 -0.327 RESID 76 (W): H 8.006 8.006 7.577 0.429 RESID 77 (I): N 121.982 121.982 120.420 1.562 RESID 77 (I): HA 3.831 3.831 3.854 -0.023 RESID 77 (I): C 181.254 181.254 179.184 2.070 RESID 77 (I): CA 66.041 66.041 65.432 0.609 RESID 77 (I): CB 37.350 37.350 38.252 -0.902 RESID 77 (I): H 8.893 8.893 8.861 0.032 RESID 78 (F): N 123.458 123.458 121.271 2.187 RESID 78 (F): HA 4.044 4.044 4.271 -0.227 RESID 78 (F): C 177.618 177.618 177.396 0.222 RESID 78 (F): CA 63.080 63.080 62.248 0.832 RESID 78 (F): CB 38.710 38.710 39.254 -0.544 RESID 78 (F): H 8.753 8.753 8.648 0.105 RESID 79 (V): N 117.726 117.726 117.784 -0.058 RESID 79 (V): HA 3.479 3.479 3.750 -0.271 RESID 79 (V): C 178.876 178.876 178.281 0.595 RESID 79 (V): CA 66.813 66.813 66.264 0.548 RESID 79 (V): CB 31.572 31.572 31.203 0.369 RESID 79 (V): H 8.232 8.232 8.371 -0.139 RESID 80 (S): N 114.568 114.568 114.005 0.563 RESID 80 (S): HA 4.339 4.339 4.588 -0.249 RESID 80 (S): C 176.261 176.261 175.607 0.654 RESID 80 (S): CA 61.337 61.337 60.705 0.633 RESID 80 (S): CB 62.712 62.712 62.754 -0.042 RESID 80 (S): H 8.353 8.353 8.658 -0.305 RESID 81 (K): N 121.180 121.180 121.317 -0.137 RESID 81 (K): HA 4.198 4.198 4.202 -0.004 RESID 81 (K): C 178.305 178.305 177.729 0.576 RESID 81 (K): CA 57.104 57.104 58.240 -1.137 RESID 81 (K): CB 30.659 30.659 32.496 -1.837 RESID 81 (K): H 7.481 7.481 7.421 0.060 RESID 82 (F): N 117.950 117.950 117.612 0.338 RESID 82 (F): HA 4.397 4.397 4.260 0.137 RESID 82 (F): C 174.787 174.787 177.171 -2.384 RESID 82 (F): CA 58.398 58.398 60.307 -1.909 RESID 82 (F): CB 38.937 38.937 38.989 -0.052 RESID 82 (F): H 8.256 8.256 7.505 0.751 RESID 83 (T): N 109.995 109.995 110.892 -0.897 RESID 83 (T): HA 4.988 4.988 4.379 0.609 RESID 83 (T): C 174.138 174.138 174.656 -0.518 RESID 83 (T): CA 59.609 59.609 61.065 -1.456 RESID 83 (T): CB 71.080 71.080 70.736 0.344 RESID 83 (T): H 7.665 7.665 7.899 -0.234 RESID 84 (E): N 119.416 119.416 120.229 -0.813 RESID 84 (E): HA 4.395 4.395 4.272 0.123 RESID 84 (E): C 177.912 177.912 176.917 0.995 RESID 84 (E): CA 56.496 56.496 57.535 -1.039 RESID 84 (E): CB 29.522 29.522 29.931 -0.409 RESID 84 (E): H 8.409 8.409 8.770 -0.361 RESID 85 (F): N 120.265 120.265 120.748 -0.483 RESID 85 (F): HA 4.891 4.891 4.490 0.401 RESID 85 (F): C 175.809 175.809 175.526 0.283 RESID 85 (F): CA 56.109 56.109 57.975 -1.866 RESID 85 (F): CB 41.188 41.188 38.264 2.924 RESID 85 (F): H 8.210 8.210 7.697 0.513 RESID 86 (D): N 118.128 118.128 124.115 -5.987 RESID 86 (D): HA 4.736 4.736 4.469 0.267 RESID 86 (D): C 176.986 176.986 177.521 -0.535 RESID 86 (D): CA 53.183 53.183 55.592 -2.409 RESID 86 (D): CB 42.533 42.533 43.200 -0.667 RESID 86 (D): H 8.119 8.119 8.037 0.082 RESID 87 (A): N 121.912 121.912 125.469 -3.557 RESID 87 (A): HA 3.989 3.989 4.051 -0.062 RESID 87 (A): C 180.378 180.378 179.172 1.206 RESID 87 (A): CA 56.075 56.075 54.931 1.144 RESID 87 (A): CB 20.207 20.207 18.878 1.329 RESID 87 (A): H 8.757 8.757 8.844 -0.087 RESID 88 (R): N 117.072 117.072 115.808 1.264 RESID 88 (R): HA 3.956 3.956 4.196 -0.240 RESID 88 (R): C 179.975 179.975 177.351 2.624 RESID 88 (R): CA 59.252 59.252 58.005 1.247 RESID 88 (R): CB 29.613 29.613 30.525 -0.912 RESID 88 (R): H 8.147 8.147 8.252 -0.105 RESID 89 (K): N 121.809 121.809 119.556 2.253 RESID 89 (K): HA 3.909 3.909 4.286 -0.377 RESID 89 (K): C 179.505 179.505 178.077 1.428 RESID 89 (K): CA 58.986 58.986 58.289 0.697 RESID 89 (K): CB 32.334 32.334 33.001 -0.667 RESID 89 (K): H 8.022 8.022 7.835 0.187 RESID 90 (L): N 118.429 118.429 120.634 -2.205 RESID 90 (L): HA 3.744 3.744 3.769 -0.025 RESID 90 (L): C 178.069 178.069 177.554 0.515 RESID 90 (L): CA 58.043 58.043 58.223 -0.180 RESID 90 (L): CB 42.462 42.462 41.959 0.503 RESID 90 (L): H 8.139 8.139 8.607 -0.468 RESID 91 (H): N 117.214 117.214 117.161 0.053 RESID 91 (H): HA 3.979 3.979 3.271 0.708 RESID 91 (H): C 178.069 178.069 177.362 0.707 RESID 91 (H): CA 58.178 58.178 59.041 -0.863 RESID 91 (H): CB 29.428 29.428 29.345 0.083 RESID 91 (H): H 7.379 7.379 7.580 -0.201 RESID 92 (K): N 118.466 118.466 119.246 -0.780 RESID 92 (K): HA 3.635 3.635 3.852 -0.217 RESID 92 (K): C 180.310 180.310 178.879 1.431 RESID 92 (K): CA 59.924 59.924 59.049 0.875 RESID 92 (K): CB 32.365 32.365 32.392 -0.027 RESID 92 (K): H 7.599 7.599 7.618 -0.019 RESID 93 (L): N 120.752 120.752 121.867 -1.115 RESID 93 (L): HA 3.983 3.983 4.089 -0.106 RESID 93 (L): C 181.269 181.269 179.060 2.209 RESID 93 (L): CA 58.000 58.000 58.496 -0.496 RESID 93 (L): CB 42.339 42.339 40.886 1.453 RESID 93 (L): H 8.351 8.351 7.994 0.357 RESID 94 (Y): N 122.311 122.311 119.450 2.861 RESID 94 (Y): HA 4.136 4.136 3.985 0.151 RESID 94 (Y): C 176.789 176.789 177.596 -0.807 RESID 94 (Y): CA 61.300 61.300 61.331 -0.031 RESID 94 (Y): CB 38.578 38.578 38.250 0.328 RESID 94 (Y): H 8.290 8.290 8.739 -0.449 RESID 95 (K): N 117.851 117.851 118.668 -0.817 RESID 95 (K): HA 3.426 3.426 3.584 -0.158 RESID 95 (K): C 180.684 180.684 178.468 2.216 RESID 95 (K): CA 59.379 59.379 60.258 -0.879 RESID 95 (K): CB 31.248 31.248 32.204 -0.956 RESID 95 (K): H 8.180 8.180 7.982 0.198 RESID 96 (H): N 117.611 117.611 117.285 0.326 RESID 96 (H): HA 4.213 4.213 4.285 -0.072 RESID 96 (H): C 178.266 178.266 176.958 1.308 RESID 96 (H): CA 59.274 59.274 58.814 0.460 RESID 96 (H): CB 30.203 30.203 29.020 1.183 RESID 96 (H): H 8.049 8.049 8.166 -0.117 RESID 97 (A): N 122.617 122.617 122.081 0.536 RESID 97 (A): HA 4.091 4.091 3.777 0.314 RESID 97 (A): C 181.352 181.352 179.603 1.749 RESID 97 (A): CA 54.645 54.645 54.770 -0.125 RESID 97 (A): CB 17.769 17.769 18.009 -0.240 RESID 97 (A): H 8.104 8.104 7.552 0.552 RESID 98 (I): N 111.626 111.626 118.079 -6.453 RESID 98 (I): HA 4.109 4.109 3.556 0.553 RESID 98 (I): C 178.561 178.561 177.470 1.091 RESID 98 (I): CA 62.730 62.730 64.076 -1.346 RESID 98 (I): CB 37.646 37.646 37.831 -0.185 RESID 98 (I): H 7.636 7.636 8.032 -0.396 RESID 99 (K): N 124.158 124.158 119.319 4.839 RESID 99 (K): HA 4.045 4.045 3.883 0.162 RESID 99 (K): C 179.111 179.111 178.370 0.741 RESID 99 (K): CA 59.070 59.070 59.502 -0.432 RESID 99 (K): CB 32.172 32.172 31.958 0.214 RESID 99 (K): H 7.359 7.359 7.962 -0.603 RESID 100 (K): N 118.333 118.333 116.546 1.787 RESID 100 (K): HA 4.143 4.143 4.069 0.074 RESID 100 (K): C 179.111 179.111 178.130 0.981 RESID 100 (K): CA 57.212 57.212 58.242 -1.030 RESID 100 (K): CB 31.742 31.742 32.386 -0.644 RESID 100 (K): H 7.937 7.937 7.798 0.139 RESID 101 (R): N 121.125 121.125 117.264 3.861 RESID 101 (R): HA 4.129 4.129 4.421 -0.292 RESID 101 (R): C 178.541 178.541 177.354 1.187 RESID 101 (R): CA 58.166 58.166 56.160 2.006 RESID 101 (R): CB 30.591 30.591 30.919 -0.329 RESID 101 (R): H 7.895 7.895 7.619 0.276 RESID 102 (Q): N 119.756 119.756 119.423 0.333 RESID 102 (Q): HA 4.207 4.207 4.345 -0.138 RESID 102 (Q): C 178.129 178.129 177.272 0.857 RESID 102 (Q): CA 56.912 56.912 55.680 1.232 RESID 102 (Q): CB 28.921 28.921 29.578 -0.657 RESID 102 (Q): H 8.167 8.167 7.986 0.181 RESID 103 (E): N 120.553 120.553 122.742 -2.189 RESID 103 (E): HA 4.200 4.200 4.198 0.002 RESID 103 (E): C 178.286 178.286 175.700 2.586 RESID 103 (E): CA 57.505 57.505 56.817 0.688 RESID 103 (E): CB 29.924 29.924 28.432 1.492 RESID 103 (E): H 8.189 8.189 9.021 -0.832 RESID 104 (S): N 115.381 115.381 112.714 2.667 RESID 104 (S): HA 4.431 4.431 4.104 0.327 RESID 104 (S): C 175.750 175.750 173.519 2.231 RESID 104 (S): CA 59.154 59.154 58.330 0.824 RESID 104 (S): CB 63.456 63.456 62.520 0.937 RESID 104 (S): H 8.099 8.099 7.549 0.550 RESID 105 (Q): N 121.635 121.635 121.443 0.192 RESID 105 (Q): HA 4.335 4.335 4.256 0.079 RESID 105 (Q): C 177.008 177.008 175.827 1.181 RESID 105 (Q): CA 56.053 56.053 56.168 -0.115 RESID 105 (Q): CB 29.128 29.128 29.111 0.017 RESID 105 (Q): H 8.170 8.170 8.293 -0.123 RESID 106 (Q): N 120.850 120.850 123.103 -2.253 RESID 106 (Q): HA 4.331 4.331 4.478 -0.147 RESID 106 (Q): C 176.713 176.713 175.454 1.259 RESID 106 (Q): CA 55.951 55.951 55.429 0.522 RESID 106 (Q): CB 29.254 29.254 29.938 -0.684 RESID 106 (Q): H 8.281 8.281 8.711 -0.430 RESID 107 (N): N 120.271 120.271 117.858 2.413 RESID 107 (N): HA 4.790 4.790 5.044 -0.254 RESID 107 (N): C 175.337 175.337 174.625 0.712 RESID 107 (N): CA 53.353 53.353 52.506 0.847 RESID 107 (N): CB 39.094 39.094 39.870 -0.775 RESID 107 (N): H 8.434 8.434 8.491 -0.057 N HA C CA CB H RESID 3 (L): 3.787 -0.109 2.516 1.081 0.370 0.654 RESID 4 (G): 3.133 ----- 0.831 0.490 ----- 0.727 RESID 5 (S): -3.024 -0.092 0.819 -0.482 1.145 -0.517 RESID 6 (L): 2.379 0.602 2.604 -1.473 3.040 0.340 RESID 7 (D): -0.554 0.054 -0.814 -1.162 -1.034 0.083 RESID 8 (Q): -1.126 0.067 1.681 -0.413 -0.333 0.007 RESID 9 (K): 2.284 0.127 1.535 -0.683 0.584 -0.324 RESID 10 (T): 2.069 -0.353 1.131 0.946 -0.978 0.567 RESID 11 (F): 1.349 -0.288 0.874 2.093 0.251 0.463 RESID 12 (S): -2.508 0.113 1.074 0.075 0.006 0.019 RESID 13 (I): 1.162 0.217 1.926 -0.178 0.619 -0.245 RESID 14 (C): -1.158 -0.047 -0.495 1.280 1.239 -0.149 RESID 15 (K): -0.841 -0.563 2.166 0.426 0.020 0.658 RESID 16 (E): 1.840 0.055 2.021 0.532 -0.643 -0.222 RESID 17 (R): 0.672 -0.033 0.999 0.873 -0.540 0.329 RESID 18 (M): -4.271 0.083 1.615 -0.264 -0.081 -0.411 RESID 19 (R): 2.510 -0.181 -0.089 -0.033 0.070 -0.718 RESID 20 (P): ----- 0.151 ----- 0.564 0.991 ----- RESID 21 (V): -5.480 0.805 -0.704 -2.381 0.209 -0.235 RESID 22 (K): 0.790 0.038 0.382 0.062 0.298 -0.362 RESID 23 (A): -0.416 -0.015 1.442 0.254 -0.020 0.166 RESID 24 (A): -1.188 0.067 0.797 0.080 -0.190 -0.145 RESID 25 (L): -1.058 -0.308 1.220 -0.028 -0.761 -0.604 RESID 26 (K): -1.684 0.159 0.108 -0.557 -0.614 -0.077 RESID 27 (Q): -2.759 0.204 0.219 -1.942 1.634 -0.828 RESID 28 (L): 2.191 -0.183 -0.872 1.084 0.730 -0.346 RESID 29 (D): -0.944 0.458 0.429 -2.330 0.967 -0.240 RESID 30 (R): -0.906 0.102 0.093 -0.955 -0.621 0.308 RESID 31 (P): ----- -0.600 ----- 0.555 -0.315 ----- RESID 32 (E): 2.246 -0.002 1.085 -0.146 -0.005 0.165 RESID 33 (K): 5.909 -0.546 0.980 1.031 -0.513 -0.027 RESID 34 (G): -1.769 ----- 1.692 0.280 ----- -0.056 RESID 35 (L): 1.150 -0.227 2.098 1.411 -1.205 0.053 RESID 36 (S): 2.412 -0.055 -0.036 -0.157 0.755 0.518 RESID 37 (E): 0.415 -0.048 0.829 0.920 -0.266 0.087 RESID 38 (R): -1.388 -0.068 1.769 0.162 -0.240 0.051 RESID 39 (E): 0.985 0.033 1.138 -0.811 1.691 -0.933 RESID 40 (Q): 3.300 -0.026 1.247 0.122 0.146 1.161 RESID 41 (L): 0.284 0.141 1.647 -0.086 -0.016 0.452 RESID 42 (E): 0.581 0.296 0.896 -0.785 -0.376 -0.761 RESID 43 (H): 1.406 0.141 1.475 -0.331 -0.519 0.033 RESID 44 (T): 1.729 -0.279 2.009 0.515 0.566 0.306 RESID 45 (R): -0.256 -0.186 -0.022 1.281 1.135 -0.405 RESID 46 (Q): -2.381 -0.053 2.262 0.550 -0.654 -0.095 RESID 47 (C): -0.981 -0.018 0.357 -0.072 -0.229 -0.458 RESID 48 (L): -1.895 0.012 0.790 0.269 0.792 0.050 RESID 49 (I): 3.652 -0.059 0.672 0.611 0.879 -0.036 RESID 50 (K): -1.446 0.083 2.429 0.229 0.437 0.074 RESID 51 (I): 0.003 -0.126 0.614 -0.020 1.177 -0.218 RESID 52 (G): 1.240 ----- 2.767 0.583 ----- 0.957 RESID 53 (D): 1.179 0.113 1.882 0.247 -1.776 0.700 RESID 54 (H): 3.288 0.206 1.222 0.538 1.506 -0.394 RESID 55 (I): 1.503 -0.348 0.196 2.144 -0.331 0.049 RESID 56 (T): -0.538 -0.121 3.174 0.728 0.579 0.140 RESID 57 (E): 1.980 -0.116 3.260 0.732 -0.288 -0.932 RESID 58 (C): 1.547 -0.288 1.337 2.405 -2.784 0.566 RESID 59 (L): -4.160 0.416 0.270 -2.008 -0.456 -0.705 RESID 60 (K): 0.858 0.138 0.699 -0.060 0.775 -0.589 RESID 61 (E): -2.410 -0.122 -0.197 -0.690 -0.551 -0.424 RESID 62 (Y): 1.614 0.293 -0.604 -0.391 1.673 0.590 RESID 63 (T): -2.766 0.120 0.667 -0.280 -0.084 -0.070 RESID 64 (N): 0.587 0.208 0.310 -1.354 0.159 -0.243 RESID 65 (P): ----- -0.011 ----- 0.178 0.392 ----- RESID 66 (E): -1.216 0.040 1.370 -0.480 -0.178 -0.501 RESID 67 (Q): 1.276 0.178 0.411 -0.309 0.763 -0.487 RESID 68 (I): 2.047 -0.553 0.108 1.615 1.328 -0.345 RESID 69 (K): -3.089 -0.075 1.576 0.293 0.228 -0.398 RESID 70 (Q): -1.558 -0.144 0.947 -0.812 0.521 -0.467 RESID 71 (W): -0.691 -0.251 0.062 1.735 -1.107 -0.139 RESID 72 (R): 2.473 -0.100 0.450 1.088 0.105 0.380 RESID 73 (K): -1.222 -0.067 0.557 0.072 -0.236 -0.665 RESID 74 (N): -3.847 -0.271 0.138 -0.321 -0.122 -0.064 RESID 75 (L): -1.556 0.102 1.383 0.635 -0.475 0.232 RESID 76 (W): -0.974 0.304 1.864 0.705 -0.327 0.429 RESID 77 (I): 1.562 -0.023 2.070 0.609 -0.902 0.032 RESID 78 (F): 2.187 -0.227 0.222 0.832 -0.544 0.105 RESID 79 (V): -0.058 -0.271 0.595 0.548 0.369 -0.139 RESID 80 (S): 0.563 -0.249 0.654 0.633 -0.042 -0.305 RESID 81 (K): -0.137 -0.004 0.576 -1.137 -1.837 0.060 RESID 82 (F): 0.338 0.137 -2.384 -1.909 -0.052 0.751 RESID 83 (T): -0.897 0.609 -0.518 -1.456 0.344 -0.234 RESID 84 (E): -0.813 0.123 0.995 -1.039 -0.409 -0.361 RESID 85 (F): -0.483 0.401 0.283 -1.866 2.924 0.513 RESID 86 (D): -5.987 0.267 -0.535 -2.409 -0.667 0.082 RESID 87 (A): -3.557 -0.062 1.206 1.144 1.329 -0.087 RESID 88 (R): 1.264 -0.240 2.624 1.247 -0.912 -0.105 RESID 89 (K): 2.253 -0.377 1.428 0.697 -0.667 0.187 RESID 90 (L): -2.205 -0.025 0.515 -0.180 0.503 -0.468 RESID 91 (H): 0.053 0.708 0.707 -0.863 0.083 -0.201 RESID 92 (K): -0.780 -0.217 1.431 0.875 -0.027 -0.019 RESID 93 (L): -1.115 -0.106 2.209 -0.496 1.453 0.357 RESID 94 (Y): 2.861 0.151 -0.807 -0.031 0.328 -0.449 RESID 95 (K): -0.817 -0.158 2.216 -0.879 -0.956 0.198 RESID 96 (H): 0.326 -0.072 1.308 0.460 1.183 -0.117 RESID 97 (A): 0.536 0.314 1.749 -0.125 -0.240 0.552 RESID 98 (I): -6.453 0.553 1.091 -1.346 -0.185 -0.396 RESID 99 (K): 4.839 0.162 0.741 -0.432 0.214 -0.603 RESID 100 (K): 1.787 0.074 0.981 -1.030 -0.644 0.139 RESID 101 (R): 3.861 -0.292 1.187 2.006 -0.329 0.276 RESID 102 (Q): 0.333 -0.138 0.857 1.232 -0.657 0.181 RESID 103 (E): -2.189 0.002 2.586 0.688 1.492 -0.832 RESID 104 (S): 2.667 0.327 2.231 0.824 0.937 0.550 RESID 105 (Q): 0.192 0.079 1.181 -0.115 0.017 -0.123 RESID 106 (Q): -2.253 -0.147 1.259 0.522 -0.684 -0.430 RESID 107 (N): 2.413 -0.254 0.712 0.847 -0.775 -0.057 DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 102 Average Difference: -0.059 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 109 Average Difference: -0.004 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.371 ppm Count: 103 Average Difference: -0.983 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 106 Average Difference: -0.058 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 103 Average Difference: -0.095 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 102 Average Difference: 0.044 +/- 0.429 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.510 -0.065 RESID 2 (P): C 178.089 178.089 175.889 2.200 RESID 2 (P): CA 63.306 63.306 62.969 0.337 RESID 2 (P): CB 32.468 32.468 32.494 -0.026 RESID 3 (L): N 122.239 122.239 124.287 -2.048 RESID 3 (L): HA 4.297 4.297 4.544 -0.247 RESID 3 (L): C 178.876 178.876 176.610 2.266 RESID 3 (L): CA 55.529 55.529 54.573 0.956 RESID 3 (L): CB 42.150 42.150 42.266 -0.116 RESID 3 (L): H 8.522 8.522 8.490 0.032 RESID 4 (G): N 109.572 109.572 108.854 0.718 RESID 4 (G): C 174.630 174.630 172.907 1.723 RESID 4 (G): CA 45.333 45.333 45.211 0.122 RESID 4 (G): H 8.349 8.349 8.031 0.318 RESID 5 (S): N 115.481 115.481 113.959 1.522 RESID 5 (S): HA 4.513 4.513 4.232 0.281 RESID 5 (S): C 174.667 174.667 174.309 0.358 RESID 5 (S): CA 57.801 57.801 58.402 -0.601 RESID 5 (S): CB 64.536 64.536 63.825 0.711 RESID 5 (S): H 8.119 8.119 8.162 -0.043 RESID 6 (L): N 121.895 121.895 123.405 -1.510 RESID 6 (L): HA 4.654 4.654 4.316 0.338 RESID 6 (L): C 177.932 177.932 176.406 1.526 RESID 6 (L): CA 53.922 53.922 54.479 -0.557 RESID 6 (L): CB 44.606 44.606 41.737 2.869 RESID 6 (L): H 8.319 8.319 8.273 0.046 RESID 7 (D): N 121.978 121.978 124.601 -2.623 RESID 7 (D): HA 4.606 4.606 4.556 0.050 RESID 7 (D): C 176.477 176.477 177.522 -1.045 RESID 7 (D): CA 53.218 53.218 54.136 -0.918 RESID 7 (D): CB 40.958 40.958 42.578 -1.620 RESID 7 (D): H 8.318 8.318 8.326 -0.008 RESID 8 (Q): N 119.885 119.885 120.812 -0.927 RESID 8 (Q): HA 4.086 4.086 4.084 0.002 RESID 8 (Q): C 179.710 179.710 178.124 1.586 RESID 8 (Q): CA 59.825 59.825 60.293 -0.468 RESID 8 (Q): CB 28.484 28.484 28.475 0.009 RESID 8 (Q): H 8.746 8.746 8.752 -0.006 RESID 9 (K): N 120.863 120.863 119.253 1.610 RESID 9 (K): HA 4.197 4.197 4.246 -0.049 RESID 9 (K): C 180.333 180.333 178.984 1.349 RESID 9 (K): CA 59.374 59.374 59.419 -0.045 RESID 9 (K): CB 31.957 31.957 31.271 0.686 RESID 9 (K): H 8.454 8.454 8.686 -0.232 RESID 10 (T): N 118.654 118.654 117.040 1.614 RESID 10 (T): HA 3.985 3.985 4.274 -0.289 RESID 10 (T): C 177.904 177.904 176.681 1.223 RESID 10 (T): CA 67.618 67.618 66.637 0.981 RESID 10 (T): CB 67.523 67.523 68.419 -0.896 RESID 10 (T): H 8.531 8.531 7.971 0.560 RESID 11 (F): N 123.876 123.876 122.280 1.596 RESID 11 (F): HA 3.994 3.994 4.556 -0.562 RESID 11 (F): C 177.676 177.676 177.282 0.394 RESID 11 (F): CA 63.219 63.219 60.386 2.833 RESID 11 (F): CB 39.346 39.346 39.111 0.235 RESID 11 (F): H 9.296 9.296 8.866 0.430 RESID 12 (S): N 114.219 114.219 114.978 -0.759 RESID 12 (S): HA 4.151 4.151 4.181 -0.030 RESID 12 (S): C 177.922 177.922 175.592 2.330 RESID 12 (S): CA 62.899 62.899 61.433 1.466 RESID 12 (S): CB 63.194 63.194 63.132 0.062 RESID 12 (S): H 8.306 8.306 7.954 0.352 RESID 13 (I): N 123.613 123.613 121.323 2.290 RESID 13 (I): HA 3.837 3.837 4.008 -0.171 RESID 13 (I): C 179.563 179.563 177.242 2.321 RESID 13 (I): CA 65.100 65.100 63.724 1.376 RESID 13 (I): CB 38.310 38.310 38.682 -0.372 RESID 13 (I): H 7.897 7.897 7.820 0.077 RESID 14 (C): N 118.125 118.125 118.969 -0.844 RESID 14 (C): HA 3.551 3.551 3.742 -0.191 RESID 14 (C): C 176.010 176.010 175.760 0.250 RESID 14 (C): CA 64.572 64.572 62.355 2.217 RESID 14 (C): CB 26.721 26.721 26.510 0.211 RESID 14 (C): H 8.329 8.329 8.566 -0.237 RESID 15 (K): N 118.532 118.532 118.788 -0.256 RESID 15 (K): HA 3.149 3.149 3.754 -0.605 RESID 15 (K): C 179.846 179.846 177.544 2.302 RESID 15 (K): CA 59.732 59.732 58.975 0.757 RESID 15 (K): CB 32.092 32.092 32.077 0.015 RESID 15 (K): H 8.025 8.025 7.218 0.807 RESID 16 (E): N 118.138 118.138 116.314 1.824 RESID 16 (E): HA 4.027 4.027 4.248 -0.221 RESID 16 (E): C 180.959 180.959 178.729 2.230 RESID 16 (E): CA 59.142 59.142 56.964 2.178 RESID 16 (E): CB 29.113 29.113 29.901 -0.788 RESID 16 (E): H 7.403 7.403 7.521 -0.118 RESID 17 (R): N 117.969 117.969 120.315 -2.346 RESID 17 (R): HA 4.063 4.063 3.982 0.081 RESID 17 (R): C 179.544 179.544 178.723 0.821 RESID 17 (R): CA 58.155 58.155 58.217 -0.062 RESID 17 (R): CB 29.967 29.967 30.159 -0.192 RESID 17 (R): H 8.325 8.325 7.847 0.478 RESID 18 (M): N 113.332 113.332 118.947 -5.615 RESID 18 (M): HA 4.561 4.561 4.392 0.169 RESID 18 (M): C 176.890 176.890 175.533 1.357 RESID 18 (M): CA 53.377 53.377 54.172 -0.795 RESID 18 (M): CB 29.724 29.724 30.781 -1.057 RESID 18 (M): H 7.718 7.718 7.926 -0.208 RESID 19 (R): N 123.288 123.288 120.822 2.466 RESID 19 (R): HA 4.151 4.151 4.186 -0.035 RESID 19 (R): C 176.556 176.556 176.754 -0.198 RESID 19 (R): CA 61.133 61.133 61.472 -0.339 RESID 19 (R): CB 28.258 28.258 27.971 0.287 RESID 19 (R): H 7.152 7.152 7.920 -0.768 RESID 20 (P): HA 4.343 4.343 4.219 0.124 RESID 20 (P): CA 65.997 65.997 65.333 0.664 RESID 20 (P): CB 31.840 31.840 31.078 0.762 RESID 21 (V): N 105.802 105.802 111.975 -6.173 RESID 21 (V): HA 4.821 4.821 4.255 0.566 RESID 21 (V): C 176.261 176.261 176.514 -0.253 RESID 21 (V): CA 59.103 59.103 60.254 -1.151 RESID 21 (V): CB 30.856 30.856 30.660 0.196 RESID 21 (V): H 7.352 7.352 7.751 -0.399 RESID 22 (K): N 122.802 122.802 123.033 -0.231 RESID 22 (K): HA 3.764 3.764 3.848 -0.084 RESID 22 (K): C 178.758 178.758 177.946 0.812 RESID 22 (K): CA 60.332 60.332 60.501 -0.169 RESID 22 (K): CB 32.214 32.214 32.229 -0.015 RESID 22 (K): H 7.640 7.640 7.813 -0.173 RESID 23 (A): N 120.067 120.067 120.578 -0.511 RESID 23 (A): HA 4.075 4.075 4.065 0.010 RESID 23 (A): C 180.998 180.998 179.509 1.489 RESID 23 (A): CA 55.159 55.159 54.773 0.386 RESID 23 (A): CB 17.914 17.914 17.706 0.208 RESID 23 (A): H 8.571 8.571 8.455 0.116 RESID 24 (A): N 121.068 121.068 121.642 -0.574 RESID 24 (A): HA 4.162 4.162 4.100 0.062 RESID 24 (A): C 180.271 180.271 179.458 0.813 RESID 24 (A): CA 54.756 54.756 54.680 0.076 RESID 24 (A): CB 18.193 18.193 18.512 -0.319 RESID 24 (A): H 7.320 7.320 7.710 -0.390 RESID 25 (L): N 117.214 117.214 118.538 -1.324 RESID 25 (L): HA 3.711 3.711 3.998 -0.287 RESID 25 (L): C 179.524 179.524 179.340 0.184 RESID 25 (L): CA 57.951 57.951 58.000 -0.049 RESID 25 (L): CB 40.630 40.630 41.243 -0.613 RESID 25 (L): H 7.698 7.698 8.343 -0.645 RESID 26 (K): N 116.336 116.336 119.308 -2.972 RESID 26 (K): HA 4.163 4.163 3.998 0.165 RESID 26 (K): C 179.308 179.308 178.887 0.421 RESID 26 (K): CA 58.414 58.414 59.753 -1.339 RESID 26 (K): CB 32.166 32.166 32.074 0.092 RESID 26 (K): H 7.675 7.675 8.422 -0.747 RESID 27 (Q): N 116.118 116.118 116.052 0.066 RESID 27 (Q): HA 4.275 4.275 4.265 0.010 RESID 27 (Q): C 178.679 178.679 177.173 1.506 RESID 27 (Q): CA 56.807 56.807 57.654 -0.847 RESID 27 (Q): CB 30.020 30.020 28.872 1.148 RESID 27 (Q): H 7.520 7.520 7.771 -0.251 RESID 28 (L): N 121.335 121.335 117.124 4.211 RESID 28 (L): HA 4.153 4.153 4.380 -0.227 RESID 28 (L): C 178.168 178.168 178.250 -0.082 RESID 28 (L): CA 58.042 58.042 56.234 1.808 RESID 28 (L): CB 41.911 41.911 42.709 -0.798 RESID 28 (L): H 7.506 7.506 7.566 -0.060 RESID 29 (D): N 117.486 117.486 121.152 -3.666 RESID 29 (D): HA 4.914 4.914 4.684 0.230 RESID 29 (D): C 176.772 176.772 176.552 0.220 RESID 29 (D): CA 54.126 54.126 55.780 -1.654 RESID 29 (D): CB 42.715 42.715 42.075 0.640 RESID 29 (D): H 8.120 8.120 7.594 0.526 RESID 30 (R): N 119.107 119.107 119.443 -0.336 RESID 30 (R): HA 4.761 4.761 4.859 -0.098 RESID 30 (R): C 173.824 173.824 174.101 -0.277 RESID 30 (R): CA 53.231 53.231 53.728 -0.497 RESID 30 (R): CB 31.311 31.311 32.181 -0.870 RESID 30 (R): H 7.701 7.701 8.439 -0.738 RESID 31 (P): HA 4.266 4.266 4.542 -0.276 RESID 31 (P): CA 62.945 62.945 62.795 0.150 RESID 31 (P): CB 32.014 32.014 32.447 -0.433 RESID 32 (E): N 122.391 122.391 119.232 3.159 RESID 32 (E): HA 4.188 4.188 4.543 -0.355 RESID 32 (E): C 177.401 177.401 175.246 2.155 RESID 32 (E): CA 56.389 56.389 55.492 0.897 RESID 32 (E): CB 30.188 30.188 31.939 -1.751 RESID 32 (E): H 8.454 8.454 8.362 0.092 RESID 33 (K): N 123.127 123.127 117.899 5.228 RESID 33 (K): HA 4.176 4.176 4.674 -0.498 RESID 33 (K): C 178.482 178.482 176.705 1.777 RESID 33 (K): CA 57.127 57.127 55.719 1.408 RESID 33 (K): CB 32.640 32.640 33.067 -0.427 RESID 33 (K): H 8.338 8.338 8.266 0.072 RESID 34 (G): N 109.507 109.507 108.816 0.691 RESID 34 (G): C 175.475 175.475 174.096 1.379 RESID 34 (G): CA 45.318 45.318 45.234 0.084 RESID 34 (G): H 8.643 8.643 8.155 0.488 RESID 35 (L): N 120.392 120.392 118.597 1.795 RESID 35 (L): HA 4.515 4.515 4.678 -0.163 RESID 35 (L): C 178.797 178.797 176.717 2.080 RESID 35 (L): CA 54.449 54.449 53.317 1.132 RESID 35 (L): CB 43.116 43.116 44.315 -1.198 RESID 35 (L): H 7.480 7.480 7.430 0.050 RESID 36 (S): N 118.629 118.629 115.824 2.805 RESID 36 (S): HA 4.471 4.471 4.531 -0.060 RESID 36 (S): C 175.632 175.632 175.418 0.214 RESID 36 (S): CA 57.814 57.814 57.975 -0.161 RESID 36 (S): CB 64.678 64.678 63.896 0.782 RESID 36 (S): H 8.838 8.838 8.262 0.576 RESID 37 (E): N 122.722 122.722 122.674 0.048 RESID 37 (E): HA 4.014 4.014 4.100 -0.086 RESID 37 (E): C 179.976 179.976 179.182 0.794 RESID 37 (E): CA 60.578 60.578 59.371 1.207 RESID 37 (E): CB 29.349 29.349 29.701 -0.351 RESID 37 (E): H 9.018 9.018 9.029 -0.011 RESID 38 (R): N 118.418 118.418 119.731 -1.313 RESID 38 (R): HA 4.113 4.113 4.320 -0.207 RESID 38 (R): C 180.212 180.212 178.277 1.935 RESID 38 (R): CA 59.448 59.448 58.584 0.864 RESID 38 (R): CB 29.807 29.807 30.217 -0.410 RESID 38 (R): H 8.509 8.509 8.404 0.105 RESID 39 (E): N 119.730 119.730 120.287 -0.557 RESID 39 (E): HA 4.090 4.090 4.059 0.031 RESID 39 (E): C 180.529 180.529 179.226 1.303 RESID 39 (E): CA 58.893 58.893 59.658 -0.765 RESID 39 (E): CB 30.557 30.557 29.049 1.508 RESID 39 (E): H 7.761 7.761 8.531 -0.770 RESID 40 (Q): N 121.665 121.665 118.410 3.255 RESID 40 (Q): HA 4.044 4.044 4.034 0.011 RESID 40 (Q): C 179.760 179.760 178.310 1.450 RESID 40 (Q): CA 59.370 59.370 59.281 0.089 RESID 40 (Q): CB 28.488 28.488 28.441 0.047 RESID 40 (Q): H 8.871 8.871 8.419 0.452 RESID 41 (L): N 121.002 121.002 121.265 -0.263 RESID 41 (L): HA 4.227 4.227 4.022 0.205 RESID 41 (L): C 180.841 180.841 179.303 1.538 RESID 41 (L): CA 58.290 58.290 57.633 0.658 RESID 41 (L): CB 41.601 41.601 42.012 -0.411 RESID 41 (L): H 8.140 8.140 7.769 0.371 RESID 42 (E): N 119.818 119.818 118.862 0.956 RESID 42 (E): HA 4.234 4.234 3.907 0.327 RESID 42 (E): C 179.603 179.603 178.887 0.716 RESID 42 (E): CA 58.910 58.910 59.824 -0.914 RESID 42 (E): CB 28.967 28.967 29.401 -0.434 RESID 42 (E): H 7.894 7.894 8.533 -0.639 RESID 43 (H): N 119.964 119.964 119.533 0.431 RESID 43 (H): HA 4.421 4.421 4.356 0.065 RESID 43 (H): C 179.140 179.140 177.808 1.332 RESID 43 (H): CA 59.813 59.813 60.017 -0.204 RESID 43 (H): CB 29.444 29.444 30.001 -0.557 RESID 43 (H): H 8.437 8.437 8.285 0.152 RESID 44 (T): N 117.768 117.768 116.022 1.746 RESID 44 (T): HA 3.884 3.884 4.028 -0.144 RESID 44 (T): C 179.008 179.008 177.002 2.006 RESID 44 (T): CA 67.603 67.603 67.274 0.329 RESID 44 (T): CB 68.981 68.981 68.318 0.663 RESID 44 (T): H 8.589 8.589 8.286 0.303 RESID 45 (R): N 121.750 121.750 121.619 0.131 RESID 45 (R): HA 3.879 3.879 4.091 -0.212 RESID 45 (R): C 178.817 178.817 178.689 0.128 RESID 45 (R): CA 60.859 60.859 59.150 1.709 RESID 45 (R): CB 30.716 30.716 29.446 1.270 RESID 45 (R): H 8.255 8.255 8.183 0.072 RESID 46 (Q): N 116.576 116.576 119.561 -2.985 RESID 46 (Q): HA 4.024 4.024 3.975 0.049 RESID 46 (Q): C 181.018 181.018 178.559 2.459 RESID 46 (Q): CA 59.575 59.575 58.923 0.652 RESID 46 (Q): CB 27.755 27.755 28.499 -0.744 RESID 46 (Q): H 8.328 8.328 8.343 -0.015 RESID 47 (C): N 118.569 118.569 119.559 -0.990 RESID 47 (C): HA 4.083 4.083 4.059 0.024 RESID 47 (C): C 177.244 177.244 176.867 0.377 RESID 47 (C): CA 64.104 64.104 64.077 0.027 RESID 47 (C): CB 27.063 27.063 27.131 -0.068 RESID 47 (C): H 8.029 8.029 8.455 -0.426 RESID 48 (L): N 119.873 119.873 120.723 -0.850 RESID 48 (L): HA 4.069 4.069 3.937 0.132 RESID 48 (L): C 179.839 179.839 179.146 0.693 RESID 48 (L): CA 58.313 58.313 58.490 -0.178 RESID 48 (L): CB 42.225 42.225 42.227 -0.002 RESID 48 (L): H 8.539 8.539 8.084 0.455 RESID 49 (I): N 119.523 119.523 116.762 2.761 RESID 49 (I): HA 3.970 3.970 3.924 0.046 RESID 49 (I): C 178.188 178.188 177.670 0.518 RESID 49 (I): CA 66.211 66.211 65.277 0.934 RESID 49 (I): CB 37.995 37.995 37.201 0.794 RESID 49 (I): H 8.516 8.516 8.295 0.221 RESID 50 (K): N 118.622 118.622 120.185 -1.563 RESID 50 (K): HA 4.193 4.193 4.100 0.093 RESID 50 (K): C 181.391 181.391 178.970 2.421 RESID 50 (K): CA 59.547 59.547 59.309 0.238 RESID 50 (K): CB 32.590 32.590 32.152 0.438 RESID 50 (K): H 7.522 7.522 7.962 -0.440 RESID 51 (I): N 119.288 119.288 119.420 -0.132 RESID 51 (I): HA 3.449 3.449 3.594 -0.145 RESID 51 (I): C 178.384 178.384 177.992 0.392 RESID 51 (I): CA 65.767 65.767 65.905 -0.138 RESID 51 (I): CB 38.980 38.980 37.866 1.114 RESID 51 (I): H 8.107 8.107 8.560 -0.453 RESID 52 (G): N 108.211 108.211 106.902 1.309 RESID 52 (G): C 178.168 178.168 175.571 2.597 RESID 52 (G): CA 47.064 47.064 46.579 0.485 RESID 52 (G): H 9.224 9.224 8.312 0.912 RESID 53 (D): N 124.013 124.013 123.441 0.572 RESID 53 (D): HA 4.534 4.534 4.442 0.092 RESID 53 (D): C 179.976 179.976 178.375 1.601 RESID 53 (D): CA 57.628 57.628 57.570 0.058 RESID 53 (D): CB 39.282 39.282 40.751 -1.469 RESID 53 (D): H 9.091 9.091 8.650 0.441 RESID 54 (H): N 121.598 121.598 119.566 2.032 RESID 54 (H): HA 4.406 4.406 4.236 0.170 RESID 54 (H): C 178.982 178.982 177.936 1.046 RESID 54 (H): CA 60.460 60.460 59.869 0.591 RESID 54 (H): CB 31.567 31.567 29.624 1.943 RESID 54 (H): H 7.664 7.664 8.010 -0.346 RESID 55 (I): N 121.892 121.892 120.411 1.481 RESID 55 (I): HA 3.184 3.184 3.461 -0.277 RESID 55 (I): C 178.188 178.188 177.856 0.332 RESID 55 (I): CA 67.677 67.677 65.580 2.097 RESID 55 (I): CB 37.244 37.244 37.302 -0.058 RESID 55 (I): H 8.255 8.255 8.121 0.134 RESID 56 (T): N 115.458 115.458 115.883 -0.425 RESID 56 (T): HA 3.759 3.759 3.908 -0.149 RESID 56 (T): C 180.195 180.195 176.670 3.525 RESID 56 (T): CA 67.551 67.551 67.111 0.440 RESID 56 (T): CB 68.756 68.756 68.298 0.458 RESID 56 (T): H 8.047 8.047 7.914 0.133 RESID 57 (E): N 121.544 121.544 120.401 1.143 RESID 57 (E): HA 3.954 3.954 4.029 -0.075 RESID 57 (E): C 180.979 180.979 178.131 2.848 RESID 57 (E): CA 59.379 59.379 58.927 0.452 RESID 57 (E): CB 28.740 28.740 28.968 -0.228 RESID 57 (E): H 7.591 7.591 8.316 -0.725 RESID 58 (C): N 118.970 118.970 117.233 1.737 RESID 58 (C): HA 3.940 3.940 4.124 -0.184 RESID 58 (C): C 178.089 178.089 177.006 1.083 RESID 58 (C): CA 63.222 63.222 62.290 0.932 RESID 58 (C): CB 26.562 26.562 27.966 -1.404 RESID 58 (C): H 8.206 8.206 7.620 0.586 RESID 59 (L): N 116.873 116.873 119.525 -2.652 RESID 59 (L): HA 4.251 4.251 4.432 -0.181 RESID 59 (L): C 179.033 179.033 178.196 0.837 RESID 59 (L): CA 56.039 56.039 55.912 0.127 RESID 59 (L): CB 41.037 41.037 40.633 0.404 RESID 59 (L): H 7.726 7.726 8.102 -0.376 RESID 60 (K): N 117.911 117.911 116.894 1.017 RESID 60 (K): HA 4.131 4.131 4.046 0.085 RESID 60 (K): C 177.912 177.912 177.351 0.561 RESID 60 (K): CA 58.537 58.537 58.659 -0.122 RESID 60 (K): CB 32.390 32.390 31.874 0.516 RESID 60 (K): H 7.298 7.298 7.852 -0.554 RESID 61 (E): N 115.507 115.507 118.358 -2.851 RESID 61 (E): HA 3.889 3.889 3.946 -0.057 RESID 61 (E): C 176.576 176.576 176.286 0.290 RESID 61 (E): CA 57.051 57.051 57.779 -0.729 RESID 61 (E): CB 29.734 29.734 29.832 -0.098 RESID 61 (E): H 7.084 7.084 7.478 -0.394 RESID 62 (Y): N 118.581 118.581 117.210 1.371 RESID 62 (Y): HA 4.706 4.706 4.582 0.124 RESID 62 (Y): C 175.935 175.935 175.976 -0.041 RESID 62 (Y): CA 57.147 57.147 57.943 -0.796 RESID 62 (Y): CB 40.385 40.385 39.062 1.323 RESID 62 (Y): H 7.387 7.387 7.041 0.346 RESID 63 (T): N 109.064 109.064 114.078 -5.014 RESID 63 (T): HA 4.507 4.507 4.318 0.189 RESID 63 (T): C 175.888 175.888 174.867 1.021 RESID 63 (T): CA 61.684 61.684 61.915 -0.231 RESID 63 (T): CB 70.092 70.092 69.584 0.508 RESID 63 (T): H 8.471 8.471 8.401 0.070 RESID 64 (N): N 123.204 123.204 121.418 1.786 RESID 64 (N): HA 5.171 5.171 4.912 0.259 RESID 64 (N): C 175.495 175.495 175.144 0.351 RESID 64 (N): CA 51.137 51.137 52.227 -1.090 RESID 64 (N): CB 39.680 39.680 38.727 0.953 RESID 64 (N): H 7.993 7.993 8.340 -0.347 RESID 65 (P): HA 4.270 4.270 4.280 -0.010 RESID 65 (P): CA 65.692 65.692 65.487 0.205 RESID 65 (P): CB 32.399 32.399 32.051 0.348 RESID 66 (E): N 118.060 118.060 119.698 -1.638 RESID 66 (E): HA 4.132 4.132 4.061 0.071 RESID 66 (E): C 180.409 180.409 179.100 1.309 RESID 66 (E): CA 59.374 59.374 59.920 -0.547 RESID 66 (E): CB 28.803 28.803 28.656 0.147 RESID 66 (E): H 8.297 8.297 8.853 -0.556 RESID 67 (Q): N 120.531 120.531 118.156 2.375 RESID 67 (Q): HA 4.167 4.167 3.940 0.227 RESID 67 (Q): C 179.072 179.072 178.687 0.385 RESID 67 (Q): CA 58.828 58.828 59.008 -0.180 RESID 67 (Q): CB 29.243 29.243 28.439 0.804 RESID 67 (Q): H 7.738 7.738 8.250 -0.512 RESID 68 (I): N 119.632 119.632 118.269 1.363 RESID 68 (I): HA 3.548 3.548 3.963 -0.415 RESID 68 (I): C 178.109 178.109 178.097 0.012 RESID 68 (I): CA 66.597 66.597 65.113 1.484 RESID 68 (I): CB 38.939 38.939 37.529 1.410 RESID 68 (I): H 7.956 7.956 8.287 -0.331 RESID 69 (K): N 117.236 117.236 119.699 -2.463 RESID 69 (K): HA 3.929 3.929 4.046 -0.117 RESID 69 (K): C 180.271 180.271 179.187 1.084 RESID 69 (K): CA 59.921 59.921 59.520 0.401 RESID 69 (K): CB 32.607 32.607 32.188 0.419 RESID 69 (K): H 7.665 7.665 7.965 -0.300 RESID 70 (Q): N 118.748 118.748 120.240 -1.492 RESID 70 (Q): HA 3.855 3.855 4.061 -0.206 RESID 70 (Q): C 179.131 179.131 178.112 1.019 RESID 70 (Q): CA 58.252 58.252 58.368 -0.116 RESID 70 (Q): CB 28.677 28.677 28.097 0.580 RESID 70 (Q): H 7.787 7.787 8.338 -0.551 RESID 71 (W): N 118.896 118.896 120.001 -1.105 RESID 71 (W): HA 4.043 4.043 4.312 -0.269 RESID 71 (W): C 178.679 178.679 178.687 -0.008 RESID 71 (W): CA 61.949 61.949 60.260 1.689 RESID 71 (W): CB 28.244 28.244 29.234 -0.990 RESID 71 (W): H 8.374 8.374 8.492 -0.118 RESID 72 (R): N 122.698 122.698 119.247 3.451 RESID 72 (R): HA 3.819 3.819 3.980 -0.161 RESID 72 (R): C 178.561 178.561 178.650 -0.089 RESID 72 (R): CA 61.032 61.032 60.298 0.734 RESID 72 (R): CB 30.269 30.269 30.201 0.068 RESID 72 (R): H 8.808 8.808 8.404 0.404 RESID 73 (K): N 116.946 116.946 118.118 -1.172 RESID 73 (K): HA 4.180 4.180 4.304 -0.124 RESID 73 (K): C 179.622 179.622 178.891 0.731 RESID 73 (K): CA 59.535 59.535 59.295 0.240 RESID 73 (K): CB 31.715 31.715 32.121 -0.406 RESID 73 (K): H 7.380 7.380 7.718 -0.338 RESID 74 (N): N 116.434 116.434 120.228 -3.794 RESID 74 (N): HA 4.277 4.277 4.558 -0.281 RESID 74 (N): C 178.148 178.148 178.223 -0.075 RESID 74 (N): CA 55.863 55.863 56.207 -0.344 RESID 74 (N): CB 38.034 38.034 38.154 -0.120 RESID 74 (N): H 8.309 8.309 8.422 -0.113 RESID 75 (L): N 118.967 118.967 121.180 -2.213 RESID 75 (L): HA 4.125 4.125 4.290 -0.165 RESID 75 (L): C 180.251 180.251 178.990 1.261 RESID 75 (L): CA 58.827 58.827 59.262 -0.435 RESID 75 (L): CB 40.984 40.984 41.776 -0.792 RESID 75 (L): H 8.635 8.635 8.493 0.142 RESID 76 (W): N 118.544 118.544 119.583 -1.039 RESID 76 (W): HA 4.579 4.579 4.299 0.280 RESID 76 (W): C 180.900 180.900 179.182 1.718 RESID 76 (W): CA 61.416 61.416 60.541 0.875 RESID 76 (W): CB 29.098 29.098 29.562 -0.464 RESID 76 (W): H 8.006 8.006 7.528 0.478 RESID 77 (I): N 121.982 121.982 119.437 2.545 RESID 77 (I): HA 3.831 3.831 3.682 0.149 RESID 77 (I): C 181.254 181.254 177.890 3.364 RESID 77 (I): CA 66.041 66.041 65.562 0.479 RESID 77 (I): CB 37.350 37.350 38.014 -0.664 RESID 77 (I): H 8.893 8.893 8.922 -0.029 RESID 78 (F): N 123.458 123.458 120.702 2.756 RESID 78 (F): HA 4.044 4.044 4.243 -0.199 RESID 78 (F): C 177.618 177.618 177.477 0.141 RESID 78 (F): CA 63.080 63.080 62.185 0.895 RESID 78 (F): CB 38.710 38.710 39.128 -0.418 RESID 78 (F): H 8.753 8.753 8.350 0.403 RESID 79 (V): N 117.726 117.726 118.693 -0.967 RESID 79 (V): HA 3.479 3.479 3.581 -0.102 RESID 79 (V): C 178.876 178.876 178.108 0.768 RESID 79 (V): CA 66.813 66.813 66.528 0.286 RESID 79 (V): CB 31.572 31.572 31.391 0.181 RESID 79 (V): H 8.232 8.232 8.286 -0.054 RESID 80 (S): N 114.568 114.568 115.333 -0.765 RESID 80 (S): HA 4.339 4.339 4.463 -0.124 RESID 80 (S): C 176.261 176.261 176.344 -0.083 RESID 80 (S): CA 61.337 61.337 61.253 0.084 RESID 80 (S): CB 62.712 62.712 62.860 -0.148 RESID 80 (S): H 8.353 8.353 8.477 -0.124 RESID 81 (K): N 121.180 121.180 119.728 1.452 RESID 81 (K): HA 4.198 4.198 4.184 0.014 RESID 81 (K): C 178.305 178.305 178.022 0.283 RESID 81 (K): CA 57.104 57.104 58.224 -1.120 RESID 81 (K): CB 30.659 30.659 32.553 -1.895 RESID 81 (K): H 7.481 7.481 7.584 -0.103 RESID 82 (F): N 117.950 117.950 117.711 0.239 RESID 82 (F): HA 4.397 4.397 4.301 0.096 RESID 82 (F): C 174.787 174.787 176.527 -1.740 RESID 82 (F): CA 58.398 58.398 60.599 -2.201 RESID 82 (F): CB 38.937 38.937 39.375 -0.438 RESID 82 (F): H 8.256 8.256 7.639 0.617 RESID 83 (T): N 109.995 109.995 111.805 -1.810 RESID 83 (T): HA 4.988 4.988 4.429 0.559 RESID 83 (T): C 174.138 174.138 175.001 -0.863 RESID 83 (T): CA 59.609 59.609 61.568 -1.959 RESID 83 (T): CB 71.080 71.080 70.491 0.589 RESID 83 (T): H 7.665 7.665 7.798 -0.133 RESID 84 (E): N 119.416 119.416 122.032 -2.616 RESID 84 (E): HA 4.395 4.395 4.177 0.218 RESID 84 (E): C 177.912 177.912 177.037 0.875 RESID 84 (E): CA 56.496 56.496 57.759 -1.263 RESID 84 (E): CB 29.522 29.522 29.561 -0.039 RESID 84 (E): H 8.409 8.409 8.721 -0.312 RESID 85 (F): N 120.265 120.265 121.926 -1.661 RESID 85 (F): HA 4.891 4.891 4.461 0.430 RESID 85 (F): C 175.809 175.809 175.041 0.768 RESID 85 (F): CA 56.109 56.109 58.422 -2.312 RESID 85 (F): CB 41.188 41.188 39.092 2.096 RESID 85 (F): H 8.210 8.210 7.716 0.494 RESID 86 (D): N 118.128 118.128 124.462 -6.334 RESID 86 (D): HA 4.736 4.736 4.577 0.159 RESID 86 (D): C 176.986 176.986 177.434 -0.448 RESID 86 (D): CA 53.183 53.183 54.770 -1.587 RESID 86 (D): CB 42.533 42.533 42.824 -0.291 RESID 86 (D): H 8.119 8.119 8.196 -0.077 RESID 87 (A): N 121.912 121.912 127.454 -5.542 RESID 87 (A): HA 3.989 3.989 4.010 -0.021 RESID 87 (A): C 180.378 180.378 179.531 0.847 RESID 87 (A): CA 56.075 56.075 55.696 0.379 RESID 87 (A): CB 20.207 20.207 19.084 1.123 RESID 87 (A): H 8.757 8.757 8.333 0.424 RESID 88 (R): N 117.072 117.072 117.107 -0.035 RESID 88 (R): HA 3.956 3.956 3.910 0.046 RESID 88 (R): C 179.975 179.975 178.694 1.281 RESID 88 (R): CA 59.252 59.252 59.647 -0.395 RESID 88 (R): CB 29.613 29.613 29.924 -0.311 RESID 88 (R): H 8.147 8.147 8.032 0.115 RESID 89 (K): N 121.809 121.809 120.400 1.409 RESID 89 (K): HA 3.909 3.909 4.110 -0.201 RESID 89 (K): C 179.505 179.505 178.978 0.527 RESID 89 (K): CA 58.986 58.986 59.303 -0.317 RESID 89 (K): CB 32.334 32.334 32.104 0.230 RESID 89 (K): H 8.022 8.022 7.660 0.362 RESID 90 (L): N 118.429 118.429 120.218 -1.789 RESID 90 (L): HA 3.744 3.744 3.825 -0.081 RESID 90 (L): C 178.069 178.069 178.390 -0.321 RESID 90 (L): CA 58.043 58.043 58.170 -0.127 RESID 90 (L): CB 42.462 42.462 41.798 0.664 RESID 90 (L): H 8.139 8.139 8.613 -0.474 RESID 91 (H): N 117.214 117.214 117.614 -0.400 RESID 91 (H): HA 3.979 3.979 3.504 0.475 RESID 91 (H): C 178.069 178.069 177.096 0.973 RESID 91 (H): CA 58.178 58.178 60.539 -2.361 RESID 91 (H): CB 29.428 29.428 29.561 -0.133 RESID 91 (H): H 7.379 7.379 7.530 -0.151 RESID 92 (K): N 118.466 118.466 119.740 -1.274 RESID 92 (K): HA 3.635 3.635 4.136 -0.501 RESID 92 (K): C 180.310 180.310 178.908 1.402 RESID 92 (K): CA 59.924 59.924 59.547 0.377 RESID 92 (K): CB 32.365 32.365 32.163 0.202 RESID 92 (K): H 7.599 7.599 7.608 -0.009 RESID 93 (L): N 120.752 120.752 121.205 -0.453 RESID 93 (L): HA 3.983 3.983 3.804 0.179 RESID 93 (L): C 181.269 181.269 179.170 2.099 RESID 93 (L): CA 58.000 58.000 58.222 -0.222 RESID 93 (L): CB 42.339 42.339 41.638 0.701 RESID 93 (L): H 8.351 8.351 8.095 0.256 RESID 94 (Y): N 122.311 122.311 119.915 2.396 RESID 94 (Y): HA 4.136 4.136 4.002 0.134 RESID 94 (Y): C 176.789 176.789 177.452 -0.663 RESID 94 (Y): CA 61.300 61.300 62.094 -0.794 RESID 94 (Y): CB 38.578 38.578 38.366 0.212 RESID 94 (Y): H 8.290 8.290 8.564 -0.274 RESID 95 (K): N 117.851 117.851 118.510 -0.659 RESID 95 (K): HA 3.426 3.426 3.743 -0.317 RESID 95 (K): C 180.684 180.684 179.134 1.550 RESID 95 (K): CA 59.379 59.379 58.852 0.527 RESID 95 (K): CB 31.248 31.248 31.979 -0.731 RESID 95 (K): H 8.180 8.180 7.972 0.208 RESID 96 (H): N 117.611 117.611 118.080 -0.469 RESID 96 (H): HA 4.213 4.213 4.186 0.027 RESID 96 (H): C 178.266 178.266 177.473 0.793 RESID 96 (H): CA 59.274 59.274 59.709 -0.435 RESID 96 (H): CB 30.203 30.203 30.037 0.166 RESID 96 (H): H 8.049 8.049 8.320 -0.271 RESID 97 (A): N 122.617 122.617 121.558 1.059 RESID 97 (A): HA 4.091 4.091 4.060 0.031 RESID 97 (A): C 181.352 181.352 179.552 1.800 RESID 97 (A): CA 54.645 54.645 54.788 -0.142 RESID 97 (A): CB 17.769 17.769 18.376 -0.607 RESID 97 (A): H 8.104 8.104 7.911 0.193 RESID 98 (I): N 111.626 111.626 119.725 -8.099 RESID 98 (I): HA 4.109 4.109 3.497 0.612 RESID 98 (I): C 178.561 178.561 177.253 1.308 RESID 98 (I): CA 62.730 62.730 64.011 -1.281 RESID 98 (I): CB 37.646 37.646 37.892 -0.246 RESID 98 (I): H 7.636 7.636 8.029 -0.393 RESID 99 (K): N 124.158 124.158 119.163 4.995 RESID 99 (K): HA 4.045 4.045 3.944 0.101 RESID 99 (K): C 179.111 179.111 178.515 0.596 RESID 99 (K): CA 59.070 59.070 59.020 0.050 RESID 99 (K): CB 32.172 32.172 32.037 0.135 RESID 99 (K): H 7.359 7.359 7.844 -0.485 RESID 100 (K): N 118.333 118.333 118.290 0.043 RESID 100 (K): HA 4.143 4.143 4.133 0.010 RESID 100 (K): C 179.111 179.111 177.901 1.210 RESID 100 (K): CA 57.212 57.212 58.299 -1.087 RESID 100 (K): CB 31.742 31.742 32.675 -0.933 RESID 100 (K): H 7.937 7.937 7.908 0.029 RESID 101 (R): N 121.125 121.125 118.136 2.989 RESID 101 (R): HA 4.129 4.129 4.312 -0.183 RESID 101 (R): C 178.541 178.541 176.426 2.115 RESID 101 (R): CA 58.166 58.166 56.315 1.851 RESID 101 (R): CB 30.591 30.591 31.558 -0.967 RESID 101 (R): H 7.895 7.895 7.653 0.242 RESID 102 (Q): N 119.756 119.756 117.325 2.431 RESID 102 (Q): HA 4.207 4.207 3.948 0.259 RESID 102 (Q): C 178.129 178.129 175.192 2.937 RESID 102 (Q): CA 56.912 56.912 57.211 -0.299 RESID 102 (Q): CB 28.921 28.921 26.129 2.792 RESID 102 (Q): H 8.167 8.167 8.225 -0.058 RESID 103 (E): N 120.553 120.553 114.025 6.528 RESID 103 (E): HA 4.200 4.200 3.955 0.245 RESID 103 (E): C 178.286 178.286 175.755 2.531 RESID 103 (E): CA 57.505 57.505 57.745 -0.240 RESID 103 (E): CB 29.924 29.924 28.127 1.797 RESID 103 (E): H 8.189 8.189 8.868 -0.679 RESID 104 (S): N 115.381 115.381 115.002 0.379 RESID 104 (S): HA 4.431 4.431 4.545 -0.114 RESID 104 (S): C 175.750 175.750 174.261 1.489 RESID 104 (S): CA 59.154 59.154 59.072 0.082 RESID 104 (S): CB 63.456 63.456 64.397 -0.941 RESID 104 (S): H 8.099 8.099 8.084 0.015 RESID 105 (Q): N 121.635 121.635 118.946 2.689 RESID 105 (Q): HA 4.335 4.335 3.891 0.444 RESID 105 (Q): C 177.008 177.008 175.209 1.799 RESID 105 (Q): CA 56.053 56.053 56.551 -0.498 RESID 105 (Q): CB 29.128 29.128 27.829 1.299 RESID 105 (Q): H 8.170 8.170 8.646 -0.476 RESID 106 (Q): N 120.850 120.850 122.961 -2.111 RESID 106 (Q): HA 4.331 4.331 4.384 -0.053 RESID 106 (Q): C 176.713 176.713 176.037 0.676 RESID 106 (Q): CA 55.951 55.951 56.544 -0.593 RESID 106 (Q): CB 29.254 29.254 29.822 -0.568 RESID 106 (Q): H 8.281 8.281 8.584 -0.303 RESID 107 (N): N 120.271 120.271 115.033 5.238 RESID 107 (N): HA 4.790 4.790 4.693 0.097 RESID 107 (N): C 175.337 175.337 174.924 0.413 RESID 107 (N): CA 53.353 53.353 53.539 -0.186 RESID 107 (N): CB 39.094 39.094 38.813 0.281 RESID 107 (N): H 8.434 8.434 8.235 0.199 N HA C CA CB H RESID 3 (L): -2.048 -0.247 2.266 0.956 -0.116 0.032 RESID 4 (G): 0.718 ----- 1.723 0.122 ----- 0.318 RESID 5 (S): 1.522 0.281 0.358 -0.601 0.711 -0.043 RESID 6 (L): -1.510 0.338 1.526 -0.557 2.869 0.046 RESID 7 (D): -2.623 0.050 -1.045 -0.918 -1.620 -0.008 RESID 8 (Q): -0.927 0.002 1.586 -0.468 0.009 -0.006 RESID 9 (K): 1.610 -0.049 1.349 -0.045 0.686 -0.232 RESID 10 (T): 1.614 -0.289 1.223 0.981 -0.896 0.560 RESID 11 (F): 1.596 -0.562 0.394 2.833 0.235 0.430 RESID 12 (S): -0.759 -0.030 2.330 1.466 0.062 0.352 RESID 13 (I): 2.290 -0.171 2.321 1.376 -0.372 0.077 RESID 14 (C): -0.844 -0.191 0.250 2.217 0.211 -0.237 RESID 15 (K): -0.256 -0.605 2.302 0.757 0.015 0.807 RESID 16 (E): 1.824 -0.221 2.230 2.178 -0.788 -0.118 RESID 17 (R): -2.346 0.081 0.821 -0.062 -0.192 0.478 RESID 18 (M): -5.615 0.169 1.357 -0.795 -1.057 -0.208 RESID 19 (R): 2.466 -0.035 -0.198 -0.339 0.287 -0.768 RESID 20 (P): ----- 0.124 ----- 0.664 0.762 ----- RESID 21 (V): -6.173 0.566 -0.253 -1.151 0.196 -0.399 RESID 22 (K): -0.231 -0.084 0.812 -0.169 -0.015 -0.173 RESID 23 (A): -0.511 0.010 1.489 0.386 0.208 0.116 RESID 24 (A): -0.574 0.062 0.813 0.076 -0.319 -0.390 RESID 25 (L): -1.324 -0.287 0.184 -0.049 -0.613 -0.645 RESID 26 (K): -2.972 0.165 0.421 -1.339 0.092 -0.747 RESID 27 (Q): 0.066 0.010 1.506 -0.847 1.148 -0.251 RESID 28 (L): 4.211 -0.227 -0.082 1.808 -0.798 -0.060 RESID 29 (D): -3.666 0.230 0.220 -1.654 0.640 0.526 RESID 30 (R): -0.336 -0.098 -0.277 -0.497 -0.870 -0.738 RESID 31 (P): ----- -0.276 ----- 0.150 -0.433 ----- RESID 32 (E): 3.159 -0.355 2.155 0.897 -1.751 0.092 RESID 33 (K): 5.228 -0.498 1.777 1.408 -0.427 0.072 RESID 34 (G): 0.691 ----- 1.379 0.084 ----- 0.488 RESID 35 (L): 1.795 -0.163 2.080 1.132 -1.198 0.050 RESID 36 (S): 2.805 -0.060 0.214 -0.161 0.782 0.576 RESID 37 (E): 0.048 -0.086 0.794 1.207 -0.351 -0.011 RESID 38 (R): -1.313 -0.207 1.935 0.864 -0.410 0.105 RESID 39 (E): -0.557 0.031 1.303 -0.765 1.508 -0.770 RESID 40 (Q): 3.255 0.011 1.450 0.089 0.047 0.452 RESID 41 (L): -0.263 0.205 1.538 0.658 -0.411 0.371 RESID 42 (E): 0.956 0.327 0.716 -0.914 -0.434 -0.639 RESID 43 (H): 0.431 0.065 1.332 -0.204 -0.557 0.152 RESID 44 (T): 1.746 -0.144 2.006 0.329 0.663 0.303 RESID 45 (R): 0.131 -0.212 0.128 1.709 1.270 0.072 RESID 46 (Q): -2.985 0.049 2.459 0.652 -0.744 -0.015 RESID 47 (C): -0.990 0.024 0.377 0.027 -0.068 -0.426 RESID 48 (L): -0.850 0.132 0.693 -0.178 -0.002 0.455 RESID 49 (I): 2.761 0.046 0.518 0.934 0.794 0.221 RESID 50 (K): -1.563 0.093 2.421 0.238 0.438 -0.440 RESID 51 (I): -0.132 -0.145 0.392 -0.138 1.114 -0.453 RESID 52 (G): 1.309 ----- 2.597 0.485 ----- 0.912 RESID 53 (D): 0.572 0.092 1.601 0.058 -1.469 0.441 RESID 54 (H): 2.032 0.170 1.046 0.591 1.943 -0.346 RESID 55 (I): 1.481 -0.277 0.332 2.097 -0.058 0.134 RESID 56 (T): -0.425 -0.149 3.525 0.440 0.458 0.133 RESID 57 (E): 1.143 -0.075 2.848 0.452 -0.228 -0.725 RESID 58 (C): 1.737 -0.184 1.083 0.932 -1.404 0.586 RESID 59 (L): -2.652 -0.181 0.837 0.127 0.404 -0.376 RESID 60 (K): 1.017 0.085 0.561 -0.122 0.516 -0.554 RESID 61 (E): -2.851 -0.057 0.290 -0.729 -0.098 -0.394 RESID 62 (Y): 1.371 0.124 -0.041 -0.796 1.323 0.346 RESID 63 (T): -5.014 0.189 1.021 -0.231 0.508 0.070 RESID 64 (N): 1.786 0.259 0.351 -1.090 0.953 -0.347 RESID 65 (P): ----- -0.010 ----- 0.205 0.348 ----- RESID 66 (E): -1.638 0.071 1.309 -0.547 0.147 -0.556 RESID 67 (Q): 2.375 0.227 0.385 -0.180 0.804 -0.512 RESID 68 (I): 1.363 -0.415 0.012 1.484 1.410 -0.331 RESID 69 (K): -2.463 -0.117 1.084 0.401 0.419 -0.300 RESID 70 (Q): -1.492 -0.206 1.019 -0.116 0.580 -0.551 RESID 71 (W): -1.105 -0.269 -0.008 1.689 -0.990 -0.118 RESID 72 (R): 3.451 -0.161 -0.089 0.734 0.068 0.404 RESID 73 (K): -1.172 -0.124 0.731 0.240 -0.406 -0.338 RESID 74 (N): -3.794 -0.281 -0.075 -0.344 -0.120 -0.113 RESID 75 (L): -2.213 -0.165 1.261 -0.435 -0.792 0.142 RESID 76 (W): -1.039 0.280 1.718 0.875 -0.464 0.478 RESID 77 (I): 2.545 0.149 3.364 0.479 -0.664 -0.029 RESID 78 (F): 2.756 -0.199 0.141 0.895 -0.418 0.403 RESID 79 (V): -0.967 -0.102 0.768 0.286 0.181 -0.054 RESID 80 (S): -0.765 -0.124 -0.083 0.084 -0.148 -0.124 RESID 81 (K): 1.452 0.014 0.283 -1.120 -1.895 -0.103 RESID 82 (F): 0.239 0.096 -1.740 -2.201 -0.438 0.617 RESID 83 (T): -1.810 0.559 -0.863 -1.959 0.589 -0.133 RESID 84 (E): -2.616 0.218 0.875 -1.263 -0.039 -0.312 RESID 85 (F): -1.661 0.430 0.768 -2.312 2.096 0.494 RESID 86 (D): -6.334 0.159 -0.448 -1.587 -0.291 -0.077 RESID 87 (A): -5.542 -0.021 0.847 0.379 1.123 0.424 RESID 88 (R): -0.035 0.046 1.281 -0.395 -0.311 0.115 RESID 89 (K): 1.409 -0.201 0.527 -0.317 0.230 0.362 RESID 90 (L): -1.789 -0.081 -0.321 -0.127 0.664 -0.474 RESID 91 (H): -0.400 0.475 0.973 -2.361 -0.133 -0.151 RESID 92 (K): -1.274 -0.501 1.402 0.377 0.202 -0.009 RESID 93 (L): -0.453 0.179 2.099 -0.222 0.701 0.256 RESID 94 (Y): 2.396 0.134 -0.663 -0.794 0.212 -0.274 RESID 95 (K): -0.659 -0.317 1.550 0.527 -0.731 0.208 RESID 96 (H): -0.469 0.027 0.793 -0.435 0.166 -0.271 RESID 97 (A): 1.059 0.031 1.800 -0.142 -0.607 0.193 RESID 98 (I): -8.099 0.612 1.308 -1.281 -0.246 -0.393 RESID 99 (K): 4.995 0.101 0.596 0.050 0.135 -0.485 RESID 100 (K): 0.043 0.010 1.210 -1.087 -0.933 0.029 RESID 101 (R): 2.989 -0.183 2.115 1.851 -0.967 0.242 RESID 102 (Q): 2.431 0.259 2.937 -0.299 2.792 -0.058 RESID 103 (E): 6.528 0.245 2.531 -0.240 1.797 -0.679 RESID 104 (S): 0.379 -0.114 1.489 0.082 -0.941 0.015 RESID 105 (Q): 2.689 0.444 1.799 -0.498 1.299 -0.476 RESID 106 (Q): -2.111 -0.053 0.676 -0.593 -0.568 -0.303 RESID 107 (N): 5.238 0.097 0.413 -0.186 0.281 0.199 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 102 Average Difference: 0.044 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 109 Average Difference: 0.011 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 103 Average Difference: -1.023 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 106 Average Difference: -0.061 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 103 Average Difference: -0.071 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 102 Average Difference: 0.033 +/- 0.385 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.907 -0.462 RESID 2 (P): C 178.089 178.089 176.338 1.751 RESID 2 (P): CA 63.306 63.306 62.508 0.798 RESID 2 (P): CB 32.468 32.468 33.809 -1.341 RESID 3 (L): N 122.239 122.239 119.612 2.627 RESID 3 (L): HA 4.297 4.297 4.405 -0.108 RESID 3 (L): C 178.876 178.876 177.544 1.332 RESID 3 (L): CA 55.529 55.529 54.704 0.825 RESID 3 (L): CB 42.150 42.150 42.165 -0.015 RESID 3 (L): H 8.522 8.522 8.389 0.133 RESID 4 (G): N 109.572 109.572 107.302 2.270 RESID 4 (G): C 174.630 174.630 173.218 1.412 RESID 4 (G): CA 45.333 45.333 44.099 1.234 RESID 4 (G): H 8.349 8.349 7.665 0.684 RESID 5 (S): N 115.481 115.481 117.488 -2.007 RESID 5 (S): HA 4.513 4.513 4.435 0.078 RESID 5 (S): C 174.667 174.667 174.165 0.502 RESID 5 (S): CA 57.801 57.801 58.450 -0.649 RESID 5 (S): CB 64.536 64.536 63.415 1.121 RESID 5 (S): H 8.119 8.119 8.092 0.027 RESID 6 (L): N 121.895 121.895 122.887 -0.992 RESID 6 (L): HA 4.654 4.654 4.114 0.540 RESID 6 (L): C 177.932 177.932 176.003 1.929 RESID 6 (L): CA 53.922 53.922 55.737 -1.815 RESID 6 (L): CB 44.606 44.606 42.353 2.253 RESID 6 (L): H 8.319 8.319 8.449 -0.130 RESID 7 (D): N 121.978 121.978 119.289 2.689 RESID 7 (D): HA 4.606 4.606 4.657 -0.051 RESID 7 (D): C 176.477 176.477 177.731 -1.254 RESID 7 (D): CA 53.218 53.218 54.938 -1.720 RESID 7 (D): CB 40.958 40.958 41.922 -0.964 RESID 7 (D): H 8.318 8.318 8.385 -0.067 RESID 8 (Q): N 119.885 119.885 123.265 -3.380 RESID 8 (Q): HA 4.086 4.086 4.021 0.065 RESID 8 (Q): C 179.710 179.710 177.893 1.817 RESID 8 (Q): CA 59.825 59.825 59.515 0.310 RESID 8 (Q): CB 28.484 28.484 28.505 -0.021 RESID 8 (Q): H 8.746 8.746 8.744 0.002 RESID 9 (K): N 120.863 120.863 120.303 0.560 RESID 9 (K): HA 4.197 4.197 4.210 -0.013 RESID 9 (K): C 180.333 180.333 178.843 1.490 RESID 9 (K): CA 59.374 59.374 59.987 -0.613 RESID 9 (K): CB 31.957 31.957 31.745 0.212 RESID 9 (K): H 8.454 8.454 8.664 -0.210 RESID 10 (T): N 118.654 118.654 117.018 1.636 RESID 10 (T): HA 3.985 3.985 4.248 -0.263 RESID 10 (T): C 177.904 177.904 176.420 1.484 RESID 10 (T): CA 67.618 67.618 66.952 0.666 RESID 10 (T): CB 67.523 67.523 68.382 -0.859 RESID 10 (T): H 8.531 8.531 7.951 0.580 RESID 11 (F): N 123.876 123.876 122.515 1.361 RESID 11 (F): HA 3.994 3.994 4.359 -0.365 RESID 11 (F): C 177.676 177.676 177.287 0.389 RESID 11 (F): CA 63.219 63.219 61.190 2.029 RESID 11 (F): CB 39.346 39.346 39.045 0.301 RESID 11 (F): H 9.296 9.296 8.789 0.507 RESID 12 (S): N 114.219 114.219 115.889 -1.670 RESID 12 (S): HA 4.151 4.151 4.040 0.111 RESID 12 (S): C 177.922 177.922 176.708 1.214 RESID 12 (S): CA 62.899 62.899 62.396 0.503 RESID 12 (S): CB 63.194 63.194 63.014 0.180 RESID 12 (S): H 8.306 8.306 7.977 0.329 RESID 13 (I): N 123.613 123.613 122.012 1.601 RESID 13 (I): HA 3.837 3.837 3.692 0.145 RESID 13 (I): C 179.563 179.563 177.282 2.281 RESID 13 (I): CA 65.100 65.100 65.125 -0.025 RESID 13 (I): CB 38.310 38.310 38.090 0.220 RESID 13 (I): H 7.897 7.897 8.280 -0.383 RESID 14 (C): N 118.125 118.125 118.035 0.090 RESID 14 (C): HA 3.551 3.551 3.648 -0.097 RESID 14 (C): C 176.010 176.010 175.931 0.079 RESID 14 (C): CA 64.572 64.572 62.883 1.689 RESID 14 (C): CB 26.721 26.721 25.495 1.226 RESID 14 (C): H 8.329 8.329 8.081 0.248 RESID 15 (K): N 118.532 118.532 119.226 -0.694 RESID 15 (K): HA 3.149 3.149 3.831 -0.682 RESID 15 (K): C 179.846 179.846 178.122 1.724 RESID 15 (K): CA 59.732 59.732 59.615 0.117 RESID 15 (K): CB 32.092 32.092 31.780 0.312 RESID 15 (K): H 8.025 8.025 7.040 0.985 RESID 16 (E): N 118.138 118.138 117.273 0.865 RESID 16 (E): HA 4.027 4.027 4.075 -0.048 RESID 16 (E): C 180.959 180.959 178.573 2.386 RESID 16 (E): CA 59.142 59.142 57.934 1.208 RESID 16 (E): CB 29.113 29.113 29.643 -0.530 RESID 16 (E): H 7.403 7.403 7.472 -0.069 RESID 17 (R): N 117.969 117.969 118.677 -0.708 RESID 17 (R): HA 4.063 4.063 4.015 0.048 RESID 17 (R): C 179.544 179.544 178.652 0.892 RESID 17 (R): CA 58.155 58.155 57.682 0.472 RESID 17 (R): CB 29.967 29.967 30.203 -0.236 RESID 17 (R): H 8.325 8.325 8.069 0.256 RESID 18 (M): N 113.332 113.332 119.833 -6.501 RESID 18 (M): HA 4.561 4.561 4.322 0.239 RESID 18 (M): C 176.890 176.890 175.386 1.504 RESID 18 (M): CA 53.377 53.377 54.603 -1.226 RESID 18 (M): CB 29.724 29.724 31.767 -2.043 RESID 18 (M): H 7.718 7.718 8.098 -0.380 RESID 19 (R): N 123.288 123.288 120.536 2.752 RESID 19 (R): HA 4.151 4.151 4.179 -0.028 RESID 19 (R): C 176.556 176.556 176.757 -0.201 RESID 19 (R): CA 61.133 61.133 61.111 0.022 RESID 19 (R): CB 28.258 28.258 27.990 0.268 RESID 19 (R): H 7.152 7.152 7.773 -0.621 RESID 20 (P): HA 4.343 4.343 4.227 0.116 RESID 20 (P): CA 65.997 65.997 65.070 0.927 RESID 20 (P): CB 31.840 31.840 31.014 0.826 RESID 21 (V): N 105.802 105.802 110.835 -5.033 RESID 21 (V): HA 4.821 4.821 4.308 0.513 RESID 21 (V): C 176.261 176.261 176.159 0.102 RESID 21 (V): CA 59.103 59.103 60.212 -1.109 RESID 21 (V): CB 30.856 30.856 30.460 0.396 RESID 21 (V): H 7.352 7.352 7.953 -0.601 RESID 22 (K): N 122.802 122.802 122.450 0.352 RESID 22 (K): HA 3.764 3.764 3.821 -0.057 RESID 22 (K): C 178.758 178.758 178.065 0.693 RESID 22 (K): CA 60.332 60.332 60.296 0.036 RESID 22 (K): CB 32.214 32.214 32.245 -0.031 RESID 22 (K): H 7.640 7.640 7.396 0.244 RESID 23 (A): N 120.067 120.067 121.039 -0.972 RESID 23 (A): HA 4.075 4.075 4.039 0.036 RESID 23 (A): C 180.998 180.998 179.176 1.822 RESID 23 (A): CA 55.159 55.159 55.005 0.153 RESID 23 (A): CB 17.914 17.914 17.919 -0.005 RESID 23 (A): H 8.571 8.571 8.396 0.175 RESID 24 (A): N 121.068 121.068 120.927 0.141 RESID 24 (A): HA 4.162 4.162 4.008 0.154 RESID 24 (A): C 180.271 180.271 179.382 0.889 RESID 24 (A): CA 54.756 54.756 54.399 0.357 RESID 24 (A): CB 18.193 18.193 18.314 -0.121 RESID 24 (A): H 7.320 7.320 7.852 -0.532 RESID 25 (L): N 117.214 117.214 119.507 -2.293 RESID 25 (L): HA 3.711 3.711 3.936 -0.225 RESID 25 (L): C 179.524 179.524 178.894 0.630 RESID 25 (L): CA 57.951 57.951 57.962 -0.011 RESID 25 (L): CB 40.630 40.630 41.755 -1.125 RESID 25 (L): H 7.698 7.698 8.319 -0.621 RESID 26 (K): N 116.336 116.336 119.004 -2.668 RESID 26 (K): HA 4.163 4.163 3.991 0.172 RESID 26 (K): C 179.308 179.308 178.659 0.649 RESID 26 (K): CA 58.414 58.414 58.832 -0.418 RESID 26 (K): CB 32.166 32.166 32.154 0.012 RESID 26 (K): H 7.675 7.675 7.878 -0.203 RESID 27 (Q): N 116.118 116.118 117.347 -1.229 RESID 27 (Q): HA 4.275 4.275 4.176 0.099 RESID 27 (Q): C 178.679 178.679 178.367 0.312 RESID 27 (Q): CA 56.807 56.807 58.430 -1.623 RESID 27 (Q): CB 30.020 30.020 28.330 1.690 RESID 27 (Q): H 7.520 7.520 8.339 -0.819 RESID 28 (L): N 121.335 121.335 117.687 3.648 RESID 28 (L): HA 4.153 4.153 4.209 -0.056 RESID 28 (L): C 178.168 178.168 178.534 -0.366 RESID 28 (L): CA 58.042 58.042 57.581 0.461 RESID 28 (L): CB 41.911 41.911 42.247 -0.336 RESID 28 (L): H 7.506 7.506 7.542 -0.036 RESID 29 (D): N 117.486 117.486 118.500 -1.014 RESID 29 (D): HA 4.914 4.914 4.585 0.329 RESID 29 (D): C 176.772 176.772 176.964 -0.192 RESID 29 (D): CA 54.126 54.126 56.023 -1.897 RESID 29 (D): CB 42.715 42.715 41.711 1.004 RESID 29 (D): H 8.120 8.120 7.776 0.344 RESID 30 (R): N 119.107 119.107 120.228 -1.121 RESID 30 (R): HA 4.761 4.761 4.843 -0.082 RESID 30 (R): C 173.824 173.824 174.124 -0.300 RESID 30 (R): CA 53.231 53.231 53.319 -0.088 RESID 30 (R): CB 31.311 31.311 31.925 -0.614 RESID 30 (R): H 7.701 7.701 8.503 -0.802 RESID 31 (P): HA 4.266 4.266 4.851 -0.585 RESID 31 (P): CA 62.945 62.945 62.424 0.521 RESID 31 (P): CB 32.014 32.014 32.618 -0.604 RESID 32 (E): N 122.391 122.391 119.236 3.155 RESID 32 (E): HA 4.188 4.188 4.557 -0.369 RESID 32 (E): C 177.401 177.401 175.296 2.105 RESID 32 (E): CA 56.389 56.389 55.661 0.728 RESID 32 (E): CB 30.188 30.188 31.633 -1.445 RESID 32 (E): H 8.454 8.454 8.715 -0.261 RESID 33 (K): N 123.127 123.127 117.309 5.818 RESID 33 (K): HA 4.176 4.176 4.476 -0.300 RESID 33 (K): C 178.482 178.482 175.909 2.573 RESID 33 (K): CA 57.127 57.127 56.355 0.772 RESID 33 (K): CB 32.640 32.640 33.132 -0.492 RESID 33 (K): H 8.338 8.338 8.456 -0.118 RESID 34 (G): N 109.507 109.507 109.006 0.501 RESID 34 (G): C 175.475 175.475 174.005 1.470 RESID 34 (G): CA 45.318 45.318 44.941 0.377 RESID 34 (G): H 8.643 8.643 8.087 0.556 RESID 35 (L): N 120.392 120.392 119.663 0.729 RESID 35 (L): HA 4.515 4.515 4.827 -0.312 RESID 35 (L): C 178.797 178.797 177.210 1.587 RESID 35 (L): CA 54.449 54.449 53.461 0.988 RESID 35 (L): CB 43.116 43.116 43.507 -0.391 RESID 35 (L): H 7.480 7.480 7.605 -0.125 RESID 36 (S): N 118.629 118.629 115.438 3.191 RESID 36 (S): HA 4.471 4.471 4.501 -0.030 RESID 36 (S): C 175.632 175.632 175.561 0.071 RESID 36 (S): CA 57.814 57.814 57.697 0.117 RESID 36 (S): CB 64.678 64.678 63.867 0.811 RESID 36 (S): H 8.838 8.838 8.209 0.629 RESID 37 (E): N 122.722 122.722 122.317 0.405 RESID 37 (E): HA 4.014 4.014 4.073 -0.059 RESID 37 (E): C 179.976 179.976 178.722 1.254 RESID 37 (E): CA 60.578 60.578 59.812 0.766 RESID 37 (E): CB 29.349 29.349 29.707 -0.358 RESID 37 (E): H 9.018 9.018 8.997 0.021 RESID 38 (R): N 118.418 118.418 118.670 -0.252 RESID 38 (R): HA 4.113 4.113 4.308 -0.195 RESID 38 (R): C 180.212 180.212 178.549 1.663 RESID 38 (R): CA 59.448 59.448 59.142 0.306 RESID 38 (R): CB 29.807 29.807 30.252 -0.445 RESID 38 (R): H 8.509 8.509 7.919 0.590 RESID 39 (E): N 119.730 119.730 119.950 -0.220 RESID 39 (E): HA 4.090 4.090 3.973 0.117 RESID 39 (E): C 180.529 180.529 179.187 1.342 RESID 39 (E): CA 58.893 58.893 60.043 -1.150 RESID 39 (E): CB 30.557 30.557 28.945 1.612 RESID 39 (E): H 7.761 7.761 8.680 -0.919 RESID 40 (Q): N 121.665 121.665 118.719 2.946 RESID 40 (Q): HA 4.044 4.044 4.184 -0.140 RESID 40 (Q): C 179.760 179.760 178.732 1.028 RESID 40 (Q): CA 59.370 59.370 58.504 0.866 RESID 40 (Q): CB 28.488 28.488 28.571 -0.083 RESID 40 (Q): H 8.871 8.871 7.772 1.099 RESID 41 (L): N 121.002 121.002 120.328 0.674 RESID 41 (L): HA 4.227 4.227 4.068 0.159 RESID 41 (L): C 180.841 180.841 179.548 1.293 RESID 41 (L): CA 58.290 58.290 57.968 0.323 RESID 41 (L): CB 41.601 41.601 41.252 0.349 RESID 41 (L): H 8.140 8.140 8.234 -0.094 RESID 42 (E): N 119.818 119.818 118.456 1.362 RESID 42 (E): HA 4.234 4.234 4.112 0.122 RESID 42 (E): C 179.603 179.603 178.658 0.945 RESID 42 (E): CA 58.910 58.910 58.961 -0.051 RESID 42 (E): CB 28.967 28.967 29.575 -0.608 RESID 42 (E): H 7.894 7.894 8.363 -0.469 RESID 43 (H): N 119.964 119.964 119.168 0.796 RESID 43 (H): HA 4.421 4.421 4.239 0.182 RESID 43 (H): C 179.140 179.140 177.522 1.618 RESID 43 (H): CA 59.813 59.813 59.369 0.444 RESID 43 (H): CB 29.444 29.444 30.109 -0.665 RESID 43 (H): H 8.437 8.437 8.555 -0.118 RESID 44 (T): N 117.768 117.768 114.905 2.863 RESID 44 (T): HA 3.884 3.884 3.872 0.012 RESID 44 (T): C 179.008 179.008 176.344 2.664 RESID 44 (T): CA 67.603 67.603 68.116 -0.513 RESID 44 (T): CB 68.981 68.981 68.405 0.576 RESID 44 (T): H 8.589 8.589 8.477 0.112 RESID 45 (R): N 121.750 121.750 121.345 0.405 RESID 45 (R): HA 3.879 3.879 4.190 -0.311 RESID 45 (R): C 178.817 178.817 178.535 0.282 RESID 45 (R): CA 60.859 60.859 59.011 1.847 RESID 45 (R): CB 30.716 30.716 28.950 1.766 RESID 45 (R): H 8.255 8.255 7.582 0.673 RESID 46 (Q): N 116.576 116.576 120.350 -3.774 RESID 46 (Q): HA 4.024 4.024 4.132 -0.108 RESID 46 (Q): C 181.018 181.018 178.633 2.385 RESID 46 (Q): CA 59.575 59.575 58.986 0.589 RESID 46 (Q): CB 27.755 27.755 28.123 -0.369 RESID 46 (Q): H 8.328 8.328 8.658 -0.330 RESID 47 (C): N 118.569 118.569 118.531 0.038 RESID 47 (C): HA 4.083 4.083 4.044 0.039 RESID 47 (C): C 177.244 177.244 176.921 0.323 RESID 47 (C): CA 64.104 64.104 64.961 -0.857 RESID 47 (C): CB 27.063 27.063 27.504 -0.441 RESID 47 (C): H 8.029 8.029 8.565 -0.536 RESID 48 (L): N 119.873 119.873 122.030 -2.157 RESID 48 (L): HA 4.069 4.069 4.020 0.049 RESID 48 (L): C 179.839 179.839 178.496 1.343 RESID 48 (L): CA 58.313 58.313 58.492 -0.180 RESID 48 (L): CB 42.225 42.225 41.984 0.241 RESID 48 (L): H 8.539 8.539 8.497 0.042 RESID 49 (I): N 119.523 119.523 115.524 3.999 RESID 49 (I): HA 3.970 3.970 4.048 -0.078 RESID 49 (I): C 178.188 178.188 177.853 0.335 RESID 49 (I): CA 66.211 66.211 65.330 0.881 RESID 49 (I): CB 37.995 37.995 37.434 0.561 RESID 49 (I): H 8.516 8.516 8.524 -0.008 RESID 50 (K): N 118.622 118.622 120.400 -1.778 RESID 50 (K): HA 4.193 4.193 4.192 0.001 RESID 50 (K): C 181.391 181.391 179.154 2.237 RESID 50 (K): CA 59.547 59.547 58.926 0.621 RESID 50 (K): CB 32.590 32.590 32.106 0.484 RESID 50 (K): H 7.522 7.522 7.755 -0.233 RESID 51 (I): N 119.288 119.288 119.989 -0.701 RESID 51 (I): HA 3.449 3.449 3.591 -0.142 RESID 51 (I): C 178.384 178.384 177.718 0.666 RESID 51 (I): CA 65.767 65.767 65.627 0.140 RESID 51 (I): CB 38.980 38.980 37.704 1.276 RESID 51 (I): H 8.107 8.107 8.289 -0.182 RESID 52 (G): N 108.211 108.211 106.415 1.796 RESID 52 (G): C 178.168 178.168 175.427 2.741 RESID 52 (G): CA 47.064 47.064 46.634 0.430 RESID 52 (G): H 9.224 9.224 8.105 1.119 RESID 53 (D): N 124.013 124.013 122.751 1.262 RESID 53 (D): HA 4.534 4.534 4.518 0.016 RESID 53 (D): C 179.976 179.976 177.852 2.124 RESID 53 (D): CA 57.628 57.628 56.664 0.964 RESID 53 (D): CB 39.282 39.282 41.039 -1.757 RESID 53 (D): H 9.091 9.091 8.553 0.538 RESID 54 (H): N 121.598 121.598 118.376 3.222 RESID 54 (H): HA 4.406 4.406 4.370 0.036 RESID 54 (H): C 178.982 178.982 178.107 0.875 RESID 54 (H): CA 60.460 60.460 59.600 0.860 RESID 54 (H): CB 31.567 31.567 29.936 1.631 RESID 54 (H): H 7.664 7.664 7.927 -0.263 RESID 55 (I): N 121.892 121.892 120.411 1.481 RESID 55 (I): HA 3.184 3.184 3.707 -0.523 RESID 55 (I): C 178.188 178.188 177.386 0.802 RESID 55 (I): CA 67.677 67.677 65.212 2.465 RESID 55 (I): CB 37.244 37.244 37.367 -0.123 RESID 55 (I): H 8.255 8.255 8.445 -0.190 RESID 56 (T): N 115.458 115.458 117.016 -1.558 RESID 56 (T): HA 3.759 3.759 3.895 -0.136 RESID 56 (T): C 180.195 180.195 176.427 3.768 RESID 56 (T): CA 67.551 67.551 67.467 0.084 RESID 56 (T): CB 68.756 68.756 68.429 0.327 RESID 56 (T): H 8.047 8.047 7.852 0.195 RESID 57 (E): N 121.544 121.544 120.995 0.549 RESID 57 (E): HA 3.954 3.954 4.064 -0.110 RESID 57 (E): C 180.979 180.979 178.744 2.235 RESID 57 (E): CA 59.379 59.379 59.193 0.186 RESID 57 (E): CB 28.740 28.740 28.924 -0.184 RESID 57 (E): H 7.591 7.591 8.184 -0.593 RESID 58 (C): N 118.970 118.970 118.748 0.222 RESID 58 (C): HA 3.940 3.940 3.990 -0.050 RESID 58 (C): C 178.089 178.089 177.248 0.841 RESID 58 (C): CA 63.222 63.222 62.822 0.400 RESID 58 (C): CB 26.562 26.562 26.692 -0.130 RESID 58 (C): H 8.206 8.206 7.449 0.757 RESID 59 (L): N 116.873 116.873 120.929 -4.056 RESID 59 (L): HA 4.251 4.251 4.060 0.191 RESID 59 (L): C 179.033 179.033 178.880 0.153 RESID 59 (L): CA 56.039 56.039 57.859 -1.820 RESID 59 (L): CB 41.037 41.037 41.889 -0.852 RESID 59 (L): H 7.726 7.726 8.536 -0.810 RESID 60 (K): N 117.911 117.911 116.993 0.918 RESID 60 (K): HA 4.131 4.131 4.063 0.068 RESID 60 (K): C 177.912 177.912 177.343 0.569 RESID 60 (K): CA 58.537 58.537 58.775 -0.238 RESID 60 (K): CB 32.390 32.390 31.898 0.492 RESID 60 (K): H 7.298 7.298 7.916 -0.618 RESID 61 (E): N 115.507 115.507 117.833 -2.326 RESID 61 (E): HA 3.889 3.889 4.003 -0.114 RESID 61 (E): C 176.576 176.576 176.964 -0.388 RESID 61 (E): CA 57.051 57.051 57.796 -0.745 RESID 61 (E): CB 29.734 29.734 29.937 -0.203 RESID 61 (E): H 7.084 7.084 7.276 -0.192 RESID 62 (Y): N 118.581 118.581 119.212 -0.631 RESID 62 (Y): HA 4.706 4.706 4.470 0.236 RESID 62 (Y): C 175.935 175.935 176.717 -0.782 RESID 62 (Y): CA 57.147 57.147 58.294 -1.147 RESID 62 (Y): CB 40.385 40.385 38.465 1.920 RESID 62 (Y): H 7.387 7.387 7.301 0.086 RESID 63 (T): N 109.064 109.064 113.710 -4.646 RESID 63 (T): HA 4.507 4.507 4.220 0.287 RESID 63 (T): C 175.888 175.888 174.798 1.090 RESID 63 (T): CA 61.684 61.684 62.510 -0.826 RESID 63 (T): CB 70.092 70.092 69.526 0.566 RESID 63 (T): H 8.471 8.471 8.325 0.146 RESID 64 (N): N 123.204 123.204 120.898 2.306 RESID 64 (N): HA 5.171 5.171 5.033 0.138 RESID 64 (N): C 175.495 175.495 175.246 0.249 RESID 64 (N): CA 51.137 51.137 50.970 0.167 RESID 64 (N): CB 39.680 39.680 38.518 1.162 RESID 64 (N): H 7.993 7.993 8.078 -0.085 RESID 65 (P): HA 4.270 4.270 4.317 -0.047 RESID 65 (P): CA 65.692 65.692 65.498 0.194 RESID 65 (P): CB 32.399 32.399 32.156 0.243 RESID 66 (E): N 118.060 118.060 119.318 -1.258 RESID 66 (E): HA 4.132 4.132 4.104 0.028 RESID 66 (E): C 180.409 180.409 179.069 1.340 RESID 66 (E): CA 59.374 59.374 59.847 -0.473 RESID 66 (E): CB 28.803 28.803 28.995 -0.192 RESID 66 (E): H 8.297 8.297 8.809 -0.512 RESID 67 (Q): N 120.531 120.531 118.815 1.716 RESID 67 (Q): HA 4.167 4.167 3.986 0.181 RESID 67 (Q): C 179.072 179.072 178.574 0.498 RESID 67 (Q): CA 58.828 58.828 59.013 -0.185 RESID 67 (Q): CB 29.243 29.243 28.414 0.829 RESID 67 (Q): H 7.738 7.738 8.162 -0.424 RESID 68 (I): N 119.632 119.632 117.929 1.703 RESID 68 (I): HA 3.548 3.548 3.927 -0.379 RESID 68 (I): C 178.109 178.109 177.718 0.391 RESID 68 (I): CA 66.597 66.597 65.282 1.315 RESID 68 (I): CB 38.939 38.939 37.589 1.350 RESID 68 (I): H 7.956 7.956 8.303 -0.347 RESID 69 (K): N 117.236 117.236 119.725 -2.489 RESID 69 (K): HA 3.929 3.929 4.012 -0.083 RESID 69 (K): C 180.271 180.271 178.975 1.296 RESID 69 (K): CA 59.921 59.921 59.220 0.701 RESID 69 (K): CB 32.607 32.607 31.826 0.781 RESID 69 (K): H 7.665 7.665 8.005 -0.340 RESID 70 (Q): N 118.748 118.748 120.655 -1.907 RESID 70 (Q): HA 3.855 3.855 4.012 -0.157 RESID 70 (Q): C 179.131 179.131 177.957 1.174 RESID 70 (Q): CA 58.252 58.252 59.005 -0.753 RESID 70 (Q): CB 28.677 28.677 28.694 -0.017 RESID 70 (Q): H 7.787 7.787 8.035 -0.248 RESID 71 (W): N 118.896 118.896 120.410 -1.514 RESID 71 (W): HA 4.043 4.043 4.279 -0.236 RESID 71 (W): C 178.679 178.679 178.694 -0.015 RESID 71 (W): CA 61.949 61.949 59.873 2.076 RESID 71 (W): CB 28.244 28.244 29.395 -1.151 RESID 71 (W): H 8.374 8.374 8.464 -0.090 RESID 72 (R): N 122.698 122.698 119.030 3.668 RESID 72 (R): HA 3.819 3.819 3.964 -0.145 RESID 72 (R): C 178.561 178.561 178.557 0.004 RESID 72 (R): CA 61.032 61.032 60.026 1.006 RESID 72 (R): CB 30.269 30.269 30.172 0.097 RESID 72 (R): H 8.808 8.808 8.716 0.092 RESID 73 (K): N 116.946 116.946 118.492 -1.546 RESID 73 (K): HA 4.180 4.180 4.346 -0.166 RESID 73 (K): C 179.622 179.622 178.904 0.718 RESID 73 (K): CA 59.535 59.535 59.228 0.307 RESID 73 (K): CB 31.715 31.715 32.301 -0.586 RESID 73 (K): H 7.380 7.380 7.781 -0.401 RESID 74 (N): N 116.434 116.434 119.875 -3.441 RESID 74 (N): HA 4.277 4.277 4.546 -0.269 RESID 74 (N): C 178.148 178.148 178.153 -0.005 RESID 74 (N): CA 55.863 55.863 56.393 -0.530 RESID 74 (N): CB 38.034 38.034 38.428 -0.394 RESID 74 (N): H 8.309 8.309 8.449 -0.140 RESID 75 (L): N 118.967 118.967 121.198 -2.231 RESID 75 (L): HA 4.125 4.125 4.172 -0.047 RESID 75 (L): C 180.251 180.251 178.766 1.485 RESID 75 (L): CA 58.827 58.827 58.472 0.355 RESID 75 (L): CB 40.984 40.984 41.753 -0.769 RESID 75 (L): H 8.635 8.635 8.536 0.099 RESID 76 (W): N 118.544 118.544 119.437 -0.893 RESID 76 (W): HA 4.579 4.579 4.297 0.282 RESID 76 (W): C 180.900 180.900 179.373 1.527 RESID 76 (W): CA 61.416 61.416 60.555 0.861 RESID 76 (W): CB 29.098 29.098 29.433 -0.335 RESID 76 (W): H 8.006 8.006 7.418 0.588 RESID 77 (I): N 121.982 121.982 120.050 1.932 RESID 77 (I): HA 3.831 3.831 3.780 0.051 RESID 77 (I): C 181.254 181.254 178.143 3.111 RESID 77 (I): CA 66.041 66.041 65.264 0.777 RESID 77 (I): CB 37.350 37.350 38.124 -0.775 RESID 77 (I): H 8.893 8.893 8.741 0.152 RESID 78 (F): N 123.458 123.458 121.411 2.047 RESID 78 (F): HA 4.044 4.044 4.326 -0.282 RESID 78 (F): C 177.618 177.618 178.201 -0.583 RESID 78 (F): CA 63.080 63.080 61.487 1.593 RESID 78 (F): CB 38.710 38.710 39.094 -0.384 RESID 78 (F): H 8.753 8.753 8.234 0.519 RESID 79 (V): N 117.726 117.726 119.847 -2.121 RESID 79 (V): HA 3.479 3.479 3.535 -0.056 RESID 79 (V): C 178.876 178.876 178.182 0.694 RESID 79 (V): CA 66.813 66.813 66.629 0.184 RESID 79 (V): CB 31.572 31.572 31.456 0.116 RESID 79 (V): H 8.232 8.232 8.578 -0.346 RESID 80 (S): N 114.568 114.568 115.904 -1.336 RESID 80 (S): HA 4.339 4.339 4.430 -0.091 RESID 80 (S): C 176.261 176.261 176.487 -0.226 RESID 80 (S): CA 61.337 61.337 61.718 -0.381 RESID 80 (S): CB 62.712 62.712 62.897 -0.185 RESID 80 (S): H 8.353 8.353 8.515 -0.162 RESID 81 (K): N 121.180 121.180 121.725 -0.545 RESID 81 (K): HA 4.198 4.198 4.041 0.157 RESID 81 (K): C 178.305 178.305 178.257 0.048 RESID 81 (K): CA 57.104 57.104 57.964 -0.860 RESID 81 (K): CB 30.659 30.659 32.139 -1.480 RESID 81 (K): H 7.481 7.481 7.465 0.016 RESID 82 (F): N 117.950 117.950 118.337 -0.387 RESID 82 (F): HA 4.397 4.397 4.455 -0.058 RESID 82 (F): C 174.787 174.787 174.845 -0.058 RESID 82 (F): CA 58.398 58.398 58.359 0.039 RESID 82 (F): CB 38.937 38.937 37.969 0.968 RESID 82 (F): H 8.256 8.256 7.732 0.524 RESID 83 (T): N 109.995 109.995 111.207 -1.212 RESID 83 (T): HA 4.988 4.988 4.386 0.602 RESID 83 (T): C 174.138 174.138 173.700 0.438 RESID 83 (T): CA 59.609 59.609 60.096 -0.487 RESID 83 (T): CB 71.080 71.080 70.500 0.580 RESID 83 (T): H 7.665 7.665 7.206 0.459 RESID 84 (E): N 119.416 119.416 120.488 -1.072 RESID 84 (E): HA 4.395 4.395 4.139 0.256 RESID 84 (E): C 177.912 177.912 176.468 1.444 RESID 84 (E): CA 56.496 56.496 57.663 -1.167 RESID 84 (E): CB 29.522 29.522 29.417 0.105 RESID 84 (E): H 8.409 8.409 8.498 -0.089 RESID 85 (F): N 120.265 120.265 119.467 0.798 RESID 85 (F): HA 4.891 4.891 4.704 0.187 RESID 85 (F): C 175.809 175.809 174.951 0.858 RESID 85 (F): CA 56.109 56.109 55.229 0.880 RESID 85 (F): CB 41.188 41.188 38.723 2.465 RESID 85 (F): H 8.210 8.210 7.475 0.735 RESID 86 (D): N 118.128 118.128 124.488 -6.360 RESID 86 (D): HA 4.736 4.736 4.473 0.263 RESID 86 (D): C 176.986 176.986 177.066 -0.080 RESID 86 (D): CA 53.183 53.183 54.667 -1.484 RESID 86 (D): CB 42.533 42.533 43.067 -0.534 RESID 86 (D): H 8.119 8.119 8.380 -0.261 RESID 87 (A): N 121.912 121.912 127.511 -5.599 RESID 87 (A): HA 3.989 3.989 3.939 0.050 RESID 87 (A): C 180.378 180.378 179.191 1.187 RESID 87 (A): CA 56.075 56.075 55.312 0.763 RESID 87 (A): CB 20.207 20.207 18.795 1.412 RESID 87 (A): H 8.757 8.757 8.530 0.227 RESID 88 (R): N 117.072 117.072 118.768 -1.696 RESID 88 (R): HA 3.956 3.956 3.906 0.050 RESID 88 (R): C 179.975 179.975 178.255 1.720 RESID 88 (R): CA 59.252 59.252 59.529 -0.277 RESID 88 (R): CB 29.613 29.613 30.083 -0.470 RESID 88 (R): H 8.147 8.147 8.663 -0.516 RESID 89 (K): N 121.809 121.809 118.859 2.950 RESID 89 (K): HA 3.909 3.909 4.029 -0.120 RESID 89 (K): C 179.505 179.505 178.779 0.726 RESID 89 (K): CA 58.986 58.986 58.784 0.202 RESID 89 (K): CB 32.334 32.334 31.748 0.586 RESID 89 (K): H 8.022 8.022 7.679 0.343 RESID 90 (L): N 118.429 118.429 120.992 -2.563 RESID 90 (L): HA 3.744 3.744 3.787 -0.043 RESID 90 (L): C 178.069 178.069 177.795 0.274 RESID 90 (L): CA 58.043 58.043 58.081 -0.039 RESID 90 (L): CB 42.462 42.462 41.856 0.606 RESID 90 (L): H 8.139 8.139 8.559 -0.420 RESID 91 (H): N 117.214 117.214 117.396 -0.182 RESID 91 (H): HA 3.979 3.979 3.433 0.546 RESID 91 (H): C 178.069 178.069 177.225 0.844 RESID 91 (H): CA 58.178 58.178 59.684 -1.506 RESID 91 (H): CB 29.428 29.428 29.113 0.315 RESID 91 (H): H 7.379 7.379 7.260 0.119 RESID 92 (K): N 118.466 118.466 119.197 -0.731 RESID 92 (K): HA 3.635 3.635 3.747 -0.112 RESID 92 (K): C 180.310 180.310 178.781 1.529 RESID 92 (K): CA 59.924 59.924 59.541 0.383 RESID 92 (K): CB 32.365 32.365 32.337 0.028 RESID 92 (K): H 7.599 7.599 7.330 0.269 RESID 93 (L): N 120.752 120.752 120.571 0.181 RESID 93 (L): HA 3.983 3.983 3.872 0.111 RESID 93 (L): C 181.269 181.269 178.291 2.978 RESID 93 (L): CA 58.000 58.000 57.834 0.166 RESID 93 (L): CB 42.339 42.339 41.762 0.577 RESID 93 (L): H 8.351 8.351 8.163 0.188 RESID 94 (Y): N 122.311 122.311 119.996 2.315 RESID 94 (Y): HA 4.136 4.136 3.987 0.149 RESID 94 (Y): C 176.789 176.789 177.291 -0.502 RESID 94 (Y): CA 61.300 61.300 61.708 -0.408 RESID 94 (Y): CB 38.578 38.578 38.251 0.327 RESID 94 (Y): H 8.290 8.290 8.760 -0.470 RESID 95 (K): N 117.851 117.851 118.834 -0.983 RESID 95 (K): HA 3.426 3.426 3.501 -0.075 RESID 95 (K): C 180.684 180.684 178.928 1.756 RESID 95 (K): CA 59.379 59.379 59.752 -0.373 RESID 95 (K): CB 31.248 31.248 32.182 -0.934 RESID 95 (K): H 8.180 8.180 7.791 0.389 RESID 96 (H): N 117.611 117.611 117.928 -0.317 RESID 96 (H): HA 4.213 4.213 4.205 0.008 RESID 96 (H): C 178.266 178.266 177.409 0.857 RESID 96 (H): CA 59.274 59.274 58.216 1.058 RESID 96 (H): CB 30.203 30.203 29.185 1.018 RESID 96 (H): H 8.049 8.049 7.970 0.079 RESID 97 (A): N 122.617 122.617 122.090 0.527 RESID 97 (A): HA 4.091 4.091 4.026 0.065 RESID 97 (A): C 181.352 181.352 180.121 1.231 RESID 97 (A): CA 54.645 54.645 55.126 -0.481 RESID 97 (A): CB 17.769 17.769 18.154 -0.385 RESID 97 (A): H 8.104 8.104 8.247 -0.143 RESID 98 (I): N 111.626 111.626 118.721 -7.095 RESID 98 (I): HA 4.109 4.109 3.650 0.459 RESID 98 (I): C 178.561 178.561 177.827 0.734 RESID 98 (I): CA 62.730 62.730 64.058 -1.328 RESID 98 (I): CB 37.646 37.646 37.970 -0.324 RESID 98 (I): H 7.636 7.636 8.105 -0.469 RESID 99 (K): N 124.158 124.158 119.885 4.273 RESID 99 (K): HA 4.045 4.045 4.016 0.029 RESID 99 (K): C 179.111 179.111 179.276 -0.165 RESID 99 (K): CA 59.070 59.070 59.629 -0.559 RESID 99 (K): CB 32.172 32.172 32.133 0.039 RESID 99 (K): H 7.359 7.359 8.109 -0.750 RESID 100 (K): N 118.333 118.333 119.795 -1.462 RESID 100 (K): HA 4.143 4.143 3.978 0.165 RESID 100 (K): C 179.111 179.111 178.449 0.662 RESID 100 (K): CA 57.212 57.212 59.166 -1.954 RESID 100 (K): CB 31.742 31.742 31.983 -0.241 RESID 100 (K): H 7.937 7.937 8.214 -0.277 RESID 101 (R): N 121.125 121.125 118.580 2.545 RESID 101 (R): HA 4.129 4.129 4.285 -0.156 RESID 101 (R): C 178.541 178.541 176.326 2.215 RESID 101 (R): CA 58.166 58.166 56.651 1.515 RESID 101 (R): CB 30.591 30.591 30.603 -0.012 RESID 101 (R): H 7.895 7.895 7.907 -0.012 RESID 102 (Q): N 119.756 119.756 118.377 1.379 RESID 102 (Q): HA 4.207 4.207 4.375 -0.168 RESID 102 (Q): C 178.129 178.129 174.919 3.210 RESID 102 (Q): CA 56.912 56.912 55.662 1.250 RESID 102 (Q): CB 28.921 28.921 30.054 -1.133 RESID 102 (Q): H 8.167 8.167 7.601 0.566 RESID 103 (E): N 120.553 120.553 119.108 1.445 RESID 103 (E): HA 4.200 4.200 4.530 -0.330 RESID 103 (E): C 178.286 178.286 175.606 2.680 RESID 103 (E): CA 57.505 57.505 56.029 1.476 RESID 103 (E): CB 29.924 29.924 29.235 0.689 RESID 103 (E): H 8.189 8.189 8.586 -0.397 RESID 104 (S): N 115.381 115.381 117.678 -2.297 RESID 104 (S): HA 4.431 4.431 4.155 0.276 RESID 104 (S): C 175.750 175.750 174.608 1.142 RESID 104 (S): CA 59.154 59.154 58.352 0.802 RESID 104 (S): CB 63.456 63.456 63.653 -0.196 RESID 104 (S): H 8.099 8.099 8.440 -0.341 RESID 105 (Q): N 121.635 121.635 123.963 -2.328 RESID 105 (Q): HA 4.335 4.335 4.168 0.167 RESID 105 (Q): C 177.008 177.008 175.510 1.498 RESID 105 (Q): CA 56.053 56.053 56.801 -0.748 RESID 105 (Q): CB 29.128 29.128 28.722 0.406 RESID 105 (Q): H 8.170 8.170 8.637 -0.467 RESID 106 (Q): N 120.850 120.850 126.324 -5.474 RESID 106 (Q): HA 4.331 4.331 4.212 0.119 RESID 106 (Q): C 176.713 176.713 176.648 0.065 RESID 106 (Q): CA 55.951 55.951 57.657 -1.706 RESID 106 (Q): CB 29.254 29.254 29.072 0.182 RESID 106 (Q): H 8.281 8.281 8.635 -0.354 RESID 107 (N): N 120.271 120.271 115.589 4.682 RESID 107 (N): HA 4.790 4.790 4.746 0.044 RESID 107 (N): C 175.337 175.337 175.004 0.333 RESID 107 (N): CA 53.353 53.353 53.271 0.082 RESID 107 (N): CB 39.094 39.094 38.731 0.363 RESID 107 (N): H 8.434 8.434 8.570 -0.136 N HA C CA CB H RESID 3 (L): 2.627 -0.108 1.332 0.825 -0.015 0.133 RESID 4 (G): 2.270 ----- 1.412 1.234 ----- 0.684 RESID 5 (S): -2.007 0.078 0.502 -0.649 1.121 0.027 RESID 6 (L): -0.992 0.540 1.929 -1.815 2.253 -0.130 RESID 7 (D): 2.689 -0.051 -1.254 -1.720 -0.964 -0.067 RESID 8 (Q): -3.380 0.065 1.817 0.310 -0.021 0.002 RESID 9 (K): 0.560 -0.013 1.490 -0.613 0.212 -0.210 RESID 10 (T): 1.636 -0.263 1.484 0.666 -0.859 0.580 RESID 11 (F): 1.361 -0.365 0.389 2.029 0.301 0.507 RESID 12 (S): -1.670 0.111 1.214 0.503 0.180 0.329 RESID 13 (I): 1.601 0.145 2.281 -0.025 0.220 -0.383 RESID 14 (C): 0.090 -0.097 0.079 1.689 1.226 0.248 RESID 15 (K): -0.694 -0.682 1.724 0.117 0.312 0.985 RESID 16 (E): 0.865 -0.048 2.386 1.208 -0.530 -0.069 RESID 17 (R): -0.708 0.048 0.892 0.472 -0.236 0.256 RESID 18 (M): -6.501 0.239 1.504 -1.226 -2.043 -0.380 RESID 19 (R): 2.752 -0.028 -0.201 0.022 0.268 -0.621 RESID 20 (P): ----- 0.116 ----- 0.927 0.826 ----- RESID 21 (V): -5.033 0.513 0.102 -1.109 0.396 -0.601 RESID 22 (K): 0.352 -0.057 0.693 0.036 -0.031 0.244 RESID 23 (A): -0.972 0.036 1.822 0.153 -0.005 0.175 RESID 24 (A): 0.141 0.154 0.889 0.357 -0.121 -0.532 RESID 25 (L): -2.293 -0.225 0.630 -0.011 -1.125 -0.621 RESID 26 (K): -2.668 0.172 0.649 -0.418 0.012 -0.203 RESID 27 (Q): -1.229 0.099 0.312 -1.623 1.690 -0.819 RESID 28 (L): 3.648 -0.056 -0.366 0.461 -0.336 -0.036 RESID 29 (D): -1.014 0.329 -0.192 -1.897 1.004 0.344 RESID 30 (R): -1.121 -0.082 -0.300 -0.088 -0.614 -0.802 RESID 31 (P): ----- -0.585 ----- 0.521 -0.604 ----- RESID 32 (E): 3.155 -0.369 2.105 0.728 -1.445 -0.261 RESID 33 (K): 5.818 -0.300 2.573 0.772 -0.492 -0.118 RESID 34 (G): 0.501 ----- 1.470 0.377 ----- 0.556 RESID 35 (L): 0.729 -0.312 1.587 0.988 -0.391 -0.125 RESID 36 (S): 3.191 -0.030 0.071 0.117 0.811 0.629 RESID 37 (E): 0.405 -0.059 1.254 0.766 -0.358 0.021 RESID 38 (R): -0.252 -0.195 1.663 0.306 -0.445 0.590 RESID 39 (E): -0.220 0.117 1.342 -1.150 1.612 -0.919 RESID 40 (Q): 2.946 -0.140 1.028 0.866 -0.083 1.099 RESID 41 (L): 0.674 0.159 1.293 0.323 0.349 -0.094 RESID 42 (E): 1.362 0.122 0.945 -0.051 -0.608 -0.469 RESID 43 (H): 0.796 0.182 1.618 0.444 -0.665 -0.118 RESID 44 (T): 2.863 0.012 2.664 -0.513 0.576 0.112 RESID 45 (R): 0.405 -0.311 0.282 1.847 1.766 0.673 RESID 46 (Q): -3.774 -0.108 2.385 0.589 -0.369 -0.330 RESID 47 (C): 0.038 0.039 0.323 -0.857 -0.441 -0.536 RESID 48 (L): -2.157 0.049 1.343 -0.180 0.241 0.042 RESID 49 (I): 3.999 -0.078 0.335 0.881 0.561 -0.008 RESID 50 (K): -1.778 0.001 2.237 0.621 0.484 -0.233 RESID 51 (I): -0.701 -0.142 0.666 0.140 1.276 -0.182 RESID 52 (G): 1.796 ----- 2.741 0.430 ----- 1.119 RESID 53 (D): 1.262 0.016 2.124 0.964 -1.757 0.538 RESID 54 (H): 3.222 0.036 0.875 0.860 1.631 -0.263 RESID 55 (I): 1.481 -0.523 0.802 2.465 -0.123 -0.190 RESID 56 (T): -1.558 -0.136 3.768 0.084 0.327 0.195 RESID 57 (E): 0.549 -0.110 2.235 0.186 -0.184 -0.593 RESID 58 (C): 0.222 -0.050 0.841 0.400 -0.130 0.757 RESID 59 (L): -4.056 0.191 0.153 -1.820 -0.852 -0.810 RESID 60 (K): 0.918 0.068 0.569 -0.238 0.492 -0.618 RESID 61 (E): -2.326 -0.114 -0.388 -0.745 -0.203 -0.192 RESID 62 (Y): -0.631 0.236 -0.782 -1.147 1.920 0.086 RESID 63 (T): -4.646 0.287 1.090 -0.826 0.566 0.146 RESID 64 (N): 2.306 0.138 0.249 0.167 1.162 -0.085 RESID 65 (P): ----- -0.047 ----- 0.194 0.243 ----- RESID 66 (E): -1.258 0.028 1.340 -0.473 -0.192 -0.512 RESID 67 (Q): 1.716 0.181 0.498 -0.185 0.829 -0.424 RESID 68 (I): 1.703 -0.379 0.391 1.315 1.350 -0.347 RESID 69 (K): -2.489 -0.083 1.296 0.701 0.781 -0.340 RESID 70 (Q): -1.907 -0.157 1.174 -0.753 -0.017 -0.248 RESID 71 (W): -1.514 -0.236 -0.015 2.076 -1.151 -0.090 RESID 72 (R): 3.668 -0.145 0.004 1.006 0.097 0.092 RESID 73 (K): -1.546 -0.166 0.718 0.307 -0.586 -0.401 RESID 74 (N): -3.441 -0.269 -0.005 -0.530 -0.394 -0.140 RESID 75 (L): -2.231 -0.047 1.485 0.355 -0.769 0.099 RESID 76 (W): -0.893 0.282 1.527 0.861 -0.335 0.588 RESID 77 (I): 1.932 0.051 3.111 0.777 -0.775 0.152 RESID 78 (F): 2.047 -0.282 -0.583 1.593 -0.384 0.519 RESID 79 (V): -2.121 -0.056 0.694 0.184 0.116 -0.346 RESID 80 (S): -1.336 -0.091 -0.226 -0.381 -0.185 -0.162 RESID 81 (K): -0.545 0.157 0.048 -0.860 -1.480 0.016 RESID 82 (F): -0.387 -0.058 -0.058 0.039 0.968 0.524 RESID 83 (T): -1.212 0.602 0.438 -0.487 0.580 0.459 RESID 84 (E): -1.072 0.256 1.444 -1.167 0.105 -0.089 RESID 85 (F): 0.798 0.187 0.858 0.880 2.465 0.735 RESID 86 (D): -6.360 0.263 -0.080 -1.484 -0.534 -0.261 RESID 87 (A): -5.599 0.050 1.187 0.763 1.412 0.227 RESID 88 (R): -1.696 0.050 1.720 -0.277 -0.470 -0.516 RESID 89 (K): 2.950 -0.120 0.726 0.202 0.586 0.343 RESID 90 (L): -2.563 -0.043 0.274 -0.039 0.606 -0.420 RESID 91 (H): -0.182 0.546 0.844 -1.506 0.315 0.119 RESID 92 (K): -0.731 -0.112 1.529 0.383 0.028 0.269 RESID 93 (L): 0.181 0.111 2.978 0.166 0.577 0.188 RESID 94 (Y): 2.315 0.149 -0.502 -0.408 0.327 -0.470 RESID 95 (K): -0.983 -0.075 1.756 -0.373 -0.934 0.389 RESID 96 (H): -0.317 0.008 0.857 1.058 1.018 0.079 RESID 97 (A): 0.527 0.065 1.231 -0.481 -0.385 -0.143 RESID 98 (I): -7.095 0.459 0.734 -1.328 -0.324 -0.469 RESID 99 (K): 4.273 0.029 -0.165 -0.559 0.039 -0.750 RESID 100 (K): -1.462 0.165 0.662 -1.954 -0.241 -0.277 RESID 101 (R): 2.545 -0.156 2.215 1.515 -0.012 -0.012 RESID 102 (Q): 1.379 -0.168 3.210 1.250 -1.133 0.566 RESID 103 (E): 1.445 -0.330 2.680 1.476 0.689 -0.397 RESID 104 (S): -2.297 0.276 1.142 0.802 -0.196 -0.341 RESID 105 (Q): -2.328 0.167 1.498 -0.748 0.406 -0.467 RESID 106 (Q): -5.474 0.119 0.065 -1.706 0.182 -0.354 RESID 107 (N): 4.682 0.044 0.333 0.082 0.363 -0.136 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 102 Average Difference: 0.196 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 109 Average Difference: 0.007 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 103 Average Difference: -1.024 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 106 Average Difference: -0.106 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 103 Average Difference: -0.097 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 102 Average Difference: 0.032 +/- 0.439 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.692 -0.247 RESID 2 (P): C 178.089 178.089 176.203 1.886 RESID 2 (P): CA 63.306 63.306 62.551 0.755 RESID 2 (P): CB 32.468 32.468 33.858 -1.391 RESID 3 (L): N 122.239 122.239 119.493 2.746 RESID 3 (L): HA 4.297 4.297 4.605 -0.308 RESID 3 (L): C 178.876 178.876 177.133 1.743 RESID 3 (L): CA 55.529 55.529 54.682 0.847 RESID 3 (L): CB 42.150 42.150 42.867 -0.717 RESID 3 (L): H 8.522 8.522 8.429 0.093 RESID 4 (G): N 109.572 109.572 106.804 2.768 RESID 4 (G): C 174.630 174.630 173.677 0.953 RESID 4 (G): CA 45.333 45.333 44.840 0.493 RESID 4 (G): H 8.349 8.349 7.803 0.546 RESID 5 (S): N 115.481 115.481 115.707 -0.226 RESID 5 (S): HA 4.513 4.513 4.260 0.253 RESID 5 (S): C 174.667 174.667 173.157 1.510 RESID 5 (S): CA 57.801 57.801 58.033 -0.232 RESID 5 (S): CB 64.536 64.536 63.354 1.182 RESID 5 (S): H 8.119 8.119 8.187 -0.068 RESID 6 (L): N 121.895 121.895 124.596 -2.701 RESID 6 (L): HA 4.654 4.654 4.345 0.309 RESID 6 (L): C 177.932 177.932 176.324 1.608 RESID 6 (L): CA 53.922 53.922 54.069 -0.146 RESID 6 (L): CB 44.606 44.606 41.473 3.133 RESID 6 (L): H 8.319 8.319 8.418 -0.099 RESID 7 (D): N 121.978 121.978 124.598 -2.620 RESID 7 (D): HA 4.606 4.606 4.587 0.019 RESID 7 (D): C 176.477 176.477 177.246 -0.769 RESID 7 (D): CA 53.218 53.218 54.041 -0.823 RESID 7 (D): CB 40.958 40.958 43.224 -2.266 RESID 7 (D): H 8.318 8.318 8.173 0.145 RESID 8 (Q): N 119.885 119.885 119.949 -0.064 RESID 8 (Q): HA 4.086 4.086 4.085 0.001 RESID 8 (Q): C 179.710 179.710 178.462 1.248 RESID 8 (Q): CA 59.825 59.825 59.810 0.015 RESID 8 (Q): CB 28.484 28.484 28.588 -0.104 RESID 8 (Q): H 8.746 8.746 8.879 -0.133 RESID 9 (K): N 120.863 120.863 119.401 1.462 RESID 9 (K): HA 4.197 4.197 4.025 0.172 RESID 9 (K): C 180.333 180.333 178.863 1.470 RESID 9 (K): CA 59.374 59.374 60.043 -0.669 RESID 9 (K): CB 31.957 31.957 31.816 0.141 RESID 9 (K): H 8.454 8.454 8.565 -0.111 RESID 10 (T): N 118.654 118.654 116.675 1.979 RESID 10 (T): HA 3.985 3.985 4.234 -0.249 RESID 10 (T): C 177.904 177.904 177.107 0.797 RESID 10 (T): CA 67.618 67.618 65.954 1.664 RESID 10 (T): CB 67.523 67.523 68.673 -1.150 RESID 10 (T): H 8.531 8.531 7.899 0.632 RESID 11 (F): N 123.876 123.876 121.958 1.918 RESID 11 (F): HA 3.994 3.994 4.515 -0.521 RESID 11 (F): C 177.676 177.676 177.439 0.237 RESID 11 (F): CA 63.219 63.219 60.694 2.525 RESID 11 (F): CB 39.346 39.346 39.125 0.221 RESID 11 (F): H 9.296 9.296 8.904 0.392 RESID 12 (S): N 114.219 114.219 116.283 -2.064 RESID 12 (S): HA 4.151 4.151 4.066 0.085 RESID 12 (S): C 177.922 177.922 176.412 1.510 RESID 12 (S): CA 62.899 62.899 62.342 0.557 RESID 12 (S): CB 63.194 63.194 63.078 0.116 RESID 12 (S): H 8.306 8.306 7.554 0.752 RESID 13 (I): N 123.613 123.613 123.114 0.499 RESID 13 (I): HA 3.837 3.837 3.630 0.207 RESID 13 (I): C 179.563 179.563 177.537 2.026 RESID 13 (I): CA 65.100 65.100 65.529 -0.429 RESID 13 (I): CB 38.310 38.310 37.975 0.335 RESID 13 (I): H 7.897 7.897 8.391 -0.494 RESID 14 (C): N 118.125 118.125 116.891 1.234 RESID 14 (C): HA 3.551 3.551 3.671 -0.120 RESID 14 (C): C 176.010 176.010 176.068 -0.058 RESID 14 (C): CA 64.572 64.572 62.487 2.085 RESID 14 (C): CB 26.721 26.721 25.800 0.921 RESID 14 (C): H 8.329 8.329 8.256 0.073 RESID 15 (K): N 118.532 118.532 119.391 -0.859 RESID 15 (K): HA 3.149 3.149 3.738 -0.589 RESID 15 (K): C 179.846 179.846 177.683 2.163 RESID 15 (K): CA 59.732 59.732 59.359 0.373 RESID 15 (K): CB 32.092 32.092 32.018 0.074 RESID 15 (K): H 8.025 8.025 7.317 0.708 RESID 16 (E): N 118.138 118.138 117.755 0.383 RESID 16 (E): HA 4.027 4.027 4.006 0.021 RESID 16 (E): C 180.959 180.959 178.773 2.186 RESID 16 (E): CA 59.142 59.142 58.545 0.597 RESID 16 (E): CB 29.113 29.113 29.671 -0.558 RESID 16 (E): H 7.403 7.403 7.522 -0.119 RESID 17 (R): N 117.969 117.969 117.722 0.247 RESID 17 (R): HA 4.063 4.063 3.950 0.113 RESID 17 (R): C 179.544 179.544 178.423 1.121 RESID 17 (R): CA 58.155 58.155 57.846 0.309 RESID 17 (R): CB 29.967 29.967 30.280 -0.313 RESID 17 (R): H 8.325 8.325 7.984 0.341 RESID 18 (M): N 113.332 113.332 117.758 -4.426 RESID 18 (M): HA 4.561 4.561 4.503 0.058 RESID 18 (M): C 176.890 176.890 175.336 1.554 RESID 18 (M): CA 53.377 53.377 53.685 -0.308 RESID 18 (M): CB 29.724 29.724 29.533 0.191 RESID 18 (M): H 7.718 7.718 8.124 -0.406 RESID 19 (R): N 123.288 123.288 121.655 1.633 RESID 19 (R): HA 4.151 4.151 4.486 -0.335 RESID 19 (R): C 176.556 176.556 176.247 0.309 RESID 19 (R): CA 61.133 61.133 60.382 0.751 RESID 19 (R): CB 28.258 28.258 29.019 -0.761 RESID 19 (R): H 7.152 7.152 7.859 -0.707 RESID 20 (P): HA 4.343 4.343 4.208 0.135 RESID 20 (P): CA 65.997 65.997 65.149 0.848 RESID 20 (P): CB 31.840 31.840 31.076 0.764 RESID 21 (V): N 105.802 105.802 110.815 -5.013 RESID 21 (V): HA 4.821 4.821 4.254 0.567 RESID 21 (V): C 176.261 176.261 176.805 -0.544 RESID 21 (V): CA 59.103 59.103 60.785 -1.682 RESID 21 (V): CB 30.856 30.856 31.408 -0.552 RESID 21 (V): H 7.352 7.352 7.357 -0.005 RESID 22 (K): N 122.802 122.802 122.122 0.680 RESID 22 (K): HA 3.764 3.764 3.785 -0.021 RESID 22 (K): C 178.758 178.758 178.333 0.425 RESID 22 (K): CA 60.332 60.332 59.942 0.390 RESID 22 (K): CB 32.214 32.214 31.974 0.241 RESID 22 (K): H 7.640 7.640 7.814 -0.174 RESID 23 (A): N 120.067 120.067 120.919 -0.852 RESID 23 (A): HA 4.075 4.075 4.006 0.069 RESID 23 (A): C 180.998 180.998 179.339 1.659 RESID 23 (A): CA 55.159 55.159 55.161 -0.002 RESID 23 (A): CB 17.914 17.914 17.892 0.022 RESID 23 (A): H 8.571 8.571 8.457 0.114 RESID 24 (A): N 121.068 121.068 120.469 0.599 RESID 24 (A): HA 4.162 4.162 4.106 0.056 RESID 24 (A): C 180.271 180.271 179.309 0.962 RESID 24 (A): CA 54.756 54.756 54.535 0.221 RESID 24 (A): CB 18.193 18.193 18.509 -0.316 RESID 24 (A): H 7.320 7.320 7.993 -0.673 RESID 25 (L): N 117.214 117.214 118.009 -0.795 RESID 25 (L): HA 3.711 3.711 4.177 -0.466 RESID 25 (L): C 179.524 179.524 179.286 0.238 RESID 25 (L): CA 57.951 57.951 57.758 0.193 RESID 25 (L): CB 40.630 40.630 41.624 -0.994 RESID 25 (L): H 7.698 7.698 8.118 -0.420 RESID 26 (K): N 116.336 116.336 120.065 -3.729 RESID 26 (K): HA 4.163 4.163 4.096 0.067 RESID 26 (K): C 179.308 179.308 179.323 -0.015 RESID 26 (K): CA 58.414 58.414 58.665 -0.251 RESID 26 (K): CB 32.166 32.166 32.118 0.048 RESID 26 (K): H 7.675 7.675 8.380 -0.705 RESID 27 (Q): N 116.118 116.118 116.598 -0.480 RESID 27 (Q): HA 4.275 4.275 4.158 0.117 RESID 27 (Q): C 178.679 178.679 176.324 2.355 RESID 27 (Q): CA 56.807 56.807 58.127 -1.320 RESID 27 (Q): CB 30.020 30.020 28.908 1.112 RESID 27 (Q): H 7.520 7.520 8.230 -0.710 RESID 28 (L): N 121.335 121.335 117.184 4.151 RESID 28 (L): HA 4.153 4.153 4.584 -0.431 RESID 28 (L): C 178.168 178.168 177.537 0.631 RESID 28 (L): CA 58.042 58.042 54.649 3.393 RESID 28 (L): CB 41.911 41.911 42.758 -0.847 RESID 28 (L): H 7.506 7.506 7.443 0.063 RESID 29 (D): N 117.486 117.486 121.634 -4.148 RESID 29 (D): HA 4.914 4.914 4.777 0.137 RESID 29 (D): C 176.772 176.772 176.753 0.019 RESID 29 (D): CA 54.126 54.126 56.155 -2.029 RESID 29 (D): CB 42.715 42.715 42.399 0.316 RESID 29 (D): H 8.120 8.120 8.231 -0.111 RESID 30 (R): N 119.107 119.107 120.272 -1.165 RESID 30 (R): HA 4.761 4.761 4.766 -0.005 RESID 30 (R): C 173.824 173.824 173.893 -0.069 RESID 30 (R): CA 53.231 53.231 53.102 0.129 RESID 30 (R): CB 31.311 31.311 31.333 -0.022 RESID 30 (R): H 7.701 7.701 7.566 0.135 RESID 31 (P): HA 4.266 4.266 4.554 -0.288 RESID 31 (P): CA 62.945 62.945 62.880 0.065 RESID 31 (P): CB 32.014 32.014 32.261 -0.247 RESID 32 (E): N 122.391 122.391 122.128 0.263 RESID 32 (E): HA 4.188 4.188 4.097 0.091 RESID 32 (E): C 177.401 177.401 176.723 0.678 RESID 32 (E): CA 56.389 56.389 56.515 -0.126 RESID 32 (E): CB 30.188 30.188 29.592 0.596 RESID 32 (E): H 8.454 8.454 8.730 -0.276 RESID 33 (K): N 123.127 123.127 117.295 5.832 RESID 33 (K): HA 4.176 4.176 4.010 0.166 RESID 33 (K): C 178.482 178.482 176.279 2.203 RESID 33 (K): CA 57.127 57.127 56.370 0.757 RESID 33 (K): CB 32.640 32.640 31.509 1.131 RESID 33 (K): H 8.338 8.338 8.213 0.124 RESID 34 (G): N 109.507 109.507 104.675 4.832 RESID 34 (G): C 175.475 175.475 175.716 -0.241 RESID 34 (G): CA 45.318 45.318 45.930 -0.612 RESID 34 (G): H 8.643 8.643 7.876 0.767 RESID 35 (L): N 120.392 120.392 120.105 0.287 RESID 35 (L): HA 4.515 4.515 4.221 0.294 RESID 35 (L): C 178.797 178.797 177.130 1.667 RESID 35 (L): CA 54.449 54.449 56.495 -2.046 RESID 35 (L): CB 43.116 43.116 41.977 1.139 RESID 35 (L): H 7.480 7.480 7.681 -0.201 RESID 36 (S): N 118.629 118.629 110.132 8.497 RESID 36 (S): HA 4.471 4.471 4.623 -0.152 RESID 36 (S): C 175.632 175.632 174.342 1.290 RESID 36 (S): CA 57.814 57.814 57.503 0.311 RESID 36 (S): CB 64.678 64.678 64.172 0.506 RESID 36 (S): H 8.838 8.838 7.627 1.211 RESID 37 (E): N 122.722 122.722 122.951 -0.229 RESID 37 (E): HA 4.014 4.014 3.995 0.019 RESID 37 (E): C 179.976 179.976 177.750 2.226 RESID 37 (E): CA 60.578 60.578 59.635 0.943 RESID 37 (E): CB 29.349 29.349 29.428 -0.079 RESID 37 (E): H 9.018 9.018 8.970 0.048 RESID 38 (R): N 118.418 118.418 119.432 -1.014 RESID 38 (R): HA 4.113 4.113 4.204 -0.091 RESID 38 (R): C 180.212 180.212 179.094 1.118 RESID 38 (R): CA 59.448 59.448 58.370 1.078 RESID 38 (R): CB 29.807 29.807 30.044 -0.237 RESID 38 (R): H 8.509 8.509 8.259 0.250 RESID 39 (E): N 119.730 119.730 119.279 0.451 RESID 39 (E): HA 4.090 4.090 4.162 -0.072 RESID 39 (E): C 180.529 180.529 178.964 1.565 RESID 39 (E): CA 58.893 58.893 59.313 -0.420 RESID 39 (E): CB 30.557 30.557 28.782 1.774 RESID 39 (E): H 7.761 7.761 8.600 -0.839 RESID 40 (Q): N 121.665 121.665 118.813 2.852 RESID 40 (Q): HA 4.044 4.044 4.122 -0.078 RESID 40 (Q): C 179.760 179.760 178.474 1.286 RESID 40 (Q): CA 59.370 59.370 58.865 0.504 RESID 40 (Q): CB 28.488 28.488 28.361 0.127 RESID 40 (Q): H 8.871 8.871 8.237 0.634 RESID 41 (L): N 121.002 121.002 118.450 2.552 RESID 41 (L): HA 4.227 4.227 4.233 -0.006 RESID 41 (L): C 180.841 180.841 177.024 3.817 RESID 41 (L): CA 58.290 58.290 56.271 2.019 RESID 41 (L): CB 41.601 41.601 42.048 -0.447 RESID 41 (L): H 8.140 8.140 8.048 0.092 RESID 42 (E): N 119.818 119.818 119.146 0.672 RESID 42 (E): HA 4.234 4.234 4.204 0.031 RESID 42 (E): C 179.603 179.603 178.676 0.927 RESID 42 (E): CA 58.910 58.910 58.408 0.502 RESID 42 (E): CB 28.967 28.967 29.132 -0.165 RESID 42 (E): H 7.894 7.894 7.820 0.074 RESID 43 (H): N 119.964 119.964 120.516 -0.552 RESID 43 (H): HA 4.421 4.421 4.324 0.097 RESID 43 (H): C 179.140 179.140 177.877 1.263 RESID 43 (H): CA 59.813 59.813 60.519 -0.706 RESID 43 (H): CB 29.444 29.444 30.133 -0.689 RESID 43 (H): H 8.437 8.437 8.888 -0.451 RESID 44 (T): N 117.768 117.768 115.453 2.315 RESID 44 (T): HA 3.884 3.884 4.132 -0.248 RESID 44 (T): C 179.008 179.008 176.621 2.387 RESID 44 (T): CA 67.603 67.603 67.169 0.434 RESID 44 (T): CB 68.981 68.981 68.508 0.473 RESID 44 (T): H 8.589 8.589 8.407 0.182 RESID 45 (R): N 121.750 121.750 121.881 -0.131 RESID 45 (R): HA 3.879 3.879 4.209 -0.330 RESID 45 (R): C 178.817 178.817 178.780 0.037 RESID 45 (R): CA 60.859 60.859 59.424 1.435 RESID 45 (R): CB 30.716 30.716 29.665 1.051 RESID 45 (R): H 8.255 8.255 7.789 0.466 RESID 46 (Q): N 116.576 116.576 119.673 -3.097 RESID 46 (Q): HA 4.024 4.024 3.989 0.035 RESID 46 (Q): C 181.018 181.018 178.335 2.683 RESID 46 (Q): CA 59.575 59.575 59.272 0.303 RESID 46 (Q): CB 27.755 27.755 28.148 -0.394 RESID 46 (Q): H 8.328 8.328 8.539 -0.211 RESID 47 (C): N 118.569 118.569 118.390 0.179 RESID 47 (C): HA 4.083 4.083 4.081 0.002 RESID 47 (C): C 177.244 177.244 176.888 0.356 RESID 47 (C): CA 64.104 64.104 64.090 0.014 RESID 47 (C): CB 27.063 27.063 27.312 -0.249 RESID 47 (C): H 8.029 8.029 8.312 -0.283 RESID 48 (L): N 119.873 119.873 122.263 -2.390 RESID 48 (L): HA 4.069 4.069 4.056 0.013 RESID 48 (L): C 179.839 179.839 178.534 1.305 RESID 48 (L): CA 58.313 58.313 58.458 -0.145 RESID 48 (L): CB 42.225 42.225 41.913 0.312 RESID 48 (L): H 8.539 8.539 8.414 0.125 RESID 49 (I): N 119.523 119.523 115.456 4.067 RESID 49 (I): HA 3.970 3.970 4.057 -0.087 RESID 49 (I): C 178.188 178.188 177.829 0.359 RESID 49 (I): CA 66.211 66.211 65.349 0.862 RESID 49 (I): CB 37.995 37.995 37.436 0.559 RESID 49 (I): H 8.516 8.516 8.486 0.030 RESID 50 (K): N 118.622 118.622 120.471 -1.849 RESID 50 (K): HA 4.193 4.193 4.194 -0.001 RESID 50 (K): C 181.391 181.391 179.474 1.917 RESID 50 (K): CA 59.547 59.547 59.581 -0.034 RESID 50 (K): CB 32.590 32.590 32.072 0.518 RESID 50 (K): H 7.522 7.522 7.606 -0.084 RESID 51 (I): N 119.288 119.288 120.190 -0.902 RESID 51 (I): HA 3.449 3.449 3.604 -0.155 RESID 51 (I): C 178.384 178.384 177.786 0.598 RESID 51 (I): CA 65.767 65.767 65.919 -0.152 RESID 51 (I): CB 38.980 38.980 37.892 1.088 RESID 51 (I): H 8.107 8.107 8.375 -0.268 RESID 52 (G): N 108.211 108.211 106.604 1.607 RESID 52 (G): C 178.168 178.168 175.219 2.949 RESID 52 (G): CA 47.064 47.064 46.510 0.554 RESID 52 (G): H 9.224 9.224 8.136 1.088 RESID 53 (D): N 124.013 124.013 123.012 1.001 RESID 53 (D): HA 4.534 4.534 4.502 0.032 RESID 53 (D): C 179.976 179.976 178.180 1.796 RESID 53 (D): CA 57.628 57.628 57.101 0.527 RESID 53 (D): CB 39.282 39.282 41.029 -1.746 RESID 53 (D): H 9.091 9.091 8.342 0.749 RESID 54 (H): N 121.598 121.598 119.124 2.474 RESID 54 (H): HA 4.406 4.406 4.280 0.126 RESID 54 (H): C 178.982 178.982 178.055 0.927 RESID 54 (H): CA 60.460 60.460 59.903 0.557 RESID 54 (H): CB 31.567 31.567 29.748 1.819 RESID 54 (H): H 7.664 7.664 8.046 -0.382 RESID 55 (I): N 121.892 121.892 121.009 0.883 RESID 55 (I): HA 3.184 3.184 3.502 -0.318 RESID 55 (I): C 178.188 178.188 177.761 0.427 RESID 55 (I): CA 67.677 67.677 65.516 2.162 RESID 55 (I): CB 37.244 37.244 37.389 -0.145 RESID 55 (I): H 8.255 8.255 8.415 -0.160 RESID 56 (T): N 115.458 115.458 116.216 -0.758 RESID 56 (T): HA 3.759 3.759 3.879 -0.120 RESID 56 (T): C 180.195 180.195 176.837 3.358 RESID 56 (T): CA 67.551 67.551 66.986 0.565 RESID 56 (T): CB 68.756 68.756 68.292 0.464 RESID 56 (T): H 8.047 8.047 7.795 0.252 RESID 57 (E): N 121.544 121.544 120.671 0.873 RESID 57 (E): HA 3.954 3.954 4.083 -0.129 RESID 57 (E): C 180.979 180.979 178.844 2.135 RESID 57 (E): CA 59.379 59.379 58.945 0.434 RESID 57 (E): CB 28.740 28.740 29.051 -0.311 RESID 57 (E): H 7.591 7.591 8.221 -0.630 RESID 58 (C): N 118.970 118.970 118.785 0.185 RESID 58 (C): HA 3.940 3.940 3.951 -0.011 RESID 58 (C): C 178.089 178.089 177.257 0.832 RESID 58 (C): CA 63.222 63.222 63.469 -0.247 RESID 58 (C): CB 26.562 26.562 27.654 -1.092 RESID 58 (C): H 8.206 8.206 7.631 0.575 RESID 59 (L): N 116.873 116.873 120.255 -3.382 RESID 59 (L): HA 4.251 4.251 4.130 0.121 RESID 59 (L): C 179.033 179.033 178.939 0.094 RESID 59 (L): CA 56.039 56.039 56.505 -0.466 RESID 59 (L): CB 41.037 41.037 40.835 0.202 RESID 59 (L): H 7.726 7.726 8.069 -0.343 RESID 60 (K): N 117.911 117.911 118.705 -0.794 RESID 60 (K): HA 4.131 4.131 3.995 0.136 RESID 60 (K): C 177.912 177.912 177.563 0.349 RESID 60 (K): CA 58.537 58.537 58.673 -0.136 RESID 60 (K): CB 32.390 32.390 32.066 0.324 RESID 60 (K): H 7.298 7.298 7.974 -0.676 RESID 61 (E): N 115.507 115.507 116.983 -1.476 RESID 61 (E): HA 3.889 3.889 4.024 -0.135 RESID 61 (E): C 176.576 176.576 177.027 -0.451 RESID 61 (E): CA 57.051 57.051 57.386 -0.335 RESID 61 (E): CB 29.734 29.734 29.993 -0.259 RESID 61 (E): H 7.084 7.084 7.244 -0.160 RESID 62 (Y): N 118.581 118.581 118.494 0.087 RESID 62 (Y): HA 4.706 4.706 4.512 0.194 RESID 62 (Y): C 175.935 175.935 176.273 -0.338 RESID 62 (Y): CA 57.147 57.147 57.193 -0.046 RESID 62 (Y): CB 40.385 40.385 38.920 1.465 RESID 62 (Y): H 7.387 7.387 7.158 0.229 RESID 63 (T): N 109.064 109.064 110.675 -1.611 RESID 63 (T): HA 4.507 4.507 4.363 0.144 RESID 63 (T): C 175.888 175.888 175.050 0.838 RESID 63 (T): CA 61.684 61.684 62.373 -0.689 RESID 63 (T): CB 70.092 70.092 69.501 0.591 RESID 63 (T): H 8.471 8.471 8.282 0.189 RESID 64 (N): N 123.204 123.204 122.126 1.078 RESID 64 (N): HA 5.171 5.171 4.837 0.334 RESID 64 (N): C 175.495 175.495 175.499 -0.004 RESID 64 (N): CA 51.137 51.137 52.136 -0.999 RESID 64 (N): CB 39.680 39.680 39.214 0.466 RESID 64 (N): H 7.993 7.993 8.234 -0.241 RESID 65 (P): HA 4.270 4.270 4.363 -0.093 RESID 65 (P): CA 65.692 65.692 65.597 0.095 RESID 65 (P): CB 32.399 32.399 32.205 0.194 RESID 66 (E): N 118.060 118.060 119.199 -1.139 RESID 66 (E): HA 4.132 4.132 3.924 0.208 RESID 66 (E): C 180.409 180.409 178.672 1.737 RESID 66 (E): CA 59.374 59.374 60.227 -0.853 RESID 66 (E): CB 28.803 28.803 29.023 -0.220 RESID 66 (E): H 8.297 8.297 8.791 -0.494 RESID 67 (Q): N 120.531 120.531 118.143 2.388 RESID 67 (Q): HA 4.167 4.167 3.947 0.220 RESID 67 (Q): C 179.072 179.072 178.620 0.452 RESID 67 (Q): CA 58.828 58.828 59.069 -0.241 RESID 67 (Q): CB 29.243 29.243 28.431 0.812 RESID 67 (Q): H 7.738 7.738 8.219 -0.481 RESID 68 (I): N 119.632 119.632 118.065 1.567 RESID 68 (I): HA 3.548 3.548 3.966 -0.418 RESID 68 (I): C 178.109 178.109 178.147 -0.038 RESID 68 (I): CA 66.597 66.597 65.243 1.353 RESID 68 (I): CB 38.939 38.939 37.575 1.363 RESID 68 (I): H 7.956 7.956 8.370 -0.414 RESID 69 (K): N 117.236 117.236 119.675 -2.439 RESID 69 (K): HA 3.929 3.929 4.041 -0.112 RESID 69 (K): C 180.271 180.271 179.193 1.078 RESID 69 (K): CA 59.921 59.921 59.544 0.377 RESID 69 (K): CB 32.607 32.607 32.201 0.406 RESID 69 (K): H 7.665 7.665 7.934 -0.269 RESID 70 (Q): N 118.748 118.748 120.305 -1.557 RESID 70 (Q): HA 3.855 3.855 4.068 -0.213 RESID 70 (Q): C 179.131 179.131 178.025 1.106 RESID 70 (Q): CA 58.252 58.252 58.704 -0.452 RESID 70 (Q): CB 28.677 28.677 28.088 0.589 RESID 70 (Q): H 7.787 7.787 8.422 -0.635 RESID 71 (W): N 118.896 118.896 119.959 -1.063 RESID 71 (W): HA 4.043 4.043 4.351 -0.308 RESID 71 (W): C 178.679 178.679 178.607 0.072 RESID 71 (W): CA 61.949 61.949 59.851 2.098 RESID 71 (W): CB 28.244 28.244 29.369 -1.125 RESID 71 (W): H 8.374 8.374 8.471 -0.097 RESID 72 (R): N 122.698 122.698 120.327 2.371 RESID 72 (R): HA 3.819 3.819 3.909 -0.090 RESID 72 (R): C 178.561 178.561 178.572 -0.011 RESID 72 (R): CA 61.032 61.032 60.221 0.812 RESID 72 (R): CB 30.269 30.269 30.149 0.120 RESID 72 (R): H 8.808 8.808 8.232 0.576 RESID 73 (K): N 116.946 116.946 118.269 -1.323 RESID 73 (K): HA 4.180 4.180 4.194 -0.014 RESID 73 (K): C 179.622 179.622 178.908 0.714 RESID 73 (K): CA 59.535 59.535 60.022 -0.487 RESID 73 (K): CB 31.715 31.715 32.465 -0.750 RESID 73 (K): H 7.380 7.380 7.814 -0.434 RESID 74 (N): N 116.434 116.434 119.270 -2.836 RESID 74 (N): HA 4.277 4.277 4.581 -0.304 RESID 74 (N): C 178.148 178.148 178.133 0.015 RESID 74 (N): CA 55.863 55.863 56.108 -0.245 RESID 74 (N): CB 38.034 38.034 38.130 -0.096 RESID 74 (N): H 8.309 8.309 8.503 -0.194 RESID 75 (L): N 118.967 118.967 120.913 -1.946 RESID 75 (L): HA 4.125 4.125 4.200 -0.075 RESID 75 (L): C 180.251 180.251 178.821 1.430 RESID 75 (L): CA 58.827 58.827 58.930 -0.103 RESID 75 (L): CB 40.984 40.984 41.764 -0.780 RESID 75 (L): H 8.635 8.635 8.316 0.319 RESID 76 (W): N 118.544 118.544 119.680 -1.136 RESID 76 (W): HA 4.579 4.579 4.324 0.255 RESID 76 (W): C 180.900 180.900 179.055 1.845 RESID 76 (W): CA 61.416 61.416 59.909 1.507 RESID 76 (W): CB 29.098 29.098 29.412 -0.314 RESID 76 (W): H 8.006 8.006 7.466 0.540 RESID 77 (I): N 121.982 121.982 120.561 1.421 RESID 77 (I): HA 3.831 3.831 3.816 0.015 RESID 77 (I): C 181.254 181.254 178.922 2.332 RESID 77 (I): CA 66.041 66.041 65.478 0.563 RESID 77 (I): CB 37.350 37.350 38.223 -0.873 RESID 77 (I): H 8.893 8.893 8.988 -0.095 RESID 78 (F): N 123.458 123.458 121.596 1.862 RESID 78 (F): HA 4.044 4.044 4.331 -0.287 RESID 78 (F): C 177.618 177.618 177.681 -0.063 RESID 78 (F): CA 63.080 63.080 61.721 1.359 RESID 78 (F): CB 38.710 38.710 39.023 -0.313 RESID 78 (F): H 8.753 8.753 8.325 0.428 RESID 79 (V): N 117.726 117.726 119.388 -1.662 RESID 79 (V): HA 3.479 3.479 3.620 -0.141 RESID 79 (V): C 178.876 178.876 178.035 0.841 RESID 79 (V): CA 66.813 66.813 66.283 0.530 RESID 79 (V): CB 31.572 31.572 31.005 0.567 RESID 79 (V): H 8.232 8.232 8.470 -0.238 RESID 80 (S): N 114.568 114.568 113.218 1.350 RESID 80 (S): HA 4.339 4.339 4.553 -0.214 RESID 80 (S): C 176.261 176.261 175.607 0.654 RESID 80 (S): CA 61.337 61.337 60.702 0.635 RESID 80 (S): CB 62.712 62.712 62.561 0.151 RESID 80 (S): H 8.353 8.353 8.533 -0.180 RESID 81 (K): N 121.180 121.180 119.871 1.309 RESID 81 (K): HA 4.198 4.198 4.392 -0.194 RESID 81 (K): C 178.305 178.305 177.243 1.062 RESID 81 (K): CA 57.104 57.104 57.182 -0.078 RESID 81 (K): CB 30.659 30.659 32.710 -2.051 RESID 81 (K): H 7.481 7.481 7.246 0.235 RESID 82 (F): N 117.950 117.950 119.887 -1.937 RESID 82 (F): HA 4.397 4.397 4.234 0.163 RESID 82 (F): C 174.787 174.787 177.192 -2.405 RESID 82 (F): CA 58.398 58.398 61.422 -3.024 RESID 82 (F): CB 38.937 38.937 39.276 -0.339 RESID 82 (F): H 8.256 8.256 7.705 0.551 RESID 83 (T): N 109.995 109.995 112.228 -2.233 RESID 83 (T): HA 4.988 4.988 4.360 0.628 RESID 83 (T): C 174.138 174.138 174.623 -0.485 RESID 83 (T): CA 59.609 59.609 61.751 -2.142 RESID 83 (T): CB 71.080 71.080 70.243 0.837 RESID 83 (T): H 7.665 7.665 7.862 -0.197 RESID 84 (E): N 119.416 119.416 121.415 -1.999 RESID 84 (E): HA 4.395 4.395 4.247 0.148 RESID 84 (E): C 177.912 177.912 175.918 1.994 RESID 84 (E): CA 56.496 56.496 57.131 -0.635 RESID 84 (E): CB 29.522 29.522 29.524 -0.002 RESID 84 (E): H 8.409 8.409 8.606 -0.197 RESID 85 (F): N 120.265 120.265 119.536 0.729 RESID 85 (F): HA 4.891 4.891 4.584 0.307 RESID 85 (F): C 175.809 175.809 175.180 0.629 RESID 85 (F): CA 56.109 56.109 56.501 -0.392 RESID 85 (F): CB 41.188 41.188 38.911 2.277 RESID 85 (F): H 8.210 8.210 7.475 0.735 RESID 86 (D): N 118.128 118.128 123.768 -5.640 RESID 86 (D): HA 4.736 4.736 4.486 0.250 RESID 86 (D): C 176.986 176.986 177.665 -0.679 RESID 86 (D): CA 53.183 53.183 54.565 -1.382 RESID 86 (D): CB 42.533 42.533 43.096 -0.562 RESID 86 (D): H 8.119 8.119 8.398 -0.279 RESID 87 (A): N 121.912 121.912 125.499 -3.587 RESID 87 (A): HA 3.989 3.989 4.082 -0.093 RESID 87 (A): C 180.378 180.378 179.234 1.144 RESID 87 (A): CA 56.075 56.075 54.892 1.183 RESID 87 (A): CB 20.207 20.207 18.841 1.366 RESID 87 (A): H 8.757 8.757 8.691 0.066 RESID 88 (R): N 117.072 117.072 118.503 -1.431 RESID 88 (R): HA 3.956 3.956 4.137 -0.181 RESID 88 (R): C 179.975 179.975 178.126 1.849 RESID 88 (R): CA 59.252 59.252 59.707 -0.455 RESID 88 (R): CB 29.613 29.613 30.043 -0.430 RESID 88 (R): H 8.147 8.147 8.357 -0.210 RESID 89 (K): N 121.809 121.809 119.180 2.629 RESID 89 (K): HA 3.909 3.909 4.075 -0.166 RESID 89 (K): C 179.505 179.505 178.605 0.900 RESID 89 (K): CA 58.986 58.986 58.762 0.224 RESID 89 (K): CB 32.334 32.334 31.927 0.407 RESID 89 (K): H 8.022 8.022 7.984 0.038 RESID 90 (L): N 118.429 118.429 121.500 -3.071 RESID 90 (L): HA 3.744 3.744 3.817 -0.073 RESID 90 (L): C 178.069 178.069 177.695 0.374 RESID 90 (L): CA 58.043 58.043 58.364 -0.321 RESID 90 (L): CB 42.462 42.462 41.761 0.701 RESID 90 (L): H 8.139 8.139 8.773 -0.634 RESID 91 (H): N 117.214 117.214 115.508 1.706 RESID 91 (H): HA 3.979 3.979 3.352 0.627 RESID 91 (H): C 178.069 178.069 176.889 1.180 RESID 91 (H): CA 58.178 58.178 58.095 0.083 RESID 91 (H): CB 29.428 29.428 28.489 0.939 RESID 91 (H): H 7.379 7.379 7.636 -0.257 RESID 92 (K): N 118.466 118.466 120.045 -1.579 RESID 92 (K): HA 3.635 3.635 3.616 0.019 RESID 92 (K): C 180.310 180.310 178.512 1.798 RESID 92 (K): CA 59.924 59.924 58.545 1.379 RESID 92 (K): CB 32.365 32.365 31.759 0.607 RESID 92 (K): H 7.599 7.599 7.219 0.380 RESID 93 (L): N 120.752 120.752 119.301 1.451 RESID 93 (L): HA 3.983 3.983 3.795 0.188 RESID 93 (L): C 181.269 181.269 179.112 2.157 RESID 93 (L): CA 58.000 58.000 58.116 -0.116 RESID 93 (L): CB 42.339 42.339 41.641 0.698 RESID 93 (L): H 8.351 8.351 7.886 0.465 RESID 94 (Y): N 122.311 122.311 120.060 2.251 RESID 94 (Y): HA 4.136 4.136 4.059 0.077 RESID 94 (Y): C 176.789 176.789 177.282 -0.493 RESID 94 (Y): CA 61.300 61.300 61.735 -0.435 RESID 94 (Y): CB 38.578 38.578 38.424 0.154 RESID 94 (Y): H 8.290 8.290 7.808 0.482 RESID 95 (K): N 117.851 117.851 119.327 -1.476 RESID 95 (K): HA 3.426 3.426 3.667 -0.241 RESID 95 (K): C 180.684 180.684 178.883 1.801 RESID 95 (K): CA 59.379 59.379 59.889 -0.510 RESID 95 (K): CB 31.248 31.248 32.189 -0.941 RESID 95 (K): H 8.180 8.180 8.283 -0.103 RESID 96 (H): N 117.611 117.611 117.687 -0.076 RESID 96 (H): HA 4.213 4.213 4.165 0.048 RESID 96 (H): C 178.266 178.266 177.317 0.949 RESID 96 (H): CA 59.274 59.274 59.715 -0.441 RESID 96 (H): CB 30.203 30.203 29.966 0.237 RESID 96 (H): H 8.049 8.049 8.167 -0.118 RESID 97 (A): N 122.617 122.617 122.202 0.415 RESID 97 (A): HA 4.091 4.091 4.004 0.087 RESID 97 (A): C 181.352 181.352 179.551 1.801 RESID 97 (A): CA 54.645 54.645 55.182 -0.537 RESID 97 (A): CB 17.769 17.769 18.134 -0.365 RESID 97 (A): H 8.104 8.104 8.258 -0.154 RESID 98 (I): N 111.626 111.626 119.211 -7.585 RESID 98 (I): HA 4.109 4.109 3.483 0.626 RESID 98 (I): C 178.561 178.561 177.269 1.292 RESID 98 (I): CA 62.730 62.730 64.892 -2.163 RESID 98 (I): CB 37.646 37.646 37.818 -0.172 RESID 98 (I): H 7.636 7.636 7.816 -0.180 RESID 99 (K): N 124.158 124.158 120.327 3.831 RESID 99 (K): HA 4.045 4.045 4.042 0.003 RESID 99 (K): C 179.111 179.111 179.119 -0.008 RESID 99 (K): CA 59.070 59.070 59.282 -0.212 RESID 99 (K): CB 32.172 32.172 32.197 -0.025 RESID 99 (K): H 7.359 7.359 7.874 -0.515 RESID 100 (K): N 118.333 118.333 119.204 -0.871 RESID 100 (K): HA 4.143 4.143 4.011 0.132 RESID 100 (K): C 179.111 179.111 179.344 -0.233 RESID 100 (K): CA 57.212 57.212 58.852 -1.640 RESID 100 (K): CB 31.742 31.742 32.359 -0.617 RESID 100 (K): H 7.937 7.937 8.184 -0.247 RESID 101 (R): N 121.125 121.125 118.281 2.844 RESID 101 (R): HA 4.129 4.129 4.183 -0.054 RESID 101 (R): C 178.541 178.541 176.578 1.963 RESID 101 (R): CA 58.166 58.166 57.097 1.069 RESID 101 (R): CB 30.591 30.591 31.225 -0.634 RESID 101 (R): H 7.895 7.895 7.756 0.139 RESID 102 (Q): N 119.756 119.756 117.209 2.547 RESID 102 (Q): HA 4.207 4.207 4.509 -0.302 RESID 102 (Q): C 178.129 178.129 173.760 4.369 RESID 102 (Q): CA 56.912 56.912 55.314 1.598 RESID 102 (Q): CB 28.921 28.921 31.401 -2.481 RESID 102 (Q): H 8.167 8.167 8.214 -0.047 RESID 103 (E): N 120.553 120.553 127.123 -6.570 RESID 103 (E): HA 4.200 4.200 4.420 -0.220 RESID 103 (E): C 178.286 178.286 175.432 2.854 RESID 103 (E): CA 57.505 57.505 56.337 1.167 RESID 103 (E): CB 29.924 29.924 30.321 -0.397 RESID 103 (E): H 8.189 8.189 8.570 -0.381 RESID 104 (S): N 115.381 115.381 115.427 -0.046 RESID 104 (S): HA 4.431 4.431 4.545 -0.114 RESID 104 (S): C 175.750 175.750 172.661 3.089 RESID 104 (S): CA 59.154 59.154 58.041 1.113 RESID 104 (S): CB 63.456 63.456 64.356 -0.900 RESID 104 (S): H 8.099 8.099 8.529 -0.430 RESID 105 (Q): N 121.635 121.635 121.240 0.395 RESID 105 (Q): HA 4.335 4.335 4.686 -0.351 RESID 105 (Q): C 177.008 177.008 174.571 2.437 RESID 105 (Q): CA 56.053 56.053 55.353 0.700 RESID 105 (Q): CB 29.128 29.128 32.332 -3.204 RESID 105 (Q): H 8.170 8.170 8.106 0.064 RESID 106 (Q): N 120.850 120.850 119.515 1.335 RESID 106 (Q): HA 4.331 4.331 4.500 -0.169 RESID 106 (Q): C 176.713 176.713 175.246 1.467 RESID 106 (Q): CA 55.951 55.951 56.354 -0.403 RESID 106 (Q): CB 29.254 29.254 29.771 -0.517 RESID 106 (Q): H 8.281 8.281 8.625 -0.344 RESID 107 (N): N 120.271 120.271 118.313 1.958 RESID 107 (N): HA 4.790 4.790 5.170 -0.380 RESID 107 (N): C 175.337 175.337 174.225 1.112 RESID 107 (N): CA 53.353 53.353 53.066 0.287 RESID 107 (N): CB 39.094 39.094 40.663 -1.569 RESID 107 (N): H 8.434 8.434 8.225 0.209 N HA C CA CB H RESID 3 (L): 2.746 -0.308 1.743 0.847 -0.717 0.093 RESID 4 (G): 2.768 ----- 0.953 0.493 ----- 0.546 RESID 5 (S): -0.226 0.253 1.510 -0.232 1.182 -0.068 RESID 6 (L): -2.701 0.309 1.608 -0.146 3.133 -0.099 RESID 7 (D): -2.620 0.019 -0.769 -0.823 -2.266 0.145 RESID 8 (Q): -0.064 0.001 1.248 0.015 -0.104 -0.133 RESID 9 (K): 1.462 0.172 1.470 -0.669 0.141 -0.111 RESID 10 (T): 1.979 -0.249 0.797 1.664 -1.150 0.632 RESID 11 (F): 1.918 -0.521 0.237 2.525 0.221 0.392 RESID 12 (S): -2.064 0.085 1.510 0.557 0.116 0.752 RESID 13 (I): 0.499 0.207 2.026 -0.429 0.335 -0.494 RESID 14 (C): 1.234 -0.120 -0.058 2.085 0.921 0.073 RESID 15 (K): -0.859 -0.589 2.163 0.373 0.074 0.708 RESID 16 (E): 0.383 0.021 2.186 0.597 -0.558 -0.119 RESID 17 (R): 0.247 0.113 1.121 0.309 -0.313 0.341 RESID 18 (M): -4.426 0.058 1.554 -0.308 0.191 -0.406 RESID 19 (R): 1.633 -0.335 0.309 0.751 -0.761 -0.707 RESID 20 (P): ----- 0.135 ----- 0.848 0.764 ----- RESID 21 (V): -5.013 0.567 -0.544 -1.682 -0.552 -0.005 RESID 22 (K): 0.680 -0.021 0.425 0.390 0.241 -0.174 RESID 23 (A): -0.852 0.069 1.659 -0.002 0.022 0.114 RESID 24 (A): 0.599 0.056 0.962 0.221 -0.316 -0.673 RESID 25 (L): -0.795 -0.466 0.238 0.193 -0.994 -0.420 RESID 26 (K): -3.729 0.067 -0.015 -0.251 0.048 -0.705 RESID 27 (Q): -0.480 0.117 2.355 -1.320 1.112 -0.710 RESID 28 (L): 4.151 -0.431 0.631 3.393 -0.847 0.063 RESID 29 (D): -4.148 0.137 0.019 -2.029 0.316 -0.111 RESID 30 (R): -1.165 -0.005 -0.069 0.129 -0.022 0.135 RESID 31 (P): ----- -0.288 ----- 0.065 -0.247 ----- RESID 32 (E): 0.263 0.091 0.678 -0.126 0.596 -0.276 RESID 33 (K): 5.832 0.166 2.203 0.757 1.131 0.124 RESID 34 (G): 4.832 ----- -0.241 -0.612 ----- 0.767 RESID 35 (L): 0.287 0.294 1.667 -2.046 1.139 -0.201 RESID 36 (S): 8.497 -0.152 1.290 0.311 0.506 1.211 RESID 37 (E): -0.229 0.019 2.226 0.943 -0.079 0.048 RESID 38 (R): -1.014 -0.091 1.118 1.078 -0.237 0.250 RESID 39 (E): 0.451 -0.072 1.565 -0.420 1.774 -0.839 RESID 40 (Q): 2.852 -0.078 1.286 0.504 0.127 0.634 RESID 41 (L): 2.552 -0.006 3.817 2.019 -0.447 0.092 RESID 42 (E): 0.672 0.031 0.927 0.502 -0.165 0.074 RESID 43 (H): -0.552 0.097 1.263 -0.706 -0.689 -0.451 RESID 44 (T): 2.315 -0.248 2.387 0.434 0.473 0.182 RESID 45 (R): -0.131 -0.330 0.037 1.435 1.051 0.466 RESID 46 (Q): -3.097 0.035 2.683 0.303 -0.394 -0.211 RESID 47 (C): 0.179 0.002 0.356 0.014 -0.249 -0.283 RESID 48 (L): -2.390 0.013 1.305 -0.145 0.312 0.125 RESID 49 (I): 4.067 -0.087 0.359 0.862 0.559 0.030 RESID 50 (K): -1.849 -0.001 1.917 -0.034 0.518 -0.084 RESID 51 (I): -0.902 -0.155 0.598 -0.152 1.088 -0.268 RESID 52 (G): 1.607 ----- 2.949 0.554 ----- 1.088 RESID 53 (D): 1.001 0.032 1.796 0.527 -1.746 0.749 RESID 54 (H): 2.474 0.126 0.927 0.557 1.819 -0.382 RESID 55 (I): 0.883 -0.318 0.427 2.162 -0.145 -0.160 RESID 56 (T): -0.758 -0.120 3.358 0.565 0.464 0.252 RESID 57 (E): 0.873 -0.129 2.135 0.434 -0.311 -0.630 RESID 58 (C): 0.185 -0.011 0.832 -0.247 -1.092 0.575 RESID 59 (L): -3.382 0.121 0.094 -0.466 0.202 -0.343 RESID 60 (K): -0.794 0.136 0.349 -0.136 0.324 -0.676 RESID 61 (E): -1.476 -0.135 -0.451 -0.335 -0.259 -0.160 RESID 62 (Y): 0.087 0.194 -0.338 -0.046 1.465 0.229 RESID 63 (T): -1.611 0.144 0.838 -0.689 0.591 0.189 RESID 64 (N): 1.078 0.334 -0.004 -0.999 0.466 -0.241 RESID 65 (P): ----- -0.093 ----- 0.095 0.194 ----- RESID 66 (E): -1.139 0.208 1.737 -0.853 -0.220 -0.494 RESID 67 (Q): 2.388 0.220 0.452 -0.241 0.812 -0.481 RESID 68 (I): 1.567 -0.418 -0.038 1.353 1.363 -0.414 RESID 69 (K): -2.439 -0.112 1.078 0.377 0.406 -0.269 RESID 70 (Q): -1.557 -0.213 1.106 -0.452 0.589 -0.635 RESID 71 (W): -1.063 -0.308 0.072 2.098 -1.125 -0.097 RESID 72 (R): 2.371 -0.090 -0.011 0.812 0.120 0.576 RESID 73 (K): -1.323 -0.014 0.714 -0.487 -0.750 -0.434 RESID 74 (N): -2.836 -0.304 0.015 -0.245 -0.096 -0.194 RESID 75 (L): -1.946 -0.075 1.430 -0.103 -0.780 0.319 RESID 76 (W): -1.136 0.255 1.845 1.507 -0.314 0.540 RESID 77 (I): 1.421 0.015 2.332 0.563 -0.873 -0.095 RESID 78 (F): 1.862 -0.287 -0.063 1.359 -0.313 0.428 RESID 79 (V): -1.662 -0.141 0.841 0.530 0.567 -0.238 RESID 80 (S): 1.350 -0.214 0.654 0.635 0.151 -0.180 RESID 81 (K): 1.309 -0.194 1.062 -0.078 -2.051 0.235 RESID 82 (F): -1.937 0.163 -2.405 -3.024 -0.339 0.551 RESID 83 (T): -2.233 0.628 -0.485 -2.142 0.837 -0.197 RESID 84 (E): -1.999 0.148 1.994 -0.635 -0.002 -0.197 RESID 85 (F): 0.729 0.307 0.629 -0.392 2.277 0.735 RESID 86 (D): -5.640 0.250 -0.679 -1.382 -0.562 -0.279 RESID 87 (A): -3.587 -0.093 1.144 1.183 1.366 0.066 RESID 88 (R): -1.431 -0.181 1.849 -0.455 -0.430 -0.210 RESID 89 (K): 2.629 -0.166 0.900 0.224 0.407 0.038 RESID 90 (L): -3.071 -0.073 0.374 -0.321 0.701 -0.634 RESID 91 (H): 1.706 0.627 1.180 0.083 0.939 -0.257 RESID 92 (K): -1.579 0.019 1.798 1.379 0.607 0.380 RESID 93 (L): 1.451 0.188 2.157 -0.116 0.698 0.465 RESID 94 (Y): 2.251 0.077 -0.493 -0.435 0.154 0.482 RESID 95 (K): -1.476 -0.241 1.801 -0.510 -0.941 -0.103 RESID 96 (H): -0.076 0.048 0.949 -0.441 0.237 -0.118 RESID 97 (A): 0.415 0.087 1.801 -0.537 -0.365 -0.154 RESID 98 (I): -7.585 0.626 1.292 -2.163 -0.172 -0.180 RESID 99 (K): 3.831 0.003 -0.008 -0.212 -0.025 -0.515 RESID 100 (K): -0.871 0.132 -0.233 -1.640 -0.617 -0.247 RESID 101 (R): 2.844 -0.054 1.963 1.069 -0.634 0.139 RESID 102 (Q): 2.547 -0.302 4.369 1.598 -2.481 -0.047 RESID 103 (E): -6.570 -0.220 2.854 1.167 -0.397 -0.381 RESID 104 (S): -0.046 -0.114 3.089 1.113 -0.900 -0.430 RESID 105 (Q): 0.395 -0.351 2.437 0.700 -3.204 0.064 RESID 106 (Q): 1.335 -0.169 1.467 -0.403 -0.517 -0.344 RESID 107 (N): 1.958 -0.380 1.112 0.287 -1.569 0.209 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 102 Average Difference: 0.048 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 109 Average Difference: 0.018 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 103 Average Difference: -1.083 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 106 Average Difference: -0.151 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 103 Average Difference: -0.001 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 102 Average Difference: 0.016 +/- 0.418 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.481 -0.036 RESID 2 (P): C 178.089 178.089 177.276 0.813 RESID 2 (P): CA 63.306 63.306 63.441 -0.135 RESID 2 (P): CB 32.468 32.468 32.139 0.329 RESID 3 (L): N 122.239 122.239 121.138 1.101 RESID 3 (L): HA 4.297 4.297 4.391 -0.094 RESID 3 (L): C 178.876 178.876 176.570 2.306 RESID 3 (L): CA 55.529 55.529 54.656 0.873 RESID 3 (L): CB 42.150 42.150 40.989 1.161 RESID 3 (L): H 8.522 8.522 7.910 0.612 RESID 4 (G): N 109.572 109.572 109.220 0.352 RESID 4 (G): C 174.630 174.630 174.068 0.562 RESID 4 (G): CA 45.333 45.333 44.897 0.436 RESID 4 (G): H 8.349 8.349 7.842 0.507 RESID 5 (S): N 115.481 115.481 115.357 0.124 RESID 5 (S): HA 4.513 4.513 4.693 -0.180 RESID 5 (S): C 174.667 174.667 174.100 0.567 RESID 5 (S): CA 57.801 57.801 57.800 0.001 RESID 5 (S): CB 64.536 64.536 64.508 0.028 RESID 5 (S): H 8.119 8.119 8.092 0.027 RESID 6 (L): N 121.895 121.895 122.195 -0.300 RESID 6 (L): HA 4.654 4.654 4.495 0.159 RESID 6 (L): C 177.932 177.932 176.051 1.881 RESID 6 (L): CA 53.922 53.922 54.516 -0.594 RESID 6 (L): CB 44.606 44.606 43.957 0.649 RESID 6 (L): H 8.319 8.319 8.398 -0.079 RESID 7 (D): N 121.978 121.978 123.039 -1.061 RESID 7 (D): HA 4.606 4.606 4.592 0.014 RESID 7 (D): C 176.477 176.477 177.535 -1.058 RESID 7 (D): CA 53.218 53.218 54.484 -1.266 RESID 7 (D): CB 40.958 40.958 42.166 -1.208 RESID 7 (D): H 8.318 8.318 8.294 0.024 RESID 8 (Q): N 119.885 119.885 121.645 -1.760 RESID 8 (Q): HA 4.086 4.086 4.007 0.079 RESID 8 (Q): C 179.710 179.710 177.422 2.288 RESID 8 (Q): CA 59.825 59.825 58.727 1.098 RESID 8 (Q): CB 28.484 28.484 28.739 -0.255 RESID 8 (Q): H 8.746 8.746 8.702 0.044 RESID 9 (K): N 120.863 120.863 118.800 2.063 RESID 9 (K): HA 4.197 4.197 4.342 -0.145 RESID 9 (K): C 180.333 180.333 178.705 1.628 RESID 9 (K): CA 59.374 59.374 59.320 0.054 RESID 9 (K): CB 31.957 31.957 32.023 -0.066 RESID 9 (K): H 8.454 8.454 8.302 0.152 RESID 10 (T): N 118.654 118.654 116.931 1.723 RESID 10 (T): HA 3.985 3.985 4.216 -0.231 RESID 10 (T): C 177.904 177.904 176.742 1.162 RESID 10 (T): CA 67.618 67.618 66.144 1.474 RESID 10 (T): CB 67.523 67.523 68.250 -0.727 RESID 10 (T): H 8.531 8.531 7.962 0.569 RESID 11 (F): N 123.876 123.876 121.656 2.220 RESID 11 (F): HA 3.994 3.994 4.408 -0.414 RESID 11 (F): C 177.676 177.676 177.906 -0.230 RESID 11 (F): CA 63.219 63.219 61.088 2.131 RESID 11 (F): CB 39.346 39.346 38.863 0.483 RESID 11 (F): H 9.296 9.296 8.819 0.477 RESID 12 (S): N 114.219 114.219 115.546 -1.327 RESID 12 (S): HA 4.151 4.151 4.324 -0.172 RESID 12 (S): C 177.922 177.922 176.797 1.125 RESID 12 (S): CA 62.899 62.899 61.546 1.353 RESID 12 (S): CB 63.194 63.194 63.122 0.072 RESID 12 (S): H 8.306 8.306 8.001 0.305 RESID 13 (I): N 123.613 123.613 122.394 1.219 RESID 13 (I): HA 3.837 3.837 3.771 0.066 RESID 13 (I): C 179.563 179.563 177.786 1.777 RESID 13 (I): CA 65.100 65.100 63.022 2.079 RESID 13 (I): CB 38.310 38.310 36.505 1.805 RESID 13 (I): H 7.897 7.897 8.192 -0.295 RESID 14 (C): N 118.125 118.125 117.508 0.617 RESID 14 (C): HA 3.551 3.551 3.662 -0.111 RESID 14 (C): C 176.010 176.010 176.322 -0.312 RESID 14 (C): CA 64.572 64.572 62.571 2.001 RESID 14 (C): CB 26.721 26.721 26.815 -0.094 RESID 14 (C): H 8.329 8.329 8.154 0.175 RESID 15 (K): N 118.532 118.532 120.078 -1.546 RESID 15 (K): HA 3.149 3.149 3.835 -0.686 RESID 15 (K): C 179.846 179.846 178.509 1.337 RESID 15 (K): CA 59.732 59.732 58.906 0.826 RESID 15 (K): CB 32.092 32.092 31.654 0.438 RESID 15 (K): H 8.025 8.025 6.929 1.096 RESID 16 (E): N 118.138 118.138 119.548 -1.410 RESID 16 (E): HA 4.027 4.027 3.964 0.063 RESID 16 (E): C 180.959 180.959 178.964 1.995 RESID 16 (E): CA 59.142 59.142 58.929 0.213 RESID 16 (E): CB 29.113 29.113 29.707 -0.594 RESID 16 (E): H 7.403 7.403 8.073 -0.670 RESID 17 (R): N 117.969 117.969 116.935 1.034 RESID 17 (R): HA 4.063 4.063 4.095 -0.032 RESID 17 (R): C 179.544 179.544 177.959 1.585 RESID 17 (R): CA 58.155 58.155 57.676 0.479 RESID 17 (R): CB 29.967 29.967 30.500 -0.533 RESID 17 (R): H 8.325 8.325 8.018 0.307 RESID 18 (M): N 113.332 113.332 119.341 -6.009 RESID 18 (M): HA 4.561 4.561 4.616 -0.055 RESID 18 (M): C 176.890 176.890 175.344 1.546 RESID 18 (M): CA 53.377 53.377 52.814 0.563 RESID 18 (M): CB 29.724 29.724 29.982 -0.258 RESID 18 (M): H 7.718 7.718 7.820 -0.102 RESID 19 (R): N 123.288 123.288 122.562 0.726 RESID 19 (R): HA 4.151 4.151 4.493 -0.342 RESID 19 (R): C 176.556 176.556 176.022 0.534 RESID 19 (R): CA 61.133 61.133 59.809 1.324 RESID 19 (R): CB 28.258 28.258 28.301 -0.043 RESID 19 (R): H 7.152 7.152 7.520 -0.368 RESID 20 (P): HA 4.343 4.343 4.229 0.114 RESID 20 (P): CA 65.997 65.997 64.790 1.207 RESID 20 (P): CB 31.840 31.840 30.905 0.935 RESID 21 (V): N 105.802 105.802 110.682 -4.880 RESID 21 (V): HA 4.821 4.821 4.331 0.490 RESID 21 (V): C 176.261 176.261 176.668 -0.407 RESID 21 (V): CA 59.103 59.103 60.674 -1.571 RESID 21 (V): CB 30.856 30.856 31.813 -0.957 RESID 21 (V): H 7.352 7.352 7.338 0.014 RESID 22 (K): N 122.802 122.802 122.183 0.619 RESID 22 (K): HA 3.764 3.764 3.829 -0.066 RESID 22 (K): C 178.758 178.758 178.282 0.476 RESID 22 (K): CA 60.332 60.332 59.914 0.418 RESID 22 (K): CB 32.214 32.214 32.121 0.093 RESID 22 (K): H 7.640 7.640 7.951 -0.311 RESID 23 (A): N 120.067 120.067 121.092 -1.025 RESID 23 (A): HA 4.075 4.075 4.064 0.011 RESID 23 (A): C 180.998 180.998 179.309 1.689 RESID 23 (A): CA 55.159 55.159 55.020 0.139 RESID 23 (A): CB 17.914 17.914 17.992 -0.078 RESID 23 (A): H 8.571 8.571 8.414 0.157 RESID 24 (A): N 121.068 121.068 121.001 0.067 RESID 24 (A): HA 4.162 4.162 3.974 0.188 RESID 24 (A): C 180.271 180.271 179.553 0.718 RESID 24 (A): CA 54.756 54.756 54.487 0.269 RESID 24 (A): CB 18.193 18.193 18.218 -0.025 RESID 24 (A): H 7.320 7.320 7.873 -0.553 RESID 25 (L): N 117.214 117.214 119.283 -2.069 RESID 25 (L): HA 3.711 3.711 3.804 -0.093 RESID 25 (L): C 179.524 179.524 179.389 0.135 RESID 25 (L): CA 57.951 57.951 58.209 -0.258 RESID 25 (L): CB 40.630 40.630 41.760 -1.130 RESID 25 (L): H 7.698 7.698 8.626 -0.928 RESID 26 (K): N 116.336 116.336 117.762 -1.426 RESID 26 (K): HA 4.163 4.163 4.127 0.036 RESID 26 (K): C 179.308 179.308 179.174 0.134 RESID 26 (K): CA 58.414 58.414 59.139 -0.725 RESID 26 (K): CB 32.166 32.166 32.444 -0.278 RESID 26 (K): H 7.675 7.675 7.931 -0.256 RESID 27 (Q): N 116.118 116.118 118.678 -2.560 RESID 27 (Q): HA 4.275 4.275 4.206 0.069 RESID 27 (Q): C 178.679 178.679 177.933 0.746 RESID 27 (Q): CA 56.807 56.807 58.299 -1.492 RESID 27 (Q): CB 30.020 30.020 28.586 1.434 RESID 27 (Q): H 7.520 7.520 8.155 -0.635 RESID 28 (L): N 121.335 121.335 117.859 3.476 RESID 28 (L): HA 4.153 4.153 4.227 -0.074 RESID 28 (L): C 178.168 178.168 179.074 -0.906 RESID 28 (L): CA 58.042 58.042 57.227 0.815 RESID 28 (L): CB 41.911 41.911 42.413 -0.503 RESID 28 (L): H 7.506 7.506 8.202 -0.696 RESID 29 (D): N 117.486 117.486 120.346 -2.860 RESID 29 (D): HA 4.914 4.914 4.547 0.367 RESID 29 (D): C 176.772 176.772 176.703 0.069 RESID 29 (D): CA 54.126 54.126 56.877 -2.751 RESID 29 (D): CB 42.715 42.715 41.936 0.779 RESID 29 (D): H 8.120 8.120 7.816 0.304 RESID 30 (R): N 119.107 119.107 119.066 0.041 RESID 30 (R): HA 4.761 4.761 4.853 -0.092 RESID 30 (R): C 173.824 173.824 173.871 -0.047 RESID 30 (R): CA 53.231 53.231 52.775 0.456 RESID 30 (R): CB 31.311 31.311 31.988 -0.677 RESID 30 (R): H 7.701 7.701 8.256 -0.555 RESID 31 (P): HA 4.266 4.266 4.631 -0.365 RESID 31 (P): CA 62.945 62.945 62.362 0.583 RESID 31 (P): CB 32.014 32.014 32.352 -0.338 RESID 32 (E): N 122.391 122.391 121.653 0.738 RESID 32 (E): HA 4.188 4.188 4.263 -0.075 RESID 32 (E): C 177.401 177.401 175.932 1.469 RESID 32 (E): CA 56.389 56.389 56.604 -0.215 RESID 32 (E): CB 30.188 30.188 30.524 -0.336 RESID 32 (E): H 8.454 8.454 8.511 -0.057 RESID 33 (K): N 123.127 123.127 119.474 3.653 RESID 33 (K): HA 4.176 4.176 4.754 -0.578 RESID 33 (K): C 178.482 178.482 177.828 0.654 RESID 33 (K): CA 57.127 57.127 56.136 0.991 RESID 33 (K): CB 32.640 32.640 33.228 -0.588 RESID 33 (K): H 8.338 8.338 8.499 -0.161 RESID 34 (G): N 109.507 109.507 110.247 -0.740 RESID 34 (G): C 175.475 175.475 173.725 1.750 RESID 34 (G): CA 45.318 45.318 45.470 -0.152 RESID 34 (G): H 8.643 8.643 8.614 0.029 RESID 35 (L): N 120.392 120.392 120.809 -0.417 RESID 35 (L): HA 4.515 4.515 4.690 -0.175 RESID 35 (L): C 178.797 178.797 175.997 2.800 RESID 35 (L): CA 54.449 54.449 52.549 1.900 RESID 35 (L): CB 43.116 43.116 44.978 -1.862 RESID 35 (L): H 7.480 7.480 7.364 0.116 RESID 36 (S): N 118.629 118.629 115.672 2.957 RESID 36 (S): HA 4.471 4.471 4.675 -0.204 RESID 36 (S): C 175.632 175.632 175.130 0.502 RESID 36 (S): CA 57.814 57.814 57.629 0.185 RESID 36 (S): CB 64.678 64.678 64.806 -0.128 RESID 36 (S): H 8.838 8.838 8.137 0.701 RESID 37 (E): N 122.722 122.722 122.378 0.344 RESID 37 (E): HA 4.014 4.014 4.011 0.003 RESID 37 (E): C 179.976 179.976 178.924 1.052 RESID 37 (E): CA 60.578 60.578 60.532 0.046 RESID 37 (E): CB 29.349 29.349 29.509 -0.160 RESID 37 (E): H 9.018 9.018 8.990 0.028 RESID 38 (R): N 118.418 118.418 119.246 -0.828 RESID 38 (R): HA 4.113 4.113 4.114 -0.001 RESID 38 (R): C 180.212 180.212 178.662 1.550 RESID 38 (R): CA 59.448 59.448 59.047 0.401 RESID 38 (R): CB 29.807 29.807 30.094 -0.287 RESID 38 (R): H 8.509 8.509 8.383 0.126 RESID 39 (E): N 119.730 119.730 120.002 -0.272 RESID 39 (E): HA 4.090 4.090 3.998 0.092 RESID 39 (E): C 180.529 180.529 179.212 1.317 RESID 39 (E): CA 58.893 58.893 59.702 -0.809 RESID 39 (E): CB 30.557 30.557 29.112 1.445 RESID 39 (E): H 7.761 7.761 7.834 -0.073 RESID 40 (Q): N 121.665 121.665 118.949 2.716 RESID 40 (Q): HA 4.044 4.044 4.084 -0.040 RESID 40 (Q): C 179.760 179.760 178.658 1.102 RESID 40 (Q): CA 59.370 59.370 59.078 0.292 RESID 40 (Q): CB 28.488 28.488 28.639 -0.151 RESID 40 (Q): H 8.871 8.871 8.509 0.362 RESID 41 (L): N 121.002 121.002 120.981 0.021 RESID 41 (L): HA 4.227 4.227 4.035 0.192 RESID 41 (L): C 180.841 180.841 179.201 1.640 RESID 41 (L): CA 58.290 58.290 58.078 0.213 RESID 41 (L): CB 41.601 41.601 41.322 0.279 RESID 41 (L): H 8.140 8.140 8.436 -0.296 RESID 42 (E): N 119.818 119.818 117.731 2.087 RESID 42 (E): HA 4.234 4.234 3.968 0.266 RESID 42 (E): C 179.603 179.603 178.863 0.740 RESID 42 (E): CA 58.910 58.910 59.912 -1.002 RESID 42 (E): CB 28.967 28.967 29.698 -0.731 RESID 42 (E): H 7.894 7.894 8.546 -0.652 RESID 43 (H): N 119.964 119.964 119.827 0.137 RESID 43 (H): HA 4.421 4.421 4.256 0.165 RESID 43 (H): C 179.140 179.140 177.701 1.439 RESID 43 (H): CA 59.813 59.813 59.102 0.711 RESID 43 (H): CB 29.444 29.444 30.240 -0.796 RESID 43 (H): H 8.437 8.437 8.630 -0.193 RESID 44 (T): N 117.768 117.768 115.735 2.033 RESID 44 (T): HA 3.884 3.884 3.963 -0.079 RESID 44 (T): C 179.008 179.008 176.978 2.030 RESID 44 (T): CA 67.603 67.603 67.223 0.380 RESID 44 (T): CB 68.981 68.981 68.252 0.729 RESID 44 (T): H 8.589 8.589 8.261 0.328 RESID 45 (R): N 121.750 121.750 121.680 0.070 RESID 45 (R): HA 3.879 3.879 4.160 -0.281 RESID 45 (R): C 178.817 178.817 178.943 -0.126 RESID 45 (R): CA 60.859 60.859 59.339 1.520 RESID 45 (R): CB 30.716 30.716 29.629 1.087 RESID 45 (R): H 8.255 8.255 7.811 0.444 RESID 46 (Q): N 116.576 116.576 119.826 -3.250 RESID 46 (Q): HA 4.024 4.024 4.139 -0.115 RESID 46 (Q): C 181.018 181.018 178.552 2.466 RESID 46 (Q): CA 59.575 59.575 58.931 0.644 RESID 46 (Q): CB 27.755 27.755 28.437 -0.682 RESID 46 (Q): H 8.328 8.328 8.672 -0.344 RESID 47 (C): N 118.569 118.569 119.021 -0.452 RESID 47 (C): HA 4.083 4.083 4.135 -0.052 RESID 47 (C): C 177.244 177.244 177.219 0.025 RESID 47 (C): CA 64.104 64.104 63.519 0.585 RESID 47 (C): CB 27.063 27.063 26.469 0.594 RESID 47 (C): H 8.029 8.029 8.863 -0.834 RESID 48 (L): N 119.873 119.873 122.236 -2.363 RESID 48 (L): HA 4.069 4.069 4.085 -0.016 RESID 48 (L): C 179.839 179.839 178.786 1.053 RESID 48 (L): CA 58.313 58.313 58.398 -0.085 RESID 48 (L): CB 42.225 42.225 41.902 0.323 RESID 48 (L): H 8.539 8.539 8.298 0.241 RESID 49 (I): N 119.523 119.523 115.884 3.639 RESID 49 (I): HA 3.970 3.970 4.082 -0.112 RESID 49 (I): C 178.188 178.188 177.886 0.302 RESID 49 (I): CA 66.211 66.211 65.297 0.914 RESID 49 (I): CB 37.995 37.995 37.486 0.509 RESID 49 (I): H 8.516 8.516 8.553 -0.037 RESID 50 (K): N 118.622 118.622 120.278 -1.656 RESID 50 (K): HA 4.193 4.193 4.176 0.017 RESID 50 (K): C 181.391 181.391 179.302 2.089 RESID 50 (K): CA 59.547 59.547 59.642 -0.095 RESID 50 (K): CB 32.590 32.590 32.109 0.481 RESID 50 (K): H 7.522 7.522 8.208 -0.686 RESID 51 (I): N 119.288 119.288 120.777 -1.489 RESID 51 (I): HA 3.449 3.449 3.606 -0.157 RESID 51 (I): C 178.384 178.384 177.680 0.704 RESID 51 (I): CA 65.767 65.767 65.801 -0.034 RESID 51 (I): CB 38.980 38.980 37.859 1.121 RESID 51 (I): H 8.107 8.107 8.432 -0.325 RESID 52 (G): N 108.211 108.211 106.546 1.665 RESID 52 (G): C 178.168 178.168 174.908 3.260 RESID 52 (G): CA 47.064 47.064 46.510 0.555 RESID 52 (G): H 9.224 9.224 8.054 1.170 RESID 53 (D): N 124.013 124.013 122.891 1.122 RESID 53 (D): HA 4.534 4.534 4.371 0.163 RESID 53 (D): C 179.976 179.976 178.081 1.895 RESID 53 (D): CA 57.628 57.628 57.565 0.063 RESID 53 (D): CB 39.282 39.282 41.169 -1.887 RESID 53 (D): H 9.091 9.091 8.279 0.812 RESID 54 (H): N 121.598 121.598 118.435 3.163 RESID 54 (H): HA 4.406 4.406 4.241 0.165 RESID 54 (H): C 178.982 178.982 177.930 1.052 RESID 54 (H): CA 60.460 60.460 59.969 0.491 RESID 54 (H): CB 31.567 31.567 29.693 1.874 RESID 54 (H): H 7.664 7.664 7.904 -0.240 RESID 55 (I): N 121.892 121.892 121.318 0.574 RESID 55 (I): HA 3.184 3.184 3.454 -0.270 RESID 55 (I): C 178.188 178.188 177.644 0.544 RESID 55 (I): CA 67.677 67.677 65.751 1.926 RESID 55 (I): CB 37.244 37.244 37.480 -0.236 RESID 55 (I): H 8.255 8.255 8.296 -0.041 RESID 56 (T): N 115.458 115.458 116.233 -0.775 RESID 56 (T): HA 3.759 3.759 3.852 -0.093 RESID 56 (T): C 180.195 180.195 176.969 3.226 RESID 56 (T): CA 67.551 67.551 66.943 0.608 RESID 56 (T): CB 68.756 68.756 68.608 0.148 RESID 56 (T): H 8.047 8.047 7.759 0.288 RESID 57 (E): N 121.544 121.544 120.984 0.560 RESID 57 (E): HA 3.954 3.954 4.023 -0.069 RESID 57 (E): C 180.979 180.979 178.654 2.325 RESID 57 (E): CA 59.379 59.379 59.470 -0.091 RESID 57 (E): CB 28.740 28.740 29.206 -0.466 RESID 57 (E): H 7.591 7.591 8.550 -0.959 RESID 58 (C): N 118.970 118.970 117.487 1.483 RESID 58 (C): HA 3.940 3.940 4.026 -0.086 RESID 58 (C): C 178.089 178.089 177.227 0.862 RESID 58 (C): CA 63.222 63.222 62.537 0.685 RESID 58 (C): CB 26.562 26.562 27.006 -0.444 RESID 58 (C): H 8.206 8.206 7.499 0.707 RESID 59 (L): N 116.873 116.873 120.597 -3.724 RESID 59 (L): HA 4.251 4.251 4.065 0.186 RESID 59 (L): C 179.033 179.033 178.905 0.128 RESID 59 (L): CA 56.039 56.039 57.446 -1.407 RESID 59 (L): CB 41.037 41.037 41.569 -0.532 RESID 59 (L): H 7.726 7.726 8.177 -0.451 RESID 60 (K): N 117.911 117.911 118.267 -0.356 RESID 60 (K): HA 4.131 4.131 4.003 0.128 RESID 60 (K): C 177.912 177.912 177.352 0.560 RESID 60 (K): CA 58.537 58.537 58.852 -0.315 RESID 60 (K): CB 32.390 32.390 31.874 0.516 RESID 60 (K): H 7.298 7.298 7.865 -0.567 RESID 61 (E): N 115.507 115.507 117.077 -1.570 RESID 61 (E): HA 3.889 3.889 3.930 -0.041 RESID 61 (E): C 176.576 176.576 176.871 -0.295 RESID 61 (E): CA 57.051 57.051 57.687 -0.636 RESID 61 (E): CB 29.734 29.734 29.720 0.014 RESID 61 (E): H 7.084 7.084 7.352 -0.268 RESID 62 (Y): N 118.581 118.581 118.069 0.512 RESID 62 (Y): HA 4.706 4.706 4.463 0.243 RESID 62 (Y): C 175.935 175.935 176.190 -0.255 RESID 62 (Y): CA 57.147 57.147 58.361 -1.214 RESID 62 (Y): CB 40.385 40.385 38.927 1.458 RESID 62 (Y): H 7.387 7.387 7.224 0.163 RESID 63 (T): N 109.064 109.064 112.367 -3.303 RESID 63 (T): HA 4.507 4.507 4.329 0.178 RESID 63 (T): C 175.888 175.888 175.200 0.688 RESID 63 (T): CA 61.684 61.684 62.109 -0.425 RESID 63 (T): CB 70.092 70.092 69.868 0.224 RESID 63 (T): H 8.471 8.471 8.306 0.165 RESID 64 (N): N 123.204 123.204 121.289 1.915 RESID 64 (N): HA 5.171 5.171 4.943 0.228 RESID 64 (N): C 175.495 175.495 175.680 -0.185 RESID 64 (N): CA 51.137 51.137 51.843 -0.706 RESID 64 (N): CB 39.680 39.680 38.973 0.707 RESID 64 (N): H 7.993 7.993 8.285 -0.292 RESID 65 (P): HA 4.270 4.270 4.368 -0.098 RESID 65 (P): CA 65.692 65.692 65.443 0.249 RESID 65 (P): CB 32.399 32.399 32.133 0.266 RESID 66 (E): N 118.060 118.060 118.852 -0.792 RESID 66 (E): HA 4.132 4.132 3.903 0.229 RESID 66 (E): C 180.409 180.409 178.569 1.840 RESID 66 (E): CA 59.374 59.374 60.516 -1.142 RESID 66 (E): CB 28.803 28.803 29.059 -0.256 RESID 66 (E): H 8.297 8.297 8.751 -0.454 RESID 67 (Q): N 120.531 120.531 118.585 1.946 RESID 67 (Q): HA 4.167 4.167 3.973 0.194 RESID 67 (Q): C 179.072 179.072 178.781 0.291 RESID 67 (Q): CA 58.828 58.828 58.901 -0.073 RESID 67 (Q): CB 29.243 29.243 28.616 0.627 RESID 67 (Q): H 7.738 7.738 7.671 0.067 RESID 68 (I): N 119.632 119.632 118.098 1.534 RESID 68 (I): HA 3.548 3.548 3.847 -0.299 RESID 68 (I): C 178.109 178.109 177.867 0.242 RESID 68 (I): CA 66.597 66.597 65.269 1.328 RESID 68 (I): CB 38.939 38.939 37.409 1.530 RESID 68 (I): H 7.956 7.956 8.221 -0.265 RESID 69 (K): N 117.236 117.236 120.094 -2.858 RESID 69 (K): HA 3.929 3.929 3.910 0.019 RESID 69 (K): C 180.271 180.271 178.928 1.343 RESID 69 (K): CA 59.921 59.921 59.234 0.687 RESID 69 (K): CB 32.607 32.607 32.080 0.527 RESID 69 (K): H 7.665 7.665 7.889 -0.224 RESID 70 (Q): N 118.748 118.748 118.995 -0.247 RESID 70 (Q): HA 3.855 3.855 4.031 -0.176 RESID 70 (Q): C 179.131 179.131 178.218 0.913 RESID 70 (Q): CA 58.252 58.252 58.774 -0.522 RESID 70 (Q): CB 28.677 28.677 28.231 0.446 RESID 70 (Q): H 7.787 7.787 8.021 -0.234 RESID 71 (W): N 118.896 118.896 120.277 -1.381 RESID 71 (W): HA 4.043 4.043 4.208 -0.165 RESID 71 (W): C 178.679 178.679 178.681 -0.002 RESID 71 (W): CA 61.949 61.949 59.736 2.213 RESID 71 (W): CB 28.244 28.244 29.232 -0.988 RESID 71 (W): H 8.374 8.374 8.450 -0.076 RESID 72 (R): N 122.698 122.698 119.075 3.623 RESID 72 (R): HA 3.819 3.819 4.182 -0.363 RESID 72 (R): C 178.561 178.561 177.253 1.308 RESID 72 (R): CA 61.032 61.032 58.292 2.740 RESID 72 (R): CB 30.269 30.269 29.783 0.486 RESID 72 (R): H 8.808 8.808 8.362 0.446 RESID 73 (K): N 116.946 116.946 118.587 -1.641 RESID 73 (K): HA 4.180 4.180 4.467 -0.287 RESID 73 (K): C 179.622 179.622 178.620 1.002 RESID 73 (K): CA 59.535 59.535 58.841 0.694 RESID 73 (K): CB 31.715 31.715 33.011 -1.296 RESID 73 (K): H 7.380 7.380 7.825 -0.445 RESID 74 (N): N 116.434 116.434 120.446 -4.012 RESID 74 (N): HA 4.277 4.277 4.473 -0.196 RESID 74 (N): C 178.148 178.148 177.846 0.302 RESID 74 (N): CA 55.863 55.863 56.063 -0.200 RESID 74 (N): CB 38.034 38.034 38.121 -0.087 RESID 74 (N): H 8.309 8.309 8.443 -0.134 RESID 75 (L): N 118.967 118.967 121.358 -2.391 RESID 75 (L): HA 4.125 4.125 4.111 0.014 RESID 75 (L): C 180.251 180.251 178.627 1.624 RESID 75 (L): CA 58.827 58.827 59.364 -0.537 RESID 75 (L): CB 40.984 40.984 41.482 -0.498 RESID 75 (L): H 8.635 8.635 8.580 0.055 RESID 76 (W): N 118.544 118.544 119.001 -0.457 RESID 76 (W): HA 4.579 4.579 4.286 0.293 RESID 76 (W): C 180.900 180.900 179.211 1.689 RESID 76 (W): CA 61.416 61.416 59.999 1.417 RESID 76 (W): CB 29.098 29.098 29.453 -0.355 RESID 76 (W): H 8.006 8.006 7.874 0.132 RESID 77 (I): N 121.982 121.982 119.029 2.953 RESID 77 (I): HA 3.831 3.831 3.813 0.018 RESID 77 (I): C 181.254 181.254 178.569 2.685 RESID 77 (I): CA 66.041 66.041 65.105 0.937 RESID 77 (I): CB 37.350 37.350 37.935 -0.585 RESID 77 (I): H 8.893 8.893 8.559 0.334 RESID 78 (F): N 123.458 123.458 123.216 0.242 RESID 78 (F): HA 4.044 4.044 4.051 -0.007 RESID 78 (F): C 177.618 177.618 177.213 0.405 RESID 78 (F): CA 63.080 63.080 61.497 1.583 RESID 78 (F): CB 38.710 38.710 38.775 -0.065 RESID 78 (F): H 8.753 8.753 8.348 0.405 RESID 79 (V): N 117.726 117.726 119.422 -1.696 RESID 79 (V): HA 3.479 3.479 3.484 -0.005 RESID 79 (V): C 178.876 178.876 178.383 0.493 RESID 79 (V): CA 66.813 66.813 66.124 0.689 RESID 79 (V): CB 31.572 31.572 30.733 0.839 RESID 79 (V): H 8.232 8.232 8.367 -0.135 RESID 80 (S): N 114.568 114.568 114.021 0.547 RESID 80 (S): HA 4.339 4.339 4.354 -0.015 RESID 80 (S): C 176.261 176.261 176.009 0.252 RESID 80 (S): CA 61.337 61.337 60.476 0.861 RESID 80 (S): CB 62.712 62.712 62.636 0.076 RESID 80 (S): H 8.353 8.353 8.221 0.132 RESID 81 (K): N 121.180 121.180 121.707 -0.527 RESID 81 (K): HA 4.198 4.198 4.153 0.045 RESID 81 (K): C 178.305 178.305 178.358 -0.053 RESID 81 (K): CA 57.104 57.104 57.878 -0.774 RESID 81 (K): CB 30.659 30.659 32.738 -2.079 RESID 81 (K): H 7.481 7.481 7.484 -0.003 RESID 82 (F): N 117.950 117.950 119.514 -1.564 RESID 82 (F): HA 4.397 4.397 4.643 -0.246 RESID 82 (F): C 174.787 174.787 174.931 -0.144 RESID 82 (F): CA 58.398 58.398 57.789 0.609 RESID 82 (F): CB 38.937 38.937 37.475 1.462 RESID 82 (F): H 8.256 8.256 7.991 0.265 RESID 83 (T): N 109.995 109.995 111.394 -1.399 RESID 83 (T): HA 4.988 4.988 4.790 0.198 RESID 83 (T): C 174.138 174.138 173.632 0.506 RESID 83 (T): CA 59.609 59.609 60.015 -0.406 RESID 83 (T): CB 71.080 71.080 70.450 0.630 RESID 83 (T): H 7.665 7.665 7.382 0.283 RESID 84 (E): N 119.416 119.416 120.896 -1.480 RESID 84 (E): HA 4.395 4.395 4.336 0.059 RESID 84 (E): C 177.912 177.912 176.417 1.495 RESID 84 (E): CA 56.496 56.496 57.538 -1.042 RESID 84 (E): CB 29.522 29.522 30.105 -0.583 RESID 84 (E): H 8.409 8.409 8.804 -0.395 RESID 85 (F): N 120.265 120.265 120.769 -0.504 RESID 85 (F): HA 4.891 4.891 4.506 0.385 RESID 85 (F): C 175.809 175.809 174.988 0.821 RESID 85 (F): CA 56.109 56.109 57.911 -1.802 RESID 85 (F): CB 41.188 41.188 39.490 1.698 RESID 85 (F): H 8.210 8.210 7.916 0.294 RESID 86 (D): N 118.128 118.128 124.273 -6.145 RESID 86 (D): HA 4.736 4.736 4.576 0.160 RESID 86 (D): C 176.986 176.986 177.509 -0.523 RESID 86 (D): CA 53.183 53.183 55.672 -2.489 RESID 86 (D): CB 42.533 42.533 42.428 0.105 RESID 86 (D): H 8.119 8.119 8.695 -0.576 RESID 87 (A): N 121.912 121.912 124.906 -2.994 RESID 87 (A): HA 3.989 3.989 4.011 -0.022 RESID 87 (A): C 180.378 180.378 179.347 1.031 RESID 87 (A): CA 56.075 56.075 55.434 0.641 RESID 87 (A): CB 20.207 20.207 18.930 1.278 RESID 87 (A): H 8.757 8.757 8.362 0.395 RESID 88 (R): N 117.072 117.072 116.414 0.658 RESID 88 (R): HA 3.956 3.956 4.060 -0.104 RESID 88 (R): C 179.975 179.975 178.031 1.944 RESID 88 (R): CA 59.252 59.252 58.727 0.524 RESID 88 (R): CB 29.613 29.613 29.967 -0.354 RESID 88 (R): H 8.147 8.147 8.623 -0.476 RESID 89 (K): N 121.809 121.809 119.654 2.155 RESID 89 (K): HA 3.909 3.909 4.121 -0.212 RESID 89 (K): C 179.505 179.505 178.828 0.677 RESID 89 (K): CA 58.986 58.986 58.246 0.740 RESID 89 (K): CB 32.334 32.334 32.363 -0.029 RESID 89 (K): H 8.022 8.022 7.773 0.249 RESID 90 (L): N 118.429 118.429 120.792 -2.363 RESID 90 (L): HA 3.744 3.744 3.747 -0.003 RESID 90 (L): C 178.069 178.069 177.839 0.230 RESID 90 (L): CA 58.043 58.043 58.220 -0.177 RESID 90 (L): CB 42.462 42.462 41.739 0.723 RESID 90 (L): H 8.139 8.139 8.789 -0.650 RESID 91 (H): N 117.214 117.214 117.271 -0.057 RESID 91 (H): HA 3.979 3.979 3.596 0.383 RESID 91 (H): C 178.069 178.069 177.238 0.831 RESID 91 (H): CA 58.178 58.178 58.385 -0.207 RESID 91 (H): CB 29.428 29.428 28.887 0.541 RESID 91 (H): H 7.379 7.379 7.358 0.021 RESID 92 (K): N 118.466 118.466 119.108 -0.642 RESID 92 (K): HA 3.635 3.635 3.853 -0.218 RESID 92 (K): C 180.310 180.310 178.961 1.349 RESID 92 (K): CA 59.924 59.924 59.104 0.820 RESID 92 (K): CB 32.365 32.365 32.270 0.095 RESID 92 (K): H 7.599 7.599 7.562 0.037 RESID 93 (L): N 120.752 120.752 122.194 -1.442 RESID 93 (L): HA 3.983 3.983 3.825 0.158 RESID 93 (L): C 181.269 181.269 178.366 2.903 RESID 93 (L): CA 58.000 58.000 58.348 -0.348 RESID 93 (L): CB 42.339 42.339 41.648 0.691 RESID 93 (L): H 8.351 8.351 8.144 0.207 RESID 94 (Y): N 122.311 122.311 119.730 2.581 RESID 94 (Y): HA 4.136 4.136 4.052 0.084 RESID 94 (Y): C 176.789 176.789 177.501 -0.712 RESID 94 (Y): CA 61.300 61.300 61.344 -0.044 RESID 94 (Y): CB 38.578 38.578 38.390 0.188 RESID 94 (Y): H 8.290 8.290 8.778 -0.488 RESID 95 (K): N 117.851 117.851 118.842 -0.991 RESID 95 (K): HA 3.426 3.426 3.532 -0.106 RESID 95 (K): C 180.684 180.684 178.633 2.051 RESID 95 (K): CA 59.379 59.379 59.618 -0.239 RESID 95 (K): CB 31.248 31.248 32.151 -0.903 RESID 95 (K): H 8.180 8.180 7.969 0.211 RESID 96 (H): N 117.611 117.611 118.707 -1.096 RESID 96 (H): HA 4.213 4.213 4.212 0.001 RESID 96 (H): C 178.266 178.266 176.982 1.284 RESID 96 (H): CA 59.274 59.274 59.872 -0.598 RESID 96 (H): CB 30.203 30.203 30.059 0.144 RESID 96 (H): H 8.049 8.049 8.025 0.024 RESID 97 (A): N 122.617 122.617 120.974 1.643 RESID 97 (A): HA 4.091 4.091 4.174 -0.083 RESID 97 (A): C 181.352 181.352 179.748 1.604 RESID 97 (A): CA 54.645 54.645 54.622 0.023 RESID 97 (A): CB 17.769 17.769 18.388 -0.619 RESID 97 (A): H 8.104 8.104 8.005 0.099 RESID 98 (I): N 111.626 111.626 118.826 -7.200 RESID 98 (I): HA 4.109 4.109 3.729 0.380 RESID 98 (I): C 178.561 178.561 176.989 1.572 RESID 98 (I): CA 62.730 62.730 63.164 -0.434 RESID 98 (I): CB 37.646 37.646 38.385 -0.739 RESID 98 (I): H 7.636 7.636 7.921 -0.285 RESID 99 (K): N 124.158 124.158 119.826 4.332 RESID 99 (K): HA 4.045 4.045 3.831 0.214 RESID 99 (K): C 179.111 179.111 179.506 -0.395 RESID 99 (K): CA 59.070 59.070 59.419 -0.349 RESID 99 (K): CB 32.172 32.172 32.057 0.115 RESID 99 (K): H 7.359 7.359 8.113 -0.754 RESID 100 (K): N 118.333 118.333 117.381 0.952 RESID 100 (K): HA 4.143 4.143 3.864 0.279 RESID 100 (K): C 179.111 179.111 178.370 0.741 RESID 100 (K): CA 57.212 57.212 58.849 -1.637 RESID 100 (K): CB 31.742 31.742 31.884 -0.142 RESID 100 (K): H 7.937 7.937 7.978 -0.041 RESID 101 (R): N 121.125 121.125 118.505 2.620 RESID 101 (R): HA 4.129 4.129 4.226 -0.097 RESID 101 (R): C 178.541 178.541 177.226 1.315 RESID 101 (R): CA 58.166 58.166 57.008 1.158 RESID 101 (R): CB 30.591 30.591 29.977 0.614 RESID 101 (R): H 7.895 7.895 7.865 0.030 RESID 102 (Q): N 119.756 119.756 118.059 1.697 RESID 102 (Q): HA 4.207 4.207 4.290 -0.083 RESID 102 (Q): C 178.129 178.129 174.708 3.421 RESID 102 (Q): CA 56.912 56.912 55.687 1.225 RESID 102 (Q): CB 28.921 28.921 29.946 -1.025 RESID 102 (Q): H 8.167 8.167 7.331 0.836 RESID 103 (E): N 120.553 120.553 120.131 0.422 RESID 103 (E): HA 4.200 4.200 4.228 -0.028 RESID 103 (E): C 178.286 178.286 175.988 2.298 RESID 103 (E): CA 57.505 57.505 57.032 0.473 RESID 103 (E): CB 29.924 29.924 29.990 -0.066 RESID 103 (E): H 8.189 8.189 8.556 -0.367 RESID 104 (S): N 115.381 115.381 119.788 -4.407 RESID 104 (S): HA 4.431 4.431 4.586 -0.155 RESID 104 (S): C 175.750 175.750 174.181 1.569 RESID 104 (S): CA 59.154 59.154 57.776 1.378 RESID 104 (S): CB 63.456 63.456 63.927 -0.471 RESID 104 (S): H 8.099 8.099 8.411 -0.312 RESID 105 (Q): N 121.635 121.635 124.775 -3.140 RESID 105 (Q): HA 4.335 4.335 4.163 0.172 RESID 105 (Q): C 177.008 177.008 174.815 2.193 RESID 105 (Q): CA 56.053 56.053 56.724 -0.671 RESID 105 (Q): CB 29.128 29.128 29.296 -0.168 RESID 105 (Q): H 8.170 8.170 8.367 -0.197 RESID 106 (Q): N 120.850 120.850 119.075 1.775 RESID 106 (Q): HA 4.331 4.331 4.384 -0.053 RESID 106 (Q): C 176.713 176.713 174.712 2.001 RESID 106 (Q): CA 55.951 55.951 54.769 1.182 RESID 106 (Q): CB 29.254 29.254 30.348 -1.094 RESID 106 (Q): H 8.281 8.281 8.368 -0.087 RESID 107 (N): N 120.271 120.271 119.991 0.280 RESID 107 (N): HA 4.790 4.790 4.712 0.078 RESID 107 (N): C 175.337 175.337 175.378 -0.041 RESID 107 (N): CA 53.353 53.353 53.449 -0.096 RESID 107 (N): CB 39.094 39.094 37.980 1.114 RESID 107 (N): H 8.434 8.434 8.401 0.033 N HA C CA CB H RESID 3 (L): 1.101 -0.094 2.306 0.873 1.161 0.612 RESID 4 (G): 0.352 ----- 0.562 0.436 ----- 0.507 RESID 5 (S): 0.124 -0.180 0.567 0.001 0.028 0.027 RESID 6 (L): -0.300 0.159 1.881 -0.594 0.649 -0.079 RESID 7 (D): -1.061 0.014 -1.058 -1.266 -1.208 0.024 RESID 8 (Q): -1.760 0.079 2.288 1.098 -0.255 0.044 RESID 9 (K): 2.063 -0.145 1.628 0.054 -0.066 0.152 RESID 10 (T): 1.723 -0.231 1.162 1.474 -0.727 0.569 RESID 11 (F): 2.220 -0.414 -0.230 2.131 0.483 0.477 RESID 12 (S): -1.327 -0.172 1.125 1.353 0.072 0.305 RESID 13 (I): 1.219 0.066 1.777 2.079 1.805 -0.295 RESID 14 (C): 0.617 -0.111 -0.312 2.001 -0.094 0.175 RESID 15 (K): -1.546 -0.686 1.337 0.826 0.438 1.096 RESID 16 (E): -1.410 0.063 1.995 0.213 -0.594 -0.670 RESID 17 (R): 1.034 -0.032 1.585 0.479 -0.533 0.307 RESID 18 (M): -6.009 -0.055 1.546 0.563 -0.258 -0.102 RESID 19 (R): 0.726 -0.342 0.534 1.324 -0.043 -0.368 RESID 20 (P): ----- 0.114 ----- 1.207 0.935 ----- RESID 21 (V): -4.880 0.490 -0.407 -1.571 -0.957 0.014 RESID 22 (K): 0.619 -0.066 0.476 0.418 0.093 -0.311 RESID 23 (A): -1.025 0.011 1.689 0.139 -0.078 0.157 RESID 24 (A): 0.067 0.188 0.718 0.269 -0.025 -0.553 RESID 25 (L): -2.069 -0.093 0.135 -0.258 -1.130 -0.928 RESID 26 (K): -1.426 0.036 0.134 -0.725 -0.278 -0.256 RESID 27 (Q): -2.560 0.069 0.746 -1.492 1.434 -0.635 RESID 28 (L): 3.476 -0.074 -0.906 0.815 -0.503 -0.696 RESID 29 (D): -2.860 0.367 0.069 -2.751 0.779 0.304 RESID 30 (R): 0.041 -0.092 -0.047 0.456 -0.677 -0.555 RESID 31 (P): ----- -0.365 ----- 0.583 -0.338 ----- RESID 32 (E): 0.738 -0.075 1.469 -0.215 -0.336 -0.057 RESID 33 (K): 3.653 -0.578 0.654 0.991 -0.588 -0.161 RESID 34 (G): -0.740 ----- 1.750 -0.152 ----- 0.029 RESID 35 (L): -0.417 -0.175 2.800 1.900 -1.862 0.116 RESID 36 (S): 2.957 -0.204 0.502 0.185 -0.128 0.701 RESID 37 (E): 0.344 0.003 1.052 0.046 -0.160 0.028 RESID 38 (R): -0.828 -0.001 1.550 0.401 -0.287 0.126 RESID 39 (E): -0.272 0.092 1.317 -0.809 1.445 -0.073 RESID 40 (Q): 2.716 -0.040 1.102 0.292 -0.151 0.362 RESID 41 (L): 0.021 0.192 1.640 0.213 0.279 -0.296 RESID 42 (E): 2.087 0.266 0.740 -1.002 -0.731 -0.652 RESID 43 (H): 0.137 0.165 1.439 0.711 -0.796 -0.193 RESID 44 (T): 2.033 -0.079 2.030 0.380 0.729 0.328 RESID 45 (R): 0.070 -0.281 -0.126 1.520 1.087 0.444 RESID 46 (Q): -3.250 -0.115 2.466 0.644 -0.682 -0.344 RESID 47 (C): -0.452 -0.052 0.025 0.585 0.594 -0.834 RESID 48 (L): -2.363 -0.016 1.053 -0.085 0.323 0.241 RESID 49 (I): 3.639 -0.112 0.302 0.914 0.509 -0.037 RESID 50 (K): -1.656 0.017 2.089 -0.095 0.481 -0.686 RESID 51 (I): -1.489 -0.157 0.704 -0.034 1.121 -0.325 RESID 52 (G): 1.665 ----- 3.260 0.555 ----- 1.170 RESID 53 (D): 1.122 0.163 1.895 0.063 -1.887 0.812 RESID 54 (H): 3.163 0.165 1.052 0.491 1.874 -0.240 RESID 55 (I): 0.574 -0.270 0.544 1.926 -0.236 -0.041 RESID 56 (T): -0.775 -0.093 3.226 0.608 0.148 0.288 RESID 57 (E): 0.560 -0.069 2.325 -0.091 -0.466 -0.959 RESID 58 (C): 1.483 -0.086 0.862 0.685 -0.444 0.707 RESID 59 (L): -3.724 0.186 0.128 -1.407 -0.532 -0.451 RESID 60 (K): -0.356 0.128 0.560 -0.315 0.516 -0.567 RESID 61 (E): -1.570 -0.041 -0.295 -0.636 0.014 -0.268 RESID 62 (Y): 0.512 0.243 -0.255 -1.214 1.458 0.163 RESID 63 (T): -3.303 0.178 0.688 -0.425 0.224 0.165 RESID 64 (N): 1.915 0.228 -0.185 -0.706 0.707 -0.292 RESID 65 (P): ----- -0.098 ----- 0.249 0.266 ----- RESID 66 (E): -0.792 0.229 1.840 -1.142 -0.256 -0.454 RESID 67 (Q): 1.946 0.194 0.291 -0.073 0.627 0.067 RESID 68 (I): 1.534 -0.299 0.242 1.328 1.530 -0.265 RESID 69 (K): -2.858 0.019 1.343 0.687 0.527 -0.224 RESID 70 (Q): -0.247 -0.176 0.913 -0.522 0.446 -0.234 RESID 71 (W): -1.381 -0.165 -0.002 2.213 -0.988 -0.076 RESID 72 (R): 3.623 -0.363 1.308 2.740 0.486 0.446 RESID 73 (K): -1.641 -0.287 1.002 0.694 -1.296 -0.445 RESID 74 (N): -4.012 -0.196 0.302 -0.200 -0.087 -0.134 RESID 75 (L): -2.391 0.014 1.624 -0.537 -0.498 0.055 RESID 76 (W): -0.457 0.293 1.689 1.417 -0.355 0.132 RESID 77 (I): 2.953 0.018 2.685 0.937 -0.585 0.334 RESID 78 (F): 0.242 -0.007 0.405 1.583 -0.065 0.405 RESID 79 (V): -1.696 -0.005 0.493 0.689 0.839 -0.135 RESID 80 (S): 0.547 -0.015 0.252 0.861 0.076 0.132 RESID 81 (K): -0.527 0.045 -0.053 -0.774 -2.079 -0.003 RESID 82 (F): -1.564 -0.246 -0.144 0.609 1.462 0.265 RESID 83 (T): -1.399 0.198 0.506 -0.406 0.630 0.283 RESID 84 (E): -1.480 0.059 1.495 -1.042 -0.583 -0.395 RESID 85 (F): -0.504 0.385 0.821 -1.802 1.698 0.294 RESID 86 (D): -6.145 0.160 -0.523 -2.489 0.105 -0.576 RESID 87 (A): -2.994 -0.022 1.031 0.641 1.278 0.395 RESID 88 (R): 0.658 -0.104 1.944 0.524 -0.354 -0.476 RESID 89 (K): 2.155 -0.212 0.677 0.740 -0.029 0.249 RESID 90 (L): -2.363 -0.003 0.230 -0.177 0.723 -0.650 RESID 91 (H): -0.057 0.383 0.831 -0.207 0.541 0.021 RESID 92 (K): -0.642 -0.218 1.349 0.820 0.095 0.037 RESID 93 (L): -1.442 0.158 2.903 -0.348 0.691 0.207 RESID 94 (Y): 2.581 0.084 -0.712 -0.044 0.188 -0.488 RESID 95 (K): -0.991 -0.106 2.051 -0.239 -0.903 0.211 RESID 96 (H): -1.096 0.001 1.284 -0.598 0.144 0.024 RESID 97 (A): 1.643 -0.083 1.604 0.023 -0.619 0.099 RESID 98 (I): -7.200 0.380 1.572 -0.434 -0.739 -0.285 RESID 99 (K): 4.332 0.214 -0.395 -0.349 0.115 -0.754 RESID 100 (K): 0.952 0.279 0.741 -1.637 -0.142 -0.041 RESID 101 (R): 2.620 -0.097 1.315 1.158 0.614 0.030 RESID 102 (Q): 1.697 -0.083 3.421 1.225 -1.025 0.836 RESID 103 (E): 0.422 -0.028 2.298 0.473 -0.066 -0.367 RESID 104 (S): -4.407 -0.155 1.569 1.378 -0.471 -0.312 RESID 105 (Q): -3.140 0.172 2.193 -0.671 -0.168 -0.197 RESID 106 (Q): 1.775 -0.053 2.001 1.182 -1.094 -0.087 RESID 107 (N): 0.280 0.078 -0.041 -0.096 1.114 0.033 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 102 Average Difference: 0.256 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 109 Average Difference: 0.018 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 103 Average Difference: -1.018 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 106 Average Difference: -0.229 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.790 ppm Count: 103 Average Difference: -0.043 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 102 Average Difference: 0.034 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.587 -0.142 RESID 2 (P): C 178.089 178.089 176.550 1.539 RESID 2 (P): CA 63.306 63.306 62.396 0.910 RESID 2 (P): CB 32.468 32.468 32.410 0.057 RESID 3 (L): N 122.239 122.239 117.675 4.564 RESID 3 (L): HA 4.297 4.297 4.008 0.289 RESID 3 (L): C 178.876 178.876 176.259 2.617 RESID 3 (L): CA 55.529 55.529 54.965 0.564 RESID 3 (L): CB 42.150 42.150 40.309 1.841 RESID 3 (L): H 8.522 8.522 8.594 -0.072 RESID 4 (G): N 109.572 109.572 109.481 0.091 RESID 4 (G): C 174.630 174.630 173.131 1.499 RESID 4 (G): CA 45.333 45.333 44.630 0.703 RESID 4 (G): H 8.349 8.349 7.823 0.526 RESID 5 (S): N 115.481 115.481 113.497 1.984 RESID 5 (S): HA 4.513 4.513 4.208 0.305 RESID 5 (S): C 174.667 174.667 173.658 1.009 RESID 5 (S): CA 57.801 57.801 58.214 -0.413 RESID 5 (S): CB 64.536 64.536 63.567 0.969 RESID 5 (S): H 8.119 8.119 8.076 0.043 RESID 6 (L): N 121.895 121.895 123.973 -2.078 RESID 6 (L): HA 4.654 4.654 4.304 0.350 RESID 6 (L): C 177.932 177.932 176.437 1.495 RESID 6 (L): CA 53.922 53.922 54.546 -0.624 RESID 6 (L): CB 44.606 44.606 41.099 3.507 RESID 6 (L): H 8.319 8.319 8.281 0.038 RESID 7 (D): N 121.978 121.978 125.035 -3.057 RESID 7 (D): HA 4.606 4.606 4.402 0.204 RESID 7 (D): C 176.477 176.477 177.371 -0.894 RESID 7 (D): CA 53.218 53.218 55.113 -1.895 RESID 7 (D): CB 40.958 40.958 43.088 -2.130 RESID 7 (D): H 8.318 8.318 8.017 0.301 RESID 8 (Q): N 119.885 119.885 122.113 -2.228 RESID 8 (Q): HA 4.086 4.086 4.059 0.027 RESID 8 (Q): C 179.710 179.710 178.490 1.220 RESID 8 (Q): CA 59.825 59.825 59.781 0.044 RESID 8 (Q): CB 28.484 28.484 28.782 -0.298 RESID 8 (Q): H 8.746 8.746 8.848 -0.102 RESID 9 (K): N 120.863 120.863 119.580 1.283 RESID 9 (K): HA 4.197 4.197 4.027 0.170 RESID 9 (K): C 180.333 180.333 178.796 1.537 RESID 9 (K): CA 59.374 59.374 60.226 -0.852 RESID 9 (K): CB 31.957 31.957 32.035 -0.078 RESID 9 (K): H 8.454 8.454 8.994 -0.540 RESID 10 (T): N 118.654 118.654 116.697 1.957 RESID 10 (T): HA 3.985 3.985 4.255 -0.270 RESID 10 (T): C 177.904 177.904 176.639 1.265 RESID 10 (T): CA 67.618 67.618 66.602 1.016 RESID 10 (T): CB 67.523 67.523 68.632 -1.109 RESID 10 (T): H 8.531 8.531 7.914 0.617 RESID 11 (F): N 123.876 123.876 122.652 1.224 RESID 11 (F): HA 3.994 3.994 4.209 -0.215 RESID 11 (F): C 177.676 177.676 177.095 0.581 RESID 11 (F): CA 63.219 63.219 62.465 0.754 RESID 11 (F): CB 39.346 39.346 39.030 0.316 RESID 11 (F): H 9.296 9.296 8.999 0.297 RESID 12 (S): N 114.219 114.219 116.177 -1.958 RESID 12 (S): HA 4.151 4.151 4.138 0.013 RESID 12 (S): C 177.922 177.922 176.750 1.172 RESID 12 (S): CA 62.899 62.899 62.948 -0.049 RESID 12 (S): CB 63.194 63.194 63.073 0.121 RESID 12 (S): H 8.306 8.306 8.261 0.045 RESID 13 (I): N 123.613 123.613 122.577 1.036 RESID 13 (I): HA 3.837 3.837 3.626 0.211 RESID 13 (I): C 179.563 179.563 177.539 2.024 RESID 13 (I): CA 65.100 65.100 65.348 -0.248 RESID 13 (I): CB 38.310 38.310 37.850 0.460 RESID 13 (I): H 7.897 7.897 8.282 -0.385 RESID 14 (C): N 118.125 118.125 118.896 -0.771 RESID 14 (C): HA 3.551 3.551 3.764 -0.213 RESID 14 (C): C 176.010 176.010 176.577 -0.567 RESID 14 (C): CA 64.572 64.572 63.872 0.700 RESID 14 (C): CB 26.721 26.721 25.984 0.737 RESID 14 (C): H 8.329 8.329 8.727 -0.398 RESID 15 (K): N 118.532 118.532 118.724 -0.192 RESID 15 (K): HA 3.149 3.149 3.421 -0.272 RESID 15 (K): C 179.846 179.846 177.425 2.421 RESID 15 (K): CA 59.732 59.732 58.792 0.940 RESID 15 (K): CB 32.092 32.092 32.281 -0.189 RESID 15 (K): H 8.025 8.025 7.687 0.338 RESID 16 (E): N 118.138 118.138 116.762 1.376 RESID 16 (E): HA 4.027 4.027 3.985 0.042 RESID 16 (E): C 180.959 180.959 179.238 1.721 RESID 16 (E): CA 59.142 59.142 58.686 0.456 RESID 16 (E): CB 29.113 29.113 29.813 -0.700 RESID 16 (E): H 7.403 7.403 7.555 -0.152 RESID 17 (R): N 117.969 117.969 116.930 1.039 RESID 17 (R): HA 4.063 4.063 4.010 0.053 RESID 17 (R): C 179.544 179.544 178.229 1.315 RESID 17 (R): CA 58.155 58.155 56.752 1.403 RESID 17 (R): CB 29.967 29.967 30.008 -0.041 RESID 17 (R): H 8.325 8.325 8.024 0.301 RESID 18 (M): N 113.332 113.332 118.708 -5.376 RESID 18 (M): HA 4.561 4.561 4.350 0.211 RESID 18 (M): C 176.890 176.890 175.081 1.809 RESID 18 (M): CA 53.377 53.377 54.575 -1.198 RESID 18 (M): CB 29.724 29.724 30.765 -1.041 RESID 18 (M): H 7.718 7.718 7.568 0.150 RESID 19 (R): N 123.288 123.288 120.465 2.823 RESID 19 (R): HA 4.151 4.151 4.553 -0.402 RESID 19 (R): C 176.556 176.556 176.135 0.421 RESID 19 (R): CA 61.133 61.133 58.392 2.741 RESID 19 (R): CB 28.258 28.258 28.429 -0.171 RESID 19 (R): H 7.152 7.152 7.584 -0.432 RESID 20 (P): HA 4.343 4.343 4.317 0.026 RESID 20 (P): CA 65.997 65.997 64.994 1.003 RESID 20 (P): CB 31.840 31.840 31.242 0.598 RESID 21 (V): N 105.802 105.802 112.019 -6.217 RESID 21 (V): HA 4.821 4.821 4.223 0.598 RESID 21 (V): C 176.261 176.261 176.322 -0.061 RESID 21 (V): CA 59.103 59.103 60.388 -1.285 RESID 21 (V): CB 30.856 30.856 31.043 -0.187 RESID 21 (V): H 7.352 7.352 7.733 -0.381 RESID 22 (K): N 122.802 122.802 122.183 0.619 RESID 22 (K): HA 3.764 3.764 3.733 0.031 RESID 22 (K): C 178.758 178.758 178.173 0.585 RESID 22 (K): CA 60.332 60.332 60.335 -0.003 RESID 22 (K): CB 32.214 32.214 32.002 0.212 RESID 22 (K): H 7.640 7.640 7.609 0.031 RESID 23 (A): N 120.067 120.067 121.849 -1.782 RESID 23 (A): HA 4.075 4.075 4.074 0.001 RESID 23 (A): C 180.998 180.998 179.498 1.500 RESID 23 (A): CA 55.159 55.159 55.072 0.087 RESID 23 (A): CB 17.914 17.914 17.936 -0.022 RESID 23 (A): H 8.571 8.571 8.334 0.237 RESID 24 (A): N 121.068 121.068 121.446 -0.378 RESID 24 (A): HA 4.162 4.162 4.063 0.099 RESID 24 (A): C 180.271 180.271 179.917 0.354 RESID 24 (A): CA 54.756 54.756 54.541 0.215 RESID 24 (A): CB 18.193 18.193 18.151 0.042 RESID 24 (A): H 7.320 7.320 7.657 -0.337 RESID 25 (L): N 117.214 117.214 118.794 -1.580 RESID 25 (L): HA 3.711 3.711 3.745 -0.034 RESID 25 (L): C 179.524 179.524 179.126 0.398 RESID 25 (L): CA 57.951 57.951 57.807 0.144 RESID 25 (L): CB 40.630 40.630 41.314 -0.684 RESID 25 (L): H 7.698 7.698 8.126 -0.428 RESID 26 (K): N 116.336 116.336 117.472 -1.136 RESID 26 (K): HA 4.163 4.163 4.051 0.112 RESID 26 (K): C 179.308 179.308 179.317 -0.009 RESID 26 (K): CA 58.414 58.414 59.434 -1.020 RESID 26 (K): CB 32.166 32.166 32.609 -0.443 RESID 26 (K): H 7.675 7.675 7.855 -0.180 RESID 27 (Q): N 116.118 116.118 118.119 -2.001 RESID 27 (Q): HA 4.275 4.275 4.259 0.016 RESID 27 (Q): C 178.679 178.679 178.551 0.128 RESID 27 (Q): CA 56.807 56.807 58.490 -1.683 RESID 27 (Q): CB 30.020 30.020 28.513 1.507 RESID 27 (Q): H 7.520 7.520 8.321 -0.801 RESID 28 (L): N 121.335 121.335 117.402 3.933 RESID 28 (L): HA 4.153 4.153 4.227 -0.074 RESID 28 (L): C 178.168 178.168 177.360 0.808 RESID 28 (L): CA 58.042 58.042 56.675 1.367 RESID 28 (L): CB 41.911 41.911 42.281 -0.370 RESID 28 (L): H 7.506 7.506 7.975 -0.469 RESID 29 (D): N 117.486 117.486 119.021 -1.535 RESID 29 (D): HA 4.914 4.914 4.799 0.115 RESID 29 (D): C 176.772 176.772 176.730 0.042 RESID 29 (D): CA 54.126 54.126 55.234 -1.108 RESID 29 (D): CB 42.715 42.715 43.070 -0.355 RESID 29 (D): H 8.120 8.120 8.049 0.071 RESID 30 (R): N 119.107 119.107 121.401 -2.294 RESID 30 (R): HA 4.761 4.761 4.945 -0.184 RESID 30 (R): C 173.824 173.824 174.381 -0.557 RESID 30 (R): CA 53.231 53.231 52.694 0.537 RESID 30 (R): CB 31.311 31.311 30.349 0.963 RESID 30 (R): H 7.701 7.701 8.562 -0.861 RESID 31 (P): HA 4.266 4.266 4.631 -0.365 RESID 31 (P): CA 62.945 62.945 62.598 0.347 RESID 31 (P): CB 32.014 32.014 32.515 -0.501 RESID 32 (E): N 122.391 122.391 120.057 2.334 RESID 32 (E): HA 4.188 4.188 4.170 0.018 RESID 32 (E): C 177.401 177.401 176.499 0.902 RESID 32 (E): CA 56.389 56.389 56.740 -0.351 RESID 32 (E): CB 30.188 30.188 30.242 -0.054 RESID 32 (E): H 8.454 8.454 8.255 0.199 RESID 33 (K): N 123.127 123.127 119.941 3.186 RESID 33 (K): HA 4.176 4.176 4.473 -0.297 RESID 33 (K): C 178.482 178.482 175.576 2.906 RESID 33 (K): CA 57.127 57.127 56.417 0.710 RESID 33 (K): CB 32.640 32.640 33.077 -0.437 RESID 33 (K): H 8.338 8.338 8.390 -0.052 RESID 34 (G): N 109.507 109.507 108.164 1.343 RESID 34 (G): C 175.475 175.475 174.660 0.815 RESID 34 (G): CA 45.318 45.318 44.927 0.391 RESID 34 (G): H 8.643 8.643 8.048 0.595 RESID 35 (L): N 120.392 120.392 121.000 -0.608 RESID 35 (L): HA 4.515 4.515 4.580 -0.065 RESID 35 (L): C 178.797 178.797 177.275 1.522 RESID 35 (L): CA 54.449 54.449 57.198 -2.749 RESID 35 (L): CB 43.116 43.116 42.208 0.908 RESID 35 (L): H 7.480 7.480 8.177 -0.697 RESID 36 (S): N 118.629 118.629 109.992 8.637 RESID 36 (S): HA 4.471 4.471 4.627 -0.156 RESID 36 (S): C 175.632 175.632 174.444 1.188 RESID 36 (S): CA 57.814 57.814 57.387 0.427 RESID 36 (S): CB 64.678 64.678 65.021 -0.343 RESID 36 (S): H 8.838 8.838 7.633 1.205 RESID 37 (E): N 122.722 122.722 121.786 0.936 RESID 37 (E): HA 4.014 4.014 4.005 0.009 RESID 37 (E): C 179.976 179.976 178.179 1.797 RESID 37 (E): CA 60.578 60.578 59.194 1.385 RESID 37 (E): CB 29.349 29.349 29.708 -0.359 RESID 37 (E): H 9.018 9.018 8.794 0.224 RESID 38 (R): N 118.418 118.418 119.224 -0.806 RESID 38 (R): HA 4.113 4.113 4.343 -0.230 RESID 38 (R): C 180.212 180.212 178.398 1.814 RESID 38 (R): CA 59.448 59.448 57.923 1.525 RESID 38 (R): CB 29.807 29.807 30.099 -0.292 RESID 38 (R): H 8.509 8.509 8.341 0.168 RESID 39 (E): N 119.730 119.730 119.833 -0.103 RESID 39 (E): HA 4.090 4.090 4.058 0.032 RESID 39 (E): C 180.529 180.529 178.809 1.720 RESID 39 (E): CA 58.893 58.893 59.516 -0.623 RESID 39 (E): CB 30.557 30.557 29.020 1.536 RESID 39 (E): H 7.761 7.761 8.604 -0.843 RESID 40 (Q): N 121.665 121.665 117.264 4.401 RESID 40 (Q): HA 4.044 4.044 4.211 -0.167 RESID 40 (Q): C 179.760 179.760 178.455 1.305 RESID 40 (Q): CA 59.370 59.370 57.867 1.504 RESID 40 (Q): CB 28.488 28.488 28.251 0.237 RESID 40 (Q): H 8.871 8.871 7.694 1.177 RESID 41 (L): N 121.002 121.002 120.517 0.485 RESID 41 (L): HA 4.227 4.227 4.065 0.162 RESID 41 (L): C 180.841 180.841 178.986 1.855 RESID 41 (L): CA 58.290 58.290 58.545 -0.255 RESID 41 (L): CB 41.601 41.601 41.820 -0.219 RESID 41 (L): H 8.140 8.140 7.478 0.662 RESID 42 (E): N 119.818 119.818 118.323 1.495 RESID 42 (E): HA 4.234 4.234 3.996 0.238 RESID 42 (E): C 179.603 179.603 179.099 0.504 RESID 42 (E): CA 58.910 58.910 59.179 -0.269 RESID 42 (E): CB 28.967 28.967 29.503 -0.536 RESID 42 (E): H 7.894 7.894 7.896 -0.002 RESID 43 (H): N 119.964 119.964 119.326 0.638 RESID 43 (H): HA 4.421 4.421 4.276 0.145 RESID 43 (H): C 179.140 179.140 177.558 1.582 RESID 43 (H): CA 59.813 59.813 60.803 -0.990 RESID 43 (H): CB 29.444 29.444 29.926 -0.482 RESID 43 (H): H 8.437 8.437 8.668 -0.231 RESID 44 (T): N 117.768 117.768 116.010 1.758 RESID 44 (T): HA 3.884 3.884 3.991 -0.107 RESID 44 (T): C 179.008 179.008 176.380 2.628 RESID 44 (T): CA 67.603 67.603 67.823 -0.220 RESID 44 (T): CB 68.981 68.981 68.444 0.537 RESID 44 (T): H 8.589 8.589 8.224 0.365 RESID 45 (R): N 121.750 121.750 121.229 0.521 RESID 45 (R): HA 3.879 3.879 4.049 -0.170 RESID 45 (R): C 178.817 178.817 178.399 0.418 RESID 45 (R): CA 60.859 60.859 59.235 1.624 RESID 45 (R): CB 30.716 30.716 29.020 1.696 RESID 45 (R): H 8.255 8.255 7.540 0.715 RESID 46 (Q): N 116.576 116.576 120.023 -3.447 RESID 46 (Q): HA 4.024 4.024 4.049 -0.025 RESID 46 (Q): C 181.018 181.018 178.621 2.397 RESID 46 (Q): CA 59.575 59.575 58.947 0.629 RESID 46 (Q): CB 27.755 27.755 28.006 -0.251 RESID 46 (Q): H 8.328 8.328 8.507 -0.179 RESID 47 (C): N 118.569 118.569 119.137 -0.568 RESID 47 (C): HA 4.083 4.083 3.980 0.103 RESID 47 (C): C 177.244 177.244 176.998 0.246 RESID 47 (C): CA 64.104 64.104 63.962 0.142 RESID 47 (C): CB 27.063 27.063 27.580 -0.517 RESID 47 (C): H 8.029 8.029 8.333 -0.304 RESID 48 (L): N 119.873 119.873 121.269 -1.396 RESID 48 (L): HA 4.069 4.069 3.879 0.190 RESID 48 (L): C 179.839 179.839 178.997 0.842 RESID 48 (L): CA 58.313 58.313 58.514 -0.201 RESID 48 (L): CB 42.225 42.225 42.169 0.056 RESID 48 (L): H 8.539 8.539 8.455 0.084 RESID 49 (I): N 119.523 119.523 116.164 3.359 RESID 49 (I): HA 3.970 3.970 4.035 -0.065 RESID 49 (I): C 178.188 178.188 177.779 0.409 RESID 49 (I): CA 66.211 66.211 65.362 0.849 RESID 49 (I): CB 37.995 37.995 37.620 0.375 RESID 49 (I): H 8.516 8.516 8.718 -0.202 RESID 50 (K): N 118.622 118.622 120.226 -1.604 RESID 50 (K): HA 4.193 4.193 4.131 0.062 RESID 50 (K): C 181.391 181.391 178.940 2.451 RESID 50 (K): CA 59.547 59.547 59.389 0.158 RESID 50 (K): CB 32.590 32.590 31.970 0.620 RESID 50 (K): H 7.522 7.522 7.917 -0.395 RESID 51 (I): N 119.288 119.288 119.841 -0.553 RESID 51 (I): HA 3.449 3.449 3.557 -0.108 RESID 51 (I): C 178.384 178.384 177.759 0.625 RESID 51 (I): CA 65.767 65.767 65.805 -0.038 RESID 51 (I): CB 38.980 38.980 37.829 1.151 RESID 51 (I): H 8.107 8.107 8.337 -0.230 RESID 52 (G): N 108.211 108.211 106.941 1.270 RESID 52 (G): C 178.168 178.168 175.058 3.110 RESID 52 (G): CA 47.064 47.064 46.429 0.635 RESID 52 (G): H 9.224 9.224 8.188 1.036 RESID 53 (D): N 124.013 124.013 123.307 0.706 RESID 53 (D): HA 4.534 4.534 4.374 0.160 RESID 53 (D): C 179.976 179.976 178.253 1.723 RESID 53 (D): CA 57.628 57.628 57.400 0.228 RESID 53 (D): CB 39.282 39.282 41.133 -1.851 RESID 53 (D): H 9.091 9.091 8.494 0.597 RESID 54 (H): N 121.598 121.598 118.659 2.939 RESID 54 (H): HA 4.406 4.406 4.247 0.159 RESID 54 (H): C 178.982 178.982 177.877 1.105 RESID 54 (H): CA 60.460 60.460 59.558 0.902 RESID 54 (H): CB 31.567 31.567 29.478 2.089 RESID 54 (H): H 7.664 7.664 8.239 -0.575 RESID 55 (I): N 121.892 121.892 121.226 0.666 RESID 55 (I): HA 3.184 3.184 3.392 -0.208 RESID 55 (I): C 178.188 178.188 177.604 0.584 RESID 55 (I): CA 67.677 67.677 65.903 1.774 RESID 55 (I): CB 37.244 37.244 37.221 0.023 RESID 55 (I): H 8.255 8.255 8.468 -0.213 RESID 56 (T): N 115.458 115.458 115.675 -0.217 RESID 56 (T): HA 3.759 3.759 3.896 -0.137 RESID 56 (T): C 180.195 180.195 177.078 3.117 RESID 56 (T): CA 67.551 67.551 66.772 0.779 RESID 56 (T): CB 68.756 68.756 68.243 0.513 RESID 56 (T): H 8.047 8.047 7.796 0.251 RESID 57 (E): N 121.544 121.544 119.830 1.714 RESID 57 (E): HA 3.954 3.954 4.123 -0.169 RESID 57 (E): C 180.979 180.979 177.722 3.257 RESID 57 (E): CA 59.379 59.379 58.217 1.162 RESID 57 (E): CB 28.740 28.740 29.222 -0.482 RESID 57 (E): H 7.591 7.591 8.432 -0.841 RESID 58 (C): N 118.970 118.970 118.503 0.467 RESID 58 (C): HA 3.940 3.940 4.083 -0.143 RESID 58 (C): C 178.089 178.089 176.661 1.428 RESID 58 (C): CA 63.222 63.222 62.045 1.177 RESID 58 (C): CB 26.562 26.562 28.593 -2.031 RESID 58 (C): H 8.206 8.206 7.464 0.742 RESID 59 (L): N 116.873 116.873 119.483 -2.610 RESID 59 (L): HA 4.251 4.251 3.965 0.286 RESID 59 (L): C 179.033 179.033 178.494 0.539 RESID 59 (L): CA 56.039 56.039 57.369 -1.330 RESID 59 (L): CB 41.037 41.037 41.079 -0.042 RESID 59 (L): H 7.726 7.726 8.347 -0.621 RESID 60 (K): N 117.911 117.911 117.080 0.831 RESID 60 (K): HA 4.131 4.131 4.027 0.104 RESID 60 (K): C 177.912 177.912 177.136 0.776 RESID 60 (K): CA 58.537 58.537 58.140 0.397 RESID 60 (K): CB 32.390 32.390 31.715 0.675 RESID 60 (K): H 7.298 7.298 7.879 -0.581 RESID 61 (E): N 115.507 115.507 119.386 -3.879 RESID 61 (E): HA 3.889 3.889 3.924 -0.035 RESID 61 (E): C 176.576 176.576 176.815 -0.239 RESID 61 (E): CA 57.051 57.051 58.018 -0.967 RESID 61 (E): CB 29.734 29.734 29.667 0.067 RESID 61 (E): H 7.084 7.084 7.669 -0.585 RESID 62 (Y): N 118.581 118.581 117.757 0.824 RESID 62 (Y): HA 4.706 4.706 4.504 0.202 RESID 62 (Y): C 175.935 175.935 176.551 -0.616 RESID 62 (Y): CA 57.147 57.147 57.749 -0.602 RESID 62 (Y): CB 40.385 40.385 38.983 1.402 RESID 62 (Y): H 7.387 7.387 7.058 0.329 RESID 63 (T): N 109.064 109.064 114.699 -5.635 RESID 63 (T): HA 4.507 4.507 4.287 0.220 RESID 63 (T): C 175.888 175.888 175.317 0.571 RESID 63 (T): CA 61.684 61.684 62.427 -0.743 RESID 63 (T): CB 70.092 70.092 69.239 0.853 RESID 63 (T): H 8.471 8.471 8.340 0.131 RESID 64 (N): N 123.204 123.204 121.040 2.164 RESID 64 (N): HA 5.171 5.171 4.786 0.385 RESID 64 (N): C 175.495 175.495 175.226 0.269 RESID 64 (N): CA 51.137 51.137 52.780 -1.643 RESID 64 (N): CB 39.680 39.680 38.511 1.169 RESID 64 (N): H 7.993 7.993 8.279 -0.286 RESID 65 (P): HA 4.270 4.270 4.269 0.001 RESID 65 (P): CA 65.692 65.692 65.671 0.021 RESID 65 (P): CB 32.399 32.399 32.145 0.254 RESID 66 (E): N 118.060 118.060 118.310 -0.250 RESID 66 (E): HA 4.132 4.132 3.962 0.170 RESID 66 (E): C 180.409 180.409 178.705 1.704 RESID 66 (E): CA 59.374 59.374 60.115 -0.741 RESID 66 (E): CB 28.803 28.803 29.145 -0.342 RESID 66 (E): H 8.297 8.297 8.728 -0.431 RESID 67 (Q): N 120.531 120.531 118.922 1.609 RESID 67 (Q): HA 4.167 4.167 4.015 0.152 RESID 67 (Q): C 179.072 179.072 178.791 0.281 RESID 67 (Q): CA 58.828 58.828 59.036 -0.208 RESID 67 (Q): CB 29.243 29.243 28.600 0.643 RESID 67 (Q): H 7.738 7.738 7.705 0.033 RESID 68 (I): N 119.632 119.632 118.293 1.339 RESID 68 (I): HA 3.548 3.548 3.951 -0.403 RESID 68 (I): C 178.109 178.109 177.982 0.127 RESID 68 (I): CA 66.597 66.597 65.145 1.452 RESID 68 (I): CB 38.939 38.939 37.471 1.468 RESID 68 (I): H 7.956 7.956 8.283 -0.327 RESID 69 (K): N 117.236 117.236 120.104 -2.868 RESID 69 (K): HA 3.929 3.929 3.942 -0.013 RESID 69 (K): C 180.271 180.271 178.822 1.449 RESID 69 (K): CA 59.921 59.921 59.301 0.620 RESID 69 (K): CB 32.607 32.607 32.018 0.589 RESID 69 (K): H 7.665 7.665 7.951 -0.286 RESID 70 (Q): N 118.748 118.748 119.455 -0.707 RESID 70 (Q): HA 3.855 3.855 4.087 -0.232 RESID 70 (Q): C 179.131 179.131 178.350 0.781 RESID 70 (Q): CA 58.252 58.252 58.751 -0.499 RESID 70 (Q): CB 28.677 28.677 28.157 0.520 RESID 70 (Q): H 7.787 7.787 8.210 -0.423 RESID 71 (W): N 118.896 118.896 120.461 -1.565 RESID 71 (W): HA 4.043 4.043 4.329 -0.286 RESID 71 (W): C 178.679 178.679 178.858 -0.179 RESID 71 (W): CA 61.949 61.949 60.630 1.319 RESID 71 (W): CB 28.244 28.244 29.386 -1.141 RESID 71 (W): H 8.374 8.374 8.631 -0.257 RESID 72 (R): N 122.698 122.698 120.034 2.664 RESID 72 (R): HA 3.819 3.819 3.984 -0.165 RESID 72 (R): C 178.561 178.561 178.321 0.240 RESID 72 (R): CA 61.032 61.032 60.082 0.950 RESID 72 (R): CB 30.269 30.269 30.285 -0.016 RESID 72 (R): H 8.808 8.808 8.585 0.223 RESID 73 (K): N 116.946 116.946 118.277 -1.331 RESID 73 (K): HA 4.180 4.180 4.249 -0.069 RESID 73 (K): C 179.622 179.622 178.776 0.846 RESID 73 (K): CA 59.535 59.535 59.689 -0.154 RESID 73 (K): CB 31.715 31.715 32.010 -0.295 RESID 73 (K): H 7.380 7.380 8.017 -0.637 RESID 74 (N): N 116.434 116.434 120.157 -3.723 RESID 74 (N): HA 4.277 4.277 4.539 -0.262 RESID 74 (N): C 178.148 178.148 178.142 0.006 RESID 74 (N): CA 55.863 55.863 56.137 -0.274 RESID 74 (N): CB 38.034 38.034 38.081 -0.047 RESID 74 (N): H 8.309 8.309 8.476 -0.167 RESID 75 (L): N 118.967 118.967 121.353 -2.386 RESID 75 (L): HA 4.125 4.125 4.218 -0.094 RESID 75 (L): C 180.251 180.251 179.060 1.191 RESID 75 (L): CA 58.827 58.827 59.199 -0.372 RESID 75 (L): CB 40.984 40.984 41.624 -0.640 RESID 75 (L): H 8.635 8.635 8.614 0.021 RESID 76 (W): N 118.544 118.544 119.364 -0.820 RESID 76 (W): HA 4.579 4.579 4.315 0.264 RESID 76 (W): C 180.900 180.900 179.260 1.640 RESID 76 (W): CA 61.416 61.416 60.433 0.983 RESID 76 (W): CB 29.098 29.098 29.571 -0.473 RESID 76 (W): H 8.006 8.006 7.525 0.481 RESID 77 (I): N 121.982 121.982 120.520 1.462 RESID 77 (I): HA 3.831 3.831 3.795 0.036 RESID 77 (I): C 181.254 181.254 178.714 2.540 RESID 77 (I): CA 66.041 66.041 65.576 0.466 RESID 77 (I): CB 37.350 37.350 38.258 -0.908 RESID 77 (I): H 8.893 8.893 8.980 -0.087 RESID 78 (F): N 123.458 123.458 121.361 2.097 RESID 78 (F): HA 4.044 4.044 4.205 -0.161 RESID 78 (F): C 177.618 177.618 177.885 -0.267 RESID 78 (F): CA 63.080 63.080 62.196 0.884 RESID 78 (F): CB 38.710 38.710 39.156 -0.446 RESID 78 (F): H 8.753 8.753 8.663 0.090 RESID 79 (V): N 117.726 117.726 118.911 -1.185 RESID 79 (V): HA 3.479 3.479 3.710 -0.231 RESID 79 (V): C 178.876 178.876 178.253 0.623 RESID 79 (V): CA 66.813 66.813 66.300 0.513 RESID 79 (V): CB 31.572 31.572 30.874 0.698 RESID 79 (V): H 8.232 8.232 8.519 -0.287 RESID 80 (S): N 114.568 114.568 114.192 0.376 RESID 80 (S): HA 4.339 4.339 4.499 -0.160 RESID 80 (S): C 176.261 176.261 175.410 0.851 RESID 80 (S): CA 61.337 61.337 60.502 0.835 RESID 80 (S): CB 62.712 62.712 62.704 0.008 RESID 80 (S): H 8.353 8.353 7.984 0.369 RESID 81 (K): N 121.180 121.180 120.180 1.000 RESID 81 (K): HA 4.198 4.198 4.358 -0.160 RESID 81 (K): C 178.305 178.305 177.201 1.104 RESID 81 (K): CA 57.104 57.104 57.483 -0.379 RESID 81 (K): CB 30.659 30.659 32.248 -1.589 RESID 81 (K): H 7.481 7.481 7.298 0.183 RESID 82 (F): N 117.950 117.950 118.702 -0.752 RESID 82 (F): HA 4.397 4.397 4.437 -0.040 RESID 82 (F): C 174.787 174.787 176.795 -2.008 RESID 82 (F): CA 58.398 58.398 60.283 -1.885 RESID 82 (F): CB 38.937 38.937 39.836 -0.899 RESID 82 (F): H 8.256 8.256 8.376 -0.120 RESID 83 (T): N 109.995 109.995 112.699 -2.704 RESID 83 (T): HA 4.988 4.988 4.419 0.569 RESID 83 (T): C 174.138 174.138 175.550 -1.412 RESID 83 (T): CA 59.609 59.609 61.041 -1.431 RESID 83 (T): CB 71.080 71.080 70.867 0.213 RESID 83 (T): H 7.665 7.665 7.607 0.057 RESID 84 (E): N 119.416 119.416 121.919 -2.503 RESID 84 (E): HA 4.395 4.395 4.209 0.186 RESID 84 (E): C 177.912 177.912 176.766 1.146 RESID 84 (E): CA 56.496 56.496 57.923 -1.427 RESID 84 (E): CB 29.522 29.522 29.766 -0.244 RESID 84 (E): H 8.409 8.409 9.030 -0.621 RESID 85 (F): N 120.265 120.265 120.305 -0.040 RESID 85 (F): HA 4.891 4.891 4.432 0.459 RESID 85 (F): C 175.809 175.809 174.907 0.902 RESID 85 (F): CA 56.109 56.109 58.322 -2.213 RESID 85 (F): CB 41.188 41.188 39.386 1.802 RESID 85 (F): H 8.210 8.210 7.846 0.364 RESID 86 (D): N 118.128 118.128 123.099 -4.971 RESID 86 (D): HA 4.736 4.736 4.541 0.195 RESID 86 (D): C 176.986 176.986 177.248 -0.262 RESID 86 (D): CA 53.183 53.183 55.242 -2.059 RESID 86 (D): CB 42.533 42.533 42.447 0.086 RESID 86 (D): H 8.119 8.119 8.653 -0.534 RESID 87 (A): N 121.912 121.912 127.438 -5.526 RESID 87 (A): HA 3.989 3.989 3.960 0.029 RESID 87 (A): C 180.378 180.378 179.349 1.029 RESID 87 (A): CA 56.075 56.075 55.270 0.805 RESID 87 (A): CB 20.207 20.207 18.989 1.218 RESID 87 (A): H 8.757 8.757 8.822 -0.065 RESID 88 (R): N 117.072 117.072 117.882 -0.810 RESID 88 (R): HA 3.956 3.956 3.386 0.570 RESID 88 (R): C 179.975 179.975 178.417 1.558 RESID 88 (R): CA 59.252 59.252 58.319 0.933 RESID 88 (R): CB 29.613 29.613 29.796 -0.183 RESID 88 (R): H 8.147 8.147 8.369 -0.222 RESID 89 (K): N 121.809 121.809 119.979 1.830 RESID 89 (K): HA 3.909 3.909 4.031 -0.122 RESID 89 (K): C 179.505 179.505 178.823 0.682 RESID 89 (K): CA 58.986 58.986 59.194 -0.208 RESID 89 (K): CB 32.334 32.334 32.242 0.092 RESID 89 (K): H 8.022 8.022 7.589 0.433 RESID 90 (L): N 118.429 118.429 121.256 -2.827 RESID 90 (L): HA 3.744 3.744 3.884 -0.140 RESID 90 (L): C 178.069 178.069 177.554 0.515 RESID 90 (L): CA 58.043 58.043 58.321 -0.278 RESID 90 (L): CB 42.462 42.462 41.770 0.692 RESID 90 (L): H 8.139 8.139 8.598 -0.459 RESID 91 (H): N 117.214 117.214 114.930 2.284 RESID 91 (H): HA 3.979 3.979 3.140 0.839 RESID 91 (H): C 178.069 178.069 177.291 0.778 RESID 91 (H): CA 58.178 58.178 57.532 0.646 RESID 91 (H): CB 29.428 29.428 27.898 1.530 RESID 91 (H): H 7.379 7.379 7.731 -0.352 RESID 92 (K): N 118.466 118.466 120.776 -2.310 RESID 92 (K): HA 3.635 3.635 4.137 -0.502 RESID 92 (K): C 180.310 180.310 178.788 1.522 RESID 92 (K): CA 59.924 59.924 59.145 0.779 RESID 92 (K): CB 32.365 32.365 32.378 -0.013 RESID 92 (K): H 7.599 7.599 7.431 0.168 RESID 93 (L): N 120.752 120.752 120.635 0.117 RESID 93 (L): HA 3.983 3.983 4.008 -0.025 RESID 93 (L): C 181.269 181.269 178.971 2.298 RESID 93 (L): CA 58.000 58.000 58.578 -0.578 RESID 93 (L): CB 42.339 42.339 41.573 0.766 RESID 93 (L): H 8.351 8.351 8.328 0.023 RESID 94 (Y): N 122.311 122.311 119.798 2.513 RESID 94 (Y): HA 4.136 4.136 4.041 0.095 RESID 94 (Y): C 176.789 176.789 177.509 -0.720 RESID 94 (Y): CA 61.300 61.300 61.631 -0.331 RESID 94 (Y): CB 38.578 38.578 38.412 0.166 RESID 94 (Y): H 8.290 8.290 8.317 -0.027 RESID 95 (K): N 117.851 117.851 119.308 -1.457 RESID 95 (K): HA 3.426 3.426 3.666 -0.240 RESID 95 (K): C 180.684 180.684 178.696 1.988 RESID 95 (K): CA 59.379 59.379 60.090 -0.711 RESID 95 (K): CB 31.248 31.248 32.141 -0.893 RESID 95 (K): H 8.180 8.180 8.045 0.135 RESID 96 (H): N 117.611 117.611 118.170 -0.559 RESID 96 (H): HA 4.213 4.213 4.270 -0.057 RESID 96 (H): C 178.266 178.266 177.339 0.927 RESID 96 (H): CA 59.274 59.274 59.404 -0.130 RESID 96 (H): CB 30.203 30.203 30.223 -0.020 RESID 96 (H): H 8.049 8.049 8.263 -0.214 RESID 97 (A): N 122.617 122.617 122.799 -0.182 RESID 97 (A): HA 4.091 4.091 4.013 0.078 RESID 97 (A): C 181.352 181.352 179.259 2.093 RESID 97 (A): CA 54.645 54.645 55.170 -0.525 RESID 97 (A): CB 17.769 17.769 18.166 -0.397 RESID 97 (A): H 8.104 8.104 7.995 0.109 RESID 98 (I): N 111.626 111.626 118.382 -6.756 RESID 98 (I): HA 4.109 4.109 3.580 0.529 RESID 98 (I): C 178.561 178.561 177.556 1.005 RESID 98 (I): CA 62.730 62.730 64.284 -1.554 RESID 98 (I): CB 37.646 37.646 37.931 -0.285 RESID 98 (I): H 7.636 7.636 7.702 -0.066 RESID 99 (K): N 124.158 124.158 119.007 5.151 RESID 99 (K): HA 4.045 4.045 3.899 0.146 RESID 99 (K): C 179.111 179.111 177.902 1.209 RESID 99 (K): CA 59.070 59.070 58.238 0.832 RESID 99 (K): CB 32.172 32.172 31.867 0.305 RESID 99 (K): H 7.359 7.359 8.403 -1.044 RESID 100 (K): N 118.333 118.333 117.734 0.599 RESID 100 (K): HA 4.143 4.143 3.948 0.195 RESID 100 (K): C 179.111 179.111 178.479 0.632 RESID 100 (K): CA 57.212 57.212 58.046 -0.834 RESID 100 (K): CB 31.742 31.742 32.001 -0.259 RESID 100 (K): H 7.937 7.937 7.616 0.321 RESID 101 (R): N 121.125 121.125 118.575 2.550 RESID 101 (R): HA 4.129 4.129 4.065 0.064 RESID 101 (R): C 178.541 178.541 177.792 0.749 RESID 101 (R): CA 58.166 58.166 57.622 0.544 RESID 101 (R): CB 30.591 30.591 29.811 0.780 RESID 101 (R): H 7.895 7.895 7.536 0.359 RESID 102 (Q): N 119.756 119.756 119.144 0.612 RESID 102 (Q): HA 4.207 4.207 4.151 0.056 RESID 102 (Q): C 178.129 178.129 175.230 2.899 RESID 102 (Q): CA 56.912 56.912 57.146 -0.234 RESID 102 (Q): CB 28.921 28.921 29.039 -0.118 RESID 102 (Q): H 8.167 8.167 7.761 0.406 RESID 103 (E): N 120.553 120.553 123.008 -2.455 RESID 103 (E): HA 4.200 4.200 4.480 -0.280 RESID 103 (E): C 178.286 178.286 175.813 2.473 RESID 103 (E): CA 57.505 57.505 55.575 1.930 RESID 103 (E): CB 29.924 29.924 30.718 -0.794 RESID 103 (E): H 8.189 8.189 8.658 -0.469 RESID 104 (S): N 115.381 115.381 118.117 -2.736 RESID 104 (S): HA 4.431 4.431 4.538 -0.107 RESID 104 (S): C 175.750 175.750 173.204 2.546 RESID 104 (S): CA 59.154 59.154 59.019 0.135 RESID 104 (S): CB 63.456 63.456 63.764 -0.308 RESID 104 (S): H 8.099 8.099 8.359 -0.260 RESID 105 (Q): N 121.635 121.635 124.871 -3.236 RESID 105 (Q): HA 4.335 4.335 4.259 0.076 RESID 105 (Q): C 177.008 177.008 175.033 1.975 RESID 105 (Q): CA 56.053 56.053 56.764 -0.711 RESID 105 (Q): CB 29.128 29.128 28.992 0.136 RESID 105 (Q): H 8.170 8.170 8.348 -0.178 RESID 106 (Q): N 120.850 120.850 122.280 -1.430 RESID 106 (Q): HA 4.331 4.331 4.412 -0.081 RESID 106 (Q): C 176.713 176.713 175.040 1.673 RESID 106 (Q): CA 55.951 55.951 55.060 0.891 RESID 106 (Q): CB 29.254 29.254 29.990 -0.736 RESID 106 (Q): H 8.281 8.281 8.449 -0.168 RESID 107 (N): N 120.271 120.271 119.084 1.187 RESID 107 (N): HA 4.790 4.790 4.565 0.225 RESID 107 (N): C 175.337 175.337 174.546 0.791 RESID 107 (N): CA 53.353 53.353 54.186 -0.833 RESID 107 (N): CB 39.094 39.094 38.383 0.711 RESID 107 (N): H 8.434 8.434 9.167 -0.733 N HA C CA CB H RESID 3 (L): 4.564 0.289 2.617 0.564 1.841 -0.072 RESID 4 (G): 0.091 ----- 1.499 0.703 ----- 0.526 RESID 5 (S): 1.984 0.305 1.009 -0.413 0.969 0.043 RESID 6 (L): -2.078 0.350 1.495 -0.624 3.507 0.038 RESID 7 (D): -3.057 0.204 -0.894 -1.895 -2.130 0.301 RESID 8 (Q): -2.228 0.027 1.220 0.044 -0.298 -0.102 RESID 9 (K): 1.283 0.170 1.537 -0.852 -0.078 -0.540 RESID 10 (T): 1.957 -0.270 1.265 1.016 -1.109 0.617 RESID 11 (F): 1.224 -0.215 0.581 0.754 0.316 0.297 RESID 12 (S): -1.958 0.013 1.172 -0.049 0.121 0.045 RESID 13 (I): 1.036 0.211 2.024 -0.248 0.460 -0.385 RESID 14 (C): -0.771 -0.213 -0.567 0.700 0.737 -0.398 RESID 15 (K): -0.192 -0.272 2.421 0.940 -0.189 0.338 RESID 16 (E): 1.376 0.042 1.721 0.456 -0.700 -0.152 RESID 17 (R): 1.039 0.053 1.315 1.403 -0.041 0.301 RESID 18 (M): -5.376 0.211 1.809 -1.198 -1.041 0.150 RESID 19 (R): 2.823 -0.402 0.421 2.741 -0.171 -0.432 RESID 20 (P): ----- 0.026 ----- 1.003 0.598 ----- RESID 21 (V): -6.217 0.598 -0.061 -1.285 -0.187 -0.381 RESID 22 (K): 0.619 0.031 0.585 -0.003 0.212 0.031 RESID 23 (A): -1.782 0.001 1.500 0.087 -0.022 0.237 RESID 24 (A): -0.378 0.099 0.354 0.215 0.042 -0.337 RESID 25 (L): -1.580 -0.034 0.398 0.144 -0.684 -0.428 RESID 26 (K): -1.136 0.112 -0.009 -1.020 -0.443 -0.180 RESID 27 (Q): -2.001 0.016 0.128 -1.683 1.507 -0.801 RESID 28 (L): 3.933 -0.074 0.808 1.367 -0.370 -0.469 RESID 29 (D): -1.535 0.115 0.042 -1.108 -0.355 0.071 RESID 30 (R): -2.294 -0.184 -0.557 0.537 0.963 -0.861 RESID 31 (P): ----- -0.365 ----- 0.347 -0.501 ----- RESID 32 (E): 2.334 0.018 0.902 -0.351 -0.054 0.199 RESID 33 (K): 3.186 -0.297 2.906 0.710 -0.437 -0.052 RESID 34 (G): 1.343 ----- 0.815 0.391 ----- 0.595 RESID 35 (L): -0.608 -0.065 1.522 -2.749 0.908 -0.697 RESID 36 (S): 8.637 -0.156 1.188 0.427 -0.343 1.205 RESID 37 (E): 0.936 0.009 1.797 1.385 -0.359 0.224 RESID 38 (R): -0.806 -0.230 1.814 1.525 -0.292 0.168 RESID 39 (E): -0.103 0.032 1.720 -0.623 1.536 -0.843 RESID 40 (Q): 4.401 -0.167 1.305 1.504 0.237 1.177 RESID 41 (L): 0.485 0.162 1.855 -0.255 -0.219 0.662 RESID 42 (E): 1.495 0.238 0.504 -0.269 -0.536 -0.002 RESID 43 (H): 0.638 0.145 1.582 -0.990 -0.482 -0.231 RESID 44 (T): 1.758 -0.107 2.628 -0.220 0.537 0.365 RESID 45 (R): 0.521 -0.170 0.418 1.624 1.696 0.715 RESID 46 (Q): -3.447 -0.025 2.397 0.629 -0.251 -0.179 RESID 47 (C): -0.568 0.103 0.246 0.142 -0.517 -0.304 RESID 48 (L): -1.396 0.190 0.842 -0.201 0.056 0.084 RESID 49 (I): 3.359 -0.065 0.409 0.849 0.375 -0.202 RESID 50 (K): -1.604 0.062 2.451 0.158 0.620 -0.395 RESID 51 (I): -0.553 -0.108 0.625 -0.038 1.151 -0.230 RESID 52 (G): 1.270 ----- 3.110 0.635 ----- 1.036 RESID 53 (D): 0.706 0.160 1.723 0.228 -1.851 0.597 RESID 54 (H): 2.939 0.159 1.105 0.902 2.089 -0.575 RESID 55 (I): 0.666 -0.208 0.584 1.774 0.023 -0.213 RESID 56 (T): -0.217 -0.137 3.117 0.779 0.513 0.251 RESID 57 (E): 1.714 -0.169 3.257 1.162 -0.482 -0.841 RESID 58 (C): 0.467 -0.143 1.428 1.177 -2.031 0.742 RESID 59 (L): -2.610 0.286 0.539 -1.330 -0.042 -0.621 RESID 60 (K): 0.831 0.104 0.776 0.397 0.675 -0.581 RESID 61 (E): -3.879 -0.035 -0.239 -0.967 0.067 -0.585 RESID 62 (Y): 0.824 0.202 -0.616 -0.602 1.402 0.329 RESID 63 (T): -5.635 0.220 0.571 -0.743 0.853 0.131 RESID 64 (N): 2.164 0.385 0.269 -1.643 1.169 -0.286 RESID 65 (P): ----- 0.001 ----- 0.021 0.254 ----- RESID 66 (E): -0.250 0.170 1.704 -0.741 -0.342 -0.431 RESID 67 (Q): 1.609 0.152 0.281 -0.208 0.643 0.033 RESID 68 (I): 1.339 -0.403 0.127 1.452 1.468 -0.327 RESID 69 (K): -2.868 -0.013 1.449 0.620 0.589 -0.286 RESID 70 (Q): -0.707 -0.232 0.781 -0.499 0.520 -0.423 RESID 71 (W): -1.565 -0.286 -0.179 1.319 -1.141 -0.257 RESID 72 (R): 2.664 -0.165 0.240 0.950 -0.016 0.223 RESID 73 (K): -1.331 -0.069 0.846 -0.154 -0.295 -0.637 RESID 74 (N): -3.723 -0.262 0.006 -0.274 -0.047 -0.167 RESID 75 (L): -2.386 -0.094 1.191 -0.372 -0.640 0.021 RESID 76 (W): -0.820 0.264 1.640 0.983 -0.473 0.481 RESID 77 (I): 1.462 0.036 2.540 0.466 -0.908 -0.087 RESID 78 (F): 2.097 -0.161 -0.267 0.884 -0.446 0.090 RESID 79 (V): -1.185 -0.231 0.623 0.513 0.698 -0.287 RESID 80 (S): 0.376 -0.160 0.851 0.835 0.008 0.369 RESID 81 (K): 1.000 -0.160 1.104 -0.379 -1.589 0.183 RESID 82 (F): -0.752 -0.040 -2.008 -1.885 -0.899 -0.120 RESID 83 (T): -2.704 0.569 -1.412 -1.431 0.213 0.057 RESID 84 (E): -2.503 0.186 1.146 -1.427 -0.244 -0.621 RESID 85 (F): -0.040 0.459 0.902 -2.213 1.802 0.364 RESID 86 (D): -4.971 0.195 -0.262 -2.059 0.086 -0.534 RESID 87 (A): -5.526 0.029 1.029 0.805 1.218 -0.065 RESID 88 (R): -0.810 0.570 1.558 0.933 -0.183 -0.222 RESID 89 (K): 1.830 -0.122 0.682 -0.208 0.092 0.433 RESID 90 (L): -2.827 -0.140 0.515 -0.278 0.692 -0.459 RESID 91 (H): 2.284 0.839 0.778 0.646 1.530 -0.352 RESID 92 (K): -2.310 -0.502 1.522 0.779 -0.013 0.168 RESID 93 (L): 0.117 -0.025 2.298 -0.578 0.766 0.023 RESID 94 (Y): 2.513 0.095 -0.720 -0.331 0.166 -0.027 RESID 95 (K): -1.457 -0.240 1.988 -0.711 -0.893 0.135 RESID 96 (H): -0.559 -0.057 0.927 -0.130 -0.020 -0.214 RESID 97 (A): -0.182 0.078 2.093 -0.525 -0.397 0.109 RESID 98 (I): -6.756 0.529 1.005 -1.554 -0.285 -0.066 RESID 99 (K): 5.151 0.146 1.209 0.832 0.305 -1.044 RESID 100 (K): 0.599 0.195 0.632 -0.834 -0.259 0.321 RESID 101 (R): 2.550 0.064 0.749 0.544 0.780 0.359 RESID 102 (Q): 0.612 0.056 2.899 -0.234 -0.118 0.406 RESID 103 (E): -2.455 -0.280 2.473 1.930 -0.794 -0.469 RESID 104 (S): -2.736 -0.107 2.546 0.135 -0.308 -0.260 RESID 105 (Q): -3.236 0.076 1.975 -0.711 0.136 -0.178 RESID 106 (Q): -1.430 -0.081 1.673 0.891 -0.736 -0.168 RESID 107 (N): 1.187 0.225 0.791 -0.833 0.711 -0.733 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 102 Average Difference: 0.197 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 109 Average Difference: -0.022 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.448 ppm Count: 103 Average Difference: -1.057 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 106 Average Difference: -0.056 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 103 Average Difference: -0.103 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 102 Average Difference: 0.055 +/- 0.441 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.491 -0.046 RESID 2 (P): C 178.089 178.089 176.123 1.966 RESID 2 (P): CA 63.306 63.306 63.612 -0.306 RESID 2 (P): CB 32.468 32.468 32.102 0.366 RESID 3 (L): N 122.239 122.239 117.460 4.779 RESID 3 (L): HA 4.297 4.297 4.411 -0.114 RESID 3 (L): C 178.876 178.876 176.947 1.929 RESID 3 (L): CA 55.529 55.529 54.788 0.741 RESID 3 (L): CB 42.150 42.150 43.233 -1.083 RESID 3 (L): H 8.522 8.522 7.447 1.075 RESID 4 (G): N 109.572 109.572 108.187 1.385 RESID 4 (G): C 174.630 174.630 173.883 0.747 RESID 4 (G): CA 45.333 45.333 44.630 0.703 RESID 4 (G): H 8.349 8.349 8.119 0.230 RESID 5 (S): N 115.481 115.481 116.223 -0.742 RESID 5 (S): HA 4.513 4.513 4.612 -0.099 RESID 5 (S): C 174.667 174.667 174.479 0.188 RESID 5 (S): CA 57.801 57.801 58.733 -0.932 RESID 5 (S): CB 64.536 64.536 63.391 1.145 RESID 5 (S): H 8.119 8.119 8.418 -0.299 RESID 6 (L): N 121.895 121.895 116.843 5.052 RESID 6 (L): HA 4.654 4.654 4.103 0.551 RESID 6 (L): C 177.932 177.932 175.596 2.336 RESID 6 (L): CA 53.922 53.922 55.025 -1.103 RESID 6 (L): CB 44.606 44.606 42.049 2.557 RESID 6 (L): H 8.319 8.319 7.926 0.393 RESID 7 (D): N 121.978 121.978 121.006 0.972 RESID 7 (D): HA 4.606 4.606 4.686 -0.080 RESID 7 (D): C 176.477 176.477 177.509 -1.032 RESID 7 (D): CA 53.218 53.218 53.954 -0.736 RESID 7 (D): CB 40.958 40.958 42.529 -1.571 RESID 7 (D): H 8.318 8.318 8.425 -0.107 RESID 8 (Q): N 119.885 119.885 121.966 -2.081 RESID 8 (Q): HA 4.086 4.086 3.956 0.130 RESID 8 (Q): C 179.710 179.710 178.355 1.355 RESID 8 (Q): CA 59.825 59.825 59.180 0.645 RESID 8 (Q): CB 28.484 28.484 28.839 -0.355 RESID 8 (Q): H 8.746 8.746 8.743 0.003 RESID 9 (K): N 120.863 120.863 119.482 1.381 RESID 9 (K): HA 4.197 4.197 4.137 0.060 RESID 9 (K): C 180.333 180.333 178.855 1.478 RESID 9 (K): CA 59.374 59.374 59.677 -0.303 RESID 9 (K): CB 31.957 31.957 31.683 0.274 RESID 9 (K): H 8.454 8.454 8.351 0.103 RESID 10 (T): N 118.654 118.654 116.296 2.358 RESID 10 (T): HA 3.985 3.985 4.237 -0.252 RESID 10 (T): C 177.904 177.904 176.806 1.098 RESID 10 (T): CA 67.618 67.618 65.943 1.675 RESID 10 (T): CB 67.523 67.523 68.282 -0.759 RESID 10 (T): H 8.531 8.531 7.975 0.556 RESID 11 (F): N 123.876 123.876 122.593 1.283 RESID 11 (F): HA 3.994 3.994 4.319 -0.325 RESID 11 (F): C 177.676 177.676 177.984 -0.308 RESID 11 (F): CA 63.219 63.219 61.982 1.237 RESID 11 (F): CB 39.346 39.346 39.068 0.278 RESID 11 (F): H 9.296 9.296 8.970 0.326 RESID 12 (S): N 114.219 114.219 115.556 -1.337 RESID 12 (S): HA 4.151 4.151 4.168 -0.017 RESID 12 (S): C 177.922 177.922 176.565 1.357 RESID 12 (S): CA 62.899 62.899 61.368 1.531 RESID 12 (S): CB 63.194 63.194 63.216 -0.022 RESID 12 (S): H 8.306 8.306 7.818 0.488 RESID 13 (I): N 123.613 123.613 122.710 0.903 RESID 13 (I): HA 3.837 3.837 3.757 0.080 RESID 13 (I): C 179.563 179.563 177.625 1.938 RESID 13 (I): CA 65.100 65.100 62.995 2.105 RESID 13 (I): CB 38.310 38.310 36.674 1.636 RESID 13 (I): H 7.897 7.897 8.014 -0.117 RESID 14 (C): N 118.125 118.125 118.095 0.030 RESID 14 (C): HA 3.551 3.551 3.756 -0.205 RESID 14 (C): C 176.010 176.010 176.389 -0.379 RESID 14 (C): CA 64.572 64.572 61.194 3.378 RESID 14 (C): CB 26.721 26.721 25.478 1.243 RESID 14 (C): H 8.329 8.329 8.263 0.066 RESID 15 (K): N 118.532 118.532 120.184 -1.652 RESID 15 (K): HA 3.149 3.149 3.542 -0.393 RESID 15 (K): C 179.846 179.846 178.119 1.727 RESID 15 (K): CA 59.732 59.732 59.261 0.471 RESID 15 (K): CB 32.092 32.092 31.814 0.278 RESID 15 (K): H 8.025 8.025 7.342 0.683 RESID 16 (E): N 118.138 118.138 117.067 1.071 RESID 16 (E): HA 4.027 4.027 4.040 -0.013 RESID 16 (E): C 180.959 180.959 179.413 1.546 RESID 16 (E): CA 59.142 59.142 58.535 0.607 RESID 16 (E): CB 29.113 29.113 29.709 -0.596 RESID 16 (E): H 7.403 7.403 7.438 -0.035 RESID 17 (R): N 117.969 117.969 118.886 -0.917 RESID 17 (R): HA 4.063 4.063 4.018 0.045 RESID 17 (R): C 179.544 179.544 178.331 1.213 RESID 17 (R): CA 58.155 58.155 57.612 0.543 RESID 17 (R): CB 29.967 29.967 30.022 -0.055 RESID 17 (R): H 8.325 8.325 7.763 0.562 RESID 18 (M): N 113.332 113.332 116.165 -2.833 RESID 18 (M): HA 4.561 4.561 4.302 0.259 RESID 18 (M): C 176.890 176.890 175.828 1.062 RESID 18 (M): CA 53.377 53.377 54.028 -0.651 RESID 18 (M): CB 29.724 29.724 32.000 -2.276 RESID 18 (M): H 7.718 7.718 8.096 -0.378 RESID 19 (R): N 123.288 123.288 119.570 3.718 RESID 19 (R): HA 4.151 4.151 4.092 0.059 RESID 19 (R): C 176.556 176.556 176.833 -0.277 RESID 19 (R): CA 61.133 61.133 60.822 0.311 RESID 19 (R): CB 28.258 28.258 27.718 0.540 RESID 19 (R): H 7.152 7.152 7.370 -0.218 RESID 20 (P): HA 4.343 4.343 4.208 0.135 RESID 20 (P): CA 65.997 65.997 65.282 0.715 RESID 20 (P): CB 31.840 31.840 31.044 0.796 RESID 21 (V): N 105.802 105.802 112.736 -6.934 RESID 21 (V): HA 4.821 4.821 4.099 0.722 RESID 21 (V): C 176.261 176.261 176.691 -0.430 RESID 21 (V): CA 59.103 59.103 60.830 -1.727 RESID 21 (V): CB 30.856 30.856 30.449 0.407 RESID 21 (V): H 7.352 7.352 7.687 -0.335 RESID 22 (K): N 122.802 122.802 122.204 0.598 RESID 22 (K): HA 3.764 3.764 3.705 0.059 RESID 22 (K): C 178.758 178.758 178.205 0.553 RESID 22 (K): CA 60.332 60.332 60.430 -0.098 RESID 22 (K): CB 32.214 32.214 31.798 0.416 RESID 22 (K): H 7.640 7.640 7.292 0.348 RESID 23 (A): N 120.067 120.067 120.487 -0.420 RESID 23 (A): HA 4.075 4.075 4.134 -0.059 RESID 23 (A): C 180.998 180.998 179.502 1.496 RESID 23 (A): CA 55.159 55.159 54.824 0.335 RESID 23 (A): CB 17.914 17.914 17.985 -0.071 RESID 23 (A): H 8.571 8.571 8.378 0.193 RESID 24 (A): N 121.068 121.068 122.057 -0.989 RESID 24 (A): HA 4.162 4.162 4.127 0.035 RESID 24 (A): C 180.271 180.271 179.790 0.481 RESID 24 (A): CA 54.756 54.756 54.541 0.215 RESID 24 (A): CB 18.193 18.193 18.346 -0.153 RESID 24 (A): H 7.320 7.320 7.609 -0.289 RESID 25 (L): N 117.214 117.214 118.767 -1.553 RESID 25 (L): HA 3.711 3.711 3.840 -0.129 RESID 25 (L): C 179.524 179.524 179.393 0.131 RESID 25 (L): CA 57.951 57.951 57.788 0.163 RESID 25 (L): CB 40.630 40.630 41.348 -0.718 RESID 25 (L): H 7.698 7.698 8.072 -0.374 RESID 26 (K): N 116.336 116.336 118.464 -2.128 RESID 26 (K): HA 4.163 4.163 4.062 0.101 RESID 26 (K): C 179.308 179.308 179.625 -0.317 RESID 26 (K): CA 58.414 58.414 59.219 -0.805 RESID 26 (K): CB 32.166 32.166 31.913 0.253 RESID 26 (K): H 7.675 7.675 8.080 -0.405 RESID 27 (Q): N 116.118 116.118 116.032 0.086 RESID 27 (Q): HA 4.275 4.275 4.221 0.054 RESID 27 (Q): C 178.679 178.679 176.970 1.709 RESID 27 (Q): CA 56.807 56.807 57.656 -0.849 RESID 27 (Q): CB 30.020 30.020 28.839 1.181 RESID 27 (Q): H 7.520 7.520 8.285 -0.765 RESID 28 (L): N 121.335 121.335 117.051 4.284 RESID 28 (L): HA 4.153 4.153 4.619 -0.466 RESID 28 (L): C 178.168 178.168 178.262 -0.094 RESID 28 (L): CA 58.042 58.042 54.199 3.843 RESID 28 (L): CB 41.911 41.911 43.142 -1.231 RESID 28 (L): H 7.506 7.506 7.798 -0.292 RESID 29 (D): N 117.486 117.486 122.844 -5.358 RESID 29 (D): HA 4.914 4.914 4.495 0.419 RESID 29 (D): C 176.772 176.772 176.543 0.229 RESID 29 (D): CA 54.126 54.126 57.142 -3.016 RESID 29 (D): CB 42.715 42.715 41.859 0.856 RESID 29 (D): H 8.120 8.120 8.432 -0.312 RESID 30 (R): N 119.107 119.107 118.968 0.139 RESID 30 (R): HA 4.761 4.761 4.684 0.077 RESID 30 (R): C 173.824 173.824 173.917 -0.093 RESID 30 (R): CA 53.231 53.231 54.089 -0.858 RESID 30 (R): CB 31.311 31.311 31.230 0.081 RESID 30 (R): H 7.701 7.701 7.685 0.016 RESID 31 (P): HA 4.266 4.266 4.553 -0.287 RESID 31 (P): CA 62.945 62.945 62.577 0.368 RESID 31 (P): CB 32.014 32.014 32.391 -0.377 RESID 32 (E): N 122.391 122.391 120.404 1.987 RESID 32 (E): HA 4.188 4.188 4.200 -0.012 RESID 32 (E): C 177.401 177.401 177.188 0.213 RESID 32 (E): CA 56.389 56.389 56.067 0.322 RESID 32 (E): CB 30.188 30.188 29.754 0.434 RESID 32 (E): H 8.454 8.454 8.674 -0.220 RESID 33 (K): N 123.127 123.127 118.073 5.054 RESID 33 (K): HA 4.176 4.176 4.172 0.004 RESID 33 (K): C 178.482 178.482 176.622 1.860 RESID 33 (K): CA 57.127 57.127 57.090 0.037 RESID 33 (K): CB 32.640 32.640 31.792 0.848 RESID 33 (K): H 8.338 8.338 8.296 0.042 RESID 34 (G): N 109.507 109.507 106.981 2.526 RESID 34 (G): C 175.475 175.475 173.725 1.750 RESID 34 (G): CA 45.318 45.318 45.031 0.287 RESID 34 (G): H 8.643 8.643 8.288 0.355 RESID 35 (L): N 120.392 120.392 120.778 -0.386 RESID 35 (L): HA 4.515 4.515 4.726 -0.211 RESID 35 (L): C 178.797 178.797 176.679 2.118 RESID 35 (L): CA 54.449 54.449 53.276 1.173 RESID 35 (L): CB 43.116 43.116 44.126 -1.010 RESID 35 (L): H 7.480 7.480 7.686 -0.206 RESID 36 (S): N 118.629 118.629 116.130 2.499 RESID 36 (S): HA 4.471 4.471 4.556 -0.085 RESID 36 (S): C 175.632 175.632 175.445 0.187 RESID 36 (S): CA 57.814 57.814 57.996 -0.182 RESID 36 (S): CB 64.678 64.678 64.040 0.638 RESID 36 (S): H 8.838 8.838 8.261 0.577 RESID 37 (E): N 122.722 122.722 123.694 -0.972 RESID 37 (E): HA 4.014 4.014 3.986 0.028 RESID 37 (E): C 179.976 179.976 178.752 1.224 RESID 37 (E): CA 60.578 60.578 60.213 0.365 RESID 37 (E): CB 29.349 29.349 29.623 -0.274 RESID 37 (E): H 9.018 9.018 8.913 0.105 RESID 38 (R): N 118.418 118.418 119.707 -1.289 RESID 38 (R): HA 4.113 4.113 4.142 -0.029 RESID 38 (R): C 180.212 180.212 178.498 1.714 RESID 38 (R): CA 59.448 59.448 59.220 0.228 RESID 38 (R): CB 29.807 29.807 29.615 0.192 RESID 38 (R): H 8.509 8.509 8.596 -0.087 RESID 39 (E): N 119.730 119.730 118.861 0.869 RESID 39 (E): HA 4.090 4.090 4.146 -0.056 RESID 39 (E): C 180.529 180.529 179.159 1.370 RESID 39 (E): CA 58.893 58.893 59.344 -0.451 RESID 39 (E): CB 30.557 30.557 28.884 1.673 RESID 39 (E): H 7.761 7.761 8.535 -0.774 RESID 40 (Q): N 121.665 121.665 119.400 2.265 RESID 40 (Q): HA 4.044 4.044 4.049 -0.005 RESID 40 (Q): C 179.760 179.760 178.559 1.201 RESID 40 (Q): CA 59.370 59.370 58.773 0.597 RESID 40 (Q): CB 28.488 28.488 28.391 0.097 RESID 40 (Q): H 8.871 8.871 8.115 0.756 RESID 41 (L): N 121.002 121.002 120.421 0.581 RESID 41 (L): HA 4.227 4.227 4.037 0.190 RESID 41 (L): C 180.841 180.841 178.677 2.164 RESID 41 (L): CA 58.290 58.290 58.267 0.023 RESID 41 (L): CB 41.601 41.601 41.385 0.216 RESID 41 (L): H 8.140 8.140 8.231 -0.091 RESID 42 (E): N 119.818 119.818 118.194 1.624 RESID 42 (E): HA 4.234 4.234 3.962 0.272 RESID 42 (E): C 179.603 179.603 178.627 0.976 RESID 42 (E): CA 58.910 58.910 59.412 -0.502 RESID 42 (E): CB 28.967 28.967 29.345 -0.378 RESID 42 (E): H 7.894 7.894 7.904 -0.010 RESID 43 (H): N 119.964 119.964 120.454 -0.490 RESID 43 (H): HA 4.421 4.421 4.282 0.139 RESID 43 (H): C 179.140 179.140 177.586 1.554 RESID 43 (H): CA 59.813 59.813 60.003 -0.190 RESID 43 (H): CB 29.444 29.444 29.922 -0.478 RESID 43 (H): H 8.437 8.437 8.733 -0.296 RESID 44 (T): N 117.768 117.768 115.681 2.087 RESID 44 (T): HA 3.884 3.884 4.132 -0.248 RESID 44 (T): C 179.008 179.008 177.005 2.003 RESID 44 (T): CA 67.603 67.603 67.379 0.224 RESID 44 (T): CB 68.981 68.981 68.333 0.648 RESID 44 (T): H 8.589 8.589 8.322 0.267 RESID 45 (R): N 121.750 121.750 121.813 -0.063 RESID 45 (R): HA 3.879 3.879 4.119 -0.240 RESID 45 (R): C 178.817 178.817 178.928 -0.111 RESID 45 (R): CA 60.859 60.859 59.615 1.244 RESID 45 (R): CB 30.716 30.716 29.613 1.103 RESID 45 (R): H 8.255 8.255 7.616 0.639 RESID 46 (Q): N 116.576 116.576 118.925 -2.349 RESID 46 (Q): HA 4.024 4.024 4.084 -0.060 RESID 46 (Q): C 181.018 181.018 178.727 2.291 RESID 46 (Q): CA 59.575 59.575 58.740 0.835 RESID 46 (Q): CB 27.755 27.755 28.242 -0.487 RESID 46 (Q): H 8.328 8.328 8.561 -0.233 RESID 47 (C): N 118.569 118.569 119.357 -0.788 RESID 47 (C): HA 4.083 4.083 4.167 -0.084 RESID 47 (C): C 177.244 177.244 177.254 -0.010 RESID 47 (C): CA 64.104 64.104 63.684 0.420 RESID 47 (C): CB 27.063 27.063 26.965 0.098 RESID 47 (C): H 8.029 8.029 8.459 -0.430 RESID 48 (L): N 119.873 119.873 122.177 -2.304 RESID 48 (L): HA 4.069 4.069 4.207 -0.138 RESID 48 (L): C 179.839 179.839 179.225 0.614 RESID 48 (L): CA 58.313 58.313 58.198 0.115 RESID 48 (L): CB 42.225 42.225 41.602 0.623 RESID 48 (L): H 8.539 8.539 8.508 0.031 RESID 49 (I): N 119.523 119.523 116.238 3.285 RESID 49 (I): HA 3.970 3.970 4.163 -0.193 RESID 49 (I): C 178.188 178.188 177.700 0.488 RESID 49 (I): CA 66.211 66.211 65.276 0.935 RESID 49 (I): CB 37.995 37.995 37.208 0.787 RESID 49 (I): H 8.516 8.516 8.647 -0.131 RESID 50 (K): N 118.622 118.622 120.135 -1.513 RESID 50 (K): HA 4.193 4.193 4.163 0.030 RESID 50 (K): C 181.391 181.391 178.840 2.551 RESID 50 (K): CA 59.547 59.547 58.964 0.583 RESID 50 (K): CB 32.590 32.590 32.117 0.473 RESID 50 (K): H 7.522 7.522 7.774 -0.252 RESID 51 (I): N 119.288 119.288 120.572 -1.284 RESID 51 (I): HA 3.449 3.449 3.601 -0.152 RESID 51 (I): C 178.384 178.384 177.849 0.535 RESID 51 (I): CA 65.767 65.767 65.907 -0.140 RESID 51 (I): CB 38.980 38.980 37.900 1.080 RESID 51 (I): H 8.107 8.107 8.336 -0.229 RESID 52 (G): N 108.211 108.211 106.790 1.421 RESID 52 (G): C 178.168 178.168 175.447 2.721 RESID 52 (G): CA 47.064 47.064 46.602 0.462 RESID 52 (G): H 9.224 9.224 8.488 0.736 RESID 53 (D): N 124.013 124.013 123.360 0.653 RESID 53 (D): HA 4.534 4.534 4.482 0.052 RESID 53 (D): C 179.976 179.976 178.451 1.525 RESID 53 (D): CA 57.628 57.628 57.425 0.203 RESID 53 (D): CB 39.282 39.282 40.589 -1.307 RESID 53 (D): H 9.091 9.091 8.330 0.761 RESID 54 (H): N 121.598 121.598 119.450 2.148 RESID 54 (H): HA 4.406 4.406 4.245 0.161 RESID 54 (H): C 178.982 178.982 178.052 0.930 RESID 54 (H): CA 60.460 60.460 59.924 0.536 RESID 54 (H): CB 31.567 31.567 29.661 1.906 RESID 54 (H): H 7.664 7.664 7.948 -0.284 RESID 55 (I): N 121.892 121.892 120.876 1.016 RESID 55 (I): HA 3.184 3.184 3.470 -0.286 RESID 55 (I): C 178.188 178.188 177.682 0.506 RESID 55 (I): CA 67.677 67.677 65.473 2.204 RESID 55 (I): CB 37.244 37.244 37.296 -0.052 RESID 55 (I): H 8.255 8.255 8.226 0.029 RESID 56 (T): N 115.458 115.458 116.190 -0.732 RESID 56 (T): HA 3.759 3.759 3.905 -0.146 RESID 56 (T): C 180.195 180.195 176.355 3.840 RESID 56 (T): CA 67.551 67.551 67.376 0.175 RESID 56 (T): CB 68.756 68.756 68.571 0.185 RESID 56 (T): H 8.047 8.047 7.997 0.050 RESID 57 (E): N 121.544 121.544 121.791 -0.247 RESID 57 (E): HA 3.954 3.954 3.951 0.003 RESID 57 (E): C 180.979 180.979 178.322 2.657 RESID 57 (E): CA 59.379 59.379 59.212 0.167 RESID 57 (E): CB 28.740 28.740 28.854 -0.114 RESID 57 (E): H 7.591 7.591 8.442 -0.851 RESID 58 (C): N 118.970 118.970 117.801 1.169 RESID 58 (C): HA 3.940 3.940 3.942 -0.002 RESID 58 (C): C 178.089 178.089 177.124 0.965 RESID 58 (C): CA 63.222 63.222 62.904 0.318 RESID 58 (C): CB 26.562 26.562 26.952 -0.390 RESID 58 (C): H 8.206 8.206 7.610 0.596 RESID 59 (L): N 116.873 116.873 120.014 -3.141 RESID 59 (L): HA 4.251 4.251 4.246 0.005 RESID 59 (L): C 179.033 179.033 178.786 0.247 RESID 59 (L): CA 56.039 56.039 56.834 -0.794 RESID 59 (L): CB 41.037 41.037 41.026 0.011 RESID 59 (L): H 7.726 7.726 8.101 -0.375 RESID 60 (K): N 117.911 117.911 117.616 0.295 RESID 60 (K): HA 4.131 4.131 4.241 -0.110 RESID 60 (K): C 177.912 177.912 177.185 0.727 RESID 60 (K): CA 58.537 58.537 57.293 1.244 RESID 60 (K): CB 32.390 32.390 30.853 1.537 RESID 60 (K): H 7.298 7.298 8.362 -1.064 RESID 61 (E): N 115.507 115.507 117.682 -2.175 RESID 61 (E): HA 3.889 3.889 4.191 -0.302 RESID 61 (E): C 176.576 176.576 176.048 0.528 RESID 61 (E): CA 57.051 57.051 56.219 0.832 RESID 61 (E): CB 29.734 29.734 30.426 -0.692 RESID 61 (E): H 7.084 7.084 7.345 -0.261 RESID 62 (Y): N 118.581 118.581 118.381 0.200 RESID 62 (Y): HA 4.706 4.706 4.676 0.030 RESID 62 (Y): C 175.935 175.935 176.121 -0.186 RESID 62 (Y): CA 57.147 57.147 57.271 -0.124 RESID 62 (Y): CB 40.385 40.385 39.329 1.056 RESID 62 (Y): H 7.387 7.387 7.315 0.072 RESID 63 (T): N 109.064 109.064 113.788 -4.724 RESID 63 (T): HA 4.507 4.507 4.411 0.096 RESID 63 (T): C 175.888 175.888 175.288 0.600 RESID 63 (T): CA 61.684 61.684 61.375 0.309 RESID 63 (T): CB 70.092 70.092 69.943 0.149 RESID 63 (T): H 8.471 8.471 8.398 0.073 RESID 64 (N): N 123.204 123.204 122.300 0.904 RESID 64 (N): HA 5.171 5.171 4.846 0.325 RESID 64 (N): C 175.495 175.495 174.876 0.619 RESID 64 (N): CA 51.137 51.137 52.516 -1.379 RESID 64 (N): CB 39.680 39.680 38.369 1.311 RESID 64 (N): H 7.993 7.993 8.119 -0.126 RESID 65 (P): HA 4.270 4.270 4.329 -0.059 RESID 65 (P): CA 65.692 65.692 65.611 0.081 RESID 65 (P): CB 32.399 32.399 32.170 0.229 RESID 66 (E): N 118.060 118.060 117.128 0.932 RESID 66 (E): HA 4.132 4.132 4.038 0.094 RESID 66 (E): C 180.409 180.409 179.013 1.396 RESID 66 (E): CA 59.374 59.374 59.225 0.149 RESID 66 (E): CB 28.803 28.803 28.705 0.098 RESID 66 (E): H 8.297 8.297 8.880 -0.583 RESID 67 (Q): N 120.531 120.531 119.842 0.689 RESID 67 (Q): HA 4.167 4.167 3.967 0.200 RESID 67 (Q): C 179.072 179.072 178.555 0.517 RESID 67 (Q): CA 58.828 58.828 59.035 -0.207 RESID 67 (Q): CB 29.243 29.243 28.841 0.402 RESID 67 (Q): H 7.738 7.738 7.633 0.105 RESID 68 (I): N 119.632 119.632 118.234 1.398 RESID 68 (I): HA 3.548 3.548 3.948 -0.400 RESID 68 (I): C 178.109 178.109 178.123 -0.014 RESID 68 (I): CA 66.597 66.597 65.067 1.530 RESID 68 (I): CB 38.939 38.939 37.512 1.427 RESID 68 (I): H 7.956 7.956 7.921 0.035 RESID 69 (K): N 117.236 117.236 119.726 -2.490 RESID 69 (K): HA 3.929 3.929 3.980 -0.051 RESID 69 (K): C 180.271 180.271 178.964 1.307 RESID 69 (K): CA 59.921 59.921 59.496 0.425 RESID 69 (K): CB 32.607 32.607 32.227 0.380 RESID 69 (K): H 7.665 7.665 8.356 -0.691 RESID 70 (Q): N 118.748 118.748 119.574 -0.826 RESID 70 (Q): HA 3.855 3.855 4.061 -0.206 RESID 70 (Q): C 179.131 179.131 178.367 0.764 RESID 70 (Q): CA 58.252 58.252 58.743 -0.491 RESID 70 (Q): CB 28.677 28.677 28.363 0.314 RESID 70 (Q): H 7.787 7.787 7.769 0.018 RESID 71 (W): N 118.896 118.896 120.488 -1.592 RESID 71 (W): HA 4.043 4.043 4.286 -0.243 RESID 71 (W): C 178.679 178.679 178.383 0.296 RESID 71 (W): CA 61.949 61.949 60.742 1.207 RESID 71 (W): CB 28.244 28.244 29.468 -1.224 RESID 71 (W): H 8.374 8.374 8.642 -0.268 RESID 72 (R): N 122.698 122.698 119.077 3.621 RESID 72 (R): HA 3.819 3.819 3.980 -0.161 RESID 72 (R): C 178.561 178.561 178.268 0.293 RESID 72 (R): CA 61.032 61.032 59.696 1.336 RESID 72 (R): CB 30.269 30.269 29.769 0.500 RESID 72 (R): H 8.808 8.808 8.516 0.292 RESID 73 (K): N 116.946 116.946 119.086 -2.140 RESID 73 (K): HA 4.180 4.180 4.224 -0.044 RESID 73 (K): C 179.622 179.622 179.128 0.494 RESID 73 (K): CA 59.535 59.535 59.699 -0.164 RESID 73 (K): CB 31.715 31.715 32.323 -0.608 RESID 73 (K): H 7.380 7.380 7.674 -0.294 RESID 74 (N): N 116.434 116.434 118.980 -2.546 RESID 74 (N): HA 4.277 4.277 4.553 -0.276 RESID 74 (N): C 178.148 178.148 177.922 0.226 RESID 74 (N): CA 55.863 55.863 56.357 -0.494 RESID 74 (N): CB 38.034 38.034 38.137 -0.103 RESID 74 (N): H 8.309 8.309 8.510 -0.201 RESID 75 (L): N 118.967 118.967 121.249 -2.282 RESID 75 (L): HA 4.125 4.125 4.259 -0.134 RESID 75 (L): C 180.251 180.251 178.943 1.308 RESID 75 (L): CA 58.827 58.827 58.529 0.298 RESID 75 (L): CB 40.984 40.984 40.920 0.064 RESID 75 (L): H 8.635 8.635 8.665 -0.030 RESID 76 (W): N 118.544 118.544 119.413 -0.869 RESID 76 (W): HA 4.579 4.579 4.319 0.260 RESID 76 (W): C 180.900 180.900 179.445 1.455 RESID 76 (W): CA 61.416 61.416 60.332 1.084 RESID 76 (W): CB 29.098 29.098 29.386 -0.288 RESID 76 (W): H 8.006 8.006 7.448 0.558 RESID 77 (I): N 121.982 121.982 120.296 1.686 RESID 77 (I): HA 3.831 3.831 3.737 0.094 RESID 77 (I): C 181.254 181.254 178.162 3.092 RESID 77 (I): CA 66.041 66.041 65.403 0.637 RESID 77 (I): CB 37.350 37.350 38.150 -0.800 RESID 77 (I): H 8.893 8.893 8.874 0.019 RESID 78 (F): N 123.458 123.458 120.628 2.830 RESID 78 (F): HA 4.044 4.044 4.237 -0.193 RESID 78 (F): C 177.618 177.618 177.901 -0.283 RESID 78 (F): CA 63.080 63.080 61.507 1.573 RESID 78 (F): CB 38.710 38.710 39.064 -0.354 RESID 78 (F): H 8.753 8.753 8.148 0.605 RESID 79 (V): N 117.726 117.726 118.874 -1.148 RESID 79 (V): HA 3.479 3.479 3.636 -0.157 RESID 79 (V): C 178.876 178.876 178.510 0.366 RESID 79 (V): CA 66.813 66.813 66.081 0.732 RESID 79 (V): CB 31.572 31.572 30.542 1.030 RESID 79 (V): H 8.232 8.232 8.709 -0.477 RESID 80 (S): N 114.568 114.568 116.757 -2.189 RESID 80 (S): HA 4.339 4.339 4.344 -0.005 RESID 80 (S): C 176.261 176.261 176.369 -0.108 RESID 80 (S): CA 61.337 61.337 61.394 -0.057 RESID 80 (S): CB 62.712 62.712 62.776 -0.064 RESID 80 (S): H 8.353 8.353 8.185 0.168 RESID 81 (K): N 121.180 121.180 120.329 0.851 RESID 81 (K): HA 4.198 4.198 4.069 0.129 RESID 81 (K): C 178.305 178.305 176.882 1.423 RESID 81 (K): CA 57.104 57.104 57.525 -0.421 RESID 81 (K): CB 30.659 30.659 32.038 -1.379 RESID 81 (K): H 7.481 7.481 7.625 -0.144 RESID 82 (F): N 117.950 117.950 117.404 0.546 RESID 82 (F): HA 4.397 4.397 4.894 -0.497 RESID 82 (F): C 174.787 174.787 174.865 -0.078 RESID 82 (F): CA 58.398 58.398 57.199 1.199 RESID 82 (F): CB 38.937 38.937 39.252 -0.315 RESID 82 (F): H 8.256 8.256 7.717 0.539 RESID 83 (T): N 109.995 109.995 111.964 -1.969 RESID 83 (T): HA 4.988 4.988 4.732 0.256 RESID 83 (T): C 174.138 174.138 173.414 0.724 RESID 83 (T): CA 59.609 59.609 60.285 -0.676 RESID 83 (T): CB 71.080 71.080 71.129 -0.049 RESID 83 (T): H 7.665 7.665 7.302 0.363 RESID 84 (E): N 119.416 119.416 120.585 -1.169 RESID 84 (E): HA 4.395 4.395 4.259 0.136 RESID 84 (E): C 177.912 177.912 176.400 1.512 RESID 84 (E): CA 56.496 56.496 58.084 -1.587 RESID 84 (E): CB 29.522 29.522 29.876 -0.354 RESID 84 (E): H 8.409 8.409 8.642 -0.233 RESID 85 (F): N 120.265 120.265 120.213 0.052 RESID 85 (F): HA 4.891 4.891 4.606 0.285 RESID 85 (F): C 175.809 175.809 175.223 0.586 RESID 85 (F): CA 56.109 56.109 56.023 0.086 RESID 85 (F): CB 41.188 41.188 39.208 1.980 RESID 85 (F): H 8.210 8.210 7.351 0.859 RESID 86 (D): N 118.128 118.128 124.894 -6.766 RESID 86 (D): HA 4.736 4.736 4.479 0.257 RESID 86 (D): C 176.986 176.986 176.934 0.052 RESID 86 (D): CA 53.183 53.183 56.143 -2.960 RESID 86 (D): CB 42.533 42.533 42.103 0.430 RESID 86 (D): H 8.119 8.119 8.893 -0.774 RESID 87 (A): N 121.912 121.912 126.219 -4.307 RESID 87 (A): HA 3.989 3.989 3.897 0.092 RESID 87 (A): C 180.378 180.378 179.434 0.944 RESID 87 (A): CA 56.075 56.075 55.836 0.239 RESID 87 (A): CB 20.207 20.207 18.759 1.448 RESID 87 (A): H 8.757 8.757 8.518 0.239 RESID 88 (R): N 117.072 117.072 116.248 0.824 RESID 88 (R): HA 3.956 3.956 4.000 -0.044 RESID 88 (R): C 179.975 179.975 178.830 1.145 RESID 88 (R): CA 59.252 59.252 58.839 0.413 RESID 88 (R): CB 29.613 29.613 29.620 -0.007 RESID 88 (R): H 8.147 8.147 8.579 -0.432 RESID 89 (K): N 121.809 121.809 119.356 2.453 RESID 89 (K): HA 3.909 3.909 4.038 -0.129 RESID 89 (K): C 179.505 179.505 178.665 0.840 RESID 89 (K): CA 58.986 58.986 58.877 0.110 RESID 89 (K): CB 32.334 32.334 32.279 0.055 RESID 89 (K): H 8.022 8.022 7.776 0.246 RESID 90 (L): N 118.429 118.429 120.695 -2.266 RESID 90 (L): HA 3.744 3.744 3.889 -0.145 RESID 90 (L): C 178.069 178.069 177.715 0.354 RESID 90 (L): CA 58.043 58.043 58.171 -0.128 RESID 90 (L): CB 42.462 42.462 41.731 0.731 RESID 90 (L): H 8.139 8.139 8.549 -0.410 RESID 91 (H): N 117.214 117.214 117.110 0.104 RESID 91 (H): HA 3.979 3.979 3.303 0.676 RESID 91 (H): C 178.069 178.069 176.650 1.419 RESID 91 (H): CA 58.178 58.178 59.785 -1.607 RESID 91 (H): CB 29.428 29.428 28.982 0.446 RESID 91 (H): H 7.379 7.379 7.721 -0.342 RESID 92 (K): N 118.466 118.466 119.497 -1.031 RESID 92 (K): HA 3.635 3.635 3.575 0.060 RESID 92 (K): C 180.310 180.310 178.562 1.748 RESID 92 (K): CA 59.924 59.924 58.990 0.934 RESID 92 (K): CB 32.365 32.365 31.734 0.631 RESID 92 (K): H 7.599 7.599 7.315 0.284 RESID 93 (L): N 120.752 120.752 121.054 -0.302 RESID 93 (L): HA 3.983 3.983 3.911 0.072 RESID 93 (L): C 181.269 181.269 179.212 2.057 RESID 93 (L): CA 58.000 58.000 58.147 -0.147 RESID 93 (L): CB 42.339 42.339 41.661 0.678 RESID 93 (L): H 8.351 8.351 8.050 0.301 RESID 94 (Y): N 122.311 122.311 120.281 2.030 RESID 94 (Y): HA 4.136 4.136 4.037 0.099 RESID 94 (Y): C 176.789 176.789 177.053 -0.264 RESID 94 (Y): CA 61.300 61.300 61.610 -0.310 RESID 94 (Y): CB 38.578 38.578 38.366 0.212 RESID 94 (Y): H 8.290 8.290 8.690 -0.400 RESID 95 (K): N 117.851 117.851 118.350 -0.499 RESID 95 (K): HA 3.426 3.426 3.512 -0.086 RESID 95 (K): C 180.684 180.684 178.959 1.725 RESID 95 (K): CA 59.379 59.379 58.685 0.694 RESID 95 (K): CB 31.248 31.248 31.170 0.078 RESID 95 (K): H 8.180 8.180 7.795 0.385 RESID 96 (H): N 117.611 117.611 118.598 -0.987 RESID 96 (H): HA 4.213 4.213 4.302 -0.089 RESID 96 (H): C 178.266 178.266 177.609 0.657 RESID 96 (H): CA 59.274 59.274 58.404 0.870 RESID 96 (H): CB 30.203 30.203 29.196 1.007 RESID 96 (H): H 8.049 8.049 8.112 -0.063 RESID 97 (A): N 122.617 122.617 123.178 -0.561 RESID 97 (A): HA 4.091 4.091 4.088 0.003 RESID 97 (A): C 181.352 181.352 179.483 1.869 RESID 97 (A): CA 54.645 54.645 55.233 -0.588 RESID 97 (A): CB 17.769 17.769 18.235 -0.466 RESID 97 (A): H 8.104 8.104 8.155 -0.051 RESID 98 (I): N 111.626 111.626 118.563 -6.937 RESID 98 (I): HA 4.109 4.109 3.601 0.508 RESID 98 (I): C 178.561 178.561 177.676 0.885 RESID 98 (I): CA 62.730 62.730 64.616 -1.886 RESID 98 (I): CB 37.646 37.646 37.995 -0.349 RESID 98 (I): H 7.636 7.636 7.824 -0.188 RESID 99 (K): N 124.158 124.158 119.111 5.047 RESID 99 (K): HA 4.045 4.045 3.999 0.046 RESID 99 (K): C 179.111 179.111 178.855 0.256 RESID 99 (K): CA 59.070 59.070 58.560 0.510 RESID 99 (K): CB 32.172 32.172 31.808 0.364 RESID 99 (K): H 7.359 7.359 8.009 -0.650 RESID 100 (K): N 118.333 118.333 119.041 -0.708 RESID 100 (K): HA 4.143 4.143 4.047 0.096 RESID 100 (K): C 179.111 179.111 179.118 -0.007 RESID 100 (K): CA 57.212 57.212 58.672 -1.460 RESID 100 (K): CB 31.742 31.742 32.414 -0.672 RESID 100 (K): H 7.937 7.937 8.024 -0.087 RESID 101 (R): N 121.125 121.125 118.040 3.085 RESID 101 (R): HA 4.129 4.129 4.149 -0.020 RESID 101 (R): C 178.541 178.541 176.888 1.653 RESID 101 (R): CA 58.166 58.166 57.790 0.376 RESID 101 (R): CB 30.591 30.591 30.828 -0.237 RESID 101 (R): H 7.895 7.895 7.859 0.036 RESID 102 (Q): N 119.756 119.756 117.658 2.098 RESID 102 (Q): HA 4.207 4.207 4.497 -0.290 RESID 102 (Q): C 178.129 178.129 174.637 3.492 RESID 102 (Q): CA 56.912 56.912 55.864 1.048 RESID 102 (Q): CB 28.921 28.921 29.291 -0.370 RESID 102 (Q): H 8.167 8.167 7.676 0.491 RESID 103 (E): N 120.553 120.553 121.589 -1.036 RESID 103 (E): HA 4.200 4.200 4.284 -0.084 RESID 103 (E): C 178.286 178.286 176.139 2.147 RESID 103 (E): CA 57.505 57.505 56.787 0.718 RESID 103 (E): CB 29.924 29.924 29.388 0.536 RESID 103 (E): H 8.189 8.189 8.951 -0.762 RESID 104 (S): N 115.381 115.381 116.873 -1.492 RESID 104 (S): HA 4.431 4.431 4.355 0.076 RESID 104 (S): C 175.750 175.750 174.842 0.908 RESID 104 (S): CA 59.154 59.154 58.653 0.501 RESID 104 (S): CB 63.456 63.456 63.786 -0.330 RESID 104 (S): H 8.099 8.099 7.842 0.257 RESID 105 (Q): N 121.635 121.635 118.455 3.180 RESID 105 (Q): HA 4.335 4.335 4.507 -0.172 RESID 105 (Q): C 177.008 177.008 175.560 1.448 RESID 105 (Q): CA 56.053 56.053 55.149 0.904 RESID 105 (Q): CB 29.128 29.128 28.624 0.504 RESID 105 (Q): H 8.170 8.170 8.544 -0.374 RESID 106 (Q): N 120.850 120.850 118.757 2.093 RESID 106 (Q): HA 4.331 4.331 3.978 0.353 RESID 106 (Q): C 176.713 176.713 174.335 2.378 RESID 106 (Q): CA 55.951 55.951 56.684 -0.733 RESID 106 (Q): CB 29.254 29.254 28.145 1.109 RESID 106 (Q): H 8.281 8.281 7.912 0.369 RESID 107 (N): N 120.271 120.271 117.809 2.462 RESID 107 (N): HA 4.790 4.790 4.961 -0.171 RESID 107 (N): C 175.337 175.337 173.402 1.935 RESID 107 (N): CA 53.353 53.353 52.418 0.935 RESID 107 (N): CB 39.094 39.094 40.011 -0.917 RESID 107 (N): H 8.434 8.434 8.373 0.061 N HA C CA CB H RESID 3 (L): 4.779 -0.114 1.929 0.741 -1.083 1.075 RESID 4 (G): 1.385 ----- 0.747 0.703 ----- 0.230 RESID 5 (S): -0.742 -0.099 0.188 -0.932 1.145 -0.299 RESID 6 (L): 5.052 0.551 2.336 -1.103 2.557 0.393 RESID 7 (D): 0.972 -0.080 -1.032 -0.736 -1.571 -0.107 RESID 8 (Q): -2.081 0.130 1.355 0.645 -0.355 0.003 RESID 9 (K): 1.381 0.060 1.478 -0.303 0.274 0.103 RESID 10 (T): 2.358 -0.252 1.098 1.675 -0.759 0.556 RESID 11 (F): 1.283 -0.325 -0.308 1.237 0.278 0.326 RESID 12 (S): -1.337 -0.017 1.357 1.531 -0.022 0.488 RESID 13 (I): 0.903 0.080 1.938 2.105 1.636 -0.117 RESID 14 (C): 0.030 -0.205 -0.379 3.378 1.243 0.066 RESID 15 (K): -1.652 -0.393 1.727 0.471 0.278 0.683 RESID 16 (E): 1.071 -0.013 1.546 0.607 -0.596 -0.035 RESID 17 (R): -0.917 0.045 1.213 0.543 -0.055 0.562 RESID 18 (M): -2.833 0.259 1.062 -0.651 -2.276 -0.378 RESID 19 (R): 3.718 0.059 -0.277 0.311 0.540 -0.218 RESID 20 (P): ----- 0.135 ----- 0.715 0.796 ----- RESID 21 (V): -6.934 0.722 -0.430 -1.727 0.407 -0.335 RESID 22 (K): 0.598 0.059 0.553 -0.098 0.416 0.348 RESID 23 (A): -0.420 -0.059 1.496 0.335 -0.071 0.193 RESID 24 (A): -0.989 0.035 0.481 0.215 -0.153 -0.289 RESID 25 (L): -1.553 -0.129 0.131 0.163 -0.718 -0.374 RESID 26 (K): -2.128 0.101 -0.317 -0.805 0.253 -0.405 RESID 27 (Q): 0.086 0.054 1.709 -0.849 1.181 -0.765 RESID 28 (L): 4.284 -0.466 -0.094 3.843 -1.231 -0.292 RESID 29 (D): -5.358 0.419 0.229 -3.016 0.856 -0.312 RESID 30 (R): 0.139 0.077 -0.093 -0.858 0.081 0.016 RESID 31 (P): ----- -0.287 ----- 0.368 -0.377 ----- RESID 32 (E): 1.987 -0.012 0.213 0.322 0.434 -0.220 RESID 33 (K): 5.054 0.004 1.860 0.037 0.848 0.042 RESID 34 (G): 2.526 ----- 1.750 0.287 ----- 0.355 RESID 35 (L): -0.386 -0.211 2.118 1.173 -1.010 -0.206 RESID 36 (S): 2.499 -0.085 0.187 -0.182 0.638 0.577 RESID 37 (E): -0.972 0.028 1.224 0.365 -0.274 0.105 RESID 38 (R): -1.289 -0.029 1.714 0.228 0.192 -0.087 RESID 39 (E): 0.869 -0.056 1.370 -0.451 1.673 -0.774 RESID 40 (Q): 2.265 -0.005 1.201 0.597 0.097 0.756 RESID 41 (L): 0.581 0.190 2.164 0.023 0.216 -0.091 RESID 42 (E): 1.624 0.272 0.976 -0.502 -0.378 -0.010 RESID 43 (H): -0.490 0.139 1.554 -0.190 -0.478 -0.296 RESID 44 (T): 2.087 -0.248 2.003 0.224 0.648 0.267 RESID 45 (R): -0.063 -0.240 -0.111 1.244 1.103 0.639 RESID 46 (Q): -2.349 -0.060 2.291 0.835 -0.487 -0.233 RESID 47 (C): -0.788 -0.084 -0.010 0.420 0.098 -0.430 RESID 48 (L): -2.304 -0.138 0.614 0.115 0.623 0.031 RESID 49 (I): 3.285 -0.193 0.488 0.935 0.787 -0.131 RESID 50 (K): -1.513 0.030 2.551 0.583 0.473 -0.252 RESID 51 (I): -1.284 -0.152 0.535 -0.140 1.080 -0.229 RESID 52 (G): 1.421 ----- 2.721 0.462 ----- 0.736 RESID 53 (D): 0.653 0.052 1.525 0.203 -1.307 0.761 RESID 54 (H): 2.148 0.161 0.930 0.536 1.906 -0.284 RESID 55 (I): 1.016 -0.286 0.506 2.204 -0.052 0.029 RESID 56 (T): -0.732 -0.146 3.840 0.175 0.185 0.050 RESID 57 (E): -0.247 0.003 2.657 0.167 -0.114 -0.851 RESID 58 (C): 1.169 -0.002 0.965 0.318 -0.390 0.596 RESID 59 (L): -3.141 0.005 0.247 -0.794 0.011 -0.375 RESID 60 (K): 0.295 -0.110 0.727 1.244 1.537 -1.064 RESID 61 (E): -2.175 -0.302 0.528 0.832 -0.692 -0.261 RESID 62 (Y): 0.200 0.030 -0.186 -0.124 1.056 0.072 RESID 63 (T): -4.724 0.096 0.600 0.309 0.149 0.073 RESID 64 (N): 0.904 0.325 0.619 -1.379 1.311 -0.126 RESID 65 (P): ----- -0.059 ----- 0.081 0.229 ----- RESID 66 (E): 0.932 0.094 1.396 0.149 0.098 -0.583 RESID 67 (Q): 0.689 0.200 0.517 -0.207 0.402 0.105 RESID 68 (I): 1.398 -0.400 -0.014 1.530 1.427 0.035 RESID 69 (K): -2.490 -0.051 1.307 0.425 0.380 -0.691 RESID 70 (Q): -0.826 -0.206 0.764 -0.491 0.314 0.018 RESID 71 (W): -1.592 -0.243 0.296 1.207 -1.224 -0.268 RESID 72 (R): 3.621 -0.161 0.293 1.336 0.500 0.292 RESID 73 (K): -2.140 -0.044 0.494 -0.164 -0.608 -0.294 RESID 74 (N): -2.546 -0.276 0.226 -0.494 -0.103 -0.201 RESID 75 (L): -2.282 -0.134 1.308 0.298 0.064 -0.030 RESID 76 (W): -0.869 0.260 1.455 1.084 -0.288 0.558 RESID 77 (I): 1.686 0.094 3.092 0.637 -0.800 0.019 RESID 78 (F): 2.830 -0.193 -0.283 1.573 -0.354 0.605 RESID 79 (V): -1.148 -0.157 0.366 0.732 1.030 -0.477 RESID 80 (S): -2.189 -0.005 -0.108 -0.057 -0.064 0.168 RESID 81 (K): 0.851 0.129 1.423 -0.421 -1.379 -0.144 RESID 82 (F): 0.546 -0.497 -0.078 1.199 -0.315 0.539 RESID 83 (T): -1.969 0.256 0.724 -0.676 -0.049 0.363 RESID 84 (E): -1.169 0.136 1.512 -1.587 -0.354 -0.233 RESID 85 (F): 0.052 0.285 0.586 0.086 1.980 0.859 RESID 86 (D): -6.766 0.257 0.052 -2.960 0.430 -0.774 RESID 87 (A): -4.307 0.092 0.944 0.239 1.448 0.239 RESID 88 (R): 0.824 -0.044 1.145 0.413 -0.007 -0.432 RESID 89 (K): 2.453 -0.129 0.840 0.110 0.055 0.246 RESID 90 (L): -2.266 -0.145 0.354 -0.128 0.731 -0.410 RESID 91 (H): 0.104 0.676 1.419 -1.607 0.446 -0.342 RESID 92 (K): -1.031 0.060 1.748 0.934 0.631 0.284 RESID 93 (L): -0.302 0.072 2.057 -0.147 0.678 0.301 RESID 94 (Y): 2.030 0.099 -0.264 -0.310 0.212 -0.400 RESID 95 (K): -0.499 -0.086 1.725 0.694 0.078 0.385 RESID 96 (H): -0.987 -0.089 0.657 0.870 1.007 -0.063 RESID 97 (A): -0.561 0.003 1.869 -0.588 -0.466 -0.051 RESID 98 (I): -6.937 0.508 0.885 -1.886 -0.349 -0.188 RESID 99 (K): 5.047 0.046 0.256 0.510 0.364 -0.650 RESID 100 (K): -0.708 0.096 -0.007 -1.460 -0.672 -0.087 RESID 101 (R): 3.085 -0.020 1.653 0.376 -0.237 0.036 RESID 102 (Q): 2.098 -0.290 3.492 1.048 -0.370 0.491 RESID 103 (E): -1.036 -0.084 2.147 0.718 0.536 -0.762 RESID 104 (S): -1.492 0.076 0.908 0.501 -0.330 0.257 RESID 105 (Q): 3.180 -0.172 1.448 0.904 0.504 -0.374 RESID 106 (Q): 2.093 0.353 2.378 -0.733 1.109 0.369 RESID 107 (N): 2.462 -0.171 1.935 0.935 -0.917 0.061 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 102 Average Difference: 0.009 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 109 Average Difference: 0.004 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 103 Average Difference: -1.018 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 106 Average Difference: -0.216 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 103 Average Difference: -0.181 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 102 Average Difference: 0.009 +/- 0.416 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.708 -0.263 RESID 2 (P): C 178.089 178.089 176.913 1.176 RESID 2 (P): CA 63.306 63.306 62.459 0.847 RESID 2 (P): CB 32.468 32.468 32.024 0.444 RESID 3 (L): N 122.239 122.239 124.606 -2.367 RESID 3 (L): HA 4.297 4.297 4.187 0.110 RESID 3 (L): C 178.876 178.876 178.355 0.521 RESID 3 (L): CA 55.529 55.529 55.678 -0.149 RESID 3 (L): CB 42.150 42.150 42.141 0.009 RESID 3 (L): H 8.522 8.522 8.544 -0.022 RESID 4 (G): N 109.572 109.572 106.007 3.565 RESID 4 (G): C 174.630 174.630 173.967 0.663 RESID 4 (G): CA 45.333 45.333 44.790 0.543 RESID 4 (G): H 8.349 8.349 8.236 0.113 RESID 5 (S): N 115.481 115.481 115.355 0.126 RESID 5 (S): HA 4.513 4.513 4.146 0.367 RESID 5 (S): C 174.667 174.667 173.336 1.331 RESID 5 (S): CA 57.801 57.801 57.937 -0.136 RESID 5 (S): CB 64.536 64.536 62.124 2.412 RESID 5 (S): H 8.119 8.119 8.305 -0.186 RESID 6 (L): N 121.895 121.895 117.937 3.958 RESID 6 (L): HA 4.654 4.654 4.106 0.548 RESID 6 (L): C 177.932 177.932 176.335 1.597 RESID 6 (L): CA 53.922 53.922 55.440 -1.518 RESID 6 (L): CB 44.606 44.606 42.466 2.140 RESID 6 (L): H 8.319 8.319 8.001 0.318 RESID 7 (D): N 121.978 121.978 122.597 -0.619 RESID 7 (D): HA 4.606 4.606 4.343 0.263 RESID 7 (D): C 176.477 176.477 177.576 -1.099 RESID 7 (D): CA 53.218 53.218 55.120 -1.902 RESID 7 (D): CB 40.958 40.958 42.315 -1.357 RESID 7 (D): H 8.318 8.318 8.330 -0.012 RESID 8 (Q): N 119.885 119.885 124.882 -4.997 RESID 8 (Q): HA 4.086 4.086 3.970 0.116 RESID 8 (Q): C 179.710 179.710 178.180 1.530 RESID 8 (Q): CA 59.825 59.825 59.777 0.048 RESID 8 (Q): CB 28.484 28.484 28.781 -0.297 RESID 8 (Q): H 8.746 8.746 8.783 -0.037 RESID 9 (K): N 120.863 120.863 118.352 2.511 RESID 9 (K): HA 4.197 4.197 4.133 0.064 RESID 9 (K): C 180.333 180.333 178.668 1.665 RESID 9 (K): CA 59.374 59.374 59.970 -0.596 RESID 9 (K): CB 31.957 31.957 32.463 -0.506 RESID 9 (K): H 8.454 8.454 8.309 0.145 RESID 10 (T): N 118.654 118.654 116.705 1.949 RESID 10 (T): HA 3.985 3.985 4.183 -0.198 RESID 10 (T): C 177.904 177.904 177.204 0.700 RESID 10 (T): CA 67.618 67.618 66.522 1.096 RESID 10 (T): CB 67.523 67.523 68.405 -0.882 RESID 10 (T): H 8.531 8.531 7.777 0.754 RESID 11 (F): N 123.876 123.876 123.276 0.600 RESID 11 (F): HA 3.994 3.994 4.284 -0.290 RESID 11 (F): C 177.676 177.676 177.583 0.093 RESID 11 (F): CA 63.219 63.219 61.487 1.732 RESID 11 (F): CB 39.346 39.346 38.944 0.403 RESID 11 (F): H 9.296 9.296 8.966 0.330 RESID 12 (S): N 114.219 114.219 116.246 -2.027 RESID 12 (S): HA 4.151 4.151 4.074 0.077 RESID 12 (S): C 177.922 177.922 176.583 1.339 RESID 12 (S): CA 62.899 62.899 62.668 0.231 RESID 12 (S): CB 63.194 63.194 63.041 0.153 RESID 12 (S): H 8.306 8.306 7.911 0.395 RESID 13 (I): N 123.613 123.613 122.240 1.373 RESID 13 (I): HA 3.837 3.837 3.677 0.160 RESID 13 (I): C 179.563 179.563 177.451 2.112 RESID 13 (I): CA 65.100 65.100 65.270 -0.170 RESID 13 (I): CB 38.310 38.310 37.919 0.392 RESID 13 (I): H 7.897 7.897 8.354 -0.457 RESID 14 (C): N 118.125 118.125 118.113 0.012 RESID 14 (C): HA 3.551 3.551 3.779 -0.228 RESID 14 (C): C 176.010 176.010 176.497 -0.487 RESID 14 (C): CA 64.572 64.572 61.807 2.765 RESID 14 (C): CB 26.721 26.721 25.278 1.443 RESID 14 (C): H 8.329 8.329 8.459 -0.130 RESID 15 (K): N 118.532 118.532 120.627 -2.095 RESID 15 (K): HA 3.149 3.149 3.718 -0.569 RESID 15 (K): C 179.846 179.846 178.814 1.032 RESID 15 (K): CA 59.732 59.732 59.028 0.704 RESID 15 (K): CB 32.092 32.092 31.686 0.406 RESID 15 (K): H 8.025 8.025 6.924 1.101 RESID 16 (E): N 118.138 118.138 117.660 0.478 RESID 16 (E): HA 4.027 4.027 4.027 0.000 RESID 16 (E): C 180.959 180.959 179.325 1.634 RESID 16 (E): CA 59.142 59.142 58.419 0.723 RESID 16 (E): CB 29.113 29.113 29.588 -0.475 RESID 16 (E): H 7.403 7.403 7.584 -0.181 RESID 17 (R): N 117.969 117.969 118.276 -0.307 RESID 17 (R): HA 4.063 4.063 4.016 0.047 RESID 17 (R): C 179.544 179.544 178.939 0.605 RESID 17 (R): CA 58.155 58.155 57.108 1.047 RESID 17 (R): CB 29.967 29.967 29.701 0.266 RESID 17 (R): H 8.325 8.325 8.306 0.019 RESID 18 (M): N 113.332 113.332 117.120 -3.788 RESID 18 (M): HA 4.561 4.561 4.350 0.211 RESID 18 (M): C 176.890 176.890 176.600 0.290 RESID 18 (M): CA 53.377 53.377 54.319 -0.943 RESID 18 (M): CB 29.724 29.724 30.968 -1.244 RESID 18 (M): H 7.718 7.718 8.513 -0.795 RESID 19 (R): N 123.288 123.288 122.048 1.240 RESID 19 (R): HA 4.151 4.151 4.078 0.073 RESID 19 (R): C 176.556 176.556 175.681 0.875 RESID 19 (R): CA 61.133 61.133 61.347 -0.214 RESID 19 (R): CB 28.258 28.258 27.672 0.587 RESID 19 (R): H 7.152 7.152 7.501 -0.349 RESID 20 (P): HA 4.343 4.343 4.182 0.161 RESID 20 (P): CA 65.997 65.997 64.461 1.536 RESID 20 (P): CB 31.840 31.840 30.971 0.869 RESID 21 (V): N 105.802 105.802 109.759 -3.957 RESID 21 (V): HA 4.821 4.821 4.458 0.363 RESID 21 (V): C 176.261 176.261 176.205 0.056 RESID 21 (V): CA 59.103 59.103 60.480 -1.377 RESID 21 (V): CB 30.856 30.856 32.420 -1.564 RESID 21 (V): H 7.352 7.352 7.183 0.169 RESID 22 (K): N 122.802 122.802 122.489 0.313 RESID 22 (K): HA 3.764 3.764 3.778 -0.014 RESID 22 (K): C 178.758 178.758 178.411 0.347 RESID 22 (K): CA 60.332 60.332 60.451 -0.119 RESID 22 (K): CB 32.214 32.214 31.832 0.382 RESID 22 (K): H 7.640 7.640 7.361 0.279 RESID 23 (A): N 120.067 120.067 121.306 -1.239 RESID 23 (A): HA 4.075 4.075 3.995 0.080 RESID 23 (A): C 180.998 180.998 179.302 1.696 RESID 23 (A): CA 55.159 55.159 55.309 -0.151 RESID 23 (A): CB 17.914 17.914 18.059 -0.145 RESID 23 (A): H 8.571 8.571 8.495 0.076 RESID 24 (A): N 121.068 121.068 121.812 -0.744 RESID 24 (A): HA 4.162 4.162 4.091 0.071 RESID 24 (A): C 180.271 180.271 179.995 0.276 RESID 24 (A): CA 54.756 54.756 54.660 0.096 RESID 24 (A): CB 18.193 18.193 18.216 -0.023 RESID 24 (A): H 7.320 7.320 7.521 -0.201 RESID 25 (L): N 117.214 117.214 118.372 -1.158 RESID 25 (L): HA 3.711 3.711 3.884 -0.173 RESID 25 (L): C 179.524 179.524 179.141 0.383 RESID 25 (L): CA 57.951 57.951 57.819 0.132 RESID 25 (L): CB 40.630 40.630 41.607 -0.977 RESID 25 (L): H 7.698 7.698 8.310 -0.612 RESID 26 (K): N 116.336 116.336 116.666 -0.330 RESID 26 (K): HA 4.163 4.163 4.016 0.147 RESID 26 (K): C 179.308 179.308 179.387 -0.079 RESID 26 (K): CA 58.414 58.414 59.423 -1.009 RESID 26 (K): CB 32.166 32.166 32.467 -0.301 RESID 26 (K): H 7.675 7.675 7.863 -0.188 RESID 27 (Q): N 116.118 116.118 118.461 -2.343 RESID 27 (Q): HA 4.275 4.275 4.113 0.162 RESID 27 (Q): C 178.679 178.679 178.241 0.438 RESID 27 (Q): CA 56.807 56.807 58.331 -1.524 RESID 27 (Q): CB 30.020 30.020 28.726 1.294 RESID 27 (Q): H 7.520 7.520 8.231 -0.711 RESID 28 (L): N 121.335 121.335 117.454 3.881 RESID 28 (L): HA 4.153 4.153 4.346 -0.193 RESID 28 (L): C 178.168 178.168 177.127 1.041 RESID 28 (L): CA 58.042 58.042 55.523 2.519 RESID 28 (L): CB 41.911 41.911 41.135 0.776 RESID 28 (L): H 7.506 7.506 7.960 -0.454 RESID 29 (D): N 117.486 117.486 120.095 -2.609 RESID 29 (D): HA 4.914 4.914 4.798 0.116 RESID 29 (D): C 176.772 176.772 175.869 0.903 RESID 29 (D): CA 54.126 54.126 55.460 -1.334 RESID 29 (D): CB 42.715 42.715 43.083 -0.368 RESID 29 (D): H 8.120 8.120 7.886 0.234 RESID 30 (R): N 119.107 119.107 121.436 -2.329 RESID 30 (R): HA 4.761 4.761 4.852 -0.091 RESID 30 (R): C 173.824 173.824 173.980 -0.156 RESID 30 (R): CA 53.231 53.231 52.686 0.545 RESID 30 (R): CB 31.311 31.311 31.456 -0.145 RESID 30 (R): H 7.701 7.701 8.308 -0.607 RESID 31 (P): HA 4.266 4.266 4.600 -0.334 RESID 31 (P): CA 62.945 62.945 62.716 0.229 RESID 31 (P): CB 32.014 32.014 32.721 -0.707 RESID 32 (E): N 122.391 122.391 117.603 4.788 RESID 32 (E): HA 4.188 4.188 4.296 -0.108 RESID 32 (E): C 177.401 177.401 176.472 0.929 RESID 32 (E): CA 56.389 56.389 56.184 0.205 RESID 32 (E): CB 30.188 30.188 29.307 0.881 RESID 32 (E): H 8.454 8.454 8.316 0.138 RESID 33 (K): N 123.127 123.127 119.154 3.973 RESID 33 (K): HA 4.176 4.176 4.040 0.136 RESID 33 (K): C 178.482 178.482 176.218 2.264 RESID 33 (K): CA 57.127 57.127 56.276 0.851 RESID 33 (K): CB 32.640 32.640 31.378 1.262 RESID 33 (K): H 8.338 8.338 8.257 0.081 RESID 34 (G): N 109.507 109.507 105.532 3.975 RESID 34 (G): C 175.475 175.475 174.794 0.681 RESID 34 (G): CA 45.318 45.318 44.977 0.341 RESID 34 (G): H 8.643 8.643 7.943 0.700 RESID 35 (L): N 120.392 120.392 120.340 0.052 RESID 35 (L): HA 4.515 4.515 4.453 0.062 RESID 35 (L): C 178.797 178.797 176.745 2.052 RESID 35 (L): CA 54.449 54.449 54.072 0.377 RESID 35 (L): CB 43.116 43.116 42.423 0.693 RESID 35 (L): H 7.480 7.480 7.395 0.085 RESID 36 (S): N 118.629 118.629 114.568 4.061 RESID 36 (S): HA 4.471 4.471 4.437 0.034 RESID 36 (S): C 175.632 175.632 175.587 0.045 RESID 36 (S): CA 57.814 57.814 57.589 0.225 RESID 36 (S): CB 64.678 64.678 64.147 0.531 RESID 36 (S): H 8.838 8.838 8.162 0.676 RESID 37 (E): N 122.722 122.722 122.836 -0.114 RESID 37 (E): HA 4.014 4.014 4.052 -0.038 RESID 37 (E): C 179.976 179.976 178.648 1.328 RESID 37 (E): CA 60.578 60.578 59.377 1.200 RESID 37 (E): CB 29.349 29.349 29.680 -0.331 RESID 37 (E): H 9.018 9.018 8.955 0.063 RESID 38 (R): N 118.418 118.418 119.307 -0.889 RESID 38 (R): HA 4.113 4.113 4.096 0.017 RESID 38 (R): C 180.212 180.212 178.561 1.651 RESID 38 (R): CA 59.448 59.448 59.506 -0.058 RESID 38 (R): CB 29.807 29.807 30.203 -0.396 RESID 38 (R): H 8.509 8.509 8.305 0.204 RESID 39 (E): N 119.730 119.730 117.384 2.346 RESID 39 (E): HA 4.090 4.090 4.200 -0.110 RESID 39 (E): C 180.529 180.529 178.479 2.050 RESID 39 (E): CA 58.893 58.893 59.281 -0.388 RESID 39 (E): CB 30.557 30.557 29.082 1.475 RESID 39 (E): H 7.761 7.761 8.679 -0.918 RESID 40 (Q): N 121.665 121.665 119.355 2.310 RESID 40 (Q): HA 4.044 4.044 4.022 0.022 RESID 40 (Q): C 179.760 179.760 178.224 1.536 RESID 40 (Q): CA 59.370 59.370 58.908 0.462 RESID 40 (Q): CB 28.488 28.488 28.132 0.356 RESID 40 (Q): H 8.871 8.871 7.607 1.264 RESID 41 (L): N 121.002 121.002 120.737 0.265 RESID 41 (L): HA 4.227 4.227 4.071 0.156 RESID 41 (L): C 180.841 180.841 179.033 1.808 RESID 41 (L): CA 58.290 58.290 57.889 0.401 RESID 41 (L): CB 41.601 41.601 41.221 0.381 RESID 41 (L): H 8.140 8.140 7.751 0.389 RESID 42 (E): N 119.818 119.818 118.648 1.170 RESID 42 (E): HA 4.234 4.234 3.955 0.279 RESID 42 (E): C 179.603 179.603 178.693 0.910 RESID 42 (E): CA 58.910 58.910 59.464 -0.554 RESID 42 (E): CB 28.967 28.967 29.752 -0.785 RESID 42 (E): H 7.894 7.894 7.724 0.170 RESID 43 (H): N 119.964 119.964 119.234 0.730 RESID 43 (H): HA 4.421 4.421 4.227 0.194 RESID 43 (H): C 179.140 179.140 177.706 1.434 RESID 43 (H): CA 59.813 59.813 60.411 -0.598 RESID 43 (H): CB 29.444 29.444 29.946 -0.502 RESID 43 (H): H 8.437 8.437 8.798 -0.361 RESID 44 (T): N 117.768 117.768 115.294 2.474 RESID 44 (T): HA 3.884 3.884 3.998 -0.114 RESID 44 (T): C 179.008 179.008 176.771 2.237 RESID 44 (T): CA 67.603 67.603 67.579 0.024 RESID 44 (T): CB 68.981 68.981 68.442 0.539 RESID 44 (T): H 8.589 8.589 8.376 0.213 RESID 45 (R): N 121.750 121.750 121.813 -0.063 RESID 45 (R): HA 3.879 3.879 4.124 -0.245 RESID 45 (R): C 178.817 178.817 178.856 -0.039 RESID 45 (R): CA 60.859 60.859 59.651 1.208 RESID 45 (R): CB 30.716 30.716 29.487 1.229 RESID 45 (R): H 8.255 8.255 7.466 0.789 RESID 46 (Q): N 116.576 116.576 118.714 -2.138 RESID 46 (Q): HA 4.024 4.024 4.050 -0.026 RESID 46 (Q): C 181.018 181.018 178.576 2.442 RESID 46 (Q): CA 59.575 59.575 58.634 0.941 RESID 46 (Q): CB 27.755 27.755 28.145 -0.390 RESID 46 (Q): H 8.328 8.328 8.519 -0.191 RESID 47 (C): N 118.569 118.569 119.331 -0.762 RESID 47 (C): HA 4.083 4.083 4.109 -0.026 RESID 47 (C): C 177.244 177.244 176.833 0.411 RESID 47 (C): CA 64.104 64.104 64.008 0.096 RESID 47 (C): CB 27.063 27.063 27.508 -0.445 RESID 47 (C): H 8.029 8.029 8.552 -0.523 RESID 48 (L): N 119.873 119.873 122.457 -2.584 RESID 48 (L): HA 4.069 4.069 4.053 0.016 RESID 48 (L): C 179.839 179.839 178.803 1.036 RESID 48 (L): CA 58.313 58.313 58.312 0.001 RESID 48 (L): CB 42.225 42.225 41.698 0.527 RESID 48 (L): H 8.539 8.539 8.446 0.093 RESID 49 (I): N 119.523 119.523 115.601 3.922 RESID 49 (I): HA 3.970 3.970 3.946 0.024 RESID 49 (I): C 178.188 178.188 177.480 0.708 RESID 49 (I): CA 66.211 66.211 65.367 0.844 RESID 49 (I): CB 37.995 37.995 37.380 0.615 RESID 49 (I): H 8.516 8.516 8.465 0.051 RESID 50 (K): N 118.622 118.622 120.389 -1.767 RESID 50 (K): HA 4.193 4.193 4.055 0.138 RESID 50 (K): C 181.391 181.391 179.108 2.283 RESID 50 (K): CA 59.547 59.547 59.574 -0.027 RESID 50 (K): CB 32.590 32.590 31.952 0.638 RESID 50 (K): H 7.522 7.522 7.352 0.170 RESID 51 (I): N 119.288 119.288 119.467 -0.179 RESID 51 (I): HA 3.449 3.449 3.581 -0.132 RESID 51 (I): C 178.384 178.384 177.598 0.786 RESID 51 (I): CA 65.767 65.767 65.672 0.095 RESID 51 (I): CB 38.980 38.980 37.761 1.219 RESID 51 (I): H 8.107 8.107 8.101 0.006 RESID 52 (G): N 108.211 108.211 107.010 1.201 RESID 52 (G): C 178.168 178.168 175.460 2.708 RESID 52 (G): CA 47.064 47.064 46.525 0.539 RESID 52 (G): H 9.224 9.224 8.015 1.209 RESID 53 (D): N 124.013 124.013 123.529 0.484 RESID 53 (D): HA 4.534 4.534 4.371 0.163 RESID 53 (D): C 179.976 179.976 178.294 1.682 RESID 53 (D): CA 57.628 57.628 58.230 -0.602 RESID 53 (D): CB 39.282 39.282 40.697 -1.415 RESID 53 (D): H 9.091 9.091 8.378 0.713 RESID 54 (H): N 121.598 121.598 118.329 3.269 RESID 54 (H): HA 4.406 4.406 4.274 0.132 RESID 54 (H): C 178.982 178.982 178.064 0.918 RESID 54 (H): CA 60.460 60.460 59.661 0.799 RESID 54 (H): CB 31.567 31.567 29.952 1.615 RESID 54 (H): H 7.664 7.664 7.996 -0.332 RESID 55 (I): N 121.892 121.892 120.367 1.525 RESID 55 (I): HA 3.184 3.184 3.534 -0.350 RESID 55 (I): C 178.188 178.188 177.681 0.507 RESID 55 (I): CA 67.677 67.677 65.730 1.947 RESID 55 (I): CB 37.244 37.244 37.475 -0.231 RESID 55 (I): H 8.255 8.255 8.286 -0.031 RESID 56 (T): N 115.458 115.458 116.562 -1.104 RESID 56 (T): HA 3.759 3.759 3.946 -0.187 RESID 56 (T): C 180.195 180.195 176.718 3.477 RESID 56 (T): CA 67.551 67.551 66.704 0.847 RESID 56 (T): CB 68.756 68.756 68.299 0.457 RESID 56 (T): H 8.047 8.047 7.903 0.144 RESID 57 (E): N 121.544 121.544 120.697 0.847 RESID 57 (E): HA 3.954 3.954 4.062 -0.108 RESID 57 (E): C 180.979 180.979 177.912 3.067 RESID 57 (E): CA 59.379 59.379 59.029 0.350 RESID 57 (E): CB 28.740 28.740 28.838 -0.098 RESID 57 (E): H 7.591 7.591 8.519 -0.928 RESID 58 (C): N 118.970 118.970 116.589 2.381 RESID 58 (C): HA 3.940 3.940 4.129 -0.189 RESID 58 (C): C 178.089 178.089 177.077 1.012 RESID 58 (C): CA 63.222 63.222 61.326 1.896 RESID 58 (C): CB 26.562 26.562 28.042 -1.480 RESID 58 (C): H 8.206 8.206 7.523 0.683 RESID 59 (L): N 116.873 116.873 121.374 -4.501 RESID 59 (L): HA 4.251 4.251 4.087 0.164 RESID 59 (L): C 179.033 179.033 179.006 0.027 RESID 59 (L): CA 56.039 56.039 57.795 -1.756 RESID 59 (L): CB 41.037 41.037 41.548 -0.511 RESID 59 (L): H 7.726 7.726 8.409 -0.683 RESID 60 (K): N 117.911 117.911 117.706 0.205 RESID 60 (K): HA 4.131 4.131 4.065 0.066 RESID 60 (K): C 177.912 177.912 177.399 0.513 RESID 60 (K): CA 58.537 58.537 58.552 -0.015 RESID 60 (K): CB 32.390 32.390 31.901 0.489 RESID 60 (K): H 7.298 7.298 8.053 -0.755 RESID 61 (E): N 115.507 115.507 117.106 -1.599 RESID 61 (E): HA 3.889 3.889 4.007 -0.118 RESID 61 (E): C 176.576 176.576 176.897 -0.321 RESID 61 (E): CA 57.051 57.051 57.510 -0.459 RESID 61 (E): CB 29.734 29.734 29.936 -0.202 RESID 61 (E): H 7.084 7.084 7.454 -0.370 RESID 62 (Y): N 118.581 118.581 118.670 -0.089 RESID 62 (Y): HA 4.706 4.706 4.462 0.244 RESID 62 (Y): C 175.935 175.935 176.623 -0.688 RESID 62 (Y): CA 57.147 57.147 58.272 -1.125 RESID 62 (Y): CB 40.385 40.385 38.908 1.477 RESID 62 (Y): H 7.387 7.387 7.271 0.116 RESID 63 (T): N 109.064 109.064 112.483 -3.419 RESID 63 (T): HA 4.507 4.507 4.319 0.188 RESID 63 (T): C 175.888 175.888 174.888 1.000 RESID 63 (T): CA 61.684 61.684 62.065 -0.381 RESID 63 (T): CB 70.092 70.092 69.642 0.450 RESID 63 (T): H 8.471 8.471 8.297 0.174 RESID 64 (N): N 123.204 123.204 121.521 1.683 RESID 64 (N): HA 5.171 5.171 4.955 0.216 RESID 64 (N): C 175.495 175.495 175.335 0.160 RESID 64 (N): CA 51.137 51.137 51.608 -0.470 RESID 64 (N): CB 39.680 39.680 38.958 0.722 RESID 64 (N): H 7.993 7.993 8.118 -0.125 RESID 65 (P): HA 4.270 4.270 4.255 0.015 RESID 65 (P): CA 65.692 65.692 65.591 0.101 RESID 65 (P): CB 32.399 32.399 32.065 0.334 RESID 66 (E): N 118.060 118.060 119.231 -1.171 RESID 66 (E): HA 4.132 4.132 4.072 0.060 RESID 66 (E): C 180.409 180.409 179.137 1.272 RESID 66 (E): CA 59.374 59.374 60.081 -0.707 RESID 66 (E): CB 28.803 28.803 29.030 -0.227 RESID 66 (E): H 8.297 8.297 8.826 -0.529 RESID 67 (Q): N 120.531 120.531 118.481 2.050 RESID 67 (Q): HA 4.167 4.167 4.027 0.140 RESID 67 (Q): C 179.072 179.072 178.689 0.383 RESID 67 (Q): CA 58.828 58.828 58.908 -0.080 RESID 67 (Q): CB 29.243 29.243 28.503 0.740 RESID 67 (Q): H 7.738 7.738 8.180 -0.442 RESID 68 (I): N 119.632 119.632 117.741 1.891 RESID 68 (I): HA 3.548 3.548 3.953 -0.405 RESID 68 (I): C 178.109 178.109 178.087 0.022 RESID 68 (I): CA 66.597 66.597 64.843 1.754 RESID 68 (I): CB 38.939 38.939 37.616 1.323 RESID 68 (I): H 7.956 7.956 8.410 -0.454 RESID 69 (K): N 117.236 117.236 119.908 -2.672 RESID 69 (K): HA 3.929 3.929 4.162 -0.233 RESID 69 (K): C 180.271 180.271 178.776 1.495 RESID 69 (K): CA 59.921 59.921 59.176 0.745 RESID 69 (K): CB 32.607 32.607 32.628 -0.021 RESID 69 (K): H 7.665 7.665 8.154 -0.489 RESID 70 (Q): N 118.748 118.748 120.659 -1.911 RESID 70 (Q): HA 3.855 3.855 4.084 -0.229 RESID 70 (Q): C 179.131 179.131 178.051 1.080 RESID 70 (Q): CA 58.252 58.252 58.800 -0.548 RESID 70 (Q): CB 28.677 28.677 28.127 0.550 RESID 70 (Q): H 7.787 7.787 8.283 -0.496 RESID 71 (W): N 118.896 118.896 119.642 -0.746 RESID 71 (W): HA 4.043 4.043 4.255 -0.212 RESID 71 (W): C 178.679 178.679 178.374 0.305 RESID 71 (W): CA 61.949 61.949 60.174 1.775 RESID 71 (W): CB 28.244 28.244 29.238 -0.994 RESID 71 (W): H 8.374 8.374 8.628 -0.254 RESID 72 (R): N 122.698 122.698 119.560 3.138 RESID 72 (R): HA 3.819 3.819 3.929 -0.110 RESID 72 (R): C 178.561 178.561 178.162 0.399 RESID 72 (R): CA 61.032 61.032 59.884 1.148 RESID 72 (R): CB 30.269 30.269 30.178 0.091 RESID 72 (R): H 8.808 8.808 7.955 0.853 RESID 73 (K): N 116.946 116.946 118.079 -1.133 RESID 73 (K): HA 4.180 4.180 4.229 -0.049 RESID 73 (K): C 179.622 179.622 178.808 0.814 RESID 73 (K): CA 59.535 59.535 59.502 0.033 RESID 73 (K): CB 31.715 31.715 32.128 -0.413 RESID 73 (K): H 7.380 7.380 7.965 -0.585 RESID 74 (N): N 116.434 116.434 120.052 -3.618 RESID 74 (N): HA 4.277 4.277 4.534 -0.257 RESID 74 (N): C 178.148 178.148 178.033 0.115 RESID 74 (N): CA 55.863 55.863 55.937 -0.074 RESID 74 (N): CB 38.034 38.034 38.091 -0.057 RESID 74 (N): H 8.309 8.309 8.462 -0.153 RESID 75 (L): N 118.967 118.967 120.967 -2.000 RESID 75 (L): HA 4.125 4.125 4.229 -0.104 RESID 75 (L): C 180.251 180.251 178.956 1.295 RESID 75 (L): CA 58.827 58.827 58.567 0.260 RESID 75 (L): CB 40.984 40.984 40.918 0.066 RESID 75 (L): H 8.635 8.635 8.694 -0.059 RESID 76 (W): N 118.544 118.544 119.410 -0.866 RESID 76 (W): HA 4.579 4.579 4.278 0.301 RESID 76 (W): C 180.900 180.900 179.173 1.727 RESID 76 (W): CA 61.416 61.416 60.041 1.375 RESID 76 (W): CB 29.098 29.098 29.364 -0.266 RESID 76 (W): H 8.006 8.006 7.420 0.586 RESID 77 (I): N 121.982 121.982 119.759 2.223 RESID 77 (I): HA 3.831 3.831 3.708 0.123 RESID 77 (I): C 181.254 181.254 177.879 3.375 RESID 77 (I): CA 66.041 66.041 65.343 0.698 RESID 77 (I): CB 37.350 37.350 37.979 -0.629 RESID 77 (I): H 8.893 8.893 8.148 0.745 RESID 78 (F): N 123.458 123.458 120.866 2.592 RESID 78 (F): HA 4.044 4.044 4.255 -0.211 RESID 78 (F): C 177.618 177.618 177.147 0.471 RESID 78 (F): CA 63.080 63.080 61.196 1.884 RESID 78 (F): CB 38.710 38.710 39.046 -0.336 RESID 78 (F): H 8.753 8.753 8.033 0.720 RESID 79 (V): N 117.726 117.726 118.490 -0.764 RESID 79 (V): HA 3.479 3.479 3.342 0.137 RESID 79 (V): C 178.876 178.876 178.408 0.468 RESID 79 (V): CA 66.813 66.813 66.572 0.241 RESID 79 (V): CB 31.572 31.572 31.641 -0.069 RESID 79 (V): H 8.232 8.232 8.410 -0.178 RESID 80 (S): N 114.568 114.568 114.094 0.474 RESID 80 (S): HA 4.339 4.339 4.444 -0.105 RESID 80 (S): C 176.261 176.261 176.524 -0.263 RESID 80 (S): CA 61.337 61.337 61.558 -0.221 RESID 80 (S): CB 62.712 62.712 62.957 -0.245 RESID 80 (S): H 8.353 8.353 7.937 0.416 RESID 81 (K): N 121.180 121.180 121.004 0.176 RESID 81 (K): HA 4.198 4.198 4.133 0.065 RESID 81 (K): C 178.305 178.305 177.612 0.693 RESID 81 (K): CA 57.104 57.104 58.633 -1.529 RESID 81 (K): CB 30.659 30.659 32.446 -1.787 RESID 81 (K): H 7.481 7.481 7.305 0.176 RESID 82 (F): N 117.950 117.950 117.530 0.420 RESID 82 (F): HA 4.397 4.397 4.664 -0.267 RESID 82 (F): C 174.787 174.787 174.861 -0.074 RESID 82 (F): CA 58.398 58.398 57.437 0.961 RESID 82 (F): CB 38.937 38.937 38.380 0.557 RESID 82 (F): H 8.256 8.256 7.836 0.420 RESID 83 (T): N 109.995 109.995 112.103 -2.108 RESID 83 (T): HA 4.988 4.988 4.792 0.196 RESID 83 (T): C 174.138 174.138 173.521 0.617 RESID 83 (T): CA 59.609 59.609 59.966 -0.357 RESID 83 (T): CB 71.080 71.080 70.817 0.263 RESID 83 (T): H 7.665 7.665 7.489 0.176 RESID 84 (E): N 119.416 119.416 120.521 -1.105 RESID 84 (E): HA 4.395 4.395 4.272 0.123 RESID 84 (E): C 177.912 177.912 176.051 1.861 RESID 84 (E): CA 56.496 56.496 57.419 -0.923 RESID 84 (E): CB 29.522 29.522 29.896 -0.374 RESID 84 (E): H 8.409 8.409 8.610 -0.201 RESID 85 (F): N 120.265 120.265 120.377 -0.112 RESID 85 (F): HA 4.891 4.891 4.637 0.254 RESID 85 (F): C 175.809 175.809 174.916 0.893 RESID 85 (F): CA 56.109 56.109 57.035 -0.926 RESID 85 (F): CB 41.188 41.188 39.871 1.317 RESID 85 (F): H 8.210 8.210 7.533 0.677 RESID 86 (D): N 118.128 118.128 125.725 -7.597 RESID 86 (D): HA 4.736 4.736 4.606 0.130 RESID 86 (D): C 176.986 176.986 177.195 -0.209 RESID 86 (D): CA 53.183 53.183 55.356 -2.173 RESID 86 (D): CB 42.533 42.533 42.642 -0.109 RESID 86 (D): H 8.119 8.119 8.808 -0.689 RESID 87 (A): N 121.912 121.912 126.943 -5.031 RESID 87 (A): HA 3.989 3.989 4.074 -0.085 RESID 87 (A): C 180.378 180.378 179.429 0.949 RESID 87 (A): CA 56.075 56.075 55.518 0.557 RESID 87 (A): CB 20.207 20.207 19.012 1.195 RESID 87 (A): H 8.757 8.757 8.720 0.037 RESID 88 (R): N 117.072 117.072 116.083 0.989 RESID 88 (R): HA 3.956 3.956 3.944 0.012 RESID 88 (R): C 179.975 179.975 178.826 1.149 RESID 88 (R): CA 59.252 59.252 59.204 0.048 RESID 88 (R): CB 29.613 29.613 29.928 -0.315 RESID 88 (R): H 8.147 8.147 8.565 -0.418 RESID 89 (K): N 121.809 121.809 119.455 2.354 RESID 89 (K): HA 3.909 3.909 4.155 -0.246 RESID 89 (K): C 179.505 179.505 178.549 0.956 RESID 89 (K): CA 58.986 58.986 58.628 0.358 RESID 89 (K): CB 32.334 32.334 32.420 -0.086 RESID 89 (K): H 8.022 8.022 7.764 0.258 RESID 90 (L): N 118.429 118.429 121.100 -2.671 RESID 90 (L): HA 3.744 3.744 3.655 0.089 RESID 90 (L): C 178.069 178.069 177.840 0.229 RESID 90 (L): CA 58.043 58.043 58.895 -0.852 RESID 90 (L): CB 42.462 42.462 41.709 0.753 RESID 90 (L): H 8.139 8.139 8.360 -0.221 RESID 91 (H): N 117.214 117.214 116.225 0.989 RESID 91 (H): HA 3.979 3.979 3.433 0.546 RESID 91 (H): C 178.069 178.069 177.304 0.765 RESID 91 (H): CA 58.178 58.178 58.217 -0.039 RESID 91 (H): CB 29.428 29.428 29.400 0.028 RESID 91 (H): H 7.379 7.379 7.381 -0.002 RESID 92 (K): N 118.466 118.466 120.302 -1.836 RESID 92 (K): HA 3.635 3.635 3.919 -0.284 RESID 92 (K): C 180.310 180.310 178.592 1.718 RESID 92 (K): CA 59.924 59.924 59.111 0.813 RESID 92 (K): CB 32.365 32.365 32.215 0.150 RESID 92 (K): H 7.599 7.599 7.397 0.202 RESID 93 (L): N 120.752 120.752 120.488 0.264 RESID 93 (L): HA 3.983 3.983 3.782 0.201 RESID 93 (L): C 181.269 181.269 179.046 2.223 RESID 93 (L): CA 58.000 58.000 58.145 -0.145 RESID 93 (L): CB 42.339 42.339 41.627 0.712 RESID 93 (L): H 8.351 8.351 8.033 0.318 RESID 94 (Y): N 122.311 122.311 119.686 2.625 RESID 94 (Y): HA 4.136 4.136 4.042 0.094 RESID 94 (Y): C 176.789 176.789 177.383 -0.594 RESID 94 (Y): CA 61.300 61.300 61.157 0.143 RESID 94 (Y): CB 38.578 38.578 38.285 0.292 RESID 94 (Y): H 8.290 8.290 8.790 -0.500 RESID 95 (K): N 117.851 117.851 118.649 -0.798 RESID 95 (K): HA 3.426 3.426 3.538 -0.112 RESID 95 (K): C 180.684 180.684 179.096 1.588 RESID 95 (K): CA 59.379 59.379 59.669 -0.290 RESID 95 (K): CB 31.248 31.248 32.156 -0.908 RESID 95 (K): H 8.180 8.180 7.925 0.255 RESID 96 (H): N 117.611 117.611 117.188 0.423 RESID 96 (H): HA 4.213 4.213 4.344 -0.131 RESID 96 (H): C 178.266 178.266 177.580 0.686 RESID 96 (H): CA 59.274 59.274 58.420 0.854 RESID 96 (H): CB 30.203 30.203 29.543 0.660 RESID 96 (H): H 8.049 8.049 8.218 -0.169 RESID 97 (A): N 122.617 122.617 121.795 0.822 RESID 97 (A): HA 4.091 4.091 4.188 -0.097 RESID 97 (A): C 181.352 181.352 178.995 2.357 RESID 97 (A): CA 54.645 54.645 54.604 0.041 RESID 97 (A): CB 17.769 17.769 18.215 -0.446 RESID 97 (A): H 8.104 8.104 8.131 -0.027 RESID 98 (I): N 111.626 111.626 119.258 -7.632 RESID 98 (I): HA 4.109 4.109 3.909 0.200 RESID 98 (I): C 178.561 178.561 176.767 1.794 RESID 98 (I): CA 62.730 62.730 63.137 -0.407 RESID 98 (I): CB 37.646 37.646 38.602 -0.956 RESID 98 (I): H 7.636 7.636 7.891 -0.255 RESID 99 (K): N 124.158 124.158 121.173 2.985 RESID 99 (K): HA 4.045 4.045 3.827 0.218 RESID 99 (K): C 179.111 179.111 178.018 1.093 RESID 99 (K): CA 59.070 59.070 59.442 -0.372 RESID 99 (K): CB 32.172 32.172 32.117 0.055 RESID 99 (K): H 7.359 7.359 7.945 -0.586 RESID 100 (K): N 118.333 118.333 116.745 1.588 RESID 100 (K): HA 4.143 4.143 3.934 0.209 RESID 100 (K): C 179.111 179.111 179.165 -0.054 RESID 100 (K): CA 57.212 57.212 58.527 -1.315 RESID 100 (K): CB 31.742 31.742 31.645 0.097 RESID 100 (K): H 7.937 7.937 7.910 0.027 RESID 101 (R): N 121.125 121.125 119.430 1.695 RESID 101 (R): HA 4.129 4.129 4.144 -0.015 RESID 101 (R): C 178.541 178.541 178.826 -0.285 RESID 101 (R): CA 58.166 58.166 58.181 -0.015 RESID 101 (R): CB 30.591 30.591 30.277 0.314 RESID 101 (R): H 7.895 7.895 7.735 0.160 RESID 102 (Q): N 119.756 119.756 119.109 0.647 RESID 102 (Q): HA 4.207 4.207 4.250 -0.043 RESID 102 (Q): C 178.129 178.129 175.408 2.721 RESID 102 (Q): CA 56.912 56.912 55.080 1.832 RESID 102 (Q): CB 28.921 28.921 27.606 1.315 RESID 102 (Q): H 8.167 8.167 7.867 0.300 RESID 103 (E): N 120.553 120.553 121.773 -1.220 RESID 103 (E): HA 4.200 4.200 4.110 0.090 RESID 103 (E): C 178.286 178.286 176.328 1.958 RESID 103 (E): CA 57.505 57.505 57.801 -0.296 RESID 103 (E): CB 29.924 29.924 29.619 0.305 RESID 103 (E): H 8.189 8.189 7.950 0.239 RESID 104 (S): N 115.381 115.381 117.395 -2.014 RESID 104 (S): HA 4.431 4.431 4.614 -0.183 RESID 104 (S): C 175.750 175.750 172.845 2.905 RESID 104 (S): CA 59.154 59.154 57.460 1.694 RESID 104 (S): CB 63.456 63.456 64.402 -0.946 RESID 104 (S): H 8.099 8.099 8.137 -0.038 RESID 105 (Q): N 121.635 121.635 122.305 -0.670 RESID 105 (Q): HA 4.335 4.335 4.945 -0.610 RESID 105 (Q): C 177.008 177.008 174.307 2.701 RESID 105 (Q): CA 56.053 56.053 55.508 0.545 RESID 105 (Q): CB 29.128 29.128 30.217 -1.089 RESID 105 (Q): H 8.170 8.170 8.722 -0.552 RESID 106 (Q): N 120.850 120.850 119.984 0.866 RESID 106 (Q): HA 4.331 4.331 4.402 -0.071 RESID 106 (Q): C 176.713 176.713 175.204 1.509 RESID 106 (Q): CA 55.951 55.951 54.924 1.027 RESID 106 (Q): CB 29.254 29.254 30.232 -0.978 RESID 106 (Q): H 8.281 8.281 8.221 0.060 RESID 107 (N): N 120.271 120.271 117.179 3.092 RESID 107 (N): HA 4.790 4.790 4.523 0.267 RESID 107 (N): C 175.337 175.337 174.383 0.954 RESID 107 (N): CA 53.353 53.353 54.477 -1.124 RESID 107 (N): CB 39.094 39.094 37.994 1.100 RESID 107 (N): H 8.434 8.434 8.987 -0.553 N HA C CA CB H RESID 3 (L): -2.367 0.110 0.521 -0.149 0.009 -0.022 RESID 4 (G): 3.565 ----- 0.663 0.543 ----- 0.113 RESID 5 (S): 0.126 0.367 1.331 -0.136 2.412 -0.186 RESID 6 (L): 3.958 0.548 1.597 -1.518 2.140 0.318 RESID 7 (D): -0.619 0.263 -1.099 -1.902 -1.357 -0.012 RESID 8 (Q): -4.997 0.116 1.530 0.048 -0.297 -0.037 RESID 9 (K): 2.511 0.064 1.665 -0.596 -0.506 0.145 RESID 10 (T): 1.949 -0.198 0.700 1.096 -0.882 0.754 RESID 11 (F): 0.600 -0.290 0.093 1.732 0.403 0.330 RESID 12 (S): -2.027 0.077 1.339 0.231 0.153 0.395 RESID 13 (I): 1.373 0.160 2.112 -0.170 0.392 -0.457 RESID 14 (C): 0.012 -0.228 -0.487 2.765 1.443 -0.130 RESID 15 (K): -2.095 -0.569 1.032 0.704 0.406 1.101 RESID 16 (E): 0.478 0.000 1.634 0.723 -0.475 -0.181 RESID 17 (R): -0.307 0.047 0.605 1.047 0.266 0.019 RESID 18 (M): -3.788 0.211 0.290 -0.943 -1.244 -0.795 RESID 19 (R): 1.240 0.073 0.875 -0.214 0.587 -0.349 RESID 20 (P): ----- 0.161 ----- 1.536 0.869 ----- RESID 21 (V): -3.957 0.363 0.056 -1.377 -1.564 0.169 RESID 22 (K): 0.313 -0.014 0.347 -0.119 0.382 0.279 RESID 23 (A): -1.239 0.080 1.696 -0.151 -0.145 0.076 RESID 24 (A): -0.744 0.071 0.276 0.096 -0.023 -0.201 RESID 25 (L): -1.158 -0.173 0.383 0.132 -0.977 -0.612 RESID 26 (K): -0.330 0.147 -0.079 -1.009 -0.301 -0.188 RESID 27 (Q): -2.343 0.162 0.438 -1.524 1.294 -0.711 RESID 28 (L): 3.881 -0.193 1.041 2.519 0.776 -0.454 RESID 29 (D): -2.609 0.116 0.903 -1.334 -0.368 0.234 RESID 30 (R): -2.329 -0.091 -0.156 0.545 -0.145 -0.607 RESID 31 (P): ----- -0.334 ----- 0.229 -0.707 ----- RESID 32 (E): 4.788 -0.108 0.929 0.205 0.881 0.138 RESID 33 (K): 3.973 0.136 2.264 0.851 1.262 0.081 RESID 34 (G): 3.975 ----- 0.681 0.341 ----- 0.700 RESID 35 (L): 0.052 0.062 2.052 0.377 0.693 0.085 RESID 36 (S): 4.061 0.034 0.045 0.225 0.531 0.676 RESID 37 (E): -0.114 -0.038 1.328 1.200 -0.331 0.063 RESID 38 (R): -0.889 0.017 1.651 -0.058 -0.396 0.204 RESID 39 (E): 2.346 -0.110 2.050 -0.388 1.475 -0.918 RESID 40 (Q): 2.310 0.022 1.536 0.462 0.356 1.264 RESID 41 (L): 0.265 0.156 1.808 0.401 0.381 0.389 RESID 42 (E): 1.170 0.279 0.910 -0.554 -0.785 0.170 RESID 43 (H): 0.730 0.194 1.434 -0.598 -0.502 -0.361 RESID 44 (T): 2.474 -0.114 2.237 0.024 0.539 0.213 RESID 45 (R): -0.063 -0.245 -0.039 1.208 1.229 0.789 RESID 46 (Q): -2.138 -0.026 2.442 0.941 -0.390 -0.191 RESID 47 (C): -0.762 -0.026 0.411 0.096 -0.445 -0.523 RESID 48 (L): -2.584 0.016 1.036 0.001 0.527 0.093 RESID 49 (I): 3.922 0.024 0.708 0.844 0.615 0.051 RESID 50 (K): -1.767 0.138 2.283 -0.027 0.638 0.170 RESID 51 (I): -0.179 -0.132 0.786 0.095 1.219 0.006 RESID 52 (G): 1.201 ----- 2.708 0.539 ----- 1.209 RESID 53 (D): 0.484 0.163 1.682 -0.602 -1.415 0.713 RESID 54 (H): 3.269 0.132 0.918 0.799 1.615 -0.332 RESID 55 (I): 1.525 -0.350 0.507 1.947 -0.231 -0.031 RESID 56 (T): -1.104 -0.187 3.477 0.847 0.457 0.144 RESID 57 (E): 0.847 -0.108 3.067 0.350 -0.098 -0.928 RESID 58 (C): 2.381 -0.189 1.012 1.896 -1.480 0.683 RESID 59 (L): -4.501 0.164 0.027 -1.756 -0.511 -0.683 RESID 60 (K): 0.205 0.066 0.513 -0.015 0.489 -0.755 RESID 61 (E): -1.599 -0.118 -0.321 -0.459 -0.202 -0.370 RESID 62 (Y): -0.089 0.244 -0.688 -1.125 1.477 0.116 RESID 63 (T): -3.419 0.188 1.000 -0.381 0.450 0.174 RESID 64 (N): 1.683 0.216 0.160 -0.470 0.722 -0.125 RESID 65 (P): ----- 0.015 ----- 0.101 0.334 ----- RESID 66 (E): -1.171 0.060 1.272 -0.707 -0.227 -0.529 RESID 67 (Q): 2.050 0.140 0.383 -0.080 0.740 -0.442 RESID 68 (I): 1.891 -0.405 0.022 1.754 1.323 -0.454 RESID 69 (K): -2.672 -0.233 1.495 0.745 -0.021 -0.489 RESID 70 (Q): -1.911 -0.229 1.080 -0.548 0.550 -0.496 RESID 71 (W): -0.746 -0.212 0.305 1.775 -0.994 -0.254 RESID 72 (R): 3.138 -0.110 0.399 1.148 0.091 0.853 RESID 73 (K): -1.133 -0.049 0.814 0.033 -0.413 -0.585 RESID 74 (N): -3.618 -0.257 0.115 -0.074 -0.057 -0.153 RESID 75 (L): -2.000 -0.104 1.295 0.260 0.066 -0.059 RESID 76 (W): -0.866 0.301 1.727 1.375 -0.266 0.586 RESID 77 (I): 2.223 0.123 3.375 0.698 -0.629 0.745 RESID 78 (F): 2.592 -0.211 0.471 1.884 -0.336 0.720 RESID 79 (V): -0.764 0.137 0.468 0.241 -0.069 -0.178 RESID 80 (S): 0.474 -0.105 -0.263 -0.221 -0.245 0.416 RESID 81 (K): 0.176 0.065 0.693 -1.529 -1.787 0.176 RESID 82 (F): 0.420 -0.267 -0.074 0.961 0.557 0.420 RESID 83 (T): -2.108 0.196 0.617 -0.357 0.263 0.176 RESID 84 (E): -1.105 0.123 1.861 -0.923 -0.374 -0.201 RESID 85 (F): -0.112 0.254 0.893 -0.926 1.317 0.677 RESID 86 (D): -7.597 0.130 -0.209 -2.173 -0.109 -0.689 RESID 87 (A): -5.031 -0.085 0.949 0.557 1.195 0.037 RESID 88 (R): 0.989 0.012 1.149 0.048 -0.315 -0.418 RESID 89 (K): 2.354 -0.246 0.956 0.358 -0.086 0.258 RESID 90 (L): -2.671 0.089 0.229 -0.852 0.753 -0.221 RESID 91 (H): 0.989 0.546 0.765 -0.039 0.028 -0.002 RESID 92 (K): -1.836 -0.284 1.718 0.813 0.150 0.202 RESID 93 (L): 0.264 0.201 2.223 -0.145 0.712 0.318 RESID 94 (Y): 2.625 0.094 -0.594 0.143 0.292 -0.500 RESID 95 (K): -0.798 -0.112 1.588 -0.290 -0.908 0.255 RESID 96 (H): 0.423 -0.131 0.686 0.854 0.660 -0.169 RESID 97 (A): 0.822 -0.097 2.357 0.041 -0.446 -0.027 RESID 98 (I): -7.632 0.200 1.794 -0.407 -0.956 -0.255 RESID 99 (K): 2.985 0.218 1.093 -0.372 0.055 -0.586 RESID 100 (K): 1.588 0.209 -0.054 -1.315 0.097 0.027 RESID 101 (R): 1.695 -0.015 -0.285 -0.015 0.314 0.160 RESID 102 (Q): 0.647 -0.043 2.721 1.832 1.315 0.300 RESID 103 (E): -1.220 0.090 1.958 -0.296 0.305 0.239 RESID 104 (S): -2.014 -0.183 2.905 1.694 -0.946 -0.038 RESID 105 (Q): -0.670 -0.610 2.701 0.545 -1.089 -0.552 RESID 106 (Q): 0.866 -0.071 1.509 1.027 -0.978 0.060 RESID 107 (N): 3.092 0.267 0.954 -1.124 1.100 -0.553 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 102 Average Difference: 0.037 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 109 Average Difference: -0.009 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 103 Average Difference: -1.021 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 106 Average Difference: -0.164 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 103 Average Difference: -0.124 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 102 Average Difference: -0.007 +/- 0.462 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.534 -0.089 RESID 2 (P): C 178.089 178.089 177.086 1.003 RESID 2 (P): CA 63.306 63.306 62.591 0.715 RESID 2 (P): CB 32.468 32.468 31.988 0.480 RESID 3 (L): N 122.239 122.239 118.998 3.241 RESID 3 (L): HA 4.297 4.297 4.700 -0.403 RESID 3 (L): C 178.876 178.876 178.129 0.747 RESID 3 (L): CA 55.529 55.529 54.564 0.965 RESID 3 (L): CB 42.150 42.150 42.162 -0.012 RESID 3 (L): H 8.522 8.522 7.896 0.626 RESID 4 (G): N 109.572 109.572 106.346 3.226 RESID 4 (G): C 174.630 174.630 174.080 0.550 RESID 4 (G): CA 45.333 45.333 45.256 0.077 RESID 4 (G): H 8.349 8.349 8.855 -0.506 RESID 5 (S): N 115.481 115.481 115.487 -0.006 RESID 5 (S): HA 4.513 4.513 4.561 -0.048 RESID 5 (S): C 174.667 174.667 174.161 0.506 RESID 5 (S): CA 57.801 57.801 57.703 0.098 RESID 5 (S): CB 64.536 64.536 65.517 -0.981 RESID 5 (S): H 8.119 8.119 7.815 0.304 RESID 6 (L): N 121.895 121.895 121.848 0.047 RESID 6 (L): HA 4.654 4.654 4.057 0.597 RESID 6 (L): C 177.932 177.932 176.114 1.818 RESID 6 (L): CA 53.922 53.922 55.018 -1.096 RESID 6 (L): CB 44.606 44.606 41.078 3.528 RESID 6 (L): H 8.319 8.319 8.557 -0.238 RESID 7 (D): N 121.978 121.978 121.525 0.453 RESID 7 (D): HA 4.606 4.606 4.581 0.025 RESID 7 (D): C 176.477 176.477 177.285 -0.808 RESID 7 (D): CA 53.218 53.218 54.630 -1.412 RESID 7 (D): CB 40.958 40.958 43.212 -2.254 RESID 7 (D): H 8.318 8.318 8.556 -0.238 RESID 8 (Q): N 119.885 119.885 122.402 -2.517 RESID 8 (Q): HA 4.086 4.086 4.063 0.023 RESID 8 (Q): C 179.710 179.710 177.961 1.749 RESID 8 (Q): CA 59.825 59.825 59.146 0.679 RESID 8 (Q): CB 28.484 28.484 28.523 -0.039 RESID 8 (Q): H 8.746 8.746 8.863 -0.117 RESID 9 (K): N 120.863 120.863 119.989 0.874 RESID 9 (K): HA 4.197 4.197 4.019 0.178 RESID 9 (K): C 180.333 180.333 178.743 1.590 RESID 9 (K): CA 59.374 59.374 60.283 -0.909 RESID 9 (K): CB 31.957 31.957 31.560 0.397 RESID 9 (K): H 8.454 8.454 8.556 -0.102 RESID 10 (T): N 118.654 118.654 115.965 2.689 RESID 10 (T): HA 3.985 3.985 4.275 -0.290 RESID 10 (T): C 177.904 177.904 176.589 1.315 RESID 10 (T): CA 67.618 67.618 67.364 0.254 RESID 10 (T): CB 67.523 67.523 68.389 -0.866 RESID 10 (T): H 8.531 8.531 8.073 0.458 RESID 11 (F): N 123.876 123.876 123.319 0.557 RESID 11 (F): HA 3.994 3.994 4.474 -0.480 RESID 11 (F): C 177.676 177.676 177.713 -0.037 RESID 11 (F): CA 63.219 63.219 60.279 2.940 RESID 11 (F): CB 39.346 39.346 38.898 0.448 RESID 11 (F): H 9.296 9.296 9.062 0.234 RESID 12 (S): N 114.219 114.219 116.228 -2.009 RESID 12 (S): HA 4.151 4.151 4.154 -0.003 RESID 12 (S): C 177.922 177.922 177.095 0.827 RESID 12 (S): CA 62.899 62.899 62.046 0.853 RESID 12 (S): CB 63.194 63.194 62.925 0.270 RESID 12 (S): H 8.306 8.306 8.537 -0.231 RESID 13 (I): N 123.613 123.613 122.573 1.040 RESID 13 (I): HA 3.837 3.837 3.699 0.138 RESID 13 (I): C 179.563 179.563 177.652 1.911 RESID 13 (I): CA 65.100 65.100 65.450 -0.350 RESID 13 (I): CB 38.310 38.310 38.068 0.242 RESID 13 (I): H 7.897 7.897 8.561 -0.664 RESID 14 (C): N 118.125 118.125 118.027 0.098 RESID 14 (C): HA 3.551 3.551 3.846 -0.295 RESID 14 (C): C 176.010 176.010 176.662 -0.652 RESID 14 (C): CA 64.572 64.572 61.880 2.692 RESID 14 (C): CB 26.721 26.721 25.612 1.109 RESID 14 (C): H 8.329 8.329 8.161 0.168 RESID 15 (K): N 118.532 118.532 120.727 -2.195 RESID 15 (K): HA 3.149 3.149 3.860 -0.711 RESID 15 (K): C 179.846 179.846 178.185 1.661 RESID 15 (K): CA 59.732 59.732 59.036 0.696 RESID 15 (K): CB 32.092 32.092 31.898 0.194 RESID 15 (K): H 8.025 8.025 7.953 0.072 RESID 16 (E): N 118.138 118.138 117.553 0.585 RESID 16 (E): HA 4.027 4.027 4.026 0.001 RESID 16 (E): C 180.959 180.959 179.180 1.779 RESID 16 (E): CA 59.142 59.142 58.664 0.478 RESID 16 (E): CB 29.113 29.113 29.880 -0.766 RESID 16 (E): H 7.403 7.403 7.926 -0.523 RESID 17 (R): N 117.969 117.969 117.154 0.815 RESID 17 (R): HA 4.063 4.063 4.043 0.020 RESID 17 (R): C 179.544 179.544 178.793 0.751 RESID 17 (R): CA 58.155 58.155 57.736 0.419 RESID 17 (R): CB 29.967 29.967 30.312 -0.345 RESID 17 (R): H 8.325 8.325 7.975 0.350 RESID 18 (M): N 113.332 113.332 119.119 -5.787 RESID 18 (M): HA 4.561 4.561 4.500 0.061 RESID 18 (M): C 176.890 176.890 175.524 1.366 RESID 18 (M): CA 53.377 53.377 54.018 -0.641 RESID 18 (M): CB 29.724 29.724 30.078 -0.354 RESID 18 (M): H 7.718 7.718 8.064 -0.346 RESID 19 (R): N 123.288 123.288 121.134 2.154 RESID 19 (R): HA 4.151 4.151 4.447 -0.296 RESID 19 (R): C 176.556 176.556 176.824 -0.268 RESID 19 (R): CA 61.133 61.133 60.553 0.580 RESID 19 (R): CB 28.258 28.258 28.978 -0.720 RESID 19 (R): H 7.152 7.152 7.558 -0.406 RESID 20 (P): HA 4.343 4.343 4.247 0.096 RESID 20 (P): CA 65.997 65.997 65.354 0.643 RESID 20 (P): CB 31.840 31.840 31.255 0.586 RESID 21 (V): N 105.802 105.802 113.215 -7.413 RESID 21 (V): HA 4.821 4.821 4.045 0.776 RESID 21 (V): C 176.261 176.261 176.756 -0.495 RESID 21 (V): CA 59.103 59.103 61.336 -2.233 RESID 21 (V): CB 30.856 30.856 30.719 0.137 RESID 21 (V): H 7.352 7.352 7.726 -0.374 RESID 22 (K): N 122.802 122.802 122.146 0.656 RESID 22 (K): HA 3.764 3.764 3.810 -0.046 RESID 22 (K): C 178.758 178.758 177.674 1.084 RESID 22 (K): CA 60.332 60.332 59.845 0.487 RESID 22 (K): CB 32.214 32.214 32.154 0.061 RESID 22 (K): H 7.640 7.640 7.455 0.185 RESID 23 (A): N 120.067 120.067 121.321 -1.254 RESID 23 (A): HA 4.075 4.075 4.029 0.046 RESID 23 (A): C 180.998 180.998 179.469 1.529 RESID 23 (A): CA 55.159 55.159 55.112 0.047 RESID 23 (A): CB 17.914 17.914 17.769 0.145 RESID 23 (A): H 8.571 8.571 8.347 0.224 RESID 24 (A): N 121.068 121.068 121.269 -0.201 RESID 24 (A): HA 4.162 4.162 4.022 0.140 RESID 24 (A): C 180.271 180.271 179.482 0.789 RESID 24 (A): CA 54.756 54.756 54.501 0.255 RESID 24 (A): CB 18.193 18.193 18.198 -0.005 RESID 24 (A): H 7.320 7.320 7.561 -0.241 RESID 25 (L): N 117.214 117.214 120.370 -3.156 RESID 25 (L): HA 3.711 3.711 3.887 -0.176 RESID 25 (L): C 179.524 179.524 178.963 0.561 RESID 25 (L): CA 57.951 57.951 58.266 -0.314 RESID 25 (L): CB 40.630 40.630 41.619 -0.989 RESID 25 (L): H 7.698 7.698 8.279 -0.581 RESID 26 (K): N 116.336 116.336 117.796 -1.460 RESID 26 (K): HA 4.163 4.163 4.124 0.039 RESID 26 (K): C 179.308 179.308 178.810 0.498 RESID 26 (K): CA 58.414 58.414 58.980 -0.566 RESID 26 (K): CB 32.166 32.166 32.361 -0.195 RESID 26 (K): H 7.675 7.675 7.892 -0.217 RESID 27 (Q): N 116.118 116.118 118.968 -2.850 RESID 27 (Q): HA 4.275 4.275 4.312 -0.037 RESID 27 (Q): C 178.679 178.679 178.145 0.534 RESID 27 (Q): CA 56.807 56.807 58.443 -1.636 RESID 27 (Q): CB 30.020 30.020 28.727 1.293 RESID 27 (Q): H 7.520 7.520 8.160 -0.640 RESID 28 (L): N 121.335 121.335 118.185 3.150 RESID 28 (L): HA 4.153 4.153 4.322 -0.169 RESID 28 (L): C 178.168 178.168 177.630 0.538 RESID 28 (L): CA 58.042 58.042 56.233 1.810 RESID 28 (L): CB 41.911 41.911 40.983 0.927 RESID 28 (L): H 7.506 7.506 7.912 -0.406 RESID 29 (D): N 117.486 117.486 120.963 -3.477 RESID 29 (D): HA 4.914 4.914 4.692 0.222 RESID 29 (D): C 176.772 176.772 176.258 0.514 RESID 29 (D): CA 54.126 54.126 55.803 -1.677 RESID 29 (D): CB 42.715 42.715 42.714 0.001 RESID 29 (D): H 8.120 8.120 8.073 0.047 RESID 30 (R): N 119.107 119.107 121.260 -2.153 RESID 30 (R): HA 4.761 4.761 4.923 -0.162 RESID 30 (R): C 173.824 173.824 174.850 -1.026 RESID 30 (R): CA 53.231 53.231 53.207 0.024 RESID 30 (R): CB 31.311 31.311 31.391 -0.080 RESID 30 (R): H 7.701 7.701 8.453 -0.752 RESID 31 (P): HA 4.266 4.266 4.681 -0.415 RESID 31 (P): CA 62.945 62.945 62.544 0.401 RESID 31 (P): CB 32.014 32.014 32.601 -0.587 RESID 32 (E): N 122.391 122.391 118.855 3.536 RESID 32 (E): HA 4.188 4.188 4.506 -0.318 RESID 32 (E): C 177.401 177.401 175.319 2.082 RESID 32 (E): CA 56.389 56.389 55.156 1.233 RESID 32 (E): CB 30.188 30.188 31.751 -1.563 RESID 32 (E): H 8.454 8.454 8.433 0.021 RESID 33 (K): N 123.127 123.127 120.887 2.240 RESID 33 (K): HA 4.176 4.176 4.528 -0.352 RESID 33 (K): C 178.482 178.482 176.452 2.030 RESID 33 (K): CA 57.127 57.127 55.809 1.318 RESID 33 (K): CB 32.640 32.640 33.025 -0.385 RESID 33 (K): H 8.338 8.338 8.331 0.007 RESID 34 (G): N 109.507 109.507 108.285 1.222 RESID 34 (G): C 175.475 175.475 174.309 1.166 RESID 34 (G): CA 45.318 45.318 45.367 -0.049 RESID 34 (G): H 8.643 8.643 8.061 0.582 RESID 35 (L): N 120.392 120.392 120.862 -0.470 RESID 35 (L): HA 4.515 4.515 4.506 0.009 RESID 35 (L): C 178.797 178.797 176.678 2.119 RESID 35 (L): CA 54.449 54.449 55.380 -0.931 RESID 35 (L): CB 43.116 43.116 42.047 1.069 RESID 35 (L): H 7.480 7.480 7.520 -0.040 RESID 36 (S): N 118.629 118.629 110.789 7.840 RESID 36 (S): HA 4.471 4.471 4.587 -0.116 RESID 36 (S): C 175.632 175.632 173.893 1.739 RESID 36 (S): CA 57.814 57.814 57.796 0.018 RESID 36 (S): CB 64.678 64.678 64.137 0.541 RESID 36 (S): H 8.838 8.838 7.618 1.220 RESID 37 (E): N 122.722 122.722 123.089 -0.367 RESID 37 (E): HA 4.014 4.014 4.066 -0.052 RESID 37 (E): C 179.976 179.976 178.252 1.724 RESID 37 (E): CA 60.578 60.578 59.639 0.939 RESID 37 (E): CB 29.349 29.349 29.679 -0.330 RESID 37 (E): H 9.018 9.018 9.024 -0.006 RESID 38 (R): N 118.418 118.418 119.722 -1.304 RESID 38 (R): HA 4.113 4.113 4.102 0.011 RESID 38 (R): C 180.212 180.212 178.528 1.684 RESID 38 (R): CA 59.448 59.448 59.412 0.036 RESID 38 (R): CB 29.807 29.807 29.806 0.001 RESID 38 (R): H 8.509 8.509 8.434 0.075 RESID 39 (E): N 119.730 119.730 118.253 1.477 RESID 39 (E): HA 4.090 4.090 4.075 0.015 RESID 39 (E): C 180.529 180.529 179.364 1.165 RESID 39 (E): CA 58.893 58.893 59.898 -1.005 RESID 39 (E): CB 30.557 30.557 28.888 1.669 RESID 39 (E): H 7.761 7.761 8.601 -0.840 RESID 40 (Q): N 121.665 121.665 118.862 2.803 RESID 40 (Q): HA 4.044 4.044 4.136 -0.092 RESID 40 (Q): C 179.760 179.760 178.612 1.148 RESID 40 (Q): CA 59.370 59.370 58.446 0.924 RESID 40 (Q): CB 28.488 28.488 28.352 0.136 RESID 40 (Q): H 8.871 8.871 8.169 0.702 RESID 41 (L): N 121.002 121.002 121.190 -0.188 RESID 41 (L): HA 4.227 4.227 4.054 0.173 RESID 41 (L): C 180.841 180.841 178.823 2.018 RESID 41 (L): CA 58.290 58.290 57.954 0.336 RESID 41 (L): CB 41.601 41.601 41.133 0.468 RESID 41 (L): H 8.140 8.140 8.117 0.023 RESID 42 (E): N 119.818 119.818 119.600 0.218 RESID 42 (E): HA 4.234 4.234 3.904 0.330 RESID 42 (E): C 179.603 179.603 178.537 1.066 RESID 42 (E): CA 58.910 58.910 59.607 -0.697 RESID 42 (E): CB 28.967 28.967 29.439 -0.472 RESID 42 (E): H 7.894 7.894 8.173 -0.279 RESID 43 (H): N 119.964 119.964 118.362 1.602 RESID 43 (H): HA 4.421 4.421 4.263 0.158 RESID 43 (H): C 179.140 179.140 178.029 1.111 RESID 43 (H): CA 59.813 59.813 60.081 -0.268 RESID 43 (H): CB 29.444 29.444 29.931 -0.487 RESID 43 (H): H 8.437 8.437 8.762 -0.325 RESID 44 (T): N 117.768 117.768 116.243 1.525 RESID 44 (T): HA 3.884 3.884 4.013 -0.129 RESID 44 (T): C 179.008 179.008 176.696 2.312 RESID 44 (T): CA 67.603 67.603 67.159 0.444 RESID 44 (T): CB 68.981 68.981 68.386 0.595 RESID 44 (T): H 8.589 8.589 8.557 0.032 RESID 45 (R): N 121.750 121.750 121.882 -0.132 RESID 45 (R): HA 3.879 3.879 4.085 -0.206 RESID 45 (R): C 178.817 178.817 178.818 -0.001 RESID 45 (R): CA 60.859 60.859 59.494 1.365 RESID 45 (R): CB 30.716 30.716 29.530 1.186 RESID 45 (R): H 8.255 8.255 7.665 0.590 RESID 46 (Q): N 116.576 116.576 118.811 -2.235 RESID 46 (Q): HA 4.024 4.024 4.035 -0.011 RESID 46 (Q): C 181.018 181.018 178.864 2.154 RESID 46 (Q): CA 59.575 59.575 59.042 0.533 RESID 46 (Q): CB 27.755 27.755 28.357 -0.602 RESID 46 (Q): H 8.328 8.328 8.474 -0.146 RESID 47 (C): N 118.569 118.569 118.785 -0.216 RESID 47 (C): HA 4.083 4.083 4.093 -0.010 RESID 47 (C): C 177.244 177.244 176.627 0.617 RESID 47 (C): CA 64.104 64.104 63.848 0.256 RESID 47 (C): CB 27.063 27.063 27.815 -0.752 RESID 47 (C): H 8.029 8.029 8.072 -0.043 RESID 48 (L): N 119.873 119.873 122.125 -2.252 RESID 48 (L): HA 4.069 4.069 3.943 0.126 RESID 48 (L): C 179.839 179.839 178.657 1.182 RESID 48 (L): CA 58.313 58.313 58.398 -0.085 RESID 48 (L): CB 42.225 42.225 42.190 0.035 RESID 48 (L): H 8.539 8.539 8.433 0.106 RESID 49 (I): N 119.523 119.523 116.181 3.342 RESID 49 (I): HA 3.970 3.970 4.015 -0.045 RESID 49 (I): C 178.188 178.188 177.391 0.797 RESID 49 (I): CA 66.211 66.211 65.951 0.259 RESID 49 (I): CB 37.995 37.995 37.526 0.468 RESID 49 (I): H 8.516 8.516 8.438 0.078 RESID 50 (K): N 118.622 118.622 119.850 -1.228 RESID 50 (K): HA 4.193 4.193 4.214 -0.021 RESID 50 (K): C 181.391 181.391 178.661 2.730 RESID 50 (K): CA 59.547 59.547 58.668 0.879 RESID 50 (K): CB 32.590 32.590 31.919 0.671 RESID 50 (K): H 7.522 7.522 7.479 0.043 RESID 51 (I): N 119.288 119.288 120.536 -1.248 RESID 51 (I): HA 3.449 3.449 3.519 -0.070 RESID 51 (I): C 178.384 178.384 177.752 0.632 RESID 51 (I): CA 65.767 65.767 65.785 -0.018 RESID 51 (I): CB 38.980 38.980 37.662 1.318 RESID 51 (I): H 8.107 8.107 8.220 -0.113 RESID 52 (G): N 108.211 108.211 107.085 1.126 RESID 52 (G): C 178.168 178.168 175.809 2.359 RESID 52 (G): CA 47.064 47.064 46.556 0.508 RESID 52 (G): H 9.224 9.224 8.019 1.205 RESID 53 (D): N 124.013 124.013 123.425 0.588 RESID 53 (D): HA 4.534 4.534 4.428 0.106 RESID 53 (D): C 179.976 179.976 178.402 1.574 RESID 53 (D): CA 57.628 57.628 57.839 -0.211 RESID 53 (D): CB 39.282 39.282 40.777 -1.495 RESID 53 (D): H 9.091 9.091 8.448 0.643 RESID 54 (H): N 121.598 121.598 118.786 2.812 RESID 54 (H): HA 4.406 4.406 4.195 0.211 RESID 54 (H): C 178.982 178.982 177.672 1.310 RESID 54 (H): CA 60.460 60.460 59.710 0.750 RESID 54 (H): CB 31.567 31.567 29.631 1.936 RESID 54 (H): H 7.664 7.664 7.942 -0.278 RESID 55 (I): N 121.892 121.892 119.367 2.525 RESID 55 (I): HA 3.184 3.184 3.431 -0.247 RESID 55 (I): C 178.188 178.188 177.596 0.592 RESID 55 (I): CA 67.677 67.677 65.326 2.351 RESID 55 (I): CB 37.244 37.244 37.393 -0.149 RESID 55 (I): H 8.255 8.255 8.153 0.102 RESID 56 (T): N 115.458 115.458 116.931 -1.473 RESID 56 (T): HA 3.759 3.759 3.805 -0.046 RESID 56 (T): C 180.195 180.195 176.929 3.266 RESID 56 (T): CA 67.551 67.551 67.328 0.223 RESID 56 (T): CB 68.756 68.756 68.517 0.239 RESID 56 (T): H 8.047 8.047 7.907 0.140 RESID 57 (E): N 121.544 121.544 120.306 1.238 RESID 57 (E): HA 3.954 3.954 4.028 -0.074 RESID 57 (E): C 180.979 180.979 178.054 2.925 RESID 57 (E): CA 59.379 59.379 58.565 0.814 RESID 57 (E): CB 28.740 28.740 29.495 -0.755 RESID 57 (E): H 7.591 7.591 8.448 -0.857 RESID 58 (C): N 118.970 118.970 117.785 1.185 RESID 58 (C): HA 3.940 3.940 4.125 -0.185 RESID 58 (C): C 178.089 178.089 176.575 1.514 RESID 58 (C): CA 63.222 63.222 61.706 1.516 RESID 58 (C): CB 26.562 26.562 28.654 -2.092 RESID 58 (C): H 8.206 8.206 7.390 0.816 RESID 59 (L): N 116.873 116.873 121.695 -4.822 RESID 59 (L): HA 4.251 4.251 3.995 0.256 RESID 59 (L): C 179.033 179.033 178.812 0.221 RESID 59 (L): CA 56.039 56.039 57.771 -1.732 RESID 59 (L): CB 41.037 41.037 41.245 -0.208 RESID 59 (L): H 7.726 7.726 8.515 -0.789 RESID 60 (K): N 117.911 117.911 117.230 0.681 RESID 60 (K): HA 4.131 4.131 4.033 0.098 RESID 60 (K): C 177.912 177.912 177.424 0.488 RESID 60 (K): CA 58.537 58.537 58.204 0.333 RESID 60 (K): CB 32.390 32.390 31.609 0.781 RESID 60 (K): H 7.298 7.298 7.878 -0.580 RESID 61 (E): N 115.507 115.507 117.903 -2.396 RESID 61 (E): HA 3.889 3.889 3.956 -0.067 RESID 61 (E): C 176.576 176.576 177.067 -0.491 RESID 61 (E): CA 57.051 57.051 57.592 -0.541 RESID 61 (E): CB 29.734 29.734 29.820 -0.087 RESID 61 (E): H 7.084 7.084 7.422 -0.338 RESID 62 (Y): N 118.581 118.581 118.972 -0.391 RESID 62 (Y): HA 4.706 4.706 4.511 0.195 RESID 62 (Y): C 175.935 175.935 176.781 -0.846 RESID 62 (Y): CA 57.147 57.147 57.964 -0.817 RESID 62 (Y): CB 40.385 40.385 38.387 1.998 RESID 62 (Y): H 7.387 7.387 7.201 0.186 RESID 63 (T): N 109.064 109.064 114.555 -5.491 RESID 63 (T): HA 4.507 4.507 4.127 0.380 RESID 63 (T): C 175.888 175.888 175.407 0.481 RESID 63 (T): CA 61.684 61.684 63.277 -1.593 RESID 63 (T): CB 70.092 70.092 69.285 0.807 RESID 63 (T): H 8.471 8.471 8.308 0.163 RESID 64 (N): N 123.204 123.204 120.429 2.775 RESID 64 (N): HA 5.171 5.171 4.874 0.297 RESID 64 (N): C 175.495 175.495 175.272 0.223 RESID 64 (N): CA 51.137 51.137 51.451 -0.314 RESID 64 (N): CB 39.680 39.680 39.237 0.443 RESID 64 (N): H 7.993 7.993 8.353 -0.360 RESID 65 (P): HA 4.270 4.270 4.465 -0.195 RESID 65 (P): CA 65.692 65.692 65.449 0.243 RESID 65 (P): CB 32.399 32.399 32.253 0.146 RESID 66 (E): N 118.060 118.060 119.232 -1.172 RESID 66 (E): HA 4.132 4.132 4.172 -0.040 RESID 66 (E): C 180.409 180.409 178.946 1.463 RESID 66 (E): CA 59.374 59.374 59.433 -0.059 RESID 66 (E): CB 28.803 28.803 29.006 -0.203 RESID 66 (E): H 8.297 8.297 8.815 -0.518 RESID 67 (Q): N 120.531 120.531 119.407 1.124 RESID 67 (Q): HA 4.167 4.167 3.969 0.198 RESID 67 (Q): C 179.072 179.072 178.585 0.487 RESID 67 (Q): CA 58.828 58.828 59.460 -0.632 RESID 67 (Q): CB 29.243 29.243 28.547 0.696 RESID 67 (Q): H 7.738 7.738 8.129 -0.391 RESID 68 (I): N 119.632 119.632 117.477 2.155 RESID 68 (I): HA 3.548 3.548 3.949 -0.401 RESID 68 (I): C 178.109 178.109 177.964 0.145 RESID 68 (I): CA 66.597 66.597 65.262 1.335 RESID 68 (I): CB 38.939 38.939 37.542 1.397 RESID 68 (I): H 7.956 7.956 8.512 -0.556 RESID 69 (K): N 117.236 117.236 119.976 -2.740 RESID 69 (K): HA 3.929 3.929 4.043 -0.114 RESID 69 (K): C 180.271 180.271 178.944 1.327 RESID 69 (K): CA 59.921 59.921 58.893 1.028 RESID 69 (K): CB 32.607 32.607 31.927 0.679 RESID 69 (K): H 7.665 7.665 7.876 -0.211 RESID 70 (Q): N 118.748 118.748 118.480 0.268 RESID 70 (Q): HA 3.855 3.855 4.063 -0.208 RESID 70 (Q): C 179.131 179.131 178.219 0.912 RESID 70 (Q): CA 58.252 58.252 58.502 -0.250 RESID 70 (Q): CB 28.677 28.677 28.669 0.008 RESID 70 (Q): H 7.787 7.787 7.975 -0.188 RESID 71 (W): N 118.896 118.896 120.481 -1.585 RESID 71 (W): HA 4.043 4.043 4.269 -0.226 RESID 71 (W): C 178.679 178.679 178.880 -0.201 RESID 71 (W): CA 61.949 61.949 60.200 1.749 RESID 71 (W): CB 28.244 28.244 29.214 -0.970 RESID 71 (W): H 8.374 8.374 8.366 0.008 RESID 72 (R): N 122.698 122.698 117.743 4.955 RESID 72 (R): HA 3.819 3.819 4.079 -0.260 RESID 72 (R): C 178.561 178.561 178.256 0.305 RESID 72 (R): CA 61.032 61.032 59.441 1.591 RESID 72 (R): CB 30.269 30.269 30.072 0.197 RESID 72 (R): H 8.808 8.808 8.402 0.406 RESID 73 (K): N 116.946 116.946 117.192 -0.246 RESID 73 (K): HA 4.180 4.180 4.579 -0.399 RESID 73 (K): C 179.622 179.622 177.653 1.969 RESID 73 (K): CA 59.535 59.535 58.525 1.010 RESID 73 (K): CB 31.715 31.715 33.392 -1.677 RESID 73 (K): H 7.380 7.380 7.890 -0.510 RESID 74 (N): N 116.434 116.434 120.311 -3.877 RESID 74 (N): HA 4.277 4.277 4.470 -0.193 RESID 74 (N): C 178.148 178.148 177.741 0.407 RESID 74 (N): CA 55.863 55.863 56.512 -0.649 RESID 74 (N): CB 38.034 38.034 38.398 -0.364 RESID 74 (N): H 8.309 8.309 8.324 -0.015 RESID 75 (L): N 118.967 118.967 119.449 -0.482 RESID 75 (L): HA 4.125 4.125 4.065 0.060 RESID 75 (L): C 180.251 180.251 178.773 1.478 RESID 75 (L): CA 58.827 58.827 58.608 0.219 RESID 75 (L): CB 40.984 40.984 41.783 -0.799 RESID 75 (L): H 8.635 8.635 8.300 0.335 RESID 76 (W): N 118.544 118.544 118.562 -0.018 RESID 76 (W): HA 4.579 4.579 4.312 0.267 RESID 76 (W): C 180.900 180.900 179.004 1.896 RESID 76 (W): CA 61.416 61.416 60.270 1.146 RESID 76 (W): CB 29.098 29.098 29.311 -0.214 RESID 76 (W): H 8.006 8.006 7.759 0.247 RESID 77 (I): N 121.982 121.982 119.610 2.372 RESID 77 (I): HA 3.831 3.831 3.724 0.107 RESID 77 (I): C 181.254 181.254 178.147 3.107 RESID 77 (I): CA 66.041 66.041 65.148 0.893 RESID 77 (I): CB 37.350 37.350 38.068 -0.718 RESID 77 (I): H 8.893 8.893 8.511 0.382 RESID 78 (F): N 123.458 123.458 121.506 1.952 RESID 78 (F): HA 4.044 4.044 4.097 -0.053 RESID 78 (F): C 177.618 177.618 177.591 0.027 RESID 78 (F): CA 63.080 63.080 61.535 1.545 RESID 78 (F): CB 38.710 38.710 38.911 -0.201 RESID 78 (F): H 8.753 8.753 8.265 0.488 RESID 79 (V): N 117.726 117.726 119.330 -1.604 RESID 79 (V): HA 3.479 3.479 3.550 -0.071 RESID 79 (V): C 178.876 178.876 178.376 0.500 RESID 79 (V): CA 66.813 66.813 66.747 0.066 RESID 79 (V): CB 31.572 31.572 31.304 0.268 RESID 79 (V): H 8.232 8.232 8.365 -0.133 RESID 80 (S): N 114.568 114.568 116.949 -2.381 RESID 80 (S): HA 4.339 4.339 4.262 0.077 RESID 80 (S): C 176.261 176.261 176.342 -0.081 RESID 80 (S): CA 61.337 61.337 61.339 -0.002 RESID 80 (S): CB 62.712 62.712 62.636 0.076 RESID 80 (S): H 8.353 8.353 8.141 0.212 RESID 81 (K): N 121.180 121.180 119.840 1.340 RESID 81 (K): HA 4.198 4.198 4.020 0.178 RESID 81 (K): C 178.305 178.305 176.707 1.598 RESID 81 (K): CA 57.104 57.104 57.292 -0.188 RESID 81 (K): CB 30.659 30.659 31.575 -0.916 RESID 81 (K): H 7.481 7.481 7.452 0.029 RESID 82 (F): N 117.950 117.950 116.752 1.198 RESID 82 (F): HA 4.397 4.397 4.702 -0.305 RESID 82 (F): C 174.787 174.787 174.687 0.100 RESID 82 (F): CA 58.398 58.398 57.150 1.248 RESID 82 (F): CB 38.937 38.937 39.666 -0.729 RESID 82 (F): H 8.256 8.256 7.914 0.342 RESID 83 (T): N 109.995 109.995 112.593 -2.598 RESID 83 (T): HA 4.988 4.988 4.666 0.322 RESID 83 (T): C 174.138 174.138 173.905 0.233 RESID 83 (T): CA 59.609 59.609 60.131 -0.522 RESID 83 (T): CB 71.080 71.080 70.540 0.540 RESID 83 (T): H 7.665 7.665 7.768 -0.103 RESID 84 (E): N 119.416 119.416 120.373 -0.957 RESID 84 (E): HA 4.395 4.395 4.160 0.235 RESID 84 (E): C 177.912 177.912 176.778 1.134 RESID 84 (E): CA 56.496 56.496 58.173 -1.677 RESID 84 (E): CB 29.522 29.522 29.857 -0.335 RESID 84 (E): H 8.409 8.409 8.669 -0.260 RESID 85 (F): N 120.265 120.265 120.104 0.161 RESID 85 (F): HA 4.891 4.891 4.634 0.257 RESID 85 (F): C 175.809 175.809 174.930 0.879 RESID 85 (F): CA 56.109 56.109 56.834 -0.725 RESID 85 (F): CB 41.188 41.188 38.996 2.192 RESID 85 (F): H 8.210 8.210 7.608 0.602 RESID 86 (D): N 118.128 118.128 124.415 -6.287 RESID 86 (D): HA 4.736 4.736 4.464 0.272 RESID 86 (D): C 176.986 176.986 177.411 -0.425 RESID 86 (D): CA 53.183 53.183 56.280 -3.097 RESID 86 (D): CB 42.533 42.533 41.838 0.695 RESID 86 (D): H 8.119 8.119 8.389 -0.270 RESID 87 (A): N 121.912 121.912 124.007 -2.095 RESID 87 (A): HA 3.989 3.989 3.915 0.074 RESID 87 (A): C 180.378 180.378 178.518 1.860 RESID 87 (A): CA 56.075 56.075 54.832 1.243 RESID 87 (A): CB 20.207 20.207 18.811 1.396 RESID 87 (A): H 8.757 8.757 8.308 0.449 RESID 88 (R): N 117.072 117.072 118.797 -1.725 RESID 88 (R): HA 3.956 3.956 4.031 -0.075 RESID 88 (R): C 179.975 179.975 178.167 1.808 RESID 88 (R): CA 59.252 59.252 59.243 0.009 RESID 88 (R): CB 29.613 29.613 30.150 -0.537 RESID 88 (R): H 8.147 8.147 8.196 -0.049 RESID 89 (K): N 121.809 121.809 120.122 1.687 RESID 89 (K): HA 3.909 3.909 3.997 -0.088 RESID 89 (K): C 179.505 179.505 179.126 0.379 RESID 89 (K): CA 58.986 58.986 59.455 -0.469 RESID 89 (K): CB 32.334 32.334 31.856 0.478 RESID 89 (K): H 8.022 8.022 7.745 0.277 RESID 90 (L): N 118.429 118.429 119.104 -0.675 RESID 90 (L): HA 3.744 3.744 3.923 -0.179 RESID 90 (L): C 178.069 178.069 178.079 -0.010 RESID 90 (L): CA 58.043 58.043 58.484 -0.441 RESID 90 (L): CB 42.462 42.462 41.609 0.853 RESID 90 (L): H 8.139 8.139 8.541 -0.402 RESID 91 (H): N 117.214 117.214 116.945 0.269 RESID 91 (H): HA 3.979 3.979 3.520 0.459 RESID 91 (H): C 178.069 178.069 177.308 0.761 RESID 91 (H): CA 58.178 58.178 58.535 -0.357 RESID 91 (H): CB 29.428 29.428 28.730 0.698 RESID 91 (H): H 7.379 7.379 7.370 0.009 RESID 92 (K): N 118.466 118.466 119.811 -1.345 RESID 92 (K): HA 3.635 3.635 3.864 -0.229 RESID 92 (K): C 180.310 180.310 179.094 1.216 RESID 92 (K): CA 59.924 59.924 59.961 -0.037 RESID 92 (K): CB 32.365 32.365 32.394 -0.029 RESID 92 (K): H 7.599 7.599 7.713 -0.114 RESID 93 (L): N 120.752 120.752 120.027 0.725 RESID 93 (L): HA 3.983 3.983 3.768 0.215 RESID 93 (L): C 181.269 181.269 179.022 2.247 RESID 93 (L): CA 58.000 58.000 58.198 -0.198 RESID 93 (L): CB 42.339 42.339 41.709 0.630 RESID 93 (L): H 8.351 8.351 8.413 -0.062 RESID 94 (Y): N 122.311 122.311 120.062 2.249 RESID 94 (Y): HA 4.136 4.136 4.074 0.062 RESID 94 (Y): C 176.789 176.789 177.278 -0.489 RESID 94 (Y): CA 61.300 61.300 61.407 -0.107 RESID 94 (Y): CB 38.578 38.578 38.461 0.117 RESID 94 (Y): H 8.290 8.290 8.480 -0.190 RESID 95 (K): N 117.851 117.851 118.233 -0.382 RESID 95 (K): HA 3.426 3.426 3.561 -0.135 RESID 95 (K): C 180.684 180.684 178.875 1.809 RESID 95 (K): CA 59.379 59.379 59.651 -0.272 RESID 95 (K): CB 31.248 31.248 31.834 -0.586 RESID 95 (K): H 8.180 8.180 8.219 -0.039 RESID 96 (H): N 117.611 117.611 119.736 -2.125 RESID 96 (H): HA 4.213 4.213 4.243 -0.030 RESID 96 (H): C 178.266 178.266 177.225 1.041 RESID 96 (H): CA 59.274 59.274 59.637 -0.363 RESID 96 (H): CB 30.203 30.203 30.056 0.147 RESID 96 (H): H 8.049 8.049 8.138 -0.089 RESID 97 (A): N 122.617 122.617 122.456 0.161 RESID 97 (A): HA 4.091 4.091 4.081 0.010 RESID 97 (A): C 181.352 181.352 179.579 1.773 RESID 97 (A): CA 54.645 54.645 55.164 -0.519 RESID 97 (A): CB 17.769 17.769 18.239 -0.470 RESID 97 (A): H 8.104 8.104 8.002 0.102 RESID 98 (I): N 111.626 111.626 119.135 -7.509 RESID 98 (I): HA 4.109 4.109 3.539 0.570 RESID 98 (I): C 178.561 178.561 177.461 1.100 RESID 98 (I): CA 62.730 62.730 64.722 -1.992 RESID 98 (I): CB 37.646 37.646 38.063 -0.417 RESID 98 (I): H 7.636 7.636 7.868 -0.232 RESID 99 (K): N 124.158 124.158 118.649 5.509 RESID 99 (K): HA 4.045 4.045 3.952 0.093 RESID 99 (K): C 179.111 179.111 178.753 0.358 RESID 99 (K): CA 59.070 59.070 59.023 0.047 RESID 99 (K): CB 32.172 32.172 32.031 0.141 RESID 99 (K): H 7.359 7.359 8.181 -0.822 RESID 100 (K): N 118.333 118.333 118.863 -0.530 RESID 100 (K): HA 4.143 4.143 4.070 0.073 RESID 100 (K): C 179.111 179.111 178.751 0.360 RESID 100 (K): CA 57.212 57.212 58.501 -1.289 RESID 100 (K): CB 31.742 31.742 32.379 -0.637 RESID 100 (K): H 7.937 7.937 7.907 0.030 RESID 101 (R): N 121.125 121.125 117.342 3.783 RESID 101 (R): HA 4.129 4.129 4.138 -0.009 RESID 101 (R): C 178.541 178.541 176.303 2.238 RESID 101 (R): CA 58.166 58.166 56.701 1.465 RESID 101 (R): CB 30.591 30.591 30.553 0.038 RESID 101 (R): H 7.895 7.895 7.805 0.090 RESID 102 (Q): N 119.756 119.756 116.913 2.843 RESID 102 (Q): HA 4.207 4.207 4.059 0.148 RESID 102 (Q): C 178.129 178.129 174.426 3.703 RESID 102 (Q): CA 56.912 56.912 57.063 -0.151 RESID 102 (Q): CB 28.921 28.921 28.562 0.359 RESID 102 (Q): H 8.167 8.167 8.188 -0.022 RESID 103 (E): N 120.553 120.553 118.132 2.421 RESID 103 (E): HA 4.200 4.200 4.500 -0.300 RESID 103 (E): C 178.286 178.286 175.661 2.625 RESID 103 (E): CA 57.505 57.505 55.869 1.636 RESID 103 (E): CB 29.924 29.924 29.964 -0.040 RESID 103 (E): H 8.189 8.189 8.613 -0.424 RESID 104 (S): N 115.381 115.381 117.435 -2.054 RESID 104 (S): HA 4.431 4.431 4.492 -0.061 RESID 104 (S): C 175.750 175.750 174.416 1.334 RESID 104 (S): CA 59.154 59.154 58.276 0.878 RESID 104 (S): CB 63.456 63.456 63.810 -0.354 RESID 104 (S): H 8.099 8.099 7.950 0.149 RESID 105 (Q): N 121.635 121.635 121.372 0.263 RESID 105 (Q): HA 4.335 4.335 4.286 0.049 RESID 105 (Q): C 177.008 177.008 176.198 0.810 RESID 105 (Q): CA 56.053 56.053 55.883 0.170 RESID 105 (Q): CB 29.128 29.128 28.659 0.469 RESID 105 (Q): H 8.170 8.170 8.492 -0.322 RESID 106 (Q): N 120.850 120.850 122.261 -1.411 RESID 106 (Q): HA 4.331 4.331 4.169 0.162 RESID 106 (Q): C 176.713 176.713 175.815 0.898 RESID 106 (Q): CA 55.951 55.951 55.378 0.573 RESID 106 (Q): CB 29.254 29.254 29.241 0.013 RESID 106 (Q): H 8.281 8.281 8.522 -0.241 RESID 107 (N): N 120.271 120.271 118.446 1.825 RESID 107 (N): HA 4.790 4.790 4.691 0.099 RESID 107 (N): C 175.337 175.337 175.564 -0.227 RESID 107 (N): CA 53.353 53.353 52.999 0.353 RESID 107 (N): CB 39.094 39.094 38.939 0.155 RESID 107 (N): H 8.434 8.434 8.544 -0.110 N HA C CA CB H RESID 3 (L): 3.241 -0.403 0.747 0.965 -0.012 0.626 RESID 4 (G): 3.226 ----- 0.550 0.077 ----- -0.506 RESID 5 (S): -0.006 -0.048 0.506 0.098 -0.981 0.304 RESID 6 (L): 0.047 0.597 1.818 -1.096 3.528 -0.238 RESID 7 (D): 0.453 0.025 -0.808 -1.412 -2.254 -0.238 RESID 8 (Q): -2.517 0.023 1.749 0.679 -0.039 -0.117 RESID 9 (K): 0.874 0.178 1.590 -0.909 0.397 -0.102 RESID 10 (T): 2.689 -0.290 1.315 0.254 -0.866 0.458 RESID 11 (F): 0.557 -0.480 -0.037 2.940 0.448 0.234 RESID 12 (S): -2.009 -0.003 0.827 0.853 0.270 -0.231 RESID 13 (I): 1.040 0.138 1.911 -0.350 0.242 -0.664 RESID 14 (C): 0.098 -0.295 -0.652 2.692 1.109 0.168 RESID 15 (K): -2.195 -0.711 1.661 0.696 0.194 0.072 RESID 16 (E): 0.585 0.001 1.779 0.478 -0.766 -0.523 RESID 17 (R): 0.815 0.020 0.751 0.419 -0.345 0.350 RESID 18 (M): -5.787 0.061 1.366 -0.641 -0.354 -0.346 RESID 19 (R): 2.154 -0.296 -0.268 0.580 -0.720 -0.406 RESID 20 (P): ----- 0.096 ----- 0.643 0.586 ----- RESID 21 (V): -7.413 0.776 -0.495 -2.233 0.137 -0.374 RESID 22 (K): 0.656 -0.046 1.084 0.487 0.061 0.185 RESID 23 (A): -1.254 0.046 1.529 0.047 0.145 0.224 RESID 24 (A): -0.201 0.140 0.789 0.255 -0.005 -0.241 RESID 25 (L): -3.156 -0.176 0.561 -0.314 -0.989 -0.581 RESID 26 (K): -1.460 0.039 0.498 -0.566 -0.195 -0.217 RESID 27 (Q): -2.850 -0.037 0.534 -1.636 1.293 -0.640 RESID 28 (L): 3.150 -0.169 0.538 1.810 0.927 -0.406 RESID 29 (D): -3.477 0.222 0.514 -1.677 0.001 0.047 RESID 30 (R): -2.153 -0.162 -1.026 0.024 -0.080 -0.752 RESID 31 (P): ----- -0.415 ----- 0.401 -0.587 ----- RESID 32 (E): 3.536 -0.318 2.082 1.233 -1.563 0.021 RESID 33 (K): 2.240 -0.352 2.030 1.318 -0.385 0.007 RESID 34 (G): 1.222 ----- 1.166 -0.049 ----- 0.582 RESID 35 (L): -0.470 0.009 2.119 -0.931 1.069 -0.040 RESID 36 (S): 7.840 -0.116 1.739 0.018 0.541 1.220 RESID 37 (E): -0.367 -0.052 1.724 0.939 -0.330 -0.006 RESID 38 (R): -1.304 0.011 1.684 0.036 0.001 0.075 RESID 39 (E): 1.477 0.015 1.165 -1.005 1.669 -0.840 RESID 40 (Q): 2.803 -0.092 1.148 0.924 0.136 0.702 RESID 41 (L): -0.188 0.173 2.018 0.336 0.468 0.023 RESID 42 (E): 0.218 0.330 1.066 -0.697 -0.472 -0.279 RESID 43 (H): 1.602 0.158 1.111 -0.268 -0.487 -0.325 RESID 44 (T): 1.525 -0.129 2.312 0.444 0.595 0.032 RESID 45 (R): -0.132 -0.206 -0.001 1.365 1.186 0.590 RESID 46 (Q): -2.235 -0.011 2.154 0.533 -0.602 -0.146 RESID 47 (C): -0.216 -0.010 0.617 0.256 -0.752 -0.043 RESID 48 (L): -2.252 0.126 1.182 -0.085 0.035 0.106 RESID 49 (I): 3.342 -0.045 0.797 0.259 0.468 0.078 RESID 50 (K): -1.228 -0.021 2.730 0.879 0.671 0.043 RESID 51 (I): -1.248 -0.070 0.632 -0.018 1.318 -0.113 RESID 52 (G): 1.126 ----- 2.359 0.508 ----- 1.205 RESID 53 (D): 0.588 0.106 1.574 -0.211 -1.495 0.643 RESID 54 (H): 2.812 0.211 1.310 0.750 1.936 -0.278 RESID 55 (I): 2.525 -0.247 0.592 2.351 -0.149 0.102 RESID 56 (T): -1.473 -0.046 3.266 0.223 0.239 0.140 RESID 57 (E): 1.238 -0.074 2.925 0.814 -0.755 -0.857 RESID 58 (C): 1.185 -0.185 1.514 1.516 -2.092 0.816 RESID 59 (L): -4.822 0.256 0.221 -1.732 -0.208 -0.789 RESID 60 (K): 0.681 0.098 0.488 0.333 0.781 -0.580 RESID 61 (E): -2.396 -0.067 -0.491 -0.541 -0.087 -0.338 RESID 62 (Y): -0.391 0.195 -0.846 -0.817 1.998 0.186 RESID 63 (T): -5.491 0.380 0.481 -1.593 0.807 0.163 RESID 64 (N): 2.775 0.297 0.223 -0.314 0.443 -0.360 RESID 65 (P): ----- -0.195 ----- 0.243 0.146 ----- RESID 66 (E): -1.172 -0.040 1.463 -0.059 -0.203 -0.518 RESID 67 (Q): 1.124 0.198 0.487 -0.632 0.696 -0.391 RESID 68 (I): 2.155 -0.401 0.145 1.335 1.397 -0.556 RESID 69 (K): -2.740 -0.114 1.327 1.028 0.679 -0.211 RESID 70 (Q): 0.268 -0.208 0.912 -0.250 0.008 -0.188 RESID 71 (W): -1.585 -0.226 -0.201 1.749 -0.970 0.008 RESID 72 (R): 4.955 -0.260 0.305 1.591 0.197 0.406 RESID 73 (K): -0.246 -0.399 1.969 1.010 -1.677 -0.510 RESID 74 (N): -3.877 -0.193 0.407 -0.649 -0.364 -0.015 RESID 75 (L): -0.482 0.060 1.478 0.219 -0.799 0.335 RESID 76 (W): -0.018 0.267 1.896 1.146 -0.214 0.247 RESID 77 (I): 2.372 0.107 3.107 0.893 -0.718 0.382 RESID 78 (F): 1.952 -0.053 0.027 1.545 -0.201 0.488 RESID 79 (V): -1.604 -0.071 0.500 0.066 0.268 -0.133 RESID 80 (S): -2.381 0.077 -0.081 -0.002 0.076 0.212 RESID 81 (K): 1.340 0.178 1.598 -0.188 -0.916 0.029 RESID 82 (F): 1.198 -0.305 0.100 1.248 -0.729 0.342 RESID 83 (T): -2.598 0.322 0.233 -0.522 0.540 -0.103 RESID 84 (E): -0.957 0.235 1.134 -1.677 -0.335 -0.260 RESID 85 (F): 0.161 0.257 0.879 -0.725 2.192 0.602 RESID 86 (D): -6.287 0.272 -0.425 -3.097 0.695 -0.270 RESID 87 (A): -2.095 0.074 1.860 1.243 1.396 0.449 RESID 88 (R): -1.725 -0.075 1.808 0.009 -0.537 -0.049 RESID 89 (K): 1.687 -0.088 0.379 -0.469 0.478 0.277 RESID 90 (L): -0.675 -0.179 -0.010 -0.441 0.853 -0.402 RESID 91 (H): 0.269 0.459 0.761 -0.357 0.698 0.009 RESID 92 (K): -1.345 -0.229 1.216 -0.037 -0.029 -0.114 RESID 93 (L): 0.725 0.215 2.247 -0.198 0.630 -0.062 RESID 94 (Y): 2.249 0.062 -0.489 -0.107 0.117 -0.190 RESID 95 (K): -0.382 -0.135 1.809 -0.272 -0.586 -0.039 RESID 96 (H): -2.125 -0.030 1.041 -0.363 0.147 -0.089 RESID 97 (A): 0.161 0.010 1.773 -0.519 -0.470 0.102 RESID 98 (I): -7.509 0.570 1.100 -1.992 -0.417 -0.232 RESID 99 (K): 5.509 0.093 0.358 0.047 0.141 -0.822 RESID 100 (K): -0.530 0.073 0.360 -1.289 -0.637 0.030 RESID 101 (R): 3.783 -0.009 2.238 1.465 0.038 0.090 RESID 102 (Q): 2.843 0.148 3.703 -0.151 0.359 -0.022 RESID 103 (E): 2.421 -0.300 2.625 1.636 -0.040 -0.424 RESID 104 (S): -2.054 -0.061 1.334 0.878 -0.354 0.149 RESID 105 (Q): 0.263 0.049 0.810 0.170 0.469 -0.322 RESID 106 (Q): -1.411 0.162 0.898 0.573 0.013 -0.241 RESID 107 (N): 1.825 0.099 -0.227 0.353 0.155 -0.110 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 102 Average Difference: 0.068 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 109 Average Difference: 0.003 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.397 ppm Count: 103 Average Difference: -1.032 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 106 Average Difference: -0.146 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 103 Average Difference: -0.085 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 102 Average Difference: 0.042 +/- 0.402 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.382 0.063 RESID 2 (P): C 178.089 178.089 176.001 2.088 RESID 2 (P): CA 63.306 63.306 62.738 0.568 RESID 2 (P): CB 32.468 32.468 30.095 2.373 RESID 3 (L): N 122.239 122.239 123.125 -0.886 RESID 3 (L): HA 4.297 4.297 4.237 0.060 RESID 3 (L): C 178.876 178.876 178.144 0.732 RESID 3 (L): CA 55.529 55.529 54.649 0.880 RESID 3 (L): CB 42.150 42.150 42.333 -0.183 RESID 3 (L): H 8.522 8.522 7.927 0.595 RESID 4 (G): N 109.572 109.572 110.966 -1.394 RESID 4 (G): C 174.630 174.630 173.865 0.765 RESID 4 (G): CA 45.333 45.333 46.034 -0.701 RESID 4 (G): H 8.349 8.349 8.877 -0.528 RESID 5 (S): N 115.481 115.481 120.812 -5.331 RESID 5 (S): HA 4.513 4.513 4.554 -0.041 RESID 5 (S): C 174.667 174.667 173.914 0.753 RESID 5 (S): CA 57.801 57.801 58.509 -0.708 RESID 5 (S): CB 64.536 64.536 64.228 0.308 RESID 5 (S): H 8.119 8.119 8.125 -0.006 RESID 6 (L): N 121.895 121.895 125.060 -3.165 RESID 6 (L): HA 4.654 4.654 4.537 0.117 RESID 6 (L): C 177.932 177.932 175.866 2.066 RESID 6 (L): CA 53.922 53.922 54.354 -0.432 RESID 6 (L): CB 44.606 44.606 43.601 1.005 RESID 6 (L): H 8.319 8.319 8.046 0.273 RESID 7 (D): N 121.978 121.978 123.055 -1.077 RESID 7 (D): HA 4.606 4.606 4.515 0.091 RESID 7 (D): C 176.477 176.477 177.097 -0.620 RESID 7 (D): CA 53.218 53.218 54.590 -1.372 RESID 7 (D): CB 40.958 40.958 42.631 -1.673 RESID 7 (D): H 8.318 8.318 8.462 -0.144 RESID 8 (Q): N 119.885 119.885 120.849 -0.964 RESID 8 (Q): HA 4.086 4.086 4.136 -0.050 RESID 8 (Q): C 179.710 179.710 178.381 1.329 RESID 8 (Q): CA 59.825 59.825 60.044 -0.219 RESID 8 (Q): CB 28.484 28.484 28.840 -0.356 RESID 8 (Q): H 8.746 8.746 8.836 -0.090 RESID 9 (K): N 120.863 120.863 120.144 0.719 RESID 9 (K): HA 4.197 4.197 4.037 0.160 RESID 9 (K): C 180.333 180.333 178.908 1.425 RESID 9 (K): CA 59.374 59.374 60.504 -1.130 RESID 9 (K): CB 31.957 31.957 31.891 0.066 RESID 9 (K): H 8.454 8.454 8.620 -0.166 RESID 10 (T): N 118.654 118.654 116.169 2.485 RESID 10 (T): HA 3.985 3.985 4.306 -0.321 RESID 10 (T): C 177.904 177.904 176.818 1.086 RESID 10 (T): CA 67.618 67.618 66.761 0.856 RESID 10 (T): CB 67.523 67.523 68.553 -1.030 RESID 10 (T): H 8.531 8.531 7.978 0.553 RESID 11 (F): N 123.876 123.876 123.297 0.579 RESID 11 (F): HA 3.994 3.994 4.293 -0.299 RESID 11 (F): C 177.676 177.676 177.092 0.584 RESID 11 (F): CA 63.219 63.219 60.046 3.173 RESID 11 (F): CB 39.346 39.346 38.786 0.560 RESID 11 (F): H 9.296 9.296 8.902 0.394 RESID 12 (S): N 114.219 114.219 116.399 -2.180 RESID 12 (S): HA 4.151 4.151 3.982 0.169 RESID 12 (S): C 177.922 177.922 176.900 1.022 RESID 12 (S): CA 62.899 62.899 62.084 0.815 RESID 12 (S): CB 63.194 63.194 63.155 0.039 RESID 12 (S): H 8.306 8.306 8.514 -0.208 RESID 13 (I): N 123.613 123.613 122.497 1.116 RESID 13 (I): HA 3.837 3.837 3.626 0.211 RESID 13 (I): C 179.563 179.563 177.429 2.134 RESID 13 (I): CA 65.100 65.100 65.277 -0.177 RESID 13 (I): CB 38.310 38.310 38.014 0.296 RESID 13 (I): H 7.897 7.897 8.586 -0.689 RESID 14 (C): N 118.125 118.125 118.353 -0.228 RESID 14 (C): HA 3.551 3.551 3.663 -0.112 RESID 14 (C): C 176.010 176.010 175.941 0.069 RESID 14 (C): CA 64.572 64.572 64.291 0.281 RESID 14 (C): CB 26.721 26.721 26.385 0.336 RESID 14 (C): H 8.329 8.329 8.208 0.121 RESID 15 (K): N 118.532 118.532 119.407 -0.875 RESID 15 (K): HA 3.149 3.149 3.792 -0.643 RESID 15 (K): C 179.846 179.846 177.495 2.351 RESID 15 (K): CA 59.732 59.732 59.310 0.422 RESID 15 (K): CB 32.092 32.092 32.160 -0.068 RESID 15 (K): H 8.025 8.025 7.033 0.992 RESID 16 (E): N 118.138 118.138 116.663 1.475 RESID 16 (E): HA 4.027 4.027 4.058 -0.031 RESID 16 (E): C 180.959 180.959 178.988 1.971 RESID 16 (E): CA 59.142 59.142 58.087 1.054 RESID 16 (E): CB 29.113 29.113 29.641 -0.528 RESID 16 (E): H 7.403 7.403 7.526 -0.123 RESID 17 (R): N 117.969 117.969 118.682 -0.713 RESID 17 (R): HA 4.063 4.063 3.988 0.075 RESID 17 (R): C 179.544 179.544 178.332 1.212 RESID 17 (R): CA 58.155 58.155 57.994 0.161 RESID 17 (R): CB 29.967 29.967 30.396 -0.429 RESID 17 (R): H 8.325 8.325 8.185 0.140 RESID 18 (M): N 113.332 113.332 117.581 -4.249 RESID 18 (M): HA 4.561 4.561 4.473 0.088 RESID 18 (M): C 176.890 176.890 176.020 0.870 RESID 18 (M): CA 53.377 53.377 53.893 -0.516 RESID 18 (M): CB 29.724 29.724 29.516 0.208 RESID 18 (M): H 7.718 7.718 7.957 -0.239 RESID 19 (R): N 123.288 123.288 121.912 1.376 RESID 19 (R): HA 4.151 4.151 4.435 -0.284 RESID 19 (R): C 176.556 176.556 176.213 0.343 RESID 19 (R): CA 61.133 61.133 60.753 0.380 RESID 19 (R): CB 28.258 28.258 28.646 -0.388 RESID 19 (R): H 7.152 7.152 7.992 -0.840 RESID 20 (P): HA 4.343 4.343 4.276 0.067 RESID 20 (P): CA 65.997 65.997 64.962 1.035 RESID 20 (P): CB 31.840 31.840 31.177 0.663 RESID 21 (V): N 105.802 105.802 111.030 -5.228 RESID 21 (V): HA 4.821 4.821 4.275 0.546 RESID 21 (V): C 176.261 176.261 176.265 -0.004 RESID 21 (V): CA 59.103 59.103 60.062 -0.959 RESID 21 (V): CB 30.856 30.856 30.986 -0.130 RESID 21 (V): H 7.352 7.352 7.585 -0.233 RESID 22 (K): N 122.802 122.802 122.451 0.351 RESID 22 (K): HA 3.764 3.764 3.679 0.085 RESID 22 (K): C 178.758 178.758 178.295 0.463 RESID 22 (K): CA 60.332 60.332 60.425 -0.093 RESID 22 (K): CB 32.214 32.214 31.919 0.295 RESID 22 (K): H 7.640 7.640 7.796 -0.156 RESID 23 (A): N 120.067 120.067 121.401 -1.334 RESID 23 (A): HA 4.075 4.075 4.080 -0.005 RESID 23 (A): C 180.998 180.998 179.500 1.498 RESID 23 (A): CA 55.159 55.159 54.839 0.320 RESID 23 (A): CB 17.914 17.914 17.933 -0.019 RESID 23 (A): H 8.571 8.571 8.266 0.305 RESID 24 (A): N 121.068 121.068 121.566 -0.498 RESID 24 (A): HA 4.162 4.162 4.080 0.082 RESID 24 (A): C 180.271 180.271 179.939 0.332 RESID 24 (A): CA 54.756 54.756 54.622 0.134 RESID 24 (A): CB 18.193 18.193 18.229 -0.036 RESID 24 (A): H 7.320 7.320 7.441 -0.121 RESID 25 (L): N 117.214 117.214 118.645 -1.431 RESID 25 (L): HA 3.711 3.711 3.801 -0.090 RESID 25 (L): C 179.524 179.524 179.324 0.200 RESID 25 (L): CA 57.951 57.951 57.767 0.184 RESID 25 (L): CB 40.630 40.630 41.204 -0.574 RESID 25 (L): H 7.698 7.698 8.065 -0.367 RESID 26 (K): N 116.336 116.336 118.899 -2.563 RESID 26 (K): HA 4.163 4.163 3.959 0.204 RESID 26 (K): C 179.308 179.308 179.292 0.016 RESID 26 (K): CA 58.414 58.414 60.087 -1.673 RESID 26 (K): CB 32.166 32.166 32.228 -0.062 RESID 26 (K): H 7.675 7.675 7.928 -0.253 RESID 27 (Q): N 116.118 116.118 117.770 -1.652 RESID 27 (Q): HA 4.275 4.275 4.306 -0.031 RESID 27 (Q): C 178.679 178.679 178.596 0.083 RESID 27 (Q): CA 56.807 56.807 58.083 -1.276 RESID 27 (Q): CB 30.020 30.020 28.355 1.665 RESID 27 (Q): H 7.520 7.520 8.244 -0.724 RESID 28 (L): N 121.335 121.335 119.871 1.464 RESID 28 (L): HA 4.153 4.153 4.287 -0.134 RESID 28 (L): C 178.168 178.168 178.836 -0.668 RESID 28 (L): CA 58.042 58.042 57.025 1.017 RESID 28 (L): CB 41.911 41.911 42.395 -0.484 RESID 28 (L): H 7.506 7.506 7.890 -0.384 RESID 29 (D): N 117.486 117.486 121.633 -4.147 RESID 29 (D): HA 4.914 4.914 4.552 0.362 RESID 29 (D): C 176.772 176.772 176.797 -0.025 RESID 29 (D): CA 54.126 54.126 56.734 -2.608 RESID 29 (D): CB 42.715 42.715 41.574 1.141 RESID 29 (D): H 8.120 8.120 7.936 0.184 RESID 30 (R): N 119.107 119.107 118.607 0.500 RESID 30 (R): HA 4.761 4.761 4.829 -0.068 RESID 30 (R): C 173.824 173.824 173.935 -0.111 RESID 30 (R): CA 53.231 53.231 52.928 0.303 RESID 30 (R): CB 31.311 31.311 31.988 -0.677 RESID 30 (R): H 7.701 7.701 8.350 -0.649 RESID 31 (P): HA 4.266 4.266 4.699 -0.433 RESID 31 (P): CA 62.945 62.945 62.084 0.861 RESID 31 (P): CB 32.014 32.014 32.354 -0.340 RESID 32 (E): N 122.391 122.391 121.286 1.105 RESID 32 (E): HA 4.188 4.188 4.335 -0.147 RESID 32 (E): C 177.401 177.401 175.305 2.096 RESID 32 (E): CA 56.389 56.389 55.916 0.472 RESID 32 (E): CB 30.188 30.188 30.765 -0.577 RESID 32 (E): H 8.454 8.454 8.386 0.068 RESID 33 (K): N 123.127 123.127 115.966 7.161 RESID 33 (K): HA 4.176 4.176 4.612 -0.436 RESID 33 (K): C 178.482 178.482 177.083 1.399 RESID 33 (K): CA 57.127 57.127 56.351 0.776 RESID 33 (K): CB 32.640 32.640 33.299 -0.659 RESID 33 (K): H 8.338 8.338 8.188 0.150 RESID 34 (G): N 109.507 109.507 110.144 -0.637 RESID 34 (G): C 175.475 175.475 173.959 1.516 RESID 34 (G): CA 45.318 45.318 45.189 0.129 RESID 34 (G): H 8.643 8.643 8.644 -0.001 RESID 35 (L): N 120.392 120.392 119.484 0.908 RESID 35 (L): HA 4.515 4.515 4.758 -0.243 RESID 35 (L): C 178.797 178.797 176.602 2.195 RESID 35 (L): CA 54.449 54.449 52.890 1.559 RESID 35 (L): CB 43.116 43.116 44.279 -1.163 RESID 35 (L): H 7.480 7.480 7.698 -0.218 RESID 36 (S): N 118.629 118.629 115.843 2.786 RESID 36 (S): HA 4.471 4.471 4.458 0.013 RESID 36 (S): C 175.632 175.632 175.493 0.139 RESID 36 (S): CA 57.814 57.814 58.355 -0.541 RESID 36 (S): CB 64.678 64.678 63.843 0.835 RESID 36 (S): H 8.838 8.838 8.258 0.580 RESID 37 (E): N 122.722 122.722 122.864 -0.142 RESID 37 (E): HA 4.014 4.014 4.056 -0.042 RESID 37 (E): C 179.976 179.976 179.135 0.841 RESID 37 (E): CA 60.578 60.578 59.858 0.720 RESID 37 (E): CB 29.349 29.349 29.806 -0.457 RESID 37 (E): H 9.018 9.018 9.004 0.014 RESID 38 (R): N 118.418 118.418 118.638 -0.220 RESID 38 (R): HA 4.113 4.113 4.216 -0.103 RESID 38 (R): C 180.212 180.212 178.454 1.758 RESID 38 (R): CA 59.448 59.448 58.796 0.652 RESID 38 (R): CB 29.807 29.807 30.117 -0.310 RESID 38 (R): H 8.509 8.509 8.447 0.062 RESID 39 (E): N 119.730 119.730 118.970 0.760 RESID 39 (E): HA 4.090 4.090 4.261 -0.171 RESID 39 (E): C 180.529 180.529 179.099 1.430 RESID 39 (E): CA 58.893 58.893 58.877 0.016 RESID 39 (E): CB 30.557 30.557 29.023 1.534 RESID 39 (E): H 7.761 7.761 8.331 -0.570 RESID 40 (Q): N 121.665 121.665 119.653 2.012 RESID 40 (Q): HA 4.044 4.044 4.129 -0.085 RESID 40 (Q): C 179.760 179.760 178.366 1.394 RESID 40 (Q): CA 59.370 59.370 58.610 0.760 RESID 40 (Q): CB 28.488 28.488 28.281 0.207 RESID 40 (Q): H 8.871 8.871 7.913 0.958 RESID 41 (L): N 121.002 121.002 120.729 0.273 RESID 41 (L): HA 4.227 4.227 4.082 0.145 RESID 41 (L): C 180.841 180.841 179.090 1.751 RESID 41 (L): CA 58.290 58.290 57.976 0.314 RESID 41 (L): CB 41.601 41.601 41.090 0.512 RESID 41 (L): H 8.140 8.140 7.780 0.360 RESID 42 (E): N 119.818 119.818 118.462 1.356 RESID 42 (E): HA 4.234 4.234 3.971 0.263 RESID 42 (E): C 179.603 179.603 178.395 1.208 RESID 42 (E): CA 58.910 58.910 59.528 -0.618 RESID 42 (E): CB 28.967 28.967 29.466 -0.499 RESID 42 (E): H 7.894 7.894 7.776 0.118 RESID 43 (H): N 119.964 119.964 118.740 1.224 RESID 43 (H): HA 4.421 4.421 4.212 0.209 RESID 43 (H): C 179.140 179.140 177.741 1.399 RESID 43 (H): CA 59.813 59.813 60.503 -0.690 RESID 43 (H): CB 29.444 29.444 30.139 -0.695 RESID 43 (H): H 8.437 8.437 8.481 -0.044 RESID 44 (T): N 117.768 117.768 116.644 1.124 RESID 44 (T): HA 3.884 3.884 3.960 -0.076 RESID 44 (T): C 179.008 179.008 176.587 2.421 RESID 44 (T): CA 67.603 67.603 67.598 0.005 RESID 44 (T): CB 68.981 68.981 68.756 0.225 RESID 44 (T): H 8.589 8.589 8.395 0.194 RESID 45 (R): N 121.750 121.750 121.289 0.461 RESID 45 (R): HA 3.879 3.879 4.125 -0.246 RESID 45 (R): C 178.817 178.817 178.881 -0.064 RESID 45 (R): CA 60.859 60.859 59.432 1.427 RESID 45 (R): CB 30.716 30.716 29.566 1.150 RESID 45 (R): H 8.255 8.255 7.615 0.640 RESID 46 (Q): N 116.576 116.576 119.496 -2.920 RESID 46 (Q): HA 4.024 4.024 4.033 -0.009 RESID 46 (Q): C 181.018 181.018 178.575 2.443 RESID 46 (Q): CA 59.575 59.575 58.849 0.726 RESID 46 (Q): CB 27.755 27.755 28.181 -0.426 RESID 46 (Q): H 8.328 8.328 8.527 -0.199 RESID 47 (C): N 118.569 118.569 119.242 -0.673 RESID 47 (C): HA 4.083 4.083 4.113 -0.030 RESID 47 (C): C 177.244 177.244 177.261 -0.017 RESID 47 (C): CA 64.104 64.104 63.738 0.366 RESID 47 (C): CB 27.063 27.063 26.830 0.233 RESID 47 (C): H 8.029 8.029 8.544 -0.515 RESID 48 (L): N 119.873 119.873 122.226 -2.353 RESID 48 (L): HA 4.069 4.069 4.115 -0.046 RESID 48 (L): C 179.839 179.839 179.308 0.531 RESID 48 (L): CA 58.313 58.313 58.417 -0.104 RESID 48 (L): CB 42.225 42.225 41.473 0.752 RESID 48 (L): H 8.539 8.539 8.509 0.030 RESID 49 (I): N 119.523 119.523 116.279 3.244 RESID 49 (I): HA 3.970 3.970 4.196 -0.226 RESID 49 (I): C 178.188 178.188 178.135 0.053 RESID 49 (I): CA 66.211 66.211 64.407 1.804 RESID 49 (I): CB 37.995 37.995 36.985 1.010 RESID 49 (I): H 8.516 8.516 8.524 -0.008 RESID 50 (K): N 118.622 118.622 121.071 -2.449 RESID 50 (K): HA 4.193 4.193 4.239 -0.046 RESID 50 (K): C 181.391 181.391 179.291 2.100 RESID 50 (K): CA 59.547 59.547 59.957 -0.410 RESID 50 (K): CB 32.590 32.590 32.312 0.279 RESID 50 (K): H 7.522 7.522 7.983 -0.461 RESID 51 (I): N 119.288 119.288 120.364 -1.076 RESID 51 (I): HA 3.449 3.449 3.575 -0.126 RESID 51 (I): C 178.384 178.384 177.808 0.576 RESID 51 (I): CA 65.767 65.767 65.738 0.029 RESID 51 (I): CB 38.980 38.980 37.842 1.138 RESID 51 (I): H 8.107 8.107 8.337 -0.230 RESID 52 (G): N 108.211 108.211 106.682 1.529 RESID 52 (G): C 178.168 178.168 175.254 2.914 RESID 52 (G): CA 47.064 47.064 46.447 0.617 RESID 52 (G): H 9.224 9.224 8.143 1.081 RESID 53 (D): N 124.013 124.013 123.673 0.340 RESID 53 (D): HA 4.534 4.534 4.430 0.104 RESID 53 (D): C 179.976 179.976 178.196 1.780 RESID 53 (D): CA 57.628 57.628 57.349 0.279 RESID 53 (D): CB 39.282 39.282 40.909 -1.627 RESID 53 (D): H 9.091 9.091 8.504 0.587 RESID 54 (H): N 121.598 121.598 118.168 3.430 RESID 54 (H): HA 4.406 4.406 4.223 0.183 RESID 54 (H): C 178.982 178.982 177.702 1.280 RESID 54 (H): CA 60.460 60.460 59.761 0.699 RESID 54 (H): CB 31.567 31.567 29.666 1.901 RESID 54 (H): H 7.664 7.664 8.054 -0.390 RESID 55 (I): N 121.892 121.892 120.240 1.652 RESID 55 (I): HA 3.184 3.184 3.476 -0.292 RESID 55 (I): C 178.188 178.188 177.796 0.392 RESID 55 (I): CA 67.677 67.677 65.562 2.115 RESID 55 (I): CB 37.244 37.244 37.543 -0.299 RESID 55 (I): H 8.255 8.255 8.088 0.167 RESID 56 (T): N 115.458 115.458 117.190 -1.732 RESID 56 (T): HA 3.759 3.759 3.862 -0.103 RESID 56 (T): C 180.195 180.195 176.567 3.628 RESID 56 (T): CA 67.551 67.551 67.310 0.241 RESID 56 (T): CB 68.756 68.756 68.535 0.221 RESID 56 (T): H 8.047 8.047 8.136 -0.089 RESID 57 (E): N 121.544 121.544 120.726 0.818 RESID 57 (E): HA 3.954 3.954 4.089 -0.135 RESID 57 (E): C 180.979 180.979 178.813 2.166 RESID 57 (E): CA 59.379 59.379 59.315 0.065 RESID 57 (E): CB 28.740 28.740 28.979 -0.239 RESID 57 (E): H 7.591 7.591 8.748 -1.157 RESID 58 (C): N 118.970 118.970 117.345 1.625 RESID 58 (C): HA 3.940 3.940 4.044 -0.104 RESID 58 (C): C 178.089 178.089 175.722 2.367 RESID 58 (C): CA 63.222 63.222 62.651 0.570 RESID 58 (C): CB 26.562 26.562 27.404 -0.842 RESID 58 (C): H 8.206 8.206 7.661 0.545 RESID 59 (L): N 116.873 116.873 118.927 -2.054 RESID 59 (L): HA 4.251 4.251 4.333 -0.082 RESID 59 (L): C 179.033 179.033 179.072 -0.039 RESID 59 (L): CA 56.039 56.039 56.258 -0.219 RESID 59 (L): CB 41.037 41.037 41.383 -0.346 RESID 59 (L): H 7.726 7.726 8.011 -0.285 RESID 60 (K): N 117.911 117.911 119.460 -1.549 RESID 60 (K): HA 4.131 4.131 3.960 0.171 RESID 60 (K): C 177.912 177.912 177.725 0.187 RESID 60 (K): CA 58.537 58.537 59.372 -0.835 RESID 60 (K): CB 32.390 32.390 31.721 0.669 RESID 60 (K): H 7.298 7.298 8.234 -0.936 RESID 61 (E): N 115.507 115.507 117.632 -2.125 RESID 61 (E): HA 3.889 3.889 3.994 -0.105 RESID 61 (E): C 176.576 176.576 176.786 -0.210 RESID 61 (E): CA 57.051 57.051 57.602 -0.551 RESID 61 (E): CB 29.734 29.734 29.734 -0.000 RESID 61 (E): H 7.084 7.084 7.875 -0.791 RESID 62 (Y): N 118.581 118.581 118.283 0.298 RESID 62 (Y): HA 4.706 4.706 4.452 0.254 RESID 62 (Y): C 175.935 175.935 176.929 -0.994 RESID 62 (Y): CA 57.147 57.147 58.367 -1.220 RESID 62 (Y): CB 40.385 40.385 38.683 1.702 RESID 62 (Y): H 7.387 7.387 7.313 0.074 RESID 63 (T): N 109.064 109.064 114.060 -4.996 RESID 63 (T): HA 4.507 4.507 4.198 0.309 RESID 63 (T): C 175.888 175.888 174.990 0.898 RESID 63 (T): CA 61.684 61.684 62.703 -1.019 RESID 63 (T): CB 70.092 70.092 69.417 0.675 RESID 63 (T): H 8.471 8.471 8.327 0.144 RESID 64 (N): N 123.204 123.204 121.280 1.924 RESID 64 (N): HA 5.171 5.171 4.824 0.347 RESID 64 (N): C 175.495 175.495 175.475 0.020 RESID 64 (N): CA 51.137 51.137 52.387 -1.250 RESID 64 (N): CB 39.680 39.680 38.881 0.799 RESID 64 (N): H 7.993 7.993 8.252 -0.259 RESID 65 (P): HA 4.270 4.270 4.262 0.008 RESID 65 (P): CA 65.692 65.692 65.759 -0.067 RESID 65 (P): CB 32.399 32.399 32.158 0.241 RESID 66 (E): N 118.060 118.060 119.040 -0.980 RESID 66 (E): HA 4.132 4.132 3.905 0.227 RESID 66 (E): C 180.409 180.409 178.579 1.830 RESID 66 (E): CA 59.374 59.374 60.184 -0.810 RESID 66 (E): CB 28.803 28.803 29.069 -0.266 RESID 66 (E): H 8.297 8.297 8.792 -0.495 RESID 67 (Q): N 120.531 120.531 117.876 2.655 RESID 67 (Q): HA 4.167 4.167 3.970 0.197 RESID 67 (Q): C 179.072 179.072 178.680 0.392 RESID 67 (Q): CA 58.828 58.828 59.197 -0.369 RESID 67 (Q): CB 29.243 29.243 28.457 0.786 RESID 67 (Q): H 7.738 7.738 8.324 -0.586 RESID 68 (I): N 119.632 119.632 115.842 3.790 RESID 68 (I): HA 3.548 3.548 4.142 -0.594 RESID 68 (I): C 178.109 178.109 177.143 0.966 RESID 68 (I): CA 66.597 66.597 63.944 2.653 RESID 68 (I): CB 38.939 38.939 37.485 1.454 RESID 68 (I): H 7.956 7.956 8.115 -0.159 RESID 69 (K): N 117.236 117.236 119.361 -2.125 RESID 69 (K): HA 3.929 3.929 4.157 -0.228 RESID 69 (K): C 180.271 180.271 179.007 1.264 RESID 69 (K): CA 59.921 59.921 59.080 0.841 RESID 69 (K): CB 32.607 32.607 32.552 0.055 RESID 69 (K): H 7.665 7.665 7.852 -0.187 RESID 70 (Q): N 118.748 118.748 120.337 -1.589 RESID 70 (Q): HA 3.855 3.855 4.026 -0.171 RESID 70 (Q): C 179.131 179.131 178.080 1.051 RESID 70 (Q): CA 58.252 58.252 59.092 -0.840 RESID 70 (Q): CB 28.677 28.677 28.258 0.419 RESID 70 (Q): H 7.787 7.787 8.391 -0.604 RESID 71 (W): N 118.896 118.896 119.190 -0.294 RESID 71 (W): HA 4.043 4.043 4.293 -0.250 RESID 71 (W): C 178.679 178.679 178.641 0.038 RESID 71 (W): CA 61.949 61.949 60.595 1.354 RESID 71 (W): CB 28.244 28.244 29.376 -1.132 RESID 71 (W): H 8.374 8.374 8.571 -0.197 RESID 72 (R): N 122.698 122.698 119.458 3.240 RESID 72 (R): HA 3.819 3.819 4.088 -0.269 RESID 72 (R): C 178.561 178.561 178.477 0.084 RESID 72 (R): CA 61.032 61.032 60.011 1.021 RESID 72 (R): CB 30.269 30.269 29.955 0.314 RESID 72 (R): H 8.808 8.808 8.256 0.552 RESID 73 (K): N 116.946 116.946 118.754 -1.808 RESID 73 (K): HA 4.180 4.180 4.199 -0.019 RESID 73 (K): C 179.622 179.622 179.142 0.480 RESID 73 (K): CA 59.535 59.535 59.643 -0.108 RESID 73 (K): CB 31.715 31.715 32.129 -0.414 RESID 73 (K): H 7.380 7.380 7.868 -0.488 RESID 74 (N): N 116.434 116.434 119.301 -2.867 RESID 74 (N): HA 4.277 4.277 4.542 -0.265 RESID 74 (N): C 178.148 178.148 177.863 0.285 RESID 74 (N): CA 55.863 55.863 56.268 -0.405 RESID 74 (N): CB 38.034 38.034 38.222 -0.188 RESID 74 (N): H 8.309 8.309 8.502 -0.193 RESID 75 (L): N 118.967 118.967 121.347 -2.380 RESID 75 (L): HA 4.125 4.125 4.254 -0.129 RESID 75 (L): C 180.251 180.251 179.150 1.101 RESID 75 (L): CA 58.827 58.827 58.708 0.119 RESID 75 (L): CB 40.984 40.984 41.005 -0.021 RESID 75 (L): H 8.635 8.635 8.705 -0.070 RESID 76 (W): N 118.544 118.544 119.292 -0.748 RESID 76 (W): HA 4.579 4.579 4.381 0.198 RESID 76 (W): C 180.900 180.900 179.437 1.463 RESID 76 (W): CA 61.416 61.416 60.795 0.621 RESID 76 (W): CB 29.098 29.098 29.370 -0.273 RESID 76 (W): H 8.006 8.006 7.781 0.225 RESID 77 (I): N 121.982 121.982 120.058 1.924 RESID 77 (I): HA 3.831 3.831 3.743 0.088 RESID 77 (I): C 181.254 181.254 177.773 3.481 RESID 77 (I): CA 66.041 66.041 65.510 0.531 RESID 77 (I): CB 37.350 37.350 37.988 -0.638 RESID 77 (I): H 8.893 8.893 8.640 0.253 RESID 78 (F): N 123.458 123.458 121.017 2.441 RESID 78 (F): HA 4.044 4.044 4.291 -0.247 RESID 78 (F): C 177.618 177.618 177.549 0.069 RESID 78 (F): CA 63.080 63.080 62.297 0.783 RESID 78 (F): CB 38.710 38.710 39.353 -0.644 RESID 78 (F): H 8.753 8.753 8.404 0.349 RESID 79 (V): N 117.726 117.726 118.071 -0.345 RESID 79 (V): HA 3.479 3.479 3.555 -0.076 RESID 79 (V): C 178.876 178.876 178.599 0.277 RESID 79 (V): CA 66.813 66.813 66.456 0.357 RESID 79 (V): CB 31.572 31.572 31.628 -0.056 RESID 79 (V): H 8.232 8.232 8.641 -0.409 RESID 80 (S): N 114.568 114.568 116.602 -2.034 RESID 80 (S): HA 4.339 4.339 4.435 -0.096 RESID 80 (S): C 176.261 176.261 176.932 -0.671 RESID 80 (S): CA 61.337 61.337 61.964 -0.627 RESID 80 (S): CB 62.712 62.712 62.984 -0.272 RESID 80 (S): H 8.353 8.353 8.201 0.152 RESID 81 (K): N 121.180 121.180 120.246 0.934 RESID 81 (K): HA 4.198 4.198 4.116 0.082 RESID 81 (K): C 178.305 178.305 178.025 0.280 RESID 81 (K): CA 57.104 57.104 58.000 -0.896 RESID 81 (K): CB 30.659 30.659 32.140 -1.481 RESID 81 (K): H 7.481 7.481 7.551 -0.070 RESID 82 (F): N 117.950 117.950 117.872 0.078 RESID 82 (F): HA 4.397 4.397 4.483 -0.086 RESID 82 (F): C 174.787 174.787 175.291 -0.504 RESID 82 (F): CA 58.398 58.398 58.376 0.022 RESID 82 (F): CB 38.937 38.937 38.546 0.391 RESID 82 (F): H 8.256 8.256 7.663 0.593 RESID 83 (T): N 109.995 109.995 111.190 -1.195 RESID 83 (T): HA 4.988 4.988 4.607 0.381 RESID 83 (T): C 174.138 174.138 172.942 1.196 RESID 83 (T): CA 59.609 59.609 59.759 -0.150 RESID 83 (T): CB 71.080 71.080 70.276 0.804 RESID 83 (T): H 7.665 7.665 7.418 0.247 RESID 84 (E): N 119.416 119.416 120.298 -0.882 RESID 84 (E): HA 4.395 4.395 4.358 0.037 RESID 84 (E): C 177.912 177.912 175.696 2.216 RESID 84 (E): CA 56.496 56.496 55.975 0.520 RESID 84 (E): CB 29.522 29.522 29.773 -0.251 RESID 84 (E): H 8.409 8.409 8.344 0.065 RESID 85 (F): N 120.265 120.265 121.507 -1.242 RESID 85 (F): HA 4.891 4.891 4.738 0.153 RESID 85 (F): C 175.809 175.809 174.910 0.899 RESID 85 (F): CA 56.109 56.109 55.844 0.265 RESID 85 (F): CB 41.188 41.188 39.373 1.815 RESID 85 (F): H 8.210 8.210 7.162 1.048 RESID 86 (D): N 118.128 118.128 124.365 -6.237 RESID 86 (D): HA 4.736 4.736 4.630 0.106 RESID 86 (D): C 176.986 176.986 177.713 -0.727 RESID 86 (D): CA 53.183 53.183 56.100 -2.917 RESID 86 (D): CB 42.533 42.533 42.036 0.497 RESID 86 (D): H 8.119 8.119 8.880 -0.761 RESID 87 (A): N 121.912 121.912 126.029 -4.117 RESID 87 (A): HA 3.989 3.989 4.121 -0.132 RESID 87 (A): C 180.378 180.378 179.106 1.272 RESID 87 (A): CA 56.075 56.075 55.003 1.072 RESID 87 (A): CB 20.207 20.207 18.885 1.322 RESID 87 (A): H 8.757 8.757 8.385 0.372 RESID 88 (R): N 117.072 117.072 118.579 -1.507 RESID 88 (R): HA 3.956 3.956 4.138 -0.182 RESID 88 (R): C 179.975 179.975 177.874 2.101 RESID 88 (R): CA 59.252 59.252 58.940 0.312 RESID 88 (R): CB 29.613 29.613 29.882 -0.269 RESID 88 (R): H 8.147 8.147 8.539 -0.392 RESID 89 (K): N 121.809 121.809 119.640 2.169 RESID 89 (K): HA 3.909 3.909 4.175 -0.266 RESID 89 (K): C 179.505 179.505 178.884 0.621 RESID 89 (K): CA 58.986 58.986 58.668 0.318 RESID 89 (K): CB 32.334 32.334 32.002 0.332 RESID 89 (K): H 8.022 8.022 7.731 0.291 RESID 90 (L): N 118.429 118.429 121.438 -3.009 RESID 90 (L): HA 3.744 3.744 3.852 -0.108 RESID 90 (L): C 178.069 178.069 178.306 -0.237 RESID 90 (L): CA 58.043 58.043 58.625 -0.582 RESID 90 (L): CB 42.462 42.462 41.869 0.593 RESID 90 (L): H 8.139 8.139 9.023 -0.884 RESID 91 (H): N 117.214 117.214 116.464 0.750 RESID 91 (H): HA 3.979 3.979 3.481 0.498 RESID 91 (H): C 178.069 178.069 176.528 1.541 RESID 91 (H): CA 58.178 58.178 59.598 -1.420 RESID 91 (H): CB 29.428 29.428 29.348 0.080 RESID 91 (H): H 7.379 7.379 7.658 -0.279 RESID 92 (K): N 118.466 118.466 120.289 -1.823 RESID 92 (K): HA 3.635 3.635 3.712 -0.077 RESID 92 (K): C 180.310 180.310 178.655 1.655 RESID 92 (K): CA 59.924 59.924 57.842 2.082 RESID 92 (K): CB 32.365 32.365 30.917 1.448 RESID 92 (K): H 7.599 7.599 6.881 0.718 RESID 93 (L): N 120.752 120.752 121.975 -1.223 RESID 93 (L): HA 3.983 3.983 3.939 0.044 RESID 93 (L): C 181.269 181.269 178.924 2.345 RESID 93 (L): CA 58.000 58.000 58.538 -0.538 RESID 93 (L): CB 42.339 42.339 41.594 0.745 RESID 93 (L): H 8.351 8.351 7.978 0.373 RESID 94 (Y): N 122.311 122.311 119.760 2.551 RESID 94 (Y): HA 4.136 4.136 4.047 0.089 RESID 94 (Y): C 176.789 176.789 177.552 -0.763 RESID 94 (Y): CA 61.300 61.300 61.449 -0.149 RESID 94 (Y): CB 38.578 38.578 38.401 0.177 RESID 94 (Y): H 8.290 8.290 8.110 0.180 RESID 95 (K): N 117.851 117.851 118.915 -1.064 RESID 95 (K): HA 3.426 3.426 3.701 -0.275 RESID 95 (K): C 180.684 180.684 178.886 1.798 RESID 95 (K): CA 59.379 59.379 59.505 -0.126 RESID 95 (K): CB 31.248 31.248 32.186 -0.938 RESID 95 (K): H 8.180 8.180 8.459 -0.279 RESID 96 (H): N 117.611 117.611 118.767 -1.156 RESID 96 (H): HA 4.213 4.213 4.226 -0.013 RESID 96 (H): C 178.266 178.266 176.946 1.320 RESID 96 (H): CA 59.274 59.274 58.883 0.391 RESID 96 (H): CB 30.203 30.203 29.486 0.717 RESID 96 (H): H 8.049 8.049 7.977 0.072 RESID 97 (A): N 122.617 122.617 121.720 0.897 RESID 97 (A): HA 4.091 4.091 3.557 0.534 RESID 97 (A): C 181.352 181.352 179.837 1.515 RESID 97 (A): CA 54.645 54.645 54.800 -0.155 RESID 97 (A): CB 17.769 17.769 18.133 -0.364 RESID 97 (A): H 8.104 8.104 7.773 0.331 RESID 98 (I): N 111.626 111.626 118.998 -7.372 RESID 98 (I): HA 4.109 4.109 3.463 0.646 RESID 98 (I): C 178.561 178.561 177.807 0.754 RESID 98 (I): CA 62.730 62.730 64.161 -1.431 RESID 98 (I): CB 37.646 37.646 36.322 1.324 RESID 98 (I): H 7.636 7.636 8.289 -0.653 RESID 99 (K): N 124.158 124.158 119.573 4.585 RESID 99 (K): HA 4.045 4.045 3.976 0.069 RESID 99 (K): C 179.111 179.111 178.823 0.288 RESID 99 (K): CA 59.070 59.070 58.895 0.175 RESID 99 (K): CB 32.172 32.172 32.292 -0.120 RESID 99 (K): H 7.359 7.359 8.134 -0.775 RESID 100 (K): N 118.333 118.333 118.125 0.208 RESID 100 (K): HA 4.143 4.143 4.214 -0.071 RESID 100 (K): C 179.111 179.111 178.416 0.695 RESID 100 (K): CA 57.212 57.212 57.895 -0.683 RESID 100 (K): CB 31.742 31.742 32.712 -0.970 RESID 100 (K): H 7.937 7.937 7.967 -0.030 RESID 101 (R): N 121.125 121.125 118.385 2.740 RESID 101 (R): HA 4.129 4.129 4.192 -0.063 RESID 101 (R): C 178.541 178.541 176.121 2.420 RESID 101 (R): CA 58.166 58.166 56.377 1.789 RESID 101 (R): CB 30.591 30.591 30.860 -0.269 RESID 101 (R): H 7.895 7.895 7.781 0.114 RESID 102 (Q): N 119.756 119.756 116.609 3.147 RESID 102 (Q): HA 4.207 4.207 4.077 0.130 RESID 102 (Q): C 178.129 178.129 175.300 2.829 RESID 102 (Q): CA 56.912 56.912 57.251 -0.339 RESID 102 (Q): CB 28.921 28.921 28.461 0.460 RESID 102 (Q): H 8.167 8.167 8.136 0.031 RESID 103 (E): N 120.553 120.553 118.764 1.789 RESID 103 (E): HA 4.200 4.200 4.319 -0.119 RESID 103 (E): C 178.286 178.286 175.285 3.001 RESID 103 (E): CA 57.505 57.505 56.156 1.349 RESID 103 (E): CB 29.924 29.924 30.416 -0.492 RESID 103 (E): H 8.189 8.189 8.608 -0.419 RESID 104 (S): N 115.381 115.381 116.103 -0.722 RESID 104 (S): HA 4.431 4.431 4.628 -0.197 RESID 104 (S): C 175.750 175.750 173.969 1.781 RESID 104 (S): CA 59.154 59.154 57.645 1.509 RESID 104 (S): CB 63.456 63.456 63.722 -0.266 RESID 104 (S): H 8.099 8.099 7.805 0.294 RESID 105 (Q): N 121.635 121.635 123.584 -1.949 RESID 105 (Q): HA 4.335 4.335 4.261 0.074 RESID 105 (Q): C 177.008 177.008 174.915 2.093 RESID 105 (Q): CA 56.053 56.053 56.761 -0.708 RESID 105 (Q): CB 29.128 29.128 29.462 -0.334 RESID 105 (Q): H 8.170 8.170 8.516 -0.346 RESID 106 (Q): N 120.850 120.850 120.553 0.297 RESID 106 (Q): HA 4.331 4.331 4.489 -0.158 RESID 106 (Q): C 176.713 176.713 174.657 2.056 RESID 106 (Q): CA 55.951 55.951 55.262 0.689 RESID 106 (Q): CB 29.254 29.254 31.040 -1.786 RESID 106 (Q): H 8.281 8.281 8.673 -0.392 RESID 107 (N): N 120.271 120.271 119.283 0.988 RESID 107 (N): HA 4.790 4.790 4.507 0.283 RESID 107 (N): C 175.337 175.337 174.414 0.923 RESID 107 (N): CA 53.353 53.353 54.421 -1.068 RESID 107 (N): CB 39.094 39.094 38.224 0.870 RESID 107 (N): H 8.434 8.434 8.969 -0.535 N HA C CA CB H RESID 3 (L): -0.886 0.060 0.732 0.880 -0.183 0.595 RESID 4 (G): -1.394 ----- 0.765 -0.701 ----- -0.528 RESID 5 (S): -5.331 -0.041 0.753 -0.708 0.308 -0.006 RESID 6 (L): -3.165 0.117 2.066 -0.432 1.005 0.273 RESID 7 (D): -1.077 0.091 -0.620 -1.372 -1.673 -0.144 RESID 8 (Q): -0.964 -0.050 1.329 -0.219 -0.356 -0.090 RESID 9 (K): 0.719 0.160 1.425 -1.130 0.066 -0.166 RESID 10 (T): 2.485 -0.321 1.086 0.856 -1.030 0.553 RESID 11 (F): 0.579 -0.299 0.584 3.173 0.560 0.394 RESID 12 (S): -2.180 0.169 1.022 0.815 0.039 -0.208 RESID 13 (I): 1.116 0.211 2.134 -0.177 0.296 -0.689 RESID 14 (C): -0.228 -0.112 0.069 0.281 0.336 0.121 RESID 15 (K): -0.875 -0.643 2.351 0.422 -0.068 0.992 RESID 16 (E): 1.475 -0.031 1.971 1.054 -0.528 -0.123 RESID 17 (R): -0.713 0.075 1.212 0.161 -0.429 0.140 RESID 18 (M): -4.249 0.088 0.870 -0.516 0.208 -0.239 RESID 19 (R): 1.376 -0.284 0.343 0.380 -0.388 -0.840 RESID 20 (P): ----- 0.067 ----- 1.035 0.663 ----- RESID 21 (V): -5.228 0.546 -0.004 -0.959 -0.130 -0.233 RESID 22 (K): 0.351 0.085 0.463 -0.093 0.295 -0.156 RESID 23 (A): -1.334 -0.005 1.498 0.320 -0.019 0.305 RESID 24 (A): -0.498 0.082 0.332 0.134 -0.036 -0.121 RESID 25 (L): -1.431 -0.090 0.200 0.184 -0.574 -0.367 RESID 26 (K): -2.563 0.204 0.016 -1.673 -0.062 -0.253 RESID 27 (Q): -1.652 -0.031 0.083 -1.276 1.665 -0.724 RESID 28 (L): 1.464 -0.134 -0.668 1.017 -0.484 -0.384 RESID 29 (D): -4.147 0.362 -0.025 -2.608 1.141 0.184 RESID 30 (R): 0.500 -0.068 -0.111 0.303 -0.677 -0.649 RESID 31 (P): ----- -0.433 ----- 0.861 -0.340 ----- RESID 32 (E): 1.105 -0.147 2.096 0.472 -0.577 0.068 RESID 33 (K): 7.161 -0.436 1.399 0.776 -0.659 0.150 RESID 34 (G): -0.637 ----- 1.516 0.129 ----- -0.001 RESID 35 (L): 0.908 -0.243 2.195 1.559 -1.163 -0.218 RESID 36 (S): 2.786 0.013 0.139 -0.541 0.835 0.580 RESID 37 (E): -0.142 -0.042 0.841 0.720 -0.457 0.014 RESID 38 (R): -0.220 -0.103 1.758 0.652 -0.310 0.062 RESID 39 (E): 0.760 -0.171 1.430 0.016 1.534 -0.570 RESID 40 (Q): 2.012 -0.085 1.394 0.760 0.207 0.958 RESID 41 (L): 0.273 0.145 1.751 0.314 0.512 0.360 RESID 42 (E): 1.356 0.263 1.208 -0.618 -0.499 0.118 RESID 43 (H): 1.224 0.209 1.399 -0.690 -0.695 -0.044 RESID 44 (T): 1.124 -0.076 2.421 0.005 0.225 0.194 RESID 45 (R): 0.461 -0.246 -0.064 1.427 1.150 0.640 RESID 46 (Q): -2.920 -0.009 2.443 0.726 -0.426 -0.199 RESID 47 (C): -0.673 -0.030 -0.017 0.366 0.233 -0.515 RESID 48 (L): -2.353 -0.046 0.531 -0.104 0.752 0.030 RESID 49 (I): 3.244 -0.226 0.053 1.804 1.010 -0.008 RESID 50 (K): -2.449 -0.046 2.100 -0.410 0.279 -0.461 RESID 51 (I): -1.076 -0.126 0.576 0.029 1.138 -0.230 RESID 52 (G): 1.529 ----- 2.914 0.617 ----- 1.081 RESID 53 (D): 0.340 0.104 1.780 0.279 -1.627 0.587 RESID 54 (H): 3.430 0.183 1.280 0.699 1.901 -0.390 RESID 55 (I): 1.652 -0.292 0.392 2.115 -0.299 0.167 RESID 56 (T): -1.732 -0.103 3.628 0.241 0.221 -0.089 RESID 57 (E): 0.818 -0.135 2.166 0.065 -0.239 -1.157 RESID 58 (C): 1.625 -0.104 2.367 0.570 -0.842 0.545 RESID 59 (L): -2.054 -0.082 -0.039 -0.219 -0.346 -0.285 RESID 60 (K): -1.549 0.171 0.187 -0.835 0.669 -0.936 RESID 61 (E): -2.125 -0.105 -0.210 -0.551 -0.000 -0.791 RESID 62 (Y): 0.298 0.254 -0.994 -1.220 1.702 0.074 RESID 63 (T): -4.996 0.309 0.898 -1.019 0.675 0.144 RESID 64 (N): 1.924 0.347 0.020 -1.250 0.799 -0.259 RESID 65 (P): ----- 0.008 ----- -0.067 0.241 ----- RESID 66 (E): -0.980 0.227 1.830 -0.810 -0.266 -0.495 RESID 67 (Q): 2.655 0.197 0.392 -0.369 0.786 -0.586 RESID 68 (I): 3.790 -0.594 0.966 2.653 1.454 -0.159 RESID 69 (K): -2.125 -0.228 1.264 0.841 0.055 -0.187 RESID 70 (Q): -1.589 -0.171 1.051 -0.840 0.419 -0.604 RESID 71 (W): -0.294 -0.250 0.038 1.354 -1.132 -0.197 RESID 72 (R): 3.240 -0.269 0.084 1.021 0.314 0.552 RESID 73 (K): -1.808 -0.019 0.480 -0.108 -0.414 -0.488 RESID 74 (N): -2.867 -0.265 0.285 -0.405 -0.188 -0.193 RESID 75 (L): -2.380 -0.129 1.101 0.119 -0.021 -0.070 RESID 76 (W): -0.748 0.198 1.463 0.621 -0.273 0.225 RESID 77 (I): 1.924 0.088 3.481 0.531 -0.638 0.253 RESID 78 (F): 2.441 -0.247 0.069 0.783 -0.644 0.349 RESID 79 (V): -0.345 -0.076 0.277 0.357 -0.056 -0.409 RESID 80 (S): -2.034 -0.096 -0.671 -0.627 -0.272 0.152 RESID 81 (K): 0.934 0.082 0.280 -0.896 -1.481 -0.070 RESID 82 (F): 0.078 -0.086 -0.504 0.022 0.391 0.593 RESID 83 (T): -1.195 0.381 1.196 -0.150 0.804 0.247 RESID 84 (E): -0.882 0.037 2.216 0.520 -0.251 0.065 RESID 85 (F): -1.242 0.153 0.899 0.265 1.815 1.048 RESID 86 (D): -6.237 0.106 -0.727 -2.917 0.497 -0.761 RESID 87 (A): -4.117 -0.132 1.272 1.072 1.322 0.372 RESID 88 (R): -1.507 -0.182 2.101 0.312 -0.269 -0.392 RESID 89 (K): 2.169 -0.266 0.621 0.318 0.332 0.291 RESID 90 (L): -3.009 -0.108 -0.237 -0.582 0.593 -0.884 RESID 91 (H): 0.750 0.498 1.541 -1.420 0.080 -0.279 RESID 92 (K): -1.823 -0.077 1.655 2.082 1.448 0.718 RESID 93 (L): -1.223 0.044 2.345 -0.538 0.745 0.373 RESID 94 (Y): 2.551 0.089 -0.763 -0.149 0.177 0.180 RESID 95 (K): -1.064 -0.275 1.798 -0.126 -0.938 -0.279 RESID 96 (H): -1.156 -0.013 1.320 0.391 0.717 0.072 RESID 97 (A): 0.897 0.534 1.515 -0.155 -0.364 0.331 RESID 98 (I): -7.372 0.646 0.754 -1.431 1.324 -0.653 RESID 99 (K): 4.585 0.069 0.288 0.175 -0.120 -0.775 RESID 100 (K): 0.208 -0.071 0.695 -0.683 -0.970 -0.030 RESID 101 (R): 2.740 -0.063 2.420 1.789 -0.269 0.114 RESID 102 (Q): 3.147 0.130 2.829 -0.339 0.460 0.031 RESID 103 (E): 1.789 -0.119 3.001 1.349 -0.492 -0.419 RESID 104 (S): -0.722 -0.197 1.781 1.509 -0.266 0.294 RESID 105 (Q): -1.949 0.074 2.093 -0.708 -0.334 -0.346 RESID 106 (Q): 0.297 -0.158 2.056 0.689 -1.786 -0.392 RESID 107 (N): 0.988 0.283 0.923 -1.068 0.870 -0.535 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 102 Average Difference: 0.296 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 109 Average Difference: 0.011 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 103 Average Difference: -1.039 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 106 Average Difference: -0.112 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 103 Average Difference: -0.108 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 102 Average Difference: 0.056 +/- 0.453 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.531 -0.086 RESID 2 (P): C 178.089 178.089 177.155 0.934 RESID 2 (P): CA 63.306 63.306 62.779 0.527 RESID 2 (P): CB 32.468 32.468 32.996 -0.528 RESID 3 (L): N 122.239 122.239 123.607 -1.368 RESID 3 (L): HA 4.297 4.297 4.412 -0.115 RESID 3 (L): C 178.876 178.876 177.539 1.337 RESID 3 (L): CA 55.529 55.529 55.628 -0.099 RESID 3 (L): CB 42.150 42.150 42.601 -0.451 RESID 3 (L): H 8.522 8.522 8.475 0.047 RESID 4 (G): N 109.572 109.572 107.420 2.152 RESID 4 (G): C 174.630 174.630 173.696 0.934 RESID 4 (G): CA 45.333 45.333 45.399 -0.066 RESID 4 (G): H 8.349 8.349 8.219 0.130 RESID 5 (S): N 115.481 115.481 117.742 -2.261 RESID 5 (S): HA 4.513 4.513 4.647 -0.134 RESID 5 (S): C 174.667 174.667 174.353 0.314 RESID 5 (S): CA 57.801 57.801 58.479 -0.678 RESID 5 (S): CB 64.536 64.536 64.317 0.219 RESID 5 (S): H 8.119 8.119 8.625 -0.506 RESID 6 (L): N 121.895 121.895 120.320 1.575 RESID 6 (L): HA 4.654 4.654 4.150 0.504 RESID 6 (L): C 177.932 177.932 175.771 2.161 RESID 6 (L): CA 53.922 53.922 55.298 -1.376 RESID 6 (L): CB 44.606 44.606 42.542 2.064 RESID 6 (L): H 8.319 8.319 7.680 0.639 RESID 7 (D): N 121.978 121.978 120.755 1.223 RESID 7 (D): HA 4.606 4.606 4.669 -0.063 RESID 7 (D): C 176.477 176.477 177.633 -1.156 RESID 7 (D): CA 53.218 53.218 54.149 -0.931 RESID 7 (D): CB 40.958 40.958 41.716 -0.758 RESID 7 (D): H 8.318 8.318 8.309 0.009 RESID 8 (Q): N 119.885 119.885 122.305 -2.420 RESID 8 (Q): HA 4.086 4.086 3.840 0.246 RESID 8 (Q): C 179.710 179.710 177.672 2.038 RESID 8 (Q): CA 59.825 59.825 59.727 0.098 RESID 8 (Q): CB 28.484 28.484 28.364 0.119 RESID 8 (Q): H 8.746 8.746 8.864 -0.118 RESID 9 (K): N 120.863 120.863 120.175 0.688 RESID 9 (K): HA 4.197 4.197 4.236 -0.039 RESID 9 (K): C 180.333 180.333 178.906 1.427 RESID 9 (K): CA 59.374 59.374 59.890 -0.516 RESID 9 (K): CB 31.957 31.957 31.716 0.241 RESID 9 (K): H 8.454 8.454 8.667 -0.213 RESID 10 (T): N 118.654 118.654 117.122 1.532 RESID 10 (T): HA 3.985 3.985 4.268 -0.283 RESID 10 (T): C 177.904 177.904 176.638 1.266 RESID 10 (T): CA 67.618 67.618 66.820 0.798 RESID 10 (T): CB 67.523 67.523 68.381 -0.858 RESID 10 (T): H 8.531 8.531 7.976 0.555 RESID 11 (F): N 123.876 123.876 123.363 0.513 RESID 11 (F): HA 3.994 3.994 4.137 -0.143 RESID 11 (F): C 177.676 177.676 176.683 0.993 RESID 11 (F): CA 63.219 63.219 62.499 0.720 RESID 11 (F): CB 39.346 39.346 39.023 0.323 RESID 11 (F): H 9.296 9.296 8.928 0.368 RESID 12 (S): N 114.219 114.219 115.930 -1.711 RESID 12 (S): HA 4.151 4.151 4.134 0.017 RESID 12 (S): C 177.922 177.922 176.799 1.123 RESID 12 (S): CA 62.899 62.899 62.633 0.266 RESID 12 (S): CB 63.194 63.194 63.108 0.086 RESID 12 (S): H 8.306 8.306 8.205 0.101 RESID 13 (I): N 123.613 123.613 122.487 1.126 RESID 13 (I): HA 3.837 3.837 3.634 0.203 RESID 13 (I): C 179.563 179.563 177.365 2.198 RESID 13 (I): CA 65.100 65.100 65.330 -0.230 RESID 13 (I): CB 38.310 38.310 37.965 0.345 RESID 13 (I): H 7.897 7.897 8.312 -0.415 RESID 14 (C): N 118.125 118.125 118.568 -0.443 RESID 14 (C): HA 3.551 3.551 3.536 0.015 RESID 14 (C): C 176.010 176.010 175.855 0.155 RESID 14 (C): CA 64.572 64.572 64.217 0.355 RESID 14 (C): CB 26.721 26.721 25.890 0.831 RESID 14 (C): H 8.329 8.329 8.140 0.189 RESID 15 (K): N 118.532 118.532 118.024 0.508 RESID 15 (K): HA 3.149 3.149 3.940 -0.791 RESID 15 (K): C 179.846 179.846 177.395 2.451 RESID 15 (K): CA 59.732 59.732 59.222 0.510 RESID 15 (K): CB 32.092 32.092 32.238 -0.146 RESID 15 (K): H 8.025 8.025 7.486 0.539 RESID 16 (E): N 118.138 118.138 116.582 1.556 RESID 16 (E): HA 4.027 4.027 4.167 -0.140 RESID 16 (E): C 180.959 180.959 178.813 2.146 RESID 16 (E): CA 59.142 59.142 57.578 1.564 RESID 16 (E): CB 29.113 29.113 29.806 -0.693 RESID 16 (E): H 7.403 7.403 7.400 0.003 RESID 17 (R): N 117.969 117.969 119.868 -1.899 RESID 17 (R): HA 4.063 4.063 3.942 0.121 RESID 17 (R): C 179.544 179.544 178.661 0.883 RESID 17 (R): CA 58.155 58.155 58.130 0.025 RESID 17 (R): CB 29.967 29.967 30.059 -0.092 RESID 17 (R): H 8.325 8.325 7.954 0.371 RESID 18 (M): N 113.332 113.332 119.145 -5.813 RESID 18 (M): HA 4.561 4.561 4.349 0.212 RESID 18 (M): C 176.890 176.890 175.216 1.674 RESID 18 (M): CA 53.377 53.377 54.590 -1.213 RESID 18 (M): CB 29.724 29.724 31.328 -1.604 RESID 18 (M): H 7.718 7.718 8.035 -0.317 RESID 19 (R): N 123.288 123.288 120.793 2.495 RESID 19 (R): HA 4.151 4.151 4.323 -0.172 RESID 19 (R): C 176.556 176.556 176.552 0.004 RESID 19 (R): CA 61.133 61.133 60.663 0.470 RESID 19 (R): CB 28.258 28.258 28.420 -0.162 RESID 19 (R): H 7.152 7.152 7.697 -0.545 RESID 20 (P): HA 4.343 4.343 4.180 0.163 RESID 20 (P): CA 65.997 65.997 65.309 0.688 RESID 20 (P): CB 31.840 31.840 31.190 0.650 RESID 21 (V): N 105.802 105.802 111.701 -5.899 RESID 21 (V): HA 4.821 4.821 4.199 0.622 RESID 21 (V): C 176.261 176.261 176.780 -0.519 RESID 21 (V): CA 59.103 59.103 60.398 -1.296 RESID 21 (V): CB 30.856 30.856 31.010 -0.154 RESID 21 (V): H 7.352 7.352 7.604 -0.252 RESID 22 (K): N 122.802 122.802 122.284 0.518 RESID 22 (K): HA 3.764 3.764 3.810 -0.046 RESID 22 (K): C 178.758 178.758 177.859 0.899 RESID 22 (K): CA 60.332 60.332 59.554 0.778 RESID 22 (K): CB 32.214 32.214 32.083 0.131 RESID 22 (K): H 7.640 7.640 7.450 0.190 RESID 23 (A): N 120.067 120.067 121.034 -0.967 RESID 23 (A): HA 4.075 4.075 3.912 0.163 RESID 23 (A): C 180.998 180.998 178.593 2.405 RESID 23 (A): CA 55.159 55.159 55.334 -0.175 RESID 23 (A): CB 17.914 17.914 17.984 -0.070 RESID 23 (A): H 8.571 8.571 8.595 -0.024 RESID 24 (A): N 121.068 121.068 120.786 0.282 RESID 24 (A): HA 4.162 4.162 3.988 0.174 RESID 24 (A): C 180.271 180.271 179.387 0.884 RESID 24 (A): CA 54.756 54.756 54.411 0.345 RESID 24 (A): CB 18.193 18.193 18.183 0.010 RESID 24 (A): H 7.320 7.320 7.872 -0.552 RESID 25 (L): N 117.214 117.214 119.670 -2.456 RESID 25 (L): HA 3.711 3.711 3.903 -0.192 RESID 25 (L): C 179.524 179.524 179.047 0.477 RESID 25 (L): CA 57.951 57.951 57.966 -0.015 RESID 25 (L): CB 40.630 40.630 41.661 -1.031 RESID 25 (L): H 7.698 7.698 8.196 -0.498 RESID 26 (K): N 116.336 116.336 118.424 -2.088 RESID 26 (K): HA 4.163 4.163 4.240 -0.077 RESID 26 (K): C 179.308 179.308 179.449 -0.141 RESID 26 (K): CA 58.414 58.414 59.142 -0.728 RESID 26 (K): CB 32.166 32.166 32.364 -0.198 RESID 26 (K): H 7.675 7.675 7.912 -0.237 RESID 27 (Q): N 116.118 116.118 117.607 -1.489 RESID 27 (Q): HA 4.275 4.275 4.181 0.094 RESID 27 (Q): C 178.679 178.679 177.169 1.510 RESID 27 (Q): CA 56.807 56.807 58.367 -1.560 RESID 27 (Q): CB 30.020 30.020 28.812 1.208 RESID 27 (Q): H 7.520 7.520 8.460 -0.940 RESID 28 (L): N 121.335 121.335 117.367 3.968 RESID 28 (L): HA 4.153 4.153 4.545 -0.392 RESID 28 (L): C 178.168 178.168 177.536 0.632 RESID 28 (L): CA 58.042 58.042 54.512 3.530 RESID 28 (L): CB 41.911 41.911 41.488 0.423 RESID 28 (L): H 7.506 7.506 7.420 0.086 RESID 29 (D): N 117.486 117.486 121.562 -4.076 RESID 29 (D): HA 4.914 4.914 4.732 0.182 RESID 29 (D): C 176.772 176.772 176.646 0.126 RESID 29 (D): CA 54.126 54.126 56.901 -2.775 RESID 29 (D): CB 42.715 42.715 42.015 0.700 RESID 29 (D): H 8.120 8.120 8.005 0.115 RESID 30 (R): N 119.107 119.107 117.147 1.960 RESID 30 (R): HA 4.761 4.761 4.843 -0.082 RESID 30 (R): C 173.824 173.824 173.720 0.104 RESID 30 (R): CA 53.231 53.231 53.499 -0.268 RESID 30 (R): CB 31.311 31.311 32.781 -1.470 RESID 30 (R): H 7.701 7.701 7.526 0.175 RESID 31 (P): HA 4.266 4.266 4.457 -0.191 RESID 31 (P): CA 62.945 62.945 62.955 -0.010 RESID 31 (P): CB 32.014 32.014 32.332 -0.318 RESID 32 (E): N 122.391 122.391 119.412 2.979 RESID 32 (E): HA 4.188 4.188 4.266 -0.078 RESID 32 (E): C 177.401 177.401 176.791 0.610 RESID 32 (E): CA 56.389 56.389 55.918 0.471 RESID 32 (E): CB 30.188 30.188 29.625 0.563 RESID 32 (E): H 8.454 8.454 8.595 -0.141 RESID 33 (K): N 123.127 123.127 118.478 4.649 RESID 33 (K): HA 4.176 4.176 4.072 0.104 RESID 33 (K): C 178.482 178.482 176.168 2.314 RESID 33 (K): CA 57.127 57.127 57.128 -0.001 RESID 33 (K): CB 32.640 32.640 31.203 1.437 RESID 33 (K): H 8.338 8.338 7.788 0.550 RESID 34 (G): N 109.507 109.507 106.115 3.392 RESID 34 (G): C 175.475 175.475 174.292 1.183 RESID 34 (G): CA 45.318 45.318 45.359 -0.041 RESID 34 (G): H 8.643 8.643 8.464 0.179 RESID 35 (L): N 120.392 120.392 118.516 1.876 RESID 35 (L): HA 4.515 4.515 4.661 -0.146 RESID 35 (L): C 178.797 178.797 176.369 2.428 RESID 35 (L): CA 54.449 54.449 53.447 1.002 RESID 35 (L): CB 43.116 43.116 44.214 -1.098 RESID 35 (L): H 7.480 7.480 7.449 0.031 RESID 36 (S): N 118.629 118.629 116.072 2.557 RESID 36 (S): HA 4.471 4.471 4.534 -0.063 RESID 36 (S): C 175.632 175.632 175.350 0.282 RESID 36 (S): CA 57.814 57.814 57.907 -0.093 RESID 36 (S): CB 64.678 64.678 63.998 0.680 RESID 36 (S): H 8.838 8.838 8.230 0.608 RESID 37 (E): N 122.722 122.722 123.854 -1.132 RESID 37 (E): HA 4.014 4.014 3.990 0.024 RESID 37 (E): C 179.976 179.976 178.760 1.216 RESID 37 (E): CA 60.578 60.578 59.965 0.613 RESID 37 (E): CB 29.349 29.349 29.594 -0.245 RESID 37 (E): H 9.018 9.018 8.970 0.048 RESID 38 (R): N 118.418 118.418 118.287 0.131 RESID 38 (R): HA 4.113 4.113 4.138 -0.025 RESID 38 (R): C 180.212 180.212 178.146 2.066 RESID 38 (R): CA 59.448 59.448 58.521 0.927 RESID 38 (R): CB 29.807 29.807 29.955 -0.148 RESID 38 (R): H 8.509 8.509 8.515 -0.006 RESID 39 (E): N 119.730 119.730 119.110 0.620 RESID 39 (E): HA 4.090 4.090 4.259 -0.169 RESID 39 (E): C 180.529 180.529 178.814 1.715 RESID 39 (E): CA 58.893 58.893 58.496 0.397 RESID 39 (E): CB 30.557 30.557 29.350 1.207 RESID 39 (E): H 7.761 7.761 7.560 0.201 RESID 40 (Q): N 121.665 121.665 119.927 1.738 RESID 40 (Q): HA 4.044 4.044 4.043 0.001 RESID 40 (Q): C 179.760 179.760 178.397 1.363 RESID 40 (Q): CA 59.370 59.370 59.020 0.349 RESID 40 (Q): CB 28.488 28.488 28.465 0.023 RESID 40 (Q): H 8.871 8.871 8.263 0.608 RESID 41 (L): N 121.002 121.002 118.456 2.546 RESID 41 (L): HA 4.227 4.227 4.188 0.039 RESID 41 (L): C 180.841 180.841 179.438 1.403 RESID 41 (L): CA 58.290 58.290 57.688 0.602 RESID 41 (L): CB 41.601 41.601 41.062 0.539 RESID 41 (L): H 8.140 8.140 8.216 -0.076 RESID 42 (E): N 119.818 119.818 120.528 -0.710 RESID 42 (E): HA 4.234 4.234 4.107 0.127 RESID 42 (E): C 179.603 179.603 178.474 1.129 RESID 42 (E): CA 58.910 58.910 59.423 -0.513 RESID 42 (E): CB 28.967 28.967 29.718 -0.751 RESID 42 (E): H 7.894 7.894 7.685 0.209 RESID 43 (H): N 119.964 119.964 119.347 0.617 RESID 43 (H): HA 4.421 4.421 4.287 0.134 RESID 43 (H): C 179.140 179.140 177.750 1.390 RESID 43 (H): CA 59.813 59.813 60.273 -0.460 RESID 43 (H): CB 29.444 29.444 29.889 -0.445 RESID 43 (H): H 8.437 8.437 8.829 -0.392 RESID 44 (T): N 117.768 117.768 116.567 1.201 RESID 44 (T): HA 3.884 3.884 4.032 -0.148 RESID 44 (T): C 179.008 179.008 176.587 2.421 RESID 44 (T): CA 67.603 67.603 67.769 -0.166 RESID 44 (T): CB 68.981 68.981 68.411 0.570 RESID 44 (T): H 8.589 8.589 8.448 0.141 RESID 45 (R): N 121.750 121.750 121.596 0.154 RESID 45 (R): HA 3.879 3.879 4.140 -0.261 RESID 45 (R): C 178.817 178.817 178.893 -0.076 RESID 45 (R): CA 60.859 60.859 59.901 0.958 RESID 45 (R): CB 30.716 30.716 29.767 0.949 RESID 45 (R): H 8.255 8.255 7.731 0.524 RESID 46 (Q): N 116.576 116.576 119.267 -2.691 RESID 46 (Q): HA 4.024 4.024 4.101 -0.076 RESID 46 (Q): C 181.018 181.018 178.483 2.535 RESID 46 (Q): CA 59.575 59.575 58.553 1.022 RESID 46 (Q): CB 27.755 27.755 28.089 -0.334 RESID 46 (Q): H 8.328 8.328 8.183 0.145 RESID 47 (C): N 118.569 118.569 119.388 -0.819 RESID 47 (C): HA 4.083 4.083 3.993 0.090 RESID 47 (C): C 177.244 177.244 177.072 0.172 RESID 47 (C): CA 64.104 64.104 64.327 -0.223 RESID 47 (C): CB 27.063 27.063 27.102 -0.039 RESID 47 (C): H 8.029 8.029 8.453 -0.424 RESID 48 (L): N 119.873 119.873 121.899 -2.026 RESID 48 (L): HA 4.069 4.069 4.075 -0.006 RESID 48 (L): C 179.839 179.839 178.904 0.935 RESID 48 (L): CA 58.313 58.313 58.481 -0.168 RESID 48 (L): CB 42.225 42.225 41.756 0.469 RESID 48 (L): H 8.539 8.539 8.345 0.194 RESID 49 (I): N 119.523 119.523 116.495 3.028 RESID 49 (I): HA 3.970 3.970 4.171 -0.201 RESID 49 (I): C 178.188 178.188 177.949 0.239 RESID 49 (I): CA 66.211 66.211 64.957 1.254 RESID 49 (I): CB 37.995 37.995 37.175 0.820 RESID 49 (I): H 8.516 8.516 8.396 0.120 RESID 50 (K): N 118.622 118.622 120.112 -1.490 RESID 50 (K): HA 4.193 4.193 4.193 -0.000 RESID 50 (K): C 181.391 181.391 179.049 2.342 RESID 50 (K): CA 59.547 59.547 58.920 0.627 RESID 50 (K): CB 32.590 32.590 32.149 0.441 RESID 50 (K): H 7.522 7.522 7.991 -0.469 RESID 51 (I): N 119.288 119.288 120.717 -1.429 RESID 51 (I): HA 3.449 3.449 3.574 -0.125 RESID 51 (I): C 178.384 178.384 177.707 0.677 RESID 51 (I): CA 65.767 65.767 66.006 -0.239 RESID 51 (I): CB 38.980 38.980 37.842 1.138 RESID 51 (I): H 8.107 8.107 8.700 -0.593 RESID 52 (G): N 108.211 108.211 106.524 1.687 RESID 52 (G): C 178.168 178.168 175.655 2.513 RESID 52 (G): CA 47.064 47.064 46.703 0.361 RESID 52 (G): H 9.224 9.224 8.180 1.044 RESID 53 (D): N 124.013 124.013 122.894 1.119 RESID 53 (D): HA 4.534 4.534 4.518 0.016 RESID 53 (D): C 179.976 179.976 178.106 1.870 RESID 53 (D): CA 57.628 57.628 56.951 0.677 RESID 53 (D): CB 39.282 39.282 40.835 -1.553 RESID 53 (D): H 9.091 9.091 8.147 0.944 RESID 54 (H): N 121.598 121.598 119.448 2.150 RESID 54 (H): HA 4.406 4.406 4.210 0.196 RESID 54 (H): C 178.982 178.982 177.976 1.006 RESID 54 (H): CA 60.460 60.460 60.152 0.308 RESID 54 (H): CB 31.567 31.567 29.819 1.748 RESID 54 (H): H 7.664 7.664 7.953 -0.289 RESID 55 (I): N 121.892 121.892 119.999 1.893 RESID 55 (I): HA 3.184 3.184 3.497 -0.313 RESID 55 (I): C 178.188 178.188 177.355 0.833 RESID 55 (I): CA 67.677 67.677 65.409 2.268 RESID 55 (I): CB 37.244 37.244 37.516 -0.272 RESID 55 (I): H 8.255 8.255 8.501 -0.246 RESID 56 (T): N 115.458 115.458 117.392 -1.934 RESID 56 (T): HA 3.759 3.759 3.814 -0.055 RESID 56 (T): C 180.195 180.195 176.911 3.284 RESID 56 (T): CA 67.551 67.551 67.392 0.159 RESID 56 (T): CB 68.756 68.756 68.564 0.192 RESID 56 (T): H 8.047 8.047 7.882 0.165 RESID 57 (E): N 121.544 121.544 119.230 2.314 RESID 57 (E): HA 3.954 3.954 4.123 -0.169 RESID 57 (E): C 180.979 180.979 178.269 2.710 RESID 57 (E): CA 59.379 59.379 59.037 0.342 RESID 57 (E): CB 28.740 28.740 29.215 -0.475 RESID 57 (E): H 7.591 7.591 8.600 -1.009 RESID 58 (C): N 118.970 118.970 117.492 1.478 RESID 58 (C): HA 3.940 3.940 4.148 -0.208 RESID 58 (C): C 178.089 178.089 176.456 1.633 RESID 58 (C): CA 63.222 63.222 60.876 2.346 RESID 58 (C): CB 26.562 26.562 28.247 -1.685 RESID 58 (C): H 8.206 8.206 7.488 0.718 RESID 59 (L): N 116.873 116.873 121.148 -4.275 RESID 59 (L): HA 4.251 4.251 3.895 0.356 RESID 59 (L): C 179.033 179.033 179.191 -0.158 RESID 59 (L): CA 56.039 56.039 58.291 -2.252 RESID 59 (L): CB 41.037 41.037 41.604 -0.567 RESID 59 (L): H 7.726 7.726 8.690 -0.964 RESID 60 (K): N 117.911 117.911 117.526 0.385 RESID 60 (K): HA 4.131 4.131 3.972 0.159 RESID 60 (K): C 177.912 177.912 179.256 -1.344 RESID 60 (K): CA 58.537 58.537 58.435 0.102 RESID 60 (K): CB 32.390 32.390 31.202 1.188 RESID 60 (K): H 7.298 7.298 8.510 -1.212 RESID 61 (E): N 115.507 115.507 119.028 -3.521 RESID 61 (E): HA 3.889 3.889 3.962 -0.073 RESID 61 (E): C 176.576 176.576 178.289 -1.713 RESID 61 (E): CA 57.051 57.051 58.628 -1.577 RESID 61 (E): CB 29.734 29.734 29.120 0.613 RESID 61 (E): H 7.084 7.084 7.303 -0.219 RESID 62 (Y): N 118.581 118.581 116.651 1.930 RESID 62 (Y): HA 4.706 4.706 4.364 0.342 RESID 62 (Y): C 175.935 175.935 177.148 -1.213 RESID 62 (Y): CA 57.147 57.147 59.172 -2.025 RESID 62 (Y): CB 40.385 40.385 38.711 1.674 RESID 62 (Y): H 7.387 7.387 7.533 -0.146 RESID 63 (T): N 109.064 109.064 113.097 -4.033 RESID 63 (T): HA 4.507 4.507 3.953 0.554 RESID 63 (T): C 175.888 175.888 174.234 1.654 RESID 63 (T): CA 61.684 61.684 63.691 -2.007 RESID 63 (T): CB 70.092 70.092 68.291 1.801 RESID 63 (T): H 8.471 8.471 8.014 0.457 RESID 64 (N): N 123.204 123.204 119.206 3.998 RESID 64 (N): HA 5.171 5.171 5.081 0.090 RESID 64 (N): C 175.495 175.495 174.139 1.356 RESID 64 (N): CA 51.137 51.137 50.778 0.359 RESID 64 (N): CB 39.680 39.680 39.399 0.281 RESID 64 (N): H 7.993 7.993 7.727 0.266 RESID 65 (P): HA 4.270 4.270 4.419 -0.149 RESID 65 (P): CA 65.692 65.692 65.624 0.068 RESID 65 (P): CB 32.399 32.399 31.961 0.438 RESID 66 (E): N 118.060 118.060 118.270 -0.210 RESID 66 (E): HA 4.132 4.132 4.110 0.022 RESID 66 (E): C 180.409 180.409 179.209 1.200 RESID 66 (E): CA 59.374 59.374 59.819 -0.445 RESID 66 (E): CB 28.803 28.803 28.480 0.324 RESID 66 (E): H 8.297 8.297 8.948 -0.651 RESID 67 (Q): N 120.531 120.531 119.027 1.504 RESID 67 (Q): HA 4.167 4.167 4.070 0.097 RESID 67 (Q): C 179.072 179.072 178.809 0.263 RESID 67 (Q): CA 58.828 58.828 58.994 -0.166 RESID 67 (Q): CB 29.243 29.243 28.677 0.566 RESID 67 (Q): H 7.738 7.738 7.679 0.059 RESID 68 (I): N 119.632 119.632 117.964 1.668 RESID 68 (I): HA 3.548 3.548 4.005 -0.457 RESID 68 (I): C 178.109 178.109 178.120 -0.011 RESID 68 (I): CA 66.597 66.597 64.755 1.842 RESID 68 (I): CB 38.939 38.939 37.387 1.552 RESID 68 (I): H 7.956 7.956 8.463 -0.507 RESID 69 (K): N 117.236 117.236 120.164 -2.928 RESID 69 (K): HA 3.929 3.929 3.941 -0.012 RESID 69 (K): C 180.271 180.271 179.153 1.118 RESID 69 (K): CA 59.921 59.921 59.694 0.227 RESID 69 (K): CB 32.607 32.607 32.152 0.455 RESID 69 (K): H 7.665 7.665 8.195 -0.530 RESID 70 (Q): N 118.748 118.748 119.217 -0.469 RESID 70 (Q): HA 3.855 3.855 4.068 -0.213 RESID 70 (Q): C 179.131 179.131 178.205 0.926 RESID 70 (Q): CA 58.252 58.252 58.456 -0.204 RESID 70 (Q): CB 28.677 28.677 28.353 0.324 RESID 70 (Q): H 7.787 7.787 7.982 -0.195 RESID 71 (W): N 118.896 118.896 120.374 -1.478 RESID 71 (W): HA 4.043 4.043 4.216 -0.173 RESID 71 (W): C 178.679 178.679 178.422 0.257 RESID 71 (W): CA 61.949 61.949 60.606 1.343 RESID 71 (W): CB 28.244 28.244 29.216 -0.972 RESID 71 (W): H 8.374 8.374 8.702 -0.328 RESID 72 (R): N 122.698 122.698 119.068 3.630 RESID 72 (R): HA 3.819 3.819 3.891 -0.072 RESID 72 (R): C 178.561 178.561 178.209 0.352 RESID 72 (R): CA 61.032 61.032 59.953 1.079 RESID 72 (R): CB 30.269 30.269 29.842 0.427 RESID 72 (R): H 8.808 8.808 8.129 0.679 RESID 73 (K): N 116.946 116.946 118.990 -2.044 RESID 73 (K): HA 4.180 4.180 4.152 0.028 RESID 73 (K): C 179.622 179.622 179.332 0.290 RESID 73 (K): CA 59.535 59.535 59.738 -0.203 RESID 73 (K): CB 31.715 31.715 32.208 -0.493 RESID 73 (K): H 7.380 7.380 7.784 -0.404 RESID 74 (N): N 116.434 116.434 119.293 -2.859 RESID 74 (N): HA 4.277 4.277 4.538 -0.261 RESID 74 (N): C 178.148 178.148 177.958 0.190 RESID 74 (N): CA 55.863 55.863 56.123 -0.260 RESID 74 (N): CB 38.034 38.034 38.120 -0.086 RESID 74 (N): H 8.309 8.309 8.141 0.168 RESID 75 (L): N 118.967 118.967 120.759 -1.792 RESID 75 (L): HA 4.125 4.125 4.255 -0.130 RESID 75 (L): C 180.251 180.251 179.000 1.251 RESID 75 (L): CA 58.827 58.827 58.170 0.657 RESID 75 (L): CB 40.984 40.984 40.782 0.202 RESID 75 (L): H 8.635 8.635 8.627 0.008 RESID 76 (W): N 118.544 118.544 120.010 -1.466 RESID 76 (W): HA 4.579 4.579 4.319 0.260 RESID 76 (W): C 180.900 180.900 179.156 1.744 RESID 76 (W): CA 61.416 61.416 60.745 0.672 RESID 76 (W): CB 29.098 29.098 29.397 -0.299 RESID 76 (W): H 8.006 8.006 7.468 0.538 RESID 77 (I): N 121.982 121.982 120.637 1.345 RESID 77 (I): HA 3.831 3.831 3.838 -0.007 RESID 77 (I): C 181.254 181.254 179.061 2.193 RESID 77 (I): CA 66.041 66.041 65.497 0.544 RESID 77 (I): CB 37.350 37.350 38.201 -0.851 RESID 77 (I): H 8.893 8.893 8.905 -0.012 RESID 78 (F): N 123.458 123.458 121.999 1.459 RESID 78 (F): HA 4.044 4.044 4.221 -0.177 RESID 78 (F): C 177.618 177.618 177.487 0.131 RESID 78 (F): CA 63.080 63.080 62.023 1.057 RESID 78 (F): CB 38.710 38.710 38.828 -0.118 RESID 78 (F): H 8.753 8.753 8.595 0.158 RESID 79 (V): N 117.726 117.726 119.127 -1.401 RESID 79 (V): HA 3.479 3.479 3.538 -0.059 RESID 79 (V): C 178.876 178.876 177.624 1.252 RESID 79 (V): CA 66.813 66.813 66.645 0.168 RESID 79 (V): CB 31.572 31.572 31.593 -0.021 RESID 79 (V): H 8.232 8.232 8.316 -0.084 RESID 80 (S): N 114.568 114.568 113.644 0.924 RESID 80 (S): HA 4.339 4.339 4.438 -0.099 RESID 80 (S): C 176.261 176.261 175.184 1.077 RESID 80 (S): CA 61.337 61.337 60.027 1.310 RESID 80 (S): CB 62.712 62.712 62.347 0.365 RESID 80 (S): H 8.353 8.353 8.229 0.124 RESID 81 (K): N 121.180 121.180 121.186 -0.006 RESID 81 (K): HA 4.198 4.198 4.476 -0.278 RESID 81 (K): C 178.305 178.305 177.548 0.757 RESID 81 (K): CA 57.104 57.104 57.146 -0.042 RESID 81 (K): CB 30.659 30.659 32.850 -2.191 RESID 81 (K): H 7.481 7.481 7.461 0.020 RESID 82 (F): N 117.950 117.950 118.623 -0.673 RESID 82 (F): HA 4.397 4.397 4.298 0.099 RESID 82 (F): C 174.787 174.787 177.045 -2.258 RESID 82 (F): CA 58.398 58.398 60.815 -2.417 RESID 82 (F): CB 38.937 38.937 39.080 -0.143 RESID 82 (F): H 8.256 8.256 7.836 0.420 RESID 83 (T): N 109.995 109.995 112.193 -2.198 RESID 83 (T): HA 4.988 4.988 4.458 0.530 RESID 83 (T): C 174.138 174.138 174.595 -0.457 RESID 83 (T): CA 59.609 59.609 61.687 -2.078 RESID 83 (T): CB 71.080 71.080 70.427 0.654 RESID 83 (T): H 7.665 7.665 8.002 -0.337 RESID 84 (E): N 119.416 119.416 121.397 -1.981 RESID 84 (E): HA 4.395 4.395 4.287 0.108 RESID 84 (E): C 177.912 177.912 176.641 1.271 RESID 84 (E): CA 56.496 56.496 57.031 -0.534 RESID 84 (E): CB 29.522 29.522 29.966 -0.444 RESID 84 (E): H 8.409 8.409 8.785 -0.376 RESID 85 (F): N 120.265 120.265 120.715 -0.450 RESID 85 (F): HA 4.891 4.891 4.417 0.474 RESID 85 (F): C 175.809 175.809 175.401 0.408 RESID 85 (F): CA 56.109 56.109 58.332 -2.223 RESID 85 (F): CB 41.188 41.188 39.510 1.678 RESID 85 (F): H 8.210 8.210 7.505 0.705 RESID 86 (D): N 118.128 118.128 122.716 -4.588 RESID 86 (D): HA 4.736 4.736 4.513 0.223 RESID 86 (D): C 176.986 176.986 177.454 -0.468 RESID 86 (D): CA 53.183 53.183 54.502 -1.319 RESID 86 (D): CB 42.533 42.533 43.147 -0.614 RESID 86 (D): H 8.119 8.119 8.543 -0.424 RESID 87 (A): N 121.912 121.912 128.298 -6.386 RESID 87 (A): HA 3.989 3.989 4.102 -0.113 RESID 87 (A): C 180.378 180.378 179.622 0.756 RESID 87 (A): CA 56.075 56.075 55.235 0.840 RESID 87 (A): CB 20.207 20.207 18.990 1.217 RESID 87 (A): H 8.757 8.757 8.944 -0.187 RESID 88 (R): N 117.072 117.072 117.659 -0.587 RESID 88 (R): HA 3.956 3.956 3.986 -0.030 RESID 88 (R): C 179.975 179.975 178.689 1.286 RESID 88 (R): CA 59.252 59.252 59.359 -0.107 RESID 88 (R): CB 29.613 29.613 30.102 -0.489 RESID 88 (R): H 8.147 8.147 8.418 -0.271 RESID 89 (K): N 121.809 121.809 120.850 0.959 RESID 89 (K): HA 3.909 3.909 3.997 -0.088 RESID 89 (K): C 179.505 179.505 178.933 0.572 RESID 89 (K): CA 58.986 58.986 59.148 -0.162 RESID 89 (K): CB 32.334 32.334 31.869 0.465 RESID 89 (K): H 8.022 8.022 7.664 0.358 RESID 90 (L): N 118.429 118.429 120.644 -2.215 RESID 90 (L): HA 3.744 3.744 3.769 -0.025 RESID 90 (L): C 178.069 178.069 177.524 0.545 RESID 90 (L): CA 58.043 58.043 58.366 -0.323 RESID 90 (L): CB 42.462 42.462 41.930 0.532 RESID 90 (L): H 8.139 8.139 8.666 -0.527 RESID 91 (H): N 117.214 117.214 117.697 -0.483 RESID 91 (H): HA 3.979 3.979 3.060 0.919 RESID 91 (H): C 178.069 178.069 176.976 1.093 RESID 91 (H): CA 58.178 58.178 59.418 -1.240 RESID 91 (H): CB 29.428 29.428 29.099 0.329 RESID 91 (H): H 7.379 7.379 7.650 -0.271 RESID 92 (K): N 118.466 118.466 119.080 -0.614 RESID 92 (K): HA 3.635 3.635 3.781 -0.146 RESID 92 (K): C 180.310 180.310 178.570 1.740 RESID 92 (K): CA 59.924 59.924 59.425 0.499 RESID 92 (K): CB 32.365 32.365 31.919 0.446 RESID 92 (K): H 7.599 7.599 7.839 -0.240 RESID 93 (L): N 120.752 120.752 122.387 -1.635 RESID 93 (L): HA 3.983 3.983 3.823 0.160 RESID 93 (L): C 181.269 181.269 178.180 3.089 RESID 93 (L): CA 58.000 58.000 58.016 -0.016 RESID 93 (L): CB 42.339 42.339 41.331 1.008 RESID 93 (L): H 8.351 8.351 8.117 0.234 RESID 94 (Y): N 122.311 122.311 120.082 2.229 RESID 94 (Y): HA 4.136 4.136 3.962 0.174 RESID 94 (Y): C 176.789 176.789 177.374 -0.585 RESID 94 (Y): CA 61.300 61.300 61.940 -0.640 RESID 94 (Y): CB 38.578 38.578 38.267 0.311 RESID 94 (Y): H 8.290 8.290 8.653 -0.363 RESID 95 (K): N 117.851 117.851 118.545 -0.694 RESID 95 (K): HA 3.426 3.426 3.506 -0.080 RESID 95 (K): C 180.684 180.684 179.023 1.661 RESID 95 (K): CA 59.379 59.379 59.631 -0.252 RESID 95 (K): CB 31.248 31.248 32.138 -0.890 RESID 95 (K): H 8.180 8.180 8.011 0.169 RESID 96 (H): N 117.611 117.611 118.044 -0.433 RESID 96 (H): HA 4.213 4.213 4.232 -0.019 RESID 96 (H): C 178.266 178.266 177.205 1.061 RESID 96 (H): CA 59.274 59.274 58.869 0.405 RESID 96 (H): CB 30.203 30.203 30.128 0.075 RESID 96 (H): H 8.049 8.049 8.312 -0.263 RESID 97 (A): N 122.617 122.617 121.641 0.976 RESID 97 (A): HA 4.091 4.091 4.032 0.059 RESID 97 (A): C 181.352 181.352 179.626 1.726 RESID 97 (A): CA 54.645 54.645 54.866 -0.221 RESID 97 (A): CB 17.769 17.769 18.327 -0.558 RESID 97 (A): H 8.104 8.104 8.485 -0.381 RESID 98 (I): N 111.626 111.626 118.764 -7.138 RESID 98 (I): HA 4.109 4.109 3.884 0.225 RESID 98 (I): C 178.561 178.561 176.763 1.798 RESID 98 (I): CA 62.730 62.730 61.931 0.799 RESID 98 (I): CB 37.646 37.646 38.489 -0.843 RESID 98 (I): H 7.636 7.636 7.882 -0.246 RESID 99 (K): N 124.158 124.158 120.522 3.636 RESID 99 (K): HA 4.045 4.045 3.938 0.107 RESID 99 (K): C 179.111 179.111 178.368 0.743 RESID 99 (K): CA 59.070 59.070 58.855 0.215 RESID 99 (K): CB 32.172 32.172 32.135 0.037 RESID 99 (K): H 7.359 7.359 7.753 -0.394 RESID 100 (K): N 118.333 118.333 117.939 0.394 RESID 100 (K): HA 4.143 4.143 4.037 0.106 RESID 100 (K): C 179.111 179.111 178.372 0.739 RESID 100 (K): CA 57.212 57.212 58.029 -0.817 RESID 100 (K): CB 31.742 31.742 31.988 -0.246 RESID 100 (K): H 7.937 7.937 8.332 -0.395 RESID 101 (R): N 121.125 121.125 120.165 0.960 RESID 101 (R): HA 4.129 4.129 4.144 -0.015 RESID 101 (R): C 178.541 178.541 177.736 0.805 RESID 101 (R): CA 58.166 58.166 57.437 0.729 RESID 101 (R): CB 30.591 30.591 29.749 0.842 RESID 101 (R): H 7.895 7.895 7.897 -0.002 RESID 102 (Q): N 119.756 119.756 115.620 4.136 RESID 102 (Q): HA 4.207 4.207 3.954 0.253 RESID 102 (Q): C 178.129 178.129 175.605 2.524 RESID 102 (Q): CA 56.912 56.912 57.710 -0.798 RESID 102 (Q): CB 28.921 28.921 27.693 1.228 RESID 102 (Q): H 8.167 8.167 8.374 -0.207 RESID 103 (E): N 120.553 120.553 114.870 5.683 RESID 103 (E): HA 4.200 4.200 4.435 -0.235 RESID 103 (E): C 178.286 178.286 175.813 2.473 RESID 103 (E): CA 57.505 57.505 55.377 2.128 RESID 103 (E): CB 29.924 29.924 30.269 -0.345 RESID 103 (E): H 8.189 8.189 8.310 -0.121 RESID 104 (S): N 115.381 115.381 118.147 -2.766 RESID 104 (S): HA 4.431 4.431 4.330 0.101 RESID 104 (S): C 175.750 175.750 174.388 1.362 RESID 104 (S): CA 59.154 59.154 59.744 -0.590 RESID 104 (S): CB 63.456 63.456 62.765 0.691 RESID 104 (S): H 8.099 8.099 8.157 -0.058 RESID 105 (Q): N 121.635 121.635 123.677 -2.042 RESID 105 (Q): HA 4.335 4.335 4.510 -0.175 RESID 105 (Q): C 177.008 177.008 175.245 1.763 RESID 105 (Q): CA 56.053 56.053 55.435 0.618 RESID 105 (Q): CB 29.128 29.128 29.497 -0.369 RESID 105 (Q): H 8.170 8.170 8.229 -0.059 RESID 106 (Q): N 120.850 120.850 119.748 1.102 RESID 106 (Q): HA 4.331 4.331 3.837 0.494 RESID 106 (Q): C 176.713 176.713 175.106 1.607 RESID 106 (Q): CA 55.951 55.951 56.499 -0.548 RESID 106 (Q): CB 29.254 29.254 28.265 0.989 RESID 106 (Q): H 8.281 8.281 8.796 -0.515 RESID 107 (N): N 120.271 120.271 118.538 1.733 RESID 107 (N): HA 4.790 4.790 4.320 0.470 RESID 107 (N): C 175.337 175.337 174.044 1.293 RESID 107 (N): CA 53.353 53.353 53.584 -0.230 RESID 107 (N): CB 39.094 39.094 37.969 1.125 RESID 107 (N): H 8.434 8.434 8.445 -0.011 N HA C CA CB H RESID 3 (L): -1.368 -0.115 1.337 -0.099 -0.451 0.047 RESID 4 (G): 2.152 ----- 0.934 -0.066 ----- 0.130 RESID 5 (S): -2.261 -0.134 0.314 -0.678 0.219 -0.506 RESID 6 (L): 1.575 0.504 2.161 -1.376 2.064 0.639 RESID 7 (D): 1.223 -0.063 -1.156 -0.931 -0.758 0.009 RESID 8 (Q): -2.420 0.246 2.038 0.098 0.119 -0.118 RESID 9 (K): 0.688 -0.039 1.427 -0.516 0.241 -0.213 RESID 10 (T): 1.532 -0.283 1.266 0.798 -0.858 0.555 RESID 11 (F): 0.513 -0.143 0.993 0.720 0.323 0.368 RESID 12 (S): -1.711 0.017 1.123 0.266 0.086 0.101 RESID 13 (I): 1.126 0.203 2.198 -0.230 0.345 -0.415 RESID 14 (C): -0.443 0.015 0.155 0.355 0.831 0.189 RESID 15 (K): 0.508 -0.791 2.451 0.510 -0.146 0.539 RESID 16 (E): 1.556 -0.140 2.146 1.564 -0.693 0.003 RESID 17 (R): -1.899 0.121 0.883 0.025 -0.092 0.371 RESID 18 (M): -5.813 0.212 1.674 -1.213 -1.604 -0.317 RESID 19 (R): 2.495 -0.172 0.004 0.470 -0.162 -0.545 RESID 20 (P): ----- 0.163 ----- 0.688 0.650 ----- RESID 21 (V): -5.899 0.622 -0.519 -1.296 -0.154 -0.252 RESID 22 (K): 0.518 -0.046 0.899 0.778 0.131 0.190 RESID 23 (A): -0.967 0.163 2.405 -0.175 -0.070 -0.024 RESID 24 (A): 0.282 0.174 0.884 0.345 0.010 -0.552 RESID 25 (L): -2.456 -0.192 0.477 -0.015 -1.031 -0.498 RESID 26 (K): -2.088 -0.077 -0.141 -0.728 -0.198 -0.237 RESID 27 (Q): -1.489 0.094 1.510 -1.560 1.208 -0.940 RESID 28 (L): 3.968 -0.392 0.632 3.530 0.423 0.086 RESID 29 (D): -4.076 0.182 0.126 -2.775 0.700 0.115 RESID 30 (R): 1.960 -0.082 0.104 -0.268 -1.470 0.175 RESID 31 (P): ----- -0.191 ----- -0.010 -0.318 ----- RESID 32 (E): 2.979 -0.078 0.610 0.471 0.563 -0.141 RESID 33 (K): 4.649 0.104 2.314 -0.001 1.437 0.550 RESID 34 (G): 3.392 ----- 1.183 -0.041 ----- 0.179 RESID 35 (L): 1.876 -0.146 2.428 1.002 -1.098 0.031 RESID 36 (S): 2.557 -0.063 0.282 -0.093 0.680 0.608 RESID 37 (E): -1.132 0.024 1.216 0.613 -0.245 0.048 RESID 38 (R): 0.131 -0.025 2.066 0.927 -0.148 -0.006 RESID 39 (E): 0.620 -0.169 1.715 0.397 1.207 0.201 RESID 40 (Q): 1.738 0.001 1.363 0.349 0.023 0.608 RESID 41 (L): 2.546 0.039 1.403 0.602 0.539 -0.076 RESID 42 (E): -0.710 0.127 1.129 -0.513 -0.751 0.209 RESID 43 (H): 0.617 0.134 1.390 -0.460 -0.445 -0.392 RESID 44 (T): 1.201 -0.148 2.421 -0.166 0.570 0.141 RESID 45 (R): 0.154 -0.261 -0.076 0.958 0.949 0.524 RESID 46 (Q): -2.691 -0.076 2.535 1.022 -0.334 0.145 RESID 47 (C): -0.819 0.090 0.172 -0.223 -0.039 -0.424 RESID 48 (L): -2.026 -0.006 0.935 -0.168 0.469 0.194 RESID 49 (I): 3.028 -0.201 0.239 1.254 0.820 0.120 RESID 50 (K): -1.490 -0.000 2.342 0.627 0.441 -0.469 RESID 51 (I): -1.429 -0.125 0.677 -0.239 1.138 -0.593 RESID 52 (G): 1.687 ----- 2.513 0.361 ----- 1.044 RESID 53 (D): 1.119 0.016 1.870 0.677 -1.553 0.944 RESID 54 (H): 2.150 0.196 1.006 0.308 1.748 -0.289 RESID 55 (I): 1.893 -0.313 0.833 2.268 -0.272 -0.246 RESID 56 (T): -1.934 -0.055 3.284 0.159 0.192 0.165 RESID 57 (E): 2.314 -0.169 2.710 0.342 -0.475 -1.009 RESID 58 (C): 1.478 -0.208 1.633 2.346 -1.685 0.718 RESID 59 (L): -4.275 0.356 -0.158 -2.252 -0.567 -0.964 RESID 60 (K): 0.385 0.159 -1.344 0.102 1.188 -1.212 RESID 61 (E): -3.521 -0.073 -1.713 -1.577 0.613 -0.219 RESID 62 (Y): 1.930 0.342 -1.213 -2.025 1.674 -0.146 RESID 63 (T): -4.033 0.554 1.654 -2.007 1.801 0.457 RESID 64 (N): 3.998 0.090 1.356 0.359 0.281 0.266 RESID 65 (P): ----- -0.149 ----- 0.068 0.438 ----- RESID 66 (E): -0.210 0.022 1.200 -0.445 0.324 -0.651 RESID 67 (Q): 1.504 0.097 0.263 -0.166 0.566 0.059 RESID 68 (I): 1.668 -0.457 -0.011 1.842 1.552 -0.507 RESID 69 (K): -2.928 -0.012 1.118 0.227 0.455 -0.530 RESID 70 (Q): -0.469 -0.213 0.926 -0.204 0.324 -0.195 RESID 71 (W): -1.478 -0.173 0.257 1.343 -0.972 -0.328 RESID 72 (R): 3.630 -0.072 0.352 1.079 0.427 0.679 RESID 73 (K): -2.044 0.028 0.290 -0.203 -0.493 -0.404 RESID 74 (N): -2.859 -0.261 0.190 -0.260 -0.086 0.168 RESID 75 (L): -1.792 -0.130 1.251 0.657 0.202 0.008 RESID 76 (W): -1.466 0.260 1.744 0.672 -0.299 0.538 RESID 77 (I): 1.345 -0.007 2.193 0.544 -0.851 -0.012 RESID 78 (F): 1.459 -0.177 0.131 1.057 -0.118 0.158 RESID 79 (V): -1.401 -0.059 1.252 0.168 -0.021 -0.084 RESID 80 (S): 0.924 -0.099 1.077 1.310 0.365 0.124 RESID 81 (K): -0.006 -0.278 0.757 -0.042 -2.191 0.020 RESID 82 (F): -0.673 0.099 -2.258 -2.417 -0.143 0.420 RESID 83 (T): -2.198 0.530 -0.457 -2.078 0.654 -0.337 RESID 84 (E): -1.981 0.108 1.271 -0.534 -0.444 -0.376 RESID 85 (F): -0.450 0.474 0.408 -2.223 1.678 0.705 RESID 86 (D): -4.588 0.223 -0.468 -1.319 -0.614 -0.424 RESID 87 (A): -6.386 -0.113 0.756 0.840 1.217 -0.187 RESID 88 (R): -0.587 -0.030 1.286 -0.107 -0.489 -0.271 RESID 89 (K): 0.959 -0.088 0.572 -0.162 0.465 0.358 RESID 90 (L): -2.215 -0.025 0.545 -0.323 0.532 -0.527 RESID 91 (H): -0.483 0.919 1.093 -1.240 0.329 -0.271 RESID 92 (K): -0.614 -0.146 1.740 0.499 0.446 -0.240 RESID 93 (L): -1.635 0.160 3.089 -0.016 1.008 0.234 RESID 94 (Y): 2.229 0.174 -0.585 -0.640 0.311 -0.363 RESID 95 (K): -0.694 -0.080 1.661 -0.252 -0.890 0.169 RESID 96 (H): -0.433 -0.019 1.061 0.405 0.075 -0.263 RESID 97 (A): 0.976 0.059 1.726 -0.221 -0.558 -0.381 RESID 98 (I): -7.138 0.225 1.798 0.799 -0.843 -0.246 RESID 99 (K): 3.636 0.107 0.743 0.215 0.037 -0.394 RESID 100 (K): 0.394 0.106 0.739 -0.817 -0.246 -0.395 RESID 101 (R): 0.960 -0.015 0.805 0.729 0.842 -0.002 RESID 102 (Q): 4.136 0.253 2.524 -0.798 1.228 -0.207 RESID 103 (E): 5.683 -0.235 2.473 2.128 -0.345 -0.121 RESID 104 (S): -2.766 0.101 1.362 -0.590 0.691 -0.058 RESID 105 (Q): -2.042 -0.175 1.763 0.618 -0.369 -0.059 RESID 106 (Q): 1.102 0.494 1.607 -0.548 0.989 -0.515 RESID 107 (N): 1.733 0.470 1.293 -0.230 1.125 -0.011 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 102 Average Difference: 0.114 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 109 Average Difference: -0.014 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 103 Average Difference: -1.025 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 106 Average Difference: -0.033 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 103 Average Difference: -0.134 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 102 Average Difference: 0.048 +/- 0.417 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.557 -0.112 RESID 2 (P): C 178.089 178.089 176.938 1.151 RESID 2 (P): CA 63.306 63.306 62.478 0.828 RESID 2 (P): CB 32.468 32.468 32.517 -0.049 RESID 3 (L): N 122.239 122.239 119.695 2.544 RESID 3 (L): HA 4.297 4.297 4.043 0.254 RESID 3 (L): C 178.876 178.876 176.349 2.527 RESID 3 (L): CA 55.529 55.529 55.206 0.323 RESID 3 (L): CB 42.150 42.150 40.896 1.254 RESID 3 (L): H 8.522 8.522 8.534 -0.012 RESID 4 (G): N 109.572 109.572 105.792 3.780 RESID 4 (G): C 174.630 174.630 172.559 2.071 RESID 4 (G): CA 45.333 45.333 44.482 0.851 RESID 4 (G): H 8.349 8.349 8.032 0.317 RESID 5 (S): N 115.481 115.481 114.503 0.978 RESID 5 (S): HA 4.513 4.513 4.649 -0.136 RESID 5 (S): C 174.667 174.667 173.402 1.265 RESID 5 (S): CA 57.801 57.801 57.079 0.722 RESID 5 (S): CB 64.536 64.536 65.668 -1.132 RESID 5 (S): H 8.119 8.119 8.149 -0.030 RESID 6 (L): N 121.895 121.895 123.831 -1.936 RESID 6 (L): HA 4.654 4.654 4.240 0.414 RESID 6 (L): C 177.932 177.932 176.531 1.401 RESID 6 (L): CA 53.922 53.922 54.848 -0.926 RESID 6 (L): CB 44.606 44.606 41.637 2.969 RESID 6 (L): H 8.319 8.319 8.381 -0.062 RESID 7 (D): N 121.978 121.978 123.567 -1.589 RESID 7 (D): HA 4.606 4.606 4.517 0.089 RESID 7 (D): C 176.477 176.477 177.660 -1.183 RESID 7 (D): CA 53.218 53.218 54.766 -1.548 RESID 7 (D): CB 40.958 40.958 42.822 -1.865 RESID 7 (D): H 8.318 8.318 8.175 0.143 RESID 8 (Q): N 119.885 119.885 121.518 -1.633 RESID 8 (Q): HA 4.086 4.086 4.012 0.074 RESID 8 (Q): C 179.710 179.710 178.130 1.580 RESID 8 (Q): CA 59.825 59.825 59.585 0.240 RESID 8 (Q): CB 28.484 28.484 28.947 -0.463 RESID 8 (Q): H 8.746 8.746 8.855 -0.109 RESID 9 (K): N 120.863 120.863 120.145 0.718 RESID 9 (K): HA 4.197 4.197 4.072 0.125 RESID 9 (K): C 180.333 180.333 178.625 1.708 RESID 9 (K): CA 59.374 59.374 60.371 -0.997 RESID 9 (K): CB 31.957 31.957 32.066 -0.109 RESID 9 (K): H 8.454 8.454 8.669 -0.215 RESID 10 (T): N 118.654 118.654 116.664 1.990 RESID 10 (T): HA 3.985 3.985 4.282 -0.297 RESID 10 (T): C 177.904 177.904 176.871 1.033 RESID 10 (T): CA 67.618 67.618 66.907 0.710 RESID 10 (T): CB 67.523 67.523 68.434 -0.911 RESID 10 (T): H 8.531 8.531 7.982 0.549 RESID 11 (F): N 123.876 123.876 122.886 0.990 RESID 11 (F): HA 3.994 3.994 4.492 -0.498 RESID 11 (F): C 177.676 177.676 177.683 -0.007 RESID 11 (F): CA 63.219 63.219 60.040 3.179 RESID 11 (F): CB 39.346 39.346 38.778 0.568 RESID 11 (F): H 9.296 9.296 9.035 0.261 RESID 12 (S): N 114.219 114.219 115.995 -1.776 RESID 12 (S): HA 4.151 4.151 4.132 0.019 RESID 12 (S): C 177.922 177.922 177.026 0.896 RESID 12 (S): CA 62.899 62.899 61.764 1.135 RESID 12 (S): CB 63.194 63.194 63.041 0.153 RESID 12 (S): H 8.306 8.306 7.787 0.519 RESID 13 (I): N 123.613 123.613 122.343 1.270 RESID 13 (I): HA 3.837 3.837 3.643 0.194 RESID 13 (I): C 179.563 179.563 177.629 1.934 RESID 13 (I): CA 65.100 65.100 65.545 -0.445 RESID 13 (I): CB 38.310 38.310 38.036 0.274 RESID 13 (I): H 7.897 7.897 8.599 -0.702 RESID 14 (C): N 118.125 118.125 118.177 -0.052 RESID 14 (C): HA 3.551 3.551 3.857 -0.306 RESID 14 (C): C 176.010 176.010 176.628 -0.618 RESID 14 (C): CA 64.572 64.572 60.949 3.623 RESID 14 (C): CB 26.721 26.721 25.475 1.246 RESID 14 (C): H 8.329 8.329 8.334 -0.005 RESID 15 (K): N 118.532 118.532 119.615 -1.083 RESID 15 (K): HA 3.149 3.149 3.915 -0.766 RESID 15 (K): C 179.846 179.846 178.427 1.419 RESID 15 (K): CA 59.732 59.732 59.330 0.403 RESID 15 (K): CB 32.092 32.092 31.859 0.233 RESID 15 (K): H 8.025 8.025 7.596 0.429 RESID 16 (E): N 118.138 118.138 117.485 0.653 RESID 16 (E): HA 4.027 4.027 4.140 -0.113 RESID 16 (E): C 180.959 180.959 178.248 2.711 RESID 16 (E): CA 59.142 59.142 58.175 0.967 RESID 16 (E): CB 29.113 29.113 29.745 -0.632 RESID 16 (E): H 7.403 7.403 7.565 -0.162 RESID 17 (R): N 117.969 117.969 117.515 0.454 RESID 17 (R): HA 4.063 4.063 4.154 -0.091 RESID 17 (R): C 179.544 179.544 177.791 1.753 RESID 17 (R): CA 58.155 58.155 56.942 1.213 RESID 17 (R): CB 29.967 29.967 30.544 -0.577 RESID 17 (R): H 8.325 8.325 8.025 0.300 RESID 18 (M): N 113.332 113.332 120.039 -6.707 RESID 18 (M): HA 4.561 4.561 4.274 0.287 RESID 18 (M): C 176.890 176.890 175.077 1.813 RESID 18 (M): CA 53.377 53.377 54.907 -1.530 RESID 18 (M): CB 29.724 29.724 30.706 -0.982 RESID 18 (M): H 7.718 7.718 8.264 -0.546 RESID 19 (R): N 123.288 123.288 122.632 0.656 RESID 19 (R): HA 4.151 4.151 4.631 -0.480 RESID 19 (R): C 176.556 176.556 176.147 0.409 RESID 19 (R): CA 61.133 61.133 58.872 2.261 RESID 19 (R): CB 28.258 28.258 28.734 -0.476 RESID 19 (R): H 7.152 7.152 7.913 -0.761 RESID 20 (P): HA 4.343 4.343 4.324 0.019 RESID 20 (P): CA 65.997 65.997 64.980 1.017 RESID 20 (P): CB 31.840 31.840 31.339 0.501 RESID 21 (V): N 105.802 105.802 112.667 -6.865 RESID 21 (V): HA 4.821 4.821 4.279 0.542 RESID 21 (V): C 176.261 176.261 176.612 -0.351 RESID 21 (V): CA 59.103 59.103 60.957 -1.854 RESID 21 (V): CB 30.856 30.856 30.653 0.203 RESID 21 (V): H 7.352 7.352 7.705 -0.353 RESID 22 (K): N 122.802 122.802 122.615 0.187 RESID 22 (K): HA 3.764 3.764 3.863 -0.099 RESID 22 (K): C 178.758 178.758 178.244 0.514 RESID 22 (K): CA 60.332 60.332 59.765 0.567 RESID 22 (K): CB 32.214 32.214 32.008 0.206 RESID 22 (K): H 7.640 7.640 7.408 0.232 RESID 23 (A): N 120.067 120.067 120.734 -0.667 RESID 23 (A): HA 4.075 4.075 4.095 -0.020 RESID 23 (A): C 180.998 180.998 179.336 1.662 RESID 23 (A): CA 55.159 55.159 54.900 0.259 RESID 23 (A): CB 17.914 17.914 17.870 0.044 RESID 23 (A): H 8.571 8.571 8.412 0.159 RESID 24 (A): N 121.068 121.068 121.069 -0.001 RESID 24 (A): HA 4.162 4.162 4.048 0.114 RESID 24 (A): C 180.271 180.271 179.044 1.227 RESID 24 (A): CA 54.756 54.756 54.636 0.120 RESID 24 (A): CB 18.193 18.193 18.472 -0.279 RESID 24 (A): H 7.320 7.320 8.056 -0.736 RESID 25 (L): N 117.214 117.214 117.964 -0.750 RESID 25 (L): HA 3.711 3.711 4.111 -0.400 RESID 25 (L): C 179.524 179.524 178.961 0.563 RESID 25 (L): CA 57.951 57.951 57.786 0.165 RESID 25 (L): CB 40.630 40.630 41.533 -0.903 RESID 25 (L): H 7.698 7.698 8.112 -0.414 RESID 26 (K): N 116.336 116.336 120.215 -3.879 RESID 26 (K): HA 4.163 4.163 4.014 0.149 RESID 26 (K): C 179.308 179.308 178.769 0.539 RESID 26 (K): CA 58.414 58.414 59.594 -1.180 RESID 26 (K): CB 32.166 32.166 32.148 0.018 RESID 26 (K): H 7.675 7.675 8.040 -0.365 RESID 27 (Q): N 116.118 116.118 116.183 -0.065 RESID 27 (Q): HA 4.275 4.275 4.266 0.009 RESID 27 (Q): C 178.679 178.679 177.374 1.305 RESID 27 (Q): CA 56.807 56.807 57.894 -1.087 RESID 27 (Q): CB 30.020 30.020 28.556 1.464 RESID 27 (Q): H 7.520 7.520 7.911 -0.391 RESID 28 (L): N 121.335 121.335 117.564 3.771 RESID 28 (L): HA 4.153 4.153 4.293 -0.140 RESID 28 (L): C 178.168 178.168 177.715 0.453 RESID 28 (L): CA 58.042 58.042 56.522 1.520 RESID 28 (L): CB 41.911 41.911 42.380 -0.469 RESID 28 (L): H 7.506 7.506 7.864 -0.358 RESID 29 (D): N 117.486 117.486 119.391 -1.905 RESID 29 (D): HA 4.914 4.914 4.605 0.309 RESID 29 (D): C 176.772 176.772 176.271 0.501 RESID 29 (D): CA 54.126 54.126 56.249 -2.123 RESID 29 (D): CB 42.715 42.715 42.744 -0.029 RESID 29 (D): H 8.120 8.120 7.938 0.182 RESID 30 (R): N 119.107 119.107 119.715 -0.608 RESID 30 (R): HA 4.761 4.761 4.764 -0.003 RESID 30 (R): C 173.824 173.824 174.449 -0.625 RESID 30 (R): CA 53.231 53.231 52.727 0.504 RESID 30 (R): CB 31.311 31.311 30.693 0.618 RESID 30 (R): H 7.701 7.701 8.234 -0.533 RESID 31 (P): HA 4.266 4.266 4.420 -0.154 RESID 31 (P): CA 62.945 62.945 62.351 0.594 RESID 31 (P): CB 32.014 32.014 32.426 -0.412 RESID 32 (E): N 122.391 122.391 121.749 0.642 RESID 32 (E): HA 4.188 4.188 4.082 0.106 RESID 32 (E): C 177.401 177.401 176.233 1.168 RESID 32 (E): CA 56.389 56.389 57.475 -1.086 RESID 32 (E): CB 30.188 30.188 30.327 -0.139 RESID 32 (E): H 8.454 8.454 8.070 0.384 RESID 33 (K): N 123.127 123.127 126.573 -3.446 RESID 33 (K): HA 4.176 4.176 4.510 -0.334 RESID 33 (K): C 178.482 178.482 175.826 2.656 RESID 33 (K): CA 57.127 57.127 56.428 0.699 RESID 33 (K): CB 32.640 32.640 31.933 0.707 RESID 33 (K): H 8.338 8.338 8.544 -0.206 RESID 34 (G): N 109.507 109.507 107.336 2.171 RESID 34 (G): C 175.475 175.475 173.699 1.776 RESID 34 (G): CA 45.318 45.318 45.523 -0.205 RESID 34 (G): H 8.643 8.643 8.486 0.157 RESID 35 (L): N 120.392 120.392 120.335 0.057 RESID 35 (L): HA 4.515 4.515 4.848 -0.333 RESID 35 (L): C 178.797 178.797 176.931 1.866 RESID 35 (L): CA 54.449 54.449 53.425 1.024 RESID 35 (L): CB 43.116 43.116 43.733 -0.617 RESID 35 (L): H 7.480 7.480 7.583 -0.103 RESID 36 (S): N 118.629 118.629 115.232 3.397 RESID 36 (S): HA 4.471 4.471 4.504 -0.033 RESID 36 (S): C 175.632 175.632 175.584 0.048 RESID 36 (S): CA 57.814 57.814 57.976 -0.162 RESID 36 (S): CB 64.678 64.678 64.284 0.394 RESID 36 (S): H 8.838 8.838 8.227 0.611 RESID 37 (E): N 122.722 122.722 120.932 1.790 RESID 37 (E): HA 4.014 4.014 4.087 -0.073 RESID 37 (E): C 179.976 179.976 178.495 1.481 RESID 37 (E): CA 60.578 60.578 59.481 1.097 RESID 37 (E): CB 29.349 29.349 29.666 -0.317 RESID 37 (E): H 9.018 9.018 8.926 0.092 RESID 38 (R): N 118.418 118.418 118.721 -0.303 RESID 38 (R): HA 4.113 4.113 4.181 -0.068 RESID 38 (R): C 180.212 180.212 178.517 1.695 RESID 38 (R): CA 59.448 59.448 58.953 0.495 RESID 38 (R): CB 29.807 29.807 30.325 -0.517 RESID 38 (R): H 8.509 8.509 8.253 0.256 RESID 39 (E): N 119.730 119.730 118.090 1.640 RESID 39 (E): HA 4.090 4.090 4.097 -0.007 RESID 39 (E): C 180.529 180.529 178.927 1.602 RESID 39 (E): CA 58.893 58.893 59.113 -0.220 RESID 39 (E): CB 30.557 30.557 28.817 1.740 RESID 39 (E): H 7.761 7.761 8.687 -0.926 RESID 40 (Q): N 121.665 121.665 119.009 2.656 RESID 40 (Q): HA 4.044 4.044 4.077 -0.033 RESID 40 (Q): C 179.760 179.760 178.215 1.545 RESID 40 (Q): CA 59.370 59.370 58.950 0.420 RESID 40 (Q): CB 28.488 28.488 28.174 0.314 RESID 40 (Q): H 8.871 8.871 7.683 1.188 RESID 41 (L): N 121.002 121.002 118.742 2.260 RESID 41 (L): HA 4.227 4.227 4.041 0.186 RESID 41 (L): C 180.841 180.841 179.165 1.676 RESID 41 (L): CA 58.290 58.290 58.837 -0.547 RESID 41 (L): CB 41.601 41.601 41.592 0.009 RESID 41 (L): H 8.140 8.140 8.142 -0.002 RESID 42 (E): N 119.818 119.818 118.845 0.973 RESID 42 (E): HA 4.234 4.234 3.978 0.256 RESID 42 (E): C 179.603 179.603 178.782 0.821 RESID 42 (E): CA 58.910 58.910 59.774 -0.864 RESID 42 (E): CB 28.967 28.967 29.282 -0.315 RESID 42 (E): H 7.894 7.894 7.967 -0.073 RESID 43 (H): N 119.964 119.964 118.610 1.354 RESID 43 (H): HA 4.421 4.421 4.351 0.070 RESID 43 (H): C 179.140 179.140 177.481 1.659 RESID 43 (H): CA 59.813 59.813 59.145 0.668 RESID 43 (H): CB 29.444 29.444 29.780 -0.336 RESID 43 (H): H 8.437 8.437 8.221 0.216 RESID 44 (T): N 117.768 117.768 115.861 1.907 RESID 44 (T): HA 3.884 3.884 4.228 -0.344 RESID 44 (T): C 179.008 179.008 176.557 2.451 RESID 44 (T): CA 67.603 67.603 66.830 0.773 RESID 44 (T): CB 68.981 68.981 68.685 0.296 RESID 44 (T): H 8.589 8.589 8.277 0.312 RESID 45 (R): N 121.750 121.750 121.915 -0.165 RESID 45 (R): HA 3.879 3.879 4.124 -0.245 RESID 45 (R): C 178.817 178.817 178.657 0.160 RESID 45 (R): CA 60.859 60.859 58.813 2.046 RESID 45 (R): CB 30.716 30.716 28.395 2.321 RESID 45 (R): H 8.255 8.255 8.017 0.238 RESID 46 (Q): N 116.576 116.576 119.541 -2.965 RESID 46 (Q): HA 4.024 4.024 4.116 -0.092 RESID 46 (Q): C 181.018 181.018 178.721 2.297 RESID 46 (Q): CA 59.575 59.575 59.028 0.547 RESID 46 (Q): CB 27.755 27.755 28.177 -0.422 RESID 46 (Q): H 8.328 8.328 8.271 0.057 RESID 47 (C): N 118.569 118.569 119.144 -0.575 RESID 47 (C): HA 4.083 4.083 4.140 -0.057 RESID 47 (C): C 177.244 177.244 176.842 0.402 RESID 47 (C): CA 64.104 64.104 64.089 0.015 RESID 47 (C): CB 27.063 27.063 27.317 -0.254 RESID 47 (C): H 8.029 8.029 8.185 -0.156 RESID 48 (L): N 119.873 119.873 121.996 -2.123 RESID 48 (L): HA 4.069 4.069 4.029 0.040 RESID 48 (L): C 179.839 179.839 178.729 1.110 RESID 48 (L): CA 58.313 58.313 58.430 -0.117 RESID 48 (L): CB 42.225 42.225 41.991 0.234 RESID 48 (L): H 8.539 8.539 8.501 0.038 RESID 49 (I): N 119.523 119.523 115.341 4.182 RESID 49 (I): HA 3.970 3.970 4.110 -0.140 RESID 49 (I): C 178.188 178.188 177.684 0.504 RESID 49 (I): CA 66.211 66.211 65.311 0.900 RESID 49 (I): CB 37.995 37.995 37.435 0.559 RESID 49 (I): H 8.516 8.516 8.744 -0.228 RESID 50 (K): N 118.622 118.622 120.474 -1.852 RESID 50 (K): HA 4.193 4.193 4.066 0.127 RESID 50 (K): C 181.391 181.391 179.130 2.261 RESID 50 (K): CA 59.547 59.547 59.639 -0.092 RESID 50 (K): CB 32.590 32.590 32.041 0.549 RESID 50 (K): H 7.522 7.522 7.538 -0.016 RESID 51 (I): N 119.288 119.288 119.945 -0.657 RESID 51 (I): HA 3.449 3.449 3.572 -0.123 RESID 51 (I): C 178.384 178.384 177.778 0.606 RESID 51 (I): CA 65.767 65.767 65.897 -0.130 RESID 51 (I): CB 38.980 38.980 37.787 1.193 RESID 51 (I): H 8.107 8.107 8.289 -0.182 RESID 52 (G): N 108.211 108.211 106.959 1.252 RESID 52 (G): C 178.168 178.168 175.171 2.997 RESID 52 (G): CA 47.064 47.064 46.460 0.604 RESID 52 (G): H 9.224 9.224 8.070 1.154 RESID 53 (D): N 124.013 124.013 122.800 1.213 RESID 53 (D): HA 4.534 4.534 4.350 0.184 RESID 53 (D): C 179.976 179.976 178.000 1.976 RESID 53 (D): CA 57.628 57.628 58.204 -0.576 RESID 53 (D): CB 39.282 39.282 40.784 -1.502 RESID 53 (D): H 9.091 9.091 8.288 0.803 RESID 54 (H): N 121.598 121.598 120.046 1.552 RESID 54 (H): HA 4.406 4.406 4.254 0.152 RESID 54 (H): C 178.982 178.982 177.740 1.242 RESID 54 (H): CA 60.460 60.460 59.729 0.731 RESID 54 (H): CB 31.567 31.567 29.989 1.578 RESID 54 (H): H 7.664 7.664 7.995 -0.331 RESID 55 (I): N 121.892 121.892 119.951 1.941 RESID 55 (I): HA 3.184 3.184 3.483 -0.299 RESID 55 (I): C 178.188 178.188 177.983 0.205 RESID 55 (I): CA 67.677 67.677 65.860 1.817 RESID 55 (I): CB 37.244 37.244 37.365 -0.121 RESID 55 (I): H 8.255 8.255 8.631 -0.376 RESID 56 (T): N 115.458 115.458 115.672 -0.214 RESID 56 (T): HA 3.759 3.759 3.907 -0.148 RESID 56 (T): C 180.195 180.195 177.092 3.103 RESID 56 (T): CA 67.551 67.551 67.012 0.539 RESID 56 (T): CB 68.756 68.756 68.490 0.266 RESID 56 (T): H 8.047 8.047 7.703 0.344 RESID 57 (E): N 121.544 121.544 121.400 0.144 RESID 57 (E): HA 3.954 3.954 3.976 -0.022 RESID 57 (E): C 180.979 180.979 178.930 2.049 RESID 57 (E): CA 59.379 59.379 59.190 0.189 RESID 57 (E): CB 28.740 28.740 29.344 -0.604 RESID 57 (E): H 7.591 7.591 8.534 -0.943 RESID 58 (C): N 118.970 118.970 117.583 1.387 RESID 58 (C): HA 3.940 3.940 3.877 0.063 RESID 58 (C): C 178.089 178.089 177.243 0.846 RESID 58 (C): CA 63.222 63.222 63.860 -0.638 RESID 58 (C): CB 26.562 26.562 26.871 -0.309 RESID 58 (C): H 8.206 8.206 8.090 0.116 RESID 59 (L): N 116.873 116.873 119.796 -2.923 RESID 59 (L): HA 4.251 4.251 4.228 0.023 RESID 59 (L): C 179.033 179.033 178.381 0.652 RESID 59 (L): CA 56.039 56.039 57.032 -0.993 RESID 59 (L): CB 41.037 41.037 41.819 -0.782 RESID 59 (L): H 7.726 7.726 7.974 -0.248 RESID 60 (K): N 117.911 117.911 117.717 0.194 RESID 60 (K): HA 4.131 4.131 4.067 0.064 RESID 60 (K): C 177.912 177.912 177.172 0.740 RESID 60 (K): CA 58.537 58.537 58.439 0.098 RESID 60 (K): CB 32.390 32.390 31.844 0.546 RESID 60 (K): H 7.298 7.298 7.815 -0.517 RESID 61 (E): N 115.507 115.507 117.763 -2.256 RESID 61 (E): HA 3.889 3.889 3.934 -0.045 RESID 61 (E): C 176.576 176.576 176.879 -0.303 RESID 61 (E): CA 57.051 57.051 57.842 -0.791 RESID 61 (E): CB 29.734 29.734 29.695 0.039 RESID 61 (E): H 7.084 7.084 7.339 -0.255 RESID 62 (Y): N 118.581 118.581 117.301 1.280 RESID 62 (Y): HA 4.706 4.706 4.578 0.128 RESID 62 (Y): C 175.935 175.935 175.944 -0.009 RESID 62 (Y): CA 57.147 57.147 57.819 -0.672 RESID 62 (Y): CB 40.385 40.385 39.003 1.382 RESID 62 (Y): H 7.387 7.387 7.318 0.069 RESID 63 (T): N 109.064 109.064 113.599 -4.535 RESID 63 (T): HA 4.507 4.507 4.347 0.160 RESID 63 (T): C 175.888 175.888 174.975 0.913 RESID 63 (T): CA 61.684 61.684 61.865 -0.181 RESID 63 (T): CB 70.092 70.092 69.287 0.805 RESID 63 (T): H 8.471 8.471 8.372 0.099 RESID 64 (N): N 123.204 123.204 120.933 2.271 RESID 64 (N): HA 5.171 5.171 4.884 0.287 RESID 64 (N): C 175.495 175.495 175.243 0.252 RESID 64 (N): CA 51.137 51.137 51.832 -0.695 RESID 64 (N): CB 39.680 39.680 38.130 1.550 RESID 64 (N): H 7.993 7.993 8.171 -0.178 RESID 65 (P): HA 4.270 4.270 4.260 0.010 RESID 65 (P): CA 65.692 65.692 65.515 0.177 RESID 65 (P): CB 32.399 32.399 32.048 0.351 RESID 66 (E): N 118.060 118.060 117.852 0.208 RESID 66 (E): HA 4.132 4.132 3.985 0.147 RESID 66 (E): C 180.409 180.409 178.883 1.526 RESID 66 (E): CA 59.374 59.374 59.748 -0.374 RESID 66 (E): CB 28.803 28.803 28.310 0.493 RESID 66 (E): H 8.297 8.297 9.018 -0.721 RESID 67 (Q): N 120.531 120.531 119.204 1.327 RESID 67 (Q): HA 4.167 4.167 4.047 0.120 RESID 67 (Q): C 179.072 179.072 178.633 0.439 RESID 67 (Q): CA 58.828 58.828 58.428 0.400 RESID 67 (Q): CB 29.243 29.243 29.059 0.184 RESID 67 (Q): H 7.738 7.738 7.494 0.244 RESID 68 (I): N 119.632 119.632 118.929 0.703 RESID 68 (I): HA 3.548 3.548 3.882 -0.334 RESID 68 (I): C 178.109 178.109 178.077 0.032 RESID 68 (I): CA 66.597 66.597 65.230 1.367 RESID 68 (I): CB 38.939 38.939 37.362 1.577 RESID 68 (I): H 7.956 7.956 8.154 -0.198 RESID 69 (K): N 117.236 117.236 119.725 -2.489 RESID 69 (K): HA 3.929 3.929 3.979 -0.050 RESID 69 (K): C 180.271 180.271 178.916 1.355 RESID 69 (K): CA 59.921 59.921 59.320 0.601 RESID 69 (K): CB 32.607 32.607 31.750 0.857 RESID 69 (K): H 7.665 7.665 8.049 -0.384 RESID 70 (Q): N 118.748 118.748 119.162 -0.414 RESID 70 (Q): HA 3.855 3.855 3.913 -0.058 RESID 70 (Q): C 179.131 179.131 178.402 0.729 RESID 70 (Q): CA 58.252 58.252 59.163 -0.911 RESID 70 (Q): CB 28.677 28.677 28.512 0.165 RESID 70 (Q): H 7.787 7.787 7.997 -0.210 RESID 71 (W): N 118.896 118.896 119.397 -0.501 RESID 71 (W): HA 4.043 4.043 4.388 -0.345 RESID 71 (W): C 178.679 178.679 178.755 -0.076 RESID 71 (W): CA 61.949 61.949 59.422 2.527 RESID 71 (W): CB 28.244 28.244 29.278 -1.034 RESID 71 (W): H 8.374 8.374 8.664 -0.290 RESID 72 (R): N 122.698 122.698 119.702 2.996 RESID 72 (R): HA 3.819 3.819 4.026 -0.207 RESID 72 (R): C 178.561 178.561 178.683 -0.122 RESID 72 (R): CA 61.032 61.032 59.454 1.578 RESID 72 (R): CB 30.269 30.269 29.706 0.563 RESID 72 (R): H 8.808 8.808 8.220 0.588 RESID 73 (K): N 116.946 116.946 118.650 -1.704 RESID 73 (K): HA 4.180 4.180 4.149 0.031 RESID 73 (K): C 179.622 179.622 178.830 0.792 RESID 73 (K): CA 59.535 59.535 59.423 0.112 RESID 73 (K): CB 31.715 31.715 31.971 -0.256 RESID 73 (K): H 7.380 7.380 7.815 -0.435 RESID 74 (N): N 116.434 116.434 119.553 -3.119 RESID 74 (N): HA 4.277 4.277 4.530 -0.253 RESID 74 (N): C 178.148 178.148 178.229 -0.081 RESID 74 (N): CA 55.863 55.863 55.807 0.056 RESID 74 (N): CB 38.034 38.034 38.072 -0.038 RESID 74 (N): H 8.309 8.309 8.127 0.182 RESID 75 (L): N 118.967 118.967 121.462 -2.495 RESID 75 (L): HA 4.125 4.125 4.269 -0.144 RESID 75 (L): C 180.251 180.251 178.635 1.616 RESID 75 (L): CA 58.827 58.827 59.090 -0.263 RESID 75 (L): CB 40.984 40.984 41.636 -0.652 RESID 75 (L): H 8.635 8.635 8.628 0.007 RESID 76 (W): N 118.544 118.544 119.639 -1.095 RESID 76 (W): HA 4.579 4.579 4.277 0.302 RESID 76 (W): C 180.900 180.900 179.144 1.756 RESID 76 (W): CA 61.416 61.416 60.372 1.044 RESID 76 (W): CB 29.098 29.098 29.531 -0.433 RESID 76 (W): H 8.006 8.006 7.439 0.567 RESID 77 (I): N 121.982 121.982 119.336 2.646 RESID 77 (I): HA 3.831 3.831 3.630 0.201 RESID 77 (I): C 181.254 181.254 177.868 3.386 RESID 77 (I): CA 66.041 66.041 65.417 0.624 RESID 77 (I): CB 37.350 37.350 38.035 -0.685 RESID 77 (I): H 8.893 8.893 8.703 0.190 RESID 78 (F): N 123.458 123.458 120.574 2.884 RESID 78 (F): HA 4.044 4.044 4.043 0.001 RESID 78 (F): C 177.618 177.618 177.824 -0.206 RESID 78 (F): CA 63.080 63.080 61.120 1.960 RESID 78 (F): CB 38.710 38.710 38.866 -0.156 RESID 78 (F): H 8.753 8.753 7.994 0.759 RESID 79 (V): N 117.726 117.726 119.647 -1.921 RESID 79 (V): HA 3.479 3.479 3.341 0.138 RESID 79 (V): C 178.876 178.876 178.214 0.662 RESID 79 (V): CA 66.813 66.813 66.105 0.708 RESID 79 (V): CB 31.572 31.572 30.752 0.820 RESID 79 (V): H 8.232 8.232 8.324 -0.092 RESID 80 (S): N 114.568 114.568 113.594 0.974 RESID 80 (S): HA 4.339 4.339 4.437 -0.098 RESID 80 (S): C 176.261 176.261 176.201 0.060 RESID 80 (S): CA 61.337 61.337 60.668 0.669 RESID 80 (S): CB 62.712 62.712 62.999 -0.287 RESID 80 (S): H 8.353 8.353 8.123 0.230 RESID 81 (K): N 121.180 121.180 121.235 -0.055 RESID 81 (K): HA 4.198 4.198 4.152 0.046 RESID 81 (K): C 178.305 178.305 178.313 -0.008 RESID 81 (K): CA 57.104 57.104 58.703 -1.599 RESID 81 (K): CB 30.659 30.659 32.762 -2.103 RESID 81 (K): H 7.481 7.481 7.413 0.068 RESID 82 (F): N 117.950 117.950 119.883 -1.933 RESID 82 (F): HA 4.397 4.397 4.602 -0.205 RESID 82 (F): C 174.787 174.787 174.489 0.298 RESID 82 (F): CA 58.398 58.398 57.721 0.677 RESID 82 (F): CB 38.937 38.937 37.389 1.548 RESID 82 (F): H 8.256 8.256 8.087 0.169 RESID 83 (T): N 109.995 109.995 111.439 -1.444 RESID 83 (T): HA 4.988 4.988 4.701 0.287 RESID 83 (T): C 174.138 174.138 173.751 0.387 RESID 83 (T): CA 59.609 59.609 59.959 -0.350 RESID 83 (T): CB 71.080 71.080 70.413 0.667 RESID 83 (T): H 7.665 7.665 7.345 0.320 RESID 84 (E): N 119.416 119.416 120.381 -0.965 RESID 84 (E): HA 4.395 4.395 4.394 0.001 RESID 84 (E): C 177.912 177.912 176.160 1.752 RESID 84 (E): CA 56.496 56.496 57.152 -0.656 RESID 84 (E): CB 29.522 29.522 30.179 -0.657 RESID 84 (E): H 8.409 8.409 8.848 -0.439 RESID 85 (F): N 120.265 120.265 120.312 -0.047 RESID 85 (F): HA 4.891 4.891 4.562 0.329 RESID 85 (F): C 175.809 175.809 175.244 0.565 RESID 85 (F): CA 56.109 56.109 57.669 -1.560 RESID 85 (F): CB 41.188 41.188 39.971 1.217 RESID 85 (F): H 8.210 8.210 7.904 0.306 RESID 86 (D): N 118.128 118.128 124.619 -6.491 RESID 86 (D): HA 4.736 4.736 4.791 -0.055 RESID 86 (D): C 176.986 176.986 177.257 -0.271 RESID 86 (D): CA 53.183 53.183 55.495 -2.312 RESID 86 (D): CB 42.533 42.533 42.394 0.139 RESID 86 (D): H 8.119 8.119 8.904 -0.785 RESID 87 (A): N 121.912 121.912 124.734 -2.822 RESID 87 (A): HA 3.989 3.989 3.973 0.016 RESID 87 (A): C 180.378 180.378 178.867 1.511 RESID 87 (A): CA 56.075 56.075 55.560 0.515 RESID 87 (A): CB 20.207 20.207 18.929 1.278 RESID 87 (A): H 8.757 8.757 8.525 0.232 RESID 88 (R): N 117.072 117.072 118.582 -1.510 RESID 88 (R): HA 3.956 3.956 4.157 -0.201 RESID 88 (R): C 179.975 179.975 178.060 1.915 RESID 88 (R): CA 59.252 59.252 59.031 0.221 RESID 88 (R): CB 29.613 29.613 29.070 0.543 RESID 88 (R): H 8.147 8.147 8.561 -0.414 RESID 89 (K): N 121.809 121.809 120.397 1.412 RESID 89 (K): HA 3.909 3.909 4.087 -0.178 RESID 89 (K): C 179.505 179.505 179.269 0.236 RESID 89 (K): CA 58.986 58.986 59.252 -0.266 RESID 89 (K): CB 32.334 32.334 32.237 0.097 RESID 89 (K): H 8.022 8.022 7.661 0.361 RESID 90 (L): N 118.429 118.429 120.515 -2.086 RESID 90 (L): HA 3.744 3.744 3.777 -0.033 RESID 90 (L): C 178.069 178.069 177.807 0.262 RESID 90 (L): CA 58.043 58.043 58.397 -0.354 RESID 90 (L): CB 42.462 42.462 42.049 0.413 RESID 90 (L): H 8.139 8.139 8.666 -0.527 RESID 91 (H): N 117.214 117.214 116.338 0.876 RESID 91 (H): HA 3.979 3.979 3.466 0.513 RESID 91 (H): C 178.069 178.069 176.879 1.190 RESID 91 (H): CA 58.178 58.178 58.339 -0.161 RESID 91 (H): CB 29.428 29.428 28.732 0.696 RESID 91 (H): H 7.379 7.379 8.080 -0.701 RESID 92 (K): N 118.466 118.466 120.415 -1.949 RESID 92 (K): HA 3.635 3.635 3.566 0.069 RESID 92 (K): C 180.310 180.310 178.685 1.625 RESID 92 (K): CA 59.924 59.924 59.330 0.595 RESID 92 (K): CB 32.365 32.365 32.225 0.140 RESID 92 (K): H 7.599 7.599 7.461 0.138 RESID 93 (L): N 120.752 120.752 119.700 1.052 RESID 93 (L): HA 3.983 3.983 3.787 0.196 RESID 93 (L): C 181.269 181.269 178.959 2.310 RESID 93 (L): CA 58.000 58.000 58.130 -0.130 RESID 93 (L): CB 42.339 42.339 41.743 0.596 RESID 93 (L): H 8.351 8.351 8.198 0.153 RESID 94 (Y): N 122.311 122.311 119.626 2.685 RESID 94 (Y): HA 4.136 4.136 4.018 0.118 RESID 94 (Y): C 176.789 176.789 177.308 -0.519 RESID 94 (Y): CA 61.300 61.300 61.583 -0.283 RESID 94 (Y): CB 38.578 38.578 38.467 0.111 RESID 94 (Y): H 8.290 8.290 8.464 -0.174 RESID 95 (K): N 117.851 117.851 117.900 -0.049 RESID 95 (K): HA 3.426 3.426 3.572 -0.146 RESID 95 (K): C 180.684 180.684 178.929 1.755 RESID 95 (K): CA 59.379 59.379 59.484 -0.105 RESID 95 (K): CB 31.248 31.248 31.784 -0.536 RESID 95 (K): H 8.180 8.180 8.235 -0.055 RESID 96 (H): N 117.611 117.611 119.636 -2.025 RESID 96 (H): HA 4.213 4.213 4.335 -0.122 RESID 96 (H): C 178.266 178.266 177.199 1.067 RESID 96 (H): CA 59.274 59.274 59.100 0.174 RESID 96 (H): CB 30.203 30.203 30.004 0.199 RESID 96 (H): H 8.049 8.049 8.056 -0.007 RESID 97 (A): N 122.617 122.617 123.113 -0.496 RESID 97 (A): HA 4.091 4.091 4.087 0.004 RESID 97 (A): C 181.352 181.352 179.492 1.860 RESID 97 (A): CA 54.645 54.645 55.035 -0.390 RESID 97 (A): CB 17.769 17.769 18.234 -0.465 RESID 97 (A): H 8.104 8.104 7.974 0.130 RESID 98 (I): N 111.626 111.626 119.279 -7.653 RESID 98 (I): HA 4.109 4.109 3.534 0.575 RESID 98 (I): C 178.561 178.561 178.129 0.432 RESID 98 (I): CA 62.730 62.730 64.404 -1.674 RESID 98 (I): CB 37.646 37.646 37.785 -0.139 RESID 98 (I): H 7.636 7.636 7.787 -0.151 RESID 99 (K): N 124.158 124.158 120.102 4.056 RESID 99 (K): HA 4.045 4.045 3.898 0.147 RESID 99 (K): C 179.111 179.111 178.737 0.374 RESID 99 (K): CA 59.070 59.070 59.493 -0.423 RESID 99 (K): CB 32.172 32.172 32.062 0.110 RESID 99 (K): H 7.359 7.359 8.055 -0.696 RESID 100 (K): N 118.333 118.333 119.477 -1.144 RESID 100 (K): HA 4.143 4.143 4.055 0.088 RESID 100 (K): C 179.111 179.111 178.480 0.631 RESID 100 (K): CA 57.212 57.212 58.774 -1.562 RESID 100 (K): CB 31.742 31.742 32.041 -0.299 RESID 100 (K): H 7.937 7.937 7.767 0.170 RESID 101 (R): N 121.125 121.125 117.168 3.957 RESID 101 (R): HA 4.129 4.129 4.261 -0.132 RESID 101 (R): C 178.541 178.541 175.839 2.702 RESID 101 (R): CA 58.166 58.166 56.445 1.721 RESID 101 (R): CB 30.591 30.591 30.705 -0.114 RESID 101 (R): H 7.895 7.895 7.469 0.426 RESID 102 (Q): N 119.756 119.756 119.450 0.306 RESID 102 (Q): HA 4.207 4.207 4.439 -0.232 RESID 102 (Q): C 178.129 178.129 175.040 3.089 RESID 102 (Q): CA 56.912 56.912 55.227 1.685 RESID 102 (Q): CB 28.921 28.921 29.009 -0.088 RESID 102 (Q): H 8.167 8.167 7.798 0.369 RESID 103 (E): N 120.553 120.553 123.380 -2.827 RESID 103 (E): HA 4.200 4.200 3.997 0.203 RESID 103 (E): C 178.286 178.286 175.221 3.065 RESID 103 (E): CA 57.505 57.505 57.597 -0.092 RESID 103 (E): CB 29.924 29.924 29.247 0.677 RESID 103 (E): H 8.189 8.189 8.783 -0.594 RESID 104 (S): N 115.381 115.381 115.742 -0.361 RESID 104 (S): HA 4.431 4.431 4.589 -0.158 RESID 104 (S): C 175.750 175.750 173.717 2.033 RESID 104 (S): CA 59.154 59.154 58.313 0.841 RESID 104 (S): CB 63.456 63.456 63.066 0.390 RESID 104 (S): H 8.099 8.099 8.428 -0.329 RESID 105 (Q): N 121.635 121.635 120.044 1.591 RESID 105 (Q): HA 4.335 4.335 4.571 -0.236 RESID 105 (Q): C 177.008 177.008 174.119 2.889 RESID 105 (Q): CA 56.053 56.053 55.924 0.129 RESID 105 (Q): CB 29.128 29.128 30.372 -1.244 RESID 105 (Q): H 8.170 8.170 7.981 0.189 RESID 106 (Q): N 120.850 120.850 120.922 -0.072 RESID 106 (Q): HA 4.331 4.331 4.468 -0.137 RESID 106 (Q): C 176.713 176.713 174.637 2.076 RESID 106 (Q): CA 55.951 55.951 55.114 0.838 RESID 106 (Q): CB 29.254 29.254 31.062 -1.808 RESID 106 (Q): H 8.281 8.281 8.307 -0.026 RESID 107 (N): N 120.271 120.271 119.695 0.576 RESID 107 (N): HA 4.790 4.790 4.731 0.059 RESID 107 (N): C 175.337 175.337 175.388 -0.051 RESID 107 (N): CA 53.353 53.353 53.135 0.218 RESID 107 (N): CB 39.094 39.094 38.885 0.209 RESID 107 (N): H 8.434 8.434 8.419 0.015 N HA C CA CB H RESID 3 (L): 2.544 0.254 2.527 0.323 1.254 -0.012 RESID 4 (G): 3.780 ----- 2.071 0.851 ----- 0.317 RESID 5 (S): 0.978 -0.136 1.265 0.722 -1.132 -0.030 RESID 6 (L): -1.936 0.414 1.401 -0.926 2.969 -0.062 RESID 7 (D): -1.589 0.089 -1.183 -1.548 -1.865 0.143 RESID 8 (Q): -1.633 0.074 1.580 0.240 -0.463 -0.109 RESID 9 (K): 0.718 0.125 1.708 -0.997 -0.109 -0.215 RESID 10 (T): 1.990 -0.297 1.033 0.710 -0.911 0.549 RESID 11 (F): 0.990 -0.498 -0.007 3.179 0.568 0.261 RESID 12 (S): -1.776 0.019 0.896 1.135 0.153 0.519 RESID 13 (I): 1.270 0.194 1.934 -0.445 0.274 -0.702 RESID 14 (C): -0.052 -0.306 -0.618 3.623 1.246 -0.005 RESID 15 (K): -1.083 -0.766 1.419 0.403 0.233 0.429 RESID 16 (E): 0.653 -0.113 2.711 0.967 -0.632 -0.162 RESID 17 (R): 0.454 -0.091 1.753 1.213 -0.577 0.300 RESID 18 (M): -6.707 0.287 1.813 -1.530 -0.982 -0.546 RESID 19 (R): 0.656 -0.480 0.409 2.261 -0.476 -0.761 RESID 20 (P): ----- 0.019 ----- 1.017 0.501 ----- RESID 21 (V): -6.865 0.542 -0.351 -1.854 0.203 -0.353 RESID 22 (K): 0.187 -0.099 0.514 0.567 0.206 0.232 RESID 23 (A): -0.667 -0.020 1.662 0.259 0.044 0.159 RESID 24 (A): -0.001 0.114 1.227 0.120 -0.279 -0.736 RESID 25 (L): -0.750 -0.400 0.563 0.165 -0.903 -0.414 RESID 26 (K): -3.879 0.149 0.539 -1.180 0.018 -0.365 RESID 27 (Q): -0.065 0.009 1.305 -1.087 1.464 -0.391 RESID 28 (L): 3.771 -0.140 0.453 1.520 -0.469 -0.358 RESID 29 (D): -1.905 0.309 0.501 -2.123 -0.029 0.182 RESID 30 (R): -0.608 -0.003 -0.625 0.504 0.618 -0.533 RESID 31 (P): ----- -0.154 ----- 0.594 -0.412 ----- RESID 32 (E): 0.642 0.106 1.168 -1.086 -0.139 0.384 RESID 33 (K): -3.446 -0.334 2.656 0.699 0.707 -0.206 RESID 34 (G): 2.171 ----- 1.776 -0.205 ----- 0.157 RESID 35 (L): 0.057 -0.333 1.866 1.024 -0.617 -0.103 RESID 36 (S): 3.397 -0.033 0.048 -0.162 0.394 0.611 RESID 37 (E): 1.790 -0.073 1.481 1.097 -0.317 0.092 RESID 38 (R): -0.303 -0.068 1.695 0.495 -0.517 0.256 RESID 39 (E): 1.640 -0.007 1.602 -0.220 1.740 -0.926 RESID 40 (Q): 2.656 -0.033 1.545 0.420 0.314 1.188 RESID 41 (L): 2.260 0.186 1.676 -0.547 0.009 -0.002 RESID 42 (E): 0.973 0.256 0.821 -0.864 -0.315 -0.073 RESID 43 (H): 1.354 0.070 1.659 0.668 -0.336 0.216 RESID 44 (T): 1.907 -0.344 2.451 0.773 0.296 0.312 RESID 45 (R): -0.165 -0.245 0.160 2.046 2.321 0.238 RESID 46 (Q): -2.965 -0.092 2.297 0.547 -0.422 0.057 RESID 47 (C): -0.575 -0.057 0.402 0.015 -0.254 -0.156 RESID 48 (L): -2.123 0.040 1.110 -0.117 0.234 0.038 RESID 49 (I): 4.182 -0.140 0.504 0.900 0.559 -0.228 RESID 50 (K): -1.852 0.127 2.261 -0.092 0.549 -0.016 RESID 51 (I): -0.657 -0.123 0.606 -0.130 1.193 -0.182 RESID 52 (G): 1.252 ----- 2.997 0.604 ----- 1.154 RESID 53 (D): 1.213 0.184 1.976 -0.576 -1.502 0.803 RESID 54 (H): 1.552 0.152 1.242 0.731 1.578 -0.331 RESID 55 (I): 1.941 -0.299 0.205 1.817 -0.121 -0.376 RESID 56 (T): -0.214 -0.148 3.103 0.539 0.266 0.344 RESID 57 (E): 0.144 -0.022 2.049 0.189 -0.604 -0.943 RESID 58 (C): 1.387 0.063 0.846 -0.638 -0.309 0.116 RESID 59 (L): -2.923 0.023 0.652 -0.993 -0.782 -0.248 RESID 60 (K): 0.194 0.064 0.740 0.098 0.546 -0.517 RESID 61 (E): -2.256 -0.045 -0.303 -0.791 0.039 -0.255 RESID 62 (Y): 1.280 0.128 -0.009 -0.672 1.382 0.069 RESID 63 (T): -4.535 0.160 0.913 -0.181 0.805 0.099 RESID 64 (N): 2.271 0.287 0.252 -0.695 1.550 -0.178 RESID 65 (P): ----- 0.010 ----- 0.177 0.351 ----- RESID 66 (E): 0.208 0.147 1.526 -0.374 0.493 -0.721 RESID 67 (Q): 1.327 0.120 0.439 0.400 0.184 0.244 RESID 68 (I): 0.703 -0.334 0.032 1.367 1.577 -0.198 RESID 69 (K): -2.489 -0.050 1.355 0.601 0.857 -0.384 RESID 70 (Q): -0.414 -0.058 0.729 -0.911 0.165 -0.210 RESID 71 (W): -0.501 -0.345 -0.076 2.527 -1.034 -0.290 RESID 72 (R): 2.996 -0.207 -0.122 1.578 0.563 0.588 RESID 73 (K): -1.704 0.031 0.792 0.112 -0.256 -0.435 RESID 74 (N): -3.119 -0.253 -0.081 0.056 -0.038 0.182 RESID 75 (L): -2.495 -0.144 1.616 -0.263 -0.652 0.007 RESID 76 (W): -1.095 0.302 1.756 1.044 -0.433 0.567 RESID 77 (I): 2.646 0.201 3.386 0.624 -0.685 0.190 RESID 78 (F): 2.884 0.001 -0.206 1.960 -0.156 0.759 RESID 79 (V): -1.921 0.138 0.662 0.708 0.820 -0.092 RESID 80 (S): 0.974 -0.098 0.060 0.669 -0.287 0.230 RESID 81 (K): -0.055 0.046 -0.008 -1.599 -2.103 0.068 RESID 82 (F): -1.933 -0.205 0.298 0.677 1.548 0.169 RESID 83 (T): -1.444 0.287 0.387 -0.350 0.667 0.320 RESID 84 (E): -0.965 0.001 1.752 -0.656 -0.657 -0.439 RESID 85 (F): -0.047 0.329 0.565 -1.560 1.217 0.306 RESID 86 (D): -6.491 -0.055 -0.271 -2.312 0.139 -0.785 RESID 87 (A): -2.822 0.016 1.511 0.515 1.278 0.232 RESID 88 (R): -1.510 -0.201 1.915 0.221 0.543 -0.414 RESID 89 (K): 1.412 -0.178 0.236 -0.266 0.097 0.361 RESID 90 (L): -2.086 -0.033 0.262 -0.354 0.413 -0.527 RESID 91 (H): 0.876 0.513 1.190 -0.161 0.696 -0.701 RESID 92 (K): -1.949 0.069 1.625 0.595 0.140 0.138 RESID 93 (L): 1.052 0.196 2.310 -0.130 0.596 0.153 RESID 94 (Y): 2.685 0.118 -0.519 -0.283 0.111 -0.174 RESID 95 (K): -0.049 -0.146 1.755 -0.105 -0.536 -0.055 RESID 96 (H): -2.025 -0.122 1.067 0.174 0.199 -0.007 RESID 97 (A): -0.496 0.004 1.860 -0.390 -0.465 0.130 RESID 98 (I): -7.653 0.575 0.432 -1.674 -0.139 -0.151 RESID 99 (K): 4.056 0.147 0.374 -0.423 0.110 -0.696 RESID 100 (K): -1.144 0.088 0.631 -1.562 -0.299 0.170 RESID 101 (R): 3.957 -0.132 2.702 1.721 -0.114 0.426 RESID 102 (Q): 0.306 -0.232 3.089 1.685 -0.088 0.369 RESID 103 (E): -2.827 0.203 3.065 -0.092 0.677 -0.594 RESID 104 (S): -0.361 -0.158 2.033 0.841 0.390 -0.329 RESID 105 (Q): 1.591 -0.236 2.889 0.129 -1.244 0.189 RESID 106 (Q): -0.072 -0.137 2.076 0.838 -1.808 -0.026 RESID 107 (N): 0.576 0.059 -0.051 0.218 0.209 0.015 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 102 Average Difference: 0.183 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 109 Average Difference: 0.013 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 103 Average Difference: -1.118 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 106 Average Difference: -0.190 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 103 Average Difference: -0.114 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 102 Average Difference: 0.026 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.533 -0.088 RESID 2 (P): C 178.089 178.089 175.773 2.316 RESID 2 (P): CA 63.306 63.306 63.140 0.166 RESID 2 (P): CB 32.468 32.468 32.131 0.337 RESID 3 (L): N 122.239 122.239 121.476 0.763 RESID 3 (L): HA 4.297 4.297 4.312 -0.015 RESID 3 (L): C 178.876 178.876 178.265 0.611 RESID 3 (L): CA 55.529 55.529 55.538 -0.009 RESID 3 (L): CB 42.150 42.150 42.133 0.017 RESID 3 (L): H 8.522 8.522 8.578 -0.056 RESID 4 (G): N 109.572 109.572 108.913 0.659 RESID 4 (G): C 174.630 174.630 174.820 -0.190 RESID 4 (G): CA 45.333 45.333 45.683 -0.350 RESID 4 (G): H 8.349 8.349 8.579 -0.230 RESID 5 (S): N 115.481 115.481 117.181 -1.700 RESID 5 (S): HA 4.513 4.513 4.305 0.208 RESID 5 (S): C 174.667 174.667 174.463 0.204 RESID 5 (S): CA 57.801 57.801 58.277 -0.476 RESID 5 (S): CB 64.536 64.536 63.756 0.780 RESID 5 (S): H 8.119 8.119 7.744 0.375 RESID 6 (L): N 121.895 121.895 123.482 -1.587 RESID 6 (L): HA 4.654 4.654 4.258 0.396 RESID 6 (L): C 177.932 177.932 176.614 1.318 RESID 6 (L): CA 53.922 53.922 54.742 -0.820 RESID 6 (L): CB 44.606 44.606 40.341 4.265 RESID 6 (L): H 8.319 8.319 8.501 -0.182 RESID 7 (D): N 121.978 121.978 125.131 -3.153 RESID 7 (D): HA 4.606 4.606 4.468 0.138 RESID 7 (D): C 176.477 176.477 177.401 -0.924 RESID 7 (D): CA 53.218 53.218 54.683 -1.465 RESID 7 (D): CB 40.958 40.958 42.993 -2.035 RESID 7 (D): H 8.318 8.318 8.077 0.241 RESID 8 (Q): N 119.885 119.885 120.818 -0.933 RESID 8 (Q): HA 4.086 4.086 4.025 0.061 RESID 8 (Q): C 179.710 179.710 178.476 1.234 RESID 8 (Q): CA 59.825 59.825 59.443 0.382 RESID 8 (Q): CB 28.484 28.484 28.703 -0.219 RESID 8 (Q): H 8.746 8.746 8.774 -0.028 RESID 9 (K): N 120.863 120.863 118.828 2.035 RESID 9 (K): HA 4.197 4.197 4.101 0.096 RESID 9 (K): C 180.333 180.333 178.856 1.477 RESID 9 (K): CA 59.374 59.374 60.047 -0.673 RESID 9 (K): CB 31.957 31.957 32.175 -0.218 RESID 9 (K): H 8.454 8.454 8.969 -0.515 RESID 10 (T): N 118.654 118.654 117.543 1.111 RESID 10 (T): HA 3.985 3.985 4.195 -0.210 RESID 10 (T): C 177.904 177.904 177.148 0.756 RESID 10 (T): CA 67.618 67.618 66.510 1.109 RESID 10 (T): CB 67.523 67.523 68.656 -1.133 RESID 10 (T): H 8.531 8.531 7.766 0.765 RESID 11 (F): N 123.876 123.876 122.810 1.066 RESID 11 (F): HA 3.994 3.994 4.190 -0.196 RESID 11 (F): C 177.676 177.676 177.108 0.568 RESID 11 (F): CA 63.219 63.219 61.994 1.225 RESID 11 (F): CB 39.346 39.346 39.133 0.213 RESID 11 (F): H 9.296 9.296 8.797 0.499 RESID 12 (S): N 114.219 114.219 115.731 -1.512 RESID 12 (S): HA 4.151 4.151 4.162 -0.011 RESID 12 (S): C 177.922 177.922 176.891 1.031 RESID 12 (S): CA 62.899 62.899 62.471 0.428 RESID 12 (S): CB 63.194 63.194 63.149 0.045 RESID 12 (S): H 8.306 8.306 8.220 0.086 RESID 13 (I): N 123.613 123.613 122.216 1.397 RESID 13 (I): HA 3.837 3.837 3.887 -0.050 RESID 13 (I): C 179.563 179.563 177.833 1.730 RESID 13 (I): CA 65.100 65.100 65.148 -0.048 RESID 13 (I): CB 38.310 38.310 38.087 0.223 RESID 13 (I): H 7.897 7.897 8.227 -0.330 RESID 14 (C): N 118.125 118.125 118.482 -0.357 RESID 14 (C): HA 3.551 3.551 3.513 0.038 RESID 14 (C): C 176.010 176.010 175.787 0.223 RESID 14 (C): CA 64.572 64.572 63.859 0.713 RESID 14 (C): CB 26.721 26.721 25.897 0.824 RESID 14 (C): H 8.329 8.329 8.140 0.189 RESID 15 (K): N 118.532 118.532 118.896 -0.364 RESID 15 (K): HA 3.149 3.149 3.835 -0.686 RESID 15 (K): C 179.846 179.846 177.666 2.180 RESID 15 (K): CA 59.732 59.732 59.610 0.122 RESID 15 (K): CB 32.092 32.092 32.068 0.024 RESID 15 (K): H 8.025 8.025 7.425 0.600 RESID 16 (E): N 118.138 118.138 117.195 0.943 RESID 16 (E): HA 4.027 4.027 3.968 0.059 RESID 16 (E): C 180.959 180.959 179.223 1.736 RESID 16 (E): CA 59.142 59.142 58.516 0.626 RESID 16 (E): CB 29.113 29.113 29.496 -0.383 RESID 16 (E): H 7.403 7.403 7.431 -0.028 RESID 17 (R): N 117.969 117.969 118.123 -0.154 RESID 17 (R): HA 4.063 4.063 3.917 0.146 RESID 17 (R): C 179.544 179.544 178.492 1.052 RESID 17 (R): CA 58.155 58.155 58.155 -0.000 RESID 17 (R): CB 29.967 29.967 30.155 -0.188 RESID 17 (R): H 8.325 8.325 7.986 0.339 RESID 18 (M): N 113.332 113.332 116.867 -3.535 RESID 18 (M): HA 4.561 4.561 4.581 -0.020 RESID 18 (M): C 176.890 176.890 175.276 1.614 RESID 18 (M): CA 53.377 53.377 53.084 0.293 RESID 18 (M): CB 29.724 29.724 29.643 0.081 RESID 18 (M): H 7.718 7.718 7.979 -0.261 RESID 19 (R): N 123.288 123.288 121.420 1.868 RESID 19 (R): HA 4.151 4.151 4.264 -0.113 RESID 19 (R): C 176.556 176.556 176.589 -0.033 RESID 19 (R): CA 61.133 61.133 61.369 -0.236 RESID 19 (R): CB 28.258 28.258 28.583 -0.325 RESID 19 (R): H 7.152 7.152 7.528 -0.376 RESID 20 (P): HA 4.343 4.343 4.139 0.204 RESID 20 (P): CA 65.997 65.997 65.195 0.802 RESID 20 (P): CB 31.840 31.840 30.853 0.987 RESID 21 (V): N 105.802 105.802 111.772 -5.970 RESID 21 (V): HA 4.821 4.821 4.226 0.595 RESID 21 (V): C 176.261 176.261 176.504 -0.243 RESID 21 (V): CA 59.103 59.103 60.407 -1.304 RESID 21 (V): CB 30.856 30.856 30.631 0.225 RESID 21 (V): H 7.352 7.352 7.776 -0.424 RESID 22 (K): N 122.802 122.802 122.918 -0.116 RESID 22 (K): HA 3.764 3.764 3.816 -0.052 RESID 22 (K): C 178.758 178.758 178.209 0.549 RESID 22 (K): CA 60.332 60.332 60.472 -0.140 RESID 22 (K): CB 32.214 32.214 32.112 0.102 RESID 22 (K): H 7.640 7.640 7.467 0.173 RESID 23 (A): N 120.067 120.067 120.599 -0.532 RESID 23 (A): HA 4.075 4.075 4.164 -0.089 RESID 23 (A): C 180.998 180.998 179.207 1.791 RESID 23 (A): CA 55.159 55.159 54.582 0.577 RESID 23 (A): CB 17.914 17.914 18.003 -0.089 RESID 23 (A): H 8.571 8.571 8.432 0.139 RESID 24 (A): N 121.068 121.068 121.852 -0.784 RESID 24 (A): HA 4.162 4.162 4.152 0.010 RESID 24 (A): C 180.271 180.271 179.470 0.801 RESID 24 (A): CA 54.756 54.756 54.661 0.095 RESID 24 (A): CB 18.193 18.193 18.544 -0.351 RESID 24 (A): H 7.320 7.320 7.807 -0.487 RESID 25 (L): N 117.214 117.214 118.495 -1.281 RESID 25 (L): HA 3.711 3.711 4.082 -0.371 RESID 25 (L): C 179.524 179.524 179.129 0.395 RESID 25 (L): CA 57.951 57.951 58.105 -0.154 RESID 25 (L): CB 40.630 40.630 41.516 -0.886 RESID 25 (L): H 7.698 7.698 8.450 -0.751 RESID 26 (K): N 116.336 116.336 118.658 -2.322 RESID 26 (K): HA 4.163 4.163 4.132 0.031 RESID 26 (K): C 179.308 179.308 178.577 0.731 RESID 26 (K): CA 58.414 58.414 58.672 -0.258 RESID 26 (K): CB 32.166 32.166 32.270 -0.104 RESID 26 (K): H 7.675 7.675 7.937 -0.262 RESID 27 (Q): N 116.118 116.118 118.070 -1.952 RESID 27 (Q): HA 4.275 4.275 4.080 0.195 RESID 27 (Q): C 178.679 178.679 177.546 1.133 RESID 27 (Q): CA 56.807 56.807 58.755 -1.948 RESID 27 (Q): CB 30.020 30.020 28.551 1.469 RESID 27 (Q): H 7.520 7.520 8.089 -0.569 RESID 28 (L): N 121.335 121.335 116.420 4.915 RESID 28 (L): HA 4.153 4.153 4.351 -0.198 RESID 28 (L): C 178.168 178.168 178.640 -0.472 RESID 28 (L): CA 58.042 58.042 56.050 1.992 RESID 28 (L): CB 41.911 41.911 41.331 0.579 RESID 28 (L): H 7.506 7.506 7.642 -0.136 RESID 29 (D): N 117.486 117.486 120.965 -3.479 RESID 29 (D): HA 4.914 4.914 4.645 0.269 RESID 29 (D): C 176.772 176.772 176.441 0.331 RESID 29 (D): CA 54.126 54.126 56.620 -2.494 RESID 29 (D): CB 42.715 42.715 42.218 0.497 RESID 29 (D): H 8.120 8.120 7.851 0.269 RESID 30 (R): N 119.107 119.107 119.466 -0.359 RESID 30 (R): HA 4.761 4.761 4.873 -0.112 RESID 30 (R): C 173.824 173.824 174.070 -0.246 RESID 30 (R): CA 53.231 53.231 52.639 0.592 RESID 30 (R): CB 31.311 31.311 31.781 -0.470 RESID 30 (R): H 7.701 7.701 8.134 -0.433 RESID 31 (P): HA 4.266 4.266 4.808 -0.542 RESID 31 (P): CA 62.945 62.945 62.246 0.699 RESID 31 (P): CB 32.014 32.014 32.490 -0.477 RESID 32 (E): N 122.391 122.391 122.297 0.094 RESID 32 (E): HA 4.188 4.188 4.341 -0.153 RESID 32 (E): C 177.401 177.401 175.922 1.479 RESID 32 (E): CA 56.389 56.389 56.026 0.362 RESID 32 (E): CB 30.188 30.188 30.374 -0.186 RESID 32 (E): H 8.454 8.454 8.383 0.071 RESID 33 (K): N 123.127 123.127 119.866 3.261 RESID 33 (K): HA 4.176 4.176 4.703 -0.527 RESID 33 (K): C 178.482 178.482 176.831 1.651 RESID 33 (K): CA 57.127 57.127 55.554 1.573 RESID 33 (K): CB 32.640 32.640 33.002 -0.362 RESID 33 (K): H 8.338 8.338 8.370 -0.032 RESID 34 (G): N 109.507 109.507 108.428 1.079 RESID 34 (G): C 175.475 175.475 174.310 1.165 RESID 34 (G): CA 45.318 45.318 45.463 -0.145 RESID 34 (G): H 8.643 8.643 8.127 0.516 RESID 35 (L): N 120.392 120.392 119.209 1.183 RESID 35 (L): HA 4.515 4.515 4.700 -0.185 RESID 35 (L): C 178.797 178.797 176.522 2.275 RESID 35 (L): CA 54.449 54.449 53.542 0.907 RESID 35 (L): CB 43.116 43.116 43.903 -0.787 RESID 35 (L): H 7.480 7.480 7.479 0.001 RESID 36 (S): N 118.629 118.629 115.581 3.048 RESID 36 (S): HA 4.471 4.471 4.539 -0.068 RESID 36 (S): C 175.632 175.632 175.320 0.312 RESID 36 (S): CA 57.814 57.814 58.046 -0.232 RESID 36 (S): CB 64.678 64.678 63.907 0.771 RESID 36 (S): H 8.838 8.838 8.227 0.611 RESID 37 (E): N 122.722 122.722 123.968 -1.246 RESID 37 (E): HA 4.014 4.014 3.957 0.057 RESID 37 (E): C 179.976 179.976 178.722 1.254 RESID 37 (E): CA 60.578 60.578 59.248 1.330 RESID 37 (E): CB 29.349 29.349 29.520 -0.171 RESID 37 (E): H 9.018 9.018 8.927 0.091 RESID 38 (R): N 118.418 118.418 119.383 -0.965 RESID 38 (R): HA 4.113 4.113 4.171 -0.058 RESID 38 (R): C 180.212 180.212 178.561 1.651 RESID 38 (R): CA 59.448 59.448 58.730 0.719 RESID 38 (R): CB 29.807 29.807 30.008 -0.201 RESID 38 (R): H 8.509 8.509 8.433 0.076 RESID 39 (E): N 119.730 119.730 118.351 1.379 RESID 39 (E): HA 4.090 4.090 4.079 0.011 RESID 39 (E): C 180.529 180.529 179.172 1.357 RESID 39 (E): CA 58.893 58.893 59.455 -0.562 RESID 39 (E): CB 30.557 30.557 28.836 1.721 RESID 39 (E): H 7.761 7.761 7.975 -0.214 RESID 40 (Q): N 121.665 121.665 118.218 3.447 RESID 40 (Q): HA 4.044 4.044 4.148 -0.104 RESID 40 (Q): C 179.760 179.760 178.433 1.327 RESID 40 (Q): CA 59.370 59.370 58.246 1.124 RESID 40 (Q): CB 28.488 28.488 28.086 0.402 RESID 40 (Q): H 8.871 8.871 7.733 1.138 RESID 41 (L): N 121.002 121.002 121.774 -0.772 RESID 41 (L): HA 4.227 4.227 4.114 0.113 RESID 41 (L): C 180.841 180.841 179.199 1.642 RESID 41 (L): CA 58.290 58.290 57.658 0.632 RESID 41 (L): CB 41.601 41.601 41.954 -0.353 RESID 41 (L): H 8.140 8.140 7.716 0.424 RESID 42 (E): N 119.818 119.818 118.929 0.889 RESID 42 (E): HA 4.234 4.234 3.883 0.351 RESID 42 (E): C 179.603 179.603 178.865 0.738 RESID 42 (E): CA 58.910 58.910 60.132 -1.222 RESID 42 (E): CB 28.967 28.967 29.606 -0.639 RESID 42 (E): H 7.894 7.894 7.959 -0.065 RESID 43 (H): N 119.964 119.964 118.411 1.553 RESID 43 (H): HA 4.421 4.421 4.275 0.146 RESID 43 (H): C 179.140 179.140 177.694 1.446 RESID 43 (H): CA 59.813 59.813 60.154 -0.341 RESID 43 (H): CB 29.444 29.444 30.080 -0.636 RESID 43 (H): H 8.437 8.437 8.417 0.020 RESID 44 (T): N 117.768 117.768 115.764 2.004 RESID 44 (T): HA 3.884 3.884 4.096 -0.212 RESID 44 (T): C 179.008 179.008 176.617 2.391 RESID 44 (T): CA 67.603 67.603 67.130 0.473 RESID 44 (T): CB 68.981 68.981 68.347 0.634 RESID 44 (T): H 8.589 8.589 8.404 0.185 RESID 45 (R): N 121.750 121.750 120.967 0.783 RESID 45 (R): HA 3.879 3.879 4.231 -0.352 RESID 45 (R): C 178.817 178.817 178.445 0.372 RESID 45 (R): CA 60.859 60.859 58.442 2.417 RESID 45 (R): CB 30.716 30.716 28.683 2.034 RESID 45 (R): H 8.255 8.255 7.765 0.490 RESID 46 (Q): N 116.576 116.576 120.450 -3.874 RESID 46 (Q): HA 4.024 4.024 4.086 -0.062 RESID 46 (Q): C 181.018 181.018 178.513 2.505 RESID 46 (Q): CA 59.575 59.575 58.993 0.582 RESID 46 (Q): CB 27.755 27.755 28.369 -0.614 RESID 46 (Q): H 8.328 8.328 8.187 0.141 RESID 47 (C): N 118.569 118.569 119.245 -0.676 RESID 47 (C): HA 4.083 4.083 4.132 -0.049 RESID 47 (C): C 177.244 177.244 176.932 0.312 RESID 47 (C): CA 64.104 64.104 64.562 -0.458 RESID 47 (C): CB 27.063 27.063 27.399 -0.336 RESID 47 (C): H 8.029 8.029 8.457 -0.428 RESID 48 (L): N 119.873 119.873 120.916 -1.043 RESID 48 (L): HA 4.069 4.069 3.977 0.092 RESID 48 (L): C 179.839 179.839 179.080 0.759 RESID 48 (L): CA 58.313 58.313 58.744 -0.431 RESID 48 (L): CB 42.225 42.225 42.106 0.119 RESID 48 (L): H 8.539 8.539 8.348 0.191 RESID 49 (I): N 119.523 119.523 116.126 3.397 RESID 49 (I): HA 3.970 3.970 4.099 -0.129 RESID 49 (I): C 178.188 178.188 177.827 0.361 RESID 49 (I): CA 66.211 66.211 65.175 1.036 RESID 49 (I): CB 37.995 37.995 37.384 0.611 RESID 49 (I): H 8.516 8.516 8.524 -0.008 RESID 50 (K): N 118.622 118.622 119.991 -1.369 RESID 50 (K): HA 4.193 4.193 4.137 0.056 RESID 50 (K): C 181.391 181.391 179.022 2.369 RESID 50 (K): CA 59.547 59.547 59.102 0.445 RESID 50 (K): CB 32.590 32.590 32.358 0.232 RESID 50 (K): H 7.522 7.522 7.647 -0.125 RESID 51 (I): N 119.288 119.288 119.633 -0.345 RESID 51 (I): HA 3.449 3.449 3.628 -0.179 RESID 51 (I): C 178.384 178.384 177.828 0.556 RESID 51 (I): CA 65.767 65.767 65.676 0.091 RESID 51 (I): CB 38.980 38.980 37.841 1.139 RESID 51 (I): H 8.107 8.107 8.711 -0.604 RESID 52 (G): N 108.211 108.211 106.449 1.762 RESID 52 (G): C 178.168 178.168 175.117 3.051 RESID 52 (G): CA 47.064 47.064 46.442 0.622 RESID 52 (G): H 9.224 9.224 8.293 0.931 RESID 53 (D): N 124.013 124.013 123.242 0.771 RESID 53 (D): HA 4.534 4.534 4.460 0.074 RESID 53 (D): C 179.976 179.976 177.709 2.267 RESID 53 (D): CA 57.628 57.628 57.411 0.217 RESID 53 (D): CB 39.282 39.282 40.976 -1.694 RESID 53 (D): H 9.091 9.091 8.088 1.003 RESID 54 (H): N 121.598 121.598 118.809 2.789 RESID 54 (H): HA 4.406 4.406 4.285 0.121 RESID 54 (H): C 178.982 178.982 178.202 0.780 RESID 54 (H): CA 60.460 60.460 59.695 0.765 RESID 54 (H): CB 31.567 31.567 29.892 1.675 RESID 54 (H): H 7.664 7.664 7.983 -0.319 RESID 55 (I): N 121.892 121.892 120.868 1.024 RESID 55 (I): HA 3.184 3.184 3.519 -0.335 RESID 55 (I): C 178.188 178.188 177.699 0.489 RESID 55 (I): CA 67.677 67.677 65.533 2.144 RESID 55 (I): CB 37.244 37.244 37.488 -0.244 RESID 55 (I): H 8.255 8.255 8.228 0.027 RESID 56 (T): N 115.458 115.458 115.958 -0.500 RESID 56 (T): HA 3.759 3.759 3.837 -0.078 RESID 56 (T): C 180.195 180.195 176.870 3.325 RESID 56 (T): CA 67.551 67.551 66.932 0.619 RESID 56 (T): CB 68.756 68.756 68.560 0.196 RESID 56 (T): H 8.047 8.047 7.662 0.385 RESID 57 (E): N 121.544 121.544 121.329 0.215 RESID 57 (E): HA 3.954 3.954 4.008 -0.054 RESID 57 (E): C 180.979 180.979 178.590 2.389 RESID 57 (E): CA 59.379 59.379 59.205 0.174 RESID 57 (E): CB 28.740 28.740 28.628 0.112 RESID 57 (E): H 7.591 7.591 8.374 -0.783 RESID 58 (C): N 118.970 118.970 118.614 0.356 RESID 58 (C): HA 3.940 3.940 3.974 -0.034 RESID 58 (C): C 178.089 178.089 177.385 0.704 RESID 58 (C): CA 63.222 63.222 63.225 -0.003 RESID 58 (C): CB 26.562 26.562 26.873 -0.312 RESID 58 (C): H 8.206 8.206 7.449 0.757 RESID 59 (L): N 116.873 116.873 119.964 -3.091 RESID 59 (L): HA 4.251 4.251 4.185 0.066 RESID 59 (L): C 179.033 179.033 178.930 0.103 RESID 59 (L): CA 56.039 56.039 56.044 -0.004 RESID 59 (L): CB 41.037 41.037 40.488 0.549 RESID 59 (L): H 7.726 7.726 8.204 -0.478 RESID 60 (K): N 117.911 117.911 117.669 0.242 RESID 60 (K): HA 4.131 4.131 4.000 0.131 RESID 60 (K): C 177.912 177.912 177.352 0.560 RESID 60 (K): CA 58.537 58.537 58.835 -0.298 RESID 60 (K): CB 32.390 32.390 31.968 0.422 RESID 60 (K): H 7.298 7.298 7.748 -0.450 RESID 61 (E): N 115.507 115.507 117.431 -1.924 RESID 61 (E): HA 3.889 3.889 3.964 -0.075 RESID 61 (E): C 176.576 176.576 176.944 -0.368 RESID 61 (E): CA 57.051 57.051 57.728 -0.677 RESID 61 (E): CB 29.734 29.734 29.797 -0.063 RESID 61 (E): H 7.084 7.084 7.254 -0.170 RESID 62 (Y): N 118.581 118.581 118.576 0.005 RESID 62 (Y): HA 4.706 4.706 4.576 0.130 RESID 62 (Y): C 175.935 175.935 176.066 -0.131 RESID 62 (Y): CA 57.147 57.147 57.832 -0.685 RESID 62 (Y): CB 40.385 40.385 39.036 1.349 RESID 62 (Y): H 7.387 7.387 7.127 0.260 RESID 63 (T): N 109.064 109.064 113.645 -4.581 RESID 63 (T): HA 4.507 4.507 4.398 0.109 RESID 63 (T): C 175.888 175.888 174.582 1.306 RESID 63 (T): CA 61.684 61.684 62.234 -0.550 RESID 63 (T): CB 70.092 70.092 69.142 0.950 RESID 63 (T): H 8.471 8.471 8.544 -0.073 RESID 64 (N): N 123.204 123.204 120.931 2.273 RESID 64 (N): HA 5.171 5.171 5.118 0.053 RESID 64 (N): C 175.495 175.495 174.306 1.189 RESID 64 (N): CA 51.137 51.137 50.528 0.609 RESID 64 (N): CB 39.680 39.680 39.401 0.279 RESID 64 (N): H 7.993 7.993 8.183 -0.190 RESID 65 (P): HA 4.270 4.270 4.372 -0.102 RESID 65 (P): CA 65.692 65.692 65.338 0.354 RESID 65 (P): CB 32.399 32.399 32.173 0.226 RESID 66 (E): N 118.060 118.060 119.749 -1.689 RESID 66 (E): HA 4.132 4.132 4.078 0.054 RESID 66 (E): C 180.409 180.409 179.079 1.330 RESID 66 (E): CA 59.374 59.374 59.831 -0.458 RESID 66 (E): CB 28.803 28.803 28.760 0.043 RESID 66 (E): H 8.297 8.297 8.816 -0.519 RESID 67 (Q): N 120.531 120.531 118.210 2.321 RESID 67 (Q): HA 4.167 4.167 3.939 0.228 RESID 67 (Q): C 179.072 179.072 178.686 0.386 RESID 67 (Q): CA 58.828 58.828 59.022 -0.194 RESID 67 (Q): CB 29.243 29.243 28.390 0.853 RESID 67 (Q): H 7.738 7.738 8.227 -0.489 RESID 68 (I): N 119.632 119.632 118.042 1.590 RESID 68 (I): HA 3.548 3.548 3.947 -0.399 RESID 68 (I): C 178.109 178.109 177.953 0.156 RESID 68 (I): CA 66.597 66.597 65.234 1.363 RESID 68 (I): CB 38.939 38.939 37.619 1.320 RESID 68 (I): H 7.956 7.956 8.465 -0.509 RESID 69 (K): N 117.236 117.236 119.791 -2.555 RESID 69 (K): HA 3.929 3.929 4.042 -0.113 RESID 69 (K): C 180.271 180.271 178.957 1.314 RESID 69 (K): CA 59.921 59.921 59.499 0.422 RESID 69 (K): CB 32.607 32.607 32.402 0.205 RESID 69 (K): H 7.665 7.665 7.949 -0.284 RESID 70 (Q): N 118.748 118.748 120.461 -1.713 RESID 70 (Q): HA 3.855 3.855 4.059 -0.204 RESID 70 (Q): C 179.131 179.131 178.058 1.073 RESID 70 (Q): CA 58.252 58.252 59.039 -0.787 RESID 70 (Q): CB 28.677 28.677 28.262 0.415 RESID 70 (Q): H 7.787 7.787 8.301 -0.514 RESID 71 (W): N 118.896 118.896 119.842 -0.946 RESID 71 (W): HA 4.043 4.043 4.299 -0.256 RESID 71 (W): C 178.679 178.679 178.758 -0.079 RESID 71 (W): CA 61.949 61.949 60.351 1.598 RESID 71 (W): CB 28.244 28.244 29.387 -1.143 RESID 71 (W): H 8.374 8.374 8.665 -0.291 RESID 72 (R): N 122.698 122.698 119.228 3.470 RESID 72 (R): HA 3.819 3.819 3.856 -0.037 RESID 72 (R): C 178.561 178.561 178.511 0.050 RESID 72 (R): CA 61.032 61.032 60.225 0.807 RESID 72 (R): CB 30.269 30.269 30.142 0.127 RESID 72 (R): H 8.808 8.808 8.521 0.287 RESID 73 (K): N 116.946 116.946 118.291 -1.345 RESID 73 (K): HA 4.180 4.180 4.253 -0.073 RESID 73 (K): C 179.622 179.622 178.935 0.687 RESID 73 (K): CA 59.535 59.535 59.362 0.173 RESID 73 (K): CB 31.715 31.715 32.130 -0.415 RESID 73 (K): H 7.380 7.380 7.781 -0.401 RESID 74 (N): N 116.434 116.434 120.055 -3.621 RESID 74 (N): HA 4.277 4.277 4.595 -0.318 RESID 74 (N): C 178.148 178.148 177.958 0.190 RESID 74 (N): CA 55.863 55.863 56.278 -0.415 RESID 74 (N): CB 38.034 38.034 38.155 -0.121 RESID 74 (N): H 8.309 8.309 8.564 -0.255 RESID 75 (L): N 118.967 118.967 120.806 -1.839 RESID 75 (L): HA 4.125 4.125 4.075 0.050 RESID 75 (L): C 180.251 180.251 178.591 1.660 RESID 75 (L): CA 58.827 58.827 58.875 -0.048 RESID 75 (L): CB 40.984 40.984 41.450 -0.466 RESID 75 (L): H 8.635 8.635 8.425 0.210 RESID 76 (W): N 118.544 118.544 119.636 -1.092 RESID 76 (W): HA 4.579 4.579 4.213 0.366 RESID 76 (W): C 180.900 180.900 179.186 1.714 RESID 76 (W): CA 61.416 61.416 60.450 0.966 RESID 76 (W): CB 29.098 29.098 29.431 -0.333 RESID 76 (W): H 8.006 8.006 7.375 0.631 RESID 77 (I): N 121.982 121.982 118.951 3.031 RESID 77 (I): HA 3.831 3.831 3.729 0.102 RESID 77 (I): C 181.254 181.254 178.097 3.157 RESID 77 (I): CA 66.041 66.041 65.445 0.596 RESID 77 (I): CB 37.350 37.350 38.178 -0.828 RESID 77 (I): H 8.893 8.893 8.744 0.149 RESID 78 (F): N 123.458 123.458 119.801 3.657 RESID 78 (F): HA 4.044 4.044 4.243 -0.199 RESID 78 (F): C 177.618 177.618 177.904 -0.286 RESID 78 (F): CA 63.080 63.080 61.783 1.297 RESID 78 (F): CB 38.710 38.710 39.369 -0.659 RESID 78 (F): H 8.753 8.753 8.259 0.494 RESID 79 (V): N 117.726 117.726 118.913 -1.187 RESID 79 (V): HA 3.479 3.479 3.740 -0.261 RESID 79 (V): C 178.876 178.876 178.247 0.629 RESID 79 (V): CA 66.813 66.813 65.677 1.136 RESID 79 (V): CB 31.572 31.572 30.931 0.641 RESID 79 (V): H 8.232 8.232 8.331 -0.099 RESID 80 (S): N 114.568 114.568 114.940 -0.372 RESID 80 (S): HA 4.339 4.339 4.332 0.007 RESID 80 (S): C 176.261 176.261 175.698 0.563 RESID 80 (S): CA 61.337 61.337 61.554 -0.217 RESID 80 (S): CB 62.712 62.712 62.709 0.003 RESID 80 (S): H 8.353 8.353 8.501 -0.148 RESID 81 (K): N 121.180 121.180 120.140 1.040 RESID 81 (K): HA 4.198 4.198 4.204 -0.006 RESID 81 (K): C 178.305 178.305 178.230 0.075 RESID 81 (K): CA 57.104 57.104 58.188 -1.084 RESID 81 (K): CB 30.659 30.659 32.917 -2.258 RESID 81 (K): H 7.481 7.481 7.412 0.069 RESID 82 (F): N 117.950 117.950 119.246 -1.296 RESID 82 (F): HA 4.397 4.397 4.724 -0.327 RESID 82 (F): C 174.787 174.787 174.578 0.209 RESID 82 (F): CA 58.398 58.398 57.639 0.759 RESID 82 (F): CB 38.937 38.937 38.038 0.899 RESID 82 (F): H 8.256 8.256 7.976 0.280 RESID 83 (T): N 109.995 109.995 111.690 -1.695 RESID 83 (T): HA 4.988 4.988 4.708 0.280 RESID 83 (T): C 174.138 174.138 174.007 0.131 RESID 83 (T): CA 59.609 59.609 60.391 -0.782 RESID 83 (T): CB 71.080 71.080 71.184 -0.104 RESID 83 (T): H 7.665 7.665 7.403 0.262 RESID 84 (E): N 119.416 119.416 121.727 -2.311 RESID 84 (E): HA 4.395 4.395 4.293 0.102 RESID 84 (E): C 177.912 177.912 176.428 1.484 RESID 84 (E): CA 56.496 56.496 57.195 -0.699 RESID 84 (E): CB 29.522 29.522 29.780 -0.258 RESID 84 (E): H 8.409 8.409 8.760 -0.351 RESID 85 (F): N 120.265 120.265 120.322 -0.057 RESID 85 (F): HA 4.891 4.891 4.630 0.261 RESID 85 (F): C 175.809 175.809 175.302 0.507 RESID 85 (F): CA 56.109 56.109 56.657 -0.548 RESID 85 (F): CB 41.188 41.188 38.720 2.468 RESID 85 (F): H 8.210 8.210 7.765 0.445 RESID 86 (D): N 118.128 118.128 124.066 -5.938 RESID 86 (D): HA 4.736 4.736 4.663 0.073 RESID 86 (D): C 176.986 176.986 177.359 -0.373 RESID 86 (D): CA 53.183 53.183 55.165 -1.982 RESID 86 (D): CB 42.533 42.533 42.346 0.187 RESID 86 (D): H 8.119 8.119 8.125 -0.006 RESID 87 (A): N 121.912 121.912 124.971 -3.059 RESID 87 (A): HA 3.989 3.989 3.942 0.047 RESID 87 (A): C 180.378 180.378 179.306 1.072 RESID 87 (A): CA 56.075 56.075 55.626 0.449 RESID 87 (A): CB 20.207 20.207 18.954 1.253 RESID 87 (A): H 8.757 8.757 8.772 -0.015 RESID 88 (R): N 117.072 117.072 117.597 -0.525 RESID 88 (R): HA 3.956 3.956 3.962 -0.007 RESID 88 (R): C 179.975 179.975 178.816 1.159 RESID 88 (R): CA 59.252 59.252 59.069 0.183 RESID 88 (R): CB 29.613 29.613 29.711 -0.098 RESID 88 (R): H 8.147 8.147 8.552 -0.405 RESID 89 (K): N 121.809 121.809 120.177 1.632 RESID 89 (K): HA 3.909 3.909 4.051 -0.142 RESID 89 (K): C 179.505 179.505 178.925 0.580 RESID 89 (K): CA 58.986 58.986 59.053 -0.067 RESID 89 (K): CB 32.334 32.334 32.063 0.271 RESID 89 (K): H 8.022 8.022 7.974 0.048 RESID 90 (L): N 118.429 118.429 120.745 -2.316 RESID 90 (L): HA 3.744 3.744 3.760 -0.016 RESID 90 (L): C 178.069 178.069 177.756 0.313 RESID 90 (L): CA 58.043 58.043 58.519 -0.476 RESID 90 (L): CB 42.462 42.462 41.905 0.557 RESID 90 (L): H 8.139 8.139 8.466 -0.327 RESID 91 (H): N 117.214 117.214 117.391 -0.177 RESID 91 (H): HA 3.979 3.979 3.599 0.380 RESID 91 (H): C 178.069 178.069 177.164 0.905 RESID 91 (H): CA 58.178 58.178 59.002 -0.824 RESID 91 (H): CB 29.428 29.428 29.703 -0.276 RESID 91 (H): H 7.379 7.379 7.660 -0.281 RESID 92 (K): N 118.466 118.466 119.873 -1.407 RESID 92 (K): HA 3.635 3.635 3.993 -0.358 RESID 92 (K): C 180.310 180.310 179.157 1.153 RESID 92 (K): CA 59.924 59.924 59.345 0.579 RESID 92 (K): CB 32.365 32.365 31.957 0.408 RESID 92 (K): H 7.599 7.599 7.461 0.138 RESID 93 (L): N 120.752 120.752 121.645 -0.893 RESID 93 (L): HA 3.983 3.983 3.887 0.096 RESID 93 (L): C 181.269 181.269 179.284 1.985 RESID 93 (L): CA 58.000 58.000 58.104 -0.104 RESID 93 (L): CB 42.339 42.339 41.643 0.696 RESID 93 (L): H 8.351 8.351 8.165 0.186 RESID 94 (Y): N 122.311 122.311 119.900 2.411 RESID 94 (Y): HA 4.136 4.136 4.100 0.036 RESID 94 (Y): C 176.789 176.789 177.357 -0.568 RESID 94 (Y): CA 61.300 61.300 61.364 -0.064 RESID 94 (Y): CB 38.578 38.578 38.427 0.151 RESID 94 (Y): H 8.290 8.290 8.800 -0.510 RESID 95 (K): N 117.851 117.851 119.016 -1.165 RESID 95 (K): HA 3.426 3.426 3.472 -0.046 RESID 95 (K): C 180.684 180.684 178.749 1.935 RESID 95 (K): CA 59.379 59.379 59.787 -0.408 RESID 95 (K): CB 31.248 31.248 32.213 -0.965 RESID 95 (K): H 8.180 8.180 8.048 0.132 RESID 96 (H): N 117.611 117.611 117.936 -0.325 RESID 96 (H): HA 4.213 4.213 4.221 -0.008 RESID 96 (H): C 178.266 178.266 177.543 0.723 RESID 96 (H): CA 59.274 59.274 59.733 -0.459 RESID 96 (H): CB 30.203 30.203 29.434 0.769 RESID 96 (H): H 8.049 8.049 8.133 -0.084 RESID 97 (A): N 122.617 122.617 122.292 0.325 RESID 97 (A): HA 4.091 4.091 4.073 0.018 RESID 97 (A): C 181.352 181.352 179.410 1.942 RESID 97 (A): CA 54.645 54.645 55.048 -0.403 RESID 97 (A): CB 17.769 17.769 18.303 -0.534 RESID 97 (A): H 8.104 8.104 8.112 -0.008 RESID 98 (I): N 111.626 111.626 118.496 -6.870 RESID 98 (I): HA 4.109 4.109 3.706 0.403 RESID 98 (I): C 178.561 178.561 177.984 0.577 RESID 98 (I): CA 62.730 62.730 64.312 -1.582 RESID 98 (I): CB 37.646 37.646 38.108 -0.462 RESID 98 (I): H 7.636 7.636 7.877 -0.241 RESID 99 (K): N 124.158 124.158 119.367 4.791 RESID 99 (K): HA 4.045 4.045 3.966 0.079 RESID 99 (K): C 179.111 179.111 178.414 0.697 RESID 99 (K): CA 59.070 59.070 58.101 0.969 RESID 99 (K): CB 32.172 32.172 31.645 0.527 RESID 99 (K): H 7.359 7.359 7.896 -0.537 RESID 100 (K): N 118.333 118.333 119.773 -1.440 RESID 100 (K): HA 4.143 4.143 4.087 0.056 RESID 100 (K): C 179.111 179.111 178.223 0.888 RESID 100 (K): CA 57.212 57.212 58.659 -1.447 RESID 100 (K): CB 31.742 31.742 32.618 -0.876 RESID 100 (K): H 7.937 7.937 7.824 0.113 RESID 101 (R): N 121.125 121.125 117.598 3.527 RESID 101 (R): HA 4.129 4.129 4.215 -0.086 RESID 101 (R): C 178.541 178.541 177.082 1.459 RESID 101 (R): CA 58.166 58.166 56.387 1.779 RESID 101 (R): CB 30.591 30.591 30.153 0.438 RESID 101 (R): H 7.895 7.895 7.646 0.249 RESID 102 (Q): N 119.756 119.756 115.595 4.161 RESID 102 (Q): HA 4.207 4.207 3.907 0.300 RESID 102 (Q): C 178.129 178.129 174.238 3.891 RESID 102 (Q): CA 56.912 56.912 57.673 -0.761 RESID 102 (Q): CB 28.921 28.921 28.001 0.920 RESID 102 (Q): H 8.167 8.167 7.863 0.304 RESID 103 (E): N 120.553 120.553 117.876 2.677 RESID 103 (E): HA 4.200 4.200 4.579 -0.379 RESID 103 (E): C 178.286 178.286 174.977 3.309 RESID 103 (E): CA 57.505 57.505 55.488 2.017 RESID 103 (E): CB 29.924 29.924 29.543 0.381 RESID 103 (E): H 8.189 8.189 8.239 -0.050 RESID 104 (S): N 115.381 115.381 118.923 -3.542 RESID 104 (S): HA 4.431 4.431 4.506 -0.075 RESID 104 (S): C 175.750 175.750 174.740 1.010 RESID 104 (S): CA 59.154 59.154 58.630 0.524 RESID 104 (S): CB 63.456 63.456 64.139 -0.683 RESID 104 (S): H 8.099 8.099 8.254 -0.155 RESID 105 (Q): N 121.635 121.635 119.236 2.399 RESID 105 (Q): HA 4.335 4.335 4.080 0.255 RESID 105 (Q): C 177.008 177.008 174.874 2.134 RESID 105 (Q): CA 56.053 56.053 57.712 -1.659 RESID 105 (Q): CB 29.128 29.128 28.064 1.064 RESID 105 (Q): H 8.170 8.170 8.531 -0.361 RESID 106 (Q): N 120.850 120.850 115.527 5.323 RESID 106 (Q): HA 4.331 4.331 4.446 -0.115 RESID 106 (Q): C 176.713 176.713 174.232 2.481 RESID 106 (Q): CA 55.951 55.951 54.594 1.357 RESID 106 (Q): CB 29.254 29.254 31.432 -2.178 RESID 106 (Q): H 8.281 8.281 7.436 0.845 RESID 107 (N): N 120.271 120.271 117.522 2.749 RESID 107 (N): HA 4.790 4.790 4.849 -0.059 RESID 107 (N): C 175.337 175.337 175.785 -0.448 RESID 107 (N): CA 53.353 53.353 53.763 -0.410 RESID 107 (N): CB 39.094 39.094 39.186 -0.092 RESID 107 (N): H 8.434 8.434 8.471 -0.037 N HA C CA CB H RESID 3 (L): 0.763 -0.015 0.611 -0.009 0.017 -0.056 RESID 4 (G): 0.659 ----- -0.190 -0.350 ----- -0.230 RESID 5 (S): -1.700 0.208 0.204 -0.476 0.780 0.375 RESID 6 (L): -1.587 0.396 1.318 -0.820 4.265 -0.182 RESID 7 (D): -3.153 0.138 -0.924 -1.465 -2.035 0.241 RESID 8 (Q): -0.933 0.061 1.234 0.382 -0.219 -0.028 RESID 9 (K): 2.035 0.096 1.477 -0.673 -0.218 -0.515 RESID 10 (T): 1.111 -0.210 0.756 1.109 -1.133 0.765 RESID 11 (F): 1.066 -0.196 0.568 1.225 0.213 0.499 RESID 12 (S): -1.512 -0.011 1.031 0.428 0.045 0.086 RESID 13 (I): 1.397 -0.050 1.730 -0.048 0.223 -0.330 RESID 14 (C): -0.357 0.038 0.223 0.713 0.824 0.189 RESID 15 (K): -0.364 -0.686 2.180 0.122 0.024 0.600 RESID 16 (E): 0.943 0.059 1.736 0.626 -0.383 -0.028 RESID 17 (R): -0.154 0.146 1.052 -0.000 -0.188 0.339 RESID 18 (M): -3.535 -0.020 1.614 0.293 0.081 -0.261 RESID 19 (R): 1.868 -0.113 -0.033 -0.236 -0.325 -0.376 RESID 20 (P): ----- 0.204 ----- 0.802 0.987 ----- RESID 21 (V): -5.970 0.595 -0.243 -1.304 0.225 -0.424 RESID 22 (K): -0.116 -0.052 0.549 -0.140 0.102 0.173 RESID 23 (A): -0.532 -0.089 1.791 0.577 -0.089 0.139 RESID 24 (A): -0.784 0.010 0.801 0.095 -0.351 -0.487 RESID 25 (L): -1.281 -0.371 0.395 -0.154 -0.886 -0.751 RESID 26 (K): -2.322 0.031 0.731 -0.258 -0.104 -0.262 RESID 27 (Q): -1.952 0.195 1.133 -1.948 1.469 -0.569 RESID 28 (L): 4.915 -0.198 -0.472 1.992 0.579 -0.136 RESID 29 (D): -3.479 0.269 0.331 -2.494 0.497 0.269 RESID 30 (R): -0.359 -0.112 -0.246 0.592 -0.470 -0.433 RESID 31 (P): ----- -0.542 ----- 0.699 -0.477 ----- RESID 32 (E): 0.094 -0.153 1.479 0.362 -0.186 0.071 RESID 33 (K): 3.261 -0.527 1.651 1.573 -0.362 -0.032 RESID 34 (G): 1.079 ----- 1.165 -0.145 ----- 0.516 RESID 35 (L): 1.183 -0.185 2.275 0.907 -0.787 0.001 RESID 36 (S): 3.048 -0.068 0.312 -0.232 0.771 0.611 RESID 37 (E): -1.246 0.057 1.254 1.330 -0.171 0.091 RESID 38 (R): -0.965 -0.058 1.651 0.719 -0.201 0.076 RESID 39 (E): 1.379 0.011 1.357 -0.562 1.721 -0.214 RESID 40 (Q): 3.447 -0.104 1.327 1.124 0.402 1.138 RESID 41 (L): -0.772 0.113 1.642 0.632 -0.353 0.424 RESID 42 (E): 0.889 0.351 0.738 -1.222 -0.639 -0.065 RESID 43 (H): 1.553 0.146 1.446 -0.341 -0.636 0.020 RESID 44 (T): 2.004 -0.212 2.391 0.473 0.634 0.185 RESID 45 (R): 0.783 -0.352 0.372 2.417 2.034 0.490 RESID 46 (Q): -3.874 -0.062 2.505 0.582 -0.614 0.141 RESID 47 (C): -0.676 -0.049 0.312 -0.458 -0.336 -0.428 RESID 48 (L): -1.043 0.092 0.759 -0.431 0.119 0.191 RESID 49 (I): 3.397 -0.129 0.361 1.036 0.611 -0.008 RESID 50 (K): -1.369 0.056 2.369 0.445 0.232 -0.125 RESID 51 (I): -0.345 -0.179 0.556 0.091 1.139 -0.604 RESID 52 (G): 1.762 ----- 3.051 0.622 ----- 0.931 RESID 53 (D): 0.771 0.074 2.267 0.217 -1.694 1.003 RESID 54 (H): 2.789 0.121 0.780 0.765 1.675 -0.319 RESID 55 (I): 1.024 -0.335 0.489 2.144 -0.244 0.027 RESID 56 (T): -0.500 -0.078 3.325 0.619 0.196 0.385 RESID 57 (E): 0.215 -0.054 2.389 0.174 0.112 -0.783 RESID 58 (C): 0.356 -0.034 0.704 -0.003 -0.312 0.757 RESID 59 (L): -3.091 0.066 0.103 -0.004 0.549 -0.478 RESID 60 (K): 0.242 0.131 0.560 -0.298 0.422 -0.450 RESID 61 (E): -1.924 -0.075 -0.368 -0.677 -0.063 -0.170 RESID 62 (Y): 0.005 0.130 -0.131 -0.685 1.349 0.260 RESID 63 (T): -4.581 0.109 1.306 -0.550 0.950 -0.073 RESID 64 (N): 2.273 0.053 1.189 0.609 0.279 -0.190 RESID 65 (P): ----- -0.102 ----- 0.354 0.226 ----- RESID 66 (E): -1.689 0.054 1.330 -0.458 0.043 -0.519 RESID 67 (Q): 2.321 0.228 0.386 -0.194 0.853 -0.489 RESID 68 (I): 1.590 -0.399 0.156 1.363 1.320 -0.509 RESID 69 (K): -2.555 -0.113 1.314 0.422 0.205 -0.284 RESID 70 (Q): -1.713 -0.204 1.073 -0.787 0.415 -0.514 RESID 71 (W): -0.946 -0.256 -0.079 1.598 -1.143 -0.291 RESID 72 (R): 3.470 -0.037 0.050 0.807 0.127 0.287 RESID 73 (K): -1.345 -0.073 0.687 0.173 -0.415 -0.401 RESID 74 (N): -3.621 -0.318 0.190 -0.415 -0.121 -0.255 RESID 75 (L): -1.839 0.050 1.660 -0.048 -0.466 0.210 RESID 76 (W): -1.092 0.366 1.714 0.966 -0.333 0.631 RESID 77 (I): 3.031 0.102 3.157 0.596 -0.828 0.149 RESID 78 (F): 3.657 -0.199 -0.286 1.297 -0.659 0.494 RESID 79 (V): -1.187 -0.261 0.629 1.136 0.641 -0.099 RESID 80 (S): -0.372 0.007 0.563 -0.217 0.003 -0.148 RESID 81 (K): 1.040 -0.006 0.075 -1.084 -2.258 0.069 RESID 82 (F): -1.296 -0.327 0.209 0.759 0.899 0.280 RESID 83 (T): -1.695 0.280 0.131 -0.782 -0.104 0.262 RESID 84 (E): -2.311 0.102 1.484 -0.699 -0.258 -0.351 RESID 85 (F): -0.057 0.261 0.507 -0.548 2.468 0.445 RESID 86 (D): -5.938 0.073 -0.373 -1.982 0.187 -0.006 RESID 87 (A): -3.059 0.047 1.072 0.449 1.253 -0.015 RESID 88 (R): -0.525 -0.007 1.159 0.183 -0.098 -0.405 RESID 89 (K): 1.632 -0.142 0.580 -0.067 0.271 0.048 RESID 90 (L): -2.316 -0.016 0.313 -0.476 0.557 -0.327 RESID 91 (H): -0.177 0.380 0.905 -0.824 -0.276 -0.281 RESID 92 (K): -1.407 -0.358 1.153 0.579 0.408 0.138 RESID 93 (L): -0.893 0.096 1.985 -0.104 0.696 0.186 RESID 94 (Y): 2.411 0.036 -0.568 -0.064 0.151 -0.510 RESID 95 (K): -1.165 -0.046 1.935 -0.408 -0.965 0.132 RESID 96 (H): -0.325 -0.008 0.723 -0.459 0.769 -0.084 RESID 97 (A): 0.325 0.018 1.942 -0.403 -0.534 -0.008 RESID 98 (I): -6.870 0.403 0.577 -1.582 -0.462 -0.241 RESID 99 (K): 4.791 0.079 0.697 0.969 0.527 -0.537 RESID 100 (K): -1.440 0.056 0.888 -1.447 -0.876 0.113 RESID 101 (R): 3.527 -0.086 1.459 1.779 0.438 0.249 RESID 102 (Q): 4.161 0.300 3.891 -0.761 0.920 0.304 RESID 103 (E): 2.677 -0.379 3.309 2.017 0.381 -0.050 RESID 104 (S): -3.542 -0.075 1.010 0.524 -0.683 -0.155 RESID 105 (Q): 2.399 0.255 2.134 -1.659 1.064 -0.361 RESID 106 (Q): 5.323 -0.115 2.481 1.357 -2.178 0.845 RESID 107 (N): 2.749 -0.059 -0.448 -0.410 -0.092 -0.037 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 102 Average Difference: 0.083 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 109 Average Difference: 0.011 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 103 Average Difference: -1.020 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 106 Average Difference: -0.114 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 103 Average Difference: -0.121 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 102 Average Difference: 0.000 +/- 0.394 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 5.012 -0.567 RESID 2 (P): C 178.089 178.089 176.306 1.783 RESID 2 (P): CA 63.306 63.306 62.556 0.750 RESID 2 (P): CB 32.468 32.468 32.755 -0.287 RESID 3 (L): N 122.239 122.239 118.301 3.938 RESID 3 (L): HA 4.297 4.297 4.751 -0.454 RESID 3 (L): C 178.876 178.876 176.524 2.352 RESID 3 (L): CA 55.529 55.529 53.712 1.817 RESID 3 (L): CB 42.150 42.150 42.967 -0.817 RESID 3 (L): H 8.522 8.522 8.099 0.423 RESID 4 (G): N 109.572 109.572 108.335 1.237 RESID 4 (G): C 174.630 174.630 173.855 0.775 RESID 4 (G): CA 45.333 45.333 44.760 0.573 RESID 4 (G): H 8.349 8.349 8.243 0.106 RESID 5 (S): N 115.481 115.481 115.511 -0.030 RESID 5 (S): HA 4.513 4.513 4.584 -0.071 RESID 5 (S): C 174.667 174.667 174.659 0.008 RESID 5 (S): CA 57.801 57.801 58.083 -0.282 RESID 5 (S): CB 64.536 64.536 63.994 0.542 RESID 5 (S): H 8.119 8.119 8.244 -0.125 RESID 6 (L): N 121.895 121.895 123.667 -1.772 RESID 6 (L): HA 4.654 4.654 4.271 0.383 RESID 6 (L): C 177.932 177.932 176.599 1.333 RESID 6 (L): CA 53.922 53.922 55.081 -1.159 RESID 6 (L): CB 44.606 44.606 42.275 2.331 RESID 6 (L): H 8.319 8.319 8.103 0.216 RESID 7 (D): N 121.978 121.978 122.777 -0.799 RESID 7 (D): HA 4.606 4.606 4.570 0.036 RESID 7 (D): C 176.477 176.477 176.750 -0.273 RESID 7 (D): CA 53.218 53.218 54.164 -0.946 RESID 7 (D): CB 40.958 40.958 41.818 -0.860 RESID 7 (D): H 8.318 8.318 8.206 0.112 RESID 8 (Q): N 119.885 119.885 120.899 -1.014 RESID 8 (Q): HA 4.086 4.086 4.090 -0.004 RESID 8 (Q): C 179.710 179.710 178.007 1.703 RESID 8 (Q): CA 59.825 59.825 59.864 -0.039 RESID 8 (Q): CB 28.484 28.484 28.756 -0.272 RESID 8 (Q): H 8.746 8.746 8.712 0.034 RESID 9 (K): N 120.863 120.863 120.247 0.616 RESID 9 (K): HA 4.197 4.197 4.154 0.043 RESID 9 (K): C 180.333 180.333 179.188 1.145 RESID 9 (K): CA 59.374 59.374 59.547 -0.173 RESID 9 (K): CB 31.957 31.957 31.424 0.533 RESID 9 (K): H 8.454 8.454 8.676 -0.222 RESID 10 (T): N 118.654 118.654 115.821 2.833 RESID 10 (T): HA 3.985 3.985 4.197 -0.212 RESID 10 (T): C 177.904 177.904 176.600 1.304 RESID 10 (T): CA 67.618 67.618 67.369 0.249 RESID 10 (T): CB 67.523 67.523 68.482 -0.959 RESID 10 (T): H 8.531 8.531 8.156 0.375 RESID 11 (F): N 123.876 123.876 122.594 1.282 RESID 11 (F): HA 3.994 3.994 4.244 -0.250 RESID 11 (F): C 177.676 177.676 176.879 0.797 RESID 11 (F): CA 63.219 63.219 60.950 2.269 RESID 11 (F): CB 39.346 39.346 39.106 0.240 RESID 11 (F): H 9.296 9.296 8.607 0.689 RESID 12 (S): N 114.219 114.219 116.748 -2.529 RESID 12 (S): HA 4.151 4.151 3.945 0.206 RESID 12 (S): C 177.922 177.922 176.882 1.040 RESID 12 (S): CA 62.899 62.899 62.247 0.652 RESID 12 (S): CB 63.194 63.194 63.136 0.058 RESID 12 (S): H 8.306 8.306 8.383 -0.077 RESID 13 (I): N 123.613 123.613 122.336 1.277 RESID 13 (I): HA 3.837 3.837 3.615 0.222 RESID 13 (I): C 179.563 179.563 177.642 1.921 RESID 13 (I): CA 65.100 65.100 65.169 -0.069 RESID 13 (I): CB 38.310 38.310 37.934 0.376 RESID 13 (I): H 7.897 7.897 8.247 -0.350 RESID 14 (C): N 118.125 118.125 118.770 -0.645 RESID 14 (C): HA 3.551 3.551 3.581 -0.030 RESID 14 (C): C 176.010 176.010 175.938 0.072 RESID 14 (C): CA 64.572 64.572 63.898 0.674 RESID 14 (C): CB 26.721 26.721 26.058 0.663 RESID 14 (C): H 8.329 8.329 8.058 0.271 RESID 15 (K): N 118.532 118.532 118.748 -0.216 RESID 15 (K): HA 3.149 3.149 3.890 -0.741 RESID 15 (K): C 179.846 179.846 178.102 1.744 RESID 15 (K): CA 59.732 59.732 59.422 0.310 RESID 15 (K): CB 32.092 32.092 31.929 0.163 RESID 15 (K): H 8.025 8.025 7.594 0.431 RESID 16 (E): N 118.138 118.138 117.020 1.118 RESID 16 (E): HA 4.027 4.027 4.056 -0.029 RESID 16 (E): C 180.959 180.959 178.718 2.241 RESID 16 (E): CA 59.142 59.142 58.189 0.953 RESID 16 (E): CB 29.113 29.113 29.735 -0.622 RESID 16 (E): H 7.403 7.403 7.506 -0.103 RESID 17 (R): N 117.969 117.969 119.346 -1.377 RESID 17 (R): HA 4.063 4.063 3.965 0.098 RESID 17 (R): C 179.544 179.544 178.511 1.033 RESID 17 (R): CA 58.155 58.155 58.282 -0.128 RESID 17 (R): CB 29.967 29.967 30.281 -0.314 RESID 17 (R): H 8.325 8.325 7.878 0.447 RESID 18 (M): N 113.332 113.332 118.814 -5.482 RESID 18 (M): HA 4.561 4.561 4.377 0.184 RESID 18 (M): C 176.890 176.890 175.423 1.467 RESID 18 (M): CA 53.377 53.377 54.672 -1.295 RESID 18 (M): CB 29.724 29.724 30.689 -0.965 RESID 18 (M): H 7.718 7.718 7.809 -0.091 RESID 19 (R): N 123.288 123.288 121.268 2.020 RESID 19 (R): HA 4.151 4.151 4.272 -0.121 RESID 19 (R): C 176.556 176.556 176.176 0.380 RESID 19 (R): CA 61.133 61.133 60.709 0.424 RESID 19 (R): CB 28.258 28.258 28.644 -0.386 RESID 19 (R): H 7.152 7.152 7.708 -0.556 RESID 20 (P): HA 4.343 4.343 4.264 0.079 RESID 20 (P): CA 65.997 65.997 64.496 1.501 RESID 20 (P): CB 31.840 31.840 31.262 0.578 RESID 21 (V): N 105.802 105.802 109.619 -3.817 RESID 21 (V): HA 4.821 4.821 4.423 0.398 RESID 21 (V): C 176.261 176.261 175.811 0.450 RESID 21 (V): CA 59.103 59.103 60.304 -1.201 RESID 21 (V): CB 30.856 30.856 31.477 -0.621 RESID 21 (V): H 7.352 7.352 7.454 -0.102 RESID 22 (K): N 122.802 122.802 123.233 -0.431 RESID 22 (K): HA 3.764 3.764 3.909 -0.145 RESID 22 (K): C 178.758 178.758 178.114 0.644 RESID 22 (K): CA 60.332 60.332 59.904 0.428 RESID 22 (K): CB 32.214 32.214 32.252 -0.038 RESID 22 (K): H 7.640 7.640 7.521 0.119 RESID 23 (A): N 120.067 120.067 121.259 -1.192 RESID 23 (A): HA 4.075 4.075 4.079 -0.004 RESID 23 (A): C 180.998 180.998 179.313 1.685 RESID 23 (A): CA 55.159 55.159 55.193 -0.034 RESID 23 (A): CB 17.914 17.914 17.955 -0.041 RESID 23 (A): H 8.571 8.571 8.504 0.067 RESID 24 (A): N 121.068 121.068 120.558 0.510 RESID 24 (A): HA 4.162 4.162 4.052 0.110 RESID 24 (A): C 180.271 180.271 179.675 0.596 RESID 24 (A): CA 54.756 54.756 54.524 0.232 RESID 24 (A): CB 18.193 18.193 18.211 -0.018 RESID 24 (A): H 7.320 7.320 7.961 -0.641 RESID 25 (L): N 117.214 117.214 119.227 -2.013 RESID 25 (L): HA 3.711 3.711 3.871 -0.160 RESID 25 (L): C 179.524 179.524 179.043 0.481 RESID 25 (L): CA 57.951 57.951 57.887 0.064 RESID 25 (L): CB 40.630 40.630 41.845 -1.215 RESID 25 (L): H 7.698 7.698 8.400 -0.702 RESID 26 (K): N 116.336 116.336 117.021 -0.685 RESID 26 (K): HA 4.163 4.163 4.129 0.034 RESID 26 (K): C 179.308 179.308 179.075 0.233 RESID 26 (K): CA 58.414 58.414 58.776 -0.362 RESID 26 (K): CB 32.166 32.166 32.498 -0.333 RESID 26 (K): H 7.675 7.675 7.847 -0.172 RESID 27 (Q): N 116.118 116.118 119.415 -3.297 RESID 27 (Q): HA 4.275 4.275 4.119 0.156 RESID 27 (Q): C 178.679 178.679 177.824 0.855 RESID 27 (Q): CA 56.807 56.807 57.927 -1.120 RESID 27 (Q): CB 30.020 30.020 28.401 1.619 RESID 27 (Q): H 7.520 7.520 8.243 -0.723 RESID 28 (L): N 121.335 121.335 118.390 2.945 RESID 28 (L): HA 4.153 4.153 4.324 -0.171 RESID 28 (L): C 178.168 178.168 178.523 -0.355 RESID 28 (L): CA 58.042 58.042 56.530 1.512 RESID 28 (L): CB 41.911 41.911 41.286 0.625 RESID 28 (L): H 7.506 7.506 7.678 -0.172 RESID 29 (D): N 117.486 117.486 120.236 -2.750 RESID 29 (D): HA 4.914 4.914 4.562 0.352 RESID 29 (D): C 176.772 176.772 176.690 0.082 RESID 29 (D): CA 54.126 54.126 57.150 -3.024 RESID 29 (D): CB 42.715 42.715 41.678 1.037 RESID 29 (D): H 8.120 8.120 7.596 0.524 RESID 30 (R): N 119.107 119.107 116.110 2.997 RESID 30 (R): HA 4.761 4.761 4.693 0.068 RESID 30 (R): C 173.824 173.824 173.383 0.441 RESID 30 (R): CA 53.231 53.231 54.075 -0.844 RESID 30 (R): CB 31.311 31.311 32.973 -1.662 RESID 30 (R): H 7.701 7.701 7.494 0.207 RESID 31 (P): HA 4.266 4.266 4.572 -0.306 RESID 31 (P): CA 62.945 62.945 62.661 0.284 RESID 31 (P): CB 32.014 32.014 32.216 -0.202 RESID 32 (E): N 122.391 122.391 121.296 1.095 RESID 32 (E): HA 4.188 4.188 4.240 -0.052 RESID 32 (E): C 177.401 177.401 176.416 0.985 RESID 32 (E): CA 56.389 56.389 56.757 -0.368 RESID 32 (E): CB 30.188 30.188 30.399 -0.211 RESID 32 (E): H 8.454 8.454 8.285 0.169 RESID 33 (K): N 123.127 123.127 118.550 4.577 RESID 33 (K): HA 4.176 4.176 4.500 -0.324 RESID 33 (K): C 178.482 178.482 176.551 1.931 RESID 33 (K): CA 57.127 57.127 56.241 0.886 RESID 33 (K): CB 32.640 32.640 33.738 -1.098 RESID 33 (K): H 8.338 8.338 8.296 0.042 RESID 34 (G): N 109.507 109.507 109.068 0.439 RESID 34 (G): C 175.475 175.475 174.160 1.315 RESID 34 (G): CA 45.318 45.318 45.426 -0.108 RESID 34 (G): H 8.643 8.643 8.145 0.498 RESID 35 (L): N 120.392 120.392 119.097 1.295 RESID 35 (L): HA 4.515 4.515 4.826 -0.311 RESID 35 (L): C 178.797 178.797 176.022 2.775 RESID 35 (L): CA 54.449 54.449 53.640 0.809 RESID 35 (L): CB 43.116 43.116 44.741 -1.625 RESID 35 (L): H 7.480 7.480 7.527 -0.047 RESID 36 (S): N 118.629 118.629 114.439 4.190 RESID 36 (S): HA 4.471 4.471 4.762 -0.291 RESID 36 (S): C 175.632 175.632 175.210 0.422 RESID 36 (S): CA 57.814 57.814 56.963 0.851 RESID 36 (S): CB 64.678 64.678 65.008 -0.330 RESID 36 (S): H 8.838 8.838 8.212 0.626 RESID 37 (E): N 122.722 122.722 122.071 0.651 RESID 37 (E): HA 4.014 4.014 4.032 -0.018 RESID 37 (E): C 179.976 179.976 178.693 1.283 RESID 37 (E): CA 60.578 60.578 59.606 0.972 RESID 37 (E): CB 29.349 29.349 29.688 -0.339 RESID 37 (E): H 9.018 9.018 9.031 -0.013 RESID 38 (R): N 118.418 118.418 117.553 0.865 RESID 38 (R): HA 4.113 4.113 4.360 -0.247 RESID 38 (R): C 180.212 180.212 177.975 2.237 RESID 38 (R): CA 59.448 59.448 57.330 2.118 RESID 38 (R): CB 29.807 29.807 30.145 -0.338 RESID 38 (R): H 8.509 8.509 8.300 0.209 RESID 39 (E): N 119.730 119.730 121.317 -1.587 RESID 39 (E): HA 4.090 4.090 4.054 0.036 RESID 39 (E): C 180.529 180.529 178.961 1.568 RESID 39 (E): CA 58.893 58.893 59.152 -0.259 RESID 39 (E): CB 30.557 30.557 29.030 1.527 RESID 39 (E): H 7.761 7.761 7.706 0.055 RESID 40 (Q): N 121.665 121.665 118.339 3.326 RESID 40 (Q): HA 4.044 4.044 4.109 -0.065 RESID 40 (Q): C 179.760 179.760 178.398 1.362 RESID 40 (Q): CA 59.370 59.370 58.816 0.554 RESID 40 (Q): CB 28.488 28.488 28.292 0.196 RESID 40 (Q): H 8.871 8.871 7.958 0.913 RESID 41 (L): N 121.002 121.002 120.397 0.605 RESID 41 (L): HA 4.227 4.227 4.055 0.172 RESID 41 (L): C 180.841 180.841 179.757 1.084 RESID 41 (L): CA 58.290 58.290 58.557 -0.267 RESID 41 (L): CB 41.601 41.601 41.646 -0.045 RESID 41 (L): H 8.140 8.140 7.934 0.206 RESID 42 (E): N 119.818 119.818 118.710 1.108 RESID 42 (E): HA 4.234 4.234 4.064 0.170 RESID 42 (E): C 179.603 179.603 179.078 0.525 RESID 42 (E): CA 58.910 58.910 59.177 -0.267 RESID 42 (E): CB 28.967 28.967 29.366 -0.399 RESID 42 (E): H 7.894 7.894 7.788 0.106 RESID 43 (H): N 119.964 119.964 120.296 -0.332 RESID 43 (H): HA 4.421 4.421 4.238 0.183 RESID 43 (H): C 179.140 179.140 177.500 1.640 RESID 43 (H): CA 59.813 59.813 60.309 -0.497 RESID 43 (H): CB 29.444 29.444 30.189 -0.745 RESID 43 (H): H 8.437 8.437 8.767 -0.330 RESID 44 (T): N 117.768 117.768 116.296 1.472 RESID 44 (T): HA 3.884 3.884 4.085 -0.201 RESID 44 (T): C 179.008 179.008 176.726 2.282 RESID 44 (T): CA 67.603 67.603 67.532 0.071 RESID 44 (T): CB 68.981 68.981 68.486 0.495 RESID 44 (T): H 8.589 8.589 8.544 0.045 RESID 45 (R): N 121.750 121.750 121.456 0.294 RESID 45 (R): HA 3.879 3.879 4.170 -0.291 RESID 45 (R): C 178.817 178.817 178.862 -0.045 RESID 45 (R): CA 60.859 60.859 59.528 1.331 RESID 45 (R): CB 30.716 30.716 29.639 1.077 RESID 45 (R): H 8.255 8.255 7.804 0.451 RESID 46 (Q): N 116.576 116.576 119.402 -2.826 RESID 46 (Q): HA 4.024 4.024 4.097 -0.073 RESID 46 (Q): C 181.018 181.018 178.664 2.354 RESID 46 (Q): CA 59.575 59.575 58.894 0.681 RESID 46 (Q): CB 27.755 27.755 28.307 -0.552 RESID 46 (Q): H 8.328 8.328 8.330 -0.002 RESID 47 (C): N 118.569 118.569 119.221 -0.652 RESID 47 (C): HA 4.083 4.083 4.212 -0.129 RESID 47 (C): C 177.244 177.244 177.271 -0.027 RESID 47 (C): CA 64.104 64.104 63.697 0.407 RESID 47 (C): CB 27.063 27.063 26.879 0.184 RESID 47 (C): H 8.029 8.029 8.408 -0.379 RESID 48 (L): N 119.873 119.873 121.780 -1.907 RESID 48 (L): HA 4.069 4.069 3.995 0.074 RESID 48 (L): C 179.839 179.839 179.140 0.699 RESID 48 (L): CA 58.313 58.313 58.752 -0.439 RESID 48 (L): CB 42.225 42.225 42.125 0.100 RESID 48 (L): H 8.539 8.539 8.526 0.013 RESID 49 (I): N 119.523 119.523 116.321 3.202 RESID 49 (I): HA 3.970 3.970 4.060 -0.090 RESID 49 (I): C 178.188 178.188 177.852 0.336 RESID 49 (I): CA 66.211 66.211 65.383 0.828 RESID 49 (I): CB 37.995 37.995 37.600 0.395 RESID 49 (I): H 8.516 8.516 8.257 0.259 RESID 50 (K): N 118.622 118.622 120.586 -1.964 RESID 50 (K): HA 4.193 4.193 4.181 0.012 RESID 50 (K): C 181.391 181.391 179.555 1.836 RESID 50 (K): CA 59.547 59.547 59.978 -0.431 RESID 50 (K): CB 32.590 32.590 32.290 0.300 RESID 50 (K): H 7.522 7.522 7.971 -0.449 RESID 51 (I): N 119.288 119.288 120.564 -1.276 RESID 51 (I): HA 3.449 3.449 3.574 -0.125 RESID 51 (I): C 178.384 178.384 177.657 0.727 RESID 51 (I): CA 65.767 65.767 65.790 -0.023 RESID 51 (I): CB 38.980 38.980 37.882 1.098 RESID 51 (I): H 8.107 8.107 8.595 -0.488 RESID 52 (G): N 108.211 108.211 106.847 1.364 RESID 52 (G): C 178.168 178.168 175.605 2.563 RESID 52 (G): CA 47.064 47.064 46.696 0.368 RESID 52 (G): H 9.224 9.224 8.163 1.061 RESID 53 (D): N 124.013 124.013 123.612 0.401 RESID 53 (D): HA 4.534 4.534 4.487 0.047 RESID 53 (D): C 179.976 179.976 178.558 1.418 RESID 53 (D): CA 57.628 57.628 57.605 0.023 RESID 53 (D): CB 39.282 39.282 40.568 -1.286 RESID 53 (D): H 9.091 9.091 8.491 0.600 RESID 54 (H): N 121.598 121.598 119.731 1.867 RESID 54 (H): HA 4.406 4.406 4.541 -0.135 RESID 54 (H): C 178.982 178.982 178.112 0.870 RESID 54 (H): CA 60.460 60.460 59.530 0.930 RESID 54 (H): CB 31.567 31.567 29.719 1.848 RESID 54 (H): H 7.664 7.664 8.060 -0.396 RESID 55 (I): N 121.892 121.892 120.849 1.043 RESID 55 (I): HA 3.184 3.184 3.468 -0.284 RESID 55 (I): C 178.188 178.188 177.525 0.663 RESID 55 (I): CA 67.677 67.677 65.574 2.103 RESID 55 (I): CB 37.244 37.244 37.391 -0.147 RESID 55 (I): H 8.255 8.255 8.399 -0.144 RESID 56 (T): N 115.458 115.458 116.346 -0.888 RESID 56 (T): HA 3.759 3.759 3.864 -0.105 RESID 56 (T): C 180.195 180.195 176.691 3.504 RESID 56 (T): CA 67.551 67.551 67.212 0.339 RESID 56 (T): CB 68.756 68.756 68.317 0.439 RESID 56 (T): H 8.047 8.047 7.788 0.259 RESID 57 (E): N 121.544 121.544 120.820 0.724 RESID 57 (E): HA 3.954 3.954 3.936 0.018 RESID 57 (E): C 180.979 180.979 178.145 2.834 RESID 57 (E): CA 59.379 59.379 59.097 0.282 RESID 57 (E): CB 28.740 28.740 29.504 -0.764 RESID 57 (E): H 7.591 7.591 8.105 -0.514 RESID 58 (C): N 118.970 118.970 116.564 2.406 RESID 58 (C): HA 3.940 3.940 4.045 -0.105 RESID 58 (C): C 178.089 178.089 177.368 0.721 RESID 58 (C): CA 63.222 63.222 62.173 1.049 RESID 58 (C): CB 26.562 26.562 27.447 -0.885 RESID 58 (C): H 8.206 8.206 7.463 0.743 RESID 59 (L): N 116.873 116.873 121.369 -4.496 RESID 59 (L): HA 4.251 4.251 3.981 0.270 RESID 59 (L): C 179.033 179.033 178.537 0.496 RESID 59 (L): CA 56.039 56.039 57.747 -1.708 RESID 59 (L): CB 41.037 41.037 41.745 -0.709 RESID 59 (L): H 7.726 7.726 8.171 -0.445 RESID 60 (K): N 117.911 117.911 116.410 1.501 RESID 60 (K): HA 4.131 4.131 4.075 0.056 RESID 60 (K): C 177.912 177.912 177.068 0.844 RESID 60 (K): CA 58.537 58.537 58.134 0.403 RESID 60 (K): CB 32.390 32.390 31.672 0.718 RESID 60 (K): H 7.298 7.298 7.679 -0.381 RESID 61 (E): N 115.507 115.507 118.380 -2.873 RESID 61 (E): HA 3.889 3.889 3.924 -0.035 RESID 61 (E): C 176.576 176.576 176.956 -0.380 RESID 61 (E): CA 57.051 57.051 57.809 -0.758 RESID 61 (E): CB 29.734 29.734 29.681 0.053 RESID 61 (E): H 7.084 7.084 7.362 -0.278 RESID 62 (Y): N 118.581 118.581 118.168 0.413 RESID 62 (Y): HA 4.706 4.706 4.594 0.112 RESID 62 (Y): C 175.935 175.935 176.920 -0.985 RESID 62 (Y): CA 57.147 57.147 57.511 -0.364 RESID 62 (Y): CB 40.385 40.385 38.393 1.992 RESID 62 (Y): H 7.387 7.387 7.288 0.099 RESID 63 (T): N 109.064 109.064 117.857 -8.793 RESID 63 (T): HA 4.507 4.507 4.125 0.382 RESID 63 (T): C 175.888 175.888 175.213 0.675 RESID 63 (T): CA 61.684 61.684 63.761 -2.077 RESID 63 (T): CB 70.092 70.092 69.290 0.802 RESID 63 (T): H 8.471 8.471 8.476 -0.005 RESID 64 (N): N 123.204 123.204 120.633 2.571 RESID 64 (N): HA 5.171 5.171 4.830 0.341 RESID 64 (N): C 175.495 175.495 175.236 0.259 RESID 64 (N): CA 51.137 51.137 52.365 -1.228 RESID 64 (N): CB 39.680 39.680 38.804 0.875 RESID 64 (N): H 7.993 7.993 8.436 -0.443 RESID 65 (P): HA 4.270 4.270 4.396 -0.126 RESID 65 (P): CA 65.692 65.692 65.542 0.150 RESID 65 (P): CB 32.399 32.399 32.127 0.272 RESID 66 (E): N 118.060 118.060 120.074 -2.014 RESID 66 (E): HA 4.132 4.132 4.087 0.045 RESID 66 (E): C 180.409 180.409 179.018 1.391 RESID 66 (E): CA 59.374 59.374 59.770 -0.396 RESID 66 (E): CB 28.803 28.803 28.077 0.726 RESID 66 (E): H 8.297 8.297 8.834 -0.537 RESID 67 (Q): N 120.531 120.531 118.708 1.823 RESID 67 (Q): HA 4.167 4.167 3.984 0.183 RESID 67 (Q): C 179.072 179.072 178.701 0.371 RESID 67 (Q): CA 58.828 58.828 58.968 -0.140 RESID 67 (Q): CB 29.243 29.243 28.381 0.862 RESID 67 (Q): H 7.738 7.738 8.106 -0.368 RESID 68 (I): N 119.632 119.632 117.623 2.009 RESID 68 (I): HA 3.548 3.548 3.932 -0.384 RESID 68 (I): C 178.109 178.109 177.815 0.294 RESID 68 (I): CA 66.597 66.597 65.121 1.476 RESID 68 (I): CB 38.939 38.939 37.494 1.445 RESID 68 (I): H 7.956 7.956 8.205 -0.249 RESID 69 (K): N 117.236 117.236 120.197 -2.961 RESID 69 (K): HA 3.929 3.929 3.915 0.014 RESID 69 (K): C 180.271 180.271 178.762 1.509 RESID 69 (K): CA 59.921 59.921 59.735 0.186 RESID 69 (K): CB 32.607 32.607 32.124 0.483 RESID 69 (K): H 7.665 7.665 7.954 -0.289 RESID 70 (Q): N 118.748 118.748 119.588 -0.840 RESID 70 (Q): HA 3.855 3.855 3.948 -0.093 RESID 70 (Q): C 179.131 179.131 178.307 0.824 RESID 70 (Q): CA 58.252 58.252 59.205 -0.952 RESID 70 (Q): CB 28.677 28.677 28.614 0.062 RESID 70 (Q): H 7.787 7.787 8.069 -0.282 RESID 71 (W): N 118.896 118.896 119.131 -0.235 RESID 71 (W): HA 4.043 4.043 4.332 -0.289 RESID 71 (W): C 178.679 178.679 178.912 -0.233 RESID 71 (W): CA 61.949 61.949 60.242 1.707 RESID 71 (W): CB 28.244 28.244 29.405 -1.161 RESID 71 (W): H 8.374 8.374 8.645 -0.271 RESID 72 (R): N 122.698 122.698 119.431 3.267 RESID 72 (R): HA 3.819 3.819 4.032 -0.213 RESID 72 (R): C 178.561 178.561 178.697 -0.136 RESID 72 (R): CA 61.032 61.032 59.793 1.239 RESID 72 (R): CB 30.269 30.269 30.119 0.150 RESID 72 (R): H 8.808 8.808 8.457 0.351 RESID 73 (K): N 116.946 116.946 118.974 -2.028 RESID 73 (K): HA 4.180 4.180 4.276 -0.096 RESID 73 (K): C 179.622 179.622 179.059 0.563 RESID 73 (K): CA 59.535 59.535 59.688 -0.152 RESID 73 (K): CB 31.715 31.715 32.377 -0.662 RESID 73 (K): H 7.380 7.380 7.713 -0.333 RESID 74 (N): N 116.434 116.434 119.502 -3.068 RESID 74 (N): HA 4.277 4.277 4.579 -0.302 RESID 74 (N): C 178.148 178.148 177.700 0.448 RESID 74 (N): CA 55.863 55.863 56.195 -0.332 RESID 74 (N): CB 38.034 38.034 38.069 -0.035 RESID 74 (N): H 8.309 8.309 8.521 -0.212 RESID 75 (L): N 118.967 118.967 121.120 -2.153 RESID 75 (L): HA 4.125 4.125 4.196 -0.071 RESID 75 (L): C 180.251 180.251 179.067 1.184 RESID 75 (L): CA 58.827 58.827 59.079 -0.252 RESID 75 (L): CB 40.984 40.984 41.553 -0.569 RESID 75 (L): H 8.635 8.635 8.469 0.166 RESID 76 (W): N 118.544 118.544 119.168 -0.624 RESID 76 (W): HA 4.579 4.579 4.307 0.272 RESID 76 (W): C 180.900 180.900 179.267 1.633 RESID 76 (W): CA 61.416 61.416 60.327 1.089 RESID 76 (W): CB 29.098 29.098 29.553 -0.455 RESID 76 (W): H 8.006 8.006 7.480 0.526 RESID 77 (I): N 121.982 121.982 119.509 2.473 RESID 77 (I): HA 3.831 3.831 3.754 0.077 RESID 77 (I): C 181.254 181.254 177.875 3.379 RESID 77 (I): CA 66.041 66.041 65.484 0.557 RESID 77 (I): CB 37.350 37.350 38.160 -0.810 RESID 77 (I): H 8.893 8.893 8.503 0.390 RESID 78 (F): N 123.458 123.458 120.686 2.772 RESID 78 (F): HA 4.044 4.044 4.246 -0.202 RESID 78 (F): C 177.618 177.618 177.269 0.349 RESID 78 (F): CA 63.080 63.080 61.909 1.171 RESID 78 (F): CB 38.710 38.710 39.321 -0.611 RESID 78 (F): H 8.753 8.753 8.534 0.219 RESID 79 (V): N 117.726 117.726 118.059 -0.333 RESID 79 (V): HA 3.479 3.479 3.585 -0.106 RESID 79 (V): C 178.876 178.876 178.445 0.431 RESID 79 (V): CA 66.813 66.813 66.095 0.718 RESID 79 (V): CB 31.572 31.572 31.188 0.384 RESID 79 (V): H 8.232 8.232 8.242 -0.010 RESID 80 (S): N 114.568 114.568 116.099 -1.531 RESID 80 (S): HA 4.339 4.339 4.341 -0.002 RESID 80 (S): C 176.261 176.261 177.052 -0.791 RESID 80 (S): CA 61.337 61.337 61.413 -0.076 RESID 80 (S): CB 62.712 62.712 62.910 -0.198 RESID 80 (S): H 8.353 8.353 8.390 -0.037 RESID 81 (K): N 121.180 121.180 120.604 0.576 RESID 81 (K): HA 4.198 4.198 4.212 -0.014 RESID 81 (K): C 178.305 178.305 178.301 0.004 RESID 81 (K): CA 57.104 57.104 58.258 -1.154 RESID 81 (K): CB 30.659 30.659 32.195 -1.536 RESID 81 (K): H 7.481 7.481 7.607 -0.126 RESID 82 (F): N 117.950 117.950 118.087 -0.137 RESID 82 (F): HA 4.397 4.397 4.605 -0.208 RESID 82 (F): C 174.787 174.787 175.154 -0.367 RESID 82 (F): CA 58.398 58.398 57.469 0.929 RESID 82 (F): CB 38.937 38.937 38.158 0.779 RESID 82 (F): H 8.256 8.256 8.088 0.168 RESID 83 (T): N 109.995 109.995 112.017 -2.022 RESID 83 (T): HA 4.988 4.988 4.484 0.504 RESID 83 (T): C 174.138 174.138 173.452 0.686 RESID 83 (T): CA 59.609 59.609 60.416 -0.807 RESID 83 (T): CB 71.080 71.080 70.316 0.764 RESID 83 (T): H 7.665 7.665 7.575 0.090 RESID 84 (E): N 119.416 119.416 120.979 -1.563 RESID 84 (E): HA 4.395 4.395 4.325 0.070 RESID 84 (E): C 177.912 177.912 176.330 1.582 RESID 84 (E): CA 56.496 56.496 56.981 -0.485 RESID 84 (E): CB 29.522 29.522 29.932 -0.410 RESID 84 (E): H 8.409 8.409 8.622 -0.213 RESID 85 (F): N 120.265 120.265 120.708 -0.443 RESID 85 (F): HA 4.891 4.891 4.504 0.387 RESID 85 (F): C 175.809 175.809 175.456 0.353 RESID 85 (F): CA 56.109 56.109 56.977 -0.868 RESID 85 (F): CB 41.188 41.188 38.615 2.573 RESID 85 (F): H 8.210 8.210 7.402 0.808 RESID 86 (D): N 118.128 118.128 124.779 -6.651 RESID 86 (D): HA 4.736 4.736 4.560 0.176 RESID 86 (D): C 176.986 176.986 177.405 -0.419 RESID 86 (D): CA 53.183 53.183 56.317 -3.134 RESID 86 (D): CB 42.533 42.533 42.120 0.413 RESID 86 (D): H 8.119 8.119 8.453 -0.334 RESID 87 (A): N 121.912 121.912 125.176 -3.264 RESID 87 (A): HA 3.989 3.989 4.031 -0.042 RESID 87 (A): C 180.378 180.378 179.124 1.254 RESID 87 (A): CA 56.075 56.075 55.202 0.873 RESID 87 (A): CB 20.207 20.207 18.995 1.212 RESID 87 (A): H 8.757 8.757 8.431 0.326 RESID 88 (R): N 117.072 117.072 118.665 -1.593 RESID 88 (R): HA 3.956 3.956 4.107 -0.151 RESID 88 (R): C 179.975 179.975 177.988 1.987 RESID 88 (R): CA 59.252 59.252 59.734 -0.482 RESID 88 (R): CB 29.613 29.613 30.210 -0.597 RESID 88 (R): H 8.147 8.147 8.443 -0.296 RESID 89 (K): N 121.809 121.809 119.090 2.719 RESID 89 (K): HA 3.909 3.909 3.974 -0.065 RESID 89 (K): C 179.505 179.505 178.653 0.852 RESID 89 (K): CA 58.986 58.986 58.727 0.259 RESID 89 (K): CB 32.334 32.334 31.566 0.768 RESID 89 (K): H 8.022 8.022 7.754 0.268 RESID 90 (L): N 118.429 118.429 120.918 -2.489 RESID 90 (L): HA 3.744 3.744 3.740 0.004 RESID 90 (L): C 178.069 178.069 178.374 -0.305 RESID 90 (L): CA 58.043 58.043 58.299 -0.256 RESID 90 (L): CB 42.462 42.462 41.662 0.800 RESID 90 (L): H 8.139 8.139 8.802 -0.663 RESID 91 (H): N 117.214 117.214 115.306 1.908 RESID 91 (H): HA 3.979 3.979 3.818 0.161 RESID 91 (H): C 178.069 178.069 177.000 1.069 RESID 91 (H): CA 58.178 58.178 58.142 0.036 RESID 91 (H): CB 29.428 29.428 28.668 0.760 RESID 91 (H): H 7.379 7.379 7.213 0.166 RESID 92 (K): N 118.466 118.466 120.681 -2.215 RESID 92 (K): HA 3.635 3.635 3.691 -0.056 RESID 92 (K): C 180.310 180.310 178.507 1.803 RESID 92 (K): CA 59.924 59.924 59.866 0.058 RESID 92 (K): CB 32.365 32.365 32.160 0.206 RESID 92 (K): H 7.599 7.599 7.046 0.553 RESID 93 (L): N 120.752 120.752 119.703 1.049 RESID 93 (L): HA 3.983 3.983 3.822 0.161 RESID 93 (L): C 181.269 181.269 178.984 2.285 RESID 93 (L): CA 58.000 58.000 58.217 -0.217 RESID 93 (L): CB 42.339 42.339 41.859 0.480 RESID 93 (L): H 8.351 8.351 8.236 0.115 RESID 94 (Y): N 122.311 122.311 119.328 2.983 RESID 94 (Y): HA 4.136 4.136 4.021 0.115 RESID 94 (Y): C 176.789 176.789 177.483 -0.694 RESID 94 (Y): CA 61.300 61.300 61.572 -0.272 RESID 94 (Y): CB 38.578 38.578 38.335 0.243 RESID 94 (Y): H 8.290 8.290 8.567 -0.277 RESID 95 (K): N 117.851 117.851 118.800 -0.949 RESID 95 (K): HA 3.426 3.426 3.633 -0.207 RESID 95 (K): C 180.684 180.684 179.019 1.665 RESID 95 (K): CA 59.379 59.379 59.329 0.050 RESID 95 (K): CB 31.248 31.248 32.150 -0.902 RESID 95 (K): H 8.180 8.180 8.211 -0.031 RESID 96 (H): N 117.611 117.611 117.334 0.277 RESID 96 (H): HA 4.213 4.213 4.293 -0.080 RESID 96 (H): C 178.266 178.266 177.490 0.776 RESID 96 (H): CA 59.274 59.274 59.507 -0.233 RESID 96 (H): CB 30.203 30.203 29.951 0.252 RESID 96 (H): H 8.049 8.049 8.354 -0.305 RESID 97 (A): N 122.617 122.617 123.071 -0.454 RESID 97 (A): HA 4.091 4.091 4.085 0.006 RESID 97 (A): C 181.352 181.352 179.262 2.090 RESID 97 (A): CA 54.645 54.645 55.150 -0.505 RESID 97 (A): CB 17.769 17.769 18.244 -0.475 RESID 97 (A): H 8.104 8.104 8.135 -0.031 RESID 98 (I): N 111.626 111.626 119.689 -8.063 RESID 98 (I): HA 4.109 4.109 3.512 0.597 RESID 98 (I): C 178.561 178.561 177.305 1.256 RESID 98 (I): CA 62.730 62.730 64.790 -2.060 RESID 98 (I): CB 37.646 37.646 37.809 -0.163 RESID 98 (I): H 7.636 7.636 8.024 -0.388 RESID 99 (K): N 124.158 124.158 119.029 5.129 RESID 99 (K): HA 4.045 4.045 3.863 0.182 RESID 99 (K): C 179.111 179.111 177.874 1.237 RESID 99 (K): CA 59.070 59.070 59.385 -0.315 RESID 99 (K): CB 32.172 32.172 32.158 0.014 RESID 99 (K): H 7.359 7.359 8.038 -0.679 RESID 100 (K): N 118.333 118.333 117.159 1.174 RESID 100 (K): HA 4.143 4.143 4.027 0.116 RESID 100 (K): C 179.111 179.111 178.669 0.442 RESID 100 (K): CA 57.212 57.212 58.746 -1.534 RESID 100 (K): CB 31.742 31.742 32.505 -0.763 RESID 100 (K): H 7.937 7.937 7.664 0.273 RESID 101 (R): N 121.125 121.125 117.432 3.693 RESID 101 (R): HA 4.129 4.129 4.091 0.038 RESID 101 (R): C 178.541 178.541 177.825 0.716 RESID 101 (R): CA 58.166 58.166 57.918 0.248 RESID 101 (R): CB 30.591 30.591 30.484 0.107 RESID 101 (R): H 7.895 7.895 7.804 0.091 RESID 102 (Q): N 119.756 119.756 119.592 0.164 RESID 102 (Q): HA 4.207 4.207 4.095 0.112 RESID 102 (Q): C 178.129 178.129 176.131 1.998 RESID 102 (Q): CA 56.912 56.912 56.272 0.640 RESID 102 (Q): CB 28.921 28.921 27.468 1.453 RESID 102 (Q): H 8.167 8.167 7.936 0.231 RESID 103 (E): N 120.553 120.553 124.542 -3.989 RESID 103 (E): HA 4.200 4.200 4.274 -0.074 RESID 103 (E): C 178.286 178.286 177.039 1.247 RESID 103 (E): CA 57.505 57.505 56.255 1.250 RESID 103 (E): CB 29.924 29.924 30.310 -0.386 RESID 103 (E): H 8.189 8.189 8.318 -0.129 RESID 104 (S): N 115.381 115.381 115.812 -0.431 RESID 104 (S): HA 4.431 4.431 4.321 0.110 RESID 104 (S): C 175.750 175.750 174.778 0.972 RESID 104 (S): CA 59.154 59.154 59.614 -0.460 RESID 104 (S): CB 63.456 63.456 63.306 0.150 RESID 104 (S): H 8.099 8.099 8.529 -0.430 RESID 105 (Q): N 121.635 121.635 118.475 3.160 RESID 105 (Q): HA 4.335 4.335 4.434 -0.099 RESID 105 (Q): C 177.008 177.008 174.960 2.048 RESID 105 (Q): CA 56.053 56.053 55.227 0.826 RESID 105 (Q): CB 29.128 29.128 30.244 -1.116 RESID 105 (Q): H 8.170 8.170 7.454 0.716 RESID 106 (Q): N 120.850 120.850 119.471 1.379 RESID 106 (Q): HA 4.331 4.331 4.101 0.230 RESID 106 (Q): C 176.713 176.713 175.044 1.669 RESID 106 (Q): CA 55.951 55.951 57.421 -1.470 RESID 106 (Q): CB 29.254 29.254 28.888 0.366 RESID 106 (Q): H 8.281 8.281 8.651 -0.370 RESID 107 (N): N 120.271 120.271 115.956 4.315 RESID 107 (N): HA 4.790 4.790 4.468 0.322 RESID 107 (N): C 175.337 175.337 174.575 0.762 RESID 107 (N): CA 53.353 53.353 54.120 -0.767 RESID 107 (N): CB 39.094 39.094 37.474 1.620 RESID 107 (N): H 8.434 8.434 8.136 0.298 N HA C CA CB H RESID 3 (L): 3.938 -0.454 2.352 1.817 -0.817 0.423 RESID 4 (G): 1.237 ----- 0.775 0.573 ----- 0.106 RESID 5 (S): -0.030 -0.071 0.008 -0.282 0.542 -0.125 RESID 6 (L): -1.772 0.383 1.333 -1.159 2.331 0.216 RESID 7 (D): -0.799 0.036 -0.273 -0.946 -0.860 0.112 RESID 8 (Q): -1.014 -0.004 1.703 -0.039 -0.272 0.034 RESID 9 (K): 0.616 0.043 1.145 -0.173 0.533 -0.222 RESID 10 (T): 2.833 -0.212 1.304 0.249 -0.959 0.375 RESID 11 (F): 1.282 -0.250 0.797 2.269 0.240 0.689 RESID 12 (S): -2.529 0.206 1.040 0.652 0.058 -0.077 RESID 13 (I): 1.277 0.222 1.921 -0.069 0.376 -0.350 RESID 14 (C): -0.645 -0.030 0.072 0.674 0.663 0.271 RESID 15 (K): -0.216 -0.741 1.744 0.310 0.163 0.431 RESID 16 (E): 1.118 -0.029 2.241 0.953 -0.622 -0.103 RESID 17 (R): -1.377 0.098 1.033 -0.128 -0.314 0.447 RESID 18 (M): -5.482 0.184 1.467 -1.295 -0.965 -0.091 RESID 19 (R): 2.020 -0.121 0.380 0.424 -0.386 -0.556 RESID 20 (P): ----- 0.079 ----- 1.501 0.578 ----- RESID 21 (V): -3.817 0.398 0.450 -1.201 -0.621 -0.102 RESID 22 (K): -0.431 -0.145 0.644 0.428 -0.038 0.119 RESID 23 (A): -1.192 -0.004 1.685 -0.034 -0.041 0.067 RESID 24 (A): 0.510 0.110 0.596 0.232 -0.018 -0.641 RESID 25 (L): -2.013 -0.160 0.481 0.064 -1.215 -0.702 RESID 26 (K): -0.685 0.034 0.233 -0.362 -0.333 -0.172 RESID 27 (Q): -3.297 0.156 0.855 -1.120 1.619 -0.723 RESID 28 (L): 2.945 -0.171 -0.355 1.512 0.625 -0.172 RESID 29 (D): -2.750 0.352 0.082 -3.024 1.037 0.524 RESID 30 (R): 2.997 0.068 0.441 -0.844 -1.662 0.207 RESID 31 (P): ----- -0.306 ----- 0.284 -0.202 ----- RESID 32 (E): 1.095 -0.052 0.985 -0.368 -0.211 0.169 RESID 33 (K): 4.577 -0.324 1.931 0.886 -1.098 0.042 RESID 34 (G): 0.439 ----- 1.315 -0.108 ----- 0.498 RESID 35 (L): 1.295 -0.311 2.775 0.809 -1.625 -0.047 RESID 36 (S): 4.190 -0.291 0.422 0.851 -0.330 0.626 RESID 37 (E): 0.651 -0.018 1.283 0.972 -0.339 -0.013 RESID 38 (R): 0.865 -0.247 2.237 2.118 -0.338 0.209 RESID 39 (E): -1.587 0.036 1.568 -0.259 1.527 0.055 RESID 40 (Q): 3.326 -0.065 1.362 0.554 0.196 0.913 RESID 41 (L): 0.605 0.172 1.084 -0.267 -0.045 0.206 RESID 42 (E): 1.108 0.170 0.525 -0.267 -0.399 0.106 RESID 43 (H): -0.332 0.183 1.640 -0.497 -0.745 -0.330 RESID 44 (T): 1.472 -0.201 2.282 0.071 0.495 0.045 RESID 45 (R): 0.294 -0.291 -0.045 1.331 1.077 0.451 RESID 46 (Q): -2.826 -0.073 2.354 0.681 -0.552 -0.002 RESID 47 (C): -0.652 -0.129 -0.027 0.407 0.184 -0.379 RESID 48 (L): -1.907 0.074 0.699 -0.439 0.100 0.013 RESID 49 (I): 3.202 -0.090 0.336 0.828 0.395 0.259 RESID 50 (K): -1.964 0.012 1.836 -0.431 0.300 -0.449 RESID 51 (I): -1.276 -0.125 0.727 -0.023 1.098 -0.488 RESID 52 (G): 1.364 ----- 2.563 0.368 ----- 1.061 RESID 53 (D): 0.401 0.047 1.418 0.023 -1.286 0.600 RESID 54 (H): 1.867 -0.135 0.870 0.930 1.848 -0.396 RESID 55 (I): 1.043 -0.284 0.663 2.103 -0.147 -0.144 RESID 56 (T): -0.888 -0.105 3.504 0.339 0.439 0.259 RESID 57 (E): 0.724 0.018 2.834 0.282 -0.764 -0.514 RESID 58 (C): 2.406 -0.105 0.721 1.049 -0.885 0.743 RESID 59 (L): -4.496 0.270 0.496 -1.708 -0.709 -0.445 RESID 60 (K): 1.501 0.056 0.844 0.403 0.718 -0.381 RESID 61 (E): -2.873 -0.035 -0.380 -0.758 0.053 -0.278 RESID 62 (Y): 0.413 0.112 -0.985 -0.364 1.992 0.099 RESID 63 (T): -8.793 0.382 0.675 -2.077 0.802 -0.005 RESID 64 (N): 2.571 0.341 0.259 -1.228 0.875 -0.443 RESID 65 (P): ----- -0.126 ----- 0.150 0.272 ----- RESID 66 (E): -2.014 0.045 1.391 -0.396 0.726 -0.537 RESID 67 (Q): 1.823 0.183 0.371 -0.140 0.862 -0.368 RESID 68 (I): 2.009 -0.384 0.294 1.476 1.445 -0.249 RESID 69 (K): -2.961 0.014 1.509 0.186 0.483 -0.289 RESID 70 (Q): -0.840 -0.093 0.824 -0.952 0.062 -0.282 RESID 71 (W): -0.235 -0.289 -0.233 1.707 -1.161 -0.271 RESID 72 (R): 3.267 -0.213 -0.136 1.239 0.150 0.351 RESID 73 (K): -2.028 -0.096 0.563 -0.152 -0.662 -0.333 RESID 74 (N): -3.068 -0.302 0.448 -0.332 -0.035 -0.212 RESID 75 (L): -2.153 -0.071 1.184 -0.252 -0.569 0.166 RESID 76 (W): -0.624 0.272 1.633 1.089 -0.455 0.526 RESID 77 (I): 2.473 0.077 3.379 0.557 -0.810 0.390 RESID 78 (F): 2.772 -0.202 0.349 1.171 -0.611 0.219 RESID 79 (V): -0.333 -0.106 0.431 0.718 0.384 -0.010 RESID 80 (S): -1.531 -0.002 -0.791 -0.076 -0.198 -0.037 RESID 81 (K): 0.576 -0.014 0.004 -1.154 -1.536 -0.126 RESID 82 (F): -0.137 -0.208 -0.367 0.929 0.779 0.168 RESID 83 (T): -2.022 0.504 0.686 -0.807 0.764 0.090 RESID 84 (E): -1.563 0.070 1.582 -0.485 -0.410 -0.213 RESID 85 (F): -0.443 0.387 0.353 -0.868 2.573 0.808 RESID 86 (D): -6.651 0.176 -0.419 -3.134 0.413 -0.334 RESID 87 (A): -3.264 -0.042 1.254 0.873 1.212 0.326 RESID 88 (R): -1.593 -0.151 1.987 -0.482 -0.597 -0.296 RESID 89 (K): 2.719 -0.065 0.852 0.259 0.768 0.268 RESID 90 (L): -2.489 0.004 -0.305 -0.256 0.800 -0.663 RESID 91 (H): 1.908 0.161 1.069 0.036 0.760 0.166 RESID 92 (K): -2.215 -0.056 1.803 0.058 0.206 0.553 RESID 93 (L): 1.049 0.161 2.285 -0.217 0.480 0.115 RESID 94 (Y): 2.983 0.115 -0.694 -0.272 0.243 -0.277 RESID 95 (K): -0.949 -0.207 1.665 0.050 -0.902 -0.031 RESID 96 (H): 0.277 -0.080 0.776 -0.233 0.252 -0.305 RESID 97 (A): -0.454 0.006 2.090 -0.505 -0.475 -0.031 RESID 98 (I): -8.063 0.597 1.256 -2.060 -0.163 -0.388 RESID 99 (K): 5.129 0.182 1.237 -0.315 0.014 -0.679 RESID 100 (K): 1.174 0.116 0.442 -1.534 -0.763 0.273 RESID 101 (R): 3.693 0.038 0.716 0.248 0.107 0.091 RESID 102 (Q): 0.164 0.112 1.998 0.640 1.453 0.231 RESID 103 (E): -3.989 -0.074 1.247 1.250 -0.386 -0.129 RESID 104 (S): -0.431 0.110 0.972 -0.460 0.150 -0.430 RESID 105 (Q): 3.160 -0.099 2.048 0.826 -1.116 0.716 RESID 106 (Q): 1.379 0.230 1.669 -1.470 0.366 -0.370 RESID 107 (N): 4.315 0.322 0.762 -0.767 1.620 0.298 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 102 Average Difference: 0.085 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 109 Average Difference: 0.007 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 103 Average Difference: -0.999 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 106 Average Difference: -0.041 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 103 Average Difference: -0.080 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 102 Average Difference: -0.009 +/- 0.381 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.512 -0.067 RESID 2 (P): C 178.089 178.089 175.854 2.235 RESID 2 (P): CA 63.306 63.306 63.618 -0.312 RESID 2 (P): CB 32.468 32.468 31.408 1.060 RESID 3 (L): N 122.239 122.239 125.279 -3.040 RESID 3 (L): HA 4.297 4.297 4.519 -0.222 RESID 3 (L): C 178.876 178.876 177.697 1.179 RESID 3 (L): CA 55.529 55.529 55.148 0.381 RESID 3 (L): CB 42.150 42.150 44.004 -1.854 RESID 3 (L): H 8.522 8.522 8.143 0.379 RESID 4 (G): N 109.572 109.572 109.109 0.463 RESID 4 (G): C 174.630 174.630 174.798 -0.168 RESID 4 (G): CA 45.333 45.333 45.469 -0.136 RESID 4 (G): H 8.349 8.349 8.465 -0.116 RESID 5 (S): N 115.481 115.481 114.470 1.011 RESID 5 (S): HA 4.513 4.513 4.809 -0.296 RESID 5 (S): C 174.667 174.667 173.414 1.253 RESID 5 (S): CA 57.801 57.801 57.335 0.466 RESID 5 (S): CB 64.536 64.536 65.178 -0.642 RESID 5 (S): H 8.119 8.119 7.657 0.462 RESID 6 (L): N 121.895 121.895 123.685 -1.790 RESID 6 (L): HA 4.654 4.654 4.407 0.247 RESID 6 (L): C 177.932 177.932 176.268 1.664 RESID 6 (L): CA 53.922 53.922 54.746 -0.824 RESID 6 (L): CB 44.606 44.606 42.554 2.052 RESID 6 (L): H 8.319 8.319 8.412 -0.093 RESID 7 (D): N 121.978 121.978 122.192 -0.214 RESID 7 (D): HA 4.606 4.606 4.656 -0.050 RESID 7 (D): C 176.477 176.477 177.276 -0.799 RESID 7 (D): CA 53.218 53.218 53.538 -0.320 RESID 7 (D): CB 40.958 40.958 42.746 -1.788 RESID 7 (D): H 8.318 8.318 8.080 0.238 RESID 8 (Q): N 119.885 119.885 120.271 -0.386 RESID 8 (Q): HA 4.086 4.086 3.998 0.088 RESID 8 (Q): C 179.710 179.710 178.184 1.526 RESID 8 (Q): CA 59.825 59.825 59.613 0.212 RESID 8 (Q): CB 28.484 28.484 28.730 -0.246 RESID 8 (Q): H 8.746 8.746 8.751 -0.005 RESID 9 (K): N 120.863 120.863 118.516 2.347 RESID 9 (K): HA 4.197 4.197 4.170 0.027 RESID 9 (K): C 180.333 180.333 178.808 1.525 RESID 9 (K): CA 59.374 59.374 59.884 -0.510 RESID 9 (K): CB 31.957 31.957 31.661 0.296 RESID 9 (K): H 8.454 8.454 8.535 -0.081 RESID 10 (T): N 118.654 118.654 116.573 2.081 RESID 10 (T): HA 3.985 3.985 4.326 -0.341 RESID 10 (T): C 177.904 177.904 176.716 1.188 RESID 10 (T): CA 67.618 67.618 65.963 1.655 RESID 10 (T): CB 67.523 67.523 68.255 -0.732 RESID 10 (T): H 8.531 8.531 8.120 0.411 RESID 11 (F): N 123.876 123.876 122.564 1.312 RESID 11 (F): HA 3.994 3.994 4.353 -0.359 RESID 11 (F): C 177.676 177.676 177.455 0.221 RESID 11 (F): CA 63.219 63.219 61.356 1.863 RESID 11 (F): CB 39.346 39.346 38.815 0.531 RESID 11 (F): H 9.296 9.296 8.031 1.265 RESID 12 (S): N 114.219 114.219 115.658 -1.439 RESID 12 (S): HA 4.151 4.151 4.017 0.134 RESID 12 (S): C 177.922 177.922 176.335 1.587 RESID 12 (S): CA 62.899 62.899 61.643 1.256 RESID 12 (S): CB 63.194 63.194 63.242 -0.048 RESID 12 (S): H 8.306 8.306 7.700 0.606 RESID 13 (I): N 123.613 123.613 122.523 1.090 RESID 13 (I): HA 3.837 3.837 3.734 0.103 RESID 13 (I): C 179.563 179.563 177.683 1.880 RESID 13 (I): CA 65.100 65.100 63.045 2.055 RESID 13 (I): CB 38.310 38.310 36.384 1.926 RESID 13 (I): H 7.897 7.897 8.263 -0.366 RESID 14 (C): N 118.125 118.125 117.943 0.182 RESID 14 (C): HA 3.551 3.551 3.784 -0.233 RESID 14 (C): C 176.010 176.010 176.670 -0.660 RESID 14 (C): CA 64.572 64.572 60.960 3.612 RESID 14 (C): CB 26.721 26.721 25.421 1.300 RESID 14 (C): H 8.329 8.329 8.160 0.169 RESID 15 (K): N 118.532 118.532 120.756 -2.224 RESID 15 (K): HA 3.149 3.149 3.631 -0.482 RESID 15 (K): C 179.846 179.846 178.098 1.748 RESID 15 (K): CA 59.732 59.732 59.316 0.415 RESID 15 (K): CB 32.092 32.092 31.879 0.213 RESID 15 (K): H 8.025 8.025 7.387 0.638 RESID 16 (E): N 118.138 118.138 117.056 1.082 RESID 16 (E): HA 4.027 4.027 4.006 0.021 RESID 16 (E): C 180.959 180.959 179.211 1.748 RESID 16 (E): CA 59.142 59.142 58.435 0.707 RESID 16 (E): CB 29.113 29.113 29.666 -0.553 RESID 16 (E): H 7.403 7.403 7.970 -0.567 RESID 17 (R): N 117.969 117.969 118.717 -0.748 RESID 17 (R): HA 4.063 4.063 3.990 0.073 RESID 17 (R): C 179.544 179.544 179.002 0.542 RESID 17 (R): CA 58.155 58.155 58.008 0.147 RESID 17 (R): CB 29.967 29.967 30.043 -0.076 RESID 17 (R): H 8.325 8.325 7.847 0.478 RESID 18 (M): N 113.332 113.332 118.201 -4.869 RESID 18 (M): HA 4.561 4.561 4.312 0.249 RESID 18 (M): C 176.890 176.890 175.148 1.742 RESID 18 (M): CA 53.377 53.377 54.322 -0.945 RESID 18 (M): CB 29.724 29.724 30.591 -0.867 RESID 18 (M): H 7.718 7.718 8.341 -0.623 RESID 19 (R): N 123.288 123.288 120.807 2.481 RESID 19 (R): HA 4.151 4.151 4.277 -0.126 RESID 19 (R): C 176.556 176.556 176.576 -0.020 RESID 19 (R): CA 61.133 61.133 59.733 1.400 RESID 19 (R): CB 28.258 28.258 27.897 0.361 RESID 19 (R): H 7.152 7.152 7.692 -0.540 RESID 20 (P): HA 4.343 4.343 4.233 0.110 RESID 20 (P): CA 65.997 65.997 64.832 1.165 RESID 20 (P): CB 31.840 31.840 31.015 0.825 RESID 21 (V): N 105.802 105.802 109.156 -3.354 RESID 21 (V): HA 4.821 4.821 4.393 0.428 RESID 21 (V): C 176.261 176.261 176.101 0.160 RESID 21 (V): CA 59.103 59.103 60.408 -1.305 RESID 21 (V): CB 30.856 30.856 31.600 -0.744 RESID 21 (V): H 7.352 7.352 7.480 -0.128 RESID 22 (K): N 122.802 122.802 122.944 -0.142 RESID 22 (K): HA 3.764 3.764 3.852 -0.088 RESID 22 (K): C 178.758 178.758 178.194 0.564 RESID 22 (K): CA 60.332 60.332 60.499 -0.167 RESID 22 (K): CB 32.214 32.214 32.287 -0.073 RESID 22 (K): H 7.640 7.640 7.715 -0.075 RESID 23 (A): N 120.067 120.067 120.605 -0.538 RESID 23 (A): HA 4.075 4.075 4.061 0.014 RESID 23 (A): C 180.998 180.998 179.318 1.680 RESID 23 (A): CA 55.159 55.159 55.080 0.079 RESID 23 (A): CB 17.914 17.914 17.876 0.038 RESID 23 (A): H 8.571 8.571 8.481 0.090 RESID 24 (A): N 121.068 121.068 121.385 -0.317 RESID 24 (A): HA 4.162 4.162 4.074 0.088 RESID 24 (A): C 180.271 180.271 179.494 0.777 RESID 24 (A): CA 54.756 54.756 54.784 -0.028 RESID 24 (A): CB 18.193 18.193 18.463 -0.270 RESID 24 (A): H 7.320 7.320 7.761 -0.441 RESID 25 (L): N 117.214 117.214 117.949 -0.735 RESID 25 (L): HA 3.711 3.711 3.962 -0.251 RESID 25 (L): C 179.524 179.524 178.913 0.611 RESID 25 (L): CA 57.951 57.951 58.076 -0.125 RESID 25 (L): CB 40.630 40.630 41.056 -0.426 RESID 25 (L): H 7.698 7.698 8.445 -0.747 RESID 26 (K): N 116.336 116.336 118.738 -2.402 RESID 26 (K): HA 4.163 4.163 4.000 0.163 RESID 26 (K): C 179.308 179.308 179.383 -0.075 RESID 26 (K): CA 58.414 58.414 59.251 -0.837 RESID 26 (K): CB 32.166 32.166 31.630 0.536 RESID 26 (K): H 7.675 7.675 8.044 -0.369 RESID 27 (Q): N 116.118 116.118 116.464 -0.346 RESID 27 (Q): HA 4.275 4.275 4.113 0.162 RESID 27 (Q): C 178.679 178.679 177.283 1.396 RESID 27 (Q): CA 56.807 56.807 58.625 -1.818 RESID 27 (Q): CB 30.020 30.020 28.609 1.411 RESID 27 (Q): H 7.520 7.520 8.122 -0.602 RESID 28 (L): N 121.335 121.335 116.568 4.767 RESID 28 (L): HA 4.153 4.153 4.476 -0.323 RESID 28 (L): C 178.168 178.168 178.524 -0.356 RESID 28 (L): CA 58.042 58.042 55.382 2.660 RESID 28 (L): CB 41.911 41.911 42.376 -0.465 RESID 28 (L): H 7.506 7.506 7.409 0.097 RESID 29 (D): N 117.486 117.486 121.068 -3.582 RESID 29 (D): HA 4.914 4.914 4.616 0.298 RESID 29 (D): C 176.772 176.772 176.458 0.314 RESID 29 (D): CA 54.126 54.126 56.754 -2.628 RESID 29 (D): CB 42.715 42.715 42.109 0.606 RESID 29 (D): H 8.120 8.120 8.007 0.113 RESID 30 (R): N 119.107 119.107 119.352 -0.245 RESID 30 (R): HA 4.761 4.761 4.772 -0.011 RESID 30 (R): C 173.824 173.824 173.952 -0.128 RESID 30 (R): CA 53.231 53.231 53.741 -0.510 RESID 30 (R): CB 31.311 31.311 32.299 -0.988 RESID 30 (R): H 7.701 7.701 8.044 -0.343 RESID 31 (P): HA 4.266 4.266 4.492 -0.226 RESID 31 (P): CA 62.945 62.945 62.791 0.154 RESID 31 (P): CB 32.014 32.014 32.465 -0.451 RESID 32 (E): N 122.391 122.391 117.949 4.442 RESID 32 (E): HA 4.188 4.188 4.286 -0.098 RESID 32 (E): C 177.401 177.401 175.939 1.462 RESID 32 (E): CA 56.389 56.389 56.217 0.172 RESID 32 (E): CB 30.188 30.188 29.938 0.251 RESID 32 (E): H 8.454 8.454 8.678 -0.224 RESID 33 (K): N 123.127 123.127 117.416 5.711 RESID 33 (K): HA 4.176 4.176 4.130 0.046 RESID 33 (K): C 178.482 178.482 175.716 2.766 RESID 33 (K): CA 57.127 57.127 56.545 0.582 RESID 33 (K): CB 32.640 32.640 29.974 2.666 RESID 33 (K): H 8.338 8.338 8.141 0.197 RESID 34 (G): N 109.507 109.507 104.555 4.952 RESID 34 (G): C 175.475 175.475 175.035 0.440 RESID 34 (G): CA 45.318 45.318 45.185 0.133 RESID 34 (G): H 8.643 8.643 8.005 0.638 RESID 35 (L): N 120.392 120.392 119.212 1.180 RESID 35 (L): HA 4.515 4.515 4.407 0.108 RESID 35 (L): C 178.797 178.797 177.360 1.437 RESID 35 (L): CA 54.449 54.449 55.869 -1.420 RESID 35 (L): CB 43.116 43.116 42.115 1.001 RESID 35 (L): H 7.480 7.480 7.991 -0.511 RESID 36 (S): N 118.629 118.629 109.792 8.837 RESID 36 (S): HA 4.471 4.471 4.538 -0.067 RESID 36 (S): C 175.632 175.632 173.125 2.507 RESID 36 (S): CA 57.814 57.814 57.082 0.732 RESID 36 (S): CB 64.678 64.678 63.855 0.823 RESID 36 (S): H 8.838 8.838 7.765 1.073 RESID 37 (E): N 122.722 122.722 119.312 3.410 RESID 37 (E): HA 4.014 4.014 4.331 -0.317 RESID 37 (E): C 179.976 179.976 178.240 1.736 RESID 37 (E): CA 60.578 60.578 57.716 2.862 RESID 37 (E): CB 29.349 29.349 30.343 -0.994 RESID 37 (E): H 9.018 9.018 8.703 0.315 RESID 38 (R): N 118.418 118.418 119.927 -1.509 RESID 38 (R): HA 4.113 4.113 4.156 -0.043 RESID 38 (R): C 180.212 180.212 178.092 2.120 RESID 38 (R): CA 59.448 59.448 58.947 0.501 RESID 38 (R): CB 29.807 29.807 30.192 -0.385 RESID 38 (R): H 8.509 8.509 7.657 0.852 RESID 39 (E): N 119.730 119.730 118.925 0.805 RESID 39 (E): HA 4.090 4.090 4.235 -0.145 RESID 39 (E): C 180.529 180.529 178.533 1.996 RESID 39 (E): CA 58.893 58.893 59.031 -0.138 RESID 39 (E): CB 30.557 30.557 28.256 2.300 RESID 39 (E): H 7.761 7.761 8.516 -0.755 RESID 40 (Q): N 121.665 121.665 118.666 2.999 RESID 40 (Q): HA 4.044 4.044 4.154 -0.110 RESID 40 (Q): C 179.760 179.760 178.490 1.270 RESID 40 (Q): CA 59.370 59.370 59.251 0.119 RESID 40 (Q): CB 28.488 28.488 28.002 0.486 RESID 40 (Q): H 8.871 8.871 8.658 0.213 RESID 41 (L): N 121.002 121.002 119.240 1.762 RESID 41 (L): HA 4.227 4.227 4.045 0.182 RESID 41 (L): C 180.841 180.841 178.787 2.054 RESID 41 (L): CA 58.290 58.290 58.313 -0.023 RESID 41 (L): CB 41.601 41.601 41.978 -0.377 RESID 41 (L): H 8.140 8.140 7.807 0.333 RESID 42 (E): N 119.818 119.818 119.534 0.284 RESID 42 (E): HA 4.234 4.234 4.198 0.036 RESID 42 (E): C 179.603 179.603 178.485 1.118 RESID 42 (E): CA 58.910 58.910 58.768 0.142 RESID 42 (E): CB 28.967 28.967 29.055 -0.088 RESID 42 (E): H 7.894 7.894 8.418 -0.524 RESID 43 (H): N 119.964 119.964 120.884 -0.920 RESID 43 (H): HA 4.421 4.421 4.194 0.227 RESID 43 (H): C 179.140 179.140 177.631 1.509 RESID 43 (H): CA 59.813 59.813 60.745 -0.932 RESID 43 (H): CB 29.444 29.444 30.217 -0.773 RESID 43 (H): H 8.437 8.437 8.662 -0.225 RESID 44 (T): N 117.768 117.768 114.780 2.988 RESID 44 (T): HA 3.884 3.884 4.147 -0.263 RESID 44 (T): C 179.008 179.008 176.347 2.661 RESID 44 (T): CA 67.603 67.603 67.526 0.077 RESID 44 (T): CB 68.981 68.981 68.500 0.481 RESID 44 (T): H 8.589 8.589 8.708 -0.119 RESID 45 (R): N 121.750 121.750 121.859 -0.109 RESID 45 (R): HA 3.879 3.879 4.049 -0.170 RESID 45 (R): C 178.817 178.817 178.734 0.083 RESID 45 (R): CA 60.859 60.859 60.060 0.799 RESID 45 (R): CB 30.716 30.716 29.514 1.202 RESID 45 (R): H 8.255 8.255 8.071 0.184 RESID 46 (Q): N 116.576 116.576 119.014 -2.438 RESID 46 (Q): HA 4.024 4.024 4.000 0.024 RESID 46 (Q): C 181.018 181.018 178.473 2.545 RESID 46 (Q): CA 59.575 59.575 59.136 0.439 RESID 46 (Q): CB 27.755 27.755 28.485 -0.730 RESID 46 (Q): H 8.328 8.328 8.469 -0.141 RESID 47 (C): N 118.569 118.569 119.516 -0.947 RESID 47 (C): HA 4.083 4.083 4.065 0.018 RESID 47 (C): C 177.244 177.244 176.737 0.507 RESID 47 (C): CA 64.104 64.104 63.681 0.423 RESID 47 (C): CB 27.063 27.063 27.792 -0.729 RESID 47 (C): H 8.029 8.029 8.478 -0.449 RESID 48 (L): N 119.873 119.873 121.519 -1.646 RESID 48 (L): HA 4.069 4.069 4.007 0.062 RESID 48 (L): C 179.839 179.839 178.937 0.902 RESID 48 (L): CA 58.313 58.313 58.104 0.209 RESID 48 (L): CB 42.225 42.225 42.353 -0.128 RESID 48 (L): H 8.539 8.539 8.343 0.196 RESID 49 (I): N 119.523 119.523 116.531 2.992 RESID 49 (I): HA 3.970 3.970 4.092 -0.122 RESID 49 (I): C 178.188 178.188 177.759 0.429 RESID 49 (I): CA 66.211 66.211 65.237 0.974 RESID 49 (I): CB 37.995 37.995 37.567 0.428 RESID 49 (I): H 8.516 8.516 8.787 -0.271 RESID 50 (K): N 118.622 118.622 120.875 -2.253 RESID 50 (K): HA 4.193 4.193 4.103 0.090 RESID 50 (K): C 181.391 181.391 179.161 2.230 RESID 50 (K): CA 59.547 59.547 59.959 -0.412 RESID 50 (K): CB 32.590 32.590 32.302 0.288 RESID 50 (K): H 7.522 7.522 7.601 -0.079 RESID 51 (I): N 119.288 119.288 119.528 -0.240 RESID 51 (I): HA 3.449 3.449 3.568 -0.119 RESID 51 (I): C 178.384 178.384 177.786 0.598 RESID 51 (I): CA 65.767 65.767 65.844 -0.077 RESID 51 (I): CB 38.980 38.980 37.722 1.258 RESID 51 (I): H 8.107 8.107 8.496 -0.389 RESID 52 (G): N 108.211 108.211 106.948 1.263 RESID 52 (G): C 178.168 178.168 174.962 3.206 RESID 52 (G): CA 47.064 47.064 46.753 0.311 RESID 52 (G): H 9.224 9.224 8.382 0.842 RESID 53 (D): N 124.013 124.013 122.660 1.353 RESID 53 (D): HA 4.534 4.534 4.415 0.119 RESID 53 (D): C 179.976 179.976 178.063 1.913 RESID 53 (D): CA 57.628 57.628 56.987 0.641 RESID 53 (D): CB 39.282 39.282 41.070 -1.788 RESID 53 (D): H 9.091 9.091 8.088 1.003 RESID 54 (H): N 121.598 121.598 118.653 2.945 RESID 54 (H): HA 4.406 4.406 4.198 0.208 RESID 54 (H): C 178.982 178.982 177.732 1.250 RESID 54 (H): CA 60.460 60.460 60.180 0.280 RESID 54 (H): CB 31.567 31.567 30.041 1.526 RESID 54 (H): H 7.664 7.664 8.147 -0.483 RESID 55 (I): N 121.892 121.892 120.314 1.578 RESID 55 (I): HA 3.184 3.184 3.456 -0.272 RESID 55 (I): C 178.188 178.188 177.774 0.414 RESID 55 (I): CA 67.677 67.677 65.784 1.893 RESID 55 (I): CB 37.244 37.244 37.337 -0.093 RESID 55 (I): H 8.255 8.255 8.438 -0.183 RESID 56 (T): N 115.458 115.458 115.641 -0.183 RESID 56 (T): HA 3.759 3.759 3.931 -0.172 RESID 56 (T): C 180.195 180.195 177.093 3.102 RESID 56 (T): CA 67.551 67.551 66.815 0.736 RESID 56 (T): CB 68.756 68.756 68.252 0.504 RESID 56 (T): H 8.047 8.047 7.837 0.210 RESID 57 (E): N 121.544 121.544 119.984 1.560 RESID 57 (E): HA 3.954 3.954 4.134 -0.180 RESID 57 (E): C 180.979 180.979 178.064 2.915 RESID 57 (E): CA 59.379 59.379 58.352 1.027 RESID 57 (E): CB 28.740 28.740 29.159 -0.419 RESID 57 (E): H 7.591 7.591 8.506 -0.915 RESID 58 (C): N 118.970 118.970 117.964 1.006 RESID 58 (C): HA 3.940 3.940 4.077 -0.137 RESID 58 (C): C 178.089 178.089 176.838 1.251 RESID 58 (C): CA 63.222 63.222 62.165 1.057 RESID 58 (C): CB 26.562 26.562 28.424 -1.862 RESID 58 (C): H 8.206 8.206 7.666 0.540 RESID 59 (L): N 116.873 116.873 120.451 -3.578 RESID 59 (L): HA 4.251 4.251 3.878 0.373 RESID 59 (L): C 179.033 179.033 178.783 0.250 RESID 59 (L): CA 56.039 56.039 57.846 -1.807 RESID 59 (L): CB 41.037 41.037 41.625 -0.588 RESID 59 (L): H 7.726 7.726 8.540 -0.814 RESID 60 (K): N 117.911 117.911 117.531 0.380 RESID 60 (K): HA 4.131 4.131 4.020 0.111 RESID 60 (K): C 177.912 177.912 177.261 0.651 RESID 60 (K): CA 58.537 58.537 58.639 -0.102 RESID 60 (K): CB 32.390 32.390 31.598 0.792 RESID 60 (K): H 7.298 7.298 7.901 -0.603 RESID 61 (E): N 115.507 115.507 118.195 -2.688 RESID 61 (E): HA 3.889 3.889 4.013 -0.124 RESID 61 (E): C 176.576 176.576 176.849 -0.273 RESID 61 (E): CA 57.051 57.051 57.648 -0.597 RESID 61 (E): CB 29.734 29.734 29.994 -0.260 RESID 61 (E): H 7.084 7.084 7.495 -0.411 RESID 62 (Y): N 118.581 118.581 117.263 1.318 RESID 62 (Y): HA 4.706 4.706 4.515 0.191 RESID 62 (Y): C 175.935 175.935 176.104 -0.169 RESID 62 (Y): CA 57.147 57.147 58.239 -1.091 RESID 62 (Y): CB 40.385 40.385 38.581 1.804 RESID 62 (Y): H 7.387 7.387 6.965 0.422 RESID 63 (T): N 109.064 109.064 114.649 -5.585 RESID 63 (T): HA 4.507 4.507 4.433 0.074 RESID 63 (T): C 175.888 175.888 175.058 0.830 RESID 63 (T): CA 61.684 61.684 61.425 0.258 RESID 63 (T): CB 70.092 70.092 69.514 0.578 RESID 63 (T): H 8.471 8.471 8.576 -0.105 RESID 64 (N): N 123.204 123.204 122.069 1.135 RESID 64 (N): HA 5.171 5.171 4.961 0.210 RESID 64 (N): C 175.495 175.495 174.900 0.595 RESID 64 (N): CA 51.137 51.137 52.349 -1.212 RESID 64 (N): CB 39.680 39.680 38.860 0.820 RESID 64 (N): H 7.993 7.993 8.264 -0.271 RESID 65 (P): HA 4.270 4.270 4.281 -0.011 RESID 65 (P): CA 65.692 65.692 65.708 -0.016 RESID 65 (P): CB 32.399 32.399 32.120 0.279 RESID 66 (E): N 118.060 118.060 118.981 -0.921 RESID 66 (E): HA 4.132 4.132 4.166 -0.034 RESID 66 (E): C 180.409 180.409 179.046 1.363 RESID 66 (E): CA 59.374 59.374 59.614 -0.240 RESID 66 (E): CB 28.803 28.803 29.062 -0.259 RESID 66 (E): H 8.297 8.297 8.805 -0.508 RESID 67 (Q): N 120.531 120.531 119.090 1.441 RESID 67 (Q): HA 4.167 4.167 3.958 0.209 RESID 67 (Q): C 179.072 179.072 178.709 0.363 RESID 67 (Q): CA 58.828 58.828 59.184 -0.356 RESID 67 (Q): CB 29.243 29.243 28.470 0.773 RESID 67 (Q): H 7.738 7.738 8.266 -0.528 RESID 68 (I): N 119.632 119.632 117.492 2.140 RESID 68 (I): HA 3.548 3.548 4.030 -0.482 RESID 68 (I): C 178.109 178.109 178.099 0.010 RESID 68 (I): CA 66.597 66.597 64.789 1.808 RESID 68 (I): CB 38.939 38.939 37.562 1.377 RESID 68 (I): H 7.956 7.956 8.258 -0.302 RESID 69 (K): N 117.236 117.236 119.629 -2.393 RESID 69 (K): HA 3.929 3.929 4.134 -0.205 RESID 69 (K): C 180.271 180.271 179.294 0.977 RESID 69 (K): CA 59.921 59.921 59.238 0.683 RESID 69 (K): CB 32.607 32.607 32.499 0.108 RESID 69 (K): H 7.665 7.665 8.058 -0.393 RESID 70 (Q): N 118.748 118.748 121.378 -2.630 RESID 70 (Q): HA 3.855 3.855 4.159 -0.304 RESID 70 (Q): C 179.131 179.131 177.796 1.335 RESID 70 (Q): CA 58.252 58.252 58.656 -0.404 RESID 70 (Q): CB 28.677 28.677 28.246 0.431 RESID 70 (Q): H 7.787 7.787 8.497 -0.710 RESID 71 (W): N 118.896 118.896 120.442 -1.546 RESID 71 (W): HA 4.043 4.043 4.245 -0.202 RESID 71 (W): C 178.679 178.679 178.540 0.139 RESID 71 (W): CA 61.949 61.949 60.275 1.674 RESID 71 (W): CB 28.244 28.244 29.307 -1.063 RESID 71 (W): H 8.374 8.374 8.480 -0.106 RESID 72 (R): N 122.698 122.698 119.635 3.063 RESID 72 (R): HA 3.819 3.819 3.964 -0.145 RESID 72 (R): C 178.561 178.561 177.928 0.633 RESID 72 (R): CA 61.032 61.032 60.801 0.231 RESID 72 (R): CB 30.269 30.269 30.082 0.187 RESID 72 (R): H 8.808 8.808 8.265 0.543 RESID 73 (K): N 116.946 116.946 117.454 -0.508 RESID 73 (K): HA 4.180 4.180 4.212 -0.032 RESID 73 (K): C 179.622 179.622 178.880 0.742 RESID 73 (K): CA 59.535 59.535 59.389 0.146 RESID 73 (K): CB 31.715 31.715 31.794 -0.079 RESID 73 (K): H 7.380 7.380 7.871 -0.491 RESID 74 (N): N 116.434 116.434 120.001 -3.567 RESID 74 (N): HA 4.277 4.277 4.562 -0.285 RESID 74 (N): C 178.148 178.148 178.206 -0.058 RESID 74 (N): CA 55.863 55.863 56.055 -0.192 RESID 74 (N): CB 38.034 38.034 38.094 -0.061 RESID 74 (N): H 8.309 8.309 8.535 -0.226 RESID 75 (L): N 118.967 118.967 122.022 -3.055 RESID 75 (L): HA 4.125 4.125 4.232 -0.107 RESID 75 (L): C 180.251 180.251 178.908 1.343 RESID 75 (L): CA 58.827 58.827 59.208 -0.381 RESID 75 (L): CB 40.984 40.984 41.726 -0.742 RESID 75 (L): H 8.635 8.635 8.675 -0.040 RESID 76 (W): N 118.544 118.544 119.552 -1.008 RESID 76 (W): HA 4.579 4.579 4.295 0.284 RESID 76 (W): C 180.900 180.900 179.298 1.602 RESID 76 (W): CA 61.416 61.416 61.132 0.284 RESID 76 (W): CB 29.098 29.098 29.367 -0.269 RESID 76 (W): H 8.006 8.006 7.945 0.061 RESID 77 (I): N 121.982 121.982 120.273 1.709 RESID 77 (I): HA 3.831 3.831 3.717 0.114 RESID 77 (I): C 181.254 181.254 177.897 3.357 RESID 77 (I): CA 66.041 66.041 65.709 0.332 RESID 77 (I): CB 37.350 37.350 38.187 -0.837 RESID 77 (I): H 8.893 8.893 8.860 0.033 RESID 78 (F): N 123.458 123.458 120.864 2.594 RESID 78 (F): HA 4.044 4.044 4.237 -0.194 RESID 78 (F): C 177.618 177.618 177.341 0.277 RESID 78 (F): CA 63.080 63.080 61.682 1.397 RESID 78 (F): CB 38.710 38.710 39.014 -0.304 RESID 78 (F): H 8.753 8.753 8.225 0.528 RESID 79 (V): N 117.726 117.726 117.487 0.239 RESID 79 (V): HA 3.479 3.479 3.486 -0.007 RESID 79 (V): C 178.876 178.876 178.556 0.320 RESID 79 (V): CA 66.813 66.813 66.267 0.546 RESID 79 (V): CB 31.572 31.572 31.130 0.443 RESID 79 (V): H 8.232 8.232 8.311 -0.079 RESID 80 (S): N 114.568 114.568 115.590 -1.022 RESID 80 (S): HA 4.339 4.339 4.452 -0.113 RESID 80 (S): C 176.261 176.261 176.775 -0.514 RESID 80 (S): CA 61.337 61.337 61.058 0.279 RESID 80 (S): CB 62.712 62.712 63.170 -0.458 RESID 80 (S): H 8.353 8.353 8.321 0.032 RESID 81 (K): N 121.180 121.180 122.066 -0.886 RESID 81 (K): HA 4.198 4.198 4.069 0.129 RESID 81 (K): C 178.305 178.305 178.835 -0.530 RESID 81 (K): CA 57.104 57.104 58.831 -1.727 RESID 81 (K): CB 30.659 30.659 32.318 -1.659 RESID 81 (K): H 7.481 7.481 7.681 -0.200 RESID 82 (F): N 117.950 117.950 118.313 -0.363 RESID 82 (F): HA 4.397 4.397 4.721 -0.324 RESID 82 (F): C 174.787 174.787 175.483 -0.696 RESID 82 (F): CA 58.398 58.398 58.390 0.008 RESID 82 (F): CB 38.937 38.937 37.186 1.751 RESID 82 (F): H 8.256 8.256 7.887 0.369 RESID 83 (T): N 109.995 109.995 111.551 -1.556 RESID 83 (T): HA 4.988 4.988 4.785 0.203 RESID 83 (T): C 174.138 174.138 173.399 0.739 RESID 83 (T): CA 59.609 59.609 59.844 -0.235 RESID 83 (T): CB 71.080 71.080 70.739 0.341 RESID 83 (T): H 7.665 7.665 7.516 0.149 RESID 84 (E): N 119.416 119.416 121.289 -1.873 RESID 84 (E): HA 4.395 4.395 4.219 0.176 RESID 84 (E): C 177.912 177.912 176.399 1.513 RESID 84 (E): CA 56.496 56.496 57.625 -1.129 RESID 84 (E): CB 29.522 29.522 29.549 -0.027 RESID 84 (E): H 8.409 8.409 8.574 -0.165 RESID 85 (F): N 120.265 120.265 121.193 -0.928 RESID 85 (F): HA 4.891 4.891 4.592 0.299 RESID 85 (F): C 175.809 175.809 175.586 0.223 RESID 85 (F): CA 56.109 56.109 57.251 -1.142 RESID 85 (F): CB 41.188 41.188 39.250 1.938 RESID 85 (F): H 8.210 8.210 7.521 0.689 RESID 86 (D): N 118.128 118.128 125.044 -6.916 RESID 86 (D): HA 4.736 4.736 4.619 0.117 RESID 86 (D): C 176.986 176.986 177.291 -0.305 RESID 86 (D): CA 53.183 53.183 54.938 -1.755 RESID 86 (D): CB 42.533 42.533 43.005 -0.472 RESID 86 (D): H 8.119 8.119 8.750 -0.631 RESID 87 (A): N 121.912 121.912 128.014 -6.102 RESID 87 (A): HA 3.989 3.989 4.122 -0.133 RESID 87 (A): C 180.378 180.378 179.418 0.960 RESID 87 (A): CA 56.075 56.075 55.416 0.659 RESID 87 (A): CB 20.207 20.207 18.931 1.276 RESID 87 (A): H 8.757 8.757 8.632 0.125 RESID 88 (R): N 117.072 117.072 117.270 -0.198 RESID 88 (R): HA 3.956 3.956 4.062 -0.106 RESID 88 (R): C 179.975 179.975 177.023 2.952 RESID 88 (R): CA 59.252 59.252 58.896 0.356 RESID 88 (R): CB 29.613 29.613 30.478 -0.865 RESID 88 (R): H 8.147 8.147 8.287 -0.140 RESID 89 (K): N 121.809 121.809 115.431 6.378 RESID 89 (K): HA 3.909 3.909 4.418 -0.509 RESID 89 (K): C 179.505 179.505 178.180 1.325 RESID 89 (K): CA 58.986 58.986 57.209 1.777 RESID 89 (K): CB 32.334 32.334 33.642 -1.308 RESID 89 (K): H 8.022 8.022 7.561 0.461 RESID 90 (L): N 118.429 118.429 122.822 -4.393 RESID 90 (L): HA 3.744 3.744 3.808 -0.064 RESID 90 (L): C 178.069 178.069 177.857 0.212 RESID 90 (L): CA 58.043 58.043 59.308 -1.265 RESID 90 (L): CB 42.462 42.462 41.975 0.487 RESID 90 (L): H 8.139 8.139 8.895 -0.756 RESID 91 (H): N 117.214 117.214 116.038 1.176 RESID 91 (H): HA 3.979 3.979 3.250 0.729 RESID 91 (H): C 178.069 178.069 176.971 1.098 RESID 91 (H): CA 58.178 58.178 57.670 0.508 RESID 91 (H): CB 29.428 29.428 29.239 0.189 RESID 91 (H): H 7.379 7.379 7.530 -0.151 RESID 92 (K): N 118.466 118.466 120.318 -1.852 RESID 92 (K): HA 3.635 3.635 4.004 -0.369 RESID 92 (K): C 180.310 180.310 178.658 1.652 RESID 92 (K): CA 59.924 59.924 58.849 1.075 RESID 92 (K): CB 32.365 32.365 32.539 -0.174 RESID 92 (K): H 7.599 7.599 7.397 0.202 RESID 93 (L): N 120.752 120.752 121.330 -0.578 RESID 93 (L): HA 3.983 3.983 4.031 -0.048 RESID 93 (L): C 181.269 181.269 179.128 2.141 RESID 93 (L): CA 58.000 58.000 58.425 -0.425 RESID 93 (L): CB 42.339 42.339 41.728 0.611 RESID 93 (L): H 8.351 8.351 8.606 -0.255 RESID 94 (Y): N 122.311 122.311 118.856 3.455 RESID 94 (Y): HA 4.136 4.136 3.940 0.196 RESID 94 (Y): C 176.789 176.789 177.449 -0.660 RESID 94 (Y): CA 61.300 61.300 61.397 -0.097 RESID 94 (Y): CB 38.578 38.578 38.272 0.306 RESID 94 (Y): H 8.290 8.290 8.820 -0.530 RESID 95 (K): N 117.851 117.851 118.631 -0.780 RESID 95 (K): HA 3.426 3.426 3.686 -0.260 RESID 95 (K): C 180.684 180.684 178.987 1.697 RESID 95 (K): CA 59.379 59.379 59.542 -0.163 RESID 95 (K): CB 31.248 31.248 32.040 -0.792 RESID 95 (K): H 8.180 8.180 7.881 0.299 RESID 96 (H): N 117.611 117.611 116.925 0.686 RESID 96 (H): HA 4.213 4.213 4.322 -0.109 RESID 96 (H): C 178.266 178.266 177.153 1.113 RESID 96 (H): CA 59.274 59.274 58.996 0.278 RESID 96 (H): CB 30.203 30.203 29.206 0.997 RESID 96 (H): H 8.049 8.049 8.114 -0.065 RESID 97 (A): N 122.617 122.617 121.850 0.767 RESID 97 (A): HA 4.091 4.091 3.706 0.385 RESID 97 (A): C 181.352 181.352 179.517 1.835 RESID 97 (A): CA 54.645 54.645 54.446 0.199 RESID 97 (A): CB 17.769 17.769 17.977 -0.209 RESID 97 (A): H 8.104 8.104 7.833 0.271 RESID 98 (I): N 111.626 111.626 119.327 -7.701 RESID 98 (I): HA 4.109 4.109 3.547 0.562 RESID 98 (I): C 178.561 178.561 177.322 1.239 RESID 98 (I): CA 62.730 62.730 63.364 -0.634 RESID 98 (I): CB 37.646 37.646 37.741 -0.095 RESID 98 (I): H 7.636 7.636 8.129 -0.493 RESID 99 (K): N 124.158 124.158 120.796 3.362 RESID 99 (K): HA 4.045 4.045 4.168 -0.123 RESID 99 (K): C 179.111 179.111 178.523 0.588 RESID 99 (K): CA 59.070 59.070 58.735 0.335 RESID 99 (K): CB 32.172 32.172 32.338 -0.166 RESID 99 (K): H 7.359 7.359 7.761 -0.402 RESID 100 (K): N 118.333 118.333 118.018 0.315 RESID 100 (K): HA 4.143 4.143 4.119 0.024 RESID 100 (K): C 179.111 179.111 178.675 0.436 RESID 100 (K): CA 57.212 57.212 58.558 -1.346 RESID 100 (K): CB 31.742 31.742 32.611 -0.869 RESID 100 (K): H 7.937 7.937 8.052 -0.115 RESID 101 (R): N 121.125 121.125 117.057 4.068 RESID 101 (R): HA 4.129 4.129 4.255 -0.126 RESID 101 (R): C 178.541 178.541 177.428 1.113 RESID 101 (R): CA 58.166 58.166 57.080 1.086 RESID 101 (R): CB 30.591 30.591 31.183 -0.592 RESID 101 (R): H 7.895 7.895 7.629 0.266 RESID 102 (Q): N 119.756 119.756 118.581 1.175 RESID 102 (Q): HA 4.207 4.207 4.520 -0.313 RESID 102 (Q): C 178.129 178.129 174.334 3.795 RESID 102 (Q): CA 56.912 56.912 54.745 2.167 RESID 102 (Q): CB 28.921 28.921 30.203 -1.282 RESID 102 (Q): H 8.167 8.167 7.944 0.223 RESID 103 (E): N 120.553 120.553 124.495 -3.942 RESID 103 (E): HA 4.200 4.200 4.200 0.000 RESID 103 (E): C 178.286 178.286 175.917 2.369 RESID 103 (E): CA 57.505 57.505 57.698 -0.193 RESID 103 (E): CB 29.924 29.924 29.839 0.085 RESID 103 (E): H 8.189 8.189 8.706 -0.517 RESID 104 (S): N 115.381 115.381 122.368 -6.987 RESID 104 (S): HA 4.431 4.431 4.456 -0.025 RESID 104 (S): C 175.750 175.750 175.871 -0.121 RESID 104 (S): CA 59.154 59.154 58.480 0.674 RESID 104 (S): CB 63.456 63.456 64.147 -0.691 RESID 104 (S): H 8.099 8.099 8.732 -0.633 RESID 105 (Q): N 121.635 121.635 118.743 2.892 RESID 105 (Q): HA 4.335 4.335 3.962 0.373 RESID 105 (Q): C 177.008 177.008 175.386 1.622 RESID 105 (Q): CA 56.053 56.053 57.513 -1.460 RESID 105 (Q): CB 29.128 29.128 27.378 1.750 RESID 105 (Q): H 8.170 8.170 8.670 -0.500 RESID 106 (Q): N 120.850 120.850 119.140 1.710 RESID 106 (Q): HA 4.331 4.331 4.261 0.070 RESID 106 (Q): C 176.713 176.713 175.655 1.058 RESID 106 (Q): CA 55.951 55.951 55.176 0.775 RESID 106 (Q): CB 29.254 29.254 29.186 0.068 RESID 106 (Q): H 8.281 8.281 7.807 0.474 RESID 107 (N): N 120.271 120.271 120.012 0.259 RESID 107 (N): HA 4.790 4.790 4.590 0.200 RESID 107 (N): C 175.337 175.337 174.906 0.431 RESID 107 (N): CA 53.353 53.353 53.570 -0.217 RESID 107 (N): CB 39.094 39.094 37.321 1.773 RESID 107 (N): H 8.434 8.434 8.476 -0.042 N HA C CA CB H RESID 3 (L): -3.040 -0.222 1.179 0.381 -1.854 0.379 RESID 4 (G): 0.463 ----- -0.168 -0.136 ----- -0.116 RESID 5 (S): 1.011 -0.296 1.253 0.466 -0.642 0.462 RESID 6 (L): -1.790 0.247 1.664 -0.824 2.052 -0.093 RESID 7 (D): -0.214 -0.050 -0.799 -0.320 -1.788 0.238 RESID 8 (Q): -0.386 0.088 1.526 0.212 -0.246 -0.005 RESID 9 (K): 2.347 0.027 1.525 -0.510 0.296 -0.081 RESID 10 (T): 2.081 -0.341 1.188 1.655 -0.732 0.411 RESID 11 (F): 1.312 -0.359 0.221 1.863 0.531 1.265 RESID 12 (S): -1.439 0.134 1.587 1.256 -0.048 0.606 RESID 13 (I): 1.090 0.103 1.880 2.055 1.926 -0.366 RESID 14 (C): 0.182 -0.233 -0.660 3.612 1.300 0.169 RESID 15 (K): -2.224 -0.482 1.748 0.415 0.213 0.638 RESID 16 (E): 1.082 0.021 1.748 0.707 -0.553 -0.567 RESID 17 (R): -0.748 0.073 0.542 0.147 -0.076 0.478 RESID 18 (M): -4.869 0.249 1.742 -0.945 -0.867 -0.623 RESID 19 (R): 2.481 -0.126 -0.020 1.400 0.361 -0.540 RESID 20 (P): ----- 0.110 ----- 1.165 0.825 ----- RESID 21 (V): -3.354 0.428 0.160 -1.305 -0.744 -0.128 RESID 22 (K): -0.142 -0.088 0.564 -0.167 -0.073 -0.075 RESID 23 (A): -0.538 0.014 1.680 0.079 0.038 0.090 RESID 24 (A): -0.317 0.088 0.777 -0.028 -0.270 -0.441 RESID 25 (L): -0.735 -0.251 0.611 -0.125 -0.426 -0.747 RESID 26 (K): -2.402 0.163 -0.075 -0.837 0.536 -0.369 RESID 27 (Q): -0.346 0.162 1.396 -1.818 1.411 -0.602 RESID 28 (L): 4.767 -0.323 -0.356 2.660 -0.465 0.097 RESID 29 (D): -3.582 0.298 0.314 -2.628 0.606 0.113 RESID 30 (R): -0.245 -0.011 -0.128 -0.510 -0.988 -0.343 RESID 31 (P): ----- -0.226 ----- 0.154 -0.451 ----- RESID 32 (E): 4.442 -0.098 1.462 0.172 0.251 -0.224 RESID 33 (K): 5.711 0.046 2.766 0.582 2.666 0.197 RESID 34 (G): 4.952 ----- 0.440 0.133 ----- 0.638 RESID 35 (L): 1.180 0.108 1.437 -1.420 1.001 -0.511 RESID 36 (S): 8.837 -0.067 2.507 0.732 0.823 1.073 RESID 37 (E): 3.410 -0.317 1.736 2.862 -0.994 0.315 RESID 38 (R): -1.509 -0.043 2.120 0.501 -0.385 0.852 RESID 39 (E): 0.805 -0.145 1.996 -0.138 2.300 -0.755 RESID 40 (Q): 2.999 -0.110 1.270 0.119 0.486 0.213 RESID 41 (L): 1.762 0.182 2.054 -0.023 -0.377 0.333 RESID 42 (E): 0.284 0.036 1.118 0.142 -0.088 -0.524 RESID 43 (H): -0.920 0.227 1.509 -0.932 -0.773 -0.225 RESID 44 (T): 2.988 -0.263 2.661 0.077 0.481 -0.119 RESID 45 (R): -0.109 -0.170 0.083 0.799 1.202 0.184 RESID 46 (Q): -2.438 0.024 2.545 0.439 -0.730 -0.141 RESID 47 (C): -0.947 0.018 0.507 0.423 -0.729 -0.449 RESID 48 (L): -1.646 0.062 0.902 0.209 -0.128 0.196 RESID 49 (I): 2.992 -0.122 0.429 0.974 0.428 -0.271 RESID 50 (K): -2.253 0.090 2.230 -0.412 0.288 -0.079 RESID 51 (I): -0.240 -0.119 0.598 -0.077 1.258 -0.389 RESID 52 (G): 1.263 ----- 3.206 0.311 ----- 0.842 RESID 53 (D): 1.353 0.119 1.913 0.641 -1.788 1.003 RESID 54 (H): 2.945 0.208 1.250 0.280 1.526 -0.483 RESID 55 (I): 1.578 -0.272 0.414 1.893 -0.093 -0.183 RESID 56 (T): -0.183 -0.172 3.102 0.736 0.504 0.210 RESID 57 (E): 1.560 -0.180 2.915 1.027 -0.419 -0.915 RESID 58 (C): 1.006 -0.137 1.251 1.057 -1.862 0.540 RESID 59 (L): -3.578 0.373 0.250 -1.807 -0.588 -0.814 RESID 60 (K): 0.380 0.111 0.651 -0.102 0.792 -0.603 RESID 61 (E): -2.688 -0.124 -0.273 -0.597 -0.260 -0.411 RESID 62 (Y): 1.318 0.191 -0.169 -1.091 1.804 0.422 RESID 63 (T): -5.585 0.074 0.830 0.258 0.578 -0.105 RESID 64 (N): 1.135 0.210 0.595 -1.212 0.820 -0.271 RESID 65 (P): ----- -0.011 ----- -0.016 0.279 ----- RESID 66 (E): -0.921 -0.034 1.363 -0.240 -0.259 -0.508 RESID 67 (Q): 1.441 0.209 0.363 -0.356 0.773 -0.528 RESID 68 (I): 2.140 -0.482 0.010 1.808 1.377 -0.302 RESID 69 (K): -2.393 -0.205 0.977 0.683 0.108 -0.393 RESID 70 (Q): -2.630 -0.304 1.335 -0.404 0.431 -0.710 RESID 71 (W): -1.546 -0.202 0.139 1.674 -1.063 -0.106 RESID 72 (R): 3.063 -0.145 0.633 0.231 0.187 0.543 RESID 73 (K): -0.508 -0.032 0.742 0.146 -0.079 -0.491 RESID 74 (N): -3.567 -0.285 -0.058 -0.192 -0.061 -0.226 RESID 75 (L): -3.055 -0.107 1.343 -0.381 -0.742 -0.040 RESID 76 (W): -1.008 0.284 1.602 0.284 -0.269 0.061 RESID 77 (I): 1.709 0.114 3.357 0.332 -0.837 0.033 RESID 78 (F): 2.594 -0.194 0.277 1.397 -0.304 0.528 RESID 79 (V): 0.239 -0.007 0.320 0.546 0.443 -0.079 RESID 80 (S): -1.022 -0.113 -0.514 0.279 -0.458 0.032 RESID 81 (K): -0.886 0.129 -0.530 -1.727 -1.659 -0.200 RESID 82 (F): -0.363 -0.324 -0.696 0.008 1.751 0.369 RESID 83 (T): -1.556 0.203 0.739 -0.235 0.341 0.149 RESID 84 (E): -1.873 0.176 1.513 -1.129 -0.027 -0.165 RESID 85 (F): -0.928 0.299 0.223 -1.142 1.938 0.689 RESID 86 (D): -6.916 0.117 -0.305 -1.755 -0.472 -0.631 RESID 87 (A): -6.102 -0.133 0.960 0.659 1.276 0.125 RESID 88 (R): -0.198 -0.106 2.952 0.356 -0.865 -0.140 RESID 89 (K): 6.378 -0.509 1.325 1.777 -1.308 0.461 RESID 90 (L): -4.393 -0.064 0.212 -1.265 0.487 -0.756 RESID 91 (H): 1.176 0.729 1.098 0.508 0.189 -0.151 RESID 92 (K): -1.852 -0.369 1.652 1.075 -0.174 0.202 RESID 93 (L): -0.578 -0.048 2.141 -0.425 0.611 -0.255 RESID 94 (Y): 3.455 0.196 -0.660 -0.097 0.306 -0.530 RESID 95 (K): -0.780 -0.260 1.697 -0.163 -0.792 0.299 RESID 96 (H): 0.686 -0.109 1.113 0.278 0.997 -0.065 RESID 97 (A): 0.767 0.385 1.835 0.199 -0.209 0.271 RESID 98 (I): -7.701 0.562 1.239 -0.634 -0.095 -0.493 RESID 99 (K): 3.362 -0.123 0.588 0.335 -0.166 -0.402 RESID 100 (K): 0.315 0.024 0.436 -1.346 -0.869 -0.115 RESID 101 (R): 4.068 -0.126 1.113 1.086 -0.592 0.266 RESID 102 (Q): 1.175 -0.313 3.795 2.167 -1.282 0.223 RESID 103 (E): -3.942 0.000 2.369 -0.193 0.085 -0.517 RESID 104 (S): -6.987 -0.025 -0.121 0.674 -0.691 -0.633 RESID 105 (Q): 2.892 0.373 1.622 -1.460 1.750 -0.500 RESID 106 (Q): 1.710 0.070 1.058 0.775 0.068 0.474 RESID 107 (N): 0.259 0.200 0.431 -0.217 1.773 -0.042 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 102 Average Difference: 0.030 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 109 Average Difference: 0.019 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.451 ppm Count: 103 Average Difference: -1.061 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 106 Average Difference: -0.172 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 103 Average Difference: -0.105 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 102 Average Difference: 0.048 +/- 0.454 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.445 4.445 4.574 -0.129 RESID 2 (P): C 178.089 178.089 176.441 1.648 RESID 2 (P): CA 63.306 63.306 62.480 0.826 RESID 2 (P): CB 32.468 32.468 32.674 -0.206 RESID 3 (L): N 122.239 122.239 122.161 0.078 RESID 3 (L): HA 4.297 4.297 4.318 -0.021 RESID 3 (L): C 178.876 178.876 178.336 0.540 RESID 3 (L): CA 55.529 55.529 54.551 0.978 RESID 3 (L): CB 42.150 42.150 42.732 -0.582 RESID 3 (L): H 8.522 8.522 8.261 0.262 RESID 4 (G): N 109.572 109.572 108.019 1.553 RESID 4 (G): C 174.630 174.630 173.397 1.233 RESID 4 (G): CA 45.333 45.333 44.454 0.879 RESID 4 (G): H 8.349 8.349 8.327 0.022 RESID 5 (S): N 115.481 115.481 116.209 -0.728 RESID 5 (S): HA 4.513 4.513 4.154 0.359 RESID 5 (S): C 174.667 174.667 173.243 1.424 RESID 5 (S): CA 57.801 57.801 58.662 -0.861 RESID 5 (S): CB 64.536 64.536 63.411 1.125 RESID 5 (S): H 8.119 8.119 8.102 0.017 RESID 6 (L): N 121.895 121.895 124.545 -2.650 RESID 6 (L): HA 4.654 4.654 4.373 0.281 RESID 6 (L): C 177.932 177.932 176.832 1.100 RESID 6 (L): CA 53.922 53.922 54.559 -0.637 RESID 6 (L): CB 44.606 44.606 42.324 2.282 RESID 6 (L): H 8.319 8.319 8.275 0.044 RESID 7 (D): N 121.978 121.978 122.895 -0.917 RESID 7 (D): HA 4.606 4.606 4.645 -0.039 RESID 7 (D): C 176.477 176.477 177.308 -0.831 RESID 7 (D): CA 53.218 53.218 53.815 -0.597 RESID 7 (D): CB 40.958 40.958 42.877 -1.919 RESID 7 (D): H 8.318 8.318 8.388 -0.070 RESID 8 (Q): N 119.885 119.885 120.126 -0.241 RESID 8 (Q): HA 4.086 4.086 3.945 0.141 RESID 8 (Q): C 179.710 179.710 178.191 1.519 RESID 8 (Q): CA 59.825 59.825 59.764 0.061 RESID 8 (Q): CB 28.484 28.484 28.751 -0.267 RESID 8 (Q): H 8.746 8.746 8.682 0.064 RESID 9 (K): N 120.863 120.863 118.320 2.543 RESID 9 (K): HA 4.197 4.197 4.159 0.038 RESID 9 (K): C 180.333 180.333 178.887 1.446 RESID 9 (K): CA 59.374 59.374 59.698 -0.324 RESID 9 (K): CB 31.957 31.957 32.177 -0.220 RESID 9 (K): H 8.454 8.454 7.859 0.595 RESID 10 (T): N 118.654 118.654 116.825 1.829 RESID 10 (T): HA 3.985 3.985 4.229 -0.244 RESID 10 (T): C 177.904 177.904 176.680 1.224 RESID 10 (T): CA 67.618 67.618 66.630 0.988 RESID 10 (T): CB 67.523 67.523 68.245 -0.722 RESID 10 (T): H 8.531 8.531 8.084 0.447 RESID 11 (F): N 123.876 123.876 122.906 0.970 RESID 11 (F): HA 3.994 3.994 4.248 -0.254 RESID 11 (F): C 177.676 177.676 177.433 0.243 RESID 11 (F): CA 63.219 63.219 62.173 1.046 RESID 11 (F): CB 39.346 39.346 38.987 0.359 RESID 11 (F): H 9.296 9.296 8.814 0.482 RESID 12 (S): N 114.219 114.219 115.660 -1.441 RESID 12 (S): HA 4.151 4.151 4.190 -0.039 RESID 12 (S): C 177.922 177.922 176.497 1.425 RESID 12 (S): CA 62.899 62.899 61.885 1.014 RESID 12 (S): CB 63.194 63.194 63.057 0.137 RESID 12 (S): H 8.306 8.306 7.649 0.657 RESID 13 (I): N 123.613 123.613 122.602 1.011 RESID 13 (I): HA 3.837 3.837 3.784 0.053 RESID 13 (I): C 179.563 179.563 177.466 2.097 RESID 13 (I): CA 65.100 65.100 62.795 2.305 RESID 13 (I): CB 38.310 38.310 36.606 1.704 RESID 13 (I): H 7.897 7.897 8.373 -0.476 RESID 14 (C): N 118.125 118.125 117.933 0.192 RESID 14 (C): HA 3.551 3.551 3.648 -0.097 RESID 14 (C): C 176.010 176.010 176.469 -0.459 RESID 14 (C): CA 64.572 64.572 62.067 2.505 RESID 14 (C): CB 26.721 26.721 25.647 1.074 RESID 14 (C): H 8.329 8.329 8.041 0.288 RESID 15 (K): N 118.532 118.532 120.903 -2.371 RESID 15 (K): HA 3.149 3.149 3.579 -0.430 RESID 15 (K): C 179.846 179.846 177.868 1.978 RESID 15 (K): CA 59.732 59.732 59.413 0.319 RESID 15 (K): CB 32.092 32.092 32.062 0.030 RESID 15 (K): H 8.025 8.025 7.263 0.762 RESID 16 (E): N 118.138 118.138 116.208 1.930 RESID 16 (E): HA 4.027 4.027 4.036 -0.009 RESID 16 (E): C 180.959 180.959 179.626 1.333 RESID 16 (E): CA 59.142 59.142 58.569 0.573 RESID 16 (E): CB 29.113 29.113 29.711 -0.598 RESID 16 (E): H 7.403 7.403 7.633 -0.230 RESID 17 (R): N 117.969 117.969 118.416 -0.447 RESID 17 (R): HA 4.063 4.063 4.021 0.042 RESID 17 (R): C 179.544 179.544 178.621 0.923 RESID 17 (R): CA 58.155 58.155 57.359 0.796 RESID 17 (R): CB 29.967 29.967 29.751 0.216 RESID 17 (R): H 8.325 8.325 8.264 0.061 RESID 18 (M): N 113.332 113.332 116.778 -3.446 RESID 18 (M): HA 4.561 4.561 4.450 0.111 RESID 18 (M): C 176.890 176.890 176.781 0.109 RESID 18 (M): CA 53.377 53.377 53.334 0.043 RESID 18 (M): CB 29.724 29.724 30.512 -0.788 RESID 18 (M): H 7.718 7.718 8.171 -0.453 RESID 19 (R): N 123.288 123.288 122.047 1.241 RESID 19 (R): HA 4.151 4.151 4.032 0.119 RESID 19 (R): C 176.556 176.556 176.032 0.524 RESID 19 (R): CA 61.133 61.133 62.167 -1.034 RESID 19 (R): CB 28.258 28.258 28.090 0.168 RESID 19 (R): H 7.152 7.152 7.334 -0.182 RESID 20 (P): HA 4.343 4.343 4.176 0.167 RESID 20 (P): CA 65.997 65.997 64.907 1.089 RESID 20 (P): CB 31.840 31.840 30.911 0.929 RESID 21 (V): N 105.802 105.802 111.193 -5.391 RESID 21 (V): HA 4.821 4.821 4.482 0.339 RESID 21 (V): C 176.261 176.261 176.710 -0.449 RESID 21 (V): CA 59.103 59.103 60.824 -1.721 RESID 21 (V): CB 30.856 30.856 32.480 -1.625 RESID 21 (V): H 7.352 7.352 7.429 -0.077 RESID 22 (K): N 122.802 122.802 123.300 -0.498 RESID 22 (K): HA 3.764 3.764 3.826 -0.062 RESID 22 (K): C 178.758 178.758 178.242 0.516 RESID 22 (K): CA 60.332 60.332 60.484 -0.152 RESID 22 (K): CB 32.214 32.214 31.962 0.252 RESID 22 (K): H 7.640 7.640 7.615 0.025 RESID 23 (A): N 120.067 120.067 121.418 -1.351 RESID 23 (A): HA 4.075 4.075 4.044 0.031 RESID 23 (A): C 180.998 180.998 179.261 1.737 RESID 23 (A): CA 55.159 55.159 54.929 0.230 RESID 23 (A): CB 17.914 17.914 17.780 0.134 RESID 23 (A): H 8.571 8.571 8.437 0.134 RESID 24 (A): N 121.068 121.068 120.973 0.095 RESID 24 (A): HA 4.162 4.162 4.001 0.161 RESID 24 (A): C 180.271 180.271 179.384 0.887 RESID 24 (A): CA 54.756 54.756 54.415 0.341 RESID 24 (A): CB 18.193 18.193 18.160 0.033 RESID 24 (A): H 7.320 7.320 7.856 -0.536 RESID 25 (L): N 117.214 117.214 118.973 -1.759 RESID 25 (L): HA 3.711 3.711 3.898 -0.187 RESID 25 (L): C 179.524 179.524 179.517 0.007 RESID 25 (L): CA 57.951 57.951 58.053 -0.102 RESID 25 (L): CB 40.630 40.630 41.689 -1.059 RESID 25 (L): H 7.698 7.698 8.333 -0.635 RESID 26 (K): N 116.336 116.336 118.664 -2.328 RESID 26 (K): HA 4.163 4.163 3.997 0.166 RESID 26 (K): C 179.308 179.308 178.592 0.716 RESID 26 (K): CA 58.414 58.414 59.289 -0.875 RESID 26 (K): CB 32.166 32.166 32.623 -0.457 RESID 26 (K): H 7.675 7.675 7.747 -0.072 RESID 27 (Q): N 116.118 116.118 117.515 -1.397 RESID 27 (Q): HA 4.275 4.275 4.233 0.042 RESID 27 (Q): C 178.679 178.679 178.747 -0.068 RESID 27 (Q): CA 56.807 56.807 58.312 -1.505 RESID 27 (Q): CB 30.020 30.020 28.360 1.660 RESID 27 (Q): H 7.520 7.520 8.339 -0.819 RESID 28 (L): N 121.335 121.335 117.144 4.191 RESID 28 (L): HA 4.153 4.153 4.293 -0.140 RESID 28 (L): C 178.168 178.168 177.542 0.626 RESID 28 (L): CA 58.042 58.042 55.540 2.502 RESID 28 (L): CB 41.911 41.911 41.561 0.350 RESID 28 (L): H 7.506 7.506 7.722 -0.216 RESID 29 (D): N 117.486 117.486 120.167 -2.681 RESID 29 (D): HA 4.914 4.914 4.743 0.171 RESID 29 (D): C 176.772 176.772 175.970 0.802 RESID 29 (D): CA 54.126 54.126 55.087 -0.962 RESID 29 (D): CB 42.715 42.715 43.179 -0.464 RESID 29 (D): H 8.120 8.120 8.287 -0.167 RESID 30 (R): N 119.107 119.107 120.386 -1.279 RESID 30 (R): HA 4.761 4.761 4.799 -0.038 RESID 30 (R): C 173.824 173.824 173.884 -0.060 RESID 30 (R): CA 53.231 53.231 53.016 0.215 RESID 30 (R): CB 31.311 31.311 31.787 -0.476 RESID 30 (R): H 7.701 7.701 8.369 -0.668 RESID 31 (P): HA 4.266 4.266 4.689 -0.423 RESID 31 (P): CA 62.945 62.945 62.304 0.641 RESID 31 (P): CB 32.014 32.014 32.572 -0.558 RESID 32 (E): N 122.391 122.391 121.431 0.960 RESID 32 (E): HA 4.188 4.188 4.280 -0.092 RESID 32 (E): C 177.401 177.401 176.003 1.398 RESID 32 (E): CA 56.389 56.389 56.336 0.053 RESID 32 (E): CB 30.188 30.188 30.818 -0.630 RESID 32 (E): H 8.454 8.454 8.534 -0.080 RESID 33 (K): N 123.127 123.127 119.039 4.088 RESID 33 (K): HA 4.176 4.176 4.731 -0.555 RESID 33 (K): C 178.482 178.482 175.308 3.174 RESID 33 (K): CA 57.127 57.127 56.065 1.062 RESID 33 (K): CB 32.640 32.640 33.880 -1.240 RESID 33 (K): H 8.338 8.338 8.331 0.007 RESID 34 (G): N 109.507 109.507 108.838 0.669 RESID 34 (G): C 175.475 175.475 173.744 1.731 RESID 34 (G): CA 45.318 45.318 44.933 0.385 RESID 34 (G): H 8.643 8.643 8.159 0.484 RESID 35 (L): N 120.392 120.392 119.981 0.411 RESID 35 (L): HA 4.515 4.515 4.675 -0.160 RESID 35 (L): C 178.797 178.797 176.708 2.089 RESID 35 (L): CA 54.449 54.449 53.020 1.429 RESID 35 (L): CB 43.116 43.116 43.787 -0.671 RESID 35 (L): H 7.480 7.480 7.590 -0.110 RESID 36 (S): N 118.629 118.629 115.694 2.935 RESID 36 (S): HA 4.471 4.471 4.543 -0.072 RESID 36 (S): C 175.632 175.632 176.081 -0.449 RESID 36 (S): CA 57.814 57.814 57.842 -0.028 RESID 36 (S): CB 64.678 64.678 64.023 0.655 RESID 36 (S): H 8.838 8.838 8.283 0.555 RESID 37 (E): N 122.722 122.722 124.181 -1.459 RESID 37 (E): HA 4.014 4.014 4.009 0.005 RESID 37 (E): C 179.976 179.976 178.832 1.144 RESID 37 (E): CA 60.578 60.578 59.483 1.095 RESID 37 (E): CB 29.349 29.349 29.506 -0.157 RESID 37 (E): H 9.018 9.018 8.992 0.026 RESID 38 (R): N 118.418 118.418 119.399 -0.981 RESID 38 (R): HA 4.113 4.113 4.327 -0.214 RESID 38 (R): C 180.212 180.212 178.627 1.585 RESID 38 (R): CA 59.448 59.448 58.322 1.126 RESID 38 (R): CB 29.807 29.807 30.044 -0.237 RESID 38 (R): H 8.509 8.509 8.422 0.087 RESID 39 (E): N 119.730 119.730 119.942 -0.212 RESID 39 (E): HA 4.090 4.090 4.005 0.085 RESID 39 (E): C 180.529 180.529 178.996 1.533 RESID 39 (E): CA 58.893 58.893 59.933 -1.040 RESID 39 (E): CB 30.557 30.557 29.124 1.433 RESID 39 (E): H 7.761 7.761 8.640 -0.879 RESID 40 (Q): N 121.665 121.665 117.907 3.758 RESID 40 (Q): HA 4.044 4.044 4.125 -0.081 RESID 40 (Q): C 179.760 179.760 178.450 1.310 RESID 40 (Q): CA 59.370 59.370 59.267 0.103 RESID 40 (Q): CB 28.488 28.488 28.558 -0.070 RESID 40 (Q): H 8.871 8.871 8.008 0.863 RESID 41 (L): N 121.002 121.002 121.109 -0.107 RESID 41 (L): HA 4.227 4.227 4.079 0.148 RESID 41 (L): C 180.841 180.841 178.969 1.872 RESID 41 (L): CA 58.290 58.290 58.059 0.231 RESID 41 (L): CB 41.601 41.601 42.030 -0.429 RESID 41 (L): H 8.140 8.140 8.056 0.084 RESID 42 (E): N 119.818 119.818 119.090 0.728 RESID 42 (E): HA 4.234 4.234 3.885 0.349 RESID 42 (E): C 179.603 179.603 178.845 0.758 RESID 42 (E): CA 58.910 58.910 59.962 -1.052 RESID 42 (E): CB 28.967 28.967 29.424 -0.457 RESID 42 (E): H 7.894 7.894 8.292 -0.398 RESID 43 (H): N 119.964 119.964 119.525 0.439 RESID 43 (H): HA 4.421 4.421 4.267 0.154 RESID 43 (H): C 179.140 179.140 178.152 0.988 RESID 43 (H): CA 59.813 59.813 59.197 0.616 RESID 43 (H): CB 29.444 29.444 30.206 -0.762 RESID 43 (H): H 8.437 8.437 8.501 -0.064 RESID 44 (T): N 117.768 117.768 117.025 0.743 RESID 44 (T): HA 3.884 3.884 3.967 -0.083 RESID 44 (T): C 179.008 179.008 176.495 2.513 RESID 44 (T): CA 67.603 67.603 67.452 0.151 RESID 44 (T): CB 68.981 68.981 68.738 0.243 RESID 44 (T): H 8.589 8.589 8.324 0.265 RESID 45 (R): N 121.750 121.750 121.818 -0.068 RESID 45 (R): HA 3.879 3.879 4.124 -0.245 RESID 45 (R): C 178.817 178.817 178.844 -0.027 RESID 45 (R): CA 60.859 60.859 59.551 1.308 RESID 45 (R): CB 30.716 30.716 29.577 1.139 RESID 45 (R): H 8.255 8.255 8.259 -0.004 RESID 46 (Q): N 116.576 116.576 119.392 -2.816 RESID 46 (Q): HA 4.024 4.024 4.058 -0.034 RESID 46 (Q): C 181.018 181.018 178.498 2.520 RESID 46 (Q): CA 59.575 59.575 59.171 0.404 RESID 46 (Q): CB 27.755 27.755 28.272 -0.517 RESID 46 (Q): H 8.328 8.328 8.709 -0.381 RESID 47 (C): N 118.569 118.569 119.149 -0.580 RESID 47 (C): HA 4.083 4.083 4.147 -0.064 RESID 47 (C): C 177.244 177.244 177.138 0.106 RESID 47 (C): CA 64.104 64.104 64.340 -0.236 RESID 47 (C): CB 27.063 27.063 27.282 -0.218 RESID 47 (C): H 8.029 8.029 8.332 -0.303 RESID 48 (L): N 119.873 119.873 121.558 -1.685 RESID 48 (L): HA 4.069 4.069 4.116 -0.047 RESID 48 (L): C 179.839 179.839 179.144 0.695 RESID 48 (L): CA 58.313 58.313 58.157 0.156 RESID 48 (L): CB 42.225 42.225 41.578 0.647 RESID 48 (L): H 8.539 8.539 8.452 0.087 RESID 49 (I): N 119.523 119.523 116.112 3.411 RESID 49 (I): HA 3.970 3.970 4.146 -0.176 RESID 49 (I): C 178.188 178.188 177.718 0.470 RESID 49 (I): CA 66.211 66.211 65.192 1.019 RESID 49 (I): CB 37.995 37.995 37.210 0.785 RESID 49 (I): H 8.516 8.516 8.575 -0.059 RESID 50 (K): N 118.622 118.622 120.436 -1.814 RESID 50 (K): HA 4.193 4.193 4.066 0.127 RESID 50 (K): C 181.391 181.391 178.895 2.496 RESID 50 (K): CA 59.547 59.547 59.009 0.538 RESID 50 (K): CB 32.590 32.590 32.100 0.490 RESID 50 (K): H 7.522 7.522 7.836 -0.314 RESID 51 (I): N 119.288 119.288 120.180 -0.892 RESID 51 (I): HA 3.449 3.449 3.671 -0.222 RESID 51 (I): C 178.384 178.384 177.827 0.557 RESID 51 (I): CA 65.767 65.767 65.829 -0.062 RESID 51 (I): CB 38.980 38.980 37.839 1.141 RESID 51 (I): H 8.107 8.107 8.391 -0.284 RESID 52 (G): N 108.211 108.211 106.941 1.270 RESID 52 (G): C 178.168 178.168 175.442 2.726 RESID 52 (G): CA 47.064 47.064 46.633 0.431 RESID 52 (G): H 9.224 9.224 8.162 1.062 RESID 53 (D): N 124.013 124.013 123.392 0.621 RESID 53 (D): HA 4.534 4.534 4.399 0.135 RESID 53 (D): C 179.976 179.976 178.457 1.519 RESID 53 (D): CA 57.628 57.628 57.396 0.232 RESID 53 (D): CB 39.282 39.282 40.232 -0.950 RESID 53 (D): H 9.091 9.091 8.386 0.705 RESID 54 (H): N 121.598 121.598 118.987 2.611 RESID 54 (H): HA 4.406 4.406 4.295 0.111 RESID 54 (H): C 178.982 178.982 178.028 0.954 RESID 54 (H): CA 60.460 60.460 59.450 1.010 RESID 54 (H): CB 31.567 31.567 29.733 1.834 RESID 54 (H): H 7.664 7.664 7.854 -0.190 RESID 55 (I): N 121.892 121.892 120.633 1.259 RESID 55 (I): HA 3.184 3.184 3.471 -0.287 RESID 55 (I): C 178.188 178.188 177.562 0.626 RESID 55 (I): CA 67.677 67.677 65.866 1.811 RESID 55 (I): CB 37.244 37.244 37.375 -0.131 RESID 55 (I): H 8.255 8.255 8.593 -0.338 RESID 56 (T): N 115.458 115.458 116.571 -1.113 RESID 56 (T): HA 3.759 3.759 3.891 -0.132 RESID 56 (T): C 180.195 180.195 176.852 3.343 RESID 56 (T): CA 67.551 67.551 67.195 0.356 RESID 56 (T): CB 68.756 68.756 68.531 0.225 RESID 56 (T): H 8.047 8.047 7.888 0.159 RESID 57 (E): N 121.544 121.544 120.651 0.893 RESID 57 (E): HA 3.954 3.954 4.110 -0.156 RESID 57 (E): C 180.979 180.979 178.200 2.779 RESID 57 (E): CA 59.379 59.379 59.055 0.324 RESID 57 (E): CB 28.740 28.740 29.259 -0.519 RESID 57 (E): H 7.591 7.591 8.282 -0.691 RESID 58 (C): N 118.970 118.970 117.126 1.844 RESID 58 (C): HA 3.940 3.940 4.061 -0.121 RESID 58 (C): C 178.089 178.089 176.695 1.394 RESID 58 (C): CA 63.222 63.222 62.587 0.635 RESID 58 (C): CB 26.562 26.562 28.081 -1.520 RESID 58 (C): H 8.206 8.206 7.707 0.499 RESID 59 (L): N 116.873 116.873 120.004 -3.131 RESID 59 (L): HA 4.251 4.251 4.254 -0.003 RESID 59 (L): C 179.033 179.033 179.005 0.028 RESID 59 (L): CA 56.039 56.039 56.561 -0.522 RESID 59 (L): CB 41.037 41.037 40.898 0.139 RESID 59 (L): H 7.726 7.726 8.283 -0.557 RESID 60 (K): N 117.911 117.911 118.311 -0.400 RESID 60 (K): HA 4.131 4.131 4.059 0.072 RESID 60 (K): C 177.912 177.912 177.389 0.523 RESID 60 (K): CA 58.537 58.537 58.714 -0.177 RESID 60 (K): CB 32.390 32.390 31.694 0.696 RESID 60 (K): H 7.298 7.298 8.252 -0.954 RESID 61 (E): N 115.507 115.507 118.407 -2.900 RESID 61 (E): HA 3.889 3.889 3.955 -0.066 RESID 61 (E): C 176.576 176.576 176.632 -0.056 RESID 61 (E): CA 57.051 57.051 57.743 -0.692 RESID 61 (E): CB 29.734 29.734 29.721 0.013 RESID 61 (E): H 7.084 7.084 7.614 -0.530 RESID 62 (Y): N 118.581 118.581 118.190 0.391 RESID 62 (Y): HA 4.706 4.706 4.482 0.224 RESID 62 (Y): C 175.935 175.935 176.713 -0.778 RESID 62 (Y): CA 57.147 57.147 58.003 -0.856 RESID 62 (Y): CB 40.385 40.385 38.935 1.450 RESID 62 (Y): H 7.387 7.387 7.220 0.167 RESID 63 (T): N 109.064 109.064 112.522 -3.458 RESID 63 (T): HA 4.507 4.507 4.258 0.249 RESID 63 (T): C 175.888 175.888 175.035 0.853 RESID 63 (T): CA 61.684 61.684 62.367 -0.683 RESID 63 (T): CB 70.092 70.092 69.613 0.479 RESID 63 (T): H 8.471 8.471 8.299 0.172 RESID 64 (N): N 123.204 123.204 120.858 2.346 RESID 64 (N): HA 5.171 5.171 5.016 0.155 RESID 64 (N): C 175.495 175.495 175.209 0.286 RESID 64 (N): CA 51.137 51.137 51.213 -0.076 RESID 64 (N): CB 39.680 39.680 39.402 0.278 RESID 64 (N): H 7.993 7.993 8.102 -0.109 RESID 65 (P): HA 4.270 4.270 4.351 -0.081 RESID 65 (P): CA 65.692 65.692 65.338 0.354 RESID 65 (P): CB 32.399 32.399 32.007 0.392 RESID 66 (E): N 118.060 118.060 118.745 -0.685 RESID 66 (E): HA 4.132 4.132 4.040 0.092 RESID 66 (E): C 180.409 180.409 179.210 1.199 RESID 66 (E): CA 59.374 59.374 60.033 -0.659 RESID 66 (E): CB 28.803 28.803 28.494 0.309 RESID 66 (E): H 8.297 8.297 8.951 -0.654 RESID 67 (Q): N 120.531 120.531 118.515 2.016 RESID 67 (Q): HA 4.167 4.167 4.040 0.127 RESID 67 (Q): C 179.072 179.072 178.756 0.316 RESID 67 (Q): CA 58.828 58.828 58.981 -0.153 RESID 67 (Q): CB 29.243 29.243 28.521 0.722 RESID 67 (Q): H 7.738 7.738 7.711 0.027 RESID 68 (I): N 119.632 119.632 118.878 0.754 RESID 68 (I): HA 3.548 3.548 3.900 -0.351 RESID 68 (I): C 178.109 178.109 177.807 0.302 RESID 68 (I): CA 66.597 66.597 65.073 1.524 RESID 68 (I): CB 38.939 38.939 37.449 1.490 RESID 68 (I): H 7.956 7.956 8.441 -0.485 RESID 69 (K): N 117.236 117.236 120.159 -2.923 RESID 69 (K): HA 3.929 3.929 3.963 -0.034 RESID 69 (K): C 180.271 180.271 178.923 1.348 RESID 69 (K): CA 59.921 59.921 59.751 0.170 RESID 69 (K): CB 32.607 32.607 32.194 0.413 RESID 69 (K): H 7.665 7.665 8.012 -0.347 RESID 70 (Q): N 118.748 118.748 119.530 -0.782 RESID 70 (Q): HA 3.855 3.855 4.018 -0.163 RESID 70 (Q): C 179.131 179.131 178.281 0.850 RESID 70 (Q): CA 58.252 58.252 59.310 -1.058 RESID 70 (Q): CB 28.677 28.677 28.835 -0.159 RESID 70 (Q): H 7.787 7.787 8.271 -0.484 RESID 71 (W): N 118.896 118.896 119.971 -1.075 RESID 71 (W): HA 4.043 4.043 4.283 -0.240 RESID 71 (W): C 178.679 178.679 178.609 0.070 RESID 71 (W): CA 61.949 61.949 59.923 2.026 RESID 71 (W): CB 28.244 28.244 29.432 -1.188 RESID 71 (W): H 8.374 8.374 8.598 -0.224 RESID 72 (R): N 122.698 122.698 118.624 4.074 RESID 72 (R): HA 3.819 3.819 4.042 -0.223 RESID 72 (R): C 178.561 178.561 178.191 0.370 RESID 72 (R): CA 61.032 61.032 59.767 1.265 RESID 72 (R): CB 30.269 30.269 29.585 0.684 RESID 72 (R): H 8.808 8.808 8.685 0.123 RESID 73 (K): N 116.946 116.946 120.368 -3.422 RESID 73 (K): HA 4.180 4.180 4.080 0.100 RESID 73 (K): C 179.622 179.622 179.336 0.286 RESID 73 (K): CA 59.535 59.535 59.870 -0.335 RESID 73 (K): CB 31.715 31.715 32.208 -0.493 RESID 73 (K): H 7.380 7.380 7.816 -0.436 RESID 74 (N): N 116.434 116.434 118.129 -1.695 RESID 74 (N): HA 4.277 4.277 4.579 -0.302 RESID 74 (N): C 178.148 178.148 177.996 0.152 RESID 74 (N): CA 55.863 55.863 56.039 -0.176 RESID 74 (N): CB 38.034 38.034 38.183 -0.149 RESID 74 (N): H 8.309 8.309 8.551 -0.242 RESID 75 (L): N 118.967 118.967 121.894 -2.927 RESID 75 (L): HA 4.125 4.125 4.189 -0.064 RESID 75 (L): C 180.251 180.251 178.778 1.473 RESID 75 (L): CA 58.827 58.827 59.243 -0.416 RESID 75 (L): CB 40.984 40.984 41.638 -0.654 RESID 75 (L): H 8.635 8.635 8.655 -0.020 RESID 76 (W): N 118.544 118.544 119.469 -0.925 RESID 76 (W): HA 4.579 4.579 4.272 0.307 RESID 76 (W): C 180.900 180.900 179.077 1.823 RESID 76 (W): CA 61.416 61.416 61.491 -0.075 RESID 76 (W): CB 29.098 29.098 29.368 -0.270 RESID 76 (W): H 8.006 8.006 7.901 0.105 RESID 77 (I): N 121.982 121.982 119.509 2.473 RESID 77 (I): HA 3.831 3.831 3.676 0.155 RESID 77 (I): C 181.254 181.254 177.923 3.331 RESID 77 (I): CA 66.041 66.041 65.409 0.632 RESID 77 (I): CB 37.350 37.350 37.984 -0.634 RESID 77 (I): H 8.893 8.893 8.836 0.057 RESID 78 (F): N 123.458 123.458 121.191 2.267 RESID 78 (F): HA 4.044 4.044 4.181 -0.137 RESID 78 (F): C 177.618 177.618 177.732 -0.114 RESID 78 (F): CA 63.080 63.080 61.476 1.604 RESID 78 (F): CB 38.710 38.710 38.796 -0.086 RESID 78 (F): H 8.753 8.753 8.299 0.454 RESID 79 (V): N 117.726 117.726 119.314 -1.588 RESID 79 (V): HA 3.479 3.479 3.419 0.060 RESID 79 (V): C 178.876 178.876 178.122 0.754 RESID 79 (V): CA 66.813 66.813 66.028 0.785 RESID 79 (V): CB 31.572 31.572 31.404 0.168 RESID 79 (V): H 8.232 8.232 8.215 0.017 RESID 80 (S): N 114.568 114.568 113.493 1.075 RESID 80 (S): HA 4.339 4.339 4.357 -0.018 RESID 80 (S): C 176.261 176.261 176.173 0.088 RESID 80 (S): CA 61.337 61.337 60.566 0.771 RESID 80 (S): CB 62.712 62.712 62.767 -0.055 RESID 80 (S): H 8.353 8.353 8.285 0.068 RESID 81 (K): N 121.180 121.180 122.232 -1.052 RESID 81 (K): HA 4.198 4.198 4.108 0.090 RESID 81 (K): C 178.305 178.305 178.712 -0.407 RESID 81 (K): CA 57.104 57.104 58.905 -1.801 RESID 81 (K): CB 30.659 30.659 32.480 -1.821 RESID 81 (K): H 7.481 7.481 7.347 0.134 RESID 82 (F): N 117.950 117.950 118.086 -0.136 RESID 82 (F): HA 4.397 4.397 4.398 -0.001 RESID 82 (F): C 174.787 174.787 174.817 -0.030 RESID 82 (F): CA 58.398 58.398 58.579 -0.181 RESID 82 (F): CB 38.937 38.937 37.297 1.639 RESID 82 (F): H 8.256 8.256 7.926 0.330 RESID 83 (T): N 109.995 109.995 110.689 -0.694 RESID 83 (T): HA 4.988 4.988 4.400 0.588 RESID 83 (T): C 174.138 174.138 173.656 0.482 RESID 83 (T): CA 59.609 59.609 59.971 -0.362 RESID 83 (T): CB 71.080 71.080 70.329 0.752 RESID 83 (T): H 7.665 7.665 7.564 0.101 RESID 84 (E): N 119.416 119.416 120.397 -0.981 RESID 84 (E): HA 4.395 4.395 4.227 0.168 RESID 84 (E): C 177.912 177.912 176.222 1.690 RESID 84 (E): CA 56.496 56.496 58.113 -1.617 RESID 84 (E): CB 29.522 29.522 29.993 -0.471 RESID 84 (E): H 8.409 8.409 8.547 -0.138 RESID 85 (F): N 120.265 120.265 119.083 1.182 RESID 85 (F): HA 4.891 4.891 4.593 0.298 RESID 85 (F): C 175.809 175.809 175.337 0.472 RESID 85 (F): CA 56.109 56.109 56.572 -0.463 RESID 85 (F): CB 41.188 41.188 39.536 1.652 RESID 85 (F): H 8.210 8.210 7.326 0.884 RESID 86 (D): N 118.128 118.128 123.486 -5.358 RESID 86 (D): HA 4.736 4.736 4.582 0.154 RESID 86 (D): C 176.986 176.986 177.703 -0.717 RESID 86 (D): CA 53.183 53.183 55.437 -2.254 RESID 86 (D): CB 42.533 42.533 41.830 0.703 RESID 86 (D): H 8.119 8.119 8.699 -0.580 RESID 87 (A): N 121.912 121.912 127.444 -5.532 RESID 87 (A): HA 3.989 3.989 3.975 0.014 RESID 87 (A): C 180.378 180.378 179.044 1.334 RESID 87 (A): CA 56.075 56.075 55.896 0.179 RESID 87 (A): CB 20.207 20.207 19.000 1.207 RESID 87 (A): H 8.757 8.757 8.325 0.432 RESID 88 (R): N 117.072 117.072 118.239 -1.167 RESID 88 (R): HA 3.956 3.956 3.848 0.108 RESID 88 (R): C 179.975 179.975 178.143 1.832 RESID 88 (R): CA 59.252 59.252 59.407 -0.155 RESID 88 (R): CB 29.613 29.613 29.875 -0.261 RESID 88 (R): H 8.147 8.147 8.604 -0.457 RESID 89 (K): N 121.809 121.809 118.374 3.435 RESID 89 (K): HA 3.909 3.909 4.088 -0.179 RESID 89 (K): C 179.505 179.505 178.633 0.872 RESID 89 (K): CA 58.986 58.986 58.666 0.320 RESID 89 (K): CB 32.334 32.334 32.059 0.275 RESID 89 (K): H 8.022 8.022 7.603 0.419 RESID 90 (L): N 118.429 118.429 122.335 -3.906 RESID 90 (L): HA 3.744 3.744 3.810 -0.066 RESID 90 (L): C 178.069 178.069 177.984 0.085 RESID 90 (L): CA 58.043 58.043 58.552 -0.509 RESID 90 (L): CB 42.462 42.462 42.074 0.388 RESID 90 (L): H 8.139 8.139 8.746 -0.607 RESID 91 (H): N 117.214 117.214 117.061 0.153 RESID 91 (H): HA 3.979 3.979 3.316 0.663 RESID 91 (H): C 178.069 178.069 177.338 0.731 RESID 91 (H): CA 58.178 58.178 59.873 -1.695 RESID 91 (H): CB 29.428 29.428 29.460 -0.032 RESID 91 (H): H 7.379 7.379 8.055 -0.676 RESID 92 (K): N 118.466 118.466 119.608 -1.142 RESID 92 (K): HA 3.635 3.635 4.003 -0.368 RESID 92 (K): C 180.310 180.310 178.825 1.485 RESID 92 (K): CA 59.924 59.924 59.649 0.275 RESID 92 (K): CB 32.365 32.365 32.338 0.027 RESID 92 (K): H 7.599 7.599 7.515 0.084 RESID 93 (L): N 120.752 120.752 120.284 0.468 RESID 93 (L): HA 3.983 3.983 3.947 0.036 RESID 93 (L): C 181.269 181.269 179.207 2.062 RESID 93 (L): CA 58.000 58.000 57.754 0.246 RESID 93 (L): CB 42.339 42.339 40.584 1.755 RESID 93 (L): H 8.351 8.351 8.225 0.126 RESID 94 (Y): N 122.311 122.311 120.568 1.743 RESID 94 (Y): HA 4.136 4.136 4.084 0.052 RESID 94 (Y): C 176.789 176.789 177.438 -0.649 RESID 94 (Y): CA 61.300 61.300 61.783 -0.483 RESID 94 (Y): CB 38.578 38.578 38.326 0.252 RESID 94 (Y): H 8.290 8.290 8.890 -0.600 RESID 95 (K): N 117.851 117.851 119.112 -1.261 RESID 95 (K): HA 3.426 3.426 3.416 0.010 RESID 95 (K): C 180.684 180.684 178.457 2.227 RESID 95 (K): CA 59.379 59.379 59.815 -0.436 RESID 95 (K): CB 31.248 31.248 32.212 -0.964 RESID 95 (K): H 8.180 8.180 7.955 0.225 RESID 96 (H): N 117.611 117.611 117.448 0.163 RESID 96 (H): HA 4.213 4.213 4.231 -0.018 RESID 96 (H): C 178.266 178.266 177.426 0.840 RESID 96 (H): CA 59.274 59.274 59.438 -0.164 RESID 96 (H): CB 30.203 30.203 29.946 0.257 RESID 96 (H): H 8.049 8.049 8.480 -0.431 RESID 97 (A): N 122.617 122.617 122.477 0.140 RESID 97 (A): HA 4.091 4.091 4.068 0.023 RESID 97 (A): C 181.352 181.352 179.518 1.834 RESID 97 (A): CA 54.645 54.645 55.132 -0.487 RESID 97 (A): CB 17.769 17.769 18.248 -0.479 RESID 97 (A): H 8.104 8.104 7.958 0.146 RESID 98 (I): N 111.626 111.626 119.636 -8.010 RESID 98 (I): HA 4.109 4.109 3.569 0.540 RESID 98 (I): C 178.561 178.561 177.112 1.449 RESID 98 (I): CA 62.730 62.730 64.393 -1.663 RESID 98 (I): CB 37.646 37.646 38.018 -0.372 RESID 98 (I): H 7.636 7.636 7.890 -0.254 RESID 99 (K): N 124.158 124.158 119.668 4.490 RESID 99 (K): HA 4.045 4.045 4.053 -0.008 RESID 99 (K): C 179.111 179.111 178.657 0.454 RESID 99 (K): CA 59.070 59.070 59.061 0.009 RESID 99 (K): CB 32.172 32.172 32.167 0.005 RESID 99 (K): H 7.359 7.359 8.139 -0.780 RESID 100 (K): N 118.333 118.333 119.308 -0.975 RESID 100 (K): HA 4.143 4.143 3.984 0.159 RESID 100 (K): C 179.111 179.111 179.133 -0.022 RESID 100 (K): CA 57.212 57.212 58.756 -1.544 RESID 100 (K): CB 31.742 31.742 32.055 -0.313 RESID 100 (K): H 7.937 7.937 7.982 -0.045 RESID 101 (R): N 121.125 121.125 116.141 4.984 RESID 101 (R): HA 4.129 4.129 4.286 -0.157 RESID 101 (R): C 178.541 178.541 177.920 0.621 RESID 101 (R): CA 58.166 58.166 56.437 1.729 RESID 101 (R): CB 30.591 30.591 30.536 0.055 RESID 101 (R): H 7.895 7.895 7.739 0.156 RESID 102 (Q): N 119.756 119.756 119.283 0.473 RESID 102 (Q): HA 4.207 4.207 4.540 -0.333 RESID 102 (Q): C 178.129 178.129 173.776 4.353 RESID 102 (Q): CA 56.912 56.912 54.209 2.703 RESID 102 (Q): CB 28.921 28.921 29.081 -0.160 RESID 102 (Q): H 8.167 8.167 7.900 0.267 RESID 103 (E): N 120.553 120.553 122.129 -1.576 RESID 103 (E): HA 4.200 4.200 4.281 -0.081 RESID 103 (E): C 178.286 178.286 176.530 1.756 RESID 103 (E): CA 57.505 57.505 57.677 -0.172 RESID 103 (E): CB 29.924 29.924 30.031 -0.107 RESID 103 (E): H 8.189 8.189 8.423 -0.234 RESID 104 (S): N 115.381 115.381 120.086 -4.705 RESID 104 (S): HA 4.431 4.431 4.497 -0.066 RESID 104 (S): C 175.750 175.750 174.367 1.383 RESID 104 (S): CA 59.154 59.154 58.268 0.886 RESID 104 (S): CB 63.456 63.456 64.376 -0.920 RESID 104 (S): H 8.099 8.099 8.652 -0.553 RESID 105 (Q): N 121.635 121.635 120.334 1.301 RESID 105 (Q): HA 4.335 4.335 3.987 0.348 RESID 105 (Q): C 177.008 177.008 174.734 2.274 RESID 105 (Q): CA 56.053 56.053 57.068 -1.015 RESID 105 (Q): CB 29.128 29.128 28.860 0.268 RESID 105 (Q): H 8.170 8.170 8.206 -0.036 RESID 106 (Q): N 120.850 120.850 118.154 2.696 RESID 106 (Q): HA 4.331 4.331 4.466 -0.135 RESID 106 (Q): C 176.713 176.713 175.343 1.370 RESID 106 (Q): CA 55.951 55.951 55.870 0.081 RESID 106 (Q): CB 29.254 29.254 30.743 -1.489 RESID 106 (Q): H 8.281 8.281 8.381 -0.100 RESID 107 (N): N 120.271 120.271 123.233 -2.962 RESID 107 (N): HA 4.790 4.790 4.747 0.043 RESID 107 (N): C 175.337 175.337 175.313 0.024 RESID 107 (N): CA 53.353 53.353 53.112 0.241 RESID 107 (N): CB 39.094 39.094 37.608 1.486 RESID 107 (N): H 8.434 8.434 8.749 -0.315 N HA C CA CB H RESID 3 (L): 0.078 -0.021 0.540 0.978 -0.582 0.262 RESID 4 (G): 1.553 ----- 1.233 0.879 ----- 0.022 RESID 5 (S): -0.728 0.359 1.424 -0.861 1.125 0.017 RESID 6 (L): -2.650 0.281 1.100 -0.637 2.282 0.044 RESID 7 (D): -0.917 -0.039 -0.831 -0.597 -1.919 -0.070 RESID 8 (Q): -0.241 0.141 1.519 0.061 -0.267 0.064 RESID 9 (K): 2.543 0.038 1.446 -0.324 -0.220 0.595 RESID 10 (T): 1.829 -0.244 1.224 0.988 -0.722 0.447 RESID 11 (F): 0.970 -0.254 0.243 1.046 0.359 0.482 RESID 12 (S): -1.441 -0.039 1.425 1.014 0.137 0.657 RESID 13 (I): 1.011 0.053 2.097 2.305 1.704 -0.476 RESID 14 (C): 0.192 -0.097 -0.459 2.505 1.074 0.288 RESID 15 (K): -2.371 -0.430 1.978 0.319 0.030 0.762 RESID 16 (E): 1.930 -0.009 1.333 0.573 -0.598 -0.230 RESID 17 (R): -0.447 0.042 0.923 0.796 0.216 0.061 RESID 18 (M): -3.446 0.111 0.109 0.043 -0.788 -0.453 RESID 19 (R): 1.241 0.119 0.524 -1.034 0.168 -0.182 RESID 20 (P): ----- 0.167 ----- 1.089 0.929 ----- RESID 21 (V): -5.391 0.339 -0.449 -1.721 -1.625 -0.077 RESID 22 (K): -0.498 -0.062 0.516 -0.152 0.252 0.025 RESID 23 (A): -1.351 0.031 1.737 0.230 0.134 0.134 RESID 24 (A): 0.095 0.161 0.887 0.341 0.033 -0.536 RESID 25 (L): -1.759 -0.187 0.007 -0.102 -1.059 -0.635 RESID 26 (K): -2.328 0.166 0.716 -0.875 -0.457 -0.072 RESID 27 (Q): -1.397 0.042 -0.068 -1.505 1.660 -0.819 RESID 28 (L): 4.191 -0.140 0.626 2.502 0.350 -0.216 RESID 29 (D): -2.681 0.171 0.802 -0.962 -0.464 -0.167 RESID 30 (R): -1.279 -0.038 -0.060 0.215 -0.476 -0.668 RESID 31 (P): ----- -0.423 ----- 0.641 -0.558 ----- RESID 32 (E): 0.960 -0.092 1.398 0.053 -0.630 -0.080 RESID 33 (K): 4.088 -0.555 3.174 1.062 -1.240 0.007 RESID 34 (G): 0.669 ----- 1.731 0.385 ----- 0.484 RESID 35 (L): 0.411 -0.160 2.089 1.429 -0.671 -0.110 RESID 36 (S): 2.935 -0.072 -0.449 -0.028 0.655 0.555 RESID 37 (E): -1.459 0.005 1.144 1.095 -0.157 0.026 RESID 38 (R): -0.981 -0.214 1.585 1.126 -0.237 0.087 RESID 39 (E): -0.212 0.085 1.533 -1.040 1.433 -0.879 RESID 40 (Q): 3.758 -0.081 1.310 0.103 -0.070 0.863 RESID 41 (L): -0.107 0.148 1.872 0.231 -0.429 0.084 RESID 42 (E): 0.728 0.349 0.758 -1.052 -0.457 -0.398 RESID 43 (H): 0.439 0.154 0.988 0.616 -0.762 -0.064 RESID 44 (T): 0.743 -0.083 2.513 0.151 0.243 0.265 RESID 45 (R): -0.068 -0.245 -0.027 1.308 1.139 -0.004 RESID 46 (Q): -2.816 -0.034 2.520 0.404 -0.517 -0.381 RESID 47 (C): -0.580 -0.064 0.106 -0.236 -0.218 -0.303 RESID 48 (L): -1.685 -0.047 0.695 0.156 0.647 0.087 RESID 49 (I): 3.411 -0.176 0.470 1.019 0.785 -0.059 RESID 50 (K): -1.814 0.127 2.496 0.538 0.490 -0.314 RESID 51 (I): -0.892 -0.222 0.557 -0.062 1.141 -0.284 RESID 52 (G): 1.270 ----- 2.726 0.431 ----- 1.062 RESID 53 (D): 0.621 0.135 1.519 0.232 -0.950 0.705 RESID 54 (H): 2.611 0.111 0.954 1.010 1.834 -0.190 RESID 55 (I): 1.259 -0.287 0.626 1.811 -0.131 -0.338 RESID 56 (T): -1.113 -0.132 3.343 0.356 0.225 0.159 RESID 57 (E): 0.893 -0.156 2.779 0.324 -0.519 -0.691 RESID 58 (C): 1.844 -0.121 1.394 0.635 -1.520 0.499 RESID 59 (L): -3.131 -0.003 0.028 -0.522 0.139 -0.557 RESID 60 (K): -0.400 0.072 0.523 -0.177 0.696 -0.954 RESID 61 (E): -2.900 -0.066 -0.056 -0.692 0.013 -0.530 RESID 62 (Y): 0.391 0.224 -0.778 -0.856 1.450 0.167 RESID 63 (T): -3.458 0.249 0.853 -0.683 0.479 0.172 RESID 64 (N): 2.346 0.155 0.286 -0.076 0.278 -0.109 RESID 65 (P): ----- -0.081 ----- 0.354 0.392 ----- RESID 66 (E): -0.685 0.092 1.199 -0.659 0.309 -0.654 RESID 67 (Q): 2.016 0.127 0.316 -0.153 0.722 0.027 RESID 68 (I): 0.754 -0.351 0.302 1.524 1.490 -0.485 RESID 69 (K): -2.923 -0.034 1.348 0.170 0.413 -0.347 RESID 70 (Q): -0.782 -0.163 0.850 -1.058 -0.159 -0.484 RESID 71 (W): -1.075 -0.240 0.070 2.026 -1.188 -0.224 RESID 72 (R): 4.074 -0.223 0.370 1.265 0.684 0.123 RESID 73 (K): -3.422 0.100 0.286 -0.335 -0.493 -0.436 RESID 74 (N): -1.695 -0.302 0.152 -0.176 -0.149 -0.242 RESID 75 (L): -2.927 -0.064 1.473 -0.416 -0.654 -0.020 RESID 76 (W): -0.925 0.307 1.823 -0.075 -0.270 0.105 RESID 77 (I): 2.473 0.155 3.331 0.632 -0.634 0.057 RESID 78 (F): 2.267 -0.137 -0.114 1.604 -0.086 0.454 RESID 79 (V): -1.588 0.060 0.754 0.785 0.168 0.017 RESID 80 (S): 1.075 -0.018 0.088 0.771 -0.055 0.068 RESID 81 (K): -1.052 0.090 -0.407 -1.801 -1.821 0.134 RESID 82 (F): -0.136 -0.001 -0.030 -0.181 1.639 0.330 RESID 83 (T): -0.694 0.588 0.482 -0.362 0.752 0.101 RESID 84 (E): -0.981 0.168 1.690 -1.617 -0.471 -0.138 RESID 85 (F): 1.182 0.298 0.472 -0.463 1.652 0.884 RESID 86 (D): -5.358 0.154 -0.717 -2.254 0.703 -0.580 RESID 87 (A): -5.532 0.014 1.334 0.179 1.207 0.432 RESID 88 (R): -1.167 0.108 1.832 -0.155 -0.261 -0.457 RESID 89 (K): 3.435 -0.179 0.872 0.320 0.275 0.419 RESID 90 (L): -3.906 -0.066 0.085 -0.509 0.388 -0.607 RESID 91 (H): 0.153 0.663 0.731 -1.695 -0.032 -0.676 RESID 92 (K): -1.142 -0.368 1.485 0.275 0.027 0.084 RESID 93 (L): 0.468 0.036 2.062 0.246 1.755 0.126 RESID 94 (Y): 1.743 0.052 -0.649 -0.483 0.252 -0.600 RESID 95 (K): -1.261 0.010 2.227 -0.436 -0.964 0.225 RESID 96 (H): 0.163 -0.018 0.840 -0.164 0.257 -0.431 RESID 97 (A): 0.140 0.023 1.834 -0.487 -0.479 0.146 RESID 98 (I): -8.010 0.540 1.449 -1.663 -0.372 -0.254 RESID 99 (K): 4.490 -0.008 0.454 0.009 0.005 -0.780 RESID 100 (K): -0.975 0.159 -0.022 -1.544 -0.313 -0.045 RESID 101 (R): 4.984 -0.157 0.621 1.729 0.055 0.156 RESID 102 (Q): 0.473 -0.333 4.353 2.703 -0.160 0.267 RESID 103 (E): -1.576 -0.081 1.756 -0.172 -0.107 -0.234 RESID 104 (S): -4.705 -0.066 1.383 0.886 -0.920 -0.553 RESID 105 (Q): 1.301 0.348 2.274 -1.015 0.268 -0.036 RESID 106 (Q): 2.696 -0.135 1.370 0.081 -1.489 -0.100 RESID 107 (N): -2.962 0.043 0.024 0.241 1.486 -0.315 DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 102 Average Difference: 0.266 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 109 Average Difference: -0.000 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 103 Average Difference: -0.999 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 106 Average Difference: -0.147 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 103 Average Difference: -0.073 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 102 Average Difference: 0.062 +/- 0.410 ppm