For BMRB entry 25576: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 117.450 -1.083 RESID 2 (S): HA 4.458 4.458 4.302 0.156 RESID 2 (S): C 174.579 174.579 175.485 -0.906 RESID 2 (S): CA 58.539 58.539 60.734 -2.195 RESID 2 (S): CB 63.940 63.940 62.907 1.033 RESID 2 (S): H 8.127 8.127 8.485 -0.358 RESID 3 (D): N 122.355 122.355 117.512 4.843 RESID 3 (D): HA 4.566 4.566 4.604 -0.038 RESID 3 (D): C 176.445 176.445 175.648 0.797 RESID 3 (D): CA 54.819 54.819 53.426 1.393 RESID 3 (D): CB 40.939 40.939 38.717 2.222 RESID 3 (D): H 8.360 8.360 8.504 -0.144 RESID 4 (Q): N 119.955 119.955 116.762 3.193 RESID 4 (Q): HA 4.262 4.262 4.323 -0.061 RESID 4 (Q): C 176.138 176.138 175.639 0.499 RESID 4 (Q): CA 55.933 55.933 56.174 -0.241 RESID 4 (Q): CB 29.411 29.411 28.710 0.700 RESID 4 (Q): H 8.250 8.250 7.504 0.746 RESID 5 (E): N 121.392 121.392 118.732 2.660 RESID 5 (E): HA 4.203 4.203 4.342 -0.139 RESID 5 (E): C 176.137 176.137 175.002 1.135 RESID 5 (E): CA 56.480 56.480 56.001 0.479 RESID 5 (E): CB 30.261 30.261 30.471 -0.210 RESID 5 (E): H 8.292 8.292 7.893 0.399 RESID 6 (A): N 125.339 125.339 123.052 2.287 RESID 6 (A): HA 4.261 4.261 4.436 -0.175 RESID 6 (A): C 177.348 177.348 175.788 1.560 RESID 6 (A): CA 52.319 52.319 51.554 0.765 RESID 6 (A): CB 19.120 19.120 20.966 -1.847 RESID 6 (A): H 8.253 8.253 8.120 0.133 RESID 7 (K): N 122.299 122.299 118.933 3.366 RESID 7 (K): HA 4.573 4.573 4.772 -0.199 RESID 7 (K): CA 54.062 54.062 52.863 1.199 RESID 7 (K): CB 32.588 32.588 31.874 0.714 RESID 7 (K): H 8.302 8.302 8.586 -0.284 RESID 8 (P): HA 4.425 4.425 4.506 -0.081 RESID 8 (P): C 177.020 177.020 176.071 0.949 RESID 8 (P): CA 63.029 63.029 63.387 -0.358 RESID 8 (P): CB 32.158 32.158 31.647 0.511 RESID 9 (S): N 116.888 116.888 120.092 -3.204 RESID 9 (S): HA 4.479 4.479 4.734 -0.255 RESID 9 (S): C 174.261 174.261 173.815 0.446 RESID 9 (S): CA 58.299 58.299 57.593 0.706 RESID 9 (S): CB 63.848 63.848 64.112 -0.264 RESID 9 (S): H 8.596 8.596 8.756 -0.160 RESID 10 (T): N 115.838 115.838 113.475 2.363 RESID 10 (T): HA 4.334 4.334 4.255 0.079 RESID 10 (T): C 176.158 176.158 174.285 1.873 RESID 10 (T): CA 61.966 61.966 61.774 0.192 RESID 10 (T): CB 69.581 69.581 69.622 -0.041 RESID 10 (T): H 8.247 8.247 7.770 0.477 RESID 11 (E): N 122.975 122.975 124.967 -1.992 RESID 11 (E): HA 4.237 4.237 4.244 -0.007 RESID 11 (E): C 175.920 175.920 175.382 0.538 RESID 11 (E): CA 56.779 56.779 56.657 0.122 RESID 11 (E): CB 29.869 29.869 29.611 0.258 RESID 11 (E): H 8.355 8.355 8.658 -0.303 RESID 12 (D): N 122.117 122.117 126.318 -4.201 RESID 12 (D): HA 4.562 4.562 4.586 -0.024 RESID 12 (D): C 176.402 176.402 175.603 0.799 RESID 12 (D): CA 54.224 54.224 55.679 -1.455 RESID 12 (D): CB 41.161 41.161 41.563 -0.402 RESID 12 (D): H 8.411 8.411 8.740 -0.329 RESID 13 (L): N 123.695 123.695 114.225 9.470 RESID 13 (L): HA 4.306 4.306 4.795 -0.489 RESID 13 (L): C 178.231 178.231 175.984 2.247 RESID 13 (L): CA 55.384 55.384 53.468 1.915 RESID 13 (L): CB 42.132 42.132 44.676 -2.544 RESID 13 (L): H 8.391 8.391 7.365 1.026 RESID 14 (G): N 108.928 108.928 106.193 2.735 RESID 14 (G): C 174.014 174.014 173.452 0.562 RESID 14 (G): CA 45.600 45.600 45.319 0.281 RESID 14 (G): H 8.456 8.456 8.428 0.028 RESID 15 (D): N 120.427 120.427 122.418 -1.991 RESID 15 (D): HA 4.544 4.544 4.901 -0.357 RESID 15 (D): C 176.810 176.810 175.175 1.635 RESID 15 (D): CA 54.389 54.389 54.001 0.388 RESID 15 (D): CB 41.153 41.153 40.771 0.382 RESID 15 (D): H 8.207 8.207 8.385 -0.178 RESID 16 (K): N 121.257 121.257 121.960 -0.703 RESID 16 (K): HA 4.269 4.269 4.539 -0.270 RESID 16 (K): C 176.470 176.470 174.948 1.522 RESID 16 (K): CA 56.579 56.579 55.340 1.238 RESID 16 (K): CB 29.470 29.470 34.169 -4.699 RESID 16 (K): H 8.302 8.302 8.174 0.128 RESID 17 (K): N 122.205 122.205 120.771 1.434 RESID 17 (K): HA 4.267 4.267 4.578 -0.311 RESID 17 (K): C 176.837 176.837 176.350 0.487 RESID 17 (K): CA 56.177 56.177 55.946 0.231 RESID 17 (K): CB 32.684 32.684 33.236 -0.552 RESID 17 (K): H 8.383 8.383 8.290 0.093 RESID 18 (E): N 121.859 121.859 119.998 1.861 RESID 18 (E): HA 4.252 4.252 4.467 -0.215 RESID 18 (E): C 176.964 176.964 175.398 1.566 RESID 18 (E): CA 57.094 57.094 55.874 1.220 RESID 18 (E): CB 30.261 30.261 30.441 -0.180 RESID 18 (E): H 8.497 8.497 8.314 0.183 RESID 19 (G): N 109.716 109.716 108.318 1.398 RESID 19 (G): C 173.520 173.520 173.750 -0.230 RESID 19 (G): CA 45.386 45.386 46.114 -0.728 RESID 19 (G): H 8.447 8.447 8.314 0.133 RESID 20 (E): N 119.640 119.640 119.650 -0.010 RESID 20 (E): HA 4.255 4.255 4.586 -0.331 RESID 20 (E): C 175.453 175.453 175.270 0.183 RESID 20 (E): CA 56.726 56.726 55.451 1.275 RESID 20 (E): CB 30.806 30.806 31.442 -0.635 RESID 20 (E): H 8.227 8.227 8.558 -0.331 RESID 21 (Y): N 119.301 119.301 118.117 1.184 RESID 21 (Y): HA 5.083 5.083 4.604 0.479 RESID 21 (Y): C 175.805 175.805 174.835 0.970 RESID 21 (Y): CA 57.427 57.427 56.684 0.744 RESID 21 (Y): CB 41.620 41.620 39.319 2.301 RESID 21 (Y): H 8.367 8.367 7.282 1.085 RESID 22 (I): N 116.642 116.642 116.790 -0.148 RESID 22 (I): HA 4.787 4.787 4.718 0.069 RESID 22 (I): C 173.467 173.467 174.717 -1.250 RESID 22 (I): CA 59.685 59.685 59.054 0.631 RESID 22 (I): CB 42.383 42.383 41.663 0.719 RESID 22 (I): H 9.151 9.151 9.073 0.078 RESID 23 (K): N 124.306 124.306 119.842 4.464 RESID 23 (K): HA 5.289 5.289 5.381 -0.092 RESID 23 (K): C 175.553 175.553 175.911 -0.358 RESID 23 (K): CA 55.629 55.629 55.274 0.355 RESID 23 (K): CB 33.744 33.744 34.648 -0.903 RESID 23 (K): H 8.623 8.623 8.288 0.335 RESID 24 (L): N 124.177 124.177 121.740 2.437 RESID 24 (L): HA 4.974 4.974 5.109 -0.135 RESID 24 (L): C 175.910 175.910 174.352 1.558 RESID 24 (L): CA 52.835 52.835 54.057 -1.222 RESID 24 (L): CB 46.661 46.661 47.148 -0.487 RESID 24 (L): H 8.940 8.940 9.174 -0.234 RESID 25 (K): N 120.635 120.635 120.417 0.218 RESID 25 (K): HA 4.714 4.714 4.824 -0.110 RESID 25 (K): C 174.125 174.125 174.158 -0.033 RESID 25 (K): CA 55.122 55.122 53.510 1.612 RESID 25 (K): CB 34.919 34.919 36.495 -1.576 RESID 25 (K): H 8.621 8.621 8.709 -0.088 RESID 26 (V): N 124.130 124.130 124.860 -0.730 RESID 26 (V): HA 5.043 5.043 4.703 0.340 RESID 26 (V): C 176.195 176.195 174.341 1.854 RESID 26 (V): CA 61.193 61.193 60.560 0.633 RESID 26 (V): CB 32.270 32.270 35.734 -3.464 RESID 26 (V): H 9.113 9.113 8.665 0.448 RESID 27 (I): N 128.245 128.245 126.725 1.520 RESID 27 (I): HA 5.012 5.012 4.455 0.557 RESID 27 (I): C 175.976 175.976 175.009 0.967 RESID 27 (I): CA 59.910 59.910 58.540 1.370 RESID 27 (I): CB 39.851 39.851 37.648 2.203 RESID 27 (I): H 9.063 9.063 8.452 0.611 RESID 28 (G): N 113.332 113.332 112.329 1.003 RESID 28 (G): C 175.505 175.505 175.489 0.016 RESID 28 (G): CA 43.958 43.958 43.850 0.108 RESID 28 (G): H 8.485 8.485 7.926 0.559 RESID 29 (Q): N 120.493 120.493 118.250 2.243 RESID 29 (Q): HA 4.113 4.113 4.031 0.082 RESID 29 (Q): C 176.003 176.003 176.805 -0.802 RESID 29 (Q): CA 57.808 57.808 57.639 0.169 RESID 29 (Q): CB 28.735 28.735 28.734 0.001 RESID 29 (Q): H 8.768 8.768 8.847 -0.079 RESID 30 (D): N 118.342 118.342 118.648 -0.306 RESID 30 (D): HA 4.537 4.537 4.741 -0.204 RESID 30 (D): C 176.461 176.461 175.614 0.847 RESID 30 (D): CA 53.271 53.271 53.538 -0.267 RESID 30 (D): CB 39.867 39.867 41.112 -1.245 RESID 30 (D): H 8.335 8.335 7.701 0.634 RESID 31 (S): N 111.069 111.069 113.110 -2.041 RESID 31 (S): HA 4.044 4.044 4.180 -0.136 RESID 31 (S): C 173.554 173.554 173.322 0.232 RESID 31 (S): CA 60.529 60.529 58.560 1.969 RESID 31 (S): CB 62.268 62.268 62.241 0.027 RESID 31 (S): H 7.997 7.997 8.021 -0.024 RESID 32 (S): N 117.489 117.489 116.334 1.155 RESID 32 (S): HA 4.380 4.380 4.371 0.009 RESID 32 (S): C 173.550 173.550 174.199 -0.649 RESID 32 (S): CA 58.590 58.590 59.032 -0.442 RESID 32 (S): CB 64.008 64.008 62.807 1.200 RESID 32 (S): H 8.081 8.081 8.085 -0.004 RESID 33 (E): N 121.738 121.738 126.459 -4.721 RESID 33 (E): HA 5.131 5.131 5.060 0.071 RESID 33 (E): C 175.317 175.317 175.991 -0.674 RESID 33 (E): CA 55.212 55.212 55.819 -0.607 RESID 33 (E): CB 32.596 32.596 30.225 2.371 RESID 33 (E): H 8.616 8.616 8.085 0.531 RESID 34 (I): N 124.389 124.389 125.070 -0.681 RESID 34 (I): HA 4.359 4.359 4.513 -0.154 RESID 34 (I): C 174.612 174.612 175.072 -0.460 RESID 34 (I): CA 60.266 60.266 59.264 1.002 RESID 34 (I): CB 40.906 40.906 40.176 0.730 RESID 34 (I): H 8.670 8.670 8.475 0.195 RESID 35 (H): N 125.683 125.683 124.498 1.185 RESID 35 (H): HA 5.597 5.597 4.912 0.685 RESID 35 (H): C 174.902 174.902 174.180 0.722 RESID 35 (H): CA 54.765 54.765 53.987 0.778 RESID 35 (H): CB 32.411 32.411 32.395 0.016 RESID 35 (H): H 8.699 8.699 8.628 0.071 RESID 36 (F): N 119.920 119.920 117.966 1.954 RESID 36 (F): HA 4.949 4.949 5.102 -0.153 RESID 36 (F): C 174.000 174.000 173.624 0.376 RESID 36 (F): CA 57.003 57.003 55.696 1.308 RESID 36 (F): CB 44.431 44.431 41.029 3.402 RESID 36 (F): H 9.103 9.103 8.094 1.009 RESID 37 (K): N 123.747 123.747 122.262 1.485 RESID 37 (K): HA 4.294 4.294 5.488 -1.194 RESID 37 (K): C 176.145 176.145 175.743 0.402 RESID 37 (K): CA 55.448 55.448 55.630 -0.182 RESID 37 (K): CB 33.467 33.467 34.031 -0.564 RESID 37 (K): H 8.787 8.787 8.616 0.171 RESID 38 (V): N 119.736 119.736 118.462 1.274 RESID 38 (V): HA 4.957 4.957 4.538 0.419 RESID 38 (V): C 174.245 174.245 174.187 0.058 RESID 38 (V): CA 58.935 58.935 58.998 -0.063 RESID 38 (V): CB 35.429 35.429 35.713 -0.284 RESID 38 (V): H 9.138 9.138 9.117 0.021 RESID 39 (K): N 122.359 122.359 121.430 0.929 RESID 39 (K): HA 3.837 3.837 4.365 -0.528 RESID 39 (K): C 179.383 179.383 177.982 1.401 RESID 39 (K): CA 56.814 56.814 56.763 0.051 RESID 39 (K): CB 30.576 30.576 33.250 -2.674 RESID 39 (K): H 8.611 8.611 8.576 0.035 RESID 40 (M): N 119.929 119.929 120.968 -1.039 RESID 40 (M): HA 4.103 4.103 4.282 -0.179 RESID 40 (M): C 176.546 176.546 176.950 -0.404 RESID 40 (M): CA 57.320 57.320 58.937 -1.617 RESID 40 (M): CB 30.903 30.903 32.800 -1.897 RESID 40 (M): H 8.562 8.562 9.016 -0.454 RESID 41 (T): N 100.263 100.263 110.008 -9.745 RESID 41 (T): HA 4.349 4.349 4.447 -0.098 RESID 41 (T): C 174.506 174.506 174.441 0.065 RESID 41 (T): CA 60.147 60.147 61.288 -1.141 RESID 41 (T): CB 68.836 68.836 68.219 0.617 RESID 41 (T): H 6.974 6.974 8.032 -1.058 RESID 42 (T): N 120.616 120.616 115.926 4.690 RESID 42 (T): HA 4.187 4.187 4.541 -0.354 RESID 42 (T): C 174.052 174.052 173.083 0.969 RESID 42 (T): CA 63.153 63.153 59.935 3.218 RESID 42 (T): CB 69.645 69.645 71.183 -1.538 RESID 42 (T): H 7.192 7.192 7.340 -0.148 RESID 43 (H): N 126.236 126.236 121.755 4.481 RESID 43 (H): HA 4.411 4.411 4.558 -0.147 RESID 43 (H): C 178.431 178.431 176.723 1.708 RESID 43 (H): CA 57.366 57.366 56.147 1.219 RESID 43 (H): CB 30.155 30.155 30.704 -0.549 RESID 43 (H): H 8.807 8.807 8.600 0.207 RESID 44 (L): N 124.757 124.757 125.169 -0.412 RESID 44 (L): HA 3.983 3.983 4.111 -0.128 RESID 44 (L): C 177.051 177.051 177.959 -0.908 RESID 44 (L): CA 58.790 58.790 55.977 2.813 RESID 44 (L): CB 41.240 41.240 41.167 0.073 RESID 44 (L): H 9.349 9.349 8.983 0.366 RESID 45 (K): N 121.424 121.424 118.939 2.485 RESID 45 (K): HA 3.584 3.584 3.787 -0.203 RESID 45 (K): C 176.867 176.867 178.161 -1.294 RESID 45 (K): CA 60.662 60.662 59.300 1.362 RESID 45 (K): CB 33.389 33.389 31.129 2.260 RESID 45 (K): H 8.543 8.543 7.803 0.740 RESID 46 (K): N 114.033 114.033 118.770 -4.737 RESID 46 (K): HA 4.087 4.087 4.127 -0.040 RESID 46 (K): C 178.977 178.977 178.507 0.470 RESID 46 (K): CA 58.615 58.615 59.125 -0.510 RESID 46 (K): CB 31.643 31.643 31.764 -0.121 RESID 46 (K): H 7.517 7.517 7.471 0.046 RESID 47 (L): N 121.871 121.871 121.494 0.377 RESID 47 (L): HA 3.660 3.660 3.759 -0.099 RESID 47 (L): C 177.575 177.575 178.159 -0.584 RESID 47 (L): CA 58.514 58.514 57.577 0.938 RESID 47 (L): CB 41.890 41.890 41.609 0.280 RESID 47 (L): H 6.739 6.739 7.202 -0.463 RESID 48 (K): N 118.246 118.246 118.997 -0.751 RESID 48 (K): HA 3.081 3.081 4.091 -1.010 RESID 48 (K): C 178.700 178.700 178.954 -0.254 RESID 48 (K): CA 59.712 59.712 60.379 -0.667 RESID 48 (K): CB 32.411 32.411 32.042 0.369 RESID 48 (K): H 7.556 7.556 8.248 -0.692 RESID 49 (E): N 118.092 118.092 117.906 0.186 RESID 49 (E): HA 3.973 3.973 3.932 0.041 RESID 49 (E): C 179.453 179.453 178.655 0.798 RESID 49 (E): CA 59.627 59.627 58.974 0.653 RESID 49 (E): CB 30.120 30.120 28.843 1.277 RESID 49 (E): H 8.500 8.500 8.308 0.192 RESID 50 (S): N 115.646 115.646 116.859 -1.213 RESID 50 (S): HA 4.260 4.260 4.138 0.122 RESID 50 (S): C 177.171 177.171 176.563 0.608 RESID 50 (S): CA 61.947 61.947 62.161 -0.214 RESID 50 (S): CB 63.258 63.258 63.226 0.032 RESID 50 (S): H 7.966 7.966 7.766 0.200 RESID 51 (Y): N 122.610 122.610 119.283 3.327 RESID 51 (Y): HA 4.026 4.026 4.469 -0.443 RESID 51 (Y): C 177.374 177.374 177.117 0.257 RESID 51 (Y): CA 63.608 63.608 59.668 3.940 RESID 51 (Y): CB 38.618 38.618 37.634 0.984 RESID 51 (Y): H 8.833 8.833 8.071 0.762 RESID 52 (C): N 117.395 117.395 119.915 -2.520 RESID 52 (C): HA 3.915 3.915 3.764 0.151 RESID 52 (C): C 177.182 177.182 176.571 0.611 RESID 52 (C): CA 65.108 65.108 64.609 0.499 RESID 52 (C): CB 26.151 26.151 27.175 -1.024 RESID 52 (C): H 8.676 8.676 7.369 1.307 RESID 53 (Q): N 119.196 119.196 118.956 0.240 RESID 53 (Q): HA 4.109 4.109 3.975 0.134 RESID 53 (Q): C 179.105 179.105 178.259 0.846 RESID 53 (Q): CA 58.973 58.973 58.319 0.654 RESID 53 (Q): CB 28.211 28.211 27.984 0.227 RESID 53 (Q): H 8.322 8.322 8.191 0.131 RESID 54 (R): N 120.139 120.139 119.894 0.245 RESID 54 (R): HA 4.018 4.018 4.100 -0.082 RESID 54 (R): C 178.300 178.300 178.607 -0.307 RESID 54 (R): CA 58.552 58.552 58.428 0.124 RESID 54 (R): CB 29.669 29.669 29.810 -0.141 RESID 54 (R): H 8.011 8.011 7.733 0.278 RESID 55 (Q): N 114.160 114.160 116.458 -2.298 RESID 55 (Q): HA 4.251 4.251 4.349 -0.098 RESID 55 (Q): C 176.410 176.410 176.927 -0.517 RESID 55 (Q): CA 55.119 55.119 56.536 -1.417 RESID 55 (Q): CB 29.424 29.424 29.391 0.033 RESID 55 (Q): H 7.806 7.806 7.817 -0.011 RESID 56 (G): N 109.749 109.749 107.615 2.134 RESID 56 (G): C 174.908 174.908 174.077 0.831 RESID 56 (G): CA 46.658 46.658 45.322 1.336 RESID 56 (G): H 7.932 7.932 7.890 0.042 RESID 57 (V): N 111.990 111.990 116.467 -4.477 RESID 57 (V): HA 4.941 4.941 4.725 0.216 RESID 57 (V): CA 57.534 57.534 57.650 -0.116 RESID 57 (V): CB 32.697 32.697 33.509 -0.812 RESID 57 (V): H 7.651 7.651 7.557 0.094 RESID 58 (P): HA 4.528 4.528 4.567 -0.039 RESID 58 (P): C 179.169 179.169 178.041 1.128 RESID 58 (P): CA 62.211 62.211 62.408 -0.197 RESID 58 (P): CB 32.543 32.543 32.763 -0.220 RESID 59 (M): N 124.522 124.522 119.218 5.304 RESID 59 (M): HA 4.703 4.703 4.272 0.431 RESID 59 (M): C 177.459 177.459 176.319 1.140 RESID 59 (M): CA 58.247 58.247 58.042 0.205 RESID 59 (M): CB 32.795 32.795 32.314 0.481 RESID 59 (M): H 9.002 9.002 8.873 0.129 RESID 60 (N): N 113.185 113.185 113.692 -0.507 RESID 60 (N): HA 4.673 4.673 4.679 -0.006 RESID 60 (N): C 175.674 175.674 176.016 -0.342 RESID 60 (N): CA 53.935 53.935 53.471 0.464 RESID 60 (N): CB 37.217 37.217 37.645 -0.428 RESID 60 (N): H 8.424 8.424 8.431 -0.007 RESID 61 (S): N 113.092 113.092 114.578 -1.486 RESID 61 (S): HA 4.500 4.500 4.555 -0.055 RESID 61 (S): C 173.455 173.455 173.648 -0.193 RESID 61 (S): CA 59.609 59.609 60.042 -0.433 RESID 61 (S): CB 64.812 64.812 64.147 0.665 RESID 61 (S): H 7.931 7.931 7.644 0.287 RESID 62 (L): N 120.961 120.961 117.058 3.903 RESID 62 (L): HA 5.109 5.109 5.161 -0.052 RESID 62 (L): C 175.588 175.588 175.621 -0.033 RESID 62 (L): CA 53.575 53.575 52.949 0.626 RESID 62 (L): CB 46.262 46.262 45.057 1.205 RESID 62 (L): H 7.265 7.265 7.161 0.104 RESID 63 (R): N 120.142 120.142 119.143 0.999 RESID 63 (R): HA 4.668 4.668 4.330 0.338 RESID 63 (R): C 172.784 172.784 174.894 -2.110 RESID 63 (R): CA 54.488 54.488 54.526 -0.038 RESID 63 (R): CB 33.111 33.111 32.303 0.808 RESID 63 (R): H 8.993 8.993 8.875 0.118 RESID 64 (F): N 122.537 122.537 122.048 0.489 RESID 64 (F): HA 4.959 4.959 5.543 -0.584 RESID 64 (F): C 174.150 174.150 174.323 -0.173 RESID 64 (F): CA 56.347 56.347 54.946 1.401 RESID 64 (F): CB 40.762 40.762 39.472 1.290 RESID 64 (F): H 8.923 8.923 8.087 0.836 RESID 65 (L): N 124.212 124.212 119.900 4.312 RESID 65 (L): HA 5.290 5.290 5.698 -0.408 RESID 65 (L): C 175.903 175.903 174.402 1.501 RESID 65 (L): CA 53.729 53.729 53.399 0.330 RESID 65 (L): CB 46.385 46.385 46.238 0.147 RESID 65 (L): H 9.738 9.738 9.244 0.494 RESID 66 (F): N 119.384 119.384 120.650 -1.266 RESID 66 (F): HA 5.202 5.202 4.989 0.213 RESID 66 (F): C 175.017 175.017 174.782 0.235 RESID 66 (F): CA 56.291 56.291 57.663 -1.372 RESID 66 (F): CB 41.700 41.700 42.758 -1.058 RESID 66 (F): H 8.968 8.968 9.019 -0.051 RESID 67 (E): N 129.196 129.196 124.579 4.617 RESID 67 (E): HA 3.540 3.540 3.587 -0.047 RESID 67 (E): C 176.778 176.778 176.119 0.659 RESID 67 (E): CA 56.769 56.769 56.685 0.084 RESID 67 (E): CB 26.897 26.897 27.326 -0.429 RESID 67 (E): H 9.381 9.381 8.663 0.718 RESID 68 (G): N 103.263 103.263 105.388 -2.125 RESID 68 (G): C 173.651 173.651 173.152 0.499 RESID 68 (G): CA 45.476 45.476 44.943 0.533 RESID 68 (G): H 8.858 8.858 8.283 0.575 RESID 69 (Q): N 120.732 120.732 118.179 2.553 RESID 69 (Q): HA 4.589 4.589 4.709 -0.120 RESID 69 (Q): C 175.204 175.204 174.497 0.707 RESID 69 (Q): CA 53.776 53.776 54.186 -0.410 RESID 69 (Q): CB 30.660 30.660 32.059 -1.399 RESID 69 (Q): H 7.996 7.996 8.067 -0.071 RESID 70 (R): N 125.102 125.102 123.571 1.531 RESID 70 (R): HA 4.395 4.395 4.685 -0.290 RESID 70 (R): C 177.004 177.004 176.105 0.899 RESID 70 (R): CA 57.305 57.305 56.138 1.167 RESID 70 (R): CB 30.511 30.511 31.030 -0.519 RESID 70 (R): H 8.823 8.823 8.740 0.083 RESID 71 (I): N 126.949 126.949 122.249 4.700 RESID 71 (I): HA 4.477 4.477 4.702 -0.225 RESID 71 (I): C 176.145 176.145 175.984 0.161 RESID 71 (I): CA 61.337 61.337 58.830 2.507 RESID 71 (I): CB 39.067 39.067 37.073 1.994 RESID 71 (I): H 9.020 9.020 8.710 0.310 RESID 72 (A): N 139.307 139.307 130.608 8.699 RESID 72 (A): HA 4.334 4.334 4.474 -0.140 RESID 72 (A): C 177.973 177.973 177.885 0.088 RESID 72 (A): CA 50.785 50.785 50.132 0.653 RESID 72 (A): CB 18.407 18.407 20.700 -2.293 RESID 72 (A): H 10.910 10.910 7.881 3.029 RESID 73 (D): N 120.493 120.493 118.409 2.084 RESID 73 (D): HA 3.823 3.823 4.199 -0.376 RESID 73 (D): C 176.104 176.104 176.140 -0.036 RESID 73 (D): CA 57.113 57.113 56.641 0.472 RESID 73 (D): CB 40.032 40.032 40.525 -0.493 RESID 73 (D): H 8.770 8.770 8.658 0.112 RESID 74 (N): N 109.526 109.526 115.620 -6.094 RESID 74 (N): HA 4.245 4.245 3.735 0.510 RESID 74 (N): C 176.050 176.050 174.240 1.810 RESID 74 (N): CA 52.073 52.073 52.332 -0.259 RESID 74 (N): CB 37.343 37.343 38.408 -1.065 RESID 74 (N): H 7.738 7.738 8.043 -0.305 RESID 75 (H): N 119.821 119.821 120.344 -0.523 RESID 75 (H): HA 4.908 4.908 4.514 0.394 RESID 75 (H): C 175.680 175.680 174.030 1.650 RESID 75 (H): CA 56.606 56.606 55.937 0.669 RESID 75 (H): CB 33.549 33.549 31.191 2.358 RESID 75 (H): H 7.149 7.149 7.600 -0.451 RESID 76 (T): N 108.304 108.304 113.755 -5.451 RESID 76 (T): HA 5.197 5.197 5.199 -0.002 RESID 76 (T): CA 57.594 57.594 57.661 -0.067 RESID 76 (T): CB 70.033 70.033 71.216 -1.183 RESID 76 (T): H 7.303 7.303 8.217 -0.914 RESID 77 (P): HA 4.241 4.241 4.155 0.086 RESID 77 (P): C 178.445 178.445 177.961 0.484 RESID 77 (P): CA 65.724 65.724 65.122 0.602 RESID 77 (P): CB 32.479 32.479 31.899 0.580 RESID 78 (K): N 115.329 115.329 116.232 -0.903 RESID 78 (K): HA 3.956 3.956 4.066 -0.110 RESID 78 (K): C 179.328 179.328 178.754 0.574 RESID 78 (K): CA 59.012 59.012 59.133 -0.121 RESID 78 (K): CB 32.845 32.845 31.626 1.219 RESID 78 (K): H 8.073 8.073 7.650 0.423 RESID 79 (E): N 120.840 120.840 119.395 1.445 RESID 79 (E): HA 3.957 3.957 4.146 -0.189 RESID 79 (E): C 178.566 178.566 178.368 0.198 RESID 79 (E): CA 58.790 58.790 58.179 0.611 RESID 79 (E): CB 30.290 30.290 29.353 0.937 RESID 79 (E): H 7.978 7.978 7.513 0.465 RESID 80 (L): N 115.072 115.072 117.793 -2.721 RESID 80 (L): HA 4.222 4.222 4.354 -0.132 RESID 80 (L): C 176.602 176.602 177.395 -0.793 RESID 80 (L): CA 54.613 54.613 54.989 -0.376 RESID 80 (L): CB 42.453 42.453 42.050 0.403 RESID 80 (L): H 7.486 7.486 7.927 -0.441 RESID 81 (G): N 108.019 108.019 107.042 0.977 RESID 81 (G): C 175.390 175.390 174.098 1.292 RESID 81 (G): CA 46.622 46.622 45.208 1.414 RESID 81 (G): H 7.644 7.644 7.323 0.321 RESID 82 (M): N 117.606 117.606 118.043 -0.437 RESID 82 (M): HA 4.185 4.185 4.857 -0.672 RESID 82 (M): C 174.482 174.482 175.003 -0.521 RESID 82 (M): CA 57.019 57.019 54.681 2.338 RESID 82 (M): CB 34.089 34.089 35.866 -1.777 RESID 82 (M): H 7.628 7.628 8.165 -0.537 RESID 83 (E): N 120.980 120.980 117.710 3.270 RESID 83 (E): HA 4.457 4.457 4.756 -0.299 RESID 83 (E): C 174.297 174.297 175.231 -0.934 RESID 83 (E): CA 53.875 53.875 54.273 -0.398 RESID 83 (E): CB 33.937 33.937 32.257 1.680 RESID 83 (E): H 9.314 9.314 7.957 1.357 RESID 84 (E): N 119.063 119.063 120.578 -1.515 RESID 84 (E): HA 4.199 4.199 4.209 -0.010 RESID 84 (E): C 177.527 177.527 176.559 0.968 RESID 84 (E): CA 58.549 58.549 56.998 1.552 RESID 84 (E): CB 29.993 29.993 29.167 0.826 RESID 84 (E): H 8.341 8.341 8.554 -0.213 RESID 85 (E): N 118.840 118.840 117.528 1.312 RESID 85 (E): HA 3.645 3.645 3.790 -0.145 RESID 85 (E): C 175.047 175.047 175.531 -0.484 RESID 85 (E): CA 58.846 58.846 58.037 0.809 RESID 85 (E): CB 26.691 26.691 28.967 -2.276 RESID 85 (E): H 9.357 9.357 9.036 0.321 RESID 86 (D): N 120.217 120.217 120.381 -0.164 RESID 86 (D): HA 4.880 4.880 4.626 0.254 RESID 86 (D): C 174.417 174.417 174.613 -0.196 RESID 86 (D): CA 55.822 55.822 55.828 -0.006 RESID 86 (D): CB 41.926 41.926 42.567 -0.641 RESID 86 (D): H 8.155 8.155 7.663 0.492 RESID 87 (V): N 116.641 116.641 119.971 -3.330 RESID 87 (V): HA 4.924 4.924 5.107 -0.183 RESID 87 (V): C 176.064 176.064 174.422 1.642 RESID 87 (V): CA 61.311 61.311 60.047 1.264 RESID 87 (V): CB 35.067 35.067 34.650 0.417 RESID 87 (V): H 8.191 8.191 8.227 -0.036 RESID 88 (I): N 127.353 127.353 126.514 0.839 RESID 88 (I): HA 4.845 4.845 4.693 0.152 RESID 88 (I): C 174.967 174.967 173.819 1.148 RESID 88 (I): CA 59.381 59.381 59.735 -0.354 RESID 88 (I): CB 40.984 40.984 41.087 -0.103 RESID 88 (I): H 9.165 9.165 8.976 0.189 RESID 89 (E): N 125.851 125.851 123.687 2.164 RESID 89 (E): HA 4.820 4.820 4.636 0.184 RESID 89 (E): C 175.262 175.262 174.847 0.415 RESID 89 (E): CA 55.158 55.158 54.992 0.166 RESID 89 (E): CB 33.359 33.359 32.123 1.236 RESID 89 (E): H 8.858 8.858 8.734 0.124 RESID 90 (V): N 119.735 119.735 125.535 -5.800 RESID 90 (V): HA 4.817 4.817 5.420 -0.603 RESID 90 (V): C 174.870 174.870 174.615 0.255 RESID 90 (V): CA 59.412 59.412 60.116 -0.704 RESID 90 (V): CB 34.031 34.031 34.296 -0.265 RESID 90 (V): H 7.770 7.770 8.367 -0.597 RESID 91 (Y): N 124.243 124.243 123.933 0.310 RESID 91 (Y): HA 4.621 4.621 4.791 -0.170 RESID 91 (Y): C 174.588 174.588 174.674 -0.086 RESID 91 (Y): CA 56.018 56.018 56.329 -0.311 RESID 91 (Y): CB 42.641 42.641 41.930 0.711 RESID 91 (Y): H 8.540 8.540 8.901 -0.361 RESID 92 (Q): N 120.784 120.784 119.901 0.883 RESID 92 (Q): HA 4.529 4.529 4.615 -0.086 RESID 92 (Q): C 176.679 176.679 175.480 1.199 RESID 92 (Q): CA 56.135 56.135 54.806 1.329 RESID 92 (Q): CB 29.342 29.342 29.685 -0.343 RESID 92 (Q): H 8.726 8.726 8.694 0.032 RESID 93 (E): N 125.131 125.131 124.076 1.055 RESID 93 (E): HA 4.364 4.364 4.559 -0.195 RESID 93 (E): C 176.244 176.244 176.405 -0.161 RESID 93 (E): CA 56.111 56.111 55.785 0.326 RESID 93 (E): CB 30.517 30.517 30.223 0.294 RESID 93 (E): H 8.419 8.419 8.965 -0.546 RESID 94 (Q): N 122.912 122.912 120.364 2.548 RESID 94 (Q): HA 4.439 4.439 4.188 0.251 RESID 94 (Q): C 176.135 176.135 176.072 0.063 RESID 94 (Q): CA 55.585 55.585 56.849 -1.264 RESID 94 (Q): CB 29.513 29.513 29.376 0.137 RESID 94 (Q): H 8.780 8.780 7.932 0.848 RESID 95 (T): N 116.094 116.094 111.979 4.115 RESID 95 (T): HA 4.294 4.294 4.522 -0.228 RESID 95 (T): C 175.136 175.136 174.320 0.816 RESID 95 (T): CA 61.971 61.971 61.331 0.640 RESID 95 (T): CB 69.829 69.829 69.296 0.533 RESID 95 (T): H 8.392 8.392 8.056 0.336 RESID 96 (G): N 111.858 111.858 113.905 -2.047 RESID 96 (G): C 173.704 173.704 174.577 -0.873 RESID 96 (G): CA 45.424 45.424 44.885 0.539 RESID 96 (G): H 8.508 8.508 8.753 -0.245 N HA C CA CB H RESID 3 (D): 4.843 -0.038 0.797 1.393 2.222 -0.144 RESID 4 (Q): 3.193 -0.061 0.499 -0.241 0.700 0.746 RESID 5 (E): 2.660 -0.139 1.135 0.479 -0.210 0.399 RESID 6 (A): 2.287 -0.175 1.560 0.765 -1.847 0.133 RESID 7 (K): 3.366 -0.199 ----- 1.199 0.714 -0.284 RESID 8 (P): ----- -0.081 0.949 -0.358 0.511 ----- RESID 9 (S): -3.204 -0.255 0.446 0.706 -0.264 -0.160 RESID 10 (T): 2.363 0.079 1.873 0.192 -0.041 0.477 RESID 11 (E): -1.992 -0.007 0.538 0.122 0.258 -0.303 RESID 12 (D): -4.201 -0.024 0.799 -1.455 -0.402 -0.329 RESID 13 (L): 9.470 -0.489 2.247 1.915 -2.544 1.026 RESID 14 (G): 2.735 ----- 0.562 0.281 ----- 0.028 RESID 15 (D): -1.991 -0.357 1.635 0.388 0.382 -0.178 RESID 16 (K): -0.703 -0.270 1.522 1.238 -4.699 0.128 RESID 17 (K): 1.434 -0.311 0.487 0.231 -0.552 0.093 RESID 18 (E): 1.861 -0.215 1.566 1.220 -0.180 0.183 RESID 19 (G): 1.398 ----- -0.230 -0.728 ----- 0.133 RESID 20 (E): -0.010 -0.331 0.183 1.275 -0.635 -0.331 RESID 21 (Y): 1.184 0.479 0.970 0.744 2.301 1.085 RESID 22 (I): -0.148 0.069 -1.250 0.631 0.719 0.078 RESID 23 (K): 4.464 -0.092 -0.358 0.355 -0.903 0.335 RESID 24 (L): 2.437 -0.135 1.558 -1.222 -0.487 -0.234 RESID 25 (K): 0.218 -0.110 -0.033 1.612 -1.576 -0.088 RESID 26 (V): -0.730 0.340 1.854 0.633 -3.464 0.448 RESID 27 (I): 1.520 0.557 0.967 1.370 2.203 0.611 RESID 28 (G): 1.003 ----- 0.016 0.108 ----- 0.559 RESID 29 (Q): 2.243 0.082 -0.802 0.169 0.001 -0.079 RESID 30 (D): -0.306 -0.204 0.847 -0.267 -1.245 0.634 RESID 31 (S): -2.041 -0.136 0.232 1.969 0.027 -0.024 RESID 32 (S): 1.155 0.009 -0.649 -0.442 1.200 -0.004 RESID 33 (E): -4.721 0.071 -0.674 -0.607 2.371 0.531 RESID 34 (I): -0.681 -0.154 -0.460 1.002 0.730 0.195 RESID 35 (H): 1.185 0.685 0.722 0.778 0.016 0.071 RESID 36 (F): 1.954 -0.153 0.376 1.308 3.402 1.009 RESID 37 (K): 1.485 -1.194 0.402 -0.182 -0.564 0.171 RESID 38 (V): 1.274 0.419 0.058 -0.063 -0.284 0.021 RESID 39 (K): 0.929 -0.528 1.401 0.051 -2.674 0.035 RESID 40 (M): -1.039 -0.179 -0.404 -1.617 -1.897 -0.454 RESID 41 (T): -9.745 -0.098 0.065 -1.141 0.617 -1.058 RESID 42 (T): 4.690 -0.354 0.969 3.218 -1.538 -0.148 RESID 43 (H): 4.481 -0.147 1.708 1.219 -0.549 0.207 RESID 44 (L): -0.412 -0.128 -0.908 2.813 0.073 0.366 RESID 45 (K): 2.485 -0.203 -1.294 1.362 2.260 0.740 RESID 46 (K): -4.737 -0.040 0.470 -0.510 -0.121 0.046 RESID 47 (L): 0.377 -0.099 -0.584 0.938 0.280 -0.463 RESID 48 (K): -0.751 -1.010 -0.254 -0.667 0.369 -0.692 RESID 49 (E): 0.186 0.041 0.798 0.653 1.277 0.192 RESID 50 (S): -1.213 0.122 0.608 -0.214 0.032 0.200 RESID 51 (Y): 3.327 -0.443 0.257 3.940 0.984 0.762 RESID 52 (C): -2.520 0.151 0.611 0.499 -1.024 1.307 RESID 53 (Q): 0.240 0.134 0.846 0.654 0.227 0.131 RESID 54 (R): 0.245 -0.082 -0.307 0.124 -0.141 0.278 RESID 55 (Q): -2.298 -0.098 -0.517 -1.417 0.033 -0.011 RESID 56 (G): 2.134 ----- 0.831 1.336 ----- 0.042 RESID 57 (V): -4.477 0.216 ----- -0.116 -0.812 0.094 RESID 58 (P): ----- -0.039 1.128 -0.197 -0.220 ----- RESID 59 (M): 5.304 0.431 1.140 0.205 0.481 0.129 RESID 60 (N): -0.507 -0.006 -0.342 0.464 -0.428 -0.007 RESID 61 (S): -1.486 -0.055 -0.193 -0.433 0.665 0.287 RESID 62 (L): 3.903 -0.052 -0.033 0.626 1.205 0.104 RESID 63 (R): 0.999 0.338 -2.110 -0.038 0.808 0.118 RESID 64 (F): 0.489 -0.584 -0.173 1.401 1.290 0.836 RESID 65 (L): 4.312 -0.408 1.501 0.330 0.147 0.494 RESID 66 (F): -1.266 0.213 0.235 -1.372 -1.058 -0.051 RESID 67 (E): 4.617 -0.047 0.659 0.084 -0.429 0.718 RESID 68 (G): -2.125 ----- 0.499 0.533 ----- 0.575 RESID 69 (Q): 2.553 -0.120 0.707 -0.410 -1.399 -0.071 RESID 70 (R): 1.531 -0.290 0.899 1.167 -0.519 0.083 RESID 71 (I): 4.700 -0.225 0.161 2.507 1.994 0.310 RESID 72 (A): 8.699 -0.140 0.088 0.653 -2.293 3.029 RESID 73 (D): 2.084 -0.376 -0.036 0.472 -0.493 0.112 RESID 74 (N): -6.094 0.510 1.810 -0.259 -1.065 -0.305 RESID 75 (H): -0.523 0.394 1.650 0.669 2.358 -0.451 RESID 76 (T): -5.451 -0.002 ----- -0.067 -1.183 -0.914 RESID 77 (P): ----- 0.086 0.484 0.602 0.580 ----- RESID 78 (K): -0.903 -0.110 0.574 -0.121 1.219 0.423 RESID 79 (E): 1.445 -0.189 0.198 0.611 0.937 0.465 RESID 80 (L): -2.721 -0.132 -0.793 -0.376 0.403 -0.441 RESID 81 (G): 0.977 ----- 1.292 1.414 ----- 0.321 RESID 82 (M): -0.437 -0.672 -0.521 2.338 -1.777 -0.537 RESID 83 (E): 3.270 -0.299 -0.934 -0.398 1.680 1.357 RESID 84 (E): -1.515 -0.010 0.968 1.552 0.826 -0.213 RESID 85 (E): 1.312 -0.145 -0.484 0.809 -2.276 0.321 RESID 86 (D): -0.164 0.254 -0.196 -0.006 -0.641 0.492 RESID 87 (V): -3.330 -0.183 1.642 1.264 0.417 -0.036 RESID 88 (I): 0.839 0.152 1.148 -0.354 -0.103 0.189 RESID 89 (E): 2.164 0.184 0.415 0.166 1.236 0.124 RESID 90 (V): -5.800 -0.603 0.255 -0.704 -0.265 -0.597 RESID 91 (Y): 0.310 -0.170 -0.086 -0.311 0.711 -0.361 RESID 92 (Q): 0.883 -0.086 1.199 1.329 -0.343 0.032 RESID 93 (E): 1.055 -0.195 -0.161 0.326 0.294 -0.546 RESID 94 (Q): 2.548 0.251 0.063 -1.264 0.137 0.848 RESID 95 (T): 4.115 -0.228 0.816 0.640 0.533 0.336 RESID 96 (G): -2.047 ----- -0.873 0.539 ----- -0.245 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 92 Average Difference: -0.539 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 102 Average Difference: 0.080 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 92 Average Difference: -0.395 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 95 Average Difference: -0.419 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 88 Average Difference: 0.003 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 92 Average Difference: -0.164 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.515 -0.148 RESID 2 (S): HA 4.458 4.458 4.607 -0.149 RESID 2 (S): C 174.579 174.579 174.198 0.381 RESID 2 (S): CA 58.539 58.539 58.823 -0.284 RESID 2 (S): CB 63.940 63.940 63.680 0.260 RESID 2 (S): H 8.127 8.127 8.169 -0.042 RESID 3 (D): N 122.355 122.355 119.492 2.863 RESID 3 (D): HA 4.566 4.566 4.403 0.163 RESID 3 (D): C 176.445 176.445 175.505 0.940 RESID 3 (D): CA 54.819 54.819 55.524 -0.705 RESID 3 (D): CB 40.939 40.939 39.594 1.345 RESID 3 (D): H 8.360 8.360 8.351 0.009 RESID 4 (Q): N 119.955 119.955 117.260 2.695 RESID 4 (Q): HA 4.262 4.262 4.295 -0.033 RESID 4 (Q): C 176.138 176.138 175.437 0.701 RESID 4 (Q): CA 55.933 55.933 56.354 -0.421 RESID 4 (Q): CB 29.411 29.411 29.733 -0.322 RESID 4 (Q): H 8.250 8.250 8.170 0.080 RESID 5 (E): N 121.392 121.392 119.722 1.670 RESID 5 (E): HA 4.203 4.203 4.660 -0.457 RESID 5 (E): C 176.137 176.137 174.775 1.362 RESID 5 (E): CA 56.480 56.480 55.276 1.204 RESID 5 (E): CB 30.261 30.261 30.849 -0.588 RESID 5 (E): H 8.292 8.292 8.031 0.261 RESID 6 (A): N 125.339 125.339 123.830 1.509 RESID 6 (A): HA 4.261 4.261 4.598 -0.337 RESID 6 (A): C 177.348 177.348 175.964 1.384 RESID 6 (A): CA 52.319 52.319 52.167 0.152 RESID 6 (A): CB 19.120 19.120 20.180 -1.060 RESID 6 (A): H 8.253 8.253 8.265 -0.012 RESID 7 (K): N 122.299 122.299 119.583 2.716 RESID 7 (K): HA 4.573 4.573 4.776 -0.203 RESID 7 (K): CA 54.062 54.062 53.310 0.752 RESID 7 (K): CB 32.588 32.588 31.932 0.656 RESID 7 (K): H 8.302 8.302 8.260 0.042 RESID 8 (P): HA 4.425 4.425 4.366 0.059 RESID 8 (P): C 177.020 177.020 177.748 -0.728 RESID 8 (P): CA 63.029 63.029 62.909 0.120 RESID 8 (P): CB 32.158 32.158 32.308 -0.150 RESID 9 (S): N 116.888 116.888 118.279 -1.391 RESID 9 (S): HA 4.479 4.479 4.185 0.294 RESID 9 (S): C 174.261 174.261 175.554 -1.293 RESID 9 (S): CA 58.299 58.299 60.970 -2.671 RESID 9 (S): CB 63.848 63.848 63.231 0.617 RESID 9 (S): H 8.596 8.596 8.681 -0.085 RESID 10 (T): N 115.838 115.838 113.961 1.877 RESID 10 (T): HA 4.334 4.334 4.088 0.246 RESID 10 (T): C 176.158 176.158 174.570 1.588 RESID 10 (T): CA 61.966 61.966 63.144 -1.178 RESID 10 (T): CB 69.581 69.581 68.892 0.689 RESID 10 (T): H 8.247 8.247 7.829 0.418 RESID 11 (E): N 122.975 122.975 120.948 2.027 RESID 11 (E): HA 4.237 4.237 4.322 -0.085 RESID 11 (E): C 175.920 175.920 177.780 -1.860 RESID 11 (E): CA 56.779 56.779 55.903 0.876 RESID 11 (E): CB 29.869 29.869 30.574 -0.705 RESID 11 (E): H 8.355 8.355 7.531 0.824 RESID 12 (D): N 122.117 122.117 125.420 -3.303 RESID 12 (D): HA 4.562 4.562 4.406 0.156 RESID 12 (D): C 176.402 176.402 176.923 -0.521 RESID 12 (D): CA 54.224 54.224 56.665 -2.441 RESID 12 (D): CB 41.161 41.161 40.990 0.171 RESID 12 (D): H 8.411 8.411 8.724 -0.313 RESID 13 (L): N 123.695 123.695 118.359 5.336 RESID 13 (L): HA 4.306 4.306 4.611 -0.305 RESID 13 (L): C 178.231 178.231 176.632 1.599 RESID 13 (L): CA 55.384 55.384 54.623 0.761 RESID 13 (L): CB 42.132 42.132 43.316 -1.184 RESID 13 (L): H 8.391 8.391 7.480 0.911 RESID 14 (G): N 108.928 108.928 106.033 2.895 RESID 14 (G): C 174.014 174.014 173.183 0.831 RESID 14 (G): CA 45.600 45.600 44.962 0.638 RESID 14 (G): H 8.456 8.456 8.586 -0.130 RESID 15 (D): N 120.427 120.427 117.776 2.651 RESID 15 (D): HA 4.544 4.544 4.665 -0.121 RESID 15 (D): C 176.810 176.810 175.948 0.862 RESID 15 (D): CA 54.389 54.389 53.774 0.615 RESID 15 (D): CB 41.153 41.153 41.868 -0.715 RESID 15 (D): H 8.207 8.207 8.150 0.057 RESID 16 (K): N 121.257 121.257 121.645 -0.388 RESID 16 (K): HA 4.269 4.269 4.600 -0.331 RESID 16 (K): C 176.470 176.470 176.437 0.033 RESID 16 (K): CA 56.579 56.579 55.499 1.080 RESID 16 (K): CB 29.470 29.470 34.245 -4.775 RESID 16 (K): H 8.302 8.302 8.258 0.044 RESID 17 (K): N 122.205 122.205 122.036 0.169 RESID 17 (K): HA 4.267 4.267 4.431 -0.164 RESID 17 (K): C 176.837 176.837 176.456 0.381 RESID 17 (K): CA 56.177 56.177 55.814 0.363 RESID 17 (K): CB 32.684 32.684 33.368 -0.684 RESID 17 (K): H 8.383 8.383 8.464 -0.081 RESID 18 (E): N 121.859 121.859 119.237 2.622 RESID 18 (E): HA 4.252 4.252 4.643 -0.391 RESID 18 (E): C 176.964 176.964 175.883 1.081 RESID 18 (E): CA 57.094 57.094 56.060 1.034 RESID 18 (E): CB 30.261 30.261 31.236 -0.975 RESID 18 (E): H 8.497 8.497 8.517 -0.020 RESID 19 (G): N 109.716 109.716 109.468 0.248 RESID 19 (G): C 173.520 173.520 174.354 -0.834 RESID 19 (G): CA 45.386 45.386 45.592 -0.205 RESID 19 (G): H 8.447 8.447 8.626 -0.179 RESID 20 (E): N 119.640 119.640 121.072 -1.432 RESID 20 (E): HA 4.255 4.255 4.027 0.228 RESID 20 (E): C 175.453 175.453 177.048 -1.595 RESID 20 (E): CA 56.726 56.726 57.661 -0.935 RESID 20 (E): CB 30.806 30.806 29.588 1.218 RESID 20 (E): H 8.227 8.227 8.746 -0.519 RESID 21 (Y): N 119.301 119.301 115.103 4.198 RESID 21 (Y): HA 5.083 5.083 4.586 0.497 RESID 21 (Y): C 175.805 175.805 174.991 0.814 RESID 21 (Y): CA 57.427 57.427 57.148 0.279 RESID 21 (Y): CB 41.620 41.620 38.893 2.727 RESID 21 (Y): H 8.367 8.367 7.629 0.738 RESID 22 (I): N 116.642 116.642 114.412 2.230 RESID 22 (I): HA 4.787 4.787 4.592 0.195 RESID 22 (I): C 173.467 173.467 174.400 -0.933 RESID 22 (I): CA 59.685 59.685 59.240 0.445 RESID 22 (I): CB 42.383 42.383 42.147 0.236 RESID 22 (I): H 9.151 9.151 8.961 0.190 RESID 23 (K): N 124.306 124.306 119.484 4.822 RESID 23 (K): HA 5.289 5.289 5.173 0.116 RESID 23 (K): C 175.553 175.553 175.694 -0.141 RESID 23 (K): CA 55.629 55.629 55.418 0.211 RESID 23 (K): CB 33.744 33.744 34.869 -1.125 RESID 23 (K): H 8.623 8.623 8.261 0.362 RESID 24 (L): N 124.177 124.177 121.453 2.724 RESID 24 (L): HA 4.974 4.974 5.109 -0.135 RESID 24 (L): C 175.910 175.910 174.350 1.560 RESID 24 (L): CA 52.835 52.835 54.112 -1.277 RESID 24 (L): CB 46.661 46.661 47.347 -0.686 RESID 24 (L): H 8.940 8.940 9.038 -0.098 RESID 25 (K): N 120.635 120.635 120.332 0.303 RESID 25 (K): HA 4.714 4.714 4.725 -0.011 RESID 25 (K): C 174.125 174.125 173.913 0.212 RESID 25 (K): CA 55.122 55.122 53.697 1.425 RESID 25 (K): CB 34.919 34.919 36.501 -1.582 RESID 25 (K): H 8.621 8.621 8.519 0.102 RESID 26 (V): N 124.130 124.130 124.341 -0.211 RESID 26 (V): HA 5.043 5.043 4.763 0.280 RESID 26 (V): C 176.195 176.195 174.544 1.651 RESID 26 (V): CA 61.193 61.193 59.944 1.248 RESID 26 (V): CB 32.270 32.270 35.265 -2.995 RESID 26 (V): H 9.113 9.113 8.675 0.438 RESID 27 (I): N 128.245 128.245 126.933 1.312 RESID 27 (I): HA 5.012 5.012 4.475 0.537 RESID 27 (I): C 175.976 175.976 175.084 0.892 RESID 27 (I): CA 59.910 59.910 58.643 1.267 RESID 27 (I): CB 39.851 39.851 37.763 2.088 RESID 27 (I): H 9.063 9.063 8.408 0.655 RESID 28 (G): N 113.332 113.332 112.375 0.957 RESID 28 (G): C 175.505 175.505 175.383 0.122 RESID 28 (G): CA 43.958 43.958 43.730 0.228 RESID 28 (G): H 8.485 8.485 8.099 0.386 RESID 29 (Q): N 120.493 120.493 119.695 0.798 RESID 29 (Q): HA 4.113 4.113 4.068 0.045 RESID 29 (Q): C 176.003 176.003 176.583 -0.580 RESID 29 (Q): CA 57.808 57.808 58.084 -0.276 RESID 29 (Q): CB 28.735 28.735 28.324 0.411 RESID 29 (Q): H 8.768 8.768 8.738 0.030 RESID 30 (D): N 118.342 118.342 117.406 0.936 RESID 30 (D): HA 4.537 4.537 4.691 -0.154 RESID 30 (D): C 176.461 176.461 175.815 0.646 RESID 30 (D): CA 53.271 53.271 53.379 -0.108 RESID 30 (D): CB 39.867 39.867 40.817 -0.950 RESID 30 (D): H 8.335 8.335 7.989 0.346 RESID 31 (S): N 111.069 111.069 112.185 -1.116 RESID 31 (S): HA 4.044 4.044 4.120 -0.076 RESID 31 (S): C 173.554 173.554 173.297 0.257 RESID 31 (S): CA 60.529 60.529 59.207 1.322 RESID 31 (S): CB 62.268 62.268 62.299 -0.031 RESID 31 (S): H 7.997 7.997 7.963 0.034 RESID 32 (S): N 117.489 117.489 116.974 0.515 RESID 32 (S): HA 4.380 4.380 4.386 -0.006 RESID 32 (S): C 173.550 173.550 174.342 -0.792 RESID 32 (S): CA 58.590 58.590 58.748 -0.158 RESID 32 (S): CB 64.008 64.008 63.739 0.269 RESID 32 (S): H 8.081 8.081 7.934 0.147 RESID 33 (E): N 121.738 121.738 129.177 -7.439 RESID 33 (E): HA 5.131 5.131 5.170 -0.039 RESID 33 (E): C 175.317 175.317 175.889 -0.572 RESID 33 (E): CA 55.212 55.212 55.524 -0.312 RESID 33 (E): CB 32.596 32.596 30.544 2.052 RESID 33 (E): H 8.616 8.616 8.607 0.009 RESID 34 (I): N 124.389 124.389 125.140 -0.751 RESID 34 (I): HA 4.359 4.359 4.489 -0.130 RESID 34 (I): C 174.612 174.612 174.955 -0.343 RESID 34 (I): CA 60.266 60.266 59.492 0.774 RESID 34 (I): CB 40.906 40.906 39.656 1.250 RESID 34 (I): H 8.670 8.670 8.494 0.176 RESID 35 (H): N 125.683 125.683 124.990 0.693 RESID 35 (H): HA 5.597 5.597 4.865 0.732 RESID 35 (H): C 174.902 174.902 174.615 0.287 RESID 35 (H): CA 54.765 54.765 54.087 0.678 RESID 35 (H): CB 32.411 32.411 32.533 -0.122 RESID 35 (H): H 8.699 8.699 8.701 -0.002 RESID 36 (F): N 119.920 119.920 120.079 -0.159 RESID 36 (F): HA 4.949 4.949 5.020 -0.071 RESID 36 (F): C 174.000 174.000 173.420 0.580 RESID 36 (F): CA 57.003 57.003 56.111 0.891 RESID 36 (F): CB 44.431 44.431 41.077 3.354 RESID 36 (F): H 9.103 9.103 8.242 0.861 RESID 37 (K): N 123.747 123.747 121.901 1.846 RESID 37 (K): HA 4.294 4.294 5.237 -0.943 RESID 37 (K): C 176.145 176.145 175.195 0.950 RESID 37 (K): CA 55.448 55.448 55.533 -0.085 RESID 37 (K): CB 33.467 33.467 34.302 -0.835 RESID 37 (K): H 8.787 8.787 8.554 0.233 RESID 38 (V): N 119.736 119.736 119.245 0.491 RESID 38 (V): HA 4.957 4.957 4.677 0.280 RESID 38 (V): C 174.245 174.245 174.091 0.154 RESID 38 (V): CA 58.935 58.935 59.582 -0.647 RESID 38 (V): CB 35.429 35.429 35.332 0.097 RESID 38 (V): H 9.138 9.138 8.830 0.308 RESID 39 (K): N 122.359 122.359 122.734 -0.375 RESID 39 (K): HA 3.837 3.837 4.463 -0.626 RESID 39 (K): C 179.383 179.383 178.161 1.222 RESID 39 (K): CA 56.814 56.814 55.991 0.823 RESID 39 (K): CB 30.576 30.576 34.131 -3.555 RESID 39 (K): H 8.611 8.611 8.380 0.231 RESID 40 (M): N 119.929 119.929 119.610 0.319 RESID 40 (M): HA 4.103 4.103 4.365 -0.262 RESID 40 (M): C 176.546 176.546 177.378 -0.832 RESID 40 (M): CA 57.320 57.320 58.880 -1.560 RESID 40 (M): CB 30.903 30.903 32.270 -1.367 RESID 40 (M): H 8.562 8.562 8.966 -0.404 RESID 41 (T): N 100.263 100.263 111.025 -10.762 RESID 41 (T): HA 4.349 4.349 4.432 -0.083 RESID 41 (T): C 174.506 174.506 174.308 0.198 RESID 41 (T): CA 60.147 60.147 61.377 -1.230 RESID 41 (T): CB 68.836 68.836 68.603 0.233 RESID 41 (T): H 6.974 6.974 7.914 -0.940 RESID 42 (T): N 120.616 120.616 115.923 4.693 RESID 42 (T): HA 4.187 4.187 4.338 -0.151 RESID 42 (T): C 174.052 174.052 172.952 1.100 RESID 42 (T): CA 63.153 63.153 60.680 2.473 RESID 42 (T): CB 69.645 69.645 69.931 -0.286 RESID 42 (T): H 7.192 7.192 7.436 -0.244 RESID 43 (H): N 126.236 126.236 120.205 6.031 RESID 43 (H): HA 4.411 4.411 4.606 -0.195 RESID 43 (H): C 178.431 178.431 176.551 1.880 RESID 43 (H): CA 57.366 57.366 55.849 1.517 RESID 43 (H): CB 30.155 30.155 31.027 -0.872 RESID 43 (H): H 8.807 8.807 8.529 0.278 RESID 44 (L): N 124.757 124.757 124.568 0.189 RESID 44 (L): HA 3.983 3.983 4.144 -0.161 RESID 44 (L): C 177.051 177.051 177.925 -0.874 RESID 44 (L): CA 58.790 58.790 55.501 3.289 RESID 44 (L): CB 41.240 41.240 40.949 0.291 RESID 44 (L): H 9.349 9.349 9.035 0.314 RESID 45 (K): N 121.424 121.424 119.279 2.145 RESID 45 (K): HA 3.584 3.584 3.861 -0.277 RESID 45 (K): C 176.867 176.867 178.145 -1.278 RESID 45 (K): CA 60.662 60.662 59.232 1.430 RESID 45 (K): CB 33.389 33.389 31.178 2.211 RESID 45 (K): H 8.543 8.543 7.722 0.821 RESID 46 (K): N 114.033 114.033 118.647 -4.614 RESID 46 (K): HA 4.087 4.087 4.070 0.017 RESID 46 (K): C 178.977 178.977 177.990 0.987 RESID 46 (K): CA 58.615 58.615 59.160 -0.545 RESID 46 (K): CB 31.643 31.643 31.626 0.017 RESID 46 (K): H 7.517 7.517 7.372 0.145 RESID 47 (L): N 121.871 121.871 121.152 0.719 RESID 47 (L): HA 3.660 3.660 3.859 -0.199 RESID 47 (L): C 177.575 177.575 177.878 -0.303 RESID 47 (L): CA 58.514 58.514 57.544 0.970 RESID 47 (L): CB 41.890 41.890 41.825 0.065 RESID 47 (L): H 6.739 6.739 7.333 -0.594 RESID 48 (K): N 118.246 118.246 118.474 -0.228 RESID 48 (K): HA 3.081 3.081 4.114 -1.033 RESID 48 (K): C 178.700 178.700 178.714 -0.014 RESID 48 (K): CA 59.712 59.712 59.577 0.135 RESID 48 (K): CB 32.411 32.411 31.566 0.845 RESID 48 (K): H 7.556 7.556 8.411 -0.855 RESID 49 (E): N 118.092 118.092 119.120 -1.028 RESID 49 (E): HA 3.973 3.973 3.981 -0.008 RESID 49 (E): C 179.453 179.453 178.676 0.777 RESID 49 (E): CA 59.627 59.627 58.533 1.094 RESID 49 (E): CB 30.120 30.120 28.713 1.407 RESID 49 (E): H 8.500 8.500 8.053 0.447 RESID 50 (S): N 115.646 115.646 116.825 -1.179 RESID 50 (S): HA 4.260 4.260 4.163 0.097 RESID 50 (S): C 177.171 177.171 176.790 0.381 RESID 50 (S): CA 61.947 61.947 61.358 0.589 RESID 50 (S): CB 63.258 63.258 63.177 0.081 RESID 50 (S): H 7.966 7.966 7.624 0.342 RESID 51 (Y): N 122.610 122.610 119.372 3.238 RESID 51 (Y): HA 4.026 4.026 4.453 -0.427 RESID 51 (Y): C 177.374 177.374 177.110 0.264 RESID 51 (Y): CA 63.608 63.608 59.683 3.925 RESID 51 (Y): CB 38.618 38.618 37.684 0.934 RESID 51 (Y): H 8.833 8.833 8.074 0.759 RESID 52 (C): N 117.395 117.395 119.489 -2.094 RESID 52 (C): HA 3.915 3.915 3.771 0.144 RESID 52 (C): C 177.182 177.182 176.507 0.675 RESID 52 (C): CA 65.108 65.108 64.368 0.740 RESID 52 (C): CB 26.151 26.151 27.187 -1.036 RESID 52 (C): H 8.676 8.676 7.301 1.375 RESID 53 (Q): N 119.196 119.196 119.195 0.001 RESID 53 (Q): HA 4.109 4.109 3.972 0.137 RESID 53 (Q): C 179.105 179.105 178.089 1.016 RESID 53 (Q): CA 58.973 58.973 58.361 0.612 RESID 53 (Q): CB 28.211 28.211 27.995 0.216 RESID 53 (Q): H 8.322 8.322 8.068 0.254 RESID 54 (R): N 120.139 120.139 119.619 0.520 RESID 54 (R): HA 4.018 4.018 4.120 -0.102 RESID 54 (R): C 178.300 178.300 178.616 -0.316 RESID 54 (R): CA 58.552 58.552 58.389 0.163 RESID 54 (R): CB 29.669 29.669 29.930 -0.261 RESID 54 (R): H 8.011 8.011 7.741 0.270 RESID 55 (Q): N 114.160 114.160 116.423 -2.263 RESID 55 (Q): HA 4.251 4.251 4.330 -0.079 RESID 55 (Q): C 176.410 176.410 176.738 -0.328 RESID 55 (Q): CA 55.119 55.119 56.816 -1.697 RESID 55 (Q): CB 29.424 29.424 29.412 0.012 RESID 55 (Q): H 7.806 7.806 7.738 0.068 RESID 56 (G): N 109.749 109.749 107.114 2.635 RESID 56 (G): C 174.908 174.908 174.027 0.881 RESID 56 (G): CA 46.658 46.658 45.121 1.537 RESID 56 (G): H 7.932 7.932 7.680 0.252 RESID 57 (V): N 111.990 111.990 116.401 -4.411 RESID 57 (V): HA 4.941 4.941 4.697 0.244 RESID 57 (V): CA 57.534 57.534 57.798 -0.264 RESID 57 (V): CB 32.697 32.697 33.464 -0.767 RESID 57 (V): H 7.651 7.651 7.545 0.106 RESID 58 (P): HA 4.528 4.528 4.657 -0.129 RESID 58 (P): C 179.169 179.169 177.075 2.094 RESID 58 (P): CA 62.211 62.211 62.893 -0.682 RESID 58 (P): CB 32.543 32.543 32.550 -0.007 RESID 59 (M): N 124.522 124.522 119.044 5.478 RESID 59 (M): HA 4.703 4.703 4.224 0.479 RESID 59 (M): C 177.459 177.459 175.799 1.660 RESID 59 (M): CA 58.247 58.247 57.667 0.580 RESID 59 (M): CB 32.795 32.795 32.453 0.342 RESID 59 (M): H 9.002 9.002 8.554 0.448 RESID 60 (N): N 113.185 113.185 112.701 0.484 RESID 60 (N): HA 4.673 4.673 4.625 0.048 RESID 60 (N): C 175.674 175.674 175.816 -0.142 RESID 60 (N): CA 53.935 53.935 54.087 -0.152 RESID 60 (N): CB 37.217 37.217 38.355 -1.138 RESID 60 (N): H 8.424 8.424 8.147 0.277 RESID 61 (S): N 113.092 113.092 114.880 -1.788 RESID 61 (S): HA 4.500 4.500 4.438 0.062 RESID 61 (S): C 173.455 173.455 173.156 0.299 RESID 61 (S): CA 59.609 59.609 60.240 -0.631 RESID 61 (S): CB 64.812 64.812 64.203 0.609 RESID 61 (S): H 7.931 7.931 7.712 0.219 RESID 62 (L): N 120.961 120.961 115.382 5.579 RESID 62 (L): HA 5.109 5.109 4.824 0.285 RESID 62 (L): C 175.588 175.588 175.371 0.217 RESID 62 (L): CA 53.575 53.575 52.842 0.733 RESID 62 (L): CB 46.262 46.262 44.926 1.336 RESID 62 (L): H 7.265 7.265 7.091 0.174 RESID 63 (R): N 120.142 120.142 119.722 0.420 RESID 63 (R): HA 4.668 4.668 4.406 0.262 RESID 63 (R): C 172.784 172.784 174.963 -2.179 RESID 63 (R): CA 54.488 54.488 54.664 -0.176 RESID 63 (R): CB 33.111 33.111 32.352 0.759 RESID 63 (R): H 8.993 8.993 8.916 0.077 RESID 64 (F): N 122.537 122.537 122.931 -0.394 RESID 64 (F): HA 4.959 4.959 5.518 -0.559 RESID 64 (F): C 174.150 174.150 174.375 -0.225 RESID 64 (F): CA 56.347 56.347 54.890 1.457 RESID 64 (F): CB 40.762 40.762 39.481 1.281 RESID 64 (F): H 8.923 8.923 8.062 0.861 RESID 65 (L): N 124.212 124.212 119.902 4.310 RESID 65 (L): HA 5.290 5.290 5.709 -0.419 RESID 65 (L): C 175.903 175.903 174.400 1.503 RESID 65 (L): CA 53.729 53.729 53.472 0.257 RESID 65 (L): CB 46.385 46.385 46.224 0.161 RESID 65 (L): H 9.738 9.738 9.243 0.495 RESID 66 (F): N 119.384 119.384 120.543 -1.159 RESID 66 (F): HA 5.202 5.202 4.992 0.210 RESID 66 (F): C 175.017 175.017 174.824 0.193 RESID 66 (F): CA 56.291 56.291 57.746 -1.455 RESID 66 (F): CB 41.700 41.700 42.739 -1.040 RESID 66 (F): H 8.968 8.968 9.104 -0.136 RESID 67 (E): N 129.196 129.196 124.770 4.426 RESID 67 (E): HA 3.540 3.540 3.599 -0.059 RESID 67 (E): C 176.778 176.778 176.109 0.669 RESID 67 (E): CA 56.769 56.769 56.775 -0.006 RESID 67 (E): CB 26.897 26.897 27.375 -0.478 RESID 67 (E): H 9.381 9.381 8.700 0.681 RESID 68 (G): N 103.263 103.263 104.992 -1.729 RESID 68 (G): C 173.651 173.651 173.203 0.448 RESID 68 (G): CA 45.476 45.476 44.889 0.587 RESID 68 (G): H 8.858 8.858 8.265 0.593 RESID 69 (Q): N 120.732 120.732 118.827 1.905 RESID 69 (Q): HA 4.589 4.589 4.721 -0.132 RESID 69 (Q): C 175.204 175.204 174.719 0.485 RESID 69 (Q): CA 53.776 53.776 54.150 -0.374 RESID 69 (Q): CB 30.660 30.660 31.883 -1.223 RESID 69 (Q): H 7.996 7.996 8.099 -0.103 RESID 70 (R): N 125.102 125.102 124.870 0.232 RESID 70 (R): HA 4.395 4.395 4.724 -0.329 RESID 70 (R): C 177.004 177.004 175.499 1.505 RESID 70 (R): CA 57.305 57.305 55.647 1.658 RESID 70 (R): CB 30.511 30.511 30.881 -0.370 RESID 70 (R): H 8.823 8.823 8.794 0.029 RESID 71 (I): N 126.949 126.949 123.423 3.526 RESID 71 (I): HA 4.477 4.477 4.448 0.029 RESID 71 (I): C 176.145 176.145 175.429 0.716 RESID 71 (I): CA 61.337 61.337 59.542 1.795 RESID 71 (I): CB 39.067 39.067 36.378 2.689 RESID 71 (I): H 9.020 9.020 8.614 0.406 RESID 72 (A): N 139.307 139.307 131.105 8.202 RESID 72 (A): HA 4.334 4.334 4.484 -0.150 RESID 72 (A): C 177.973 177.973 178.197 -0.224 RESID 72 (A): CA 50.785 50.785 50.171 0.614 RESID 72 (A): CB 18.407 18.407 21.070 -2.663 RESID 72 (A): H 10.910 10.910 8.024 2.886 RESID 73 (D): N 120.493 120.493 119.399 1.094 RESID 73 (D): HA 3.823 3.823 4.226 -0.403 RESID 73 (D): C 176.104 176.104 176.578 -0.474 RESID 73 (D): CA 57.113 57.113 57.143 -0.030 RESID 73 (D): CB 40.032 40.032 40.728 -0.696 RESID 73 (D): H 8.770 8.770 8.646 0.124 RESID 74 (N): N 109.526 109.526 114.156 -4.630 RESID 74 (N): HA 4.245 4.245 4.147 0.098 RESID 74 (N): C 176.050 176.050 174.464 1.586 RESID 74 (N): CA 52.073 52.073 52.647 -0.574 RESID 74 (N): CB 37.343 37.343 38.328 -0.985 RESID 74 (N): H 7.738 7.738 8.077 -0.339 RESID 75 (H): N 119.821 119.821 119.927 -0.106 RESID 75 (H): HA 4.908 4.908 4.593 0.315 RESID 75 (H): C 175.680 175.680 174.240 1.440 RESID 75 (H): CA 56.606 56.606 55.753 0.853 RESID 75 (H): CB 33.549 33.549 31.214 2.335 RESID 75 (H): H 7.149 7.149 7.520 -0.371 RESID 76 (T): N 108.304 108.304 114.654 -6.350 RESID 76 (T): HA 5.197 5.197 5.269 -0.072 RESID 76 (T): CA 57.594 57.594 57.709 -0.114 RESID 76 (T): CB 70.033 70.033 71.118 -1.085 RESID 76 (T): H 7.303 7.303 8.281 -0.978 RESID 77 (P): HA 4.241 4.241 4.106 0.135 RESID 77 (P): C 178.445 178.445 177.986 0.459 RESID 77 (P): CA 65.724 65.724 65.254 0.470 RESID 77 (P): CB 32.479 32.479 31.860 0.619 RESID 78 (K): N 115.329 115.329 116.039 -0.710 RESID 78 (K): HA 3.956 3.956 4.088 -0.132 RESID 78 (K): C 179.328 179.328 178.830 0.498 RESID 78 (K): CA 59.012 59.012 59.060 -0.048 RESID 78 (K): CB 32.845 32.845 31.634 1.211 RESID 78 (K): H 8.073 8.073 7.611 0.462 RESID 79 (E): N 120.840 120.840 119.479 1.361 RESID 79 (E): HA 3.957 3.957 4.152 -0.195 RESID 79 (E): C 178.566 178.566 178.283 0.283 RESID 79 (E): CA 58.790 58.790 58.254 0.536 RESID 79 (E): CB 30.290 30.290 29.407 0.883 RESID 79 (E): H 7.978 7.978 7.524 0.454 RESID 80 (L): N 115.072 115.072 117.929 -2.857 RESID 80 (L): HA 4.222 4.222 4.382 -0.160 RESID 80 (L): C 176.602 176.602 177.311 -0.709 RESID 80 (L): CA 54.613 54.613 55.051 -0.438 RESID 80 (L): CB 42.453 42.453 42.078 0.375 RESID 80 (L): H 7.486 7.486 8.006 -0.520 RESID 81 (G): N 108.019 108.019 106.742 1.277 RESID 81 (G): C 175.390 175.390 174.140 1.250 RESID 81 (G): CA 46.622 46.622 45.217 1.405 RESID 81 (G): H 7.644 7.644 7.380 0.264 RESID 82 (M): N 117.606 117.606 118.211 -0.605 RESID 82 (M): HA 4.185 4.185 4.820 -0.635 RESID 82 (M): C 174.482 174.482 175.108 -0.626 RESID 82 (M): CA 57.019 57.019 54.970 2.049 RESID 82 (M): CB 34.089 34.089 35.412 -1.323 RESID 82 (M): H 7.628 7.628 8.215 -0.587 RESID 83 (E): N 120.980 120.980 117.926 3.054 RESID 83 (E): HA 4.457 4.457 4.762 -0.305 RESID 83 (E): C 174.297 174.297 175.509 -1.212 RESID 83 (E): CA 53.875 53.875 53.964 -0.089 RESID 83 (E): CB 33.937 33.937 31.977 1.960 RESID 83 (E): H 9.314 9.314 8.034 1.280 RESID 84 (E): N 119.063 119.063 119.897 -0.834 RESID 84 (E): HA 4.199 4.199 4.180 0.019 RESID 84 (E): C 177.527 177.527 176.541 0.986 RESID 84 (E): CA 58.549 58.549 57.133 1.416 RESID 84 (E): CB 29.993 29.993 29.698 0.295 RESID 84 (E): H 8.341 8.341 8.584 -0.243 RESID 85 (E): N 118.840 118.840 117.057 1.783 RESID 85 (E): HA 3.645 3.645 3.811 -0.166 RESID 85 (E): C 175.047 175.047 175.243 -0.196 RESID 85 (E): CA 58.846 58.846 58.274 0.572 RESID 85 (E): CB 26.691 26.691 28.569 -1.878 RESID 85 (E): H 9.357 9.357 9.111 0.246 RESID 86 (D): N 120.217 120.217 119.572 0.645 RESID 86 (D): HA 4.880 4.880 4.647 0.233 RESID 86 (D): C 174.417 174.417 175.209 -0.792 RESID 86 (D): CA 55.822 55.822 55.614 0.208 RESID 86 (D): CB 41.926 41.926 42.776 -0.850 RESID 86 (D): H 8.155 8.155 7.626 0.529 RESID 87 (V): N 116.641 116.641 120.125 -3.484 RESID 87 (V): HA 4.924 4.924 5.090 -0.166 RESID 87 (V): C 176.064 176.064 174.607 1.457 RESID 87 (V): CA 61.311 61.311 60.364 0.947 RESID 87 (V): CB 35.067 35.067 35.160 -0.093 RESID 87 (V): H 8.191 8.191 8.348 -0.157 RESID 88 (I): N 127.353 127.353 126.940 0.413 RESID 88 (I): HA 4.845 4.845 4.673 0.172 RESID 88 (I): C 174.967 174.967 173.923 1.044 RESID 88 (I): CA 59.381 59.381 59.730 -0.349 RESID 88 (I): CB 40.984 40.984 40.881 0.103 RESID 88 (I): H 9.165 9.165 9.011 0.154 RESID 89 (E): N 125.851 125.851 123.810 2.041 RESID 89 (E): HA 4.820 4.820 4.629 0.191 RESID 89 (E): C 175.262 175.262 174.813 0.449 RESID 89 (E): CA 55.158 55.158 54.876 0.282 RESID 89 (E): CB 33.359 33.359 32.136 1.223 RESID 89 (E): H 8.858 8.858 8.702 0.156 RESID 90 (V): N 119.735 119.735 125.616 -5.881 RESID 90 (V): HA 4.817 4.817 5.342 -0.525 RESID 90 (V): C 174.870 174.870 174.573 0.297 RESID 90 (V): CA 59.412 59.412 60.685 -1.273 RESID 90 (V): CB 34.031 34.031 34.538 -0.507 RESID 90 (V): H 7.770 7.770 8.074 -0.304 RESID 91 (Y): N 124.243 124.243 124.472 -0.229 RESID 91 (Y): HA 4.621 4.621 4.778 -0.157 RESID 91 (Y): C 174.588 174.588 174.523 0.065 RESID 91 (Y): CA 56.018 56.018 56.911 -0.893 RESID 91 (Y): CB 42.641 42.641 42.024 0.617 RESID 91 (Y): H 8.540 8.540 9.250 -0.710 RESID 92 (Q): N 120.784 120.784 119.431 1.353 RESID 92 (Q): HA 4.529 4.529 4.674 -0.145 RESID 92 (Q): C 176.679 176.679 175.897 0.782 RESID 92 (Q): CA 56.135 56.135 55.509 0.626 RESID 92 (Q): CB 29.342 29.342 30.823 -1.481 RESID 92 (Q): H 8.726 8.726 8.842 -0.116 RESID 93 (E): N 125.131 125.131 122.265 2.866 RESID 93 (E): HA 4.364 4.364 4.598 -0.234 RESID 93 (E): C 176.244 176.244 176.529 -0.285 RESID 93 (E): CA 56.111 56.111 55.774 0.337 RESID 93 (E): CB 30.517 30.517 30.457 0.060 RESID 93 (E): H 8.419 8.419 8.973 -0.554 RESID 94 (Q): N 122.912 122.912 119.397 3.515 RESID 94 (Q): HA 4.439 4.439 4.182 0.257 RESID 94 (Q): C 176.135 176.135 176.965 -0.830 RESID 94 (Q): CA 55.585 55.585 56.575 -0.990 RESID 94 (Q): CB 29.513 29.513 29.098 0.415 RESID 94 (Q): H 8.780 8.780 8.011 0.769 RESID 95 (T): N 116.094 116.094 111.954 4.140 RESID 95 (T): HA 4.294 4.294 4.464 -0.170 RESID 95 (T): C 175.136 175.136 174.792 0.344 RESID 95 (T): CA 61.971 61.971 62.435 -0.464 RESID 95 (T): CB 69.829 69.829 69.725 0.104 RESID 95 (T): H 8.392 8.392 8.134 0.258 RESID 96 (G): N 111.858 111.858 108.490 3.368 RESID 96 (G): C 173.704 173.704 173.841 -0.137 RESID 96 (G): CA 45.424 45.424 44.605 0.819 RESID 96 (G): H 8.508 8.508 8.310 0.198 N HA C CA CB H RESID 3 (D): 2.863 0.163 0.940 -0.705 1.345 0.009 RESID 4 (Q): 2.695 -0.033 0.701 -0.421 -0.322 0.080 RESID 5 (E): 1.670 -0.457 1.362 1.204 -0.588 0.261 RESID 6 (A): 1.509 -0.337 1.384 0.152 -1.060 -0.012 RESID 7 (K): 2.716 -0.203 ----- 0.752 0.656 0.042 RESID 8 (P): ----- 0.059 -0.728 0.120 -0.150 ----- RESID 9 (S): -1.391 0.294 -1.293 -2.671 0.617 -0.085 RESID 10 (T): 1.877 0.246 1.588 -1.178 0.689 0.418 RESID 11 (E): 2.027 -0.085 -1.860 0.876 -0.705 0.824 RESID 12 (D): -3.303 0.156 -0.521 -2.441 0.171 -0.313 RESID 13 (L): 5.336 -0.305 1.599 0.761 -1.184 0.911 RESID 14 (G): 2.895 ----- 0.831 0.638 ----- -0.130 RESID 15 (D): 2.651 -0.121 0.862 0.615 -0.715 0.057 RESID 16 (K): -0.388 -0.331 0.033 1.080 -4.775 0.044 RESID 17 (K): 0.169 -0.164 0.381 0.363 -0.684 -0.081 RESID 18 (E): 2.622 -0.391 1.081 1.034 -0.975 -0.020 RESID 19 (G): 0.248 ----- -0.834 -0.205 ----- -0.179 RESID 20 (E): -1.432 0.228 -1.595 -0.935 1.218 -0.519 RESID 21 (Y): 4.198 0.497 0.814 0.279 2.727 0.738 RESID 22 (I): 2.230 0.195 -0.933 0.445 0.236 0.190 RESID 23 (K): 4.822 0.116 -0.141 0.211 -1.125 0.362 RESID 24 (L): 2.724 -0.135 1.560 -1.277 -0.686 -0.098 RESID 25 (K): 0.303 -0.011 0.212 1.425 -1.582 0.102 RESID 26 (V): -0.211 0.280 1.651 1.248 -2.995 0.438 RESID 27 (I): 1.312 0.537 0.892 1.267 2.088 0.655 RESID 28 (G): 0.957 ----- 0.122 0.228 ----- 0.386 RESID 29 (Q): 0.798 0.045 -0.580 -0.276 0.411 0.030 RESID 30 (D): 0.936 -0.154 0.646 -0.108 -0.950 0.346 RESID 31 (S): -1.116 -0.076 0.257 1.322 -0.031 0.034 RESID 32 (S): 0.515 -0.006 -0.792 -0.158 0.269 0.147 RESID 33 (E): -7.439 -0.039 -0.572 -0.312 2.052 0.009 RESID 34 (I): -0.751 -0.130 -0.343 0.774 1.250 0.176 RESID 35 (H): 0.693 0.732 0.287 0.678 -0.122 -0.002 RESID 36 (F): -0.159 -0.071 0.580 0.891 3.354 0.861 RESID 37 (K): 1.846 -0.943 0.950 -0.085 -0.835 0.233 RESID 38 (V): 0.491 0.280 0.154 -0.647 0.097 0.308 RESID 39 (K): -0.375 -0.626 1.222 0.823 -3.555 0.231 RESID 40 (M): 0.319 -0.262 -0.832 -1.560 -1.367 -0.404 RESID 41 (T): -10.762 -0.083 0.198 -1.230 0.233 -0.940 RESID 42 (T): 4.693 -0.151 1.100 2.473 -0.286 -0.244 RESID 43 (H): 6.031 -0.195 1.880 1.517 -0.872 0.278 RESID 44 (L): 0.189 -0.161 -0.874 3.289 0.291 0.314 RESID 45 (K): 2.145 -0.277 -1.278 1.430 2.211 0.821 RESID 46 (K): -4.614 0.017 0.987 -0.545 0.017 0.145 RESID 47 (L): 0.719 -0.199 -0.303 0.970 0.065 -0.594 RESID 48 (K): -0.228 -1.033 -0.014 0.135 0.845 -0.855 RESID 49 (E): -1.028 -0.008 0.777 1.094 1.407 0.447 RESID 50 (S): -1.179 0.097 0.381 0.589 0.081 0.342 RESID 51 (Y): 3.238 -0.427 0.264 3.925 0.934 0.759 RESID 52 (C): -2.094 0.144 0.675 0.740 -1.036 1.375 RESID 53 (Q): 0.001 0.137 1.016 0.612 0.216 0.254 RESID 54 (R): 0.520 -0.102 -0.316 0.163 -0.261 0.270 RESID 55 (Q): -2.263 -0.079 -0.328 -1.697 0.012 0.068 RESID 56 (G): 2.635 ----- 0.881 1.537 ----- 0.252 RESID 57 (V): -4.411 0.244 ----- -0.264 -0.767 0.106 RESID 58 (P): ----- -0.129 2.094 -0.682 -0.007 ----- RESID 59 (M): 5.478 0.479 1.660 0.580 0.342 0.448 RESID 60 (N): 0.484 0.048 -0.142 -0.152 -1.138 0.277 RESID 61 (S): -1.788 0.062 0.299 -0.631 0.609 0.219 RESID 62 (L): 5.579 0.285 0.217 0.733 1.336 0.174 RESID 63 (R): 0.420 0.262 -2.179 -0.176 0.759 0.077 RESID 64 (F): -0.394 -0.559 -0.225 1.457 1.281 0.861 RESID 65 (L): 4.310 -0.419 1.503 0.257 0.161 0.495 RESID 66 (F): -1.159 0.210 0.193 -1.455 -1.040 -0.136 RESID 67 (E): 4.426 -0.059 0.669 -0.006 -0.478 0.681 RESID 68 (G): -1.729 ----- 0.448 0.587 ----- 0.593 RESID 69 (Q): 1.905 -0.132 0.485 -0.374 -1.223 -0.103 RESID 70 (R): 0.232 -0.329 1.505 1.658 -0.370 0.029 RESID 71 (I): 3.526 0.029 0.716 1.795 2.689 0.406 RESID 72 (A): 8.202 -0.150 -0.224 0.614 -2.663 2.886 RESID 73 (D): 1.094 -0.403 -0.474 -0.030 -0.696 0.124 RESID 74 (N): -4.630 0.098 1.586 -0.574 -0.985 -0.339 RESID 75 (H): -0.106 0.315 1.440 0.853 2.335 -0.371 RESID 76 (T): -6.350 -0.072 ----- -0.114 -1.085 -0.978 RESID 77 (P): ----- 0.135 0.459 0.470 0.619 ----- RESID 78 (K): -0.710 -0.132 0.498 -0.048 1.211 0.462 RESID 79 (E): 1.361 -0.195 0.283 0.536 0.883 0.454 RESID 80 (L): -2.857 -0.160 -0.709 -0.438 0.375 -0.520 RESID 81 (G): 1.277 ----- 1.250 1.405 ----- 0.264 RESID 82 (M): -0.605 -0.635 -0.626 2.049 -1.323 -0.587 RESID 83 (E): 3.054 -0.305 -1.212 -0.089 1.960 1.280 RESID 84 (E): -0.834 0.019 0.986 1.416 0.295 -0.243 RESID 85 (E): 1.783 -0.166 -0.196 0.572 -1.878 0.246 RESID 86 (D): 0.645 0.233 -0.792 0.208 -0.850 0.529 RESID 87 (V): -3.484 -0.166 1.457 0.947 -0.093 -0.157 RESID 88 (I): 0.413 0.172 1.044 -0.349 0.103 0.154 RESID 89 (E): 2.041 0.191 0.449 0.282 1.223 0.156 RESID 90 (V): -5.881 -0.525 0.297 -1.273 -0.507 -0.304 RESID 91 (Y): -0.229 -0.157 0.065 -0.893 0.617 -0.710 RESID 92 (Q): 1.353 -0.145 0.782 0.626 -1.481 -0.116 RESID 93 (E): 2.866 -0.234 -0.285 0.337 0.060 -0.554 RESID 94 (Q): 3.515 0.257 -0.830 -0.990 0.415 0.769 RESID 95 (T): 4.140 -0.170 0.344 -0.464 0.104 0.258 RESID 96 (G): 3.368 ----- -0.137 0.819 ----- 0.198 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 92 Average Difference: -0.641 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 102 Average Difference: 0.061 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 92 Average Difference: -0.296 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 95 Average Difference: -0.296 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 88 Average Difference: 0.026 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 92 Average Difference: -0.171 +/- 0.523 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 114.196 2.171 RESID 2 (S): HA 4.458 4.458 4.697 -0.239 RESID 2 (S): C 174.579 174.579 173.796 0.783 RESID 2 (S): CA 58.539 58.539 58.448 0.091 RESID 2 (S): CB 63.940 63.940 64.403 -0.463 RESID 2 (S): H 8.127 8.127 7.953 0.174 RESID 3 (D): N 122.355 122.355 119.332 3.023 RESID 3 (D): HA 4.566 4.566 4.802 -0.236 RESID 3 (D): C 176.445 176.445 176.590 -0.145 RESID 3 (D): CA 54.819 54.819 54.325 0.494 RESID 3 (D): CB 40.939 40.939 40.643 0.296 RESID 3 (D): H 8.360 8.360 8.304 0.056 RESID 4 (Q): N 119.955 119.955 118.013 1.942 RESID 4 (Q): HA 4.262 4.262 4.111 0.151 RESID 4 (Q): C 176.138 176.138 175.540 0.598 RESID 4 (Q): CA 55.933 55.933 57.109 -1.176 RESID 4 (Q): CB 29.411 29.411 28.682 0.729 RESID 4 (Q): H 8.250 8.250 8.114 0.136 RESID 5 (E): N 121.392 121.392 119.013 2.379 RESID 5 (E): HA 4.203 4.203 4.565 -0.362 RESID 5 (E): C 176.137 176.137 174.637 1.500 RESID 5 (E): CA 56.480 56.480 55.234 1.246 RESID 5 (E): CB 30.261 30.261 31.276 -1.015 RESID 5 (E): H 8.292 8.292 7.757 0.535 RESID 6 (A): N 125.339 125.339 124.722 0.617 RESID 6 (A): HA 4.261 4.261 4.660 -0.399 RESID 6 (A): C 177.348 177.348 176.345 1.003 RESID 6 (A): CA 52.319 52.319 51.933 0.386 RESID 6 (A): CB 19.120 19.120 20.335 -1.215 RESID 6 (A): H 8.253 8.253 8.322 -0.069 RESID 7 (K): N 122.299 122.299 122.832 -0.533 RESID 7 (K): HA 4.573 4.573 4.827 -0.254 RESID 7 (K): CA 54.062 54.062 53.162 0.900 RESID 7 (K): CB 32.588 32.588 33.121 -0.533 RESID 7 (K): H 8.302 8.302 8.345 -0.043 RESID 8 (P): HA 4.425 4.425 4.559 -0.134 RESID 8 (P): C 177.020 177.020 176.236 0.784 RESID 8 (P): CA 63.029 63.029 62.822 0.207 RESID 8 (P): CB 32.158 32.158 31.465 0.693 RESID 9 (S): N 116.888 116.888 122.549 -5.661 RESID 9 (S): HA 4.479 4.479 4.518 -0.039 RESID 9 (S): C 174.261 174.261 174.078 0.183 RESID 9 (S): CA 58.299 58.299 57.593 0.706 RESID 9 (S): CB 63.848 63.848 62.799 1.049 RESID 9 (S): H 8.596 8.596 8.474 0.122 RESID 10 (T): N 115.838 115.838 116.162 -0.324 RESID 10 (T): HA 4.334 4.334 4.465 -0.131 RESID 10 (T): C 176.158 176.158 174.315 1.843 RESID 10 (T): CA 61.966 61.966 61.455 0.511 RESID 10 (T): CB 69.581 69.581 69.910 -0.329 RESID 10 (T): H 8.247 8.247 7.987 0.260 RESID 11 (E): N 122.975 122.975 124.770 -1.795 RESID 11 (E): HA 4.237 4.237 4.518 -0.281 RESID 11 (E): C 175.920 175.920 176.199 -0.279 RESID 11 (E): CA 56.779 56.779 56.186 0.593 RESID 11 (E): CB 29.869 29.869 30.829 -0.960 RESID 11 (E): H 8.355 8.355 8.630 -0.275 RESID 12 (D): N 122.117 122.117 125.383 -3.266 RESID 12 (D): HA 4.562 4.562 4.628 -0.066 RESID 12 (D): C 176.402 176.402 177.489 -1.087 RESID 12 (D): CA 54.224 54.224 54.539 -0.315 RESID 12 (D): CB 41.161 41.161 41.019 0.142 RESID 12 (D): H 8.411 8.411 8.811 -0.400 RESID 13 (L): N 123.695 123.695 120.229 3.466 RESID 13 (L): HA 4.306 4.306 3.983 0.323 RESID 13 (L): C 178.231 178.231 178.914 -0.683 RESID 13 (L): CA 55.384 55.384 56.444 -1.060 RESID 13 (L): CB 42.132 42.132 42.029 0.103 RESID 13 (L): H 8.391 8.391 7.826 0.565 RESID 14 (G): N 108.928 108.928 105.416 3.512 RESID 14 (G): C 174.014 174.014 173.788 0.226 RESID 14 (G): CA 45.600 45.600 45.415 0.185 RESID 14 (G): H 8.456 8.456 8.592 -0.136 RESID 15 (D): N 120.427 120.427 124.368 -3.941 RESID 15 (D): HA 4.544 4.544 4.594 -0.050 RESID 15 (D): C 176.810 176.810 175.280 1.530 RESID 15 (D): CA 54.389 54.389 54.482 -0.093 RESID 15 (D): CB 41.153 41.153 40.783 0.370 RESID 15 (D): H 8.207 8.207 7.840 0.367 RESID 16 (K): N 121.257 121.257 123.807 -2.550 RESID 16 (K): HA 4.269 4.269 4.599 -0.330 RESID 16 (K): C 176.470 176.470 175.002 1.468 RESID 16 (K): CA 56.579 56.579 55.361 1.218 RESID 16 (K): CB 29.470 29.470 34.852 -5.383 RESID 16 (K): H 8.302 8.302 8.257 0.045 RESID 17 (K): N 122.205 122.205 122.739 -0.534 RESID 17 (K): HA 4.267 4.267 4.473 -0.206 RESID 17 (K): C 176.837 176.837 175.227 1.610 RESID 17 (K): CA 56.177 56.177 55.752 0.425 RESID 17 (K): CB 32.684 32.684 33.992 -1.308 RESID 17 (K): H 8.383 8.383 8.482 -0.099 RESID 18 (E): N 121.859 121.859 122.718 -0.859 RESID 18 (E): HA 4.252 4.252 4.582 -0.330 RESID 18 (E): C 176.964 176.964 175.239 1.725 RESID 18 (E): CA 57.094 57.094 56.328 0.766 RESID 18 (E): CB 30.261 30.261 30.332 -0.071 RESID 18 (E): H 8.497 8.497 8.767 -0.270 RESID 19 (G): N 109.716 109.716 111.146 -1.430 RESID 19 (G): C 173.520 173.520 174.956 -1.436 RESID 19 (G): CA 45.386 45.386 45.388 -0.002 RESID 19 (G): H 8.447 8.447 8.475 -0.028 RESID 20 (E): N 119.640 119.640 123.175 -3.535 RESID 20 (E): HA 4.255 4.255 4.441 -0.186 RESID 20 (E): C 175.453 175.453 175.715 -0.262 RESID 20 (E): CA 56.726 56.726 55.472 1.254 RESID 20 (E): CB 30.806 30.806 27.299 3.507 RESID 20 (E): H 8.227 8.227 8.744 -0.517 RESID 21 (Y): N 119.301 119.301 117.902 1.399 RESID 21 (Y): HA 5.083 5.083 5.313 -0.230 RESID 21 (Y): C 175.805 175.805 174.831 0.974 RESID 21 (Y): CA 57.427 57.427 55.421 2.006 RESID 21 (Y): CB 41.620 41.620 40.138 1.482 RESID 21 (Y): H 8.367 8.367 7.540 0.827 RESID 22 (I): N 116.642 116.642 113.454 3.188 RESID 22 (I): HA 4.787 4.787 4.726 0.061 RESID 22 (I): C 173.467 173.467 174.115 -0.648 RESID 22 (I): CA 59.685 59.685 58.714 0.971 RESID 22 (I): CB 42.383 42.383 41.559 0.824 RESID 22 (I): H 9.151 9.151 8.896 0.255 RESID 23 (K): N 124.306 124.306 120.187 4.119 RESID 23 (K): HA 5.289 5.289 5.109 0.180 RESID 23 (K): C 175.553 175.553 175.730 -0.177 RESID 23 (K): CA 55.629 55.629 55.492 0.137 RESID 23 (K): CB 33.744 33.744 34.777 -1.033 RESID 23 (K): H 8.623 8.623 8.353 0.270 RESID 24 (L): N 124.177 124.177 121.635 2.542 RESID 24 (L): HA 4.974 4.974 5.101 -0.127 RESID 24 (L): C 175.910 175.910 174.589 1.321 RESID 24 (L): CA 52.835 52.835 54.005 -1.170 RESID 24 (L): CB 46.661 46.661 47.180 -0.519 RESID 24 (L): H 8.940 8.940 9.211 -0.271 RESID 25 (K): N 120.635 120.635 120.253 0.382 RESID 25 (K): HA 4.714 4.714 4.741 -0.027 RESID 25 (K): C 174.125 174.125 173.941 0.184 RESID 25 (K): CA 55.122 55.122 53.748 1.373 RESID 25 (K): CB 34.919 34.919 36.496 -1.577 RESID 25 (K): H 8.621 8.621 8.502 0.119 RESID 26 (V): N 124.130 124.130 124.129 0.001 RESID 26 (V): HA 5.043 5.043 4.857 0.186 RESID 26 (V): C 176.195 176.195 174.431 1.764 RESID 26 (V): CA 61.193 61.193 60.016 1.177 RESID 26 (V): CB 32.270 32.270 35.568 -3.298 RESID 26 (V): H 9.113 9.113 8.668 0.445 RESID 27 (I): N 128.245 128.245 127.256 0.989 RESID 27 (I): HA 5.012 5.012 4.497 0.515 RESID 27 (I): C 175.976 175.976 175.299 0.677 RESID 27 (I): CA 59.910 59.910 58.555 1.355 RESID 27 (I): CB 39.851 39.851 36.975 2.876 RESID 27 (I): H 9.063 9.063 8.365 0.698 RESID 28 (G): N 113.332 113.332 113.293 0.039 RESID 28 (G): C 175.505 175.505 175.503 0.002 RESID 28 (G): CA 43.958 43.958 44.363 -0.405 RESID 28 (G): H 8.485 8.485 8.373 0.112 RESID 29 (Q): N 120.493 120.493 119.535 0.958 RESID 29 (Q): HA 4.113 4.113 3.974 0.139 RESID 29 (Q): C 176.003 176.003 177.210 -1.207 RESID 29 (Q): CA 57.808 57.808 58.180 -0.372 RESID 29 (Q): CB 28.735 28.735 28.364 0.371 RESID 29 (Q): H 8.768 8.768 8.870 -0.102 RESID 30 (D): N 118.342 118.342 117.567 0.775 RESID 30 (D): HA 4.537 4.537 4.584 -0.047 RESID 30 (D): C 176.461 176.461 175.663 0.798 RESID 30 (D): CA 53.271 53.271 53.805 -0.534 RESID 30 (D): CB 39.867 39.867 40.548 -0.681 RESID 30 (D): H 8.335 8.335 8.317 0.018 RESID 31 (S): N 111.069 111.069 112.203 -1.134 RESID 31 (S): HA 4.044 4.044 4.062 -0.018 RESID 31 (S): C 173.554 173.554 173.417 0.137 RESID 31 (S): CA 60.529 60.529 59.174 1.355 RESID 31 (S): CB 62.268 62.268 62.207 0.061 RESID 31 (S): H 7.997 7.997 8.069 -0.072 RESID 32 (S): N 117.489 117.489 116.881 0.608 RESID 32 (S): HA 4.380 4.380 4.363 0.017 RESID 32 (S): C 173.550 173.550 174.426 -0.876 RESID 32 (S): CA 58.590 58.590 59.159 -0.569 RESID 32 (S): CB 64.008 64.008 63.331 0.678 RESID 32 (S): H 8.081 8.081 8.082 -0.001 RESID 33 (E): N 121.738 121.738 129.742 -8.004 RESID 33 (E): HA 5.131 5.131 4.970 0.161 RESID 33 (E): C 175.317 175.317 176.009 -0.692 RESID 33 (E): CA 55.212 55.212 55.953 -0.741 RESID 33 (E): CB 32.596 32.596 29.919 2.678 RESID 33 (E): H 8.616 8.616 8.181 0.435 RESID 34 (I): N 124.389 124.389 125.145 -0.756 RESID 34 (I): HA 4.359 4.359 4.443 -0.084 RESID 34 (I): C 174.612 174.612 174.949 -0.337 RESID 34 (I): CA 60.266 60.266 59.622 0.644 RESID 34 (I): CB 40.906 40.906 39.110 1.796 RESID 34 (I): H 8.670 8.670 8.764 -0.094 RESID 35 (H): N 125.683 125.683 126.044 -0.361 RESID 35 (H): HA 5.597 5.597 4.908 0.689 RESID 35 (H): C 174.902 174.902 174.515 0.387 RESID 35 (H): CA 54.765 54.765 54.142 0.624 RESID 35 (H): CB 32.411 32.411 32.036 0.375 RESID 35 (H): H 8.699 8.699 8.663 0.036 RESID 36 (F): N 119.920 119.920 121.830 -1.910 RESID 36 (F): HA 4.949 4.949 5.039 -0.090 RESID 36 (F): C 174.000 174.000 173.719 0.281 RESID 36 (F): CA 57.003 57.003 56.130 0.873 RESID 36 (F): CB 44.431 44.431 41.073 3.358 RESID 36 (F): H 9.103 9.103 8.291 0.812 RESID 37 (K): N 123.747 123.747 123.777 -0.030 RESID 37 (K): HA 4.294 4.294 5.146 -0.852 RESID 37 (K): C 176.145 176.145 175.557 0.588 RESID 37 (K): CA 55.448 55.448 55.703 -0.255 RESID 37 (K): CB 33.467 33.467 33.532 -0.066 RESID 37 (K): H 8.787 8.787 8.595 0.192 RESID 38 (V): N 119.736 119.736 117.359 2.377 RESID 38 (V): HA 4.957 4.957 4.692 0.265 RESID 38 (V): C 174.245 174.245 174.130 0.115 RESID 38 (V): CA 58.935 58.935 59.483 -0.548 RESID 38 (V): CB 35.429 35.429 35.176 0.253 RESID 38 (V): H 9.138 9.138 8.690 0.448 RESID 39 (K): N 122.359 122.359 120.466 1.893 RESID 39 (K): HA 3.837 3.837 4.561 -0.724 RESID 39 (K): C 179.383 179.383 177.818 1.565 RESID 39 (K): CA 56.814 56.814 55.785 1.029 RESID 39 (K): CB 30.576 30.576 34.102 -3.526 RESID 39 (K): H 8.611 8.611 8.455 0.156 RESID 40 (M): N 119.929 119.929 120.225 -0.296 RESID 40 (M): HA 4.103 4.103 4.304 -0.201 RESID 40 (M): C 176.546 176.546 177.294 -0.748 RESID 40 (M): CA 57.320 57.320 58.735 -1.415 RESID 40 (M): CB 30.903 30.903 32.550 -1.647 RESID 40 (M): H 8.562 8.562 8.799 -0.237 RESID 41 (T): N 100.263 100.263 108.735 -8.472 RESID 41 (T): HA 4.349 4.349 4.323 0.026 RESID 41 (T): C 174.506 174.506 174.176 0.330 RESID 41 (T): CA 60.147 60.147 60.650 -0.503 RESID 41 (T): CB 68.836 68.836 68.403 0.433 RESID 41 (T): H 6.974 6.974 7.972 -0.998 RESID 42 (T): N 120.616 120.616 116.756 3.860 RESID 42 (T): HA 4.187 4.187 4.364 -0.177 RESID 42 (T): C 174.052 174.052 173.455 0.597 RESID 42 (T): CA 63.153 63.153 61.488 1.665 RESID 42 (T): CB 69.645 69.645 70.864 -1.219 RESID 42 (T): H 7.192 7.192 7.224 -0.032 RESID 43 (H): N 126.236 126.236 121.397 4.839 RESID 43 (H): HA 4.411 4.411 4.564 -0.153 RESID 43 (H): C 178.431 178.431 176.509 1.922 RESID 43 (H): CA 57.366 57.366 55.873 1.493 RESID 43 (H): CB 30.155 30.155 30.808 -0.653 RESID 43 (H): H 8.807 8.807 8.721 0.086 RESID 44 (L): N 124.757 124.757 124.784 -0.027 RESID 44 (L): HA 3.983 3.983 4.079 -0.096 RESID 44 (L): C 177.051 177.051 178.036 -0.985 RESID 44 (L): CA 58.790 58.790 55.898 2.892 RESID 44 (L): CB 41.240 41.240 40.854 0.386 RESID 44 (L): H 9.349 9.349 8.975 0.374 RESID 45 (K): N 121.424 121.424 119.499 1.925 RESID 45 (K): HA 3.584 3.584 3.875 -0.291 RESID 45 (K): C 176.867 176.867 178.096 -1.229 RESID 45 (K): CA 60.662 60.662 59.492 1.170 RESID 45 (K): CB 33.389 33.389 31.091 2.298 RESID 45 (K): H 8.543 8.543 7.735 0.808 RESID 46 (K): N 114.033 114.033 118.396 -4.363 RESID 46 (K): HA 4.087 4.087 4.257 -0.170 RESID 46 (K): C 178.977 178.977 178.499 0.478 RESID 46 (K): CA 58.615 58.615 58.283 0.332 RESID 46 (K): CB 31.643 31.643 31.189 0.454 RESID 46 (K): H 7.517 7.517 7.568 -0.051 RESID 47 (L): N 121.871 121.871 120.889 0.982 RESID 47 (L): HA 3.660 3.660 3.877 -0.217 RESID 47 (L): C 177.575 177.575 177.856 -0.281 RESID 47 (L): CA 58.514 58.514 57.378 1.136 RESID 47 (L): CB 41.890 41.890 41.763 0.127 RESID 47 (L): H 6.739 6.739 7.217 -0.478 RESID 48 (K): N 118.246 118.246 118.576 -0.330 RESID 48 (K): HA 3.081 3.081 4.128 -1.047 RESID 48 (K): C 178.700 178.700 178.790 -0.090 RESID 48 (K): CA 59.712 59.712 59.622 0.090 RESID 48 (K): CB 32.411 32.411 31.646 0.765 RESID 48 (K): H 7.556 7.556 8.485 -0.929 RESID 49 (E): N 118.092 118.092 118.224 -0.132 RESID 49 (E): HA 3.973 3.973 3.905 0.068 RESID 49 (E): C 179.453 179.453 178.596 0.857 RESID 49 (E): CA 59.627 59.627 58.876 0.751 RESID 49 (E): CB 30.120 30.120 28.752 1.368 RESID 49 (E): H 8.500 8.500 8.222 0.278 RESID 50 (S): N 115.646 115.646 116.975 -1.329 RESID 50 (S): HA 4.260 4.260 4.171 0.089 RESID 50 (S): C 177.171 177.171 176.602 0.569 RESID 50 (S): CA 61.947 61.947 60.913 1.034 RESID 50 (S): CB 63.258 63.258 62.941 0.317 RESID 50 (S): H 7.966 7.966 7.623 0.343 RESID 51 (Y): N 122.610 122.610 120.306 2.304 RESID 51 (Y): HA 4.026 4.026 4.545 -0.519 RESID 51 (Y): C 177.374 177.374 177.464 -0.090 RESID 51 (Y): CA 63.608 63.608 60.245 3.363 RESID 51 (Y): CB 38.618 38.618 37.761 0.857 RESID 51 (Y): H 8.833 8.833 8.005 0.828 RESID 52 (C): N 117.395 117.395 119.388 -1.993 RESID 52 (C): HA 3.915 3.915 3.671 0.244 RESID 52 (C): C 177.182 177.182 176.601 0.581 RESID 52 (C): CA 65.108 65.108 64.244 0.864 RESID 52 (C): CB 26.151 26.151 27.145 -0.994 RESID 52 (C): H 8.676 8.676 7.333 1.343 RESID 53 (Q): N 119.196 119.196 118.672 0.524 RESID 53 (Q): HA 4.109 4.109 4.009 0.100 RESID 53 (Q): C 179.105 179.105 178.158 0.947 RESID 53 (Q): CA 58.973 58.973 58.227 0.746 RESID 53 (Q): CB 28.211 28.211 27.973 0.238 RESID 53 (Q): H 8.322 8.322 7.974 0.348 RESID 54 (R): N 120.139 120.139 118.088 2.051 RESID 54 (R): HA 4.018 4.018 4.119 -0.101 RESID 54 (R): C 178.300 178.300 177.963 0.337 RESID 54 (R): CA 58.552 58.552 58.068 0.484 RESID 54 (R): CB 29.669 29.669 29.934 -0.265 RESID 54 (R): H 8.011 8.011 7.733 0.278 RESID 55 (Q): N 114.160 114.160 114.936 -0.776 RESID 55 (Q): HA 4.251 4.251 4.413 -0.162 RESID 55 (Q): C 176.410 176.410 176.800 -0.390 RESID 55 (Q): CA 55.119 55.119 56.308 -1.189 RESID 55 (Q): CB 29.424 29.424 30.053 -0.629 RESID 55 (Q): H 7.806 7.806 7.502 0.304 RESID 56 (G): N 109.749 109.749 108.417 1.332 RESID 56 (G): C 174.908 174.908 174.149 0.759 RESID 56 (G): CA 46.658 46.658 45.441 1.217 RESID 56 (G): H 7.932 7.932 7.710 0.222 RESID 57 (V): N 111.990 111.990 116.052 -4.062 RESID 57 (V): HA 4.941 4.941 4.659 0.282 RESID 57 (V): CA 57.534 57.534 57.940 -0.406 RESID 57 (V): CB 32.697 32.697 33.314 -0.617 RESID 57 (V): H 7.651 7.651 7.557 0.094 RESID 58 (P): HA 4.528 4.528 4.662 -0.134 RESID 58 (P): C 179.169 179.169 177.467 1.702 RESID 58 (P): CA 62.211 62.211 61.593 0.618 RESID 58 (P): CB 32.543 32.543 32.890 -0.347 RESID 59 (M): N 124.522 124.522 117.914 6.608 RESID 59 (M): HA 4.703 4.703 4.176 0.527 RESID 59 (M): C 177.459 177.459 175.927 1.532 RESID 59 (M): CA 58.247 58.247 57.952 0.295 RESID 59 (M): CB 32.795 32.795 32.441 0.354 RESID 59 (M): H 9.002 9.002 8.555 0.447 RESID 60 (N): N 113.185 113.185 112.414 0.771 RESID 60 (N): HA 4.673 4.673 4.637 0.036 RESID 60 (N): C 175.674 175.674 176.035 -0.361 RESID 60 (N): CA 53.935 53.935 54.195 -0.260 RESID 60 (N): CB 37.217 37.217 38.374 -1.157 RESID 60 (N): H 8.424 8.424 8.111 0.313 RESID 61 (S): N 113.092 113.092 114.716 -1.624 RESID 61 (S): HA 4.500 4.500 4.582 -0.082 RESID 61 (S): C 173.455 173.455 173.365 0.090 RESID 61 (S): CA 59.609 59.609 60.338 -0.729 RESID 61 (S): CB 64.812 64.812 64.856 -0.044 RESID 61 (S): H 7.931 7.931 7.687 0.244 RESID 62 (L): N 120.961 120.961 117.164 3.797 RESID 62 (L): HA 5.109 5.109 5.185 -0.076 RESID 62 (L): C 175.588 175.588 175.394 0.194 RESID 62 (L): CA 53.575 53.575 53.032 0.543 RESID 62 (L): CB 46.262 46.262 44.984 1.278 RESID 62 (L): H 7.265 7.265 7.157 0.108 RESID 63 (R): N 120.142 120.142 119.605 0.537 RESID 63 (R): HA 4.668 4.668 4.409 0.259 RESID 63 (R): C 172.784 172.784 175.091 -2.307 RESID 63 (R): CA 54.488 54.488 54.553 -0.065 RESID 63 (R): CB 33.111 33.111 31.568 1.543 RESID 63 (R): H 8.993 8.993 8.958 0.035 RESID 64 (F): N 122.537 122.537 123.139 -0.602 RESID 64 (F): HA 4.959 4.959 5.462 -0.503 RESID 64 (F): C 174.150 174.150 174.411 -0.261 RESID 64 (F): CA 56.347 56.347 54.845 1.502 RESID 64 (F): CB 40.762 40.762 38.989 1.773 RESID 64 (F): H 8.923 8.923 8.152 0.771 RESID 65 (L): N 124.212 124.212 119.920 4.292 RESID 65 (L): HA 5.290 5.290 5.725 -0.435 RESID 65 (L): C 175.903 175.903 174.416 1.487 RESID 65 (L): CA 53.729 53.729 53.397 0.333 RESID 65 (L): CB 46.385 46.385 46.245 0.140 RESID 65 (L): H 9.738 9.738 9.254 0.484 RESID 66 (F): N 119.384 119.384 120.440 -1.056 RESID 66 (F): HA 5.202 5.202 4.989 0.213 RESID 66 (F): C 175.017 175.017 174.783 0.234 RESID 66 (F): CA 56.291 56.291 57.816 -1.525 RESID 66 (F): CB 41.700 41.700 42.741 -1.041 RESID 66 (F): H 8.968 8.968 9.088 -0.120 RESID 67 (E): N 129.196 129.196 124.625 4.571 RESID 67 (E): HA 3.540 3.540 3.589 -0.049 RESID 67 (E): C 176.778 176.778 176.132 0.646 RESID 67 (E): CA 56.769 56.769 56.739 0.030 RESID 67 (E): CB 26.897 26.897 27.384 -0.488 RESID 67 (E): H 9.381 9.381 8.652 0.729 RESID 68 (G): N 103.263 103.263 104.767 -1.504 RESID 68 (G): C 173.651 173.651 172.884 0.767 RESID 68 (G): CA 45.476 45.476 44.962 0.514 RESID 68 (G): H 8.858 8.858 8.280 0.578 RESID 69 (Q): N 120.732 120.732 118.287 2.445 RESID 69 (Q): HA 4.589 4.589 4.778 -0.189 RESID 69 (Q): C 175.204 175.204 174.611 0.593 RESID 69 (Q): CA 53.776 53.776 53.703 0.073 RESID 69 (Q): CB 30.660 30.660 32.058 -1.398 RESID 69 (Q): H 7.996 7.996 8.130 -0.134 RESID 70 (R): N 125.102 125.102 124.763 0.339 RESID 70 (R): HA 4.395 4.395 4.866 -0.471 RESID 70 (R): C 177.004 177.004 175.577 1.427 RESID 70 (R): CA 57.305 57.305 55.338 1.967 RESID 70 (R): CB 30.511 30.511 30.958 -0.447 RESID 70 (R): H 8.823 8.823 8.769 0.054 RESID 71 (I): N 126.949 126.949 123.153 3.796 RESID 71 (I): HA 4.477 4.477 4.455 0.022 RESID 71 (I): C 176.145 176.145 175.420 0.725 RESID 71 (I): CA 61.337 61.337 59.667 1.670 RESID 71 (I): CB 39.067 39.067 36.714 2.353 RESID 71 (I): H 9.020 9.020 8.635 0.385 RESID 72 (A): N 139.307 139.307 130.434 8.873 RESID 72 (A): HA 4.334 4.334 4.515 -0.181 RESID 72 (A): C 177.973 177.973 177.696 0.277 RESID 72 (A): CA 50.785 50.785 50.157 0.628 RESID 72 (A): CB 18.407 18.407 20.991 -2.584 RESID 72 (A): H 10.910 10.910 8.078 2.832 RESID 73 (D): N 120.493 120.493 118.484 2.009 RESID 73 (D): HA 3.823 3.823 4.229 -0.406 RESID 73 (D): C 176.104 176.104 176.535 -0.431 RESID 73 (D): CA 57.113 57.113 57.142 -0.030 RESID 73 (D): CB 40.032 40.032 40.845 -0.813 RESID 73 (D): H 8.770 8.770 8.590 0.180 RESID 74 (N): N 109.526 109.526 113.838 -4.312 RESID 74 (N): HA 4.245 4.245 3.987 0.258 RESID 74 (N): C 176.050 176.050 174.460 1.590 RESID 74 (N): CA 52.073 52.073 52.682 -0.609 RESID 74 (N): CB 37.343 37.343 38.460 -1.117 RESID 74 (N): H 7.738 7.738 8.114 -0.376 RESID 75 (H): N 119.821 119.821 120.547 -0.726 RESID 75 (H): HA 4.908 4.908 4.569 0.339 RESID 75 (H): C 175.680 175.680 174.098 1.582 RESID 75 (H): CA 56.606 56.606 56.612 -0.006 RESID 75 (H): CB 33.549 33.549 31.019 2.530 RESID 75 (H): H 7.149 7.149 7.510 -0.361 RESID 76 (T): N 108.304 108.304 114.411 -6.107 RESID 76 (T): HA 5.197 5.197 5.269 -0.072 RESID 76 (T): CA 57.594 57.594 58.199 -0.605 RESID 76 (T): CB 70.033 70.033 70.755 -0.722 RESID 76 (T): H 7.303 7.303 8.312 -1.009 RESID 77 (P): HA 4.241 4.241 4.173 0.068 RESID 77 (P): C 178.445 178.445 177.938 0.507 RESID 77 (P): CA 65.724 65.724 65.030 0.694 RESID 77 (P): CB 32.479 32.479 31.936 0.543 RESID 78 (K): N 115.329 115.329 116.724 -1.395 RESID 78 (K): HA 3.956 3.956 4.043 -0.087 RESID 78 (K): C 179.328 179.328 178.803 0.525 RESID 78 (K): CA 59.012 59.012 59.249 -0.237 RESID 78 (K): CB 32.845 32.845 31.602 1.242 RESID 78 (K): H 8.073 8.073 7.822 0.251 RESID 79 (E): N 120.840 120.840 119.605 1.235 RESID 79 (E): HA 3.957 3.957 4.128 -0.171 RESID 79 (E): C 178.566 178.566 178.605 -0.039 RESID 79 (E): CA 58.790 58.790 58.438 0.352 RESID 79 (E): CB 30.290 30.290 29.379 0.911 RESID 79 (E): H 7.978 7.978 7.593 0.385 RESID 80 (L): N 115.072 115.072 117.421 -2.349 RESID 80 (L): HA 4.222 4.222 4.264 -0.042 RESID 80 (L): C 176.602 176.602 177.948 -1.346 RESID 80 (L): CA 54.613 54.613 55.487 -0.874 RESID 80 (L): CB 42.453 42.453 42.251 0.202 RESID 80 (L): H 7.486 7.486 8.042 -0.556 RESID 81 (G): N 108.019 108.019 106.241 1.778 RESID 81 (G): C 175.390 175.390 174.225 1.165 RESID 81 (G): CA 46.622 46.622 45.097 1.525 RESID 81 (G): H 7.644 7.644 7.481 0.163 RESID 82 (M): N 117.606 117.606 118.559 -0.953 RESID 82 (M): HA 4.185 4.185 5.013 -0.828 RESID 82 (M): C 174.482 174.482 175.243 -0.761 RESID 82 (M): CA 57.019 57.019 55.110 1.909 RESID 82 (M): CB 34.089 34.089 35.419 -1.329 RESID 82 (M): H 7.628 7.628 8.165 -0.537 RESID 83 (E): N 120.980 120.980 118.151 2.829 RESID 83 (E): HA 4.457 4.457 4.792 -0.335 RESID 83 (E): C 174.297 174.297 175.639 -1.342 RESID 83 (E): CA 53.875 53.875 54.107 -0.232 RESID 83 (E): CB 33.937 33.937 32.483 1.454 RESID 83 (E): H 9.314 9.314 8.451 0.863 RESID 84 (E): N 119.063 119.063 120.837 -1.774 RESID 84 (E): HA 4.199 4.199 4.253 -0.054 RESID 84 (E): C 177.527 177.527 176.473 1.054 RESID 84 (E): CA 58.549 58.549 56.667 1.882 RESID 84 (E): CB 29.993 29.993 29.621 0.372 RESID 84 (E): H 8.341 8.341 8.541 -0.200 RESID 85 (E): N 118.840 118.840 117.731 1.109 RESID 85 (E): HA 3.645 3.645 3.887 -0.242 RESID 85 (E): C 175.047 175.047 175.368 -0.321 RESID 85 (E): CA 58.846 58.846 57.945 0.901 RESID 85 (E): CB 26.691 26.691 28.912 -2.221 RESID 85 (E): H 9.357 9.357 9.122 0.235 RESID 86 (D): N 120.217 120.217 119.026 1.191 RESID 86 (D): HA 4.880 4.880 4.616 0.264 RESID 86 (D): C 174.417 174.417 175.053 -0.636 RESID 86 (D): CA 55.822 55.822 55.287 0.535 RESID 86 (D): CB 41.926 41.926 42.499 -0.573 RESID 86 (D): H 8.155 8.155 7.564 0.591 RESID 87 (V): N 116.641 116.641 120.388 -3.747 RESID 87 (V): HA 4.924 4.924 5.065 -0.141 RESID 87 (V): C 176.064 176.064 174.583 1.481 RESID 87 (V): CA 61.311 61.311 60.356 0.955 RESID 87 (V): CB 35.067 35.067 35.211 -0.144 RESID 87 (V): H 8.191 8.191 8.313 -0.122 RESID 88 (I): N 127.353 127.353 127.172 0.181 RESID 88 (I): HA 4.845 4.845 4.637 0.208 RESID 88 (I): C 174.967 174.967 173.939 1.028 RESID 88 (I): CA 59.381 59.381 59.824 -0.443 RESID 88 (I): CB 40.984 40.984 40.763 0.222 RESID 88 (I): H 9.165 9.165 8.961 0.204 RESID 89 (E): N 125.851 125.851 124.037 1.814 RESID 89 (E): HA 4.820 4.820 4.665 0.155 RESID 89 (E): C 175.262 175.262 174.781 0.481 RESID 89 (E): CA 55.158 55.158 54.586 0.572 RESID 89 (E): CB 33.359 33.359 32.526 0.833 RESID 89 (E): H 8.858 8.858 8.756 0.102 RESID 90 (V): N 119.735 119.735 124.895 -5.160 RESID 90 (V): HA 4.817 4.817 5.411 -0.594 RESID 90 (V): C 174.870 174.870 174.547 0.323 RESID 90 (V): CA 59.412 59.412 60.165 -0.753 RESID 90 (V): CB 34.031 34.031 34.303 -0.272 RESID 90 (V): H 7.770 7.770 7.949 -0.179 RESID 91 (Y): N 124.243 124.243 124.366 -0.123 RESID 91 (Y): HA 4.621 4.621 4.720 -0.099 RESID 91 (Y): C 174.588 174.588 174.592 -0.004 RESID 91 (Y): CA 56.018 56.018 56.879 -0.861 RESID 91 (Y): CB 42.641 42.641 42.056 0.584 RESID 91 (Y): H 8.540 8.540 9.069 -0.529 RESID 92 (Q): N 120.784 120.784 120.912 -0.128 RESID 92 (Q): HA 4.529 4.529 4.668 -0.139 RESID 92 (Q): C 176.679 176.679 175.717 0.962 RESID 92 (Q): CA 56.135 56.135 55.361 0.774 RESID 92 (Q): CB 29.342 29.342 29.828 -0.485 RESID 92 (Q): H 8.726 8.726 8.801 -0.075 RESID 93 (E): N 125.131 125.131 123.487 1.644 RESID 93 (E): HA 4.364 4.364 4.593 -0.229 RESID 93 (E): C 176.244 176.244 176.241 0.003 RESID 93 (E): CA 56.111 56.111 55.809 0.303 RESID 93 (E): CB 30.517 30.517 30.451 0.066 RESID 93 (E): H 8.419 8.419 8.952 -0.533 RESID 94 (Q): N 122.912 122.912 120.085 2.827 RESID 94 (Q): HA 4.439 4.439 4.224 0.215 RESID 94 (Q): C 176.135 176.135 176.553 -0.418 RESID 94 (Q): CA 55.585 55.585 56.628 -1.043 RESID 94 (Q): CB 29.513 29.513 29.245 0.268 RESID 94 (Q): H 8.780 8.780 8.079 0.701 RESID 95 (T): N 116.094 116.094 111.229 4.865 RESID 95 (T): HA 4.294 4.294 4.562 -0.268 RESID 95 (T): C 175.136 175.136 172.999 2.137 RESID 95 (T): CA 61.971 61.971 61.488 0.483 RESID 95 (T): CB 69.829 69.829 70.614 -0.785 RESID 95 (T): H 8.392 8.392 8.618 -0.226 RESID 96 (G): N 111.858 111.858 111.556 0.302 RESID 96 (G): C 173.704 173.704 173.648 0.056 RESID 96 (G): CA 45.424 45.424 45.234 0.190 RESID 96 (G): H 8.508 8.508 8.693 -0.185 N HA C CA CB H RESID 3 (D): 3.023 -0.236 -0.145 0.494 0.296 0.056 RESID 4 (Q): 1.942 0.151 0.598 -1.176 0.729 0.136 RESID 5 (E): 2.379 -0.362 1.500 1.246 -1.015 0.535 RESID 6 (A): 0.617 -0.399 1.003 0.386 -1.215 -0.069 RESID 7 (K): -0.533 -0.254 ----- 0.900 -0.533 -0.043 RESID 8 (P): ----- -0.134 0.784 0.207 0.693 ----- RESID 9 (S): -5.661 -0.039 0.183 0.706 1.049 0.122 RESID 10 (T): -0.324 -0.131 1.843 0.511 -0.329 0.260 RESID 11 (E): -1.795 -0.281 -0.279 0.593 -0.960 -0.275 RESID 12 (D): -3.266 -0.066 -1.087 -0.315 0.142 -0.400 RESID 13 (L): 3.466 0.323 -0.683 -1.060 0.103 0.565 RESID 14 (G): 3.512 ----- 0.226 0.185 ----- -0.136 RESID 15 (D): -3.941 -0.050 1.530 -0.093 0.370 0.367 RESID 16 (K): -2.550 -0.330 1.468 1.218 -5.383 0.045 RESID 17 (K): -0.534 -0.206 1.610 0.425 -1.308 -0.099 RESID 18 (E): -0.859 -0.330 1.725 0.766 -0.071 -0.270 RESID 19 (G): -1.430 ----- -1.436 -0.002 ----- -0.028 RESID 20 (E): -3.535 -0.186 -0.262 1.254 3.507 -0.517 RESID 21 (Y): 1.399 -0.230 0.974 2.006 1.482 0.827 RESID 22 (I): 3.188 0.061 -0.648 0.971 0.824 0.255 RESID 23 (K): 4.119 0.180 -0.177 0.137 -1.033 0.270 RESID 24 (L): 2.542 -0.127 1.321 -1.170 -0.519 -0.271 RESID 25 (K): 0.382 -0.027 0.184 1.373 -1.577 0.119 RESID 26 (V): 0.001 0.186 1.764 1.177 -3.298 0.445 RESID 27 (I): 0.989 0.515 0.677 1.355 2.876 0.698 RESID 28 (G): 0.039 ----- 0.002 -0.405 ----- 0.112 RESID 29 (Q): 0.958 0.139 -1.207 -0.372 0.371 -0.102 RESID 30 (D): 0.775 -0.047 0.798 -0.534 -0.681 0.018 RESID 31 (S): -1.134 -0.018 0.137 1.355 0.061 -0.072 RESID 32 (S): 0.608 0.017 -0.876 -0.569 0.678 -0.001 RESID 33 (E): -8.004 0.161 -0.692 -0.741 2.678 0.435 RESID 34 (I): -0.756 -0.084 -0.337 0.644 1.796 -0.094 RESID 35 (H): -0.361 0.689 0.387 0.624 0.375 0.036 RESID 36 (F): -1.910 -0.090 0.281 0.873 3.358 0.812 RESID 37 (K): -0.030 -0.852 0.588 -0.255 -0.066 0.192 RESID 38 (V): 2.377 0.265 0.115 -0.548 0.253 0.448 RESID 39 (K): 1.893 -0.724 1.565 1.029 -3.526 0.156 RESID 40 (M): -0.296 -0.201 -0.748 -1.415 -1.647 -0.237 RESID 41 (T): -8.472 0.026 0.330 -0.503 0.433 -0.998 RESID 42 (T): 3.860 -0.177 0.597 1.665 -1.219 -0.032 RESID 43 (H): 4.839 -0.153 1.922 1.493 -0.653 0.086 RESID 44 (L): -0.027 -0.096 -0.985 2.892 0.386 0.374 RESID 45 (K): 1.925 -0.291 -1.229 1.170 2.298 0.808 RESID 46 (K): -4.363 -0.170 0.478 0.332 0.454 -0.051 RESID 47 (L): 0.982 -0.217 -0.281 1.136 0.127 -0.478 RESID 48 (K): -0.330 -1.047 -0.090 0.090 0.765 -0.929 RESID 49 (E): -0.132 0.068 0.857 0.751 1.368 0.278 RESID 50 (S): -1.329 0.089 0.569 1.034 0.317 0.343 RESID 51 (Y): 2.304 -0.519 -0.090 3.363 0.857 0.828 RESID 52 (C): -1.993 0.244 0.581 0.864 -0.994 1.343 RESID 53 (Q): 0.524 0.100 0.947 0.746 0.238 0.348 RESID 54 (R): 2.051 -0.101 0.337 0.484 -0.265 0.278 RESID 55 (Q): -0.776 -0.162 -0.390 -1.189 -0.629 0.304 RESID 56 (G): 1.332 ----- 0.759 1.217 ----- 0.222 RESID 57 (V): -4.062 0.282 ----- -0.406 -0.617 0.094 RESID 58 (P): ----- -0.134 1.702 0.618 -0.347 ----- RESID 59 (M): 6.608 0.527 1.532 0.295 0.354 0.447 RESID 60 (N): 0.771 0.036 -0.361 -0.260 -1.157 0.313 RESID 61 (S): -1.624 -0.082 0.090 -0.729 -0.044 0.244 RESID 62 (L): 3.797 -0.076 0.194 0.543 1.278 0.108 RESID 63 (R): 0.537 0.259 -2.307 -0.065 1.543 0.035 RESID 64 (F): -0.602 -0.503 -0.261 1.502 1.773 0.771 RESID 65 (L): 4.292 -0.435 1.487 0.333 0.140 0.484 RESID 66 (F): -1.056 0.213 0.234 -1.525 -1.041 -0.120 RESID 67 (E): 4.571 -0.049 0.646 0.030 -0.488 0.729 RESID 68 (G): -1.504 ----- 0.767 0.514 ----- 0.578 RESID 69 (Q): 2.445 -0.189 0.593 0.073 -1.398 -0.134 RESID 70 (R): 0.339 -0.471 1.427 1.967 -0.447 0.054 RESID 71 (I): 3.796 0.022 0.725 1.670 2.353 0.385 RESID 72 (A): 8.873 -0.181 0.277 0.628 -2.584 2.832 RESID 73 (D): 2.009 -0.406 -0.431 -0.030 -0.813 0.180 RESID 74 (N): -4.312 0.258 1.590 -0.609 -1.117 -0.376 RESID 75 (H): -0.726 0.339 1.582 -0.006 2.530 -0.361 RESID 76 (T): -6.107 -0.072 ----- -0.605 -0.722 -1.009 RESID 77 (P): ----- 0.068 0.507 0.694 0.543 ----- RESID 78 (K): -1.395 -0.087 0.525 -0.237 1.242 0.251 RESID 79 (E): 1.235 -0.171 -0.039 0.352 0.911 0.385 RESID 80 (L): -2.349 -0.042 -1.346 -0.874 0.202 -0.556 RESID 81 (G): 1.778 ----- 1.165 1.525 ----- 0.163 RESID 82 (M): -0.953 -0.828 -0.761 1.909 -1.329 -0.537 RESID 83 (E): 2.829 -0.335 -1.342 -0.232 1.454 0.863 RESID 84 (E): -1.774 -0.054 1.054 1.882 0.372 -0.200 RESID 85 (E): 1.109 -0.242 -0.321 0.901 -2.221 0.235 RESID 86 (D): 1.191 0.264 -0.636 0.535 -0.573 0.591 RESID 87 (V): -3.747 -0.141 1.481 0.955 -0.144 -0.122 RESID 88 (I): 0.181 0.208 1.028 -0.443 0.222 0.204 RESID 89 (E): 1.814 0.155 0.481 0.572 0.833 0.102 RESID 90 (V): -5.160 -0.594 0.323 -0.753 -0.272 -0.179 RESID 91 (Y): -0.123 -0.099 -0.004 -0.861 0.584 -0.529 RESID 92 (Q): -0.128 -0.139 0.962 0.774 -0.485 -0.075 RESID 93 (E): 1.644 -0.229 0.003 0.303 0.066 -0.533 RESID 94 (Q): 2.827 0.215 -0.418 -1.043 0.268 0.701 RESID 95 (T): 4.865 -0.268 2.137 0.483 -0.785 -0.226 RESID 96 (G): 0.302 ----- 0.056 0.190 ----- -0.185 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 92 Average Difference: -0.240 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 102 Average Difference: 0.077 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 92 Average Difference: -0.349 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 95 Average Difference: -0.400 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 88 Average Difference: -0.018 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 92 Average Difference: -0.139 +/- 0.506 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.243 0.124 RESID 2 (S): HA 4.458 4.458 4.613 -0.155 RESID 2 (S): C 174.579 174.579 175.032 -0.453 RESID 2 (S): CA 58.539 58.539 59.694 -1.155 RESID 2 (S): CB 63.940 63.940 63.653 0.287 RESID 2 (S): H 8.127 8.127 8.187 -0.060 RESID 3 (D): N 122.355 122.355 120.722 1.633 RESID 3 (D): HA 4.566 4.566 4.607 -0.041 RESID 3 (D): C 176.445 176.445 175.147 1.298 RESID 3 (D): CA 54.819 54.819 54.080 0.739 RESID 3 (D): CB 40.939 40.939 39.355 1.584 RESID 3 (D): H 8.360 8.360 8.522 -0.162 RESID 4 (Q): N 119.955 119.955 117.607 2.348 RESID 4 (Q): HA 4.262 4.262 4.438 -0.176 RESID 4 (Q): C 176.138 176.138 173.717 2.421 RESID 4 (Q): CA 55.933 55.933 55.284 0.649 RESID 4 (Q): CB 29.411 29.411 30.766 -1.355 RESID 4 (Q): H 8.250 8.250 7.404 0.846 RESID 5 (E): N 121.392 121.392 119.031 2.361 RESID 5 (E): HA 4.203 4.203 4.573 -0.370 RESID 5 (E): C 176.137 176.137 174.476 1.661 RESID 5 (E): CA 56.480 56.480 55.736 0.744 RESID 5 (E): CB 30.261 30.261 31.522 -1.261 RESID 5 (E): H 8.292 8.292 8.429 -0.137 RESID 6 (A): N 125.339 125.339 124.954 0.385 RESID 6 (A): HA 4.261 4.261 4.805 -0.544 RESID 6 (A): C 177.348 177.348 176.164 1.184 RESID 6 (A): CA 52.319 52.319 52.023 0.297 RESID 6 (A): CB 19.120 19.120 19.822 -0.702 RESID 6 (A): H 8.253 8.253 8.555 -0.302 RESID 7 (K): N 122.299 122.299 122.472 -0.173 RESID 7 (K): HA 4.573 4.573 4.671 -0.098 RESID 7 (K): CA 54.062 54.062 54.859 -0.797 RESID 7 (K): CB 32.588 32.588 32.428 0.160 RESID 7 (K): H 8.302 8.302 8.353 -0.051 RESID 8 (P): HA 4.425 4.425 4.571 -0.146 RESID 8 (P): C 177.020 177.020 176.046 0.974 RESID 8 (P): CA 63.029 63.029 62.691 0.339 RESID 8 (P): CB 32.158 32.158 32.013 0.145 RESID 9 (S): N 116.888 116.888 113.783 3.105 RESID 9 (S): HA 4.479 4.479 4.361 0.118 RESID 9 (S): C 174.261 174.261 175.419 -1.158 RESID 9 (S): CA 58.299 58.299 59.078 -0.779 RESID 9 (S): CB 63.848 63.848 62.831 1.018 RESID 9 (S): H 8.596 8.596 8.539 0.057 RESID 10 (T): N 115.838 115.838 115.191 0.647 RESID 10 (T): HA 4.334 4.334 4.250 0.084 RESID 10 (T): C 176.158 176.158 175.099 1.059 RESID 10 (T): CA 61.966 61.966 63.057 -1.091 RESID 10 (T): CB 69.581 69.581 69.078 0.503 RESID 10 (T): H 8.247 8.247 8.451 -0.204 RESID 11 (E): N 122.975 122.975 121.242 1.733 RESID 11 (E): HA 4.237 4.237 4.482 -0.245 RESID 11 (E): C 175.920 175.920 175.764 0.156 RESID 11 (E): CA 56.779 56.779 55.394 1.385 RESID 11 (E): CB 29.869 29.869 30.000 -0.131 RESID 11 (E): H 8.355 8.355 7.952 0.403 RESID 12 (D): N 122.117 122.117 119.884 2.233 RESID 12 (D): HA 4.562 4.562 4.825 -0.263 RESID 12 (D): C 176.402 176.402 175.573 0.829 RESID 12 (D): CA 54.224 54.224 53.819 0.405 RESID 12 (D): CB 41.161 41.161 41.283 -0.122 RESID 12 (D): H 8.411 8.411 8.488 -0.077 RESID 13 (L): N 123.695 123.695 123.228 0.467 RESID 13 (L): HA 4.306 4.306 4.839 -0.533 RESID 13 (L): C 178.231 178.231 176.364 1.867 RESID 13 (L): CA 55.384 55.384 54.263 1.121 RESID 13 (L): CB 42.132 42.132 43.910 -1.778 RESID 13 (L): H 8.391 8.391 8.226 0.165 RESID 14 (G): N 108.928 108.928 107.806 1.122 RESID 14 (G): C 174.014 174.014 173.015 0.999 RESID 14 (G): CA 45.600 45.600 44.561 1.039 RESID 14 (G): H 8.456 8.456 8.444 0.012 RESID 15 (D): N 120.427 120.427 121.269 -0.842 RESID 15 (D): HA 4.544 4.544 4.784 -0.240 RESID 15 (D): C 176.810 176.810 175.627 1.183 RESID 15 (D): CA 54.389 54.389 54.069 0.320 RESID 15 (D): CB 41.153 41.153 41.726 -0.573 RESID 15 (D): H 8.207 8.207 8.337 -0.130 RESID 16 (K): N 121.257 121.257 123.907 -2.650 RESID 16 (K): HA 4.269 4.269 4.640 -0.371 RESID 16 (K): C 176.470 176.470 176.484 -0.014 RESID 16 (K): CA 56.579 56.579 55.116 1.463 RESID 16 (K): CB 29.470 29.470 33.979 -4.509 RESID 16 (K): H 8.302 8.302 8.475 -0.173 RESID 17 (K): N 122.205 122.205 123.714 -1.509 RESID 17 (K): HA 4.267 4.267 4.284 -0.017 RESID 17 (K): C 176.837 176.837 176.613 0.224 RESID 17 (K): CA 56.177 56.177 56.410 -0.233 RESID 17 (K): CB 32.684 32.684 32.990 -0.306 RESID 17 (K): H 8.383 8.383 8.588 -0.205 RESID 18 (E): N 121.859 121.859 119.052 2.807 RESID 18 (E): HA 4.252 4.252 4.037 0.215 RESID 18 (E): C 176.964 176.964 176.104 0.860 RESID 18 (E): CA 57.094 57.094 54.908 2.186 RESID 18 (E): CB 30.261 30.261 30.798 -0.537 RESID 18 (E): H 8.497 8.497 8.227 0.270 RESID 19 (G): N 109.716 109.716 108.197 1.519 RESID 19 (G): C 173.520 173.520 173.976 -0.456 RESID 19 (G): CA 45.386 45.386 46.055 -0.669 RESID 19 (G): H 8.447 8.447 7.927 0.520 RESID 20 (E): N 119.640 119.640 120.571 -0.931 RESID 20 (E): HA 4.255 4.255 4.579 -0.324 RESID 20 (E): C 175.453 175.453 175.421 0.032 RESID 20 (E): CA 56.726 56.726 55.917 0.809 RESID 20 (E): CB 30.806 30.806 30.384 0.422 RESID 20 (E): H 8.227 8.227 8.640 -0.413 RESID 21 (Y): N 119.301 119.301 114.775 4.526 RESID 21 (Y): HA 5.083 5.083 5.311 -0.228 RESID 21 (Y): C 175.805 175.805 174.051 1.754 RESID 21 (Y): CA 57.427 57.427 55.212 2.215 RESID 21 (Y): CB 41.620 41.620 40.336 1.284 RESID 21 (Y): H 8.367 8.367 7.056 1.311 RESID 22 (I): N 116.642 116.642 116.453 0.189 RESID 22 (I): HA 4.787 4.787 4.692 0.095 RESID 22 (I): C 173.467 173.467 174.533 -1.066 RESID 22 (I): CA 59.685 59.685 58.879 0.806 RESID 22 (I): CB 42.383 42.383 41.194 1.189 RESID 22 (I): H 9.151 9.151 8.896 0.255 RESID 23 (K): N 124.306 124.306 119.371 4.935 RESID 23 (K): HA 5.289 5.289 5.019 0.270 RESID 23 (K): C 175.553 175.553 175.502 0.051 RESID 23 (K): CA 55.629 55.629 55.382 0.247 RESID 23 (K): CB 33.744 33.744 34.488 -0.744 RESID 23 (K): H 8.623 8.623 8.237 0.386 RESID 24 (L): N 124.177 124.177 122.142 2.035 RESID 24 (L): HA 4.974 4.974 5.224 -0.250 RESID 24 (L): C 175.910 175.910 174.566 1.344 RESID 24 (L): CA 52.835 52.835 53.769 -0.934 RESID 24 (L): CB 46.661 46.661 46.988 -0.327 RESID 24 (L): H 8.940 8.940 9.128 -0.188 RESID 25 (K): N 120.635 120.635 120.057 0.578 RESID 25 (K): HA 4.714 4.714 4.702 0.012 RESID 25 (K): C 174.125 174.125 173.997 0.128 RESID 25 (K): CA 55.122 55.122 53.851 1.271 RESID 25 (K): CB 34.919 34.919 36.615 -1.696 RESID 25 (K): H 8.621 8.621 8.538 0.083 RESID 26 (V): N 124.130 124.130 123.956 0.174 RESID 26 (V): HA 5.043 5.043 4.797 0.246 RESID 26 (V): C 176.195 176.195 174.583 1.612 RESID 26 (V): CA 61.193 61.193 60.034 1.159 RESID 26 (V): CB 32.270 32.270 35.361 -3.091 RESID 26 (V): H 9.113 9.113 8.590 0.523 RESID 27 (I): N 128.245 128.245 126.873 1.372 RESID 27 (I): HA 5.012 5.012 4.510 0.502 RESID 27 (I): C 175.976 175.976 175.315 0.661 RESID 27 (I): CA 59.910 59.910 58.511 1.399 RESID 27 (I): CB 39.851 39.851 37.357 2.494 RESID 27 (I): H 9.063 9.063 8.538 0.525 RESID 28 (G): N 113.332 113.332 112.695 0.637 RESID 28 (G): C 175.505 175.505 175.461 0.044 RESID 28 (G): CA 43.958 43.958 44.086 -0.128 RESID 28 (G): H 8.485 8.485 8.246 0.239 RESID 29 (Q): N 120.493 120.493 118.569 1.924 RESID 29 (Q): HA 4.113 4.113 4.052 0.061 RESID 29 (Q): C 176.003 176.003 177.107 -1.104 RESID 29 (Q): CA 57.808 57.808 57.951 -0.143 RESID 29 (Q): CB 28.735 28.735 28.631 0.104 RESID 29 (Q): H 8.768 8.768 8.830 -0.062 RESID 30 (D): N 118.342 118.342 116.834 1.508 RESID 30 (D): HA 4.537 4.537 4.672 -0.135 RESID 30 (D): C 176.461 176.461 175.770 0.691 RESID 30 (D): CA 53.271 53.271 53.385 -0.114 RESID 30 (D): CB 39.867 39.867 40.614 -0.747 RESID 30 (D): H 8.335 8.335 8.302 0.033 RESID 31 (S): N 111.069 111.069 112.741 -1.672 RESID 31 (S): HA 4.044 4.044 4.146 -0.102 RESID 31 (S): C 173.554 173.554 173.253 0.301 RESID 31 (S): CA 60.529 60.529 59.131 1.398 RESID 31 (S): CB 62.268 62.268 62.183 0.085 RESID 31 (S): H 7.997 7.997 7.795 0.202 RESID 32 (S): N 117.489 117.489 116.522 0.967 RESID 32 (S): HA 4.380 4.380 4.373 0.007 RESID 32 (S): C 173.550 173.550 174.539 -0.989 RESID 32 (S): CA 58.590 58.590 58.673 -0.083 RESID 32 (S): CB 64.008 64.008 63.544 0.464 RESID 32 (S): H 8.081 8.081 8.001 0.080 RESID 33 (E): N 121.738 121.738 129.237 -7.499 RESID 33 (E): HA 5.131 5.131 5.163 -0.032 RESID 33 (E): C 175.317 175.317 175.858 -0.541 RESID 33 (E): CA 55.212 55.212 55.517 -0.305 RESID 33 (E): CB 32.596 32.596 30.283 2.313 RESID 33 (E): H 8.616 8.616 8.563 0.053 RESID 34 (I): N 124.389 124.389 124.885 -0.496 RESID 34 (I): HA 4.359 4.359 4.467 -0.108 RESID 34 (I): C 174.612 174.612 175.047 -0.435 RESID 34 (I): CA 60.266 60.266 59.445 0.821 RESID 34 (I): CB 40.906 40.906 39.812 1.094 RESID 34 (I): H 8.670 8.670 8.449 0.221 RESID 35 (H): N 125.683 125.683 124.573 1.110 RESID 35 (H): HA 5.597 5.597 4.790 0.807 RESID 35 (H): C 174.902 174.902 174.570 0.332 RESID 35 (H): CA 54.765 54.765 54.007 0.758 RESID 35 (H): CB 32.411 32.411 32.370 0.041 RESID 35 (H): H 8.699 8.699 8.656 0.043 RESID 36 (F): N 119.920 119.920 120.865 -0.945 RESID 36 (F): HA 4.949 4.949 5.050 -0.101 RESID 36 (F): C 174.000 174.000 173.342 0.658 RESID 36 (F): CA 57.003 57.003 56.163 0.839 RESID 36 (F): CB 44.431 44.431 41.476 2.955 RESID 36 (F): H 9.103 9.103 8.057 1.046 RESID 37 (K): N 123.747 123.747 121.960 1.787 RESID 37 (K): HA 4.294 4.294 5.199 -0.905 RESID 37 (K): C 176.145 176.145 175.285 0.860 RESID 37 (K): CA 55.448 55.448 55.554 -0.106 RESID 37 (K): CB 33.467 33.467 34.234 -0.767 RESID 37 (K): H 8.787 8.787 8.489 0.298 RESID 38 (V): N 119.736 119.736 118.456 1.280 RESID 38 (V): HA 4.957 4.957 4.615 0.342 RESID 38 (V): C 174.245 174.245 174.207 0.038 RESID 38 (V): CA 58.935 58.935 59.392 -0.458 RESID 38 (V): CB 35.429 35.429 35.413 0.016 RESID 38 (V): H 9.138 9.138 8.721 0.417 RESID 39 (K): N 122.359 122.359 120.726 1.633 RESID 39 (K): HA 3.837 3.837 4.500 -0.663 RESID 39 (K): C 179.383 179.383 178.149 1.234 RESID 39 (K): CA 56.814 56.814 56.280 0.534 RESID 39 (K): CB 30.576 30.576 33.915 -3.339 RESID 39 (K): H 8.611 8.611 8.353 0.258 RESID 40 (M): N 119.929 119.929 120.992 -1.063 RESID 40 (M): HA 4.103 4.103 4.343 -0.240 RESID 40 (M): C 176.546 176.546 177.557 -1.011 RESID 40 (M): CA 57.320 57.320 58.949 -1.629 RESID 40 (M): CB 30.903 30.903 32.751 -1.848 RESID 40 (M): H 8.562 8.562 9.238 -0.676 RESID 41 (T): N 100.263 100.263 109.207 -8.944 RESID 41 (T): HA 4.349 4.349 4.278 0.071 RESID 41 (T): C 174.506 174.506 174.401 0.105 RESID 41 (T): CA 60.147 60.147 60.912 -0.765 RESID 41 (T): CB 68.836 68.836 68.476 0.360 RESID 41 (T): H 6.974 6.974 8.022 -1.048 RESID 42 (T): N 120.616 120.616 116.629 3.987 RESID 42 (T): HA 4.187 4.187 4.298 -0.111 RESID 42 (T): C 174.052 174.052 173.154 0.898 RESID 42 (T): CA 63.153 63.153 61.136 2.017 RESID 42 (T): CB 69.645 69.645 70.333 -0.688 RESID 42 (T): H 7.192 7.192 7.238 -0.046 RESID 43 (H): N 126.236 126.236 120.614 5.622 RESID 43 (H): HA 4.411 4.411 4.601 -0.190 RESID 43 (H): C 178.431 178.431 176.621 1.810 RESID 43 (H): CA 57.366 57.366 56.028 1.339 RESID 43 (H): CB 30.155 30.155 31.010 -0.855 RESID 43 (H): H 8.807 8.807 8.525 0.282 RESID 44 (L): N 124.757 124.757 124.381 0.376 RESID 44 (L): HA 3.983 3.983 4.048 -0.065 RESID 44 (L): C 177.051 177.051 178.174 -1.123 RESID 44 (L): CA 58.790 58.790 56.357 2.433 RESID 44 (L): CB 41.240 41.240 40.980 0.260 RESID 44 (L): H 9.349 9.349 9.055 0.294 RESID 45 (K): N 121.424 121.424 118.873 2.551 RESID 45 (K): HA 3.584 3.584 3.905 -0.321 RESID 45 (K): C 176.867 176.867 178.423 -1.556 RESID 45 (K): CA 60.662 60.662 59.515 1.147 RESID 45 (K): CB 33.389 33.389 31.484 1.905 RESID 45 (K): H 8.543 8.543 7.698 0.845 RESID 46 (K): N 114.033 114.033 118.247 -4.214 RESID 46 (K): HA 4.087 4.087 3.974 0.113 RESID 46 (K): C 178.977 178.977 178.261 0.716 RESID 46 (K): CA 58.615 58.615 58.772 -0.157 RESID 46 (K): CB 31.643 31.643 31.446 0.197 RESID 46 (K): H 7.517 7.517 7.573 -0.056 RESID 47 (L): N 121.871 121.871 120.548 1.323 RESID 47 (L): HA 3.660 3.660 3.779 -0.119 RESID 47 (L): C 177.575 177.575 178.196 -0.621 RESID 47 (L): CA 58.514 58.514 57.909 0.605 RESID 47 (L): CB 41.890 41.890 41.574 0.316 RESID 47 (L): H 6.739 6.739 7.138 -0.399 RESID 48 (K): N 118.246 118.246 119.105 -0.859 RESID 48 (K): HA 3.081 3.081 4.090 -1.009 RESID 48 (K): C 178.700 178.700 178.989 -0.289 RESID 48 (K): CA 59.712 59.712 60.494 -0.782 RESID 48 (K): CB 32.411 32.411 32.023 0.388 RESID 48 (K): H 7.556 7.556 8.414 -0.858 RESID 49 (E): N 118.092 118.092 117.863 0.229 RESID 49 (E): HA 3.973 3.973 3.945 0.028 RESID 49 (E): C 179.453 179.453 178.715 0.738 RESID 49 (E): CA 59.627 59.627 59.132 0.495 RESID 49 (E): CB 30.120 30.120 28.506 1.614 RESID 49 (E): H 8.500 8.500 8.287 0.213 RESID 50 (S): N 115.646 115.646 117.082 -1.436 RESID 50 (S): HA 4.260 4.260 4.204 0.056 RESID 50 (S): C 177.171 177.171 176.549 0.622 RESID 50 (S): CA 61.947 61.947 61.841 0.106 RESID 50 (S): CB 63.258 63.258 63.084 0.174 RESID 50 (S): H 7.966 7.966 7.720 0.246 RESID 51 (Y): N 122.610 122.610 120.502 2.108 RESID 51 (Y): HA 4.026 4.026 4.422 -0.396 RESID 51 (Y): C 177.374 177.374 177.034 0.340 RESID 51 (Y): CA 63.608 63.608 59.910 3.698 RESID 51 (Y): CB 38.618 38.618 37.408 1.210 RESID 51 (Y): H 8.833 8.833 8.077 0.756 RESID 52 (C): N 117.395 117.395 119.645 -2.250 RESID 52 (C): HA 3.915 3.915 3.737 0.178 RESID 52 (C): C 177.182 177.182 176.599 0.583 RESID 52 (C): CA 65.108 65.108 64.648 0.460 RESID 52 (C): CB 26.151 26.151 27.110 -0.959 RESID 52 (C): H 8.676 8.676 7.359 1.317 RESID 53 (Q): N 119.196 119.196 118.640 0.556 RESID 53 (Q): HA 4.109 4.109 3.994 0.115 RESID 53 (Q): C 179.105 179.105 178.218 0.887 RESID 53 (Q): CA 58.973 58.973 58.283 0.690 RESID 53 (Q): CB 28.211 28.211 27.963 0.248 RESID 53 (Q): H 8.322 8.322 7.876 0.446 RESID 54 (R): N 120.139 120.139 119.624 0.515 RESID 54 (R): HA 4.018 4.018 4.135 -0.117 RESID 54 (R): C 178.300 178.300 178.524 -0.224 RESID 54 (R): CA 58.552 58.552 58.334 0.218 RESID 54 (R): CB 29.669 29.669 29.901 -0.232 RESID 54 (R): H 8.011 8.011 7.685 0.326 RESID 55 (Q): N 114.160 114.160 116.462 -2.302 RESID 55 (Q): HA 4.251 4.251 4.363 -0.112 RESID 55 (Q): C 176.410 176.410 176.994 -0.584 RESID 55 (Q): CA 55.119 55.119 56.853 -1.734 RESID 55 (Q): CB 29.424 29.424 29.583 -0.159 RESID 55 (Q): H 7.806 7.806 7.674 0.132 RESID 56 (G): N 109.749 109.749 107.634 2.115 RESID 56 (G): C 174.908 174.908 174.023 0.885 RESID 56 (G): CA 46.658 46.658 45.255 1.403 RESID 56 (G): H 7.932 7.932 7.703 0.229 RESID 57 (V): N 111.990 111.990 115.478 -3.488 RESID 57 (V): HA 4.941 4.941 4.678 0.263 RESID 57 (V): CA 57.534 57.534 58.096 -0.562 RESID 57 (V): CB 32.697 32.697 33.867 -1.169 RESID 57 (V): H 7.651 7.651 7.524 0.127 RESID 58 (P): HA 4.528 4.528 4.473 0.055 RESID 58 (P): C 179.169 179.169 177.449 1.720 RESID 58 (P): CA 62.211 62.211 62.408 -0.197 RESID 58 (P): CB 32.543 32.543 32.705 -0.162 RESID 59 (M): N 124.522 124.522 119.916 4.606 RESID 59 (M): HA 4.703 4.703 4.187 0.516 RESID 59 (M): C 177.459 177.459 177.019 0.440 RESID 59 (M): CA 58.247 58.247 58.217 0.030 RESID 59 (M): CB 32.795 32.795 32.213 0.582 RESID 59 (M): H 9.002 9.002 8.576 0.426 RESID 60 (N): N 113.185 113.185 114.997 -1.812 RESID 60 (N): HA 4.673 4.673 4.647 0.026 RESID 60 (N): C 175.674 175.674 175.860 -0.186 RESID 60 (N): CA 53.935 53.935 54.231 -0.296 RESID 60 (N): CB 37.217 37.217 37.394 -0.177 RESID 60 (N): H 8.424 8.424 8.244 0.180 RESID 61 (S): N 113.092 113.092 114.163 -1.071 RESID 61 (S): HA 4.500 4.500 4.523 -0.023 RESID 61 (S): C 173.455 173.455 173.445 0.010 RESID 61 (S): CA 59.609 59.609 60.097 -0.488 RESID 61 (S): CB 64.812 64.812 64.043 0.769 RESID 61 (S): H 7.931 7.931 7.854 0.077 RESID 62 (L): N 120.961 120.961 116.254 4.707 RESID 62 (L): HA 5.109 5.109 5.000 0.109 RESID 62 (L): C 175.588 175.588 175.835 -0.247 RESID 62 (L): CA 53.575 53.575 53.011 0.563 RESID 62 (L): CB 46.262 46.262 44.946 1.316 RESID 62 (L): H 7.265 7.265 7.109 0.156 RESID 63 (R): N 120.142 120.142 119.581 0.561 RESID 63 (R): HA 4.668 4.668 4.379 0.289 RESID 63 (R): C 172.784 172.784 174.877 -2.093 RESID 63 (R): CA 54.488 54.488 54.709 -0.221 RESID 63 (R): CB 33.111 33.111 32.733 0.378 RESID 63 (R): H 8.993 8.993 8.906 0.087 RESID 64 (F): N 122.537 122.537 122.625 -0.088 RESID 64 (F): HA 4.959 4.959 5.564 -0.605 RESID 64 (F): C 174.150 174.150 174.331 -0.181 RESID 64 (F): CA 56.347 56.347 54.826 1.521 RESID 64 (F): CB 40.762 40.762 39.706 1.056 RESID 64 (F): H 8.923 8.923 8.057 0.866 RESID 65 (L): N 124.212 124.212 119.583 4.629 RESID 65 (L): HA 5.290 5.290 5.646 -0.356 RESID 65 (L): C 175.903 175.903 174.350 1.553 RESID 65 (L): CA 53.729 53.729 53.592 0.137 RESID 65 (L): CB 46.385 46.385 46.146 0.239 RESID 65 (L): H 9.738 9.738 9.214 0.524 RESID 66 (F): N 119.384 119.384 120.453 -1.069 RESID 66 (F): HA 5.202 5.202 5.008 0.194 RESID 66 (F): C 175.017 175.017 174.838 0.179 RESID 66 (F): CA 56.291 56.291 57.728 -1.437 RESID 66 (F): CB 41.700 41.700 42.742 -1.042 RESID 66 (F): H 8.968 8.968 9.036 -0.068 RESID 67 (E): N 129.196 129.196 124.700 4.496 RESID 67 (E): HA 3.540 3.540 3.593 -0.053 RESID 67 (E): C 176.778 176.778 176.115 0.663 RESID 67 (E): CA 56.769 56.769 56.762 0.007 RESID 67 (E): CB 26.897 26.897 27.366 -0.470 RESID 67 (E): H 9.381 9.381 8.682 0.699 RESID 68 (G): N 103.263 103.263 105.021 -1.758 RESID 68 (G): C 173.651 173.651 173.201 0.450 RESID 68 (G): CA 45.476 45.476 44.907 0.569 RESID 68 (G): H 8.858 8.858 8.270 0.588 RESID 69 (Q): N 120.732 120.732 118.833 1.899 RESID 69 (Q): HA 4.589 4.589 4.705 -0.116 RESID 69 (Q): C 175.204 175.204 174.809 0.395 RESID 69 (Q): CA 53.776 53.776 54.067 -0.291 RESID 69 (Q): CB 30.660 30.660 31.810 -1.150 RESID 69 (Q): H 7.996 7.996 8.071 -0.075 RESID 70 (R): N 125.102 125.102 124.942 0.160 RESID 70 (R): HA 4.395 4.395 4.619 -0.224 RESID 70 (R): C 177.004 177.004 175.448 1.556 RESID 70 (R): CA 57.305 57.305 55.837 1.468 RESID 70 (R): CB 30.511 30.511 30.722 -0.211 RESID 70 (R): H 8.823 8.823 8.791 0.032 RESID 71 (I): N 126.949 126.949 123.249 3.700 RESID 71 (I): HA 4.477 4.477 4.556 -0.079 RESID 71 (I): C 176.145 176.145 174.992 1.153 RESID 71 (I): CA 61.337 61.337 58.943 2.394 RESID 71 (I): CB 39.067 39.067 36.449 2.618 RESID 71 (I): H 9.020 9.020 8.358 0.662 RESID 72 (A): N 139.307 139.307 129.857 9.450 RESID 72 (A): HA 4.334 4.334 4.327 0.007 RESID 72 (A): C 177.973 177.973 178.424 -0.451 RESID 72 (A): CA 50.785 50.785 50.415 0.370 RESID 72 (A): CB 18.407 18.407 20.335 -1.928 RESID 72 (A): H 10.910 10.910 7.845 3.065 RESID 73 (D): N 120.493 120.493 119.500 0.993 RESID 73 (D): HA 3.823 3.823 4.248 -0.425 RESID 73 (D): C 176.104 176.104 176.632 -0.528 RESID 73 (D): CA 57.113 57.113 56.969 0.144 RESID 73 (D): CB 40.032 40.032 40.672 -0.640 RESID 73 (D): H 8.770 8.770 8.647 0.123 RESID 74 (N): N 109.526 109.526 113.971 -4.445 RESID 74 (N): HA 4.245 4.245 4.091 0.154 RESID 74 (N): C 176.050 176.050 174.406 1.644 RESID 74 (N): CA 52.073 52.073 52.523 -0.450 RESID 74 (N): CB 37.343 37.343 38.233 -0.890 RESID 74 (N): H 7.738 7.738 8.075 -0.337 RESID 75 (H): N 119.821 119.821 119.916 -0.095 RESID 75 (H): HA 4.908 4.908 4.660 0.248 RESID 75 (H): C 175.680 175.680 174.178 1.502 RESID 75 (H): CA 56.606 56.606 55.620 0.987 RESID 75 (H): CB 33.549 33.549 31.386 2.163 RESID 75 (H): H 7.149 7.149 7.622 -0.473 RESID 76 (T): N 108.304 108.304 114.648 -6.344 RESID 76 (T): HA 5.197 5.197 5.302 -0.105 RESID 76 (T): CA 57.594 57.594 57.674 -0.080 RESID 76 (T): CB 70.033 70.033 71.123 -1.090 RESID 76 (T): H 7.303 7.303 8.308 -1.005 RESID 77 (P): HA 4.241 4.241 4.122 0.119 RESID 77 (P): C 178.445 178.445 177.915 0.530 RESID 77 (P): CA 65.724 65.724 65.182 0.542 RESID 77 (P): CB 32.479 32.479 31.871 0.608 RESID 78 (K): N 115.329 115.329 116.268 -0.939 RESID 78 (K): HA 3.956 3.956 4.082 -0.126 RESID 78 (K): C 179.328 179.328 178.807 0.521 RESID 78 (K): CA 59.012 59.012 59.084 -0.072 RESID 78 (K): CB 32.845 32.845 31.660 1.185 RESID 78 (K): H 8.073 8.073 7.573 0.500 RESID 79 (E): N 120.840 120.840 119.464 1.376 RESID 79 (E): HA 3.957 3.957 4.129 -0.172 RESID 79 (E): C 178.566 178.566 178.358 0.208 RESID 79 (E): CA 58.790 58.790 58.442 0.348 RESID 79 (E): CB 30.290 30.290 29.471 0.819 RESID 79 (E): H 7.978 7.978 7.520 0.458 RESID 80 (L): N 115.072 115.072 117.579 -2.507 RESID 80 (L): HA 4.222 4.222 4.384 -0.162 RESID 80 (L): C 176.602 176.602 177.417 -0.815 RESID 80 (L): CA 54.613 54.613 54.889 -0.276 RESID 80 (L): CB 42.453 42.453 41.888 0.565 RESID 80 (L): H 7.486 7.486 7.881 -0.395 RESID 81 (G): N 108.019 108.019 107.123 0.896 RESID 81 (G): C 175.390 175.390 174.304 1.086 RESID 81 (G): CA 46.622 46.622 45.332 1.290 RESID 81 (G): H 7.644 7.644 7.414 0.230 RESID 82 (M): N 117.606 117.606 118.314 -0.708 RESID 82 (M): HA 4.185 4.185 4.808 -0.623 RESID 82 (M): C 174.482 174.482 175.222 -0.740 RESID 82 (M): CA 57.019 57.019 55.157 1.862 RESID 82 (M): CB 34.089 34.089 35.329 -1.240 RESID 82 (M): H 7.628 7.628 8.149 -0.521 RESID 83 (E): N 120.980 120.980 117.972 3.008 RESID 83 (E): HA 4.457 4.457 4.785 -0.328 RESID 83 (E): C 174.297 174.297 175.479 -1.182 RESID 83 (E): CA 53.875 53.875 54.253 -0.378 RESID 83 (E): CB 33.937 33.937 32.372 1.565 RESID 83 (E): H 9.314 9.314 8.166 1.148 RESID 84 (E): N 119.063 119.063 120.449 -1.386 RESID 84 (E): HA 4.199 4.199 4.056 0.143 RESID 84 (E): C 177.527 177.527 176.426 1.101 RESID 84 (E): CA 58.549 58.549 57.157 1.392 RESID 84 (E): CB 29.993 29.993 29.467 0.526 RESID 84 (E): H 8.341 8.341 8.603 -0.262 RESID 85 (E): N 118.840 118.840 118.960 -0.120 RESID 85 (E): HA 3.645 3.645 3.932 -0.287 RESID 85 (E): C 175.047 175.047 175.834 -0.787 RESID 85 (E): CA 58.846 58.846 58.340 0.506 RESID 85 (E): CB 26.691 26.691 29.259 -2.568 RESID 85 (E): H 9.357 9.357 8.934 0.423 RESID 86 (D): N 120.217 120.217 118.349 1.868 RESID 86 (D): HA 4.880 4.880 4.511 0.369 RESID 86 (D): C 174.417 174.417 174.452 -0.035 RESID 86 (D): CA 55.822 55.822 55.414 0.408 RESID 86 (D): CB 41.926 41.926 42.334 -0.408 RESID 86 (D): H 8.155 8.155 7.761 0.394 RESID 87 (V): N 116.641 116.641 120.576 -3.935 RESID 87 (V): HA 4.924 4.924 5.135 -0.211 RESID 87 (V): C 176.064 176.064 174.621 1.443 RESID 87 (V): CA 61.311 61.311 60.154 1.157 RESID 87 (V): CB 35.067 35.067 34.982 0.085 RESID 87 (V): H 8.191 8.191 8.301 -0.110 RESID 88 (I): N 127.353 127.353 125.747 1.606 RESID 88 (I): HA 4.845 4.845 4.617 0.228 RESID 88 (I): C 174.967 174.967 173.902 1.065 RESID 88 (I): CA 59.381 59.381 60.041 -0.660 RESID 88 (I): CB 40.984 40.984 40.893 0.091 RESID 88 (I): H 9.165 9.165 9.050 0.115 RESID 89 (E): N 125.851 125.851 124.007 1.844 RESID 89 (E): HA 4.820 4.820 4.687 0.133 RESID 89 (E): C 175.262 175.262 174.917 0.345 RESID 89 (E): CA 55.158 55.158 54.945 0.213 RESID 89 (E): CB 33.359 33.359 32.166 1.194 RESID 89 (E): H 8.858 8.858 8.698 0.160 RESID 90 (V): N 119.735 119.735 126.001 -6.266 RESID 90 (V): HA 4.817 4.817 5.392 -0.575 RESID 90 (V): C 174.870 174.870 174.735 0.135 RESID 90 (V): CA 59.412 59.412 60.845 -1.433 RESID 90 (V): CB 34.031 34.031 34.428 -0.397 RESID 90 (V): H 7.770 7.770 8.225 -0.455 RESID 91 (Y): N 124.243 124.243 126.015 -1.772 RESID 91 (Y): HA 4.621 4.621 4.818 -0.197 RESID 91 (Y): C 174.588 174.588 174.609 -0.021 RESID 91 (Y): CA 56.018 56.018 56.202 -0.184 RESID 91 (Y): CB 42.641 42.641 41.989 0.652 RESID 91 (Y): H 8.540 8.540 9.193 -0.653 RESID 92 (Q): N 120.784 120.784 119.288 1.496 RESID 92 (Q): HA 4.529 4.529 4.790 -0.261 RESID 92 (Q): C 176.679 176.679 175.469 1.210 RESID 92 (Q): CA 56.135 56.135 55.354 0.781 RESID 92 (Q): CB 29.342 29.342 30.811 -1.470 RESID 92 (Q): H 8.726 8.726 8.816 -0.090 RESID 93 (E): N 125.131 125.131 122.637 2.494 RESID 93 (E): HA 4.364 4.364 4.589 -0.225 RESID 93 (E): C 176.244 176.244 176.652 -0.408 RESID 93 (E): CA 56.111 56.111 55.603 0.508 RESID 93 (E): CB 30.517 30.517 30.656 -0.139 RESID 93 (E): H 8.419 8.419 8.998 -0.579 RESID 94 (Q): N 122.912 122.912 120.362 2.550 RESID 94 (Q): HA 4.439 4.439 4.251 0.188 RESID 94 (Q): C 176.135 176.135 176.385 -0.250 RESID 94 (Q): CA 55.585 55.585 56.923 -1.338 RESID 94 (Q): CB 29.513 29.513 29.283 0.230 RESID 94 (Q): H 8.780 8.780 8.101 0.679 RESID 95 (T): N 116.094 116.094 110.010 6.084 RESID 95 (T): HA 4.294 4.294 4.575 -0.281 RESID 95 (T): C 175.136 175.136 173.098 2.038 RESID 95 (T): CA 61.971 61.971 61.614 0.357 RESID 95 (T): CB 69.829 69.829 70.173 -0.344 RESID 95 (T): H 8.392 8.392 8.661 -0.269 RESID 96 (G): N 111.858 111.858 108.700 3.158 RESID 96 (G): C 173.704 173.704 173.116 0.588 RESID 96 (G): CA 45.424 45.424 45.462 -0.037 RESID 96 (G): H 8.508 8.508 8.736 -0.228 N HA C CA CB H RESID 3 (D): 1.633 -0.041 1.298 0.739 1.584 -0.162 RESID 4 (Q): 2.348 -0.176 2.421 0.649 -1.355 0.846 RESID 5 (E): 2.361 -0.370 1.661 0.744 -1.261 -0.137 RESID 6 (A): 0.385 -0.544 1.184 0.297 -0.702 -0.302 RESID 7 (K): -0.173 -0.098 ----- -0.797 0.160 -0.051 RESID 8 (P): ----- -0.146 0.974 0.339 0.145 ----- RESID 9 (S): 3.105 0.118 -1.158 -0.779 1.018 0.057 RESID 10 (T): 0.647 0.084 1.059 -1.091 0.503 -0.204 RESID 11 (E): 1.733 -0.245 0.156 1.385 -0.131 0.403 RESID 12 (D): 2.233 -0.263 0.829 0.405 -0.122 -0.077 RESID 13 (L): 0.467 -0.533 1.867 1.121 -1.778 0.165 RESID 14 (G): 1.122 ----- 0.999 1.039 ----- 0.012 RESID 15 (D): -0.842 -0.240 1.183 0.320 -0.573 -0.130 RESID 16 (K): -2.650 -0.371 -0.014 1.463 -4.509 -0.173 RESID 17 (K): -1.509 -0.017 0.224 -0.233 -0.306 -0.205 RESID 18 (E): 2.807 0.215 0.860 2.186 -0.537 0.270 RESID 19 (G): 1.519 ----- -0.456 -0.669 ----- 0.520 RESID 20 (E): -0.931 -0.324 0.032 0.809 0.422 -0.413 RESID 21 (Y): 4.526 -0.228 1.754 2.215 1.284 1.311 RESID 22 (I): 0.189 0.095 -1.066 0.806 1.189 0.255 RESID 23 (K): 4.935 0.270 0.051 0.247 -0.744 0.386 RESID 24 (L): 2.035 -0.250 1.344 -0.934 -0.327 -0.188 RESID 25 (K): 0.578 0.012 0.128 1.271 -1.696 0.083 RESID 26 (V): 0.174 0.246 1.612 1.159 -3.091 0.523 RESID 27 (I): 1.372 0.502 0.661 1.399 2.494 0.525 RESID 28 (G): 0.637 ----- 0.044 -0.128 ----- 0.239 RESID 29 (Q): 1.924 0.061 -1.104 -0.143 0.104 -0.062 RESID 30 (D): 1.508 -0.135 0.691 -0.114 -0.747 0.033 RESID 31 (S): -1.672 -0.102 0.301 1.398 0.085 0.202 RESID 32 (S): 0.967 0.007 -0.989 -0.083 0.464 0.080 RESID 33 (E): -7.499 -0.032 -0.541 -0.305 2.313 0.053 RESID 34 (I): -0.496 -0.108 -0.435 0.821 1.094 0.221 RESID 35 (H): 1.110 0.807 0.332 0.758 0.041 0.043 RESID 36 (F): -0.945 -0.101 0.658 0.839 2.955 1.046 RESID 37 (K): 1.787 -0.905 0.860 -0.106 -0.767 0.298 RESID 38 (V): 1.280 0.342 0.038 -0.458 0.016 0.417 RESID 39 (K): 1.633 -0.663 1.234 0.534 -3.339 0.258 RESID 40 (M): -1.063 -0.240 -1.011 -1.629 -1.848 -0.676 RESID 41 (T): -8.944 0.071 0.105 -0.765 0.360 -1.048 RESID 42 (T): 3.987 -0.111 0.898 2.017 -0.688 -0.046 RESID 43 (H): 5.622 -0.190 1.810 1.339 -0.855 0.282 RESID 44 (L): 0.376 -0.065 -1.123 2.433 0.260 0.294 RESID 45 (K): 2.551 -0.321 -1.556 1.147 1.905 0.845 RESID 46 (K): -4.214 0.113 0.716 -0.157 0.197 -0.056 RESID 47 (L): 1.323 -0.119 -0.621 0.605 0.316 -0.399 RESID 48 (K): -0.859 -1.009 -0.289 -0.782 0.388 -0.858 RESID 49 (E): 0.229 0.028 0.738 0.495 1.614 0.213 RESID 50 (S): -1.436 0.056 0.622 0.106 0.174 0.246 RESID 51 (Y): 2.108 -0.396 0.340 3.698 1.210 0.756 RESID 52 (C): -2.250 0.178 0.583 0.460 -0.959 1.317 RESID 53 (Q): 0.556 0.115 0.887 0.690 0.248 0.446 RESID 54 (R): 0.515 -0.117 -0.224 0.218 -0.232 0.326 RESID 55 (Q): -2.302 -0.112 -0.584 -1.734 -0.159 0.132 RESID 56 (G): 2.115 ----- 0.885 1.403 ----- 0.229 RESID 57 (V): -3.488 0.263 ----- -0.562 -1.169 0.127 RESID 58 (P): ----- 0.055 1.720 -0.197 -0.162 ----- RESID 59 (M): 4.606 0.516 0.440 0.030 0.582 0.426 RESID 60 (N): -1.812 0.026 -0.186 -0.296 -0.177 0.180 RESID 61 (S): -1.071 -0.023 0.010 -0.488 0.769 0.077 RESID 62 (L): 4.707 0.109 -0.247 0.563 1.316 0.156 RESID 63 (R): 0.561 0.289 -2.093 -0.221 0.378 0.087 RESID 64 (F): -0.088 -0.605 -0.181 1.521 1.056 0.866 RESID 65 (L): 4.629 -0.356 1.553 0.137 0.239 0.524 RESID 66 (F): -1.069 0.194 0.179 -1.437 -1.042 -0.068 RESID 67 (E): 4.496 -0.053 0.663 0.007 -0.470 0.699 RESID 68 (G): -1.758 ----- 0.450 0.569 ----- 0.588 RESID 69 (Q): 1.899 -0.116 0.395 -0.291 -1.150 -0.075 RESID 70 (R): 0.160 -0.224 1.556 1.468 -0.211 0.032 RESID 71 (I): 3.700 -0.079 1.153 2.394 2.618 0.662 RESID 72 (A): 9.450 0.007 -0.451 0.370 -1.928 3.065 RESID 73 (D): 0.993 -0.425 -0.528 0.144 -0.640 0.123 RESID 74 (N): -4.445 0.154 1.644 -0.450 -0.890 -0.337 RESID 75 (H): -0.095 0.248 1.502 0.987 2.163 -0.473 RESID 76 (T): -6.344 -0.105 ----- -0.080 -1.090 -1.005 RESID 77 (P): ----- 0.119 0.530 0.542 0.608 ----- RESID 78 (K): -0.939 -0.126 0.521 -0.072 1.185 0.500 RESID 79 (E): 1.376 -0.172 0.208 0.348 0.819 0.458 RESID 80 (L): -2.507 -0.162 -0.815 -0.276 0.565 -0.395 RESID 81 (G): 0.896 ----- 1.086 1.290 ----- 0.230 RESID 82 (M): -0.708 -0.623 -0.740 1.862 -1.240 -0.521 RESID 83 (E): 3.008 -0.328 -1.182 -0.378 1.565 1.148 RESID 84 (E): -1.386 0.143 1.101 1.392 0.526 -0.262 RESID 85 (E): -0.120 -0.287 -0.787 0.506 -2.568 0.423 RESID 86 (D): 1.868 0.369 -0.035 0.408 -0.408 0.394 RESID 87 (V): -3.935 -0.211 1.443 1.157 0.085 -0.110 RESID 88 (I): 1.606 0.228 1.065 -0.660 0.091 0.115 RESID 89 (E): 1.844 0.133 0.345 0.213 1.194 0.160 RESID 90 (V): -6.266 -0.575 0.135 -1.433 -0.397 -0.455 RESID 91 (Y): -1.772 -0.197 -0.021 -0.184 0.652 -0.653 RESID 92 (Q): 1.496 -0.261 1.210 0.781 -1.470 -0.090 RESID 93 (E): 2.494 -0.225 -0.408 0.508 -0.139 -0.579 RESID 94 (Q): 2.550 0.188 -0.250 -1.338 0.230 0.679 RESID 95 (T): 6.084 -0.281 2.038 0.357 -0.344 -0.269 RESID 96 (G): 3.158 ----- 0.588 -0.037 ----- -0.228 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 92 Average Difference: -0.549 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 102 Average Difference: 0.071 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 92 Average Difference: -0.370 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 95 Average Difference: -0.365 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 88 Average Difference: 0.031 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 92 Average Difference: -0.155 +/- 0.548 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 117.405 -1.038 RESID 2 (S): HA 4.458 4.458 4.289 0.169 RESID 2 (S): C 174.579 174.579 175.193 -0.614 RESID 2 (S): CA 58.539 58.539 60.251 -1.712 RESID 2 (S): CB 63.940 63.940 63.528 0.412 RESID 2 (S): H 8.127 8.127 8.037 0.090 RESID 3 (D): N 122.355 122.355 118.074 4.281 RESID 3 (D): HA 4.566 4.566 4.723 -0.157 RESID 3 (D): C 176.445 176.445 175.422 1.023 RESID 3 (D): CA 54.819 54.819 54.357 0.462 RESID 3 (D): CB 40.939 40.939 41.591 -0.652 RESID 3 (D): H 8.360 8.360 8.525 -0.165 RESID 4 (Q): N 119.955 119.955 119.133 0.822 RESID 4 (Q): HA 4.262 4.262 4.454 -0.192 RESID 4 (Q): C 176.138 176.138 176.218 -0.080 RESID 4 (Q): CA 55.933 55.933 54.812 1.121 RESID 4 (Q): CB 29.411 29.411 28.953 0.458 RESID 4 (Q): H 8.250 8.250 7.765 0.485 RESID 5 (E): N 121.392 121.392 118.933 2.459 RESID 5 (E): HA 4.203 4.203 4.135 0.068 RESID 5 (E): C 176.137 176.137 175.835 0.302 RESID 5 (E): CA 56.480 56.480 56.488 -0.008 RESID 5 (E): CB 30.261 30.261 29.958 0.303 RESID 5 (E): H 8.292 8.292 8.493 -0.201 RESID 6 (A): N 125.339 125.339 120.835 4.504 RESID 6 (A): HA 4.261 4.261 4.527 -0.266 RESID 6 (A): C 177.348 177.348 175.930 1.418 RESID 6 (A): CA 52.319 52.319 51.349 0.970 RESID 6 (A): CB 19.120 19.120 20.818 -1.698 RESID 6 (A): H 8.253 8.253 8.073 0.180 RESID 7 (K): N 122.299 122.299 122.282 0.017 RESID 7 (K): HA 4.573 4.573 4.734 -0.161 RESID 7 (K): CA 54.062 54.062 53.657 0.405 RESID 7 (K): CB 32.588 32.588 33.060 -0.472 RESID 7 (K): H 8.302 8.302 8.276 0.026 RESID 8 (P): HA 4.425 4.425 4.474 -0.049 RESID 8 (P): C 177.020 177.020 176.587 0.433 RESID 8 (P): CA 63.029 63.029 63.726 -0.697 RESID 8 (P): CB 32.158 32.158 32.295 -0.137 RESID 9 (S): N 116.888 116.888 112.631 4.257 RESID 9 (S): HA 4.479 4.479 4.639 -0.160 RESID 9 (S): C 174.261 174.261 172.833 1.428 RESID 9 (S): CA 58.299 58.299 57.299 1.000 RESID 9 (S): CB 63.848 63.848 64.277 -0.429 RESID 9 (S): H 8.596 8.596 7.586 1.010 RESID 10 (T): N 115.838 115.838 118.648 -2.810 RESID 10 (T): HA 4.334 4.334 4.127 0.207 RESID 10 (T): C 176.158 176.158 174.103 2.055 RESID 10 (T): CA 61.966 61.966 63.365 -1.399 RESID 10 (T): CB 69.581 69.581 68.890 0.691 RESID 10 (T): H 8.247 8.247 8.282 -0.035 RESID 11 (E): N 122.975 122.975 126.931 -3.956 RESID 11 (E): HA 4.237 4.237 4.197 0.040 RESID 11 (E): C 175.920 175.920 175.610 0.310 RESID 11 (E): CA 56.779 56.779 56.747 0.032 RESID 11 (E): CB 29.869 29.869 30.598 -0.729 RESID 11 (E): H 8.355 8.355 8.410 -0.055 RESID 12 (D): N 122.117 122.117 126.567 -4.450 RESID 12 (D): HA 4.562 4.562 4.471 0.091 RESID 12 (D): C 176.402 176.402 177.997 -1.595 RESID 12 (D): CA 54.224 54.224 56.504 -2.280 RESID 12 (D): CB 41.161 41.161 41.078 0.083 RESID 12 (D): H 8.411 8.411 8.720 -0.309 RESID 13 (L): N 123.695 123.695 117.775 5.920 RESID 13 (L): HA 4.306 4.306 4.406 -0.100 RESID 13 (L): C 178.231 178.231 178.004 0.227 RESID 13 (L): CA 55.384 55.384 56.350 -0.966 RESID 13 (L): CB 42.132 42.132 41.519 0.613 RESID 13 (L): H 8.391 8.391 8.033 0.358 RESID 14 (G): N 108.928 108.928 106.002 2.926 RESID 14 (G): C 174.014 174.014 173.452 0.562 RESID 14 (G): CA 45.600 45.600 44.387 1.213 RESID 14 (G): H 8.456 8.456 7.944 0.512 RESID 15 (D): N 120.427 120.427 120.170 0.257 RESID 15 (D): HA 4.544 4.544 4.580 -0.036 RESID 15 (D): C 176.810 176.810 176.201 0.609 RESID 15 (D): CA 54.389 54.389 54.754 -0.365 RESID 15 (D): CB 41.153 41.153 41.601 -0.448 RESID 15 (D): H 8.207 8.207 7.558 0.649 RESID 16 (K): N 121.257 121.257 123.120 -1.863 RESID 16 (K): HA 4.269 4.269 4.822 -0.553 RESID 16 (K): C 176.470 176.470 175.220 1.250 RESID 16 (K): CA 56.579 56.579 55.542 1.037 RESID 16 (K): CB 29.470 29.470 34.457 -4.987 RESID 16 (K): H 8.302 8.302 8.490 -0.188 RESID 17 (K): N 122.205 122.205 118.512 3.693 RESID 17 (K): HA 4.267 4.267 4.466 -0.199 RESID 17 (K): C 176.837 176.837 175.076 1.761 RESID 17 (K): CA 56.177 56.177 55.703 0.474 RESID 17 (K): CB 32.684 32.684 33.577 -0.893 RESID 17 (K): H 8.383 8.383 8.194 0.189 RESID 18 (E): N 121.859 121.859 119.466 2.393 RESID 18 (E): HA 4.252 4.252 4.734 -0.482 RESID 18 (E): C 176.964 176.964 175.253 1.711 RESID 18 (E): CA 57.094 57.094 55.386 1.708 RESID 18 (E): CB 30.261 30.261 31.457 -1.196 RESID 18 (E): H 8.497 8.497 9.001 -0.504 RESID 19 (G): N 109.716 109.716 107.836 1.880 RESID 19 (G): C 173.520 173.520 173.318 0.202 RESID 19 (G): CA 45.386 45.386 44.883 0.503 RESID 19 (G): H 8.447 8.447 8.452 -0.005 RESID 20 (E): N 119.640 119.640 119.086 0.554 RESID 20 (E): HA 4.255 4.255 3.988 0.267 RESID 20 (E): C 175.453 175.453 174.611 0.842 RESID 20 (E): CA 56.726 56.726 57.032 -0.306 RESID 20 (E): CB 30.806 30.806 28.827 1.979 RESID 20 (E): H 8.227 8.227 8.570 -0.343 RESID 21 (Y): N 119.301 119.301 113.988 5.313 RESID 21 (Y): HA 5.083 5.083 4.763 0.320 RESID 21 (Y): C 175.805 175.805 174.107 1.698 RESID 21 (Y): CA 57.427 57.427 56.313 1.113 RESID 21 (Y): CB 41.620 41.620 40.584 1.036 RESID 21 (Y): H 8.367 8.367 7.357 1.010 RESID 22 (I): N 116.642 116.642 116.841 -0.199 RESID 22 (I): HA 4.787 4.787 4.626 0.161 RESID 22 (I): C 173.467 173.467 174.421 -0.954 RESID 22 (I): CA 59.685 59.685 59.321 0.364 RESID 22 (I): CB 42.383 42.383 41.745 0.638 RESID 22 (I): H 9.151 9.151 9.177 -0.026 RESID 23 (K): N 124.306 124.306 119.519 4.787 RESID 23 (K): HA 5.289 5.289 5.062 0.227 RESID 23 (K): C 175.553 175.553 175.585 -0.032 RESID 23 (K): CA 55.629 55.629 55.333 0.296 RESID 23 (K): CB 33.744 33.744 34.634 -0.890 RESID 23 (K): H 8.623 8.623 8.235 0.388 RESID 24 (L): N 124.177 124.177 121.898 2.279 RESID 24 (L): HA 4.974 4.974 5.172 -0.198 RESID 24 (L): C 175.910 175.910 174.494 1.416 RESID 24 (L): CA 52.835 52.835 53.858 -1.023 RESID 24 (L): CB 46.661 46.661 47.132 -0.471 RESID 24 (L): H 8.940 8.940 8.950 -0.010 RESID 25 (K): N 120.635 120.635 120.119 0.516 RESID 25 (K): HA 4.714 4.714 4.727 -0.013 RESID 25 (K): C 174.125 174.125 174.027 0.098 RESID 25 (K): CA 55.122 55.122 53.749 1.373 RESID 25 (K): CB 34.919 34.919 36.591 -1.672 RESID 25 (K): H 8.621 8.621 8.414 0.207 RESID 26 (V): N 124.130 124.130 124.707 -0.577 RESID 26 (V): HA 5.043 5.043 4.710 0.333 RESID 26 (V): C 176.195 176.195 174.143 2.052 RESID 26 (V): CA 61.193 61.193 60.209 0.984 RESID 26 (V): CB 32.270 32.270 35.663 -3.393 RESID 26 (V): H 9.113 9.113 8.624 0.489 RESID 27 (I): N 128.245 128.245 126.170 2.075 RESID 27 (I): HA 5.012 5.012 4.542 0.470 RESID 27 (I): C 175.976 175.976 175.626 0.350 RESID 27 (I): CA 59.910 59.910 58.133 1.777 RESID 27 (I): CB 39.851 39.851 36.697 3.155 RESID 27 (I): H 9.063 9.063 8.317 0.746 RESID 28 (G): N 113.332 113.332 113.147 0.185 RESID 28 (G): C 175.505 175.505 175.617 -0.112 RESID 28 (G): CA 43.958 43.958 44.542 -0.584 RESID 28 (G): H 8.485 8.485 8.444 0.041 RESID 29 (Q): N 120.493 120.493 118.922 1.571 RESID 29 (Q): HA 4.113 4.113 4.007 0.106 RESID 29 (Q): C 176.003 176.003 176.572 -0.569 RESID 29 (Q): CA 57.808 57.808 57.836 -0.028 RESID 29 (Q): CB 28.735 28.735 28.289 0.446 RESID 29 (Q): H 8.768 8.768 8.824 -0.056 RESID 30 (D): N 118.342 118.342 118.214 0.128 RESID 30 (D): HA 4.537 4.537 4.722 -0.185 RESID 30 (D): C 176.461 176.461 175.549 0.912 RESID 30 (D): CA 53.271 53.271 53.191 0.080 RESID 30 (D): CB 39.867 39.867 41.205 -1.338 RESID 30 (D): H 8.335 8.335 7.710 0.625 RESID 31 (S): N 111.069 111.069 113.463 -2.394 RESID 31 (S): HA 4.044 4.044 4.207 -0.163 RESID 31 (S): C 173.554 173.554 173.487 0.067 RESID 31 (S): CA 60.529 60.529 59.407 1.122 RESID 31 (S): CB 62.268 62.268 61.598 0.670 RESID 31 (S): H 7.997 7.997 8.180 -0.183 RESID 32 (S): N 117.489 117.489 116.830 0.659 RESID 32 (S): HA 4.380 4.380 4.385 -0.005 RESID 32 (S): C 173.550 173.550 174.378 -0.828 RESID 32 (S): CA 58.590 58.590 58.924 -0.334 RESID 32 (S): CB 64.008 64.008 62.662 1.346 RESID 32 (S): H 8.081 8.081 8.157 -0.076 RESID 33 (E): N 121.738 121.738 127.628 -5.890 RESID 33 (E): HA 5.131 5.131 5.076 0.055 RESID 33 (E): C 175.317 175.317 175.992 -0.675 RESID 33 (E): CA 55.212 55.212 56.237 -1.025 RESID 33 (E): CB 32.596 32.596 29.986 2.610 RESID 33 (E): H 8.616 8.616 8.229 0.387 RESID 34 (I): N 124.389 124.389 125.606 -1.217 RESID 34 (I): HA 4.359 4.359 4.464 -0.105 RESID 34 (I): C 174.612 174.612 175.059 -0.447 RESID 34 (I): CA 60.266 60.266 59.584 0.682 RESID 34 (I): CB 40.906 40.906 39.375 1.531 RESID 34 (I): H 8.670 8.670 8.423 0.247 RESID 35 (H): N 125.683 125.683 125.810 -0.127 RESID 35 (H): HA 5.597 5.597 4.767 0.830 RESID 35 (H): C 174.902 174.902 174.720 0.182 RESID 35 (H): CA 54.765 54.765 54.237 0.528 RESID 35 (H): CB 32.411 32.411 31.833 0.578 RESID 35 (H): H 8.699 8.699 8.723 -0.024 RESID 36 (F): N 119.920 119.920 121.702 -1.782 RESID 36 (F): HA 4.949 4.949 5.076 -0.127 RESID 36 (F): C 174.000 174.000 173.702 0.298 RESID 36 (F): CA 57.003 57.003 55.787 1.216 RESID 36 (F): CB 44.431 44.431 41.403 3.028 RESID 36 (F): H 9.103 9.103 7.908 1.195 RESID 37 (K): N 123.747 123.747 122.311 1.436 RESID 37 (K): HA 4.294 4.294 5.208 -0.914 RESID 37 (K): C 176.145 176.145 175.292 0.853 RESID 37 (K): CA 55.448 55.448 55.497 -0.049 RESID 37 (K): CB 33.467 33.467 33.939 -0.472 RESID 37 (K): H 8.787 8.787 8.544 0.243 RESID 38 (V): N 119.736 119.736 118.902 0.834 RESID 38 (V): HA 4.957 4.957 4.588 0.369 RESID 38 (V): C 174.245 174.245 173.999 0.246 RESID 38 (V): CA 58.935 58.935 58.651 0.284 RESID 38 (V): CB 35.429 35.429 35.619 -0.190 RESID 38 (V): H 9.138 9.138 8.935 0.203 RESID 39 (K): N 122.359 122.359 120.412 1.947 RESID 39 (K): HA 3.837 3.837 4.495 -0.658 RESID 39 (K): C 179.383 179.383 177.744 1.639 RESID 39 (K): CA 56.814 56.814 56.095 0.719 RESID 39 (K): CB 30.576 30.576 34.176 -3.600 RESID 39 (K): H 8.611 8.611 8.438 0.173 RESID 40 (M): N 119.929 119.929 119.265 0.664 RESID 40 (M): HA 4.103 4.103 4.432 -0.329 RESID 40 (M): C 176.546 176.546 177.187 -0.641 RESID 40 (M): CA 57.320 57.320 58.337 -1.018 RESID 40 (M): CB 30.903 30.903 32.935 -2.033 RESID 40 (M): H 8.562 8.562 9.086 -0.524 RESID 41 (T): N 100.263 100.263 109.879 -9.616 RESID 41 (T): HA 4.349 4.349 4.358 -0.009 RESID 41 (T): C 174.506 174.506 174.064 0.442 RESID 41 (T): CA 60.147 60.147 61.524 -1.377 RESID 41 (T): CB 68.836 68.836 68.459 0.377 RESID 41 (T): H 6.974 6.974 7.972 -0.998 RESID 42 (T): N 120.616 120.616 115.431 5.185 RESID 42 (T): HA 4.187 4.187 4.351 -0.164 RESID 42 (T): C 174.052 174.052 172.836 1.216 RESID 42 (T): CA 63.153 63.153 60.212 2.941 RESID 42 (T): CB 69.645 69.645 70.033 -0.388 RESID 42 (T): H 7.192 7.192 7.454 -0.262 RESID 43 (H): N 126.236 126.236 119.842 6.394 RESID 43 (H): HA 4.411 4.411 4.612 -0.201 RESID 43 (H): C 178.431 178.431 176.544 1.887 RESID 43 (H): CA 57.366 57.366 55.962 1.404 RESID 43 (H): CB 30.155 30.155 31.066 -0.910 RESID 43 (H): H 8.807 8.807 8.524 0.283 RESID 44 (L): N 124.757 124.757 124.585 0.172 RESID 44 (L): HA 3.983 3.983 4.159 -0.176 RESID 44 (L): C 177.051 177.051 177.965 -0.914 RESID 44 (L): CA 58.790 58.790 55.690 3.100 RESID 44 (L): CB 41.240 41.240 41.181 0.059 RESID 44 (L): H 9.349 9.349 8.951 0.398 RESID 45 (K): N 121.424 121.424 118.991 2.433 RESID 45 (K): HA 3.584 3.584 3.865 -0.281 RESID 45 (K): C 176.867 176.867 178.152 -1.285 RESID 45 (K): CA 60.662 60.662 59.118 1.544 RESID 45 (K): CB 33.389 33.389 31.153 2.236 RESID 45 (K): H 8.543 8.543 7.698 0.845 RESID 46 (K): N 114.033 114.033 118.480 -4.447 RESID 46 (K): HA 4.087 4.087 4.005 0.082 RESID 46 (K): C 178.977 178.977 178.393 0.584 RESID 46 (K): CA 58.615 58.615 58.901 -0.286 RESID 46 (K): CB 31.643 31.643 31.821 -0.178 RESID 46 (K): H 7.517 7.517 7.488 0.029 RESID 47 (L): N 121.871 121.871 121.612 0.259 RESID 47 (L): HA 3.660 3.660 3.807 -0.147 RESID 47 (L): C 177.575 177.575 178.101 -0.526 RESID 47 (L): CA 58.514 58.514 57.514 1.000 RESID 47 (L): CB 41.890 41.890 41.703 0.187 RESID 47 (L): H 6.739 6.739 7.277 -0.538 RESID 48 (K): N 118.246 118.246 119.120 -0.874 RESID 48 (K): HA 3.081 3.081 4.093 -1.012 RESID 48 (K): C 178.700 178.700 179.051 -0.351 RESID 48 (K): CA 59.712 59.712 60.300 -0.587 RESID 48 (K): CB 32.411 32.411 31.957 0.454 RESID 48 (K): H 7.556 7.556 8.221 -0.665 RESID 49 (E): N 118.092 118.092 117.668 0.424 RESID 49 (E): HA 3.973 3.973 3.939 0.034 RESID 49 (E): C 179.453 179.453 178.509 0.944 RESID 49 (E): CA 59.627 59.627 58.932 0.695 RESID 49 (E): CB 30.120 30.120 28.850 1.270 RESID 49 (E): H 8.500 8.500 8.038 0.462 RESID 50 (S): N 115.646 115.646 116.809 -1.163 RESID 50 (S): HA 4.260 4.260 4.175 0.085 RESID 50 (S): C 177.171 177.171 176.772 0.399 RESID 50 (S): CA 61.947 61.947 61.510 0.438 RESID 50 (S): CB 63.258 63.258 63.303 -0.045 RESID 50 (S): H 7.966 7.966 7.674 0.292 RESID 51 (Y): N 122.610 122.610 119.978 2.632 RESID 51 (Y): HA 4.026 4.026 4.495 -0.469 RESID 51 (Y): C 177.374 177.374 177.516 -0.142 RESID 51 (Y): CA 63.608 63.608 60.207 3.401 RESID 51 (Y): CB 38.618 38.618 37.652 0.966 RESID 51 (Y): H 8.833 8.833 8.162 0.671 RESID 52 (C): N 117.395 117.395 119.670 -2.275 RESID 52 (C): HA 3.915 3.915 3.739 0.176 RESID 52 (C): C 177.182 177.182 176.536 0.646 RESID 52 (C): CA 65.108 65.108 64.514 0.594 RESID 52 (C): CB 26.151 26.151 27.113 -0.962 RESID 52 (C): H 8.676 8.676 7.525 1.151 RESID 53 (Q): N 119.196 119.196 118.862 0.334 RESID 53 (Q): HA 4.109 4.109 3.997 0.112 RESID 53 (Q): C 179.105 179.105 178.175 0.930 RESID 53 (Q): CA 58.973 58.973 58.277 0.696 RESID 53 (Q): CB 28.211 28.211 28.002 0.209 RESID 53 (Q): H 8.322 8.322 7.933 0.389 RESID 54 (R): N 120.139 120.139 119.610 0.529 RESID 54 (R): HA 4.018 4.018 4.084 -0.066 RESID 54 (R): C 178.300 178.300 178.900 -0.600 RESID 54 (R): CA 58.552 58.552 58.313 0.239 RESID 54 (R): CB 29.669 29.669 29.885 -0.216 RESID 54 (R): H 8.011 8.011 7.742 0.269 RESID 55 (Q): N 114.160 114.160 116.597 -2.437 RESID 55 (Q): HA 4.251 4.251 4.266 -0.015 RESID 55 (Q): C 176.410 176.410 176.945 -0.535 RESID 55 (Q): CA 55.119 55.119 57.134 -2.015 RESID 55 (Q): CB 29.424 29.424 29.308 0.116 RESID 55 (Q): H 7.806 7.806 7.807 -0.001 RESID 56 (G): N 109.749 109.749 107.313 2.436 RESID 56 (G): C 174.908 174.908 174.097 0.811 RESID 56 (G): CA 46.658 46.658 45.336 1.322 RESID 56 (G): H 7.932 7.932 7.745 0.187 RESID 57 (V): N 111.990 111.990 116.027 -4.037 RESID 57 (V): HA 4.941 4.941 4.742 0.199 RESID 57 (V): CA 57.534 57.534 57.696 -0.162 RESID 57 (V): CB 32.697 32.697 33.629 -0.932 RESID 57 (V): H 7.651 7.651 7.593 0.058 RESID 58 (P): HA 4.528 4.528 4.651 -0.123 RESID 58 (P): C 179.169 179.169 177.535 1.634 RESID 58 (P): CA 62.211 62.211 62.205 0.006 RESID 58 (P): CB 32.543 32.543 32.653 -0.110 RESID 59 (M): N 124.522 124.522 119.346 5.176 RESID 59 (M): HA 4.703 4.703 4.184 0.519 RESID 59 (M): C 177.459 177.459 175.850 1.609 RESID 59 (M): CA 58.247 58.247 57.876 0.371 RESID 59 (M): CB 32.795 32.795 32.398 0.397 RESID 59 (M): H 9.002 9.002 8.548 0.454 RESID 60 (N): N 113.185 113.185 113.194 -0.009 RESID 60 (N): HA 4.673 4.673 4.622 0.051 RESID 60 (N): C 175.674 175.674 176.166 -0.492 RESID 60 (N): CA 53.935 53.935 53.969 -0.035 RESID 60 (N): CB 37.217 37.217 37.606 -0.389 RESID 60 (N): H 8.424 8.424 8.114 0.310 RESID 61 (S): N 113.092 113.092 114.630 -1.538 RESID 61 (S): HA 4.500 4.500 4.521 -0.021 RESID 61 (S): C 173.455 173.455 173.109 0.346 RESID 61 (S): CA 59.609 59.609 60.056 -0.447 RESID 61 (S): CB 64.812 64.812 64.164 0.648 RESID 61 (S): H 7.931 7.931 7.860 0.071 RESID 62 (L): N 120.961 120.961 115.786 5.175 RESID 62 (L): HA 5.109 5.109 5.014 0.095 RESID 62 (L): C 175.588 175.588 175.833 -0.245 RESID 62 (L): CA 53.575 53.575 52.916 0.659 RESID 62 (L): CB 46.262 46.262 45.112 1.150 RESID 62 (L): H 7.265 7.265 7.090 0.175 RESID 63 (R): N 120.142 120.142 119.665 0.477 RESID 63 (R): HA 4.668 4.668 4.387 0.281 RESID 63 (R): C 172.784 172.784 174.944 -2.160 RESID 63 (R): CA 54.488 54.488 54.657 -0.169 RESID 63 (R): CB 33.111 33.111 32.523 0.588 RESID 63 (R): H 8.993 8.993 8.877 0.116 RESID 64 (F): N 122.537 122.537 122.842 -0.305 RESID 64 (F): HA 4.959 4.959 5.476 -0.517 RESID 64 (F): C 174.150 174.150 174.358 -0.208 RESID 64 (F): CA 56.347 56.347 54.808 1.539 RESID 64 (F): CB 40.762 40.762 39.400 1.362 RESID 64 (F): H 8.923 8.923 8.119 0.804 RESID 65 (L): N 124.212 124.212 119.931 4.281 RESID 65 (L): HA 5.290 5.290 5.659 -0.369 RESID 65 (L): C 175.903 175.903 174.369 1.534 RESID 65 (L): CA 53.729 53.729 53.551 0.178 RESID 65 (L): CB 46.385 46.385 46.219 0.166 RESID 65 (L): H 9.738 9.738 9.221 0.517 RESID 66 (F): N 119.384 119.384 120.512 -1.128 RESID 66 (F): HA 5.202 5.202 5.004 0.198 RESID 66 (F): C 175.017 175.017 174.819 0.198 RESID 66 (F): CA 56.291 56.291 57.743 -1.452 RESID 66 (F): CB 41.700 41.700 42.712 -1.012 RESID 66 (F): H 8.968 8.968 9.130 -0.162 RESID 67 (E): N 129.196 129.196 124.712 4.484 RESID 67 (E): HA 3.540 3.540 3.593 -0.053 RESID 67 (E): C 176.778 176.778 176.099 0.679 RESID 67 (E): CA 56.769 56.769 56.746 0.023 RESID 67 (E): CB 26.897 26.897 27.318 -0.421 RESID 67 (E): H 9.381 9.381 8.723 0.658 RESID 68 (G): N 103.263 103.263 105.057 -1.794 RESID 68 (G): C 173.651 173.651 173.190 0.461 RESID 68 (G): CA 45.476 45.476 44.871 0.605 RESID 68 (G): H 8.858 8.858 8.251 0.607 RESID 69 (Q): N 120.732 120.732 118.707 2.025 RESID 69 (Q): HA 4.589 4.589 4.715 -0.126 RESID 69 (Q): C 175.204 175.204 174.455 0.749 RESID 69 (Q): CA 53.776 53.776 54.196 -0.420 RESID 69 (Q): CB 30.660 30.660 31.919 -1.259 RESID 69 (Q): H 7.996 7.996 8.092 -0.096 RESID 70 (R): N 125.102 125.102 124.220 0.882 RESID 70 (R): HA 4.395 4.395 4.696 -0.301 RESID 70 (R): C 177.004 177.004 176.123 0.881 RESID 70 (R): CA 57.305 57.305 56.124 1.181 RESID 70 (R): CB 30.511 30.511 31.021 -0.510 RESID 70 (R): H 8.823 8.823 8.756 0.067 RESID 71 (I): N 126.949 126.949 122.712 4.237 RESID 71 (I): HA 4.477 4.477 4.468 0.009 RESID 71 (I): C 176.145 176.145 175.065 1.080 RESID 71 (I): CA 61.337 61.337 59.061 2.276 RESID 71 (I): CB 39.067 39.067 36.738 2.329 RESID 71 (I): H 9.020 9.020 8.767 0.253 RESID 72 (A): N 139.307 139.307 129.557 9.750 RESID 72 (A): HA 4.334 4.334 4.321 0.013 RESID 72 (A): C 177.973 177.973 178.230 -0.257 RESID 72 (A): CA 50.785 50.785 50.231 0.554 RESID 72 (A): CB 18.407 18.407 20.432 -2.025 RESID 72 (A): H 10.910 10.910 7.960 2.950 RESID 73 (D): N 120.493 120.493 119.478 1.015 RESID 73 (D): HA 3.823 3.823 4.236 -0.413 RESID 73 (D): C 176.104 176.104 176.578 -0.474 RESID 73 (D): CA 57.113 57.113 56.987 0.126 RESID 73 (D): CB 40.032 40.032 40.734 -0.702 RESID 73 (D): H 8.770 8.770 8.615 0.155 RESID 74 (N): N 109.526 109.526 114.585 -5.059 RESID 74 (N): HA 4.245 4.245 4.134 0.111 RESID 74 (N): C 176.050 176.050 174.836 1.214 RESID 74 (N): CA 52.073 52.073 52.694 -0.621 RESID 74 (N): CB 37.343 37.343 38.479 -1.136 RESID 74 (N): H 7.738 7.738 8.113 -0.375 RESID 75 (H): N 119.821 119.821 119.594 0.227 RESID 75 (H): HA 4.908 4.908 4.621 0.287 RESID 75 (H): C 175.680 175.680 174.178 1.502 RESID 75 (H): CA 56.606 56.606 56.272 0.334 RESID 75 (H): CB 33.549 33.549 31.272 2.277 RESID 75 (H): H 7.149 7.149 7.457 -0.308 RESID 76 (T): N 108.304 108.304 113.767 -5.463 RESID 76 (T): HA 5.197 5.197 5.105 0.092 RESID 76 (T): CA 57.594 57.594 58.250 -0.656 RESID 76 (T): CB 70.033 70.033 70.860 -0.827 RESID 76 (T): H 7.303 7.303 8.290 -0.987 RESID 77 (P): HA 4.241 4.241 4.157 0.084 RESID 77 (P): C 178.445 178.445 177.848 0.597 RESID 77 (P): CA 65.724 65.724 65.185 0.539 RESID 77 (P): CB 32.479 32.479 31.920 0.559 RESID 78 (K): N 115.329 115.329 116.043 -0.714 RESID 78 (K): HA 3.956 3.956 4.079 -0.123 RESID 78 (K): C 179.328 179.328 178.826 0.502 RESID 78 (K): CA 59.012 59.012 59.043 -0.031 RESID 78 (K): CB 32.845 32.845 31.625 1.220 RESID 78 (K): H 8.073 8.073 7.581 0.492 RESID 79 (E): N 120.840 120.840 119.720 1.120 RESID 79 (E): HA 3.957 3.957 4.125 -0.168 RESID 79 (E): C 178.566 178.566 178.437 0.129 RESID 79 (E): CA 58.790 58.790 58.471 0.319 RESID 79 (E): CB 30.290 30.290 29.471 0.819 RESID 79 (E): H 7.978 7.978 7.493 0.485 RESID 80 (L): N 115.072 115.072 117.773 -2.701 RESID 80 (L): HA 4.222 4.222 4.323 -0.101 RESID 80 (L): C 176.602 176.602 177.411 -0.809 RESID 80 (L): CA 54.613 54.613 55.236 -0.623 RESID 80 (L): CB 42.453 42.453 42.128 0.325 RESID 80 (L): H 7.486 7.486 8.094 -0.608 RESID 81 (G): N 108.019 108.019 106.588 1.431 RESID 81 (G): C 175.390 175.390 174.083 1.307 RESID 81 (G): CA 46.622 46.622 45.120 1.502 RESID 81 (G): H 7.644 7.644 7.371 0.273 RESID 82 (M): N 117.606 117.606 118.428 -0.822 RESID 82 (M): HA 4.185 4.185 5.217 -1.032 RESID 82 (M): C 174.482 174.482 175.180 -0.698 RESID 82 (M): CA 57.019 57.019 54.817 2.202 RESID 82 (M): CB 34.089 34.089 35.822 -1.733 RESID 82 (M): H 7.628 7.628 8.096 -0.468 RESID 83 (E): N 120.980 120.980 117.808 3.172 RESID 83 (E): HA 4.457 4.457 4.764 -0.307 RESID 83 (E): C 174.297 174.297 175.283 -0.986 RESID 83 (E): CA 53.875 53.875 54.299 -0.424 RESID 83 (E): CB 33.937 33.937 32.384 1.553 RESID 83 (E): H 9.314 9.314 8.136 1.178 RESID 84 (E): N 119.063 119.063 120.663 -1.600 RESID 84 (E): HA 4.199 4.199 4.160 0.039 RESID 84 (E): C 177.527 177.527 176.690 0.837 RESID 84 (E): CA 58.549 58.549 56.730 1.819 RESID 84 (E): CB 29.993 29.993 29.479 0.514 RESID 84 (E): H 8.341 8.341 8.457 -0.116 RESID 85 (E): N 118.840 118.840 119.640 -0.800 RESID 85 (E): HA 3.645 3.645 3.792 -0.147 RESID 85 (E): C 175.047 175.047 174.983 0.064 RESID 85 (E): CA 58.846 58.846 58.085 0.761 RESID 85 (E): CB 26.691 26.691 29.109 -2.418 RESID 85 (E): H 9.357 9.357 9.116 0.241 RESID 86 (D): N 120.217 120.217 119.093 1.124 RESID 86 (D): HA 4.880 4.880 4.632 0.248 RESID 86 (D): C 174.417 174.417 175.332 -0.915 RESID 86 (D): CA 55.822 55.822 55.473 0.349 RESID 86 (D): CB 41.926 41.926 42.314 -0.388 RESID 86 (D): H 8.155 8.155 7.566 0.589 RESID 87 (V): N 116.641 116.641 120.688 -4.047 RESID 87 (V): HA 4.924 4.924 5.037 -0.113 RESID 87 (V): C 176.064 176.064 174.491 1.573 RESID 87 (V): CA 61.311 61.311 59.998 1.313 RESID 87 (V): CB 35.067 35.067 34.654 0.413 RESID 87 (V): H 8.191 8.191 8.177 0.014 RESID 88 (I): N 127.353 127.353 126.429 0.924 RESID 88 (I): HA 4.845 4.845 4.692 0.153 RESID 88 (I): C 174.967 174.967 173.837 1.130 RESID 88 (I): CA 59.381 59.381 59.836 -0.455 RESID 88 (I): CB 40.984 40.984 40.816 0.168 RESID 88 (I): H 9.165 9.165 8.971 0.194 RESID 89 (E): N 125.851 125.851 123.633 2.218 RESID 89 (E): HA 4.820 4.820 4.706 0.114 RESID 89 (E): C 175.262 175.262 174.853 0.409 RESID 89 (E): CA 55.158 55.158 54.605 0.553 RESID 89 (E): CB 33.359 33.359 32.339 1.020 RESID 89 (E): H 8.858 8.858 8.657 0.201 RESID 90 (V): N 119.735 119.735 125.429 -5.694 RESID 90 (V): HA 4.817 4.817 5.346 -0.529 RESID 90 (V): C 174.870 174.870 174.413 0.457 RESID 90 (V): CA 59.412 59.412 60.533 -1.121 RESID 90 (V): CB 34.031 34.031 34.774 -0.743 RESID 90 (V): H 7.770 7.770 8.080 -0.310 RESID 91 (Y): N 124.243 124.243 124.117 0.126 RESID 91 (Y): HA 4.621 4.621 4.770 -0.149 RESID 91 (Y): C 174.588 174.588 174.418 0.170 RESID 91 (Y): CA 56.018 56.018 56.969 -0.951 RESID 91 (Y): CB 42.641 42.641 41.990 0.651 RESID 91 (Y): H 8.540 8.540 9.224 -0.684 RESID 92 (Q): N 120.784 120.784 119.380 1.404 RESID 92 (Q): HA 4.529 4.529 4.774 -0.245 RESID 92 (Q): C 176.679 176.679 176.026 0.653 RESID 92 (Q): CA 56.135 56.135 55.423 0.712 RESID 92 (Q): CB 29.342 29.342 30.702 -1.360 RESID 92 (Q): H 8.726 8.726 8.828 -0.102 RESID 93 (E): N 125.131 125.131 122.907 2.224 RESID 93 (E): HA 4.364 4.364 4.593 -0.229 RESID 93 (E): C 176.244 176.244 176.546 -0.302 RESID 93 (E): CA 56.111 56.111 55.787 0.324 RESID 93 (E): CB 30.517 30.517 30.538 -0.021 RESID 93 (E): H 8.419 8.419 9.105 -0.686 RESID 94 (Q): N 122.912 122.912 120.059 2.853 RESID 94 (Q): HA 4.439 4.439 4.224 0.215 RESID 94 (Q): C 176.135 176.135 176.542 -0.407 RESID 94 (Q): CA 55.585 55.585 56.659 -1.074 RESID 94 (Q): CB 29.513 29.513 29.244 0.269 RESID 94 (Q): H 8.780 8.780 8.105 0.675 RESID 95 (T): N 116.094 116.094 111.879 4.215 RESID 95 (T): HA 4.294 4.294 4.484 -0.190 RESID 95 (T): C 175.136 175.136 173.397 1.739 RESID 95 (T): CA 61.971 61.971 61.557 0.414 RESID 95 (T): CB 69.829 69.829 70.125 -0.296 RESID 95 (T): H 8.392 8.392 8.272 0.120 RESID 96 (G): N 111.858 111.858 110.630 1.228 RESID 96 (G): C 173.704 173.704 173.738 -0.034 RESID 96 (G): CA 45.424 45.424 45.327 0.097 RESID 96 (G): H 8.508 8.508 8.501 0.007 N HA C CA CB H RESID 3 (D): 4.281 -0.157 1.023 0.462 -0.652 -0.165 RESID 4 (Q): 0.822 -0.192 -0.080 1.121 0.458 0.485 RESID 5 (E): 2.459 0.068 0.302 -0.008 0.303 -0.201 RESID 6 (A): 4.504 -0.266 1.418 0.970 -1.698 0.180 RESID 7 (K): 0.017 -0.161 ----- 0.405 -0.472 0.026 RESID 8 (P): ----- -0.049 0.433 -0.697 -0.137 ----- RESID 9 (S): 4.257 -0.160 1.428 1.000 -0.429 1.010 RESID 10 (T): -2.810 0.207 2.055 -1.399 0.691 -0.035 RESID 11 (E): -3.956 0.040 0.310 0.032 -0.729 -0.055 RESID 12 (D): -4.450 0.091 -1.595 -2.280 0.083 -0.309 RESID 13 (L): 5.920 -0.100 0.227 -0.966 0.613 0.358 RESID 14 (G): 2.926 ----- 0.562 1.213 ----- 0.512 RESID 15 (D): 0.257 -0.036 0.609 -0.365 -0.448 0.649 RESID 16 (K): -1.863 -0.553 1.250 1.037 -4.987 -0.188 RESID 17 (K): 3.693 -0.199 1.761 0.474 -0.893 0.189 RESID 18 (E): 2.393 -0.482 1.711 1.708 -1.196 -0.504 RESID 19 (G): 1.880 ----- 0.202 0.503 ----- -0.005 RESID 20 (E): 0.554 0.267 0.842 -0.306 1.979 -0.343 RESID 21 (Y): 5.313 0.320 1.698 1.113 1.036 1.010 RESID 22 (I): -0.199 0.161 -0.954 0.364 0.638 -0.026 RESID 23 (K): 4.787 0.227 -0.032 0.296 -0.890 0.388 RESID 24 (L): 2.279 -0.198 1.416 -1.023 -0.471 -0.010 RESID 25 (K): 0.516 -0.013 0.098 1.373 -1.672 0.207 RESID 26 (V): -0.577 0.333 2.052 0.984 -3.393 0.489 RESID 27 (I): 2.075 0.470 0.350 1.777 3.155 0.746 RESID 28 (G): 0.185 ----- -0.112 -0.584 ----- 0.041 RESID 29 (Q): 1.571 0.106 -0.569 -0.028 0.446 -0.056 RESID 30 (D): 0.128 -0.185 0.912 0.080 -1.338 0.625 RESID 31 (S): -2.394 -0.163 0.067 1.122 0.670 -0.183 RESID 32 (S): 0.659 -0.005 -0.828 -0.334 1.346 -0.076 RESID 33 (E): -5.890 0.055 -0.675 -1.025 2.610 0.387 RESID 34 (I): -1.217 -0.105 -0.447 0.682 1.531 0.247 RESID 35 (H): -0.127 0.830 0.182 0.528 0.578 -0.024 RESID 36 (F): -1.782 -0.127 0.298 1.216 3.028 1.195 RESID 37 (K): 1.436 -0.914 0.853 -0.049 -0.472 0.243 RESID 38 (V): 0.834 0.369 0.246 0.284 -0.190 0.203 RESID 39 (K): 1.947 -0.658 1.639 0.719 -3.600 0.173 RESID 40 (M): 0.664 -0.329 -0.641 -1.018 -2.033 -0.524 RESID 41 (T): -9.616 -0.009 0.442 -1.377 0.377 -0.998 RESID 42 (T): 5.185 -0.164 1.216 2.941 -0.388 -0.262 RESID 43 (H): 6.394 -0.201 1.887 1.404 -0.910 0.283 RESID 44 (L): 0.172 -0.176 -0.914 3.100 0.059 0.398 RESID 45 (K): 2.433 -0.281 -1.285 1.544 2.236 0.845 RESID 46 (K): -4.447 0.082 0.584 -0.286 -0.178 0.029 RESID 47 (L): 0.259 -0.147 -0.526 1.000 0.187 -0.538 RESID 48 (K): -0.874 -1.012 -0.351 -0.587 0.454 -0.665 RESID 49 (E): 0.424 0.034 0.944 0.695 1.270 0.462 RESID 50 (S): -1.163 0.085 0.399 0.438 -0.045 0.292 RESID 51 (Y): 2.632 -0.469 -0.142 3.401 0.966 0.671 RESID 52 (C): -2.275 0.176 0.646 0.594 -0.962 1.151 RESID 53 (Q): 0.334 0.112 0.930 0.696 0.209 0.389 RESID 54 (R): 0.529 -0.066 -0.600 0.239 -0.216 0.269 RESID 55 (Q): -2.437 -0.015 -0.535 -2.015 0.116 -0.001 RESID 56 (G): 2.436 ----- 0.811 1.322 ----- 0.187 RESID 57 (V): -4.037 0.199 ----- -0.162 -0.932 0.058 RESID 58 (P): ----- -0.123 1.634 0.006 -0.110 ----- RESID 59 (M): 5.176 0.519 1.609 0.371 0.397 0.454 RESID 60 (N): -0.009 0.051 -0.492 -0.035 -0.389 0.310 RESID 61 (S): -1.538 -0.021 0.346 -0.447 0.648 0.071 RESID 62 (L): 5.175 0.095 -0.245 0.659 1.150 0.175 RESID 63 (R): 0.477 0.281 -2.160 -0.169 0.588 0.116 RESID 64 (F): -0.305 -0.517 -0.208 1.539 1.362 0.804 RESID 65 (L): 4.281 -0.369 1.534 0.178 0.166 0.517 RESID 66 (F): -1.128 0.198 0.198 -1.452 -1.012 -0.162 RESID 67 (E): 4.484 -0.053 0.679 0.023 -0.421 0.658 RESID 68 (G): -1.794 ----- 0.461 0.605 ----- 0.607 RESID 69 (Q): 2.025 -0.126 0.749 -0.420 -1.259 -0.096 RESID 70 (R): 0.882 -0.301 0.881 1.181 -0.510 0.067 RESID 71 (I): 4.237 0.009 1.080 2.276 2.329 0.253 RESID 72 (A): 9.750 0.013 -0.257 0.554 -2.025 2.950 RESID 73 (D): 1.015 -0.413 -0.474 0.126 -0.702 0.155 RESID 74 (N): -5.059 0.111 1.214 -0.621 -1.136 -0.375 RESID 75 (H): 0.227 0.287 1.502 0.334 2.277 -0.308 RESID 76 (T): -5.463 0.092 ----- -0.656 -0.827 -0.987 RESID 77 (P): ----- 0.084 0.597 0.539 0.559 ----- RESID 78 (K): -0.714 -0.123 0.502 -0.031 1.220 0.492 RESID 79 (E): 1.120 -0.168 0.129 0.319 0.819 0.485 RESID 80 (L): -2.701 -0.101 -0.809 -0.623 0.325 -0.608 RESID 81 (G): 1.431 ----- 1.307 1.502 ----- 0.273 RESID 82 (M): -0.822 -1.032 -0.698 2.202 -1.733 -0.468 RESID 83 (E): 3.172 -0.307 -0.986 -0.424 1.553 1.178 RESID 84 (E): -1.600 0.039 0.837 1.819 0.514 -0.116 RESID 85 (E): -0.800 -0.147 0.064 0.761 -2.418 0.241 RESID 86 (D): 1.124 0.248 -0.915 0.349 -0.388 0.589 RESID 87 (V): -4.047 -0.113 1.573 1.313 0.413 0.014 RESID 88 (I): 0.924 0.153 1.130 -0.455 0.168 0.194 RESID 89 (E): 2.218 0.114 0.409 0.553 1.020 0.201 RESID 90 (V): -5.694 -0.529 0.457 -1.121 -0.743 -0.310 RESID 91 (Y): 0.126 -0.149 0.170 -0.951 0.651 -0.684 RESID 92 (Q): 1.404 -0.245 0.653 0.712 -1.360 -0.102 RESID 93 (E): 2.224 -0.229 -0.302 0.324 -0.021 -0.686 RESID 94 (Q): 2.853 0.215 -0.407 -1.074 0.269 0.675 RESID 95 (T): 4.215 -0.190 1.739 0.414 -0.296 0.120 RESID 96 (G): 1.228 ----- -0.034 0.097 ----- 0.007 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 92 Average Difference: -0.588 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 102 Average Difference: 0.061 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 92 Average Difference: -0.374 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 95 Average Difference: -0.325 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 88 Average Difference: 0.032 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 92 Average Difference: -0.174 +/- 0.536 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 119.054 -2.687 RESID 2 (S): HA 4.458 4.458 4.668 -0.210 RESID 2 (S): C 174.579 174.579 174.273 0.306 RESID 2 (S): CA 58.539 58.539 58.826 -0.287 RESID 2 (S): CB 63.940 63.940 64.353 -0.413 RESID 2 (S): H 8.127 8.127 8.683 -0.556 RESID 3 (D): N 122.355 122.355 120.291 2.064 RESID 3 (D): HA 4.566 4.566 4.709 -0.143 RESID 3 (D): C 176.445 176.445 175.738 0.707 RESID 3 (D): CA 54.819 54.819 54.542 0.277 RESID 3 (D): CB 40.939 40.939 41.330 -0.391 RESID 3 (D): H 8.360 8.360 8.192 0.168 RESID 4 (Q): N 119.955 119.955 121.125 -1.170 RESID 4 (Q): HA 4.262 4.262 4.262 -0.000 RESID 4 (Q): C 176.138 176.138 175.165 0.973 RESID 4 (Q): CA 55.933 55.933 56.195 -0.262 RESID 4 (Q): CB 29.411 29.411 29.257 0.154 RESID 4 (Q): H 8.250 8.250 7.924 0.326 RESID 5 (E): N 121.392 121.392 122.508 -1.116 RESID 5 (E): HA 4.203 4.203 4.579 -0.376 RESID 5 (E): C 176.137 176.137 174.977 1.160 RESID 5 (E): CA 56.480 56.480 55.149 1.331 RESID 5 (E): CB 30.261 30.261 31.389 -1.128 RESID 5 (E): H 8.292 8.292 8.487 -0.195 RESID 6 (A): N 125.339 125.339 124.546 0.793 RESID 6 (A): HA 4.261 4.261 4.546 -0.285 RESID 6 (A): C 177.348 177.348 176.410 0.938 RESID 6 (A): CA 52.319 52.319 52.222 0.097 RESID 6 (A): CB 19.120 19.120 19.796 -0.676 RESID 6 (A): H 8.253 8.253 8.285 -0.032 RESID 7 (K): N 122.299 122.299 122.362 -0.063 RESID 7 (K): HA 4.573 4.573 4.548 0.025 RESID 7 (K): CA 54.062 54.062 54.403 -0.341 RESID 7 (K): CB 32.588 32.588 32.291 0.297 RESID 7 (K): H 8.302 8.302 8.215 0.087 RESID 8 (P): HA 4.425 4.425 4.517 -0.092 RESID 8 (P): C 177.020 177.020 175.926 1.094 RESID 8 (P): CA 63.029 63.029 63.578 -0.549 RESID 8 (P): CB 32.158 32.158 31.926 0.232 RESID 9 (S): N 116.888 116.888 117.929 -1.041 RESID 9 (S): HA 4.479 4.479 4.584 -0.105 RESID 9 (S): C 174.261 174.261 173.038 1.223 RESID 9 (S): CA 58.299 58.299 57.824 0.475 RESID 9 (S): CB 63.848 63.848 65.177 -1.329 RESID 9 (S): H 8.596 8.596 8.015 0.581 RESID 10 (T): N 115.838 115.838 115.403 0.435 RESID 10 (T): HA 4.334 4.334 4.016 0.318 RESID 10 (T): C 176.158 176.158 173.556 2.602 RESID 10 (T): CA 61.966 61.966 62.907 -0.941 RESID 10 (T): CB 69.581 69.581 68.637 0.944 RESID 10 (T): H 8.247 8.247 8.338 -0.091 RESID 11 (E): N 122.975 122.975 125.038 -2.063 RESID 11 (E): HA 4.237 4.237 4.450 -0.213 RESID 11 (E): C 175.920 175.920 175.407 0.513 RESID 11 (E): CA 56.779 56.779 55.917 0.862 RESID 11 (E): CB 29.869 29.869 30.718 -0.849 RESID 11 (E): H 8.355 8.355 8.366 -0.011 RESID 12 (D): N 122.117 122.117 126.855 -4.738 RESID 12 (D): HA 4.562 4.562 4.871 -0.309 RESID 12 (D): C 176.402 176.402 175.091 1.311 RESID 12 (D): CA 54.224 54.224 53.927 0.297 RESID 12 (D): CB 41.161 41.161 41.218 -0.057 RESID 12 (D): H 8.411 8.411 8.602 -0.191 RESID 13 (L): N 123.695 123.695 122.123 1.572 RESID 13 (L): HA 4.306 4.306 4.713 -0.407 RESID 13 (L): C 178.231 178.231 176.095 2.136 RESID 13 (L): CA 55.384 55.384 54.371 1.013 RESID 13 (L): CB 42.132 42.132 43.937 -1.805 RESID 13 (L): H 8.391 8.391 8.197 0.194 RESID 14 (G): N 108.928 108.928 108.969 -0.041 RESID 14 (G): C 174.014 174.014 173.798 0.216 RESID 14 (G): CA 45.600 45.600 44.488 1.112 RESID 14 (G): H 8.456 8.456 8.518 -0.062 RESID 15 (D): N 120.427 120.427 120.300 0.127 RESID 15 (D): HA 4.544 4.544 4.574 -0.030 RESID 15 (D): C 176.810 176.810 175.994 0.816 RESID 15 (D): CA 54.389 54.389 54.537 -0.148 RESID 15 (D): CB 41.153 41.153 41.024 0.129 RESID 15 (D): H 8.207 8.207 8.034 0.173 RESID 16 (K): N 121.257 121.257 122.070 -0.813 RESID 16 (K): HA 4.269 4.269 4.477 -0.208 RESID 16 (K): C 176.470 176.470 175.171 1.299 RESID 16 (K): CA 56.579 56.579 55.214 1.365 RESID 16 (K): CB 29.470 29.470 33.539 -4.069 RESID 16 (K): H 8.302 8.302 8.145 0.157 RESID 17 (K): N 122.205 122.205 120.077 2.128 RESID 17 (K): HA 4.267 4.267 4.171 0.096 RESID 17 (K): C 176.837 176.837 176.593 0.244 RESID 17 (K): CA 56.177 56.177 56.740 -0.563 RESID 17 (K): CB 32.684 32.684 32.743 -0.059 RESID 17 (K): H 8.383 8.383 8.292 0.091 RESID 18 (E): N 121.859 121.859 120.219 1.640 RESID 18 (E): HA 4.252 4.252 4.054 0.198 RESID 18 (E): C 176.964 176.964 175.731 1.233 RESID 18 (E): CA 57.094 57.094 56.114 0.980 RESID 18 (E): CB 30.261 30.261 28.361 1.900 RESID 18 (E): H 8.497 8.497 8.422 0.075 RESID 19 (G): N 109.716 109.716 110.705 -0.989 RESID 19 (G): C 173.520 173.520 173.496 0.024 RESID 19 (G): CA 45.386 45.386 45.376 0.010 RESID 19 (G): H 8.447 8.447 7.972 0.475 RESID 20 (E): N 119.640 119.640 119.695 -0.055 RESID 20 (E): HA 4.255 4.255 3.805 0.450 RESID 20 (E): C 175.453 175.453 175.046 0.407 RESID 20 (E): CA 56.726 56.726 56.972 -0.246 RESID 20 (E): CB 30.806 30.806 28.523 2.283 RESID 20 (E): H 8.227 8.227 8.862 -0.635 RESID 21 (Y): N 119.301 119.301 114.640 4.661 RESID 21 (Y): HA 5.083 5.083 5.216 -0.133 RESID 21 (Y): C 175.805 175.805 174.748 1.057 RESID 21 (Y): CA 57.427 57.427 56.513 0.914 RESID 21 (Y): CB 41.620 41.620 40.214 1.406 RESID 21 (Y): H 8.367 8.367 7.335 1.032 RESID 22 (I): N 116.642 116.642 115.247 1.395 RESID 22 (I): HA 4.787 4.787 4.588 0.199 RESID 22 (I): C 173.467 173.467 174.205 -0.738 RESID 22 (I): CA 59.685 59.685 59.430 0.255 RESID 22 (I): CB 42.383 42.383 41.775 0.608 RESID 22 (I): H 9.151 9.151 9.144 0.007 RESID 23 (K): N 124.306 124.306 119.804 4.502 RESID 23 (K): HA 5.289 5.289 5.155 0.134 RESID 23 (K): C 175.553 175.553 175.590 -0.037 RESID 23 (K): CA 55.629 55.629 55.444 0.185 RESID 23 (K): CB 33.744 33.744 34.641 -0.897 RESID 23 (K): H 8.623 8.623 8.262 0.361 RESID 24 (L): N 124.177 124.177 122.086 2.091 RESID 24 (L): HA 4.974 4.974 5.240 -0.266 RESID 24 (L): C 175.910 175.910 174.542 1.368 RESID 24 (L): CA 52.835 52.835 53.888 -1.053 RESID 24 (L): CB 46.661 46.661 47.188 -0.527 RESID 24 (L): H 8.940 8.940 8.903 0.037 RESID 25 (K): N 120.635 120.635 120.170 0.465 RESID 25 (K): HA 4.714 4.714 4.711 0.003 RESID 25 (K): C 174.125 174.125 173.975 0.150 RESID 25 (K): CA 55.122 55.122 53.917 1.205 RESID 25 (K): CB 34.919 34.919 36.598 -1.679 RESID 25 (K): H 8.621 8.621 8.529 0.092 RESID 26 (V): N 124.130 124.130 124.139 -0.009 RESID 26 (V): HA 5.043 5.043 4.802 0.241 RESID 26 (V): C 176.195 176.195 174.485 1.710 RESID 26 (V): CA 61.193 61.193 60.137 1.056 RESID 26 (V): CB 32.270 32.270 35.357 -3.087 RESID 26 (V): H 9.113 9.113 8.691 0.422 RESID 27 (I): N 128.245 128.245 127.004 1.241 RESID 27 (I): HA 5.012 5.012 4.523 0.489 RESID 27 (I): C 175.976 175.976 175.352 0.624 RESID 27 (I): CA 59.910 59.910 58.691 1.219 RESID 27 (I): CB 39.851 39.851 37.292 2.559 RESID 27 (I): H 9.063 9.063 8.402 0.661 RESID 28 (G): N 113.332 113.332 113.255 0.077 RESID 28 (G): C 175.505 175.505 175.550 -0.045 RESID 28 (G): CA 43.958 43.958 44.591 -0.633 RESID 28 (G): H 8.485 8.485 8.546 -0.062 RESID 29 (Q): N 120.493 120.493 119.200 1.293 RESID 29 (Q): HA 4.113 4.113 3.981 0.132 RESID 29 (Q): C 176.003 176.003 177.220 -1.217 RESID 29 (Q): CA 57.808 57.808 58.004 -0.196 RESID 29 (Q): CB 28.735 28.735 28.423 0.312 RESID 29 (Q): H 8.768 8.768 8.872 -0.104 RESID 30 (D): N 118.342 118.342 117.113 1.229 RESID 30 (D): HA 4.537 4.537 4.626 -0.089 RESID 30 (D): C 176.461 176.461 175.900 0.561 RESID 30 (D): CA 53.271 53.271 53.493 -0.222 RESID 30 (D): CB 39.867 39.867 40.589 -0.722 RESID 30 (D): H 8.335 8.335 8.287 0.048 RESID 31 (S): N 111.069 111.069 112.692 -1.623 RESID 31 (S): HA 4.044 4.044 4.157 -0.113 RESID 31 (S): C 173.554 173.554 173.309 0.245 RESID 31 (S): CA 60.529 60.529 59.178 1.351 RESID 31 (S): CB 62.268 62.268 62.083 0.186 RESID 31 (S): H 7.997 7.997 7.872 0.125 RESID 32 (S): N 117.489 117.489 116.780 0.709 RESID 32 (S): HA 4.380 4.380 4.411 -0.031 RESID 32 (S): C 173.550 173.550 174.473 -0.923 RESID 32 (S): CA 58.590 58.590 58.448 0.142 RESID 32 (S): CB 64.008 64.008 63.254 0.755 RESID 32 (S): H 8.081 8.081 8.062 0.019 RESID 33 (E): N 121.738 121.738 129.983 -8.245 RESID 33 (E): HA 5.131 5.131 5.235 -0.104 RESID 33 (E): C 175.317 175.317 176.176 -0.859 RESID 33 (E): CA 55.212 55.212 55.717 -0.505 RESID 33 (E): CB 32.596 32.596 29.710 2.886 RESID 33 (E): H 8.616 8.616 8.204 0.412 RESID 34 (I): N 124.389 124.389 124.718 -0.329 RESID 34 (I): HA 4.359 4.359 4.472 -0.113 RESID 34 (I): C 174.612 174.612 175.094 -0.482 RESID 34 (I): CA 60.266 60.266 59.566 0.699 RESID 34 (I): CB 40.906 40.906 39.848 1.058 RESID 34 (I): H 8.670 8.670 8.707 -0.037 RESID 35 (H): N 125.683 125.683 124.682 1.001 RESID 35 (H): HA 5.597 5.597 4.873 0.724 RESID 35 (H): C 174.902 174.902 174.489 0.413 RESID 35 (H): CA 54.765 54.765 54.094 0.671 RESID 35 (H): CB 32.411 32.411 32.751 -0.340 RESID 35 (H): H 8.699 8.699 8.576 0.123 RESID 36 (F): N 119.920 119.920 120.878 -0.958 RESID 36 (F): HA 4.949 4.949 4.952 -0.003 RESID 36 (F): C 174.000 174.000 173.662 0.338 RESID 36 (F): CA 57.003 57.003 56.229 0.774 RESID 36 (F): CB 44.431 44.431 40.892 3.539 RESID 36 (F): H 9.103 9.103 8.226 0.877 RESID 37 (K): N 123.747 123.747 124.021 -0.274 RESID 37 (K): HA 4.294 4.294 5.082 -0.788 RESID 37 (K): C 176.145 176.145 175.562 0.583 RESID 37 (K): CA 55.448 55.448 55.060 0.388 RESID 37 (K): CB 33.467 33.467 32.874 0.593 RESID 37 (K): H 8.787 8.787 8.513 0.274 RESID 38 (V): N 119.736 119.736 119.526 0.210 RESID 38 (V): HA 4.957 4.957 4.546 0.411 RESID 38 (V): C 174.245 174.245 174.209 0.036 RESID 38 (V): CA 58.935 58.935 59.105 -0.170 RESID 38 (V): CB 35.429 35.429 35.885 -0.456 RESID 38 (V): H 9.138 9.138 8.896 0.242 RESID 39 (K): N 122.359 122.359 120.587 1.772 RESID 39 (K): HA 3.837 3.837 4.491 -0.654 RESID 39 (K): C 179.383 179.383 178.115 1.268 RESID 39 (K): CA 56.814 56.814 55.917 0.897 RESID 39 (K): CB 30.576 30.576 33.563 -2.987 RESID 39 (K): H 8.611 8.611 8.620 -0.009 RESID 40 (M): N 119.929 119.929 120.291 -0.362 RESID 40 (M): HA 4.103 4.103 4.328 -0.225 RESID 40 (M): C 176.546 176.546 177.340 -0.794 RESID 40 (M): CA 57.320 57.320 58.782 -1.462 RESID 40 (M): CB 30.903 30.903 32.891 -1.988 RESID 40 (M): H 8.562 8.562 9.160 -0.598 RESID 41 (T): N 100.263 100.263 109.733 -9.470 RESID 41 (T): HA 4.349 4.349 4.320 0.029 RESID 41 (T): C 174.506 174.506 174.451 0.055 RESID 41 (T): CA 60.147 60.147 60.829 -0.682 RESID 41 (T): CB 68.836 68.836 68.626 0.210 RESID 41 (T): H 6.974 6.974 8.059 -1.085 RESID 42 (T): N 120.616 120.616 117.098 3.518 RESID 42 (T): HA 4.187 4.187 4.343 -0.156 RESID 42 (T): C 174.052 174.052 173.517 0.535 RESID 42 (T): CA 63.153 63.153 61.744 1.409 RESID 42 (T): CB 69.645 69.645 70.993 -1.348 RESID 42 (T): H 7.192 7.192 7.140 0.052 RESID 43 (H): N 126.236 126.236 120.497 5.739 RESID 43 (H): HA 4.411 4.411 4.627 -0.216 RESID 43 (H): C 178.431 178.431 176.406 2.025 RESID 43 (H): CA 57.366 57.366 55.906 1.460 RESID 43 (H): CB 30.155 30.155 30.618 -0.463 RESID 43 (H): H 8.807 8.807 8.649 0.158 RESID 44 (L): N 124.757 124.757 124.644 0.113 RESID 44 (L): HA 3.983 3.983 4.162 -0.179 RESID 44 (L): C 177.051 177.051 177.967 -0.916 RESID 44 (L): CA 58.790 58.790 55.611 3.179 RESID 44 (L): CB 41.240 41.240 41.155 0.085 RESID 44 (L): H 9.349 9.349 9.026 0.323 RESID 45 (K): N 121.424 121.424 118.834 2.590 RESID 45 (K): HA 3.584 3.584 3.854 -0.270 RESID 45 (K): C 176.867 176.867 178.153 -1.286 RESID 45 (K): CA 60.662 60.662 59.139 1.524 RESID 45 (K): CB 33.389 33.389 31.147 2.242 RESID 45 (K): H 8.543 8.543 7.711 0.832 RESID 46 (K): N 114.033 114.033 118.130 -4.097 RESID 46 (K): HA 4.087 4.087 4.241 -0.154 RESID 46 (K): C 178.977 178.977 178.599 0.378 RESID 46 (K): CA 58.615 58.615 58.618 -0.003 RESID 46 (K): CB 31.643 31.643 31.933 -0.290 RESID 46 (K): H 7.517 7.517 7.556 -0.039 RESID 47 (L): N 121.871 121.871 121.641 0.230 RESID 47 (L): HA 3.660 3.660 3.818 -0.158 RESID 47 (L): C 177.575 177.575 178.136 -0.561 RESID 47 (L): CA 58.514 58.514 57.429 1.085 RESID 47 (L): CB 41.890 41.890 41.763 0.127 RESID 47 (L): H 6.739 6.739 7.474 -0.735 RESID 48 (K): N 118.246 118.246 119.288 -1.042 RESID 48 (K): HA 3.081 3.081 4.085 -1.004 RESID 48 (K): C 178.700 178.700 179.066 -0.366 RESID 48 (K): CA 59.712 59.712 60.295 -0.583 RESID 48 (K): CB 32.411 32.411 31.944 0.467 RESID 48 (K): H 7.556 7.556 8.241 -0.685 RESID 49 (E): N 118.092 118.092 117.594 0.498 RESID 49 (E): HA 3.973 3.973 3.868 0.105 RESID 49 (E): C 179.453 179.453 178.531 0.922 RESID 49 (E): CA 59.627 59.627 59.139 0.488 RESID 49 (E): CB 30.120 30.120 28.761 1.359 RESID 49 (E): H 8.500 8.500 8.256 0.244 RESID 50 (S): N 115.646 115.646 116.802 -1.156 RESID 50 (S): HA 4.260 4.260 4.163 0.097 RESID 50 (S): C 177.171 177.171 176.686 0.485 RESID 50 (S): CA 61.947 61.947 61.454 0.493 RESID 50 (S): CB 63.258 63.258 63.172 0.086 RESID 50 (S): H 7.966 7.966 7.658 0.308 RESID 51 (Y): N 122.610 122.610 119.841 2.769 RESID 51 (Y): HA 4.026 4.026 4.540 -0.514 RESID 51 (Y): C 177.374 177.374 177.407 -0.033 RESID 51 (Y): CA 63.608 63.608 60.038 3.570 RESID 51 (Y): CB 38.618 38.618 37.831 0.787 RESID 51 (Y): H 8.833 8.833 8.077 0.756 RESID 52 (C): N 117.395 117.395 119.645 -2.250 RESID 52 (C): HA 3.915 3.915 3.721 0.194 RESID 52 (C): C 177.182 177.182 176.595 0.587 RESID 52 (C): CA 65.108 65.108 64.431 0.677 RESID 52 (C): CB 26.151 26.151 27.127 -0.976 RESID 52 (C): H 8.676 8.676 7.537 1.139 RESID 53 (Q): N 119.196 119.196 118.731 0.465 RESID 53 (Q): HA 4.109 4.109 4.004 0.105 RESID 53 (Q): C 179.105 179.105 178.184 0.921 RESID 53 (Q): CA 58.973 58.973 58.258 0.715 RESID 53 (Q): CB 28.211 28.211 27.978 0.233 RESID 53 (Q): H 8.322 8.322 7.960 0.362 RESID 54 (R): N 120.139 120.139 119.904 0.235 RESID 54 (R): HA 4.018 4.018 4.131 -0.113 RESID 54 (R): C 178.300 178.300 178.551 -0.251 RESID 54 (R): CA 58.552 58.552 58.324 0.228 RESID 54 (R): CB 29.669 29.669 29.850 -0.181 RESID 54 (R): H 8.011 8.011 7.703 0.308 RESID 55 (Q): N 114.160 114.160 116.732 -2.572 RESID 55 (Q): HA 4.251 4.251 4.337 -0.086 RESID 55 (Q): C 176.410 176.410 176.990 -0.580 RESID 55 (Q): CA 55.119 55.119 56.895 -1.776 RESID 55 (Q): CB 29.424 29.424 29.571 -0.147 RESID 55 (Q): H 7.806 7.806 7.778 0.028 RESID 56 (G): N 109.749 109.749 107.524 2.225 RESID 56 (G): C 174.908 174.908 173.975 0.933 RESID 56 (G): CA 46.658 46.658 45.283 1.375 RESID 56 (G): H 7.932 7.932 7.778 0.154 RESID 57 (V): N 111.990 111.990 116.496 -4.506 RESID 57 (V): HA 4.941 4.941 4.692 0.249 RESID 57 (V): CA 57.534 57.534 58.368 -0.834 RESID 57 (V): CB 32.697 32.697 33.144 -0.447 RESID 57 (V): H 7.651 7.651 7.699 -0.048 RESID 58 (P): HA 4.528 4.528 4.660 -0.132 RESID 58 (P): C 179.169 179.169 177.092 2.077 RESID 58 (P): CA 62.211 62.211 62.801 -0.591 RESID 58 (P): CB 32.543 32.543 32.583 -0.040 RESID 59 (M): N 124.522 124.522 119.311 5.211 RESID 59 (M): HA 4.703 4.703 4.182 0.521 RESID 59 (M): C 177.459 177.459 176.183 1.276 RESID 59 (M): CA 58.247 58.247 58.124 0.123 RESID 59 (M): CB 32.795 32.795 32.434 0.361 RESID 59 (M): H 9.002 9.002 8.563 0.439 RESID 60 (N): N 113.185 113.185 112.077 1.108 RESID 60 (N): HA 4.673 4.673 4.616 0.057 RESID 60 (N): C 175.674 175.674 175.830 -0.156 RESID 60 (N): CA 53.935 53.935 54.192 -0.257 RESID 60 (N): CB 37.217 37.217 38.220 -1.003 RESID 60 (N): H 8.424 8.424 8.190 0.234 RESID 61 (S): N 113.092 113.092 114.686 -1.594 RESID 61 (S): HA 4.500 4.500 4.547 -0.047 RESID 61 (S): C 173.455 173.455 173.230 0.225 RESID 61 (S): CA 59.609 59.609 59.814 -0.205 RESID 61 (S): CB 64.812 64.812 64.532 0.279 RESID 61 (S): H 7.931 7.931 7.740 0.191 RESID 62 (L): N 120.961 120.961 116.340 4.621 RESID 62 (L): HA 5.109 5.109 4.969 0.140 RESID 62 (L): C 175.588 175.588 175.751 -0.163 RESID 62 (L): CA 53.575 53.575 52.650 0.925 RESID 62 (L): CB 46.262 46.262 45.041 1.222 RESID 62 (L): H 7.265 7.265 7.118 0.147 RESID 63 (R): N 120.142 120.142 120.108 0.034 RESID 63 (R): HA 4.668 4.668 4.403 0.265 RESID 63 (R): C 172.784 172.784 175.116 -2.332 RESID 63 (R): CA 54.488 54.488 54.092 0.396 RESID 63 (R): CB 33.111 33.111 31.384 1.727 RESID 63 (R): H 8.993 8.993 8.937 0.056 RESID 64 (F): N 122.537 122.537 122.722 -0.185 RESID 64 (F): HA 4.959 4.959 5.438 -0.479 RESID 64 (F): C 174.150 174.150 174.297 -0.147 RESID 64 (F): CA 56.347 56.347 54.821 1.526 RESID 64 (F): CB 40.762 40.762 39.208 1.554 RESID 64 (F): H 8.923 8.923 8.072 0.851 RESID 65 (L): N 124.212 124.212 119.834 4.378 RESID 65 (L): HA 5.290 5.290 5.689 -0.399 RESID 65 (L): C 175.903 175.903 174.402 1.501 RESID 65 (L): CA 53.729 53.729 53.430 0.299 RESID 65 (L): CB 46.385 46.385 46.214 0.171 RESID 65 (L): H 9.738 9.738 9.130 0.608 RESID 66 (F): N 119.384 119.384 120.510 -1.126 RESID 66 (F): HA 5.202 5.202 5.005 0.197 RESID 66 (F): C 175.017 175.017 174.821 0.196 RESID 66 (F): CA 56.291 56.291 57.726 -1.435 RESID 66 (F): CB 41.700 41.700 42.750 -1.050 RESID 66 (F): H 8.968 8.968 9.046 -0.078 RESID 67 (E): N 129.196 129.196 124.703 4.493 RESID 67 (E): HA 3.540 3.540 3.595 -0.055 RESID 67 (E): C 176.778 176.778 176.106 0.672 RESID 67 (E): CA 56.769 56.769 56.754 0.015 RESID 67 (E): CB 26.897 26.897 27.375 -0.478 RESID 67 (E): H 9.381 9.381 8.692 0.689 RESID 68 (G): N 103.263 103.263 105.108 -1.845 RESID 68 (G): C 173.651 173.651 173.182 0.469 RESID 68 (G): CA 45.476 45.476 44.897 0.579 RESID 68 (G): H 8.858 8.858 8.260 0.598 RESID 69 (Q): N 120.732 120.732 118.781 1.951 RESID 69 (Q): HA 4.589 4.589 4.704 -0.115 RESID 69 (Q): C 175.204 175.204 174.758 0.446 RESID 69 (Q): CA 53.776 53.776 54.102 -0.326 RESID 69 (Q): CB 30.660 30.660 31.879 -1.219 RESID 69 (Q): H 7.996 7.996 8.075 -0.079 RESID 70 (R): N 125.102 125.102 125.112 -0.010 RESID 70 (R): HA 4.395 4.395 4.629 -0.234 RESID 70 (R): C 177.004 177.004 175.371 1.633 RESID 70 (R): CA 57.305 57.305 56.036 1.269 RESID 70 (R): CB 30.511 30.511 30.850 -0.339 RESID 70 (R): H 8.823 8.823 8.796 0.027 RESID 71 (I): N 126.949 126.949 122.834 4.115 RESID 71 (I): HA 4.477 4.477 4.515 -0.038 RESID 71 (I): C 176.145 176.145 175.270 0.875 RESID 71 (I): CA 61.337 61.337 58.854 2.483 RESID 71 (I): CB 39.067 39.067 36.444 2.623 RESID 71 (I): H 9.020 9.020 8.522 0.498 RESID 72 (A): N 139.307 139.307 130.898 8.409 RESID 72 (A): HA 4.334 4.334 4.427 -0.093 RESID 72 (A): C 177.973 177.973 178.126 -0.153 RESID 72 (A): CA 50.785 50.785 50.228 0.557 RESID 72 (A): CB 18.407 18.407 20.624 -2.217 RESID 72 (A): H 10.910 10.910 7.915 2.995 RESID 73 (D): N 120.493 120.493 119.284 1.209 RESID 73 (D): HA 3.823 3.823 4.251 -0.428 RESID 73 (D): C 176.104 176.104 176.553 -0.449 RESID 73 (D): CA 57.113 57.113 56.946 0.167 RESID 73 (D): CB 40.032 40.032 40.738 -0.706 RESID 73 (D): H 8.770 8.770 8.620 0.150 RESID 74 (N): N 109.526 109.526 114.517 -4.991 RESID 74 (N): HA 4.245 4.245 4.213 0.032 RESID 74 (N): C 176.050 176.050 174.572 1.478 RESID 74 (N): CA 52.073 52.073 52.687 -0.614 RESID 74 (N): CB 37.343 37.343 38.383 -1.040 RESID 74 (N): H 7.738 7.738 8.155 -0.417 RESID 75 (H): N 119.821 119.821 120.352 -0.531 RESID 75 (H): HA 4.908 4.908 4.646 0.262 RESID 75 (H): C 175.680 175.680 174.044 1.636 RESID 75 (H): CA 56.606 56.606 55.911 0.695 RESID 75 (H): CB 33.549 33.549 31.363 2.186 RESID 75 (H): H 7.149 7.149 7.552 -0.403 RESID 76 (T): N 108.304 108.304 113.528 -5.224 RESID 76 (T): HA 5.197 5.197 5.257 -0.060 RESID 76 (T): CA 57.594 57.594 57.668 -0.074 RESID 76 (T): CB 70.033 70.033 71.252 -1.219 RESID 76 (T): H 7.303 7.303 8.263 -0.960 RESID 77 (P): HA 4.241 4.241 4.126 0.115 RESID 77 (P): C 178.445 178.445 177.960 0.485 RESID 77 (P): CA 65.724 65.724 65.170 0.554 RESID 77 (P): CB 32.479 32.479 31.860 0.619 RESID 78 (K): N 115.329 115.329 116.331 -1.002 RESID 78 (K): HA 3.956 3.956 4.053 -0.097 RESID 78 (K): C 179.328 179.328 178.788 0.540 RESID 78 (K): CA 59.012 59.012 59.148 -0.136 RESID 78 (K): CB 32.845 32.845 31.638 1.207 RESID 78 (K): H 8.073 8.073 7.700 0.373 RESID 79 (E): N 120.840 120.840 119.520 1.320 RESID 79 (E): HA 3.957 3.957 4.129 -0.172 RESID 79 (E): C 178.566 178.566 178.447 0.119 RESID 79 (E): CA 58.790 58.790 58.315 0.476 RESID 79 (E): CB 30.290 30.290 29.370 0.920 RESID 79 (E): H 7.978 7.978 7.580 0.398 RESID 80 (L): N 115.072 115.072 117.687 -2.615 RESID 80 (L): HA 4.222 4.222 4.333 -0.111 RESID 80 (L): C 176.602 176.602 177.498 -0.896 RESID 80 (L): CA 54.613 54.613 55.107 -0.494 RESID 80 (L): CB 42.453 42.453 42.058 0.395 RESID 80 (L): H 7.486 7.486 7.993 -0.507 RESID 81 (G): N 108.019 108.019 106.810 1.209 RESID 81 (G): C 175.390 175.390 174.245 1.145 RESID 81 (G): CA 46.622 46.622 45.205 1.417 RESID 81 (G): H 7.644 7.644 7.326 0.318 RESID 82 (M): N 117.606 117.606 118.660 -1.054 RESID 82 (M): HA 4.185 4.185 5.030 -0.845 RESID 82 (M): C 174.482 174.482 175.235 -0.753 RESID 82 (M): CA 57.019 57.019 55.259 1.760 RESID 82 (M): CB 34.089 34.089 35.330 -1.241 RESID 82 (M): H 7.628 7.628 8.129 -0.501 RESID 83 (E): N 120.980 120.980 117.913 3.067 RESID 83 (E): HA 4.457 4.457 4.788 -0.331 RESID 83 (E): C 174.297 174.297 175.391 -1.094 RESID 83 (E): CA 53.875 53.875 54.130 -0.255 RESID 83 (E): CB 33.937 33.937 32.438 1.499 RESID 83 (E): H 9.314 9.314 8.483 0.831 RESID 84 (E): N 119.063 119.063 120.334 -1.271 RESID 84 (E): HA 4.199 4.199 4.177 0.022 RESID 84 (E): C 177.527 177.527 176.600 0.927 RESID 84 (E): CA 58.549 58.549 56.961 1.588 RESID 84 (E): CB 29.993 29.993 29.613 0.380 RESID 84 (E): H 8.341 8.341 8.452 -0.111 RESID 85 (E): N 118.840 118.840 119.855 -1.015 RESID 85 (E): HA 3.645 3.645 3.835 -0.190 RESID 85 (E): C 175.047 175.047 175.633 -0.586 RESID 85 (E): CA 58.846 58.846 57.802 1.044 RESID 85 (E): CB 26.691 26.691 29.206 -2.515 RESID 85 (E): H 9.357 9.357 8.838 0.519 RESID 86 (D): N 120.217 120.217 119.564 0.653 RESID 86 (D): HA 4.880 4.880 4.575 0.305 RESID 86 (D): C 174.417 174.417 174.573 -0.156 RESID 86 (D): CA 55.822 55.822 55.376 0.446 RESID 86 (D): CB 41.926 41.926 42.203 -0.277 RESID 86 (D): H 8.155 8.155 7.671 0.484 RESID 87 (V): N 116.641 116.641 120.861 -4.220 RESID 87 (V): HA 4.924 4.924 5.110 -0.186 RESID 87 (V): C 176.064 176.064 174.648 1.416 RESID 87 (V): CA 61.311 61.311 60.109 1.202 RESID 87 (V): CB 35.067 35.067 35.070 -0.003 RESID 87 (V): H 8.191 8.191 8.281 -0.090 RESID 88 (I): N 127.353 127.353 126.051 1.302 RESID 88 (I): HA 4.845 4.845 4.627 0.218 RESID 88 (I): C 174.967 174.967 173.936 1.031 RESID 88 (I): CA 59.381 59.381 59.974 -0.593 RESID 88 (I): CB 40.984 40.984 40.787 0.197 RESID 88 (I): H 9.165 9.165 9.012 0.153 RESID 89 (E): N 125.851 125.851 124.294 1.557 RESID 89 (E): HA 4.820 4.820 4.679 0.141 RESID 89 (E): C 175.262 175.262 174.926 0.336 RESID 89 (E): CA 55.158 55.158 54.934 0.224 RESID 89 (E): CB 33.359 33.359 32.295 1.064 RESID 89 (E): H 8.858 8.858 8.675 0.183 RESID 90 (V): N 119.735 119.735 126.077 -6.342 RESID 90 (V): HA 4.817 4.817 5.420 -0.603 RESID 90 (V): C 174.870 174.870 174.623 0.247 RESID 90 (V): CA 59.412 59.412 60.747 -1.335 RESID 90 (V): CB 34.031 34.031 34.105 -0.074 RESID 90 (V): H 7.770 7.770 7.976 -0.206 RESID 91 (Y): N 124.243 124.243 125.066 -0.823 RESID 91 (Y): HA 4.621 4.621 4.727 -0.106 RESID 91 (Y): C 174.588 174.588 174.660 -0.072 RESID 91 (Y): CA 56.018 56.018 57.058 -1.040 RESID 91 (Y): CB 42.641 42.641 42.217 0.424 RESID 91 (Y): H 8.540 8.540 9.220 -0.680 RESID 92 (Q): N 120.784 120.784 120.712 0.072 RESID 92 (Q): HA 4.529 4.529 4.567 -0.038 RESID 92 (Q): C 176.679 176.679 175.610 1.069 RESID 92 (Q): CA 56.135 56.135 55.196 0.939 RESID 92 (Q): CB 29.342 29.342 29.874 -0.532 RESID 92 (Q): H 8.726 8.726 8.786 -0.060 RESID 93 (E): N 125.131 125.131 124.822 0.309 RESID 93 (E): HA 4.364 4.364 4.521 -0.157 RESID 93 (E): C 176.244 176.244 176.504 -0.260 RESID 93 (E): CA 56.111 56.111 55.803 0.308 RESID 93 (E): CB 30.517 30.517 30.174 0.343 RESID 93 (E): H 8.419 8.419 8.941 -0.522 RESID 94 (Q): N 122.912 122.912 119.189 3.723 RESID 94 (Q): HA 4.439 4.439 4.201 0.238 RESID 94 (Q): C 176.135 176.135 176.388 -0.253 RESID 94 (Q): CA 55.585 55.585 56.736 -1.151 RESID 94 (Q): CB 29.513 29.513 29.413 0.100 RESID 94 (Q): H 8.780 8.780 8.052 0.728 RESID 95 (T): N 116.094 116.094 110.724 5.370 RESID 95 (T): HA 4.294 4.294 4.416 -0.122 RESID 95 (T): C 175.136 175.136 173.603 1.533 RESID 95 (T): CA 61.971 61.971 61.891 0.080 RESID 95 (T): CB 69.829 69.829 69.820 0.009 RESID 95 (T): H 8.392 8.392 8.622 -0.230 RESID 96 (G): N 111.858 111.858 108.633 3.225 RESID 96 (G): C 173.704 173.704 174.077 -0.373 RESID 96 (G): CA 45.424 45.424 45.232 0.192 RESID 96 (G): H 8.508 8.508 8.881 -0.373 N HA C CA CB H RESID 3 (D): 2.064 -0.143 0.707 0.277 -0.391 0.168 RESID 4 (Q): -1.170 -0.000 0.973 -0.262 0.154 0.326 RESID 5 (E): -1.116 -0.376 1.160 1.331 -1.128 -0.195 RESID 6 (A): 0.793 -0.285 0.938 0.097 -0.676 -0.032 RESID 7 (K): -0.063 0.025 ----- -0.341 0.297 0.087 RESID 8 (P): ----- -0.092 1.094 -0.549 0.232 ----- RESID 9 (S): -1.041 -0.105 1.223 0.475 -1.329 0.581 RESID 10 (T): 0.435 0.318 2.602 -0.941 0.944 -0.091 RESID 11 (E): -2.063 -0.213 0.513 0.862 -0.849 -0.011 RESID 12 (D): -4.738 -0.309 1.311 0.297 -0.057 -0.191 RESID 13 (L): 1.572 -0.407 2.136 1.013 -1.805 0.194 RESID 14 (G): -0.041 ----- 0.216 1.112 ----- -0.062 RESID 15 (D): 0.127 -0.030 0.816 -0.148 0.129 0.173 RESID 16 (K): -0.813 -0.208 1.299 1.365 -4.069 0.157 RESID 17 (K): 2.128 0.096 0.244 -0.563 -0.059 0.091 RESID 18 (E): 1.640 0.198 1.233 0.980 1.900 0.075 RESID 19 (G): -0.989 ----- 0.024 0.010 ----- 0.475 RESID 20 (E): -0.055 0.450 0.407 -0.246 2.283 -0.635 RESID 21 (Y): 4.661 -0.133 1.057 0.914 1.406 1.032 RESID 22 (I): 1.395 0.199 -0.738 0.255 0.608 0.007 RESID 23 (K): 4.502 0.134 -0.037 0.185 -0.897 0.361 RESID 24 (L): 2.091 -0.266 1.368 -1.053 -0.527 0.037 RESID 25 (K): 0.465 0.003 0.150 1.205 -1.679 0.092 RESID 26 (V): -0.009 0.241 1.710 1.056 -3.087 0.422 RESID 27 (I): 1.241 0.489 0.624 1.219 2.559 0.661 RESID 28 (G): 0.077 ----- -0.045 -0.633 ----- -0.062 RESID 29 (Q): 1.293 0.132 -1.217 -0.196 0.312 -0.104 RESID 30 (D): 1.229 -0.089 0.561 -0.222 -0.722 0.048 RESID 31 (S): -1.623 -0.113 0.245 1.351 0.186 0.125 RESID 32 (S): 0.709 -0.031 -0.923 0.142 0.755 0.019 RESID 33 (E): -8.245 -0.104 -0.859 -0.505 2.886 0.412 RESID 34 (I): -0.329 -0.113 -0.482 0.699 1.058 -0.037 RESID 35 (H): 1.001 0.724 0.413 0.671 -0.340 0.123 RESID 36 (F): -0.958 -0.003 0.338 0.774 3.539 0.877 RESID 37 (K): -0.274 -0.788 0.583 0.388 0.593 0.274 RESID 38 (V): 0.210 0.411 0.036 -0.170 -0.456 0.242 RESID 39 (K): 1.772 -0.654 1.268 0.897 -2.987 -0.009 RESID 40 (M): -0.362 -0.225 -0.794 -1.462 -1.988 -0.598 RESID 41 (T): -9.470 0.029 0.055 -0.682 0.210 -1.085 RESID 42 (T): 3.518 -0.156 0.535 1.409 -1.348 0.052 RESID 43 (H): 5.739 -0.216 2.025 1.460 -0.463 0.158 RESID 44 (L): 0.113 -0.179 -0.916 3.179 0.085 0.323 RESID 45 (K): 2.590 -0.270 -1.286 1.524 2.242 0.832 RESID 46 (K): -4.097 -0.154 0.378 -0.003 -0.290 -0.039 RESID 47 (L): 0.230 -0.158 -0.561 1.085 0.127 -0.735 RESID 48 (K): -1.042 -1.004 -0.366 -0.583 0.467 -0.685 RESID 49 (E): 0.498 0.105 0.922 0.488 1.359 0.244 RESID 50 (S): -1.156 0.097 0.485 0.493 0.086 0.308 RESID 51 (Y): 2.769 -0.514 -0.033 3.570 0.787 0.756 RESID 52 (C): -2.250 0.194 0.587 0.677 -0.976 1.139 RESID 53 (Q): 0.465 0.105 0.921 0.715 0.233 0.362 RESID 54 (R): 0.235 -0.113 -0.251 0.228 -0.181 0.308 RESID 55 (Q): -2.572 -0.086 -0.580 -1.776 -0.147 0.028 RESID 56 (G): 2.225 ----- 0.933 1.375 ----- 0.154 RESID 57 (V): -4.506 0.249 ----- -0.834 -0.447 -0.048 RESID 58 (P): ----- -0.132 2.077 -0.591 -0.040 ----- RESID 59 (M): 5.211 0.521 1.276 0.123 0.361 0.439 RESID 60 (N): 1.108 0.057 -0.156 -0.257 -1.003 0.234 RESID 61 (S): -1.594 -0.047 0.225 -0.205 0.279 0.191 RESID 62 (L): 4.621 0.140 -0.163 0.925 1.222 0.147 RESID 63 (R): 0.034 0.265 -2.332 0.396 1.727 0.056 RESID 64 (F): -0.185 -0.479 -0.147 1.526 1.554 0.851 RESID 65 (L): 4.378 -0.399 1.501 0.299 0.171 0.608 RESID 66 (F): -1.126 0.197 0.196 -1.435 -1.050 -0.078 RESID 67 (E): 4.493 -0.055 0.672 0.015 -0.478 0.689 RESID 68 (G): -1.845 ----- 0.469 0.579 ----- 0.598 RESID 69 (Q): 1.951 -0.115 0.446 -0.326 -1.219 -0.079 RESID 70 (R): -0.010 -0.234 1.633 1.269 -0.339 0.027 RESID 71 (I): 4.115 -0.038 0.875 2.483 2.623 0.498 RESID 72 (A): 8.409 -0.093 -0.153 0.557 -2.217 2.995 RESID 73 (D): 1.209 -0.428 -0.449 0.167 -0.706 0.150 RESID 74 (N): -4.991 0.032 1.478 -0.614 -1.040 -0.417 RESID 75 (H): -0.531 0.262 1.636 0.695 2.186 -0.403 RESID 76 (T): -5.224 -0.060 ----- -0.074 -1.219 -0.960 RESID 77 (P): ----- 0.115 0.485 0.554 0.619 ----- RESID 78 (K): -1.002 -0.097 0.540 -0.136 1.207 0.373 RESID 79 (E): 1.320 -0.172 0.119 0.476 0.920 0.398 RESID 80 (L): -2.615 -0.111 -0.896 -0.494 0.395 -0.507 RESID 81 (G): 1.209 ----- 1.145 1.417 ----- 0.318 RESID 82 (M): -1.054 -0.845 -0.753 1.760 -1.241 -0.501 RESID 83 (E): 3.067 -0.331 -1.094 -0.255 1.499 0.831 RESID 84 (E): -1.271 0.022 0.927 1.588 0.380 -0.111 RESID 85 (E): -1.015 -0.190 -0.586 1.044 -2.515 0.519 RESID 86 (D): 0.653 0.305 -0.156 0.446 -0.277 0.484 RESID 87 (V): -4.220 -0.186 1.416 1.202 -0.003 -0.090 RESID 88 (I): 1.302 0.218 1.031 -0.593 0.197 0.153 RESID 89 (E): 1.557 0.141 0.336 0.224 1.064 0.183 RESID 90 (V): -6.342 -0.603 0.247 -1.335 -0.074 -0.206 RESID 91 (Y): -0.823 -0.106 -0.072 -1.040 0.424 -0.680 RESID 92 (Q): 0.072 -0.038 1.069 0.939 -0.532 -0.060 RESID 93 (E): 0.309 -0.157 -0.260 0.308 0.343 -0.522 RESID 94 (Q): 3.723 0.238 -0.253 -1.151 0.100 0.728 RESID 95 (T): 5.370 -0.122 1.533 0.080 0.009 -0.230 RESID 96 (G): 3.225 ----- -0.373 0.192 ----- -0.373 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 92 Average Difference: -0.213 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 102 Average Difference: 0.065 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 92 Average Difference: -0.400 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 95 Average Difference: -0.348 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 88 Average Difference: -0.016 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 92 Average Difference: -0.139 +/- 0.522 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.475 -0.108 RESID 2 (S): HA 4.458 4.458 4.574 -0.116 RESID 2 (S): C 174.579 174.579 174.534 0.045 RESID 2 (S): CA 58.539 58.539 59.155 -0.616 RESID 2 (S): CB 63.940 63.940 63.416 0.524 RESID 2 (S): H 8.127 8.127 8.377 -0.250 RESID 3 (D): N 122.355 122.355 118.856 3.499 RESID 3 (D): HA 4.566 4.566 4.718 -0.152 RESID 3 (D): C 176.445 176.445 176.938 -0.493 RESID 3 (D): CA 54.819 54.819 54.413 0.407 RESID 3 (D): CB 40.939 40.939 41.166 -0.228 RESID 3 (D): H 8.360 8.360 8.107 0.253 RESID 4 (Q): N 119.955 119.955 118.824 1.131 RESID 4 (Q): HA 4.262 4.262 4.270 -0.008 RESID 4 (Q): C 176.138 176.138 176.115 0.023 RESID 4 (Q): CA 55.933 55.933 56.868 -0.935 RESID 4 (Q): CB 29.411 29.411 29.313 0.098 RESID 4 (Q): H 8.250 8.250 8.177 0.073 RESID 5 (E): N 121.392 121.392 119.581 1.811 RESID 5 (E): HA 4.203 4.203 4.304 -0.101 RESID 5 (E): C 176.137 176.137 175.524 0.613 RESID 5 (E): CA 56.480 56.480 55.757 0.723 RESID 5 (E): CB 30.261 30.261 30.303 -0.042 RESID 5 (E): H 8.292 8.292 7.999 0.293 RESID 6 (A): N 125.339 125.339 125.470 -0.131 RESID 6 (A): HA 4.261 4.261 4.316 -0.055 RESID 6 (A): C 177.348 177.348 177.416 -0.068 RESID 6 (A): CA 52.319 52.319 52.054 0.265 RESID 6 (A): CB 19.120 19.120 19.107 0.013 RESID 6 (A): H 8.253 8.253 8.236 0.017 RESID 7 (K): N 122.299 122.299 124.752 -2.453 RESID 7 (K): HA 4.573 4.573 4.721 -0.148 RESID 7 (K): CA 54.062 54.062 53.179 0.883 RESID 7 (K): CB 32.588 32.588 32.793 -0.205 RESID 7 (K): H 8.302 8.302 8.147 0.155 RESID 8 (P): HA 4.425 4.425 4.388 0.037 RESID 8 (P): C 177.020 177.020 176.394 0.626 RESID 8 (P): CA 63.029 63.029 63.499 -0.470 RESID 8 (P): CB 32.158 32.158 31.598 0.561 RESID 9 (S): N 116.888 116.888 117.572 -0.684 RESID 9 (S): HA 4.479 4.479 4.554 -0.075 RESID 9 (S): C 174.261 174.261 174.654 -0.393 RESID 9 (S): CA 58.299 58.299 58.019 0.280 RESID 9 (S): CB 63.848 63.848 63.557 0.291 RESID 9 (S): H 8.596 8.596 8.449 0.147 RESID 10 (T): N 115.838 115.838 119.692 -3.854 RESID 10 (T): HA 4.334 4.334 4.283 0.051 RESID 10 (T): C 176.158 176.158 174.472 1.686 RESID 10 (T): CA 61.966 61.966 62.669 -0.703 RESID 10 (T): CB 69.581 69.581 69.595 -0.014 RESID 10 (T): H 8.247 8.247 7.674 0.573 RESID 11 (E): N 122.975 122.975 125.153 -2.178 RESID 11 (E): HA 4.237 4.237 4.414 -0.177 RESID 11 (E): C 175.920 175.920 175.697 0.223 RESID 11 (E): CA 56.779 56.779 55.694 1.085 RESID 11 (E): CB 29.869 29.869 31.553 -1.684 RESID 11 (E): H 8.355 8.355 8.542 -0.187 RESID 12 (D): N 122.117 122.117 122.910 -0.793 RESID 12 (D): HA 4.562 4.562 4.884 -0.322 RESID 12 (D): C 176.402 176.402 176.673 -0.271 RESID 12 (D): CA 54.224 54.224 53.715 0.509 RESID 12 (D): CB 41.161 41.161 41.118 0.043 RESID 12 (D): H 8.411 8.411 8.591 -0.180 RESID 13 (L): N 123.695 123.695 122.928 0.767 RESID 13 (L): HA 4.306 4.306 4.216 0.090 RESID 13 (L): C 178.231 178.231 178.432 -0.201 RESID 13 (L): CA 55.384 55.384 56.248 -0.864 RESID 13 (L): CB 42.132 42.132 42.444 -0.312 RESID 13 (L): H 8.391 8.391 8.257 0.134 RESID 14 (G): N 108.928 108.928 106.797 2.131 RESID 14 (G): C 174.014 174.014 174.227 -0.213 RESID 14 (G): CA 45.600 45.600 44.772 0.828 RESID 14 (G): H 8.456 8.456 7.960 0.496 RESID 15 (D): N 120.427 120.427 119.431 0.996 RESID 15 (D): HA 4.544 4.544 4.457 0.087 RESID 15 (D): C 176.810 176.810 176.135 0.675 RESID 15 (D): CA 54.389 54.389 55.283 -0.894 RESID 15 (D): CB 41.153 41.153 40.951 0.202 RESID 15 (D): H 8.207 8.207 8.641 -0.434 RESID 16 (K): N 121.257 121.257 122.913 -1.656 RESID 16 (K): HA 4.269 4.269 4.486 -0.217 RESID 16 (K): C 176.470 176.470 175.535 0.935 RESID 16 (K): CA 56.579 56.579 55.286 1.292 RESID 16 (K): CB 29.470 29.470 33.946 -4.476 RESID 16 (K): H 8.302 8.302 8.113 0.189 RESID 17 (K): N 122.205 122.205 120.299 1.906 RESID 17 (K): HA 4.267 4.267 4.477 -0.210 RESID 17 (K): C 176.837 176.837 176.279 0.558 RESID 17 (K): CA 56.177 56.177 55.783 0.394 RESID 17 (K): CB 32.684 32.684 33.159 -0.475 RESID 17 (K): H 8.383 8.383 8.367 0.016 RESID 18 (E): N 121.859 121.859 119.498 2.361 RESID 18 (E): HA 4.252 4.252 4.314 -0.062 RESID 18 (E): C 176.964 176.964 176.275 0.689 RESID 18 (E): CA 57.094 57.094 56.062 1.032 RESID 18 (E): CB 30.261 30.261 30.390 -0.129 RESID 18 (E): H 8.497 8.497 8.427 0.070 RESID 19 (G): N 109.716 109.716 107.419 2.297 RESID 19 (G): C 173.520 173.520 174.049 -0.529 RESID 19 (G): CA 45.386 45.386 44.624 0.762 RESID 19 (G): H 8.447 8.447 8.612 -0.165 RESID 20 (E): N 119.640 119.640 117.151 2.489 RESID 20 (E): HA 4.255 4.255 4.009 0.246 RESID 20 (E): C 175.453 175.453 174.807 0.646 RESID 20 (E): CA 56.726 56.726 57.592 -0.866 RESID 20 (E): CB 30.806 30.806 28.590 2.216 RESID 20 (E): H 8.227 8.227 8.587 -0.360 RESID 21 (Y): N 119.301 119.301 113.717 5.584 RESID 21 (Y): HA 5.083 5.083 5.318 -0.235 RESID 21 (Y): C 175.805 175.805 174.181 1.624 RESID 21 (Y): CA 57.427 57.427 55.975 1.452 RESID 21 (Y): CB 41.620 41.620 40.574 1.046 RESID 21 (Y): H 8.367 8.367 7.245 1.122 RESID 22 (I): N 116.642 116.642 115.258 1.384 RESID 22 (I): HA 4.787 4.787 4.587 0.200 RESID 22 (I): C 173.467 173.467 174.254 -0.787 RESID 22 (I): CA 59.685 59.685 59.192 0.493 RESID 22 (I): CB 42.383 42.383 41.505 0.878 RESID 22 (I): H 9.151 9.151 9.077 0.074 RESID 23 (K): N 124.306 124.306 119.491 4.815 RESID 23 (K): HA 5.289 5.289 5.265 0.024 RESID 23 (K): C 175.553 175.553 175.450 0.103 RESID 23 (K): CA 55.629 55.629 55.166 0.463 RESID 23 (K): CB 33.744 33.744 34.470 -0.726 RESID 23 (K): H 8.623 8.623 8.278 0.345 RESID 24 (L): N 124.177 124.177 121.621 2.556 RESID 24 (L): HA 4.974 4.974 5.095 -0.121 RESID 24 (L): C 175.910 175.910 174.508 1.402 RESID 24 (L): CA 52.835 52.835 54.047 -1.212 RESID 24 (L): CB 46.661 46.661 47.095 -0.434 RESID 24 (L): H 8.940 8.940 8.778 0.162 RESID 25 (K): N 120.635 120.635 120.458 0.177 RESID 25 (K): HA 4.714 4.714 4.830 -0.116 RESID 25 (K): C 174.125 174.125 174.208 -0.083 RESID 25 (K): CA 55.122 55.122 53.515 1.607 RESID 25 (K): CB 34.919 34.919 36.301 -1.382 RESID 25 (K): H 8.621 8.621 8.596 0.025 RESID 26 (V): N 124.130 124.130 124.932 -0.802 RESID 26 (V): HA 5.043 5.043 4.719 0.324 RESID 26 (V): C 176.195 176.195 174.590 1.605 RESID 26 (V): CA 61.193 61.193 60.453 0.740 RESID 26 (V): CB 32.270 32.270 35.771 -3.501 RESID 26 (V): H 9.113 9.113 8.685 0.428 RESID 27 (I): N 128.245 128.245 127.022 1.223 RESID 27 (I): HA 5.012 5.012 4.543 0.469 RESID 27 (I): C 175.976 175.976 175.241 0.735 RESID 27 (I): CA 59.910 59.910 58.581 1.329 RESID 27 (I): CB 39.851 39.851 37.721 2.130 RESID 27 (I): H 9.063 9.063 8.409 0.654 RESID 28 (G): N 113.332 113.332 112.347 0.985 RESID 28 (G): C 175.505 175.505 175.429 0.076 RESID 28 (G): CA 43.958 43.958 43.635 0.323 RESID 28 (G): H 8.485 8.485 8.198 0.287 RESID 29 (Q): N 120.493 120.493 119.601 0.892 RESID 29 (Q): HA 4.113 4.113 3.985 0.128 RESID 29 (Q): C 176.003 176.003 176.825 -0.822 RESID 29 (Q): CA 57.808 57.808 57.822 -0.014 RESID 29 (Q): CB 28.735 28.735 28.249 0.486 RESID 29 (Q): H 8.768 8.768 8.859 -0.091 RESID 30 (D): N 118.342 118.342 117.171 1.171 RESID 30 (D): HA 4.537 4.537 4.564 -0.026 RESID 30 (D): C 176.461 176.461 176.068 0.393 RESID 30 (D): CA 53.271 53.271 54.005 -0.734 RESID 30 (D): CB 39.867 39.867 40.776 -0.909 RESID 30 (D): H 8.335 8.335 8.281 0.054 RESID 31 (S): N 111.069 111.069 112.702 -1.633 RESID 31 (S): HA 4.044 4.044 4.155 -0.112 RESID 31 (S): C 173.554 173.554 173.158 0.396 RESID 31 (S): CA 60.529 60.529 59.039 1.490 RESID 31 (S): CB 62.268 62.268 62.113 0.155 RESID 31 (S): H 7.997 7.997 7.948 0.049 RESID 32 (S): N 117.489 117.489 116.582 0.907 RESID 32 (S): HA 4.380 4.380 4.433 -0.053 RESID 32 (S): C 173.550 173.550 174.402 -0.852 RESID 32 (S): CA 58.590 58.590 58.534 0.056 RESID 32 (S): CB 64.008 64.008 63.523 0.485 RESID 32 (S): H 8.081 8.081 7.959 0.122 RESID 33 (E): N 121.738 121.738 129.037 -7.299 RESID 33 (E): HA 5.131 5.131 5.107 0.024 RESID 33 (E): C 175.317 175.317 175.888 -0.571 RESID 33 (E): CA 55.212 55.212 55.674 -0.462 RESID 33 (E): CB 32.596 32.596 30.391 2.205 RESID 33 (E): H 8.616 8.616 8.617 -0.001 RESID 34 (I): N 124.389 124.389 125.015 -0.626 RESID 34 (I): HA 4.359 4.359 4.499 -0.140 RESID 34 (I): C 174.612 174.612 174.987 -0.375 RESID 34 (I): CA 60.266 60.266 59.432 0.834 RESID 34 (I): CB 40.906 40.906 39.856 1.050 RESID 34 (I): H 8.670 8.670 8.739 -0.069 RESID 35 (H): N 125.683 125.683 124.871 0.812 RESID 35 (H): HA 5.597 5.597 4.985 0.612 RESID 35 (H): C 174.902 174.902 174.529 0.373 RESID 35 (H): CA 54.765 54.765 54.130 0.635 RESID 35 (H): CB 32.411 32.411 32.437 -0.026 RESID 35 (H): H 8.699 8.699 8.679 0.020 RESID 36 (F): N 119.920 119.920 120.040 -0.120 RESID 36 (F): HA 4.949 4.949 5.055 -0.106 RESID 36 (F): C 174.000 174.000 173.700 0.300 RESID 36 (F): CA 57.003 57.003 55.981 1.022 RESID 36 (F): CB 44.431 44.431 41.422 3.009 RESID 36 (F): H 9.103 9.103 8.153 0.950 RESID 37 (K): N 123.747 123.747 121.900 1.847 RESID 37 (K): HA 4.294 4.294 5.131 -0.837 RESID 37 (K): C 176.145 176.145 175.375 0.770 RESID 37 (K): CA 55.448 55.448 55.452 -0.004 RESID 37 (K): CB 33.467 33.467 34.002 -0.535 RESID 37 (K): H 8.787 8.787 8.490 0.297 RESID 38 (V): N 119.736 119.736 118.882 0.854 RESID 38 (V): HA 4.957 4.957 4.515 0.442 RESID 38 (V): C 174.245 174.245 174.092 0.153 RESID 38 (V): CA 58.935 58.935 59.082 -0.147 RESID 38 (V): CB 35.429 35.429 36.081 -0.652 RESID 38 (V): H 9.138 9.138 8.796 0.342 RESID 39 (K): N 122.359 122.359 120.990 1.369 RESID 39 (K): HA 3.837 3.837 4.514 -0.677 RESID 39 (K): C 179.383 179.383 177.733 1.650 RESID 39 (K): CA 56.814 56.814 56.060 0.754 RESID 39 (K): CB 30.576 30.576 34.055 -3.479 RESID 39 (K): H 8.611 8.611 8.404 0.207 RESID 40 (M): N 119.929 119.929 120.219 -0.290 RESID 40 (M): HA 4.103 4.103 4.362 -0.259 RESID 40 (M): C 176.546 176.546 177.089 -0.543 RESID 40 (M): CA 57.320 57.320 58.795 -1.475 RESID 40 (M): CB 30.903 30.903 32.751 -1.848 RESID 40 (M): H 8.562 8.562 9.182 -0.620 RESID 41 (T): N 100.263 100.263 109.664 -9.401 RESID 41 (T): HA 4.349 4.349 4.310 0.039 RESID 41 (T): C 174.506 174.506 174.466 0.040 RESID 41 (T): CA 60.147 60.147 61.637 -1.490 RESID 41 (T): CB 68.836 68.836 68.303 0.533 RESID 41 (T): H 6.974 6.974 8.016 -1.042 RESID 42 (T): N 120.616 120.616 116.097 4.519 RESID 42 (T): HA 4.187 4.187 4.337 -0.150 RESID 42 (T): C 174.052 174.052 172.662 1.390 RESID 42 (T): CA 63.153 63.153 60.517 2.636 RESID 42 (T): CB 69.645 69.645 71.264 -1.619 RESID 42 (T): H 7.192 7.192 7.215 -0.023 RESID 43 (H): N 126.236 126.236 120.208 6.028 RESID 43 (H): HA 4.411 4.411 4.675 -0.264 RESID 43 (H): C 178.431 178.431 176.312 2.119 RESID 43 (H): CA 57.366 57.366 55.307 2.059 RESID 43 (H): CB 30.155 30.155 31.123 -0.968 RESID 43 (H): H 8.807 8.807 8.434 0.373 RESID 44 (L): N 124.757 124.757 124.617 0.140 RESID 44 (L): HA 3.983 3.983 4.067 -0.084 RESID 44 (L): C 177.051 177.051 178.103 -1.052 RESID 44 (L): CA 58.790 58.790 56.410 2.380 RESID 44 (L): CB 41.240 41.240 40.839 0.401 RESID 44 (L): H 9.349 9.349 9.092 0.257 RESID 45 (K): N 121.424 121.424 119.174 2.250 RESID 45 (K): HA 3.584 3.584 3.989 -0.405 RESID 45 (K): C 176.867 176.867 178.720 -1.853 RESID 45 (K): CA 60.662 60.662 59.164 1.498 RESID 45 (K): CB 33.389 33.389 31.301 2.088 RESID 45 (K): H 8.543 8.543 7.675 0.868 RESID 46 (K): N 114.033 114.033 119.313 -5.280 RESID 46 (K): HA 4.087 4.087 3.995 0.092 RESID 46 (K): C 178.977 178.977 178.449 0.528 RESID 46 (K): CA 58.615 58.615 59.249 -0.634 RESID 46 (K): CB 31.643 31.643 32.161 -0.518 RESID 46 (K): H 7.517 7.517 7.396 0.121 RESID 47 (L): N 121.871 121.871 121.724 0.147 RESID 47 (L): HA 3.660 3.660 3.649 0.011 RESID 47 (L): C 177.575 177.575 178.138 -0.563 RESID 47 (L): CA 58.514 58.514 58.310 0.203 RESID 47 (L): CB 41.890 41.890 41.748 0.142 RESID 47 (L): H 6.739 6.739 7.619 -0.880 RESID 48 (K): N 118.246 118.246 118.265 -0.019 RESID 48 (K): HA 3.081 3.081 4.099 -1.018 RESID 48 (K): C 178.700 178.700 178.828 -0.128 RESID 48 (K): CA 59.712 59.712 60.399 -0.687 RESID 48 (K): CB 32.411 32.411 31.981 0.430 RESID 48 (K): H 7.556 7.556 8.521 -0.965 RESID 49 (E): N 118.092 118.092 118.423 -0.331 RESID 49 (E): HA 3.973 3.973 3.965 0.008 RESID 49 (E): C 179.453 179.453 178.857 0.596 RESID 49 (E): CA 59.627 59.627 58.948 0.679 RESID 49 (E): CB 30.120 30.120 28.473 1.647 RESID 49 (E): H 8.500 8.500 8.001 0.499 RESID 50 (S): N 115.646 115.646 117.177 -1.531 RESID 50 (S): HA 4.260 4.260 4.230 0.030 RESID 50 (S): C 177.171 177.171 176.644 0.527 RESID 50 (S): CA 61.947 61.947 61.609 0.338 RESID 50 (S): CB 63.258 63.258 63.023 0.235 RESID 50 (S): H 7.966 7.966 8.371 -0.405 RESID 51 (Y): N 122.610 122.610 120.039 2.571 RESID 51 (Y): HA 4.026 4.026 4.445 -0.419 RESID 51 (Y): C 177.374 177.374 177.132 0.242 RESID 51 (Y): CA 63.608 63.608 59.735 3.873 RESID 51 (Y): CB 38.618 38.618 37.581 1.037 RESID 51 (Y): H 8.833 8.833 8.159 0.674 RESID 52 (C): N 117.395 117.395 119.701 -2.306 RESID 52 (C): HA 3.915 3.915 3.752 0.163 RESID 52 (C): C 177.182 177.182 176.938 0.244 RESID 52 (C): CA 65.108 65.108 64.263 0.845 RESID 52 (C): CB 26.151 26.151 26.843 -0.692 RESID 52 (C): H 8.676 8.676 7.556 1.120 RESID 53 (Q): N 119.196 119.196 118.573 0.623 RESID 53 (Q): HA 4.109 4.109 4.004 0.105 RESID 53 (Q): C 179.105 179.105 178.231 0.874 RESID 53 (Q): CA 58.973 58.973 58.373 0.600 RESID 53 (Q): CB 28.211 28.211 27.952 0.259 RESID 53 (Q): H 8.322 8.322 8.082 0.240 RESID 54 (R): N 120.139 120.139 118.813 1.326 RESID 54 (R): HA 4.018 4.018 4.172 -0.154 RESID 54 (R): C 178.300 178.300 178.110 0.190 RESID 54 (R): CA 58.552 58.552 58.239 0.313 RESID 54 (R): CB 29.669 29.669 29.957 -0.288 RESID 54 (R): H 8.011 8.011 7.760 0.251 RESID 55 (Q): N 114.160 114.160 116.500 -2.340 RESID 55 (Q): HA 4.251 4.251 4.385 -0.134 RESID 55 (Q): C 176.410 176.410 176.926 -0.516 RESID 55 (Q): CA 55.119 55.119 56.438 -1.319 RESID 55 (Q): CB 29.424 29.424 29.738 -0.314 RESID 55 (Q): H 7.806 7.806 7.521 0.285 RESID 56 (G): N 109.749 109.749 108.414 1.335 RESID 56 (G): C 174.908 174.908 174.024 0.884 RESID 56 (G): CA 46.658 46.658 45.461 1.197 RESID 56 (G): H 7.932 7.932 7.866 0.066 RESID 57 (V): N 111.990 111.990 116.595 -4.605 RESID 57 (V): HA 4.941 4.941 4.711 0.230 RESID 57 (V): CA 57.534 57.534 58.639 -1.105 RESID 57 (V): CB 32.697 32.697 33.406 -0.709 RESID 57 (V): H 7.651 7.651 7.677 -0.026 RESID 58 (P): HA 4.528 4.528 4.642 -0.114 RESID 58 (P): C 179.169 179.169 177.174 1.995 RESID 58 (P): CA 62.211 62.211 62.939 -0.728 RESID 58 (P): CB 32.543 32.543 32.581 -0.038 RESID 59 (M): N 124.522 124.522 119.054 5.468 RESID 59 (M): HA 4.703 4.703 4.232 0.471 RESID 59 (M): C 177.459 177.459 176.119 1.340 RESID 59 (M): CA 58.247 58.247 57.870 0.377 RESID 59 (M): CB 32.795 32.795 32.505 0.290 RESID 59 (M): H 9.002 9.002 8.536 0.466 RESID 60 (N): N 113.185 113.185 111.906 1.279 RESID 60 (N): HA 4.673 4.673 4.631 0.042 RESID 60 (N): C 175.674 175.674 175.757 -0.083 RESID 60 (N): CA 53.935 53.935 54.063 -0.128 RESID 60 (N): CB 37.217 37.217 38.336 -1.119 RESID 60 (N): H 8.424 8.424 8.141 0.283 RESID 61 (S): N 113.092 113.092 114.618 -1.526 RESID 61 (S): HA 4.500 4.500 4.611 -0.111 RESID 61 (S): C 173.455 173.455 173.276 0.179 RESID 61 (S): CA 59.609 59.609 59.840 -0.231 RESID 61 (S): CB 64.812 64.812 64.824 -0.012 RESID 61 (S): H 7.931 7.931 7.678 0.253 RESID 62 (L): N 120.961 120.961 117.401 3.560 RESID 62 (L): HA 5.109 5.109 4.975 0.134 RESID 62 (L): C 175.588 175.588 175.482 0.106 RESID 62 (L): CA 53.575 53.575 52.867 0.708 RESID 62 (L): CB 46.262 46.262 44.776 1.486 RESID 62 (L): H 7.265 7.265 7.139 0.126 RESID 63 (R): N 120.142 120.142 119.911 0.231 RESID 63 (R): HA 4.668 4.668 4.396 0.272 RESID 63 (R): C 172.784 172.784 175.064 -2.280 RESID 63 (R): CA 54.488 54.488 54.135 0.353 RESID 63 (R): CB 33.111 33.111 31.445 1.666 RESID 63 (R): H 8.993 8.993 8.914 0.079 RESID 64 (F): N 122.537 122.537 122.656 -0.119 RESID 64 (F): HA 4.959 4.959 5.475 -0.516 RESID 64 (F): C 174.150 174.150 174.352 -0.202 RESID 64 (F): CA 56.347 56.347 54.782 1.565 RESID 64 (F): CB 40.762 40.762 39.321 1.441 RESID 64 (F): H 8.923 8.923 8.070 0.853 RESID 65 (L): N 124.212 124.212 120.182 4.030 RESID 65 (L): HA 5.290 5.290 5.734 -0.444 RESID 65 (L): C 175.903 175.903 174.407 1.496 RESID 65 (L): CA 53.729 53.729 53.499 0.230 RESID 65 (L): CB 46.385 46.385 46.263 0.122 RESID 65 (L): H 9.738 9.738 9.174 0.564 RESID 66 (F): N 119.384 119.384 121.576 -2.192 RESID 66 (F): HA 5.202 5.202 4.996 0.206 RESID 66 (F): C 175.017 175.017 174.767 0.250 RESID 66 (F): CA 56.291 56.291 57.309 -1.018 RESID 66 (F): CB 41.700 41.700 42.726 -1.026 RESID 66 (F): H 8.968 8.968 9.050 -0.082 RESID 67 (E): N 129.196 129.196 124.664 4.532 RESID 67 (E): HA 3.540 3.540 3.603 -0.063 RESID 67 (E): C 176.778 176.778 176.149 0.629 RESID 67 (E): CA 56.769 56.769 56.826 -0.057 RESID 67 (E): CB 26.897 26.897 27.402 -0.505 RESID 67 (E): H 9.381 9.381 8.760 0.621 RESID 68 (G): N 103.263 103.263 105.282 -2.019 RESID 68 (G): C 173.651 173.651 173.160 0.491 RESID 68 (G): CA 45.476 45.476 44.903 0.573 RESID 68 (G): H 8.858 8.858 8.258 0.600 RESID 69 (Q): N 120.732 120.732 118.534 2.198 RESID 69 (Q): HA 4.589 4.589 4.704 -0.115 RESID 69 (Q): C 175.204 175.204 174.570 0.634 RESID 69 (Q): CA 53.776 53.776 54.174 -0.398 RESID 69 (Q): CB 30.660 30.660 31.990 -1.330 RESID 69 (Q): H 7.996 7.996 8.082 -0.086 RESID 70 (R): N 125.102 125.102 124.887 0.215 RESID 70 (R): HA 4.395 4.395 4.734 -0.339 RESID 70 (R): C 177.004 177.004 175.441 1.563 RESID 70 (R): CA 57.305 57.305 55.628 1.677 RESID 70 (R): CB 30.511 30.511 31.009 -0.498 RESID 70 (R): H 8.823 8.823 8.753 0.070 RESID 71 (I): N 126.949 126.949 123.039 3.910 RESID 71 (I): HA 4.477 4.477 4.532 -0.055 RESID 71 (I): C 176.145 176.145 175.009 1.136 RESID 71 (I): CA 61.337 61.337 59.373 1.964 RESID 71 (I): CB 39.067 39.067 36.292 2.775 RESID 71 (I): H 9.020 9.020 8.724 0.296 RESID 72 (A): N 139.307 139.307 130.502 8.805 RESID 72 (A): HA 4.334 4.334 4.280 0.054 RESID 72 (A): C 177.973 177.973 178.278 -0.305 RESID 72 (A): CA 50.785 50.785 50.302 0.483 RESID 72 (A): CB 18.407 18.407 20.191 -1.784 RESID 72 (A): H 10.910 10.910 8.000 2.910 RESID 73 (D): N 120.493 120.493 119.249 1.244 RESID 73 (D): HA 3.823 3.823 4.277 -0.454 RESID 73 (D): C 176.104 176.104 176.525 -0.421 RESID 73 (D): CA 57.113 57.113 56.827 0.286 RESID 73 (D): CB 40.032 40.032 40.761 -0.729 RESID 73 (D): H 8.770 8.770 8.623 0.147 RESID 74 (N): N 109.526 109.526 114.627 -5.101 RESID 74 (N): HA 4.245 4.245 4.136 0.109 RESID 74 (N): C 176.050 176.050 174.665 1.385 RESID 74 (N): CA 52.073 52.073 52.508 -0.435 RESID 74 (N): CB 37.343 37.343 38.593 -1.250 RESID 74 (N): H 7.738 7.738 8.163 -0.425 RESID 75 (H): N 119.821 119.821 120.746 -0.925 RESID 75 (H): HA 4.908 4.908 4.627 0.281 RESID 75 (H): C 175.680 175.680 174.144 1.536 RESID 75 (H): CA 56.606 56.606 55.873 0.733 RESID 75 (H): CB 33.549 33.549 31.165 2.384 RESID 75 (H): H 7.149 7.149 7.512 -0.363 RESID 76 (T): N 108.304 108.304 114.760 -6.456 RESID 76 (T): HA 5.197 5.197 5.304 -0.107 RESID 76 (T): CA 57.594 57.594 57.721 -0.126 RESID 76 (T): CB 70.033 70.033 71.076 -1.043 RESID 76 (T): H 7.303 7.303 8.340 -1.037 RESID 77 (P): HA 4.241 4.241 4.133 0.108 RESID 77 (P): C 178.445 178.445 177.946 0.499 RESID 77 (P): CA 65.724 65.724 65.224 0.500 RESID 77 (P): CB 32.479 32.479 31.871 0.608 RESID 78 (K): N 115.329 115.329 116.304 -0.975 RESID 78 (K): HA 3.956 3.956 4.070 -0.114 RESID 78 (K): C 179.328 179.328 178.828 0.500 RESID 78 (K): CA 59.012 59.012 59.123 -0.111 RESID 78 (K): CB 32.845 32.845 31.626 1.219 RESID 78 (K): H 8.073 8.073 7.590 0.483 RESID 79 (E): N 120.840 120.840 119.459 1.381 RESID 79 (E): HA 3.957 3.957 4.136 -0.179 RESID 79 (E): C 178.566 178.566 178.397 0.169 RESID 79 (E): CA 58.790 58.790 58.485 0.305 RESID 79 (E): CB 30.290 30.290 29.552 0.738 RESID 79 (E): H 7.978 7.978 7.602 0.376 RESID 80 (L): N 115.072 115.072 117.633 -2.561 RESID 80 (L): HA 4.222 4.222 4.374 -0.152 RESID 80 (L): C 176.602 176.602 177.423 -0.821 RESID 80 (L): CA 54.613 54.613 54.908 -0.295 RESID 80 (L): CB 42.453 42.453 41.815 0.638 RESID 80 (L): H 7.486 7.486 7.930 -0.444 RESID 81 (G): N 108.019 108.019 107.008 1.011 RESID 81 (G): C 175.390 175.390 174.337 1.053 RESID 81 (G): CA 46.622 46.622 45.348 1.274 RESID 81 (G): H 7.644 7.644 7.403 0.241 RESID 82 (M): N 117.606 117.606 118.633 -1.027 RESID 82 (M): HA 4.185 4.185 5.104 -0.919 RESID 82 (M): C 174.482 174.482 175.339 -0.857 RESID 82 (M): CA 57.019 57.019 55.194 1.825 RESID 82 (M): CB 34.089 34.089 35.332 -1.243 RESID 82 (M): H 7.628 7.628 8.149 -0.521 RESID 83 (E): N 120.980 120.980 117.989 2.991 RESID 83 (E): HA 4.457 4.457 4.781 -0.324 RESID 83 (E): C 174.297 174.297 175.523 -1.226 RESID 83 (E): CA 53.875 53.875 54.208 -0.333 RESID 83 (E): CB 33.937 33.937 32.301 1.636 RESID 83 (E): H 9.314 9.314 8.166 1.148 RESID 84 (E): N 119.063 119.063 120.506 -1.443 RESID 84 (E): HA 4.199 4.199 4.158 0.041 RESID 84 (E): C 177.527 177.527 176.481 1.046 RESID 84 (E): CA 58.549 58.549 57.085 1.464 RESID 84 (E): CB 29.993 29.993 29.371 0.622 RESID 84 (E): H 8.341 8.341 8.537 -0.196 RESID 85 (E): N 118.840 118.840 117.352 1.488 RESID 85 (E): HA 3.645 3.645 3.902 -0.257 RESID 85 (E): C 175.047 175.047 175.635 -0.588 RESID 85 (E): CA 58.846 58.846 58.157 0.689 RESID 85 (E): CB 26.691 26.691 28.371 -1.680 RESID 85 (E): H 9.357 9.357 9.066 0.291 RESID 86 (D): N 120.217 120.217 120.475 -0.258 RESID 86 (D): HA 4.880 4.880 4.547 0.333 RESID 86 (D): C 174.417 174.417 174.666 -0.249 RESID 86 (D): CA 55.822 55.822 55.394 0.428 RESID 86 (D): CB 41.926 41.926 42.179 -0.254 RESID 86 (D): H 8.155 8.155 7.664 0.491 RESID 87 (V): N 116.641 116.641 120.755 -4.114 RESID 87 (V): HA 4.924 4.924 5.153 -0.229 RESID 87 (V): C 176.064 176.064 174.682 1.382 RESID 87 (V): CA 61.311 61.311 60.138 1.173 RESID 87 (V): CB 35.067 35.067 34.955 0.112 RESID 87 (V): H 8.191 8.191 8.243 -0.052 RESID 88 (I): N 127.353 127.353 125.988 1.365 RESID 88 (I): HA 4.845 4.845 4.649 0.196 RESID 88 (I): C 174.967 174.967 173.895 1.072 RESID 88 (I): CA 59.381 59.381 59.817 -0.436 RESID 88 (I): CB 40.984 40.984 41.133 -0.149 RESID 88 (I): H 9.165 9.165 9.045 0.120 RESID 89 (E): N 125.851 125.851 123.257 2.594 RESID 89 (E): HA 4.820 4.820 4.727 0.093 RESID 89 (E): C 175.262 175.262 174.857 0.405 RESID 89 (E): CA 55.158 55.158 54.674 0.484 RESID 89 (E): CB 33.359 33.359 32.319 1.040 RESID 89 (E): H 8.858 8.858 8.560 0.298 RESID 90 (V): N 119.735 119.735 125.645 -5.910 RESID 90 (V): HA 4.817 4.817 5.426 -0.609 RESID 90 (V): C 174.870 174.870 174.583 0.287 RESID 90 (V): CA 59.412 59.412 60.428 -1.016 RESID 90 (V): CB 34.031 34.031 34.703 -0.672 RESID 90 (V): H 7.770 7.770 8.082 -0.312 RESID 91 (Y): N 124.243 124.243 124.808 -0.565 RESID 91 (Y): HA 4.621 4.621 4.728 -0.107 RESID 91 (Y): C 174.588 174.588 174.425 0.163 RESID 91 (Y): CA 56.018 56.018 57.079 -1.061 RESID 91 (Y): CB 42.641 42.641 42.142 0.499 RESID 91 (Y): H 8.540 8.540 9.186 -0.646 RESID 92 (Q): N 120.784 120.784 120.747 0.037 RESID 92 (Q): HA 4.529 4.529 4.566 -0.037 RESID 92 (Q): C 176.679 176.679 175.578 1.101 RESID 92 (Q): CA 56.135 56.135 55.167 0.968 RESID 92 (Q): CB 29.342 29.342 29.832 -0.490 RESID 92 (Q): H 8.726 8.726 8.789 -0.063 RESID 93 (E): N 125.131 125.131 124.877 0.254 RESID 93 (E): HA 4.364 4.364 4.525 -0.161 RESID 93 (E): C 176.244 176.244 176.459 -0.215 RESID 93 (E): CA 56.111 56.111 55.749 0.362 RESID 93 (E): CB 30.517 30.517 30.108 0.409 RESID 93 (E): H 8.419 8.419 8.930 -0.511 RESID 94 (Q): N 122.912 122.912 119.700 3.212 RESID 94 (Q): HA 4.439 4.439 4.203 0.236 RESID 94 (Q): C 176.135 176.135 176.377 -0.242 RESID 94 (Q): CA 55.585 55.585 56.855 -1.270 RESID 94 (Q): CB 29.513 29.513 29.414 0.099 RESID 94 (Q): H 8.780 8.780 8.065 0.715 RESID 95 (T): N 116.094 116.094 111.041 5.053 RESID 95 (T): HA 4.294 4.294 4.486 -0.192 RESID 95 (T): C 175.136 175.136 173.714 1.422 RESID 95 (T): CA 61.971 61.971 61.309 0.662 RESID 95 (T): CB 69.829 69.829 69.427 0.403 RESID 95 (T): H 8.392 8.392 8.033 0.359 RESID 96 (G): N 111.858 111.858 110.696 1.162 RESID 96 (G): C 173.704 173.704 174.725 -1.021 RESID 96 (G): CA 45.424 45.424 45.489 -0.065 RESID 96 (G): H 8.508 8.508 9.316 -0.808 N HA C CA CB H RESID 3 (D): 3.499 -0.152 -0.493 0.407 -0.228 0.253 RESID 4 (Q): 1.131 -0.008 0.023 -0.935 0.098 0.073 RESID 5 (E): 1.811 -0.101 0.613 0.723 -0.042 0.293 RESID 6 (A): -0.131 -0.055 -0.068 0.265 0.013 0.017 RESID 7 (K): -2.453 -0.148 ----- 0.883 -0.205 0.155 RESID 8 (P): ----- 0.037 0.626 -0.470 0.561 ----- RESID 9 (S): -0.684 -0.075 -0.393 0.280 0.291 0.147 RESID 10 (T): -3.854 0.051 1.686 -0.703 -0.014 0.573 RESID 11 (E): -2.178 -0.177 0.223 1.085 -1.684 -0.187 RESID 12 (D): -0.793 -0.322 -0.271 0.509 0.043 -0.180 RESID 13 (L): 0.767 0.090 -0.201 -0.864 -0.312 0.134 RESID 14 (G): 2.131 ----- -0.213 0.828 ----- 0.496 RESID 15 (D): 0.996 0.087 0.675 -0.894 0.202 -0.434 RESID 16 (K): -1.656 -0.217 0.935 1.292 -4.476 0.189 RESID 17 (K): 1.906 -0.210 0.558 0.394 -0.475 0.016 RESID 18 (E): 2.361 -0.062 0.689 1.032 -0.129 0.070 RESID 19 (G): 2.297 ----- -0.529 0.762 ----- -0.165 RESID 20 (E): 2.489 0.246 0.646 -0.866 2.216 -0.360 RESID 21 (Y): 5.584 -0.235 1.624 1.452 1.046 1.122 RESID 22 (I): 1.384 0.200 -0.787 0.493 0.878 0.074 RESID 23 (K): 4.815 0.024 0.103 0.463 -0.726 0.345 RESID 24 (L): 2.556 -0.121 1.402 -1.212 -0.434 0.162 RESID 25 (K): 0.177 -0.116 -0.083 1.607 -1.382 0.025 RESID 26 (V): -0.802 0.324 1.605 0.740 -3.501 0.428 RESID 27 (I): 1.223 0.469 0.735 1.329 2.130 0.654 RESID 28 (G): 0.985 ----- 0.076 0.323 ----- 0.287 RESID 29 (Q): 0.892 0.128 -0.822 -0.014 0.486 -0.091 RESID 30 (D): 1.171 -0.026 0.393 -0.734 -0.909 0.054 RESID 31 (S): -1.633 -0.112 0.396 1.490 0.155 0.049 RESID 32 (S): 0.907 -0.053 -0.852 0.056 0.485 0.122 RESID 33 (E): -7.299 0.024 -0.571 -0.462 2.205 -0.001 RESID 34 (I): -0.626 -0.140 -0.375 0.834 1.050 -0.069 RESID 35 (H): 0.812 0.612 0.373 0.635 -0.026 0.020 RESID 36 (F): -0.120 -0.106 0.300 1.022 3.009 0.950 RESID 37 (K): 1.847 -0.837 0.770 -0.004 -0.535 0.297 RESID 38 (V): 0.854 0.442 0.153 -0.147 -0.652 0.342 RESID 39 (K): 1.369 -0.677 1.650 0.754 -3.479 0.207 RESID 40 (M): -0.290 -0.259 -0.543 -1.475 -1.848 -0.620 RESID 41 (T): -9.401 0.039 0.040 -1.490 0.533 -1.042 RESID 42 (T): 4.519 -0.150 1.390 2.636 -1.619 -0.023 RESID 43 (H): 6.028 -0.264 2.119 2.059 -0.968 0.373 RESID 44 (L): 0.140 -0.084 -1.052 2.380 0.401 0.257 RESID 45 (K): 2.250 -0.405 -1.853 1.498 2.088 0.868 RESID 46 (K): -5.280 0.092 0.528 -0.634 -0.518 0.121 RESID 47 (L): 0.147 0.011 -0.563 0.203 0.142 -0.880 RESID 48 (K): -0.019 -1.018 -0.128 -0.687 0.430 -0.965 RESID 49 (E): -0.331 0.008 0.596 0.679 1.647 0.499 RESID 50 (S): -1.531 0.030 0.527 0.338 0.235 -0.405 RESID 51 (Y): 2.571 -0.419 0.242 3.873 1.037 0.674 RESID 52 (C): -2.306 0.163 0.244 0.845 -0.692 1.120 RESID 53 (Q): 0.623 0.105 0.874 0.600 0.259 0.240 RESID 54 (R): 1.326 -0.154 0.190 0.313 -0.288 0.251 RESID 55 (Q): -2.340 -0.134 -0.516 -1.319 -0.314 0.285 RESID 56 (G): 1.335 ----- 0.884 1.197 ----- 0.066 RESID 57 (V): -4.605 0.230 ----- -1.105 -0.709 -0.026 RESID 58 (P): ----- -0.114 1.995 -0.728 -0.038 ----- RESID 59 (M): 5.468 0.471 1.340 0.377 0.290 0.466 RESID 60 (N): 1.279 0.042 -0.083 -0.128 -1.119 0.283 RESID 61 (S): -1.526 -0.111 0.179 -0.231 -0.012 0.253 RESID 62 (L): 3.560 0.134 0.106 0.708 1.486 0.126 RESID 63 (R): 0.231 0.272 -2.280 0.353 1.666 0.079 RESID 64 (F): -0.119 -0.516 -0.202 1.565 1.441 0.853 RESID 65 (L): 4.030 -0.444 1.496 0.230 0.122 0.564 RESID 66 (F): -2.192 0.206 0.250 -1.018 -1.026 -0.082 RESID 67 (E): 4.532 -0.063 0.629 -0.057 -0.505 0.621 RESID 68 (G): -2.019 ----- 0.491 0.573 ----- 0.600 RESID 69 (Q): 2.198 -0.115 0.634 -0.398 -1.330 -0.086 RESID 70 (R): 0.215 -0.339 1.563 1.677 -0.498 0.070 RESID 71 (I): 3.910 -0.055 1.136 1.964 2.775 0.296 RESID 72 (A): 8.805 0.054 -0.305 0.483 -1.784 2.910 RESID 73 (D): 1.244 -0.454 -0.421 0.286 -0.729 0.147 RESID 74 (N): -5.101 0.109 1.385 -0.435 -1.250 -0.425 RESID 75 (H): -0.925 0.281 1.536 0.733 2.384 -0.363 RESID 76 (T): -6.456 -0.107 ----- -0.126 -1.043 -1.037 RESID 77 (P): ----- 0.108 0.499 0.500 0.608 ----- RESID 78 (K): -0.975 -0.114 0.500 -0.111 1.219 0.483 RESID 79 (E): 1.381 -0.179 0.169 0.305 0.738 0.376 RESID 80 (L): -2.561 -0.152 -0.821 -0.295 0.638 -0.444 RESID 81 (G): 1.011 ----- 1.053 1.274 ----- 0.241 RESID 82 (M): -1.027 -0.919 -0.857 1.825 -1.243 -0.521 RESID 83 (E): 2.991 -0.324 -1.226 -0.333 1.636 1.148 RESID 84 (E): -1.443 0.041 1.046 1.464 0.622 -0.196 RESID 85 (E): 1.488 -0.257 -0.588 0.689 -1.680 0.291 RESID 86 (D): -0.258 0.333 -0.249 0.428 -0.254 0.491 RESID 87 (V): -4.114 -0.229 1.382 1.173 0.112 -0.052 RESID 88 (I): 1.365 0.196 1.072 -0.436 -0.149 0.120 RESID 89 (E): 2.594 0.093 0.405 0.484 1.040 0.298 RESID 90 (V): -5.910 -0.609 0.287 -1.016 -0.672 -0.312 RESID 91 (Y): -0.565 -0.107 0.163 -1.061 0.499 -0.646 RESID 92 (Q): 0.037 -0.037 1.101 0.968 -0.490 -0.063 RESID 93 (E): 0.254 -0.161 -0.215 0.362 0.409 -0.511 RESID 94 (Q): 3.212 0.236 -0.242 -1.270 0.099 0.715 RESID 95 (T): 5.053 -0.192 1.422 0.662 0.403 0.359 RESID 96 (G): 1.162 ----- -1.021 -0.065 ----- -0.808 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 92 Average Difference: -0.384 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 102 Average Difference: 0.066 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 92 Average Difference: -0.293 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 95 Average Difference: -0.348 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 88 Average Difference: -0.004 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 92 Average Difference: -0.140 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 115.097 1.270 RESID 2 (S): HA 4.458 4.458 4.559 -0.101 RESID 2 (S): C 174.579 174.579 174.722 -0.143 RESID 2 (S): CA 58.539 58.539 58.438 0.102 RESID 2 (S): CB 63.940 63.940 64.112 -0.172 RESID 2 (S): H 8.127 8.127 8.034 0.093 RESID 3 (D): N 122.355 122.355 121.941 0.414 RESID 3 (D): HA 4.566 4.566 4.639 -0.073 RESID 3 (D): C 176.445 176.445 175.733 0.712 RESID 3 (D): CA 54.819 54.819 55.169 -0.350 RESID 3 (D): CB 40.939 40.939 41.293 -0.354 RESID 3 (D): H 8.360 8.360 8.591 -0.231 RESID 4 (Q): N 119.955 119.955 115.189 4.766 RESID 4 (Q): HA 4.262 4.262 4.425 -0.163 RESID 4 (Q): C 176.138 176.138 173.964 2.174 RESID 4 (Q): CA 55.933 55.933 55.237 0.696 RESID 4 (Q): CB 29.411 29.411 30.405 -0.994 RESID 4 (Q): H 8.250 8.250 7.510 0.740 RESID 5 (E): N 121.392 121.392 119.539 1.853 RESID 5 (E): HA 4.203 4.203 4.641 -0.438 RESID 5 (E): C 176.137 176.137 175.067 1.070 RESID 5 (E): CA 56.480 56.480 55.482 0.998 RESID 5 (E): CB 30.261 30.261 31.354 -1.093 RESID 5 (E): H 8.292 8.292 8.546 -0.254 RESID 6 (A): N 125.339 125.339 123.319 2.020 RESID 6 (A): HA 4.261 4.261 4.859 -0.598 RESID 6 (A): C 177.348 177.348 175.960 1.388 RESID 6 (A): CA 52.319 52.319 51.431 0.888 RESID 6 (A): CB 19.120 19.120 20.558 -1.438 RESID 6 (A): H 8.253 8.253 8.720 -0.467 RESID 7 (K): N 122.299 122.299 123.173 -0.874 RESID 7 (K): HA 4.573 4.573 4.710 -0.137 RESID 7 (K): CA 54.062 54.062 54.911 -0.849 RESID 7 (K): CB 32.588 32.588 32.485 0.103 RESID 7 (K): H 8.302 8.302 8.360 -0.058 RESID 8 (P): HA 4.425 4.425 4.460 -0.035 RESID 8 (P): C 177.020 177.020 176.617 0.403 RESID 8 (P): CA 63.029 63.029 62.503 0.526 RESID 8 (P): CB 32.158 32.158 32.183 -0.025 RESID 9 (S): N 116.888 116.888 115.022 1.866 RESID 9 (S): HA 4.479 4.479 4.610 -0.131 RESID 9 (S): C 174.261 174.261 174.902 -0.641 RESID 9 (S): CA 58.299 58.299 58.236 0.063 RESID 9 (S): CB 63.848 63.848 62.530 1.318 RESID 9 (S): H 8.596 8.596 8.278 0.318 RESID 10 (T): N 115.838 115.838 118.883 -3.045 RESID 10 (T): HA 4.334 4.334 3.994 0.340 RESID 10 (T): C 176.158 176.158 174.780 1.378 RESID 10 (T): CA 61.966 61.966 64.957 -2.991 RESID 10 (T): CB 69.581 69.581 69.000 0.581 RESID 10 (T): H 8.247 8.247 8.072 0.175 RESID 11 (E): N 122.975 122.975 121.155 1.820 RESID 11 (E): HA 4.237 4.237 4.448 -0.211 RESID 11 (E): C 175.920 175.920 175.114 0.806 RESID 11 (E): CA 56.779 56.779 55.860 0.919 RESID 11 (E): CB 29.869 29.869 30.956 -1.087 RESID 11 (E): H 8.355 8.355 8.242 0.113 RESID 12 (D): N 122.117 122.117 123.238 -1.121 RESID 12 (D): HA 4.562 4.562 4.797 -0.235 RESID 12 (D): C 176.402 176.402 175.349 1.053 RESID 12 (D): CA 54.224 54.224 53.400 0.824 RESID 12 (D): CB 41.161 41.161 42.511 -1.350 RESID 12 (D): H 8.411 8.411 8.428 -0.017 RESID 13 (L): N 123.695 123.695 122.730 0.965 RESID 13 (L): HA 4.306 4.306 4.586 -0.280 RESID 13 (L): C 178.231 178.231 177.625 0.606 RESID 13 (L): CA 55.384 55.384 54.366 1.018 RESID 13 (L): CB 42.132 42.132 43.651 -1.519 RESID 13 (L): H 8.391 8.391 8.441 -0.050 RESID 14 (G): N 108.928 108.928 109.057 -0.129 RESID 14 (G): C 174.014 174.014 174.494 -0.480 RESID 14 (G): CA 45.600 45.600 45.834 -0.234 RESID 14 (G): H 8.456 8.456 8.653 -0.197 RESID 15 (D): N 120.427 120.427 120.988 -0.561 RESID 15 (D): HA 4.544 4.544 4.778 -0.234 RESID 15 (D): C 176.810 176.810 174.779 2.031 RESID 15 (D): CA 54.389 54.389 53.429 0.959 RESID 15 (D): CB 41.153 41.153 41.211 -0.058 RESID 15 (D): H 8.207 8.207 8.113 0.094 RESID 16 (K): N 121.257 121.257 123.912 -2.655 RESID 16 (K): HA 4.269 4.269 4.653 -0.384 RESID 16 (K): C 176.470 176.470 175.618 0.852 RESID 16 (K): CA 56.579 56.579 55.622 0.957 RESID 16 (K): CB 29.470 29.470 33.896 -4.426 RESID 16 (K): H 8.302 8.302 8.590 -0.288 RESID 17 (K): N 122.205 122.205 121.813 0.392 RESID 17 (K): HA 4.267 4.267 4.569 -0.302 RESID 17 (K): C 176.837 176.837 174.319 2.518 RESID 17 (K): CA 56.177 56.177 56.041 0.136 RESID 17 (K): CB 32.684 32.684 33.765 -1.081 RESID 17 (K): H 8.383 8.383 8.550 -0.167 RESID 18 (E): N 121.859 121.859 119.615 2.244 RESID 18 (E): HA 4.252 4.252 4.607 -0.355 RESID 18 (E): C 176.964 176.964 174.974 1.990 RESID 18 (E): CA 57.094 57.094 55.872 1.222 RESID 18 (E): CB 30.261 30.261 31.652 -1.391 RESID 18 (E): H 8.497 8.497 8.567 -0.070 RESID 19 (G): N 109.716 109.716 108.203 1.513 RESID 19 (G): C 173.520 173.520 173.332 0.188 RESID 19 (G): CA 45.386 45.386 45.408 -0.022 RESID 19 (G): H 8.447 8.447 8.292 0.155 RESID 20 (E): N 119.640 119.640 116.483 3.157 RESID 20 (E): HA 4.255 4.255 3.969 0.286 RESID 20 (E): C 175.453 175.453 174.628 0.825 RESID 20 (E): CA 56.726 56.726 57.029 -0.303 RESID 20 (E): CB 30.806 30.806 28.737 2.069 RESID 20 (E): H 8.227 8.227 8.132 0.095 RESID 21 (Y): N 119.301 119.301 112.874 6.427 RESID 21 (Y): HA 5.083 5.083 5.389 -0.306 RESID 21 (Y): C 175.805 175.805 174.519 1.286 RESID 21 (Y): CA 57.427 57.427 55.291 2.135 RESID 21 (Y): CB 41.620 41.620 40.601 1.019 RESID 21 (Y): H 8.367 8.367 6.957 1.410 RESID 22 (I): N 116.642 116.642 114.664 1.978 RESID 22 (I): HA 4.787 4.787 4.777 0.010 RESID 22 (I): C 173.467 173.467 174.311 -0.844 RESID 22 (I): CA 59.685 59.685 58.569 1.116 RESID 22 (I): CB 42.383 42.383 41.448 0.935 RESID 22 (I): H 9.151 9.151 8.951 0.200 RESID 23 (K): N 124.306 124.306 120.246 4.060 RESID 23 (K): HA 5.289 5.289 5.154 0.135 RESID 23 (K): C 175.553 175.553 175.993 -0.440 RESID 23 (K): CA 55.629 55.629 55.689 -0.060 RESID 23 (K): CB 33.744 33.744 34.909 -1.165 RESID 23 (K): H 8.623 8.623 8.321 0.302 RESID 24 (L): N 124.177 124.177 121.590 2.587 RESID 24 (L): HA 4.974 4.974 5.100 -0.126 RESID 24 (L): C 175.910 175.910 174.387 1.523 RESID 24 (L): CA 52.835 52.835 54.133 -1.298 RESID 24 (L): CB 46.661 46.661 47.316 -0.655 RESID 24 (L): H 8.940 8.940 9.257 -0.317 RESID 25 (K): N 120.635 120.635 120.330 0.305 RESID 25 (K): HA 4.714 4.714 4.757 -0.043 RESID 25 (K): C 174.125 174.125 174.045 0.080 RESID 25 (K): CA 55.122 55.122 53.623 1.500 RESID 25 (K): CB 34.919 34.919 36.501 -1.581 RESID 25 (K): H 8.621 8.621 8.529 0.092 RESID 26 (V): N 124.130 124.130 124.772 -0.642 RESID 26 (V): HA 5.043 5.043 4.669 0.374 RESID 26 (V): C 176.195 176.195 174.301 1.894 RESID 26 (V): CA 61.193 61.193 60.500 0.693 RESID 26 (V): CB 32.270 32.270 35.777 -3.507 RESID 26 (V): H 9.113 9.113 8.688 0.425 RESID 27 (I): N 128.245 128.245 126.867 1.378 RESID 27 (I): HA 5.012 5.012 4.461 0.551 RESID 27 (I): C 175.976 175.976 175.034 0.942 RESID 27 (I): CA 59.910 59.910 58.560 1.350 RESID 27 (I): CB 39.851 39.851 37.547 2.304 RESID 27 (I): H 9.063 9.063 8.294 0.769 RESID 28 (G): N 113.332 113.332 112.519 0.813 RESID 28 (G): C 175.505 175.505 175.517 -0.012 RESID 28 (G): CA 43.958 43.958 43.622 0.336 RESID 28 (G): H 8.485 8.485 7.981 0.504 RESID 29 (Q): N 120.493 120.493 118.908 1.585 RESID 29 (Q): HA 4.113 4.113 3.974 0.139 RESID 29 (Q): C 176.003 176.003 176.584 -0.581 RESID 29 (Q): CA 57.808 57.808 57.922 -0.115 RESID 29 (Q): CB 28.735 28.735 28.381 0.354 RESID 29 (Q): H 8.768 8.768 8.837 -0.069 RESID 30 (D): N 118.342 118.342 117.972 0.370 RESID 30 (D): HA 4.537 4.537 4.687 -0.150 RESID 30 (D): C 176.461 176.461 175.764 0.697 RESID 30 (D): CA 53.271 53.271 53.640 -0.369 RESID 30 (D): CB 39.867 39.867 40.964 -1.097 RESID 30 (D): H 8.335 8.335 7.956 0.379 RESID 31 (S): N 111.069 111.069 113.122 -2.053 RESID 31 (S): HA 4.044 4.044 4.183 -0.139 RESID 31 (S): C 173.554 173.554 173.268 0.286 RESID 31 (S): CA 60.529 60.529 58.779 1.750 RESID 31 (S): CB 62.268 62.268 62.115 0.153 RESID 31 (S): H 7.997 7.997 8.108 -0.111 RESID 32 (S): N 117.489 117.489 116.399 1.090 RESID 32 (S): HA 4.380 4.380 4.384 -0.004 RESID 32 (S): C 173.550 173.550 174.319 -0.769 RESID 32 (S): CA 58.590 58.590 59.035 -0.445 RESID 32 (S): CB 64.008 64.008 62.592 1.416 RESID 32 (S): H 8.081 8.081 8.087 -0.006 RESID 33 (E): N 121.738 121.738 126.301 -4.563 RESID 33 (E): HA 5.131 5.131 4.916 0.215 RESID 33 (E): C 175.317 175.317 176.010 -0.693 RESID 33 (E): CA 55.212 55.212 55.914 -0.702 RESID 33 (E): CB 32.596 32.596 30.100 2.496 RESID 33 (E): H 8.616 8.616 8.056 0.560 RESID 34 (I): N 124.389 124.389 125.475 -1.086 RESID 34 (I): HA 4.359 4.359 4.472 -0.113 RESID 34 (I): C 174.612 174.612 175.019 -0.407 RESID 34 (I): CA 60.266 60.266 59.464 0.802 RESID 34 (I): CB 40.906 40.906 39.517 1.389 RESID 34 (I): H 8.670 8.670 8.432 0.238 RESID 35 (H): N 125.683 125.683 125.405 0.278 RESID 35 (H): HA 5.597 5.597 4.903 0.694 RESID 35 (H): C 174.902 174.902 174.516 0.386 RESID 35 (H): CA 54.765 54.765 54.057 0.708 RESID 35 (H): CB 32.411 32.411 32.251 0.160 RESID 35 (H): H 8.699 8.699 8.639 0.060 RESID 36 (F): N 119.920 119.920 121.280 -1.360 RESID 36 (F): HA 4.949 4.949 4.996 -0.047 RESID 36 (F): C 174.000 174.000 173.690 0.310 RESID 36 (F): CA 57.003 57.003 56.246 0.757 RESID 36 (F): CB 44.431 44.431 41.154 3.277 RESID 36 (F): H 9.103 9.103 8.447 0.656 RESID 37 (K): N 123.747 123.747 123.716 0.031 RESID 37 (K): HA 4.294 4.294 5.145 -0.851 RESID 37 (K): C 176.145 176.145 175.595 0.550 RESID 37 (K): CA 55.448 55.448 55.372 0.076 RESID 37 (K): CB 33.467 33.467 32.991 0.476 RESID 37 (K): H 8.787 8.787 8.494 0.293 RESID 38 (V): N 119.736 119.736 118.752 0.984 RESID 38 (V): HA 4.957 4.957 4.632 0.325 RESID 38 (V): C 174.245 174.245 174.598 -0.353 RESID 38 (V): CA 58.935 58.935 59.404 -0.469 RESID 38 (V): CB 35.429 35.429 35.496 -0.067 RESID 38 (V): H 9.138 9.138 8.656 0.482 RESID 39 (K): N 122.359 122.359 120.504 1.855 RESID 39 (K): HA 3.837 3.837 4.428 -0.591 RESID 39 (K): C 179.383 179.383 177.549 1.834 RESID 39 (K): CA 56.814 56.814 57.101 -0.287 RESID 39 (K): CB 30.576 30.576 33.112 -2.536 RESID 39 (K): H 8.611 8.611 8.435 0.176 RESID 40 (M): N 119.929 119.929 117.392 2.537 RESID 40 (M): HA 4.103 4.103 4.504 -0.401 RESID 40 (M): C 176.546 176.546 177.287 -0.741 RESID 40 (M): CA 57.320 57.320 58.190 -0.870 RESID 40 (M): CB 30.903 30.903 33.248 -2.345 RESID 40 (M): H 8.562 8.562 9.016 -0.454 RESID 41 (T): N 100.263 100.263 110.342 -10.079 RESID 41 (T): HA 4.349 4.349 4.328 0.021 RESID 41 (T): C 174.506 174.506 174.000 0.506 RESID 41 (T): CA 60.147 60.147 61.822 -1.675 RESID 41 (T): CB 68.836 68.836 68.470 0.366 RESID 41 (T): H 6.974 6.974 8.076 -1.102 RESID 42 (T): N 120.616 120.616 116.435 4.181 RESID 42 (T): HA 4.187 4.187 4.378 -0.191 RESID 42 (T): C 174.052 174.052 173.426 0.626 RESID 42 (T): CA 63.153 63.153 60.888 2.265 RESID 42 (T): CB 69.645 69.645 70.365 -0.720 RESID 42 (T): H 7.192 7.192 7.240 -0.048 RESID 43 (H): N 126.236 126.236 121.975 4.261 RESID 43 (H): HA 4.411 4.411 4.587 -0.176 RESID 43 (H): C 178.431 178.431 176.497 1.934 RESID 43 (H): CA 57.366 57.366 55.612 1.754 RESID 43 (H): CB 30.155 30.155 30.971 -0.816 RESID 43 (H): H 8.807 8.807 8.525 0.282 RESID 44 (L): N 124.757 124.757 124.692 0.065 RESID 44 (L): HA 3.983 3.983 4.058 -0.075 RESID 44 (L): C 177.051 177.051 178.120 -1.069 RESID 44 (L): CA 58.790 58.790 56.386 2.404 RESID 44 (L): CB 41.240 41.240 40.941 0.299 RESID 44 (L): H 9.349 9.349 8.941 0.408 RESID 45 (K): N 121.424 121.424 119.096 2.328 RESID 45 (K): HA 3.584 3.584 3.973 -0.389 RESID 45 (K): C 176.867 176.867 178.364 -1.497 RESID 45 (K): CA 60.662 60.662 59.259 1.403 RESID 45 (K): CB 33.389 33.389 31.336 2.053 RESID 45 (K): H 8.543 8.543 7.700 0.843 RESID 46 (K): N 114.033 114.033 118.316 -4.283 RESID 46 (K): HA 4.087 4.087 4.273 -0.186 RESID 46 (K): C 178.977 178.977 179.008 -0.031 RESID 46 (K): CA 58.615 58.615 58.515 0.100 RESID 46 (K): CB 31.643 31.643 31.631 0.012 RESID 46 (K): H 7.517 7.517 7.533 -0.016 RESID 47 (L): N 121.871 121.871 121.156 0.715 RESID 47 (L): HA 3.660 3.660 3.793 -0.133 RESID 47 (L): C 177.575 177.575 177.991 -0.416 RESID 47 (L): CA 58.514 58.514 57.546 0.968 RESID 47 (L): CB 41.890 41.890 41.584 0.306 RESID 47 (L): H 6.739 6.739 7.165 -0.426 RESID 48 (K): N 118.246 118.246 118.989 -0.743 RESID 48 (K): HA 3.081 3.081 4.026 -0.945 RESID 48 (K): C 178.700 178.700 178.920 -0.220 RESID 48 (K): CA 59.712 59.712 60.365 -0.653 RESID 48 (K): CB 32.411 32.411 31.886 0.525 RESID 48 (K): H 7.556 7.556 8.507 -0.951 RESID 49 (E): N 118.092 118.092 117.509 0.583 RESID 49 (E): HA 3.973 3.973 3.871 0.102 RESID 49 (E): C 179.453 179.453 178.468 0.985 RESID 49 (E): CA 59.627 59.627 59.114 0.513 RESID 49 (E): CB 30.120 30.120 28.727 1.393 RESID 49 (E): H 8.500 8.500 8.068 0.432 RESID 50 (S): N 115.646 115.646 117.073 -1.427 RESID 50 (S): HA 4.260 4.260 4.131 0.129 RESID 50 (S): C 177.171 177.171 176.641 0.530 RESID 50 (S): CA 61.947 61.947 61.460 0.487 RESID 50 (S): CB 63.258 63.258 63.061 0.197 RESID 50 (S): H 7.966 7.966 7.642 0.324 RESID 51 (Y): N 122.610 122.610 119.627 2.983 RESID 51 (Y): HA 4.026 4.026 4.524 -0.498 RESID 51 (Y): C 177.374 177.374 177.406 -0.032 RESID 51 (Y): CA 63.608 63.608 60.054 3.554 RESID 51 (Y): CB 38.618 38.618 37.754 0.864 RESID 51 (Y): H 8.833 8.833 8.063 0.770 RESID 52 (C): N 117.395 117.395 119.810 -2.415 RESID 52 (C): HA 3.915 3.915 3.769 0.146 RESID 52 (C): C 177.182 177.182 176.657 0.525 RESID 52 (C): CA 65.108 65.108 64.371 0.737 RESID 52 (C): CB 26.151 26.151 27.160 -1.009 RESID 52 (C): H 8.676 8.676 7.285 1.391 RESID 53 (Q): N 119.196 119.196 118.968 0.228 RESID 53 (Q): HA 4.109 4.109 3.975 0.134 RESID 53 (Q): C 179.105 179.105 178.175 0.930 RESID 53 (Q): CA 58.973 58.973 58.340 0.633 RESID 53 (Q): CB 28.211 28.211 28.000 0.211 RESID 53 (Q): H 8.322 8.322 8.287 0.035 RESID 54 (R): N 120.139 120.139 119.699 0.440 RESID 54 (R): HA 4.018 4.018 4.125 -0.107 RESID 54 (R): C 178.300 178.300 178.583 -0.283 RESID 54 (R): CA 58.552 58.552 58.264 0.288 RESID 54 (R): CB 29.669 29.669 29.788 -0.119 RESID 54 (R): H 8.011 8.011 7.751 0.260 RESID 55 (Q): N 114.160 114.160 116.598 -2.438 RESID 55 (Q): HA 4.251 4.251 4.315 -0.064 RESID 55 (Q): C 176.410 176.410 177.042 -0.632 RESID 55 (Q): CA 55.119 55.119 56.937 -1.817 RESID 55 (Q): CB 29.424 29.424 29.461 -0.037 RESID 55 (Q): H 7.806 7.806 7.756 0.050 RESID 56 (G): N 109.749 109.749 107.696 2.053 RESID 56 (G): C 174.908 174.908 173.836 1.072 RESID 56 (G): CA 46.658 46.658 45.226 1.432 RESID 56 (G): H 7.932 7.932 7.694 0.238 RESID 57 (V): N 111.990 111.990 114.156 -2.166 RESID 57 (V): HA 4.941 4.941 4.643 0.298 RESID 57 (V): CA 57.534 57.534 58.428 -0.894 RESID 57 (V): CB 32.697 32.697 34.016 -1.319 RESID 57 (V): H 7.651 7.651 7.565 0.086 RESID 58 (P): HA 4.528 4.528 4.596 -0.068 RESID 58 (P): C 179.169 179.169 177.521 1.648 RESID 58 (P): CA 62.211 62.211 62.443 -0.232 RESID 58 (P): CB 32.543 32.543 32.646 -0.103 RESID 59 (M): N 124.522 124.522 119.442 5.080 RESID 59 (M): HA 4.703 4.703 4.149 0.554 RESID 59 (M): C 177.459 177.459 175.930 1.529 RESID 59 (M): CA 58.247 58.247 58.026 0.221 RESID 59 (M): CB 32.795 32.795 32.347 0.448 RESID 59 (M): H 9.002 9.002 8.555 0.447 RESID 60 (N): N 113.185 113.185 113.199 -0.014 RESID 60 (N): HA 4.673 4.673 4.647 0.026 RESID 60 (N): C 175.674 175.674 176.093 -0.419 RESID 60 (N): CA 53.935 53.935 53.477 0.458 RESID 60 (N): CB 37.217 37.217 37.580 -0.363 RESID 60 (N): H 8.424 8.424 8.086 0.338 RESID 61 (S): N 113.092 113.092 114.683 -1.591 RESID 61 (S): HA 4.500 4.500 4.524 -0.024 RESID 61 (S): C 173.455 173.455 173.468 -0.013 RESID 61 (S): CA 59.609 59.609 60.708 -1.099 RESID 61 (S): CB 64.812 64.812 64.283 0.529 RESID 61 (S): H 7.931 7.931 7.701 0.230 RESID 62 (L): N 120.961 120.961 116.405 4.556 RESID 62 (L): HA 5.109 5.109 5.187 -0.078 RESID 62 (L): C 175.588 175.588 175.348 0.240 RESID 62 (L): CA 53.575 53.575 53.161 0.414 RESID 62 (L): CB 46.262 46.262 45.449 0.813 RESID 62 (L): H 7.265 7.265 7.162 0.103 RESID 63 (R): N 120.142 120.142 119.138 1.004 RESID 63 (R): HA 4.668 4.668 4.237 0.431 RESID 63 (R): C 172.784 172.784 174.910 -2.126 RESID 63 (R): CA 54.488 54.488 54.045 0.443 RESID 63 (R): CB 33.111 33.111 31.964 1.147 RESID 63 (R): H 8.993 8.993 8.989 0.004 RESID 64 (F): N 122.537 122.537 120.023 2.514 RESID 64 (F): HA 4.959 4.959 5.669 -0.710 RESID 64 (F): C 174.150 174.150 174.378 -0.228 RESID 64 (F): CA 56.347 56.347 54.587 1.760 RESID 64 (F): CB 40.762 40.762 39.909 0.853 RESID 64 (F): H 8.923 8.923 7.973 0.950 RESID 65 (L): N 124.212 124.212 119.559 4.653 RESID 65 (L): HA 5.290 5.290 5.717 -0.427 RESID 65 (L): C 175.903 175.903 174.393 1.510 RESID 65 (L): CA 53.729 53.729 53.426 0.303 RESID 65 (L): CB 46.385 46.385 46.270 0.115 RESID 65 (L): H 9.738 9.738 9.310 0.428 RESID 66 (F): N 119.384 119.384 120.519 -1.135 RESID 66 (F): HA 5.202 5.202 4.978 0.224 RESID 66 (F): C 175.017 175.017 174.777 0.240 RESID 66 (F): CA 56.291 56.291 57.834 -1.543 RESID 66 (F): CB 41.700 41.700 42.703 -1.003 RESID 66 (F): H 8.968 8.968 9.038 -0.070 RESID 67 (E): N 129.196 129.196 124.680 4.516 RESID 67 (E): HA 3.540 3.540 3.594 -0.054 RESID 67 (E): C 176.778 176.778 176.129 0.649 RESID 67 (E): CA 56.769 56.769 56.721 0.048 RESID 67 (E): CB 26.897 26.897 27.351 -0.454 RESID 67 (E): H 9.381 9.381 8.676 0.705 RESID 68 (G): N 103.263 103.263 105.217 -1.954 RESID 68 (G): C 173.651 173.651 173.157 0.494 RESID 68 (G): CA 45.476 45.476 44.900 0.576 RESID 68 (G): H 8.858 8.858 8.272 0.586 RESID 69 (Q): N 120.732 120.732 118.617 2.115 RESID 69 (Q): HA 4.589 4.589 4.701 -0.112 RESID 69 (Q): C 175.204 175.204 174.759 0.445 RESID 69 (Q): CA 53.776 53.776 54.072 -0.296 RESID 69 (Q): CB 30.660 30.660 31.878 -1.218 RESID 69 (Q): H 7.996 7.996 8.051 -0.055 RESID 70 (R): N 125.102 125.102 124.888 0.214 RESID 70 (R): HA 4.395 4.395 4.651 -0.256 RESID 70 (R): C 177.004 177.004 175.489 1.515 RESID 70 (R): CA 57.305 57.305 55.851 1.454 RESID 70 (R): CB 30.511 30.511 30.750 -0.239 RESID 70 (R): H 8.823 8.823 8.798 0.025 RESID 71 (I): N 126.949 126.949 123.588 3.361 RESID 71 (I): HA 4.477 4.477 4.424 0.053 RESID 71 (I): C 176.145 176.145 174.966 1.179 RESID 71 (I): CA 61.337 61.337 59.117 2.220 RESID 71 (I): CB 39.067 39.067 36.377 2.690 RESID 71 (I): H 9.020 9.020 8.503 0.517 RESID 72 (A): N 139.307 139.307 130.011 9.296 RESID 72 (A): HA 4.334 4.334 4.452 -0.118 RESID 72 (A): C 177.973 177.973 178.316 -0.343 RESID 72 (A): CA 50.785 50.785 50.139 0.646 RESID 72 (A): CB 18.407 18.407 20.835 -2.428 RESID 72 (A): H 10.910 10.910 7.974 2.936 RESID 73 (D): N 120.493 120.493 119.396 1.097 RESID 73 (D): HA 3.823 3.823 4.248 -0.425 RESID 73 (D): C 176.104 176.104 176.557 -0.453 RESID 73 (D): CA 57.113 57.113 56.943 0.170 RESID 73 (D): CB 40.032 40.032 40.734 -0.702 RESID 73 (D): H 8.770 8.770 8.638 0.132 RESID 74 (N): N 109.526 109.526 114.392 -4.866 RESID 74 (N): HA 4.245 4.245 4.050 0.195 RESID 74 (N): C 176.050 176.050 174.712 1.338 RESID 74 (N): CA 52.073 52.073 52.521 -0.448 RESID 74 (N): CB 37.343 37.343 38.553 -1.210 RESID 74 (N): H 7.738 7.738 8.157 -0.419 RESID 75 (H): N 119.821 119.821 120.666 -0.845 RESID 75 (H): HA 4.908 4.908 4.593 0.315 RESID 75 (H): C 175.680 175.680 174.095 1.585 RESID 75 (H): CA 56.606 56.606 56.249 0.357 RESID 75 (H): CB 33.549 33.549 31.192 2.357 RESID 75 (H): H 7.149 7.149 7.558 -0.409 RESID 76 (T): N 108.304 108.304 114.396 -6.092 RESID 76 (T): HA 5.197 5.197 5.236 -0.039 RESID 76 (T): CA 57.594 57.594 58.195 -0.601 RESID 76 (T): CB 70.033 70.033 70.686 -0.653 RESID 76 (T): H 7.303 7.303 8.312 -1.009 RESID 77 (P): HA 4.241 4.241 4.167 0.074 RESID 77 (P): C 178.445 178.445 177.824 0.621 RESID 77 (P): CA 65.724 65.724 65.116 0.608 RESID 77 (P): CB 32.479 32.479 31.894 0.585 RESID 78 (K): N 115.329 115.329 116.014 -0.685 RESID 78 (K): HA 3.956 3.956 4.093 -0.137 RESID 78 (K): C 179.328 179.328 178.788 0.540 RESID 78 (K): CA 59.012 59.012 59.086 -0.074 RESID 78 (K): CB 32.845 32.845 31.641 1.204 RESID 78 (K): H 8.073 8.073 7.605 0.468 RESID 79 (E): N 120.840 120.840 119.627 1.213 RESID 79 (E): HA 3.957 3.957 4.150 -0.193 RESID 79 (E): C 178.566 178.566 178.362 0.204 RESID 79 (E): CA 58.790 58.790 58.288 0.502 RESID 79 (E): CB 30.290 30.290 29.462 0.828 RESID 79 (E): H 7.978 7.978 7.508 0.470 RESID 80 (L): N 115.072 115.072 117.626 -2.554 RESID 80 (L): HA 4.222 4.222 4.310 -0.088 RESID 80 (L): C 176.602 176.602 177.843 -1.241 RESID 80 (L): CA 54.613 54.613 55.320 -0.707 RESID 80 (L): CB 42.453 42.453 42.191 0.263 RESID 80 (L): H 7.486 7.486 8.077 -0.591 RESID 81 (G): N 108.019 108.019 106.422 1.597 RESID 81 (G): C 175.390 175.390 174.218 1.172 RESID 81 (G): CA 46.622 46.622 45.173 1.448 RESID 81 (G): H 7.644 7.644 7.473 0.171 RESID 82 (M): N 117.606 117.606 118.434 -0.828 RESID 82 (M): HA 4.185 4.185 4.723 -0.538 RESID 82 (M): C 174.482 174.482 175.112 -0.630 RESID 82 (M): CA 57.019 57.019 55.047 1.972 RESID 82 (M): CB 34.089 34.089 35.373 -1.284 RESID 82 (M): H 7.628 7.628 8.209 -0.581 RESID 83 (E): N 120.980 120.980 118.402 2.578 RESID 83 (E): HA 4.457 4.457 4.780 -0.323 RESID 83 (E): C 174.297 174.297 175.551 -1.254 RESID 83 (E): CA 53.875 53.875 54.145 -0.270 RESID 83 (E): CB 33.937 33.937 32.437 1.500 RESID 83 (E): H 9.314 9.314 8.093 1.221 RESID 84 (E): N 119.063 119.063 120.444 -1.381 RESID 84 (E): HA 4.199 4.199 4.238 -0.039 RESID 84 (E): C 177.527 177.527 176.487 1.040 RESID 84 (E): CA 58.549 58.549 56.799 1.750 RESID 84 (E): CB 29.993 29.993 28.969 1.024 RESID 84 (E): H 8.341 8.341 8.543 -0.202 RESID 85 (E): N 118.840 118.840 118.249 0.591 RESID 85 (E): HA 3.645 3.645 3.827 -0.182 RESID 85 (E): C 175.047 175.047 175.450 -0.403 RESID 85 (E): CA 58.846 58.846 57.963 0.883 RESID 85 (E): CB 26.691 26.691 29.012 -2.321 RESID 85 (E): H 9.357 9.357 9.147 0.210 RESID 86 (D): N 120.217 120.217 120.004 0.213 RESID 86 (D): HA 4.880 4.880 4.656 0.224 RESID 86 (D): C 174.417 174.417 174.635 -0.218 RESID 86 (D): CA 55.822 55.822 55.703 0.119 RESID 86 (D): CB 41.926 41.926 42.631 -0.705 RESID 86 (D): H 8.155 8.155 7.657 0.498 RESID 87 (V): N 116.641 116.641 119.262 -2.621 RESID 87 (V): HA 4.924 4.924 5.069 -0.145 RESID 87 (V): C 176.064 176.064 174.410 1.654 RESID 87 (V): CA 61.311 61.311 59.970 1.341 RESID 87 (V): CB 35.067 35.067 34.760 0.307 RESID 87 (V): H 8.191 8.191 8.220 -0.029 RESID 88 (I): N 127.353 127.353 126.016 1.337 RESID 88 (I): HA 4.845 4.845 4.693 0.152 RESID 88 (I): C 174.967 174.967 173.799 1.168 RESID 88 (I): CA 59.381 59.381 59.764 -0.383 RESID 88 (I): CB 40.984 40.984 41.133 -0.148 RESID 88 (I): H 9.165 9.165 8.938 0.227 RESID 89 (E): N 125.851 125.851 123.511 2.340 RESID 89 (E): HA 4.820 4.820 4.656 0.164 RESID 89 (E): C 175.262 175.262 174.794 0.468 RESID 89 (E): CA 55.158 55.158 54.812 0.346 RESID 89 (E): CB 33.359 33.359 32.307 1.052 RESID 89 (E): H 8.858 8.858 8.745 0.113 RESID 90 (V): N 119.735 119.735 125.054 -5.319 RESID 90 (V): HA 4.817 4.817 5.291 -0.474 RESID 90 (V): C 174.870 174.870 174.510 0.360 RESID 90 (V): CA 59.412 59.412 60.273 -0.861 RESID 90 (V): CB 34.031 34.031 34.430 -0.399 RESID 90 (V): H 7.770 7.770 8.142 -0.372 RESID 91 (Y): N 124.243 124.243 124.192 0.051 RESID 91 (Y): HA 4.621 4.621 4.730 -0.109 RESID 91 (Y): C 174.588 174.588 174.303 0.285 RESID 91 (Y): CA 56.018 56.018 56.859 -0.841 RESID 91 (Y): CB 42.641 42.641 42.247 0.394 RESID 91 (Y): H 8.540 8.540 9.214 -0.674 RESID 92 (Q): N 120.784 120.784 119.829 0.955 RESID 92 (Q): HA 4.529 4.529 4.605 -0.076 RESID 92 (Q): C 176.679 176.679 175.713 0.966 RESID 92 (Q): CA 56.135 56.135 55.522 0.613 RESID 92 (Q): CB 29.342 29.342 30.090 -0.748 RESID 92 (Q): H 8.726 8.726 8.686 0.040 RESID 93 (E): N 125.131 125.131 123.663 1.468 RESID 93 (E): HA 4.364 4.364 4.529 -0.166 RESID 93 (E): C 176.244 176.244 176.782 -0.538 RESID 93 (E): CA 56.111 56.111 55.711 0.400 RESID 93 (E): CB 30.517 30.517 30.229 0.288 RESID 93 (E): H 8.419 8.419 9.107 -0.688 RESID 94 (Q): N 122.912 122.912 120.591 2.321 RESID 94 (Q): HA 4.439 4.439 4.257 0.182 RESID 94 (Q): C 176.135 176.135 176.475 -0.340 RESID 94 (Q): CA 55.585 55.585 56.508 -0.923 RESID 94 (Q): CB 29.513 29.513 29.192 0.321 RESID 94 (Q): H 8.780 8.780 7.933 0.847 RESID 95 (T): N 116.094 116.094 113.329 2.765 RESID 95 (T): HA 4.294 4.294 4.449 -0.155 RESID 95 (T): C 175.136 175.136 173.190 1.946 RESID 95 (T): CA 61.971 61.971 62.148 -0.177 RESID 95 (T): CB 69.829 69.829 69.519 0.310 RESID 95 (T): H 8.392 8.392 8.197 0.195 RESID 96 (G): N 111.858 111.858 114.790 -2.932 RESID 96 (G): C 173.704 173.704 174.336 -0.632 RESID 96 (G): CA 45.424 45.424 45.869 -0.445 RESID 96 (G): H 8.508 8.508 8.385 0.123 N HA C CA CB H RESID 3 (D): 0.414 -0.073 0.712 -0.350 -0.354 -0.231 RESID 4 (Q): 4.766 -0.163 2.174 0.696 -0.994 0.740 RESID 5 (E): 1.853 -0.438 1.070 0.998 -1.093 -0.254 RESID 6 (A): 2.020 -0.598 1.388 0.888 -1.438 -0.467 RESID 7 (K): -0.874 -0.137 ----- -0.849 0.103 -0.058 RESID 8 (P): ----- -0.035 0.403 0.526 -0.025 ----- RESID 9 (S): 1.866 -0.131 -0.641 0.063 1.318 0.318 RESID 10 (T): -3.045 0.340 1.378 -2.991 0.581 0.175 RESID 11 (E): 1.820 -0.211 0.806 0.919 -1.087 0.113 RESID 12 (D): -1.121 -0.235 1.053 0.824 -1.350 -0.017 RESID 13 (L): 0.965 -0.280 0.606 1.018 -1.519 -0.050 RESID 14 (G): -0.129 ----- -0.480 -0.234 ----- -0.197 RESID 15 (D): -0.561 -0.234 2.031 0.959 -0.058 0.094 RESID 16 (K): -2.655 -0.384 0.852 0.957 -4.426 -0.288 RESID 17 (K): 0.392 -0.302 2.518 0.136 -1.081 -0.167 RESID 18 (E): 2.244 -0.355 1.990 1.222 -1.391 -0.070 RESID 19 (G): 1.513 ----- 0.188 -0.022 ----- 0.155 RESID 20 (E): 3.157 0.286 0.825 -0.303 2.069 0.095 RESID 21 (Y): 6.427 -0.306 1.286 2.135 1.019 1.410 RESID 22 (I): 1.978 0.010 -0.844 1.116 0.935 0.200 RESID 23 (K): 4.060 0.135 -0.440 -0.060 -1.165 0.302 RESID 24 (L): 2.587 -0.126 1.523 -1.298 -0.655 -0.317 RESID 25 (K): 0.305 -0.043 0.080 1.500 -1.581 0.092 RESID 26 (V): -0.642 0.374 1.894 0.693 -3.507 0.425 RESID 27 (I): 1.378 0.551 0.942 1.350 2.304 0.769 RESID 28 (G): 0.813 ----- -0.012 0.336 ----- 0.504 RESID 29 (Q): 1.585 0.139 -0.581 -0.115 0.354 -0.069 RESID 30 (D): 0.370 -0.150 0.697 -0.369 -1.097 0.379 RESID 31 (S): -2.053 -0.139 0.286 1.750 0.153 -0.111 RESID 32 (S): 1.090 -0.004 -0.769 -0.445 1.416 -0.006 RESID 33 (E): -4.563 0.215 -0.693 -0.702 2.496 0.560 RESID 34 (I): -1.086 -0.113 -0.407 0.802 1.389 0.238 RESID 35 (H): 0.278 0.694 0.386 0.708 0.160 0.060 RESID 36 (F): -1.360 -0.047 0.310 0.757 3.277 0.656 RESID 37 (K): 0.031 -0.851 0.550 0.076 0.476 0.293 RESID 38 (V): 0.984 0.325 -0.353 -0.469 -0.067 0.482 RESID 39 (K): 1.855 -0.591 1.834 -0.287 -2.536 0.176 RESID 40 (M): 2.537 -0.401 -0.741 -0.870 -2.345 -0.454 RESID 41 (T): -10.079 0.021 0.506 -1.675 0.366 -1.102 RESID 42 (T): 4.181 -0.191 0.626 2.265 -0.720 -0.048 RESID 43 (H): 4.261 -0.176 1.934 1.754 -0.816 0.282 RESID 44 (L): 0.065 -0.075 -1.069 2.404 0.299 0.408 RESID 45 (K): 2.328 -0.389 -1.497 1.403 2.053 0.843 RESID 46 (K): -4.283 -0.186 -0.031 0.100 0.012 -0.016 RESID 47 (L): 0.715 -0.133 -0.416 0.968 0.306 -0.426 RESID 48 (K): -0.743 -0.945 -0.220 -0.653 0.525 -0.951 RESID 49 (E): 0.583 0.102 0.985 0.513 1.393 0.432 RESID 50 (S): -1.427 0.129 0.530 0.487 0.197 0.324 RESID 51 (Y): 2.983 -0.498 -0.032 3.554 0.864 0.770 RESID 52 (C): -2.415 0.146 0.525 0.737 -1.009 1.391 RESID 53 (Q): 0.228 0.134 0.930 0.633 0.211 0.035 RESID 54 (R): 0.440 -0.107 -0.283 0.288 -0.119 0.260 RESID 55 (Q): -2.438 -0.064 -0.632 -1.817 -0.037 0.050 RESID 56 (G): 2.053 ----- 1.072 1.432 ----- 0.238 RESID 57 (V): -2.166 0.298 ----- -0.894 -1.319 0.086 RESID 58 (P): ----- -0.068 1.648 -0.232 -0.103 ----- RESID 59 (M): 5.080 0.554 1.529 0.221 0.448 0.447 RESID 60 (N): -0.014 0.026 -0.419 0.458 -0.363 0.338 RESID 61 (S): -1.591 -0.024 -0.013 -1.099 0.529 0.230 RESID 62 (L): 4.556 -0.078 0.240 0.414 0.813 0.103 RESID 63 (R): 1.004 0.431 -2.126 0.443 1.147 0.004 RESID 64 (F): 2.514 -0.710 -0.228 1.760 0.853 0.950 RESID 65 (L): 4.653 -0.427 1.510 0.303 0.115 0.428 RESID 66 (F): -1.135 0.224 0.240 -1.543 -1.003 -0.070 RESID 67 (E): 4.516 -0.054 0.649 0.048 -0.454 0.705 RESID 68 (G): -1.954 ----- 0.494 0.576 ----- 0.586 RESID 69 (Q): 2.115 -0.112 0.445 -0.296 -1.218 -0.055 RESID 70 (R): 0.214 -0.256 1.515 1.454 -0.239 0.025 RESID 71 (I): 3.361 0.053 1.179 2.220 2.690 0.517 RESID 72 (A): 9.296 -0.118 -0.343 0.646 -2.428 2.936 RESID 73 (D): 1.097 -0.425 -0.453 0.170 -0.702 0.132 RESID 74 (N): -4.866 0.195 1.338 -0.448 -1.210 -0.419 RESID 75 (H): -0.845 0.315 1.585 0.357 2.357 -0.409 RESID 76 (T): -6.092 -0.039 ----- -0.601 -0.653 -1.009 RESID 77 (P): ----- 0.074 0.621 0.608 0.585 ----- RESID 78 (K): -0.685 -0.137 0.540 -0.074 1.204 0.468 RESID 79 (E): 1.213 -0.193 0.204 0.502 0.828 0.470 RESID 80 (L): -2.554 -0.088 -1.241 -0.707 0.263 -0.591 RESID 81 (G): 1.597 ----- 1.172 1.448 ----- 0.171 RESID 82 (M): -0.828 -0.538 -0.630 1.972 -1.284 -0.581 RESID 83 (E): 2.578 -0.323 -1.254 -0.270 1.500 1.221 RESID 84 (E): -1.381 -0.039 1.040 1.750 1.024 -0.202 RESID 85 (E): 0.591 -0.182 -0.403 0.883 -2.321 0.210 RESID 86 (D): 0.213 0.224 -0.218 0.119 -0.705 0.498 RESID 87 (V): -2.621 -0.145 1.654 1.341 0.307 -0.029 RESID 88 (I): 1.337 0.152 1.168 -0.383 -0.148 0.227 RESID 89 (E): 2.340 0.164 0.468 0.346 1.052 0.113 RESID 90 (V): -5.319 -0.474 0.360 -0.861 -0.399 -0.372 RESID 91 (Y): 0.051 -0.109 0.285 -0.841 0.394 -0.674 RESID 92 (Q): 0.955 -0.076 0.966 0.613 -0.748 0.040 RESID 93 (E): 1.468 -0.166 -0.538 0.400 0.288 -0.688 RESID 94 (Q): 2.321 0.182 -0.340 -0.923 0.321 0.847 RESID 95 (T): 2.765 -0.155 1.946 -0.177 0.310 0.195 RESID 96 (G): -2.932 ----- -0.632 -0.445 ----- 0.123 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 92 Average Difference: -0.519 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 102 Average Difference: 0.074 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 92 Average Difference: -0.419 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 95 Average Difference: -0.345 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 88 Average Difference: 0.053 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 92 Average Difference: -0.163 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.504 -0.137 RESID 2 (S): HA 4.458 4.458 4.539 -0.081 RESID 2 (S): C 174.579 174.579 173.697 0.882 RESID 2 (S): CA 58.539 58.539 57.992 0.547 RESID 2 (S): CB 63.940 63.940 63.533 0.407 RESID 2 (S): H 8.127 8.127 7.920 0.207 RESID 3 (D): N 122.355 122.355 120.919 1.436 RESID 3 (D): HA 4.566 4.566 4.433 0.133 RESID 3 (D): C 176.445 176.445 175.238 1.207 RESID 3 (D): CA 54.819 54.819 54.969 -0.150 RESID 3 (D): CB 40.939 40.939 39.562 1.377 RESID 3 (D): H 8.360 8.360 8.369 -0.009 RESID 4 (Q): N 119.955 119.955 118.752 1.203 RESID 4 (Q): HA 4.262 4.262 4.116 0.146 RESID 4 (Q): C 176.138 176.138 176.388 -0.250 RESID 4 (Q): CA 55.933 55.933 56.831 -0.898 RESID 4 (Q): CB 29.411 29.411 28.653 0.758 RESID 4 (Q): H 8.250 8.250 8.146 0.104 RESID 5 (E): N 121.392 121.392 125.948 -4.556 RESID 5 (E): HA 4.203 4.203 4.394 -0.191 RESID 5 (E): C 176.137 176.137 175.725 0.412 RESID 5 (E): CA 56.480 56.480 55.464 1.016 RESID 5 (E): CB 30.261 30.261 30.596 -0.335 RESID 5 (E): H 8.292 8.292 8.686 -0.394 RESID 6 (A): N 125.339 125.339 122.891 2.448 RESID 6 (A): HA 4.261 4.261 4.612 -0.351 RESID 6 (A): C 177.348 177.348 176.420 0.928 RESID 6 (A): CA 52.319 52.319 51.558 0.761 RESID 6 (A): CB 19.120 19.120 19.763 -0.643 RESID 6 (A): H 8.253 8.253 8.457 -0.204 RESID 7 (K): N 122.299 122.299 122.271 0.028 RESID 7 (K): HA 4.573 4.573 4.666 -0.093 RESID 7 (K): CA 54.062 54.062 53.664 0.398 RESID 7 (K): CB 32.588 32.588 32.484 0.104 RESID 7 (K): H 8.302 8.302 8.292 0.010 RESID 8 (P): HA 4.425 4.425 4.423 0.002 RESID 8 (P): C 177.020 177.020 176.106 0.914 RESID 8 (P): CA 63.029 63.029 63.065 -0.036 RESID 8 (P): CB 32.158 32.158 31.325 0.833 RESID 9 (S): N 116.888 116.888 121.633 -4.745 RESID 9 (S): HA 4.479 4.479 4.514 -0.035 RESID 9 (S): C 174.261 174.261 174.818 -0.557 RESID 9 (S): CA 58.299 58.299 58.154 0.145 RESID 9 (S): CB 63.848 63.848 63.755 0.092 RESID 9 (S): H 8.596 8.596 8.343 0.253 RESID 10 (T): N 115.838 115.838 124.053 -8.215 RESID 10 (T): HA 4.334 4.334 4.316 0.018 RESID 10 (T): C 176.158 176.158 173.917 2.241 RESID 10 (T): CA 61.966 61.966 63.356 -1.390 RESID 10 (T): CB 69.581 69.581 68.719 0.862 RESID 10 (T): H 8.247 8.247 8.582 -0.335 RESID 11 (E): N 122.975 122.975 125.369 -2.394 RESID 11 (E): HA 4.237 4.237 4.458 -0.221 RESID 11 (E): C 175.920 175.920 175.697 0.223 RESID 11 (E): CA 56.779 56.779 55.624 1.155 RESID 11 (E): CB 29.869 29.869 31.975 -2.106 RESID 11 (E): H 8.355 8.355 7.798 0.557 RESID 12 (D): N 122.117 122.117 123.213 -1.096 RESID 12 (D): HA 4.562 4.562 4.551 0.011 RESID 12 (D): C 176.402 176.402 177.294 -0.892 RESID 12 (D): CA 54.224 54.224 55.036 -0.812 RESID 12 (D): CB 41.161 41.161 41.110 0.051 RESID 12 (D): H 8.411 8.411 8.607 -0.196 RESID 13 (L): N 123.695 123.695 119.479 4.216 RESID 13 (L): HA 4.306 4.306 4.161 0.145 RESID 13 (L): C 178.231 178.231 177.174 1.057 RESID 13 (L): CA 55.384 55.384 55.578 -0.194 RESID 13 (L): CB 42.132 42.132 42.329 -0.197 RESID 13 (L): H 8.391 8.391 7.661 0.730 RESID 14 (G): N 108.928 108.928 106.600 2.328 RESID 14 (G): C 174.014 174.014 173.897 0.117 RESID 14 (G): CA 45.600 45.600 44.606 0.994 RESID 14 (G): H 8.456 8.456 8.198 0.258 RESID 15 (D): N 120.427 120.427 121.875 -1.448 RESID 15 (D): HA 4.544 4.544 4.501 0.043 RESID 15 (D): C 176.810 176.810 176.473 0.337 RESID 15 (D): CA 54.389 54.389 54.330 0.059 RESID 15 (D): CB 41.153 41.153 41.999 -0.847 RESID 15 (D): H 8.207 8.207 8.323 -0.116 RESID 16 (K): N 121.257 121.257 124.630 -3.373 RESID 16 (K): HA 4.269 4.269 4.416 -0.147 RESID 16 (K): C 176.470 176.470 176.791 -0.321 RESID 16 (K): CA 56.579 56.579 55.339 1.240 RESID 16 (K): CB 29.470 29.470 33.004 -3.534 RESID 16 (K): H 8.302 8.302 8.368 -0.066 RESID 17 (K): N 122.205 122.205 121.894 0.311 RESID 17 (K): HA 4.267 4.267 4.265 0.002 RESID 17 (K): C 176.837 176.837 176.440 0.397 RESID 17 (K): CA 56.177 56.177 56.281 -0.104 RESID 17 (K): CB 32.684 32.684 33.365 -0.681 RESID 17 (K): H 8.383 8.383 8.217 0.166 RESID 18 (E): N 121.859 121.859 119.784 2.075 RESID 18 (E): HA 4.252 4.252 4.390 -0.138 RESID 18 (E): C 176.964 176.964 177.065 -0.101 RESID 18 (E): CA 57.094 57.094 58.256 -1.162 RESID 18 (E): CB 30.261 30.261 29.386 0.875 RESID 18 (E): H 8.497 8.497 8.448 0.049 RESID 19 (G): N 109.716 109.716 111.482 -1.766 RESID 19 (G): C 173.520 173.520 173.950 -0.430 RESID 19 (G): CA 45.386 45.386 45.103 0.283 RESID 19 (G): H 8.447 8.447 8.599 -0.152 RESID 20 (E): N 119.640 119.640 119.410 0.230 RESID 20 (E): HA 4.255 4.255 4.492 -0.237 RESID 20 (E): C 175.453 175.453 175.268 0.185 RESID 20 (E): CA 56.726 56.726 54.869 1.857 RESID 20 (E): CB 30.806 30.806 29.204 1.602 RESID 20 (E): H 8.227 8.227 8.655 -0.428 RESID 21 (Y): N 119.301 119.301 117.470 1.831 RESID 21 (Y): HA 5.083 5.083 5.269 -0.186 RESID 21 (Y): C 175.805 175.805 174.536 1.269 RESID 21 (Y): CA 57.427 57.427 55.925 1.502 RESID 21 (Y): CB 41.620 41.620 40.634 0.986 RESID 21 (Y): H 8.367 8.367 7.141 1.226 RESID 22 (I): N 116.642 116.642 116.987 -0.345 RESID 22 (I): HA 4.787 4.787 4.647 0.140 RESID 22 (I): C 173.467 173.467 174.814 -1.347 RESID 22 (I): CA 59.685 59.685 59.434 0.251 RESID 22 (I): CB 42.383 42.383 41.069 1.314 RESID 22 (I): H 9.151 9.151 8.818 0.333 RESID 23 (K): N 124.306 124.306 119.226 5.080 RESID 23 (K): HA 5.289 5.289 5.114 0.175 RESID 23 (K): C 175.553 175.553 175.666 -0.113 RESID 23 (K): CA 55.629 55.629 55.495 0.135 RESID 23 (K): CB 33.744 33.744 34.643 -0.899 RESID 23 (K): H 8.623 8.623 8.253 0.370 RESID 24 (L): N 124.177 124.177 121.232 2.945 RESID 24 (L): HA 4.974 4.974 5.127 -0.153 RESID 24 (L): C 175.910 175.910 174.464 1.446 RESID 24 (L): CA 52.835 52.835 54.099 -1.264 RESID 24 (L): CB 46.661 46.661 47.308 -0.647 RESID 24 (L): H 8.940 8.940 8.862 0.078 RESID 25 (K): N 120.635 120.635 120.016 0.619 RESID 25 (K): HA 4.714 4.714 4.667 0.047 RESID 25 (K): C 174.125 174.125 173.931 0.194 RESID 25 (K): CA 55.122 55.122 53.933 1.189 RESID 25 (K): CB 34.919 34.919 36.614 -1.695 RESID 25 (K): H 8.621 8.621 8.427 0.194 RESID 26 (V): N 124.130 124.130 123.710 0.420 RESID 26 (V): HA 5.043 5.043 4.633 0.410 RESID 26 (V): C 176.195 176.195 174.118 2.077 RESID 26 (V): CA 61.193 61.193 60.185 1.008 RESID 26 (V): CB 32.270 32.270 35.560 -3.290 RESID 26 (V): H 9.113 9.113 8.738 0.375 RESID 27 (I): N 128.245 128.245 126.418 1.827 RESID 27 (I): HA 5.012 5.012 4.365 0.647 RESID 27 (I): C 175.976 175.976 175.073 0.903 RESID 27 (I): CA 59.910 59.910 58.559 1.351 RESID 27 (I): CB 39.851 39.851 36.992 2.859 RESID 27 (I): H 9.063 9.063 8.317 0.746 RESID 28 (G): N 113.332 113.332 112.924 0.408 RESID 28 (G): C 175.505 175.505 175.613 -0.108 RESID 28 (G): CA 43.958 43.958 44.502 -0.544 RESID 28 (G): H 8.485 8.485 8.498 -0.013 RESID 29 (Q): N 120.493 120.493 118.697 1.796 RESID 29 (Q): HA 4.113 4.113 4.003 0.110 RESID 29 (Q): C 176.003 176.003 177.095 -1.092 RESID 29 (Q): CA 57.808 57.808 57.877 -0.069 RESID 29 (Q): CB 28.735 28.735 28.511 0.224 RESID 29 (Q): H 8.768 8.768 8.940 -0.172 RESID 30 (D): N 118.342 118.342 117.558 0.784 RESID 30 (D): HA 4.537 4.537 4.748 -0.211 RESID 30 (D): C 176.461 176.461 175.605 0.856 RESID 30 (D): CA 53.271 53.271 52.998 0.273 RESID 30 (D): CB 39.867 39.867 41.399 -1.532 RESID 30 (D): H 8.335 8.335 8.072 0.263 RESID 31 (S): N 111.069 111.069 113.761 -2.692 RESID 31 (S): HA 4.044 4.044 4.148 -0.104 RESID 31 (S): C 173.554 173.554 173.456 0.098 RESID 31 (S): CA 60.529 60.529 59.251 1.278 RESID 31 (S): CB 62.268 62.268 61.648 0.620 RESID 31 (S): H 7.997 7.997 8.318 -0.321 RESID 32 (S): N 117.489 117.489 117.118 0.371 RESID 32 (S): HA 4.380 4.380 4.377 0.003 RESID 32 (S): C 173.550 173.550 174.363 -0.813 RESID 32 (S): CA 58.590 58.590 58.895 -0.305 RESID 32 (S): CB 64.008 64.008 62.443 1.565 RESID 32 (S): H 8.081 8.081 7.839 0.242 RESID 33 (E): N 121.738 121.738 127.247 -5.509 RESID 33 (E): HA 5.131 5.131 5.236 -0.105 RESID 33 (E): C 175.317 175.317 176.032 -0.715 RESID 33 (E): CA 55.212 55.212 55.918 -0.706 RESID 33 (E): CB 32.596 32.596 30.145 2.451 RESID 33 (E): H 8.616 8.616 8.081 0.535 RESID 34 (I): N 124.389 124.389 125.212 -0.823 RESID 34 (I): HA 4.359 4.359 4.512 -0.153 RESID 34 (I): C 174.612 174.612 175.041 -0.429 RESID 34 (I): CA 60.266 60.266 59.359 0.907 RESID 34 (I): CB 40.906 40.906 39.974 0.932 RESID 34 (I): H 8.670 8.670 8.371 0.299 RESID 35 (H): N 125.683 125.683 124.461 1.222 RESID 35 (H): HA 5.597 5.597 4.830 0.767 RESID 35 (H): C 174.902 174.902 174.663 0.239 RESID 35 (H): CA 54.765 54.765 53.971 0.794 RESID 35 (H): CB 32.411 32.411 32.786 -0.375 RESID 35 (H): H 8.699 8.699 8.624 0.075 RESID 36 (F): N 119.920 119.920 120.575 -0.655 RESID 36 (F): HA 4.949 4.949 4.948 0.001 RESID 36 (F): C 174.000 174.000 173.615 0.385 RESID 36 (F): CA 57.003 57.003 56.192 0.811 RESID 36 (F): CB 44.431 44.431 40.884 3.547 RESID 36 (F): H 9.103 9.103 8.225 0.878 RESID 37 (K): N 123.747 123.747 122.320 1.427 RESID 37 (K): HA 4.294 4.294 5.181 -0.887 RESID 37 (K): C 176.145 176.145 175.075 1.070 RESID 37 (K): CA 55.448 55.448 55.386 0.062 RESID 37 (K): CB 33.467 33.467 33.184 0.283 RESID 37 (K): H 8.787 8.787 8.509 0.278 RESID 38 (V): N 119.736 119.736 117.554 2.182 RESID 38 (V): HA 4.957 4.957 4.580 0.377 RESID 38 (V): C 174.245 174.245 173.998 0.247 RESID 38 (V): CA 58.935 58.935 59.275 -0.340 RESID 38 (V): CB 35.429 35.429 35.163 0.265 RESID 38 (V): H 9.138 9.138 8.772 0.366 RESID 39 (K): N 122.359 122.359 121.546 0.813 RESID 39 (K): HA 3.837 3.837 4.436 -0.599 RESID 39 (K): C 179.383 179.383 177.553 1.830 RESID 39 (K): CA 56.814 56.814 56.435 0.379 RESID 39 (K): CB 30.576 30.576 33.751 -3.175 RESID 39 (K): H 8.611 8.611 8.408 0.203 RESID 40 (M): N 119.929 119.929 120.523 -0.594 RESID 40 (M): HA 4.103 4.103 4.355 -0.252 RESID 40 (M): C 176.546 176.546 177.448 -0.902 RESID 40 (M): CA 57.320 57.320 59.107 -1.787 RESID 40 (M): CB 30.903 30.903 32.793 -1.890 RESID 40 (M): H 8.562 8.562 9.237 -0.675 RESID 41 (T): N 100.263 100.263 108.845 -8.582 RESID 41 (T): HA 4.349 4.349 4.336 0.013 RESID 41 (T): C 174.506 174.506 174.573 -0.067 RESID 41 (T): CA 60.147 60.147 61.002 -0.855 RESID 41 (T): CB 68.836 68.836 68.575 0.261 RESID 41 (T): H 6.974 6.974 8.037 -1.063 RESID 42 (T): N 120.616 120.616 116.792 3.824 RESID 42 (T): HA 4.187 4.187 4.393 -0.206 RESID 42 (T): C 174.052 174.052 173.533 0.519 RESID 42 (T): CA 63.153 63.153 61.361 1.792 RESID 42 (T): CB 69.645 69.645 70.730 -1.085 RESID 42 (T): H 7.192 7.192 7.274 -0.082 RESID 43 (H): N 126.236 126.236 121.646 4.590 RESID 43 (H): HA 4.411 4.411 4.530 -0.119 RESID 43 (H): C 178.431 178.431 176.711 1.720 RESID 43 (H): CA 57.366 57.366 56.226 1.140 RESID 43 (H): CB 30.155 30.155 30.923 -0.768 RESID 43 (H): H 8.807 8.807 8.603 0.204 RESID 44 (L): N 124.757 124.757 125.038 -0.281 RESID 44 (L): HA 3.983 3.983 4.156 -0.173 RESID 44 (L): C 177.051 177.051 177.933 -0.882 RESID 44 (L): CA 58.790 58.790 55.554 3.236 RESID 44 (L): CB 41.240 41.240 41.175 0.065 RESID 44 (L): H 9.349 9.349 8.963 0.386 RESID 45 (K): N 121.424 121.424 119.133 2.291 RESID 45 (K): HA 3.584 3.584 3.855 -0.271 RESID 45 (K): C 176.867 176.867 178.120 -1.253 RESID 45 (K): CA 60.662 60.662 59.169 1.493 RESID 45 (K): CB 33.389 33.389 31.223 2.167 RESID 45 (K): H 8.543 8.543 7.646 0.897 RESID 46 (K): N 114.033 114.033 118.669 -4.636 RESID 46 (K): HA 4.087 4.087 4.140 -0.053 RESID 46 (K): C 178.977 178.977 178.815 0.162 RESID 46 (K): CA 58.615 58.615 58.701 -0.086 RESID 46 (K): CB 31.643 31.643 31.931 -0.288 RESID 46 (K): H 7.517 7.517 7.598 -0.081 RESID 47 (L): N 121.871 121.871 121.540 0.331 RESID 47 (L): HA 3.660 3.660 3.795 -0.135 RESID 47 (L): C 177.575 177.575 178.066 -0.491 RESID 47 (L): CA 58.514 58.514 57.480 1.034 RESID 47 (L): CB 41.890 41.890 41.709 0.181 RESID 47 (L): H 6.739 6.739 7.254 -0.515 RESID 48 (K): N 118.246 118.246 119.051 -0.805 RESID 48 (K): HA 3.081 3.081 4.057 -0.976 RESID 48 (K): C 178.700 178.700 179.041 -0.341 RESID 48 (K): CA 59.712 59.712 60.276 -0.564 RESID 48 (K): CB 32.411 32.411 31.928 0.483 RESID 48 (K): H 7.556 7.556 8.194 -0.638 RESID 49 (E): N 118.092 118.092 117.587 0.505 RESID 49 (E): HA 3.973 3.973 3.883 0.090 RESID 49 (E): C 179.453 179.453 178.316 1.137 RESID 49 (E): CA 59.627 59.627 59.116 0.511 RESID 49 (E): CB 30.120 30.120 28.746 1.374 RESID 49 (E): H 8.500 8.500 8.221 0.279 RESID 50 (S): N 115.646 115.646 116.807 -1.161 RESID 50 (S): HA 4.260 4.260 4.168 0.092 RESID 50 (S): C 177.171 177.171 176.826 0.345 RESID 50 (S): CA 61.947 61.947 61.199 0.748 RESID 50 (S): CB 63.258 63.258 63.228 0.030 RESID 50 (S): H 7.966 7.966 7.596 0.370 RESID 51 (Y): N 122.610 122.610 119.498 3.112 RESID 51 (Y): HA 4.026 4.026 4.480 -0.454 RESID 51 (Y): C 177.374 177.374 177.240 0.134 RESID 51 (Y): CA 63.608 63.608 59.759 3.849 RESID 51 (Y): CB 38.618 38.618 37.634 0.984 RESID 51 (Y): H 8.833 8.833 8.112 0.721 RESID 52 (C): N 117.395 117.395 119.647 -2.252 RESID 52 (C): HA 3.915 3.915 3.746 0.169 RESID 52 (C): C 177.182 177.182 176.529 0.653 RESID 52 (C): CA 65.108 65.108 64.527 0.581 RESID 52 (C): CB 26.151 26.151 27.145 -0.994 RESID 52 (C): H 8.676 8.676 7.466 1.210 RESID 53 (Q): N 119.196 119.196 118.887 0.309 RESID 53 (Q): HA 4.109 4.109 3.989 0.120 RESID 53 (Q): C 179.105 179.105 178.228 0.877 RESID 53 (Q): CA 58.973 58.973 58.310 0.663 RESID 53 (Q): CB 28.211 28.211 27.968 0.243 RESID 53 (Q): H 8.322 8.322 7.968 0.354 RESID 54 (R): N 120.139 120.139 119.988 0.151 RESID 54 (R): HA 4.018 4.018 4.125 -0.107 RESID 54 (R): C 178.300 178.300 178.598 -0.298 RESID 54 (R): CA 58.552 58.552 58.367 0.185 RESID 54 (R): CB 29.669 29.669 29.899 -0.230 RESID 54 (R): H 8.011 8.011 7.734 0.277 RESID 55 (Q): N 114.160 114.160 116.510 -2.350 RESID 55 (Q): HA 4.251 4.251 4.344 -0.093 RESID 55 (Q): C 176.410 176.410 176.809 -0.399 RESID 55 (Q): CA 55.119 55.119 56.532 -1.413 RESID 55 (Q): CB 29.424 29.424 29.319 0.105 RESID 55 (Q): H 7.806 7.806 7.827 -0.021 RESID 56 (G): N 109.749 109.749 107.507 2.242 RESID 56 (G): C 174.908 174.908 174.054 0.854 RESID 56 (G): CA 46.658 46.658 45.284 1.374 RESID 56 (G): H 7.932 7.932 7.716 0.216 RESID 57 (V): N 111.990 111.990 115.478 -3.488 RESID 57 (V): HA 4.941 4.941 4.684 0.257 RESID 57 (V): CA 57.534 57.534 58.077 -0.543 RESID 57 (V): CB 32.697 32.697 33.784 -1.087 RESID 57 (V): H 7.651 7.651 7.589 0.062 RESID 58 (P): HA 4.528 4.528 4.632 -0.104 RESID 58 (P): C 179.169 179.169 177.057 2.112 RESID 58 (P): CA 62.211 62.211 62.808 -0.597 RESID 58 (P): CB 32.543 32.543 32.668 -0.125 RESID 59 (M): N 124.522 124.522 118.955 5.567 RESID 59 (M): HA 4.703 4.703 4.184 0.519 RESID 59 (M): C 177.459 177.459 175.939 1.520 RESID 59 (M): CA 58.247 58.247 57.845 0.402 RESID 59 (M): CB 32.795 32.795 32.438 0.357 RESID 59 (M): H 9.002 9.002 8.547 0.455 RESID 60 (N): N 113.185 113.185 112.413 0.772 RESID 60 (N): HA 4.673 4.673 4.640 0.033 RESID 60 (N): C 175.674 175.674 175.963 -0.289 RESID 60 (N): CA 53.935 53.935 54.119 -0.184 RESID 60 (N): CB 37.217 37.217 38.386 -1.169 RESID 60 (N): H 8.424 8.424 8.146 0.278 RESID 61 (S): N 113.092 113.092 115.004 -1.912 RESID 61 (S): HA 4.500 4.500 4.498 0.002 RESID 61 (S): C 173.455 173.455 173.454 0.001 RESID 61 (S): CA 59.609 59.609 60.489 -0.880 RESID 61 (S): CB 64.812 64.812 64.560 0.252 RESID 61 (S): H 7.931 7.931 7.714 0.217 RESID 62 (L): N 120.961 120.961 117.336 3.625 RESID 62 (L): HA 5.109 5.109 4.996 0.113 RESID 62 (L): C 175.588 175.588 175.430 0.158 RESID 62 (L): CA 53.575 53.575 52.886 0.689 RESID 62 (L): CB 46.262 46.262 44.402 1.860 RESID 62 (L): H 7.265 7.265 7.204 0.061 RESID 63 (R): N 120.142 120.142 119.385 0.757 RESID 63 (R): HA 4.668 4.668 4.371 0.297 RESID 63 (R): C 172.784 172.784 174.964 -2.180 RESID 63 (R): CA 54.488 54.488 54.551 -0.063 RESID 63 (R): CB 33.111 33.111 32.447 0.664 RESID 63 (R): H 8.993 8.993 8.879 0.114 RESID 64 (F): N 122.537 122.537 122.663 -0.126 RESID 64 (F): HA 4.959 4.959 5.484 -0.525 RESID 64 (F): C 174.150 174.150 174.429 -0.279 RESID 64 (F): CA 56.347 56.347 54.839 1.508 RESID 64 (F): CB 40.762 40.762 39.291 1.471 RESID 64 (F): H 8.923 8.923 8.051 0.872 RESID 65 (L): N 124.212 124.212 120.051 4.161 RESID 65 (L): HA 5.290 5.290 5.678 -0.388 RESID 65 (L): C 175.903 175.903 174.380 1.523 RESID 65 (L): CA 53.729 53.729 53.536 0.193 RESID 65 (L): CB 46.385 46.385 46.225 0.160 RESID 65 (L): H 9.738 9.738 9.255 0.483 RESID 66 (F): N 119.384 119.384 121.561 -2.177 RESID 66 (F): HA 5.202 5.202 4.997 0.205 RESID 66 (F): C 175.017 175.017 174.786 0.231 RESID 66 (F): CA 56.291 56.291 57.229 -0.938 RESID 66 (F): CB 41.700 41.700 42.652 -0.952 RESID 66 (F): H 8.968 8.968 9.074 -0.106 RESID 67 (E): N 129.196 129.196 125.175 4.021 RESID 67 (E): HA 3.540 3.540 3.596 -0.056 RESID 67 (E): C 176.778 176.778 176.075 0.703 RESID 67 (E): CA 56.769 56.769 56.797 -0.028 RESID 67 (E): CB 26.897 26.897 27.320 -0.423 RESID 67 (E): H 9.381 9.381 8.779 0.602 RESID 68 (G): N 103.263 103.263 104.890 -1.627 RESID 68 (G): C 173.651 173.651 173.281 0.370 RESID 68 (G): CA 45.476 45.476 44.944 0.532 RESID 68 (G): H 8.858 8.858 8.288 0.570 RESID 69 (Q): N 120.732 120.732 119.275 1.457 RESID 69 (Q): HA 4.589 4.589 4.702 -0.113 RESID 69 (Q): C 175.204 175.204 174.709 0.495 RESID 69 (Q): CA 53.776 53.776 54.108 -0.332 RESID 69 (Q): CB 30.660 30.660 31.622 -0.962 RESID 69 (Q): H 7.996 7.996 8.093 -0.097 RESID 70 (R): N 125.102 125.102 125.279 -0.177 RESID 70 (R): HA 4.395 4.395 4.701 -0.306 RESID 70 (R): C 177.004 177.004 175.564 1.440 RESID 70 (R): CA 57.305 57.305 55.421 1.884 RESID 70 (R): CB 30.511 30.511 30.745 -0.234 RESID 70 (R): H 8.823 8.823 8.812 0.011 RESID 71 (I): N 126.949 126.949 123.691 3.258 RESID 71 (I): HA 4.477 4.477 4.407 0.070 RESID 71 (I): C 176.145 176.145 174.945 1.200 RESID 71 (I): CA 61.337 61.337 59.508 1.829 RESID 71 (I): CB 39.067 39.067 36.176 2.891 RESID 71 (I): H 9.020 9.020 8.786 0.234 RESID 72 (A): N 139.307 139.307 129.685 9.622 RESID 72 (A): HA 4.334 4.334 4.340 -0.006 RESID 72 (A): C 177.973 177.973 178.253 -0.280 RESID 72 (A): CA 50.785 50.785 50.232 0.553 RESID 72 (A): CB 18.407 18.407 20.502 -2.095 RESID 72 (A): H 10.910 10.910 8.003 2.907 RESID 73 (D): N 120.493 120.493 119.723 0.770 RESID 73 (D): HA 3.823 3.823 4.210 -0.387 RESID 73 (D): C 176.104 176.104 176.664 -0.560 RESID 73 (D): CA 57.113 57.113 57.117 -0.004 RESID 73 (D): CB 40.032 40.032 40.698 -0.666 RESID 73 (D): H 8.770 8.770 8.631 0.139 RESID 74 (N): N 109.526 109.526 114.409 -4.883 RESID 74 (N): HA 4.245 4.245 3.903 0.342 RESID 74 (N): C 176.050 176.050 174.751 1.299 RESID 74 (N): CA 52.073 52.073 52.609 -0.536 RESID 74 (N): CB 37.343 37.343 38.484 -1.141 RESID 74 (N): H 7.738 7.738 8.163 -0.425 RESID 75 (H): N 119.821 119.821 120.153 -0.332 RESID 75 (H): HA 4.908 4.908 4.541 0.367 RESID 75 (H): C 175.680 175.680 174.030 1.650 RESID 75 (H): CA 56.606 56.606 55.970 0.636 RESID 75 (H): CB 33.549 33.549 31.110 2.439 RESID 75 (H): H 7.149 7.149 7.494 -0.345 RESID 76 (T): N 108.304 108.304 113.354 -5.050 RESID 76 (T): HA 5.197 5.197 5.241 -0.044 RESID 76 (T): CA 57.594 57.594 57.619 -0.025 RESID 76 (T): CB 70.033 70.033 71.290 -1.257 RESID 76 (T): H 7.303 7.303 8.230 -0.927 RESID 77 (P): HA 4.241 4.241 4.160 0.081 RESID 77 (P): C 178.445 178.445 177.951 0.494 RESID 77 (P): CA 65.724 65.724 65.132 0.592 RESID 77 (P): CB 32.479 32.479 31.876 0.603 RESID 78 (K): N 115.329 115.329 116.184 -0.855 RESID 78 (K): HA 3.956 3.956 4.075 -0.119 RESID 78 (K): C 179.328 179.328 178.825 0.503 RESID 78 (K): CA 59.012 59.012 59.136 -0.124 RESID 78 (K): CB 32.845 32.845 31.623 1.222 RESID 78 (K): H 8.073 8.073 7.674 0.399 RESID 79 (E): N 120.840 120.840 119.330 1.510 RESID 79 (E): HA 3.957 3.957 4.160 -0.203 RESID 79 (E): C 178.566 178.566 178.299 0.267 RESID 79 (E): CA 58.790 58.790 58.181 0.609 RESID 79 (E): CB 30.290 30.290 29.500 0.790 RESID 79 (E): H 7.978 7.978 7.512 0.466 RESID 80 (L): N 115.072 115.072 116.553 -1.481 RESID 80 (L): HA 4.222 4.222 4.357 -0.135 RESID 80 (L): C 176.602 176.602 176.832 -0.230 RESID 80 (L): CA 54.613 54.613 54.882 -0.269 RESID 80 (L): CB 42.453 42.453 41.996 0.457 RESID 80 (L): H 7.486 7.486 7.887 -0.401 RESID 81 (G): N 108.019 108.019 107.347 0.672 RESID 81 (G): C 175.390 175.390 174.477 0.913 RESID 81 (G): CA 46.622 46.622 45.547 1.075 RESID 81 (G): H 7.644 7.644 7.286 0.358 RESID 82 (M): N 117.606 117.606 118.433 -0.827 RESID 82 (M): HA 4.185 4.185 5.099 -0.914 RESID 82 (M): C 174.482 174.482 175.251 -0.769 RESID 82 (M): CA 57.019 57.019 54.997 2.022 RESID 82 (M): CB 34.089 34.089 35.621 -1.532 RESID 82 (M): H 7.628 7.628 8.133 -0.505 RESID 83 (E): N 120.980 120.980 117.971 3.009 RESID 83 (E): HA 4.457 4.457 4.785 -0.328 RESID 83 (E): C 174.297 174.297 175.463 -1.166 RESID 83 (E): CA 53.875 53.875 54.189 -0.314 RESID 83 (E): CB 33.937 33.937 32.403 1.534 RESID 83 (E): H 9.314 9.314 8.388 0.926 RESID 84 (E): N 119.063 119.063 120.799 -1.736 RESID 84 (E): HA 4.199 4.199 4.081 0.118 RESID 84 (E): C 177.527 177.527 176.494 1.033 RESID 84 (E): CA 58.549 58.549 56.955 1.594 RESID 84 (E): CB 29.993 29.993 28.888 1.105 RESID 84 (E): H 8.341 8.341 8.552 -0.211 RESID 85 (E): N 118.840 118.840 118.000 0.840 RESID 85 (E): HA 3.645 3.645 3.863 -0.218 RESID 85 (E): C 175.047 175.047 175.483 -0.436 RESID 85 (E): CA 58.846 58.846 57.800 1.046 RESID 85 (E): CB 26.691 26.691 28.872 -2.181 RESID 85 (E): H 9.357 9.357 9.142 0.215 RESID 86 (D): N 120.217 120.217 120.351 -0.134 RESID 86 (D): HA 4.880 4.880 4.590 0.290 RESID 86 (D): C 174.417 174.417 174.678 -0.261 RESID 86 (D): CA 55.822 55.822 55.764 0.058 RESID 86 (D): CB 41.926 41.926 42.324 -0.398 RESID 86 (D): H 8.155 8.155 7.692 0.463 RESID 87 (V): N 116.641 116.641 119.976 -3.335 RESID 87 (V): HA 4.924 4.924 5.004 -0.080 RESID 87 (V): C 176.064 176.064 174.520 1.544 RESID 87 (V): CA 61.311 61.311 60.030 1.281 RESID 87 (V): CB 35.067 35.067 34.661 0.406 RESID 87 (V): H 8.191 8.191 8.173 0.018 RESID 88 (I): N 127.353 127.353 126.235 1.118 RESID 88 (I): HA 4.845 4.845 4.665 0.180 RESID 88 (I): C 174.967 174.967 173.842 1.125 RESID 88 (I): CA 59.381 59.381 59.776 -0.395 RESID 88 (I): CB 40.984 40.984 40.893 0.091 RESID 88 (I): H 9.165 9.165 8.889 0.276 RESID 89 (E): N 125.851 125.851 123.730 2.121 RESID 89 (E): HA 4.820 4.820 4.649 0.171 RESID 89 (E): C 175.262 175.262 174.791 0.471 RESID 89 (E): CA 55.158 55.158 54.702 0.456 RESID 89 (E): CB 33.359 33.359 32.267 1.092 RESID 89 (E): H 8.858 8.858 8.686 0.172 RESID 90 (V): N 119.735 119.735 125.269 -5.534 RESID 90 (V): HA 4.817 4.817 5.358 -0.541 RESID 90 (V): C 174.870 174.870 174.488 0.382 RESID 90 (V): CA 59.412 59.412 60.261 -0.850 RESID 90 (V): CB 34.031 34.031 34.402 -0.371 RESID 90 (V): H 7.770 7.770 8.031 -0.261 RESID 91 (Y): N 124.243 124.243 124.389 -0.146 RESID 91 (Y): HA 4.621 4.621 4.723 -0.102 RESID 91 (Y): C 174.588 174.588 174.390 0.198 RESID 91 (Y): CA 56.018 56.018 56.883 -0.865 RESID 91 (Y): CB 42.641 42.641 41.898 0.743 RESID 91 (Y): H 8.540 8.540 9.149 -0.609 RESID 92 (Q): N 120.784 120.784 119.178 1.606 RESID 92 (Q): HA 4.529 4.529 4.545 -0.016 RESID 92 (Q): C 176.679 176.679 175.636 1.043 RESID 92 (Q): CA 56.135 56.135 55.467 0.668 RESID 92 (Q): CB 29.342 29.342 30.610 -1.268 RESID 92 (Q): H 8.726 8.726 8.682 0.044 RESID 93 (E): N 125.131 125.131 122.451 2.680 RESID 93 (E): HA 4.364 4.364 4.540 -0.176 RESID 93 (E): C 176.244 176.244 176.803 -0.559 RESID 93 (E): CA 56.111 56.111 55.719 0.392 RESID 93 (E): CB 30.517 30.517 30.480 0.037 RESID 93 (E): H 8.419 8.419 8.999 -0.580 RESID 94 (Q): N 122.912 122.912 120.369 2.543 RESID 94 (Q): HA 4.439 4.439 4.243 0.196 RESID 94 (Q): C 176.135 176.135 176.390 -0.255 RESID 94 (Q): CA 55.585 55.585 56.881 -1.296 RESID 94 (Q): CB 29.513 29.513 29.284 0.229 RESID 94 (Q): H 8.780 8.780 8.132 0.648 RESID 95 (T): N 116.094 116.094 111.675 4.419 RESID 95 (T): HA 4.294 4.294 4.551 -0.257 RESID 95 (T): C 175.136 175.136 172.960 2.176 RESID 95 (T): CA 61.971 61.971 61.012 0.959 RESID 95 (T): CB 69.829 69.829 69.965 -0.136 RESID 95 (T): H 8.392 8.392 8.230 0.162 RESID 96 (G): N 111.858 111.858 110.790 1.068 RESID 96 (G): C 173.704 173.704 173.879 -0.175 RESID 96 (G): CA 45.424 45.424 45.631 -0.207 RESID 96 (G): H 8.508 8.508 8.363 0.145 N HA C CA CB H RESID 3 (D): 1.436 0.133 1.207 -0.150 1.377 -0.009 RESID 4 (Q): 1.203 0.146 -0.250 -0.898 0.758 0.104 RESID 5 (E): -4.556 -0.191 0.412 1.016 -0.335 -0.394 RESID 6 (A): 2.448 -0.351 0.928 0.761 -0.643 -0.204 RESID 7 (K): 0.028 -0.093 ----- 0.398 0.104 0.010 RESID 8 (P): ----- 0.002 0.914 -0.036 0.833 ----- RESID 9 (S): -4.745 -0.035 -0.557 0.145 0.092 0.253 RESID 10 (T): -8.215 0.018 2.241 -1.390 0.862 -0.335 RESID 11 (E): -2.394 -0.221 0.223 1.155 -2.106 0.557 RESID 12 (D): -1.096 0.011 -0.892 -0.812 0.051 -0.196 RESID 13 (L): 4.216 0.145 1.057 -0.194 -0.197 0.730 RESID 14 (G): 2.328 ----- 0.117 0.994 ----- 0.258 RESID 15 (D): -1.448 0.043 0.337 0.059 -0.847 -0.116 RESID 16 (K): -3.373 -0.147 -0.321 1.240 -3.534 -0.066 RESID 17 (K): 0.311 0.002 0.397 -0.104 -0.681 0.166 RESID 18 (E): 2.075 -0.138 -0.101 -1.162 0.875 0.049 RESID 19 (G): -1.766 ----- -0.430 0.283 ----- -0.152 RESID 20 (E): 0.230 -0.237 0.185 1.857 1.602 -0.428 RESID 21 (Y): 1.831 -0.186 1.269 1.502 0.986 1.226 RESID 22 (I): -0.345 0.140 -1.347 0.251 1.314 0.333 RESID 23 (K): 5.080 0.175 -0.113 0.135 -0.899 0.370 RESID 24 (L): 2.945 -0.153 1.446 -1.264 -0.647 0.078 RESID 25 (K): 0.619 0.047 0.194 1.189 -1.695 0.194 RESID 26 (V): 0.420 0.410 2.077 1.008 -3.290 0.375 RESID 27 (I): 1.827 0.647 0.903 1.351 2.859 0.746 RESID 28 (G): 0.408 ----- -0.108 -0.544 ----- -0.013 RESID 29 (Q): 1.796 0.110 -1.092 -0.069 0.224 -0.172 RESID 30 (D): 0.784 -0.211 0.856 0.273 -1.532 0.263 RESID 31 (S): -2.692 -0.104 0.098 1.278 0.620 -0.321 RESID 32 (S): 0.371 0.003 -0.813 -0.305 1.565 0.242 RESID 33 (E): -5.509 -0.105 -0.715 -0.706 2.451 0.535 RESID 34 (I): -0.823 -0.153 -0.429 0.907 0.932 0.299 RESID 35 (H): 1.222 0.767 0.239 0.794 -0.375 0.075 RESID 36 (F): -0.655 0.001 0.385 0.811 3.547 0.878 RESID 37 (K): 1.427 -0.887 1.070 0.062 0.283 0.278 RESID 38 (V): 2.182 0.377 0.247 -0.340 0.265 0.366 RESID 39 (K): 0.813 -0.599 1.830 0.379 -3.175 0.203 RESID 40 (M): -0.594 -0.252 -0.902 -1.787 -1.890 -0.675 RESID 41 (T): -8.582 0.013 -0.067 -0.855 0.261 -1.063 RESID 42 (T): 3.824 -0.206 0.519 1.792 -1.085 -0.082 RESID 43 (H): 4.590 -0.119 1.720 1.140 -0.768 0.204 RESID 44 (L): -0.281 -0.173 -0.882 3.236 0.065 0.386 RESID 45 (K): 2.291 -0.271 -1.253 1.493 2.167 0.897 RESID 46 (K): -4.636 -0.053 0.162 -0.086 -0.288 -0.081 RESID 47 (L): 0.331 -0.135 -0.491 1.034 0.181 -0.515 RESID 48 (K): -0.805 -0.976 -0.341 -0.564 0.483 -0.638 RESID 49 (E): 0.505 0.090 1.137 0.511 1.374 0.279 RESID 50 (S): -1.161 0.092 0.345 0.748 0.030 0.370 RESID 51 (Y): 3.112 -0.454 0.134 3.849 0.984 0.721 RESID 52 (C): -2.252 0.169 0.653 0.581 -0.994 1.210 RESID 53 (Q): 0.309 0.120 0.877 0.663 0.243 0.354 RESID 54 (R): 0.151 -0.107 -0.298 0.185 -0.230 0.277 RESID 55 (Q): -2.350 -0.093 -0.399 -1.413 0.105 -0.021 RESID 56 (G): 2.242 ----- 0.854 1.374 ----- 0.216 RESID 57 (V): -3.488 0.257 ----- -0.543 -1.087 0.062 RESID 58 (P): ----- -0.104 2.112 -0.597 -0.125 ----- RESID 59 (M): 5.567 0.519 1.520 0.402 0.357 0.455 RESID 60 (N): 0.772 0.033 -0.289 -0.184 -1.169 0.278 RESID 61 (S): -1.912 0.002 0.001 -0.880 0.252 0.217 RESID 62 (L): 3.625 0.113 0.158 0.689 1.860 0.061 RESID 63 (R): 0.757 0.297 -2.180 -0.063 0.664 0.114 RESID 64 (F): -0.126 -0.525 -0.279 1.508 1.471 0.872 RESID 65 (L): 4.161 -0.388 1.523 0.193 0.160 0.483 RESID 66 (F): -2.177 0.205 0.231 -0.938 -0.952 -0.106 RESID 67 (E): 4.021 -0.056 0.703 -0.028 -0.423 0.602 RESID 68 (G): -1.627 ----- 0.370 0.532 ----- 0.570 RESID 69 (Q): 1.457 -0.113 0.495 -0.332 -0.962 -0.097 RESID 70 (R): -0.177 -0.306 1.440 1.884 -0.234 0.011 RESID 71 (I): 3.258 0.070 1.200 1.829 2.891 0.234 RESID 72 (A): 9.622 -0.006 -0.280 0.553 -2.095 2.907 RESID 73 (D): 0.770 -0.387 -0.560 -0.004 -0.666 0.139 RESID 74 (N): -4.883 0.342 1.299 -0.536 -1.141 -0.425 RESID 75 (H): -0.332 0.367 1.650 0.636 2.439 -0.345 RESID 76 (T): -5.050 -0.044 ----- -0.025 -1.257 -0.927 RESID 77 (P): ----- 0.081 0.494 0.592 0.603 ----- RESID 78 (K): -0.855 -0.119 0.503 -0.124 1.222 0.399 RESID 79 (E): 1.510 -0.203 0.267 0.609 0.790 0.466 RESID 80 (L): -1.481 -0.135 -0.230 -0.269 0.457 -0.401 RESID 81 (G): 0.672 ----- 0.913 1.075 ----- 0.358 RESID 82 (M): -0.827 -0.914 -0.769 2.022 -1.532 -0.505 RESID 83 (E): 3.009 -0.328 -1.166 -0.314 1.534 0.926 RESID 84 (E): -1.736 0.118 1.033 1.594 1.105 -0.211 RESID 85 (E): 0.840 -0.218 -0.436 1.046 -2.181 0.215 RESID 86 (D): -0.134 0.290 -0.261 0.058 -0.398 0.463 RESID 87 (V): -3.335 -0.080 1.544 1.281 0.406 0.018 RESID 88 (I): 1.118 0.180 1.125 -0.395 0.091 0.276 RESID 89 (E): 2.121 0.171 0.471 0.456 1.092 0.172 RESID 90 (V): -5.534 -0.541 0.382 -0.850 -0.371 -0.261 RESID 91 (Y): -0.146 -0.102 0.198 -0.865 0.743 -0.609 RESID 92 (Q): 1.606 -0.016 1.043 0.668 -1.268 0.044 RESID 93 (E): 2.680 -0.176 -0.559 0.392 0.037 -0.580 RESID 94 (Q): 2.543 0.196 -0.255 -1.296 0.229 0.648 RESID 95 (T): 4.419 -0.257 2.176 0.959 -0.136 0.162 RESID 96 (G): 1.068 ----- -0.175 -0.207 ----- 0.145 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 92 Average Difference: -0.182 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 102 Average Difference: 0.040 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 92 Average Difference: -0.321 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 95 Average Difference: -0.346 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 88 Average Difference: -0.058 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 92 Average Difference: -0.164 +/- 0.516 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 115.574 0.793 RESID 2 (S): HA 4.458 4.458 4.652 -0.194 RESID 2 (S): C 174.579 174.579 174.860 -0.281 RESID 2 (S): CA 58.539 58.539 58.133 0.406 RESID 2 (S): CB 63.940 63.940 64.205 -0.265 RESID 2 (S): H 8.127 8.127 7.972 0.155 RESID 3 (D): N 122.355 122.355 121.469 0.886 RESID 3 (D): HA 4.566 4.566 4.822 -0.256 RESID 3 (D): C 176.445 176.445 176.372 0.073 RESID 3 (D): CA 54.819 54.819 54.397 0.422 RESID 3 (D): CB 40.939 40.939 41.113 -0.174 RESID 3 (D): H 8.360 8.360 8.348 0.012 RESID 4 (Q): N 119.955 119.955 116.790 3.165 RESID 4 (Q): HA 4.262 4.262 4.286 -0.024 RESID 4 (Q): C 176.138 176.138 176.087 0.051 RESID 4 (Q): CA 55.933 55.933 55.854 0.079 RESID 4 (Q): CB 29.411 29.411 28.212 1.199 RESID 4 (Q): H 8.250 8.250 7.932 0.318 RESID 5 (E): N 121.392 121.392 120.477 0.915 RESID 5 (E): HA 4.203 4.203 4.262 -0.059 RESID 5 (E): C 176.137 176.137 175.467 0.670 RESID 5 (E): CA 56.480 56.480 56.442 0.038 RESID 5 (E): CB 30.261 30.261 30.316 -0.055 RESID 5 (E): H 8.292 8.292 8.004 0.288 RESID 6 (A): N 125.339 125.339 124.609 0.730 RESID 6 (A): HA 4.261 4.261 4.464 -0.203 RESID 6 (A): C 177.348 177.348 175.704 1.644 RESID 6 (A): CA 52.319 52.319 51.520 0.799 RESID 6 (A): CB 19.120 19.120 21.193 -2.073 RESID 6 (A): H 8.253 8.253 8.165 0.088 RESID 7 (K): N 122.299 122.299 120.205 2.094 RESID 7 (K): HA 4.573 4.573 4.769 -0.196 RESID 7 (K): CA 54.062 54.062 54.721 -0.659 RESID 7 (K): CB 32.588 32.588 31.623 0.965 RESID 7 (K): H 8.302 8.302 8.463 -0.161 RESID 8 (P): HA 4.425 4.425 4.470 -0.045 RESID 8 (P): C 177.020 177.020 176.614 0.406 RESID 8 (P): CA 63.029 63.029 62.658 0.371 RESID 8 (P): CB 32.158 32.158 32.174 -0.016 RESID 9 (S): N 116.888 116.888 115.049 1.839 RESID 9 (S): HA 4.479 4.479 4.755 -0.276 RESID 9 (S): C 174.261 174.261 174.004 0.257 RESID 9 (S): CA 58.299 58.299 58.187 0.112 RESID 9 (S): CB 63.848 63.848 63.651 0.197 RESID 9 (S): H 8.596 8.596 8.423 0.173 RESID 10 (T): N 115.838 115.838 117.687 -1.849 RESID 10 (T): HA 4.334 4.334 4.501 -0.167 RESID 10 (T): C 176.158 176.158 174.667 1.491 RESID 10 (T): CA 61.966 61.966 62.274 -0.308 RESID 10 (T): CB 69.581 69.581 70.144 -0.563 RESID 10 (T): H 8.247 8.247 8.346 -0.099 RESID 11 (E): N 122.975 122.975 123.521 -0.546 RESID 11 (E): HA 4.237 4.237 4.317 -0.080 RESID 11 (E): C 175.920 175.920 176.036 -0.116 RESID 11 (E): CA 56.779 56.779 56.550 0.229 RESID 11 (E): CB 29.869 29.869 30.672 -0.803 RESID 11 (E): H 8.355 8.355 7.945 0.410 RESID 12 (D): N 122.117 122.117 123.935 -1.818 RESID 12 (D): HA 4.562 4.562 4.560 0.002 RESID 12 (D): C 176.402 176.402 176.206 0.196 RESID 12 (D): CA 54.224 54.224 54.462 -0.238 RESID 12 (D): CB 41.161 41.161 39.550 1.611 RESID 12 (D): H 8.411 8.411 8.704 -0.293 RESID 13 (L): N 123.695 123.695 124.634 -0.939 RESID 13 (L): HA 4.306 4.306 4.140 0.166 RESID 13 (L): C 178.231 178.231 178.391 -0.160 RESID 13 (L): CA 55.384 55.384 56.458 -1.074 RESID 13 (L): CB 42.132 42.132 42.203 -0.071 RESID 13 (L): H 8.391 8.391 8.428 -0.037 RESID 14 (G): N 108.928 108.928 104.616 4.312 RESID 14 (G): C 174.014 174.014 173.300 0.714 RESID 14 (G): CA 45.600 45.600 44.551 1.049 RESID 14 (G): H 8.456 8.456 7.957 0.499 RESID 15 (D): N 120.427 120.427 122.858 -2.431 RESID 15 (D): HA 4.544 4.544 4.602 -0.058 RESID 15 (D): C 176.810 176.810 175.586 1.224 RESID 15 (D): CA 54.389 54.389 54.560 -0.171 RESID 15 (D): CB 41.153 41.153 41.108 0.045 RESID 15 (D): H 8.207 8.207 8.301 -0.094 RESID 16 (K): N 121.257 121.257 123.230 -1.973 RESID 16 (K): HA 4.269 4.269 4.569 -0.300 RESID 16 (K): C 176.470 176.470 175.751 0.719 RESID 16 (K): CA 56.579 56.579 55.299 1.280 RESID 16 (K): CB 29.470 29.470 34.625 -5.155 RESID 16 (K): H 8.302 8.302 8.226 0.076 RESID 17 (K): N 122.205 122.205 120.664 1.541 RESID 17 (K): HA 4.267 4.267 4.574 -0.307 RESID 17 (K): C 176.837 176.837 174.975 1.862 RESID 17 (K): CA 56.177 56.177 55.510 0.667 RESID 17 (K): CB 32.684 32.684 34.285 -1.601 RESID 17 (K): H 8.383 8.383 8.277 0.106 RESID 18 (E): N 121.859 121.859 118.219 3.640 RESID 18 (E): HA 4.252 4.252 4.854 -0.602 RESID 18 (E): C 176.964 176.964 174.721 2.243 RESID 18 (E): CA 57.094 57.094 55.433 1.661 RESID 18 (E): CB 30.261 30.261 32.067 -1.806 RESID 18 (E): H 8.497 8.497 8.826 -0.329 RESID 19 (G): N 109.716 109.716 109.053 0.663 RESID 19 (G): C 173.520 173.520 174.135 -0.615 RESID 19 (G): CA 45.386 45.386 44.666 0.720 RESID 19 (G): H 8.447 8.447 8.843 -0.396 RESID 20 (E): N 119.640 119.640 119.264 0.376 RESID 20 (E): HA 4.255 4.255 3.963 0.292 RESID 20 (E): C 175.453 175.453 174.635 0.818 RESID 20 (E): CA 56.726 56.726 57.109 -0.383 RESID 20 (E): CB 30.806 30.806 29.607 1.199 RESID 20 (E): H 8.227 8.227 8.543 -0.316 RESID 21 (Y): N 119.301 119.301 114.071 5.230 RESID 21 (Y): HA 5.083 5.083 5.329 -0.246 RESID 21 (Y): C 175.805 175.805 174.025 1.780 RESID 21 (Y): CA 57.427 57.427 56.060 1.367 RESID 21 (Y): CB 41.620 41.620 40.326 1.294 RESID 21 (Y): H 8.367 8.367 7.216 1.151 RESID 22 (I): N 116.642 116.642 115.892 0.750 RESID 22 (I): HA 4.787 4.787 4.696 0.091 RESID 22 (I): C 173.467 173.467 174.470 -1.003 RESID 22 (I): CA 59.685 59.685 59.172 0.513 RESID 22 (I): CB 42.383 42.383 41.738 0.645 RESID 22 (I): H 9.151 9.151 9.108 0.043 RESID 23 (K): N 124.306 124.306 119.514 4.792 RESID 23 (K): HA 5.289 5.289 5.292 -0.003 RESID 23 (K): C 175.553 175.553 175.491 0.062 RESID 23 (K): CA 55.629 55.629 55.371 0.258 RESID 23 (K): CB 33.744 33.744 34.543 -0.799 RESID 23 (K): H 8.623 8.623 8.302 0.321 RESID 24 (L): N 124.177 124.177 121.222 2.955 RESID 24 (L): HA 4.974 4.974 5.102 -0.128 RESID 24 (L): C 175.910 175.910 174.508 1.402 RESID 24 (L): CA 52.835 52.835 54.043 -1.208 RESID 24 (L): CB 46.661 46.661 47.313 -0.652 RESID 24 (L): H 8.940 8.940 9.072 -0.132 RESID 25 (K): N 120.635 120.635 120.149 0.486 RESID 25 (K): HA 4.714 4.714 4.790 -0.076 RESID 25 (K): C 174.125 174.125 173.991 0.134 RESID 25 (K): CA 55.122 55.122 53.748 1.374 RESID 25 (K): CB 34.919 34.919 36.518 -1.599 RESID 25 (K): H 8.621 8.621 8.517 0.104 RESID 26 (V): N 124.130 124.130 124.245 -0.115 RESID 26 (V): HA 5.043 5.043 4.715 0.328 RESID 26 (V): C 176.195 176.195 174.172 2.023 RESID 26 (V): CA 61.193 61.193 60.054 1.139 RESID 26 (V): CB 32.270 32.270 35.582 -3.312 RESID 26 (V): H 9.113 9.113 8.689 0.424 RESID 27 (I): N 128.245 128.245 126.376 1.869 RESID 27 (I): HA 5.012 5.012 4.372 0.640 RESID 27 (I): C 175.976 175.976 175.028 0.948 RESID 27 (I): CA 59.910 59.910 58.593 1.317 RESID 27 (I): CB 39.851 39.851 37.564 2.287 RESID 27 (I): H 9.063 9.063 8.489 0.574 RESID 28 (G): N 113.332 113.332 112.492 0.840 RESID 28 (G): C 175.505 175.505 175.466 0.039 RESID 28 (G): CA 43.958 43.958 43.853 0.105 RESID 28 (G): H 8.485 8.485 7.953 0.532 RESID 29 (Q): N 120.493 120.493 118.605 1.888 RESID 29 (Q): HA 4.113 4.113 4.121 -0.008 RESID 29 (Q): C 176.003 176.003 176.815 -0.812 RESID 29 (Q): CA 57.808 57.808 57.709 0.099 RESID 29 (Q): CB 28.735 28.735 28.645 0.090 RESID 29 (Q): H 8.768 8.768 8.816 -0.048 RESID 30 (D): N 118.342 118.342 117.015 1.327 RESID 30 (D): HA 4.537 4.537 4.715 -0.178 RESID 30 (D): C 176.461 176.461 176.114 0.347 RESID 30 (D): CA 53.271 53.271 53.629 -0.358 RESID 30 (D): CB 39.867 39.867 41.182 -1.315 RESID 30 (D): H 8.335 8.335 8.069 0.266 RESID 31 (S): N 111.069 111.069 113.313 -2.244 RESID 31 (S): HA 4.044 4.044 4.176 -0.132 RESID 31 (S): C 173.554 173.554 173.452 0.102 RESID 31 (S): CA 60.529 60.529 59.483 1.046 RESID 31 (S): CB 62.268 62.268 62.343 -0.075 RESID 31 (S): H 7.997 7.997 7.961 0.036 RESID 32 (S): N 117.489 117.489 117.125 0.364 RESID 32 (S): HA 4.380 4.380 4.378 0.002 RESID 32 (S): C 173.550 173.550 174.294 -0.744 RESID 32 (S): CA 58.590 58.590 58.703 -0.113 RESID 32 (S): CB 64.008 64.008 63.351 0.657 RESID 32 (S): H 8.081 8.081 8.102 -0.021 RESID 33 (E): N 121.738 121.738 129.529 -7.791 RESID 33 (E): HA 5.131 5.131 5.179 -0.048 RESID 33 (E): C 175.317 175.317 175.922 -0.605 RESID 33 (E): CA 55.212 55.212 55.543 -0.331 RESID 33 (E): CB 32.596 32.596 30.384 2.212 RESID 33 (E): H 8.616 8.616 8.514 0.102 RESID 34 (I): N 124.389 124.389 124.908 -0.519 RESID 34 (I): HA 4.359 4.359 4.479 -0.120 RESID 34 (I): C 174.612 174.612 175.035 -0.423 RESID 34 (I): CA 60.266 60.266 59.515 0.751 RESID 34 (I): CB 40.906 40.906 39.705 1.201 RESID 34 (I): H 8.670 8.670 8.329 0.342 RESID 35 (H): N 125.683 125.683 124.645 1.038 RESID 35 (H): HA 5.597 5.597 4.928 0.669 RESID 35 (H): C 174.902 174.902 174.649 0.253 RESID 35 (H): CA 54.765 54.765 53.921 0.844 RESID 35 (H): CB 32.411 32.411 32.504 -0.093 RESID 35 (H): H 8.699 8.699 8.662 0.037 RESID 36 (F): N 119.920 119.920 119.938 -0.018 RESID 36 (F): HA 4.949 4.949 5.023 -0.074 RESID 36 (F): C 174.000 174.000 173.284 0.716 RESID 36 (F): CA 57.003 57.003 55.998 1.005 RESID 36 (F): CB 44.431 44.431 41.550 2.881 RESID 36 (F): H 9.103 9.103 8.061 1.042 RESID 37 (K): N 123.747 123.747 120.457 3.290 RESID 37 (K): HA 4.294 4.294 5.308 -1.014 RESID 37 (K): C 176.145 176.145 175.134 1.011 RESID 37 (K): CA 55.448 55.448 55.373 0.075 RESID 37 (K): CB 33.467 33.467 34.204 -0.737 RESID 37 (K): H 8.787 8.787 8.500 0.287 RESID 38 (V): N 119.736 119.736 117.294 2.442 RESID 38 (V): HA 4.957 4.957 4.622 0.335 RESID 38 (V): C 174.245 174.245 174.074 0.171 RESID 38 (V): CA 58.935 58.935 59.694 -0.759 RESID 38 (V): CB 35.429 35.429 35.591 -0.162 RESID 38 (V): H 9.138 9.138 8.898 0.240 RESID 39 (K): N 122.359 122.359 122.576 -0.217 RESID 39 (K): HA 3.837 3.837 4.562 -0.726 RESID 39 (K): C 179.383 179.383 177.744 1.639 RESID 39 (K): CA 56.814 56.814 55.931 0.883 RESID 39 (K): CB 30.576 30.576 33.995 -3.418 RESID 39 (K): H 8.611 8.611 8.458 0.153 RESID 40 (M): N 119.929 119.929 119.987 -0.058 RESID 40 (M): HA 4.103 4.103 4.488 -0.385 RESID 40 (M): C 176.546 176.546 176.037 0.509 RESID 40 (M): CA 57.320 57.320 56.154 1.166 RESID 40 (M): CB 30.903 30.903 31.707 -0.804 RESID 40 (M): H 8.562 8.562 9.125 -0.563 RESID 41 (T): N 100.263 100.263 110.217 -9.954 RESID 41 (T): HA 4.349 4.349 4.573 -0.224 RESID 41 (T): C 174.506 174.506 174.369 0.137 RESID 41 (T): CA 60.147 60.147 61.554 -1.407 RESID 41 (T): CB 68.836 68.836 69.614 -0.778 RESID 41 (T): H 6.974 6.974 7.660 -0.686 RESID 42 (T): N 120.616 120.616 116.985 3.631 RESID 42 (T): HA 4.187 4.187 4.433 -0.246 RESID 42 (T): C 174.052 174.052 173.427 0.625 RESID 42 (T): CA 63.153 63.153 60.350 2.803 RESID 42 (T): CB 69.645 69.645 70.301 -0.656 RESID 42 (T): H 7.192 7.192 7.589 -0.397 RESID 43 (H): N 126.236 126.236 120.926 5.310 RESID 43 (H): HA 4.411 4.411 4.592 -0.181 RESID 43 (H): C 178.431 178.431 176.689 1.742 RESID 43 (H): CA 57.366 57.366 55.832 1.534 RESID 43 (H): CB 30.155 30.155 31.008 -0.852 RESID 43 (H): H 8.807 8.807 8.541 0.266 RESID 44 (L): N 124.757 124.757 124.251 0.506 RESID 44 (L): HA 3.983 3.983 4.041 -0.058 RESID 44 (L): C 177.051 177.051 177.774 -0.723 RESID 44 (L): CA 58.790 58.790 56.677 2.113 RESID 44 (L): CB 41.240 41.240 40.993 0.247 RESID 44 (L): H 9.349 9.349 9.158 0.191 RESID 45 (K): N 121.424 121.424 119.265 2.159 RESID 45 (K): HA 3.584 3.584 3.868 -0.284 RESID 45 (K): C 176.867 176.867 178.316 -1.449 RESID 45 (K): CA 60.662 60.662 59.319 1.343 RESID 45 (K): CB 33.389 33.389 31.322 2.067 RESID 45 (K): H 8.543 8.543 7.680 0.863 RESID 46 (K): N 114.033 114.033 118.466 -4.433 RESID 46 (K): HA 4.087 4.087 4.281 -0.194 RESID 46 (K): C 178.977 178.977 178.350 0.627 RESID 46 (K): CA 58.615 58.615 58.555 0.060 RESID 46 (K): CB 31.643 31.643 31.842 -0.199 RESID 46 (K): H 7.517 7.517 7.447 0.070 RESID 47 (L): N 121.871 121.871 121.443 0.428 RESID 47 (L): HA 3.660 3.660 3.780 -0.120 RESID 47 (L): C 177.575 177.575 178.093 -0.518 RESID 47 (L): CA 58.514 58.514 57.631 0.883 RESID 47 (L): CB 41.890 41.890 41.856 0.034 RESID 47 (L): H 6.739 6.739 7.527 -0.788 RESID 48 (K): N 118.246 118.246 118.425 -0.179 RESID 48 (K): HA 3.081 3.081 4.147 -1.066 RESID 48 (K): C 178.700 178.700 178.754 -0.054 RESID 48 (K): CA 59.712 59.712 59.647 0.066 RESID 48 (K): CB 32.411 32.411 31.539 0.872 RESID 48 (K): H 7.556 7.556 8.518 -0.962 RESID 49 (E): N 118.092 118.092 119.323 -1.231 RESID 49 (E): HA 3.973 3.973 4.027 -0.054 RESID 49 (E): C 179.453 179.453 178.909 0.544 RESID 49 (E): CA 59.627 59.627 58.885 0.742 RESID 49 (E): CB 30.120 30.120 28.709 1.411 RESID 49 (E): H 8.500 8.500 8.125 0.375 RESID 50 (S): N 115.646 115.646 117.104 -1.458 RESID 50 (S): HA 4.260 4.260 4.159 0.101 RESID 50 (S): C 177.171 177.171 176.627 0.544 RESID 50 (S): CA 61.947 61.947 62.242 -0.296 RESID 50 (S): CB 63.258 63.258 63.177 0.081 RESID 50 (S): H 7.966 7.966 7.810 0.156 RESID 51 (Y): N 122.610 122.610 120.321 2.289 RESID 51 (Y): HA 4.026 4.026 4.424 -0.398 RESID 51 (Y): C 177.374 177.374 176.901 0.473 RESID 51 (Y): CA 63.608 63.608 60.091 3.517 RESID 51 (Y): CB 38.618 38.618 37.597 1.020 RESID 51 (Y): H 8.833 8.833 8.038 0.795 RESID 52 (C): N 117.395 117.395 119.658 -2.263 RESID 52 (C): HA 3.915 3.915 3.668 0.247 RESID 52 (C): C 177.182 177.182 176.586 0.596 RESID 52 (C): CA 65.108 65.108 64.391 0.717 RESID 52 (C): CB 26.151 26.151 27.177 -1.026 RESID 52 (C): H 8.676 8.676 7.252 1.424 RESID 53 (Q): N 119.196 119.196 118.907 0.289 RESID 53 (Q): HA 4.109 4.109 3.976 0.133 RESID 53 (Q): C 179.105 179.105 178.164 0.941 RESID 53 (Q): CA 58.973 58.973 58.305 0.668 RESID 53 (Q): CB 28.211 28.211 27.977 0.234 RESID 53 (Q): H 8.322 8.322 8.141 0.181 RESID 54 (R): N 120.139 120.139 119.866 0.273 RESID 54 (R): HA 4.018 4.018 4.107 -0.089 RESID 54 (R): C 178.300 178.300 178.640 -0.340 RESID 54 (R): CA 58.552 58.552 58.407 0.145 RESID 54 (R): CB 29.669 29.669 29.896 -0.227 RESID 54 (R): H 8.011 8.011 7.698 0.313 RESID 55 (Q): N 114.160 114.160 116.501 -2.341 RESID 55 (Q): HA 4.251 4.251 4.304 -0.053 RESID 55 (Q): C 176.410 176.410 177.092 -0.682 RESID 55 (Q): CA 55.119 55.119 57.096 -1.977 RESID 55 (Q): CB 29.424 29.424 29.456 -0.032 RESID 55 (Q): H 7.806 7.806 7.807 -0.001 RESID 56 (G): N 109.749 109.749 107.058 2.691 RESID 56 (G): C 174.908 174.908 174.022 0.886 RESID 56 (G): CA 46.658 46.658 45.206 1.452 RESID 56 (G): H 7.932 7.932 7.772 0.160 RESID 57 (V): N 111.990 111.990 116.565 -4.575 RESID 57 (V): HA 4.941 4.941 4.691 0.250 RESID 57 (V): CA 57.534 57.534 57.772 -0.238 RESID 57 (V): CB 32.697 32.697 33.311 -0.614 RESID 57 (V): H 7.651 7.651 7.550 0.101 RESID 58 (P): HA 4.528 4.528 4.544 -0.016 RESID 58 (P): C 179.169 179.169 177.376 1.793 RESID 58 (P): CA 62.211 62.211 62.387 -0.176 RESID 58 (P): CB 32.543 32.543 32.639 -0.096 RESID 59 (M): N 124.522 124.522 118.946 5.576 RESID 59 (M): HA 4.703 4.703 4.212 0.491 RESID 59 (M): C 177.459 177.459 175.838 1.621 RESID 59 (M): CA 58.247 58.247 57.761 0.486 RESID 59 (M): CB 32.795 32.795 32.439 0.356 RESID 59 (M): H 9.002 9.002 8.540 0.462 RESID 60 (N): N 113.185 113.185 113.192 -0.007 RESID 60 (N): HA 4.673 4.673 4.646 0.027 RESID 60 (N): C 175.674 175.674 176.151 -0.477 RESID 60 (N): CA 53.935 53.935 53.435 0.500 RESID 60 (N): CB 37.217 37.217 37.597 -0.381 RESID 60 (N): H 8.424 8.424 8.116 0.308 RESID 61 (S): N 113.092 113.092 114.352 -1.260 RESID 61 (S): HA 4.500 4.500 4.472 0.028 RESID 61 (S): C 173.455 173.455 173.320 0.135 RESID 61 (S): CA 59.609 59.609 59.876 -0.267 RESID 61 (S): CB 64.812 64.812 63.902 0.910 RESID 61 (S): H 7.931 7.931 7.693 0.238 RESID 62 (L): N 120.961 120.961 115.219 5.742 RESID 62 (L): HA 5.109 5.109 4.997 0.112 RESID 62 (L): C 175.588 175.588 175.472 0.116 RESID 62 (L): CA 53.575 53.575 52.718 0.857 RESID 62 (L): CB 46.262 46.262 45.642 0.620 RESID 62 (L): H 7.265 7.265 7.083 0.182 RESID 63 (R): N 120.142 120.142 118.392 1.750 RESID 63 (R): HA 4.668 4.668 4.264 0.404 RESID 63 (R): C 172.784 172.784 174.711 -1.927 RESID 63 (R): CA 54.488 54.488 54.280 0.208 RESID 63 (R): CB 33.111 33.111 32.294 0.817 RESID 63 (R): H 8.993 8.993 9.031 -0.038 RESID 64 (F): N 122.537 122.537 121.116 1.421 RESID 64 (F): HA 4.959 4.959 5.653 -0.694 RESID 64 (F): C 174.150 174.150 174.379 -0.229 RESID 64 (F): CA 56.347 56.347 54.838 1.509 RESID 64 (F): CB 40.762 40.762 39.873 0.889 RESID 64 (F): H 8.923 8.923 7.971 0.952 RESID 65 (L): N 124.212 124.212 119.565 4.647 RESID 65 (L): HA 5.290 5.290 5.684 -0.394 RESID 65 (L): C 175.903 175.903 174.379 1.524 RESID 65 (L): CA 53.729 53.729 53.561 0.168 RESID 65 (L): CB 46.385 46.385 46.261 0.124 RESID 65 (L): H 9.738 9.738 9.327 0.411 RESID 66 (F): N 119.384 119.384 121.389 -2.005 RESID 66 (F): HA 5.202 5.202 4.996 0.206 RESID 66 (F): C 175.017 175.017 174.727 0.290 RESID 66 (F): CA 56.291 56.291 57.360 -1.069 RESID 66 (F): CB 41.700 41.700 42.630 -0.930 RESID 66 (F): H 8.968 8.968 9.081 -0.113 RESID 67 (E): N 129.196 129.196 124.852 4.344 RESID 67 (E): HA 3.540 3.540 3.598 -0.058 RESID 67 (E): C 176.778 176.778 176.086 0.692 RESID 67 (E): CA 56.769 56.769 56.786 -0.017 RESID 67 (E): CB 26.897 26.897 27.280 -0.383 RESID 67 (E): H 9.381 9.381 8.816 0.565 RESID 68 (G): N 103.263 103.263 105.143 -1.880 RESID 68 (G): C 173.651 173.651 173.181 0.470 RESID 68 (G): CA 45.476 45.476 44.898 0.578 RESID 68 (G): H 8.858 8.858 8.259 0.599 RESID 69 (Q): N 120.732 120.732 118.598 2.134 RESID 69 (Q): HA 4.589 4.589 4.712 -0.123 RESID 69 (Q): C 175.204 175.204 174.462 0.742 RESID 69 (Q): CA 53.776 53.776 54.194 -0.418 RESID 69 (Q): CB 30.660 30.660 31.968 -1.308 RESID 69 (Q): H 7.996 7.996 8.072 -0.076 RESID 70 (R): N 125.102 125.102 123.948 1.154 RESID 70 (R): HA 4.395 4.395 4.753 -0.358 RESID 70 (R): C 177.004 177.004 176.123 0.881 RESID 70 (R): CA 57.305 57.305 56.072 1.233 RESID 70 (R): CB 30.511 30.511 31.122 -0.611 RESID 70 (R): H 8.823 8.823 8.752 0.071 RESID 71 (I): N 126.949 126.949 122.553 4.396 RESID 71 (I): HA 4.477 4.477 4.484 -0.007 RESID 71 (I): C 176.145 176.145 175.564 0.581 RESID 71 (I): CA 61.337 61.337 59.184 2.153 RESID 71 (I): CB 39.067 39.067 36.916 2.151 RESID 71 (I): H 9.020 9.020 8.656 0.364 RESID 72 (A): N 139.307 139.307 130.745 8.562 RESID 72 (A): HA 4.334 4.334 4.494 -0.160 RESID 72 (A): C 177.973 177.973 178.154 -0.181 RESID 72 (A): CA 50.785 50.785 50.100 0.685 RESID 72 (A): CB 18.407 18.407 21.097 -2.690 RESID 72 (A): H 10.910 10.910 7.951 2.959 RESID 73 (D): N 120.493 120.493 119.299 1.194 RESID 73 (D): HA 3.823 3.823 4.253 -0.430 RESID 73 (D): C 176.104 176.104 176.606 -0.502 RESID 73 (D): CA 57.113 57.113 57.168 -0.055 RESID 73 (D): CB 40.032 40.032 40.755 -0.723 RESID 73 (D): H 8.770 8.770 8.651 0.119 RESID 74 (N): N 109.526 109.526 114.152 -4.626 RESID 74 (N): HA 4.245 4.245 4.052 0.193 RESID 74 (N): C 176.050 176.050 174.442 1.608 RESID 74 (N): CA 52.073 52.073 52.533 -0.460 RESID 74 (N): CB 37.343 37.343 38.293 -0.950 RESID 74 (N): H 7.738 7.738 8.101 -0.363 RESID 75 (H): N 119.821 119.821 120.815 -0.994 RESID 75 (H): HA 4.908 4.908 4.550 0.358 RESID 75 (H): C 175.680 175.680 174.262 1.418 RESID 75 (H): CA 56.606 56.606 56.088 0.518 RESID 75 (H): CB 33.549 33.549 31.072 2.477 RESID 75 (H): H 7.149 7.149 7.580 -0.431 RESID 76 (T): N 108.304 108.304 115.252 -6.948 RESID 76 (T): HA 5.197 5.197 5.167 0.030 RESID 76 (T): CA 57.594 57.594 58.315 -0.721 RESID 76 (T): CB 70.033 70.033 70.455 -0.422 RESID 76 (T): H 7.303 7.303 8.338 -1.035 RESID 77 (P): HA 4.241 4.241 4.249 -0.008 RESID 77 (P): C 178.445 178.445 177.997 0.448 RESID 77 (P): CA 65.724 65.724 65.085 0.639 RESID 77 (P): CB 32.479 32.479 31.847 0.632 RESID 78 (K): N 115.329 115.329 115.101 0.228 RESID 78 (K): HA 3.956 3.956 4.066 -0.110 RESID 78 (K): C 179.328 179.328 178.557 0.771 RESID 78 (K): CA 59.012 59.012 59.054 -0.042 RESID 78 (K): CB 32.845 32.845 31.405 1.440 RESID 78 (K): H 8.073 8.073 8.459 -0.386 RESID 79 (E): N 120.840 120.840 119.737 1.103 RESID 79 (E): HA 3.957 3.957 4.133 -0.175 RESID 79 (E): C 178.566 178.566 178.412 0.154 RESID 79 (E): CA 58.790 58.790 58.448 0.342 RESID 79 (E): CB 30.290 30.290 29.521 0.769 RESID 79 (E): H 7.978 7.978 7.483 0.495 RESID 80 (L): N 115.072 115.072 117.536 -2.464 RESID 80 (L): HA 4.222 4.222 4.284 -0.062 RESID 80 (L): C 176.602 176.602 177.936 -1.334 RESID 80 (L): CA 54.613 54.613 55.413 -0.800 RESID 80 (L): CB 42.453 42.453 42.231 0.222 RESID 80 (L): H 7.486 7.486 8.160 -0.674 RESID 81 (G): N 108.019 108.019 106.386 1.633 RESID 81 (G): C 175.390 175.390 174.134 1.256 RESID 81 (G): CA 46.622 46.622 45.141 1.481 RESID 81 (G): H 7.644 7.644 7.489 0.155 RESID 82 (M): N 117.606 117.606 118.490 -0.884 RESID 82 (M): HA 4.185 4.185 5.063 -0.878 RESID 82 (M): C 174.482 174.482 175.189 -0.707 RESID 82 (M): CA 57.019 57.019 54.830 2.189 RESID 82 (M): CB 34.089 34.089 35.850 -1.762 RESID 82 (M): H 7.628 7.628 8.184 -0.556 RESID 83 (E): N 120.980 120.980 118.246 2.734 RESID 83 (E): HA 4.457 4.457 4.796 -0.339 RESID 83 (E): C 174.297 174.297 175.522 -1.225 RESID 83 (E): CA 53.875 53.875 53.992 -0.117 RESID 83 (E): CB 33.937 33.937 32.069 1.868 RESID 83 (E): H 9.314 9.314 8.329 0.985 RESID 84 (E): N 119.063 119.063 119.929 -0.866 RESID 84 (E): HA 4.199 4.199 4.188 0.011 RESID 84 (E): C 177.527 177.527 176.568 0.959 RESID 84 (E): CA 58.549 58.549 56.940 1.609 RESID 84 (E): CB 29.993 29.993 29.878 0.115 RESID 84 (E): H 8.341 8.341 8.564 -0.223 RESID 85 (E): N 118.840 118.840 117.578 1.262 RESID 85 (E): HA 3.645 3.645 3.862 -0.217 RESID 85 (E): C 175.047 175.047 175.415 -0.368 RESID 85 (E): CA 58.846 58.846 57.923 0.923 RESID 85 (E): CB 26.691 26.691 28.950 -2.259 RESID 85 (E): H 9.357 9.357 9.138 0.219 RESID 86 (D): N 120.217 120.217 119.991 0.226 RESID 86 (D): HA 4.880 4.880 4.611 0.269 RESID 86 (D): C 174.417 174.417 174.437 -0.020 RESID 86 (D): CA 55.822 55.822 55.317 0.505 RESID 86 (D): CB 41.926 41.926 42.342 -0.416 RESID 86 (D): H 8.155 8.155 7.640 0.515 RESID 87 (V): N 116.641 116.641 119.991 -3.350 RESID 87 (V): HA 4.924 4.924 5.109 -0.185 RESID 87 (V): C 176.064 176.064 174.613 1.451 RESID 87 (V): CA 61.311 61.311 60.089 1.222 RESID 87 (V): CB 35.067 35.067 34.993 0.074 RESID 87 (V): H 8.191 8.191 8.225 -0.034 RESID 88 (I): N 127.353 127.353 125.975 1.378 RESID 88 (I): HA 4.845 4.845 4.601 0.244 RESID 88 (I): C 174.967 174.967 173.914 1.053 RESID 88 (I): CA 59.381 59.381 59.797 -0.416 RESID 88 (I): CB 40.984 40.984 40.939 0.045 RESID 88 (I): H 9.165 9.165 9.066 0.099 RESID 89 (E): N 125.851 125.851 123.377 2.474 RESID 89 (E): HA 4.820 4.820 4.691 0.129 RESID 89 (E): C 175.262 175.262 174.881 0.381 RESID 89 (E): CA 55.158 55.158 54.833 0.325 RESID 89 (E): CB 33.359 33.359 32.475 0.884 RESID 89 (E): H 8.858 8.858 8.883 -0.025 RESID 90 (V): N 119.735 119.735 125.314 -5.579 RESID 90 (V): HA 4.817 4.817 5.273 -0.456 RESID 90 (V): C 174.870 174.870 174.572 0.298 RESID 90 (V): CA 59.412 59.412 60.808 -1.396 RESID 90 (V): CB 34.031 34.031 34.631 -0.600 RESID 90 (V): H 7.770 7.770 8.200 -0.430 RESID 91 (Y): N 124.243 124.243 123.088 1.155 RESID 91 (Y): HA 4.621 4.621 4.801 -0.180 RESID 91 (Y): C 174.588 174.588 174.971 -0.383 RESID 91 (Y): CA 56.018 56.018 56.819 -0.801 RESID 91 (Y): CB 42.641 42.641 42.712 -0.071 RESID 91 (Y): H 8.540 8.540 9.097 -0.557 RESID 92 (Q): N 120.784 120.784 119.023 1.761 RESID 92 (Q): HA 4.529 4.529 4.468 0.061 RESID 92 (Q): C 176.679 176.679 175.609 1.070 RESID 92 (Q): CA 56.135 56.135 55.315 0.820 RESID 92 (Q): CB 29.342 29.342 30.970 -1.627 RESID 92 (Q): H 8.726 8.726 8.778 -0.052 RESID 93 (E): N 125.131 125.131 121.701 3.430 RESID 93 (E): HA 4.364 4.364 4.503 -0.139 RESID 93 (E): C 176.244 176.244 176.980 -0.736 RESID 93 (E): CA 56.111 56.111 55.808 0.303 RESID 93 (E): CB 30.517 30.517 30.532 -0.014 RESID 93 (E): H 8.419 8.419 9.000 -0.581 RESID 94 (Q): N 122.912 122.912 119.650 3.262 RESID 94 (Q): HA 4.439 4.439 4.225 0.214 RESID 94 (Q): C 176.135 176.135 176.624 -0.489 RESID 94 (Q): CA 55.585 55.585 56.676 -1.091 RESID 94 (Q): CB 29.513 29.513 29.095 0.418 RESID 94 (Q): H 8.780 8.780 7.783 0.997 RESID 95 (T): N 116.094 116.094 113.367 2.727 RESID 95 (T): HA 4.294 4.294 4.274 0.020 RESID 95 (T): C 175.136 175.136 175.844 -0.708 RESID 95 (T): CA 61.971 61.971 63.306 -1.335 RESID 95 (T): CB 69.829 69.829 69.269 0.560 RESID 95 (T): H 8.392 8.392 8.442 -0.050 RESID 96 (G): N 111.858 111.858 108.796 3.062 RESID 96 (G): C 173.704 173.704 173.841 -0.137 RESID 96 (G): CA 45.424 45.424 44.789 0.635 RESID 96 (G): H 8.508 8.508 8.129 0.379 N HA C CA CB H RESID 3 (D): 0.886 -0.256 0.073 0.422 -0.174 0.012 RESID 4 (Q): 3.165 -0.024 0.051 0.079 1.199 0.318 RESID 5 (E): 0.915 -0.059 0.670 0.038 -0.055 0.288 RESID 6 (A): 0.730 -0.203 1.644 0.799 -2.073 0.088 RESID 7 (K): 2.094 -0.196 ----- -0.659 0.965 -0.161 RESID 8 (P): ----- -0.045 0.406 0.371 -0.016 ----- RESID 9 (S): 1.839 -0.276 0.257 0.112 0.197 0.173 RESID 10 (T): -1.849 -0.167 1.491 -0.308 -0.563 -0.099 RESID 11 (E): -0.546 -0.080 -0.116 0.229 -0.803 0.410 RESID 12 (D): -1.818 0.002 0.196 -0.238 1.611 -0.293 RESID 13 (L): -0.939 0.166 -0.160 -1.074 -0.071 -0.037 RESID 14 (G): 4.312 ----- 0.714 1.049 ----- 0.499 RESID 15 (D): -2.431 -0.058 1.224 -0.171 0.045 -0.094 RESID 16 (K): -1.973 -0.300 0.719 1.280 -5.155 0.076 RESID 17 (K): 1.541 -0.307 1.862 0.667 -1.601 0.106 RESID 18 (E): 3.640 -0.602 2.243 1.661 -1.806 -0.329 RESID 19 (G): 0.663 ----- -0.615 0.720 ----- -0.396 RESID 20 (E): 0.376 0.292 0.818 -0.383 1.199 -0.316 RESID 21 (Y): 5.230 -0.246 1.780 1.367 1.294 1.151 RESID 22 (I): 0.750 0.091 -1.003 0.513 0.645 0.043 RESID 23 (K): 4.792 -0.003 0.062 0.258 -0.799 0.321 RESID 24 (L): 2.955 -0.128 1.402 -1.208 -0.652 -0.132 RESID 25 (K): 0.486 -0.076 0.134 1.374 -1.599 0.104 RESID 26 (V): -0.115 0.328 2.023 1.139 -3.312 0.424 RESID 27 (I): 1.869 0.640 0.948 1.317 2.287 0.574 RESID 28 (G): 0.840 ----- 0.039 0.105 ----- 0.532 RESID 29 (Q): 1.888 -0.008 -0.812 0.099 0.090 -0.048 RESID 30 (D): 1.327 -0.178 0.347 -0.358 -1.315 0.266 RESID 31 (S): -2.244 -0.132 0.102 1.046 -0.075 0.036 RESID 32 (S): 0.364 0.002 -0.744 -0.113 0.657 -0.021 RESID 33 (E): -7.791 -0.048 -0.605 -0.331 2.212 0.102 RESID 34 (I): -0.519 -0.120 -0.423 0.751 1.201 0.342 RESID 35 (H): 1.038 0.669 0.253 0.844 -0.093 0.037 RESID 36 (F): -0.018 -0.074 0.716 1.005 2.881 1.042 RESID 37 (K): 3.290 -1.014 1.011 0.075 -0.737 0.287 RESID 38 (V): 2.442 0.335 0.171 -0.759 -0.162 0.240 RESID 39 (K): -0.217 -0.726 1.639 0.883 -3.418 0.153 RESID 40 (M): -0.058 -0.385 0.509 1.166 -0.804 -0.563 RESID 41 (T): -9.954 -0.224 0.137 -1.407 -0.778 -0.686 RESID 42 (T): 3.631 -0.246 0.625 2.803 -0.656 -0.397 RESID 43 (H): 5.310 -0.181 1.742 1.534 -0.852 0.266 RESID 44 (L): 0.506 -0.058 -0.723 2.113 0.247 0.191 RESID 45 (K): 2.159 -0.284 -1.449 1.343 2.067 0.863 RESID 46 (K): -4.433 -0.194 0.627 0.060 -0.199 0.070 RESID 47 (L): 0.428 -0.120 -0.518 0.883 0.034 -0.788 RESID 48 (K): -0.179 -1.066 -0.054 0.066 0.872 -0.962 RESID 49 (E): -1.231 -0.054 0.544 0.742 1.411 0.375 RESID 50 (S): -1.458 0.101 0.544 -0.296 0.081 0.156 RESID 51 (Y): 2.289 -0.398 0.473 3.517 1.020 0.795 RESID 52 (C): -2.263 0.247 0.596 0.717 -1.026 1.424 RESID 53 (Q): 0.289 0.133 0.941 0.668 0.234 0.181 RESID 54 (R): 0.273 -0.089 -0.340 0.145 -0.227 0.313 RESID 55 (Q): -2.341 -0.053 -0.682 -1.977 -0.032 -0.001 RESID 56 (G): 2.691 ----- 0.886 1.452 ----- 0.160 RESID 57 (V): -4.575 0.250 ----- -0.238 -0.614 0.101 RESID 58 (P): ----- -0.016 1.793 -0.176 -0.096 ----- RESID 59 (M): 5.576 0.491 1.621 0.486 0.356 0.462 RESID 60 (N): -0.007 0.027 -0.477 0.500 -0.381 0.308 RESID 61 (S): -1.260 0.028 0.135 -0.267 0.910 0.238 RESID 62 (L): 5.742 0.112 0.116 0.857 0.620 0.182 RESID 63 (R): 1.750 0.404 -1.927 0.208 0.817 -0.038 RESID 64 (F): 1.421 -0.694 -0.229 1.509 0.889 0.952 RESID 65 (L): 4.647 -0.394 1.524 0.168 0.124 0.411 RESID 66 (F): -2.005 0.206 0.290 -1.069 -0.930 -0.113 RESID 67 (E): 4.344 -0.058 0.692 -0.017 -0.383 0.565 RESID 68 (G): -1.880 ----- 0.470 0.578 ----- 0.599 RESID 69 (Q): 2.134 -0.123 0.742 -0.418 -1.308 -0.076 RESID 70 (R): 1.154 -0.358 0.881 1.233 -0.611 0.071 RESID 71 (I): 4.396 -0.007 0.581 2.153 2.151 0.364 RESID 72 (A): 8.562 -0.160 -0.181 0.685 -2.690 2.959 RESID 73 (D): 1.194 -0.430 -0.502 -0.055 -0.723 0.119 RESID 74 (N): -4.626 0.193 1.608 -0.460 -0.950 -0.363 RESID 75 (H): -0.994 0.358 1.418 0.518 2.477 -0.431 RESID 76 (T): -6.948 0.030 ----- -0.721 -0.422 -1.035 RESID 77 (P): ----- -0.008 0.448 0.639 0.632 ----- RESID 78 (K): 0.228 -0.110 0.771 -0.042 1.440 -0.386 RESID 79 (E): 1.103 -0.175 0.154 0.342 0.769 0.495 RESID 80 (L): -2.464 -0.062 -1.334 -0.800 0.222 -0.674 RESID 81 (G): 1.633 ----- 1.256 1.481 ----- 0.155 RESID 82 (M): -0.884 -0.878 -0.707 2.189 -1.762 -0.556 RESID 83 (E): 2.734 -0.339 -1.225 -0.117 1.868 0.985 RESID 84 (E): -0.866 0.011 0.959 1.609 0.115 -0.223 RESID 85 (E): 1.262 -0.217 -0.368 0.923 -2.259 0.219 RESID 86 (D): 0.226 0.269 -0.020 0.505 -0.416 0.515 RESID 87 (V): -3.350 -0.185 1.451 1.222 0.074 -0.034 RESID 88 (I): 1.378 0.244 1.053 -0.416 0.045 0.099 RESID 89 (E): 2.474 0.129 0.381 0.325 0.884 -0.025 RESID 90 (V): -5.579 -0.456 0.298 -1.396 -0.600 -0.430 RESID 91 (Y): 1.155 -0.180 -0.383 -0.801 -0.071 -0.557 RESID 92 (Q): 1.761 0.061 1.070 0.820 -1.627 -0.052 RESID 93 (E): 3.430 -0.139 -0.736 0.303 -0.014 -0.581 RESID 94 (Q): 3.262 0.214 -0.489 -1.091 0.418 0.997 RESID 95 (T): 2.727 0.020 -0.708 -1.335 0.560 -0.050 RESID 96 (G): 3.062 ----- -0.137 0.635 ----- 0.379 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 92 Average Difference: -0.602 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 102 Average Difference: 0.065 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 92 Average Difference: -0.352 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 95 Average Difference: -0.389 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 88 Average Difference: 0.084 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 92 Average Difference: -0.139 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.208 0.159 RESID 2 (S): HA 4.458 4.458 4.533 -0.075 RESID 2 (S): C 174.579 174.579 174.011 0.568 RESID 2 (S): CA 58.539 58.539 59.410 -0.871 RESID 2 (S): CB 63.940 63.940 63.974 -0.034 RESID 2 (S): H 8.127 8.127 8.011 0.116 RESID 3 (D): N 122.355 122.355 118.382 3.973 RESID 3 (D): HA 4.566 4.566 4.782 -0.216 RESID 3 (D): C 176.445 176.445 175.538 0.907 RESID 3 (D): CA 54.819 54.819 53.999 0.820 RESID 3 (D): CB 40.939 40.939 40.954 -0.015 RESID 3 (D): H 8.360 8.360 8.337 0.023 RESID 4 (Q): N 119.955 119.955 119.169 0.786 RESID 4 (Q): HA 4.262 4.262 4.379 -0.117 RESID 4 (Q): C 176.138 176.138 174.891 1.247 RESID 4 (Q): CA 55.933 55.933 56.297 -0.364 RESID 4 (Q): CB 29.411 29.411 28.977 0.434 RESID 4 (Q): H 8.250 8.250 8.529 -0.279 RESID 5 (E): N 121.392 121.392 118.261 3.131 RESID 5 (E): HA 4.203 4.203 4.603 -0.400 RESID 5 (E): C 176.137 176.137 174.767 1.370 RESID 5 (E): CA 56.480 56.480 55.178 1.302 RESID 5 (E): CB 30.261 30.261 32.365 -2.104 RESID 5 (E): H 8.292 8.292 7.721 0.571 RESID 6 (A): N 125.339 125.339 122.879 2.460 RESID 6 (A): HA 4.261 4.261 4.608 -0.347 RESID 6 (A): C 177.348 177.348 175.976 1.372 RESID 6 (A): CA 52.319 52.319 51.443 0.876 RESID 6 (A): CB 19.120 19.120 20.700 -1.580 RESID 6 (A): H 8.253 8.253 8.227 0.026 RESID 7 (K): N 122.299 122.299 120.452 1.847 RESID 7 (K): HA 4.573 4.573 4.694 -0.121 RESID 7 (K): CA 54.062 54.062 54.924 -0.862 RESID 7 (K): CB 32.588 32.588 32.288 0.300 RESID 7 (K): H 8.302 8.302 8.352 -0.050 RESID 8 (P): HA 4.425 4.425 4.395 0.030 RESID 8 (P): C 177.020 177.020 176.468 0.552 RESID 8 (P): CA 63.029 63.029 63.632 -0.603 RESID 8 (P): CB 32.158 32.158 31.837 0.321 RESID 9 (S): N 116.888 116.888 117.729 -0.841 RESID 9 (S): HA 4.479 4.479 4.597 -0.118 RESID 9 (S): C 174.261 174.261 174.589 -0.328 RESID 9 (S): CA 58.299 58.299 57.575 0.724 RESID 9 (S): CB 63.848 63.848 65.188 -1.340 RESID 9 (S): H 8.596 8.596 8.056 0.540 RESID 10 (T): N 115.838 115.838 116.172 -0.334 RESID 10 (T): HA 4.334 4.334 4.432 -0.098 RESID 10 (T): C 176.158 176.158 173.724 2.434 RESID 10 (T): CA 61.966 61.966 63.014 -1.048 RESID 10 (T): CB 69.581 69.581 69.190 0.391 RESID 10 (T): H 8.247 8.247 8.390 -0.143 RESID 11 (E): N 122.975 122.975 121.928 1.047 RESID 11 (E): HA 4.237 4.237 4.561 -0.324 RESID 11 (E): C 175.920 175.920 174.360 1.560 RESID 11 (E): CA 56.779 56.779 55.673 1.105 RESID 11 (E): CB 29.869 29.869 33.586 -3.717 RESID 11 (E): H 8.355 8.355 7.614 0.741 RESID 12 (D): N 122.117 122.117 124.776 -2.659 RESID 12 (D): HA 4.562 4.562 4.764 -0.202 RESID 12 (D): C 176.402 176.402 175.963 0.439 RESID 12 (D): CA 54.224 54.224 54.771 -0.547 RESID 12 (D): CB 41.161 41.161 41.654 -0.493 RESID 12 (D): H 8.411 8.411 8.536 -0.125 RESID 13 (L): N 123.695 123.695 123.071 0.624 RESID 13 (L): HA 4.306 4.306 4.660 -0.354 RESID 13 (L): C 178.231 178.231 178.013 0.218 RESID 13 (L): CA 55.384 55.384 54.716 0.668 RESID 13 (L): CB 42.132 42.132 43.213 -1.081 RESID 13 (L): H 8.391 8.391 8.355 0.036 RESID 14 (G): N 108.928 108.928 108.442 0.486 RESID 14 (G): C 174.014 174.014 173.274 0.740 RESID 14 (G): CA 45.600 45.600 44.531 1.069 RESID 14 (G): H 8.456 8.456 8.375 0.081 RESID 15 (D): N 120.427 120.427 120.520 -0.093 RESID 15 (D): HA 4.544 4.544 4.746 -0.202 RESID 15 (D): C 176.810 176.810 175.553 1.257 RESID 15 (D): CA 54.389 54.389 54.491 -0.102 RESID 15 (D): CB 41.153 41.153 41.186 -0.033 RESID 15 (D): H 8.207 8.207 8.133 0.074 RESID 16 (K): N 121.257 121.257 122.660 -1.403 RESID 16 (K): HA 4.269 4.269 4.607 -0.338 RESID 16 (K): C 176.470 176.470 175.442 1.028 RESID 16 (K): CA 56.579 56.579 55.299 1.280 RESID 16 (K): CB 29.470 29.470 34.557 -5.087 RESID 16 (K): H 8.302 8.302 8.403 -0.101 RESID 17 (K): N 122.205 122.205 120.778 1.427 RESID 17 (K): HA 4.267 4.267 4.432 -0.165 RESID 17 (K): C 176.837 176.837 175.407 1.430 RESID 17 (K): CA 56.177 56.177 56.213 -0.036 RESID 17 (K): CB 32.684 32.684 33.581 -0.897 RESID 17 (K): H 8.383 8.383 8.491 -0.108 RESID 18 (E): N 121.859 121.859 119.366 2.493 RESID 18 (E): HA 4.252 4.252 4.711 -0.459 RESID 18 (E): C 176.964 176.964 175.014 1.950 RESID 18 (E): CA 57.094 57.094 54.831 2.263 RESID 18 (E): CB 30.261 30.261 31.933 -1.672 RESID 18 (E): H 8.497 8.497 8.991 -0.494 RESID 19 (G): N 109.716 109.716 108.393 1.323 RESID 19 (G): C 173.520 173.520 173.158 0.362 RESID 19 (G): CA 45.386 45.386 44.952 0.434 RESID 19 (G): H 8.447 8.447 8.593 -0.146 RESID 20 (E): N 119.640 119.640 119.030 0.610 RESID 20 (E): HA 4.255 4.255 3.951 0.304 RESID 20 (E): C 175.453 175.453 174.525 0.928 RESID 20 (E): CA 56.726 56.726 56.983 -0.257 RESID 20 (E): CB 30.806 30.806 28.778 2.028 RESID 20 (E): H 8.227 8.227 8.550 -0.323 RESID 21 (Y): N 119.301 119.301 113.719 5.582 RESID 21 (Y): HA 5.083 5.083 4.743 0.340 RESID 21 (Y): C 175.805 175.805 174.264 1.541 RESID 21 (Y): CA 57.427 57.427 56.247 1.180 RESID 21 (Y): CB 41.620 41.620 40.532 1.088 RESID 21 (Y): H 8.367 8.367 7.219 1.148 RESID 22 (I): N 116.642 116.642 116.970 -0.328 RESID 22 (I): HA 4.787 4.787 4.663 0.124 RESID 22 (I): C 173.467 173.467 174.589 -1.122 RESID 22 (I): CA 59.685 59.685 59.311 0.374 RESID 22 (I): CB 42.383 42.383 41.617 0.766 RESID 22 (I): H 9.151 9.151 9.199 -0.048 RESID 23 (K): N 124.306 124.306 119.569 4.737 RESID 23 (K): HA 5.289 5.289 5.159 0.130 RESID 23 (K): C 175.553 175.553 175.788 -0.235 RESID 23 (K): CA 55.629 55.629 55.471 0.158 RESID 23 (K): CB 33.744 33.744 34.572 -0.828 RESID 23 (K): H 8.623 8.623 8.265 0.358 RESID 24 (L): N 124.177 124.177 121.462 2.715 RESID 24 (L): HA 4.974 4.974 5.139 -0.165 RESID 24 (L): C 175.910 175.910 174.268 1.642 RESID 24 (L): CA 52.835 52.835 54.151 -1.316 RESID 24 (L): CB 46.661 46.661 47.184 -0.523 RESID 24 (L): H 8.940 8.940 9.203 -0.263 RESID 25 (K): N 120.635 120.635 120.780 -0.145 RESID 25 (K): HA 4.714 4.714 4.842 -0.128 RESID 25 (K): C 174.125 174.125 174.107 0.018 RESID 25 (K): CA 55.122 55.122 53.422 1.700 RESID 25 (K): CB 34.919 34.919 36.542 -1.623 RESID 25 (K): H 8.621 8.621 8.818 -0.197 RESID 26 (V): N 124.130 124.130 124.724 -0.594 RESID 26 (V): HA 5.043 5.043 4.628 0.415 RESID 26 (V): C 176.195 176.195 174.314 1.881 RESID 26 (V): CA 61.193 61.193 60.629 0.564 RESID 26 (V): CB 32.270 32.270 35.658 -3.389 RESID 26 (V): H 9.113 9.113 8.640 0.473 RESID 27 (I): N 128.245 128.245 127.268 0.977 RESID 27 (I): HA 5.012 5.012 4.536 0.476 RESID 27 (I): C 175.976 175.976 175.349 0.627 RESID 27 (I): CA 59.910 59.910 58.427 1.483 RESID 27 (I): CB 39.851 39.851 37.383 2.468 RESID 27 (I): H 9.063 9.063 8.499 0.564 RESID 28 (G): N 113.332 113.332 113.028 0.304 RESID 28 (G): C 175.505 175.505 175.462 0.043 RESID 28 (G): CA 43.958 43.958 43.930 0.028 RESID 28 (G): H 8.485 8.485 8.231 0.254 RESID 29 (Q): N 120.493 120.493 119.635 0.858 RESID 29 (Q): HA 4.113 4.113 3.998 0.115 RESID 29 (Q): C 176.003 176.003 176.513 -0.510 RESID 29 (Q): CA 57.808 57.808 57.844 -0.036 RESID 29 (Q): CB 28.735 28.735 28.105 0.630 RESID 29 (Q): H 8.768 8.768 8.726 0.042 RESID 30 (D): N 118.342 118.342 117.972 0.370 RESID 30 (D): HA 4.537 4.537 4.660 -0.123 RESID 30 (D): C 176.461 176.461 175.418 1.043 RESID 30 (D): CA 53.271 53.271 53.113 0.158 RESID 30 (D): CB 39.867 39.867 40.483 -0.616 RESID 30 (D): H 8.335 8.335 7.810 0.525 RESID 31 (S): N 111.069 111.069 112.457 -1.388 RESID 31 (S): HA 4.044 4.044 4.037 0.007 RESID 31 (S): C 173.554 173.554 173.132 0.422 RESID 31 (S): CA 60.529 60.529 58.568 1.961 RESID 31 (S): CB 62.268 62.268 62.441 -0.173 RESID 31 (S): H 7.997 7.997 8.004 -0.007 RESID 32 (S): N 117.489 117.489 116.282 1.207 RESID 32 (S): HA 4.380 4.380 4.350 0.030 RESID 32 (S): C 173.550 173.550 174.539 -0.989 RESID 32 (S): CA 58.590 58.590 59.067 -0.477 RESID 32 (S): CB 64.008 64.008 63.736 0.272 RESID 32 (S): H 8.081 8.081 7.878 0.203 RESID 33 (E): N 121.738 121.738 129.345 -7.607 RESID 33 (E): HA 5.131 5.131 5.176 -0.045 RESID 33 (E): C 175.317 175.317 175.838 -0.521 RESID 33 (E): CA 55.212 55.212 55.548 -0.336 RESID 33 (E): CB 32.596 32.596 30.340 2.256 RESID 33 (E): H 8.616 8.616 8.601 0.015 RESID 34 (I): N 124.389 124.389 124.928 -0.539 RESID 34 (I): HA 4.359 4.359 4.461 -0.102 RESID 34 (I): C 174.612 174.612 175.040 -0.428 RESID 34 (I): CA 60.266 60.266 59.605 0.661 RESID 34 (I): CB 40.906 40.906 39.583 1.323 RESID 34 (I): H 8.670 8.670 8.330 0.340 RESID 35 (H): N 125.683 125.683 125.130 0.553 RESID 35 (H): HA 5.597 5.597 4.918 0.679 RESID 35 (H): C 174.902 174.902 174.557 0.345 RESID 35 (H): CA 54.765 54.765 54.157 0.608 RESID 35 (H): CB 32.411 32.411 32.538 -0.127 RESID 35 (H): H 8.699 8.699 8.619 0.080 RESID 36 (F): N 119.920 119.920 120.952 -1.032 RESID 36 (F): HA 4.949 4.949 5.012 -0.063 RESID 36 (F): C 174.000 174.000 173.488 0.512 RESID 36 (F): CA 57.003 57.003 56.398 0.605 RESID 36 (F): CB 44.431 44.431 41.087 3.344 RESID 36 (F): H 9.103 9.103 8.530 0.573 RESID 37 (K): N 123.747 123.747 123.477 0.270 RESID 37 (K): HA 4.294 4.294 5.345 -1.051 RESID 37 (K): C 176.145 176.145 175.489 0.656 RESID 37 (K): CA 55.448 55.448 55.582 -0.134 RESID 37 (K): CB 33.467 33.467 34.215 -0.748 RESID 37 (K): H 8.787 8.787 8.518 0.269 RESID 38 (V): N 119.736 119.736 119.588 0.148 RESID 38 (V): HA 4.957 4.957 4.692 0.265 RESID 38 (V): C 174.245 174.245 174.457 -0.212 RESID 38 (V): CA 58.935 58.935 59.482 -0.547 RESID 38 (V): CB 35.429 35.429 35.244 0.185 RESID 38 (V): H 9.138 9.138 9.090 0.048 RESID 39 (K): N 122.359 122.359 120.267 2.092 RESID 39 (K): HA 3.837 3.837 4.480 -0.643 RESID 39 (K): C 179.383 179.383 177.964 1.419 RESID 39 (K): CA 56.814 56.814 56.635 0.179 RESID 39 (K): CB 30.576 30.576 33.458 -2.882 RESID 39 (K): H 8.611 8.611 8.381 0.230 RESID 40 (M): N 119.929 119.929 117.667 2.262 RESID 40 (M): HA 4.103 4.103 4.471 -0.368 RESID 40 (M): C 176.546 176.546 177.116 -0.570 RESID 40 (M): CA 57.320 57.320 58.355 -1.035 RESID 40 (M): CB 30.903 30.903 33.250 -2.347 RESID 40 (M): H 8.562 8.562 9.024 -0.462 RESID 41 (T): N 100.263 100.263 110.819 -10.556 RESID 41 (T): HA 4.349 4.349 4.353 -0.004 RESID 41 (T): C 174.506 174.506 174.278 0.228 RESID 41 (T): CA 60.147 60.147 61.502 -1.355 RESID 41 (T): CB 68.836 68.836 68.076 0.760 RESID 41 (T): H 6.974 6.974 8.118 -1.144 RESID 42 (T): N 120.616 120.616 115.884 4.732 RESID 42 (T): HA 4.187 4.187 4.478 -0.291 RESID 42 (T): C 174.052 174.052 172.940 1.112 RESID 42 (T): CA 63.153 63.153 60.047 3.106 RESID 42 (T): CB 69.645 69.645 70.613 -0.968 RESID 42 (T): H 7.192 7.192 7.295 -0.103 RESID 43 (H): N 126.236 126.236 119.962 6.274 RESID 43 (H): HA 4.411 4.411 4.568 -0.157 RESID 43 (H): C 178.431 178.431 176.576 1.855 RESID 43 (H): CA 57.366 57.366 55.630 1.736 RESID 43 (H): CB 30.155 30.155 31.289 -1.134 RESID 43 (H): H 8.807 8.807 8.520 0.287 RESID 44 (L): N 124.757 124.757 124.087 0.670 RESID 44 (L): HA 3.983 3.983 4.120 -0.137 RESID 44 (L): C 177.051 177.051 178.045 -0.994 RESID 44 (L): CA 58.790 58.790 55.967 2.823 RESID 44 (L): CB 41.240 41.240 40.889 0.351 RESID 44 (L): H 9.349 9.349 9.058 0.291 RESID 45 (K): N 121.424 121.424 119.138 2.286 RESID 45 (K): HA 3.584 3.584 3.874 -0.290 RESID 45 (K): C 176.867 176.867 178.282 -1.415 RESID 45 (K): CA 60.662 60.662 59.271 1.391 RESID 45 (K): CB 33.389 33.389 31.361 2.028 RESID 45 (K): H 8.543 8.543 7.760 0.783 RESID 46 (K): N 114.033 114.033 118.361 -4.328 RESID 46 (K): HA 4.087 4.087 4.119 -0.032 RESID 46 (K): C 178.977 178.977 178.396 0.581 RESID 46 (K): CA 58.615 58.615 58.309 0.306 RESID 46 (K): CB 31.643 31.643 31.598 0.045 RESID 46 (K): H 7.517 7.517 7.444 0.073 RESID 47 (L): N 121.871 121.871 121.976 -0.105 RESID 47 (L): HA 3.660 3.660 3.836 -0.176 RESID 47 (L): C 177.575 177.575 177.671 -0.096 RESID 47 (L): CA 58.514 58.514 57.902 0.612 RESID 47 (L): CB 41.890 41.890 41.944 -0.054 RESID 47 (L): H 6.739 6.739 7.298 -0.559 RESID 48 (K): N 118.246 118.246 118.236 0.010 RESID 48 (K): HA 3.081 3.081 4.091 -1.010 RESID 48 (K): C 178.700 178.700 178.675 0.025 RESID 48 (K): CA 59.712 59.712 59.646 0.066 RESID 48 (K): CB 32.411 32.411 31.542 0.869 RESID 48 (K): H 7.556 7.556 8.487 -0.931 RESID 49 (E): N 118.092 118.092 118.505 -0.413 RESID 49 (E): HA 3.973 3.973 3.953 0.020 RESID 49 (E): C 179.453 179.453 178.743 0.710 RESID 49 (E): CA 59.627 59.627 58.962 0.665 RESID 49 (E): CB 30.120 30.120 28.479 1.641 RESID 49 (E): H 8.500 8.500 7.972 0.528 RESID 50 (S): N 115.646 115.646 116.734 -1.088 RESID 50 (S): HA 4.260 4.260 4.161 0.099 RESID 50 (S): C 177.171 177.171 176.622 0.549 RESID 50 (S): CA 61.947 61.947 61.149 0.798 RESID 50 (S): CB 63.258 63.258 62.953 0.305 RESID 50 (S): H 7.966 7.966 7.558 0.408 RESID 51 (Y): N 122.610 122.610 119.656 2.954 RESID 51 (Y): HA 4.026 4.026 4.479 -0.453 RESID 51 (Y): C 177.374 177.374 177.353 0.021 RESID 51 (Y): CA 63.608 63.608 59.908 3.700 RESID 51 (Y): CB 38.618 38.618 37.273 1.345 RESID 51 (Y): H 8.833 8.833 7.985 0.848 RESID 52 (C): N 117.395 117.395 119.675 -2.280 RESID 52 (C): HA 3.915 3.915 3.801 0.114 RESID 52 (C): C 177.182 177.182 176.650 0.532 RESID 52 (C): CA 65.108 65.108 64.326 0.782 RESID 52 (C): CB 26.151 26.151 27.221 -1.070 RESID 52 (C): H 8.676 8.676 7.264 1.412 RESID 53 (Q): N 119.196 119.196 118.926 0.270 RESID 53 (Q): HA 4.109 4.109 3.973 0.136 RESID 53 (Q): C 179.105 179.105 178.135 0.970 RESID 53 (Q): CA 58.973 58.973 58.310 0.663 RESID 53 (Q): CB 28.211 28.211 27.941 0.270 RESID 53 (Q): H 8.322 8.322 8.221 0.101 RESID 54 (R): N 120.139 120.139 119.423 0.716 RESID 54 (R): HA 4.018 4.018 4.147 -0.129 RESID 54 (R): C 178.300 178.300 178.264 0.036 RESID 54 (R): CA 58.552 58.552 58.382 0.170 RESID 54 (R): CB 29.669 29.669 29.853 -0.184 RESID 54 (R): H 8.011 8.011 7.781 0.230 RESID 55 (Q): N 114.160 114.160 116.450 -2.290 RESID 55 (Q): HA 4.251 4.251 4.334 -0.083 RESID 55 (Q): C 176.410 176.410 177.010 -0.600 RESID 55 (Q): CA 55.119 55.119 56.656 -1.537 RESID 55 (Q): CB 29.424 29.424 29.508 -0.084 RESID 55 (Q): H 7.806 7.806 7.640 0.166 RESID 56 (G): N 109.749 109.749 107.821 1.928 RESID 56 (G): C 174.908 174.908 174.021 0.887 RESID 56 (G): CA 46.658 46.658 45.225 1.433 RESID 56 (G): H 7.932 7.932 7.762 0.170 RESID 57 (V): N 111.990 111.990 115.778 -3.788 RESID 57 (V): HA 4.941 4.941 4.709 0.232 RESID 57 (V): CA 57.534 57.534 58.044 -0.510 RESID 57 (V): CB 32.697 32.697 33.832 -1.135 RESID 57 (V): H 7.651 7.651 7.444 0.207 RESID 58 (P): HA 4.528 4.528 4.622 -0.094 RESID 58 (P): C 179.169 179.169 177.005 2.164 RESID 58 (P): CA 62.211 62.211 62.931 -0.721 RESID 58 (P): CB 32.543 32.543 32.628 -0.085 RESID 59 (M): N 124.522 124.522 119.124 5.398 RESID 59 (M): HA 4.703 4.703 4.240 0.463 RESID 59 (M): C 177.459 177.459 175.921 1.538 RESID 59 (M): CA 58.247 58.247 57.707 0.540 RESID 59 (M): CB 32.795 32.795 32.495 0.300 RESID 59 (M): H 9.002 9.002 8.549 0.453 RESID 60 (N): N 113.185 113.185 112.328 0.857 RESID 60 (N): HA 4.673 4.673 4.656 0.017 RESID 60 (N): C 175.674 175.674 175.904 -0.230 RESID 60 (N): CA 53.935 53.935 54.066 -0.131 RESID 60 (N): CB 37.217 37.217 38.327 -1.110 RESID 60 (N): H 8.424 8.424 8.194 0.230 RESID 61 (S): N 113.092 113.092 114.825 -1.733 RESID 61 (S): HA 4.500 4.500 4.509 -0.009 RESID 61 (S): C 173.455 173.455 173.274 0.181 RESID 61 (S): CA 59.609 59.609 60.149 -0.540 RESID 61 (S): CB 64.812 64.812 64.620 0.192 RESID 61 (S): H 7.931 7.931 7.604 0.327 RESID 62 (L): N 120.961 120.961 116.956 4.005 RESID 62 (L): HA 5.109 5.109 5.123 -0.014 RESID 62 (L): C 175.588 175.588 175.359 0.229 RESID 62 (L): CA 53.575 53.575 53.106 0.469 RESID 62 (L): CB 46.262 46.262 44.772 1.490 RESID 62 (L): H 7.265 7.265 7.246 0.019 RESID 63 (R): N 120.142 120.142 119.875 0.267 RESID 63 (R): HA 4.668 4.668 4.288 0.380 RESID 63 (R): C 172.784 172.784 175.195 -2.411 RESID 63 (R): CA 54.488 54.488 54.588 -0.100 RESID 63 (R): CB 33.111 33.111 32.061 1.050 RESID 63 (R): H 8.993 8.993 8.842 0.151 RESID 64 (F): N 122.537 122.537 121.909 0.628 RESID 64 (F): HA 4.959 4.959 5.639 -0.680 RESID 64 (F): C 174.150 174.150 174.421 -0.271 RESID 64 (F): CA 56.347 56.347 54.858 1.489 RESID 64 (F): CB 40.762 40.762 39.578 1.184 RESID 64 (F): H 8.923 8.923 7.977 0.946 RESID 65 (L): N 124.212 124.212 119.808 4.404 RESID 65 (L): HA 5.290 5.290 5.726 -0.436 RESID 65 (L): C 175.903 175.903 174.421 1.482 RESID 65 (L): CA 53.729 53.729 53.422 0.307 RESID 65 (L): CB 46.385 46.385 46.224 0.161 RESID 65 (L): H 9.738 9.738 9.323 0.415 RESID 66 (F): N 119.384 119.384 121.307 -1.923 RESID 66 (F): HA 5.202 5.202 5.010 0.192 RESID 66 (F): C 175.017 175.017 174.757 0.260 RESID 66 (F): CA 56.291 56.291 57.289 -0.998 RESID 66 (F): CB 41.700 41.700 42.749 -1.049 RESID 66 (F): H 8.968 8.968 9.066 -0.098 RESID 67 (E): N 129.196 129.196 124.681 4.515 RESID 67 (E): HA 3.540 3.540 3.590 -0.050 RESID 67 (E): C 176.778 176.778 176.151 0.627 RESID 67 (E): CA 56.769 56.769 56.850 -0.081 RESID 67 (E): CB 26.897 26.897 27.405 -0.509 RESID 67 (E): H 9.381 9.381 8.777 0.604 RESID 68 (G): N 103.263 103.263 104.858 -1.595 RESID 68 (G): C 173.651 173.651 172.901 0.750 RESID 68 (G): CA 45.476 45.476 45.017 0.459 RESID 68 (G): H 8.858 8.858 8.279 0.579 RESID 69 (Q): N 120.732 120.732 118.415 2.317 RESID 69 (Q): HA 4.589 4.589 4.743 -0.154 RESID 69 (Q): C 175.204 175.204 174.753 0.451 RESID 69 (Q): CA 53.776 53.776 53.749 0.027 RESID 69 (Q): CB 30.660 30.660 31.875 -1.215 RESID 69 (Q): H 7.996 7.996 8.076 -0.080 RESID 70 (R): N 125.102 125.102 124.891 0.211 RESID 70 (R): HA 4.395 4.395 4.670 -0.275 RESID 70 (R): C 177.004 177.004 175.528 1.476 RESID 70 (R): CA 57.305 57.305 55.616 1.689 RESID 70 (R): CB 30.511 30.511 30.691 -0.180 RESID 70 (R): H 8.823 8.823 8.764 0.059 RESID 71 (I): N 126.949 126.949 123.443 3.506 RESID 71 (I): HA 4.477 4.477 4.411 0.066 RESID 71 (I): C 176.145 176.145 175.541 0.604 RESID 71 (I): CA 61.337 61.337 59.660 1.677 RESID 71 (I): CB 39.067 39.067 36.568 2.499 RESID 71 (I): H 9.020 9.020 8.563 0.457 RESID 72 (A): N 139.307 139.307 130.994 8.313 RESID 72 (A): HA 4.334 4.334 4.452 -0.118 RESID 72 (A): C 177.973 177.973 178.129 -0.156 RESID 72 (A): CA 50.785 50.785 50.180 0.605 RESID 72 (A): CB 18.407 18.407 20.977 -2.570 RESID 72 (A): H 10.910 10.910 7.975 2.935 RESID 73 (D): N 120.493 120.493 119.271 1.222 RESID 73 (D): HA 3.823 3.823 4.262 -0.439 RESID 73 (D): C 176.104 176.104 176.519 -0.415 RESID 73 (D): CA 57.113 57.113 56.947 0.166 RESID 73 (D): CB 40.032 40.032 40.789 -0.757 RESID 73 (D): H 8.770 8.770 8.625 0.145 RESID 74 (N): N 109.526 109.526 114.595 -5.069 RESID 74 (N): HA 4.245 4.245 4.199 0.046 RESID 74 (N): C 176.050 176.050 174.644 1.406 RESID 74 (N): CA 52.073 52.073 52.544 -0.471 RESID 74 (N): CB 37.343 37.343 38.579 -1.236 RESID 74 (N): H 7.738 7.738 8.167 -0.429 RESID 75 (H): N 119.821 119.821 120.648 -0.827 RESID 75 (H): HA 4.908 4.908 4.641 0.267 RESID 75 (H): C 175.680 175.680 174.043 1.637 RESID 75 (H): CA 56.606 56.606 55.688 0.918 RESID 75 (H): CB 33.549 33.549 31.279 2.270 RESID 75 (H): H 7.149 7.149 7.522 -0.373 RESID 76 (T): N 108.304 108.304 114.639 -6.335 RESID 76 (T): HA 5.197 5.197 5.182 0.015 RESID 76 (T): CA 57.594 57.594 57.736 -0.142 RESID 76 (T): CB 70.033 70.033 70.945 -0.912 RESID 76 (T): H 7.303 7.303 8.340 -1.037 RESID 77 (P): HA 4.241 4.241 4.133 0.108 RESID 77 (P): C 178.445 178.445 178.015 0.430 RESID 77 (P): CA 65.724 65.724 65.244 0.480 RESID 77 (P): CB 32.479 32.479 31.840 0.639 RESID 78 (K): N 115.329 115.329 115.931 -0.602 RESID 78 (K): HA 3.956 3.956 4.067 -0.111 RESID 78 (K): C 179.328 179.328 178.803 0.525 RESID 78 (K): CA 59.012 59.012 59.092 -0.080 RESID 78 (K): CB 32.845 32.845 31.605 1.240 RESID 78 (K): H 8.073 8.073 7.604 0.469 RESID 79 (E): N 120.840 120.840 119.696 1.144 RESID 79 (E): HA 3.957 3.957 4.126 -0.169 RESID 79 (E): C 178.566 178.566 178.433 0.133 RESID 79 (E): CA 58.790 58.790 58.486 0.304 RESID 79 (E): CB 30.290 30.290 29.474 0.816 RESID 79 (E): H 7.978 7.978 7.475 0.503 RESID 80 (L): N 115.072 115.072 117.344 -2.272 RESID 80 (L): HA 4.222 4.222 4.303 -0.081 RESID 80 (L): C 176.602 176.602 177.856 -1.254 RESID 80 (L): CA 54.613 54.613 55.447 -0.834 RESID 80 (L): CB 42.453 42.453 42.306 0.146 RESID 80 (L): H 7.486 7.486 8.096 -0.610 RESID 81 (G): N 108.019 108.019 106.357 1.662 RESID 81 (G): C 175.390 175.390 174.181 1.209 RESID 81 (G): CA 46.622 46.622 45.119 1.503 RESID 81 (G): H 7.644 7.644 7.500 0.144 RESID 82 (M): N 117.606 117.606 117.988 -0.382 RESID 82 (M): HA 4.185 4.185 4.776 -0.591 RESID 82 (M): C 174.482 174.482 174.863 -0.381 RESID 82 (M): CA 57.019 57.019 54.819 2.200 RESID 82 (M): CB 34.089 34.089 35.438 -1.349 RESID 82 (M): H 7.628 7.628 8.229 -0.601 RESID 83 (E): N 120.980 120.980 118.161 2.819 RESID 83 (E): HA 4.457 4.457 4.718 -0.261 RESID 83 (E): C 174.297 174.297 175.390 -1.093 RESID 83 (E): CA 53.875 53.875 54.325 -0.450 RESID 83 (E): CB 33.937 33.937 32.178 1.759 RESID 83 (E): H 9.314 9.314 7.807 1.507 RESID 84 (E): N 119.063 119.063 121.320 -2.257 RESID 84 (E): HA 4.199 4.199 4.076 0.123 RESID 84 (E): C 177.527 177.527 176.552 0.975 RESID 84 (E): CA 58.549 58.549 56.971 1.578 RESID 84 (E): CB 29.993 29.993 28.568 1.425 RESID 84 (E): H 8.341 8.341 8.663 -0.322 RESID 85 (E): N 118.840 118.840 121.669 -2.829 RESID 85 (E): HA 3.645 3.645 3.954 -0.309 RESID 85 (E): C 175.047 175.047 175.771 -0.724 RESID 85 (E): CA 58.846 58.846 57.621 1.224 RESID 85 (E): CB 26.691 26.691 29.444 -2.753 RESID 85 (E): H 9.357 9.357 9.085 0.272 RESID 86 (D): N 120.217 120.217 119.399 0.818 RESID 86 (D): HA 4.880 4.880 4.592 0.288 RESID 86 (D): C 174.417 174.417 174.206 0.211 RESID 86 (D): CA 55.822 55.822 55.801 0.021 RESID 86 (D): CB 41.926 41.926 42.561 -0.635 RESID 86 (D): H 8.155 8.155 7.759 0.396 RESID 87 (V): N 116.641 116.641 119.879 -3.238 RESID 87 (V): HA 4.924 4.924 5.197 -0.273 RESID 87 (V): C 176.064 176.064 174.690 1.374 RESID 87 (V): CA 61.311 61.311 60.126 1.185 RESID 87 (V): CB 35.067 35.067 34.977 0.090 RESID 87 (V): H 8.191 8.191 8.312 -0.121 RESID 88 (I): N 127.353 127.353 125.622 1.731 RESID 88 (I): HA 4.845 4.845 4.650 0.195 RESID 88 (I): C 174.967 174.967 173.869 1.098 RESID 88 (I): CA 59.381 59.381 59.859 -0.478 RESID 88 (I): CB 40.984 40.984 41.210 -0.226 RESID 88 (I): H 9.165 9.165 9.081 0.084 RESID 89 (E): N 125.851 125.851 123.422 2.429 RESID 89 (E): HA 4.820 4.820 4.747 0.073 RESID 89 (E): C 175.262 175.262 174.921 0.341 RESID 89 (E): CA 55.158 55.158 54.627 0.531 RESID 89 (E): CB 33.359 33.359 32.347 1.012 RESID 89 (E): H 8.858 8.858 8.915 -0.057 RESID 90 (V): N 119.735 119.735 126.086 -6.351 RESID 90 (V): HA 4.817 4.817 5.429 -0.612 RESID 90 (V): C 174.870 174.870 174.509 0.361 RESID 90 (V): CA 59.412 59.412 60.560 -1.149 RESID 90 (V): CB 34.031 34.031 34.494 -0.463 RESID 90 (V): H 7.770 7.770 8.284 -0.514 RESID 91 (Y): N 124.243 124.243 124.948 -0.705 RESID 91 (Y): HA 4.621 4.621 4.745 -0.124 RESID 91 (Y): C 174.588 174.588 174.586 0.002 RESID 91 (Y): CA 56.018 56.018 57.025 -1.007 RESID 91 (Y): CB 42.641 42.641 42.218 0.423 RESID 91 (Y): H 8.540 8.540 9.256 -0.716 RESID 92 (Q): N 120.784 120.784 120.193 0.591 RESID 92 (Q): HA 4.529 4.529 4.717 -0.188 RESID 92 (Q): C 176.679 176.679 175.186 1.493 RESID 92 (Q): CA 56.135 56.135 55.255 0.880 RESID 92 (Q): CB 29.342 29.342 29.883 -0.541 RESID 92 (Q): H 8.726 8.726 8.769 -0.043 RESID 93 (E): N 125.131 125.131 122.942 2.189 RESID 93 (E): HA 4.364 4.364 4.501 -0.137 RESID 93 (E): C 176.244 176.244 176.759 -0.515 RESID 93 (E): CA 56.111 56.111 55.410 0.701 RESID 93 (E): CB 30.517 30.517 30.282 0.235 RESID 93 (E): H 8.419 8.419 8.973 -0.554 RESID 94 (Q): N 122.912 122.912 120.137 2.775 RESID 94 (Q): HA 4.439 4.439 4.193 0.246 RESID 94 (Q): C 176.135 176.135 176.308 -0.173 RESID 94 (Q): CA 55.585 55.585 56.819 -1.234 RESID 94 (Q): CB 29.513 29.513 29.253 0.260 RESID 94 (Q): H 8.780 8.780 7.968 0.812 RESID 95 (T): N 116.094 116.094 111.369 4.725 RESID 95 (T): HA 4.294 4.294 4.670 -0.376 RESID 95 (T): C 175.136 175.136 173.079 2.057 RESID 95 (T): CA 61.971 61.971 61.772 0.199 RESID 95 (T): CB 69.829 69.829 70.196 -0.367 RESID 95 (T): H 8.392 8.392 8.581 -0.189 RESID 96 (G): N 111.858 111.858 109.175 2.683 RESID 96 (G): C 173.704 173.704 174.595 -0.891 RESID 96 (G): CA 45.424 45.424 44.754 0.670 RESID 96 (G): H 8.508 8.508 9.149 -0.641 N HA C CA CB H RESID 3 (D): 3.973 -0.216 0.907 0.820 -0.015 0.023 RESID 4 (Q): 0.786 -0.117 1.247 -0.364 0.434 -0.279 RESID 5 (E): 3.131 -0.400 1.370 1.302 -2.104 0.571 RESID 6 (A): 2.460 -0.347 1.372 0.876 -1.580 0.026 RESID 7 (K): 1.847 -0.121 ----- -0.862 0.300 -0.050 RESID 8 (P): ----- 0.030 0.552 -0.603 0.321 ----- RESID 9 (S): -0.841 -0.118 -0.328 0.724 -1.340 0.540 RESID 10 (T): -0.334 -0.098 2.434 -1.048 0.391 -0.143 RESID 11 (E): 1.047 -0.324 1.560 1.105 -3.717 0.741 RESID 12 (D): -2.659 -0.202 0.439 -0.547 -0.493 -0.125 RESID 13 (L): 0.624 -0.354 0.218 0.668 -1.081 0.036 RESID 14 (G): 0.486 ----- 0.740 1.069 ----- 0.081 RESID 15 (D): -0.093 -0.202 1.257 -0.102 -0.033 0.074 RESID 16 (K): -1.403 -0.338 1.028 1.280 -5.087 -0.101 RESID 17 (K): 1.427 -0.165 1.430 -0.036 -0.897 -0.108 RESID 18 (E): 2.493 -0.459 1.950 2.263 -1.672 -0.494 RESID 19 (G): 1.323 ----- 0.362 0.434 ----- -0.146 RESID 20 (E): 0.610 0.304 0.928 -0.257 2.028 -0.323 RESID 21 (Y): 5.582 0.340 1.541 1.180 1.088 1.148 RESID 22 (I): -0.328 0.124 -1.122 0.374 0.766 -0.048 RESID 23 (K): 4.737 0.130 -0.235 0.158 -0.828 0.358 RESID 24 (L): 2.715 -0.165 1.642 -1.316 -0.523 -0.263 RESID 25 (K): -0.145 -0.128 0.018 1.700 -1.623 -0.197 RESID 26 (V): -0.594 0.415 1.881 0.564 -3.389 0.473 RESID 27 (I): 0.977 0.476 0.627 1.483 2.468 0.564 RESID 28 (G): 0.304 ----- 0.043 0.028 ----- 0.254 RESID 29 (Q): 0.858 0.115 -0.510 -0.036 0.630 0.042 RESID 30 (D): 0.370 -0.123 1.043 0.158 -0.616 0.525 RESID 31 (S): -1.388 0.007 0.422 1.961 -0.173 -0.007 RESID 32 (S): 1.207 0.030 -0.989 -0.477 0.272 0.203 RESID 33 (E): -7.607 -0.045 -0.521 -0.336 2.256 0.015 RESID 34 (I): -0.539 -0.102 -0.428 0.661 1.323 0.340 RESID 35 (H): 0.553 0.679 0.345 0.608 -0.127 0.080 RESID 36 (F): -1.032 -0.063 0.512 0.605 3.344 0.573 RESID 37 (K): 0.270 -1.051 0.656 -0.134 -0.748 0.269 RESID 38 (V): 0.148 0.265 -0.212 -0.547 0.185 0.048 RESID 39 (K): 2.092 -0.643 1.419 0.179 -2.882 0.230 RESID 40 (M): 2.262 -0.368 -0.570 -1.035 -2.347 -0.462 RESID 41 (T): -10.556 -0.004 0.228 -1.355 0.760 -1.144 RESID 42 (T): 4.732 -0.291 1.112 3.106 -0.968 -0.103 RESID 43 (H): 6.274 -0.157 1.855 1.736 -1.134 0.287 RESID 44 (L): 0.670 -0.137 -0.994 2.823 0.351 0.291 RESID 45 (K): 2.286 -0.290 -1.415 1.391 2.028 0.783 RESID 46 (K): -4.328 -0.032 0.581 0.306 0.045 0.073 RESID 47 (L): -0.105 -0.176 -0.096 0.612 -0.054 -0.559 RESID 48 (K): 0.010 -1.010 0.025 0.066 0.869 -0.931 RESID 49 (E): -0.413 0.020 0.710 0.665 1.641 0.528 RESID 50 (S): -1.088 0.099 0.549 0.798 0.305 0.408 RESID 51 (Y): 2.954 -0.453 0.021 3.700 1.345 0.848 RESID 52 (C): -2.280 0.114 0.532 0.782 -1.070 1.412 RESID 53 (Q): 0.270 0.136 0.970 0.663 0.270 0.101 RESID 54 (R): 0.716 -0.129 0.036 0.170 -0.184 0.230 RESID 55 (Q): -2.290 -0.083 -0.600 -1.537 -0.084 0.166 RESID 56 (G): 1.928 ----- 0.887 1.433 ----- 0.170 RESID 57 (V): -3.788 0.232 ----- -0.510 -1.135 0.207 RESID 58 (P): ----- -0.094 2.164 -0.721 -0.085 ----- RESID 59 (M): 5.398 0.463 1.538 0.540 0.300 0.453 RESID 60 (N): 0.857 0.017 -0.230 -0.131 -1.110 0.230 RESID 61 (S): -1.733 -0.009 0.181 -0.540 0.192 0.327 RESID 62 (L): 4.005 -0.014 0.229 0.469 1.490 0.019 RESID 63 (R): 0.267 0.380 -2.411 -0.100 1.050 0.151 RESID 64 (F): 0.628 -0.680 -0.271 1.489 1.184 0.946 RESID 65 (L): 4.404 -0.436 1.482 0.307 0.161 0.415 RESID 66 (F): -1.923 0.192 0.260 -0.998 -1.049 -0.098 RESID 67 (E): 4.515 -0.050 0.627 -0.081 -0.509 0.604 RESID 68 (G): -1.595 ----- 0.750 0.459 ----- 0.579 RESID 69 (Q): 2.317 -0.154 0.451 0.027 -1.215 -0.080 RESID 70 (R): 0.211 -0.275 1.476 1.689 -0.180 0.059 RESID 71 (I): 3.506 0.066 0.604 1.677 2.499 0.457 RESID 72 (A): 8.313 -0.118 -0.156 0.605 -2.570 2.935 RESID 73 (D): 1.222 -0.439 -0.415 0.166 -0.757 0.145 RESID 74 (N): -5.069 0.046 1.406 -0.471 -1.236 -0.429 RESID 75 (H): -0.827 0.267 1.637 0.918 2.270 -0.373 RESID 76 (T): -6.335 0.015 ----- -0.142 -0.912 -1.037 RESID 77 (P): ----- 0.108 0.430 0.480 0.639 ----- RESID 78 (K): -0.602 -0.111 0.525 -0.080 1.240 0.469 RESID 79 (E): 1.144 -0.169 0.133 0.304 0.816 0.503 RESID 80 (L): -2.272 -0.081 -1.254 -0.834 0.146 -0.610 RESID 81 (G): 1.662 ----- 1.209 1.503 ----- 0.144 RESID 82 (M): -0.382 -0.591 -0.381 2.200 -1.349 -0.601 RESID 83 (E): 2.819 -0.261 -1.093 -0.450 1.759 1.507 RESID 84 (E): -2.257 0.123 0.975 1.578 1.425 -0.322 RESID 85 (E): -2.829 -0.309 -0.724 1.224 -2.753 0.272 RESID 86 (D): 0.818 0.288 0.211 0.021 -0.635 0.396 RESID 87 (V): -3.238 -0.273 1.374 1.185 0.090 -0.121 RESID 88 (I): 1.731 0.195 1.098 -0.478 -0.226 0.084 RESID 89 (E): 2.429 0.073 0.341 0.531 1.012 -0.057 RESID 90 (V): -6.351 -0.612 0.361 -1.149 -0.463 -0.514 RESID 91 (Y): -0.705 -0.124 0.002 -1.007 0.423 -0.716 RESID 92 (Q): 0.591 -0.188 1.493 0.880 -0.541 -0.043 RESID 93 (E): 2.189 -0.137 -0.515 0.701 0.235 -0.554 RESID 94 (Q): 2.775 0.246 -0.173 -1.234 0.260 0.812 RESID 95 (T): 4.725 -0.376 2.057 0.199 -0.367 -0.189 RESID 96 (G): 2.683 ----- -0.891 0.670 ----- -0.641 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 92 Average Difference: -0.473 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 102 Average Difference: 0.092 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 92 Average Difference: -0.462 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 95 Average Difference: -0.399 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 88 Average Difference: 0.128 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 92 Average Difference: -0.136 +/- 0.558 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 117.832 -1.465 RESID 2 (S): HA 4.458 4.458 4.576 -0.118 RESID 2 (S): C 174.579 174.579 174.363 0.216 RESID 2 (S): CA 58.539 58.539 59.112 -0.573 RESID 2 (S): CB 63.940 63.940 63.638 0.302 RESID 2 (S): H 8.127 8.127 8.145 -0.018 RESID 3 (D): N 122.355 122.355 121.406 0.949 RESID 3 (D): HA 4.566 4.566 4.764 -0.198 RESID 3 (D): C 176.445 176.445 175.270 1.175 RESID 3 (D): CA 54.819 54.819 53.725 1.094 RESID 3 (D): CB 40.939 40.939 41.434 -0.495 RESID 3 (D): H 8.360 8.360 8.079 0.281 RESID 4 (Q): N 119.955 119.955 122.251 -2.296 RESID 4 (Q): HA 4.262 4.262 4.470 -0.208 RESID 4 (Q): C 176.138 176.138 175.316 0.822 RESID 4 (Q): CA 55.933 55.933 55.010 0.923 RESID 4 (Q): CB 29.411 29.411 29.764 -0.353 RESID 4 (Q): H 8.250 8.250 8.454 -0.203 RESID 5 (E): N 121.392 121.392 119.655 1.737 RESID 5 (E): HA 4.203 4.203 4.346 -0.143 RESID 5 (E): C 176.137 176.137 175.552 0.585 RESID 5 (E): CA 56.480 56.480 55.963 0.517 RESID 5 (E): CB 30.261 30.261 30.033 0.228 RESID 5 (E): H 8.292 8.292 8.458 -0.166 RESID 6 (A): N 125.339 125.339 123.732 1.607 RESID 6 (A): HA 4.261 4.261 4.537 -0.276 RESID 6 (A): C 177.348 177.348 175.739 1.609 RESID 6 (A): CA 52.319 52.319 51.387 0.932 RESID 6 (A): CB 19.120 19.120 20.694 -1.574 RESID 6 (A): H 8.253 8.253 8.001 0.252 RESID 7 (K): N 122.299 122.299 120.535 1.764 RESID 7 (K): HA 4.573 4.573 4.735 -0.162 RESID 7 (K): CA 54.062 54.062 53.830 0.232 RESID 7 (K): CB 32.588 32.588 33.597 -1.009 RESID 7 (K): H 8.302 8.302 8.292 0.010 RESID 8 (P): HA 4.425 4.425 4.295 0.130 RESID 8 (P): C 177.020 177.020 177.318 -0.298 RESID 8 (P): CA 63.029 63.029 64.665 -1.636 RESID 8 (P): CB 32.158 32.158 31.965 0.193 RESID 9 (S): N 116.888 116.888 109.979 6.909 RESID 9 (S): HA 4.479 4.479 4.389 0.090 RESID 9 (S): C 174.261 174.261 174.604 -0.343 RESID 9 (S): CA 58.299 58.299 59.320 -1.021 RESID 9 (S): CB 63.848 63.848 63.495 0.353 RESID 9 (S): H 8.596 8.596 8.010 0.586 RESID 10 (T): N 115.838 115.838 119.929 -4.091 RESID 10 (T): HA 4.334 4.334 4.215 0.119 RESID 10 (T): C 176.158 176.158 173.288 2.870 RESID 10 (T): CA 61.966 61.966 62.989 -1.022 RESID 10 (T): CB 69.581 69.581 69.268 0.313 RESID 10 (T): H 8.247 8.247 7.699 0.548 RESID 11 (E): N 122.975 122.975 127.731 -4.756 RESID 11 (E): HA 4.237 4.237 4.283 -0.046 RESID 11 (E): C 175.920 175.920 175.448 0.472 RESID 11 (E): CA 56.779 56.779 56.711 0.068 RESID 11 (E): CB 29.869 29.869 29.966 -0.097 RESID 11 (E): H 8.355 8.355 8.634 -0.279 RESID 12 (D): N 122.117 122.117 125.229 -3.112 RESID 12 (D): HA 4.562 4.562 4.833 -0.271 RESID 12 (D): C 176.402 176.402 175.155 1.247 RESID 12 (D): CA 54.224 54.224 53.197 1.027 RESID 12 (D): CB 41.161 41.161 42.601 -1.440 RESID 12 (D): H 8.411 8.411 8.310 0.101 RESID 13 (L): N 123.695 123.695 120.158 3.537 RESID 13 (L): HA 4.306 4.306 4.540 -0.234 RESID 13 (L): C 178.231 178.231 177.866 0.365 RESID 13 (L): CA 55.384 55.384 54.795 0.589 RESID 13 (L): CB 42.132 42.132 43.045 -0.913 RESID 13 (L): H 8.391 8.391 8.131 0.260 RESID 14 (G): N 108.928 108.928 108.616 0.312 RESID 14 (G): C 174.014 174.014 174.435 -0.421 RESID 14 (G): CA 45.600 45.600 45.050 0.550 RESID 14 (G): H 8.456 8.456 8.552 -0.096 RESID 15 (D): N 120.427 120.427 119.667 0.760 RESID 15 (D): HA 4.544 4.544 4.389 0.155 RESID 15 (D): C 176.810 176.810 176.477 0.333 RESID 15 (D): CA 54.389 54.389 55.576 -1.187 RESID 15 (D): CB 41.153 41.153 41.210 -0.057 RESID 15 (D): H 8.207 8.207 8.508 -0.301 RESID 16 (K): N 121.257 121.257 120.210 1.047 RESID 16 (K): HA 4.269 4.269 4.221 0.048 RESID 16 (K): C 176.470 176.470 176.163 0.307 RESID 16 (K): CA 56.579 56.579 56.482 0.097 RESID 16 (K): CB 29.470 29.470 32.166 -2.696 RESID 16 (K): H 8.302 8.302 7.921 0.381 RESID 17 (K): N 122.205 122.205 124.006 -1.801 RESID 17 (K): HA 4.267 4.267 4.591 -0.324 RESID 17 (K): C 176.837 176.837 176.177 0.660 RESID 17 (K): CA 56.177 56.177 54.719 1.458 RESID 17 (K): CB 32.684 32.684 35.444 -2.760 RESID 17 (K): H 8.383 8.383 8.520 -0.137 RESID 18 (E): N 121.859 121.859 122.741 -0.882 RESID 18 (E): HA 4.252 4.252 4.424 -0.172 RESID 18 (E): C 176.964 176.964 176.732 0.232 RESID 18 (E): CA 57.094 57.094 57.257 -0.163 RESID 18 (E): CB 30.261 30.261 30.132 0.129 RESID 18 (E): H 8.497 8.497 8.818 -0.321 RESID 19 (G): N 109.716 109.716 110.741 -1.025 RESID 19 (G): C 173.520 173.520 174.170 -0.650 RESID 19 (G): CA 45.386 45.386 44.892 0.494 RESID 19 (G): H 8.447 8.447 8.884 -0.437 RESID 20 (E): N 119.640 119.640 121.314 -1.674 RESID 20 (E): HA 4.255 4.255 4.581 -0.326 RESID 20 (E): C 175.453 175.453 174.954 0.499 RESID 20 (E): CA 56.726 56.726 55.085 1.641 RESID 20 (E): CB 30.806 30.806 30.786 0.020 RESID 20 (E): H 8.227 8.227 8.477 -0.250 RESID 21 (Y): N 119.301 119.301 116.889 2.412 RESID 21 (Y): HA 5.083 5.083 4.783 0.300 RESID 21 (Y): C 175.805 175.805 174.300 1.505 RESID 21 (Y): CA 57.427 57.427 55.704 1.723 RESID 21 (Y): CB 41.620 41.620 40.182 1.438 RESID 21 (Y): H 8.367 8.367 7.130 1.237 RESID 22 (I): N 116.642 116.642 116.229 0.413 RESID 22 (I): HA 4.787 4.787 4.881 -0.094 RESID 22 (I): C 173.467 173.467 174.411 -0.944 RESID 22 (I): CA 59.685 59.685 59.431 0.254 RESID 22 (I): CB 42.383 42.383 41.289 1.094 RESID 22 (I): H 9.151 9.151 9.108 0.043 RESID 23 (K): N 124.306 124.306 119.703 4.603 RESID 23 (K): HA 5.289 5.289 5.148 0.141 RESID 23 (K): C 175.553 175.553 175.766 -0.213 RESID 23 (K): CA 55.629 55.629 55.433 0.196 RESID 23 (K): CB 33.744 33.744 34.517 -0.773 RESID 23 (K): H 8.623 8.623 8.313 0.310 RESID 24 (L): N 124.177 124.177 122.125 2.052 RESID 24 (L): HA 4.974 4.974 5.131 -0.157 RESID 24 (L): C 175.910 175.910 174.425 1.485 RESID 24 (L): CA 52.835 52.835 54.038 -1.202 RESID 24 (L): CB 46.661 46.661 47.251 -0.590 RESID 24 (L): H 8.940 8.940 8.856 0.084 RESID 25 (K): N 120.635 120.635 120.407 0.228 RESID 25 (K): HA 4.714 4.714 4.749 -0.035 RESID 25 (K): C 174.125 174.125 173.976 0.149 RESID 25 (K): CA 55.122 55.122 53.698 1.424 RESID 25 (K): CB 34.919 34.919 36.513 -1.594 RESID 25 (K): H 8.621 8.621 8.763 -0.142 RESID 26 (V): N 124.130 124.130 124.161 -0.031 RESID 26 (V): HA 5.043 5.043 4.623 0.420 RESID 26 (V): C 176.195 176.195 174.143 2.052 RESID 26 (V): CA 61.193 61.193 60.255 0.938 RESID 26 (V): CB 32.270 32.270 35.249 -2.979 RESID 26 (V): H 9.113 9.113 8.660 0.453 RESID 27 (I): N 128.245 128.245 126.760 1.485 RESID 27 (I): HA 5.012 5.012 4.534 0.478 RESID 27 (I): C 175.976 175.976 175.224 0.752 RESID 27 (I): CA 59.910 59.910 58.552 1.358 RESID 27 (I): CB 39.851 39.851 37.754 2.097 RESID 27 (I): H 9.063 9.063 8.456 0.607 RESID 28 (G): N 113.332 113.332 112.320 1.012 RESID 28 (G): C 175.505 175.505 175.431 0.074 RESID 28 (G): CA 43.958 43.958 43.800 0.158 RESID 28 (G): H 8.485 8.485 7.999 0.486 RESID 29 (Q): N 120.493 120.493 118.410 2.083 RESID 29 (Q): HA 4.113 4.113 4.036 0.077 RESID 29 (Q): C 176.003 176.003 176.726 -0.723 RESID 29 (Q): CA 57.808 57.808 57.776 0.032 RESID 29 (Q): CB 28.735 28.735 28.569 0.166 RESID 29 (Q): H 8.768 8.768 8.820 -0.052 RESID 30 (D): N 118.342 118.342 117.265 1.077 RESID 30 (D): HA 4.537 4.537 4.710 -0.173 RESID 30 (D): C 176.461 176.461 175.332 1.129 RESID 30 (D): CA 53.271 53.271 53.386 -0.115 RESID 30 (D): CB 39.867 39.867 40.791 -0.923 RESID 30 (D): H 8.335 8.335 8.145 0.190 RESID 31 (S): N 111.069 111.069 112.465 -1.396 RESID 31 (S): HA 4.044 4.044 4.071 -0.027 RESID 31 (S): C 173.554 173.554 173.233 0.321 RESID 31 (S): CA 60.529 60.529 58.852 1.677 RESID 31 (S): CB 62.268 62.268 62.340 -0.072 RESID 31 (S): H 7.997 7.997 7.905 0.092 RESID 32 (S): N 117.489 117.489 116.287 1.202 RESID 32 (S): HA 4.380 4.380 4.376 0.004 RESID 32 (S): C 173.550 173.550 174.387 -0.837 RESID 32 (S): CA 58.590 58.590 58.977 -0.387 RESID 32 (S): CB 64.008 64.008 63.644 0.364 RESID 32 (S): H 8.081 8.081 7.983 0.098 RESID 33 (E): N 121.738 121.738 129.247 -7.509 RESID 33 (E): HA 5.131 5.131 5.173 -0.042 RESID 33 (E): C 175.317 175.317 175.848 -0.531 RESID 33 (E): CA 55.212 55.212 55.513 -0.301 RESID 33 (E): CB 32.596 32.596 30.677 1.919 RESID 33 (E): H 8.616 8.616 8.577 0.039 RESID 34 (I): N 124.389 124.389 125.352 -0.963 RESID 34 (I): HA 4.359 4.359 4.497 -0.138 RESID 34 (I): C 174.612 174.612 174.757 -0.145 RESID 34 (I): CA 60.266 60.266 59.466 0.800 RESID 34 (I): CB 40.906 40.906 39.477 1.429 RESID 34 (I): H 8.670 8.670 8.391 0.279 RESID 35 (H): N 125.683 125.683 125.979 -0.296 RESID 35 (H): HA 5.597 5.597 4.782 0.815 RESID 35 (H): C 174.902 174.902 174.563 0.339 RESID 35 (H): CA 54.765 54.765 53.870 0.895 RESID 35 (H): CB 32.411 32.411 31.415 0.996 RESID 35 (H): H 8.699 8.699 8.712 -0.013 RESID 36 (F): N 119.920 119.920 121.690 -1.770 RESID 36 (F): HA 4.949 4.949 4.965 -0.016 RESID 36 (F): C 174.000 174.000 173.758 0.242 RESID 36 (F): CA 57.003 57.003 55.643 1.360 RESID 36 (F): CB 44.431 44.431 40.945 3.486 RESID 36 (F): H 9.103 9.103 8.002 1.101 RESID 37 (K): N 123.747 123.747 121.796 1.951 RESID 37 (K): HA 4.294 4.294 5.052 -0.758 RESID 37 (K): C 176.145 176.145 175.535 0.610 RESID 37 (K): CA 55.448 55.448 55.100 0.348 RESID 37 (K): CB 33.467 33.467 32.888 0.579 RESID 37 (K): H 8.787 8.787 8.417 0.370 RESID 38 (V): N 119.736 119.736 117.983 1.753 RESID 38 (V): HA 4.957 4.957 4.537 0.420 RESID 38 (V): C 174.245 174.245 173.786 0.459 RESID 38 (V): CA 58.935 58.935 59.316 -0.381 RESID 38 (V): CB 35.429 35.429 35.695 -0.266 RESID 38 (V): H 9.138 9.138 8.949 0.189 RESID 39 (K): N 122.359 122.359 121.484 0.875 RESID 39 (K): HA 3.837 3.837 4.467 -0.630 RESID 39 (K): C 179.383 179.383 177.614 1.769 RESID 39 (K): CA 56.814 56.814 56.215 0.599 RESID 39 (K): CB 30.576 30.576 34.001 -3.425 RESID 39 (K): H 8.611 8.611 8.429 0.182 RESID 40 (M): N 119.929 119.929 120.381 -0.452 RESID 40 (M): HA 4.103 4.103 4.362 -0.259 RESID 40 (M): C 176.546 176.546 177.420 -0.874 RESID 40 (M): CA 57.320 57.320 58.706 -1.386 RESID 40 (M): CB 30.903 30.903 32.817 -1.914 RESID 40 (M): H 8.562 8.562 9.161 -0.599 RESID 41 (T): N 100.263 100.263 111.708 -11.445 RESID 41 (T): HA 4.349 4.349 4.297 0.052 RESID 41 (T): C 174.506 174.506 174.253 0.253 RESID 41 (T): CA 60.147 60.147 60.389 -0.242 RESID 41 (T): CB 68.836 68.836 68.411 0.425 RESID 41 (T): H 6.974 6.974 8.047 -1.073 RESID 42 (T): N 120.616 120.616 115.260 5.356 RESID 42 (T): HA 4.187 4.187 4.342 -0.155 RESID 42 (T): C 174.052 174.052 173.279 0.773 RESID 42 (T): CA 63.153 63.153 59.791 3.362 RESID 42 (T): CB 69.645 69.645 70.294 -0.649 RESID 42 (T): H 7.192 7.192 7.268 -0.076 RESID 43 (H): N 126.236 126.236 120.256 5.980 RESID 43 (H): HA 4.411 4.411 4.483 -0.072 RESID 43 (H): C 178.431 178.431 176.570 1.861 RESID 43 (H): CA 57.366 57.366 56.079 1.287 RESID 43 (H): CB 30.155 30.155 30.978 -0.823 RESID 43 (H): H 8.807 8.807 8.536 0.271 RESID 44 (L): N 124.757 124.757 124.566 0.191 RESID 44 (L): HA 3.983 3.983 4.153 -0.170 RESID 44 (L): C 177.051 177.051 177.962 -0.911 RESID 44 (L): CA 58.790 58.790 55.684 3.107 RESID 44 (L): CB 41.240 41.240 41.118 0.122 RESID 44 (L): H 9.349 9.349 8.943 0.406 RESID 45 (K): N 121.424 121.424 119.144 2.280 RESID 45 (K): HA 3.584 3.584 3.869 -0.285 RESID 45 (K): C 176.867 176.867 178.132 -1.265 RESID 45 (K): CA 60.662 60.662 59.212 1.450 RESID 45 (K): CB 33.389 33.389 31.183 2.206 RESID 45 (K): H 8.543 8.543 7.758 0.785 RESID 46 (K): N 114.033 114.033 118.211 -4.178 RESID 46 (K): HA 4.087 4.087 4.210 -0.123 RESID 46 (K): C 178.977 178.977 178.572 0.405 RESID 46 (K): CA 58.615 58.615 58.481 0.134 RESID 46 (K): CB 31.643 31.643 31.492 0.150 RESID 46 (K): H 7.517 7.517 7.531 -0.014 RESID 47 (L): N 121.871 121.871 121.238 0.633 RESID 47 (L): HA 3.660 3.660 3.791 -0.131 RESID 47 (L): C 177.575 177.575 177.978 -0.403 RESID 47 (L): CA 58.514 58.514 57.604 0.910 RESID 47 (L): CB 41.890 41.890 41.628 0.262 RESID 47 (L): H 6.739 6.739 7.228 -0.489 RESID 48 (K): N 118.246 118.246 119.163 -0.917 RESID 48 (K): HA 3.081 3.081 4.112 -1.031 RESID 48 (K): C 178.700 178.700 179.055 -0.355 RESID 48 (K): CA 59.712 59.712 60.398 -0.686 RESID 48 (K): CB 32.411 32.411 32.007 0.404 RESID 48 (K): H 7.556 7.556 8.349 -0.793 RESID 49 (E): N 118.092 118.092 117.593 0.499 RESID 49 (E): HA 3.973 3.973 3.873 0.100 RESID 49 (E): C 179.453 179.453 178.499 0.954 RESID 49 (E): CA 59.627 59.627 59.234 0.393 RESID 49 (E): CB 30.120 30.120 28.776 1.344 RESID 49 (E): H 8.500 8.500 8.175 0.325 RESID 50 (S): N 115.646 115.646 116.728 -1.082 RESID 50 (S): HA 4.260 4.260 4.170 0.090 RESID 50 (S): C 177.171 177.171 176.677 0.494 RESID 50 (S): CA 61.947 61.947 61.072 0.875 RESID 50 (S): CB 63.258 63.258 62.998 0.260 RESID 50 (S): H 7.966 7.966 7.642 0.324 RESID 51 (Y): N 122.610 122.610 120.369 2.241 RESID 51 (Y): HA 4.026 4.026 4.519 -0.493 RESID 51 (Y): C 177.374 177.374 177.502 -0.128 RESID 51 (Y): CA 63.608 63.608 60.372 3.236 RESID 51 (Y): CB 38.618 38.618 37.604 1.014 RESID 51 (Y): H 8.833 8.833 8.132 0.701 RESID 52 (C): N 117.395 117.395 119.647 -2.252 RESID 52 (C): HA 3.915 3.915 3.694 0.221 RESID 52 (C): C 177.182 177.182 176.551 0.631 RESID 52 (C): CA 65.108 65.108 64.471 0.637 RESID 52 (C): CB 26.151 26.151 27.221 -1.069 RESID 52 (C): H 8.676 8.676 7.424 1.252 RESID 53 (Q): N 119.196 119.196 118.777 0.419 RESID 53 (Q): HA 4.109 4.109 3.995 0.114 RESID 53 (Q): C 179.105 179.105 178.190 0.915 RESID 53 (Q): CA 58.973 58.973 58.280 0.693 RESID 53 (Q): CB 28.211 28.211 27.986 0.225 RESID 53 (Q): H 8.322 8.322 8.152 0.170 RESID 54 (R): N 120.139 120.139 119.384 0.755 RESID 54 (R): HA 4.018 4.018 4.084 -0.066 RESID 54 (R): C 178.300 178.300 178.503 -0.203 RESID 54 (R): CA 58.552 58.552 58.248 0.304 RESID 54 (R): CB 29.669 29.669 29.863 -0.194 RESID 54 (R): H 8.011 8.011 7.752 0.259 RESID 55 (Q): N 114.160 114.160 115.450 -1.290 RESID 55 (Q): HA 4.251 4.251 4.342 -0.091 RESID 55 (Q): C 176.410 176.410 176.981 -0.571 RESID 55 (Q): CA 55.119 55.119 57.250 -2.131 RESID 55 (Q): CB 29.424 29.424 29.746 -0.322 RESID 55 (Q): H 7.806 7.806 7.814 -0.008 RESID 56 (G): N 109.749 109.749 107.261 2.488 RESID 56 (G): C 174.908 174.908 174.045 0.863 RESID 56 (G): CA 46.658 46.658 45.254 1.404 RESID 56 (G): H 7.932 7.932 7.767 0.165 RESID 57 (V): N 111.990 111.990 116.355 -4.365 RESID 57 (V): HA 4.941 4.941 4.675 0.266 RESID 57 (V): CA 57.534 57.534 57.803 -0.269 RESID 57 (V): CB 32.697 32.697 33.337 -0.640 RESID 57 (V): H 7.651 7.651 7.595 0.056 RESID 58 (P): HA 4.528 4.528 4.605 -0.077 RESID 58 (P): C 179.169 179.169 177.487 1.682 RESID 58 (P): CA 62.211 62.211 62.000 0.211 RESID 58 (P): CB 32.543 32.543 32.692 -0.149 RESID 59 (M): N 124.522 124.522 118.727 5.795 RESID 59 (M): HA 4.703 4.703 4.170 0.533 RESID 59 (M): C 177.459 177.459 175.875 1.584 RESID 59 (M): CA 58.247 58.247 57.901 0.346 RESID 59 (M): CB 32.795 32.795 32.400 0.395 RESID 59 (M): H 9.002 9.002 8.538 0.464 RESID 60 (N): N 113.185 113.185 112.514 0.671 RESID 60 (N): HA 4.673 4.673 4.610 0.063 RESID 60 (N): C 175.674 175.674 175.934 -0.260 RESID 60 (N): CA 53.935 53.935 54.073 -0.138 RESID 60 (N): CB 37.217 37.217 38.338 -1.121 RESID 60 (N): H 8.424 8.424 8.085 0.339 RESID 61 (S): N 113.092 113.092 114.878 -1.786 RESID 61 (S): HA 4.500 4.500 4.524 -0.024 RESID 61 (S): C 173.455 173.455 173.508 -0.053 RESID 61 (S): CA 59.609 59.609 60.544 -0.935 RESID 61 (S): CB 64.812 64.812 64.585 0.227 RESID 61 (S): H 7.931 7.931 7.825 0.106 RESID 62 (L): N 120.961 120.961 117.672 3.289 RESID 62 (L): HA 5.109 5.109 4.905 0.204 RESID 62 (L): C 175.588 175.588 175.630 -0.042 RESID 62 (L): CA 53.575 53.575 52.959 0.616 RESID 62 (L): CB 46.262 46.262 44.185 2.077 RESID 62 (L): H 7.265 7.265 7.173 0.092 RESID 63 (R): N 120.142 120.142 119.909 0.233 RESID 63 (R): HA 4.668 4.668 4.417 0.251 RESID 63 (R): C 172.784 172.784 175.014 -2.230 RESID 63 (R): CA 54.488 54.488 54.708 -0.220 RESID 63 (R): CB 33.111 33.111 32.031 1.080 RESID 63 (R): H 8.993 8.993 8.844 0.149 RESID 64 (F): N 122.537 122.537 123.388 -0.851 RESID 64 (F): HA 4.959 4.959 5.521 -0.562 RESID 64 (F): C 174.150 174.150 174.440 -0.290 RESID 64 (F): CA 56.347 56.347 54.686 1.661 RESID 64 (F): CB 40.762 40.762 39.269 1.493 RESID 64 (F): H 8.923 8.923 8.146 0.777 RESID 65 (L): N 124.212 124.212 119.774 4.438 RESID 65 (L): HA 5.290 5.290 5.715 -0.425 RESID 65 (L): C 175.903 175.903 174.358 1.545 RESID 65 (L): CA 53.729 53.729 53.629 0.100 RESID 65 (L): CB 46.385 46.385 46.174 0.211 RESID 65 (L): H 9.738 9.738 9.322 0.416 RESID 66 (F): N 119.384 119.384 121.089 -1.705 RESID 66 (F): HA 5.202 5.202 4.982 0.220 RESID 66 (F): C 175.017 175.017 174.713 0.304 RESID 66 (F): CA 56.291 56.291 57.428 -1.137 RESID 66 (F): CB 41.700 41.700 42.629 -0.929 RESID 66 (F): H 8.968 8.968 9.078 -0.110 RESID 67 (E): N 129.196 129.196 125.712 3.484 RESID 67 (E): HA 3.540 3.540 3.600 -0.060 RESID 67 (E): C 176.778 176.778 175.954 0.824 RESID 67 (E): CA 56.769 56.769 56.752 0.017 RESID 67 (E): CB 26.897 26.897 27.231 -0.334 RESID 67 (E): H 9.381 9.381 8.699 0.682 RESID 68 (G): N 103.263 103.263 104.717 -1.454 RESID 68 (G): C 173.651 173.651 173.583 0.068 RESID 68 (G): CA 45.476 45.476 44.825 0.651 RESID 68 (G): H 8.858 8.858 8.502 0.356 RESID 69 (Q): N 120.732 120.732 118.744 1.988 RESID 69 (Q): HA 4.589 4.589 4.704 -0.115 RESID 69 (Q): C 175.204 175.204 174.569 0.635 RESID 69 (Q): CA 53.776 53.776 54.026 -0.251 RESID 69 (Q): CB 30.660 30.660 31.944 -1.284 RESID 69 (Q): H 7.996 7.996 8.070 -0.074 RESID 70 (R): N 125.102 125.102 123.497 1.605 RESID 70 (R): HA 4.395 4.395 4.669 -0.274 RESID 70 (R): C 177.004 177.004 175.980 1.024 RESID 70 (R): CA 57.305 57.305 56.370 0.936 RESID 70 (R): CB 30.511 30.511 31.114 -0.603 RESID 70 (R): H 8.823 8.823 8.779 0.044 RESID 71 (I): N 126.949 126.949 122.544 4.405 RESID 71 (I): HA 4.477 4.477 4.551 -0.074 RESID 71 (I): C 176.145 176.145 175.488 0.657 RESID 71 (I): CA 61.337 61.337 58.811 2.526 RESID 71 (I): CB 39.067 39.067 36.547 2.520 RESID 71 (I): H 9.020 9.020 8.696 0.324 RESID 72 (A): N 139.307 139.307 131.044 8.263 RESID 72 (A): HA 4.334 4.334 4.413 -0.079 RESID 72 (A): C 177.973 177.973 178.098 -0.125 RESID 72 (A): CA 50.785 50.785 50.127 0.658 RESID 72 (A): CB 18.407 18.407 20.693 -2.286 RESID 72 (A): H 10.910 10.910 8.111 2.799 RESID 73 (D): N 120.493 120.493 119.603 0.890 RESID 73 (D): HA 3.823 3.823 4.222 -0.399 RESID 73 (D): C 176.104 176.104 176.570 -0.466 RESID 73 (D): CA 57.113 57.113 56.968 0.145 RESID 73 (D): CB 40.032 40.032 40.711 -0.679 RESID 73 (D): H 8.770 8.770 8.626 0.144 RESID 74 (N): N 109.526 109.526 114.303 -4.777 RESID 74 (N): HA 4.245 4.245 4.164 0.081 RESID 74 (N): C 176.050 176.050 174.796 1.254 RESID 74 (N): CA 52.073 52.073 52.606 -0.533 RESID 74 (N): CB 37.343 37.343 38.729 -1.386 RESID 74 (N): H 7.738 7.738 8.110 -0.372 RESID 75 (H): N 119.821 119.821 120.476 -0.655 RESID 75 (H): HA 4.908 4.908 4.635 0.273 RESID 75 (H): C 175.680 175.680 174.146 1.534 RESID 75 (H): CA 56.606 56.606 55.847 0.759 RESID 75 (H): CB 33.549 33.549 31.320 2.229 RESID 75 (H): H 7.149 7.149 7.681 -0.532 RESID 76 (T): N 108.304 108.304 113.653 -5.349 RESID 76 (T): HA 5.197 5.197 5.160 0.037 RESID 76 (T): CA 57.594 57.594 57.686 -0.092 RESID 76 (T): CB 70.033 70.033 71.226 -1.193 RESID 76 (T): H 7.303 7.303 8.321 -1.018 RESID 77 (P): HA 4.241 4.241 4.162 0.079 RESID 77 (P): C 178.445 178.445 177.932 0.513 RESID 77 (P): CA 65.724 65.724 65.245 0.479 RESID 77 (P): CB 32.479 32.479 31.904 0.575 RESID 78 (K): N 115.329 115.329 115.779 -0.450 RESID 78 (K): HA 3.956 3.956 4.108 -0.152 RESID 78 (K): C 179.328 179.328 178.889 0.439 RESID 78 (K): CA 59.012 59.012 58.991 0.021 RESID 78 (K): CB 32.845 32.845 31.616 1.229 RESID 78 (K): H 8.073 8.073 7.582 0.491 RESID 79 (E): N 120.840 120.840 119.542 1.298 RESID 79 (E): HA 3.957 3.957 4.153 -0.196 RESID 79 (E): C 178.566 178.566 178.380 0.186 RESID 79 (E): CA 58.790 58.790 58.285 0.505 RESID 79 (E): CB 30.290 30.290 29.394 0.896 RESID 79 (E): H 7.978 7.978 7.521 0.457 RESID 80 (L): N 115.072 115.072 117.835 -2.763 RESID 80 (L): HA 4.222 4.222 4.357 -0.135 RESID 80 (L): C 176.602 176.602 177.421 -0.819 RESID 80 (L): CA 54.613 54.613 55.063 -0.450 RESID 80 (L): CB 42.453 42.453 42.021 0.432 RESID 80 (L): H 7.486 7.486 7.980 -0.494 RESID 81 (G): N 108.019 108.019 106.941 1.078 RESID 81 (G): C 175.390 175.390 174.114 1.276 RESID 81 (G): CA 46.622 46.622 45.210 1.412 RESID 81 (G): H 7.644 7.644 7.337 0.307 RESID 82 (M): N 117.606 117.606 118.257 -0.651 RESID 82 (M): HA 4.185 4.185 4.992 -0.807 RESID 82 (M): C 174.482 174.482 175.211 -0.729 RESID 82 (M): CA 57.019 57.019 54.789 2.229 RESID 82 (M): CB 34.089 34.089 35.862 -1.773 RESID 82 (M): H 7.628 7.628 8.138 -0.510 RESID 83 (E): N 120.980 120.980 118.208 2.772 RESID 83 (E): HA 4.457 4.457 4.773 -0.316 RESID 83 (E): C 174.297 174.297 175.471 -1.174 RESID 83 (E): CA 53.875 53.875 54.175 -0.300 RESID 83 (E): CB 33.937 33.937 31.998 1.939 RESID 83 (E): H 9.314 9.314 8.498 0.816 RESID 84 (E): N 119.063 119.063 119.730 -0.667 RESID 84 (E): HA 4.199 4.199 4.169 0.030 RESID 84 (E): C 177.527 177.527 176.516 1.011 RESID 84 (E): CA 58.549 58.549 57.375 1.174 RESID 84 (E): CB 29.993 29.993 29.875 0.118 RESID 84 (E): H 8.341 8.341 8.606 -0.265 RESID 85 (E): N 118.840 118.840 117.343 1.497 RESID 85 (E): HA 3.645 3.645 3.867 -0.222 RESID 85 (E): C 175.047 175.047 175.550 -0.503 RESID 85 (E): CA 58.846 58.846 58.124 0.722 RESID 85 (E): CB 26.691 26.691 28.305 -1.613 RESID 85 (E): H 9.357 9.357 8.980 0.377 RESID 86 (D): N 120.217 120.217 120.772 -0.555 RESID 86 (D): HA 4.880 4.880 4.516 0.364 RESID 86 (D): C 174.417 174.417 174.729 -0.312 RESID 86 (D): CA 55.822 55.822 55.760 0.062 RESID 86 (D): CB 41.926 41.926 42.364 -0.438 RESID 86 (D): H 8.155 8.155 7.645 0.510 RESID 87 (V): N 116.641 116.641 120.945 -4.304 RESID 87 (V): HA 4.924 4.924 5.085 -0.161 RESID 87 (V): C 176.064 176.064 174.433 1.631 RESID 87 (V): CA 61.311 61.311 59.944 1.367 RESID 87 (V): CB 35.067 35.067 34.653 0.414 RESID 87 (V): H 8.191 8.191 8.194 -0.003 RESID 88 (I): N 127.353 127.353 126.642 0.711 RESID 88 (I): HA 4.845 4.845 4.603 0.242 RESID 88 (I): C 174.967 174.967 173.923 1.044 RESID 88 (I): CA 59.381 59.381 59.841 -0.460 RESID 88 (I): CB 40.984 40.984 40.923 0.061 RESID 88 (I): H 9.165 9.165 8.823 0.342 RESID 89 (E): N 125.851 125.851 123.957 1.894 RESID 89 (E): HA 4.820 4.820 4.650 0.170 RESID 89 (E): C 175.262 175.262 174.930 0.332 RESID 89 (E): CA 55.158 55.158 55.596 -0.438 RESID 89 (E): CB 33.359 33.359 32.028 1.331 RESID 89 (E): H 8.858 8.858 8.763 0.095 RESID 90 (V): N 119.735 119.735 126.149 -6.414 RESID 90 (V): HA 4.817 4.817 5.381 -0.564 RESID 90 (V): C 174.870 174.870 174.637 0.233 RESID 90 (V): CA 59.412 59.412 60.748 -1.336 RESID 90 (V): CB 34.031 34.031 34.151 -0.121 RESID 90 (V): H 7.770 7.770 8.113 -0.343 RESID 91 (Y): N 124.243 124.243 125.828 -1.585 RESID 91 (Y): HA 4.621 4.621 4.805 -0.184 RESID 91 (Y): C 174.588 174.588 174.679 -0.091 RESID 91 (Y): CA 56.018 56.018 56.191 -0.173 RESID 91 (Y): CB 42.641 42.641 42.142 0.499 RESID 91 (Y): H 8.540 8.540 9.181 -0.641 RESID 92 (Q): N 120.784 120.784 119.328 1.456 RESID 92 (Q): HA 4.529 4.529 4.669 -0.140 RESID 92 (Q): C 176.679 176.679 175.841 0.838 RESID 92 (Q): CA 56.135 56.135 55.389 0.746 RESID 92 (Q): CB 29.342 29.342 30.709 -1.367 RESID 92 (Q): H 8.726 8.726 8.838 -0.112 RESID 93 (E): N 125.131 125.131 123.132 1.999 RESID 93 (E): HA 4.364 4.364 4.602 -0.238 RESID 93 (E): C 176.244 176.244 176.469 -0.225 RESID 93 (E): CA 56.111 56.111 55.727 0.384 RESID 93 (E): CB 30.517 30.517 30.560 -0.043 RESID 93 (E): H 8.419 8.419 9.082 -0.663 RESID 94 (Q): N 122.912 122.912 120.026 2.886 RESID 94 (Q): HA 4.439 4.439 4.228 0.211 RESID 94 (Q): C 176.135 176.135 176.449 -0.314 RESID 94 (Q): CA 55.585 55.585 56.724 -1.139 RESID 94 (Q): CB 29.513 29.513 29.284 0.229 RESID 94 (Q): H 8.780 8.780 8.126 0.654 RESID 95 (T): N 116.094 116.094 110.479 5.615 RESID 95 (T): HA 4.294 4.294 4.430 -0.136 RESID 95 (T): C 175.136 175.136 173.065 2.071 RESID 95 (T): CA 61.971 61.971 61.812 0.159 RESID 95 (T): CB 69.829 69.829 70.107 -0.278 RESID 95 (T): H 8.392 8.392 8.622 -0.230 RESID 96 (G): N 111.858 111.858 109.400 2.458 RESID 96 (G): C 173.704 173.704 173.434 0.270 RESID 96 (G): CA 45.424 45.424 45.160 0.264 RESID 96 (G): H 8.508 8.508 8.754 -0.246 N HA C CA CB H RESID 3 (D): 0.949 -0.198 1.175 1.094 -0.495 0.281 RESID 4 (Q): -2.296 -0.208 0.822 0.923 -0.353 -0.203 RESID 5 (E): 1.737 -0.143 0.585 0.517 0.228 -0.166 RESID 6 (A): 1.607 -0.276 1.609 0.932 -1.574 0.252 RESID 7 (K): 1.764 -0.162 ----- 0.232 -1.009 0.010 RESID 8 (P): ----- 0.130 -0.298 -1.636 0.193 ----- RESID 9 (S): 6.909 0.090 -0.343 -1.021 0.353 0.586 RESID 10 (T): -4.091 0.119 2.870 -1.022 0.313 0.548 RESID 11 (E): -4.756 -0.046 0.472 0.068 -0.097 -0.279 RESID 12 (D): -3.112 -0.271 1.247 1.027 -1.440 0.101 RESID 13 (L): 3.537 -0.234 0.365 0.589 -0.913 0.260 RESID 14 (G): 0.312 ----- -0.421 0.550 ----- -0.096 RESID 15 (D): 0.760 0.155 0.333 -1.187 -0.057 -0.301 RESID 16 (K): 1.047 0.048 0.307 0.097 -2.696 0.381 RESID 17 (K): -1.801 -0.324 0.660 1.458 -2.760 -0.137 RESID 18 (E): -0.882 -0.172 0.232 -0.163 0.129 -0.321 RESID 19 (G): -1.025 ----- -0.650 0.494 ----- -0.437 RESID 20 (E): -1.674 -0.326 0.499 1.641 0.020 -0.250 RESID 21 (Y): 2.412 0.300 1.505 1.723 1.438 1.237 RESID 22 (I): 0.413 -0.094 -0.944 0.254 1.094 0.043 RESID 23 (K): 4.603 0.141 -0.213 0.196 -0.773 0.310 RESID 24 (L): 2.052 -0.157 1.485 -1.202 -0.590 0.084 RESID 25 (K): 0.228 -0.035 0.149 1.424 -1.594 -0.142 RESID 26 (V): -0.031 0.420 2.052 0.938 -2.979 0.453 RESID 27 (I): 1.485 0.478 0.752 1.358 2.097 0.607 RESID 28 (G): 1.012 ----- 0.074 0.158 ----- 0.486 RESID 29 (Q): 2.083 0.077 -0.723 0.032 0.166 -0.052 RESID 30 (D): 1.077 -0.173 1.129 -0.115 -0.923 0.190 RESID 31 (S): -1.396 -0.027 0.321 1.677 -0.072 0.092 RESID 32 (S): 1.202 0.004 -0.837 -0.387 0.364 0.098 RESID 33 (E): -7.509 -0.042 -0.531 -0.301 1.919 0.039 RESID 34 (I): -0.963 -0.138 -0.145 0.800 1.429 0.279 RESID 35 (H): -0.296 0.815 0.339 0.895 0.996 -0.013 RESID 36 (F): -1.770 -0.016 0.242 1.360 3.486 1.101 RESID 37 (K): 1.951 -0.758 0.610 0.348 0.579 0.370 RESID 38 (V): 1.753 0.420 0.459 -0.381 -0.266 0.189 RESID 39 (K): 0.875 -0.630 1.769 0.599 -3.425 0.182 RESID 40 (M): -0.452 -0.259 -0.874 -1.386 -1.914 -0.599 RESID 41 (T): -11.445 0.052 0.253 -0.242 0.425 -1.073 RESID 42 (T): 5.356 -0.155 0.773 3.362 -0.649 -0.076 RESID 43 (H): 5.980 -0.072 1.861 1.287 -0.823 0.271 RESID 44 (L): 0.191 -0.170 -0.911 3.107 0.122 0.406 RESID 45 (K): 2.280 -0.285 -1.265 1.450 2.206 0.785 RESID 46 (K): -4.178 -0.123 0.405 0.134 0.150 -0.014 RESID 47 (L): 0.633 -0.131 -0.403 0.910 0.262 -0.489 RESID 48 (K): -0.917 -1.031 -0.355 -0.686 0.404 -0.793 RESID 49 (E): 0.499 0.100 0.954 0.393 1.344 0.325 RESID 50 (S): -1.082 0.090 0.494 0.875 0.260 0.324 RESID 51 (Y): 2.241 -0.493 -0.128 3.236 1.014 0.701 RESID 52 (C): -2.252 0.221 0.631 0.637 -1.069 1.252 RESID 53 (Q): 0.419 0.114 0.915 0.693 0.225 0.170 RESID 54 (R): 0.755 -0.066 -0.203 0.304 -0.194 0.259 RESID 55 (Q): -1.290 -0.091 -0.571 -2.131 -0.322 -0.008 RESID 56 (G): 2.488 ----- 0.863 1.404 ----- 0.165 RESID 57 (V): -4.365 0.266 ----- -0.269 -0.640 0.056 RESID 58 (P): ----- -0.077 1.682 0.211 -0.149 ----- RESID 59 (M): 5.795 0.533 1.584 0.346 0.395 0.464 RESID 60 (N): 0.671 0.063 -0.260 -0.138 -1.121 0.339 RESID 61 (S): -1.786 -0.024 -0.053 -0.935 0.227 0.106 RESID 62 (L): 3.289 0.204 -0.042 0.616 2.077 0.092 RESID 63 (R): 0.233 0.251 -2.230 -0.220 1.080 0.149 RESID 64 (F): -0.851 -0.562 -0.290 1.661 1.493 0.777 RESID 65 (L): 4.438 -0.425 1.545 0.100 0.211 0.416 RESID 66 (F): -1.705 0.220 0.304 -1.137 -0.929 -0.110 RESID 67 (E): 3.484 -0.060 0.824 0.017 -0.334 0.682 RESID 68 (G): -1.454 ----- 0.068 0.651 ----- 0.356 RESID 69 (Q): 1.988 -0.115 0.635 -0.251 -1.284 -0.074 RESID 70 (R): 1.605 -0.274 1.024 0.936 -0.603 0.044 RESID 71 (I): 4.405 -0.074 0.657 2.526 2.520 0.324 RESID 72 (A): 8.263 -0.079 -0.125 0.658 -2.286 2.799 RESID 73 (D): 0.890 -0.399 -0.466 0.145 -0.679 0.144 RESID 74 (N): -4.777 0.081 1.254 -0.533 -1.386 -0.372 RESID 75 (H): -0.655 0.273 1.534 0.759 2.229 -0.532 RESID 76 (T): -5.349 0.037 ----- -0.092 -1.193 -1.018 RESID 77 (P): ----- 0.079 0.513 0.479 0.575 ----- RESID 78 (K): -0.450 -0.152 0.439 0.021 1.229 0.491 RESID 79 (E): 1.298 -0.196 0.186 0.505 0.896 0.457 RESID 80 (L): -2.763 -0.135 -0.819 -0.450 0.432 -0.494 RESID 81 (G): 1.078 ----- 1.276 1.412 ----- 0.307 RESID 82 (M): -0.651 -0.807 -0.729 2.229 -1.773 -0.510 RESID 83 (E): 2.772 -0.316 -1.174 -0.300 1.939 0.816 RESID 84 (E): -0.667 0.030 1.011 1.174 0.118 -0.265 RESID 85 (E): 1.497 -0.222 -0.503 0.722 -1.613 0.377 RESID 86 (D): -0.555 0.364 -0.312 0.062 -0.438 0.510 RESID 87 (V): -4.304 -0.161 1.631 1.367 0.414 -0.003 RESID 88 (I): 0.711 0.242 1.044 -0.460 0.061 0.342 RESID 89 (E): 1.894 0.170 0.332 -0.438 1.331 0.095 RESID 90 (V): -6.414 -0.564 0.233 -1.336 -0.121 -0.343 RESID 91 (Y): -1.585 -0.184 -0.091 -0.173 0.499 -0.641 RESID 92 (Q): 1.456 -0.140 0.838 0.746 -1.367 -0.112 RESID 93 (E): 1.999 -0.238 -0.225 0.384 -0.043 -0.663 RESID 94 (Q): 2.886 0.211 -0.314 -1.139 0.229 0.654 RESID 95 (T): 5.615 -0.136 2.071 0.159 -0.278 -0.230 RESID 96 (G): 2.458 ----- 0.270 0.264 ----- -0.246 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 92 Average Difference: -0.286 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 102 Average Difference: 0.052 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 92 Average Difference: -0.358 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 95 Average Difference: -0.390 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 88 Average Difference: 0.043 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 92 Average Difference: -0.136 +/- 0.520 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 118.044 -1.677 RESID 2 (S): HA 4.458 4.458 4.631 -0.173 RESID 2 (S): C 174.579 174.579 173.945 0.634 RESID 2 (S): CA 58.539 58.539 58.434 0.105 RESID 2 (S): CB 63.940 63.940 63.816 0.124 RESID 2 (S): H 8.127 8.127 8.431 -0.304 RESID 3 (D): N 122.355 122.355 119.872 2.483 RESID 3 (D): HA 4.566 4.566 4.317 0.249 RESID 3 (D): C 176.445 176.445 176.518 -0.073 RESID 3 (D): CA 54.819 54.819 54.758 0.061 RESID 3 (D): CB 40.939 40.939 40.132 0.807 RESID 3 (D): H 8.360 8.360 8.643 -0.283 RESID 4 (Q): N 119.955 119.955 118.508 1.447 RESID 4 (Q): HA 4.262 4.262 4.045 0.217 RESID 4 (Q): C 176.138 176.138 175.870 0.268 RESID 4 (Q): CA 55.933 55.933 58.021 -2.088 RESID 4 (Q): CB 29.411 29.411 29.279 0.132 RESID 4 (Q): H 8.250 8.250 8.601 -0.351 RESID 5 (E): N 121.392 121.392 116.105 5.287 RESID 5 (E): HA 4.203 4.203 4.423 -0.220 RESID 5 (E): C 176.137 176.137 174.500 1.637 RESID 5 (E): CA 56.480 56.480 55.931 0.549 RESID 5 (E): CB 30.261 30.261 31.313 -1.052 RESID 5 (E): H 8.292 8.292 7.957 0.335 RESID 6 (A): N 125.339 125.339 124.228 1.111 RESID 6 (A): HA 4.261 4.261 4.632 -0.371 RESID 6 (A): C 177.348 177.348 176.425 0.923 RESID 6 (A): CA 52.319 52.319 51.700 0.619 RESID 6 (A): CB 19.120 19.120 20.363 -1.243 RESID 6 (A): H 8.253 8.253 8.251 0.002 RESID 7 (K): N 122.299 122.299 122.826 -0.527 RESID 7 (K): HA 4.573 4.573 4.745 -0.172 RESID 7 (K): CA 54.062 54.062 53.530 0.532 RESID 7 (K): CB 32.588 32.588 34.169 -1.581 RESID 7 (K): H 8.302 8.302 8.373 -0.071 RESID 8 (P): HA 4.425 4.425 4.420 0.005 RESID 8 (P): C 177.020 177.020 176.347 0.673 RESID 8 (P): CA 63.029 63.029 63.072 -0.043 RESID 8 (P): CB 32.158 32.158 31.538 0.621 RESID 9 (S): N 116.888 116.888 120.318 -3.430 RESID 9 (S): HA 4.479 4.479 4.565 -0.086 RESID 9 (S): C 174.261 174.261 174.348 -0.087 RESID 9 (S): CA 58.299 58.299 58.655 -0.356 RESID 9 (S): CB 63.848 63.848 63.978 -0.130 RESID 9 (S): H 8.596 8.596 8.421 0.175 RESID 10 (T): N 115.838 115.838 119.829 -3.991 RESID 10 (T): HA 4.334 4.334 4.441 -0.107 RESID 10 (T): C 176.158 176.158 173.656 2.502 RESID 10 (T): CA 61.966 61.966 61.738 0.228 RESID 10 (T): CB 69.581 69.581 69.910 -0.329 RESID 10 (T): H 8.247 8.247 8.291 -0.044 RESID 11 (E): N 122.975 122.975 126.572 -3.597 RESID 11 (E): HA 4.237 4.237 4.262 -0.025 RESID 11 (E): C 175.920 175.920 176.392 -0.472 RESID 11 (E): CA 56.779 56.779 56.343 0.436 RESID 11 (E): CB 29.869 29.869 30.551 -0.682 RESID 11 (E): H 8.355 8.355 8.655 -0.300 RESID 12 (D): N 122.117 122.117 125.831 -3.714 RESID 12 (D): HA 4.562 4.562 4.386 0.176 RESID 12 (D): C 176.402 176.402 178.427 -2.025 RESID 12 (D): CA 54.224 54.224 56.315 -2.091 RESID 12 (D): CB 41.161 41.161 41.174 -0.013 RESID 12 (D): H 8.411 8.411 8.732 -0.321 RESID 13 (L): N 123.695 123.695 119.127 4.568 RESID 13 (L): HA 4.306 4.306 4.078 0.228 RESID 13 (L): C 178.231 178.231 177.924 0.307 RESID 13 (L): CA 55.384 55.384 56.021 -0.637 RESID 13 (L): CB 42.132 42.132 42.192 -0.060 RESID 13 (L): H 8.391 8.391 7.807 0.584 RESID 14 (G): N 108.928 108.928 105.241 3.687 RESID 14 (G): C 174.014 174.014 173.747 0.267 RESID 14 (G): CA 45.600 45.600 44.513 1.087 RESID 14 (G): H 8.456 8.456 8.032 0.424 RESID 15 (D): N 120.427 120.427 120.973 -0.546 RESID 15 (D): HA 4.544 4.544 4.859 -0.315 RESID 15 (D): C 176.810 176.810 175.032 1.778 RESID 15 (D): CA 54.389 54.389 53.754 0.635 RESID 15 (D): CB 41.153 41.153 41.880 -0.728 RESID 15 (D): H 8.207 8.207 8.925 -0.718 RESID 16 (K): N 121.257 121.257 124.260 -3.003 RESID 16 (K): HA 4.269 4.269 4.572 -0.303 RESID 16 (K): C 176.470 176.470 176.503 -0.033 RESID 16 (K): CA 56.579 56.579 55.212 1.367 RESID 16 (K): CB 29.470 29.470 33.949 -4.479 RESID 16 (K): H 8.302 8.302 8.349 -0.047 RESID 17 (K): N 122.205 122.205 123.193 -0.988 RESID 17 (K): HA 4.267 4.267 4.262 0.005 RESID 17 (K): C 176.837 176.837 175.754 1.083 RESID 17 (K): CA 56.177 56.177 56.584 -0.407 RESID 17 (K): CB 32.684 32.684 33.144 -0.460 RESID 17 (K): H 8.383 8.383 8.387 -0.004 RESID 18 (E): N 121.859 121.859 119.876 1.983 RESID 18 (E): HA 4.252 4.252 4.488 -0.236 RESID 18 (E): C 176.964 176.964 175.326 1.638 RESID 18 (E): CA 57.094 57.094 55.646 1.448 RESID 18 (E): CB 30.261 30.261 31.048 -0.787 RESID 18 (E): H 8.497 8.497 8.509 -0.012 RESID 19 (G): N 109.716 109.716 108.314 1.402 RESID 19 (G): C 173.520 173.520 173.674 -0.154 RESID 19 (G): CA 45.386 45.386 44.925 0.461 RESID 19 (G): H 8.447 8.447 8.948 -0.501 RESID 20 (E): N 119.640 119.640 119.827 -0.187 RESID 20 (E): HA 4.255 4.255 3.790 0.465 RESID 20 (E): C 175.453 175.453 175.340 0.113 RESID 20 (E): CA 56.726 56.726 57.071 -0.345 RESID 20 (E): CB 30.806 30.806 28.096 2.710 RESID 20 (E): H 8.227 8.227 8.377 -0.150 RESID 21 (Y): N 119.301 119.301 115.259 4.042 RESID 21 (Y): HA 5.083 5.083 5.531 -0.448 RESID 21 (Y): C 175.805 175.805 174.611 1.194 RESID 21 (Y): CA 57.427 57.427 55.543 1.884 RESID 21 (Y): CB 41.620 41.620 40.805 0.815 RESID 21 (Y): H 8.367 8.367 7.100 1.267 RESID 22 (I): N 116.642 116.642 115.648 0.994 RESID 22 (I): HA 4.787 4.787 4.923 -0.136 RESID 22 (I): C 173.467 173.467 174.264 -0.797 RESID 22 (I): CA 59.685 59.685 59.455 0.230 RESID 22 (I): CB 42.383 42.383 41.578 0.805 RESID 22 (I): H 9.151 9.151 9.093 0.058 RESID 23 (K): N 124.306 124.306 119.659 4.647 RESID 23 (K): HA 5.289 5.289 5.168 0.121 RESID 23 (K): C 175.553 175.553 175.693 -0.140 RESID 23 (K): CA 55.629 55.629 55.410 0.219 RESID 23 (K): CB 33.744 33.744 34.606 -0.862 RESID 23 (K): H 8.623 8.623 8.319 0.304 RESID 24 (L): N 124.177 124.177 121.630 2.547 RESID 24 (L): HA 4.974 4.974 5.027 -0.053 RESID 24 (L): C 175.910 175.910 174.350 1.560 RESID 24 (L): CA 52.835 52.835 54.050 -1.215 RESID 24 (L): CB 46.661 46.661 47.168 -0.507 RESID 24 (L): H 8.940 8.940 8.904 0.036 RESID 25 (K): N 120.635 120.635 120.333 0.302 RESID 25 (K): HA 4.714 4.714 4.721 -0.007 RESID 25 (K): C 174.125 174.125 173.999 0.126 RESID 25 (K): CA 55.122 55.122 53.656 1.466 RESID 25 (K): CB 34.919 34.919 36.426 -1.507 RESID 25 (K): H 8.621 8.621 8.595 0.026 RESID 26 (V): N 124.130 124.130 124.308 -0.178 RESID 26 (V): HA 5.043 5.043 4.708 0.335 RESID 26 (V): C 176.195 176.195 174.227 1.968 RESID 26 (V): CA 61.193 61.193 60.095 1.098 RESID 26 (V): CB 32.270 32.270 35.468 -3.198 RESID 26 (V): H 9.113 9.113 8.655 0.458 RESID 27 (I): N 128.245 128.245 126.623 1.622 RESID 27 (I): HA 5.012 5.012 4.485 0.527 RESID 27 (I): C 175.976 175.976 175.435 0.541 RESID 27 (I): CA 59.910 59.910 58.549 1.361 RESID 27 (I): CB 39.851 39.851 37.175 2.676 RESID 27 (I): H 9.063 9.063 8.622 0.441 RESID 28 (G): N 113.332 113.332 112.615 0.717 RESID 28 (G): C 175.505 175.505 175.788 -0.283 RESID 28 (G): CA 43.958 43.958 44.232 -0.274 RESID 28 (G): H 8.485 8.485 8.336 0.149 RESID 29 (Q): N 120.493 120.493 117.869 2.624 RESID 29 (Q): HA 4.113 4.113 4.250 -0.137 RESID 29 (Q): C 176.003 176.003 177.027 -1.024 RESID 29 (Q): CA 57.808 57.808 58.185 -0.377 RESID 29 (Q): CB 28.735 28.735 28.893 -0.158 RESID 29 (Q): H 8.768 8.768 8.863 -0.095 RESID 30 (D): N 118.342 118.342 116.200 2.142 RESID 30 (D): HA 4.537 4.537 4.701 -0.164 RESID 30 (D): C 176.461 176.461 175.555 0.906 RESID 30 (D): CA 53.271 53.271 53.391 -0.120 RESID 30 (D): CB 39.867 39.867 41.046 -1.179 RESID 30 (D): H 8.335 8.335 8.218 0.117 RESID 31 (S): N 111.069 111.069 112.789 -1.720 RESID 31 (S): HA 4.044 4.044 4.115 -0.071 RESID 31 (S): C 173.554 173.554 173.419 0.135 RESID 31 (S): CA 60.529 60.529 59.345 1.184 RESID 31 (S): CB 62.268 62.268 61.710 0.558 RESID 31 (S): H 7.997 7.997 7.927 0.070 RESID 32 (S): N 117.489 117.489 116.276 1.213 RESID 32 (S): HA 4.380 4.380 4.342 0.038 RESID 32 (S): C 173.550 173.550 174.732 -1.182 RESID 32 (S): CA 58.590 58.590 58.987 -0.397 RESID 32 (S): CB 64.008 64.008 63.730 0.278 RESID 32 (S): H 8.081 8.081 7.979 0.102 RESID 33 (E): N 121.738 121.738 129.015 -7.277 RESID 33 (E): HA 5.131 5.131 5.208 -0.077 RESID 33 (E): C 175.317 175.317 175.898 -0.581 RESID 33 (E): CA 55.212 55.212 55.607 -0.395 RESID 33 (E): CB 32.596 32.596 30.434 2.162 RESID 33 (E): H 8.616 8.616 8.586 0.030 RESID 34 (I): N 124.389 124.389 125.022 -0.633 RESID 34 (I): HA 4.359 4.359 4.474 -0.115 RESID 34 (I): C 174.612 174.612 174.970 -0.358 RESID 34 (I): CA 60.266 60.266 59.581 0.684 RESID 34 (I): CB 40.906 40.906 39.763 1.143 RESID 34 (I): H 8.670 8.670 8.368 0.302 RESID 35 (H): N 125.683 125.683 124.858 0.825 RESID 35 (H): HA 5.597 5.597 4.952 0.645 RESID 35 (H): C 174.902 174.902 174.698 0.204 RESID 35 (H): CA 54.765 54.765 54.287 0.478 RESID 35 (H): CB 32.411 32.411 32.463 -0.052 RESID 35 (H): H 8.699 8.699 8.734 -0.035 RESID 36 (F): N 119.920 119.920 120.180 -0.260 RESID 36 (F): HA 4.949 4.949 5.001 -0.052 RESID 36 (F): C 174.000 174.000 173.336 0.664 RESID 36 (F): CA 57.003 57.003 56.019 0.984 RESID 36 (F): CB 44.431 44.431 41.576 2.855 RESID 36 (F): H 9.103 9.103 8.029 1.074 RESID 37 (K): N 123.747 123.747 120.108 3.639 RESID 37 (K): HA 4.294 4.294 5.185 -0.891 RESID 37 (K): C 176.145 176.145 174.962 1.183 RESID 37 (K): CA 55.448 55.448 55.199 0.249 RESID 37 (K): CB 33.467 33.467 34.119 -0.652 RESID 37 (K): H 8.787 8.787 8.363 0.424 RESID 38 (V): N 119.736 119.736 118.711 1.025 RESID 38 (V): HA 4.957 4.957 4.480 0.477 RESID 38 (V): C 174.245 174.245 174.608 -0.363 RESID 38 (V): CA 58.935 58.935 58.973 -0.038 RESID 38 (V): CB 35.429 35.429 35.836 -0.407 RESID 38 (V): H 9.138 9.138 8.709 0.429 RESID 39 (K): N 122.359 122.359 121.472 0.887 RESID 39 (K): HA 3.837 3.837 4.431 -0.594 RESID 39 (K): C 179.383 179.383 176.506 2.877 RESID 39 (K): CA 56.814 56.814 57.104 -0.290 RESID 39 (K): CB 30.576 30.576 33.165 -2.589 RESID 39 (K): H 8.611 8.611 8.506 0.105 RESID 40 (M): N 119.929 119.929 116.795 3.134 RESID 40 (M): HA 4.103 4.103 4.508 -0.405 RESID 40 (M): C 176.546 176.546 177.466 -0.920 RESID 40 (M): CA 57.320 57.320 58.457 -1.137 RESID 40 (M): CB 30.903 30.903 33.521 -2.618 RESID 40 (M): H 8.562 8.562 8.769 -0.207 RESID 41 (T): N 100.263 100.263 110.307 -10.044 RESID 41 (T): HA 4.349 4.349 4.322 0.027 RESID 41 (T): C 174.506 174.506 174.294 0.212 RESID 41 (T): CA 60.147 60.147 61.688 -1.541 RESID 41 (T): CB 68.836 68.836 68.777 0.059 RESID 41 (T): H 6.974 6.974 8.106 -1.132 RESID 42 (T): N 120.616 120.616 114.924 5.692 RESID 42 (T): HA 4.187 4.187 4.330 -0.143 RESID 42 (T): C 174.052 174.052 173.508 0.544 RESID 42 (T): CA 63.153 63.153 60.297 2.856 RESID 42 (T): CB 69.645 69.645 70.461 -0.816 RESID 42 (T): H 7.192 7.192 7.512 -0.320 RESID 43 (H): N 126.236 126.236 119.714 6.522 RESID 43 (H): HA 4.411 4.411 4.671 -0.260 RESID 43 (H): C 178.431 178.431 176.692 1.739 RESID 43 (H): CA 57.366 57.366 55.623 1.743 RESID 43 (H): CB 30.155 30.155 31.473 -1.318 RESID 43 (H): H 8.807 8.807 8.459 0.348 RESID 44 (L): N 124.757 124.757 123.500 1.257 RESID 44 (L): HA 3.983 3.983 4.140 -0.157 RESID 44 (L): C 177.051 177.051 178.047 -0.996 RESID 44 (L): CA 58.790 58.790 55.738 3.052 RESID 44 (L): CB 41.240 41.240 40.774 0.466 RESID 44 (L): H 9.349 9.349 9.013 0.336 RESID 45 (K): N 121.424 121.424 119.341 2.083 RESID 45 (K): HA 3.584 3.584 3.821 -0.237 RESID 45 (K): C 176.867 176.867 178.074 -1.207 RESID 45 (K): CA 60.662 60.662 59.373 1.289 RESID 45 (K): CB 33.389 33.389 31.231 2.158 RESID 45 (K): H 8.543 8.543 7.853 0.690 RESID 46 (K): N 114.033 114.033 118.632 -4.599 RESID 46 (K): HA 4.087 4.087 4.056 0.031 RESID 46 (K): C 178.977 178.977 178.266 0.711 RESID 46 (K): CA 58.615 58.615 58.691 -0.075 RESID 46 (K): CB 31.643 31.643 31.862 -0.219 RESID 46 (K): H 7.517 7.517 7.390 0.127 RESID 47 (L): N 121.871 121.871 122.054 -0.183 RESID 47 (L): HA 3.660 3.660 3.742 -0.082 RESID 47 (L): C 177.575 177.575 177.893 -0.318 RESID 47 (L): CA 58.514 58.514 57.942 0.572 RESID 47 (L): CB 41.890 41.890 41.911 -0.021 RESID 47 (L): H 6.739 6.739 7.465 -0.726 RESID 48 (K): N 118.246 118.246 118.088 0.158 RESID 48 (K): HA 3.081 3.081 4.141 -1.060 RESID 48 (K): C 178.700 178.700 178.764 -0.064 RESID 48 (K): CA 59.712 59.712 59.682 0.030 RESID 48 (K): CB 32.411 32.411 31.524 0.887 RESID 48 (K): H 7.556 7.556 8.568 -1.012 RESID 49 (E): N 118.092 118.092 119.221 -1.129 RESID 49 (E): HA 3.973 3.973 3.974 -0.001 RESID 49 (E): C 179.453 179.453 178.834 0.619 RESID 49 (E): CA 59.627 59.627 59.080 0.547 RESID 49 (E): CB 30.120 30.120 28.445 1.675 RESID 49 (E): H 8.500 8.500 8.111 0.389 RESID 50 (S): N 115.646 115.646 117.276 -1.630 RESID 50 (S): HA 4.260 4.260 4.217 0.043 RESID 50 (S): C 177.171 177.171 176.484 0.687 RESID 50 (S): CA 61.947 61.947 62.150 -0.203 RESID 50 (S): CB 63.258 63.258 63.119 0.139 RESID 50 (S): H 7.966 7.966 7.892 0.074 RESID 51 (Y): N 122.610 122.610 120.675 1.935 RESID 51 (Y): HA 4.026 4.026 4.429 -0.403 RESID 51 (Y): C 177.374 177.374 176.975 0.399 RESID 51 (Y): CA 63.608 63.608 60.147 3.461 RESID 51 (Y): CB 38.618 38.618 37.468 1.150 RESID 51 (Y): H 8.833 8.833 8.095 0.738 RESID 52 (C): N 117.395 117.395 119.705 -2.310 RESID 52 (C): HA 3.915 3.915 3.655 0.260 RESID 52 (C): C 177.182 177.182 176.598 0.584 RESID 52 (C): CA 65.108 65.108 64.490 0.618 RESID 52 (C): CB 26.151 26.151 27.170 -1.019 RESID 52 (C): H 8.676 8.676 7.291 1.385 RESID 53 (Q): N 119.196 119.196 118.843 0.353 RESID 53 (Q): HA 4.109 4.109 3.955 0.154 RESID 53 (Q): C 179.105 179.105 178.169 0.936 RESID 53 (Q): CA 58.973 58.973 58.334 0.639 RESID 53 (Q): CB 28.211 28.211 27.964 0.247 RESID 53 (Q): H 8.322 8.322 8.138 0.184 RESID 54 (R): N 120.139 120.139 119.599 0.540 RESID 54 (R): HA 4.018 4.018 4.131 -0.113 RESID 54 (R): C 178.300 178.300 178.583 -0.283 RESID 54 (R): CA 58.552 58.552 58.165 0.387 RESID 54 (R): CB 29.669 29.669 29.689 -0.020 RESID 54 (R): H 8.011 8.011 7.712 0.299 RESID 55 (Q): N 114.160 114.160 116.490 -2.330 RESID 55 (Q): HA 4.251 4.251 4.326 -0.075 RESID 55 (Q): C 176.410 176.410 177.051 -0.641 RESID 55 (Q): CA 55.119 55.119 56.939 -1.820 RESID 55 (Q): CB 29.424 29.424 29.518 -0.094 RESID 55 (Q): H 7.806 7.806 7.719 0.087 RESID 56 (G): N 109.749 109.749 107.346 2.403 RESID 56 (G): C 174.908 174.908 173.982 0.926 RESID 56 (G): CA 46.658 46.658 45.266 1.392 RESID 56 (G): H 7.932 7.932 7.794 0.138 RESID 57 (V): N 111.990 111.990 116.493 -4.503 RESID 57 (V): HA 4.941 4.941 4.660 0.281 RESID 57 (V): CA 57.534 57.534 57.739 -0.205 RESID 57 (V): CB 32.697 32.697 33.396 -0.699 RESID 57 (V): H 7.651 7.651 7.538 0.113 RESID 58 (P): HA 4.528 4.528 4.600 -0.072 RESID 58 (P): C 179.169 179.169 177.556 1.613 RESID 58 (P): CA 62.211 62.211 62.294 -0.083 RESID 58 (P): CB 32.543 32.543 32.648 -0.105 RESID 59 (M): N 124.522 124.522 118.810 5.712 RESID 59 (M): HA 4.703 4.703 4.208 0.495 RESID 59 (M): C 177.459 177.459 176.142 1.317 RESID 59 (M): CA 58.247 58.247 57.917 0.330 RESID 59 (M): CB 32.795 32.795 32.266 0.529 RESID 59 (M): H 9.002 9.002 8.399 0.603 RESID 60 (N): N 113.185 113.185 112.927 0.258 RESID 60 (N): HA 4.673 4.673 4.639 0.034 RESID 60 (N): C 175.674 175.674 176.020 -0.346 RESID 60 (N): CA 53.935 53.935 53.219 0.716 RESID 60 (N): CB 37.217 37.217 37.780 -0.563 RESID 60 (N): H 8.424 8.424 8.219 0.205 RESID 61 (S): N 113.092 113.092 114.799 -1.707 RESID 61 (S): HA 4.500 4.500 4.527 -0.028 RESID 61 (S): C 173.455 173.455 173.224 0.231 RESID 61 (S): CA 59.609 59.609 60.488 -0.879 RESID 61 (S): CB 64.812 64.812 64.318 0.494 RESID 61 (S): H 7.931 7.931 7.934 -0.003 RESID 62 (L): N 120.961 120.961 116.096 4.865 RESID 62 (L): HA 5.109 5.109 5.193 -0.084 RESID 62 (L): C 175.588 175.588 175.291 0.297 RESID 62 (L): CA 53.575 53.575 53.124 0.451 RESID 62 (L): CB 46.262 46.262 45.669 0.593 RESID 62 (L): H 7.265 7.265 7.181 0.084 RESID 63 (R): N 120.142 120.142 118.901 1.241 RESID 63 (R): HA 4.668 4.668 4.235 0.433 RESID 63 (R): C 172.784 172.784 174.747 -1.963 RESID 63 (R): CA 54.488 54.488 54.055 0.433 RESID 63 (R): CB 33.111 33.111 32.132 0.980 RESID 63 (R): H 8.993 8.993 9.092 -0.099 RESID 64 (F): N 122.537 122.537 120.180 2.357 RESID 64 (F): HA 4.959 4.959 5.645 -0.686 RESID 64 (F): C 174.150 174.150 174.377 -0.227 RESID 64 (F): CA 56.347 56.347 54.601 1.746 RESID 64 (F): CB 40.762 40.762 40.079 0.683 RESID 64 (F): H 8.923 8.923 8.055 0.868 RESID 65 (L): N 124.212 124.212 119.578 4.634 RESID 65 (L): HA 5.290 5.290 5.699 -0.409 RESID 65 (L): C 175.903 175.903 174.375 1.528 RESID 65 (L): CA 53.729 53.729 53.511 0.218 RESID 65 (L): CB 46.385 46.385 46.263 0.122 RESID 65 (L): H 9.738 9.738 9.249 0.489 RESID 66 (F): N 119.384 119.384 120.411 -1.027 RESID 66 (F): HA 5.202 5.202 4.968 0.234 RESID 66 (F): C 175.017 175.017 174.767 0.250 RESID 66 (F): CA 56.291 56.291 57.897 -1.606 RESID 66 (F): CB 41.700 41.700 42.753 -1.053 RESID 66 (F): H 8.968 8.968 9.105 -0.137 RESID 67 (E): N 129.196 129.196 124.544 4.652 RESID 67 (E): HA 3.540 3.540 3.589 -0.049 RESID 67 (E): C 176.778 176.778 176.132 0.646 RESID 67 (E): CA 56.769 56.769 56.770 -0.001 RESID 67 (E): CB 26.897 26.897 27.395 -0.498 RESID 67 (E): H 9.381 9.381 8.657 0.724 RESID 68 (G): N 103.263 103.263 105.042 -1.779 RESID 68 (G): C 173.651 173.651 173.179 0.472 RESID 68 (G): CA 45.476 45.476 44.865 0.611 RESID 68 (G): H 8.858 8.858 8.242 0.616 RESID 69 (Q): N 120.732 120.732 118.692 2.040 RESID 69 (Q): HA 4.589 4.589 4.716 -0.127 RESID 69 (Q): C 175.204 175.204 174.536 0.668 RESID 69 (Q): CA 53.776 53.776 54.105 -0.329 RESID 69 (Q): CB 30.660 30.660 32.034 -1.374 RESID 69 (Q): H 7.996 7.996 8.127 -0.131 RESID 70 (R): N 125.102 125.102 123.278 1.824 RESID 70 (R): HA 4.395 4.395 4.707 -0.312 RESID 70 (R): C 177.004 177.004 176.038 0.966 RESID 70 (R): CA 57.305 57.305 56.414 0.891 RESID 70 (R): CB 30.511 30.511 31.134 -0.623 RESID 70 (R): H 8.823 8.823 8.773 0.050 RESID 71 (I): N 126.949 126.949 122.617 4.332 RESID 71 (I): HA 4.477 4.477 4.545 -0.068 RESID 71 (I): C 176.145 176.145 175.331 0.814 RESID 71 (I): CA 61.337 61.337 59.056 2.281 RESID 71 (I): CB 39.067 39.067 36.762 2.305 RESID 71 (I): H 9.020 9.020 8.695 0.325 RESID 72 (A): N 139.307 139.307 130.090 9.217 RESID 72 (A): HA 4.334 4.334 4.564 -0.230 RESID 72 (A): C 177.973 177.973 178.032 -0.059 RESID 72 (A): CA 50.785 50.785 50.108 0.677 RESID 72 (A): CB 18.407 18.407 21.337 -2.930 RESID 72 (A): H 10.910 10.910 7.967 2.943 RESID 73 (D): N 120.493 120.493 118.162 2.331 RESID 73 (D): HA 3.823 3.823 4.289 -0.466 RESID 73 (D): C 176.104 176.104 176.063 0.041 RESID 73 (D): CA 57.113 57.113 56.588 0.525 RESID 73 (D): CB 40.032 40.032 40.544 -0.512 RESID 73 (D): H 8.770 8.770 8.613 0.157 RESID 74 (N): N 109.526 109.526 115.556 -6.030 RESID 74 (N): HA 4.245 4.245 4.016 0.229 RESID 74 (N): C 176.050 176.050 174.470 1.580 RESID 74 (N): CA 52.073 52.073 52.487 -0.414 RESID 74 (N): CB 37.343 37.343 38.551 -1.208 RESID 74 (N): H 7.738 7.738 7.973 -0.235 RESID 75 (H): N 119.821 119.821 119.881 -0.060 RESID 75 (H): HA 4.908 4.908 4.600 0.308 RESID 75 (H): C 175.680 175.680 174.205 1.475 RESID 75 (H): CA 56.606 56.606 55.734 0.872 RESID 75 (H): CB 33.549 33.549 31.227 2.322 RESID 75 (H): H 7.149 7.149 7.463 -0.314 RESID 76 (T): N 108.304 108.304 114.482 -6.178 RESID 76 (T): HA 5.197 5.197 5.288 -0.091 RESID 76 (T): CA 57.594 57.594 57.689 -0.095 RESID 76 (T): CB 70.033 70.033 71.146 -1.113 RESID 76 (T): H 7.303 7.303 8.306 -1.003 RESID 77 (P): HA 4.241 4.241 4.149 0.092 RESID 77 (P): C 178.445 178.445 177.904 0.541 RESID 77 (P): CA 65.724 65.724 65.161 0.563 RESID 77 (P): CB 32.479 32.479 31.867 0.612 RESID 78 (K): N 115.329 115.329 116.419 -1.090 RESID 78 (K): HA 3.956 3.956 4.085 -0.129 RESID 78 (K): C 179.328 179.328 178.825 0.503 RESID 78 (K): CA 59.012 59.012 59.133 -0.121 RESID 78 (K): CB 32.845 32.845 31.660 1.185 RESID 78 (K): H 8.073 8.073 7.636 0.437 RESID 79 (E): N 120.840 120.840 119.635 1.205 RESID 79 (E): HA 3.957 3.957 4.136 -0.179 RESID 79 (E): C 178.566 178.566 178.508 0.058 RESID 79 (E): CA 58.790 58.790 58.401 0.389 RESID 79 (E): CB 30.290 30.290 29.386 0.904 RESID 79 (E): H 7.978 7.978 7.529 0.449 RESID 80 (L): N 115.072 115.072 117.780 -2.708 RESID 80 (L): HA 4.222 4.222 4.298 -0.076 RESID 80 (L): C 176.602 176.602 177.442 -0.840 RESID 80 (L): CA 54.613 54.613 55.325 -0.712 RESID 80 (L): CB 42.453 42.453 42.084 0.369 RESID 80 (L): H 7.486 7.486 8.052 -0.566 RESID 81 (G): N 108.019 108.019 106.296 1.723 RESID 81 (G): C 175.390 175.390 174.117 1.273 RESID 81 (G): CA 46.622 46.622 45.087 1.535 RESID 81 (G): H 7.644 7.644 7.366 0.278 RESID 82 (M): N 117.606 117.606 117.775 -0.169 RESID 82 (M): HA 4.185 4.185 4.636 -0.451 RESID 82 (M): C 174.482 174.482 174.805 -0.323 RESID 82 (M): CA 57.019 57.019 54.759 2.260 RESID 82 (M): CB 34.089 34.089 35.284 -1.195 RESID 82 (M): H 7.628 7.628 8.283 -0.655 RESID 83 (E): N 120.980 120.980 118.241 2.739 RESID 83 (E): HA 4.457 4.457 4.712 -0.255 RESID 83 (E): C 174.297 174.297 175.408 -1.111 RESID 83 (E): CA 53.875 53.875 54.196 -0.320 RESID 83 (E): CB 33.937 33.937 32.262 1.675 RESID 83 (E): H 9.314 9.314 7.878 1.436 RESID 84 (E): N 119.063 119.063 120.383 -1.320 RESID 84 (E): HA 4.199 4.199 4.244 -0.045 RESID 84 (E): C 177.527 177.527 176.647 0.880 RESID 84 (E): CA 58.549 58.549 56.875 1.674 RESID 84 (E): CB 29.993 29.993 29.600 0.393 RESID 84 (E): H 8.341 8.341 8.454 -0.113 RESID 85 (E): N 118.840 118.840 119.848 -1.008 RESID 85 (E): HA 3.645 3.645 3.836 -0.191 RESID 85 (E): C 175.047 175.047 175.404 -0.357 RESID 85 (E): CA 58.846 58.846 58.026 0.820 RESID 85 (E): CB 26.691 26.691 28.887 -2.196 RESID 85 (E): H 9.357 9.357 9.131 0.226 RESID 86 (D): N 120.217 120.217 119.352 0.865 RESID 86 (D): HA 4.880 4.880 4.563 0.317 RESID 86 (D): C 174.417 174.417 174.689 -0.272 RESID 86 (D): CA 55.822 55.822 55.439 0.383 RESID 86 (D): CB 41.926 41.926 42.429 -0.503 RESID 86 (D): H 8.155 8.155 7.651 0.504 RESID 87 (V): N 116.641 116.641 119.728 -3.087 RESID 87 (V): HA 4.924 4.924 5.146 -0.222 RESID 87 (V): C 176.064 176.064 174.578 1.486 RESID 87 (V): CA 61.311 61.311 60.308 1.003 RESID 87 (V): CB 35.067 35.067 35.278 -0.211 RESID 87 (V): H 8.191 8.191 8.345 -0.154 RESID 88 (I): N 127.353 127.353 126.607 0.746 RESID 88 (I): HA 4.845 4.845 4.644 0.201 RESID 88 (I): C 174.967 174.967 173.869 1.098 RESID 88 (I): CA 59.381 59.381 59.677 -0.296 RESID 88 (I): CB 40.984 40.984 41.072 -0.088 RESID 88 (I): H 9.165 9.165 8.907 0.258 RESID 89 (E): N 125.851 125.851 123.745 2.106 RESID 89 (E): HA 4.820 4.820 4.677 0.143 RESID 89 (E): C 175.262 175.262 174.838 0.424 RESID 89 (E): CA 55.158 55.158 54.749 0.409 RESID 89 (E): CB 33.359 33.359 32.329 1.030 RESID 89 (E): H 8.858 8.858 8.650 0.208 RESID 90 (V): N 119.735 119.735 125.191 -5.456 RESID 90 (V): HA 4.817 4.817 5.256 -0.439 RESID 90 (V): C 174.870 174.870 174.735 0.135 RESID 90 (V): CA 59.412 59.412 60.747 -1.335 RESID 90 (V): CB 34.031 34.031 34.909 -0.878 RESID 90 (V): H 7.770 7.770 8.254 -0.484 RESID 91 (Y): N 124.243 124.243 123.264 0.979 RESID 91 (Y): HA 4.621 4.621 4.824 -0.203 RESID 91 (Y): C 174.588 174.588 174.848 -0.260 RESID 91 (Y): CA 56.018 56.018 56.745 -0.727 RESID 91 (Y): CB 42.641 42.641 42.738 -0.097 RESID 91 (Y): H 8.540 8.540 9.108 -0.568 RESID 92 (Q): N 120.784 120.784 119.643 1.141 RESID 92 (Q): HA 4.529 4.529 4.580 -0.051 RESID 92 (Q): C 176.679 176.679 175.998 0.681 RESID 92 (Q): CA 56.135 56.135 55.439 0.696 RESID 92 (Q): CB 29.342 29.342 30.298 -0.956 RESID 92 (Q): H 8.726 8.726 8.874 -0.148 RESID 93 (E): N 125.131 125.131 123.733 1.398 RESID 93 (E): HA 4.364 4.364 4.499 -0.135 RESID 93 (E): C 176.244 176.244 176.985 -0.741 RESID 93 (E): CA 56.111 56.111 55.818 0.293 RESID 93 (E): CB 30.517 30.517 30.305 0.211 RESID 93 (E): H 8.419 8.419 9.047 -0.628 RESID 94 (Q): N 122.912 122.912 118.463 4.449 RESID 94 (Q): HA 4.439 4.439 4.187 0.252 RESID 94 (Q): C 176.135 176.135 176.743 -0.608 RESID 94 (Q): CA 55.585 55.585 56.815 -1.230 RESID 94 (Q): CB 29.513 29.513 29.267 0.246 RESID 94 (Q): H 8.780 8.780 7.740 1.040 RESID 95 (T): N 116.094 116.094 113.011 3.083 RESID 95 (T): HA 4.294 4.294 4.447 -0.153 RESID 95 (T): C 175.136 175.136 174.670 0.466 RESID 95 (T): CA 61.971 61.971 62.394 -0.423 RESID 95 (T): CB 69.829 69.829 69.618 0.211 RESID 95 (T): H 8.392 8.392 8.206 0.186 RESID 96 (G): N 111.858 111.858 110.177 1.681 RESID 96 (G): C 173.704 173.704 173.173 0.531 RESID 96 (G): CA 45.424 45.424 45.137 0.287 RESID 96 (G): H 8.508 8.508 7.837 0.671 N HA C CA CB H RESID 3 (D): 2.483 0.249 -0.073 0.061 0.807 -0.283 RESID 4 (Q): 1.447 0.217 0.268 -2.088 0.132 -0.351 RESID 5 (E): 5.287 -0.220 1.637 0.549 -1.052 0.335 RESID 6 (A): 1.111 -0.371 0.923 0.619 -1.243 0.002 RESID 7 (K): -0.527 -0.172 ----- 0.532 -1.581 -0.071 RESID 8 (P): ----- 0.005 0.673 -0.043 0.621 ----- RESID 9 (S): -3.430 -0.086 -0.087 -0.356 -0.130 0.175 RESID 10 (T): -3.991 -0.107 2.502 0.228 -0.329 -0.044 RESID 11 (E): -3.597 -0.025 -0.472 0.436 -0.682 -0.300 RESID 12 (D): -3.714 0.176 -2.025 -2.091 -0.013 -0.321 RESID 13 (L): 4.568 0.228 0.307 -0.637 -0.060 0.584 RESID 14 (G): 3.687 ----- 0.267 1.087 ----- 0.424 RESID 15 (D): -0.546 -0.315 1.778 0.635 -0.728 -0.718 RESID 16 (K): -3.003 -0.303 -0.033 1.367 -4.479 -0.047 RESID 17 (K): -0.988 0.005 1.083 -0.407 -0.460 -0.004 RESID 18 (E): 1.983 -0.236 1.638 1.448 -0.787 -0.012 RESID 19 (G): 1.402 ----- -0.154 0.461 ----- -0.501 RESID 20 (E): -0.187 0.465 0.113 -0.345 2.710 -0.150 RESID 21 (Y): 4.042 -0.448 1.194 1.884 0.815 1.267 RESID 22 (I): 0.994 -0.136 -0.797 0.230 0.805 0.058 RESID 23 (K): 4.647 0.121 -0.140 0.219 -0.862 0.304 RESID 24 (L): 2.547 -0.053 1.560 -1.215 -0.507 0.036 RESID 25 (K): 0.302 -0.007 0.126 1.466 -1.507 0.026 RESID 26 (V): -0.178 0.335 1.968 1.098 -3.198 0.458 RESID 27 (I): 1.622 0.527 0.541 1.361 2.676 0.441 RESID 28 (G): 0.717 ----- -0.283 -0.274 ----- 0.149 RESID 29 (Q): 2.624 -0.137 -1.024 -0.377 -0.158 -0.095 RESID 30 (D): 2.142 -0.164 0.906 -0.120 -1.179 0.117 RESID 31 (S): -1.720 -0.071 0.135 1.184 0.558 0.070 RESID 32 (S): 1.213 0.038 -1.182 -0.397 0.278 0.102 RESID 33 (E): -7.277 -0.077 -0.581 -0.395 2.162 0.030 RESID 34 (I): -0.633 -0.115 -0.358 0.684 1.143 0.302 RESID 35 (H): 0.825 0.645 0.204 0.478 -0.052 -0.035 RESID 36 (F): -0.260 -0.052 0.664 0.984 2.855 1.074 RESID 37 (K): 3.639 -0.891 1.183 0.249 -0.652 0.424 RESID 38 (V): 1.025 0.477 -0.363 -0.038 -0.407 0.429 RESID 39 (K): 0.887 -0.594 2.877 -0.290 -2.589 0.105 RESID 40 (M): 3.134 -0.405 -0.920 -1.137 -2.618 -0.207 RESID 41 (T): -10.044 0.027 0.212 -1.541 0.059 -1.132 RESID 42 (T): 5.692 -0.143 0.544 2.856 -0.816 -0.320 RESID 43 (H): 6.522 -0.260 1.739 1.743 -1.318 0.348 RESID 44 (L): 1.257 -0.157 -0.996 3.052 0.466 0.336 RESID 45 (K): 2.083 -0.237 -1.207 1.289 2.158 0.690 RESID 46 (K): -4.599 0.031 0.711 -0.075 -0.219 0.127 RESID 47 (L): -0.183 -0.082 -0.318 0.572 -0.021 -0.726 RESID 48 (K): 0.158 -1.060 -0.064 0.030 0.887 -1.012 RESID 49 (E): -1.129 -0.001 0.619 0.547 1.675 0.389 RESID 50 (S): -1.630 0.043 0.687 -0.203 0.139 0.074 RESID 51 (Y): 1.935 -0.403 0.399 3.461 1.150 0.738 RESID 52 (C): -2.310 0.260 0.584 0.618 -1.019 1.385 RESID 53 (Q): 0.353 0.154 0.936 0.639 0.247 0.184 RESID 54 (R): 0.540 -0.113 -0.283 0.387 -0.020 0.299 RESID 55 (Q): -2.330 -0.075 -0.641 -1.820 -0.094 0.087 RESID 56 (G): 2.403 ----- 0.926 1.392 ----- 0.138 RESID 57 (V): -4.503 0.281 ----- -0.205 -0.699 0.113 RESID 58 (P): ----- -0.072 1.613 -0.083 -0.105 ----- RESID 59 (M): 5.712 0.495 1.317 0.330 0.529 0.603 RESID 60 (N): 0.258 0.034 -0.346 0.716 -0.563 0.205 RESID 61 (S): -1.707 -0.028 0.231 -0.879 0.494 -0.003 RESID 62 (L): 4.865 -0.084 0.297 0.451 0.593 0.084 RESID 63 (R): 1.241 0.433 -1.963 0.433 0.980 -0.099 RESID 64 (F): 2.357 -0.686 -0.227 1.746 0.683 0.868 RESID 65 (L): 4.634 -0.409 1.528 0.218 0.122 0.489 RESID 66 (F): -1.027 0.234 0.250 -1.606 -1.053 -0.137 RESID 67 (E): 4.652 -0.049 0.646 -0.001 -0.498 0.724 RESID 68 (G): -1.779 ----- 0.472 0.611 ----- 0.616 RESID 69 (Q): 2.040 -0.127 0.668 -0.329 -1.374 -0.131 RESID 70 (R): 1.824 -0.312 0.966 0.891 -0.623 0.050 RESID 71 (I): 4.332 -0.068 0.814 2.281 2.305 0.325 RESID 72 (A): 9.217 -0.230 -0.059 0.677 -2.930 2.943 RESID 73 (D): 2.331 -0.466 0.041 0.525 -0.512 0.157 RESID 74 (N): -6.030 0.229 1.580 -0.414 -1.208 -0.235 RESID 75 (H): -0.060 0.308 1.475 0.872 2.322 -0.314 RESID 76 (T): -6.178 -0.091 ----- -0.095 -1.113 -1.003 RESID 77 (P): ----- 0.092 0.541 0.563 0.612 ----- RESID 78 (K): -1.090 -0.129 0.503 -0.121 1.185 0.437 RESID 79 (E): 1.205 -0.179 0.058 0.389 0.904 0.449 RESID 80 (L): -2.708 -0.076 -0.840 -0.712 0.369 -0.566 RESID 81 (G): 1.723 ----- 1.273 1.535 ----- 0.278 RESID 82 (M): -0.169 -0.451 -0.323 2.260 -1.195 -0.655 RESID 83 (E): 2.739 -0.255 -1.111 -0.320 1.675 1.436 RESID 84 (E): -1.320 -0.045 0.880 1.674 0.393 -0.113 RESID 85 (E): -1.008 -0.191 -0.357 0.820 -2.196 0.226 RESID 86 (D): 0.865 0.317 -0.272 0.383 -0.503 0.504 RESID 87 (V): -3.087 -0.222 1.486 1.003 -0.211 -0.154 RESID 88 (I): 0.746 0.201 1.098 -0.296 -0.088 0.258 RESID 89 (E): 2.106 0.143 0.424 0.409 1.030 0.208 RESID 90 (V): -5.456 -0.439 0.135 -1.335 -0.878 -0.484 RESID 91 (Y): 0.979 -0.203 -0.260 -0.727 -0.097 -0.568 RESID 92 (Q): 1.141 -0.051 0.681 0.696 -0.956 -0.148 RESID 93 (E): 1.398 -0.135 -0.741 0.293 0.211 -0.628 RESID 94 (Q): 4.449 0.252 -0.608 -1.230 0.246 1.040 RESID 95 (T): 3.083 -0.153 0.466 -0.423 0.211 0.186 RESID 96 (G): 1.681 ----- 0.531 0.287 ----- 0.671 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 92 Average Difference: -0.530 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 102 Average Difference: 0.041 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 92 Average Difference: -0.341 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 95 Average Difference: -0.330 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 88 Average Difference: 0.094 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 92 Average Difference: -0.138 +/- 0.565 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 114.679 1.688 RESID 2 (S): HA 4.458 4.458 4.311 0.147 RESID 2 (S): C 174.579 174.579 174.700 -0.121 RESID 2 (S): CA 58.539 58.539 60.125 -1.586 RESID 2 (S): CB 63.940 63.940 62.531 1.409 RESID 2 (S): H 8.127 8.127 8.859 -0.732 RESID 3 (D): N 122.355 122.355 117.966 4.389 RESID 3 (D): HA 4.566 4.566 4.598 -0.032 RESID 3 (D): C 176.445 176.445 176.076 0.369 RESID 3 (D): CA 54.819 54.819 54.856 -0.037 RESID 3 (D): CB 40.939 40.939 40.717 0.222 RESID 3 (D): H 8.360 8.360 8.638 -0.278 RESID 4 (Q): N 119.955 119.955 117.593 2.362 RESID 4 (Q): HA 4.262 4.262 4.520 -0.258 RESID 4 (Q): C 176.138 176.138 174.683 1.455 RESID 4 (Q): CA 55.933 55.933 55.943 -0.010 RESID 4 (Q): CB 29.411 29.411 28.961 0.450 RESID 4 (Q): H 8.250 8.250 8.273 -0.023 RESID 5 (E): N 121.392 121.392 120.066 1.326 RESID 5 (E): HA 4.203 4.203 4.601 -0.398 RESID 5 (E): C 176.137 176.137 174.765 1.372 RESID 5 (E): CA 56.480 56.480 55.689 0.791 RESID 5 (E): CB 30.261 30.261 31.727 -1.466 RESID 5 (E): H 8.292 8.292 7.856 0.436 RESID 6 (A): N 125.339 125.339 123.061 2.278 RESID 6 (A): HA 4.261 4.261 4.539 -0.278 RESID 6 (A): C 177.348 177.348 175.599 1.749 RESID 6 (A): CA 52.319 52.319 51.494 0.825 RESID 6 (A): CB 19.120 19.120 20.280 -1.160 RESID 6 (A): H 8.253 8.253 8.175 0.078 RESID 7 (K): N 122.299 122.299 122.116 0.183 RESID 7 (K): HA 4.573 4.573 5.121 -0.548 RESID 7 (K): CA 54.062 54.062 54.782 -0.720 RESID 7 (K): CB 32.588 32.588 34.329 -1.741 RESID 7 (K): H 8.302 8.302 8.697 -0.395 RESID 8 (P): HA 4.425 4.425 4.781 -0.356 RESID 8 (P): C 177.020 177.020 175.650 1.370 RESID 8 (P): CA 63.029 63.029 62.609 0.420 RESID 8 (P): CB 32.158 32.158 33.019 -0.861 RESID 9 (S): N 116.888 116.888 113.989 2.899 RESID 9 (S): HA 4.479 4.479 4.658 -0.179 RESID 9 (S): C 174.261 174.261 173.156 1.105 RESID 9 (S): CA 58.299 58.299 57.917 0.382 RESID 9 (S): CB 63.848 63.848 64.002 -0.154 RESID 9 (S): H 8.596 8.596 8.161 0.435 RESID 10 (T): N 115.838 115.838 116.051 -0.213 RESID 10 (T): HA 4.334 4.334 4.546 -0.212 RESID 10 (T): C 176.158 176.158 173.181 2.977 RESID 10 (T): CA 61.966 61.966 62.440 -0.473 RESID 10 (T): CB 69.581 69.581 69.121 0.460 RESID 10 (T): H 8.247 8.247 8.370 -0.123 RESID 11 (E): N 122.975 122.975 120.625 2.350 RESID 11 (E): HA 4.237 4.237 4.555 -0.318 RESID 11 (E): C 175.920 175.920 174.612 1.308 RESID 11 (E): CA 56.779 56.779 55.903 0.876 RESID 11 (E): CB 29.869 29.869 31.344 -1.475 RESID 11 (E): H 8.355 8.355 7.984 0.371 RESID 12 (D): N 122.117 122.117 121.624 0.493 RESID 12 (D): HA 4.562 4.562 5.028 -0.466 RESID 12 (D): C 176.402 176.402 175.199 1.203 RESID 12 (D): CA 54.224 54.224 53.037 1.187 RESID 12 (D): CB 41.161 41.161 41.878 -0.717 RESID 12 (D): H 8.411 8.411 8.127 0.284 RESID 13 (L): N 123.695 123.695 119.271 4.424 RESID 13 (L): HA 4.306 4.306 5.107 -0.801 RESID 13 (L): C 178.231 178.231 175.407 2.824 RESID 13 (L): CA 55.384 55.384 54.034 1.350 RESID 13 (L): CB 42.132 42.132 44.918 -2.786 RESID 13 (L): H 8.391 8.391 8.586 -0.195 RESID 14 (G): N 108.928 108.928 107.180 1.748 RESID 14 (G): C 174.014 174.014 173.397 0.617 RESID 14 (G): CA 45.600 45.600 45.214 0.386 RESID 14 (G): H 8.456 8.456 8.336 0.120 RESID 15 (D): N 120.427 120.427 122.025 -1.598 RESID 15 (D): HA 4.544 4.544 4.605 -0.061 RESID 15 (D): C 176.810 176.810 176.342 0.468 RESID 15 (D): CA 54.389 54.389 54.546 -0.157 RESID 15 (D): CB 41.153 41.153 41.367 -0.214 RESID 15 (D): H 8.207 8.207 8.120 0.087 RESID 16 (K): N 121.257 121.257 122.351 -1.094 RESID 16 (K): HA 4.269 4.269 4.455 -0.186 RESID 16 (K): C 176.470 176.470 176.601 -0.131 RESID 16 (K): CA 56.579 56.579 55.162 1.417 RESID 16 (K): CB 29.470 29.470 33.276 -3.805 RESID 16 (K): H 8.302 8.302 8.215 0.087 RESID 17 (K): N 122.205 122.205 121.651 0.554 RESID 17 (K): HA 4.267 4.267 4.228 0.039 RESID 17 (K): C 176.837 176.837 175.865 0.972 RESID 17 (K): CA 56.177 56.177 56.783 -0.606 RESID 17 (K): CB 32.684 32.684 32.905 -0.221 RESID 17 (K): H 8.383 8.383 8.566 -0.183 RESID 18 (E): N 121.859 121.859 118.167 3.692 RESID 18 (E): HA 4.252 4.252 4.627 -0.375 RESID 18 (E): C 176.964 176.964 175.193 1.771 RESID 18 (E): CA 57.094 57.094 55.871 1.223 RESID 18 (E): CB 30.261 30.261 31.035 -0.774 RESID 18 (E): H 8.497 8.497 8.240 0.257 RESID 19 (G): N 109.716 109.716 107.230 2.486 RESID 19 (G): C 173.520 173.520 173.771 -0.251 RESID 19 (G): CA 45.386 45.386 44.978 0.408 RESID 19 (G): H 8.447 8.447 8.506 -0.059 RESID 20 (E): N 119.640 119.640 115.960 3.680 RESID 20 (E): HA 4.255 4.255 4.037 0.218 RESID 20 (E): C 175.453 175.453 175.406 0.047 RESID 20 (E): CA 56.726 56.726 57.153 -0.427 RESID 20 (E): CB 30.806 30.806 27.444 3.362 RESID 20 (E): H 8.227 8.227 8.718 -0.491 RESID 21 (Y): N 119.301 119.301 114.929 4.372 RESID 21 (Y): HA 5.083 5.083 5.379 -0.296 RESID 21 (Y): C 175.805 175.805 174.277 1.528 RESID 21 (Y): CA 57.427 57.427 56.144 1.283 RESID 21 (Y): CB 41.620 41.620 40.398 1.222 RESID 21 (Y): H 8.367 8.367 7.301 1.066 RESID 22 (I): N 116.642 116.642 115.383 1.259 RESID 22 (I): HA 4.787 4.787 4.699 0.088 RESID 22 (I): C 173.467 173.467 174.388 -0.921 RESID 22 (I): CA 59.685 59.685 59.253 0.432 RESID 22 (I): CB 42.383 42.383 41.890 0.493 RESID 22 (I): H 9.151 9.151 9.050 0.101 RESID 23 (K): N 124.306 124.306 119.526 4.780 RESID 23 (K): HA 5.289 5.289 5.070 0.219 RESID 23 (K): C 175.553 175.553 175.370 0.183 RESID 23 (K): CA 55.629 55.629 55.477 0.152 RESID 23 (K): CB 33.744 33.744 34.751 -1.007 RESID 23 (K): H 8.623 8.623 8.283 0.340 RESID 24 (L): N 124.177 124.177 121.687 2.490 RESID 24 (L): HA 4.974 4.974 5.136 -0.162 RESID 24 (L): C 175.910 175.910 174.497 1.413 RESID 24 (L): CA 52.835 52.835 53.890 -1.055 RESID 24 (L): CB 46.661 46.661 47.057 -0.396 RESID 24 (L): H 8.940 8.940 8.665 0.275 RESID 25 (K): N 120.635 120.635 120.292 0.343 RESID 25 (K): HA 4.714 4.714 4.716 -0.002 RESID 25 (K): C 174.125 174.125 174.124 0.001 RESID 25 (K): CA 55.122 55.122 53.610 1.512 RESID 25 (K): CB 34.919 34.919 36.471 -1.552 RESID 25 (K): H 8.621 8.621 8.437 0.184 RESID 26 (V): N 124.130 124.130 125.053 -0.923 RESID 26 (V): HA 5.043 5.043 4.640 0.403 RESID 26 (V): C 176.195 176.195 174.153 2.042 RESID 26 (V): CA 61.193 61.193 60.224 0.969 RESID 26 (V): CB 32.270 32.270 35.548 -3.278 RESID 26 (V): H 9.113 9.113 8.622 0.491 RESID 27 (I): N 128.245 128.245 126.357 1.888 RESID 27 (I): HA 5.012 5.012 4.413 0.599 RESID 27 (I): C 175.976 175.976 175.519 0.457 RESID 27 (I): CA 59.910 59.910 58.257 1.653 RESID 27 (I): CB 39.851 39.851 37.152 2.699 RESID 27 (I): H 9.063 9.063 8.327 0.736 RESID 28 (G): N 113.332 113.332 112.459 0.873 RESID 28 (G): C 175.505 175.505 175.634 -0.129 RESID 28 (G): CA 43.958 43.958 44.067 -0.109 RESID 28 (G): H 8.485 8.485 8.214 0.271 RESID 29 (Q): N 120.493 120.493 117.704 2.789 RESID 29 (Q): HA 4.113 4.113 4.272 -0.159 RESID 29 (Q): C 176.003 176.003 176.885 -0.882 RESID 29 (Q): CA 57.808 57.808 57.840 -0.032 RESID 29 (Q): CB 28.735 28.735 28.936 -0.201 RESID 29 (Q): H 8.768 8.768 8.855 -0.087 RESID 30 (D): N 118.342 118.342 116.540 1.802 RESID 30 (D): HA 4.537 4.537 4.702 -0.165 RESID 30 (D): C 176.461 176.461 176.157 0.304 RESID 30 (D): CA 53.271 53.271 53.486 -0.215 RESID 30 (D): CB 39.867 39.867 41.124 -1.257 RESID 30 (D): H 8.335 8.335 8.146 0.189 RESID 31 (S): N 111.069 111.069 113.720 -2.651 RESID 31 (S): HA 4.044 4.044 4.183 -0.139 RESID 31 (S): C 173.554 173.554 173.480 0.074 RESID 31 (S): CA 60.529 60.529 59.450 1.079 RESID 31 (S): CB 62.268 62.268 62.290 -0.022 RESID 31 (S): H 7.997 7.997 7.758 0.239 RESID 32 (S): N 117.489 117.489 116.750 0.739 RESID 32 (S): HA 4.380 4.380 4.362 0.018 RESID 32 (S): C 173.550 173.550 174.481 -0.931 RESID 32 (S): CA 58.590 58.590 58.501 0.089 RESID 32 (S): CB 64.008 64.008 63.446 0.562 RESID 32 (S): H 8.081 8.081 8.047 0.034 RESID 33 (E): N 121.738 121.738 128.996 -7.258 RESID 33 (E): HA 5.131 5.131 5.139 -0.008 RESID 33 (E): C 175.317 175.317 175.901 -0.584 RESID 33 (E): CA 55.212 55.212 55.618 -0.406 RESID 33 (E): CB 32.596 32.596 30.327 2.269 RESID 33 (E): H 8.616 8.616 8.558 0.058 RESID 34 (I): N 124.389 124.389 124.953 -0.564 RESID 34 (I): HA 4.359 4.359 4.474 -0.115 RESID 34 (I): C 174.612 174.612 174.997 -0.385 RESID 34 (I): CA 60.266 60.266 59.478 0.788 RESID 34 (I): CB 40.906 40.906 39.853 1.052 RESID 34 (I): H 8.670 8.670 8.451 0.219 RESID 35 (H): N 125.683 125.683 124.514 1.169 RESID 35 (H): HA 5.597 5.597 4.861 0.736 RESID 35 (H): C 174.902 174.902 174.664 0.238 RESID 35 (H): CA 54.765 54.765 54.151 0.614 RESID 35 (H): CB 32.411 32.411 32.901 -0.490 RESID 35 (H): H 8.699 8.699 8.620 0.079 RESID 36 (F): N 119.920 119.920 120.999 -1.079 RESID 36 (F): HA 4.949 4.949 4.987 -0.038 RESID 36 (F): C 174.000 174.000 173.287 0.713 RESID 36 (F): CA 57.003 57.003 56.112 0.891 RESID 36 (F): CB 44.431 44.431 40.901 3.530 RESID 36 (F): H 9.103 9.103 8.158 0.945 RESID 37 (K): N 123.747 123.747 121.099 2.648 RESID 37 (K): HA 4.294 4.294 5.160 -0.866 RESID 37 (K): C 176.145 176.145 174.719 1.426 RESID 37 (K): CA 55.448 55.448 55.564 -0.116 RESID 37 (K): CB 33.467 33.467 34.273 -0.806 RESID 37 (K): H 8.787 8.787 8.360 0.427 RESID 38 (V): N 119.736 119.736 117.163 2.573 RESID 38 (V): HA 4.957 4.957 4.576 0.381 RESID 38 (V): C 174.245 174.245 174.232 0.013 RESID 38 (V): CA 58.935 58.935 59.032 -0.097 RESID 38 (V): CB 35.429 35.429 35.673 -0.244 RESID 38 (V): H 9.138 9.138 8.752 0.386 RESID 39 (K): N 122.359 122.359 120.710 1.649 RESID 39 (K): HA 3.837 3.837 4.508 -0.671 RESID 39 (K): C 179.383 179.383 177.830 1.553 RESID 39 (K): CA 56.814 56.814 55.965 0.849 RESID 39 (K): CB 30.576 30.576 33.905 -3.329 RESID 39 (K): H 8.611 8.611 8.369 0.242 RESID 40 (M): N 119.929 119.929 120.631 -0.702 RESID 40 (M): HA 4.103 4.103 4.300 -0.197 RESID 40 (M): C 176.546 176.546 177.263 -0.717 RESID 40 (M): CA 57.320 57.320 59.176 -1.856 RESID 40 (M): CB 30.903 30.903 32.566 -1.663 RESID 40 (M): H 8.562 8.562 9.208 -0.646 RESID 41 (T): N 100.263 100.263 109.042 -8.779 RESID 41 (T): HA 4.349 4.349 4.363 -0.014 RESID 41 (T): C 174.506 174.506 174.241 0.265 RESID 41 (T): CA 60.147 60.147 61.268 -1.121 RESID 41 (T): CB 68.836 68.836 68.283 0.553 RESID 41 (T): H 6.974 6.974 8.015 -1.041 RESID 42 (T): N 120.616 120.616 116.982 3.634 RESID 42 (T): HA 4.187 4.187 4.354 -0.167 RESID 42 (T): C 174.052 174.052 173.523 0.529 RESID 42 (T): CA 63.153 63.153 61.021 2.132 RESID 42 (T): CB 69.645 69.645 70.411 -0.766 RESID 42 (T): H 7.192 7.192 7.189 0.003 RESID 43 (H): N 126.236 126.236 122.142 4.094 RESID 43 (H): HA 4.411 4.411 4.527 -0.116 RESID 43 (H): C 178.431 178.431 176.513 1.918 RESID 43 (H): CA 57.366 57.366 56.018 1.348 RESID 43 (H): CB 30.155 30.155 30.614 -0.459 RESID 43 (H): H 8.807 8.807 8.526 0.281 RESID 44 (L): N 124.757 124.757 124.939 -0.182 RESID 44 (L): HA 3.983 3.983 4.149 -0.166 RESID 44 (L): C 177.051 177.051 177.922 -0.871 RESID 44 (L): CA 58.790 58.790 55.596 3.194 RESID 44 (L): CB 41.240 41.240 41.112 0.128 RESID 44 (L): H 9.349 9.349 9.009 0.340 RESID 45 (K): N 121.424 121.424 119.114 2.310 RESID 45 (K): HA 3.584 3.584 3.800 -0.216 RESID 45 (K): C 176.867 176.867 177.984 -1.117 RESID 45 (K): CA 60.662 60.662 59.321 1.341 RESID 45 (K): CB 33.389 33.389 31.086 2.303 RESID 45 (K): H 8.543 8.543 7.846 0.697 RESID 46 (K): N 114.033 114.033 118.531 -4.498 RESID 46 (K): HA 4.087 4.087 4.169 -0.082 RESID 46 (K): C 178.977 178.977 178.788 0.189 RESID 46 (K): CA 58.615 58.615 58.657 -0.042 RESID 46 (K): CB 31.643 31.643 31.961 -0.318 RESID 46 (K): H 7.517 7.517 7.572 -0.055 RESID 47 (L): N 121.871 121.871 121.588 0.283 RESID 47 (L): HA 3.660 3.660 3.788 -0.128 RESID 47 (L): C 177.575 177.575 178.093 -0.518 RESID 47 (L): CA 58.514 58.514 57.469 1.045 RESID 47 (L): CB 41.890 41.890 41.713 0.177 RESID 47 (L): H 6.739 6.739 7.302 -0.563 RESID 48 (K): N 118.246 118.246 119.157 -0.911 RESID 48 (K): HA 3.081 3.081 4.081 -1.000 RESID 48 (K): C 178.700 178.700 179.015 -0.315 RESID 48 (K): CA 59.712 59.712 60.350 -0.638 RESID 48 (K): CB 32.411 32.411 31.938 0.473 RESID 48 (K): H 7.556 7.556 8.233 -0.677 RESID 49 (E): N 118.092 118.092 117.444 0.648 RESID 49 (E): HA 3.973 3.973 3.875 0.098 RESID 49 (E): C 179.453 179.453 178.561 0.892 RESID 49 (E): CA 59.627 59.627 59.057 0.570 RESID 49 (E): CB 30.120 30.120 28.770 1.350 RESID 49 (E): H 8.500 8.500 8.127 0.373 RESID 50 (S): N 115.646 115.646 117.053 -1.407 RESID 50 (S): HA 4.260 4.260 4.155 0.105 RESID 50 (S): C 177.171 177.171 176.584 0.587 RESID 50 (S): CA 61.947 61.947 60.950 0.997 RESID 50 (S): CB 63.258 63.258 62.940 0.318 RESID 50 (S): H 7.966 7.966 7.735 0.231 RESID 51 (Y): N 122.610 122.610 119.687 2.923 RESID 51 (Y): HA 4.026 4.026 4.472 -0.446 RESID 51 (Y): C 177.374 177.374 177.255 0.119 RESID 51 (Y): CA 63.608 63.608 59.877 3.731 RESID 51 (Y): CB 38.618 38.618 37.478 1.140 RESID 51 (Y): H 8.833 8.833 8.021 0.812 RESID 52 (C): N 117.395 117.395 119.593 -2.198 RESID 52 (C): HA 3.915 3.915 3.739 0.176 RESID 52 (C): C 177.182 177.182 176.559 0.623 RESID 52 (C): CA 65.108 65.108 64.402 0.706 RESID 52 (C): CB 26.151 26.151 27.202 -1.051 RESID 52 (C): H 8.676 8.676 7.407 1.269 RESID 53 (Q): N 119.196 119.196 118.935 0.261 RESID 53 (Q): HA 4.109 4.109 3.985 0.124 RESID 53 (Q): C 179.105 179.105 178.165 0.940 RESID 53 (Q): CA 58.973 58.973 58.292 0.681 RESID 53 (Q): CB 28.211 28.211 27.968 0.243 RESID 53 (Q): H 8.322 8.322 8.059 0.263 RESID 54 (R): N 120.139 120.139 119.658 0.481 RESID 54 (R): HA 4.018 4.018 4.134 -0.116 RESID 54 (R): C 178.300 178.300 178.494 -0.194 RESID 54 (R): CA 58.552 58.552 58.286 0.266 RESID 54 (R): CB 29.669 29.669 29.827 -0.158 RESID 54 (R): H 8.011 8.011 7.730 0.281 RESID 55 (Q): N 114.160 114.160 116.378 -2.218 RESID 55 (Q): HA 4.251 4.251 4.352 -0.101 RESID 55 (Q): C 176.410 176.410 177.031 -0.621 RESID 55 (Q): CA 55.119 55.119 56.821 -1.702 RESID 55 (Q): CB 29.424 29.424 29.619 -0.195 RESID 55 (Q): H 7.806 7.806 7.675 0.131 RESID 56 (G): N 109.749 109.749 107.775 1.974 RESID 56 (G): C 174.908 174.908 174.113 0.795 RESID 56 (G): CA 46.658 46.658 45.327 1.331 RESID 56 (G): H 7.932 7.932 7.790 0.142 RESID 57 (V): N 111.990 111.990 116.453 -4.463 RESID 57 (V): HA 4.941 4.941 4.719 0.222 RESID 57 (V): CA 57.534 57.534 57.699 -0.165 RESID 57 (V): CB 32.697 32.697 33.398 -0.701 RESID 57 (V): H 7.651 7.651 7.553 0.098 RESID 58 (P): HA 4.528 4.528 4.645 -0.117 RESID 58 (P): C 179.169 179.169 177.556 1.613 RESID 58 (P): CA 62.211 62.211 62.182 0.028 RESID 58 (P): CB 32.543 32.543 32.692 -0.149 RESID 59 (M): N 124.522 124.522 119.306 5.216 RESID 59 (M): HA 4.703 4.703 4.192 0.511 RESID 59 (M): C 177.459 177.459 175.773 1.686 RESID 59 (M): CA 58.247 58.247 57.806 0.441 RESID 59 (M): CB 32.795 32.795 32.408 0.387 RESID 59 (M): H 9.002 9.002 8.547 0.455 RESID 60 (N): N 113.185 113.185 113.137 0.048 RESID 60 (N): HA 4.673 4.673 4.653 0.020 RESID 60 (N): C 175.674 175.674 176.104 -0.430 RESID 60 (N): CA 53.935 53.935 53.725 0.210 RESID 60 (N): CB 37.217 37.217 37.592 -0.375 RESID 60 (N): H 8.424 8.424 8.088 0.336 RESID 61 (S): N 113.092 113.092 114.483 -1.391 RESID 61 (S): HA 4.500 4.500 4.574 -0.074 RESID 61 (S): C 173.455 173.455 173.527 -0.072 RESID 61 (S): CA 59.609 59.609 60.269 -0.660 RESID 61 (S): CB 64.812 64.812 64.343 0.469 RESID 61 (S): H 7.931 7.931 7.754 0.177 RESID 62 (L): N 120.961 120.961 117.300 3.661 RESID 62 (L): HA 5.109 5.109 5.137 -0.028 RESID 62 (L): C 175.588 175.588 175.714 -0.126 RESID 62 (L): CA 53.575 53.575 53.094 0.481 RESID 62 (L): CB 46.262 46.262 44.733 1.529 RESID 62 (L): H 7.265 7.265 7.187 0.078 RESID 63 (R): N 120.142 120.142 119.845 0.297 RESID 63 (R): HA 4.668 4.668 4.408 0.260 RESID 63 (R): C 172.784 172.784 174.977 -2.193 RESID 63 (R): CA 54.488 54.488 54.662 -0.174 RESID 63 (R): CB 33.111 33.111 32.218 0.893 RESID 63 (R): H 8.993 8.993 8.998 -0.005 RESID 64 (F): N 122.537 122.537 123.153 -0.616 RESID 64 (F): HA 4.959 4.959 5.522 -0.563 RESID 64 (F): C 174.150 174.150 174.324 -0.174 RESID 64 (F): CA 56.347 56.347 54.777 1.570 RESID 64 (F): CB 40.762 40.762 39.216 1.546 RESID 64 (F): H 8.923 8.923 8.113 0.810 RESID 65 (L): N 124.212 124.212 119.864 4.348 RESID 65 (L): HA 5.290 5.290 5.720 -0.430 RESID 65 (L): C 175.903 175.903 174.416 1.487 RESID 65 (L): CA 53.729 53.729 53.329 0.400 RESID 65 (L): CB 46.385 46.385 46.243 0.142 RESID 65 (L): H 9.738 9.738 9.267 0.471 RESID 66 (F): N 119.384 119.384 121.334 -1.950 RESID 66 (F): HA 5.202 5.202 4.986 0.216 RESID 66 (F): C 175.017 175.017 174.761 0.256 RESID 66 (F): CA 56.291 56.291 57.352 -1.061 RESID 66 (F): CB 41.700 41.700 42.589 -0.889 RESID 66 (F): H 8.968 8.968 9.072 -0.104 RESID 67 (E): N 129.196 129.196 125.148 4.048 RESID 67 (E): HA 3.540 3.540 3.605 -0.065 RESID 67 (E): C 176.778 176.778 176.082 0.696 RESID 67 (E): CA 56.769 56.769 56.814 -0.045 RESID 67 (E): CB 26.897 26.897 27.345 -0.448 RESID 67 (E): H 9.381 9.381 8.758 0.623 RESID 68 (G): N 103.263 103.263 104.795 -1.532 RESID 68 (G): C 173.651 173.651 173.241 0.410 RESID 68 (G): CA 45.476 45.476 44.894 0.582 RESID 68 (G): H 8.858 8.858 8.268 0.590 RESID 69 (Q): N 120.732 120.732 119.112 1.620 RESID 69 (Q): HA 4.589 4.589 4.714 -0.125 RESID 69 (Q): C 175.204 175.204 174.750 0.454 RESID 69 (Q): CA 53.776 53.776 54.116 -0.340 RESID 69 (Q): CB 30.660 30.660 31.738 -1.078 RESID 69 (Q): H 7.996 7.996 8.071 -0.075 RESID 70 (R): N 125.102 125.102 124.619 0.483 RESID 70 (R): HA 4.395 4.395 4.794 -0.399 RESID 70 (R): C 177.004 177.004 175.532 1.472 RESID 70 (R): CA 57.305 57.305 55.591 1.714 RESID 70 (R): CB 30.511 30.511 31.008 -0.497 RESID 70 (R): H 8.823 8.823 8.803 0.020 RESID 71 (I): N 126.949 126.949 122.298 4.651 RESID 71 (I): HA 4.477 4.477 4.546 -0.069 RESID 71 (I): C 176.145 176.145 174.879 1.266 RESID 71 (I): CA 61.337 61.337 59.142 2.195 RESID 71 (I): CB 39.067 39.067 36.639 2.428 RESID 71 (I): H 9.020 9.020 8.558 0.462 RESID 72 (A): N 139.307 139.307 128.742 10.565 RESID 72 (A): HA 4.334 4.334 4.388 -0.054 RESID 72 (A): C 177.973 177.973 178.044 -0.071 RESID 72 (A): CA 50.785 50.785 50.281 0.504 RESID 72 (A): CB 18.407 18.407 20.561 -2.154 RESID 72 (A): H 10.910 10.910 7.855 3.055 RESID 73 (D): N 120.493 120.493 118.172 2.321 RESID 73 (D): HA 3.823 3.823 4.241 -0.418 RESID 73 (D): C 176.104 176.104 176.051 0.053 RESID 73 (D): CA 57.113 57.113 56.492 0.621 RESID 73 (D): CB 40.032 40.032 40.579 -0.547 RESID 73 (D): H 8.770 8.770 8.592 0.178 RESID 74 (N): N 109.526 109.526 115.740 -6.214 RESID 74 (N): HA 4.245 4.245 4.002 0.243 RESID 74 (N): C 176.050 176.050 174.284 1.766 RESID 74 (N): CA 52.073 52.073 52.429 -0.356 RESID 74 (N): CB 37.343 37.343 38.450 -1.107 RESID 74 (N): H 7.738 7.738 8.034 -0.296 RESID 75 (H): N 119.821 119.821 120.131 -0.310 RESID 75 (H): HA 4.908 4.908 4.543 0.365 RESID 75 (H): C 175.680 175.680 174.175 1.505 RESID 75 (H): CA 56.606 56.606 56.138 0.468 RESID 75 (H): CB 33.549 33.549 31.141 2.408 RESID 75 (H): H 7.149 7.149 7.465 -0.316 RESID 76 (T): N 108.304 108.304 114.311 -6.007 RESID 76 (T): HA 5.197 5.197 5.136 0.061 RESID 76 (T): CA 57.594 57.594 58.293 -0.699 RESID 76 (T): CB 70.033 70.033 70.594 -0.561 RESID 76 (T): H 7.303 7.303 8.312 -1.009 RESID 77 (P): HA 4.241 4.241 4.188 0.053 RESID 77 (P): C 178.445 178.445 178.070 0.375 RESID 77 (P): CA 65.724 65.724 65.245 0.479 RESID 77 (P): CB 32.479 32.479 32.002 0.477 RESID 78 (K): N 115.329 115.329 116.397 -1.068 RESID 78 (K): HA 3.956 3.956 4.047 -0.091 RESID 78 (K): C 179.328 179.328 178.782 0.546 RESID 78 (K): CA 59.012 59.012 59.162 -0.150 RESID 78 (K): CB 32.845 32.845 31.636 1.209 RESID 78 (K): H 8.073 8.073 7.696 0.377 RESID 79 (E): N 120.840 120.840 119.446 1.394 RESID 79 (E): HA 3.957 3.957 4.129 -0.172 RESID 79 (E): C 178.566 178.566 178.510 0.056 RESID 79 (E): CA 58.790 58.790 58.320 0.470 RESID 79 (E): CB 30.290 30.290 29.307 0.983 RESID 79 (E): H 7.978 7.978 7.579 0.399 RESID 80 (L): N 115.072 115.072 117.471 -2.399 RESID 80 (L): HA 4.222 4.222 4.312 -0.090 RESID 80 (L): C 176.602 176.602 177.520 -0.918 RESID 80 (L): CA 54.613 54.613 55.203 -0.590 RESID 80 (L): CB 42.453 42.453 42.163 0.290 RESID 80 (L): H 7.486 7.486 7.961 -0.475 RESID 81 (G): N 108.019 108.019 106.666 1.353 RESID 81 (G): C 175.390 175.390 174.154 1.236 RESID 81 (G): CA 46.622 46.622 45.049 1.573 RESID 81 (G): H 7.644 7.644 7.324 0.320 RESID 82 (M): N 117.606 117.606 118.412 -0.806 RESID 82 (M): HA 4.185 4.185 4.921 -0.736 RESID 82 (M): C 174.482 174.482 175.246 -0.764 RESID 82 (M): CA 57.019 57.019 54.940 2.079 RESID 82 (M): CB 34.089 34.089 35.605 -1.516 RESID 82 (M): H 7.628 7.628 8.144 -0.516 RESID 83 (E): N 120.980 120.980 118.111 2.869 RESID 83 (E): HA 4.457 4.457 4.793 -0.336 RESID 83 (E): C 174.297 174.297 175.602 -1.305 RESID 83 (E): CA 53.875 53.875 54.093 -0.218 RESID 83 (E): CB 33.937 33.937 32.506 1.431 RESID 83 (E): H 9.314 9.314 8.313 1.001 RESID 84 (E): N 119.063 119.063 120.690 -1.627 RESID 84 (E): HA 4.199 4.199 4.183 0.016 RESID 84 (E): C 177.527 177.527 176.668 0.859 RESID 84 (E): CA 58.549 58.549 56.448 2.101 RESID 84 (E): CB 29.993 29.993 29.796 0.198 RESID 84 (E): H 8.341 8.341 8.407 -0.066 RESID 85 (E): N 118.840 118.840 119.682 -0.842 RESID 85 (E): HA 3.645 3.645 3.847 -0.202 RESID 85 (E): C 175.047 175.047 174.968 0.079 RESID 85 (E): CA 58.846 58.846 58.119 0.727 RESID 85 (E): CB 26.691 26.691 29.089 -2.398 RESID 85 (E): H 9.357 9.357 9.177 0.180 RESID 86 (D): N 120.217 120.217 118.787 1.430 RESID 86 (D): HA 4.880 4.880 4.644 0.236 RESID 86 (D): C 174.417 174.417 175.198 -0.781 RESID 86 (D): CA 55.822 55.822 55.652 0.170 RESID 86 (D): CB 41.926 41.926 42.485 -0.559 RESID 86 (D): H 8.155 8.155 7.563 0.592 RESID 87 (V): N 116.641 116.641 119.894 -3.253 RESID 87 (V): HA 4.924 4.924 5.100 -0.176 RESID 87 (V): C 176.064 176.064 174.590 1.474 RESID 87 (V): CA 61.311 61.311 60.301 1.010 RESID 87 (V): CB 35.067 35.067 35.303 -0.236 RESID 87 (V): H 8.191 8.191 8.295 -0.104 RESID 88 (I): N 127.353 127.353 126.662 0.691 RESID 88 (I): HA 4.845 4.845 4.630 0.215 RESID 88 (I): C 174.967 174.967 173.943 1.024 RESID 88 (I): CA 59.381 59.381 59.631 -0.250 RESID 88 (I): CB 40.984 40.984 41.028 -0.044 RESID 88 (I): H 9.165 9.165 8.931 0.234 RESID 89 (E): N 125.851 125.851 123.399 2.452 RESID 89 (E): HA 4.820 4.820 4.656 0.164 RESID 89 (E): C 175.262 175.262 174.820 0.442 RESID 89 (E): CA 55.158 55.158 54.882 0.276 RESID 89 (E): CB 33.359 33.359 32.021 1.338 RESID 89 (E): H 8.858 8.858 8.736 0.122 RESID 90 (V): N 119.735 119.735 125.808 -6.073 RESID 90 (V): HA 4.817 4.817 5.366 -0.549 RESID 90 (V): C 174.870 174.870 174.597 0.273 RESID 90 (V): CA 59.412 59.412 60.438 -1.026 RESID 90 (V): CB 34.031 34.031 34.686 -0.655 RESID 90 (V): H 7.770 7.770 8.108 -0.338 RESID 91 (Y): N 124.243 124.243 123.376 0.867 RESID 91 (Y): HA 4.621 4.621 4.805 -0.184 RESID 91 (Y): C 174.588 174.588 174.724 -0.136 RESID 91 (Y): CA 56.018 56.018 56.976 -0.958 RESID 91 (Y): CB 42.641 42.641 42.515 0.126 RESID 91 (Y): H 8.540 8.540 9.035 -0.495 RESID 92 (Q): N 120.784 120.784 119.462 1.322 RESID 92 (Q): HA 4.529 4.529 4.705 -0.176 RESID 92 (Q): C 176.679 176.679 175.678 1.001 RESID 92 (Q): CA 56.135 56.135 55.197 0.938 RESID 92 (Q): CB 29.342 29.342 30.973 -1.631 RESID 92 (Q): H 8.726 8.726 8.821 -0.095 RESID 93 (E): N 125.131 125.131 122.325 2.806 RESID 93 (E): HA 4.364 4.364 4.591 -0.227 RESID 93 (E): C 176.244 176.244 176.553 -0.309 RESID 93 (E): CA 56.111 56.111 55.699 0.412 RESID 93 (E): CB 30.517 30.517 30.578 -0.060 RESID 93 (E): H 8.419 8.419 9.014 -0.595 RESID 94 (Q): N 122.912 122.912 120.755 2.157 RESID 94 (Q): HA 4.439 4.439 4.256 0.183 RESID 94 (Q): C 176.135 176.135 176.303 -0.168 RESID 94 (Q): CA 55.585 55.585 56.627 -1.042 RESID 94 (Q): CB 29.513 29.513 29.296 0.217 RESID 94 (Q): H 8.780 8.780 8.082 0.698 RESID 95 (T): N 116.094 116.094 112.578 3.516 RESID 95 (T): HA 4.294 4.294 4.544 -0.250 RESID 95 (T): C 175.136 175.136 173.747 1.389 RESID 95 (T): CA 61.971 61.971 61.466 0.505 RESID 95 (T): CB 69.829 69.829 69.015 0.814 RESID 95 (T): H 8.392 8.392 8.101 0.291 RESID 96 (G): N 111.858 111.858 114.475 -2.617 RESID 96 (G): C 173.704 173.704 174.942 -1.238 RESID 96 (G): CA 45.424 45.424 45.082 0.342 RESID 96 (G): H 8.508 8.508 8.690 -0.182 N HA C CA CB H RESID 3 (D): 4.389 -0.032 0.369 -0.037 0.222 -0.278 RESID 4 (Q): 2.362 -0.258 1.455 -0.010 0.450 -0.023 RESID 5 (E): 1.326 -0.398 1.372 0.791 -1.466 0.436 RESID 6 (A): 2.278 -0.278 1.749 0.825 -1.160 0.078 RESID 7 (K): 0.183 -0.548 ----- -0.720 -1.741 -0.395 RESID 8 (P): ----- -0.356 1.370 0.420 -0.861 ----- RESID 9 (S): 2.899 -0.179 1.105 0.382 -0.154 0.435 RESID 10 (T): -0.213 -0.212 2.977 -0.473 0.460 -0.123 RESID 11 (E): 2.350 -0.318 1.308 0.876 -1.475 0.371 RESID 12 (D): 0.493 -0.466 1.203 1.187 -0.717 0.284 RESID 13 (L): 4.424 -0.801 2.824 1.350 -2.786 -0.195 RESID 14 (G): 1.748 ----- 0.617 0.386 ----- 0.120 RESID 15 (D): -1.598 -0.061 0.468 -0.157 -0.214 0.087 RESID 16 (K): -1.094 -0.186 -0.131 1.417 -3.805 0.087 RESID 17 (K): 0.554 0.039 0.972 -0.606 -0.221 -0.183 RESID 18 (E): 3.692 -0.375 1.771 1.223 -0.774 0.257 RESID 19 (G): 2.486 ----- -0.251 0.408 ----- -0.059 RESID 20 (E): 3.680 0.218 0.047 -0.427 3.362 -0.491 RESID 21 (Y): 4.372 -0.296 1.528 1.283 1.222 1.066 RESID 22 (I): 1.259 0.088 -0.921 0.432 0.493 0.101 RESID 23 (K): 4.780 0.219 0.183 0.152 -1.007 0.340 RESID 24 (L): 2.490 -0.162 1.413 -1.055 -0.396 0.275 RESID 25 (K): 0.343 -0.002 0.001 1.512 -1.552 0.184 RESID 26 (V): -0.923 0.403 2.042 0.969 -3.278 0.491 RESID 27 (I): 1.888 0.599 0.457 1.653 2.699 0.736 RESID 28 (G): 0.873 ----- -0.129 -0.109 ----- 0.271 RESID 29 (Q): 2.789 -0.159 -0.882 -0.032 -0.201 -0.087 RESID 30 (D): 1.802 -0.165 0.304 -0.215 -1.257 0.189 RESID 31 (S): -2.651 -0.139 0.074 1.079 -0.022 0.239 RESID 32 (S): 0.739 0.018 -0.931 0.089 0.562 0.034 RESID 33 (E): -7.258 -0.008 -0.584 -0.406 2.269 0.058 RESID 34 (I): -0.564 -0.115 -0.385 0.788 1.052 0.219 RESID 35 (H): 1.169 0.736 0.238 0.614 -0.490 0.079 RESID 36 (F): -1.079 -0.038 0.713 0.891 3.530 0.945 RESID 37 (K): 2.648 -0.866 1.426 -0.116 -0.806 0.427 RESID 38 (V): 2.573 0.381 0.013 -0.097 -0.244 0.386 RESID 39 (K): 1.649 -0.671 1.553 0.849 -3.329 0.242 RESID 40 (M): -0.702 -0.197 -0.717 -1.856 -1.663 -0.646 RESID 41 (T): -8.779 -0.014 0.265 -1.121 0.553 -1.041 RESID 42 (T): 3.634 -0.167 0.529 2.132 -0.766 0.003 RESID 43 (H): 4.094 -0.116 1.918 1.348 -0.459 0.281 RESID 44 (L): -0.182 -0.166 -0.871 3.194 0.128 0.340 RESID 45 (K): 2.310 -0.216 -1.117 1.341 2.303 0.697 RESID 46 (K): -4.498 -0.082 0.189 -0.042 -0.318 -0.055 RESID 47 (L): 0.283 -0.128 -0.518 1.045 0.177 -0.563 RESID 48 (K): -0.911 -1.000 -0.315 -0.638 0.473 -0.677 RESID 49 (E): 0.648 0.098 0.892 0.570 1.350 0.373 RESID 50 (S): -1.407 0.105 0.587 0.997 0.318 0.231 RESID 51 (Y): 2.923 -0.446 0.119 3.731 1.140 0.812 RESID 52 (C): -2.198 0.176 0.623 0.706 -1.051 1.269 RESID 53 (Q): 0.261 0.124 0.940 0.681 0.243 0.263 RESID 54 (R): 0.481 -0.116 -0.194 0.266 -0.158 0.281 RESID 55 (Q): -2.218 -0.101 -0.621 -1.702 -0.195 0.131 RESID 56 (G): 1.974 ----- 0.795 1.331 ----- 0.142 RESID 57 (V): -4.463 0.222 ----- -0.165 -0.701 0.098 RESID 58 (P): ----- -0.117 1.613 0.028 -0.149 ----- RESID 59 (M): 5.216 0.511 1.686 0.441 0.387 0.455 RESID 60 (N): 0.048 0.020 -0.430 0.210 -0.375 0.336 RESID 61 (S): -1.391 -0.074 -0.072 -0.660 0.469 0.177 RESID 62 (L): 3.661 -0.028 -0.126 0.481 1.529 0.078 RESID 63 (R): 0.297 0.260 -2.193 -0.174 0.893 -0.005 RESID 64 (F): -0.616 -0.563 -0.174 1.570 1.546 0.810 RESID 65 (L): 4.348 -0.430 1.487 0.400 0.142 0.471 RESID 66 (F): -1.950 0.216 0.256 -1.061 -0.889 -0.104 RESID 67 (E): 4.048 -0.065 0.696 -0.045 -0.448 0.623 RESID 68 (G): -1.532 ----- 0.410 0.582 ----- 0.590 RESID 69 (Q): 1.620 -0.125 0.454 -0.340 -1.078 -0.075 RESID 70 (R): 0.483 -0.399 1.472 1.714 -0.497 0.020 RESID 71 (I): 4.651 -0.069 1.266 2.195 2.428 0.462 RESID 72 (A): 10.565 -0.054 -0.071 0.504 -2.154 3.055 RESID 73 (D): 2.321 -0.418 0.053 0.621 -0.547 0.178 RESID 74 (N): -6.214 0.243 1.766 -0.356 -1.107 -0.296 RESID 75 (H): -0.310 0.365 1.505 0.468 2.408 -0.316 RESID 76 (T): -6.007 0.061 ----- -0.699 -0.561 -1.009 RESID 77 (P): ----- 0.053 0.375 0.479 0.477 ----- RESID 78 (K): -1.068 -0.091 0.546 -0.150 1.209 0.377 RESID 79 (E): 1.394 -0.172 0.056 0.470 0.983 0.399 RESID 80 (L): -2.399 -0.090 -0.918 -0.590 0.290 -0.475 RESID 81 (G): 1.353 ----- 1.236 1.573 ----- 0.320 RESID 82 (M): -0.806 -0.736 -0.764 2.079 -1.516 -0.516 RESID 83 (E): 2.869 -0.336 -1.305 -0.218 1.431 1.001 RESID 84 (E): -1.627 0.016 0.859 2.101 0.198 -0.066 RESID 85 (E): -0.842 -0.202 0.079 0.727 -2.398 0.180 RESID 86 (D): 1.430 0.236 -0.781 0.170 -0.559 0.592 RESID 87 (V): -3.253 -0.176 1.474 1.010 -0.236 -0.104 RESID 88 (I): 0.691 0.215 1.024 -0.250 -0.044 0.234 RESID 89 (E): 2.452 0.164 0.442 0.276 1.338 0.122 RESID 90 (V): -6.073 -0.549 0.273 -1.026 -0.655 -0.338 RESID 91 (Y): 0.867 -0.184 -0.136 -0.958 0.126 -0.495 RESID 92 (Q): 1.322 -0.176 1.001 0.938 -1.631 -0.095 RESID 93 (E): 2.806 -0.227 -0.309 0.412 -0.060 -0.595 RESID 94 (Q): 2.157 0.183 -0.168 -1.042 0.217 0.698 RESID 95 (T): 3.516 -0.250 1.389 0.505 0.814 0.291 RESID 96 (G): -2.617 ----- -1.238 0.342 ----- -0.182 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 92 Average Difference: -0.665 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 102 Average Difference: 0.092 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 92 Average Difference: -0.440 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 95 Average Difference: -0.401 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 88 Average Difference: 0.078 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 92 Average Difference: -0.159 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 117.448 -1.081 RESID 2 (S): HA 4.458 4.458 4.182 0.276 RESID 2 (S): C 174.579 174.579 175.336 -0.757 RESID 2 (S): CA 58.539 58.539 60.763 -2.224 RESID 2 (S): CB 63.940 63.940 63.093 0.847 RESID 2 (S): H 8.127 8.127 8.165 -0.038 RESID 3 (D): N 122.355 122.355 119.083 3.272 RESID 3 (D): HA 4.566 4.566 4.745 -0.179 RESID 3 (D): C 176.445 176.445 175.377 1.068 RESID 3 (D): CA 54.819 54.819 54.367 0.452 RESID 3 (D): CB 40.939 40.939 41.327 -0.388 RESID 3 (D): H 8.360 8.360 8.231 0.129 RESID 4 (Q): N 119.955 119.955 118.912 1.043 RESID 4 (Q): HA 4.262 4.262 4.372 -0.110 RESID 4 (Q): C 176.138 176.138 175.244 0.894 RESID 4 (Q): CA 55.933 55.933 55.007 0.926 RESID 4 (Q): CB 29.411 29.411 28.421 0.990 RESID 4 (Q): H 8.250 8.250 8.144 0.106 RESID 5 (E): N 121.392 121.392 118.944 2.448 RESID 5 (E): HA 4.203 4.203 4.206 -0.003 RESID 5 (E): C 176.137 176.137 175.721 0.416 RESID 5 (E): CA 56.480 56.480 55.793 0.687 RESID 5 (E): CB 30.261 30.261 30.584 -0.323 RESID 5 (E): H 8.292 8.292 7.944 0.348 RESID 6 (A): N 125.339 125.339 124.815 0.524 RESID 6 (A): HA 4.261 4.261 4.622 -0.361 RESID 6 (A): C 177.348 177.348 176.716 0.632 RESID 6 (A): CA 52.319 52.319 51.538 0.781 RESID 6 (A): CB 19.120 19.120 19.911 -0.791 RESID 6 (A): H 8.253 8.253 8.484 -0.231 RESID 7 (K): N 122.299 122.299 123.114 -0.815 RESID 7 (K): HA 4.573 4.573 4.805 -0.232 RESID 7 (K): CA 54.062 54.062 53.372 0.690 RESID 7 (K): CB 32.588 32.588 33.650 -1.062 RESID 7 (K): H 8.302 8.302 8.886 -0.584 RESID 8 (P): HA 4.425 4.425 4.674 -0.249 RESID 8 (P): C 177.020 177.020 176.848 0.172 RESID 8 (P): CA 63.029 63.029 62.479 0.550 RESID 8 (P): CB 32.158 32.158 32.708 -0.550 RESID 9 (S): N 116.888 116.888 119.849 -2.961 RESID 9 (S): HA 4.479 4.479 4.461 0.018 RESID 9 (S): C 174.261 174.261 174.847 -0.586 RESID 9 (S): CA 58.299 58.299 58.056 0.243 RESID 9 (S): CB 63.848 63.848 63.957 -0.109 RESID 9 (S): H 8.596 8.596 8.620 -0.024 RESID 10 (T): N 115.838 115.838 114.299 1.539 RESID 10 (T): HA 4.334 4.334 4.534 -0.200 RESID 10 (T): C 176.158 176.158 174.437 1.721 RESID 10 (T): CA 61.966 61.966 61.882 0.084 RESID 10 (T): CB 69.581 69.581 68.876 0.705 RESID 10 (T): H 8.247 8.247 8.368 -0.121 RESID 11 (E): N 122.975 122.975 121.083 1.892 RESID 11 (E): HA 4.237 4.237 4.516 -0.279 RESID 11 (E): C 175.920 175.920 175.333 0.587 RESID 11 (E): CA 56.779 56.779 55.993 0.786 RESID 11 (E): CB 29.869 29.869 30.837 -0.969 RESID 11 (E): H 8.355 8.355 7.833 0.522 RESID 12 (D): N 122.117 122.117 118.804 3.313 RESID 12 (D): HA 4.562 4.562 4.993 -0.431 RESID 12 (D): C 176.402 176.402 175.759 0.643 RESID 12 (D): CA 54.224 54.224 53.925 0.299 RESID 12 (D): CB 41.161 41.161 41.953 -0.792 RESID 12 (D): H 8.411 8.411 8.425 -0.014 RESID 13 (L): N 123.695 123.695 115.057 8.638 RESID 13 (L): HA 4.306 4.306 4.724 -0.418 RESID 13 (L): C 178.231 178.231 177.124 1.107 RESID 13 (L): CA 55.384 55.384 53.687 1.697 RESID 13 (L): CB 42.132 42.132 41.823 0.309 RESID 13 (L): H 8.391 8.391 7.457 0.934 RESID 14 (G): N 108.928 108.928 109.231 -0.303 RESID 14 (G): C 174.014 174.014 173.571 0.443 RESID 14 (G): CA 45.600 45.600 45.425 0.175 RESID 14 (G): H 8.456 8.456 8.622 -0.166 RESID 15 (D): N 120.427 120.427 119.778 0.649 RESID 15 (D): HA 4.544 4.544 4.727 -0.183 RESID 15 (D): C 176.810 176.810 175.527 1.283 RESID 15 (D): CA 54.389 54.389 52.933 1.456 RESID 15 (D): CB 41.153 41.153 42.179 -1.026 RESID 15 (D): H 8.207 8.207 7.371 0.836 RESID 16 (K): N 121.257 121.257 124.349 -3.092 RESID 16 (K): HA 4.269 4.269 4.503 -0.234 RESID 16 (K): C 176.470 176.470 176.111 0.359 RESID 16 (K): CA 56.579 56.579 54.067 2.512 RESID 16 (K): CB 29.470 29.470 33.682 -4.212 RESID 16 (K): H 8.302 8.302 8.316 -0.014 RESID 17 (K): N 122.205 122.205 121.463 0.742 RESID 17 (K): HA 4.267 4.267 4.099 0.168 RESID 17 (K): C 176.837 176.837 176.929 -0.092 RESID 17 (K): CA 56.177 56.177 57.451 -1.274 RESID 17 (K): CB 32.684 32.684 32.957 -0.273 RESID 17 (K): H 8.383 8.383 8.352 0.031 RESID 18 (E): N 121.859 121.859 124.078 -2.219 RESID 18 (E): HA 4.252 4.252 4.496 -0.244 RESID 18 (E): C 176.964 176.964 175.358 1.606 RESID 18 (E): CA 57.094 57.094 55.990 1.103 RESID 18 (E): CB 30.261 30.261 31.224 -0.964 RESID 18 (E): H 8.497 8.497 8.419 0.078 RESID 19 (G): N 109.716 109.716 108.145 1.571 RESID 19 (G): C 173.520 173.520 173.481 0.039 RESID 19 (G): CA 45.386 45.386 45.054 0.332 RESID 19 (G): H 8.447 8.447 8.584 -0.137 RESID 20 (E): N 119.640 119.640 118.808 0.832 RESID 20 (E): HA 4.255 4.255 3.873 0.382 RESID 20 (E): C 175.453 175.453 174.636 0.817 RESID 20 (E): CA 56.726 56.726 57.156 -0.430 RESID 20 (E): CB 30.806 30.806 27.832 2.974 RESID 20 (E): H 8.227 8.227 8.702 -0.475 RESID 21 (Y): N 119.301 119.301 112.905 6.396 RESID 21 (Y): HA 5.083 5.083 5.376 -0.293 RESID 21 (Y): C 175.805 175.805 174.268 1.537 RESID 21 (Y): CA 57.427 57.427 55.021 2.406 RESID 21 (Y): CB 41.620 41.620 40.994 0.626 RESID 21 (Y): H 8.367 8.367 6.934 1.433 RESID 22 (I): N 116.642 116.642 114.070 2.572 RESID 22 (I): HA 4.787 4.787 4.739 0.048 RESID 22 (I): C 173.467 173.467 174.222 -0.755 RESID 22 (I): CA 59.685 59.685 59.098 0.587 RESID 22 (I): CB 42.383 42.383 41.420 0.963 RESID 22 (I): H 9.151 9.151 8.850 0.301 RESID 23 (K): N 124.306 124.306 119.685 4.621 RESID 23 (K): HA 5.289 5.289 5.272 0.017 RESID 23 (K): C 175.553 175.553 175.503 0.050 RESID 23 (K): CA 55.629 55.629 55.220 0.409 RESID 23 (K): CB 33.744 33.744 34.413 -0.670 RESID 23 (K): H 8.623 8.623 8.341 0.282 RESID 24 (L): N 124.177 124.177 121.361 2.816 RESID 24 (L): HA 4.974 4.974 5.185 -0.211 RESID 24 (L): C 175.910 175.910 174.632 1.278 RESID 24 (L): CA 52.835 52.835 53.964 -1.129 RESID 24 (L): CB 46.661 46.661 47.259 -0.598 RESID 24 (L): H 8.940 8.940 8.863 0.077 RESID 25 (K): N 120.635 120.635 120.003 0.632 RESID 25 (K): HA 4.714 4.714 4.734 -0.020 RESID 25 (K): C 174.125 174.125 174.113 0.012 RESID 25 (K): CA 55.122 55.122 53.645 1.478 RESID 25 (K): CB 34.919 34.919 36.525 -1.606 RESID 25 (K): H 8.621 8.621 8.388 0.233 RESID 26 (V): N 124.130 124.130 124.609 -0.479 RESID 26 (V): HA 5.043 5.043 4.710 0.333 RESID 26 (V): C 176.195 176.195 174.144 2.051 RESID 26 (V): CA 61.193 61.193 60.211 0.982 RESID 26 (V): CB 32.270 32.270 35.683 -3.413 RESID 26 (V): H 9.113 9.113 8.619 0.494 RESID 27 (I): N 128.245 128.245 126.115 2.130 RESID 27 (I): HA 5.012 5.012 4.416 0.596 RESID 27 (I): C 175.976 175.976 175.319 0.657 RESID 27 (I): CA 59.910 59.910 58.215 1.695 RESID 27 (I): CB 39.851 39.851 36.828 3.023 RESID 27 (I): H 9.063 9.063 8.268 0.795 RESID 28 (G): N 113.332 113.332 112.848 0.484 RESID 28 (G): C 175.505 175.505 175.499 0.006 RESID 28 (G): CA 43.958 43.958 44.260 -0.302 RESID 28 (G): H 8.485 8.485 8.176 0.309 RESID 29 (Q): N 120.493 120.493 118.162 2.331 RESID 29 (Q): HA 4.113 4.113 4.043 0.070 RESID 29 (Q): C 176.003 176.003 177.093 -1.090 RESID 29 (Q): CA 57.808 57.808 57.662 0.146 RESID 29 (Q): CB 28.735 28.735 28.646 0.089 RESID 29 (Q): H 8.768 8.768 8.890 -0.122 RESID 30 (D): N 118.342 118.342 118.327 0.015 RESID 30 (D): HA 4.537 4.537 4.726 -0.189 RESID 30 (D): C 176.461 176.461 175.813 0.648 RESID 30 (D): CA 53.271 53.271 53.278 -0.007 RESID 30 (D): CB 39.867 39.867 41.193 -1.326 RESID 30 (D): H 8.335 8.335 7.873 0.462 RESID 31 (S): N 111.069 111.069 112.811 -1.742 RESID 31 (S): HA 4.044 4.044 4.185 -0.141 RESID 31 (S): C 173.554 173.554 173.604 -0.050 RESID 31 (S): CA 60.529 60.529 59.316 1.213 RESID 31 (S): CB 62.268 62.268 61.582 0.686 RESID 31 (S): H 7.997 7.997 7.997 0.000 RESID 32 (S): N 117.489 117.489 115.287 2.202 RESID 32 (S): HA 4.380 4.380 4.423 -0.043 RESID 32 (S): C 173.550 173.550 174.697 -1.147 RESID 32 (S): CA 58.590 58.590 58.270 0.320 RESID 32 (S): CB 64.008 64.008 62.866 1.142 RESID 32 (S): H 8.081 8.081 8.168 -0.087 RESID 33 (E): N 121.738 121.738 127.664 -5.926 RESID 33 (E): HA 5.131 5.131 5.232 -0.101 RESID 33 (E): C 175.317 175.317 176.046 -0.729 RESID 33 (E): CA 55.212 55.212 55.806 -0.594 RESID 33 (E): CB 32.596 32.596 29.967 2.629 RESID 33 (E): H 8.616 8.616 8.077 0.539 RESID 34 (I): N 124.389 124.389 124.964 -0.575 RESID 34 (I): HA 4.359 4.359 4.484 -0.125 RESID 34 (I): C 174.612 174.612 175.105 -0.493 RESID 34 (I): CA 60.266 60.266 59.379 0.887 RESID 34 (I): CB 40.906 40.906 39.789 1.117 RESID 34 (I): H 8.670 8.670 8.345 0.325 RESID 35 (H): N 125.683 125.683 124.685 0.998 RESID 35 (H): HA 5.597 5.597 4.897 0.700 RESID 35 (H): C 174.902 174.902 174.316 0.586 RESID 35 (H): CA 54.765 54.765 54.212 0.553 RESID 35 (H): CB 32.411 32.411 32.342 0.069 RESID 35 (H): H 8.699 8.699 8.645 0.054 RESID 36 (F): N 119.920 119.920 119.638 0.282 RESID 36 (F): HA 4.949 4.949 5.060 -0.111 RESID 36 (F): C 174.000 174.000 173.626 0.374 RESID 36 (F): CA 57.003 57.003 56.026 0.977 RESID 36 (F): CB 44.431 44.431 41.270 3.161 RESID 36 (F): H 9.103 9.103 8.053 1.050 RESID 37 (K): N 123.747 123.747 120.588 3.159 RESID 37 (K): HA 4.294 4.294 5.139 -0.845 RESID 37 (K): C 176.145 176.145 175.228 0.917 RESID 37 (K): CA 55.448 55.448 55.470 -0.022 RESID 37 (K): CB 33.467 33.467 34.429 -0.962 RESID 37 (K): H 8.787 8.787 8.440 0.347 RESID 38 (V): N 119.736 119.736 117.811 1.925 RESID 38 (V): HA 4.957 4.957 5.178 -0.221 RESID 38 (V): C 174.245 174.245 174.914 -0.669 RESID 38 (V): CA 58.935 58.935 59.240 -0.305 RESID 38 (V): CB 35.429 35.429 35.785 -0.356 RESID 38 (V): H 9.138 9.138 9.028 0.110 RESID 39 (K): N 122.359 122.359 122.322 0.037 RESID 39 (K): HA 3.837 3.837 4.519 -0.682 RESID 39 (K): C 179.383 179.383 177.299 2.084 RESID 39 (K): CA 56.814 56.814 56.684 0.130 RESID 39 (K): CB 30.576 30.576 33.127 -2.551 RESID 39 (K): H 8.611 8.611 8.097 0.514 RESID 40 (M): N 119.929 119.929 117.364 2.565 RESID 40 (M): HA 4.103 4.103 4.507 -0.404 RESID 40 (M): C 176.546 176.546 177.510 -0.964 RESID 40 (M): CA 57.320 57.320 58.265 -0.945 RESID 40 (M): CB 30.903 30.903 33.401 -2.498 RESID 40 (M): H 8.562 8.562 9.056 -0.494 RESID 41 (T): N 100.263 100.263 110.226 -9.963 RESID 41 (T): HA 4.349 4.349 4.332 0.017 RESID 41 (T): C 174.506 174.506 173.878 0.628 RESID 41 (T): CA 60.147 60.147 60.998 -0.851 RESID 41 (T): CB 68.836 68.836 68.637 0.199 RESID 41 (T): H 6.974 6.974 8.050 -1.076 RESID 42 (T): N 120.616 120.616 115.409 5.207 RESID 42 (T): HA 4.187 4.187 4.368 -0.181 RESID 42 (T): C 174.052 174.052 173.255 0.797 RESID 42 (T): CA 63.153 63.153 60.411 2.742 RESID 42 (T): CB 69.645 69.645 71.114 -1.469 RESID 42 (T): H 7.192 7.192 7.303 -0.111 RESID 43 (H): N 126.236 126.236 121.615 4.621 RESID 43 (H): HA 4.411 4.411 4.600 -0.189 RESID 43 (H): C 178.431 178.431 176.596 1.835 RESID 43 (H): CA 57.366 57.366 55.868 1.498 RESID 43 (H): CB 30.155 30.155 30.764 -0.609 RESID 43 (H): H 8.807 8.807 8.520 0.287 RESID 44 (L): N 124.757 124.757 124.555 0.202 RESID 44 (L): HA 3.983 3.983 4.112 -0.129 RESID 44 (L): C 177.051 177.051 177.994 -0.943 RESID 44 (L): CA 58.790 58.790 55.929 2.861 RESID 44 (L): CB 41.240 41.240 41.076 0.164 RESID 44 (L): H 9.349 9.349 9.012 0.337 RESID 45 (K): N 121.424 121.424 119.119 2.305 RESID 45 (K): HA 3.584 3.584 3.953 -0.369 RESID 45 (K): C 176.867 176.867 178.209 -1.342 RESID 45 (K): CA 60.662 60.662 59.205 1.457 RESID 45 (K): CB 33.389 33.389 31.192 2.197 RESID 45 (K): H 8.543 8.543 7.659 0.884 RESID 46 (K): N 114.033 114.033 118.888 -4.855 RESID 46 (K): HA 4.087 4.087 4.167 -0.080 RESID 46 (K): C 178.977 178.977 178.542 0.435 RESID 46 (K): CA 58.615 58.615 58.843 -0.228 RESID 46 (K): CB 31.643 31.643 31.746 -0.103 RESID 46 (K): H 7.517 7.517 7.551 -0.034 RESID 47 (L): N 121.871 121.871 121.217 0.654 RESID 47 (L): HA 3.660 3.660 3.751 -0.091 RESID 47 (L): C 177.575 177.575 178.317 -0.742 RESID 47 (L): CA 58.514 58.514 57.593 0.921 RESID 47 (L): CB 41.890 41.890 41.630 0.260 RESID 47 (L): H 6.739 6.739 7.316 -0.577 RESID 48 (K): N 118.246 118.246 119.201 -0.955 RESID 48 (K): HA 3.081 3.081 4.111 -1.030 RESID 48 (K): C 178.700 178.700 179.111 -0.411 RESID 48 (K): CA 59.712 59.712 60.261 -0.549 RESID 48 (K): CB 32.411 32.411 32.029 0.382 RESID 48 (K): H 7.556 7.556 8.161 -0.605 RESID 49 (E): N 118.092 118.092 117.934 0.158 RESID 49 (E): HA 3.973 3.973 3.894 0.079 RESID 49 (E): C 179.453 179.453 178.711 0.742 RESID 49 (E): CA 59.627 59.627 59.185 0.442 RESID 49 (E): CB 30.120 30.120 28.809 1.310 RESID 49 (E): H 8.500 8.500 8.552 -0.052 RESID 50 (S): N 115.646 115.646 117.042 -1.396 RESID 50 (S): HA 4.260 4.260 4.176 0.084 RESID 50 (S): C 177.171 177.171 176.621 0.550 RESID 50 (S): CA 61.947 61.947 62.199 -0.252 RESID 50 (S): CB 63.258 63.258 63.218 0.040 RESID 50 (S): H 7.966 7.966 7.816 0.150 RESID 51 (Y): N 122.610 122.610 120.336 2.274 RESID 51 (Y): HA 4.026 4.026 4.431 -0.405 RESID 51 (Y): C 177.374 177.374 176.996 0.378 RESID 51 (Y): CA 63.608 63.608 59.930 3.678 RESID 51 (Y): CB 38.618 38.618 37.574 1.044 RESID 51 (Y): H 8.833 8.833 8.160 0.673 RESID 52 (C): N 117.395 117.395 119.637 -2.242 RESID 52 (C): HA 3.915 3.915 3.722 0.193 RESID 52 (C): C 177.182 177.182 176.599 0.583 RESID 52 (C): CA 65.108 65.108 64.476 0.632 RESID 52 (C): CB 26.151 26.151 27.124 -0.973 RESID 52 (C): H 8.676 8.676 7.648 1.028 RESID 53 (Q): N 119.196 119.196 118.845 0.351 RESID 53 (Q): HA 4.109 4.109 3.986 0.123 RESID 53 (Q): C 179.105 179.105 178.177 0.928 RESID 53 (Q): CA 58.973 58.973 58.314 0.659 RESID 53 (Q): CB 28.211 28.211 27.994 0.217 RESID 53 (Q): H 8.322 8.322 7.991 0.331 RESID 54 (R): N 120.139 120.139 119.646 0.493 RESID 54 (R): HA 4.018 4.018 4.131 -0.113 RESID 54 (R): C 178.300 178.300 178.532 -0.232 RESID 54 (R): CA 58.552 58.552 58.276 0.276 RESID 54 (R): CB 29.669 29.669 29.781 -0.112 RESID 54 (R): H 8.011 8.011 7.697 0.314 RESID 55 (Q): N 114.160 114.160 116.410 -2.250 RESID 55 (Q): HA 4.251 4.251 4.340 -0.089 RESID 55 (Q): C 176.410 176.410 177.045 -0.635 RESID 55 (Q): CA 55.119 55.119 56.847 -1.728 RESID 55 (Q): CB 29.424 29.424 29.519 -0.095 RESID 55 (Q): H 7.806 7.806 7.733 0.073 RESID 56 (G): N 109.749 109.749 107.718 2.031 RESID 56 (G): C 174.908 174.908 174.057 0.851 RESID 56 (G): CA 46.658 46.658 45.329 1.329 RESID 56 (G): H 7.932 7.932 7.765 0.167 RESID 57 (V): N 111.990 111.990 116.456 -4.466 RESID 57 (V): HA 4.941 4.941 4.668 0.273 RESID 57 (V): CA 57.534 57.534 57.887 -0.353 RESID 57 (V): CB 32.697 32.697 33.623 -0.926 RESID 57 (V): H 7.651 7.651 7.559 0.092 RESID 58 (P): HA 4.528 4.528 4.497 0.031 RESID 58 (P): C 179.169 179.169 178.109 1.060 RESID 58 (P): CA 62.211 62.211 62.834 -0.623 RESID 58 (P): CB 32.543 32.543 32.547 -0.004 RESID 59 (M): N 124.522 124.522 118.253 6.269 RESID 59 (M): HA 4.703 4.703 4.296 0.407 RESID 59 (M): C 177.459 177.459 175.823 1.636 RESID 59 (M): CA 58.247 58.247 57.944 0.303 RESID 59 (M): CB 32.795 32.795 32.253 0.542 RESID 59 (M): H 9.002 9.002 8.737 0.265 RESID 60 (N): N 113.185 113.185 112.466 0.719 RESID 60 (N): HA 4.673 4.673 4.622 0.051 RESID 60 (N): C 175.674 175.674 175.847 -0.173 RESID 60 (N): CA 53.935 53.935 53.881 0.054 RESID 60 (N): CB 37.217 37.217 38.344 -1.127 RESID 60 (N): H 8.424 8.424 8.066 0.358 RESID 61 (S): N 113.092 113.092 115.112 -2.020 RESID 61 (S): HA 4.500 4.500 4.498 0.002 RESID 61 (S): C 173.455 173.455 173.186 0.269 RESID 61 (S): CA 59.609 59.609 60.168 -0.559 RESID 61 (S): CB 64.812 64.812 64.405 0.407 RESID 61 (S): H 7.931 7.931 7.963 -0.032 RESID 62 (L): N 120.961 120.961 115.593 5.368 RESID 62 (L): HA 5.109 5.109 4.932 0.177 RESID 62 (L): C 175.588 175.588 175.680 -0.092 RESID 62 (L): CA 53.575 53.575 52.767 0.809 RESID 62 (L): CB 46.262 46.262 44.965 1.297 RESID 62 (L): H 7.265 7.265 7.053 0.212 RESID 63 (R): N 120.142 120.142 120.104 0.038 RESID 63 (R): HA 4.668 4.668 4.418 0.250 RESID 63 (R): C 172.784 172.784 175.101 -2.317 RESID 63 (R): CA 54.488 54.488 54.621 -0.133 RESID 63 (R): CB 33.111 33.111 31.778 1.333 RESID 63 (R): H 8.993 8.993 8.888 0.105 RESID 64 (F): N 122.537 122.537 123.407 -0.870 RESID 64 (F): HA 4.959 4.959 5.408 -0.449 RESID 64 (F): C 174.150 174.150 174.382 -0.232 RESID 64 (F): CA 56.347 56.347 54.710 1.637 RESID 64 (F): CB 40.762 40.762 39.136 1.626 RESID 64 (F): H 8.923 8.923 8.125 0.798 RESID 65 (L): N 124.212 124.212 120.016 4.196 RESID 65 (L): HA 5.290 5.290 5.746 -0.456 RESID 65 (L): C 175.903 175.903 174.422 1.481 RESID 65 (L): CA 53.729 53.729 53.482 0.247 RESID 65 (L): CB 46.385 46.385 46.289 0.095 RESID 65 (L): H 9.738 9.738 9.195 0.543 RESID 66 (F): N 119.384 119.384 121.425 -2.041 RESID 66 (F): HA 5.202 5.202 4.988 0.214 RESID 66 (F): C 175.017 175.017 174.757 0.260 RESID 66 (F): CA 56.291 56.291 57.332 -1.041 RESID 66 (F): CB 41.700 41.700 42.716 -1.016 RESID 66 (F): H 8.968 8.968 9.042 -0.074 RESID 67 (E): N 129.196 129.196 124.741 4.455 RESID 67 (E): HA 3.540 3.540 3.597 -0.057 RESID 67 (E): C 176.778 176.778 176.147 0.631 RESID 67 (E): CA 56.769 56.769 56.813 -0.044 RESID 67 (E): CB 26.897 26.897 27.380 -0.483 RESID 67 (E): H 9.381 9.381 8.727 0.654 RESID 68 (G): N 103.263 103.263 105.139 -1.876 RESID 68 (G): C 173.651 173.651 173.184 0.467 RESID 68 (G): CA 45.476 45.476 44.926 0.550 RESID 68 (G): H 8.858 8.858 8.279 0.579 RESID 69 (Q): N 120.732 120.732 118.655 2.077 RESID 69 (Q): HA 4.589 4.589 4.708 -0.119 RESID 69 (Q): C 175.204 175.204 174.640 0.564 RESID 69 (Q): CA 53.776 53.776 54.141 -0.365 RESID 69 (Q): CB 30.660 30.660 31.929 -1.269 RESID 69 (Q): H 7.996 7.996 8.046 -0.050 RESID 70 (R): N 125.102 125.102 124.519 0.583 RESID 70 (R): HA 4.395 4.395 4.839 -0.444 RESID 70 (R): C 177.004 177.004 175.554 1.450 RESID 70 (R): CA 57.305 57.305 55.502 1.803 RESID 70 (R): CB 30.511 30.511 31.056 -0.545 RESID 70 (R): H 8.823 8.823 8.777 0.046 RESID 71 (I): N 126.949 126.949 122.677 4.272 RESID 71 (I): HA 4.477 4.477 4.459 0.018 RESID 71 (I): C 176.145 176.145 175.315 0.830 RESID 71 (I): CA 61.337 61.337 59.175 2.162 RESID 71 (I): CB 39.067 39.067 36.192 2.875 RESID 71 (I): H 9.020 9.020 8.799 0.221 RESID 72 (A): N 139.307 139.307 129.966 9.341 RESID 72 (A): HA 4.334 4.334 4.378 -0.044 RESID 72 (A): C 177.973 177.973 178.315 -0.342 RESID 72 (A): CA 50.785 50.785 49.909 0.876 RESID 72 (A): CB 18.407 18.407 20.672 -2.265 RESID 72 (A): H 10.910 10.910 7.802 3.108 RESID 73 (D): N 120.493 120.493 120.136 0.357 RESID 73 (D): HA 3.823 3.823 4.249 -0.426 RESID 73 (D): C 176.104 176.104 176.307 -0.203 RESID 73 (D): CA 57.113 57.113 57.077 0.036 RESID 73 (D): CB 40.032 40.032 40.749 -0.717 RESID 73 (D): H 8.770 8.770 8.764 0.006 RESID 74 (N): N 109.526 109.526 114.522 -4.996 RESID 74 (N): HA 4.245 4.245 3.918 0.327 RESID 74 (N): C 176.050 176.050 174.227 1.823 RESID 74 (N): CA 52.073 52.073 52.556 -0.483 RESID 74 (N): CB 37.343 37.343 38.822 -1.480 RESID 74 (N): H 7.738 7.738 8.146 -0.408 RESID 75 (H): N 119.821 119.821 120.683 -0.862 RESID 75 (H): HA 4.908 4.908 4.549 0.359 RESID 75 (H): C 175.680 175.680 174.280 1.400 RESID 75 (H): CA 56.606 56.606 56.065 0.541 RESID 75 (H): CB 33.549 33.549 31.208 2.341 RESID 75 (H): H 7.149 7.149 7.601 -0.452 RESID 76 (T): N 108.304 108.304 114.698 -6.394 RESID 76 (T): HA 5.197 5.197 5.147 0.050 RESID 76 (T): CA 57.594 57.594 58.319 -0.725 RESID 76 (T): CB 70.033 70.033 70.409 -0.376 RESID 76 (T): H 7.303 7.303 8.350 -1.047 RESID 77 (P): HA 4.241 4.241 4.156 0.085 RESID 77 (P): C 178.445 178.445 178.011 0.434 RESID 77 (P): CA 65.724 65.724 65.362 0.362 RESID 77 (P): CB 32.479 32.479 31.904 0.575 RESID 78 (K): N 115.329 115.329 115.918 -0.589 RESID 78 (K): HA 3.956 3.956 4.040 -0.084 RESID 78 (K): C 179.328 179.328 178.732 0.596 RESID 78 (K): CA 59.012 59.012 59.160 -0.148 RESID 78 (K): CB 32.845 32.845 31.611 1.234 RESID 78 (K): H 8.073 8.073 7.581 0.492 RESID 79 (E): N 120.840 120.840 119.382 1.458 RESID 79 (E): HA 3.957 3.957 4.141 -0.184 RESID 79 (E): C 178.566 178.566 178.466 0.100 RESID 79 (E): CA 58.790 58.790 58.194 0.596 RESID 79 (E): CB 30.290 30.290 29.330 0.960 RESID 79 (E): H 7.978 7.978 7.477 0.501 RESID 80 (L): N 115.072 115.072 117.528 -2.456 RESID 80 (L): HA 4.222 4.222 4.353 -0.131 RESID 80 (L): C 176.602 176.602 177.490 -0.888 RESID 80 (L): CA 54.613 54.613 55.057 -0.444 RESID 80 (L): CB 42.453 42.453 42.006 0.447 RESID 80 (L): H 7.486 7.486 8.053 -0.567 RESID 81 (G): N 108.019 108.019 106.769 1.250 RESID 81 (G): C 175.390 175.390 174.321 1.069 RESID 81 (G): CA 46.622 46.622 45.239 1.383 RESID 81 (G): H 7.644 7.644 7.380 0.264 RESID 82 (M): N 117.606 117.606 118.531 -0.925 RESID 82 (M): HA 4.185 4.185 5.084 -0.899 RESID 82 (M): C 174.482 174.482 175.258 -0.776 RESID 82 (M): CA 57.019 57.019 55.035 1.984 RESID 82 (M): CB 34.089 34.089 35.460 -1.371 RESID 82 (M): H 7.628 7.628 8.090 -0.462 RESID 83 (E): N 120.980 120.980 117.505 3.475 RESID 83 (E): HA 4.457 4.457 4.763 -0.306 RESID 83 (E): C 174.297 174.297 175.306 -1.009 RESID 83 (E): CA 53.875 53.875 54.283 -0.408 RESID 83 (E): CB 33.937 33.937 32.353 1.584 RESID 83 (E): H 9.314 9.314 8.095 1.219 RESID 84 (E): N 119.063 119.063 120.444 -1.381 RESID 84 (E): HA 4.199 4.199 4.192 0.007 RESID 84 (E): C 177.527 177.527 176.608 0.919 RESID 84 (E): CA 58.549 58.549 56.967 1.582 RESID 84 (E): CB 29.993 29.993 29.543 0.450 RESID 84 (E): H 8.341 8.341 8.500 -0.159 RESID 85 (E): N 118.840 118.840 119.095 -0.255 RESID 85 (E): HA 3.645 3.645 3.884 -0.239 RESID 85 (E): C 175.047 175.047 175.573 -0.526 RESID 85 (E): CA 58.846 58.846 58.284 0.562 RESID 85 (E): CB 26.691 26.691 28.970 -2.279 RESID 85 (E): H 9.357 9.357 9.104 0.253 RESID 86 (D): N 120.217 120.217 119.818 0.399 RESID 86 (D): HA 4.880 4.880 4.538 0.342 RESID 86 (D): C 174.417 174.417 174.836 -0.419 RESID 86 (D): CA 55.822 55.822 55.398 0.424 RESID 86 (D): CB 41.926 41.926 42.108 -0.182 RESID 86 (D): H 8.155 8.155 7.636 0.519 RESID 87 (V): N 116.641 116.641 120.319 -3.678 RESID 87 (V): HA 4.924 4.924 5.036 -0.112 RESID 87 (V): C 176.064 176.064 174.555 1.509 RESID 87 (V): CA 61.311 61.311 60.414 0.897 RESID 87 (V): CB 35.067 35.067 35.250 -0.183 RESID 87 (V): H 8.191 8.191 8.280 -0.089 RESID 88 (I): N 127.353 127.353 126.869 0.484 RESID 88 (I): HA 4.845 4.845 4.643 0.202 RESID 88 (I): C 174.967 174.967 173.938 1.029 RESID 88 (I): CA 59.381 59.381 59.678 -0.297 RESID 88 (I): CB 40.984 40.984 41.002 -0.018 RESID 88 (I): H 9.165 9.165 9.052 0.113 RESID 89 (E): N 125.851 125.851 123.344 2.507 RESID 89 (E): HA 4.820 4.820 4.691 0.129 RESID 89 (E): C 175.262 175.262 174.836 0.426 RESID 89 (E): CA 55.158 55.158 54.593 0.565 RESID 89 (E): CB 33.359 33.359 32.309 1.050 RESID 89 (E): H 8.858 8.858 8.537 0.321 RESID 90 (V): N 119.735 119.735 125.698 -5.963 RESID 90 (V): HA 4.817 4.817 5.271 -0.454 RESID 90 (V): C 174.870 174.870 174.264 0.606 RESID 90 (V): CA 59.412 59.412 60.547 -1.135 RESID 90 (V): CB 34.031 34.031 34.577 -0.546 RESID 90 (V): H 7.770 7.770 8.092 -0.322 RESID 91 (Y): N 124.243 124.243 124.168 0.075 RESID 91 (Y): HA 4.621 4.621 4.754 -0.133 RESID 91 (Y): C 174.588 174.588 174.534 0.054 RESID 91 (Y): CA 56.018 56.018 56.989 -0.971 RESID 91 (Y): CB 42.641 42.641 41.828 0.813 RESID 91 (Y): H 8.540 8.540 9.269 -0.729 RESID 92 (Q): N 120.784 120.784 119.432 1.352 RESID 92 (Q): HA 4.529 4.529 4.682 -0.153 RESID 92 (Q): C 176.679 176.679 175.905 0.774 RESID 92 (Q): CA 56.135 56.135 55.423 0.711 RESID 92 (Q): CB 29.342 29.342 30.813 -1.471 RESID 92 (Q): H 8.726 8.726 8.839 -0.113 RESID 93 (E): N 125.131 125.131 122.932 2.199 RESID 93 (E): HA 4.364 4.364 4.614 -0.250 RESID 93 (E): C 176.244 176.244 176.408 -0.164 RESID 93 (E): CA 56.111 56.111 55.892 0.220 RESID 93 (E): CB 30.517 30.517 30.543 -0.026 RESID 93 (E): H 8.419 8.419 9.049 -0.630 RESID 94 (Q): N 122.912 122.912 120.199 2.713 RESID 94 (Q): HA 4.439 4.439 4.318 0.121 RESID 94 (Q): C 176.135 176.135 176.567 -0.432 RESID 94 (Q): CA 55.585 55.585 56.365 -0.780 RESID 94 (Q): CB 29.513 29.513 29.230 0.283 RESID 94 (Q): H 8.780 8.780 8.130 0.650 RESID 95 (T): N 116.094 116.094 111.192 4.902 RESID 95 (T): HA 4.294 4.294 4.822 -0.528 RESID 95 (T): C 175.136 175.136 172.827 2.309 RESID 95 (T): CA 61.971 61.971 61.840 0.131 RESID 95 (T): CB 69.829 69.829 70.626 -0.797 RESID 95 (T): H 8.392 8.392 8.669 -0.277 RESID 96 (G): N 111.858 111.858 109.967 1.891 RESID 96 (G): C 173.704 173.704 174.319 -0.615 RESID 96 (G): CA 45.424 45.424 45.077 0.347 RESID 96 (G): H 8.508 8.508 9.325 -0.817 N HA C CA CB H RESID 3 (D): 3.272 -0.179 1.068 0.452 -0.388 0.129 RESID 4 (Q): 1.043 -0.110 0.894 0.926 0.990 0.106 RESID 5 (E): 2.448 -0.003 0.416 0.687 -0.323 0.348 RESID 6 (A): 0.524 -0.361 0.632 0.781 -0.791 -0.231 RESID 7 (K): -0.815 -0.232 ----- 0.690 -1.062 -0.584 RESID 8 (P): ----- -0.249 0.172 0.550 -0.550 ----- RESID 9 (S): -2.961 0.018 -0.586 0.243 -0.109 -0.024 RESID 10 (T): 1.539 -0.200 1.721 0.084 0.705 -0.121 RESID 11 (E): 1.892 -0.279 0.587 0.786 -0.969 0.522 RESID 12 (D): 3.313 -0.431 0.643 0.299 -0.792 -0.014 RESID 13 (L): 8.638 -0.418 1.107 1.697 0.309 0.934 RESID 14 (G): -0.303 ----- 0.443 0.175 ----- -0.166 RESID 15 (D): 0.649 -0.183 1.283 1.456 -1.026 0.836 RESID 16 (K): -3.092 -0.234 0.359 2.512 -4.212 -0.014 RESID 17 (K): 0.742 0.168 -0.092 -1.274 -0.273 0.031 RESID 18 (E): -2.219 -0.244 1.606 1.103 -0.964 0.078 RESID 19 (G): 1.571 ----- 0.039 0.332 ----- -0.137 RESID 20 (E): 0.832 0.382 0.817 -0.430 2.974 -0.475 RESID 21 (Y): 6.396 -0.293 1.537 2.406 0.626 1.433 RESID 22 (I): 2.572 0.048 -0.755 0.587 0.963 0.301 RESID 23 (K): 4.621 0.017 0.050 0.409 -0.670 0.282 RESID 24 (L): 2.816 -0.211 1.278 -1.129 -0.598 0.077 RESID 25 (K): 0.632 -0.020 0.012 1.478 -1.606 0.233 RESID 26 (V): -0.479 0.333 2.051 0.982 -3.413 0.494 RESID 27 (I): 2.130 0.596 0.657 1.695 3.023 0.795 RESID 28 (G): 0.484 ----- 0.006 -0.302 ----- 0.309 RESID 29 (Q): 2.331 0.070 -1.090 0.146 0.089 -0.122 RESID 30 (D): 0.015 -0.189 0.648 -0.007 -1.326 0.462 RESID 31 (S): -1.742 -0.141 -0.050 1.213 0.686 0.000 RESID 32 (S): 2.202 -0.043 -1.147 0.320 1.142 -0.087 RESID 33 (E): -5.926 -0.101 -0.729 -0.594 2.629 0.539 RESID 34 (I): -0.575 -0.125 -0.493 0.887 1.117 0.325 RESID 35 (H): 0.998 0.700 0.586 0.553 0.069 0.054 RESID 36 (F): 0.282 -0.111 0.374 0.977 3.161 1.050 RESID 37 (K): 3.159 -0.845 0.917 -0.022 -0.962 0.347 RESID 38 (V): 1.925 -0.221 -0.669 -0.305 -0.356 0.110 RESID 39 (K): 0.037 -0.682 2.084 0.130 -2.551 0.514 RESID 40 (M): 2.565 -0.404 -0.964 -0.945 -2.498 -0.494 RESID 41 (T): -9.963 0.017 0.628 -0.851 0.199 -1.076 RESID 42 (T): 5.207 -0.181 0.797 2.742 -1.469 -0.111 RESID 43 (H): 4.621 -0.189 1.835 1.498 -0.609 0.287 RESID 44 (L): 0.202 -0.129 -0.943 2.861 0.164 0.337 RESID 45 (K): 2.305 -0.369 -1.342 1.457 2.197 0.884 RESID 46 (K): -4.855 -0.080 0.435 -0.228 -0.103 -0.034 RESID 47 (L): 0.654 -0.091 -0.742 0.921 0.260 -0.577 RESID 48 (K): -0.955 -1.030 -0.411 -0.549 0.382 -0.605 RESID 49 (E): 0.158 0.079 0.742 0.442 1.310 -0.052 RESID 50 (S): -1.396 0.084 0.550 -0.252 0.040 0.150 RESID 51 (Y): 2.274 -0.405 0.378 3.678 1.044 0.673 RESID 52 (C): -2.242 0.193 0.583 0.632 -0.973 1.028 RESID 53 (Q): 0.351 0.123 0.928 0.659 0.217 0.331 RESID 54 (R): 0.493 -0.113 -0.232 0.276 -0.112 0.314 RESID 55 (Q): -2.250 -0.089 -0.635 -1.728 -0.095 0.073 RESID 56 (G): 2.031 ----- 0.851 1.329 ----- 0.167 RESID 57 (V): -4.466 0.273 ----- -0.353 -0.926 0.092 RESID 58 (P): ----- 0.031 1.060 -0.623 -0.004 ----- RESID 59 (M): 6.269 0.407 1.636 0.303 0.542 0.265 RESID 60 (N): 0.719 0.051 -0.173 0.054 -1.127 0.358 RESID 61 (S): -2.020 0.002 0.269 -0.559 0.407 -0.032 RESID 62 (L): 5.368 0.177 -0.092 0.809 1.297 0.212 RESID 63 (R): 0.038 0.250 -2.317 -0.133 1.333 0.105 RESID 64 (F): -0.870 -0.449 -0.232 1.637 1.626 0.798 RESID 65 (L): 4.196 -0.456 1.481 0.247 0.095 0.543 RESID 66 (F): -2.041 0.214 0.260 -1.041 -1.016 -0.074 RESID 67 (E): 4.455 -0.057 0.631 -0.044 -0.483 0.654 RESID 68 (G): -1.876 ----- 0.467 0.550 ----- 0.579 RESID 69 (Q): 2.077 -0.119 0.564 -0.365 -1.269 -0.050 RESID 70 (R): 0.583 -0.444 1.450 1.803 -0.545 0.046 RESID 71 (I): 4.272 0.018 0.830 2.162 2.875 0.221 RESID 72 (A): 9.341 -0.044 -0.342 0.876 -2.265 3.108 RESID 73 (D): 0.357 -0.426 -0.203 0.036 -0.717 0.006 RESID 74 (N): -4.996 0.327 1.823 -0.483 -1.480 -0.408 RESID 75 (H): -0.862 0.359 1.400 0.541 2.341 -0.452 RESID 76 (T): -6.394 0.050 ----- -0.725 -0.376 -1.047 RESID 77 (P): ----- 0.085 0.434 0.362 0.575 ----- RESID 78 (K): -0.589 -0.084 0.596 -0.148 1.234 0.492 RESID 79 (E): 1.458 -0.184 0.100 0.596 0.960 0.501 RESID 80 (L): -2.456 -0.131 -0.888 -0.444 0.447 -0.567 RESID 81 (G): 1.250 ----- 1.069 1.383 ----- 0.264 RESID 82 (M): -0.925 -0.899 -0.776 1.984 -1.371 -0.462 RESID 83 (E): 3.475 -0.306 -1.009 -0.408 1.584 1.219 RESID 84 (E): -1.381 0.007 0.919 1.582 0.450 -0.159 RESID 85 (E): -0.255 -0.239 -0.526 0.562 -2.279 0.253 RESID 86 (D): 0.399 0.342 -0.419 0.424 -0.182 0.519 RESID 87 (V): -3.678 -0.112 1.509 0.897 -0.183 -0.089 RESID 88 (I): 0.484 0.202 1.029 -0.297 -0.018 0.113 RESID 89 (E): 2.507 0.129 0.426 0.565 1.050 0.321 RESID 90 (V): -5.963 -0.454 0.606 -1.135 -0.546 -0.322 RESID 91 (Y): 0.075 -0.133 0.054 -0.971 0.813 -0.729 RESID 92 (Q): 1.352 -0.153 0.774 0.711 -1.471 -0.113 RESID 93 (E): 2.199 -0.250 -0.164 0.220 -0.026 -0.630 RESID 94 (Q): 2.713 0.121 -0.432 -0.780 0.283 0.650 RESID 95 (T): 4.902 -0.528 2.309 0.131 -0.797 -0.277 RESID 96 (G): 1.891 ----- -0.615 0.347 ----- -0.817 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 92 Average Difference: -0.638 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 102 Average Difference: 0.089 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 92 Average Difference: -0.343 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 95 Average Difference: -0.426 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 88 Average Difference: 0.032 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 92 Average Difference: -0.160 +/- 0.565 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 114.643 1.724 RESID 2 (S): HA 4.458 4.458 4.646 -0.188 RESID 2 (S): C 174.579 174.579 174.208 0.371 RESID 2 (S): CA 58.539 58.539 58.131 0.408 RESID 2 (S): CB 63.940 63.940 64.360 -0.420 RESID 2 (S): H 8.127 8.127 7.990 0.137 RESID 3 (D): N 122.355 122.355 120.522 1.833 RESID 3 (D): HA 4.566 4.566 4.691 -0.125 RESID 3 (D): C 176.445 176.445 176.824 -0.379 RESID 3 (D): CA 54.819 54.819 54.338 0.481 RESID 3 (D): CB 40.939 40.939 40.782 0.157 RESID 3 (D): H 8.360 8.360 8.290 0.070 RESID 4 (Q): N 119.955 119.955 117.451 2.504 RESID 4 (Q): HA 4.262 4.262 4.176 0.086 RESID 4 (Q): C 176.138 176.138 176.166 -0.028 RESID 4 (Q): CA 55.933 55.933 56.425 -0.492 RESID 4 (Q): CB 29.411 29.411 28.808 0.603 RESID 4 (Q): H 8.250 8.250 8.204 0.046 RESID 5 (E): N 121.392 121.392 120.425 0.967 RESID 5 (E): HA 4.203 4.203 4.460 -0.257 RESID 5 (E): C 176.137 176.137 175.301 0.836 RESID 5 (E): CA 56.480 56.480 55.294 1.185 RESID 5 (E): CB 30.261 30.261 30.618 -0.357 RESID 5 (E): H 8.292 8.292 7.789 0.503 RESID 6 (A): N 125.339 125.339 125.710 -0.371 RESID 6 (A): HA 4.261 4.261 4.394 -0.133 RESID 6 (A): C 177.348 177.348 177.075 0.273 RESID 6 (A): CA 52.319 52.319 51.984 0.334 RESID 6 (A): CB 19.120 19.120 18.826 0.294 RESID 6 (A): H 8.253 8.253 8.274 -0.021 RESID 7 (K): N 122.299 122.299 125.713 -3.414 RESID 7 (K): HA 4.573 4.573 4.627 -0.054 RESID 7 (K): CA 54.062 54.062 54.513 -0.451 RESID 7 (K): CB 32.588 32.588 33.120 -0.532 RESID 7 (K): H 8.302 8.302 8.220 0.082 RESID 8 (P): HA 4.425 4.425 4.463 -0.038 RESID 8 (P): C 177.020 177.020 176.821 0.199 RESID 8 (P): CA 63.029 63.029 63.438 -0.409 RESID 8 (P): CB 32.158 32.158 32.151 0.007 RESID 9 (S): N 116.888 116.888 117.434 -0.546 RESID 9 (S): HA 4.479 4.479 4.627 -0.148 RESID 9 (S): C 174.261 174.261 174.499 -0.238 RESID 9 (S): CA 58.299 58.299 57.169 1.130 RESID 9 (S): CB 63.848 63.848 63.894 -0.046 RESID 9 (S): H 8.596 8.596 7.769 0.827 RESID 10 (T): N 115.838 115.838 116.948 -1.110 RESID 10 (T): HA 4.334 4.334 4.142 0.192 RESID 10 (T): C 176.158 176.158 174.890 1.268 RESID 10 (T): CA 61.966 61.966 62.376 -0.410 RESID 10 (T): CB 69.581 69.581 69.620 -0.039 RESID 10 (T): H 8.247 8.247 8.537 -0.290 RESID 11 (E): N 122.975 122.975 122.784 0.191 RESID 11 (E): HA 4.237 4.237 4.084 0.153 RESID 11 (E): C 175.920 175.920 175.464 0.456 RESID 11 (E): CA 56.779 56.779 57.271 -0.492 RESID 11 (E): CB 29.869 29.869 29.173 0.696 RESID 11 (E): H 8.355 8.355 8.511 -0.156 RESID 12 (D): N 122.117 122.117 123.565 -1.448 RESID 12 (D): HA 4.562 4.562 5.025 -0.463 RESID 12 (D): C 176.402 176.402 175.078 1.324 RESID 12 (D): CA 54.224 54.224 53.629 0.595 RESID 12 (D): CB 41.161 41.161 43.292 -2.131 RESID 12 (D): H 8.411 8.411 8.305 0.106 RESID 13 (L): N 123.695 123.695 117.771 5.924 RESID 13 (L): HA 4.306 4.306 4.684 -0.378 RESID 13 (L): C 178.231 178.231 175.380 2.851 RESID 13 (L): CA 55.384 55.384 54.776 0.608 RESID 13 (L): CB 42.132 42.132 43.416 -1.284 RESID 13 (L): H 8.391 8.391 8.067 0.324 RESID 14 (G): N 108.928 108.928 107.144 1.784 RESID 14 (G): C 174.014 174.014 173.133 0.881 RESID 14 (G): CA 45.600 45.600 44.999 0.601 RESID 14 (G): H 8.456 8.456 8.656 -0.200 RESID 15 (D): N 120.427 120.427 120.752 -0.325 RESID 15 (D): HA 4.544 4.544 4.695 -0.151 RESID 15 (D): C 176.810 176.810 176.458 0.352 RESID 15 (D): CA 54.389 54.389 53.627 0.762 RESID 15 (D): CB 41.153 41.153 41.400 -0.247 RESID 15 (D): H 8.207 8.207 8.306 -0.099 RESID 16 (K): N 121.257 121.257 119.902 1.355 RESID 16 (K): HA 4.269 4.269 4.484 -0.215 RESID 16 (K): C 176.470 176.470 176.336 0.134 RESID 16 (K): CA 56.579 56.579 54.960 1.619 RESID 16 (K): CB 29.470 29.470 33.206 -3.736 RESID 16 (K): H 8.302 8.302 7.598 0.704 RESID 17 (K): N 122.205 122.205 121.517 0.688 RESID 17 (K): HA 4.267 4.267 4.413 -0.146 RESID 17 (K): C 176.837 176.837 176.008 0.829 RESID 17 (K): CA 56.177 56.177 56.092 0.085 RESID 17 (K): CB 32.684 32.684 33.403 -0.719 RESID 17 (K): H 8.383 8.383 8.365 0.018 RESID 18 (E): N 121.859 121.859 116.053 5.806 RESID 18 (E): HA 4.252 4.252 4.389 -0.137 RESID 18 (E): C 176.964 176.964 175.163 1.801 RESID 18 (E): CA 57.094 57.094 55.837 1.257 RESID 18 (E): CB 30.261 30.261 31.458 -1.197 RESID 18 (E): H 8.497 8.497 8.521 -0.024 RESID 19 (G): N 109.716 109.716 108.082 1.634 RESID 19 (G): C 173.520 173.520 174.257 -0.737 RESID 19 (G): CA 45.386 45.386 45.389 -0.003 RESID 19 (G): H 8.447 8.447 8.607 -0.160 RESID 20 (E): N 119.640 119.640 118.197 1.443 RESID 20 (E): HA 4.255 4.255 3.919 0.336 RESID 20 (E): C 175.453 175.453 175.218 0.235 RESID 20 (E): CA 56.726 56.726 57.501 -0.775 RESID 20 (E): CB 30.806 30.806 27.899 2.907 RESID 20 (E): H 8.227 8.227 8.725 -0.498 RESID 21 (Y): N 119.301 119.301 114.609 4.692 RESID 21 (Y): HA 5.083 5.083 4.668 0.415 RESID 21 (Y): C 175.805 175.805 174.295 1.510 RESID 21 (Y): CA 57.427 57.427 56.163 1.264 RESID 21 (Y): CB 41.620 41.620 40.469 1.151 RESID 21 (Y): H 8.367 8.367 7.109 1.258 RESID 22 (I): N 116.642 116.642 114.970 1.672 RESID 22 (I): HA 4.787 4.787 4.864 -0.077 RESID 22 (I): C 173.467 173.467 174.179 -0.712 RESID 22 (I): CA 59.685 59.685 59.465 0.220 RESID 22 (I): CB 42.383 42.383 41.954 0.429 RESID 22 (I): H 9.151 9.151 9.198 -0.047 RESID 23 (K): N 124.306 124.306 119.691 4.615 RESID 23 (K): HA 5.289 5.289 5.228 0.061 RESID 23 (K): C 175.553 175.553 175.400 0.153 RESID 23 (K): CA 55.629 55.629 55.308 0.321 RESID 23 (K): CB 33.744 33.744 35.012 -1.268 RESID 23 (K): H 8.623 8.623 8.288 0.335 RESID 24 (L): N 124.177 124.177 121.736 2.441 RESID 24 (L): HA 4.974 4.974 5.182 -0.208 RESID 24 (L): C 175.910 175.910 174.419 1.491 RESID 24 (L): CA 52.835 52.835 53.852 -1.017 RESID 24 (L): CB 46.661 46.661 46.962 -0.300 RESID 24 (L): H 8.940 8.940 8.917 0.023 RESID 25 (K): N 120.635 120.635 120.421 0.214 RESID 25 (K): HA 4.714 4.714 4.734 -0.020 RESID 25 (K): C 174.125 174.125 174.024 0.101 RESID 25 (K): CA 55.122 55.122 53.649 1.473 RESID 25 (K): CB 34.919 34.919 36.416 -1.497 RESID 25 (K): H 8.621 8.621 8.593 0.028 RESID 26 (V): N 124.130 124.130 124.389 -0.259 RESID 26 (V): HA 5.043 5.043 4.614 0.429 RESID 26 (V): C 176.195 176.195 174.133 2.062 RESID 26 (V): CA 61.193 61.193 60.184 1.009 RESID 26 (V): CB 32.270 32.270 35.433 -3.163 RESID 26 (V): H 9.113 9.113 8.605 0.508 RESID 27 (I): N 128.245 128.245 126.331 1.914 RESID 27 (I): HA 5.012 5.012 4.386 0.626 RESID 27 (I): C 175.976 175.976 175.173 0.803 RESID 27 (I): CA 59.910 59.910 58.634 1.276 RESID 27 (I): CB 39.851 39.851 37.699 2.152 RESID 27 (I): H 9.063 9.063 8.245 0.818 RESID 28 (G): N 113.332 113.332 112.323 1.009 RESID 28 (G): C 175.505 175.505 175.713 -0.208 RESID 28 (G): CA 43.958 43.958 44.114 -0.156 RESID 28 (G): H 8.485 8.485 8.038 0.447 RESID 29 (Q): N 120.493 120.493 117.954 2.539 RESID 29 (Q): HA 4.113 4.113 4.248 -0.135 RESID 29 (Q): C 176.003 176.003 176.895 -0.892 RESID 29 (Q): CA 57.808 57.808 57.938 -0.131 RESID 29 (Q): CB 28.735 28.735 28.975 -0.240 RESID 29 (Q): H 8.768 8.768 8.849 -0.081 RESID 30 (D): N 118.342 118.342 116.616 1.726 RESID 30 (D): HA 4.537 4.537 4.710 -0.173 RESID 30 (D): C 176.461 176.461 175.544 0.917 RESID 30 (D): CA 53.271 53.271 53.543 -0.272 RESID 30 (D): CB 39.867 39.867 41.035 -1.168 RESID 30 (D): H 8.335 8.335 8.216 0.119 RESID 31 (S): N 111.069 111.069 112.238 -1.169 RESID 31 (S): HA 4.044 4.044 4.121 -0.077 RESID 31 (S): C 173.554 173.554 173.426 0.128 RESID 31 (S): CA 60.529 60.529 59.314 1.215 RESID 31 (S): CB 62.268 62.268 61.846 0.422 RESID 31 (S): H 7.997 7.997 7.789 0.208 RESID 32 (S): N 117.489 117.489 116.714 0.775 RESID 32 (S): HA 4.380 4.380 4.319 0.061 RESID 32 (S): C 173.550 173.550 174.727 -1.177 RESID 32 (S): CA 58.590 58.590 58.930 -0.340 RESID 32 (S): CB 64.008 64.008 63.509 0.499 RESID 32 (S): H 8.081 8.081 7.969 0.112 RESID 33 (E): N 121.738 121.738 129.704 -7.966 RESID 33 (E): HA 5.131 5.131 5.161 -0.030 RESID 33 (E): C 175.317 175.317 176.113 -0.796 RESID 33 (E): CA 55.212 55.212 55.820 -0.608 RESID 33 (E): CB 32.596 32.596 30.015 2.581 RESID 33 (E): H 8.616 8.616 8.348 0.268 RESID 34 (I): N 124.389 124.389 124.531 -0.142 RESID 34 (I): HA 4.359 4.359 4.457 -0.098 RESID 34 (I): C 174.612 174.612 175.139 -0.527 RESID 34 (I): CA 60.266 60.266 59.655 0.611 RESID 34 (I): CB 40.906 40.906 39.903 1.003 RESID 34 (I): H 8.670 8.670 8.287 0.383 RESID 35 (H): N 125.683 125.683 124.212 1.471 RESID 35 (H): HA 5.597 5.597 4.826 0.771 RESID 35 (H): C 174.902 174.902 174.543 0.359 RESID 35 (H): CA 54.765 54.765 54.080 0.685 RESID 35 (H): CB 32.411 32.411 32.483 -0.072 RESID 35 (H): H 8.699 8.699 8.618 0.081 RESID 36 (F): N 119.920 119.920 120.248 -0.328 RESID 36 (F): HA 4.949 4.949 5.016 -0.067 RESID 36 (F): C 174.000 174.000 173.210 0.790 RESID 36 (F): CA 57.003 57.003 55.987 1.016 RESID 36 (F): CB 44.431 44.431 41.508 2.923 RESID 36 (F): H 9.103 9.103 7.982 1.121 RESID 37 (K): N 123.747 123.747 121.143 2.604 RESID 37 (K): HA 4.294 4.294 5.277 -0.983 RESID 37 (K): C 176.145 176.145 175.258 0.887 RESID 37 (K): CA 55.448 55.448 55.346 0.102 RESID 37 (K): CB 33.467 33.467 34.218 -0.751 RESID 37 (K): H 8.787 8.787 8.441 0.346 RESID 38 (V): N 119.736 119.736 117.188 2.548 RESID 38 (V): HA 4.957 4.957 4.590 0.367 RESID 38 (V): C 174.245 174.245 173.987 0.258 RESID 38 (V): CA 58.935 58.935 59.114 -0.178 RESID 38 (V): CB 35.429 35.429 35.758 -0.329 RESID 38 (V): H 9.138 9.138 8.952 0.186 RESID 39 (K): N 122.359 122.359 120.160 2.199 RESID 39 (K): HA 3.837 3.837 4.557 -0.720 RESID 39 (K): C 179.383 179.383 177.421 1.962 RESID 39 (K): CA 56.814 56.814 55.870 0.944 RESID 39 (K): CB 30.576 30.576 34.234 -3.658 RESID 39 (K): H 8.611 8.611 8.421 0.190 RESID 40 (M): N 119.929 119.929 119.915 0.014 RESID 40 (M): HA 4.103 4.103 4.395 -0.292 RESID 40 (M): C 176.546 176.546 176.973 -0.427 RESID 40 (M): CA 57.320 57.320 58.640 -1.320 RESID 40 (M): CB 30.903 30.903 32.843 -1.940 RESID 40 (M): H 8.562 8.562 9.197 -0.635 RESID 41 (T): N 100.263 100.263 109.970 -9.707 RESID 41 (T): HA 4.349 4.349 4.335 0.014 RESID 41 (T): C 174.506 174.506 174.138 0.368 RESID 41 (T): CA 60.147 60.147 61.890 -1.743 RESID 41 (T): CB 68.836 68.836 68.241 0.595 RESID 41 (T): H 6.974 6.974 7.937 -0.963 RESID 42 (T): N 120.616 120.616 116.109 4.507 RESID 42 (T): HA 4.187 4.187 4.380 -0.193 RESID 42 (T): C 174.052 174.052 172.700 1.352 RESID 42 (T): CA 63.153 63.153 60.266 2.888 RESID 42 (T): CB 69.645 69.645 70.199 -0.554 RESID 42 (T): H 7.192 7.192 7.358 -0.166 RESID 43 (H): N 126.236 126.236 119.918 6.318 RESID 43 (H): HA 4.411 4.411 4.598 -0.187 RESID 43 (H): C 178.431 178.431 176.498 1.933 RESID 43 (H): CA 57.366 57.366 56.071 1.295 RESID 43 (H): CB 30.155 30.155 31.018 -0.863 RESID 43 (H): H 8.807 8.807 8.511 0.296 RESID 44 (L): N 124.757 124.757 123.648 1.109 RESID 44 (L): HA 3.983 3.983 4.221 -0.237 RESID 44 (L): C 177.051 177.051 177.920 -0.869 RESID 44 (L): CA 58.790 58.790 55.203 3.587 RESID 44 (L): CB 41.240 41.240 41.062 0.178 RESID 44 (L): H 9.349 9.349 9.064 0.285 RESID 45 (K): N 121.424 121.424 119.138 2.286 RESID 45 (K): HA 3.584 3.584 3.886 -0.302 RESID 45 (K): C 176.867 176.867 178.156 -1.289 RESID 45 (K): CA 60.662 60.662 59.098 1.564 RESID 45 (K): CB 33.389 33.389 31.258 2.131 RESID 45 (K): H 8.543 8.543 7.710 0.833 RESID 46 (K): N 114.033 114.033 118.804 -4.771 RESID 46 (K): HA 4.087 4.087 3.997 0.090 RESID 46 (K): C 178.977 178.977 177.992 0.985 RESID 46 (K): CA 58.615 58.615 58.970 -0.355 RESID 46 (K): CB 31.643 31.643 31.857 -0.214 RESID 46 (K): H 7.517 7.517 7.517 -0.000 RESID 47 (L): N 121.871 121.871 121.309 0.562 RESID 47 (L): HA 3.660 3.660 3.793 -0.133 RESID 47 (L): C 177.575 177.575 178.097 -0.522 RESID 47 (L): CA 58.514 58.514 57.515 0.999 RESID 47 (L): CB 41.890 41.890 41.731 0.159 RESID 47 (L): H 6.739 6.739 7.171 -0.432 RESID 48 (K): N 118.246 118.246 118.571 -0.325 RESID 48 (K): HA 3.081 3.081 4.152 -1.071 RESID 48 (K): C 178.700 178.700 178.709 -0.009 RESID 48 (K): CA 59.712 59.712 59.603 0.109 RESID 48 (K): CB 32.411 32.411 31.606 0.805 RESID 48 (K): H 7.556 7.556 8.281 -0.726 RESID 49 (E): N 118.092 118.092 119.092 -1.000 RESID 49 (E): HA 3.973 3.973 3.990 -0.017 RESID 49 (E): C 179.453 179.453 178.902 0.551 RESID 49 (E): CA 59.627 59.627 58.857 0.770 RESID 49 (E): CB 30.120 30.120 28.701 1.419 RESID 49 (E): H 8.500 8.500 8.211 0.288 RESID 50 (S): N 115.646 115.646 116.865 -1.219 RESID 50 (S): HA 4.260 4.260 4.173 0.087 RESID 50 (S): C 177.171 177.171 176.584 0.587 RESID 50 (S): CA 61.947 61.947 62.056 -0.109 RESID 50 (S): CB 63.258 63.258 63.169 0.089 RESID 50 (S): H 7.966 7.966 7.661 0.305 RESID 51 (Y): N 122.610 122.610 120.326 2.284 RESID 51 (Y): HA 4.026 4.026 4.508 -0.482 RESID 51 (Y): C 177.374 177.374 177.192 0.182 RESID 51 (Y): CA 63.608 63.608 60.128 3.480 RESID 51 (Y): CB 38.618 38.618 37.756 0.862 RESID 51 (Y): H 8.833 8.833 8.055 0.778 RESID 52 (C): N 117.395 117.395 119.776 -2.381 RESID 52 (C): HA 3.915 3.915 3.760 0.155 RESID 52 (C): C 177.182 177.182 176.619 0.563 RESID 52 (C): CA 65.108 65.108 64.438 0.671 RESID 52 (C): CB 26.151 26.151 27.104 -0.953 RESID 52 (C): H 8.676 8.676 7.338 1.338 RESID 53 (Q): N 119.196 119.196 118.853 0.343 RESID 53 (Q): HA 4.109 4.109 3.972 0.137 RESID 53 (Q): C 179.105 179.105 178.208 0.897 RESID 53 (Q): CA 58.973 58.973 58.343 0.630 RESID 53 (Q): CB 28.211 28.211 27.919 0.292 RESID 53 (Q): H 8.322 8.322 8.005 0.317 RESID 54 (R): N 120.139 120.139 118.521 1.618 RESID 54 (R): HA 4.018 4.018 4.084 -0.066 RESID 54 (R): C 178.300 178.300 178.023 0.277 RESID 54 (R): CA 58.552 58.552 58.308 0.244 RESID 54 (R): CB 29.669 29.669 29.993 -0.324 RESID 54 (R): H 8.011 8.011 7.650 0.361 RESID 55 (Q): N 114.160 114.160 115.399 -1.239 RESID 55 (Q): HA 4.251 4.251 4.340 -0.089 RESID 55 (Q): C 176.410 176.410 177.002 -0.592 RESID 55 (Q): CA 55.119 55.119 57.192 -2.073 RESID 55 (Q): CB 29.424 29.424 29.697 -0.273 RESID 55 (Q): H 7.806 7.806 7.725 0.081 RESID 56 (G): N 109.749 109.749 107.563 2.186 RESID 56 (G): C 174.908 174.908 173.988 0.920 RESID 56 (G): CA 46.658 46.658 45.231 1.427 RESID 56 (G): H 7.932 7.932 7.730 0.202 RESID 57 (V): N 111.990 111.990 115.580 -3.590 RESID 57 (V): HA 4.941 4.941 4.653 0.288 RESID 57 (V): CA 57.534 57.534 58.173 -0.639 RESID 57 (V): CB 32.697 32.697 33.919 -1.222 RESID 57 (V): H 7.651 7.651 7.545 0.106 RESID 58 (P): HA 4.528 4.528 4.593 -0.065 RESID 58 (P): C 179.169 179.169 177.019 2.150 RESID 58 (P): CA 62.211 62.211 62.952 -0.741 RESID 58 (P): CB 32.543 32.543 32.649 -0.106 RESID 59 (M): N 124.522 124.522 118.554 5.968 RESID 59 (M): HA 4.703 4.703 4.222 0.481 RESID 59 (M): C 177.459 177.459 175.854 1.605 RESID 59 (M): CA 58.247 58.247 57.744 0.503 RESID 59 (M): CB 32.795 32.795 32.464 0.331 RESID 59 (M): H 9.002 9.002 8.533 0.469 RESID 60 (N): N 113.185 113.185 112.685 0.500 RESID 60 (N): HA 4.673 4.673 4.645 0.028 RESID 60 (N): C 175.674 175.674 175.753 -0.079 RESID 60 (N): CA 53.935 53.935 53.963 -0.028 RESID 60 (N): CB 37.217 37.217 38.425 -1.208 RESID 60 (N): H 8.424 8.424 8.122 0.302 RESID 61 (S): N 113.092 113.092 115.113 -2.021 RESID 61 (S): HA 4.500 4.500 4.422 0.078 RESID 61 (S): C 173.455 173.455 173.149 0.306 RESID 61 (S): CA 59.609 59.609 60.261 -0.652 RESID 61 (S): CB 64.812 64.812 64.127 0.685 RESID 61 (S): H 7.931 7.931 7.826 0.105 RESID 62 (L): N 120.961 120.961 116.016 4.945 RESID 62 (L): HA 5.109 5.109 4.964 0.145 RESID 62 (L): C 175.588 175.588 175.481 0.107 RESID 62 (L): CA 53.575 53.575 52.834 0.741 RESID 62 (L): CB 46.262 46.262 44.861 1.401 RESID 62 (L): H 7.265 7.265 7.347 -0.082 RESID 63 (R): N 120.142 120.142 119.441 0.701 RESID 63 (R): HA 4.668 4.668 4.302 0.366 RESID 63 (R): C 172.784 172.784 174.795 -2.011 RESID 63 (R): CA 54.488 54.488 54.826 -0.338 RESID 63 (R): CB 33.111 33.111 32.541 0.570 RESID 63 (R): H 8.993 8.993 9.000 -0.007 RESID 64 (F): N 122.537 122.537 122.766 -0.229 RESID 64 (F): HA 4.959 4.959 5.567 -0.608 RESID 64 (F): C 174.150 174.150 174.424 -0.274 RESID 64 (F): CA 56.347 56.347 54.812 1.535 RESID 64 (F): CB 40.762 40.762 39.698 1.064 RESID 64 (F): H 8.923 8.923 8.069 0.854 RESID 65 (L): N 124.212 124.212 119.749 4.463 RESID 65 (L): HA 5.290 5.290 5.712 -0.422 RESID 65 (L): C 175.903 175.903 174.333 1.570 RESID 65 (L): CA 53.729 53.729 53.705 0.024 RESID 65 (L): CB 46.385 46.385 46.151 0.234 RESID 65 (L): H 9.738 9.738 9.168 0.570 RESID 66 (F): N 119.384 119.384 121.289 -1.905 RESID 66 (F): HA 5.202 5.202 5.006 0.196 RESID 66 (F): C 175.017 175.017 174.780 0.237 RESID 66 (F): CA 56.291 56.291 57.255 -0.964 RESID 66 (F): CB 41.700 41.700 42.661 -0.961 RESID 66 (F): H 8.968 8.968 9.078 -0.110 RESID 67 (E): N 129.196 129.196 124.859 4.337 RESID 67 (E): HA 3.540 3.540 3.586 -0.046 RESID 67 (E): C 176.778 176.778 176.076 0.702 RESID 67 (E): CA 56.769 56.769 56.798 -0.029 RESID 67 (E): CB 26.897 26.897 27.342 -0.445 RESID 67 (E): H 9.381 9.381 8.803 0.578 RESID 68 (G): N 103.263 103.263 105.162 -1.899 RESID 68 (G): C 173.651 173.651 173.173 0.478 RESID 68 (G): CA 45.476 45.476 44.896 0.580 RESID 68 (G): H 8.858 8.858 8.247 0.611 RESID 69 (Q): N 120.732 120.732 118.670 2.062 RESID 69 (Q): HA 4.589 4.589 4.705 -0.116 RESID 69 (Q): C 175.204 175.204 174.571 0.633 RESID 69 (Q): CA 53.776 53.776 54.038 -0.263 RESID 69 (Q): CB 30.660 30.660 31.986 -1.326 RESID 69 (Q): H 7.996 7.996 8.064 -0.068 RESID 70 (R): N 125.102 125.102 123.616 1.486 RESID 70 (R): HA 4.395 4.395 4.651 -0.256 RESID 70 (R): C 177.004 177.004 175.943 1.061 RESID 70 (R): CA 57.305 57.305 56.565 0.740 RESID 70 (R): CB 30.511 30.511 31.106 -0.595 RESID 70 (R): H 8.823 8.823 8.787 0.036 RESID 71 (I): N 126.949 126.949 122.591 4.358 RESID 71 (I): HA 4.477 4.477 4.528 -0.051 RESID 71 (I): C 176.145 176.145 175.320 0.825 RESID 71 (I): CA 61.337 61.337 58.978 2.359 RESID 71 (I): CB 39.067 39.067 36.678 2.389 RESID 71 (I): H 9.020 9.020 8.610 0.410 RESID 72 (A): N 139.307 139.307 131.034 8.273 RESID 72 (A): HA 4.334 4.334 4.467 -0.133 RESID 72 (A): C 177.973 177.973 178.182 -0.209 RESID 72 (A): CA 50.785 50.785 50.217 0.568 RESID 72 (A): CB 18.407 18.407 21.026 -2.619 RESID 72 (A): H 10.910 10.910 8.165 2.745 RESID 73 (D): N 120.493 120.493 119.030 1.463 RESID 73 (D): HA 3.823 3.823 4.262 -0.439 RESID 73 (D): C 176.104 176.104 176.576 -0.472 RESID 73 (D): CA 57.113 57.113 57.020 0.093 RESID 73 (D): CB 40.032 40.032 40.794 -0.762 RESID 73 (D): H 8.770 8.770 8.608 0.162 RESID 74 (N): N 109.526 109.526 114.235 -4.709 RESID 74 (N): HA 4.245 4.245 4.164 0.081 RESID 74 (N): C 176.050 176.050 174.433 1.617 RESID 74 (N): CA 52.073 52.073 52.619 -0.546 RESID 74 (N): CB 37.343 37.343 38.430 -1.087 RESID 74 (N): H 7.738 7.738 8.061 -0.323 RESID 75 (H): N 119.821 119.821 119.692 0.129 RESID 75 (H): HA 4.908 4.908 4.641 0.267 RESID 75 (H): C 175.680 175.680 174.202 1.478 RESID 75 (H): CA 56.606 56.606 55.559 1.047 RESID 75 (H): CB 33.549 33.549 31.362 2.187 RESID 75 (H): H 7.149 7.149 7.430 -0.281 RESID 76 (T): N 108.304 108.304 114.055 -5.751 RESID 76 (T): HA 5.197 5.197 5.242 -0.045 RESID 76 (T): CA 57.594 57.594 57.500 0.094 RESID 76 (T): CB 70.033 70.033 71.227 -1.194 RESID 76 (T): H 7.303 7.303 8.397 -1.094 RESID 77 (P): HA 4.241 4.241 4.305 -0.064 RESID 77 (P): C 178.445 178.445 178.075 0.370 RESID 77 (P): CA 65.724 65.724 65.065 0.659 RESID 77 (P): CB 32.479 32.479 32.054 0.425 RESID 78 (K): N 115.329 115.329 117.111 -1.782 RESID 78 (K): HA 3.956 3.956 4.127 -0.171 RESID 78 (K): C 179.328 179.328 178.848 0.480 RESID 78 (K): CA 59.012 59.012 59.175 -0.163 RESID 78 (K): CB 32.845 32.845 31.516 1.329 RESID 78 (K): H 8.073 8.073 7.621 0.452 RESID 79 (E): N 120.840 120.840 119.630 1.210 RESID 79 (E): HA 3.957 3.957 4.149 -0.192 RESID 79 (E): C 178.566 178.566 178.440 0.126 RESID 79 (E): CA 58.790 58.790 58.362 0.428 RESID 79 (E): CB 30.290 30.290 29.465 0.825 RESID 79 (E): H 7.978 7.978 7.530 0.448 RESID 80 (L): N 115.072 115.072 117.992 -2.920 RESID 80 (L): HA 4.222 4.222 4.316 -0.094 RESID 80 (L): C 176.602 176.602 177.516 -0.914 RESID 80 (L): CA 54.613 54.613 55.296 -0.683 RESID 80 (L): CB 42.453 42.453 42.178 0.275 RESID 80 (L): H 7.486 7.486 7.990 -0.504 RESID 81 (G): N 108.019 108.019 106.479 1.540 RESID 81 (G): C 175.390 175.390 174.178 1.212 RESID 81 (G): CA 46.622 46.622 45.130 1.492 RESID 81 (G): H 7.644 7.644 7.376 0.268 RESID 82 (M): N 117.606 117.606 118.409 -0.803 RESID 82 (M): HA 4.185 4.185 4.983 -0.798 RESID 82 (M): C 174.482 174.482 174.932 -0.450 RESID 82 (M): CA 57.019 57.019 54.858 2.161 RESID 82 (M): CB 34.089 34.089 35.520 -1.431 RESID 82 (M): H 7.628 7.628 8.309 -0.681 RESID 83 (E): N 120.980 120.980 119.419 1.561 RESID 83 (E): HA 4.457 4.457 4.727 -0.270 RESID 83 (E): C 174.297 174.297 175.354 -1.057 RESID 83 (E): CA 53.875 53.875 54.142 -0.266 RESID 83 (E): CB 33.937 33.937 31.890 2.047 RESID 83 (E): H 9.314 9.314 7.964 1.350 RESID 84 (E): N 119.063 119.063 120.618 -1.555 RESID 84 (E): HA 4.199 4.199 4.064 0.135 RESID 84 (E): C 177.527 177.527 176.494 1.033 RESID 84 (E): CA 58.549 58.549 56.950 1.599 RESID 84 (E): CB 29.993 29.993 29.369 0.624 RESID 84 (E): H 8.341 8.341 8.431 -0.090 RESID 85 (E): N 118.840 118.840 120.102 -1.262 RESID 85 (E): HA 3.645 3.645 3.839 -0.194 RESID 85 (E): C 175.047 175.047 174.933 0.114 RESID 85 (E): CA 58.846 58.846 57.938 0.908 RESID 85 (E): CB 26.691 26.691 29.119 -2.428 RESID 85 (E): H 9.357 9.357 9.149 0.208 RESID 86 (D): N 120.217 120.217 118.144 2.073 RESID 86 (D): HA 4.880 4.880 4.560 0.320 RESID 86 (D): C 174.417 174.417 175.019 -0.602 RESID 86 (D): CA 55.822 55.822 55.708 0.114 RESID 86 (D): CB 41.926 41.926 42.075 -0.149 RESID 86 (D): H 8.155 8.155 7.489 0.666 RESID 87 (V): N 116.641 116.641 120.672 -4.031 RESID 87 (V): HA 4.924 4.924 5.160 -0.236 RESID 87 (V): C 176.064 176.064 174.350 1.714 RESID 87 (V): CA 61.311 61.311 60.177 1.134 RESID 87 (V): CB 35.067 35.067 35.028 0.040 RESID 87 (V): H 8.191 8.191 8.350 -0.159 RESID 88 (I): N 127.353 127.353 127.037 0.316 RESID 88 (I): HA 4.845 4.845 4.618 0.227 RESID 88 (I): C 174.967 174.967 174.033 0.934 RESID 88 (I): CA 59.381 59.381 59.630 -0.249 RESID 88 (I): CB 40.984 40.984 40.842 0.142 RESID 88 (I): H 9.165 9.165 8.968 0.197 RESID 89 (E): N 125.851 125.851 123.119 2.732 RESID 89 (E): HA 4.820 4.820 4.688 0.133 RESID 89 (E): C 175.262 175.262 174.894 0.368 RESID 89 (E): CA 55.158 55.158 54.955 0.203 RESID 89 (E): CB 33.359 33.359 32.056 1.303 RESID 89 (E): H 8.858 8.858 8.573 0.285 RESID 90 (V): N 119.735 119.735 125.810 -6.075 RESID 90 (V): HA 4.817 4.817 5.366 -0.549 RESID 90 (V): C 174.870 174.870 174.708 0.162 RESID 90 (V): CA 59.412 59.412 60.489 -1.077 RESID 90 (V): CB 34.031 34.031 34.707 -0.676 RESID 90 (V): H 7.770 7.770 8.115 -0.345 RESID 91 (Y): N 124.243 124.243 123.395 0.848 RESID 91 (Y): HA 4.621 4.621 4.793 -0.172 RESID 91 (Y): C 174.588 174.588 174.784 -0.196 RESID 91 (Y): CA 56.018 56.018 56.989 -0.971 RESID 91 (Y): CB 42.641 42.641 42.367 0.274 RESID 91 (Y): H 8.540 8.540 9.081 -0.541 RESID 92 (Q): N 120.784 120.784 119.503 1.281 RESID 92 (Q): HA 4.529 4.529 4.683 -0.154 RESID 92 (Q): C 176.679 176.679 175.624 1.055 RESID 92 (Q): CA 56.135 56.135 55.160 0.975 RESID 92 (Q): CB 29.342 29.342 31.018 -1.676 RESID 92 (Q): H 8.726 8.726 8.795 -0.069 RESID 93 (E): N 125.131 125.131 122.188 2.943 RESID 93 (E): HA 4.364 4.364 4.578 -0.214 RESID 93 (E): C 176.244 176.244 176.577 -0.333 RESID 93 (E): CA 56.111 56.111 55.653 0.458 RESID 93 (E): CB 30.517 30.517 30.588 -0.071 RESID 93 (E): H 8.419 8.419 8.982 -0.563 RESID 94 (Q): N 122.912 122.912 120.842 2.070 RESID 94 (Q): HA 4.439 4.439 4.185 0.254 RESID 94 (Q): C 176.135 176.135 176.253 -0.118 RESID 94 (Q): CA 55.585 55.585 56.953 -1.368 RESID 94 (Q): CB 29.513 29.513 29.234 0.279 RESID 94 (Q): H 8.780 8.780 8.020 0.760 RESID 95 (T): N 116.094 116.094 112.387 3.707 RESID 95 (T): HA 4.294 4.294 4.540 -0.246 RESID 95 (T): C 175.136 175.136 174.037 1.099 RESID 95 (T): CA 61.971 61.971 61.348 0.623 RESID 95 (T): CB 69.829 69.829 69.278 0.551 RESID 95 (T): H 8.392 8.392 8.114 0.278 RESID 96 (G): N 111.858 111.858 114.442 -2.584 RESID 96 (G): C 173.704 173.704 174.193 -0.489 RESID 96 (G): CA 45.424 45.424 45.253 0.171 RESID 96 (G): H 8.508 8.508 8.762 -0.254 N HA C CA CB H RESID 3 (D): 1.833 -0.125 -0.379 0.481 0.157 0.070 RESID 4 (Q): 2.504 0.086 -0.028 -0.492 0.603 0.046 RESID 5 (E): 0.967 -0.257 0.836 1.185 -0.357 0.503 RESID 6 (A): -0.371 -0.133 0.273 0.334 0.294 -0.021 RESID 7 (K): -3.414 -0.054 ----- -0.451 -0.532 0.082 RESID 8 (P): ----- -0.038 0.199 -0.409 0.007 ----- RESID 9 (S): -0.546 -0.148 -0.238 1.130 -0.046 0.827 RESID 10 (T): -1.110 0.192 1.268 -0.410 -0.039 -0.290 RESID 11 (E): 0.191 0.153 0.456 -0.492 0.696 -0.156 RESID 12 (D): -1.448 -0.463 1.324 0.595 -2.131 0.106 RESID 13 (L): 5.924 -0.378 2.851 0.608 -1.284 0.324 RESID 14 (G): 1.784 ----- 0.881 0.601 ----- -0.200 RESID 15 (D): -0.325 -0.151 0.352 0.762 -0.247 -0.099 RESID 16 (K): 1.355 -0.215 0.134 1.619 -3.736 0.704 RESID 17 (K): 0.688 -0.146 0.829 0.085 -0.719 0.018 RESID 18 (E): 5.806 -0.137 1.801 1.257 -1.197 -0.024 RESID 19 (G): 1.634 ----- -0.737 -0.003 ----- -0.160 RESID 20 (E): 1.443 0.336 0.235 -0.775 2.907 -0.498 RESID 21 (Y): 4.692 0.415 1.510 1.264 1.151 1.258 RESID 22 (I): 1.672 -0.077 -0.712 0.220 0.429 -0.047 RESID 23 (K): 4.615 0.061 0.153 0.321 -1.268 0.335 RESID 24 (L): 2.441 -0.208 1.491 -1.017 -0.300 0.023 RESID 25 (K): 0.214 -0.020 0.101 1.473 -1.497 0.028 RESID 26 (V): -0.259 0.429 2.062 1.009 -3.163 0.508 RESID 27 (I): 1.914 0.626 0.803 1.276 2.152 0.818 RESID 28 (G): 1.009 ----- -0.208 -0.156 ----- 0.447 RESID 29 (Q): 2.539 -0.135 -0.892 -0.131 -0.240 -0.081 RESID 30 (D): 1.726 -0.173 0.917 -0.272 -1.168 0.119 RESID 31 (S): -1.169 -0.077 0.128 1.215 0.422 0.208 RESID 32 (S): 0.775 0.061 -1.177 -0.340 0.499 0.112 RESID 33 (E): -7.966 -0.030 -0.796 -0.608 2.581 0.268 RESID 34 (I): -0.142 -0.098 -0.527 0.611 1.003 0.383 RESID 35 (H): 1.471 0.771 0.359 0.685 -0.072 0.081 RESID 36 (F): -0.328 -0.067 0.790 1.016 2.923 1.121 RESID 37 (K): 2.604 -0.983 0.887 0.102 -0.751 0.346 RESID 38 (V): 2.548 0.367 0.258 -0.178 -0.329 0.186 RESID 39 (K): 2.199 -0.720 1.962 0.944 -3.658 0.190 RESID 40 (M): 0.014 -0.292 -0.427 -1.320 -1.940 -0.635 RESID 41 (T): -9.707 0.014 0.368 -1.743 0.595 -0.963 RESID 42 (T): 4.507 -0.193 1.352 2.888 -0.554 -0.166 RESID 43 (H): 6.318 -0.187 1.933 1.295 -0.863 0.296 RESID 44 (L): 1.109 -0.237 -0.869 3.587 0.178 0.285 RESID 45 (K): 2.286 -0.302 -1.289 1.564 2.131 0.833 RESID 46 (K): -4.771 0.090 0.985 -0.355 -0.214 -0.000 RESID 47 (L): 0.562 -0.133 -0.522 0.999 0.159 -0.432 RESID 48 (K): -0.325 -1.071 -0.009 0.109 0.805 -0.726 RESID 49 (E): -1.000 -0.017 0.551 0.770 1.419 0.288 RESID 50 (S): -1.219 0.087 0.587 -0.109 0.089 0.305 RESID 51 (Y): 2.284 -0.482 0.182 3.480 0.862 0.778 RESID 52 (C): -2.381 0.155 0.563 0.671 -0.953 1.338 RESID 53 (Q): 0.343 0.137 0.897 0.630 0.292 0.317 RESID 54 (R): 1.618 -0.066 0.277 0.244 -0.324 0.361 RESID 55 (Q): -1.239 -0.089 -0.592 -2.073 -0.273 0.081 RESID 56 (G): 2.186 ----- 0.920 1.427 ----- 0.202 RESID 57 (V): -3.590 0.288 ----- -0.639 -1.222 0.106 RESID 58 (P): ----- -0.065 2.150 -0.741 -0.106 ----- RESID 59 (M): 5.968 0.481 1.605 0.503 0.331 0.469 RESID 60 (N): 0.500 0.028 -0.079 -0.028 -1.208 0.302 RESID 61 (S): -2.021 0.078 0.306 -0.652 0.685 0.105 RESID 62 (L): 4.945 0.145 0.107 0.741 1.401 -0.082 RESID 63 (R): 0.701 0.366 -2.011 -0.338 0.570 -0.007 RESID 64 (F): -0.229 -0.608 -0.274 1.535 1.064 0.854 RESID 65 (L): 4.463 -0.422 1.570 0.024 0.234 0.570 RESID 66 (F): -1.905 0.196 0.237 -0.964 -0.961 -0.110 RESID 67 (E): 4.337 -0.046 0.702 -0.029 -0.445 0.578 RESID 68 (G): -1.899 ----- 0.478 0.580 ----- 0.611 RESID 69 (Q): 2.062 -0.116 0.633 -0.263 -1.326 -0.068 RESID 70 (R): 1.486 -0.256 1.061 0.740 -0.595 0.036 RESID 71 (I): 4.358 -0.051 0.825 2.359 2.389 0.410 RESID 72 (A): 8.273 -0.133 -0.209 0.568 -2.619 2.745 RESID 73 (D): 1.463 -0.439 -0.472 0.093 -0.762 0.162 RESID 74 (N): -4.709 0.081 1.617 -0.546 -1.087 -0.323 RESID 75 (H): 0.129 0.267 1.478 1.047 2.187 -0.281 RESID 76 (T): -5.751 -0.045 ----- 0.094 -1.194 -1.094 RESID 77 (P): ----- -0.064 0.370 0.659 0.425 ----- RESID 78 (K): -1.782 -0.171 0.480 -0.163 1.329 0.452 RESID 79 (E): 1.210 -0.192 0.126 0.428 0.825 0.448 RESID 80 (L): -2.920 -0.094 -0.914 -0.683 0.275 -0.504 RESID 81 (G): 1.540 ----- 1.212 1.492 ----- 0.268 RESID 82 (M): -0.803 -0.798 -0.450 2.161 -1.431 -0.681 RESID 83 (E): 1.561 -0.270 -1.057 -0.266 2.047 1.350 RESID 84 (E): -1.555 0.135 1.033 1.599 0.624 -0.090 RESID 85 (E): -1.262 -0.194 0.114 0.908 -2.428 0.208 RESID 86 (D): 2.073 0.320 -0.602 0.114 -0.149 0.666 RESID 87 (V): -4.031 -0.236 1.714 1.134 0.040 -0.159 RESID 88 (I): 0.316 0.227 0.934 -0.249 0.142 0.197 RESID 89 (E): 2.732 0.133 0.368 0.203 1.303 0.285 RESID 90 (V): -6.075 -0.549 0.162 -1.077 -0.676 -0.345 RESID 91 (Y): 0.848 -0.172 -0.196 -0.971 0.274 -0.541 RESID 92 (Q): 1.281 -0.154 1.055 0.975 -1.676 -0.069 RESID 93 (E): 2.943 -0.214 -0.333 0.458 -0.071 -0.563 RESID 94 (Q): 2.070 0.254 -0.118 -1.368 0.279 0.760 RESID 95 (T): 3.707 -0.246 1.099 0.623 0.551 0.278 RESID 96 (G): -2.584 ----- -0.489 0.171 ----- -0.254 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 92 Average Difference: -0.626 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 102 Average Difference: 0.064 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 92 Average Difference: -0.399 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 95 Average Difference: -0.376 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 88 Average Difference: 0.078 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 92 Average Difference: -0.180 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 117.545 -1.178 RESID 2 (S): HA 4.458 4.458 4.719 -0.261 RESID 2 (S): C 174.579 174.579 174.037 0.542 RESID 2 (S): CA 58.539 58.539 59.213 -0.674 RESID 2 (S): CB 63.940 63.940 63.323 0.617 RESID 2 (S): H 8.127 8.127 8.616 -0.489 RESID 3 (D): N 122.355 122.355 118.624 3.731 RESID 3 (D): HA 4.566 4.566 4.656 -0.090 RESID 3 (D): C 176.445 176.445 174.576 1.869 RESID 3 (D): CA 54.819 54.819 54.567 0.252 RESID 3 (D): CB 40.939 40.939 41.612 -0.673 RESID 3 (D): H 8.360 8.360 7.905 0.455 RESID 4 (Q): N 119.955 119.955 122.120 -2.165 RESID 4 (Q): HA 4.262 4.262 4.481 -0.219 RESID 4 (Q): C 176.138 176.138 175.478 0.660 RESID 4 (Q): CA 55.933 55.933 56.014 -0.081 RESID 4 (Q): CB 29.411 29.411 29.867 -0.456 RESID 4 (Q): H 8.250 8.250 8.823 -0.573 RESID 5 (E): N 121.392 121.392 121.467 -0.075 RESID 5 (E): HA 4.203 4.203 4.610 -0.407 RESID 5 (E): C 176.137 176.137 175.051 1.086 RESID 5 (E): CA 56.480 56.480 55.159 1.321 RESID 5 (E): CB 30.261 30.261 31.486 -1.226 RESID 5 (E): H 8.292 8.292 8.285 0.007 RESID 6 (A): N 125.339 125.339 122.226 3.113 RESID 6 (A): HA 4.261 4.261 4.556 -0.295 RESID 6 (A): C 177.348 177.348 176.648 0.700 RESID 6 (A): CA 52.319 52.319 51.875 0.444 RESID 6 (A): CB 19.120 19.120 20.222 -1.102 RESID 6 (A): H 8.253 8.253 8.400 -0.147 RESID 7 (K): N 122.299 122.299 122.675 -0.376 RESID 7 (K): HA 4.573 4.573 4.742 -0.169 RESID 7 (K): CA 54.062 54.062 53.493 0.569 RESID 7 (K): CB 32.588 32.588 33.752 -1.164 RESID 7 (K): H 8.302 8.302 8.384 -0.082 RESID 8 (P): HA 4.425 4.425 4.643 -0.218 RESID 8 (P): C 177.020 177.020 176.375 0.645 RESID 8 (P): CA 63.029 63.029 62.845 0.184 RESID 8 (P): CB 32.158 32.158 31.655 0.503 RESID 9 (S): N 116.888 116.888 119.870 -2.982 RESID 9 (S): HA 4.479 4.479 4.639 -0.160 RESID 9 (S): C 174.261 174.261 174.369 -0.108 RESID 9 (S): CA 58.299 58.299 58.377 -0.078 RESID 9 (S): CB 63.848 63.848 64.110 -0.262 RESID 9 (S): H 8.596 8.596 8.345 0.251 RESID 10 (T): N 115.838 115.838 116.929 -1.091 RESID 10 (T): HA 4.334 4.334 4.500 -0.166 RESID 10 (T): C 176.158 176.158 173.602 2.556 RESID 10 (T): CA 61.966 61.966 61.986 -0.020 RESID 10 (T): CB 69.581 69.581 69.872 -0.291 RESID 10 (T): H 8.247 8.247 8.263 -0.016 RESID 11 (E): N 122.975 122.975 122.289 0.686 RESID 11 (E): HA 4.237 4.237 4.409 -0.172 RESID 11 (E): C 175.920 175.920 174.677 1.243 RESID 11 (E): CA 56.779 56.779 55.760 1.020 RESID 11 (E): CB 29.869 29.869 31.634 -1.766 RESID 11 (E): H 8.355 8.355 8.334 0.021 RESID 12 (D): N 122.117 122.117 123.480 -1.363 RESID 12 (D): HA 4.562 4.562 4.599 -0.037 RESID 12 (D): C 176.402 176.402 175.694 0.708 RESID 12 (D): CA 54.224 54.224 54.953 -0.730 RESID 12 (D): CB 41.161 41.161 39.957 1.204 RESID 12 (D): H 8.411 8.411 8.519 -0.108 RESID 13 (L): N 123.695 123.695 123.175 0.520 RESID 13 (L): HA 4.306 4.306 4.578 -0.272 RESID 13 (L): C 178.231 178.231 178.143 0.088 RESID 13 (L): CA 55.384 55.384 54.731 0.653 RESID 13 (L): CB 42.132 42.132 42.906 -0.774 RESID 13 (L): H 8.391 8.391 8.001 0.390 RESID 14 (G): N 108.928 108.928 109.260 -0.332 RESID 14 (G): C 174.014 174.014 174.299 -0.285 RESID 14 (G): CA 45.600 45.600 44.887 0.713 RESID 14 (G): H 8.456 8.456 8.575 -0.119 RESID 15 (D): N 120.427 120.427 119.675 0.752 RESID 15 (D): HA 4.544 4.544 4.724 -0.180 RESID 15 (D): C 176.810 176.810 176.077 0.733 RESID 15 (D): CA 54.389 54.389 53.872 0.517 RESID 15 (D): CB 41.153 41.153 40.736 0.417 RESID 15 (D): H 8.207 8.207 8.665 -0.458 RESID 16 (K): N 121.257 121.257 118.046 3.211 RESID 16 (K): HA 4.269 4.269 4.478 -0.209 RESID 16 (K): C 176.470 176.470 174.814 1.656 RESID 16 (K): CA 56.579 56.579 55.289 1.290 RESID 16 (K): CB 29.470 29.470 33.896 -4.426 RESID 16 (K): H 8.302 8.302 7.708 0.594 RESID 17 (K): N 122.205 122.205 119.673 2.532 RESID 17 (K): HA 4.267 4.267 4.653 -0.386 RESID 17 (K): C 176.837 176.837 175.492 1.345 RESID 17 (K): CA 56.177 56.177 55.980 0.197 RESID 17 (K): CB 32.684 32.684 33.886 -1.202 RESID 17 (K): H 8.383 8.383 8.394 -0.011 RESID 18 (E): N 121.859 121.859 121.103 0.756 RESID 18 (E): HA 4.252 4.252 4.749 -0.497 RESID 18 (E): C 176.964 176.964 175.371 1.593 RESID 18 (E): CA 57.094 57.094 54.990 2.104 RESID 18 (E): CB 30.261 30.261 31.138 -0.877 RESID 18 (E): H 8.497 8.497 8.449 0.048 RESID 19 (G): N 109.716 109.716 108.782 0.934 RESID 19 (G): C 173.520 173.520 173.431 0.089 RESID 19 (G): CA 45.386 45.386 44.764 0.622 RESID 19 (G): H 8.447 8.447 8.815 -0.368 RESID 20 (E): N 119.640 119.640 118.739 0.901 RESID 20 (E): HA 4.255 4.255 4.006 0.249 RESID 20 (E): C 175.453 175.453 175.289 0.164 RESID 20 (E): CA 56.726 56.726 57.477 -0.751 RESID 20 (E): CB 30.806 30.806 28.235 2.571 RESID 20 (E): H 8.227 8.227 8.490 -0.263 RESID 21 (Y): N 119.301 119.301 114.738 4.563 RESID 21 (Y): HA 5.083 5.083 5.417 -0.334 RESID 21 (Y): C 175.805 175.805 174.131 1.674 RESID 21 (Y): CA 57.427 57.427 55.947 1.480 RESID 21 (Y): CB 41.620 41.620 40.512 1.108 RESID 21 (Y): H 8.367 8.367 7.172 1.195 RESID 22 (I): N 116.642 116.642 114.692 1.950 RESID 22 (I): HA 4.787 4.787 4.701 0.086 RESID 22 (I): C 173.467 173.467 174.380 -0.913 RESID 22 (I): CA 59.685 59.685 59.225 0.460 RESID 22 (I): CB 42.383 42.383 41.611 0.772 RESID 22 (I): H 9.151 9.151 8.981 0.170 RESID 23 (K): N 124.306 124.306 119.680 4.626 RESID 23 (K): HA 5.289 5.289 5.327 -0.038 RESID 23 (K): C 175.553 175.553 175.552 0.001 RESID 23 (K): CA 55.629 55.629 55.327 0.303 RESID 23 (K): CB 33.744 33.744 34.497 -0.753 RESID 23 (K): H 8.623 8.623 8.321 0.302 RESID 24 (L): N 124.177 124.177 121.650 2.527 RESID 24 (L): HA 4.974 4.974 5.105 -0.131 RESID 24 (L): C 175.910 175.910 174.537 1.373 RESID 24 (L): CA 52.835 52.835 53.993 -1.158 RESID 24 (L): CB 46.661 46.661 47.171 -0.510 RESID 24 (L): H 8.940 8.940 8.921 0.019 RESID 25 (K): N 120.635 120.635 120.090 0.545 RESID 25 (K): HA 4.714 4.714 4.738 -0.024 RESID 25 (K): C 174.125 174.125 174.119 0.006 RESID 25 (K): CA 55.122 55.122 53.670 1.452 RESID 25 (K): CB 34.919 34.919 36.445 -1.526 RESID 25 (K): H 8.621 8.621 8.564 0.057 RESID 26 (V): N 124.130 124.130 124.761 -0.631 RESID 26 (V): HA 5.043 5.043 4.671 0.372 RESID 26 (V): C 176.195 176.195 174.606 1.589 RESID 26 (V): CA 61.193 61.193 60.461 0.732 RESID 26 (V): CB 32.270 32.270 35.619 -3.349 RESID 26 (V): H 9.113 9.113 8.664 0.449 RESID 27 (I): N 128.245 128.245 127.115 1.130 RESID 27 (I): HA 5.012 5.012 4.388 0.624 RESID 27 (I): C 175.976 175.976 175.055 0.921 RESID 27 (I): CA 59.910 59.910 58.616 1.294 RESID 27 (I): CB 39.851 39.851 37.774 2.077 RESID 27 (I): H 9.063 9.063 8.396 0.667 RESID 28 (G): N 113.332 113.332 112.360 0.972 RESID 28 (G): C 175.505 175.505 175.388 0.117 RESID 28 (G): CA 43.958 43.958 43.571 0.387 RESID 28 (G): H 8.485 8.485 7.986 0.499 RESID 29 (Q): N 120.493 120.493 120.294 0.199 RESID 29 (Q): HA 4.113 4.113 4.001 0.112 RESID 29 (Q): C 176.003 176.003 176.631 -0.628 RESID 29 (Q): CA 57.808 57.808 57.944 -0.136 RESID 29 (Q): CB 28.735 28.735 28.134 0.601 RESID 29 (Q): H 8.768 8.768 8.778 -0.010 RESID 30 (D): N 118.342 118.342 117.861 0.481 RESID 30 (D): HA 4.537 4.537 4.626 -0.089 RESID 30 (D): C 176.461 176.461 176.072 0.389 RESID 30 (D): CA 53.271 53.271 53.376 -0.105 RESID 30 (D): CB 39.867 39.867 40.508 -0.641 RESID 30 (D): H 8.335 8.335 7.994 0.341 RESID 31 (S): N 111.069 111.069 112.981 -1.912 RESID 31 (S): HA 4.044 4.044 4.165 -0.121 RESID 31 (S): C 173.554 173.554 173.368 0.186 RESID 31 (S): CA 60.529 60.529 59.249 1.280 RESID 31 (S): CB 62.268 62.268 62.533 -0.265 RESID 31 (S): H 7.997 7.997 7.949 0.048 RESID 32 (S): N 117.489 117.489 116.484 1.005 RESID 32 (S): HA 4.380 4.380 4.420 -0.040 RESID 32 (S): C 173.550 173.550 174.153 -0.603 RESID 32 (S): CA 58.590 58.590 58.553 0.037 RESID 32 (S): CB 64.008 64.008 63.390 0.618 RESID 32 (S): H 8.081 8.081 8.095 -0.014 RESID 33 (E): N 121.738 121.738 129.387 -7.649 RESID 33 (E): HA 5.131 5.131 5.088 0.043 RESID 33 (E): C 175.317 175.317 175.920 -0.603 RESID 33 (E): CA 55.212 55.212 55.680 -0.468 RESID 33 (E): CB 32.596 32.596 30.428 2.168 RESID 33 (E): H 8.616 8.616 8.568 0.048 RESID 34 (I): N 124.389 124.389 125.147 -0.758 RESID 34 (I): HA 4.359 4.359 4.495 -0.136 RESID 34 (I): C 174.612 174.612 174.914 -0.302 RESID 34 (I): CA 60.266 60.266 59.374 0.892 RESID 34 (I): CB 40.906 40.906 39.768 1.138 RESID 34 (I): H 8.670 8.670 8.624 0.046 RESID 35 (H): N 125.683 125.683 124.765 0.918 RESID 35 (H): HA 5.597 5.597 4.953 0.644 RESID 35 (H): C 174.902 174.902 174.662 0.240 RESID 35 (H): CA 54.765 54.765 53.904 0.861 RESID 35 (H): CB 32.411 32.411 33.035 -0.624 RESID 35 (H): H 8.699 8.699 8.641 0.058 RESID 36 (F): N 119.920 119.920 120.275 -0.355 RESID 36 (F): HA 4.949 4.949 4.964 -0.015 RESID 36 (F): C 174.000 174.000 173.396 0.604 RESID 36 (F): CA 57.003 57.003 56.248 0.755 RESID 36 (F): CB 44.431 44.431 40.940 3.491 RESID 36 (F): H 9.103 9.103 8.196 0.907 RESID 37 (K): N 123.747 123.747 122.588 1.159 RESID 37 (K): HA 4.294 4.294 5.192 -0.898 RESID 37 (K): C 176.145 176.145 175.254 0.891 RESID 37 (K): CA 55.448 55.448 55.542 -0.094 RESID 37 (K): CB 33.467 33.467 33.452 0.015 RESID 37 (K): H 8.787 8.787 8.538 0.249 RESID 38 (V): N 119.736 119.736 119.004 0.732 RESID 38 (V): HA 4.957 4.957 4.524 0.433 RESID 38 (V): C 174.245 174.245 174.427 -0.182 RESID 38 (V): CA 58.935 58.935 58.838 0.097 RESID 38 (V): CB 35.429 35.429 35.635 -0.206 RESID 38 (V): H 9.138 9.138 8.751 0.387 RESID 39 (K): N 122.359 122.359 121.548 0.811 RESID 39 (K): HA 3.837 3.837 4.464 -0.627 RESID 39 (K): C 179.383 179.383 177.512 1.871 RESID 39 (K): CA 56.814 56.814 56.749 0.065 RESID 39 (K): CB 30.576 30.576 33.473 -2.897 RESID 39 (K): H 8.611 8.611 8.523 0.088 RESID 40 (M): N 119.929 119.929 117.380 2.549 RESID 40 (M): HA 4.103 4.103 4.481 -0.378 RESID 40 (M): C 176.546 176.546 177.335 -0.789 RESID 40 (M): CA 57.320 57.320 57.963 -0.643 RESID 40 (M): CB 30.903 30.903 33.046 -2.143 RESID 40 (M): H 8.562 8.562 9.043 -0.481 RESID 41 (T): N 100.263 100.263 109.652 -9.389 RESID 41 (T): HA 4.349 4.349 4.374 -0.025 RESID 41 (T): C 174.506 174.506 174.152 0.354 RESID 41 (T): CA 60.147 60.147 61.877 -1.730 RESID 41 (T): CB 68.836 68.836 68.757 0.079 RESID 41 (T): H 6.974 6.974 7.936 -0.962 RESID 42 (T): N 120.616 120.616 116.236 4.380 RESID 42 (T): HA 4.187 4.187 4.388 -0.201 RESID 42 (T): C 174.052 174.052 173.251 0.801 RESID 42 (T): CA 63.153 63.153 60.954 2.199 RESID 42 (T): CB 69.645 69.645 70.200 -0.555 RESID 42 (T): H 7.192 7.192 7.437 -0.245 RESID 43 (H): N 126.236 126.236 121.561 4.675 RESID 43 (H): HA 4.411 4.411 4.544 -0.133 RESID 43 (H): C 178.431 178.431 176.667 1.764 RESID 43 (H): CA 57.366 57.366 56.147 1.219 RESID 43 (H): CB 30.155 30.155 30.962 -0.807 RESID 43 (H): H 8.807 8.807 8.576 0.231 RESID 44 (L): N 124.757 124.757 124.416 0.341 RESID 44 (L): HA 3.983 3.983 4.180 -0.197 RESID 44 (L): C 177.051 177.051 177.900 -0.849 RESID 44 (L): CA 58.790 58.790 55.389 3.401 RESID 44 (L): CB 41.240 41.240 41.160 0.081 RESID 44 (L): H 9.349 9.349 8.977 0.372 RESID 45 (K): N 121.424 121.424 119.202 2.222 RESID 45 (K): HA 3.584 3.584 3.778 -0.194 RESID 45 (K): C 176.867 176.867 177.889 -1.022 RESID 45 (K): CA 60.662 60.662 59.391 1.272 RESID 45 (K): CB 33.389 33.389 31.226 2.163 RESID 45 (K): H 8.543 8.543 7.801 0.742 RESID 46 (K): N 114.033 114.033 118.636 -4.603 RESID 46 (K): HA 4.087 4.087 4.143 -0.056 RESID 46 (K): C 178.977 178.977 178.434 0.543 RESID 46 (K): CA 58.615 58.615 58.956 -0.341 RESID 46 (K): CB 31.643 31.643 31.735 -0.092 RESID 46 (K): H 7.517 7.517 7.491 0.026 RESID 47 (L): N 121.871 121.871 121.528 0.343 RESID 47 (L): HA 3.660 3.660 3.752 -0.092 RESID 47 (L): C 177.575 177.575 178.063 -0.488 RESID 47 (L): CA 58.514 58.514 57.523 0.991 RESID 47 (L): CB 41.890 41.890 41.614 0.276 RESID 47 (L): H 6.739 6.739 7.193 -0.454 RESID 48 (K): N 118.246 118.246 119.001 -0.755 RESID 48 (K): HA 3.081 3.081 4.071 -0.990 RESID 48 (K): C 178.700 178.700 179.019 -0.319 RESID 48 (K): CA 59.712 59.712 60.278 -0.566 RESID 48 (K): CB 32.411 32.411 31.934 0.477 RESID 48 (K): H 7.556 7.556 8.172 -0.616 RESID 49 (E): N 118.092 118.092 117.529 0.563 RESID 49 (E): HA 3.973 3.973 3.885 0.088 RESID 49 (E): C 179.453 179.453 178.575 0.878 RESID 49 (E): CA 59.627 59.627 59.029 0.598 RESID 49 (E): CB 30.120 30.120 28.782 1.338 RESID 49 (E): H 8.500 8.500 8.153 0.347 RESID 50 (S): N 115.646 115.646 117.060 -1.414 RESID 50 (S): HA 4.260 4.260 4.152 0.108 RESID 50 (S): C 177.171 177.171 176.634 0.537 RESID 50 (S): CA 61.947 61.947 61.276 0.671 RESID 50 (S): CB 63.258 63.258 63.067 0.191 RESID 50 (S): H 7.966 7.966 7.822 0.144 RESID 51 (Y): N 122.610 122.610 119.517 3.093 RESID 51 (Y): HA 4.026 4.026 4.473 -0.447 RESID 51 (Y): C 177.374 177.374 177.188 0.186 RESID 51 (Y): CA 63.608 63.608 59.797 3.811 RESID 51 (Y): CB 38.618 38.618 37.589 1.029 RESID 51 (Y): H 8.833 8.833 8.027 0.806 RESID 52 (C): N 117.395 117.395 119.616 -2.221 RESID 52 (C): HA 3.915 3.915 3.742 0.173 RESID 52 (C): C 177.182 177.182 176.595 0.587 RESID 52 (C): CA 65.108 65.108 64.383 0.725 RESID 52 (C): CB 26.151 26.151 27.185 -1.034 RESID 52 (C): H 8.676 8.676 7.487 1.189 RESID 53 (Q): N 119.196 119.196 119.013 0.183 RESID 53 (Q): HA 4.109 4.109 3.982 0.127 RESID 53 (Q): C 179.105 179.105 178.174 0.931 RESID 53 (Q): CA 58.973 58.973 58.341 0.632 RESID 53 (Q): CB 28.211 28.211 27.985 0.226 RESID 53 (Q): H 8.322 8.322 8.182 0.140 RESID 54 (R): N 120.139 120.139 119.168 0.971 RESID 54 (R): HA 4.018 4.018 4.105 -0.087 RESID 54 (R): C 178.300 178.300 178.600 -0.300 RESID 54 (R): CA 58.552 58.552 58.179 0.373 RESID 54 (R): CB 29.669 29.669 29.746 -0.077 RESID 54 (R): H 8.011 8.011 7.719 0.292 RESID 55 (Q): N 114.160 114.160 115.577 -1.417 RESID 55 (Q): HA 4.251 4.251 4.361 -0.110 RESID 55 (Q): C 176.410 176.410 176.990 -0.580 RESID 55 (Q): CA 55.119 55.119 57.212 -2.093 RESID 55 (Q): CB 29.424 29.424 29.776 -0.352 RESID 55 (Q): H 7.806 7.806 7.681 0.125 RESID 56 (G): N 109.749 109.749 107.592 2.157 RESID 56 (G): C 174.908 174.908 174.027 0.881 RESID 56 (G): CA 46.658 46.658 45.235 1.423 RESID 56 (G): H 7.932 7.932 7.733 0.199 RESID 57 (V): N 111.990 111.990 115.323 -3.333 RESID 57 (V): HA 4.941 4.941 4.672 0.269 RESID 57 (V): CA 57.534 57.534 58.104 -0.570 RESID 57 (V): CB 32.697 32.697 33.710 -1.013 RESID 57 (V): H 7.651 7.651 7.530 0.121 RESID 58 (P): HA 4.528 4.528 4.451 0.077 RESID 58 (P): C 179.169 179.169 177.232 1.937 RESID 58 (P): CA 62.211 62.211 62.444 -0.233 RESID 58 (P): CB 32.543 32.543 32.660 -0.117 RESID 59 (M): N 124.522 124.522 118.743 5.779 RESID 59 (M): HA 4.703 4.703 4.218 0.485 RESID 59 (M): C 177.459 177.459 175.758 1.701 RESID 59 (M): CA 58.247 58.247 57.733 0.514 RESID 59 (M): CB 32.795 32.795 32.528 0.267 RESID 59 (M): H 9.002 9.002 8.520 0.482 RESID 60 (N): N 113.185 113.185 113.005 0.180 RESID 60 (N): HA 4.673 4.673 4.637 0.036 RESID 60 (N): C 175.674 175.674 176.097 -0.423 RESID 60 (N): CA 53.935 53.935 53.427 0.508 RESID 60 (N): CB 37.217 37.217 37.629 -0.412 RESID 60 (N): H 8.424 8.424 8.093 0.331 RESID 61 (S): N 113.092 113.092 114.874 -1.782 RESID 61 (S): HA 4.500 4.500 4.515 -0.015 RESID 61 (S): C 173.455 173.455 173.726 -0.271 RESID 61 (S): CA 59.609 59.609 60.413 -0.803 RESID 61 (S): CB 64.812 64.812 64.154 0.657 RESID 61 (S): H 7.931 7.931 7.629 0.302 RESID 62 (L): N 120.961 120.961 116.915 4.046 RESID 62 (L): HA 5.109 5.109 5.110 -0.001 RESID 62 (L): C 175.588 175.588 175.809 -0.221 RESID 62 (L): CA 53.575 53.575 52.931 0.644 RESID 62 (L): CB 46.262 46.262 44.648 1.614 RESID 62 (L): H 7.265 7.265 7.180 0.085 RESID 63 (R): N 120.142 120.142 119.716 0.426 RESID 63 (R): HA 4.668 4.668 4.389 0.279 RESID 63 (R): C 172.784 172.784 175.009 -2.225 RESID 63 (R): CA 54.488 54.488 54.693 -0.205 RESID 63 (R): CB 33.111 33.111 32.246 0.865 RESID 63 (R): H 8.993 8.993 8.822 0.171 RESID 64 (F): N 122.537 122.537 122.940 -0.403 RESID 64 (F): HA 4.959 4.959 5.530 -0.571 RESID 64 (F): C 174.150 174.150 174.330 -0.180 RESID 64 (F): CA 56.347 56.347 54.772 1.575 RESID 64 (F): CB 40.762 40.762 39.387 1.375 RESID 64 (F): H 8.923 8.923 8.116 0.807 RESID 65 (L): N 124.212 124.212 120.017 4.195 RESID 65 (L): HA 5.290 5.290 5.689 -0.399 RESID 65 (L): C 175.903 175.903 174.378 1.525 RESID 65 (L): CA 53.729 53.729 53.502 0.227 RESID 65 (L): CB 46.385 46.385 46.237 0.148 RESID 65 (L): H 9.738 9.738 9.150 0.588 RESID 66 (F): N 119.384 119.384 120.584 -1.200 RESID 66 (F): HA 5.202 5.202 4.989 0.213 RESID 66 (F): C 175.017 175.017 174.798 0.219 RESID 66 (F): CA 56.291 56.291 57.771 -1.480 RESID 66 (F): CB 41.700 41.700 42.737 -1.037 RESID 66 (F): H 8.968 8.968 9.052 -0.084 RESID 67 (E): N 129.196 129.196 124.700 4.496 RESID 67 (E): HA 3.540 3.540 3.591 -0.051 RESID 67 (E): C 176.778 176.778 176.107 0.671 RESID 67 (E): CA 56.769 56.769 56.745 0.024 RESID 67 (E): CB 26.897 26.897 27.340 -0.443 RESID 67 (E): H 9.381 9.381 8.718 0.663 RESID 68 (G): N 103.263 103.263 105.145 -1.882 RESID 68 (G): C 173.651 173.651 173.177 0.474 RESID 68 (G): CA 45.476 45.476 44.870 0.606 RESID 68 (G): H 8.858 8.858 8.248 0.610 RESID 69 (Q): N 120.732 120.732 118.469 2.263 RESID 69 (Q): HA 4.589 4.589 4.717 -0.128 RESID 69 (Q): C 175.204 175.204 174.443 0.761 RESID 69 (Q): CA 53.776 53.776 54.213 -0.437 RESID 69 (Q): CB 30.660 30.660 32.050 -1.390 RESID 69 (Q): H 7.996 7.996 8.106 -0.110 RESID 70 (R): N 125.102 125.102 123.730 1.372 RESID 70 (R): HA 4.395 4.395 4.731 -0.336 RESID 70 (R): C 177.004 177.004 176.094 0.910 RESID 70 (R): CA 57.305 57.305 56.171 1.134 RESID 70 (R): CB 30.511 30.511 31.105 -0.594 RESID 70 (R): H 8.823 8.823 8.734 0.089 RESID 71 (I): N 126.949 126.949 122.407 4.542 RESID 71 (I): HA 4.477 4.477 4.492 -0.015 RESID 71 (I): C 176.145 176.145 175.016 1.129 RESID 71 (I): CA 61.337 61.337 58.928 2.409 RESID 71 (I): CB 39.067 39.067 36.856 2.211 RESID 71 (I): H 9.020 9.020 8.420 0.600 RESID 72 (A): N 139.307 139.307 128.780 10.527 RESID 72 (A): HA 4.334 4.334 4.393 -0.059 RESID 72 (A): C 177.973 177.973 178.008 -0.035 RESID 72 (A): CA 50.785 50.785 50.167 0.618 RESID 72 (A): CB 18.407 18.407 20.651 -2.244 RESID 72 (A): H 10.910 10.910 7.829 3.081 RESID 73 (D): N 120.493 120.493 118.936 1.557 RESID 73 (D): HA 3.823 3.823 4.217 -0.394 RESID 73 (D): C 176.104 176.104 176.045 0.059 RESID 73 (D): CA 57.113 57.113 56.529 0.584 RESID 73 (D): CB 40.032 40.032 40.559 -0.527 RESID 73 (D): H 8.770 8.770 8.623 0.147 RESID 74 (N): N 109.526 109.526 115.485 -5.959 RESID 74 (N): HA 4.245 4.245 3.920 0.326 RESID 74 (N): C 176.050 176.050 174.733 1.317 RESID 74 (N): CA 52.073 52.073 52.535 -0.462 RESID 74 (N): CB 37.343 37.343 38.482 -1.139 RESID 74 (N): H 7.738 7.738 8.047 -0.309 RESID 75 (H): N 119.821 119.821 119.751 0.070 RESID 75 (H): HA 4.908 4.908 4.531 0.377 RESID 75 (H): C 175.680 175.680 174.340 1.340 RESID 75 (H): CA 56.606 56.606 56.023 0.583 RESID 75 (H): CB 33.549 33.549 31.191 2.358 RESID 75 (H): H 7.149 7.149 7.516 -0.367 RESID 76 (T): N 108.304 108.304 114.599 -6.295 RESID 76 (T): HA 5.197 5.197 5.112 0.085 RESID 76 (T): CA 57.594 57.594 58.145 -0.551 RESID 76 (T): CB 70.033 70.033 70.832 -0.799 RESID 76 (T): H 7.303 7.303 8.328 -1.025 RESID 77 (P): HA 4.241 4.241 4.233 0.008 RESID 77 (P): C 178.445 178.445 178.307 0.138 RESID 77 (P): CA 65.724 65.724 65.276 0.448 RESID 77 (P): CB 32.479 32.479 32.064 0.415 RESID 78 (K): N 115.329 115.329 117.059 -1.730 RESID 78 (K): HA 3.956 3.956 4.073 -0.117 RESID 78 (K): C 179.328 179.328 178.862 0.466 RESID 78 (K): CA 59.012 59.012 59.245 -0.233 RESID 78 (K): CB 32.845 32.845 31.511 1.334 RESID 78 (K): H 8.073 8.073 7.591 0.482 RESID 79 (E): N 120.840 120.840 119.431 1.409 RESID 79 (E): HA 3.957 3.957 4.117 -0.160 RESID 79 (E): C 178.566 178.566 178.501 0.065 RESID 79 (E): CA 58.790 58.790 58.404 0.386 RESID 79 (E): CB 30.290 30.290 29.333 0.957 RESID 79 (E): H 7.978 7.978 7.542 0.436 RESID 80 (L): N 115.072 115.072 117.423 -2.351 RESID 80 (L): HA 4.222 4.222 4.303 -0.081 RESID 80 (L): C 176.602 176.602 177.609 -1.007 RESID 80 (L): CA 54.613 54.613 55.320 -0.707 RESID 80 (L): CB 42.453 42.453 42.225 0.228 RESID 80 (L): H 7.486 7.486 7.987 -0.501 RESID 81 (G): N 108.019 108.019 106.458 1.561 RESID 81 (G): C 175.390 175.390 174.227 1.163 RESID 81 (G): CA 46.622 46.622 45.045 1.577 RESID 81 (G): H 7.644 7.644 7.324 0.320 RESID 82 (M): N 117.606 117.606 118.753 -1.147 RESID 82 (M): HA 4.185 4.185 5.005 -0.820 RESID 82 (M): C 174.482 174.482 175.283 -0.801 RESID 82 (M): CA 57.019 57.019 55.083 1.936 RESID 82 (M): CB 34.089 34.089 35.428 -1.339 RESID 82 (M): H 7.628 7.628 8.203 -0.575 RESID 83 (E): N 120.980 120.980 117.935 3.045 RESID 83 (E): HA 4.457 4.457 4.805 -0.348 RESID 83 (E): C 174.297 174.297 175.509 -1.212 RESID 83 (E): CA 53.875 53.875 54.028 -0.153 RESID 83 (E): CB 33.937 33.937 31.967 1.970 RESID 83 (E): H 9.314 9.314 8.415 0.899 RESID 84 (E): N 119.063 119.063 119.373 -0.310 RESID 84 (E): HA 4.199 4.199 4.151 0.048 RESID 84 (E): C 177.527 177.527 176.655 0.872 RESID 84 (E): CA 58.549 58.549 57.420 1.129 RESID 84 (E): CB 29.993 29.993 29.670 0.323 RESID 84 (E): H 8.341 8.341 8.587 -0.246 RESID 85 (E): N 118.840 118.840 119.619 -0.779 RESID 85 (E): HA 3.645 3.645 3.891 -0.246 RESID 85 (E): C 175.047 175.047 175.478 -0.431 RESID 85 (E): CA 58.846 58.846 58.045 0.801 RESID 85 (E): CB 26.691 26.691 28.950 -2.259 RESID 85 (E): H 9.357 9.357 9.168 0.189 RESID 86 (D): N 120.217 120.217 119.539 0.678 RESID 86 (D): HA 4.880 4.880 4.557 0.323 RESID 86 (D): C 174.417 174.417 174.739 -0.322 RESID 86 (D): CA 55.822 55.822 55.353 0.469 RESID 86 (D): CB 41.926 41.926 42.235 -0.309 RESID 86 (D): H 8.155 8.155 7.663 0.492 RESID 87 (V): N 116.641 116.641 120.220 -3.579 RESID 87 (V): HA 4.924 4.924 5.142 -0.218 RESID 87 (V): C 176.064 176.064 174.595 1.469 RESID 87 (V): CA 61.311 61.311 60.313 0.998 RESID 87 (V): CB 35.067 35.067 35.277 -0.210 RESID 87 (V): H 8.191 8.191 8.309 -0.118 RESID 88 (I): N 127.353 127.353 126.682 0.671 RESID 88 (I): HA 4.845 4.845 4.654 0.191 RESID 88 (I): C 174.967 174.967 173.890 1.077 RESID 88 (I): CA 59.381 59.381 59.667 -0.286 RESID 88 (I): CB 40.984 40.984 41.046 -0.062 RESID 88 (I): H 9.165 9.165 8.940 0.225 RESID 89 (E): N 125.851 125.851 123.483 2.368 RESID 89 (E): HA 4.820 4.820 4.693 0.127 RESID 89 (E): C 175.262 175.262 174.846 0.416 RESID 89 (E): CA 55.158 55.158 54.628 0.530 RESID 89 (E): CB 33.359 33.359 32.417 0.942 RESID 89 (E): H 8.858 8.858 8.627 0.231 RESID 90 (V): N 119.735 119.735 125.608 -5.873 RESID 90 (V): HA 4.817 4.817 5.426 -0.609 RESID 90 (V): C 174.870 174.870 174.604 0.266 RESID 90 (V): CA 59.412 59.412 60.681 -1.270 RESID 90 (V): CB 34.031 34.031 34.399 -0.368 RESID 90 (V): H 7.770 7.770 8.017 -0.247 RESID 91 (Y): N 124.243 124.243 124.840 -0.597 RESID 91 (Y): HA 4.621 4.621 4.746 -0.125 RESID 91 (Y): C 174.588 174.588 174.548 0.040 RESID 91 (Y): CA 56.018 56.018 56.838 -0.820 RESID 91 (Y): CB 42.641 42.641 42.193 0.448 RESID 91 (Y): H 8.540 8.540 9.163 -0.623 RESID 92 (Q): N 120.784 120.784 119.670 1.114 RESID 92 (Q): HA 4.529 4.529 4.753 -0.224 RESID 92 (Q): C 176.679 176.679 175.895 0.784 RESID 92 (Q): CA 56.135 56.135 55.255 0.880 RESID 92 (Q): CB 29.342 29.342 30.132 -0.790 RESID 92 (Q): H 8.726 8.726 8.795 -0.069 RESID 93 (E): N 125.131 125.131 124.073 1.058 RESID 93 (E): HA 4.364 4.364 4.561 -0.197 RESID 93 (E): C 176.244 176.244 176.679 -0.435 RESID 93 (E): CA 56.111 56.111 55.516 0.595 RESID 93 (E): CB 30.517 30.517 30.328 0.189 RESID 93 (E): H 8.419 8.419 9.112 -0.693 RESID 94 (Q): N 122.912 122.912 120.667 2.245 RESID 94 (Q): HA 4.439 4.439 4.161 0.278 RESID 94 (Q): C 176.135 176.135 176.235 -0.100 RESID 94 (Q): CA 55.585 55.585 57.123 -1.538 RESID 94 (Q): CB 29.513 29.513 29.252 0.261 RESID 94 (Q): H 8.780 8.780 7.926 0.854 RESID 95 (T): N 116.094 116.094 111.502 4.592 RESID 95 (T): HA 4.294 4.294 4.553 -0.259 RESID 95 (T): C 175.136 175.136 173.543 1.593 RESID 95 (T): CA 61.971 61.971 61.503 0.468 RESID 95 (T): CB 69.829 69.829 69.468 0.361 RESID 95 (T): H 8.392 8.392 8.145 0.247 RESID 96 (G): N 111.858 111.858 112.986 -1.128 RESID 96 (G): C 173.704 173.704 173.784 -0.080 RESID 96 (G): CA 45.424 45.424 45.710 -0.286 RESID 96 (G): H 8.508 8.508 8.650 -0.142 N HA C CA CB H RESID 3 (D): 3.731 -0.090 1.869 0.252 -0.673 0.455 RESID 4 (Q): -2.165 -0.219 0.660 -0.081 -0.456 -0.573 RESID 5 (E): -0.075 -0.407 1.086 1.321 -1.226 0.007 RESID 6 (A): 3.113 -0.295 0.700 0.444 -1.102 -0.147 RESID 7 (K): -0.376 -0.169 ----- 0.569 -1.164 -0.082 RESID 8 (P): ----- -0.218 0.645 0.184 0.503 ----- RESID 9 (S): -2.982 -0.160 -0.108 -0.078 -0.262 0.251 RESID 10 (T): -1.091 -0.166 2.556 -0.020 -0.291 -0.016 RESID 11 (E): 0.686 -0.172 1.243 1.020 -1.766 0.021 RESID 12 (D): -1.363 -0.037 0.708 -0.730 1.204 -0.108 RESID 13 (L): 0.520 -0.272 0.088 0.653 -0.774 0.390 RESID 14 (G): -0.332 ----- -0.285 0.713 ----- -0.119 RESID 15 (D): 0.752 -0.180 0.733 0.517 0.417 -0.458 RESID 16 (K): 3.211 -0.209 1.656 1.290 -4.426 0.594 RESID 17 (K): 2.532 -0.386 1.345 0.197 -1.202 -0.011 RESID 18 (E): 0.756 -0.497 1.593 2.104 -0.877 0.048 RESID 19 (G): 0.934 ----- 0.089 0.622 ----- -0.368 RESID 20 (E): 0.901 0.249 0.164 -0.751 2.571 -0.263 RESID 21 (Y): 4.563 -0.334 1.674 1.480 1.108 1.195 RESID 22 (I): 1.950 0.086 -0.913 0.460 0.772 0.170 RESID 23 (K): 4.626 -0.038 0.001 0.303 -0.753 0.302 RESID 24 (L): 2.527 -0.131 1.373 -1.158 -0.510 0.019 RESID 25 (K): 0.545 -0.024 0.006 1.452 -1.526 0.057 RESID 26 (V): -0.631 0.372 1.589 0.732 -3.349 0.449 RESID 27 (I): 1.130 0.624 0.921 1.294 2.077 0.667 RESID 28 (G): 0.972 ----- 0.117 0.387 ----- 0.499 RESID 29 (Q): 0.199 0.112 -0.628 -0.136 0.601 -0.010 RESID 30 (D): 0.481 -0.089 0.389 -0.105 -0.641 0.341 RESID 31 (S): -1.912 -0.121 0.186 1.280 -0.265 0.048 RESID 32 (S): 1.005 -0.040 -0.603 0.037 0.618 -0.014 RESID 33 (E): -7.649 0.043 -0.603 -0.468 2.168 0.048 RESID 34 (I): -0.758 -0.136 -0.302 0.892 1.138 0.046 RESID 35 (H): 0.918 0.644 0.240 0.861 -0.624 0.058 RESID 36 (F): -0.355 -0.015 0.604 0.755 3.491 0.907 RESID 37 (K): 1.159 -0.898 0.891 -0.094 0.015 0.249 RESID 38 (V): 0.732 0.433 -0.182 0.097 -0.206 0.387 RESID 39 (K): 0.811 -0.627 1.871 0.065 -2.897 0.088 RESID 40 (M): 2.549 -0.378 -0.789 -0.643 -2.143 -0.481 RESID 41 (T): -9.389 -0.025 0.354 -1.730 0.079 -0.962 RESID 42 (T): 4.380 -0.201 0.801 2.199 -0.555 -0.245 RESID 43 (H): 4.675 -0.133 1.764 1.219 -0.807 0.231 RESID 44 (L): 0.341 -0.197 -0.849 3.401 0.081 0.372 RESID 45 (K): 2.222 -0.194 -1.022 1.272 2.163 0.742 RESID 46 (K): -4.603 -0.056 0.543 -0.341 -0.092 0.026 RESID 47 (L): 0.343 -0.092 -0.488 0.991 0.276 -0.454 RESID 48 (K): -0.755 -0.990 -0.319 -0.566 0.477 -0.616 RESID 49 (E): 0.563 0.088 0.878 0.598 1.338 0.347 RESID 50 (S): -1.414 0.108 0.537 0.671 0.191 0.144 RESID 51 (Y): 3.093 -0.447 0.186 3.811 1.029 0.806 RESID 52 (C): -2.221 0.173 0.587 0.725 -1.034 1.189 RESID 53 (Q): 0.183 0.127 0.931 0.632 0.226 0.140 RESID 54 (R): 0.971 -0.087 -0.300 0.373 -0.077 0.292 RESID 55 (Q): -1.417 -0.110 -0.580 -2.093 -0.352 0.125 RESID 56 (G): 2.157 ----- 0.881 1.423 ----- 0.199 RESID 57 (V): -3.333 0.269 ----- -0.570 -1.013 0.121 RESID 58 (P): ----- 0.077 1.937 -0.233 -0.117 ----- RESID 59 (M): 5.779 0.485 1.701 0.514 0.267 0.482 RESID 60 (N): 0.180 0.036 -0.423 0.508 -0.412 0.331 RESID 61 (S): -1.782 -0.015 -0.271 -0.803 0.657 0.302 RESID 62 (L): 4.046 -0.001 -0.221 0.644 1.614 0.085 RESID 63 (R): 0.426 0.279 -2.225 -0.205 0.865 0.171 RESID 64 (F): -0.403 -0.571 -0.180 1.575 1.375 0.807 RESID 65 (L): 4.195 -0.399 1.525 0.227 0.148 0.588 RESID 66 (F): -1.200 0.213 0.219 -1.480 -1.037 -0.084 RESID 67 (E): 4.496 -0.051 0.671 0.024 -0.443 0.663 RESID 68 (G): -1.882 ----- 0.474 0.606 ----- 0.610 RESID 69 (Q): 2.263 -0.128 0.761 -0.437 -1.390 -0.110 RESID 70 (R): 1.372 -0.336 0.910 1.134 -0.594 0.089 RESID 71 (I): 4.542 -0.015 1.129 2.409 2.211 0.600 RESID 72 (A): 10.527 -0.059 -0.035 0.618 -2.244 3.081 RESID 73 (D): 1.557 -0.394 0.059 0.584 -0.527 0.147 RESID 74 (N): -5.959 0.326 1.317 -0.462 -1.139 -0.309 RESID 75 (H): 0.070 0.377 1.340 0.583 2.358 -0.367 RESID 76 (T): -6.295 0.085 ----- -0.551 -0.799 -1.025 RESID 77 (P): ----- 0.008 0.138 0.448 0.415 ----- RESID 78 (K): -1.730 -0.117 0.466 -0.233 1.334 0.482 RESID 79 (E): 1.409 -0.160 0.065 0.386 0.957 0.436 RESID 80 (L): -2.351 -0.081 -1.007 -0.707 0.228 -0.501 RESID 81 (G): 1.561 ----- 1.163 1.577 ----- 0.320 RESID 82 (M): -1.147 -0.820 -0.801 1.936 -1.339 -0.575 RESID 83 (E): 3.045 -0.348 -1.212 -0.153 1.970 0.899 RESID 84 (E): -0.310 0.048 0.872 1.129 0.323 -0.246 RESID 85 (E): -0.779 -0.246 -0.431 0.801 -2.259 0.189 RESID 86 (D): 0.678 0.323 -0.322 0.469 -0.309 0.492 RESID 87 (V): -3.579 -0.218 1.469 0.998 -0.210 -0.118 RESID 88 (I): 0.671 0.191 1.077 -0.286 -0.062 0.225 RESID 89 (E): 2.368 0.127 0.416 0.530 0.942 0.231 RESID 90 (V): -5.873 -0.609 0.266 -1.270 -0.368 -0.247 RESID 91 (Y): -0.597 -0.125 0.040 -0.820 0.448 -0.623 RESID 92 (Q): 1.114 -0.224 0.784 0.880 -0.790 -0.069 RESID 93 (E): 1.058 -0.197 -0.435 0.595 0.189 -0.693 RESID 94 (Q): 2.245 0.278 -0.100 -1.538 0.261 0.854 RESID 95 (T): 4.592 -0.259 1.593 0.468 0.361 0.247 RESID 96 (G): -1.128 ----- -0.080 -0.286 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 92 Average Difference: -0.428 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 102 Average Difference: 0.082 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 92 Average Difference: -0.410 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 95 Average Difference: -0.392 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 88 Average Difference: 0.057 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 92 Average Difference: -0.150 +/- 0.533 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 113.894 2.473 RESID 2 (S): HA 4.458 4.458 4.568 -0.110 RESID 2 (S): C 174.579 174.579 175.092 -0.513 RESID 2 (S): CA 58.539 58.539 58.291 0.248 RESID 2 (S): CB 63.940 63.940 63.610 0.330 RESID 2 (S): H 8.127 8.127 8.152 -0.025 RESID 3 (D): N 122.355 122.355 120.598 1.757 RESID 3 (D): HA 4.566 4.566 4.642 -0.076 RESID 3 (D): C 176.445 176.445 175.160 1.285 RESID 3 (D): CA 54.819 54.819 54.243 0.576 RESID 3 (D): CB 40.939 40.939 38.711 2.228 RESID 3 (D): H 8.360 8.360 8.526 -0.166 RESID 4 (Q): N 119.955 119.955 117.804 2.151 RESID 4 (Q): HA 4.262 4.262 4.457 -0.195 RESID 4 (Q): C 176.138 176.138 174.079 2.059 RESID 4 (Q): CA 55.933 55.933 55.331 0.602 RESID 4 (Q): CB 29.411 29.411 30.795 -1.384 RESID 4 (Q): H 8.250 8.250 7.724 0.526 RESID 5 (E): N 121.392 121.392 119.240 2.152 RESID 5 (E): HA 4.203 4.203 4.541 -0.338 RESID 5 (E): C 176.137 176.137 174.564 1.573 RESID 5 (E): CA 56.480 56.480 55.604 0.876 RESID 5 (E): CB 30.261 30.261 30.946 -0.685 RESID 5 (E): H 8.292 8.292 8.402 -0.110 RESID 6 (A): N 125.339 125.339 124.327 1.012 RESID 6 (A): HA 4.261 4.261 4.583 -0.322 RESID 6 (A): C 177.348 177.348 177.512 -0.164 RESID 6 (A): CA 52.319 52.319 51.758 0.561 RESID 6 (A): CB 19.120 19.120 19.140 -0.020 RESID 6 (A): H 8.253 8.253 8.331 -0.078 RESID 7 (K): N 122.299 122.299 124.823 -2.524 RESID 7 (K): HA 4.573 4.573 4.820 -0.247 RESID 7 (K): CA 54.062 54.062 52.978 1.084 RESID 7 (K): CB 32.588 32.588 32.871 -0.283 RESID 7 (K): H 8.302 8.302 8.346 -0.044 RESID 8 (P): HA 4.425 4.425 4.397 0.028 RESID 8 (P): C 177.020 177.020 176.620 0.400 RESID 8 (P): CA 63.029 63.029 63.610 -0.581 RESID 8 (P): CB 32.158 32.158 31.798 0.360 RESID 9 (S): N 116.888 116.888 114.878 2.010 RESID 9 (S): HA 4.479 4.479 4.224 0.255 RESID 9 (S): C 174.261 174.261 173.866 0.395 RESID 9 (S): CA 58.299 58.299 59.142 -0.843 RESID 9 (S): CB 63.848 63.848 62.083 1.766 RESID 9 (S): H 8.596 8.596 8.613 -0.017 RESID 10 (T): N 115.838 115.838 114.948 0.890 RESID 10 (T): HA 4.334 4.334 4.349 -0.015 RESID 10 (T): C 176.158 176.158 175.120 1.038 RESID 10 (T): CA 61.966 61.966 62.954 -0.988 RESID 10 (T): CB 69.581 69.581 69.201 0.380 RESID 10 (T): H 8.247 8.247 7.948 0.299 RESID 11 (E): N 122.975 122.975 125.958 -2.983 RESID 11 (E): HA 4.237 4.237 4.473 -0.236 RESID 11 (E): C 175.920 175.920 174.745 1.175 RESID 11 (E): CA 56.779 56.779 56.126 0.653 RESID 11 (E): CB 29.869 29.869 30.785 -0.916 RESID 11 (E): H 8.355 8.355 8.485 -0.130 RESID 12 (D): N 122.117 122.117 124.692 -2.575 RESID 12 (D): HA 4.562 4.562 4.862 -0.300 RESID 12 (D): C 176.402 176.402 175.695 0.707 RESID 12 (D): CA 54.224 54.224 53.885 0.339 RESID 12 (D): CB 41.161 41.161 42.387 -1.226 RESID 12 (D): H 8.411 8.411 8.423 -0.012 RESID 13 (L): N 123.695 123.695 122.853 0.842 RESID 13 (L): HA 4.306 4.306 4.615 -0.309 RESID 13 (L): C 178.231 178.231 177.979 0.252 RESID 13 (L): CA 55.384 55.384 54.685 0.699 RESID 13 (L): CB 42.132 42.132 42.851 -0.719 RESID 13 (L): H 8.391 8.391 8.516 -0.125 RESID 14 (G): N 108.928 108.928 110.207 -1.279 RESID 14 (G): C 174.014 174.014 174.057 -0.043 RESID 14 (G): CA 45.600 45.600 44.689 0.911 RESID 14 (G): H 8.456 8.456 8.636 -0.180 RESID 15 (D): N 120.427 120.427 120.015 0.412 RESID 15 (D): HA 4.544 4.544 4.695 -0.151 RESID 15 (D): C 176.810 176.810 175.910 0.900 RESID 15 (D): CA 54.389 54.389 54.528 -0.139 RESID 15 (D): CB 41.153 41.153 41.318 -0.165 RESID 15 (D): H 8.207 8.207 8.329 -0.122 RESID 16 (K): N 121.257 121.257 120.879 0.378 RESID 16 (K): HA 4.269 4.269 4.513 -0.244 RESID 16 (K): C 176.470 176.470 176.057 0.413 RESID 16 (K): CA 56.579 56.579 55.925 0.654 RESID 16 (K): CB 29.470 29.470 33.256 -3.786 RESID 16 (K): H 8.302 8.302 7.825 0.477 RESID 17 (K): N 122.205 122.205 122.794 -0.589 RESID 17 (K): HA 4.267 4.267 4.447 -0.180 RESID 17 (K): C 176.837 176.837 176.788 0.049 RESID 17 (K): CA 56.177 56.177 55.453 0.724 RESID 17 (K): CB 32.684 32.684 33.426 -0.742 RESID 17 (K): H 8.383 8.383 8.420 -0.037 RESID 18 (E): N 121.859 121.859 118.262 3.597 RESID 18 (E): HA 4.252 4.252 4.375 -0.123 RESID 18 (E): C 176.964 176.964 175.951 1.013 RESID 18 (E): CA 57.094 57.094 55.543 1.551 RESID 18 (E): CB 30.261 30.261 30.445 -0.184 RESID 18 (E): H 8.497 8.497 8.240 0.257 RESID 19 (G): N 109.716 109.716 108.015 1.701 RESID 19 (G): C 173.520 173.520 173.682 -0.162 RESID 19 (G): CA 45.386 45.386 45.133 0.253 RESID 19 (G): H 8.447 8.447 8.731 -0.284 RESID 20 (E): N 119.640 119.640 118.947 0.693 RESID 20 (E): HA 4.255 4.255 3.905 0.350 RESID 20 (E): C 175.453 175.453 174.819 0.634 RESID 20 (E): CA 56.726 56.726 57.491 -0.765 RESID 20 (E): CB 30.806 30.806 28.659 2.147 RESID 20 (E): H 8.227 8.227 8.660 -0.433 RESID 21 (Y): N 119.301 119.301 113.432 5.869 RESID 21 (Y): HA 5.083 5.083 5.328 -0.245 RESID 21 (Y): C 175.805 175.805 174.330 1.475 RESID 21 (Y): CA 57.427 57.427 55.832 1.595 RESID 21 (Y): CB 41.620 41.620 40.728 0.892 RESID 21 (Y): H 8.367 8.367 7.283 1.084 RESID 22 (I): N 116.642 116.642 116.417 0.225 RESID 22 (I): HA 4.787 4.787 4.638 0.149 RESID 22 (I): C 173.467 173.467 174.400 -0.933 RESID 22 (I): CA 59.685 59.685 59.333 0.352 RESID 22 (I): CB 42.383 42.383 41.606 0.777 RESID 22 (I): H 9.151 9.151 9.183 -0.032 RESID 23 (K): N 124.306 124.306 119.384 4.922 RESID 23 (K): HA 5.289 5.289 5.286 0.003 RESID 23 (K): C 175.553 175.553 175.705 -0.152 RESID 23 (K): CA 55.629 55.629 55.212 0.416 RESID 23 (K): CB 33.744 33.744 34.594 -0.850 RESID 23 (K): H 8.623 8.623 8.290 0.333 RESID 24 (L): N 124.177 124.177 121.142 3.035 RESID 24 (L): HA 4.974 4.974 5.041 -0.067 RESID 24 (L): C 175.910 175.910 174.277 1.633 RESID 24 (L): CA 52.835 52.835 54.190 -1.355 RESID 24 (L): CB 46.661 46.661 47.549 -0.888 RESID 24 (L): H 8.940 8.940 8.845 0.095 RESID 25 (K): N 120.635 120.635 120.623 0.012 RESID 25 (K): HA 4.714 4.714 4.845 -0.131 RESID 25 (K): C 174.125 174.125 174.063 0.062 RESID 25 (K): CA 55.122 55.122 53.529 1.593 RESID 25 (K): CB 34.919 34.919 36.431 -1.512 RESID 25 (K): H 8.621 8.621 8.564 0.057 RESID 26 (V): N 124.130 124.130 124.478 -0.348 RESID 26 (V): HA 5.043 5.043 4.654 0.389 RESID 26 (V): C 176.195 176.195 174.201 1.994 RESID 26 (V): CA 61.193 61.193 60.148 1.045 RESID 26 (V): CB 32.270 32.270 35.433 -3.163 RESID 26 (V): H 9.113 9.113 8.689 0.424 RESID 27 (I): N 128.245 128.245 126.527 1.718 RESID 27 (I): HA 5.012 5.012 4.361 0.651 RESID 27 (I): C 175.976 175.976 174.946 1.030 RESID 27 (I): CA 59.910 59.910 58.660 1.250 RESID 27 (I): CB 39.851 39.851 37.574 2.277 RESID 27 (I): H 9.063 9.063 8.435 0.628 RESID 28 (G): N 113.332 113.332 112.644 0.688 RESID 28 (G): C 175.505 175.505 175.361 0.144 RESID 28 (G): CA 43.958 43.958 43.720 0.238 RESID 28 (G): H 8.485 8.485 7.954 0.531 RESID 29 (Q): N 120.493 120.493 120.139 0.354 RESID 29 (Q): HA 4.113 4.113 4.005 0.108 RESID 29 (Q): C 176.003 176.003 176.599 -0.596 RESID 29 (Q): CA 57.808 57.808 57.904 -0.096 RESID 29 (Q): CB 28.735 28.735 28.275 0.460 RESID 29 (Q): H 8.768 8.768 8.762 0.006 RESID 30 (D): N 118.342 118.342 117.358 0.984 RESID 30 (D): HA 4.537 4.537 4.673 -0.136 RESID 30 (D): C 176.461 176.461 175.455 1.006 RESID 30 (D): CA 53.271 53.271 53.161 0.110 RESID 30 (D): CB 39.867 39.867 40.796 -0.929 RESID 30 (D): H 8.335 8.335 7.920 0.415 RESID 31 (S): N 111.069 111.069 112.289 -1.220 RESID 31 (S): HA 4.044 4.044 4.050 -0.006 RESID 31 (S): C 173.554 173.554 173.462 0.092 RESID 31 (S): CA 60.529 60.529 59.677 0.852 RESID 31 (S): CB 62.268 62.268 61.890 0.378 RESID 31 (S): H 7.997 7.997 8.085 -0.088 RESID 32 (S): N 117.489 117.489 116.489 1.000 RESID 32 (S): HA 4.380 4.380 4.372 0.008 RESID 32 (S): C 173.550 173.550 174.433 -0.883 RESID 32 (S): CA 58.590 58.590 58.708 -0.118 RESID 32 (S): CB 64.008 64.008 63.556 0.452 RESID 32 (S): H 8.081 8.081 7.968 0.113 RESID 33 (E): N 121.738 121.738 129.444 -7.706 RESID 33 (E): HA 5.131 5.131 5.160 -0.029 RESID 33 (E): C 175.317 175.317 175.912 -0.595 RESID 33 (E): CA 55.212 55.212 55.658 -0.446 RESID 33 (E): CB 32.596 32.596 30.387 2.209 RESID 33 (E): H 8.616 8.616 8.375 0.241 RESID 34 (I): N 124.389 124.389 124.887 -0.498 RESID 34 (I): HA 4.359 4.359 4.500 -0.141 RESID 34 (I): C 174.612 174.612 175.037 -0.425 RESID 34 (I): CA 60.266 60.266 59.366 0.900 RESID 34 (I): CB 40.906 40.906 39.939 0.967 RESID 34 (I): H 8.670 8.670 8.469 0.201 RESID 35 (H): N 125.683 125.683 124.426 1.257 RESID 35 (H): HA 5.597 5.597 4.942 0.655 RESID 35 (H): C 174.902 174.902 174.629 0.273 RESID 35 (H): CA 54.765 54.765 54.073 0.692 RESID 35 (H): CB 32.411 32.411 32.521 -0.110 RESID 35 (H): H 8.699 8.699 8.704 -0.005 RESID 36 (F): N 119.920 119.920 120.083 -0.163 RESID 36 (F): HA 4.949 4.949 5.047 -0.098 RESID 36 (F): C 174.000 174.000 173.414 0.586 RESID 36 (F): CA 57.003 57.003 56.215 0.787 RESID 36 (F): CB 44.431 44.431 41.084 3.347 RESID 36 (F): H 9.103 9.103 8.073 1.030 RESID 37 (K): N 123.747 123.747 122.342 1.405 RESID 37 (K): HA 4.294 4.294 5.225 -0.931 RESID 37 (K): C 176.145 176.145 175.118 1.027 RESID 37 (K): CA 55.448 55.448 55.540 -0.092 RESID 37 (K): CB 33.467 33.467 33.916 -0.449 RESID 37 (K): H 8.787 8.787 8.485 0.302 RESID 38 (V): N 119.736 119.736 119.069 0.667 RESID 38 (V): HA 4.957 4.957 4.572 0.385 RESID 38 (V): C 174.245 174.245 174.460 -0.215 RESID 38 (V): CA 58.935 58.935 58.723 0.212 RESID 38 (V): CB 35.429 35.429 35.384 0.045 RESID 38 (V): H 9.138 9.138 9.022 0.116 RESID 39 (K): N 122.359 122.359 121.307 1.052 RESID 39 (K): HA 3.837 3.837 4.432 -0.595 RESID 39 (K): C 179.383 179.383 177.299 2.084 RESID 39 (K): CA 56.814 56.814 56.728 0.086 RESID 39 (K): CB 30.576 30.576 33.655 -3.079 RESID 39 (K): H 8.611 8.611 8.530 0.081 RESID 40 (M): N 119.929 119.929 117.354 2.575 RESID 40 (M): HA 4.103 4.103 4.516 -0.413 RESID 40 (M): C 176.546 176.546 177.186 -0.640 RESID 40 (M): CA 57.320 57.320 58.017 -0.697 RESID 40 (M): CB 30.903 30.903 33.303 -2.400 RESID 40 (M): H 8.562 8.562 8.936 -0.374 RESID 41 (T): N 100.263 100.263 110.673 -10.410 RESID 41 (T): HA 4.349 4.349 4.411 -0.062 RESID 41 (T): C 174.506 174.506 174.025 0.481 RESID 41 (T): CA 60.147 60.147 62.089 -1.942 RESID 41 (T): CB 68.836 68.836 68.554 0.282 RESID 41 (T): H 6.974 6.974 7.999 -1.025 RESID 42 (T): N 120.616 120.616 115.739 4.877 RESID 42 (T): HA 4.187 4.187 4.406 -0.219 RESID 42 (T): C 174.052 174.052 172.797 1.255 RESID 42 (T): CA 63.153 63.153 60.259 2.894 RESID 42 (T): CB 69.645 69.645 70.556 -0.911 RESID 42 (T): H 7.192 7.192 7.345 -0.153 RESID 43 (H): N 126.236 126.236 119.927 6.309 RESID 43 (H): HA 4.411 4.411 4.677 -0.266 RESID 43 (H): C 178.431 178.431 176.315 2.116 RESID 43 (H): CA 57.366 57.366 55.525 1.841 RESID 43 (H): CB 30.155 30.155 31.116 -0.961 RESID 43 (H): H 8.807 8.807 8.432 0.375 RESID 44 (L): N 124.757 124.757 123.609 1.148 RESID 44 (L): HA 3.983 3.983 4.223 -0.240 RESID 44 (L): C 177.051 177.051 177.825 -0.774 RESID 44 (L): CA 58.790 58.790 55.040 3.750 RESID 44 (L): CB 41.240 41.240 41.039 0.201 RESID 44 (L): H 9.349 9.349 8.993 0.356 RESID 45 (K): N 121.424 121.424 119.326 2.098 RESID 45 (K): HA 3.584 3.584 3.838 -0.254 RESID 45 (K): C 176.867 176.867 177.858 -0.991 RESID 45 (K): CA 60.662 60.662 59.356 1.306 RESID 45 (K): CB 33.389 33.389 31.099 2.290 RESID 45 (K): H 8.543 8.543 7.947 0.596 RESID 46 (K): N 114.033 114.033 118.752 -4.719 RESID 46 (K): HA 4.087 4.087 4.162 -0.075 RESID 46 (K): C 178.977 178.977 178.561 0.416 RESID 46 (K): CA 58.615 58.615 58.602 0.013 RESID 46 (K): CB 31.643 31.643 31.841 -0.198 RESID 46 (K): H 7.517 7.517 7.523 -0.006 RESID 47 (L): N 121.871 121.871 121.275 0.596 RESID 47 (L): HA 3.660 3.660 3.807 -0.147 RESID 47 (L): C 177.575 177.575 178.022 -0.447 RESID 47 (L): CA 58.514 58.514 57.514 1.000 RESID 47 (L): CB 41.890 41.890 41.871 0.019 RESID 47 (L): H 6.739 6.739 7.523 -0.784 RESID 48 (K): N 118.246 118.246 118.375 -0.129 RESID 48 (K): HA 3.081 3.081 4.109 -1.028 RESID 48 (K): C 178.700 178.700 178.718 -0.018 RESID 48 (K): CA 59.712 59.712 59.581 0.131 RESID 48 (K): CB 32.411 32.411 31.516 0.895 RESID 48 (K): H 7.556 7.556 8.341 -0.785 RESID 49 (E): N 118.092 118.092 118.747 -0.655 RESID 49 (E): HA 3.973 3.973 3.968 0.005 RESID 49 (E): C 179.453 179.453 178.717 0.736 RESID 49 (E): CA 59.627 59.627 58.684 0.943 RESID 49 (E): CB 30.120 30.120 28.673 1.447 RESID 49 (E): H 8.500 8.500 8.016 0.484 RESID 50 (S): N 115.646 115.646 116.797 -1.151 RESID 50 (S): HA 4.260 4.260 4.165 0.095 RESID 50 (S): C 177.171 177.171 176.736 0.435 RESID 50 (S): CA 61.947 61.947 61.488 0.459 RESID 50 (S): CB 63.258 63.258 63.212 0.046 RESID 50 (S): H 7.966 7.966 7.670 0.296 RESID 51 (Y): N 122.610 122.610 119.521 3.089 RESID 51 (Y): HA 4.026 4.026 4.434 -0.408 RESID 51 (Y): C 177.374 177.374 177.126 0.248 RESID 51 (Y): CA 63.608 63.608 59.665 3.943 RESID 51 (Y): CB 38.618 38.618 37.645 0.973 RESID 51 (Y): H 8.833 8.833 8.096 0.737 RESID 52 (C): N 117.395 117.395 119.533 -2.138 RESID 52 (C): HA 3.915 3.915 3.725 0.190 RESID 52 (C): C 177.182 177.182 176.537 0.645 RESID 52 (C): CA 65.108 65.108 64.571 0.537 RESID 52 (C): CB 26.151 26.151 27.105 -0.954 RESID 52 (C): H 8.676 8.676 7.281 1.395 RESID 53 (Q): N 119.196 119.196 118.734 0.462 RESID 53 (Q): HA 4.109 4.109 4.006 0.103 RESID 53 (Q): C 179.105 179.105 178.210 0.895 RESID 53 (Q): CA 58.973 58.973 58.232 0.741 RESID 53 (Q): CB 28.211 28.211 28.020 0.191 RESID 53 (Q): H 8.322 8.322 7.830 0.492 RESID 54 (R): N 120.139 120.139 119.895 0.244 RESID 54 (R): HA 4.018 4.018 4.114 -0.096 RESID 54 (R): C 178.300 178.300 178.590 -0.290 RESID 54 (R): CA 58.552 58.552 58.335 0.217 RESID 54 (R): CB 29.669 29.669 29.744 -0.075 RESID 54 (R): H 8.011 8.011 7.780 0.231 RESID 55 (Q): N 114.160 114.160 116.512 -2.352 RESID 55 (Q): HA 4.251 4.251 4.340 -0.089 RESID 55 (Q): C 176.410 176.410 177.058 -0.648 RESID 55 (Q): CA 55.119 55.119 56.910 -1.791 RESID 55 (Q): CB 29.424 29.424 29.532 -0.108 RESID 55 (Q): H 7.806 7.806 7.809 -0.003 RESID 56 (G): N 109.749 109.749 107.528 2.221 RESID 56 (G): C 174.908 174.908 174.068 0.840 RESID 56 (G): CA 46.658 46.658 45.263 1.395 RESID 56 (G): H 7.932 7.932 7.712 0.220 RESID 57 (V): N 111.990 111.990 115.612 -3.622 RESID 57 (V): HA 4.941 4.941 4.689 0.252 RESID 57 (V): CA 57.534 57.534 58.081 -0.547 RESID 57 (V): CB 32.697 32.697 33.751 -1.054 RESID 57 (V): H 7.651 7.651 7.537 0.114 RESID 58 (P): HA 4.528 4.528 4.468 0.060 RESID 58 (P): C 179.169 179.169 177.416 1.753 RESID 58 (P): CA 62.211 62.211 62.463 -0.252 RESID 58 (P): CB 32.543 32.543 32.674 -0.131 RESID 59 (M): N 124.522 124.522 119.209 5.313 RESID 59 (M): HA 4.703 4.703 4.194 0.509 RESID 59 (M): C 177.459 177.459 175.833 1.626 RESID 59 (M): CA 58.247 58.247 57.910 0.337 RESID 59 (M): CB 32.795 32.795 32.388 0.407 RESID 59 (M): H 9.002 9.002 8.552 0.450 RESID 60 (N): N 113.185 113.185 112.718 0.467 RESID 60 (N): HA 4.673 4.673 4.649 0.024 RESID 60 (N): C 175.674 175.674 176.132 -0.458 RESID 60 (N): CA 53.935 53.935 53.658 0.277 RESID 60 (N): CB 37.217 37.217 37.605 -0.388 RESID 60 (N): H 8.424 8.424 8.097 0.327 RESID 61 (S): N 113.092 113.092 114.398 -1.306 RESID 61 (S): HA 4.500 4.500 4.530 -0.030 RESID 61 (S): C 173.455 173.455 173.179 0.276 RESID 61 (S): CA 59.609 59.609 59.904 -0.295 RESID 61 (S): CB 64.812 64.812 64.090 0.722 RESID 61 (S): H 7.931 7.931 7.877 0.054 RESID 62 (L): N 120.961 120.961 115.692 5.269 RESID 62 (L): HA 5.109 5.109 5.059 0.050 RESID 62 (L): C 175.588 175.588 175.498 0.090 RESID 62 (L): CA 53.575 53.575 53.070 0.505 RESID 62 (L): CB 46.262 46.262 45.532 0.730 RESID 62 (L): H 7.265 7.265 7.083 0.182 RESID 63 (R): N 120.142 120.142 119.862 0.280 RESID 63 (R): HA 4.668 4.668 4.335 0.333 RESID 63 (R): C 172.784 172.784 175.096 -2.312 RESID 63 (R): CA 54.488 54.488 54.706 -0.218 RESID 63 (R): CB 33.111 33.111 31.916 1.194 RESID 63 (R): H 8.993 8.993 8.902 0.091 RESID 64 (F): N 122.537 122.537 122.425 0.112 RESID 64 (F): HA 4.959 4.959 5.556 -0.597 RESID 64 (F): C 174.150 174.150 174.352 -0.202 RESID 64 (F): CA 56.347 56.347 54.868 1.479 RESID 64 (F): CB 40.762 40.762 39.624 1.138 RESID 64 (F): H 8.923 8.923 8.110 0.813 RESID 65 (L): N 124.212 124.212 119.702 4.510 RESID 65 (L): HA 5.290 5.290 5.717 -0.427 RESID 65 (L): C 175.903 175.903 174.406 1.497 RESID 65 (L): CA 53.729 53.729 53.450 0.279 RESID 65 (L): CB 46.385 46.385 46.217 0.168 RESID 65 (L): H 9.738 9.738 9.250 0.488 RESID 66 (F): N 119.384 119.384 120.734 -1.350 RESID 66 (F): HA 5.202 5.202 5.006 0.196 RESID 66 (F): C 175.017 175.017 174.854 0.163 RESID 66 (F): CA 56.291 56.291 57.649 -1.358 RESID 66 (F): CB 41.700 41.700 42.727 -1.027 RESID 66 (F): H 8.968 8.968 9.039 -0.071 RESID 67 (E): N 129.196 129.196 124.547 4.649 RESID 67 (E): HA 3.540 3.540 3.595 -0.055 RESID 67 (E): C 176.778 176.778 176.108 0.670 RESID 67 (E): CA 56.769 56.769 56.740 0.029 RESID 67 (E): CB 26.897 26.897 27.380 -0.483 RESID 67 (E): H 9.381 9.381 8.673 0.708 RESID 68 (G): N 103.263 103.263 105.141 -1.878 RESID 68 (G): C 173.651 173.651 173.162 0.489 RESID 68 (G): CA 45.476 45.476 44.903 0.574 RESID 68 (G): H 8.858 8.858 8.262 0.596 RESID 69 (Q): N 120.732 120.732 118.584 2.148 RESID 69 (Q): HA 4.589 4.589 4.708 -0.119 RESID 69 (Q): C 175.204 175.204 174.753 0.451 RESID 69 (Q): CA 53.776 53.776 54.090 -0.314 RESID 69 (Q): CB 30.660 30.660 31.915 -1.255 RESID 69 (Q): H 7.996 7.996 8.055 -0.059 RESID 70 (R): N 125.102 125.102 124.739 0.363 RESID 70 (R): HA 4.395 4.395 4.678 -0.283 RESID 70 (R): C 177.004 177.004 175.367 1.637 RESID 70 (R): CA 57.305 57.305 55.856 1.449 RESID 70 (R): CB 30.511 30.511 30.882 -0.371 RESID 70 (R): H 8.823 8.823 8.797 0.026 RESID 71 (I): N 126.949 126.949 123.143 3.806 RESID 71 (I): HA 4.477 4.477 4.534 -0.057 RESID 71 (I): C 176.145 176.145 175.277 0.868 RESID 71 (I): CA 61.337 61.337 59.291 2.046 RESID 71 (I): CB 39.067 39.067 36.716 2.351 RESID 71 (I): H 9.020 9.020 8.401 0.619 RESID 72 (A): N 139.307 139.307 129.189 10.118 RESID 72 (A): HA 4.334 4.334 4.496 -0.162 RESID 72 (A): C 177.973 177.973 178.362 -0.389 RESID 72 (A): CA 50.785 50.785 49.725 1.060 RESID 72 (A): CB 18.407 18.407 21.131 -2.724 RESID 72 (A): H 10.910 10.910 7.714 3.196 RESID 73 (D): N 120.493 120.493 119.015 1.478 RESID 73 (D): HA 3.823 3.823 4.231 -0.408 RESID 73 (D): C 176.104 176.104 175.939 0.165 RESID 73 (D): CA 57.113 57.113 56.207 0.906 RESID 73 (D): CB 40.032 40.032 40.616 -0.584 RESID 73 (D): H 8.770 8.770 8.622 0.148 RESID 74 (N): N 109.526 109.526 115.601 -6.075 RESID 74 (N): HA 4.245 4.245 4.159 0.086 RESID 74 (N): C 176.050 176.050 174.729 1.321 RESID 74 (N): CA 52.073 52.073 52.602 -0.529 RESID 74 (N): CB 37.343 37.343 38.693 -1.350 RESID 74 (N): H 7.738 7.738 8.145 -0.407 RESID 75 (H): N 119.821 119.821 120.740 -0.919 RESID 75 (H): HA 4.908 4.908 4.593 0.315 RESID 75 (H): C 175.680 175.680 174.173 1.507 RESID 75 (H): CA 56.606 56.606 55.955 0.651 RESID 75 (H): CB 33.549 33.549 31.136 2.413 RESID 75 (H): H 7.149 7.149 7.504 -0.355 RESID 76 (T): N 108.304 108.304 114.435 -6.131 RESID 76 (T): HA 5.197 5.197 5.248 -0.051 RESID 76 (T): CA 57.594 57.594 57.719 -0.125 RESID 76 (T): CB 70.033 70.033 71.112 -1.079 RESID 76 (T): H 7.303 7.303 8.265 -0.962 RESID 77 (P): HA 4.241 4.241 4.110 0.131 RESID 77 (P): C 178.445 178.445 177.974 0.471 RESID 77 (P): CA 65.724 65.724 65.273 0.451 RESID 77 (P): CB 32.479 32.479 31.831 0.648 RESID 78 (K): N 115.329 115.329 116.098 -0.769 RESID 78 (K): HA 3.956 3.956 4.061 -0.105 RESID 78 (K): C 179.328 179.328 178.798 0.530 RESID 78 (K): CA 59.012 59.012 59.112 -0.100 RESID 78 (K): CB 32.845 32.845 31.617 1.228 RESID 78 (K): H 8.073 8.073 7.587 0.486 RESID 79 (E): N 120.840 120.840 119.517 1.323 RESID 79 (E): HA 3.957 3.957 4.136 -0.179 RESID 79 (E): C 178.566 178.566 178.409 0.157 RESID 79 (E): CA 58.790 58.790 58.327 0.464 RESID 79 (E): CB 30.290 30.290 29.410 0.880 RESID 79 (E): H 7.978 7.978 7.510 0.468 RESID 80 (L): N 115.072 115.072 117.764 -2.692 RESID 80 (L): HA 4.222 4.222 4.350 -0.128 RESID 80 (L): C 176.602 176.602 177.427 -0.825 RESID 80 (L): CA 54.613 54.613 55.129 -0.516 RESID 80 (L): CB 42.453 42.453 42.152 0.301 RESID 80 (L): H 7.486 7.486 8.060 -0.574 RESID 81 (G): N 108.019 108.019 106.936 1.083 RESID 81 (G): C 175.390 175.390 174.072 1.318 RESID 81 (G): CA 46.622 46.622 45.205 1.417 RESID 81 (G): H 7.644 7.644 7.339 0.305 RESID 82 (M): N 117.606 117.606 117.911 -0.305 RESID 82 (M): HA 4.185 4.185 4.631 -0.446 RESID 82 (M): C 174.482 174.482 174.683 -0.201 RESID 82 (M): CA 57.019 57.019 54.595 2.424 RESID 82 (M): CB 34.089 34.089 35.586 -1.497 RESID 82 (M): H 7.628 7.628 8.297 -0.669 RESID 83 (E): N 120.980 120.980 118.564 2.416 RESID 83 (E): HA 4.457 4.457 4.678 -0.221 RESID 83 (E): C 174.297 174.297 175.341 -1.044 RESID 83 (E): CA 53.875 53.875 54.194 -0.319 RESID 83 (E): CB 33.937 33.937 32.295 1.642 RESID 83 (E): H 9.314 9.314 7.879 1.435 RESID 84 (E): N 119.063 119.063 120.568 -1.505 RESID 84 (E): HA 4.199 4.199 4.261 -0.062 RESID 84 (E): C 177.527 177.527 176.425 1.102 RESID 84 (E): CA 58.549 58.549 56.912 1.637 RESID 84 (E): CB 29.993 29.993 28.739 1.254 RESID 84 (E): H 8.341 8.341 8.564 -0.223 RESID 85 (E): N 118.840 118.840 118.245 0.595 RESID 85 (E): HA 3.645 3.645 3.822 -0.177 RESID 85 (E): C 175.047 175.047 175.483 -0.436 RESID 85 (E): CA 58.846 58.846 57.959 0.887 RESID 85 (E): CB 26.691 26.691 29.009 -2.318 RESID 85 (E): H 9.357 9.357 9.081 0.276 RESID 86 (D): N 120.217 120.217 119.973 0.244 RESID 86 (D): HA 4.880 4.880 4.645 0.235 RESID 86 (D): C 174.417 174.417 174.660 -0.243 RESID 86 (D): CA 55.822 55.822 55.560 0.262 RESID 86 (D): CB 41.926 41.926 42.486 -0.560 RESID 86 (D): H 8.155 8.155 7.638 0.517 RESID 87 (V): N 116.641 116.641 119.799 -3.158 RESID 87 (V): HA 4.924 4.924 5.119 -0.195 RESID 87 (V): C 176.064 176.064 174.686 1.378 RESID 87 (V): CA 61.311 61.311 60.347 0.964 RESID 87 (V): CB 35.067 35.067 35.186 -0.119 RESID 87 (V): H 8.191 8.191 8.364 -0.173 RESID 88 (I): N 127.353 127.353 126.801 0.552 RESID 88 (I): HA 4.845 4.845 4.666 0.179 RESID 88 (I): C 174.967 174.967 173.952 1.015 RESID 88 (I): CA 59.381 59.381 59.949 -0.568 RESID 88 (I): CB 40.984 40.984 40.921 0.063 RESID 88 (I): H 9.165 9.165 9.006 0.159 RESID 89 (E): N 125.851 125.851 123.844 2.007 RESID 89 (E): HA 4.820 4.820 4.664 0.156 RESID 89 (E): C 175.262 175.262 174.774 0.488 RESID 89 (E): CA 55.158 55.158 54.773 0.386 RESID 89 (E): CB 33.359 33.359 32.264 1.095 RESID 89 (E): H 8.858 8.858 8.711 0.147 RESID 90 (V): N 119.735 119.735 125.420 -5.685 RESID 90 (V): HA 4.817 4.817 5.365 -0.548 RESID 90 (V): C 174.870 174.870 174.555 0.315 RESID 90 (V): CA 59.412 59.412 60.248 -0.836 RESID 90 (V): CB 34.031 34.031 34.230 -0.199 RESID 90 (V): H 7.770 7.770 8.155 -0.385 RESID 91 (Y): N 124.243 124.243 124.709 -0.466 RESID 91 (Y): HA 4.621 4.621 4.718 -0.097 RESID 91 (Y): C 174.588 174.588 174.548 0.040 RESID 91 (Y): CA 56.018 56.018 56.890 -0.872 RESID 91 (Y): CB 42.641 42.641 42.024 0.617 RESID 91 (Y): H 8.540 8.540 9.315 -0.775 RESID 92 (Q): N 120.784 120.784 119.978 0.806 RESID 92 (Q): HA 4.529 4.529 4.638 -0.109 RESID 92 (Q): C 176.679 176.679 174.949 1.730 RESID 92 (Q): CA 56.135 56.135 55.258 0.876 RESID 92 (Q): CB 29.342 29.342 30.381 -1.039 RESID 92 (Q): H 8.726 8.726 8.778 -0.052 RESID 93 (E): N 125.131 125.131 122.698 2.433 RESID 93 (E): HA 4.364 4.364 4.501 -0.137 RESID 93 (E): C 176.244 176.244 176.912 -0.668 RESID 93 (E): CA 56.111 56.111 55.455 0.656 RESID 93 (E): CB 30.517 30.517 30.290 0.227 RESID 93 (E): H 8.419 8.419 8.947 -0.528 RESID 94 (Q): N 122.912 122.912 119.832 3.080 RESID 94 (Q): HA 4.439 4.439 4.148 0.291 RESID 94 (Q): C 176.135 176.135 176.354 -0.219 RESID 94 (Q): CA 55.585 55.585 56.425 -0.840 RESID 94 (Q): CB 29.513 29.513 29.405 0.108 RESID 94 (Q): H 8.780 8.780 7.879 0.901 RESID 95 (T): N 116.094 116.094 113.633 2.461 RESID 95 (T): HA 4.294 4.294 4.362 -0.068 RESID 95 (T): C 175.136 175.136 175.651 -0.515 RESID 95 (T): CA 61.971 61.971 61.853 0.117 RESID 95 (T): CB 69.829 69.829 68.924 0.905 RESID 95 (T): H 8.392 8.392 8.216 0.176 RESID 96 (G): N 111.858 111.858 116.662 -4.804 RESID 96 (G): C 173.704 173.704 174.650 -0.946 RESID 96 (G): CA 45.424 45.424 44.677 0.747 RESID 96 (G): H 8.508 8.508 8.738 -0.230 N HA C CA CB H RESID 3 (D): 1.757 -0.076 1.285 0.576 2.228 -0.166 RESID 4 (Q): 2.151 -0.195 2.059 0.602 -1.384 0.526 RESID 5 (E): 2.152 -0.338 1.573 0.876 -0.685 -0.110 RESID 6 (A): 1.012 -0.322 -0.164 0.561 -0.020 -0.078 RESID 7 (K): -2.524 -0.247 ----- 1.084 -0.283 -0.044 RESID 8 (P): ----- 0.028 0.400 -0.581 0.360 ----- RESID 9 (S): 2.010 0.255 0.395 -0.843 1.766 -0.017 RESID 10 (T): 0.890 -0.015 1.038 -0.988 0.380 0.299 RESID 11 (E): -2.983 -0.236 1.175 0.653 -0.916 -0.130 RESID 12 (D): -2.575 -0.300 0.707 0.339 -1.226 -0.012 RESID 13 (L): 0.842 -0.309 0.252 0.699 -0.719 -0.125 RESID 14 (G): -1.279 ----- -0.043 0.911 ----- -0.180 RESID 15 (D): 0.412 -0.151 0.900 -0.139 -0.165 -0.122 RESID 16 (K): 0.378 -0.244 0.413 0.654 -3.786 0.477 RESID 17 (K): -0.589 -0.180 0.049 0.724 -0.742 -0.037 RESID 18 (E): 3.597 -0.123 1.013 1.551 -0.184 0.257 RESID 19 (G): 1.701 ----- -0.162 0.253 ----- -0.284 RESID 20 (E): 0.693 0.350 0.634 -0.765 2.147 -0.433 RESID 21 (Y): 5.869 -0.245 1.475 1.595 0.892 1.084 RESID 22 (I): 0.225 0.149 -0.933 0.352 0.777 -0.032 RESID 23 (K): 4.922 0.003 -0.152 0.416 -0.850 0.333 RESID 24 (L): 3.035 -0.067 1.633 -1.355 -0.888 0.095 RESID 25 (K): 0.012 -0.131 0.062 1.593 -1.512 0.057 RESID 26 (V): -0.348 0.389 1.994 1.045 -3.163 0.424 RESID 27 (I): 1.718 0.651 1.030 1.250 2.277 0.628 RESID 28 (G): 0.688 ----- 0.144 0.238 ----- 0.531 RESID 29 (Q): 0.354 0.108 -0.596 -0.096 0.460 0.006 RESID 30 (D): 0.984 -0.136 1.006 0.110 -0.929 0.415 RESID 31 (S): -1.220 -0.006 0.092 0.852 0.378 -0.088 RESID 32 (S): 1.000 0.008 -0.883 -0.118 0.452 0.113 RESID 33 (E): -7.706 -0.029 -0.595 -0.446 2.209 0.241 RESID 34 (I): -0.498 -0.141 -0.425 0.900 0.967 0.201 RESID 35 (H): 1.257 0.655 0.273 0.692 -0.110 -0.005 RESID 36 (F): -0.163 -0.098 0.586 0.787 3.347 1.030 RESID 37 (K): 1.405 -0.931 1.027 -0.092 -0.449 0.302 RESID 38 (V): 0.667 0.385 -0.215 0.212 0.045 0.116 RESID 39 (K): 1.052 -0.595 2.084 0.086 -3.079 0.081 RESID 40 (M): 2.575 -0.413 -0.640 -0.697 -2.400 -0.374 RESID 41 (T): -10.410 -0.062 0.481 -1.942 0.282 -1.025 RESID 42 (T): 4.877 -0.219 1.255 2.894 -0.911 -0.153 RESID 43 (H): 6.309 -0.266 2.116 1.841 -0.961 0.375 RESID 44 (L): 1.148 -0.240 -0.774 3.750 0.201 0.356 RESID 45 (K): 2.098 -0.254 -0.991 1.306 2.290 0.596 RESID 46 (K): -4.719 -0.075 0.416 0.013 -0.198 -0.006 RESID 47 (L): 0.596 -0.147 -0.447 1.000 0.019 -0.784 RESID 48 (K): -0.129 -1.028 -0.018 0.131 0.895 -0.785 RESID 49 (E): -0.655 0.005 0.736 0.943 1.447 0.484 RESID 50 (S): -1.151 0.095 0.435 0.459 0.046 0.296 RESID 51 (Y): 3.089 -0.408 0.248 3.943 0.973 0.737 RESID 52 (C): -2.138 0.190 0.645 0.537 -0.954 1.395 RESID 53 (Q): 0.462 0.103 0.895 0.741 0.191 0.492 RESID 54 (R): 0.244 -0.096 -0.290 0.217 -0.075 0.231 RESID 55 (Q): -2.352 -0.089 -0.648 -1.791 -0.108 -0.003 RESID 56 (G): 2.221 ----- 0.840 1.395 ----- 0.220 RESID 57 (V): -3.622 0.252 ----- -0.547 -1.054 0.114 RESID 58 (P): ----- 0.060 1.753 -0.252 -0.131 ----- RESID 59 (M): 5.313 0.509 1.626 0.337 0.407 0.450 RESID 60 (N): 0.467 0.024 -0.458 0.277 -0.388 0.327 RESID 61 (S): -1.306 -0.030 0.276 -0.295 0.722 0.054 RESID 62 (L): 5.269 0.050 0.090 0.505 0.730 0.182 RESID 63 (R): 0.280 0.333 -2.312 -0.218 1.194 0.091 RESID 64 (F): 0.112 -0.597 -0.202 1.479 1.138 0.813 RESID 65 (L): 4.510 -0.427 1.497 0.279 0.168 0.488 RESID 66 (F): -1.350 0.196 0.163 -1.358 -1.027 -0.071 RESID 67 (E): 4.649 -0.055 0.670 0.029 -0.483 0.708 RESID 68 (G): -1.878 ----- 0.489 0.574 ----- 0.596 RESID 69 (Q): 2.148 -0.119 0.451 -0.314 -1.255 -0.059 RESID 70 (R): 0.363 -0.283 1.637 1.449 -0.371 0.026 RESID 71 (I): 3.806 -0.057 0.868 2.046 2.351 0.619 RESID 72 (A): 10.118 -0.162 -0.389 1.060 -2.724 3.196 RESID 73 (D): 1.478 -0.408 0.165 0.906 -0.584 0.148 RESID 74 (N): -6.075 0.086 1.321 -0.529 -1.350 -0.407 RESID 75 (H): -0.919 0.315 1.507 0.651 2.413 -0.355 RESID 76 (T): -6.131 -0.051 ----- -0.125 -1.079 -0.962 RESID 77 (P): ----- 0.131 0.471 0.451 0.648 ----- RESID 78 (K): -0.769 -0.105 0.530 -0.100 1.228 0.486 RESID 79 (E): 1.323 -0.179 0.157 0.464 0.880 0.468 RESID 80 (L): -2.692 -0.128 -0.825 -0.516 0.301 -0.574 RESID 81 (G): 1.083 ----- 1.318 1.417 ----- 0.305 RESID 82 (M): -0.305 -0.446 -0.201 2.424 -1.497 -0.669 RESID 83 (E): 2.416 -0.221 -1.044 -0.319 1.642 1.435 RESID 84 (E): -1.505 -0.062 1.102 1.637 1.254 -0.223 RESID 85 (E): 0.595 -0.177 -0.436 0.887 -2.318 0.276 RESID 86 (D): 0.244 0.235 -0.243 0.262 -0.560 0.517 RESID 87 (V): -3.158 -0.195 1.378 0.964 -0.119 -0.173 RESID 88 (I): 0.552 0.179 1.015 -0.568 0.063 0.159 RESID 89 (E): 2.007 0.156 0.488 0.386 1.095 0.147 RESID 90 (V): -5.685 -0.548 0.315 -0.836 -0.199 -0.385 RESID 91 (Y): -0.466 -0.097 0.040 -0.872 0.617 -0.775 RESID 92 (Q): 0.806 -0.109 1.730 0.876 -1.039 -0.052 RESID 93 (E): 2.433 -0.137 -0.668 0.656 0.227 -0.528 RESID 94 (Q): 3.080 0.291 -0.219 -0.840 0.108 0.901 RESID 95 (T): 2.461 -0.068 -0.515 0.117 0.905 0.176 RESID 96 (G): -4.804 ----- -0.946 0.747 ----- -0.230 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 92 Average Difference: -0.438 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 102 Average Difference: 0.081 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 92 Average Difference: -0.386 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 95 Average Difference: -0.446 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 88 Average Difference: -0.007 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 92 Average Difference: -0.159 +/- 0.558 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 115.964 0.403 RESID 2 (S): HA 4.458 4.458 4.543 -0.085 RESID 2 (S): C 174.579 174.579 174.166 0.413 RESID 2 (S): CA 58.539 58.539 58.074 0.465 RESID 2 (S): CB 63.940 63.940 63.633 0.307 RESID 2 (S): H 8.127 8.127 7.925 0.202 RESID 3 (D): N 122.355 122.355 121.130 1.225 RESID 3 (D): HA 4.566 4.566 4.506 0.060 RESID 3 (D): C 176.445 176.445 175.042 1.403 RESID 3 (D): CA 54.819 54.819 54.474 0.345 RESID 3 (D): CB 40.939 40.939 40.679 0.259 RESID 3 (D): H 8.360 8.360 8.079 0.281 RESID 4 (Q): N 119.955 119.955 119.707 0.248 RESID 4 (Q): HA 4.262 4.262 4.520 -0.258 RESID 4 (Q): C 176.138 176.138 176.075 0.063 RESID 4 (Q): CA 55.933 55.933 55.377 0.556 RESID 4 (Q): CB 29.411 29.411 29.771 -0.360 RESID 4 (Q): H 8.250 8.250 8.211 0.039 RESID 5 (E): N 121.392 121.392 122.963 -1.571 RESID 5 (E): HA 4.203 4.203 4.379 -0.176 RESID 5 (E): C 176.137 176.137 175.490 0.647 RESID 5 (E): CA 56.480 56.480 55.768 0.712 RESID 5 (E): CB 30.261 30.261 30.227 0.034 RESID 5 (E): H 8.292 8.292 8.798 -0.506 RESID 6 (A): N 125.339 125.339 122.734 2.605 RESID 6 (A): HA 4.261 4.261 4.661 -0.400 RESID 6 (A): C 177.348 177.348 176.955 0.393 RESID 6 (A): CA 52.319 52.319 51.691 0.628 RESID 6 (A): CB 19.120 19.120 19.614 -0.494 RESID 6 (A): H 8.253 8.253 8.413 -0.160 RESID 7 (K): N 122.299 122.299 122.914 -0.615 RESID 7 (K): HA 4.573 4.573 4.677 -0.104 RESID 7 (K): CA 54.062 54.062 53.824 0.238 RESID 7 (K): CB 32.588 32.588 31.557 1.031 RESID 7 (K): H 8.302 8.302 8.084 0.218 RESID 8 (P): HA 4.425 4.425 4.517 -0.092 RESID 8 (P): C 177.020 177.020 176.507 0.513 RESID 8 (P): CA 63.029 63.029 62.920 0.109 RESID 8 (P): CB 32.158 32.158 32.323 -0.165 RESID 9 (S): N 116.888 116.888 115.081 1.807 RESID 9 (S): HA 4.479 4.479 4.502 -0.023 RESID 9 (S): C 174.261 174.261 174.525 -0.264 RESID 9 (S): CA 58.299 58.299 59.186 -0.887 RESID 9 (S): CB 63.848 63.848 63.774 0.074 RESID 9 (S): H 8.596 8.596 8.660 -0.064 RESID 10 (T): N 115.838 115.838 114.919 0.919 RESID 10 (T): HA 4.334 4.334 4.385 -0.051 RESID 10 (T): C 176.158 176.158 172.499 3.659 RESID 10 (T): CA 61.966 61.966 61.744 0.222 RESID 10 (T): CB 69.581 69.581 69.839 -0.258 RESID 10 (T): H 8.247 8.247 7.435 0.812 RESID 11 (E): N 122.975 122.975 122.503 0.472 RESID 11 (E): HA 4.237 4.237 4.666 -0.429 RESID 11 (E): C 175.920 175.920 174.635 1.285 RESID 11 (E): CA 56.779 56.779 56.746 0.033 RESID 11 (E): CB 29.869 29.869 30.487 -0.618 RESID 11 (E): H 8.355 8.355 8.367 -0.012 RESID 12 (D): N 122.117 122.117 124.219 -2.102 RESID 12 (D): HA 4.562 4.562 4.711 -0.149 RESID 12 (D): C 176.402 176.402 174.665 1.737 RESID 12 (D): CA 54.224 54.224 53.836 0.388 RESID 12 (D): CB 41.161 41.161 42.103 -0.942 RESID 12 (D): H 8.411 8.411 8.174 0.237 RESID 13 (L): N 123.695 123.695 119.134 4.561 RESID 13 (L): HA 4.306 4.306 5.198 -0.892 RESID 13 (L): C 178.231 178.231 175.363 2.868 RESID 13 (L): CA 55.384 55.384 53.992 1.393 RESID 13 (L): CB 42.132 42.132 44.712 -2.580 RESID 13 (L): H 8.391 8.391 8.637 -0.246 RESID 14 (G): N 108.928 108.928 108.020 0.908 RESID 14 (G): C 174.014 174.014 173.577 0.437 RESID 14 (G): CA 45.600 45.600 45.188 0.412 RESID 14 (G): H 8.456 8.456 8.405 0.051 RESID 15 (D): N 120.427 120.427 120.659 -0.232 RESID 15 (D): HA 4.544 4.544 4.641 -0.097 RESID 15 (D): C 176.810 176.810 176.445 0.365 RESID 15 (D): CA 54.389 54.389 54.564 -0.175 RESID 15 (D): CB 41.153 41.153 41.976 -0.823 RESID 15 (D): H 8.207 8.207 8.001 0.206 RESID 16 (K): N 121.257 121.257 122.112 -0.855 RESID 16 (K): HA 4.269 4.269 4.529 -0.260 RESID 16 (K): C 176.470 176.470 176.370 0.100 RESID 16 (K): CA 56.579 56.579 55.395 1.184 RESID 16 (K): CB 29.470 29.470 33.515 -4.045 RESID 16 (K): H 8.302 8.302 8.387 -0.085 RESID 17 (K): N 122.205 122.205 121.838 0.367 RESID 17 (K): HA 4.267 4.267 4.468 -0.201 RESID 17 (K): C 176.837 176.837 176.654 0.183 RESID 17 (K): CA 56.177 56.177 56.071 0.106 RESID 17 (K): CB 32.684 32.684 33.064 -0.380 RESID 17 (K): H 8.383 8.383 8.378 0.005 RESID 18 (E): N 121.859 121.859 121.607 0.252 RESID 18 (E): HA 4.252 4.252 4.580 -0.328 RESID 18 (E): C 176.964 176.964 175.527 1.437 RESID 18 (E): CA 57.094 57.094 55.361 1.733 RESID 18 (E): CB 30.261 30.261 30.593 -0.332 RESID 18 (E): H 8.497 8.497 8.241 0.256 RESID 19 (G): N 109.716 109.716 108.310 1.406 RESID 19 (G): C 173.520 173.520 173.940 -0.420 RESID 19 (G): CA 45.386 45.386 45.062 0.324 RESID 19 (G): H 8.447 8.447 7.971 0.476 RESID 20 (E): N 119.640 119.640 119.787 -0.147 RESID 20 (E): HA 4.255 4.255 4.471 -0.216 RESID 20 (E): C 175.453 175.453 175.168 0.285 RESID 20 (E): CA 56.726 56.726 55.615 1.111 RESID 20 (E): CB 30.806 30.806 30.646 0.160 RESID 20 (E): H 8.227 8.227 8.468 -0.241 RESID 21 (Y): N 119.301 119.301 118.046 1.255 RESID 21 (Y): HA 5.083 5.083 5.026 0.057 RESID 21 (Y): C 175.805 175.805 174.679 1.126 RESID 21 (Y): CA 57.427 57.427 56.280 1.147 RESID 21 (Y): CB 41.620 41.620 39.500 2.120 RESID 21 (Y): H 8.367 8.367 7.284 1.083 RESID 22 (I): N 116.642 116.642 115.692 0.950 RESID 22 (I): HA 4.787 4.787 4.739 0.048 RESID 22 (I): C 173.467 173.467 174.597 -1.130 RESID 22 (I): CA 59.685 59.685 59.242 0.443 RESID 22 (I): CB 42.383 42.383 41.832 0.551 RESID 22 (I): H 9.151 9.151 9.032 0.119 RESID 23 (K): N 124.306 124.306 119.658 4.648 RESID 23 (K): HA 5.289 5.289 5.260 0.029 RESID 23 (K): C 175.553 175.553 175.639 -0.086 RESID 23 (K): CA 55.629 55.629 55.249 0.380 RESID 23 (K): CB 33.744 33.744 34.786 -1.042 RESID 23 (K): H 8.623 8.623 8.277 0.346 RESID 24 (L): N 124.177 124.177 121.899 2.278 RESID 24 (L): HA 4.974 4.974 5.158 -0.184 RESID 24 (L): C 175.910 175.910 174.467 1.443 RESID 24 (L): CA 52.835 52.835 53.910 -1.075 RESID 24 (L): CB 46.661 46.661 47.065 -0.404 RESID 24 (L): H 8.940 8.940 8.868 0.072 RESID 25 (K): N 120.635 120.635 120.220 0.415 RESID 25 (K): HA 4.714 4.714 4.716 -0.002 RESID 25 (K): C 174.125 174.125 173.995 0.130 RESID 25 (K): CA 55.122 55.122 53.741 1.381 RESID 25 (K): CB 34.919 34.919 36.545 -1.626 RESID 25 (K): H 8.621 8.621 8.577 0.044 RESID 26 (V): N 124.130 124.130 124.150 -0.020 RESID 26 (V): HA 5.043 5.043 4.791 0.252 RESID 26 (V): C 176.195 176.195 174.500 1.695 RESID 26 (V): CA 61.193 61.193 59.943 1.250 RESID 26 (V): CB 32.270 32.270 35.392 -3.122 RESID 26 (V): H 9.113 9.113 8.662 0.451 RESID 27 (I): N 128.245 128.245 126.625 1.620 RESID 27 (I): HA 5.012 5.012 4.401 0.611 RESID 27 (I): C 175.976 175.976 175.151 0.825 RESID 27 (I): CA 59.910 59.910 58.596 1.314 RESID 27 (I): CB 39.851 39.851 37.823 2.028 RESID 27 (I): H 9.063 9.063 8.357 0.706 RESID 28 (G): N 113.332 113.332 112.242 1.090 RESID 28 (G): C 175.505 175.505 175.429 0.076 RESID 28 (G): CA 43.958 43.958 43.925 0.033 RESID 28 (G): H 8.485 8.485 7.945 0.540 RESID 29 (Q): N 120.493 120.493 118.986 1.507 RESID 29 (Q): HA 4.113 4.113 4.106 0.007 RESID 29 (Q): C 176.003 176.003 176.525 -0.522 RESID 29 (Q): CA 57.808 57.808 57.983 -0.175 RESID 29 (Q): CB 28.735 28.735 28.388 0.347 RESID 29 (Q): H 8.768 8.768 8.690 0.078 RESID 30 (D): N 118.342 118.342 117.825 0.517 RESID 30 (D): HA 4.537 4.537 4.716 -0.179 RESID 30 (D): C 176.461 176.461 175.297 1.164 RESID 30 (D): CA 53.271 53.271 53.207 0.064 RESID 30 (D): CB 39.867 39.867 40.623 -0.756 RESID 30 (D): H 8.335 8.335 7.928 0.407 RESID 31 (S): N 111.069 111.069 112.228 -1.159 RESID 31 (S): HA 4.044 4.044 4.067 -0.023 RESID 31 (S): C 173.554 173.554 173.285 0.269 RESID 31 (S): CA 60.529 60.529 58.493 2.036 RESID 31 (S): CB 62.268 62.268 62.435 -0.167 RESID 31 (S): H 7.997 7.997 7.812 0.185 RESID 32 (S): N 117.489 117.489 116.595 0.894 RESID 32 (S): HA 4.380 4.380 4.348 0.032 RESID 32 (S): C 173.550 173.550 174.458 -0.908 RESID 32 (S): CA 58.590 58.590 59.103 -0.513 RESID 32 (S): CB 64.008 64.008 63.667 0.341 RESID 32 (S): H 8.081 8.081 7.925 0.156 RESID 33 (E): N 121.738 121.738 129.295 -7.557 RESID 33 (E): HA 5.131 5.131 5.111 0.020 RESID 33 (E): C 175.317 175.317 175.893 -0.576 RESID 33 (E): CA 55.212 55.212 55.553 -0.341 RESID 33 (E): CB 32.596 32.596 30.328 2.268 RESID 33 (E): H 8.616 8.616 8.569 0.047 RESID 34 (I): N 124.389 124.389 125.056 -0.667 RESID 34 (I): HA 4.359 4.359 4.462 -0.103 RESID 34 (I): C 174.612 174.612 174.998 -0.386 RESID 34 (I): CA 60.266 60.266 59.435 0.831 RESID 34 (I): CB 40.906 40.906 39.700 1.206 RESID 34 (I): H 8.670 8.670 8.353 0.317 RESID 35 (H): N 125.683 125.683 124.674 1.009 RESID 35 (H): HA 5.597 5.597 4.851 0.746 RESID 35 (H): C 174.902 174.902 174.352 0.550 RESID 35 (H): CA 54.765 54.765 53.916 0.849 RESID 35 (H): CB 32.411 32.411 32.738 -0.327 RESID 35 (H): H 8.699 8.699 8.636 0.063 RESID 36 (F): N 119.920 119.920 119.211 0.709 RESID 36 (F): HA 4.949 4.949 5.021 -0.072 RESID 36 (F): C 174.000 174.000 173.577 0.423 RESID 36 (F): CA 57.003 57.003 56.097 0.906 RESID 36 (F): CB 44.431 44.431 41.353 3.078 RESID 36 (F): H 9.103 9.103 8.014 1.089 RESID 37 (K): N 123.747 123.747 122.473 1.274 RESID 37 (K): HA 4.294 4.294 5.164 -0.870 RESID 37 (K): C 176.145 176.145 175.408 0.737 RESID 37 (K): CA 55.448 55.448 55.509 -0.061 RESID 37 (K): CB 33.467 33.467 33.032 0.435 RESID 37 (K): H 8.787 8.787 8.440 0.347 RESID 38 (V): N 119.736 119.736 118.023 1.713 RESID 38 (V): HA 4.957 4.957 4.574 0.383 RESID 38 (V): C 174.245 174.245 174.014 0.231 RESID 38 (V): CA 58.935 58.935 58.746 0.189 RESID 38 (V): CB 35.429 35.429 35.373 0.056 RESID 38 (V): H 9.138 9.138 8.697 0.441 RESID 39 (K): N 122.359 122.359 121.160 1.199 RESID 39 (K): HA 3.837 3.837 4.498 -0.661 RESID 39 (K): C 179.383 179.383 177.564 1.819 RESID 39 (K): CA 56.814 56.814 55.966 0.848 RESID 39 (K): CB 30.576 30.576 34.085 -3.509 RESID 39 (K): H 8.611 8.611 8.451 0.160 RESID 40 (M): N 119.929 119.929 119.916 0.013 RESID 40 (M): HA 4.103 4.103 4.336 -0.233 RESID 40 (M): C 176.546 176.546 177.293 -0.747 RESID 40 (M): CA 57.320 57.320 58.705 -1.385 RESID 40 (M): CB 30.903 30.903 32.837 -1.934 RESID 40 (M): H 8.562 8.562 9.203 -0.641 RESID 41 (T): N 100.263 100.263 108.999 -8.736 RESID 41 (T): HA 4.349 4.349 4.427 -0.078 RESID 41 (T): C 174.506 174.506 174.093 0.413 RESID 41 (T): CA 60.147 60.147 61.078 -0.931 RESID 41 (T): CB 68.836 68.836 68.261 0.575 RESID 41 (T): H 6.974 6.974 8.033 -1.059 RESID 42 (T): N 120.616 120.616 116.405 4.211 RESID 42 (T): HA 4.187 4.187 4.357 -0.170 RESID 42 (T): C 174.052 174.052 172.895 1.157 RESID 42 (T): CA 63.153 63.153 60.566 2.587 RESID 42 (T): CB 69.645 69.645 70.549 -0.904 RESID 42 (T): H 7.192 7.192 7.426 -0.234 RESID 43 (H): N 126.236 126.236 121.274 4.962 RESID 43 (H): HA 4.411 4.411 4.589 -0.178 RESID 43 (H): C 178.431 178.431 176.540 1.891 RESID 43 (H): CA 57.366 57.366 55.986 1.380 RESID 43 (H): CB 30.155 30.155 30.746 -0.591 RESID 43 (H): H 8.807 8.807 8.491 0.316 RESID 44 (L): N 124.757 124.757 124.564 0.193 RESID 44 (L): HA 3.983 3.983 4.162 -0.179 RESID 44 (L): C 177.051 177.051 177.886 -0.835 RESID 44 (L): CA 58.790 58.790 55.406 3.384 RESID 44 (L): CB 41.240 41.240 41.046 0.194 RESID 44 (L): H 9.349 9.349 9.003 0.346 RESID 45 (K): N 121.424 121.424 119.305 2.119 RESID 45 (K): HA 3.584 3.584 3.821 -0.237 RESID 45 (K): C 176.867 176.867 178.061 -1.194 RESID 45 (K): CA 60.662 60.662 59.340 1.322 RESID 45 (K): CB 33.389 33.389 31.122 2.267 RESID 45 (K): H 8.543 8.543 7.777 0.766 RESID 46 (K): N 114.033 114.033 118.712 -4.679 RESID 46 (K): HA 4.087 4.087 4.177 -0.090 RESID 46 (K): C 178.977 178.977 178.194 0.783 RESID 46 (K): CA 58.615 58.615 58.943 -0.328 RESID 46 (K): CB 31.643 31.643 31.883 -0.240 RESID 46 (K): H 7.517 7.517 7.488 0.029 RESID 47 (L): N 121.871 121.871 121.540 0.331 RESID 47 (L): HA 3.660 3.660 3.818 -0.158 RESID 47 (L): C 177.575 177.575 177.983 -0.408 RESID 47 (L): CA 58.514 58.514 57.526 0.988 RESID 47 (L): CB 41.890 41.890 41.682 0.208 RESID 47 (L): H 6.739 6.739 7.215 -0.476 RESID 48 (K): N 118.246 118.246 118.531 -0.285 RESID 48 (K): HA 3.081 3.081 4.100 -1.019 RESID 48 (K): C 178.700 178.700 178.702 -0.002 RESID 48 (K): CA 59.712 59.712 59.599 0.113 RESID 48 (K): CB 32.411 32.411 31.502 0.909 RESID 48 (K): H 7.556 7.556 8.338 -0.782 RESID 49 (E): N 118.092 118.092 119.274 -1.182 RESID 49 (E): HA 3.973 3.973 4.019 -0.046 RESID 49 (E): C 179.453 179.453 178.898 0.555 RESID 49 (E): CA 59.627 59.627 58.712 0.915 RESID 49 (E): CB 30.120 30.120 28.750 1.370 RESID 49 (E): H 8.500 8.500 8.059 0.441 RESID 50 (S): N 115.646 115.646 117.007 -1.361 RESID 50 (S): HA 4.260 4.260 4.180 0.080 RESID 50 (S): C 177.171 177.171 176.631 0.540 RESID 50 (S): CA 61.947 61.947 62.195 -0.248 RESID 50 (S): CB 63.258 63.258 63.266 -0.008 RESID 50 (S): H 7.966 7.966 7.666 0.300 RESID 51 (Y): N 122.610 122.610 120.358 2.252 RESID 51 (Y): HA 4.026 4.026 4.450 -0.424 RESID 51 (Y): C 177.374 177.374 176.941 0.433 RESID 51 (Y): CA 63.608 63.608 59.942 3.666 RESID 51 (Y): CB 38.618 38.618 37.543 1.075 RESID 51 (Y): H 8.833 8.833 8.091 0.742 RESID 52 (C): N 117.395 117.395 119.730 -2.335 RESID 52 (C): HA 3.915 3.915 3.758 0.157 RESID 52 (C): C 177.182 177.182 176.585 0.597 RESID 52 (C): CA 65.108 65.108 64.492 0.616 RESID 52 (C): CB 26.151 26.151 27.160 -1.010 RESID 52 (C): H 8.676 8.676 7.267 1.409 RESID 53 (Q): N 119.196 119.196 118.886 0.310 RESID 53 (Q): HA 4.109 4.109 3.982 0.127 RESID 53 (Q): C 179.105 179.105 178.130 0.975 RESID 53 (Q): CA 58.973 58.973 58.317 0.656 RESID 53 (Q): CB 28.211 28.211 28.003 0.208 RESID 53 (Q): H 8.322 8.322 7.977 0.345 RESID 54 (R): N 120.139 120.139 119.494 0.645 RESID 54 (R): HA 4.018 4.018 4.077 -0.059 RESID 54 (R): C 178.300 178.300 178.859 -0.559 RESID 54 (R): CA 58.552 58.552 58.288 0.264 RESID 54 (R): CB 29.669 29.669 29.833 -0.164 RESID 54 (R): H 8.011 8.011 7.755 0.256 RESID 55 (Q): N 114.160 114.160 115.886 -1.726 RESID 55 (Q): HA 4.251 4.251 4.283 -0.032 RESID 55 (Q): C 176.410 176.410 177.143 -0.733 RESID 55 (Q): CA 55.119 55.119 57.379 -2.260 RESID 55 (Q): CB 29.424 29.424 29.509 -0.085 RESID 55 (Q): H 7.806 7.806 7.795 0.011 RESID 56 (G): N 109.749 109.749 107.568 2.181 RESID 56 (G): C 174.908 174.908 174.046 0.862 RESID 56 (G): CA 46.658 46.658 45.339 1.319 RESID 56 (G): H 7.932 7.932 7.754 0.178 RESID 57 (V): N 111.990 111.990 116.036 -4.046 RESID 57 (V): HA 4.941 4.941 4.733 0.208 RESID 57 (V): CA 57.534 57.534 57.718 -0.184 RESID 57 (V): CB 32.697 32.697 33.736 -1.038 RESID 57 (V): H 7.651 7.651 7.549 0.102 RESID 58 (P): HA 4.528 4.528 4.639 -0.111 RESID 58 (P): C 179.169 179.169 177.527 1.642 RESID 58 (P): CA 62.211 62.211 62.343 -0.132 RESID 58 (P): CB 32.543 32.543 32.640 -0.097 RESID 59 (M): N 124.522 124.522 119.491 5.031 RESID 59 (M): HA 4.703 4.703 4.204 0.499 RESID 59 (M): C 177.459 177.459 175.797 1.662 RESID 59 (M): CA 58.247 58.247 57.925 0.322 RESID 59 (M): CB 32.795 32.795 32.456 0.339 RESID 59 (M): H 9.002 9.002 8.551 0.451 RESID 60 (N): N 113.185 113.185 112.975 0.210 RESID 60 (N): HA 4.673 4.673 4.628 0.045 RESID 60 (N): C 175.674 175.674 176.102 -0.428 RESID 60 (N): CA 53.935 53.935 53.553 0.382 RESID 60 (N): CB 37.217 37.217 37.605 -0.388 RESID 60 (N): H 8.424 8.424 8.126 0.298 RESID 61 (S): N 113.092 113.092 114.543 -1.451 RESID 61 (S): HA 4.500 4.500 4.584 -0.084 RESID 61 (S): C 173.455 173.455 173.615 -0.160 RESID 61 (S): CA 59.609 59.609 59.937 -0.328 RESID 61 (S): CB 64.812 64.812 64.421 0.391 RESID 61 (S): H 7.931 7.931 7.651 0.280 RESID 62 (L): N 120.961 120.961 117.512 3.449 RESID 62 (L): HA 5.109 5.109 5.088 0.021 RESID 62 (L): C 175.588 175.588 175.709 -0.121 RESID 62 (L): CA 53.575 53.575 53.005 0.570 RESID 62 (L): CB 46.262 46.262 44.682 1.579 RESID 62 (L): H 7.265 7.265 7.165 0.100 RESID 63 (R): N 120.142 120.142 119.718 0.424 RESID 63 (R): HA 4.668 4.668 4.398 0.270 RESID 63 (R): C 172.784 172.784 175.047 -2.263 RESID 63 (R): CA 54.488 54.488 54.472 0.016 RESID 63 (R): CB 33.111 33.111 32.014 1.097 RESID 63 (R): H 8.993 8.993 8.910 0.083 RESID 64 (F): N 122.537 122.537 122.399 0.138 RESID 64 (F): HA 4.959 4.959 5.483 -0.524 RESID 64 (F): C 174.150 174.150 174.332 -0.182 RESID 64 (F): CA 56.347 56.347 55.033 1.314 RESID 64 (F): CB 40.762 40.762 39.342 1.420 RESID 64 (F): H 8.923 8.923 8.089 0.834 RESID 65 (L): N 124.212 124.212 119.803 4.409 RESID 65 (L): HA 5.290 5.290 5.731 -0.441 RESID 65 (L): C 175.903 175.903 174.413 1.490 RESID 65 (L): CA 53.729 53.729 53.385 0.344 RESID 65 (L): CB 46.385 46.385 46.231 0.154 RESID 65 (L): H 9.738 9.738 9.202 0.536 RESID 66 (F): N 119.384 119.384 121.170 -1.786 RESID 66 (F): HA 5.202 5.202 4.989 0.213 RESID 66 (F): C 175.017 175.017 174.794 0.223 RESID 66 (F): CA 56.291 56.291 57.433 -1.142 RESID 66 (F): CB 41.700 41.700 42.644 -0.944 RESID 66 (F): H 8.968 8.968 9.009 -0.041 RESID 67 (E): N 129.196 129.196 125.045 4.151 RESID 67 (E): HA 3.540 3.540 3.609 -0.069 RESID 67 (E): C 176.778 176.778 176.122 0.656 RESID 67 (E): CA 56.769 56.769 56.875 -0.106 RESID 67 (E): CB 26.897 26.897 27.472 -0.575 RESID 67 (E): H 9.381 9.381 8.732 0.649 RESID 68 (G): N 103.263 103.263 104.858 -1.595 RESID 68 (G): C 173.651 173.651 173.125 0.526 RESID 68 (G): CA 45.476 45.476 44.963 0.513 RESID 68 (G): H 8.858 8.858 8.273 0.585 RESID 69 (Q): N 120.732 120.732 118.772 1.960 RESID 69 (Q): HA 4.589 4.589 4.741 -0.152 RESID 69 (Q): C 175.204 175.204 174.952 0.252 RESID 69 (Q): CA 53.776 53.776 53.842 -0.066 RESID 69 (Q): CB 30.660 30.660 31.733 -1.073 RESID 69 (Q): H 7.996 7.996 8.036 -0.040 RESID 70 (R): N 125.102 125.102 124.935 0.167 RESID 70 (R): HA 4.395 4.395 4.791 -0.396 RESID 70 (R): C 177.004 177.004 175.580 1.424 RESID 70 (R): CA 57.305 57.305 55.553 1.752 RESID 70 (R): CB 30.511 30.511 30.936 -0.426 RESID 70 (R): H 8.823 8.823 8.807 0.016 RESID 71 (I): N 126.949 126.949 123.143 3.806 RESID 71 (I): HA 4.477 4.477 4.478 -0.001 RESID 71 (I): C 176.145 176.145 175.451 0.694 RESID 71 (I): CA 61.337 61.337 59.544 1.793 RESID 71 (I): CB 39.067 39.067 36.603 2.464 RESID 71 (I): H 9.020 9.020 8.658 0.362 RESID 72 (A): N 139.307 139.307 130.688 8.619 RESID 72 (A): HA 4.334 4.334 4.561 -0.227 RESID 72 (A): C 177.973 177.973 177.778 0.195 RESID 72 (A): CA 50.785 50.785 50.285 0.500 RESID 72 (A): CB 18.407 18.407 20.929 -2.522 RESID 72 (A): H 10.910 10.910 8.037 2.873 RESID 73 (D): N 120.493 120.493 118.510 1.983 RESID 73 (D): HA 3.823 3.823 4.229 -0.406 RESID 73 (D): C 176.104 176.104 176.609 -0.505 RESID 73 (D): CA 57.113 57.113 57.266 -0.153 RESID 73 (D): CB 40.032 40.032 40.845 -0.813 RESID 73 (D): H 8.770 8.770 8.614 0.156 RESID 74 (N): N 109.526 109.526 113.901 -4.375 RESID 74 (N): HA 4.245 4.245 4.081 0.164 RESID 74 (N): C 176.050 176.050 174.773 1.277 RESID 74 (N): CA 52.073 52.073 52.621 -0.548 RESID 74 (N): CB 37.343 37.343 38.536 -1.193 RESID 74 (N): H 7.738 7.738 8.211 -0.473 RESID 75 (H): N 119.821 119.821 120.549 -0.728 RESID 75 (H): HA 4.908 4.908 4.628 0.280 RESID 75 (H): C 175.680 175.680 174.118 1.562 RESID 75 (H): CA 56.606 56.606 55.891 0.715 RESID 75 (H): CB 33.549 33.549 31.310 2.239 RESID 75 (H): H 7.149 7.149 7.499 -0.350 RESID 76 (T): N 108.304 108.304 113.706 -5.402 RESID 76 (T): HA 5.197 5.197 5.227 -0.030 RESID 76 (T): CA 57.594 57.594 57.682 -0.088 RESID 76 (T): CB 70.033 70.033 71.315 -1.282 RESID 76 (T): H 7.303 7.303 8.268 -0.965 RESID 77 (P): HA 4.241 4.241 4.141 0.100 RESID 77 (P): C 178.445 178.445 177.965 0.480 RESID 77 (P): CA 65.724 65.724 65.200 0.524 RESID 77 (P): CB 32.479 32.479 31.890 0.590 RESID 78 (K): N 115.329 115.329 116.499 -1.170 RESID 78 (K): HA 3.956 3.956 4.076 -0.120 RESID 78 (K): C 179.328 179.328 178.915 0.413 RESID 78 (K): CA 59.012 59.012 59.034 -0.022 RESID 78 (K): CB 32.845 32.845 31.636 1.209 RESID 78 (K): H 8.073 8.073 7.611 0.462 RESID 79 (E): N 120.840 120.840 119.723 1.117 RESID 79 (E): HA 3.957 3.957 4.114 -0.157 RESID 79 (E): C 178.566 178.566 178.455 0.111 RESID 79 (E): CA 58.790 58.790 58.536 0.254 RESID 79 (E): CB 30.290 30.290 29.391 0.899 RESID 79 (E): H 7.978 7.978 7.649 0.329 RESID 80 (L): N 115.072 115.072 117.528 -2.456 RESID 80 (L): HA 4.222 4.222 4.322 -0.100 RESID 80 (L): C 176.602 176.602 177.324 -0.722 RESID 80 (L): CA 54.613 54.613 55.149 -0.536 RESID 80 (L): CB 42.453 42.453 42.105 0.348 RESID 80 (L): H 7.486 7.486 7.870 -0.384 RESID 81 (G): N 108.019 108.019 106.439 1.580 RESID 81 (G): C 175.390 175.390 174.031 1.359 RESID 81 (G): CA 46.622 46.622 45.040 1.582 RESID 81 (G): H 7.644 7.644 7.350 0.294 RESID 82 (M): N 117.606 117.606 118.459 -0.853 RESID 82 (M): HA 4.185 4.185 4.756 -0.571 RESID 82 (M): C 174.482 174.482 175.181 -0.699 RESID 82 (M): CA 57.019 57.019 54.964 2.055 RESID 82 (M): CB 34.089 34.089 35.495 -1.406 RESID 82 (M): H 7.628 7.628 8.169 -0.541 RESID 83 (E): N 120.980 120.980 118.246 2.734 RESID 83 (E): HA 4.457 4.457 4.771 -0.314 RESID 83 (E): C 174.297 174.297 175.641 -1.344 RESID 83 (E): CA 53.875 53.875 54.058 -0.183 RESID 83 (E): CB 33.937 33.937 32.437 1.500 RESID 83 (E): H 9.314 9.314 8.139 1.175 RESID 84 (E): N 119.063 119.063 120.610 -1.547 RESID 84 (E): HA 4.199 4.199 4.206 -0.007 RESID 84 (E): C 177.527 177.527 176.485 1.042 RESID 84 (E): CA 58.549 58.549 56.709 1.840 RESID 84 (E): CB 29.993 29.993 29.594 0.399 RESID 84 (E): H 8.341 8.341 8.553 -0.212 RESID 85 (E): N 118.840 118.840 119.964 -1.124 RESID 85 (E): HA 3.645 3.645 3.871 -0.226 RESID 85 (E): C 175.047 175.047 175.121 -0.074 RESID 85 (E): CA 58.846 58.846 57.916 0.930 RESID 85 (E): CB 26.691 26.691 29.363 -2.672 RESID 85 (E): H 9.357 9.357 9.107 0.250 RESID 86 (D): N 120.217 120.217 117.930 2.287 RESID 86 (D): HA 4.880 4.880 4.629 0.251 RESID 86 (D): C 174.417 174.417 175.131 -0.714 RESID 86 (D): CA 55.822 55.822 55.705 0.117 RESID 86 (D): CB 41.926 41.926 42.611 -0.685 RESID 86 (D): H 8.155 8.155 7.645 0.510 RESID 87 (V): N 116.641 116.641 120.537 -3.896 RESID 87 (V): HA 4.924 4.924 5.153 -0.229 RESID 87 (V): C 176.064 176.064 174.660 1.404 RESID 87 (V): CA 61.311 61.311 60.188 1.123 RESID 87 (V): CB 35.067 35.067 34.906 0.161 RESID 87 (V): H 8.191 8.191 8.297 -0.106 RESID 88 (I): N 127.353 127.353 125.974 1.379 RESID 88 (I): HA 4.845 4.845 4.590 0.255 RESID 88 (I): C 174.967 174.967 173.897 1.070 RESID 88 (I): CA 59.381 59.381 60.027 -0.646 RESID 88 (I): CB 40.984 40.984 40.855 0.129 RESID 88 (I): H 9.165 9.165 9.028 0.137 RESID 89 (E): N 125.851 125.851 123.722 2.129 RESID 89 (E): HA 4.820 4.820 4.634 0.186 RESID 89 (E): C 175.262 175.262 174.786 0.476 RESID 89 (E): CA 55.158 55.158 54.765 0.393 RESID 89 (E): CB 33.359 33.359 32.138 1.221 RESID 89 (E): H 8.858 8.858 8.591 0.267 RESID 90 (V): N 119.735 119.735 125.341 -5.606 RESID 90 (V): HA 4.817 4.817 5.407 -0.590 RESID 90 (V): C 174.870 174.870 174.604 0.266 RESID 90 (V): CA 59.412 59.412 60.104 -0.692 RESID 90 (V): CB 34.031 34.031 34.346 -0.316 RESID 90 (V): H 7.770 7.770 8.068 -0.298 RESID 91 (Y): N 124.243 124.243 124.481 -0.238 RESID 91 (Y): HA 4.621 4.621 4.705 -0.084 RESID 91 (Y): C 174.588 174.588 174.266 0.322 RESID 91 (Y): CA 56.018 56.018 56.847 -0.829 RESID 91 (Y): CB 42.641 42.641 42.112 0.529 RESID 91 (Y): H 8.540 8.540 9.076 -0.536 RESID 92 (Q): N 120.784 120.784 119.724 1.060 RESID 92 (Q): HA 4.529 4.529 4.680 -0.151 RESID 92 (Q): C 176.679 176.679 175.720 0.959 RESID 92 (Q): CA 56.135 56.135 54.986 1.149 RESID 92 (Q): CB 29.342 29.342 29.989 -0.647 RESID 92 (Q): H 8.726 8.726 8.670 0.056 RESID 93 (E): N 125.131 125.131 124.459 0.672 RESID 93 (E): HA 4.364 4.364 4.465 -0.101 RESID 93 (E): C 176.244 176.244 176.903 -0.659 RESID 93 (E): CA 56.111 56.111 55.761 0.350 RESID 93 (E): CB 30.517 30.517 29.863 0.655 RESID 93 (E): H 8.419 8.419 9.036 -0.617 RESID 94 (Q): N 122.912 122.912 120.589 2.323 RESID 94 (Q): HA 4.439 4.439 4.206 0.233 RESID 94 (Q): C 176.135 176.135 176.220 -0.085 RESID 94 (Q): CA 55.585 55.585 56.824 -1.239 RESID 94 (Q): CB 29.513 29.513 29.264 0.249 RESID 94 (Q): H 8.780 8.780 7.886 0.894 RESID 95 (T): N 116.094 116.094 112.013 4.081 RESID 95 (T): HA 4.294 4.294 4.526 -0.232 RESID 95 (T): C 175.136 175.136 175.037 0.099 RESID 95 (T): CA 61.971 61.971 61.257 0.714 RESID 95 (T): CB 69.829 69.829 68.881 0.948 RESID 95 (T): H 8.392 8.392 8.140 0.252 RESID 96 (G): N 111.858 111.858 113.951 -2.093 RESID 96 (G): C 173.704 173.704 174.981 -1.277 RESID 96 (G): CA 45.424 45.424 44.814 0.610 RESID 96 (G): H 8.508 8.508 8.765 -0.257 N HA C CA CB H RESID 3 (D): 1.225 0.060 1.403 0.345 0.259 0.281 RESID 4 (Q): 0.248 -0.258 0.063 0.556 -0.360 0.039 RESID 5 (E): -1.571 -0.176 0.647 0.712 0.034 -0.506 RESID 6 (A): 2.605 -0.400 0.393 0.628 -0.494 -0.160 RESID 7 (K): -0.615 -0.104 ----- 0.238 1.031 0.218 RESID 8 (P): ----- -0.092 0.513 0.109 -0.165 ----- RESID 9 (S): 1.807 -0.023 -0.264 -0.887 0.074 -0.064 RESID 10 (T): 0.919 -0.051 3.659 0.222 -0.258 0.812 RESID 11 (E): 0.472 -0.429 1.285 0.033 -0.618 -0.012 RESID 12 (D): -2.102 -0.149 1.737 0.388 -0.942 0.237 RESID 13 (L): 4.561 -0.892 2.868 1.393 -2.580 -0.246 RESID 14 (G): 0.908 ----- 0.437 0.412 ----- 0.051 RESID 15 (D): -0.232 -0.097 0.365 -0.175 -0.823 0.206 RESID 16 (K): -0.855 -0.260 0.100 1.184 -4.045 -0.085 RESID 17 (K): 0.367 -0.201 0.183 0.106 -0.380 0.005 RESID 18 (E): 0.252 -0.328 1.437 1.733 -0.332 0.256 RESID 19 (G): 1.406 ----- -0.420 0.324 ----- 0.476 RESID 20 (E): -0.147 -0.216 0.285 1.111 0.160 -0.241 RESID 21 (Y): 1.255 0.057 1.126 1.147 2.120 1.083 RESID 22 (I): 0.950 0.048 -1.130 0.443 0.551 0.119 RESID 23 (K): 4.648 0.029 -0.086 0.380 -1.042 0.346 RESID 24 (L): 2.278 -0.184 1.443 -1.075 -0.404 0.072 RESID 25 (K): 0.415 -0.002 0.130 1.381 -1.626 0.044 RESID 26 (V): -0.020 0.252 1.695 1.250 -3.122 0.451 RESID 27 (I): 1.620 0.611 0.825 1.314 2.028 0.706 RESID 28 (G): 1.090 ----- 0.076 0.033 ----- 0.540 RESID 29 (Q): 1.507 0.007 -0.522 -0.175 0.347 0.078 RESID 30 (D): 0.517 -0.179 1.164 0.064 -0.756 0.407 RESID 31 (S): -1.159 -0.023 0.269 2.036 -0.167 0.185 RESID 32 (S): 0.894 0.032 -0.908 -0.513 0.341 0.156 RESID 33 (E): -7.557 0.020 -0.576 -0.341 2.268 0.047 RESID 34 (I): -0.667 -0.103 -0.386 0.831 1.206 0.317 RESID 35 (H): 1.009 0.746 0.550 0.849 -0.327 0.063 RESID 36 (F): 0.709 -0.072 0.423 0.906 3.078 1.089 RESID 37 (K): 1.274 -0.870 0.737 -0.061 0.435 0.347 RESID 38 (V): 1.713 0.383 0.231 0.189 0.056 0.441 RESID 39 (K): 1.199 -0.661 1.819 0.848 -3.509 0.160 RESID 40 (M): 0.013 -0.233 -0.747 -1.385 -1.934 -0.641 RESID 41 (T): -8.736 -0.078 0.413 -0.931 0.575 -1.059 RESID 42 (T): 4.211 -0.170 1.157 2.587 -0.904 -0.234 RESID 43 (H): 4.962 -0.178 1.891 1.380 -0.591 0.316 RESID 44 (L): 0.193 -0.179 -0.835 3.384 0.194 0.346 RESID 45 (K): 2.119 -0.237 -1.194 1.322 2.267 0.766 RESID 46 (K): -4.679 -0.090 0.783 -0.328 -0.240 0.029 RESID 47 (L): 0.331 -0.158 -0.408 0.988 0.208 -0.476 RESID 48 (K): -0.285 -1.019 -0.002 0.113 0.909 -0.782 RESID 49 (E): -1.182 -0.046 0.555 0.915 1.370 0.441 RESID 50 (S): -1.361 0.080 0.540 -0.248 -0.008 0.300 RESID 51 (Y): 2.252 -0.424 0.433 3.666 1.075 0.742 RESID 52 (C): -2.335 0.157 0.597 0.616 -1.010 1.409 RESID 53 (Q): 0.310 0.127 0.975 0.656 0.208 0.345 RESID 54 (R): 0.645 -0.059 -0.559 0.264 -0.164 0.256 RESID 55 (Q): -1.726 -0.032 -0.733 -2.260 -0.085 0.011 RESID 56 (G): 2.181 ----- 0.862 1.319 ----- 0.178 RESID 57 (V): -4.046 0.208 ----- -0.184 -1.038 0.102 RESID 58 (P): ----- -0.111 1.642 -0.132 -0.097 ----- RESID 59 (M): 5.031 0.499 1.662 0.322 0.339 0.451 RESID 60 (N): 0.210 0.045 -0.428 0.382 -0.388 0.298 RESID 61 (S): -1.451 -0.084 -0.160 -0.328 0.391 0.280 RESID 62 (L): 3.449 0.021 -0.121 0.570 1.579 0.100 RESID 63 (R): 0.424 0.270 -2.263 0.016 1.097 0.083 RESID 64 (F): 0.138 -0.524 -0.182 1.314 1.420 0.834 RESID 65 (L): 4.409 -0.441 1.490 0.344 0.154 0.536 RESID 66 (F): -1.786 0.213 0.223 -1.142 -0.944 -0.041 RESID 67 (E): 4.151 -0.069 0.656 -0.106 -0.575 0.649 RESID 68 (G): -1.595 ----- 0.526 0.513 ----- 0.585 RESID 69 (Q): 1.960 -0.152 0.252 -0.066 -1.073 -0.040 RESID 70 (R): 0.167 -0.396 1.424 1.752 -0.426 0.016 RESID 71 (I): 3.806 -0.001 0.694 1.793 2.464 0.362 RESID 72 (A): 8.619 -0.227 0.195 0.500 -2.522 2.873 RESID 73 (D): 1.983 -0.406 -0.505 -0.153 -0.813 0.156 RESID 74 (N): -4.375 0.164 1.277 -0.548 -1.193 -0.473 RESID 75 (H): -0.728 0.280 1.562 0.715 2.239 -0.350 RESID 76 (T): -5.402 -0.030 ----- -0.088 -1.282 -0.965 RESID 77 (P): ----- 0.100 0.480 0.524 0.590 ----- RESID 78 (K): -1.170 -0.120 0.413 -0.022 1.209 0.462 RESID 79 (E): 1.117 -0.157 0.111 0.254 0.899 0.329 RESID 80 (L): -2.456 -0.100 -0.722 -0.536 0.348 -0.384 RESID 81 (G): 1.580 ----- 1.359 1.582 ----- 0.294 RESID 82 (M): -0.853 -0.571 -0.699 2.055 -1.406 -0.541 RESID 83 (E): 2.734 -0.314 -1.344 -0.183 1.500 1.175 RESID 84 (E): -1.547 -0.007 1.042 1.840 0.399 -0.212 RESID 85 (E): -1.124 -0.226 -0.074 0.930 -2.672 0.250 RESID 86 (D): 2.287 0.251 -0.714 0.117 -0.685 0.510 RESID 87 (V): -3.896 -0.229 1.404 1.123 0.161 -0.106 RESID 88 (I): 1.379 0.255 1.070 -0.646 0.129 0.137 RESID 89 (E): 2.129 0.186 0.476 0.393 1.221 0.267 RESID 90 (V): -5.606 -0.590 0.266 -0.692 -0.316 -0.298 RESID 91 (Y): -0.238 -0.084 0.322 -0.829 0.529 -0.536 RESID 92 (Q): 1.060 -0.151 0.959 1.149 -0.647 0.056 RESID 93 (E): 0.672 -0.101 -0.659 0.350 0.655 -0.617 RESID 94 (Q): 2.323 0.233 -0.085 -1.239 0.249 0.894 RESID 95 (T): 4.081 -0.232 0.099 0.714 0.948 0.252 RESID 96 (G): -2.093 ----- -1.277 0.610 ----- -0.257 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 92 Average Difference: -0.365 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 102 Average Difference: 0.090 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 92 Average Difference: -0.392 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 95 Average Difference: -0.457 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 88 Average Difference: 0.038 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 92 Average Difference: -0.187 +/- 0.525 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.367 116.367 116.511 -0.144 RESID 2 (S): HA 4.458 4.458 4.175 0.283 RESID 2 (S): C 174.579 174.579 173.875 0.704 RESID 2 (S): CA 58.539 58.539 59.922 -1.383 RESID 2 (S): CB 63.940 63.940 62.928 1.012 RESID 2 (S): H 8.127 8.127 8.581 -0.454 RESID 3 (D): N 122.355 122.355 119.106 3.249 RESID 3 (D): HA 4.566 4.566 4.694 -0.128 RESID 3 (D): C 176.445 176.445 175.523 0.922 RESID 3 (D): CA 54.819 54.819 54.173 0.646 RESID 3 (D): CB 40.939 40.939 41.233 -0.294 RESID 3 (D): H 8.360 8.360 8.129 0.231 RESID 4 (Q): N 119.955 119.955 120.105 -0.150 RESID 4 (Q): HA 4.262 4.262 4.313 -0.051 RESID 4 (Q): C 176.138 176.138 175.676 0.462 RESID 4 (Q): CA 55.933 55.933 56.383 -0.450 RESID 4 (Q): CB 29.411 29.411 28.945 0.466 RESID 4 (Q): H 8.250 8.250 7.989 0.261 RESID 5 (E): N 121.392 121.392 122.842 -1.450 RESID 5 (E): HA 4.203 4.203 4.620 -0.417 RESID 5 (E): C 176.137 176.137 175.226 0.911 RESID 5 (E): CA 56.480 56.480 55.607 0.873 RESID 5 (E): CB 30.261 30.261 30.897 -0.636 RESID 5 (E): H 8.292 8.292 8.366 -0.074 RESID 6 (A): N 125.339 125.339 122.402 2.937 RESID 6 (A): HA 4.261 4.261 4.761 -0.500 RESID 6 (A): C 177.348 177.348 176.133 1.215 RESID 6 (A): CA 52.319 52.319 51.720 0.599 RESID 6 (A): CB 19.120 19.120 19.958 -0.838 RESID 6 (A): H 8.253 8.253 8.596 -0.343 RESID 7 (K): N 122.299 122.299 119.369 2.930 RESID 7 (K): HA 4.573 4.573 4.587 -0.014 RESID 7 (K): CA 54.062 54.062 54.270 -0.208 RESID 7 (K): CB 32.588 32.588 32.559 0.029 RESID 7 (K): H 8.302 8.302 8.105 0.197 RESID 8 (P): HA 4.425 4.425 4.548 -0.123 RESID 8 (P): C 177.020 177.020 176.849 0.171 RESID 8 (P): CA 63.029 63.029 62.955 0.075 RESID 8 (P): CB 32.158 32.158 32.551 -0.393 RESID 9 (S): N 116.888 116.888 116.461 0.427 RESID 9 (S): HA 4.479 4.479 4.545 -0.066 RESID 9 (S): C 174.261 174.261 174.184 0.077 RESID 9 (S): CA 58.299 58.299 58.499 -0.200 RESID 9 (S): CB 63.848 63.848 64.475 -0.628 RESID 9 (S): H 8.596 8.596 8.885 -0.289 RESID 10 (T): N 115.838 115.838 117.249 -1.411 RESID 10 (T): HA 4.334 4.334 4.401 -0.067 RESID 10 (T): C 176.158 176.158 172.768 3.390 RESID 10 (T): CA 61.966 61.966 62.158 -0.192 RESID 10 (T): CB 69.581 69.581 71.276 -1.695 RESID 10 (T): H 8.247 8.247 7.495 0.752 RESID 11 (E): N 122.975 122.975 125.154 -2.179 RESID 11 (E): HA 4.237 4.237 4.250 -0.013 RESID 11 (E): C 175.920 175.920 175.827 0.093 RESID 11 (E): CA 56.779 56.779 57.072 -0.293 RESID 11 (E): CB 29.869 29.869 30.255 -0.386 RESID 11 (E): H 8.355 8.355 8.413 -0.058 RESID 12 (D): N 122.117 122.117 126.113 -3.996 RESID 12 (D): HA 4.562 4.562 4.775 -0.213 RESID 12 (D): C 176.402 176.402 175.517 0.885 RESID 12 (D): CA 54.224 54.224 53.593 0.631 RESID 12 (D): CB 41.161 41.161 41.641 -0.480 RESID 12 (D): H 8.411 8.411 8.446 -0.035 RESID 13 (L): N 123.695 123.695 122.037 1.658 RESID 13 (L): HA 4.306 4.306 4.415 -0.109 RESID 13 (L): C 178.231 178.231 176.887 1.344 RESID 13 (L): CA 55.384 55.384 54.816 0.568 RESID 13 (L): CB 42.132 42.132 42.275 -0.143 RESID 13 (L): H 8.391 8.391 8.001 0.390 RESID 14 (G): N 108.928 108.928 108.048 0.880 RESID 14 (G): C 174.014 174.014 173.561 0.453 RESID 14 (G): CA 45.600 45.600 44.988 0.612 RESID 14 (G): H 8.456 8.456 8.260 0.196 RESID 15 (D): N 120.427 120.427 121.264 -0.837 RESID 15 (D): HA 4.544 4.544 4.817 -0.273 RESID 15 (D): C 176.810 176.810 175.825 0.985 RESID 15 (D): CA 54.389 54.389 54.423 -0.034 RESID 15 (D): CB 41.153 41.153 41.686 -0.533 RESID 15 (D): H 8.207 8.207 8.448 -0.241 RESID 16 (K): N 121.257 121.257 120.058 1.199 RESID 16 (K): HA 4.269 4.269 4.703 -0.434 RESID 16 (K): C 176.470 176.470 175.927 0.543 RESID 16 (K): CA 56.579 56.579 55.595 0.984 RESID 16 (K): CB 29.470 29.470 34.533 -5.063 RESID 16 (K): H 8.302 8.302 7.931 0.371 RESID 17 (K): N 122.205 122.205 121.204 1.001 RESID 17 (K): HA 4.267 4.267 4.400 -0.133 RESID 17 (K): C 176.837 176.837 175.467 1.370 RESID 17 (K): CA 56.177 56.177 56.266 -0.089 RESID 17 (K): CB 32.684 32.684 33.040 -0.356 RESID 17 (K): H 8.383 8.383 8.457 -0.074 RESID 18 (E): N 121.859 121.859 118.059 3.800 RESID 18 (E): HA 4.252 4.252 4.453 -0.201 RESID 18 (E): C 176.964 176.964 174.502 2.462 RESID 18 (E): CA 57.094 57.094 55.983 1.111 RESID 18 (E): CB 30.261 30.261 31.283 -1.022 RESID 18 (E): H 8.497 8.497 8.339 0.158 RESID 19 (G): N 109.716 109.716 106.981 2.735 RESID 19 (G): C 173.520 173.520 173.686 -0.166 RESID 19 (G): CA 45.386 45.386 45.633 -0.247 RESID 19 (G): H 8.447 8.447 8.278 0.169 RESID 20 (E): N 119.640 119.640 115.881 3.759 RESID 20 (E): HA 4.255 4.255 4.050 0.205 RESID 20 (E): C 175.453 175.453 175.058 0.395 RESID 20 (E): CA 56.726 56.726 57.279 -0.553 RESID 20 (E): CB 30.806 30.806 28.448 2.358 RESID 20 (E): H 8.227 8.227 8.471 -0.244 RESID 21 (Y): N 119.301 119.301 114.155 5.146 RESID 21 (Y): HA 5.083 5.083 5.289 -0.206 RESID 21 (Y): C 175.805 175.805 174.914 0.891 RESID 21 (Y): CA 57.427 57.427 56.248 1.179 RESID 21 (Y): CB 41.620 41.620 40.454 1.166 RESID 21 (Y): H 8.367 8.367 7.146 1.221 RESID 22 (I): N 116.642 116.642 115.694 0.948 RESID 22 (I): HA 4.787 4.787 4.668 0.119 RESID 22 (I): C 173.467 173.467 174.358 -0.891 RESID 22 (I): CA 59.685 59.685 59.424 0.261 RESID 22 (I): CB 42.383 42.383 41.976 0.407 RESID 22 (I): H 9.151 9.151 9.134 0.017 RESID 23 (K): N 124.306 124.306 119.810 4.496 RESID 23 (K): HA 5.289 5.289 5.214 0.075 RESID 23 (K): C 175.553 175.553 175.468 0.085 RESID 23 (K): CA 55.629 55.629 55.320 0.309 RESID 23 (K): CB 33.744 33.744 34.871 -1.127 RESID 23 (K): H 8.623 8.623 8.270 0.353 RESID 24 (L): N 124.177 124.177 121.773 2.404 RESID 24 (L): HA 4.974 4.974 5.195 -0.221 RESID 24 (L): C 175.910 175.910 174.507 1.403 RESID 24 (L): CA 52.835 52.835 53.804 -0.969 RESID 24 (L): CB 46.661 46.661 47.059 -0.398 RESID 24 (L): H 8.940 8.940 9.050 -0.110 RESID 25 (K): N 120.635 120.635 119.860 0.775 RESID 25 (K): HA 4.714 4.714 4.718 -0.004 RESID 25 (K): C 174.125 174.125 174.054 0.071 RESID 25 (K): CA 55.122 55.122 53.753 1.369 RESID 25 (K): CB 34.919 34.919 36.633 -1.714 RESID 25 (K): H 8.621 8.621 8.368 0.253 RESID 26 (V): N 124.130 124.130 124.145 -0.015 RESID 26 (V): HA 5.043 5.043 4.630 0.413 RESID 26 (V): C 176.195 176.195 174.321 1.874 RESID 26 (V): CA 61.193 61.193 60.634 0.559 RESID 26 (V): CB 32.270 32.270 35.766 -3.496 RESID 26 (V): H 9.113 9.113 8.705 0.408 RESID 27 (I): N 128.245 128.245 127.004 1.241 RESID 27 (I): HA 5.012 5.012 4.538 0.474 RESID 27 (I): C 175.976 175.976 175.463 0.513 RESID 27 (I): CA 59.910 59.910 58.366 1.544 RESID 27 (I): CB 39.851 39.851 36.867 2.984 RESID 27 (I): H 9.063 9.063 8.433 0.630 RESID 28 (G): N 113.332 113.332 113.214 0.118 RESID 28 (G): C 175.505 175.505 175.502 0.003 RESID 28 (G): CA 43.958 43.958 44.505 -0.547 RESID 28 (G): H 8.485 8.485 8.542 -0.057 RESID 29 (Q): N 120.493 120.493 118.196 2.297 RESID 29 (Q): HA 4.113 4.113 4.013 0.100 RESID 29 (Q): C 176.003 176.003 176.515 -0.512 RESID 29 (Q): CA 57.808 57.808 57.506 0.302 RESID 29 (Q): CB 28.735 28.735 28.334 0.402 RESID 29 (Q): H 8.768 8.768 8.819 -0.051 RESID 30 (D): N 118.342 118.342 117.816 0.526 RESID 30 (D): HA 4.537 4.537 4.707 -0.170 RESID 30 (D): C 176.461 176.461 175.343 1.118 RESID 30 (D): CA 53.271 53.271 53.469 -0.199 RESID 30 (D): CB 39.867 39.867 40.887 -1.020 RESID 30 (D): H 8.335 8.335 8.006 0.329 RESID 31 (S): N 111.069 111.069 112.634 -1.565 RESID 31 (S): HA 4.044 4.044 4.051 -0.007 RESID 31 (S): C 173.554 173.554 173.350 0.204 RESID 31 (S): CA 60.529 60.529 58.913 1.617 RESID 31 (S): CB 62.268 62.268 62.142 0.126 RESID 31 (S): H 7.997 7.997 8.137 -0.140 RESID 32 (S): N 117.489 117.489 116.835 0.654 RESID 32 (S): HA 4.380 4.380 4.368 0.012 RESID 32 (S): C 173.550 173.550 174.324 -0.774 RESID 32 (S): CA 58.590 58.590 58.859 -0.269 RESID 32 (S): CB 64.008 64.008 63.334 0.674 RESID 32 (S): H 8.081 8.081 8.014 0.067 RESID 33 (E): N 121.738 121.738 130.034 -8.296 RESID 33 (E): HA 5.131 5.131 5.274 -0.143 RESID 33 (E): C 175.317 175.317 175.962 -0.645 RESID 33 (E): CA 55.212 55.212 55.530 -0.318 RESID 33 (E): CB 32.596 32.596 30.195 2.401 RESID 33 (E): H 8.616 8.616 8.448 0.168 RESID 34 (I): N 124.389 124.389 124.916 -0.527 RESID 34 (I): HA 4.359 4.359 4.461 -0.102 RESID 34 (I): C 174.612 174.612 175.032 -0.420 RESID 34 (I): CA 60.266 60.266 59.541 0.725 RESID 34 (I): CB 40.906 40.906 39.669 1.237 RESID 34 (I): H 8.670 8.670 8.264 0.406 RESID 35 (H): N 125.683 125.683 124.801 0.882 RESID 35 (H): HA 5.597 5.597 4.879 0.718 RESID 35 (H): C 174.902 174.902 174.542 0.360 RESID 35 (H): CA 54.765 54.765 53.964 0.801 RESID 35 (H): CB 32.411 32.411 32.522 -0.111 RESID 35 (H): H 8.699 8.699 8.679 0.020 RESID 36 (F): N 119.920 119.920 119.862 0.058 RESID 36 (F): HA 4.949 4.949 5.061 -0.112 RESID 36 (F): C 174.000 174.000 173.412 0.588 RESID 36 (F): CA 57.003 57.003 55.993 1.010 RESID 36 (F): CB 44.431 44.431 41.317 3.114 RESID 36 (F): H 9.103 9.103 8.181 0.922 RESID 37 (K): N 123.747 123.747 121.707 2.040 RESID 37 (K): HA 4.294 4.294 5.221 -0.927 RESID 37 (K): C 176.145 176.145 175.051 1.094 RESID 37 (K): CA 55.448 55.448 55.369 0.079 RESID 37 (K): CB 33.467 33.467 33.806 -0.339 RESID 37 (K): H 8.787 8.787 8.355 0.432 RESID 38 (V): N 119.736 119.736 118.319 1.417 RESID 38 (V): HA 4.957 4.957 4.440 0.517 RESID 38 (V): C 174.245 174.245 174.621 -0.376 RESID 38 (V): CA 58.935 58.935 59.290 -0.355 RESID 38 (V): CB 35.429 35.429 35.915 -0.486 RESID 38 (V): H 9.138 9.138 8.951 0.187 RESID 39 (K): N 122.359 122.359 121.163 1.196 RESID 39 (K): HA 3.837 3.837 4.452 -0.615 RESID 39 (K): C 179.383 179.383 177.981 1.402 RESID 39 (K): CA 56.814 56.814 56.341 0.473 RESID 39 (K): CB 30.576 30.576 33.278 -2.702 RESID 39 (K): H 8.611 8.611 8.536 0.075 RESID 40 (M): N 119.929 119.929 120.851 -0.922 RESID 40 (M): HA 4.103 4.103 4.282 -0.179 RESID 40 (M): C 176.546 176.546 177.035 -0.489 RESID 40 (M): CA 57.320 57.320 59.117 -1.797 RESID 40 (M): CB 30.903 30.903 32.764 -1.861 RESID 40 (M): H 8.562 8.562 9.167 -0.605 RESID 41 (T): N 100.263 100.263 109.717 -9.454 RESID 41 (T): HA 4.349 4.349 4.328 0.021 RESID 41 (T): C 174.506 174.506 174.566 -0.060 RESID 41 (T): CA 60.147 60.147 61.470 -1.323 RESID 41 (T): CB 68.836 68.836 68.053 0.783 RESID 41 (T): H 6.974 6.974 8.054 -1.080 RESID 42 (T): N 120.616 120.616 115.867 4.749 RESID 42 (T): HA 4.187 4.187 4.455 -0.268 RESID 42 (T): C 174.052 174.052 172.783 1.269 RESID 42 (T): CA 63.153 63.153 60.350 2.803 RESID 42 (T): CB 69.645 69.645 70.801 -1.156 RESID 42 (T): H 7.192 7.192 7.156 0.036 RESID 43 (H): N 126.236 126.236 120.714 5.522 RESID 43 (H): HA 4.411 4.411 4.531 -0.120 RESID 43 (H): C 178.431 178.431 176.117 2.314 RESID 43 (H): CA 57.366 57.366 55.808 1.558 RESID 43 (H): CB 30.155 30.155 30.795 -0.640 RESID 43 (H): H 8.807 8.807 8.474 0.333 RESID 44 (L): N 124.757 124.757 124.343 0.414 RESID 44 (L): HA 3.983 3.983 4.187 -0.204 RESID 44 (L): C 177.051 177.051 177.876 -0.825 RESID 44 (L): CA 58.790 58.790 55.218 3.571 RESID 44 (L): CB 41.240 41.240 41.012 0.228 RESID 44 (L): H 9.349 9.349 9.000 0.349 RESID 45 (K): N 121.424 121.424 119.490 1.934 RESID 45 (K): HA 3.584 3.584 3.813 -0.229 RESID 45 (K): C 176.867 176.867 177.855 -0.988 RESID 45 (K): CA 60.662 60.662 59.373 1.289 RESID 45 (K): CB 33.389 33.389 31.039 2.350 RESID 45 (K): H 8.543 8.543 7.872 0.671 RESID 46 (K): N 114.033 114.033 118.607 -4.574 RESID 46 (K): HA 4.087 4.087 4.002 0.085 RESID 46 (K): C 178.977 178.977 178.409 0.568 RESID 46 (K): CA 58.615 58.615 58.867 -0.252 RESID 46 (K): CB 31.643 31.643 31.744 -0.101 RESID 46 (K): H 7.517 7.517 7.436 0.081 RESID 47 (L): N 121.871 121.871 121.265 0.606 RESID 47 (L): HA 3.660 3.660 3.824 -0.164 RESID 47 (L): C 177.575 177.575 177.967 -0.392 RESID 47 (L): CA 58.514 58.514 57.498 1.016 RESID 47 (L): CB 41.890 41.890 41.912 -0.022 RESID 47 (L): H 6.739 6.739 7.516 -0.777 RESID 48 (K): N 118.246 118.246 118.536 -0.290 RESID 48 (K): HA 3.081 3.081 4.117 -1.036 RESID 48 (K): C 178.700 178.700 178.758 -0.058 RESID 48 (K): CA 59.712 59.712 59.569 0.143 RESID 48 (K): CB 32.411 32.411 31.582 0.829 RESID 48 (K): H 7.556 7.556 8.247 -0.691 RESID 49 (E): N 118.092 118.092 118.648 -0.556 RESID 49 (E): HA 3.973 3.973 3.980 -0.007 RESID 49 (E): C 179.453 179.453 178.778 0.675 RESID 49 (E): CA 59.627 59.627 58.613 1.014 RESID 49 (E): CB 30.120 30.120 28.701 1.419 RESID 49 (E): H 8.500 8.500 8.184 0.316 RESID 50 (S): N 115.646 115.646 116.768 -1.122 RESID 50 (S): HA 4.260 4.260 4.175 0.085 RESID 50 (S): C 177.171 177.171 176.639 0.532 RESID 50 (S): CA 61.947 61.947 61.542 0.405 RESID 50 (S): CB 63.258 63.258 63.202 0.056 RESID 50 (S): H 7.966 7.966 7.613 0.353 RESID 51 (Y): N 122.610 122.610 119.574 3.036 RESID 51 (Y): HA 4.026 4.026 4.440 -0.414 RESID 51 (Y): C 177.374 177.374 177.158 0.216 RESID 51 (Y): CA 63.608 63.608 59.688 3.920 RESID 51 (Y): CB 38.618 38.618 37.593 1.025 RESID 51 (Y): H 8.833 8.833 8.044 0.789 RESID 52 (C): N 117.395 117.395 119.488 -2.093 RESID 52 (C): HA 3.915 3.915 3.764 0.151 RESID 52 (C): C 177.182 177.182 176.581 0.601 RESID 52 (C): CA 65.108 65.108 64.484 0.624 RESID 52 (C): CB 26.151 26.151 27.118 -0.967 RESID 52 (C): H 8.676 8.676 7.302 1.374 RESID 53 (Q): N 119.196 119.196 118.711 0.485 RESID 53 (Q): HA 4.109 4.109 4.026 0.083 RESID 53 (Q): C 179.105 179.105 178.167 0.938 RESID 53 (Q): CA 58.973 58.973 58.208 0.765 RESID 53 (Q): CB 28.211 28.211 28.027 0.184 RESID 53 (Q): H 8.322 8.322 7.803 0.519 RESID 54 (R): N 120.139 120.139 119.728 0.411 RESID 54 (R): HA 4.018 4.018 4.133 -0.115 RESID 54 (R): C 178.300 178.300 178.484 -0.184 RESID 54 (R): CA 58.552 58.552 58.247 0.305 RESID 54 (R): CB 29.669 29.669 29.727 -0.058 RESID 54 (R): H 8.011 8.011 7.767 0.244 RESID 55 (Q): N 114.160 114.160 116.518 -2.358 RESID 55 (Q): HA 4.251 4.251 4.376 -0.125 RESID 55 (Q): C 176.410 176.410 176.982 -0.572 RESID 55 (Q): CA 55.119 55.119 56.706 -1.587 RESID 55 (Q): CB 29.424 29.424 29.594 -0.170 RESID 55 (Q): H 7.806 7.806 7.668 0.138 RESID 56 (G): N 109.749 109.749 107.934 1.815 RESID 56 (G): C 174.908 174.908 174.015 0.893 RESID 56 (G): CA 46.658 46.658 45.276 1.382 RESID 56 (G): H 7.932 7.932 7.719 0.213 RESID 57 (V): N 111.990 111.990 115.442 -3.452 RESID 57 (V): HA 4.941 4.941 4.686 0.255 RESID 57 (V): CA 57.534 57.534 58.031 -0.497 RESID 57 (V): CB 32.697 32.697 33.877 -1.180 RESID 57 (V): H 7.651 7.651 7.507 0.144 RESID 58 (P): HA 4.528 4.528 4.473 0.055 RESID 58 (P): C 179.169 179.169 177.750 1.419 RESID 58 (P): CA 62.211 62.211 62.543 -0.332 RESID 58 (P): CB 32.543 32.543 32.571 -0.028 RESID 59 (M): N 124.522 124.522 118.509 6.013 RESID 59 (M): HA 4.703 4.703 4.313 0.390 RESID 59 (M): C 177.459 177.459 175.791 1.668 RESID 59 (M): CA 58.247 58.247 57.888 0.359 RESID 59 (M): CB 32.795 32.795 32.325 0.470 RESID 59 (M): H 9.002 9.002 8.668 0.334 RESID 60 (N): N 113.185 113.185 112.956 0.229 RESID 60 (N): HA 4.673 4.673 4.643 0.030 RESID 60 (N): C 175.674 175.674 176.093 -0.419 RESID 60 (N): CA 53.935 53.935 53.762 0.173 RESID 60 (N): CB 37.217 37.217 37.538 -0.320 RESID 60 (N): H 8.424 8.424 8.113 0.311 RESID 61 (S): N 113.092 113.092 114.719 -1.627 RESID 61 (S): HA 4.500 4.500 4.576 -0.076 RESID 61 (S): C 173.455 173.455 173.689 -0.234 RESID 61 (S): CA 59.609 59.609 60.350 -0.741 RESID 61 (S): CB 64.812 64.812 64.439 0.373 RESID 61 (S): H 7.931 7.931 7.656 0.275 RESID 62 (L): N 120.961 120.961 117.190 3.771 RESID 62 (L): HA 5.109 5.109 5.074 0.035 RESID 62 (L): C 175.588 175.588 175.762 -0.174 RESID 62 (L): CA 53.575 53.575 53.062 0.513 RESID 62 (L): CB 46.262 46.262 44.517 1.745 RESID 62 (L): H 7.265 7.265 7.216 0.049 RESID 63 (R): N 120.142 120.142 119.732 0.410 RESID 63 (R): HA 4.668 4.668 4.366 0.302 RESID 63 (R): C 172.784 172.784 175.036 -2.252 RESID 63 (R): CA 54.488 54.488 54.575 -0.087 RESID 63 (R): CB 33.111 33.111 32.232 0.879 RESID 63 (R): H 8.993 8.993 8.857 0.136 RESID 64 (F): N 122.537 122.537 122.967 -0.430 RESID 64 (F): HA 4.959 4.959 5.536 -0.577 RESID 64 (F): C 174.150 174.150 174.516 -0.366 RESID 64 (F): CA 56.347 56.347 54.846 1.500 RESID 64 (F): CB 40.762 40.762 39.393 1.369 RESID 64 (F): H 8.923 8.923 8.061 0.862 RESID 65 (L): N 124.212 124.212 119.979 4.233 RESID 65 (L): HA 5.290 5.290 5.676 -0.386 RESID 65 (L): C 175.903 175.903 174.393 1.510 RESID 65 (L): CA 53.729 53.729 53.568 0.161 RESID 65 (L): CB 46.385 46.385 46.254 0.131 RESID 65 (L): H 9.738 9.738 9.211 0.527 RESID 66 (F): N 119.384 119.384 120.524 -1.140 RESID 66 (F): HA 5.202 5.202 4.988 0.214 RESID 66 (F): C 175.017 175.017 174.809 0.208 RESID 66 (F): CA 56.291 56.291 57.838 -1.547 RESID 66 (F): CB 41.700 41.700 42.741 -1.041 RESID 66 (F): H 8.968 8.968 9.159 -0.191 RESID 67 (E): N 129.196 129.196 124.777 4.419 RESID 67 (E): HA 3.540 3.540 3.588 -0.048 RESID 67 (E): C 176.778 176.778 176.086 0.692 RESID 67 (E): CA 56.769 56.769 56.767 0.002 RESID 67 (E): CB 26.897 26.897 27.356 -0.459 RESID 67 (E): H 9.381 9.381 8.704 0.677 RESID 68 (G): N 103.263 103.263 104.893 -1.630 RESID 68 (G): C 173.651 173.651 173.210 0.441 RESID 68 (G): CA 45.476 45.476 44.841 0.635 RESID 68 (G): H 8.858 8.858 8.229 0.629 RESID 69 (Q): N 120.732 120.732 119.023 1.709 RESID 69 (Q): HA 4.589 4.589 4.717 -0.128 RESID 69 (Q): C 175.204 175.204 174.483 0.721 RESID 69 (Q): CA 53.776 53.776 54.128 -0.352 RESID 69 (Q): CB 30.660 30.660 31.881 -1.220 RESID 69 (Q): H 7.996 7.996 8.103 -0.107 RESID 70 (R): N 125.102 125.102 123.585 1.517 RESID 70 (R): HA 4.395 4.395 4.769 -0.374 RESID 70 (R): C 177.004 177.004 176.105 0.899 RESID 70 (R): CA 57.305 57.305 56.191 1.114 RESID 70 (R): CB 30.511 30.511 31.192 -0.681 RESID 70 (R): H 8.823 8.823 8.788 0.035 RESID 71 (I): N 126.949 126.949 122.796 4.153 RESID 71 (I): HA 4.477 4.477 4.496 -0.019 RESID 71 (I): C 176.145 176.145 175.413 0.732 RESID 71 (I): CA 61.337 61.337 59.169 2.168 RESID 71 (I): CB 39.067 39.067 36.578 2.489 RESID 71 (I): H 9.020 9.020 8.748 0.272 RESID 72 (A): N 139.307 139.307 130.226 9.081 RESID 72 (A): HA 4.334 4.334 4.514 -0.180 RESID 72 (A): C 177.973 177.973 178.172 -0.199 RESID 72 (A): CA 50.785 50.785 50.163 0.622 RESID 72 (A): CB 18.407 18.407 21.206 -2.799 RESID 72 (A): H 10.910 10.910 7.985 2.925 RESID 73 (D): N 120.493 120.493 118.707 1.786 RESID 73 (D): HA 3.823 3.823 4.202 -0.379 RESID 73 (D): C 176.104 176.104 176.128 -0.024 RESID 73 (D): CA 57.113 57.113 56.574 0.539 RESID 73 (D): CB 40.032 40.032 40.527 -0.495 RESID 73 (D): H 8.770 8.770 8.622 0.148 RESID 74 (N): N 109.526 109.526 115.607 -6.081 RESID 74 (N): HA 4.245 4.245 4.160 0.085 RESID 74 (N): C 176.050 176.050 174.853 1.197 RESID 74 (N): CA 52.073 52.073 52.692 -0.619 RESID 74 (N): CB 37.343 37.343 38.549 -1.206 RESID 74 (N): H 7.738 7.738 8.079 -0.341 RESID 75 (H): N 119.821 119.821 119.791 0.030 RESID 75 (H): HA 4.908 4.908 4.613 0.295 RESID 75 (H): C 175.680 175.680 174.099 1.581 RESID 75 (H): CA 56.606 56.606 56.354 0.252 RESID 75 (H): CB 33.549 33.549 31.360 2.189 RESID 75 (H): H 7.149 7.149 7.614 -0.465 RESID 76 (T): N 108.304 108.304 113.834 -5.530 RESID 76 (T): HA 5.197 5.197 5.094 0.103 RESID 76 (T): CA 57.594 57.594 58.257 -0.663 RESID 76 (T): CB 70.033 70.033 70.755 -0.722 RESID 76 (T): H 7.303 7.303 8.311 -1.008 RESID 77 (P): HA 4.241 4.241 4.207 0.034 RESID 77 (P): C 178.445 178.445 177.880 0.565 RESID 77 (P): CA 65.724 65.724 65.039 0.685 RESID 77 (P): CB 32.479 32.479 31.959 0.520 RESID 78 (K): N 115.329 115.329 116.180 -0.851 RESID 78 (K): HA 3.956 3.956 4.069 -0.113 RESID 78 (K): C 179.328 179.328 178.819 0.509 RESID 78 (K): CA 59.012 59.012 59.157 -0.145 RESID 78 (K): CB 32.845 32.845 31.584 1.261 RESID 78 (K): H 8.073 8.073 7.643 0.430 RESID 79 (E): N 120.840 120.840 119.444 1.396 RESID 79 (E): HA 3.957 3.957 4.156 -0.199 RESID 79 (E): C 178.566 178.566 178.421 0.145 RESID 79 (E): CA 58.790 58.790 58.185 0.605 RESID 79 (E): CB 30.290 30.290 29.373 0.917 RESID 79 (E): H 7.978 7.978 7.598 0.380 RESID 80 (L): N 115.072 115.072 118.007 -2.935 RESID 80 (L): HA 4.222 4.222 4.315 -0.093 RESID 80 (L): C 176.602 176.602 177.511 -0.909 RESID 80 (L): CA 54.613 54.613 55.172 -0.559 RESID 80 (L): CB 42.453 42.453 42.130 0.323 RESID 80 (L): H 7.486 7.486 8.078 -0.592 RESID 81 (G): N 108.019 108.019 106.963 1.056 RESID 81 (G): C 175.390 175.390 174.138 1.252 RESID 81 (G): CA 46.622 46.622 45.212 1.410 RESID 81 (G): H 7.644 7.644 7.347 0.297 RESID 82 (M): N 117.606 117.606 118.606 -1.000 RESID 82 (M): HA 4.185 4.185 4.992 -0.807 RESID 82 (M): C 174.482 174.482 175.144 -0.662 RESID 82 (M): CA 57.019 57.019 55.101 1.918 RESID 82 (M): CB 34.089 34.089 35.668 -1.579 RESID 82 (M): H 7.628 7.628 8.160 -0.532 RESID 83 (E): N 120.980 120.980 117.996 2.984 RESID 83 (E): HA 4.457 4.457 4.807 -0.350 RESID 83 (E): C 174.297 174.297 175.495 -1.198 RESID 83 (E): CA 53.875 53.875 54.103 -0.228 RESID 83 (E): CB 33.937 33.937 32.535 1.402 RESID 83 (E): H 9.314 9.314 8.779 0.535 RESID 84 (E): N 119.063 119.063 120.692 -1.629 RESID 84 (E): HA 4.199 4.199 4.052 0.147 RESID 84 (E): C 177.527 177.527 176.656 0.871 RESID 84 (E): CA 58.549 58.549 56.693 1.856 RESID 84 (E): CB 29.993 29.993 29.527 0.466 RESID 84 (E): H 8.341 8.341 8.476 -0.135 RESID 85 (E): N 118.840 118.840 120.021 -1.181 RESID 85 (E): HA 3.645 3.645 3.864 -0.219 RESID 85 (E): C 175.047 175.047 175.414 -0.367 RESID 85 (E): CA 58.846 58.846 57.847 0.999 RESID 85 (E): CB 26.691 26.691 29.322 -2.631 RESID 85 (E): H 9.357 9.357 9.083 0.274 RESID 86 (D): N 120.217 120.217 119.706 0.511 RESID 86 (D): HA 4.880 4.880 4.575 0.305 RESID 86 (D): C 174.417 174.417 174.360 0.057 RESID 86 (D): CA 55.822 55.822 55.566 0.256 RESID 86 (D): CB 41.926 41.926 42.154 -0.228 RESID 86 (D): H 8.155 8.155 7.637 0.518 RESID 87 (V): N 116.641 116.641 119.997 -3.356 RESID 87 (V): HA 4.924 4.924 5.086 -0.162 RESID 87 (V): C 176.064 176.064 174.674 1.390 RESID 87 (V): CA 61.311 61.311 60.068 1.243 RESID 87 (V): CB 35.067 35.067 35.121 -0.054 RESID 87 (V): H 8.191 8.191 8.218 -0.027 RESID 88 (I): N 127.353 127.353 125.479 1.874 RESID 88 (I): HA 4.845 4.845 4.612 0.233 RESID 88 (I): C 174.967 174.967 173.905 1.062 RESID 88 (I): CA 59.381 59.381 59.845 -0.464 RESID 88 (I): CB 40.984 40.984 41.039 -0.055 RESID 88 (I): H 9.165 9.165 9.004 0.161 RESID 89 (E): N 125.851 125.851 123.912 1.939 RESID 89 (E): HA 4.820 4.820 4.697 0.123 RESID 89 (E): C 175.262 175.262 174.927 0.335 RESID 89 (E): CA 55.158 55.158 54.877 0.281 RESID 89 (E): CB 33.359 33.359 32.281 1.078 RESID 89 (E): H 8.858 8.858 8.665 0.193 RESID 90 (V): N 119.735 119.735 125.745 -6.010 RESID 90 (V): HA 4.817 4.817 5.418 -0.601 RESID 90 (V): C 174.870 174.870 174.624 0.246 RESID 90 (V): CA 59.412 59.412 60.762 -1.350 RESID 90 (V): CB 34.031 34.031 34.492 -0.461 RESID 90 (V): H 7.770 7.770 8.053 -0.283 RESID 91 (Y): N 124.243 124.243 124.689 -0.446 RESID 91 (Y): HA 4.621 4.621 4.747 -0.126 RESID 91 (Y): C 174.588 174.588 174.558 0.030 RESID 91 (Y): CA 56.018 56.018 57.006 -0.988 RESID 91 (Y): CB 42.641 42.641 42.170 0.471 RESID 91 (Y): H 8.540 8.540 9.263 -0.723 RESID 92 (Q): N 120.784 120.784 119.526 1.258 RESID 92 (Q): HA 4.529 4.529 4.746 -0.217 RESID 92 (Q): C 176.679 176.679 175.818 0.861 RESID 92 (Q): CA 56.135 56.135 55.285 0.850 RESID 92 (Q): CB 29.342 29.342 30.476 -1.134 RESID 92 (Q): H 8.726 8.726 8.766 -0.040 RESID 93 (E): N 125.131 125.131 123.384 1.747 RESID 93 (E): HA 4.364 4.364 4.555 -0.191 RESID 93 (E): C 176.244 176.244 176.677 -0.433 RESID 93 (E): CA 56.111 56.111 55.726 0.385 RESID 93 (E): CB 30.517 30.517 30.331 0.186 RESID 93 (E): H 8.419 8.419 9.065 -0.646 RESID 94 (Q): N 122.912 122.912 119.833 3.079 RESID 94 (Q): HA 4.439 4.439 4.279 0.160 RESID 94 (Q): C 176.135 176.135 176.157 -0.022 RESID 94 (Q): CA 55.585 55.585 56.349 -0.764 RESID 94 (Q): CB 29.513 29.513 29.350 0.163 RESID 94 (Q): H 8.780 8.780 7.694 1.086 RESID 95 (T): N 116.094 116.094 113.410 2.684 RESID 95 (T): HA 4.294 4.294 4.392 -0.098 RESID 95 (T): C 175.136 175.136 175.578 -0.442 RESID 95 (T): CA 61.971 61.971 61.645 0.327 RESID 95 (T): CB 69.829 69.829 69.018 0.811 RESID 95 (T): H 8.392 8.392 8.307 0.085 RESID 96 (G): N 111.858 111.858 115.674 -3.816 RESID 96 (G): C 173.704 173.704 173.857 -0.153 RESID 96 (G): CA 45.424 45.424 44.709 0.715 RESID 96 (G): H 8.508 8.508 8.913 -0.405 N HA C CA CB H RESID 3 (D): 3.249 -0.128 0.922 0.646 -0.294 0.231 RESID 4 (Q): -0.150 -0.051 0.462 -0.450 0.466 0.261 RESID 5 (E): -1.450 -0.417 0.911 0.873 -0.636 -0.074 RESID 6 (A): 2.937 -0.500 1.215 0.599 -0.838 -0.343 RESID 7 (K): 2.930 -0.014 ----- -0.208 0.029 0.197 RESID 8 (P): ----- -0.123 0.171 0.075 -0.393 ----- RESID 9 (S): 0.427 -0.066 0.077 -0.200 -0.628 -0.289 RESID 10 (T): -1.411 -0.067 3.390 -0.192 -1.695 0.752 RESID 11 (E): -2.179 -0.013 0.093 -0.293 -0.386 -0.058 RESID 12 (D): -3.996 -0.213 0.885 0.631 -0.480 -0.035 RESID 13 (L): 1.658 -0.109 1.344 0.568 -0.143 0.390 RESID 14 (G): 0.880 ----- 0.453 0.612 ----- 0.196 RESID 15 (D): -0.837 -0.273 0.985 -0.034 -0.533 -0.241 RESID 16 (K): 1.199 -0.434 0.543 0.984 -5.063 0.371 RESID 17 (K): 1.001 -0.133 1.370 -0.089 -0.356 -0.074 RESID 18 (E): 3.800 -0.201 2.462 1.111 -1.022 0.158 RESID 19 (G): 2.735 ----- -0.166 -0.247 ----- 0.169 RESID 20 (E): 3.759 0.205 0.395 -0.553 2.358 -0.244 RESID 21 (Y): 5.146 -0.206 0.891 1.179 1.166 1.221 RESID 22 (I): 0.948 0.119 -0.891 0.261 0.407 0.017 RESID 23 (K): 4.496 0.075 0.085 0.309 -1.127 0.353 RESID 24 (L): 2.404 -0.221 1.403 -0.969 -0.398 -0.110 RESID 25 (K): 0.775 -0.004 0.071 1.369 -1.714 0.253 RESID 26 (V): -0.015 0.413 1.874 0.559 -3.496 0.408 RESID 27 (I): 1.241 0.474 0.513 1.544 2.984 0.630 RESID 28 (G): 0.118 ----- 0.003 -0.547 ----- -0.057 RESID 29 (Q): 2.297 0.100 -0.512 0.302 0.402 -0.051 RESID 30 (D): 0.526 -0.170 1.118 -0.199 -1.020 0.329 RESID 31 (S): -1.565 -0.007 0.204 1.617 0.126 -0.140 RESID 32 (S): 0.654 0.012 -0.774 -0.269 0.674 0.067 RESID 33 (E): -8.296 -0.143 -0.645 -0.318 2.401 0.168 RESID 34 (I): -0.527 -0.102 -0.420 0.725 1.237 0.406 RESID 35 (H): 0.882 0.718 0.360 0.801 -0.111 0.020 RESID 36 (F): 0.058 -0.112 0.588 1.010 3.114 0.922 RESID 37 (K): 2.040 -0.927 1.094 0.079 -0.339 0.432 RESID 38 (V): 1.417 0.517 -0.376 -0.355 -0.486 0.187 RESID 39 (K): 1.196 -0.615 1.402 0.473 -2.702 0.075 RESID 40 (M): -0.922 -0.179 -0.489 -1.797 -1.861 -0.605 RESID 41 (T): -9.454 0.021 -0.060 -1.323 0.783 -1.080 RESID 42 (T): 4.749 -0.268 1.269 2.803 -1.156 0.036 RESID 43 (H): 5.522 -0.120 2.314 1.558 -0.640 0.333 RESID 44 (L): 0.414 -0.204 -0.825 3.571 0.228 0.349 RESID 45 (K): 1.934 -0.229 -0.988 1.289 2.350 0.671 RESID 46 (K): -4.574 0.085 0.568 -0.252 -0.101 0.081 RESID 47 (L): 0.606 -0.164 -0.392 1.016 -0.022 -0.777 RESID 48 (K): -0.290 -1.036 -0.058 0.143 0.829 -0.691 RESID 49 (E): -0.556 -0.007 0.675 1.014 1.419 0.316 RESID 50 (S): -1.122 0.085 0.532 0.405 0.056 0.353 RESID 51 (Y): 3.036 -0.414 0.216 3.920 1.025 0.789 RESID 52 (C): -2.093 0.151 0.601 0.624 -0.967 1.374 RESID 53 (Q): 0.485 0.083 0.938 0.765 0.184 0.519 RESID 54 (R): 0.411 -0.115 -0.184 0.305 -0.058 0.244 RESID 55 (Q): -2.358 -0.125 -0.572 -1.587 -0.170 0.138 RESID 56 (G): 1.815 ----- 0.893 1.382 ----- 0.213 RESID 57 (V): -3.452 0.255 ----- -0.497 -1.180 0.144 RESID 58 (P): ----- 0.055 1.419 -0.332 -0.028 ----- RESID 59 (M): 6.013 0.390 1.668 0.359 0.470 0.334 RESID 60 (N): 0.229 0.030 -0.419 0.173 -0.320 0.311 RESID 61 (S): -1.627 -0.076 -0.234 -0.741 0.373 0.275 RESID 62 (L): 3.771 0.035 -0.174 0.513 1.745 0.049 RESID 63 (R): 0.410 0.302 -2.252 -0.087 0.879 0.136 RESID 64 (F): -0.430 -0.577 -0.366 1.500 1.369 0.862 RESID 65 (L): 4.233 -0.386 1.510 0.161 0.131 0.527 RESID 66 (F): -1.140 0.214 0.208 -1.547 -1.041 -0.191 RESID 67 (E): 4.419 -0.048 0.692 0.002 -0.459 0.677 RESID 68 (G): -1.630 ----- 0.441 0.635 ----- 0.629 RESID 69 (Q): 1.709 -0.128 0.721 -0.352 -1.220 -0.107 RESID 70 (R): 1.517 -0.374 0.899 1.114 -0.681 0.035 RESID 71 (I): 4.153 -0.019 0.732 2.168 2.489 0.272 RESID 72 (A): 9.081 -0.180 -0.199 0.622 -2.799 2.925 RESID 73 (D): 1.786 -0.379 -0.024 0.539 -0.495 0.148 RESID 74 (N): -6.081 0.085 1.197 -0.619 -1.206 -0.341 RESID 75 (H): 0.030 0.295 1.581 0.252 2.189 -0.465 RESID 76 (T): -5.530 0.103 ----- -0.663 -0.722 -1.008 RESID 77 (P): ----- 0.034 0.565 0.685 0.520 ----- RESID 78 (K): -0.851 -0.113 0.509 -0.145 1.261 0.430 RESID 79 (E): 1.396 -0.199 0.145 0.605 0.917 0.380 RESID 80 (L): -2.935 -0.093 -0.909 -0.559 0.323 -0.592 RESID 81 (G): 1.056 ----- 1.252 1.410 ----- 0.297 RESID 82 (M): -1.000 -0.807 -0.662 1.918 -1.579 -0.532 RESID 83 (E): 2.984 -0.350 -1.198 -0.228 1.402 0.535 RESID 84 (E): -1.629 0.147 0.871 1.856 0.466 -0.135 RESID 85 (E): -1.181 -0.219 -0.367 0.999 -2.631 0.274 RESID 86 (D): 0.511 0.305 0.057 0.256 -0.228 0.518 RESID 87 (V): -3.356 -0.162 1.390 1.243 -0.054 -0.027 RESID 88 (I): 1.874 0.233 1.062 -0.464 -0.055 0.161 RESID 89 (E): 1.939 0.123 0.335 0.281 1.078 0.193 RESID 90 (V): -6.010 -0.601 0.246 -1.350 -0.461 -0.283 RESID 91 (Y): -0.446 -0.126 0.030 -0.988 0.471 -0.723 RESID 92 (Q): 1.258 -0.217 0.861 0.850 -1.134 -0.040 RESID 93 (E): 1.747 -0.191 -0.433 0.385 0.186 -0.646 RESID 94 (Q): 3.079 0.160 -0.022 -0.764 0.163 1.086 RESID 95 (T): 2.684 -0.098 -0.442 0.327 0.811 0.085 RESID 96 (G): -3.816 ----- -0.153 0.715 ----- -0.405 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 92 Average Difference: -0.441 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 102 Average Difference: 0.075 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 92 Average Difference: -0.404 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 95 Average Difference: -0.359 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.341 ppm Count: 88 Average Difference: 0.053 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 92 Average Difference: -0.153 +/- 0.534 ppm