For BMRB entry 18901: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.560 -1.688 RESID 6 (F): HA 4.790 4.790 4.761 0.029 RESID 6 (F): CA 56.026 56.026 55.670 0.356 RESID 6 (F): CB 38.260 38.260 39.852 -1.592 RESID 6 (F): H 7.818 7.818 8.375 -0.557 RESID 7 (P): CA 4.186 4.186 63.295 -59.109 RESID 8 (G): N 101.657 101.657 107.635 -5.978 RESID 8 (G): CA 44.176 44.176 44.294 -0.118 RESID 8 (G): H 7.927 7.927 7.829 0.098 RESID 9 (A): N 120.767 120.767 121.597 -0.830 RESID 9 (A): HA 4.865 4.865 5.073 -0.208 RESID 9 (A): CA 50.198 50.198 49.306 0.892 RESID 9 (A): CB 18.937 18.937 20.660 -1.723 RESID 9 (A): H 8.235 8.235 8.393 -0.158 RESID 10 (P): HA 4.357 4.357 4.923 -0.566 RESID 10 (P): CA 63.312 63.312 62.996 0.316 RESID 10 (P): CB 32.811 32.811 32.059 0.752 RESID 11 (C): N 114.905 114.905 120.375 -5.470 RESID 11 (C): HA 4.938 4.938 4.680 0.258 RESID 11 (C): C 172.706 172.706 174.671 -1.965 RESID 11 (C): CA 56.838 56.838 57.778 -0.940 RESID 11 (C): CB 32.139 32.139 30.341 1.798 RESID 11 (C): H 8.084 8.084 8.636 -0.552 RESID 12 (A): N 120.844 120.844 122.532 -1.688 RESID 12 (A): HA 3.927 3.927 3.999 -0.072 RESID 12 (A): C 176.005 176.005 176.730 -0.725 RESID 12 (A): CA 52.764 52.764 53.629 -0.865 RESID 12 (A): CB 17.596 17.596 17.704 -0.108 RESID 12 (A): H 8.535 8.535 8.521 0.014 RESID 13 (I): N 116.800 116.800 117.832 -1.032 RESID 13 (I): HA 4.453 4.453 4.091 0.362 RESID 13 (I): C 177.506 177.506 176.698 0.808 RESID 13 (I): CA 62.335 62.335 62.308 0.027 RESID 13 (I): CB 37.868 37.868 38.653 -0.785 RESID 13 (I): H 7.802 7.802 7.718 0.084 RESID 14 (K): N 129.030 129.030 126.735 2.295 RESID 14 (K): HA 4.597 4.597 4.646 -0.049 RESID 14 (K): C 175.508 175.508 174.300 1.208 RESID 14 (K): CA 55.552 55.552 54.748 0.804 RESID 14 (K): CB 35.288 35.288 36.421 -1.133 RESID 14 (K): H 9.249 9.249 8.222 1.027 RESID 15 (I): N 121.333 121.333 119.541 1.792 RESID 15 (I): HA 4.584 4.584 4.594 -0.010 RESID 15 (I): C 175.983 175.983 175.028 0.955 RESID 15 (I): CA 60.808 60.808 59.852 0.956 RESID 15 (I): CB 40.620 40.620 41.406 -0.786 RESID 15 (I): H 8.231 8.231 8.217 0.014 RESID 16 (S): N 120.251 120.251 119.437 0.814 RESID 16 (S): HA 4.933 4.933 4.994 -0.061 RESID 16 (S): C 173.725 173.725 173.394 0.331 RESID 16 (S): CA 56.656 56.656 56.839 -0.183 RESID 16 (S): CB 65.750 65.750 66.194 -0.444 RESID 16 (S): H 8.694 8.694 8.745 -0.051 RESID 17 (K): N 124.155 124.155 121.284 2.871 RESID 17 (K): HA 4.660 4.660 4.494 0.166 RESID 17 (K): C 175.815 175.815 175.708 0.107 RESID 17 (K): CA 57.275 57.275 56.480 0.795 RESID 17 (K): CB 34.566 34.566 33.710 0.856 RESID 17 (K): H 8.985 8.985 8.650 0.335 RESID 18 (S): N 121.663 121.663 115.002 6.661 RESID 18 (S): HA 5.076 5.076 4.921 0.155 RESID 18 (S): CA 56.676 56.676 55.863 0.813 RESID 18 (S): CB 64.993 64.993 63.335 1.658 RESID 18 (S): H 8.555 8.555 8.154 0.401 RESID 19 (P): HA 4.334 4.334 4.405 -0.071 RESID 19 (P): C 177.406 177.406 176.749 0.657 RESID 19 (P): CA 65.489 65.489 65.136 0.353 RESID 19 (P): CB 32.065 32.065 31.952 0.113 RESID 20 (D): N 110.573 110.573 118.371 -7.798 RESID 20 (D): HA 4.679 4.679 4.863 -0.184 RESID 20 (D): C 176.667 176.667 175.564 1.103 RESID 20 (D): CA 53.558 53.558 53.223 0.335 RESID 20 (D): CB 41.423 41.423 41.505 -0.082 RESID 20 (D): H 8.019 8.019 8.438 -0.419 RESID 21 (G): N 107.592 107.592 105.953 1.639 RESID 21 (G): C 172.365 172.365 172.557 -0.192 RESID 21 (G): CA 45.730 45.730 44.953 0.777 RESID 21 (G): H 7.623 7.623 7.313 0.310 RESID 22 (A): N 123.764 123.764 123.854 -0.090 RESID 22 (A): HA 4.787 4.787 4.883 -0.096 RESID 22 (A): C 175.801 175.801 175.977 -0.176 RESID 22 (A): CA 50.779 50.779 50.023 0.756 RESID 22 (A): CB 21.134 21.134 21.361 -0.227 RESID 22 (A): H 8.704 8.704 8.024 0.680 RESID 23 (H): N 120.666 120.666 119.512 1.154 RESID 23 (H): HA 4.981 4.981 4.504 0.477 RESID 23 (H): C 174.199 174.199 174.385 -0.186 RESID 23 (H): CA 54.267 54.267 57.138 -2.871 RESID 23 (H): CB 29.989 29.989 30.854 -0.865 RESID 23 (H): H 9.088 9.088 8.514 0.574 RESID 24 (L): N 127.467 127.467 122.664 4.803 RESID 24 (L): HA 5.180 5.180 4.930 0.250 RESID 24 (L): C 176.430 176.430 175.841 0.589 RESID 24 (L): CA 55.528 55.528 53.708 1.820 RESID 24 (L): CB 44.957 44.957 45.898 -0.941 RESID 24 (L): H 8.702 8.702 8.437 0.265 RESID 25 (T): N 111.459 111.459 112.354 -0.895 RESID 25 (T): HA 4.186 4.186 3.682 0.504 RESID 25 (T): C 172.720 172.720 171.227 1.493 RESID 25 (T): CA 60.798 60.798 60.958 -0.160 RESID 25 (T): CB 72.021 72.021 69.976 2.045 RESID 25 (T): H 8.643 8.643 7.190 1.453 RESID 26 (W): N 117.073 117.073 122.502 -5.429 RESID 26 (W): HA 5.033 5.033 5.019 0.014 RESID 26 (W): C 173.425 173.425 174.183 -0.758 RESID 26 (W): CA 56.687 56.687 56.428 0.258 RESID 26 (W): CB 30.157 30.157 32.282 -2.125 RESID 26 (W): H 7.301 7.301 8.295 -0.994 RESID 27 (E): N 115.563 115.563 118.461 -2.898 RESID 27 (E): HA 4.822 4.822 4.982 -0.160 RESID 27 (E): CA 52.889 52.889 53.524 -0.635 RESID 27 (E): CB 30.830 30.830 33.031 -2.201 RESID 27 (E): H 8.753 8.753 8.894 -0.141 RESID 28 (P): HA 4.339 4.339 4.789 -0.450 RESID 28 (P): CA 65.547 65.547 61.982 3.565 RESID 28 (P): CB 32.141 32.141 30.772 1.369 RESID 29 (P): HA 4.285 4.285 4.487 -0.202 RESID 29 (P): CA 61.980 61.980 62.955 -0.975 RESID 29 (P): CB 32.884 32.884 32.515 0.369 RESID 30 (S): N 110.838 110.838 115.062 -4.224 RESID 30 (S): HA 3.910 3.910 4.668 -0.758 RESID 30 (S): CA 56.967 56.967 58.094 -1.127 RESID 30 (S): CB 64.771 64.771 62.287 2.484 RESID 30 (S): H 8.317 8.317 8.484 -0.167 RESID 31 (V): N 114.209 114.209 119.968 -5.759 RESID 31 (V): HA 4.208 4.208 4.572 -0.364 RESID 31 (V): CA 61.780 61.780 62.528 -0.748 RESID 31 (V): CB 32.771 32.771 32.869 -0.098 RESID 31 (V): H 8.320 8.320 7.851 0.469 RESID 32 (T): N 119.600 119.600 115.165 4.435 RESID 32 (T): HA 4.179 4.179 4.629 -0.450 RESID 32 (T): CA 60.465 60.465 60.409 0.056 RESID 32 (T): CB 63.211 63.211 70.587 -7.376 RESID 32 (T): H 7.828 7.828 7.961 -0.133 RESID 33 (S): N 115.967 115.967 117.300 -1.333 RESID 33 (S): HA 4.179 4.179 4.268 -0.089 RESID 33 (S): C 174.332 174.332 175.244 -0.912 RESID 33 (S): CA 60.428 60.428 59.834 0.594 RESID 33 (S): CB 62.209 62.209 63.322 -1.113 RESID 33 (S): H 8.292 8.292 8.534 -0.242 RESID 34 (G): N 106.879 106.879 109.827 -2.948 RESID 34 (G): C 173.709 173.709 173.509 0.200 RESID 34 (G): CA 44.371 44.371 44.825 -0.454 RESID 34 (G): H 7.848 7.848 8.334 -0.486 RESID 35 (K): N 122.205 122.205 125.028 -2.823 RESID 35 (K): HA 4.310 4.310 4.484 -0.174 RESID 35 (K): C 176.262 176.262 175.269 0.993 RESID 35 (K): CA 55.671 55.671 55.324 0.347 RESID 35 (K): CB 34.247 34.247 32.248 1.999 RESID 35 (K): H 8.628 8.628 8.411 0.217 RESID 36 (I): N 120.178 120.178 122.102 -1.924 RESID 36 (I): HA 4.121 4.121 4.036 0.085 RESID 36 (I): C 177.751 177.751 176.879 0.872 RESID 36 (I): CA 58.921 58.921 61.793 -2.872 RESID 36 (I): CB 35.312 35.312 38.907 -3.595 RESID 36 (I): H 8.344 8.344 8.036 0.308 RESID 37 (I): N 122.285 122.285 119.450 2.835 RESID 37 (I): HA 4.217 4.217 4.567 -0.350 RESID 37 (I): C 176.085 176.085 175.638 0.447 RESID 37 (I): CA 60.942 60.942 60.820 0.122 RESID 37 (I): CB 39.799 39.799 40.367 -0.568 RESID 37 (I): H 8.460 8.460 8.906 -0.446 RESID 38 (E): N 116.489 116.489 118.179 -1.690 RESID 38 (E): HA 4.169 4.169 4.876 -0.707 RESID 38 (E): C 171.864 171.864 173.884 -2.020 RESID 38 (E): CA 55.976 55.976 55.537 0.439 RESID 38 (E): CB 34.480 34.480 33.332 1.148 RESID 38 (E): H 7.143 7.143 7.632 -0.489 RESID 39 (Y): N 118.418 118.418 116.848 1.570 RESID 39 (Y): HA 5.695 5.695 4.861 0.834 RESID 39 (Y): C 176.190 176.190 174.541 1.649 RESID 39 (Y): CA 56.911 56.911 57.346 -0.435 RESID 39 (Y): CB 43.736 43.736 42.577 1.159 RESID 39 (Y): H 8.860 8.860 8.862 -0.002 RESID 40 (S): N 111.613 111.613 112.873 -1.260 RESID 40 (S): HA 5.497 5.497 4.389 1.108 RESID 40 (S): C 172.888 172.888 171.400 1.488 RESID 40 (S): CA 58.729 58.729 57.111 1.618 RESID 40 (S): CB 69.596 69.596 66.883 2.713 RESID 40 (S): H 8.705 8.705 8.187 0.518 RESID 41 (V): N 119.202 119.202 122.060 -2.858 RESID 41 (V): HA 4.836 4.836 4.288 0.548 RESID 41 (V): C 175.106 175.106 173.547 1.559 RESID 41 (V): CA 60.666 60.666 60.617 0.049 RESID 41 (V): CB 34.691 34.691 34.436 0.255 RESID 41 (V): H 8.428 8.428 8.383 0.045 RESID 42 (Y): N 124.792 124.792 127.858 -3.066 RESID 42 (Y): HA 5.496 5.496 4.735 0.761 RESID 42 (Y): C 174.659 174.659 174.514 0.145 RESID 42 (Y): CA 55.760 55.760 55.130 0.629 RESID 42 (Y): CB 42.396 42.396 36.419 5.977 RESID 42 (Y): H 9.773 9.773 8.194 1.579 RESID 43 (L): N 123.210 123.210 126.208 -2.998 RESID 43 (L): HA 5.253 5.253 4.193 1.060 RESID 43 (L): C 176.296 176.296 175.652 0.644 RESID 43 (L): CA 53.346 53.346 54.161 -0.815 RESID 43 (L): CB 48.549 48.549 43.253 5.296 RESID 43 (L): H 9.368 9.368 8.038 1.330 RESID 44 (A): N 127.556 127.556 128.201 -0.645 RESID 44 (A): HA 4.324 4.324 5.316 -0.992 RESID 44 (A): C 178.318 178.318 176.780 1.538 RESID 44 (A): CA 51.744 51.744 51.221 0.522 RESID 44 (A): CB 18.649 18.649 20.239 -1.590 RESID 44 (A): H 8.366 8.366 8.211 0.155 RESID 45 (I): N 119.672 119.672 114.189 5.483 RESID 45 (I): HA 4.743 4.743 4.670 0.073 RESID 45 (I): C 175.937 175.937 175.310 0.627 RESID 45 (I): CA 60.120 60.120 59.987 0.133 RESID 45 (I): CB 41.789 41.789 41.448 0.341 RESID 45 (I): H 8.599 8.599 7.779 0.820 RESID 46 (Q): N 120.248 120.248 121.573 -1.325 RESID 46 (Q): HA 4.407 4.407 4.369 0.038 RESID 46 (Q): C 176.355 176.355 174.918 1.437 RESID 46 (Q): CA 55.814 55.814 56.553 -0.739 RESID 46 (Q): CB 29.840 29.840 28.079 1.761 RESID 46 (Q): H 8.207 8.207 8.555 -0.348 RESID 47 (S): N 117.541 117.541 117.962 -0.421 RESID 47 (S): HA 4.445 4.445 4.610 -0.165 RESID 47 (S): C 175.100 175.100 172.980 2.120 RESID 47 (S): CA 57.957 57.957 57.203 0.754 RESID 47 (S): CB 64.188 64.188 64.406 -0.218 RESID 47 (S): H 8.316 8.316 8.020 0.296 RESID 48 (S): N 116.421 116.421 117.202 -0.781 RESID 48 (S): HA 4.446 4.446 4.495 -0.049 RESID 48 (S): CA 58.395 58.395 59.122 -0.727 RESID 48 (S): CB 63.932 63.932 63.723 0.209 RESID 48 (S): H 8.096 8.096 8.427 -0.331 RESID 49 (Q): N 120.755 120.755 123.269 -2.514 RESID 49 (Q): HA 4.311 4.311 4.486 -0.175 RESID 49 (Q): C 176.420 176.420 174.442 1.978 RESID 49 (Q): CA 55.842 55.842 55.092 0.750 RESID 49 (Q): CB 29.751 29.751 30.889 -1.138 RESID 49 (Q): H 8.308 8.308 8.482 -0.174 RESID 50 (A): N 124.199 124.199 123.063 1.136 RESID 50 (A): HA 4.312 4.312 4.373 -0.061 RESID 50 (A): C 178.375 178.375 175.985 2.390 RESID 50 (A): CA 52.620 52.620 52.361 0.259 RESID 50 (A): CB 19.453 19.453 19.297 0.156 RESID 50 (A): H 8.219 8.219 8.373 -0.154 RESID 51 (S): N 113.652 113.652 114.298 -0.646 RESID 51 (S): HA 4.307 4.307 4.495 -0.188 RESID 51 (S): C 175.739 175.739 173.238 2.501 RESID 51 (S): CA 52.695 52.695 58.370 -5.676 RESID 51 (S): CB 62.104 62.104 64.228 -2.124 RESID 51 (S): H 8.148 8.148 8.189 -0.041 RESID 52 (G): N 109.442 109.442 112.739 -3.297 RESID 52 (G): C 174.511 174.511 173.197 1.314 RESID 52 (G): CA 45.398 45.398 45.800 -0.403 RESID 52 (G): H 8.267 8.267 8.119 0.148 RESID 53 (E): N 120.137 120.137 123.492 -3.355 RESID 53 (E): HA 4.553 4.553 4.827 -0.274 RESID 53 (E): CA 54.055 54.055 52.958 1.097 RESID 53 (E): CB 29.844 29.844 29.944 -0.100 RESID 53 (E): H 7.951 7.951 8.357 -0.406 RESID 54 (P): HA 4.365 4.365 4.426 -0.061 RESID 54 (P): C 177.830 177.830 177.070 0.760 RESID 54 (P): CA 63.710 63.710 63.674 0.036 RESID 54 (P): CB 32.712 32.712 31.953 0.760 RESID 55 (K): N 119.406 119.406 121.734 -2.328 RESID 55 (K): HA 4.265 4.265 3.967 0.298 RESID 55 (K): C 177.347 177.347 175.595 1.752 RESID 55 (K): CA 56.697 56.697 57.181 -0.484 RESID 55 (K): CB 33.246 33.246 32.096 1.150 RESID 55 (K): H 8.315 8.315 8.830 -0.515 RESID 56 (S): N 114.624 114.624 113.454 1.170 RESID 56 (S): HA 4.564 4.564 4.126 0.438 RESID 56 (S): C 175.285 175.285 173.959 1.326 RESID 56 (S): CA 60.090 60.090 59.692 0.398 RESID 56 (S): CB 63.305 63.305 63.175 0.130 RESID 56 (S): H 8.090 8.090 7.938 0.152 RESID 57 (S): N 116.016 116.016 116.046 -0.030 RESID 57 (S): HA 4.455 4.455 4.677 -0.222 RESID 57 (S): C 174.988 174.988 173.466 1.522 RESID 57 (S): CA 58.332 58.332 58.291 0.041 RESID 57 (S): CB 63.876 63.876 63.890 -0.014 RESID 57 (S): H 8.224 8.224 8.467 -0.243 RESID 58 (T): N 116.090 116.090 113.534 2.556 RESID 58 (T): HA 4.602 4.602 4.534 0.068 RESID 58 (T): CA 59.935 59.935 60.216 -0.281 RESID 58 (T): CB 69.773 69.773 69.090 0.683 RESID 58 (T): H 7.939 7.939 7.489 0.450 RESID 59 (P): HA 4.281 4.281 4.388 -0.107 RESID 59 (P): C 177.272 177.272 175.872 1.400 RESID 59 (P): CA 62.076 62.076 63.033 -0.957 RESID 59 (P): CB 32.778 32.778 30.139 2.639 RESID 60 (A): N 122.319 122.319 128.263 -5.944 RESID 60 (A): HA 4.219 4.219 4.291 -0.072 RESID 60 (A): C 178.277 178.277 175.694 2.583 RESID 60 (A): CA 52.500 52.500 51.749 0.751 RESID 60 (A): CB 19.459 19.459 20.410 -0.951 RESID 60 (A): H 8.156 8.156 7.790 0.366 RESID 61 (Q): N 117.680 117.680 122.832 -5.152 RESID 61 (Q): HA 4.278 4.278 4.127 0.151 RESID 61 (Q): C 176.148 176.148 174.884 1.264 RESID 61 (Q): CA 55.525 55.525 56.187 -0.662 RESID 61 (Q): CB 30.044 30.044 27.738 2.306 RESID 61 (Q): H 8.016 8.016 8.430 -0.414 RESID 62 (L): N 121.805 121.805 124.631 -2.826 RESID 62 (L): HA 4.129 4.129 4.188 -0.059 RESID 62 (L): C 176.202 176.202 176.205 -0.003 RESID 62 (L): CA 54.574 54.574 53.916 0.658 RESID 62 (L): CB 43.290 43.290 42.203 1.087 RESID 62 (L): H 7.968 7.968 8.225 -0.257 RESID 63 (A): N 124.947 124.947 122.012 2.935 RESID 63 (A): HA 4.496 4.496 4.393 0.103 RESID 63 (A): C 176.252 176.252 175.724 0.528 RESID 63 (A): CA 50.798 50.798 51.065 -0.267 RESID 63 (A): CB 20.646 20.646 19.981 0.665 RESID 63 (A): H 8.434 8.434 7.780 0.654 RESID 64 (F): N 117.099 117.099 121.374 -4.275 RESID 64 (F): HA 5.084 5.084 5.309 -0.225 RESID 64 (F): C 176.403 176.403 175.406 0.997 RESID 64 (F): CA 57.733 57.733 55.843 1.890 RESID 64 (F): CB 42.810 42.810 43.449 -0.639 RESID 64 (F): H 8.446 8.446 8.371 0.075 RESID 65 (M): N 120.470 120.470 116.764 3.706 RESID 65 (M): HA 4.902 4.902 4.851 0.051 RESID 65 (M): CA 53.984 53.984 55.242 -1.258 RESID 65 (M): CB 36.825 36.825 36.209 0.616 RESID 65 (M): H 9.050 9.050 9.023 0.027 RESID 66 (R): N 120.685 120.685 121.666 -0.981 RESID 66 (R): HA 4.143 4.143 4.294 -0.151 RESID 66 (R): C 176.916 176.916 175.710 1.206 RESID 66 (R): CA 57.962 57.962 57.069 0.893 RESID 66 (R): CB 31.072 31.072 28.726 2.346 RESID 66 (R): H 7.540 7.540 8.356 -0.816 RESID 67 (V): N 117.677 117.677 116.012 1.665 RESID 67 (V): HA 4.714 4.714 4.133 0.581 RESID 67 (V): C 175.777 175.777 176.197 -0.420 RESID 67 (V): CA 60.919 60.919 63.962 -3.043 RESID 67 (V): CB 33.414 33.414 32.313 1.101 RESID 67 (V): H 8.859 8.859 8.370 0.489 RESID 68 (Y): N 120.707 120.707 121.710 -1.003 RESID 68 (Y): HA 4.777 4.777 4.370 0.407 RESID 68 (Y): C 173.712 173.712 174.816 -1.104 RESID 68 (Y): CA 58.305 58.305 60.163 -1.858 RESID 68 (Y): CB 43.056 43.056 38.762 4.294 RESID 68 (Y): H 7.539 7.539 7.580 -0.041 RESID 69 (C): N 127.927 127.927 124.849 3.078 RESID 69 (C): HA 5.069 5.069 4.645 0.424 RESID 69 (C): C 174.094 174.094 173.619 0.475 RESID 69 (C): CA 57.190 57.190 58.793 -1.603 RESID 69 (C): CB 27.990 27.990 28.404 -0.414 RESID 69 (C): H 7.601 7.601 8.206 -0.605 RESID 70 (G): N 114.822 114.822 109.061 5.761 RESID 70 (G): CA 46.146 46.146 43.051 3.095 RESID 70 (G): H 8.336 8.336 6.813 1.523 RESID 71 (P): HA 4.548 4.548 4.820 -0.272 RESID 71 (P): CB 32.664 32.664 32.512 0.152 RESID 72 (S): N 112.451 112.451 114.872 -2.421 RESID 72 (S): HA 4.850 4.850 5.028 -0.178 RESID 72 (S): CA 56.874 56.874 56.573 0.301 RESID 72 (S): CB 63.248 63.248 63.545 -0.297 RESID 72 (S): H 7.327 7.327 8.237 -0.910 RESID 73 (P): HA 4.193 4.193 5.010 -0.817 RESID 73 (P): CA 63.555 63.555 62.928 0.627 RESID 73 (P): CB 32.236 32.236 32.394 -0.158 RESID 74 (S): N 111.450 111.450 109.853 1.597 RESID 74 (S): HA 3.907 3.907 3.943 -0.036 RESID 74 (S): CA 56.710 56.710 58.807 -2.097 RESID 74 (S): CB 64.647 64.647 61.484 3.163 RESID 74 (S): H 6.909 6.909 8.383 -1.474 RESID 75 (C): N 124.103 124.103 117.766 6.337 RESID 75 (C): HA 3.559 3.559 4.671 -1.112 RESID 75 (C): C 171.568 171.568 174.723 -3.155 RESID 75 (C): CA 62.200 62.200 57.379 4.821 RESID 75 (C): CB 26.251 26.251 29.137 -2.885 RESID 75 (C): H 6.017 6.017 8.136 -2.119 RESID 76 (L): N 121.191 121.191 119.537 1.654 RESID 76 (L): HA 4.823 4.823 5.025 -0.202 RESID 76 (L): C 176.786 176.786 176.296 0.490 RESID 76 (L): CA 53.365 53.365 54.404 -1.039 RESID 76 (L): CB 44.226 44.226 43.191 1.035 RESID 76 (L): H 8.015 8.015 8.160 -0.145 RESID 77 (V): N 126.347 126.347 116.609 9.738 RESID 77 (V): HA 4.252 4.252 4.369 -0.117 RESID 77 (V): C 175.529 175.529 174.246 1.283 RESID 77 (V): CA 61.651 61.651 60.613 1.038 RESID 77 (V): CB 32.676 32.676 36.388 -3.712 RESID 77 (V): H 9.084 9.084 7.780 1.304 RESID 78 (Q): N 124.566 124.566 127.090 -2.524 RESID 78 (Q): HA 4.515 4.515 4.297 0.218 RESID 78 (Q): C 178.805 178.805 177.019 1.786 RESID 78 (Q): CA 56.916 56.916 56.701 0.215 RESID 78 (Q): CB 30.398 30.398 29.108 1.290 RESID 78 (Q): H 8.908 8.908 8.730 0.178 RESID 79 (S): N 116.974 116.974 118.872 -1.898 RESID 79 (S): HA 4.087 4.087 4.241 -0.154 RESID 79 (S): C 177.179 177.179 176.440 0.739 RESID 79 (S): CA 62.454 62.454 61.512 0.942 RESID 79 (S): CB 62.787 62.787 62.898 -0.111 RESID 79 (S): H 8.458 8.458 8.914 -0.456 RESID 80 (S): N 114.734 114.734 116.085 -1.351 RESID 80 (S): HA 4.211 4.211 4.403 -0.192 RESID 80 (S): C 177.853 177.853 176.766 1.087 RESID 80 (S): CA 61.190 61.190 61.162 0.028 RESID 80 (S): CB 62.358 62.358 62.564 -0.206 RESID 80 (S): H 8.537 8.537 8.452 0.085 RESID 81 (S): N 117.137 117.137 117.986 -0.849 RESID 81 (S): HA 4.455 4.455 4.430 0.025 RESID 81 (S): C 175.702 175.702 175.371 0.331 RESID 81 (S): CA 61.433 61.433 60.554 0.878 RESID 81 (S): CB 63.130 63.130 63.420 -0.290 RESID 81 (S): H 7.514 7.514 8.006 -0.492 RESID 82 (L): N 117.548 117.548 119.442 -1.894 RESID 82 (L): HA 4.033 4.033 4.292 -0.259 RESID 82 (L): C 179.445 179.445 179.212 0.233 RESID 82 (L): CA 56.702 56.702 57.341 -0.639 RESID 82 (L): CB 41.788 41.788 42.407 -0.619 RESID 82 (L): H 7.629 7.629 7.406 0.223 RESID 83 (S): N 113.258 113.258 114.722 -1.464 RESID 83 (S): HA 4.214 4.214 4.316 -0.102 RESID 83 (S): C 175.256 175.256 175.641 -0.385 RESID 83 (S): CA 61.192 61.192 61.112 0.080 RESID 83 (S): CB 63.544 63.544 63.302 0.242 RESID 83 (S): H 7.805 7.805 8.386 -0.581 RESID 84 (N): N 116.565 116.565 117.967 -1.402 RESID 84 (N): HA 4.922 4.922 4.696 0.226 RESID 84 (N): C 175.063 175.063 174.107 0.956 RESID 84 (N): CA 52.672 52.672 52.933 -0.261 RESID 84 (N): CB 39.691 39.691 38.341 1.350 RESID 84 (N): H 7.612 7.612 8.070 -0.458 RESID 85 (A): N 119.819 119.819 120.746 -0.927 RESID 85 (A): HA 4.249 4.249 4.725 -0.476 RESID 85 (A): C 178.113 178.113 176.603 1.510 RESID 85 (A): CA 53.065 53.065 50.651 2.414 RESID 85 (A): CB 19.820 19.820 20.627 -0.807 RESID 85 (A): H 7.558 7.558 7.096 0.462 RESID 86 (H): N 118.388 118.388 120.659 -2.271 RESID 86 (H): HA 4.405 4.405 4.658 -0.253 RESID 86 (H): C 175.333 175.333 175.300 0.033 RESID 86 (H): CA 55.619 55.619 55.403 0.216 RESID 86 (H): CB 29.198 29.198 31.423 -2.225 RESID 86 (H): H 8.280 8.280 8.340 -0.060 RESID 87 (I): N 126.618 126.618 124.162 2.456 RESID 87 (I): HA 4.055 4.055 4.468 -0.413 RESID 87 (I): C 174.718 174.718 176.095 -1.377 RESID 87 (I): CA 59.427 59.427 59.849 -0.422 RESID 87 (I): CB 37.442 37.442 38.370 -0.928 RESID 87 (I): H 7.873 7.873 8.593 -0.720 RESID 88 (D): N 124.684 124.684 124.034 0.650 RESID 88 (D): HA 4.512 4.512 4.606 -0.094 RESID 88 (D): C 176.506 176.506 175.178 1.328 RESID 88 (D): CA 53.237 53.237 54.045 -0.808 RESID 88 (D): CB 43.761 43.761 42.503 1.258 RESID 88 (D): H 8.572 8.572 8.726 -0.154 RESID 89 (Y): N 122.959 122.959 124.505 -1.546 RESID 89 (Y): HA 4.379 4.379 4.677 -0.298 RESID 89 (Y): C 176.631 176.631 175.612 1.019 RESID 89 (Y): CA 58.629 58.629 58.775 -0.146 RESID 89 (Y): CB 38.462 38.462 39.909 -1.447 RESID 89 (Y): H 8.533 8.533 8.746 -0.213 RESID 90 (T): N 115.232 115.232 111.274 3.958 RESID 90 (T): HA 3.974 3.974 4.359 -0.385 RESID 90 (T): C 176.298 176.298 175.383 0.915 RESID 90 (T): CA 65.610 65.610 63.187 2.423 RESID 90 (T): CB 68.758 68.758 68.960 -0.202 RESID 90 (T): H 8.024 8.024 8.221 -0.197 RESID 91 (T): N 112.253 112.253 113.422 -1.169 RESID 91 (T): HA 4.290 4.290 4.461 -0.171 RESID 91 (T): C 174.644 174.644 174.174 0.470 RESID 91 (T): CA 61.288 61.288 62.473 -1.185 RESID 91 (T): CB 69.418 69.418 70.768 -1.350 RESID 91 (T): H 8.013 8.013 8.497 -0.484 RESID 92 (K): N 121.833 121.833 120.714 1.119 RESID 92 (K): HA 4.459 4.459 4.686 -0.227 RESID 92 (K): CA 54.432 54.432 53.636 0.796 RESID 92 (K): CB 29.423 29.423 35.793 -6.370 RESID 92 (K): H 7.883 7.883 8.223 -0.340 RESID 93 (P): HA 4.211 4.211 4.752 -0.541 RESID 93 (P): C 176.775 176.775 175.571 1.204 RESID 93 (P): CA 63.385 63.385 62.853 0.532 RESID 93 (P): CB 32.214 32.214 31.545 0.669 RESID 94 (A): N 122.487 122.487 125.419 -2.932 RESID 94 (A): HA 4.865 4.865 5.053 -0.188 RESID 94 (A): C 175.790 175.790 175.353 0.437 RESID 94 (A): CA 51.011 51.011 51.239 -0.228 RESID 94 (A): CB 22.840 22.840 22.362 0.478 RESID 94 (A): H 8.072 8.072 7.773 0.299 RESID 95 (I): N 120.526 120.526 120.417 0.109 RESID 95 (I): HA 4.291 4.291 4.451 -0.160 RESID 95 (I): C 175.063 175.063 175.764 -0.701 RESID 95 (I): CA 60.430 60.430 61.100 -0.670 RESID 95 (I): CB 40.656 40.656 39.448 1.208 RESID 95 (I): H 8.099 8.099 8.101 -0.002 RESID 96 (I): N 126.053 126.053 125.683 0.370 RESID 96 (I): HA 4.954 4.954 4.801 0.153 RESID 96 (I): C 175.609 175.609 175.242 0.367 RESID 96 (I): CA 60.290 60.290 59.697 0.593 RESID 96 (I): CB 39.899 39.899 38.166 1.733 RESID 96 (I): H 9.393 9.393 8.421 0.972 RESID 97 (F): N 120.455 120.455 124.136 -3.681 RESID 97 (F): HA 6.017 6.017 4.707 1.310 RESID 97 (F): C 177.044 177.044 174.317 2.727 RESID 97 (F): CA 55.769 55.769 56.968 -1.199 RESID 97 (F): CB 43.686 43.686 42.161 1.525 RESID 97 (F): H 8.626 8.626 9.067 -0.441 RESID 98 (R): N 117.253 117.253 125.439 -8.186 RESID 98 (R): HA 5.441 5.441 4.633 0.808 RESID 98 (R): C 176.125 176.125 175.295 0.830 RESID 98 (R): CA 54.963 54.963 54.587 0.377 RESID 98 (R): CB 35.621 35.621 28.906 6.715 RESID 98 (R): H 9.041 9.041 8.028 1.013 RESID 99 (I): N 120.894 120.894 123.880 -2.986 RESID 99 (I): HA 5.019 5.019 4.252 0.767 RESID 99 (I): C 174.486 174.486 174.230 0.256 RESID 99 (I): CA 60.934 60.934 61.245 -0.311 RESID 99 (I): CB 41.415 41.415 39.514 1.901 RESID 99 (I): H 8.499 8.499 7.851 0.648 RESID 100 (A): N 127.368 127.368 125.741 1.627 RESID 100 (A): HA 4.888 4.888 4.736 0.152 RESID 100 (A): C 175.044 175.044 174.802 0.242 RESID 100 (A): CA 51.356 51.356 50.777 0.579 RESID 100 (A): CB 24.590 24.590 22.828 1.762 RESID 100 (A): H 8.779 8.779 8.327 0.452 RESID 101 (A): N 123.472 123.472 122.848 0.624 RESID 101 (A): HA 5.118 5.118 2.905 2.213 RESID 101 (A): C 174.314 174.314 176.830 -2.516 RESID 101 (A): CA 50.568 50.568 51.125 -0.557 RESID 101 (A): CB 24.621 24.621 19.188 5.433 RESID 101 (A): H 9.955 9.955 8.436 1.519 RESID 102 (R): N 119.295 119.295 125.528 -6.233 RESID 102 (R): HA 4.591 4.591 3.882 0.709 RESID 102 (R): C 176.649 176.649 174.675 1.974 RESID 102 (R): CA 54.071 54.071 54.257 -0.186 RESID 102 (R): CB 33.170 33.170 28.783 4.387 RESID 102 (R): H 8.474 8.474 7.595 0.879 RESID 103 (N): N 124.198 124.198 122.182 2.016 RESID 103 (N): HA 5.454 5.454 5.359 0.095 RESID 103 (N): C 176.327 176.327 176.223 0.104 RESID 103 (N): CA 51.304 51.304 51.364 -0.060 RESID 103 (N): CB 39.659 39.659 41.414 -1.755 RESID 103 (N): H 7.816 7.816 7.888 -0.072 RESID 104 (E): N 115.270 115.270 119.840 -4.570 RESID 104 (E): HA 3.853 3.853 3.977 -0.124 RESID 104 (E): C 177.716 177.716 177.238 0.478 RESID 104 (E): CA 59.905 59.905 59.403 0.502 RESID 104 (E): CB 29.164 29.164 29.202 -0.038 RESID 104 (E): H 9.416 9.416 8.337 1.079 RESID 105 (K): N 116.576 116.576 116.776 -0.200 RESID 105 (K): HA 4.262 4.262 4.105 0.157 RESID 105 (K): C 177.667 177.667 177.185 0.482 RESID 105 (K): CA 57.055 57.055 55.808 1.247 RESID 105 (K): CB 33.051 33.051 32.638 0.413 RESID 105 (K): H 7.737 7.737 7.933 -0.196 RESID 106 (G): N 104.067 104.067 108.585 -4.518 RESID 106 (G): C 172.796 172.796 173.785 -0.989 RESID 106 (G): CA 45.916 45.916 44.608 1.308 RESID 106 (G): H 7.906 7.906 7.775 0.131 RESID 107 (Y): N 117.296 117.296 119.645 -2.349 RESID 107 (Y): HA 4.749 4.749 4.470 0.279 RESID 107 (Y): C 178.772 178.772 176.038 2.734 RESID 107 (Y): CA 59.800 59.800 58.997 0.803 RESID 107 (Y): CB 40.566 40.566 37.733 2.833 RESID 107 (Y): H 8.378 8.378 8.199 0.179 RESID 108 (G): N 107.379 107.379 111.100 -3.721 RESID 108 (G): CA 44.262 44.262 44.736 -0.474 RESID 108 (G): H 8.651 8.651 8.318 0.333 RESID 109 (P): CA 61.945 61.945 62.177 -0.232 RESID 110 (A): HA 4.871 4.871 4.283 0.588 RESID 110 (A): C 179.404 179.404 177.585 1.819 RESID 110 (A): CA 50.268 50.268 52.224 -1.956 RESID 110 (A): CB 20.115 20.115 19.868 0.247 RESID 111 (T): N 118.432 118.432 115.837 2.595 RESID 111 (T): HA 4.396 4.396 4.488 -0.092 RESID 111 (T): C 173.449 173.449 173.522 -0.073 RESID 111 (T): CA 61.721 61.721 61.964 -0.243 RESID 111 (T): CB 69.967 69.967 70.742 -0.775 RESID 111 (T): H 8.810 8.810 8.239 0.571 RESID 112 (Q): N 127.590 127.590 127.008 0.582 RESID 112 (Q): HA 5.337 5.337 4.585 0.752 RESID 112 (Q): C 175.442 175.442 174.711 0.731 RESID 112 (Q): CA 54.803 54.803 55.119 -0.316 RESID 112 (Q): CB 31.753 31.753 29.084 2.670 RESID 112 (Q): H 8.698 8.698 8.696 0.002 RESID 113 (V): N 123.646 123.646 126.768 -3.122 RESID 113 (V): HA 4.574 4.574 4.596 -0.022 RESID 113 (V): C 173.891 173.891 174.325 -0.434 RESID 113 (V): CA 60.284 60.284 60.674 -0.390 RESID 113 (V): CB 36.064 36.064 34.886 1.178 RESID 113 (V): H 9.101 9.101 8.485 0.616 RESID 114 (R): N 122.944 122.944 123.267 -0.323 RESID 114 (R): HA 4.933 4.933 5.374 -0.441 RESID 114 (R): C 175.683 175.683 175.516 0.167 RESID 114 (R): CA 54.749 54.749 54.512 0.237 RESID 114 (R): CB 32.053 32.053 31.892 0.161 RESID 114 (R): H 8.434 8.434 8.602 -0.168 RESID 115 (W): N 126.067 126.067 129.450 -3.383 RESID 115 (W): HA 5.257 5.257 4.822 0.435 RESID 115 (W): CA 54.521 54.521 55.588 -1.067 RESID 115 (W): CB 30.048 30.048 28.787 1.261 RESID 115 (W): H 9.944 9.944 9.400 0.544 RESID 116 (L): N 130.031 130.031 126.268 3.763 RESID 116 (L): HA 4.263 4.263 4.072 0.191 RESID 116 (L): CA 55.697 55.697 55.267 0.430 RESID 116 (L): CB 41.727 41.727 42.113 -0.386 RESID 116 (L): H 8.722 8.722 7.726 0.996 RESID 117 (Q): N 124.737 124.737 117.577 7.160 RESID 117 (Q): HA 4.048 4.048 3.850 0.198 RESID 117 (Q): CA 57.436 57.436 56.548 0.888 RESID 117 (Q): CB 31.668 31.668 28.313 3.355 RESID 117 (Q): H 7.453 7.453 8.758 -1.305 RESID 118 (E): N 118.531 118.531 118.441 0.090 RESID 118 (E): HA 3.395 3.395 2.991 0.404 RESID 118 (E): CA 54.682 54.682 55.745 -1.063 RESID 118 (E): CB 29.372 29.372 29.510 -0.138 RESID 118 (E): H 7.891 7.891 7.848 0.043 RESID 119 (T): N 121.831 121.831 109.724 12.107 RESID 119 (T): HA 4.267 4.267 4.519 -0.252 RESID 119 (T): CA 55.604 55.604 61.084 -5.480 RESID 119 (T): CB 69.285 69.285 71.059 -1.774 RESID 119 (T): H 7.892 7.892 7.675 0.217 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.109 ----- ----- RESID 8 (G): -5.978 ----- ----- -0.118 ----- 0.098 RESID 9 (A): -0.830 -0.208 ----- 0.892 -1.723 -0.158 RESID 10 (P): ----- -0.566 ----- 0.316 0.752 ----- RESID 11 (C): -5.470 0.258 -1.965 -0.940 1.798 -0.552 RESID 12 (A): -1.688 -0.072 -0.725 -0.865 -0.108 0.014 RESID 13 (I): -1.032 0.362 0.808 0.027 -0.785 0.084 RESID 14 (K): 2.295 -0.049 1.208 0.804 -1.133 1.027 RESID 15 (I): 1.792 -0.010 0.955 0.956 -0.786 0.014 RESID 16 (S): 0.814 -0.061 0.331 -0.183 -0.444 -0.051 RESID 17 (K): 2.871 0.166 0.107 0.795 0.856 0.335 RESID 18 (S): 6.661 0.155 ----- 0.813 1.658 0.401 RESID 19 (P): ----- -0.071 0.657 0.353 0.113 ----- RESID 20 (D): -7.798 -0.184 1.103 0.335 -0.082 -0.419 RESID 21 (G): 1.639 ----- -0.192 0.777 ----- 0.310 RESID 22 (A): -0.090 -0.096 -0.176 0.756 -0.227 0.680 RESID 23 (H): 1.154 0.477 -0.186 -2.871 -0.865 0.574 RESID 24 (L): 4.803 0.250 0.589 1.820 -0.941 0.265 RESID 25 (T): -0.895 0.504 1.493 -0.160 2.045 1.453 RESID 26 (W): -5.429 0.014 -0.758 0.258 -2.125 -0.994 RESID 27 (E): -2.898 -0.160 ----- -0.635 -2.201 -0.141 RESID 28 (P): ----- -0.450 ----- 3.565 1.369 ----- RESID 29 (P): ----- -0.202 ----- -0.975 0.369 ----- RESID 30 (S): -4.224 -0.758 ----- -1.127 2.484 -0.167 RESID 31 (V): -5.759 -0.364 ----- -0.748 -0.098 0.469 RESID 32 (T): 4.435 -0.450 ----- 0.056 -7.376 -0.133 RESID 33 (S): -1.333 -0.089 -0.912 0.594 -1.113 -0.242 RESID 34 (G): -2.948 ----- 0.200 -0.454 ----- -0.486 RESID 35 (K): -2.823 -0.174 0.993 0.347 1.999 0.217 RESID 36 (I): -1.924 0.085 0.872 -2.872 -3.595 0.308 RESID 37 (I): 2.835 -0.350 0.447 0.122 -0.568 -0.446 RESID 38 (E): -1.690 -0.707 -2.020 0.439 1.148 -0.489 RESID 39 (Y): 1.570 0.834 1.649 -0.435 1.159 -0.002 RESID 40 (S): -1.260 1.108 1.488 1.618 2.713 0.518 RESID 41 (V): -2.858 0.548 1.559 0.049 0.255 0.045 RESID 42 (Y): -3.066 0.761 0.145 0.629 5.977 1.579 RESID 43 (L): -2.998 1.060 0.644 -0.815 5.296 1.330 RESID 44 (A): -0.645 -0.992 1.538 0.522 -1.590 0.155 RESID 45 (I): 5.483 0.073 0.627 0.133 0.341 0.820 RESID 46 (Q): -1.325 0.038 1.437 -0.739 1.761 -0.348 RESID 47 (S): -0.421 -0.165 2.120 0.754 -0.218 0.296 RESID 48 (S): -0.781 -0.049 ----- -0.727 0.209 -0.331 RESID 49 (Q): -2.514 -0.175 1.978 0.750 -1.138 -0.174 RESID 50 (A): 1.136 -0.061 2.390 0.259 0.156 -0.154 RESID 51 (S): -0.646 -0.188 2.501 -5.676 -2.124 -0.041 RESID 52 (G): -3.297 ----- 1.314 -0.403 ----- 0.148 RESID 53 (E): -3.355 -0.274 ----- 1.097 -0.100 -0.406 RESID 54 (P): ----- -0.061 0.760 0.036 0.760 ----- RESID 55 (K): -2.328 0.298 1.752 -0.484 1.150 -0.515 RESID 56 (S): 1.170 0.438 1.326 0.398 0.130 0.152 RESID 57 (S): -0.030 -0.222 1.522 0.041 -0.014 -0.243 RESID 58 (T): 2.556 0.068 ----- -0.281 0.683 0.450 RESID 59 (P): ----- -0.107 1.400 -0.957 2.639 ----- RESID 60 (A): -5.944 -0.072 2.583 0.751 -0.951 0.366 RESID 61 (Q): -5.152 0.151 1.264 -0.662 2.306 -0.414 RESID 62 (L): -2.826 -0.059 -0.003 0.658 1.087 -0.257 RESID 63 (A): 2.935 0.103 0.528 -0.267 0.665 0.654 RESID 64 (F): -4.275 -0.225 0.997 1.890 -0.639 0.075 RESID 65 (M): 3.706 0.051 ----- -1.258 0.616 0.027 RESID 66 (R): -0.981 -0.151 1.206 0.893 2.346 -0.816 RESID 67 (V): 1.665 0.581 -0.420 -3.043 1.101 0.489 RESID 68 (Y): -1.003 0.407 -1.104 -1.858 4.294 -0.041 RESID 69 (C): 3.078 0.424 0.475 -1.603 -0.414 -0.605 RESID 70 (G): 5.761 ----- ----- 3.095 ----- 1.523 RESID 71 (P): ----- -0.272 ----- ----- 0.152 ----- RESID 72 (S): -2.421 -0.178 ----- 0.301 -0.297 -0.910 RESID 73 (P): ----- -0.817 ----- 0.627 -0.158 ----- RESID 74 (S): 1.597 -0.036 ----- -2.097 3.163 -1.474 RESID 75 (C): 6.337 -1.112 -3.155 4.821 -2.885 -2.119 RESID 76 (L): 1.654 -0.202 0.490 -1.039 1.035 -0.145 RESID 77 (V): 9.738 -0.117 1.283 1.038 -3.712 1.304 RESID 78 (Q): -2.524 0.218 1.786 0.215 1.290 0.178 RESID 79 (S): -1.898 -0.154 0.739 0.942 -0.111 -0.456 RESID 80 (S): -1.351 -0.192 1.087 0.028 -0.206 0.085 RESID 81 (S): -0.849 0.025 0.331 0.878 -0.290 -0.492 RESID 82 (L): -1.894 -0.259 0.233 -0.639 -0.619 0.223 RESID 83 (S): -1.464 -0.102 -0.385 0.080 0.242 -0.581 RESID 84 (N): -1.402 0.226 0.956 -0.261 1.350 -0.458 RESID 85 (A): -0.927 -0.476 1.510 2.414 -0.807 0.462 RESID 86 (H): -2.271 -0.253 0.033 0.216 -2.225 -0.060 RESID 87 (I): 2.456 -0.413 -1.377 -0.422 -0.928 -0.720 RESID 88 (D): 0.650 -0.094 1.328 -0.808 1.258 -0.154 RESID 89 (Y): -1.546 -0.298 1.019 -0.146 -1.447 -0.213 RESID 90 (T): 3.958 -0.385 0.915 2.423 -0.202 -0.197 RESID 91 (T): -1.169 -0.171 0.470 -1.185 -1.350 -0.484 RESID 92 (K): 1.119 -0.227 ----- 0.796 -6.370 -0.340 RESID 93 (P): ----- -0.541 1.204 0.532 0.669 ----- RESID 94 (A): -2.932 -0.188 0.437 -0.228 0.478 0.299 RESID 95 (I): 0.109 -0.160 -0.701 -0.670 1.208 -0.002 RESID 96 (I): 0.370 0.153 0.367 0.593 1.733 0.972 RESID 97 (F): -3.681 1.310 2.727 -1.199 1.525 -0.441 RESID 98 (R): -8.186 0.808 0.830 0.377 6.715 1.013 RESID 99 (I): -2.986 0.767 0.256 -0.311 1.901 0.648 RESID 100 (A): 1.627 0.152 0.242 0.579 1.762 0.452 RESID 101 (A): 0.624 2.213 -2.516 -0.557 5.433 1.519 RESID 102 (R): -6.233 0.709 1.974 -0.186 4.387 0.879 RESID 103 (N): 2.016 0.095 0.104 -0.060 -1.755 -0.072 RESID 104 (E): -4.570 -0.124 0.478 0.502 -0.038 1.079 RESID 105 (K): -0.200 0.157 0.482 1.247 0.413 -0.196 RESID 106 (G): -4.518 ----- -0.989 1.308 ----- 0.131 RESID 107 (Y): -2.349 0.279 2.734 0.803 2.833 0.179 RESID 108 (G): -3.721 ----- ----- -0.474 ----- 0.333 RESID 109 (P): ----- ----- ----- -0.232 ----- ----- RESID 110 (A): ----- 0.588 1.819 -1.956 0.247 ----- RESID 111 (T): 2.595 -0.092 -0.073 -0.243 -0.775 0.571 RESID 112 (Q): 0.582 0.752 0.731 -0.316 2.670 0.002 RESID 113 (V): -3.122 -0.022 -0.434 -0.390 1.178 0.616 RESID 114 (R): -0.323 -0.441 0.167 0.237 0.161 -0.168 RESID 115 (W): -3.383 0.435 ----- -1.067 1.261 0.544 RESID 116 (L): 3.763 0.191 ----- 0.430 -0.386 0.996 RESID 117 (Q): 7.160 0.198 ----- 0.888 3.355 -1.305 RESID 118 (E): 0.090 0.404 ----- -1.063 -0.138 0.043 RESID 119 (T): 12.107 -0.252 ----- -5.480 -1.774 0.217 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 102 Average Difference: 0.482 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 105 Average Difference: -0.034 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 85 Average Difference: -0.607 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 5.725 ppm Count: 113 Average Difference: 0.540 +/- 5.725 ppm DATA CS_STAT_INFO CB RMS: 2.128 ppm Count: 105 Average Difference: -0.355 +/- 2.108 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 102 Average Difference: -0.073 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.362 -2.490 RESID 6 (F): HA 4.790 4.790 4.912 -0.122 RESID 6 (F): CA 56.026 56.026 54.597 1.429 RESID 6 (F): CB 38.260 38.260 41.022 -2.762 RESID 6 (F): H 7.818 7.818 8.543 -0.725 RESID 7 (P): CA 4.186 4.186 62.825 -58.639 RESID 8 (G): N 101.657 101.657 110.330 -8.673 RESID 8 (G): CA 44.176 44.176 44.731 -0.555 RESID 8 (G): H 7.927 7.927 8.382 -0.455 RESID 9 (A): N 120.767 120.767 120.238 0.529 RESID 9 (A): HA 4.865 4.865 4.910 -0.045 RESID 9 (A): CA 50.198 50.198 50.983 -0.785 RESID 9 (A): CB 18.937 18.937 20.388 -1.451 RESID 9 (A): H 8.235 8.235 8.442 -0.207 RESID 10 (P): HA 4.357 4.357 4.842 -0.485 RESID 10 (P): CA 63.312 63.312 62.873 0.438 RESID 10 (P): CB 32.811 32.811 31.865 0.946 RESID 11 (C): N 114.905 114.905 121.316 -6.411 RESID 11 (C): HA 4.938 4.938 4.680 0.258 RESID 11 (C): C 172.706 172.706 174.695 -1.989 RESID 11 (C): CA 56.838 56.838 57.692 -0.854 RESID 11 (C): CB 32.139 32.139 31.474 0.665 RESID 11 (C): H 8.084 8.084 8.675 -0.591 RESID 12 (A): N 120.844 120.844 122.324 -1.480 RESID 12 (A): HA 3.927 3.927 3.911 0.016 RESID 12 (A): C 176.005 176.005 176.599 -0.594 RESID 12 (A): CA 52.764 52.764 53.219 -0.455 RESID 12 (A): CB 17.596 17.596 17.770 -0.174 RESID 12 (A): H 8.535 8.535 8.754 -0.219 RESID 13 (I): N 116.800 116.800 117.663 -0.863 RESID 13 (I): HA 4.453 4.453 4.071 0.382 RESID 13 (I): C 177.506 177.506 176.624 0.882 RESID 13 (I): CA 62.335 62.335 62.456 -0.121 RESID 13 (I): CB 37.868 37.868 38.301 -0.433 RESID 13 (I): H 7.802 7.802 7.755 0.047 RESID 14 (K): N 129.030 129.030 125.852 3.178 RESID 14 (K): HA 4.597 4.597 4.666 -0.069 RESID 14 (K): C 175.508 175.508 174.435 1.073 RESID 14 (K): CA 55.552 55.552 55.111 0.441 RESID 14 (K): CB 35.288 35.288 36.116 -0.828 RESID 14 (K): H 9.249 9.249 8.289 0.960 RESID 15 (I): N 121.333 121.333 120.305 1.028 RESID 15 (I): HA 4.584 4.584 4.765 -0.181 RESID 15 (I): C 175.983 175.983 175.759 0.224 RESID 15 (I): CA 60.808 60.808 60.020 0.788 RESID 15 (I): CB 40.620 40.620 41.613 -0.993 RESID 15 (I): H 8.231 8.231 8.352 -0.121 RESID 16 (S): N 120.251 120.251 120.051 0.200 RESID 16 (S): HA 4.933 4.933 4.984 -0.051 RESID 16 (S): C 173.725 173.725 172.739 0.986 RESID 16 (S): CA 56.656 56.656 57.633 -0.977 RESID 16 (S): CB 65.750 65.750 66.760 -1.010 RESID 16 (S): H 8.694 8.694 8.572 0.122 RESID 17 (K): N 124.155 124.155 121.674 2.481 RESID 17 (K): HA 4.660 4.660 4.617 0.043 RESID 17 (K): C 175.815 175.815 176.552 -0.737 RESID 17 (K): CA 57.275 57.275 57.483 -0.208 RESID 17 (K): CB 34.566 34.566 33.304 1.262 RESID 17 (K): H 8.985 8.985 8.613 0.372 RESID 18 (S): N 121.663 121.663 115.080 6.583 RESID 18 (S): HA 5.076 5.076 4.900 0.176 RESID 18 (S): CA 56.676 56.676 56.405 0.271 RESID 18 (S): CB 64.993 64.993 64.876 0.117 RESID 18 (S): H 8.555 8.555 8.157 0.398 RESID 19 (P): HA 4.334 4.334 4.474 -0.140 RESID 19 (P): C 177.406 177.406 176.869 0.537 RESID 19 (P): CA 65.489 65.489 64.205 1.284 RESID 19 (P): CB 32.065 32.065 32.101 -0.036 RESID 20 (D): N 110.573 110.573 119.565 -8.992 RESID 20 (D): HA 4.679 4.679 4.607 0.072 RESID 20 (D): C 176.667 176.667 177.107 -0.440 RESID 20 (D): CA 53.558 53.558 55.459 -1.901 RESID 20 (D): CB 41.423 41.423 41.653 -0.230 RESID 20 (D): H 8.019 8.019 8.498 -0.479 RESID 21 (G): N 107.592 107.592 104.824 2.768 RESID 21 (G): C 172.365 172.365 171.963 0.402 RESID 21 (G): CA 45.730 45.730 44.569 1.161 RESID 21 (G): H 7.623 7.623 7.668 -0.045 RESID 22 (A): N 123.764 123.764 121.453 2.311 RESID 22 (A): HA 4.787 4.787 5.058 -0.271 RESID 22 (A): C 175.801 175.801 175.767 0.034 RESID 22 (A): CA 50.779 50.779 50.167 0.612 RESID 22 (A): CB 21.134 21.134 21.144 -0.010 RESID 22 (A): H 8.704 8.704 8.307 0.397 RESID 23 (H): N 120.666 120.666 123.250 -2.584 RESID 23 (H): HA 4.981 4.981 4.437 0.544 RESID 23 (H): C 174.199 174.199 173.839 0.360 RESID 23 (H): CA 54.267 54.267 58.565 -4.298 RESID 23 (H): CB 29.989 29.989 31.036 -1.047 RESID 23 (H): H 9.088 9.088 8.901 0.187 RESID 24 (L): N 127.467 127.467 124.736 2.731 RESID 24 (L): HA 5.180 5.180 4.691 0.489 RESID 24 (L): C 176.430 176.430 174.902 1.528 RESID 24 (L): CA 55.528 55.528 53.976 1.552 RESID 24 (L): CB 44.957 44.957 46.006 -1.049 RESID 24 (L): H 8.702 8.702 7.894 0.808 RESID 25 (T): N 111.459 111.459 109.592 1.867 RESID 25 (T): HA 4.186 4.186 4.244 -0.058 RESID 25 (T): C 172.720 172.720 172.414 0.306 RESID 25 (T): CA 60.798 60.798 59.999 0.799 RESID 25 (T): CB 72.021 72.021 71.096 0.926 RESID 25 (T): H 8.643 8.643 7.804 0.839 RESID 26 (W): N 117.073 117.073 120.772 -3.699 RESID 26 (W): HA 5.033 5.033 5.053 -0.020 RESID 26 (W): C 173.425 173.425 174.769 -1.344 RESID 26 (W): CA 56.687 56.687 56.303 0.383 RESID 26 (W): CB 30.157 30.157 32.725 -2.568 RESID 26 (W): H 7.301 7.301 8.144 -0.843 RESID 27 (E): N 115.563 115.563 118.845 -3.282 RESID 27 (E): HA 4.822 4.822 4.834 -0.012 RESID 27 (E): CA 52.889 52.889 54.117 -1.228 RESID 27 (E): CB 30.830 30.830 33.016 -2.186 RESID 27 (E): H 8.753 8.753 8.821 -0.068 RESID 28 (P): HA 4.339 4.339 4.856 -0.517 RESID 28 (P): CA 65.547 65.547 61.664 3.883 RESID 28 (P): CB 32.141 32.141 30.692 1.449 RESID 29 (P): HA 4.285 4.285 4.637 -0.352 RESID 29 (P): CA 61.980 61.980 62.471 -0.491 RESID 29 (P): CB 32.884 32.884 33.719 -0.835 RESID 30 (S): N 110.838 110.838 115.758 -4.920 RESID 30 (S): HA 3.910 3.910 4.692 -0.782 RESID 30 (S): CA 56.967 56.967 58.218 -1.251 RESID 30 (S): CB 64.771 64.771 63.197 1.574 RESID 30 (S): H 8.317 8.317 8.763 -0.446 RESID 31 (V): N 114.209 114.209 120.231 -6.022 RESID 31 (V): HA 4.208 4.208 4.459 -0.251 RESID 31 (V): CA 61.780 61.780 62.886 -1.106 RESID 31 (V): CB 32.771 32.771 33.120 -0.349 RESID 31 (V): H 8.320 8.320 7.913 0.407 RESID 32 (T): N 119.600 119.600 113.675 5.925 RESID 32 (T): HA 4.179 4.179 4.557 -0.378 RESID 32 (T): CA 60.465 60.465 61.427 -0.962 RESID 32 (T): CB 63.211 63.211 70.156 -6.945 RESID 32 (T): H 7.828 7.828 7.529 0.298 RESID 33 (S): N 115.967 115.967 118.757 -2.790 RESID 33 (S): HA 4.179 4.179 4.413 -0.234 RESID 33 (S): C 174.332 174.332 175.412 -1.080 RESID 33 (S): CA 60.428 60.428 59.691 0.737 RESID 33 (S): CB 62.209 62.209 63.396 -1.187 RESID 33 (S): H 8.292 8.292 8.495 -0.203 RESID 34 (G): N 106.879 106.879 110.501 -3.622 RESID 34 (G): C 173.709 173.709 173.330 0.379 RESID 34 (G): CA 44.371 44.371 44.880 -0.509 RESID 34 (G): H 7.848 7.848 8.492 -0.644 RESID 35 (K): N 122.205 122.205 120.880 1.325 RESID 35 (K): HA 4.310 4.310 4.528 -0.218 RESID 35 (K): C 176.262 176.262 175.365 0.897 RESID 35 (K): CA 55.671 55.671 54.782 0.889 RESID 35 (K): CB 34.247 34.247 33.309 0.938 RESID 35 (K): H 8.628 8.628 8.407 0.221 RESID 36 (I): N 120.178 120.178 123.229 -3.051 RESID 36 (I): HA 4.121 4.121 4.091 0.030 RESID 36 (I): C 177.751 177.751 177.047 0.704 RESID 36 (I): CA 58.921 58.921 62.155 -3.234 RESID 36 (I): CB 35.312 35.312 38.816 -3.504 RESID 36 (I): H 8.344 8.344 8.497 -0.153 RESID 37 (I): N 122.285 122.285 120.329 1.956 RESID 37 (I): HA 4.217 4.217 4.509 -0.292 RESID 37 (I): C 176.085 176.085 176.070 0.015 RESID 37 (I): CA 60.942 60.942 61.408 -0.466 RESID 37 (I): CB 39.799 39.799 40.285 -0.486 RESID 37 (I): H 8.460 8.460 9.054 -0.594 RESID 38 (E): N 116.489 116.489 119.121 -2.632 RESID 38 (E): HA 4.169 4.169 4.641 -0.472 RESID 38 (E): C 171.864 171.864 174.292 -2.428 RESID 38 (E): CA 55.976 55.976 56.419 -0.442 RESID 38 (E): CB 34.480 34.480 33.476 1.004 RESID 38 (E): H 7.143 7.143 7.625 -0.482 RESID 39 (Y): N 118.418 118.418 117.142 1.276 RESID 39 (Y): HA 5.695 5.695 5.379 0.316 RESID 39 (Y): C 176.190 176.190 175.007 1.183 RESID 39 (Y): CA 56.911 56.911 57.356 -0.445 RESID 39 (Y): CB 43.736 43.736 43.469 0.267 RESID 39 (Y): H 8.860 8.860 8.575 0.285 RESID 40 (S): N 111.613 111.613 113.274 -1.661 RESID 40 (S): HA 5.497 5.497 4.834 0.663 RESID 40 (S): C 172.888 172.888 171.672 1.216 RESID 40 (S): CA 58.729 58.729 57.020 1.709 RESID 40 (S): CB 69.596 69.596 67.220 2.376 RESID 40 (S): H 8.705 8.705 8.320 0.385 RESID 41 (V): N 119.202 119.202 119.739 -0.537 RESID 41 (V): HA 4.836 4.836 4.294 0.542 RESID 41 (V): C 175.106 175.106 174.132 0.974 RESID 41 (V): CA 60.666 60.666 60.487 0.179 RESID 41 (V): CB 34.691 34.691 34.364 0.327 RESID 41 (V): H 8.428 8.428 8.141 0.287 RESID 42 (Y): N 124.792 124.792 124.162 0.630 RESID 42 (Y): HA 5.496 5.496 4.652 0.844 RESID 42 (Y): C 174.659 174.659 173.876 0.783 RESID 42 (Y): CA 55.760 55.760 55.946 -0.186 RESID 42 (Y): CB 42.396 42.396 39.108 3.288 RESID 42 (Y): H 9.773 9.773 8.830 0.943 RESID 43 (L): N 123.210 123.210 125.829 -2.619 RESID 43 (L): HA 5.253 5.253 4.820 0.433 RESID 43 (L): C 176.296 176.296 175.931 0.365 RESID 43 (L): CA 53.346 53.346 53.466 -0.120 RESID 43 (L): CB 48.549 48.549 44.844 3.705 RESID 43 (L): H 9.368 9.368 8.883 0.485 RESID 44 (A): N 127.556 127.556 131.640 -4.084 RESID 44 (A): HA 4.324 4.324 4.765 -0.441 RESID 44 (A): C 178.318 178.318 177.205 1.113 RESID 44 (A): CA 51.744 51.744 51.176 0.568 RESID 44 (A): CB 18.649 18.649 17.734 0.915 RESID 44 (A): H 8.366 8.366 8.329 0.037 RESID 45 (I): N 119.672 119.672 117.499 2.173 RESID 45 (I): HA 4.743 4.743 4.280 0.463 RESID 45 (I): C 175.937 175.937 176.034 -0.097 RESID 45 (I): CA 60.120 60.120 60.936 -0.816 RESID 45 (I): CB 41.789 41.789 38.827 2.962 RESID 45 (I): H 8.599 8.599 7.633 0.966 RESID 46 (Q): N 120.248 120.248 121.504 -1.256 RESID 46 (Q): HA 4.407 4.407 3.858 0.549 RESID 46 (Q): C 176.355 176.355 175.136 1.219 RESID 46 (Q): CA 55.814 55.814 56.324 -0.510 RESID 46 (Q): CB 29.840 29.840 28.025 1.815 RESID 46 (Q): H 8.207 8.207 8.499 -0.292 RESID 47 (S): N 117.541 117.541 119.162 -1.621 RESID 47 (S): HA 4.445 4.445 4.589 -0.144 RESID 47 (S): C 175.100 175.100 172.349 2.751 RESID 47 (S): CA 57.957 57.957 58.483 -0.526 RESID 47 (S): CB 64.188 64.188 64.466 -0.277 RESID 47 (S): H 8.316 8.316 8.361 -0.045 RESID 48 (S): N 116.421 116.421 116.441 -0.020 RESID 48 (S): HA 4.446 4.446 4.626 -0.180 RESID 48 (S): CA 58.395 58.395 58.609 -0.214 RESID 48 (S): CB 63.932 63.932 63.722 0.210 RESID 48 (S): H 8.096 8.096 8.345 -0.249 RESID 49 (Q): N 120.755 120.755 125.327 -4.572 RESID 49 (Q): HA 4.311 4.311 4.412 -0.101 RESID 49 (Q): C 176.420 176.420 174.730 1.690 RESID 49 (Q): CA 55.842 55.842 55.706 0.136 RESID 49 (Q): CB 29.751 29.751 30.056 -0.305 RESID 49 (Q): H 8.308 8.308 8.037 0.271 RESID 50 (A): N 124.199 124.199 124.325 -0.126 RESID 50 (A): HA 4.312 4.312 4.133 0.179 RESID 50 (A): C 178.375 178.375 176.127 2.248 RESID 50 (A): CA 52.620 52.620 52.429 0.190 RESID 50 (A): CB 19.453 19.453 18.834 0.619 RESID 50 (A): H 8.219 8.219 8.293 -0.074 RESID 51 (S): N 113.652 113.652 115.360 -1.708 RESID 51 (S): HA 4.307 4.307 4.535 -0.228 RESID 51 (S): C 175.739 175.739 172.341 3.398 RESID 51 (S): CA 52.695 52.695 57.916 -5.221 RESID 51 (S): CB 62.104 62.104 64.096 -1.992 RESID 51 (S): H 8.148 8.148 8.593 -0.445 RESID 52 (G): N 109.442 109.442 113.348 -3.906 RESID 52 (G): C 174.511 174.511 172.566 1.945 RESID 52 (G): CA 45.398 45.398 45.753 -0.355 RESID 52 (G): H 8.267 8.267 8.359 -0.092 RESID 53 (E): N 120.137 120.137 123.774 -3.637 RESID 53 (E): HA 4.553 4.553 4.796 -0.243 RESID 53 (E): CA 54.055 54.055 53.285 0.770 RESID 53 (E): CB 29.844 29.844 30.898 -1.054 RESID 53 (E): H 7.951 7.951 8.240 -0.289 RESID 54 (P): HA 4.365 4.365 4.536 -0.171 RESID 54 (P): C 177.830 177.830 177.965 -0.135 RESID 54 (P): CA 63.710 63.710 62.316 1.394 RESID 54 (P): CB 32.712 32.712 32.494 0.218 RESID 55 (K): N 119.406 119.406 120.057 -0.651 RESID 55 (K): HA 4.265 4.265 4.076 0.189 RESID 55 (K): C 177.347 177.347 178.735 -1.388 RESID 55 (K): CA 56.697 56.697 58.508 -1.811 RESID 55 (K): CB 33.246 33.246 31.847 1.399 RESID 55 (K): H 8.315 8.315 8.835 -0.520 RESID 56 (S): N 114.624 114.624 114.406 0.218 RESID 56 (S): HA 4.564 4.564 4.326 0.238 RESID 56 (S): C 175.285 175.285 174.583 0.702 RESID 56 (S): CA 60.090 60.090 59.600 0.490 RESID 56 (S): CB 63.305 63.305 62.335 0.970 RESID 56 (S): H 8.090 8.090 8.328 -0.238 RESID 57 (S): N 116.016 116.016 114.609 1.407 RESID 57 (S): HA 4.455 4.455 4.184 0.271 RESID 57 (S): C 174.988 174.988 173.594 1.394 RESID 57 (S): CA 58.332 58.332 59.639 -1.307 RESID 57 (S): CB 63.876 63.876 62.374 1.502 RESID 57 (S): H 8.224 8.224 7.755 0.469 RESID 58 (T): N 116.090 116.090 116.006 0.084 RESID 58 (T): HA 4.602 4.602 4.744 -0.142 RESID 58 (T): CA 59.935 59.935 59.059 0.876 RESID 58 (T): CB 69.773 69.773 70.555 -0.782 RESID 58 (T): H 7.939 7.939 7.882 0.057 RESID 59 (P): HA 4.281 4.281 4.566 -0.285 RESID 59 (P): C 177.272 177.272 175.627 1.645 RESID 59 (P): CA 62.076 62.076 62.811 -0.735 RESID 59 (P): CB 32.778 32.778 30.918 1.860 RESID 60 (A): N 122.319 122.319 128.127 -5.808 RESID 60 (A): HA 4.219 4.219 4.346 -0.127 RESID 60 (A): C 178.277 178.277 175.793 2.484 RESID 60 (A): CA 52.500 52.500 52.178 0.322 RESID 60 (A): CB 19.459 19.459 20.222 -0.763 RESID 60 (A): H 8.156 8.156 8.034 0.122 RESID 61 (Q): N 117.680 117.680 120.950 -3.270 RESID 61 (Q): HA 4.278 4.278 4.450 -0.172 RESID 61 (Q): C 176.148 176.148 175.485 0.663 RESID 61 (Q): CA 55.525 55.525 55.384 0.141 RESID 61 (Q): CB 30.044 30.044 29.794 0.250 RESID 61 (Q): H 8.016 8.016 8.292 -0.276 RESID 62 (L): N 121.805 121.805 122.927 -1.122 RESID 62 (L): HA 4.129 4.129 4.609 -0.480 RESID 62 (L): C 176.202 176.202 175.238 0.964 RESID 62 (L): CA 54.574 54.574 53.620 0.954 RESID 62 (L): CB 43.290 43.290 43.198 0.092 RESID 62 (L): H 7.968 7.968 8.543 -0.575 RESID 63 (A): N 124.947 124.947 121.153 3.794 RESID 63 (A): HA 4.496 4.496 4.585 -0.089 RESID 63 (A): C 176.252 176.252 175.585 0.667 RESID 63 (A): CA 50.798 50.798 51.933 -1.135 RESID 63 (A): CB 20.646 20.646 20.373 0.273 RESID 63 (A): H 8.434 8.434 7.467 0.967 RESID 64 (F): N 117.099 117.099 119.718 -2.619 RESID 64 (F): HA 5.084 5.084 5.246 -0.162 RESID 64 (F): C 176.403 176.403 175.308 1.095 RESID 64 (F): CA 57.733 57.733 56.490 1.243 RESID 64 (F): CB 42.810 42.810 42.668 0.142 RESID 64 (F): H 8.446 8.446 8.470 -0.024 RESID 65 (M): N 120.470 120.470 119.547 0.923 RESID 65 (M): HA 4.902 4.902 4.584 0.318 RESID 65 (M): CA 53.984 53.984 55.383 -1.399 RESID 65 (M): CB 36.825 36.825 33.708 3.117 RESID 65 (M): H 9.050 9.050 8.748 0.302 RESID 66 (R): N 120.685 120.685 120.249 0.436 RESID 66 (R): HA 4.143 4.143 4.292 -0.149 RESID 66 (R): C 176.916 176.916 176.361 0.555 RESID 66 (R): CA 57.962 57.962 56.798 1.164 RESID 66 (R): CB 31.072 31.072 28.505 2.567 RESID 66 (R): H 7.540 7.540 8.344 -0.804 RESID 67 (V): N 117.677 117.677 113.440 4.237 RESID 67 (V): HA 4.714 4.714 3.991 0.723 RESID 67 (V): C 175.777 175.777 175.452 0.325 RESID 67 (V): CA 60.919 60.919 63.726 -2.807 RESID 67 (V): CB 33.414 33.414 32.176 1.238 RESID 67 (V): H 8.859 8.859 8.074 0.785 RESID 68 (Y): N 120.707 120.707 121.708 -1.001 RESID 68 (Y): HA 4.777 4.777 4.723 0.054 RESID 68 (Y): C 173.712 173.712 174.037 -0.325 RESID 68 (Y): CA 58.305 58.305 57.670 0.634 RESID 68 (Y): CB 43.056 43.056 39.647 3.409 RESID 68 (Y): H 7.539 7.539 7.361 0.178 RESID 69 (C): N 127.927 127.927 126.942 0.985 RESID 69 (C): HA 5.069 5.069 4.599 0.470 RESID 69 (C): C 174.094 174.094 173.089 1.005 RESID 69 (C): CA 57.190 57.190 58.119 -0.929 RESID 69 (C): CB 27.990 27.990 30.436 -2.446 RESID 69 (C): H 7.601 7.601 8.269 -0.668 RESID 70 (G): N 114.822 114.822 111.882 2.940 RESID 70 (G): CA 46.146 46.146 45.014 1.132 RESID 70 (G): H 8.336 8.336 8.239 0.097 RESID 71 (P): HA 4.548 4.548 4.613 -0.065 RESID 71 (P): CB 32.664 32.664 32.203 0.461 RESID 72 (S): N 112.451 112.451 116.665 -4.214 RESID 72 (S): HA 4.850 4.850 4.756 0.094 RESID 72 (S): CA 56.874 56.874 56.782 0.092 RESID 72 (S): CB 63.248 63.248 63.938 -0.689 RESID 72 (S): H 7.327 7.327 8.098 -0.771 RESID 73 (P): HA 4.193 4.193 4.693 -0.500 RESID 73 (P): CA 63.555 63.555 63.312 0.243 RESID 73 (P): CB 32.236 32.236 29.792 2.444 RESID 74 (S): N 111.450 111.450 113.540 -2.090 RESID 74 (S): HA 3.907 3.907 4.723 -0.816 RESID 74 (S): CA 56.710 56.710 58.188 -1.478 RESID 74 (S): CB 64.647 64.647 64.217 0.430 RESID 74 (S): H 6.909 6.909 8.481 -1.572 RESID 75 (C): N 124.103 124.103 120.805 3.298 RESID 75 (C): HA 3.559 3.559 4.564 -1.005 RESID 75 (C): C 171.568 171.568 175.041 -3.473 RESID 75 (C): CA 62.200 62.200 59.355 2.845 RESID 75 (C): CB 26.251 26.251 29.226 -2.975 RESID 75 (C): H 6.017 6.017 7.858 -1.841 RESID 76 (L): N 121.191 121.191 122.185 -0.994 RESID 76 (L): HA 4.823 4.823 4.443 0.380 RESID 76 (L): C 176.786 176.786 176.000 0.786 RESID 76 (L): CA 53.365 53.365 55.431 -2.066 RESID 76 (L): CB 44.226 44.226 42.923 1.303 RESID 76 (L): H 8.015 8.015 8.074 -0.059 RESID 77 (V): N 126.347 126.347 122.186 4.161 RESID 77 (V): HA 4.252 4.252 4.428 -0.176 RESID 77 (V): C 175.529 175.529 175.052 0.477 RESID 77 (V): CA 61.651 61.651 61.187 0.464 RESID 77 (V): CB 32.676 32.676 34.258 -1.581 RESID 77 (V): H 9.084 9.084 8.616 0.468 RESID 78 (Q): N 124.566 124.566 125.518 -0.952 RESID 78 (Q): HA 4.515 4.515 4.293 0.222 RESID 78 (Q): C 178.805 178.805 177.686 1.119 RESID 78 (Q): CA 56.916 56.916 56.634 0.282 RESID 78 (Q): CB 30.398 30.398 29.328 1.070 RESID 78 (Q): H 8.908 8.908 8.792 0.116 RESID 79 (S): N 116.974 116.974 118.003 -1.029 RESID 79 (S): HA 4.087 4.087 4.096 -0.009 RESID 79 (S): C 177.179 177.179 175.834 1.345 RESID 79 (S): CA 62.454 62.454 61.667 0.787 RESID 79 (S): CB 62.787 62.787 62.865 -0.078 RESID 79 (S): H 8.458 8.458 9.113 -0.655 RESID 80 (S): N 114.734 114.734 115.071 -0.337 RESID 80 (S): HA 4.211 4.211 4.334 -0.123 RESID 80 (S): C 177.853 177.853 175.285 2.568 RESID 80 (S): CA 61.190 61.190 60.412 0.778 RESID 80 (S): CB 62.358 62.358 62.913 -0.554 RESID 80 (S): H 8.537 8.537 8.762 -0.225 RESID 81 (S): N 117.137 117.137 114.079 3.058 RESID 81 (S): HA 4.455 4.455 4.731 -0.276 RESID 81 (S): C 175.702 175.702 174.352 1.350 RESID 81 (S): CA 61.433 61.433 58.605 2.828 RESID 81 (S): CB 63.130 63.130 64.536 -1.406 RESID 81 (S): H 7.514 7.514 7.903 -0.389 RESID 82 (L): N 117.548 117.548 119.793 -2.245 RESID 82 (L): HA 4.033 4.033 4.538 -0.505 RESID 82 (L): C 179.445 179.445 178.291 1.154 RESID 82 (L): CA 56.702 56.702 55.276 1.426 RESID 82 (L): CB 41.788 41.788 43.037 -1.249 RESID 82 (L): H 7.629 7.629 7.975 -0.346 RESID 83 (S): N 113.258 113.258 117.513 -4.255 RESID 83 (S): HA 4.214 4.214 4.222 -0.008 RESID 83 (S): C 175.256 175.256 175.317 -0.061 RESID 83 (S): CA 61.192 61.192 61.782 -0.591 RESID 83 (S): CB 63.544 63.544 63.540 0.004 RESID 83 (S): H 7.805 7.805 8.292 -0.487 RESID 84 (N): N 116.565 116.565 117.868 -1.303 RESID 84 (N): HA 4.922 4.922 4.793 0.129 RESID 84 (N): C 175.063 175.063 174.110 0.953 RESID 84 (N): CA 52.672 52.672 52.979 -0.307 RESID 84 (N): CB 39.691 39.691 38.377 1.314 RESID 84 (N): H 7.612 7.612 8.680 -1.068 RESID 85 (A): N 119.819 119.819 121.800 -1.981 RESID 85 (A): HA 4.249 4.249 4.214 0.035 RESID 85 (A): C 178.113 178.113 176.869 1.244 RESID 85 (A): CA 53.065 53.065 52.877 0.188 RESID 85 (A): CB 19.820 19.820 19.766 0.054 RESID 85 (A): H 7.558 7.558 7.065 0.493 RESID 86 (H): N 118.388 118.388 119.475 -1.087 RESID 86 (H): HA 4.405 4.405 4.772 -0.367 RESID 86 (H): C 175.333 175.333 174.359 0.974 RESID 86 (H): CA 55.619 55.619 54.946 0.673 RESID 86 (H): CB 29.198 29.198 31.510 -2.312 RESID 86 (H): H 8.280 8.280 8.560 -0.280 RESID 87 (I): N 126.618 126.618 126.036 0.582 RESID 87 (I): HA 4.055 4.055 4.194 -0.139 RESID 87 (I): C 174.718 174.718 176.145 -1.427 RESID 87 (I): CA 59.427 59.427 59.518 -0.091 RESID 87 (I): CB 37.442 37.442 37.626 -0.184 RESID 87 (I): H 7.873 7.873 8.224 -0.351 RESID 88 (D): N 124.684 124.684 126.056 -1.372 RESID 88 (D): HA 4.512 4.512 4.438 0.074 RESID 88 (D): C 176.506 176.506 175.329 1.177 RESID 88 (D): CA 53.237 53.237 54.841 -1.604 RESID 88 (D): CB 43.761 43.761 41.662 2.099 RESID 88 (D): H 8.572 8.572 8.562 0.010 RESID 89 (Y): N 122.959 122.959 125.833 -2.874 RESID 89 (Y): HA 4.379 4.379 4.747 -0.368 RESID 89 (Y): C 176.631 176.631 175.881 0.750 RESID 89 (Y): CA 58.629 58.629 57.064 1.565 RESID 89 (Y): CB 38.462 38.462 38.338 0.124 RESID 89 (Y): H 8.533 8.533 8.642 -0.109 RESID 90 (T): N 115.232 115.232 113.878 1.354 RESID 90 (T): HA 3.974 3.974 4.582 -0.608 RESID 90 (T): C 176.298 176.298 175.262 1.036 RESID 90 (T): CA 65.610 65.610 62.469 3.141 RESID 90 (T): CB 68.758 68.758 70.706 -1.948 RESID 90 (T): H 8.024 8.024 9.119 -1.095 RESID 91 (T): N 112.253 112.253 115.272 -3.019 RESID 91 (T): HA 4.290 4.290 4.435 -0.145 RESID 91 (T): C 174.644 174.644 173.137 1.507 RESID 91 (T): CA 61.288 61.288 63.323 -2.035 RESID 91 (T): CB 69.418 69.418 71.164 -1.746 RESID 91 (T): H 8.013 8.013 8.610 -0.597 RESID 92 (K): N 121.833 121.833 121.295 0.538 RESID 92 (K): HA 4.459 4.459 4.708 -0.249 RESID 92 (K): CA 54.432 54.432 53.607 0.825 RESID 92 (K): CB 29.423 29.423 35.791 -6.368 RESID 92 (K): H 7.883 7.883 7.853 0.030 RESID 93 (P): HA 4.211 4.211 4.608 -0.397 RESID 93 (P): C 176.775 176.775 175.477 1.298 RESID 93 (P): CA 63.385 63.385 62.974 0.411 RESID 93 (P): CB 32.214 32.214 31.037 1.177 RESID 94 (A): N 122.487 122.487 126.062 -3.575 RESID 94 (A): HA 4.865 4.865 5.011 -0.146 RESID 94 (A): C 175.790 175.790 175.689 0.101 RESID 94 (A): CA 51.011 51.011 50.460 0.551 RESID 94 (A): CB 22.840 22.840 22.774 0.066 RESID 94 (A): H 8.072 8.072 7.786 0.286 RESID 95 (I): N 120.526 120.526 122.030 -1.504 RESID 95 (I): HA 4.291 4.291 4.185 0.106 RESID 95 (I): C 175.063 175.063 174.803 0.260 RESID 95 (I): CA 60.430 60.430 61.563 -1.133 RESID 95 (I): CB 40.656 40.656 39.166 1.490 RESID 95 (I): H 8.099 8.099 8.518 -0.419 RESID 96 (I): N 126.053 126.053 128.443 -2.390 RESID 96 (I): HA 4.954 4.954 4.672 0.282 RESID 96 (I): C 175.609 175.609 175.401 0.208 RESID 96 (I): CA 60.290 60.290 58.520 1.770 RESID 96 (I): CB 39.899 39.899 36.369 3.530 RESID 96 (I): H 9.393 9.393 8.597 0.796 RESID 97 (F): N 120.455 120.455 127.915 -7.460 RESID 97 (F): HA 6.017 6.017 4.650 1.367 RESID 97 (F): C 177.044 177.044 175.637 1.407 RESID 97 (F): CA 55.769 55.769 58.217 -2.448 RESID 97 (F): CB 43.686 43.686 40.322 3.364 RESID 97 (F): H 8.626 8.626 9.161 -0.535 RESID 98 (R): N 117.253 117.253 120.363 -3.110 RESID 98 (R): HA 5.441 5.441 5.042 0.399 RESID 98 (R): C 176.125 176.125 174.808 1.317 RESID 98 (R): CA 54.963 54.963 55.641 -0.678 RESID 98 (R): CB 35.621 35.621 32.885 2.736 RESID 98 (R): H 9.041 9.041 8.581 0.460 RESID 99 (I): N 120.894 120.894 123.042 -2.148 RESID 99 (I): HA 5.019 5.019 4.880 0.139 RESID 99 (I): C 174.486 174.486 174.073 0.413 RESID 99 (I): CA 60.934 60.934 59.757 1.177 RESID 99 (I): CB 41.415 41.415 42.340 -0.925 RESID 99 (I): H 8.499 8.499 8.986 -0.487 RESID 100 (A): N 127.368 127.368 126.771 0.597 RESID 100 (A): HA 4.888 4.888 5.054 -0.166 RESID 100 (A): C 175.044 175.044 175.268 -0.224 RESID 100 (A): CA 51.356 51.356 50.114 1.242 RESID 100 (A): CB 24.590 24.590 23.383 1.207 RESID 100 (A): H 8.779 8.779 8.491 0.288 RESID 101 (A): N 123.472 123.472 122.716 0.756 RESID 101 (A): HA 5.118 5.118 3.136 1.982 RESID 101 (A): C 174.314 174.314 177.049 -2.735 RESID 101 (A): CA 50.568 50.568 51.038 -0.471 RESID 101 (A): CB 24.621 24.621 18.918 5.703 RESID 101 (A): H 9.955 9.955 8.560 1.395 RESID 102 (R): N 119.295 119.295 125.353 -6.058 RESID 102 (R): HA 4.591 4.591 3.797 0.794 RESID 102 (R): C 176.649 176.649 174.790 1.859 RESID 102 (R): CA 54.071 54.071 55.398 -1.327 RESID 102 (R): CB 33.170 33.170 29.510 3.660 RESID 102 (R): H 8.474 8.474 8.174 0.300 RESID 103 (N): N 124.198 124.198 122.596 1.602 RESID 103 (N): HA 5.454 5.454 5.212 0.242 RESID 103 (N): C 176.327 176.327 175.154 1.173 RESID 103 (N): CA 51.304 51.304 51.102 0.202 RESID 103 (N): CB 39.659 39.659 40.907 -1.248 RESID 103 (N): H 7.816 7.816 7.960 -0.144 RESID 104 (E): N 115.270 115.270 118.671 -3.401 RESID 104 (E): HA 3.853 3.853 3.990 -0.137 RESID 104 (E): C 177.716 177.716 177.380 0.336 RESID 104 (E): CA 59.905 59.905 58.773 1.132 RESID 104 (E): CB 29.164 29.164 29.353 -0.189 RESID 104 (E): H 9.416 9.416 8.535 0.881 RESID 105 (K): N 116.576 116.576 117.420 -0.844 RESID 105 (K): HA 4.262 4.262 4.216 0.046 RESID 105 (K): C 177.667 177.667 176.821 0.846 RESID 105 (K): CA 57.055 57.055 56.957 0.098 RESID 105 (K): CB 33.051 33.051 33.418 -0.367 RESID 105 (K): H 7.737 7.737 7.604 0.133 RESID 106 (G): N 104.067 104.067 104.585 -0.518 RESID 106 (G): C 172.796 172.796 172.429 0.367 RESID 106 (G): CA 45.916 45.916 44.686 1.230 RESID 106 (G): H 7.906 7.906 8.322 -0.416 RESID 107 (Y): N 117.296 117.296 119.153 -1.857 RESID 107 (Y): HA 4.749 4.749 4.591 0.158 RESID 107 (Y): C 178.772 178.772 175.761 3.011 RESID 107 (Y): CA 59.800 59.800 58.749 1.051 RESID 107 (Y): CB 40.566 40.566 38.931 1.635 RESID 107 (Y): H 8.378 8.378 8.345 0.033 RESID 108 (G): N 107.379 107.379 109.885 -2.506 RESID 108 (G): CA 44.262 44.262 45.394 -1.131 RESID 108 (G): H 8.651 8.651 8.336 0.315 RESID 109 (P): CA 61.945 61.945 61.977 -0.032 RESID 110 (A): HA 4.871 4.871 4.607 0.264 RESID 110 (A): C 179.404 179.404 177.583 1.821 RESID 110 (A): CA 50.268 50.268 51.861 -1.593 RESID 110 (A): CB 20.115 20.115 19.270 0.845 RESID 111 (T): N 118.432 118.432 122.143 -3.711 RESID 111 (T): HA 4.396 4.396 4.329 0.067 RESID 111 (T): C 173.449 173.449 174.233 -0.784 RESID 111 (T): CA 61.721 61.721 62.581 -0.860 RESID 111 (T): CB 69.967 69.967 69.312 0.655 RESID 111 (T): H 8.810 8.810 8.686 0.124 RESID 112 (Q): N 127.590 127.590 127.103 0.487 RESID 112 (Q): HA 5.337 5.337 4.870 0.467 RESID 112 (Q): C 175.442 175.442 174.682 0.760 RESID 112 (Q): CA 54.803 54.803 55.707 -0.904 RESID 112 (Q): CB 31.753 31.753 30.044 1.709 RESID 112 (Q): H 8.698 8.698 8.782 -0.084 RESID 113 (V): N 123.646 123.646 121.399 2.247 RESID 113 (V): HA 4.574 4.574 4.591 -0.017 RESID 113 (V): C 173.891 173.891 174.057 -0.166 RESID 113 (V): CA 60.284 60.284 61.164 -0.880 RESID 113 (V): CB 36.064 36.064 36.780 -0.716 RESID 113 (V): H 9.101 9.101 9.100 0.001 RESID 114 (R): N 122.944 122.944 123.503 -0.559 RESID 114 (R): HA 4.933 4.933 5.633 -0.700 RESID 114 (R): C 175.683 175.683 174.846 0.837 RESID 114 (R): CA 54.749 54.749 54.387 0.362 RESID 114 (R): CB 32.053 32.053 33.390 -1.337 RESID 114 (R): H 8.434 8.434 8.448 -0.014 RESID 115 (W): N 126.067 126.067 124.578 1.489 RESID 115 (W): HA 5.257 5.257 5.051 0.206 RESID 115 (W): CA 54.521 54.521 57.098 -2.577 RESID 115 (W): CB 30.048 30.048 32.667 -2.619 RESID 115 (W): H 9.944 9.944 8.905 1.039 RESID 116 (L): N 130.031 130.031 126.937 3.094 RESID 116 (L): HA 4.263 4.263 4.625 -0.362 RESID 116 (L): CA 55.697 55.697 54.683 1.014 RESID 116 (L): CB 41.727 41.727 41.468 0.259 RESID 116 (L): H 8.722 8.722 8.281 0.441 RESID 117 (Q): N 124.737 124.737 115.882 8.855 RESID 117 (Q): HA 4.048 4.048 3.893 0.155 RESID 117 (Q): CA 57.436 57.436 54.763 2.673 RESID 117 (Q): CB 31.668 31.668 27.059 4.609 RESID 117 (Q): H 7.453 7.453 7.124 0.329 RESID 118 (E): N 118.531 118.531 116.661 1.870 RESID 118 (E): HA 3.395 3.395 4.231 -0.836 RESID 118 (E): CA 54.682 54.682 55.742 -1.060 RESID 118 (E): CB 29.372 29.372 28.503 0.869 RESID 118 (E): H 7.891 7.891 7.689 0.202 RESID 119 (T): N 121.831 121.831 115.568 6.263 RESID 119 (T): HA 4.267 4.267 4.208 0.059 RESID 119 (T): CA 55.604 55.604 64.110 -8.506 RESID 119 (T): CB 69.285 69.285 69.082 0.203 RESID 119 (T): H 7.892 7.892 7.970 -0.078 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.639 ----- ----- RESID 8 (G): -8.673 ----- ----- -0.555 ----- -0.455 RESID 9 (A): 0.529 -0.045 ----- -0.785 -1.451 -0.207 RESID 10 (P): ----- -0.485 ----- 0.438 0.946 ----- RESID 11 (C): -6.411 0.258 -1.989 -0.854 0.665 -0.591 RESID 12 (A): -1.480 0.016 -0.594 -0.455 -0.174 -0.219 RESID 13 (I): -0.863 0.382 0.882 -0.121 -0.433 0.047 RESID 14 (K): 3.178 -0.069 1.073 0.441 -0.828 0.960 RESID 15 (I): 1.028 -0.181 0.224 0.788 -0.993 -0.121 RESID 16 (S): 0.200 -0.051 0.986 -0.977 -1.010 0.122 RESID 17 (K): 2.481 0.043 -0.737 -0.208 1.262 0.372 RESID 18 (S): 6.583 0.176 ----- 0.271 0.117 0.398 RESID 19 (P): ----- -0.140 0.537 1.284 -0.036 ----- RESID 20 (D): -8.992 0.072 -0.440 -1.901 -0.230 -0.479 RESID 21 (G): 2.768 ----- 0.402 1.161 ----- -0.045 RESID 22 (A): 2.311 -0.271 0.034 0.612 -0.010 0.397 RESID 23 (H): -2.584 0.544 0.360 -4.298 -1.047 0.187 RESID 24 (L): 2.731 0.489 1.528 1.552 -1.049 0.808 RESID 25 (T): 1.867 -0.058 0.306 0.799 0.926 0.839 RESID 26 (W): -3.699 -0.020 -1.344 0.383 -2.568 -0.843 RESID 27 (E): -3.282 -0.012 ----- -1.228 -2.186 -0.068 RESID 28 (P): ----- -0.517 ----- 3.883 1.449 ----- RESID 29 (P): ----- -0.352 ----- -0.491 -0.835 ----- RESID 30 (S): -4.920 -0.782 ----- -1.251 1.574 -0.446 RESID 31 (V): -6.022 -0.251 ----- -1.106 -0.349 0.407 RESID 32 (T): 5.925 -0.378 ----- -0.962 -6.945 0.298 RESID 33 (S): -2.790 -0.234 -1.080 0.737 -1.187 -0.203 RESID 34 (G): -3.622 ----- 0.379 -0.509 ----- -0.644 RESID 35 (K): 1.325 -0.218 0.897 0.889 0.938 0.221 RESID 36 (I): -3.051 0.030 0.704 -3.234 -3.504 -0.153 RESID 37 (I): 1.956 -0.292 0.015 -0.466 -0.486 -0.594 RESID 38 (E): -2.632 -0.472 -2.428 -0.442 1.004 -0.482 RESID 39 (Y): 1.276 0.316 1.183 -0.445 0.267 0.285 RESID 40 (S): -1.661 0.663 1.216 1.709 2.376 0.385 RESID 41 (V): -0.537 0.542 0.974 0.179 0.327 0.287 RESID 42 (Y): 0.630 0.844 0.783 -0.186 3.288 0.943 RESID 43 (L): -2.619 0.433 0.365 -0.120 3.705 0.485 RESID 44 (A): -4.084 -0.441 1.113 0.568 0.915 0.037 RESID 45 (I): 2.173 0.463 -0.097 -0.816 2.962 0.966 RESID 46 (Q): -1.256 0.549 1.219 -0.510 1.815 -0.292 RESID 47 (S): -1.621 -0.144 2.751 -0.526 -0.277 -0.045 RESID 48 (S): -0.020 -0.180 ----- -0.214 0.210 -0.249 RESID 49 (Q): -4.572 -0.101 1.690 0.136 -0.305 0.271 RESID 50 (A): -0.126 0.179 2.248 0.190 0.619 -0.074 RESID 51 (S): -1.708 -0.228 3.398 -5.221 -1.992 -0.445 RESID 52 (G): -3.906 ----- 1.945 -0.355 ----- -0.092 RESID 53 (E): -3.637 -0.243 ----- 0.770 -1.054 -0.289 RESID 54 (P): ----- -0.171 -0.135 1.394 0.218 ----- RESID 55 (K): -0.651 0.189 -1.388 -1.811 1.399 -0.520 RESID 56 (S): 0.218 0.238 0.702 0.490 0.970 -0.238 RESID 57 (S): 1.407 0.271 1.394 -1.307 1.502 0.469 RESID 58 (T): 0.084 -0.142 ----- 0.876 -0.782 0.057 RESID 59 (P): ----- -0.285 1.645 -0.735 1.860 ----- RESID 60 (A): -5.808 -0.127 2.484 0.322 -0.763 0.122 RESID 61 (Q): -3.270 -0.172 0.663 0.141 0.250 -0.276 RESID 62 (L): -1.122 -0.480 0.964 0.954 0.092 -0.575 RESID 63 (A): 3.794 -0.089 0.667 -1.135 0.273 0.967 RESID 64 (F): -2.619 -0.162 1.095 1.243 0.142 -0.024 RESID 65 (M): 0.923 0.318 ----- -1.399 3.117 0.302 RESID 66 (R): 0.436 -0.149 0.555 1.164 2.567 -0.804 RESID 67 (V): 4.237 0.723 0.325 -2.807 1.238 0.785 RESID 68 (Y): -1.001 0.054 -0.325 0.634 3.409 0.178 RESID 69 (C): 0.985 0.470 1.005 -0.929 -2.446 -0.668 RESID 70 (G): 2.940 ----- ----- 1.132 ----- 0.097 RESID 71 (P): ----- -0.065 ----- ----- 0.461 ----- RESID 72 (S): -4.214 0.094 ----- 0.092 -0.689 -0.771 RESID 73 (P): ----- -0.500 ----- 0.243 2.444 ----- RESID 74 (S): -2.090 -0.816 ----- -1.478 0.430 -1.572 RESID 75 (C): 3.298 -1.005 -3.473 2.845 -2.975 -1.841 RESID 76 (L): -0.994 0.380 0.786 -2.066 1.303 -0.059 RESID 77 (V): 4.161 -0.176 0.477 0.464 -1.581 0.468 RESID 78 (Q): -0.952 0.222 1.119 0.282 1.070 0.116 RESID 79 (S): -1.029 -0.009 1.345 0.787 -0.078 -0.655 RESID 80 (S): -0.337 -0.123 2.568 0.778 -0.554 -0.225 RESID 81 (S): 3.058 -0.276 1.350 2.828 -1.406 -0.389 RESID 82 (L): -2.245 -0.505 1.154 1.426 -1.249 -0.346 RESID 83 (S): -4.255 -0.008 -0.061 -0.591 0.004 -0.487 RESID 84 (N): -1.303 0.129 0.953 -0.307 1.314 -1.068 RESID 85 (A): -1.981 0.035 1.244 0.188 0.054 0.493 RESID 86 (H): -1.087 -0.367 0.974 0.673 -2.312 -0.280 RESID 87 (I): 0.582 -0.139 -1.427 -0.091 -0.184 -0.351 RESID 88 (D): -1.372 0.074 1.177 -1.604 2.099 0.010 RESID 89 (Y): -2.874 -0.368 0.750 1.565 0.124 -0.109 RESID 90 (T): 1.354 -0.608 1.036 3.141 -1.948 -1.095 RESID 91 (T): -3.019 -0.145 1.507 -2.035 -1.746 -0.597 RESID 92 (K): 0.538 -0.249 ----- 0.825 -6.368 0.030 RESID 93 (P): ----- -0.397 1.298 0.411 1.177 ----- RESID 94 (A): -3.575 -0.146 0.101 0.551 0.066 0.286 RESID 95 (I): -1.504 0.106 0.260 -1.133 1.490 -0.419 RESID 96 (I): -2.390 0.282 0.208 1.770 3.530 0.796 RESID 97 (F): -7.460 1.367 1.407 -2.448 3.364 -0.535 RESID 98 (R): -3.110 0.399 1.317 -0.678 2.736 0.460 RESID 99 (I): -2.148 0.139 0.413 1.177 -0.925 -0.487 RESID 100 (A): 0.597 -0.166 -0.224 1.242 1.207 0.288 RESID 101 (A): 0.756 1.982 -2.735 -0.471 5.703 1.395 RESID 102 (R): -6.058 0.794 1.859 -1.327 3.660 0.300 RESID 103 (N): 1.602 0.242 1.173 0.202 -1.248 -0.144 RESID 104 (E): -3.401 -0.137 0.336 1.132 -0.189 0.881 RESID 105 (K): -0.844 0.046 0.846 0.098 -0.367 0.133 RESID 106 (G): -0.518 ----- 0.367 1.230 ----- -0.416 RESID 107 (Y): -1.857 0.158 3.011 1.051 1.635 0.033 RESID 108 (G): -2.506 ----- ----- -1.131 ----- 0.315 RESID 109 (P): ----- ----- ----- -0.032 ----- ----- RESID 110 (A): ----- 0.264 1.821 -1.593 0.845 ----- RESID 111 (T): -3.711 0.067 -0.784 -0.860 0.655 0.124 RESID 112 (Q): 0.487 0.467 0.760 -0.904 1.709 -0.084 RESID 113 (V): 2.247 -0.017 -0.166 -0.880 -0.716 0.001 RESID 114 (R): -0.559 -0.700 0.837 0.362 -1.337 -0.014 RESID 115 (W): 1.489 0.206 ----- -2.577 -2.619 1.039 RESID 116 (L): 3.094 -0.362 ----- 1.014 0.259 0.441 RESID 117 (Q): 8.855 0.155 ----- 2.673 4.609 0.329 RESID 118 (E): 1.870 -0.836 ----- -1.060 0.869 0.202 RESID 119 (T): 6.263 0.059 ----- -8.506 0.203 -0.078 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 102 Average Difference: 0.754 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 105 Average Difference: 0.002 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.315 ppm Count: 85 Average Difference: -0.609 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 5.743 ppm Count: 113 Average Difference: 0.647 +/- 5.732 ppm DATA CS_STAT_INFO CB RMS: 1.953 ppm Count: 105 Average Difference: -0.202 +/- 1.952 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 102 Average Difference: 0.030 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.309 -2.437 RESID 6 (F): HA 4.790 4.790 4.891 -0.101 RESID 6 (F): CA 56.026 56.026 54.546 1.480 RESID 6 (F): CB 38.260 38.260 41.813 -3.553 RESID 6 (F): H 7.818 7.818 8.555 -0.737 RESID 7 (P): CA 4.186 4.186 63.152 -58.966 RESID 8 (G): N 101.657 101.657 111.307 -9.650 RESID 8 (G): CA 44.176 44.176 44.935 -0.759 RESID 8 (G): H 7.927 7.927 8.479 -0.552 RESID 9 (A): N 120.767 120.767 120.215 0.552 RESID 9 (A): HA 4.865 4.865 4.675 0.190 RESID 9 (A): CA 50.198 50.198 51.303 -1.105 RESID 9 (A): CB 18.937 18.937 20.265 -1.327 RESID 9 (A): H 8.235 8.235 8.130 0.105 RESID 10 (P): HA 4.357 4.357 4.760 -0.403 RESID 10 (P): CA 63.312 63.312 62.984 0.328 RESID 10 (P): CB 32.811 32.811 32.021 0.790 RESID 11 (C): N 114.905 114.905 118.657 -3.752 RESID 11 (C): HA 4.938 4.938 4.612 0.326 RESID 11 (C): C 172.706 172.706 174.657 -1.951 RESID 11 (C): CA 56.838 56.838 58.046 -1.208 RESID 11 (C): CB 32.139 32.139 31.237 0.902 RESID 11 (C): H 8.084 8.084 8.221 -0.137 RESID 12 (A): N 120.844 120.844 122.215 -1.371 RESID 12 (A): HA 3.927 3.927 4.088 -0.161 RESID 12 (A): C 176.005 176.005 176.865 -0.860 RESID 12 (A): CA 52.764 52.764 53.640 -0.876 RESID 12 (A): CB 17.596 17.596 17.421 0.176 RESID 12 (A): H 8.535 8.535 8.667 -0.132 RESID 13 (I): N 116.800 116.800 118.809 -2.009 RESID 13 (I): HA 4.453 4.453 4.129 0.324 RESID 13 (I): C 177.506 177.506 176.118 1.388 RESID 13 (I): CA 62.335 62.335 62.442 -0.107 RESID 13 (I): CB 37.868 37.868 38.177 -0.309 RESID 13 (I): H 7.802 7.802 7.757 0.045 RESID 14 (K): N 129.030 129.030 129.653 -0.623 RESID 14 (K): HA 4.597 4.597 4.441 0.156 RESID 14 (K): C 175.508 175.508 175.301 0.207 RESID 14 (K): CA 55.552 55.552 55.906 -0.354 RESID 14 (K): CB 35.288 35.288 33.240 2.048 RESID 14 (K): H 9.249 9.249 8.268 0.981 RESID 15 (I): N 121.333 121.333 122.270 -0.937 RESID 15 (I): HA 4.584 4.584 4.083 0.501 RESID 15 (I): C 175.983 175.983 174.447 1.536 RESID 15 (I): CA 60.808 60.808 60.324 0.484 RESID 15 (I): CB 40.620 40.620 40.671 -0.051 RESID 15 (I): H 8.231 8.231 8.391 -0.160 RESID 16 (S): N 120.251 120.251 119.945 0.306 RESID 16 (S): HA 4.933 4.933 5.429 -0.496 RESID 16 (S): C 173.725 173.725 173.433 0.292 RESID 16 (S): CA 56.656 56.656 57.009 -0.353 RESID 16 (S): CB 65.750 65.750 66.269 -0.519 RESID 16 (S): H 8.694 8.694 7.933 0.761 RESID 17 (K): N 124.155 124.155 121.565 2.590 RESID 17 (K): HA 4.660 4.660 4.689 -0.029 RESID 17 (K): C 175.815 175.815 175.611 0.204 RESID 17 (K): CA 57.275 57.275 55.105 2.170 RESID 17 (K): CB 34.566 34.566 33.871 0.695 RESID 17 (K): H 8.985 8.985 8.558 0.427 RESID 18 (S): N 121.663 121.663 116.386 5.277 RESID 18 (S): HA 5.076 5.076 5.038 0.038 RESID 18 (S): CA 56.676 56.676 54.082 2.594 RESID 18 (S): CB 64.993 64.993 64.557 0.436 RESID 18 (S): H 8.555 8.555 8.142 0.413 RESID 19 (P): HA 4.334 4.334 4.308 0.026 RESID 19 (P): C 177.406 177.406 177.702 -0.296 RESID 19 (P): CA 65.489 65.489 65.171 0.318 RESID 19 (P): CB 32.065 32.065 31.863 0.202 RESID 20 (D): N 110.573 110.573 118.943 -8.370 RESID 20 (D): HA 4.679 4.679 4.558 0.121 RESID 20 (D): C 176.667 176.667 176.133 0.534 RESID 20 (D): CA 53.558 53.558 53.455 0.103 RESID 20 (D): CB 41.423 41.423 40.417 1.006 RESID 20 (D): H 8.019 8.019 8.002 0.017 RESID 21 (G): N 107.592 107.592 107.325 0.267 RESID 21 (G): C 172.365 172.365 172.838 -0.473 RESID 21 (G): CA 45.730 45.730 44.790 0.940 RESID 21 (G): H 7.623 7.623 7.646 -0.023 RESID 22 (A): N 123.764 123.764 125.284 -1.520 RESID 22 (A): HA 4.787 4.787 4.832 -0.045 RESID 22 (A): C 175.801 175.801 174.647 1.154 RESID 22 (A): CA 50.779 50.779 51.045 -0.266 RESID 22 (A): CB 21.134 21.134 20.858 0.276 RESID 22 (A): H 8.704 8.704 7.799 0.905 RESID 23 (H): N 120.666 120.666 118.252 2.414 RESID 23 (H): HA 4.981 4.981 4.717 0.264 RESID 23 (H): C 174.199 174.199 174.616 -0.417 RESID 23 (H): CA 54.267 54.267 54.389 -0.122 RESID 23 (H): CB 29.989 29.989 31.526 -1.537 RESID 23 (H): H 9.088 9.088 8.147 0.941 RESID 24 (L): N 127.467 127.467 122.685 4.782 RESID 24 (L): HA 5.180 5.180 4.254 0.926 RESID 24 (L): C 176.430 176.430 176.012 0.418 RESID 24 (L): CA 55.528 55.528 54.260 1.268 RESID 24 (L): CB 44.957 44.957 39.913 5.044 RESID 24 (L): H 8.702 8.702 7.906 0.796 RESID 25 (T): N 111.459 111.459 111.847 -0.388 RESID 25 (T): HA 4.186 4.186 3.707 0.479 RESID 25 (T): C 172.720 172.720 172.629 0.091 RESID 25 (T): CA 60.798 60.798 59.855 0.943 RESID 25 (T): CB 72.021 72.021 71.377 0.644 RESID 25 (T): H 8.643 8.643 7.963 0.680 RESID 26 (W): N 117.073 117.073 119.111 -2.038 RESID 26 (W): HA 5.033 5.033 5.349 -0.316 RESID 26 (W): C 173.425 173.425 175.008 -1.583 RESID 26 (W): CA 56.687 56.687 54.978 1.708 RESID 26 (W): CB 30.157 30.157 31.346 -1.189 RESID 26 (W): H 7.301 7.301 6.834 0.467 RESID 27 (E): N 115.563 115.563 121.009 -5.446 RESID 27 (E): HA 4.822 4.822 4.536 0.286 RESID 27 (E): CA 52.889 52.889 54.891 -2.002 RESID 27 (E): CB 30.830 30.830 29.739 1.091 RESID 27 (E): H 8.753 8.753 8.484 0.269 RESID 28 (P): HA 4.339 4.339 4.752 -0.413 RESID 28 (P): CA 65.547 65.547 61.470 4.077 RESID 28 (P): CB 32.141 32.141 31.379 0.762 RESID 29 (P): HA 4.285 4.285 4.588 -0.303 RESID 29 (P): CA 61.980 61.980 63.340 -1.360 RESID 29 (P): CB 32.884 32.884 31.932 0.952 RESID 30 (S): N 110.838 110.838 120.358 -9.520 RESID 30 (S): HA 3.910 3.910 4.674 -0.764 RESID 30 (S): CA 56.967 56.967 58.492 -1.525 RESID 30 (S): CB 64.771 64.771 63.712 1.059 RESID 30 (S): H 8.317 8.317 8.820 -0.503 RESID 31 (V): N 114.209 114.209 119.223 -5.014 RESID 31 (V): HA 4.208 4.208 4.497 -0.289 RESID 31 (V): CA 61.780 61.780 62.358 -0.577 RESID 31 (V): CB 32.771 32.771 32.437 0.334 RESID 31 (V): H 8.320 8.320 8.029 0.291 RESID 32 (T): N 119.600 119.600 113.030 6.570 RESID 32 (T): HA 4.179 4.179 4.610 -0.431 RESID 32 (T): CA 60.465 60.465 60.843 -0.377 RESID 32 (T): CB 63.211 63.211 71.610 -8.399 RESID 32 (T): H 7.828 7.828 7.826 0.002 RESID 33 (S): N 115.967 115.967 117.172 -1.205 RESID 33 (S): HA 4.179 4.179 4.373 -0.194 RESID 33 (S): C 174.332 174.332 174.778 -0.446 RESID 33 (S): CA 60.428 60.428 58.909 1.519 RESID 33 (S): CB 62.209 62.209 62.276 -0.067 RESID 33 (S): H 8.292 8.292 8.614 -0.322 RESID 34 (G): N 106.879 106.879 110.727 -3.848 RESID 34 (G): C 173.709 173.709 173.144 0.565 RESID 34 (G): CA 44.371 44.371 44.831 -0.460 RESID 34 (G): H 7.848 7.848 7.534 0.314 RESID 35 (K): N 122.205 122.205 122.907 -0.702 RESID 35 (K): HA 4.310 4.310 4.525 -0.215 RESID 35 (K): C 176.262 176.262 175.440 0.822 RESID 35 (K): CA 55.671 55.671 55.228 0.443 RESID 35 (K): CB 34.247 34.247 32.172 2.075 RESID 35 (K): H 8.628 8.628 8.295 0.333 RESID 36 (I): N 120.178 120.178 124.971 -4.793 RESID 36 (I): HA 4.121 4.121 4.100 0.021 RESID 36 (I): C 177.751 177.751 176.796 0.955 RESID 36 (I): CA 58.921 58.921 61.813 -2.893 RESID 36 (I): CB 35.312 35.312 38.835 -3.523 RESID 36 (I): H 8.344 8.344 8.648 -0.304 RESID 37 (I): N 122.285 122.285 120.341 1.944 RESID 37 (I): HA 4.217 4.217 4.621 -0.404 RESID 37 (I): C 176.085 176.085 175.800 0.285 RESID 37 (I): CA 60.942 60.942 61.005 -0.063 RESID 37 (I): CB 39.799 39.799 39.950 -0.152 RESID 37 (I): H 8.460 8.460 9.007 -0.547 RESID 38 (E): N 116.489 116.489 117.245 -0.756 RESID 38 (E): HA 4.169 4.169 4.708 -0.539 RESID 38 (E): C 171.864 171.864 173.998 -2.134 RESID 38 (E): CA 55.976 55.976 56.307 -0.331 RESID 38 (E): CB 34.480 34.480 33.266 1.214 RESID 38 (E): H 7.143 7.143 7.547 -0.404 RESID 39 (Y): N 118.418 118.418 118.125 0.293 RESID 39 (Y): HA 5.695 5.695 5.046 0.649 RESID 39 (Y): C 176.190 176.190 173.873 2.317 RESID 39 (Y): CA 56.911 56.911 57.565 -0.654 RESID 39 (Y): CB 43.736 43.736 43.812 -0.076 RESID 39 (Y): H 8.860 8.860 8.732 0.128 RESID 40 (S): N 111.613 111.613 112.600 -0.987 RESID 40 (S): HA 5.497 5.497 4.640 0.857 RESID 40 (S): C 172.888 172.888 171.927 0.961 RESID 40 (S): CA 58.729 58.729 56.372 2.357 RESID 40 (S): CB 69.596 69.596 66.258 3.338 RESID 40 (S): H 8.705 8.705 8.644 0.061 RESID 41 (V): N 119.202 119.202 120.340 -1.138 RESID 41 (V): HA 4.836 4.836 4.779 0.057 RESID 41 (V): C 175.106 175.106 174.108 0.998 RESID 41 (V): CA 60.666 60.666 61.428 -0.762 RESID 41 (V): CB 34.691 34.691 35.403 -0.712 RESID 41 (V): H 8.428 8.428 8.252 0.176 RESID 42 (Y): N 124.792 124.792 123.357 1.435 RESID 42 (Y): HA 5.496 5.496 5.166 0.330 RESID 42 (Y): C 174.659 174.659 174.021 0.638 RESID 42 (Y): CA 55.760 55.760 56.405 -0.645 RESID 42 (Y): CB 42.396 42.396 41.482 0.914 RESID 42 (Y): H 9.773 9.773 9.286 0.487 RESID 43 (L): N 123.210 123.210 124.674 -1.464 RESID 43 (L): HA 5.253 5.253 4.430 0.823 RESID 43 (L): C 176.296 176.296 174.809 1.487 RESID 43 (L): CA 53.346 53.346 52.061 1.285 RESID 43 (L): CB 48.549 48.549 46.285 2.264 RESID 43 (L): H 9.368 9.368 8.685 0.683 RESID 44 (A): N 127.556 127.556 128.530 -0.974 RESID 44 (A): HA 4.324 4.324 4.439 -0.115 RESID 44 (A): C 178.318 178.318 176.533 1.785 RESID 44 (A): CA 51.744 51.744 52.327 -0.583 RESID 44 (A): CB 18.649 18.649 19.194 -0.544 RESID 44 (A): H 8.366 8.366 7.655 0.711 RESID 45 (I): N 119.672 119.672 116.893 2.779 RESID 45 (I): HA 4.743 4.743 4.965 -0.222 RESID 45 (I): C 175.937 175.937 176.151 -0.214 RESID 45 (I): CA 60.120 60.120 59.711 0.409 RESID 45 (I): CB 41.789 41.789 41.400 0.389 RESID 45 (I): H 8.599 8.599 7.865 0.734 RESID 46 (Q): N 120.248 120.248 119.281 0.967 RESID 46 (Q): HA 4.407 4.407 4.665 -0.258 RESID 46 (Q): C 176.355 176.355 175.227 1.128 RESID 46 (Q): CA 55.814 55.814 55.687 0.127 RESID 46 (Q): CB 29.840 29.840 27.982 1.858 RESID 46 (Q): H 8.207 8.207 8.836 -0.629 RESID 47 (S): N 117.541 117.541 116.122 1.419 RESID 47 (S): HA 4.445 4.445 4.772 -0.327 RESID 47 (S): C 175.100 175.100 173.149 1.951 RESID 47 (S): CA 57.957 57.957 57.930 0.027 RESID 47 (S): CB 64.188 64.188 64.876 -0.688 RESID 47 (S): H 8.316 8.316 7.581 0.735 RESID 48 (S): N 116.421 116.421 115.202 1.219 RESID 48 (S): HA 4.446 4.446 4.746 -0.300 RESID 48 (S): CA 58.395 58.395 58.115 0.280 RESID 48 (S): CB 63.932 63.932 64.571 -0.639 RESID 48 (S): H 8.096 8.096 8.445 -0.349 RESID 49 (Q): N 120.755 120.755 120.671 0.084 RESID 49 (Q): HA 4.311 4.311 4.611 -0.300 RESID 49 (Q): C 176.420 176.420 174.600 1.820 RESID 49 (Q): CA 55.842 55.842 55.699 0.143 RESID 49 (Q): CB 29.751 29.751 30.829 -1.078 RESID 49 (Q): H 8.308 8.308 8.159 0.149 RESID 50 (A): N 124.199 124.199 123.080 1.119 RESID 50 (A): HA 4.312 4.312 4.387 -0.075 RESID 50 (A): C 178.375 178.375 176.354 2.021 RESID 50 (A): CA 52.620 52.620 52.574 0.046 RESID 50 (A): CB 19.453 19.453 19.244 0.209 RESID 50 (A): H 8.219 8.219 8.320 -0.101 RESID 51 (S): N 113.652 113.652 115.363 -1.711 RESID 51 (S): HA 4.307 4.307 4.502 -0.195 RESID 51 (S): C 175.739 175.739 173.864 1.875 RESID 51 (S): CA 52.695 52.695 58.063 -5.368 RESID 51 (S): CB 62.104 62.104 63.987 -1.883 RESID 51 (S): H 8.148 8.148 8.301 -0.153 RESID 52 (G): N 109.442 109.442 113.010 -3.568 RESID 52 (G): C 174.511 174.511 172.933 1.578 RESID 52 (G): CA 45.398 45.398 45.209 0.189 RESID 52 (G): H 8.267 8.267 8.245 0.022 RESID 53 (E): N 120.137 120.137 124.404 -4.267 RESID 53 (E): HA 4.553 4.553 4.343 0.210 RESID 53 (E): CA 54.055 54.055 54.647 -0.592 RESID 53 (E): CB 29.844 29.844 29.925 -0.081 RESID 53 (E): H 7.951 7.951 8.274 -0.323 RESID 54 (P): HA 4.365 4.365 4.412 -0.047 RESID 54 (P): C 177.830 177.830 175.649 2.181 RESID 54 (P): CA 63.710 63.710 62.191 1.519 RESID 54 (P): CB 32.712 32.712 30.835 1.877 RESID 55 (K): N 119.406 119.406 117.287 2.119 RESID 55 (K): HA 4.265 4.265 3.996 0.269 RESID 55 (K): C 177.347 177.347 175.549 1.798 RESID 55 (K): CA 56.697 56.697 57.317 -0.620 RESID 55 (K): CB 33.246 33.246 29.679 3.567 RESID 55 (K): H 8.315 8.315 8.090 0.225 RESID 56 (S): N 114.624 114.624 113.709 0.915 RESID 56 (S): HA 4.564 4.564 3.798 0.766 RESID 56 (S): C 175.285 175.285 174.603 0.682 RESID 56 (S): CA 60.090 60.090 60.189 -0.099 RESID 56 (S): CB 63.305 63.305 64.213 -0.908 RESID 56 (S): H 8.090 8.090 8.869 -0.779 RESID 57 (S): N 116.016 116.016 110.993 5.023 RESID 57 (S): HA 4.455 4.455 4.569 -0.114 RESID 57 (S): C 174.988 174.988 174.342 0.646 RESID 57 (S): CA 58.332 58.332 58.211 0.121 RESID 57 (S): CB 63.876 63.876 64.385 -0.509 RESID 57 (S): H 8.224 8.224 8.717 -0.493 RESID 58 (T): N 116.090 116.090 118.873 -2.783 RESID 58 (T): HA 4.602 4.602 4.801 -0.199 RESID 58 (T): CA 59.935 59.935 59.671 0.264 RESID 58 (T): CB 69.773 69.773 70.654 -0.881 RESID 58 (T): H 7.939 7.939 7.883 0.056 RESID 59 (P): HA 4.281 4.281 4.520 -0.239 RESID 59 (P): C 177.272 177.272 175.235 2.037 RESID 59 (P): CA 62.076 62.076 62.620 -0.544 RESID 59 (P): CB 32.778 32.778 32.489 0.289 RESID 60 (A): N 122.319 122.319 123.315 -0.996 RESID 60 (A): HA 4.219 4.219 4.403 -0.184 RESID 60 (A): C 178.277 178.277 175.653 2.624 RESID 60 (A): CA 52.500 52.500 51.551 0.949 RESID 60 (A): CB 19.459 19.459 20.612 -1.153 RESID 60 (A): H 8.156 8.156 7.908 0.248 RESID 61 (Q): N 117.680 117.680 121.491 -3.811 RESID 61 (Q): HA 4.278 4.278 4.508 -0.230 RESID 61 (Q): C 176.148 176.148 174.593 1.555 RESID 61 (Q): CA 55.525 55.525 55.817 -0.292 RESID 61 (Q): CB 30.044 30.044 28.719 1.325 RESID 61 (Q): H 8.016 8.016 8.470 -0.454 RESID 62 (L): N 121.805 121.805 120.585 1.220 RESID 62 (L): HA 4.129 4.129 4.402 -0.273 RESID 62 (L): C 176.202 176.202 174.562 1.640 RESID 62 (L): CA 54.574 54.574 53.471 1.103 RESID 62 (L): CB 43.290 43.290 44.217 -0.927 RESID 62 (L): H 7.968 7.968 8.012 -0.044 RESID 63 (A): N 124.947 124.947 123.552 1.395 RESID 63 (A): HA 4.496 4.496 4.524 -0.028 RESID 63 (A): C 176.252 176.252 175.793 0.459 RESID 63 (A): CA 50.798 50.798 51.296 -0.498 RESID 63 (A): CB 20.646 20.646 20.321 0.325 RESID 63 (A): H 8.434 8.434 7.903 0.531 RESID 64 (F): N 117.099 117.099 121.453 -4.354 RESID 64 (F): HA 5.084 5.084 5.039 0.045 RESID 64 (F): C 176.403 176.403 175.117 1.286 RESID 64 (F): CA 57.733 57.733 54.603 3.130 RESID 64 (F): CB 42.810 42.810 42.412 0.398 RESID 64 (F): H 8.446 8.446 8.475 -0.029 RESID 65 (M): N 120.470 120.470 120.748 -0.278 RESID 65 (M): HA 4.902 4.902 4.897 0.005 RESID 65 (M): CA 53.984 53.984 54.395 -0.411 RESID 65 (M): CB 36.825 36.825 36.153 0.672 RESID 65 (M): H 9.050 9.050 8.937 0.113 RESID 66 (R): N 120.685 120.685 129.584 -8.899 RESID 66 (R): HA 4.143 4.143 4.321 -0.178 RESID 66 (R): C 176.916 176.916 176.853 0.063 RESID 66 (R): CA 57.962 57.962 56.216 1.746 RESID 66 (R): CB 31.072 31.072 28.638 2.434 RESID 66 (R): H 7.540 7.540 8.965 -1.425 RESID 67 (V): N 117.677 117.677 121.818 -4.141 RESID 67 (V): HA 4.714 4.714 3.910 0.804 RESID 67 (V): C 175.777 175.777 175.836 -0.059 RESID 67 (V): CA 60.919 60.919 64.287 -3.368 RESID 67 (V): CB 33.414 33.414 31.998 1.416 RESID 67 (V): H 8.859 8.859 7.967 0.892 RESID 68 (Y): N 120.707 120.707 121.892 -1.185 RESID 68 (Y): HA 4.777 4.777 4.651 0.126 RESID 68 (Y): C 173.712 173.712 174.834 -1.122 RESID 68 (Y): CA 58.305 58.305 58.105 0.200 RESID 68 (Y): CB 43.056 43.056 38.097 4.959 RESID 68 (Y): H 7.539 7.539 7.477 0.062 RESID 69 (C): N 127.927 127.927 125.496 2.431 RESID 69 (C): HA 5.069 5.069 4.682 0.387 RESID 69 (C): C 174.094 174.094 174.310 -0.216 RESID 69 (C): CA 57.190 57.190 58.517 -1.327 RESID 69 (C): CB 27.990 27.990 27.668 0.322 RESID 69 (C): H 7.601 7.601 8.469 -0.868 RESID 70 (G): N 114.822 114.822 110.243 4.579 RESID 70 (G): CA 46.146 46.146 44.694 1.452 RESID 70 (G): H 8.336 8.336 7.552 0.784 RESID 71 (P): HA 4.548 4.548 4.632 -0.084 RESID 71 (P): CB 32.664 32.664 32.719 -0.056 RESID 72 (S): N 112.451 112.451 113.316 -0.865 RESID 72 (S): HA 4.850 4.850 4.955 -0.105 RESID 72 (S): CA 56.874 56.874 56.803 0.071 RESID 72 (S): CB 63.248 63.248 63.978 -0.730 RESID 72 (S): H 7.327 7.327 8.051 -0.724 RESID 73 (P): HA 4.193 4.193 4.338 -0.145 RESID 73 (P): CA 63.555 63.555 63.228 0.327 RESID 73 (P): CB 32.236 32.236 31.720 0.516 RESID 74 (S): N 111.450 111.450 115.081 -3.631 RESID 74 (S): HA 3.907 3.907 3.920 -0.013 RESID 74 (S): CA 56.710 56.710 58.461 -1.751 RESID 74 (S): CB 64.647 64.647 62.205 2.442 RESID 74 (S): H 6.909 6.909 8.270 -1.361 RESID 75 (C): N 124.103 124.103 121.357 2.746 RESID 75 (C): HA 3.559 3.559 4.156 -0.597 RESID 75 (C): C 171.568 171.568 172.846 -1.278 RESID 75 (C): CA 62.200 62.200 60.184 2.016 RESID 75 (C): CB 26.251 26.251 27.176 -0.925 RESID 75 (C): H 6.017 6.017 8.558 -2.541 RESID 76 (L): N 121.191 121.191 127.600 -6.409 RESID 76 (L): HA 4.823 4.823 4.660 0.163 RESID 76 (L): C 176.786 176.786 174.648 2.138 RESID 76 (L): CA 53.365 53.365 54.212 -0.846 RESID 76 (L): CB 44.226 44.226 43.328 0.898 RESID 76 (L): H 8.015 8.015 8.112 -0.097 RESID 77 (V): N 126.347 126.347 124.813 1.534 RESID 77 (V): HA 4.252 4.252 4.329 -0.077 RESID 77 (V): C 175.529 175.529 174.950 0.579 RESID 77 (V): CA 61.651 61.651 61.641 0.010 RESID 77 (V): CB 32.676 32.676 33.969 -1.293 RESID 77 (V): H 9.084 9.084 8.433 0.651 RESID 78 (Q): N 124.566 124.566 125.780 -1.214 RESID 78 (Q): HA 4.515 4.515 4.287 0.228 RESID 78 (Q): C 178.805 178.805 177.619 1.186 RESID 78 (Q): CA 56.916 56.916 56.871 0.045 RESID 78 (Q): CB 30.398 30.398 29.213 1.185 RESID 78 (Q): H 8.908 8.908 8.760 0.148 RESID 79 (S): N 116.974 116.974 121.721 -4.747 RESID 79 (S): HA 4.087 4.087 4.143 -0.056 RESID 79 (S): C 177.179 177.179 176.323 0.856 RESID 79 (S): CA 62.454 62.454 61.622 0.832 RESID 79 (S): CB 62.787 62.787 62.766 0.021 RESID 79 (S): H 8.458 8.458 9.138 -0.680 RESID 80 (S): N 114.734 114.734 118.031 -3.297 RESID 80 (S): HA 4.211 4.211 4.267 -0.056 RESID 80 (S): C 177.853 177.853 175.272 2.581 RESID 80 (S): CA 61.190 61.190 60.311 0.879 RESID 80 (S): CB 62.358 62.358 63.019 -0.661 RESID 80 (S): H 8.537 8.537 8.684 -0.147 RESID 81 (S): N 117.137 117.137 116.140 0.997 RESID 81 (S): HA 4.455 4.455 4.510 -0.055 RESID 81 (S): C 175.702 175.702 175.271 0.431 RESID 81 (S): CA 61.433 61.433 60.639 0.794 RESID 81 (S): CB 63.130 63.130 64.095 -0.965 RESID 81 (S): H 7.514 7.514 8.140 -0.626 RESID 82 (L): N 117.548 117.548 121.088 -3.540 RESID 82 (L): HA 4.033 4.033 4.251 -0.218 RESID 82 (L): C 179.445 179.445 179.870 -0.425 RESID 82 (L): CA 56.702 56.702 56.961 -0.259 RESID 82 (L): CB 41.788 41.788 41.045 0.742 RESID 82 (L): H 7.629 7.629 7.556 0.073 RESID 83 (S): N 113.258 113.258 116.283 -3.025 RESID 83 (S): HA 4.214 4.214 4.187 0.027 RESID 83 (S): C 175.256 175.256 175.710 -0.454 RESID 83 (S): CA 61.192 61.192 61.190 0.002 RESID 83 (S): CB 63.544 63.544 63.373 0.171 RESID 83 (S): H 7.805 7.805 8.765 -0.960 RESID 84 (N): N 116.565 116.565 117.385 -0.820 RESID 84 (N): HA 4.922 4.922 4.687 0.235 RESID 84 (N): C 175.063 175.063 174.350 0.713 RESID 84 (N): CA 52.672 52.672 53.378 -0.706 RESID 84 (N): CB 39.691 39.691 38.576 1.115 RESID 84 (N): H 7.612 7.612 8.468 -0.856 RESID 85 (A): N 119.819 119.819 120.759 -0.940 RESID 85 (A): HA 4.249 4.249 4.463 -0.214 RESID 85 (A): C 178.113 178.113 176.996 1.117 RESID 85 (A): CA 53.065 53.065 51.532 1.533 RESID 85 (A): CB 19.820 19.820 19.725 0.095 RESID 85 (A): H 7.558 7.558 7.066 0.492 RESID 86 (H): N 118.388 118.388 123.282 -4.894 RESID 86 (H): HA 4.405 4.405 4.413 -0.008 RESID 86 (H): C 175.333 175.333 175.126 0.207 RESID 86 (H): CA 55.619 55.619 56.100 -0.481 RESID 86 (H): CB 29.198 29.198 29.523 -0.325 RESID 86 (H): H 8.280 8.280 7.961 0.319 RESID 87 (I): N 126.618 126.618 128.678 -2.060 RESID 87 (I): HA 4.055 4.055 3.908 0.147 RESID 87 (I): C 174.718 174.718 175.936 -1.218 RESID 87 (I): CA 59.427 59.427 59.693 -0.266 RESID 87 (I): CB 37.442 37.442 36.971 0.471 RESID 87 (I): H 7.873 7.873 7.995 -0.122 RESID 88 (D): N 124.684 124.684 126.809 -2.125 RESID 88 (D): HA 4.512 4.512 4.493 0.019 RESID 88 (D): C 176.506 176.506 175.297 1.209 RESID 88 (D): CA 53.237 53.237 55.075 -1.838 RESID 88 (D): CB 43.761 43.761 42.096 1.665 RESID 88 (D): H 8.572 8.572 8.609 -0.037 RESID 89 (Y): N 122.959 122.959 126.467 -3.508 RESID 89 (Y): HA 4.379 4.379 4.759 -0.380 RESID 89 (Y): C 176.631 176.631 175.073 1.558 RESID 89 (Y): CA 58.629 58.629 57.173 1.456 RESID 89 (Y): CB 38.462 38.462 38.725 -0.263 RESID 89 (Y): H 8.533 8.533 8.890 -0.357 RESID 90 (T): N 115.232 115.232 114.681 0.551 RESID 90 (T): HA 3.974 3.974 4.703 -0.729 RESID 90 (T): C 176.298 176.298 176.122 0.176 RESID 90 (T): CA 65.610 65.610 62.326 3.284 RESID 90 (T): CB 68.758 68.758 69.428 -0.670 RESID 90 (T): H 8.024 8.024 8.490 -0.466 RESID 91 (T): N 112.253 112.253 117.810 -5.557 RESID 91 (T): HA 4.290 4.290 4.147 0.143 RESID 91 (T): C 174.644 174.644 175.054 -0.410 RESID 91 (T): CA 61.288 61.288 64.910 -3.622 RESID 91 (T): CB 69.418 69.418 69.411 0.007 RESID 91 (T): H 8.013 8.013 8.199 -0.186 RESID 92 (K): N 121.833 121.833 118.658 3.175 RESID 92 (K): HA 4.459 4.459 4.711 -0.252 RESID 92 (K): CA 54.432 54.432 53.737 0.695 RESID 92 (K): CB 29.423 29.423 35.526 -6.103 RESID 92 (K): H 7.883 7.883 8.377 -0.494 RESID 93 (P): HA 4.211 4.211 4.688 -0.477 RESID 93 (P): C 176.775 176.775 175.302 1.473 RESID 93 (P): CA 63.385 63.385 62.932 0.453 RESID 93 (P): CB 32.214 32.214 30.806 1.408 RESID 94 (A): N 122.487 122.487 125.021 -2.534 RESID 94 (A): HA 4.865 4.865 4.998 -0.133 RESID 94 (A): C 175.790 175.790 175.158 0.632 RESID 94 (A): CA 51.011 51.011 50.789 0.222 RESID 94 (A): CB 22.840 22.840 22.781 0.059 RESID 94 (A): H 8.072 8.072 7.900 0.172 RESID 95 (I): N 120.526 120.526 121.431 -0.905 RESID 95 (I): HA 4.291 4.291 4.418 -0.127 RESID 95 (I): C 175.063 175.063 175.476 -0.413 RESID 95 (I): CA 60.430 60.430 60.324 0.106 RESID 95 (I): CB 40.656 40.656 39.085 1.571 RESID 95 (I): H 8.099 8.099 8.230 -0.131 RESID 96 (I): N 126.053 126.053 128.086 -2.033 RESID 96 (I): HA 4.954 4.954 4.386 0.568 RESID 96 (I): C 175.609 175.609 175.176 0.433 RESID 96 (I): CA 60.290 60.290 59.976 0.314 RESID 96 (I): CB 39.899 39.899 37.194 2.705 RESID 96 (I): H 9.393 9.393 8.729 0.664 RESID 97 (F): N 120.455 120.455 126.265 -5.810 RESID 97 (F): HA 6.017 6.017 5.052 0.965 RESID 97 (F): C 177.044 177.044 174.658 2.386 RESID 97 (F): CA 55.769 55.769 56.599 -0.830 RESID 97 (F): CB 43.686 43.686 43.238 0.448 RESID 97 (F): H 8.626 8.626 9.089 -0.463 RESID 98 (R): N 117.253 117.253 122.920 -5.667 RESID 98 (R): HA 5.441 5.441 4.976 0.465 RESID 98 (R): C 176.125 176.125 174.568 1.557 RESID 98 (R): CA 54.963 54.963 54.884 0.079 RESID 98 (R): CB 35.621 35.621 33.231 2.390 RESID 98 (R): H 9.041 9.041 8.657 0.384 RESID 99 (I): N 120.894 120.894 122.864 -1.970 RESID 99 (I): HA 5.019 5.019 4.843 0.176 RESID 99 (I): C 174.486 174.486 173.873 0.613 RESID 99 (I): CA 60.934 60.934 59.896 1.038 RESID 99 (I): CB 41.415 41.415 41.681 -0.266 RESID 99 (I): H 8.499 8.499 8.361 0.138 RESID 100 (A): N 127.368 127.368 126.990 0.378 RESID 100 (A): HA 4.888 4.888 4.810 0.078 RESID 100 (A): C 175.044 175.044 175.084 -0.040 RESID 100 (A): CA 51.356 51.356 51.081 0.275 RESID 100 (A): CB 24.590 24.590 22.881 1.709 RESID 100 (A): H 8.779 8.779 8.733 0.046 RESID 101 (A): N 123.472 123.472 124.422 -0.950 RESID 101 (A): HA 5.118 5.118 2.875 2.243 RESID 101 (A): C 174.314 174.314 176.806 -2.492 RESID 101 (A): CA 50.568 50.568 51.560 -0.992 RESID 101 (A): CB 24.621 24.621 19.062 5.559 RESID 101 (A): H 9.955 9.955 8.618 1.337 RESID 102 (R): N 119.295 119.295 125.819 -6.524 RESID 102 (R): HA 4.591 4.591 4.157 0.434 RESID 102 (R): C 176.649 176.649 174.726 1.923 RESID 102 (R): CA 54.071 54.071 54.773 -0.702 RESID 102 (R): CB 33.170 33.170 29.008 4.162 RESID 102 (R): H 8.474 8.474 7.852 0.622 RESID 103 (N): N 124.198 124.198 122.112 2.086 RESID 103 (N): HA 5.454 5.454 5.322 0.132 RESID 103 (N): C 176.327 176.327 176.196 0.131 RESID 103 (N): CA 51.304 51.304 51.406 -0.102 RESID 103 (N): CB 39.659 39.659 41.724 -2.064 RESID 103 (N): H 7.816 7.816 7.850 -0.034 RESID 104 (E): N 115.270 115.270 120.997 -5.727 RESID 104 (E): HA 3.853 3.853 3.965 -0.112 RESID 104 (E): C 177.716 177.716 177.283 0.433 RESID 104 (E): CA 59.905 59.905 59.069 0.836 RESID 104 (E): CB 29.164 29.164 29.179 -0.015 RESID 104 (E): H 9.416 9.416 8.829 0.587 RESID 105 (K): N 116.576 116.576 116.125 0.451 RESID 105 (K): HA 4.262 4.262 4.188 0.074 RESID 105 (K): C 177.667 177.667 177.349 0.318 RESID 105 (K): CA 57.055 57.055 56.615 0.440 RESID 105 (K): CB 33.051 33.051 32.369 0.682 RESID 105 (K): H 7.737 7.737 8.066 -0.329 RESID 106 (G): N 104.067 104.067 106.799 -2.732 RESID 106 (G): C 172.796 172.796 174.640 -1.844 RESID 106 (G): CA 45.916 45.916 44.413 1.504 RESID 106 (G): H 7.906 7.906 7.798 0.108 RESID 107 (Y): N 117.296 117.296 122.904 -5.608 RESID 107 (Y): HA 4.749 4.749 4.586 0.163 RESID 107 (Y): C 178.772 178.772 176.503 2.269 RESID 107 (Y): CA 59.800 59.800 57.653 2.147 RESID 107 (Y): CB 40.566 40.566 35.945 4.621 RESID 107 (Y): H 8.378 8.378 8.526 -0.148 RESID 108 (G): N 107.379 107.379 109.244 -1.865 RESID 108 (G): CA 44.262 44.262 45.533 -1.271 RESID 108 (G): H 8.651 8.651 8.299 0.352 RESID 109 (P): CA 61.945 61.945 62.929 -0.984 RESID 110 (A): HA 4.871 4.871 4.820 0.051 RESID 110 (A): C 179.404 179.404 176.094 3.310 RESID 110 (A): CA 50.268 50.268 50.887 -0.619 RESID 110 (A): CB 20.115 20.115 22.018 -1.903 RESID 111 (T): N 118.432 118.432 114.418 4.014 RESID 111 (T): HA 4.396 4.396 4.306 0.090 RESID 111 (T): C 173.449 173.449 174.228 -0.779 RESID 111 (T): CA 61.721 61.721 61.187 0.534 RESID 111 (T): CB 69.967 69.967 69.675 0.292 RESID 111 (T): H 8.810 8.810 8.218 0.592 RESID 112 (Q): N 127.590 127.590 124.847 2.743 RESID 112 (Q): HA 5.337 5.337 4.815 0.522 RESID 112 (Q): C 175.442 175.442 174.432 1.010 RESID 112 (Q): CA 54.803 54.803 54.945 -0.142 RESID 112 (Q): CB 31.753 31.753 29.612 2.141 RESID 112 (Q): H 8.698 8.698 8.588 0.110 RESID 113 (V): N 123.646 123.646 125.556 -1.910 RESID 113 (V): HA 4.574 4.574 4.361 0.213 RESID 113 (V): C 173.891 173.891 174.119 -0.228 RESID 113 (V): CA 60.284 60.284 61.007 -0.723 RESID 113 (V): CB 36.064 36.064 35.048 1.016 RESID 113 (V): H 9.101 9.101 8.813 0.288 RESID 114 (R): N 122.944 122.944 121.201 1.743 RESID 114 (R): HA 4.933 4.933 5.062 -0.129 RESID 114 (R): C 175.683 175.683 175.128 0.555 RESID 114 (R): CA 54.749 54.749 54.690 0.059 RESID 114 (R): CB 32.053 32.053 32.415 -0.362 RESID 114 (R): H 8.434 8.434 8.333 0.101 RESID 115 (W): N 126.067 126.067 128.715 -2.648 RESID 115 (W): HA 5.257 5.257 5.006 0.251 RESID 115 (W): CA 54.521 54.521 54.514 0.007 RESID 115 (W): CB 30.048 30.048 28.666 1.382 RESID 115 (W): H 9.944 9.944 9.258 0.686 RESID 116 (L): N 130.031 130.031 126.844 3.187 RESID 116 (L): HA 4.263 4.263 4.111 0.152 RESID 116 (L): CA 55.697 55.697 56.627 -0.930 RESID 116 (L): CB 41.727 41.727 41.566 0.162 RESID 116 (L): H 8.722 8.722 7.725 0.997 RESID 117 (Q): N 124.737 124.737 117.313 7.424 RESID 117 (Q): HA 4.048 4.048 4.056 -0.008 RESID 117 (Q): CA 57.436 57.436 56.787 0.649 RESID 117 (Q): CB 31.668 31.668 28.848 2.820 RESID 117 (Q): H 7.453 7.453 7.925 -0.472 RESID 118 (E): N 118.531 118.531 118.102 0.429 RESID 118 (E): HA 3.395 3.395 4.178 -0.783 RESID 118 (E): CA 54.682 54.682 55.108 -0.426 RESID 118 (E): CB 29.372 29.372 31.156 -1.784 RESID 118 (E): H 7.891 7.891 7.153 0.738 RESID 119 (T): N 121.831 121.831 118.907 2.924 RESID 119 (T): HA 4.267 4.267 4.524 -0.257 RESID 119 (T): CA 55.604 55.604 61.604 -6.000 RESID 119 (T): CB 69.285 69.285 70.996 -1.711 RESID 119 (T): H 7.892 7.892 8.137 -0.245 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.966 ----- ----- RESID 8 (G): -9.650 ----- ----- -0.759 ----- -0.552 RESID 9 (A): 0.552 0.190 ----- -1.105 -1.327 0.105 RESID 10 (P): ----- -0.403 ----- 0.328 0.790 ----- RESID 11 (C): -3.752 0.326 -1.951 -1.208 0.902 -0.137 RESID 12 (A): -1.371 -0.161 -0.860 -0.876 0.176 -0.132 RESID 13 (I): -2.009 0.324 1.388 -0.107 -0.309 0.045 RESID 14 (K): -0.623 0.156 0.207 -0.354 2.048 0.981 RESID 15 (I): -0.937 0.501 1.536 0.484 -0.051 -0.160 RESID 16 (S): 0.306 -0.496 0.292 -0.353 -0.519 0.761 RESID 17 (K): 2.590 -0.029 0.204 2.170 0.695 0.427 RESID 18 (S): 5.277 0.038 ----- 2.594 0.436 0.413 RESID 19 (P): ----- 0.026 -0.296 0.318 0.202 ----- RESID 20 (D): -8.370 0.121 0.534 0.103 1.006 0.017 RESID 21 (G): 0.267 ----- -0.473 0.940 ----- -0.023 RESID 22 (A): -1.520 -0.045 1.154 -0.266 0.276 0.905 RESID 23 (H): 2.414 0.264 -0.417 -0.122 -1.537 0.941 RESID 24 (L): 4.782 0.926 0.418 1.268 5.044 0.796 RESID 25 (T): -0.388 0.479 0.091 0.943 0.644 0.680 RESID 26 (W): -2.038 -0.316 -1.583 1.708 -1.189 0.467 RESID 27 (E): -5.446 0.286 ----- -2.002 1.091 0.269 RESID 28 (P): ----- -0.413 ----- 4.077 0.762 ----- RESID 29 (P): ----- -0.303 ----- -1.360 0.952 ----- RESID 30 (S): -9.520 -0.764 ----- -1.525 1.059 -0.503 RESID 31 (V): -5.014 -0.289 ----- -0.577 0.334 0.291 RESID 32 (T): 6.570 -0.431 ----- -0.377 -8.399 0.002 RESID 33 (S): -1.205 -0.194 -0.446 1.519 -0.067 -0.322 RESID 34 (G): -3.848 ----- 0.565 -0.460 ----- 0.314 RESID 35 (K): -0.702 -0.215 0.822 0.443 2.075 0.333 RESID 36 (I): -4.793 0.021 0.955 -2.893 -3.523 -0.304 RESID 37 (I): 1.944 -0.404 0.285 -0.063 -0.152 -0.547 RESID 38 (E): -0.756 -0.539 -2.134 -0.331 1.214 -0.404 RESID 39 (Y): 0.293 0.649 2.317 -0.654 -0.076 0.128 RESID 40 (S): -0.987 0.857 0.961 2.357 3.338 0.061 RESID 41 (V): -1.138 0.057 0.998 -0.762 -0.712 0.176 RESID 42 (Y): 1.435 0.330 0.638 -0.645 0.914 0.487 RESID 43 (L): -1.464 0.823 1.487 1.285 2.264 0.683 RESID 44 (A): -0.974 -0.115 1.785 -0.583 -0.544 0.711 RESID 45 (I): 2.779 -0.222 -0.214 0.409 0.389 0.734 RESID 46 (Q): 0.967 -0.258 1.128 0.127 1.858 -0.629 RESID 47 (S): 1.419 -0.327 1.951 0.027 -0.688 0.735 RESID 48 (S): 1.219 -0.300 ----- 0.280 -0.639 -0.349 RESID 49 (Q): 0.084 -0.300 1.820 0.143 -1.078 0.149 RESID 50 (A): 1.119 -0.075 2.021 0.046 0.209 -0.101 RESID 51 (S): -1.711 -0.195 1.875 -5.368 -1.883 -0.153 RESID 52 (G): -3.568 ----- 1.578 0.189 ----- 0.022 RESID 53 (E): -4.267 0.210 ----- -0.592 -0.081 -0.323 RESID 54 (P): ----- -0.047 2.181 1.519 1.877 ----- RESID 55 (K): 2.119 0.269 1.798 -0.620 3.567 0.225 RESID 56 (S): 0.915 0.766 0.682 -0.099 -0.908 -0.779 RESID 57 (S): 5.023 -0.114 0.646 0.121 -0.509 -0.493 RESID 58 (T): -2.783 -0.199 ----- 0.264 -0.881 0.056 RESID 59 (P): ----- -0.239 2.037 -0.544 0.289 ----- RESID 60 (A): -0.996 -0.184 2.624 0.949 -1.153 0.248 RESID 61 (Q): -3.811 -0.230 1.555 -0.292 1.325 -0.454 RESID 62 (L): 1.220 -0.273 1.640 1.103 -0.927 -0.044 RESID 63 (A): 1.395 -0.028 0.459 -0.498 0.325 0.531 RESID 64 (F): -4.354 0.045 1.286 3.130 0.398 -0.029 RESID 65 (M): -0.278 0.005 ----- -0.411 0.672 0.113 RESID 66 (R): -8.899 -0.178 0.063 1.746 2.434 -1.425 RESID 67 (V): -4.141 0.804 -0.059 -3.368 1.416 0.892 RESID 68 (Y): -1.185 0.126 -1.122 0.200 4.959 0.062 RESID 69 (C): 2.431 0.387 -0.216 -1.327 0.322 -0.868 RESID 70 (G): 4.579 ----- ----- 1.452 ----- 0.784 RESID 71 (P): ----- -0.084 ----- ----- -0.056 ----- RESID 72 (S): -0.865 -0.105 ----- 0.071 -0.730 -0.724 RESID 73 (P): ----- -0.145 ----- 0.327 0.516 ----- RESID 74 (S): -3.631 -0.013 ----- -1.751 2.442 -1.361 RESID 75 (C): 2.746 -0.597 -1.278 2.016 -0.925 -2.541 RESID 76 (L): -6.409 0.163 2.138 -0.846 0.898 -0.097 RESID 77 (V): 1.534 -0.077 0.579 0.010 -1.293 0.651 RESID 78 (Q): -1.214 0.228 1.186 0.045 1.185 0.148 RESID 79 (S): -4.747 -0.056 0.856 0.832 0.021 -0.680 RESID 80 (S): -3.297 -0.056 2.581 0.879 -0.661 -0.147 RESID 81 (S): 0.997 -0.055 0.431 0.794 -0.965 -0.626 RESID 82 (L): -3.540 -0.218 -0.425 -0.259 0.742 0.073 RESID 83 (S): -3.025 0.027 -0.454 0.002 0.171 -0.960 RESID 84 (N): -0.820 0.235 0.713 -0.706 1.115 -0.856 RESID 85 (A): -0.940 -0.214 1.117 1.533 0.095 0.492 RESID 86 (H): -4.894 -0.008 0.207 -0.481 -0.325 0.319 RESID 87 (I): -2.060 0.147 -1.218 -0.266 0.471 -0.122 RESID 88 (D): -2.125 0.019 1.209 -1.838 1.665 -0.037 RESID 89 (Y): -3.508 -0.380 1.558 1.456 -0.263 -0.357 RESID 90 (T): 0.551 -0.729 0.176 3.284 -0.670 -0.466 RESID 91 (T): -5.557 0.143 -0.410 -3.622 0.007 -0.186 RESID 92 (K): 3.175 -0.252 ----- 0.695 -6.103 -0.494 RESID 93 (P): ----- -0.477 1.473 0.453 1.408 ----- RESID 94 (A): -2.534 -0.133 0.632 0.222 0.059 0.172 RESID 95 (I): -0.905 -0.127 -0.413 0.106 1.571 -0.131 RESID 96 (I): -2.033 0.568 0.433 0.314 2.705 0.664 RESID 97 (F): -5.810 0.965 2.386 -0.830 0.448 -0.463 RESID 98 (R): -5.667 0.465 1.557 0.079 2.390 0.384 RESID 99 (I): -1.970 0.176 0.613 1.038 -0.266 0.138 RESID 100 (A): 0.378 0.078 -0.040 0.275 1.709 0.046 RESID 101 (A): -0.950 2.243 -2.492 -0.992 5.559 1.337 RESID 102 (R): -6.524 0.434 1.923 -0.702 4.162 0.622 RESID 103 (N): 2.086 0.132 0.131 -0.102 -2.064 -0.034 RESID 104 (E): -5.727 -0.112 0.433 0.836 -0.015 0.587 RESID 105 (K): 0.451 0.074 0.318 0.440 0.682 -0.329 RESID 106 (G): -2.732 ----- -1.844 1.504 ----- 0.108 RESID 107 (Y): -5.608 0.163 2.269 2.147 4.621 -0.148 RESID 108 (G): -1.865 ----- ----- -1.271 ----- 0.352 RESID 109 (P): ----- ----- ----- -0.984 ----- ----- RESID 110 (A): ----- 0.051 3.310 -0.619 -1.903 ----- RESID 111 (T): 4.014 0.090 -0.779 0.534 0.292 0.592 RESID 112 (Q): 2.743 0.522 1.010 -0.142 2.141 0.110 RESID 113 (V): -1.910 0.213 -0.228 -0.723 1.016 0.288 RESID 114 (R): 1.743 -0.129 0.555 0.059 -0.362 0.101 RESID 115 (W): -2.648 0.251 ----- 0.007 1.382 0.686 RESID 116 (L): 3.187 0.152 ----- -0.930 0.162 0.997 RESID 117 (Q): 7.424 -0.008 ----- 0.649 2.820 -0.472 RESID 118 (E): 0.429 -0.783 ----- -0.426 -1.784 0.738 RESID 119 (T): 2.924 -0.257 ----- -6.000 -1.711 -0.245 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 102 Average Difference: 1.102 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 105 Average Difference: -0.030 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 85 Average Difference: -0.617 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 5.727 ppm Count: 113 Average Difference: 0.519 +/- 5.729 ppm DATA CS_STAT_INFO CB RMS: 1.959 ppm Count: 105 Average Difference: -0.361 +/- 1.935 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 102 Average Difference: -0.031 +/- 0.588 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.699 -2.827 RESID 6 (F): HA 4.790 4.790 4.950 -0.160 RESID 6 (F): CA 56.026 56.026 54.068 1.958 RESID 6 (F): CB 38.260 38.260 39.222 -0.962 RESID 6 (F): H 7.818 7.818 8.182 -0.364 RESID 7 (P): CA 4.186 4.186 63.077 -58.891 RESID 8 (G): N 101.657 101.657 107.958 -6.301 RESID 8 (G): CA 44.176 44.176 44.704 -0.528 RESID 8 (G): H 7.927 7.927 7.470 0.457 RESID 9 (A): N 120.767 120.767 119.399 1.368 RESID 9 (A): HA 4.865 4.865 4.077 0.788 RESID 9 (A): CA 50.198 50.198 51.391 -1.193 RESID 9 (A): CB 18.937 18.937 17.467 1.470 RESID 9 (A): H 8.235 8.235 8.159 0.076 RESID 10 (P): HA 4.357 4.357 5.073 -0.716 RESID 10 (P): CA 63.312 63.312 62.445 0.867 RESID 10 (P): CB 32.811 32.811 32.761 0.050 RESID 11 (C): N 114.905 114.905 119.172 -4.267 RESID 11 (C): HA 4.938 4.938 4.899 0.039 RESID 11 (C): C 172.706 172.706 174.369 -1.663 RESID 11 (C): CA 56.838 56.838 57.503 -0.665 RESID 11 (C): CB 32.139 32.139 32.122 0.017 RESID 11 (C): H 8.084 8.084 8.124 -0.040 RESID 12 (A): N 120.844 120.844 122.034 -1.190 RESID 12 (A): HA 3.927 3.927 3.943 -0.016 RESID 12 (A): C 176.005 176.005 176.274 -0.269 RESID 12 (A): CA 52.764 52.764 52.832 -0.068 RESID 12 (A): CB 17.596 17.596 17.926 -0.330 RESID 12 (A): H 8.535 8.535 8.691 -0.156 RESID 13 (I): N 116.800 116.800 117.933 -1.133 RESID 13 (I): HA 4.453 4.453 4.335 0.118 RESID 13 (I): C 177.506 177.506 176.706 0.800 RESID 13 (I): CA 62.335 62.335 62.371 -0.036 RESID 13 (I): CB 37.868 37.868 38.549 -0.681 RESID 13 (I): H 7.802 7.802 7.691 0.111 RESID 14 (K): N 129.030 129.030 127.179 1.851 RESID 14 (K): HA 4.597 4.597 4.731 -0.134 RESID 14 (K): C 175.508 175.508 174.808 0.700 RESID 14 (K): CA 55.552 55.552 55.009 0.543 RESID 14 (K): CB 35.288 35.288 35.430 -0.142 RESID 14 (K): H 9.249 9.249 8.469 0.780 RESID 15 (I): N 121.333 121.333 122.381 -1.048 RESID 15 (I): HA 4.584 4.584 4.927 -0.343 RESID 15 (I): C 175.983 175.983 174.751 1.232 RESID 15 (I): CA 60.808 60.808 59.987 0.821 RESID 15 (I): CB 40.620 40.620 41.278 -0.658 RESID 15 (I): H 8.231 8.231 8.351 -0.120 RESID 16 (S): N 120.251 120.251 119.029 1.222 RESID 16 (S): HA 4.933 4.933 4.929 0.004 RESID 16 (S): C 173.725 173.725 172.797 0.928 RESID 16 (S): CA 56.656 56.656 56.556 0.100 RESID 16 (S): CB 65.750 65.750 65.522 0.228 RESID 16 (S): H 8.694 8.694 8.380 0.314 RESID 17 (K): N 124.155 124.155 121.451 2.704 RESID 17 (K): HA 4.660 4.660 4.400 0.260 RESID 17 (K): C 175.815 175.815 175.942 -0.127 RESID 17 (K): CA 57.275 57.275 56.867 0.409 RESID 17 (K): CB 34.566 34.566 33.906 0.660 RESID 17 (K): H 8.985 8.985 8.704 0.281 RESID 18 (S): N 121.663 121.663 115.291 6.372 RESID 18 (S): HA 5.076 5.076 5.023 0.053 RESID 18 (S): CA 56.676 56.676 55.850 0.826 RESID 18 (S): CB 64.993 64.993 64.224 0.769 RESID 18 (S): H 8.555 8.555 8.201 0.354 RESID 19 (P): HA 4.334 4.334 4.491 -0.157 RESID 19 (P): C 177.406 177.406 176.327 1.079 RESID 19 (P): CA 65.489 65.489 65.225 0.263 RESID 19 (P): CB 32.065 32.065 31.993 0.072 RESID 20 (D): N 110.573 110.573 117.789 -7.216 RESID 20 (D): HA 4.679 4.679 4.891 -0.212 RESID 20 (D): C 176.667 176.667 175.352 1.315 RESID 20 (D): CA 53.558 53.558 53.368 0.190 RESID 20 (D): CB 41.423 41.423 41.450 -0.027 RESID 20 (D): H 8.019 8.019 8.433 -0.414 RESID 21 (G): N 107.592 107.592 106.490 1.102 RESID 21 (G): C 172.365 172.365 171.957 0.408 RESID 21 (G): CA 45.730 45.730 45.233 0.497 RESID 21 (G): H 7.623 7.623 7.384 0.239 RESID 22 (A): N 123.764 123.764 122.253 1.511 RESID 22 (A): HA 4.787 4.787 4.868 -0.081 RESID 22 (A): C 175.801 175.801 175.157 0.644 RESID 22 (A): CA 50.779 50.779 50.738 0.041 RESID 22 (A): CB 21.134 21.134 22.184 -1.050 RESID 22 (A): H 8.704 8.704 7.786 0.918 RESID 23 (H): N 120.666 120.666 118.432 2.234 RESID 23 (H): HA 4.981 4.981 4.694 0.287 RESID 23 (H): C 174.199 174.199 173.755 0.444 RESID 23 (H): CA 54.267 54.267 56.347 -2.080 RESID 23 (H): CB 29.989 29.989 31.532 -1.542 RESID 23 (H): H 9.088 9.088 8.508 0.580 RESID 24 (L): N 127.467 127.467 125.892 1.575 RESID 24 (L): HA 5.180 5.180 4.879 0.301 RESID 24 (L): C 176.430 176.430 175.014 1.416 RESID 24 (L): CA 55.528 55.528 54.403 1.125 RESID 24 (L): CB 44.957 44.957 44.902 0.055 RESID 24 (L): H 8.702 8.702 8.396 0.306 RESID 25 (T): N 111.459 111.459 114.547 -3.088 RESID 25 (T): HA 4.186 4.186 3.982 0.204 RESID 25 (T): C 172.720 172.720 172.910 -0.190 RESID 25 (T): CA 60.798 60.798 60.175 0.623 RESID 25 (T): CB 72.021 72.021 71.389 0.632 RESID 25 (T): H 8.643 8.643 8.391 0.252 RESID 26 (W): N 117.073 117.073 117.378 -0.305 RESID 26 (W): HA 5.033 5.033 5.330 -0.297 RESID 26 (W): C 173.425 173.425 174.011 -0.586 RESID 26 (W): CA 56.687 56.687 55.790 0.897 RESID 26 (W): CB 30.157 30.157 31.555 -1.398 RESID 26 (W): H 7.301 7.301 7.409 -0.108 RESID 27 (E): N 115.563 115.563 119.835 -4.272 RESID 27 (E): HA 4.822 4.822 4.861 -0.039 RESID 27 (E): CA 52.889 52.889 53.253 -0.364 RESID 27 (E): CB 30.830 30.830 31.203 -0.373 RESID 27 (E): H 8.753 8.753 8.776 -0.023 RESID 28 (P): HA 4.339 4.339 4.875 -0.536 RESID 28 (P): CA 65.547 65.547 61.562 3.985 RESID 28 (P): CB 32.141 32.141 31.224 0.916 RESID 29 (P): HA 4.285 4.285 4.528 -0.243 RESID 29 (P): CA 61.980 61.980 62.937 -0.957 RESID 29 (P): CB 32.884 32.884 32.226 0.658 RESID 30 (S): N 110.838 110.838 118.356 -7.518 RESID 30 (S): HA 3.910 3.910 4.628 -0.718 RESID 30 (S): CA 56.967 56.967 58.457 -1.490 RESID 30 (S): CB 64.771 64.771 63.252 1.519 RESID 30 (S): H 8.317 8.317 8.754 -0.437 RESID 31 (V): N 114.209 114.209 121.434 -7.225 RESID 31 (V): HA 4.208 4.208 4.243 -0.035 RESID 31 (V): CA 61.780 61.780 63.391 -1.611 RESID 31 (V): CB 32.771 32.771 32.423 0.348 RESID 31 (V): H 8.320 8.320 8.210 0.110 RESID 32 (T): N 119.600 119.600 110.311 9.289 RESID 32 (T): HA 4.179 4.179 4.538 -0.359 RESID 32 (T): CA 60.465 60.465 60.776 -0.311 RESID 32 (T): CB 63.211 63.211 71.020 -7.809 RESID 32 (T): H 7.828 7.828 7.585 0.243 RESID 33 (S): N 115.967 115.967 117.002 -1.035 RESID 33 (S): HA 4.179 4.179 4.207 -0.028 RESID 33 (S): C 174.332 174.332 175.693 -1.361 RESID 33 (S): CA 60.428 60.428 59.486 0.942 RESID 33 (S): CB 62.209 62.209 63.040 -0.831 RESID 33 (S): H 8.292 8.292 8.406 -0.114 RESID 34 (G): N 106.879 106.879 110.758 -3.879 RESID 34 (G): C 173.709 173.709 173.044 0.665 RESID 34 (G): CA 44.371 44.371 44.712 -0.341 RESID 34 (G): H 7.848 7.848 8.237 -0.389 RESID 35 (K): N 122.205 122.205 120.389 1.816 RESID 35 (K): HA 4.310 4.310 4.472 -0.162 RESID 35 (K): C 176.262 176.262 175.090 1.172 RESID 35 (K): CA 55.671 55.671 55.607 0.064 RESID 35 (K): CB 34.247 34.247 33.787 0.460 RESID 35 (K): H 8.628 8.628 8.183 0.445 RESID 36 (I): N 120.178 120.178 123.429 -3.251 RESID 36 (I): HA 4.121 4.121 4.210 -0.089 RESID 36 (I): C 177.751 177.751 176.830 0.921 RESID 36 (I): CA 58.921 58.921 61.070 -2.149 RESID 36 (I): CB 35.312 35.312 39.148 -3.836 RESID 36 (I): H 8.344 8.344 8.469 -0.125 RESID 37 (I): N 122.285 122.285 121.033 1.252 RESID 37 (I): HA 4.217 4.217 4.542 -0.325 RESID 37 (I): C 176.085 176.085 176.094 -0.009 RESID 37 (I): CA 60.942 60.942 61.506 -0.564 RESID 37 (I): CB 39.799 39.799 40.227 -0.428 RESID 37 (I): H 8.460 8.460 8.856 -0.396 RESID 38 (E): N 116.489 116.489 118.141 -1.652 RESID 38 (E): HA 4.169 4.169 4.667 -0.498 RESID 38 (E): C 171.864 171.864 174.090 -2.226 RESID 38 (E): CA 55.976 55.976 55.619 0.357 RESID 38 (E): CB 34.480 34.480 33.497 0.983 RESID 38 (E): H 7.143 7.143 7.528 -0.385 RESID 39 (Y): N 118.418 118.418 117.898 0.520 RESID 39 (Y): HA 5.695 5.695 5.263 0.432 RESID 39 (Y): C 176.190 176.190 174.639 1.551 RESID 39 (Y): CA 56.911 56.911 57.272 -0.361 RESID 39 (Y): CB 43.736 43.736 42.876 0.860 RESID 39 (Y): H 8.860 8.860 8.590 0.270 RESID 40 (S): N 111.613 111.613 114.905 -3.292 RESID 40 (S): HA 5.497 5.497 4.068 1.429 RESID 40 (S): C 172.888 172.888 171.815 1.073 RESID 40 (S): CA 58.729 58.729 56.278 2.451 RESID 40 (S): CB 69.596 69.596 65.495 4.101 RESID 40 (S): H 8.705 8.705 9.011 -0.306 RESID 41 (V): N 119.202 119.202 122.541 -3.339 RESID 41 (V): HA 4.836 4.836 5.060 -0.224 RESID 41 (V): C 175.106 175.106 174.645 0.461 RESID 41 (V): CA 60.666 60.666 60.471 0.195 RESID 41 (V): CB 34.691 34.691 35.500 -0.809 RESID 41 (V): H 8.428 8.428 8.155 0.273 RESID 42 (Y): N 124.792 124.792 122.225 2.567 RESID 42 (Y): HA 5.496 5.496 5.430 0.066 RESID 42 (Y): C 174.659 174.659 174.087 0.572 RESID 42 (Y): CA 55.760 55.760 56.274 -0.514 RESID 42 (Y): CB 42.396 42.396 42.417 -0.021 RESID 42 (Y): H 9.773 9.773 9.182 0.591 RESID 43 (L): N 123.210 123.210 121.912 1.298 RESID 43 (L): HA 5.253 5.253 4.954 0.299 RESID 43 (L): C 176.296 176.296 175.334 0.962 RESID 43 (L): CA 53.346 53.346 52.605 0.741 RESID 43 (L): CB 48.549 48.549 46.825 1.724 RESID 43 (L): H 9.368 9.368 9.107 0.261 RESID 44 (A): N 127.556 127.556 127.348 0.208 RESID 44 (A): HA 4.324 4.324 5.012 -0.688 RESID 44 (A): C 178.318 178.318 177.290 1.028 RESID 44 (A): CA 51.744 51.744 52.793 -1.049 RESID 44 (A): CB 18.649 18.649 19.351 -0.702 RESID 44 (A): H 8.366 8.366 8.204 0.162 RESID 45 (I): N 119.672 119.672 118.529 1.143 RESID 45 (I): HA 4.743 4.743 5.205 -0.463 RESID 45 (I): C 175.937 175.937 176.538 -0.601 RESID 45 (I): CA 60.120 60.120 59.683 0.437 RESID 45 (I): CB 41.789 41.789 41.174 0.615 RESID 45 (I): H 8.599 8.599 7.747 0.852 RESID 46 (Q): N 120.248 120.248 119.441 0.807 RESID 46 (Q): HA 4.407 4.407 4.443 -0.036 RESID 46 (Q): C 176.355 176.355 175.305 1.050 RESID 46 (Q): CA 55.814 55.814 57.219 -1.405 RESID 46 (Q): CB 29.840 29.840 27.754 2.086 RESID 46 (Q): H 8.207 8.207 8.775 -0.568 RESID 47 (S): N 117.541 117.541 115.268 2.273 RESID 47 (S): HA 4.445 4.445 4.608 -0.163 RESID 47 (S): C 175.100 175.100 173.008 2.092 RESID 47 (S): CA 57.957 57.957 57.461 0.496 RESID 47 (S): CB 64.188 64.188 64.200 -0.012 RESID 47 (S): H 8.316 8.316 7.394 0.922 RESID 48 (S): N 116.421 116.421 121.148 -4.727 RESID 48 (S): HA 4.446 4.446 4.625 -0.179 RESID 48 (S): CA 58.395 58.395 57.867 0.528 RESID 48 (S): CB 63.932 63.932 63.477 0.455 RESID 48 (S): H 8.096 8.096 8.483 -0.387 RESID 49 (Q): N 120.755 120.755 123.544 -2.789 RESID 49 (Q): HA 4.311 4.311 4.597 -0.286 RESID 49 (Q): C 176.420 176.420 173.881 2.539 RESID 49 (Q): CA 55.842 55.842 55.723 0.119 RESID 49 (Q): CB 29.751 29.751 32.182 -2.431 RESID 49 (Q): H 8.308 8.308 8.502 -0.194 RESID 50 (A): N 124.199 124.199 123.965 0.234 RESID 50 (A): HA 4.312 4.312 4.733 -0.421 RESID 50 (A): C 178.375 178.375 176.275 2.100 RESID 50 (A): CA 52.620 52.620 52.093 0.527 RESID 50 (A): CB 19.453 19.453 20.396 -0.943 RESID 50 (A): H 8.219 8.219 8.340 -0.121 RESID 51 (S): N 113.652 113.652 113.953 -0.301 RESID 51 (S): HA 4.307 4.307 4.854 -0.547 RESID 51 (S): C 175.739 175.739 174.738 1.001 RESID 51 (S): CA 52.695 52.695 59.276 -6.581 RESID 51 (S): CB 62.104 62.104 64.063 -1.959 RESID 51 (S): H 8.148 8.148 9.234 -1.086 RESID 52 (G): N 109.442 109.442 110.343 -0.901 RESID 52 (G): C 174.511 174.511 173.687 0.824 RESID 52 (G): CA 45.398 45.398 44.543 0.855 RESID 52 (G): H 8.267 8.267 7.708 0.559 RESID 53 (E): N 120.137 120.137 121.901 -1.764 RESID 53 (E): HA 4.553 4.553 4.365 0.188 RESID 53 (E): CA 54.055 54.055 55.767 -1.712 RESID 53 (E): CB 29.844 29.844 30.059 -0.215 RESID 53 (E): H 7.951 7.951 8.265 -0.314 RESID 54 (P): HA 4.365 4.365 4.458 -0.093 RESID 54 (P): C 177.830 177.830 175.939 1.891 RESID 54 (P): CA 63.710 63.710 63.319 0.390 RESID 54 (P): CB 32.712 32.712 30.390 2.321 RESID 55 (K): N 119.406 119.406 118.916 0.490 RESID 55 (K): HA 4.265 4.265 3.918 0.347 RESID 55 (K): C 177.347 177.347 175.756 1.591 RESID 55 (K): CA 56.697 56.697 57.237 -0.540 RESID 55 (K): CB 33.246 33.246 29.738 3.508 RESID 55 (K): H 8.315 8.315 8.229 0.086 RESID 56 (S): N 114.624 114.624 113.887 0.737 RESID 56 (S): HA 4.564 4.564 4.404 0.160 RESID 56 (S): C 175.285 175.285 174.866 0.419 RESID 56 (S): CA 60.090 60.090 58.255 1.835 RESID 56 (S): CB 63.305 63.305 63.821 -0.515 RESID 56 (S): H 8.090 8.090 8.154 -0.064 RESID 57 (S): N 116.016 116.016 115.516 0.500 RESID 57 (S): HA 4.455 4.455 4.212 0.243 RESID 57 (S): C 174.988 174.988 173.744 1.244 RESID 57 (S): CA 58.332 58.332 59.248 -0.916 RESID 57 (S): CB 63.876 63.876 62.445 1.431 RESID 57 (S): H 8.224 8.224 8.267 -0.043 RESID 58 (T): N 116.090 116.090 108.913 7.177 RESID 58 (T): HA 4.602 4.602 4.092 0.510 RESID 58 (T): CA 59.935 59.935 62.431 -2.496 RESID 58 (T): CB 69.773 69.773 67.492 2.281 RESID 58 (T): H 7.939 7.939 8.405 -0.466 RESID 59 (P): HA 4.281 4.281 4.407 -0.126 RESID 59 (P): C 177.272 177.272 176.756 0.516 RESID 59 (P): CA 62.076 62.076 62.710 -0.634 RESID 59 (P): CB 32.778 32.778 30.276 2.502 RESID 60 (A): N 122.319 122.319 128.460 -6.141 RESID 60 (A): HA 4.219 4.219 4.034 0.185 RESID 60 (A): C 178.277 178.277 176.399 1.878 RESID 60 (A): CA 52.500 52.500 52.588 -0.088 RESID 60 (A): CB 19.459 19.459 18.514 0.945 RESID 60 (A): H 8.156 8.156 7.968 0.188 RESID 61 (Q): N 117.680 117.680 120.220 -2.540 RESID 61 (Q): HA 4.278 4.278 4.350 -0.072 RESID 61 (Q): C 176.148 176.148 174.598 1.550 RESID 61 (Q): CA 55.525 55.525 55.993 -0.468 RESID 61 (Q): CB 30.044 30.044 29.593 0.451 RESID 61 (Q): H 8.016 8.016 8.343 -0.327 RESID 62 (L): N 121.805 121.805 116.698 5.107 RESID 62 (L): HA 4.129 4.129 4.440 -0.311 RESID 62 (L): C 176.202 176.202 174.482 1.720 RESID 62 (L): CA 54.574 54.574 52.865 1.709 RESID 62 (L): CB 43.290 43.290 43.471 -0.181 RESID 62 (L): H 7.968 7.968 8.144 -0.176 RESID 63 (A): N 124.947 124.947 121.950 2.997 RESID 63 (A): HA 4.496 4.496 4.466 0.030 RESID 63 (A): C 176.252 176.252 175.375 0.877 RESID 63 (A): CA 50.798 50.798 51.188 -0.390 RESID 63 (A): CB 20.646 20.646 18.637 2.009 RESID 63 (A): H 8.434 8.434 7.361 1.073 RESID 64 (F): N 117.099 117.099 120.342 -3.243 RESID 64 (F): HA 5.084 5.084 4.964 0.120 RESID 64 (F): C 176.403 176.403 174.934 1.469 RESID 64 (F): CA 57.733 57.733 55.970 1.763 RESID 64 (F): CB 42.810 42.810 42.271 0.539 RESID 64 (F): H 8.446 8.446 7.916 0.530 RESID 65 (M): N 120.470 120.470 122.756 -2.286 RESID 65 (M): HA 4.902 4.902 4.878 0.024 RESID 65 (M): CA 53.984 53.984 55.216 -1.232 RESID 65 (M): CB 36.825 36.825 35.987 0.838 RESID 65 (M): H 9.050 9.050 9.079 -0.029 RESID 66 (R): N 120.685 120.685 127.087 -6.402 RESID 66 (R): HA 4.143 4.143 4.062 0.081 RESID 66 (R): C 176.916 176.916 174.746 2.170 RESID 66 (R): CA 57.962 57.962 56.222 1.740 RESID 66 (R): CB 31.072 31.072 27.984 3.088 RESID 66 (R): H 7.540 7.540 8.715 -1.175 RESID 67 (V): N 117.677 117.677 122.051 -4.374 RESID 67 (V): HA 4.714 4.714 3.857 0.857 RESID 67 (V): C 175.777 175.777 175.466 0.311 RESID 67 (V): CA 60.919 60.919 64.160 -3.241 RESID 67 (V): CB 33.414 33.414 32.409 1.005 RESID 67 (V): H 8.859 8.859 7.913 0.946 RESID 68 (Y): N 120.707 120.707 119.505 1.202 RESID 68 (Y): HA 4.777 4.777 4.339 0.438 RESID 68 (Y): C 173.712 173.712 175.733 -2.021 RESID 68 (Y): CA 58.305 58.305 58.986 -0.681 RESID 68 (Y): CB 43.056 43.056 38.819 4.237 RESID 68 (Y): H 7.539 7.539 7.566 -0.027 RESID 69 (C): N 127.927 127.927 126.313 1.614 RESID 69 (C): HA 5.069 5.069 4.406 0.663 RESID 69 (C): C 174.094 174.094 173.071 1.023 RESID 69 (C): CA 57.190 57.190 58.875 -1.685 RESID 69 (C): CB 27.990 27.990 27.496 0.494 RESID 69 (C): H 7.601 7.601 8.447 -0.846 RESID 70 (G): N 114.822 114.822 109.192 5.630 RESID 70 (G): CA 46.146 46.146 43.786 2.360 RESID 70 (G): H 8.336 8.336 6.869 1.467 RESID 71 (P): HA 4.548 4.548 4.503 0.045 RESID 71 (P): CB 32.664 32.664 32.622 0.042 RESID 72 (S): N 112.451 112.451 116.971 -4.520 RESID 72 (S): HA 4.850 4.850 4.711 0.139 RESID 72 (S): CA 56.874 56.874 56.416 0.458 RESID 72 (S): CB 63.248 63.248 63.708 -0.460 RESID 72 (S): H 7.327 7.327 7.737 -0.410 RESID 73 (P): HA 4.193 4.193 4.670 -0.477 RESID 73 (P): CA 63.555 63.555 64.179 -0.624 RESID 73 (P): CB 32.236 32.236 32.069 0.167 RESID 74 (S): N 111.450 111.450 116.756 -5.306 RESID 74 (S): HA 3.907 3.907 3.521 0.386 RESID 74 (S): CA 56.710 56.710 57.475 -0.765 RESID 74 (S): CB 64.647 64.647 61.303 3.344 RESID 74 (S): H 6.909 6.909 8.057 -1.148 RESID 75 (C): N 124.103 124.103 121.092 3.011 RESID 75 (C): HA 3.559 3.559 4.400 -0.841 RESID 75 (C): C 171.568 171.568 173.773 -2.205 RESID 75 (C): CA 62.200 62.200 58.592 3.608 RESID 75 (C): CB 26.251 26.251 28.950 -2.699 RESID 75 (C): H 6.017 6.017 8.023 -2.006 RESID 76 (L): N 121.191 121.191 117.955 3.236 RESID 76 (L): HA 4.823 4.823 5.038 -0.215 RESID 76 (L): C 176.786 176.786 175.131 1.655 RESID 76 (L): CA 53.365 53.365 53.651 -0.285 RESID 76 (L): CB 44.226 44.226 44.039 0.187 RESID 76 (L): H 8.015 8.015 7.801 0.214 RESID 77 (V): N 126.347 126.347 118.142 8.205 RESID 77 (V): HA 4.252 4.252 4.492 -0.240 RESID 77 (V): C 175.529 175.529 175.011 0.518 RESID 77 (V): CA 61.651 61.651 60.892 0.759 RESID 77 (V): CB 32.676 32.676 35.526 -2.850 RESID 77 (V): H 9.084 9.084 8.394 0.690 RESID 78 (Q): N 124.566 124.566 122.996 1.570 RESID 78 (Q): HA 4.515 4.515 4.651 -0.136 RESID 78 (Q): C 178.805 178.805 177.007 1.798 RESID 78 (Q): CA 56.916 56.916 54.471 2.445 RESID 78 (Q): CB 30.398 30.398 29.786 0.612 RESID 78 (Q): H 8.908 8.908 8.696 0.212 RESID 79 (S): N 116.974 116.974 117.064 -0.090 RESID 79 (S): HA 4.087 4.087 4.050 0.037 RESID 79 (S): C 177.179 177.179 176.246 0.933 RESID 79 (S): CA 62.454 62.454 62.094 0.360 RESID 79 (S): CB 62.787 62.787 62.862 -0.075 RESID 79 (S): H 8.458 8.458 9.061 -0.603 RESID 80 (S): N 114.734 114.734 117.159 -2.425 RESID 80 (S): HA 4.211 4.211 4.274 -0.063 RESID 80 (S): C 177.853 177.853 175.945 1.908 RESID 80 (S): CA 61.190 61.190 61.462 -0.272 RESID 80 (S): CB 62.358 62.358 62.631 -0.273 RESID 80 (S): H 8.537 8.537 8.673 -0.136 RESID 81 (S): N 117.137 117.137 116.755 0.382 RESID 81 (S): HA 4.455 4.455 4.334 0.121 RESID 81 (S): C 175.702 175.702 176.684 -0.982 RESID 81 (S): CA 61.433 61.433 61.474 -0.041 RESID 81 (S): CB 63.130 63.130 63.047 0.083 RESID 81 (S): H 7.514 7.514 8.091 -0.577 RESID 82 (L): N 117.548 117.548 124.183 -6.635 RESID 82 (L): HA 4.033 4.033 4.069 -0.036 RESID 82 (L): C 179.445 179.445 178.957 0.488 RESID 82 (L): CA 56.702 56.702 58.038 -1.336 RESID 82 (L): CB 41.788 41.788 41.944 -0.156 RESID 82 (L): H 7.629 7.629 8.132 -0.503 RESID 83 (S): N 113.258 113.258 114.032 -0.774 RESID 83 (S): HA 4.214 4.214 4.331 -0.117 RESID 83 (S): C 175.256 175.256 174.758 0.498 RESID 83 (S): CA 61.192 61.192 60.347 0.845 RESID 83 (S): CB 63.544 63.544 63.016 0.528 RESID 83 (S): H 7.805 7.805 8.660 -0.855 RESID 84 (N): N 116.565 116.565 117.830 -1.265 RESID 84 (N): HA 4.922 4.922 4.882 0.040 RESID 84 (N): C 175.063 175.063 173.454 1.609 RESID 84 (N): CA 52.672 52.672 53.321 -0.649 RESID 84 (N): CB 39.691 39.691 40.721 -1.030 RESID 84 (N): H 7.612 7.612 7.732 -0.120 RESID 85 (A): N 119.819 119.819 122.841 -3.022 RESID 85 (A): HA 4.249 4.249 4.566 -0.317 RESID 85 (A): C 178.113 178.113 177.386 0.727 RESID 85 (A): CA 53.065 53.065 51.913 1.152 RESID 85 (A): CB 19.820 19.820 18.896 0.924 RESID 85 (A): H 7.558 7.558 7.507 0.051 RESID 86 (H): N 118.388 118.388 125.372 -6.984 RESID 86 (H): HA 4.405 4.405 4.469 -0.064 RESID 86 (H): C 175.333 175.333 174.768 0.565 RESID 86 (H): CA 55.619 55.619 57.327 -1.708 RESID 86 (H): CB 29.198 29.198 31.179 -1.981 RESID 86 (H): H 8.280 8.280 8.426 -0.146 RESID 87 (I): N 126.618 126.618 125.270 1.348 RESID 87 (I): HA 4.055 4.055 4.648 -0.593 RESID 87 (I): C 174.718 174.718 176.212 -1.494 RESID 87 (I): CA 59.427 59.427 58.448 0.979 RESID 87 (I): CB 37.442 37.442 38.790 -1.348 RESID 87 (I): H 7.873 7.873 8.247 -0.374 RESID 88 (D): N 124.684 124.684 125.691 -1.007 RESID 88 (D): HA 4.512 4.512 4.621 -0.109 RESID 88 (D): C 176.506 176.506 175.504 1.002 RESID 88 (D): CA 53.237 53.237 54.413 -1.177 RESID 88 (D): CB 43.761 43.761 42.403 1.358 RESID 88 (D): H 8.572 8.572 8.793 -0.221 RESID 89 (Y): N 122.959 122.959 124.547 -1.588 RESID 89 (Y): HA 4.379 4.379 4.790 -0.411 RESID 89 (Y): C 176.631 176.631 176.303 0.328 RESID 89 (Y): CA 58.629 58.629 57.933 0.696 RESID 89 (Y): CB 38.462 38.462 39.519 -1.057 RESID 89 (Y): H 8.533 8.533 8.656 -0.123 RESID 90 (T): N 115.232 115.232 117.397 -2.165 RESID 90 (T): HA 3.974 3.974 4.191 -0.217 RESID 90 (T): C 176.298 176.298 175.363 0.935 RESID 90 (T): CA 65.610 65.610 65.349 0.261 RESID 90 (T): CB 68.758 68.758 69.201 -0.443 RESID 90 (T): H 8.024 8.024 9.077 -1.053 RESID 91 (T): N 112.253 112.253 112.740 -0.487 RESID 91 (T): HA 4.290 4.290 4.421 -0.131 RESID 91 (T): C 174.644 174.644 173.835 0.809 RESID 91 (T): CA 61.288 61.288 62.711 -1.423 RESID 91 (T): CB 69.418 69.418 71.064 -1.646 RESID 91 (T): H 8.013 8.013 7.856 0.157 RESID 92 (K): N 121.833 121.833 121.707 0.126 RESID 92 (K): HA 4.459 4.459 4.720 -0.261 RESID 92 (K): CA 54.432 54.432 53.470 0.962 RESID 92 (K): CB 29.423 29.423 35.605 -6.182 RESID 92 (K): H 7.883 7.883 8.033 -0.150 RESID 93 (P): HA 4.211 4.211 4.608 -0.397 RESID 93 (P): C 176.775 176.775 175.345 1.430 RESID 93 (P): CA 63.385 63.385 62.692 0.693 RESID 93 (P): CB 32.214 32.214 30.972 1.242 RESID 94 (A): N 122.487 122.487 124.708 -2.221 RESID 94 (A): HA 4.865 4.865 4.822 0.043 RESID 94 (A): C 175.790 175.790 175.186 0.604 RESID 94 (A): CA 51.011 51.011 50.485 0.526 RESID 94 (A): CB 22.840 22.840 22.585 0.255 RESID 94 (A): H 8.072 8.072 7.741 0.331 RESID 95 (I): N 120.526 120.526 120.398 0.128 RESID 95 (I): HA 4.291 4.291 4.892 -0.601 RESID 95 (I): C 175.063 175.063 175.319 -0.256 RESID 95 (I): CA 60.430 60.430 60.138 0.292 RESID 95 (I): CB 40.656 40.656 40.801 -0.145 RESID 95 (I): H 8.099 8.099 7.943 0.156 RESID 96 (I): N 126.053 126.053 126.308 -0.255 RESID 96 (I): HA 4.954 4.954 5.047 -0.093 RESID 96 (I): C 175.609 175.609 175.087 0.522 RESID 96 (I): CA 60.290 60.290 58.738 1.552 RESID 96 (I): CB 39.899 39.899 37.528 2.372 RESID 96 (I): H 9.393 9.393 8.260 1.133 RESID 97 (F): N 120.455 120.455 126.841 -6.386 RESID 97 (F): HA 6.017 6.017 5.272 0.745 RESID 97 (F): C 177.044 177.044 175.237 1.807 RESID 97 (F): CA 55.769 55.769 56.301 -0.532 RESID 97 (F): CB 43.686 43.686 42.692 0.994 RESID 97 (F): H 8.626 8.626 8.830 -0.204 RESID 98 (R): N 117.253 117.253 119.838 -2.585 RESID 98 (R): HA 5.441 5.441 4.934 0.507 RESID 98 (R): C 176.125 176.125 174.532 1.593 RESID 98 (R): CA 54.963 54.963 54.981 -0.018 RESID 98 (R): CB 35.621 35.621 33.243 2.378 RESID 98 (R): H 9.041 9.041 8.802 0.239 RESID 99 (I): N 120.894 120.894 123.177 -2.283 RESID 99 (I): HA 5.019 5.019 4.834 0.185 RESID 99 (I): C 174.486 174.486 173.821 0.665 RESID 99 (I): CA 60.934 60.934 59.619 1.315 RESID 99 (I): CB 41.415 41.415 41.469 -0.054 RESID 99 (I): H 8.499 8.499 8.148 0.351 RESID 100 (A): N 127.368 127.368 126.732 0.636 RESID 100 (A): HA 4.888 4.888 4.816 0.072 RESID 100 (A): C 175.044 175.044 174.867 0.177 RESID 100 (A): CA 51.356 51.356 50.505 0.851 RESID 100 (A): CB 24.590 24.590 23.311 1.279 RESID 100 (A): H 8.779 8.779 8.805 -0.026 RESID 101 (A): N 123.472 123.472 122.766 0.706 RESID 101 (A): HA 5.118 5.118 3.463 1.655 RESID 101 (A): C 174.314 174.314 176.556 -2.242 RESID 101 (A): CA 50.568 50.568 51.132 -0.564 RESID 101 (A): CB 24.621 24.621 19.326 5.295 RESID 101 (A): H 9.955 9.955 8.553 1.402 RESID 102 (R): N 119.295 119.295 124.257 -4.962 RESID 102 (R): HA 4.591 4.591 3.998 0.593 RESID 102 (R): C 176.649 176.649 174.654 1.995 RESID 102 (R): CA 54.071 54.071 54.928 -0.857 RESID 102 (R): CB 33.170 33.170 29.824 3.346 RESID 102 (R): H 8.474 8.474 8.180 0.294 RESID 103 (N): N 124.198 124.198 122.825 1.373 RESID 103 (N): HA 5.454 5.454 5.183 0.271 RESID 103 (N): C 176.327 176.327 174.561 1.766 RESID 103 (N): CA 51.304 51.304 51.286 0.018 RESID 103 (N): CB 39.659 39.659 41.031 -1.372 RESID 103 (N): H 7.816 7.816 8.006 -0.190 RESID 104 (E): N 115.270 115.270 119.106 -3.836 RESID 104 (E): HA 3.853 3.853 3.888 -0.035 RESID 104 (E): C 177.716 177.716 178.362 -0.646 RESID 104 (E): CA 59.905 59.905 58.909 0.996 RESID 104 (E): CB 29.164 29.164 29.779 -0.615 RESID 104 (E): H 9.416 9.416 8.142 1.274 RESID 105 (K): N 116.576 116.576 116.540 0.036 RESID 105 (K): HA 4.262 4.262 4.054 0.208 RESID 105 (K): C 177.667 177.667 176.286 1.381 RESID 105 (K): CA 57.055 57.055 57.059 -0.004 RESID 105 (K): CB 33.051 33.051 32.730 0.321 RESID 105 (K): H 7.737 7.737 8.025 -0.288 RESID 106 (G): N 104.067 104.067 104.086 -0.019 RESID 106 (G): C 172.796 172.796 174.617 -1.821 RESID 106 (G): CA 45.916 45.916 44.386 1.530 RESID 106 (G): H 7.906 7.906 7.188 0.718 RESID 107 (Y): N 117.296 117.296 124.015 -6.719 RESID 107 (Y): HA 4.749 4.749 4.418 0.331 RESID 107 (Y): C 178.772 178.772 176.511 2.261 RESID 107 (Y): CA 59.800 59.800 57.195 2.605 RESID 107 (Y): CB 40.566 40.566 37.220 3.346 RESID 107 (Y): H 8.378 8.378 8.602 -0.224 RESID 108 (G): N 107.379 107.379 107.252 0.127 RESID 108 (G): CA 44.262 44.262 44.449 -0.187 RESID 108 (G): H 8.651 8.651 7.417 1.234 RESID 109 (P): CA 61.945 61.945 62.633 -0.688 RESID 110 (A): HA 4.871 4.871 4.685 0.186 RESID 110 (A): C 179.404 179.404 177.079 2.325 RESID 110 (A): CA 50.268 50.268 50.297 -0.028 RESID 110 (A): CB 20.115 20.115 21.802 -1.687 RESID 111 (T): N 118.432 118.432 120.434 -2.002 RESID 111 (T): HA 4.396 4.396 4.144 0.252 RESID 111 (T): C 173.449 173.449 174.168 -0.719 RESID 111 (T): CA 61.721 61.721 63.059 -1.338 RESID 111 (T): CB 69.967 69.967 68.764 1.203 RESID 111 (T): H 8.810 8.810 8.382 0.428 RESID 112 (Q): N 127.590 127.590 129.362 -1.772 RESID 112 (Q): HA 5.337 5.337 4.555 0.782 RESID 112 (Q): C 175.442 175.442 175.327 0.115 RESID 112 (Q): CA 54.803 54.803 56.175 -1.372 RESID 112 (Q): CB 31.753 31.753 28.974 2.779 RESID 112 (Q): H 8.698 8.698 8.600 0.098 RESID 113 (V): N 123.646 123.646 122.810 0.836 RESID 113 (V): HA 4.574 4.574 4.776 -0.202 RESID 113 (V): C 173.891 173.891 174.022 -0.131 RESID 113 (V): CA 60.284 60.284 59.547 0.737 RESID 113 (V): CB 36.064 36.064 35.734 0.330 RESID 113 (V): H 9.101 9.101 8.722 0.379 RESID 114 (R): N 122.944 122.944 121.069 1.875 RESID 114 (R): HA 4.933 4.933 5.311 -0.378 RESID 114 (R): C 175.683 175.683 175.377 0.306 RESID 114 (R): CA 54.749 54.749 54.433 0.316 RESID 114 (R): CB 32.053 32.053 31.926 0.127 RESID 114 (R): H 8.434 8.434 8.463 -0.029 RESID 115 (W): N 126.067 126.067 130.061 -3.994 RESID 115 (W): HA 5.257 5.257 4.933 0.324 RESID 115 (W): CA 54.521 54.521 55.488 -0.967 RESID 115 (W): CB 30.048 30.048 28.833 1.215 RESID 115 (W): H 9.944 9.944 9.113 0.831 RESID 116 (L): N 130.031 130.031 125.588 4.443 RESID 116 (L): HA 4.263 4.263 3.993 0.270 RESID 116 (L): CA 55.697 55.697 55.432 0.265 RESID 116 (L): CB 41.727 41.727 42.354 -0.627 RESID 116 (L): H 8.722 8.722 7.729 0.993 RESID 117 (Q): N 124.737 124.737 115.603 9.134 RESID 117 (Q): HA 4.048 4.048 3.951 0.097 RESID 117 (Q): CA 57.436 57.436 56.791 0.645 RESID 117 (Q): CB 31.668 31.668 28.480 3.188 RESID 117 (Q): H 7.453 7.453 8.506 -1.053 RESID 118 (E): N 118.531 118.531 119.125 -0.594 RESID 118 (E): HA 3.395 3.395 3.896 -0.501 RESID 118 (E): CA 54.682 54.682 57.128 -2.446 RESID 118 (E): CB 29.372 29.372 30.030 -0.658 RESID 118 (E): H 7.891 7.891 7.656 0.235 RESID 119 (T): N 121.831 121.831 115.261 6.570 RESID 119 (T): HA 4.267 4.267 4.476 -0.209 RESID 119 (T): CA 55.604 55.604 60.485 -4.881 RESID 119 (T): CB 69.285 69.285 70.548 -1.263 RESID 119 (T): H 7.892 7.892 7.884 0.008 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.891 ----- ----- RESID 8 (G): -6.301 ----- ----- -0.528 ----- 0.457 RESID 9 (A): 1.368 0.788 ----- -1.193 1.470 0.076 RESID 10 (P): ----- -0.716 ----- 0.867 0.050 ----- RESID 11 (C): -4.267 0.039 -1.663 -0.665 0.017 -0.040 RESID 12 (A): -1.190 -0.016 -0.269 -0.068 -0.330 -0.156 RESID 13 (I): -1.133 0.118 0.800 -0.036 -0.681 0.111 RESID 14 (K): 1.851 -0.134 0.700 0.543 -0.142 0.780 RESID 15 (I): -1.048 -0.343 1.232 0.821 -0.658 -0.120 RESID 16 (S): 1.222 0.004 0.928 0.100 0.228 0.314 RESID 17 (K): 2.704 0.260 -0.127 0.409 0.660 0.281 RESID 18 (S): 6.372 0.053 ----- 0.826 0.769 0.354 RESID 19 (P): ----- -0.157 1.079 0.263 0.072 ----- RESID 20 (D): -7.216 -0.212 1.315 0.190 -0.027 -0.414 RESID 21 (G): 1.102 ----- 0.408 0.497 ----- 0.239 RESID 22 (A): 1.511 -0.081 0.644 0.041 -1.050 0.918 RESID 23 (H): 2.234 0.287 0.444 -2.080 -1.542 0.580 RESID 24 (L): 1.575 0.301 1.416 1.125 0.055 0.306 RESID 25 (T): -3.088 0.204 -0.190 0.623 0.632 0.252 RESID 26 (W): -0.305 -0.297 -0.586 0.897 -1.398 -0.108 RESID 27 (E): -4.272 -0.039 ----- -0.364 -0.373 -0.023 RESID 28 (P): ----- -0.536 ----- 3.985 0.916 ----- RESID 29 (P): ----- -0.243 ----- -0.957 0.658 ----- RESID 30 (S): -7.518 -0.718 ----- -1.490 1.519 -0.437 RESID 31 (V): -7.225 -0.035 ----- -1.611 0.348 0.110 RESID 32 (T): 9.289 -0.359 ----- -0.311 -7.809 0.243 RESID 33 (S): -1.035 -0.028 -1.361 0.942 -0.831 -0.114 RESID 34 (G): -3.879 ----- 0.665 -0.341 ----- -0.389 RESID 35 (K): 1.816 -0.162 1.172 0.064 0.460 0.445 RESID 36 (I): -3.251 -0.089 0.921 -2.149 -3.836 -0.125 RESID 37 (I): 1.252 -0.325 -0.009 -0.564 -0.428 -0.396 RESID 38 (E): -1.652 -0.498 -2.226 0.357 0.983 -0.385 RESID 39 (Y): 0.520 0.432 1.551 -0.361 0.860 0.270 RESID 40 (S): -3.292 1.429 1.073 2.451 4.101 -0.306 RESID 41 (V): -3.339 -0.224 0.461 0.195 -0.809 0.273 RESID 42 (Y): 2.567 0.066 0.572 -0.514 -0.021 0.591 RESID 43 (L): 1.298 0.299 0.962 0.741 1.724 0.261 RESID 44 (A): 0.208 -0.688 1.028 -1.049 -0.702 0.162 RESID 45 (I): 1.143 -0.463 -0.601 0.437 0.615 0.852 RESID 46 (Q): 0.807 -0.036 1.050 -1.405 2.086 -0.568 RESID 47 (S): 2.273 -0.163 2.092 0.496 -0.012 0.922 RESID 48 (S): -4.727 -0.179 ----- 0.528 0.455 -0.387 RESID 49 (Q): -2.789 -0.286 2.539 0.119 -2.431 -0.194 RESID 50 (A): 0.234 -0.421 2.100 0.527 -0.943 -0.121 RESID 51 (S): -0.301 -0.547 1.001 -6.581 -1.959 -1.086 RESID 52 (G): -0.901 ----- 0.824 0.855 ----- 0.559 RESID 53 (E): -1.764 0.188 ----- -1.712 -0.215 -0.314 RESID 54 (P): ----- -0.093 1.891 0.390 2.321 ----- RESID 55 (K): 0.490 0.347 1.591 -0.540 3.508 0.086 RESID 56 (S): 0.737 0.160 0.419 1.835 -0.515 -0.064 RESID 57 (S): 0.500 0.243 1.244 -0.916 1.431 -0.043 RESID 58 (T): 7.177 0.510 ----- -2.496 2.281 -0.466 RESID 59 (P): ----- -0.126 0.516 -0.634 2.502 ----- RESID 60 (A): -6.141 0.185 1.878 -0.088 0.945 0.188 RESID 61 (Q): -2.540 -0.072 1.550 -0.468 0.451 -0.327 RESID 62 (L): 5.107 -0.311 1.720 1.709 -0.181 -0.176 RESID 63 (A): 2.997 0.030 0.877 -0.390 2.009 1.073 RESID 64 (F): -3.243 0.120 1.469 1.763 0.539 0.530 RESID 65 (M): -2.286 0.024 ----- -1.232 0.838 -0.029 RESID 66 (R): -6.402 0.081 2.170 1.740 3.088 -1.175 RESID 67 (V): -4.374 0.857 0.311 -3.241 1.005 0.946 RESID 68 (Y): 1.202 0.438 -2.021 -0.681 4.237 -0.027 RESID 69 (C): 1.614 0.663 1.023 -1.685 0.494 -0.846 RESID 70 (G): 5.630 ----- ----- 2.360 ----- 1.467 RESID 71 (P): ----- 0.045 ----- ----- 0.042 ----- RESID 72 (S): -4.520 0.139 ----- 0.458 -0.460 -0.410 RESID 73 (P): ----- -0.477 ----- -0.624 0.167 ----- RESID 74 (S): -5.306 0.386 ----- -0.765 3.344 -1.148 RESID 75 (C): 3.011 -0.841 -2.205 3.608 -2.699 -2.006 RESID 76 (L): 3.236 -0.215 1.655 -0.285 0.187 0.214 RESID 77 (V): 8.205 -0.240 0.518 0.759 -2.850 0.690 RESID 78 (Q): 1.570 -0.136 1.798 2.445 0.612 0.212 RESID 79 (S): -0.090 0.037 0.933 0.360 -0.075 -0.603 RESID 80 (S): -2.425 -0.063 1.908 -0.272 -0.273 -0.136 RESID 81 (S): 0.382 0.121 -0.982 -0.041 0.083 -0.577 RESID 82 (L): -6.635 -0.036 0.488 -1.336 -0.156 -0.503 RESID 83 (S): -0.774 -0.117 0.498 0.845 0.528 -0.855 RESID 84 (N): -1.265 0.040 1.609 -0.649 -1.030 -0.120 RESID 85 (A): -3.022 -0.317 0.727 1.152 0.924 0.051 RESID 86 (H): -6.984 -0.064 0.565 -1.708 -1.981 -0.146 RESID 87 (I): 1.348 -0.593 -1.494 0.979 -1.348 -0.374 RESID 88 (D): -1.007 -0.109 1.002 -1.177 1.358 -0.221 RESID 89 (Y): -1.588 -0.411 0.328 0.696 -1.057 -0.123 RESID 90 (T): -2.165 -0.217 0.935 0.261 -0.443 -1.053 RESID 91 (T): -0.487 -0.131 0.809 -1.423 -1.646 0.157 RESID 92 (K): 0.126 -0.261 ----- 0.962 -6.182 -0.150 RESID 93 (P): ----- -0.397 1.430 0.693 1.242 ----- RESID 94 (A): -2.221 0.043 0.604 0.526 0.255 0.331 RESID 95 (I): 0.128 -0.601 -0.256 0.292 -0.145 0.156 RESID 96 (I): -0.255 -0.093 0.522 1.552 2.372 1.133 RESID 97 (F): -6.386 0.745 1.807 -0.532 0.994 -0.204 RESID 98 (R): -2.585 0.507 1.593 -0.018 2.378 0.239 RESID 99 (I): -2.283 0.185 0.665 1.315 -0.054 0.351 RESID 100 (A): 0.636 0.072 0.177 0.851 1.279 -0.026 RESID 101 (A): 0.706 1.655 -2.242 -0.564 5.295 1.402 RESID 102 (R): -4.962 0.593 1.995 -0.857 3.346 0.294 RESID 103 (N): 1.373 0.271 1.766 0.018 -1.372 -0.190 RESID 104 (E): -3.836 -0.035 -0.646 0.996 -0.615 1.274 RESID 105 (K): 0.036 0.208 1.381 -0.004 0.321 -0.288 RESID 106 (G): -0.019 ----- -1.821 1.530 ----- 0.718 RESID 107 (Y): -6.719 0.331 2.261 2.605 3.346 -0.224 RESID 108 (G): 0.127 ----- ----- -0.187 ----- 1.234 RESID 109 (P): ----- ----- ----- -0.688 ----- ----- RESID 110 (A): ----- 0.186 2.325 -0.028 -1.687 ----- RESID 111 (T): -2.002 0.252 -0.719 -1.338 1.203 0.428 RESID 112 (Q): -1.772 0.782 0.115 -1.372 2.779 0.098 RESID 113 (V): 0.836 -0.202 -0.131 0.737 0.330 0.379 RESID 114 (R): 1.875 -0.378 0.306 0.316 0.127 -0.029 RESID 115 (W): -3.994 0.324 ----- -0.967 1.215 0.831 RESID 116 (L): 4.443 0.270 ----- 0.265 -0.627 0.993 RESID 117 (Q): 9.134 0.097 ----- 0.645 3.188 -1.053 RESID 118 (E): -0.594 -0.501 ----- -2.446 -0.658 0.235 RESID 119 (T): 6.570 -0.209 ----- -4.881 -1.263 0.008 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 102 Average Difference: 0.605 +/- 3.588 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 105 Average Difference: -0.000 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 85 Average Difference: -0.645 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 5.721 ppm Count: 113 Average Difference: 0.548 +/- 5.720 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 105 Average Difference: -0.255 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 102 Average Difference: -0.053 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.108 -2.236 RESID 6 (F): HA 4.790 4.790 4.906 -0.116 RESID 6 (F): CA 56.026 56.026 55.170 0.856 RESID 6 (F): CB 38.260 38.260 39.811 -1.551 RESID 6 (F): H 7.818 7.818 8.248 -0.430 RESID 7 (P): CA 4.186 4.186 62.795 -58.609 RESID 8 (G): N 101.657 101.657 108.594 -6.937 RESID 8 (G): CA 44.176 44.176 44.427 -0.251 RESID 8 (G): H 7.927 7.927 8.279 -0.352 RESID 9 (A): N 120.767 120.767 122.210 -1.443 RESID 9 (A): HA 4.865 4.865 4.165 0.700 RESID 9 (A): CA 50.198 50.198 51.943 -1.744 RESID 9 (A): CB 18.937 18.937 18.079 0.858 RESID 9 (A): H 8.235 8.235 8.295 -0.060 RESID 10 (P): HA 4.357 4.357 4.715 -0.358 RESID 10 (P): CA 63.312 63.312 62.858 0.454 RESID 10 (P): CB 32.811 32.811 32.449 0.362 RESID 11 (C): N 114.905 114.905 117.915 -3.010 RESID 11 (C): HA 4.938 4.938 4.688 0.250 RESID 11 (C): C 172.706 172.706 174.502 -1.796 RESID 11 (C): CA 56.838 56.838 57.672 -0.834 RESID 11 (C): CB 32.139 32.139 31.209 0.930 RESID 11 (C): H 8.084 8.084 8.098 -0.014 RESID 12 (A): N 120.844 120.844 122.731 -1.887 RESID 12 (A): HA 3.927 3.927 3.986 -0.059 RESID 12 (A): C 176.005 176.005 177.007 -1.002 RESID 12 (A): CA 52.764 52.764 53.294 -0.530 RESID 12 (A): CB 17.596 17.596 17.916 -0.320 RESID 12 (A): H 8.535 8.535 8.619 -0.084 RESID 13 (I): N 116.800 116.800 118.449 -1.649 RESID 13 (I): HA 4.453 4.453 4.038 0.415 RESID 13 (I): C 177.506 177.506 176.529 0.977 RESID 13 (I): CA 62.335 62.335 62.673 -0.338 RESID 13 (I): CB 37.868 37.868 38.313 -0.445 RESID 13 (I): H 7.802 7.802 7.846 -0.044 RESID 14 (K): N 129.030 129.030 127.045 1.985 RESID 14 (K): HA 4.597 4.597 4.593 0.004 RESID 14 (K): C 175.508 175.508 174.742 0.766 RESID 14 (K): CA 55.552 55.552 54.816 0.736 RESID 14 (K): CB 35.288 35.288 36.405 -1.117 RESID 14 (K): H 9.249 9.249 8.373 0.876 RESID 15 (I): N 121.333 121.333 123.385 -2.052 RESID 15 (I): HA 4.584 4.584 4.701 -0.117 RESID 15 (I): C 175.983 175.983 175.587 0.396 RESID 15 (I): CA 60.808 60.808 60.272 0.536 RESID 15 (I): CB 40.620 40.620 39.890 0.730 RESID 15 (I): H 8.231 8.231 8.635 -0.404 RESID 16 (S): N 120.251 120.251 123.494 -3.243 RESID 16 (S): HA 4.933 4.933 4.981 -0.048 RESID 16 (S): C 173.725 173.725 173.302 0.423 RESID 16 (S): CA 56.656 56.656 57.190 -0.534 RESID 16 (S): CB 65.750 65.750 65.072 0.678 RESID 16 (S): H 8.694 8.694 8.171 0.523 RESID 17 (K): N 124.155 124.155 124.970 -0.815 RESID 17 (K): HA 4.660 4.660 4.828 -0.168 RESID 17 (K): C 175.815 175.815 175.947 -0.132 RESID 17 (K): CA 57.275 57.275 56.765 0.510 RESID 17 (K): CB 34.566 34.566 33.718 0.848 RESID 17 (K): H 8.985 8.985 8.852 0.133 RESID 18 (S): N 121.663 121.663 116.236 5.427 RESID 18 (S): HA 5.076 5.076 5.026 0.050 RESID 18 (S): CA 56.676 56.676 56.331 0.345 RESID 18 (S): CB 64.993 64.993 64.597 0.396 RESID 18 (S): H 8.555 8.555 8.756 -0.201 RESID 19 (P): HA 4.334 4.334 4.461 -0.127 RESID 19 (P): C 177.406 177.406 176.505 0.901 RESID 19 (P): CA 65.489 65.489 64.777 0.712 RESID 19 (P): CB 32.065 32.065 31.746 0.319 RESID 20 (D): N 110.573 110.573 114.057 -3.484 RESID 20 (D): HA 4.679 4.679 4.724 -0.045 RESID 20 (D): C 176.667 176.667 176.026 0.641 RESID 20 (D): CA 53.558 53.558 53.294 0.264 RESID 20 (D): CB 41.423 41.423 41.953 -0.530 RESID 20 (D): H 8.019 8.019 8.353 -0.334 RESID 21 (G): N 107.592 107.592 108.224 -0.632 RESID 21 (G): C 172.365 172.365 171.907 0.458 RESID 21 (G): CA 45.730 45.730 45.548 0.182 RESID 21 (G): H 7.623 7.623 7.586 0.037 RESID 22 (A): N 123.764 123.764 123.329 0.435 RESID 22 (A): HA 4.787 4.787 5.270 -0.483 RESID 22 (A): C 175.801 175.801 175.355 0.446 RESID 22 (A): CA 50.779 50.779 50.916 -0.137 RESID 22 (A): CB 21.134 21.134 21.620 -0.486 RESID 22 (A): H 8.704 8.704 8.088 0.616 RESID 23 (H): N 120.666 120.666 123.043 -2.377 RESID 23 (H): HA 4.981 4.981 4.334 0.647 RESID 23 (H): C 174.199 174.199 174.461 -0.262 RESID 23 (H): CA 54.267 54.267 56.503 -2.236 RESID 23 (H): CB 29.989 29.989 29.139 0.850 RESID 23 (H): H 9.088 9.088 8.889 0.199 RESID 24 (L): N 127.467 127.467 127.319 0.148 RESID 24 (L): HA 5.180 5.180 3.935 1.245 RESID 24 (L): C 176.430 176.430 175.056 1.374 RESID 24 (L): CA 55.528 55.528 54.231 1.297 RESID 24 (L): CB 44.957 44.957 40.563 4.394 RESID 24 (L): H 8.702 8.702 8.224 0.478 RESID 25 (T): N 111.459 111.459 113.420 -1.961 RESID 25 (T): HA 4.186 4.186 4.000 0.186 RESID 25 (T): C 172.720 172.720 172.558 0.162 RESID 25 (T): CA 60.798 60.798 60.006 0.792 RESID 25 (T): CB 72.021 72.021 71.601 0.420 RESID 25 (T): H 8.643 8.643 7.878 0.765 RESID 26 (W): N 117.073 117.073 120.322 -3.249 RESID 26 (W): HA 5.033 5.033 4.965 0.068 RESID 26 (W): C 173.425 173.425 174.327 -0.902 RESID 26 (W): CA 56.687 56.687 56.741 -0.054 RESID 26 (W): CB 30.157 30.157 32.311 -2.154 RESID 26 (W): H 7.301 7.301 8.331 -1.030 RESID 27 (E): N 115.563 115.563 118.804 -3.241 RESID 27 (E): HA 4.822 4.822 4.992 -0.170 RESID 27 (E): CA 52.889 52.889 53.795 -0.906 RESID 27 (E): CB 30.830 30.830 32.415 -1.585 RESID 27 (E): H 8.753 8.753 8.611 0.142 RESID 28 (P): HA 4.339 4.339 4.696 -0.357 RESID 28 (P): CA 65.547 65.547 61.761 3.786 RESID 28 (P): CB 32.141 32.141 31.361 0.780 RESID 29 (P): HA 4.285 4.285 4.451 -0.166 RESID 29 (P): CA 61.980 61.980 62.803 -0.823 RESID 29 (P): CB 32.884 32.884 32.556 0.328 RESID 30 (S): N 110.838 110.838 115.713 -4.875 RESID 30 (S): HA 3.910 3.910 4.664 -0.754 RESID 30 (S): CA 56.967 56.967 58.121 -1.154 RESID 30 (S): CB 64.771 64.771 62.638 2.133 RESID 30 (S): H 8.317 8.317 8.560 -0.243 RESID 31 (V): N 114.209 114.209 122.057 -7.848 RESID 31 (V): HA 4.208 4.208 4.304 -0.096 RESID 31 (V): CA 61.780 61.780 62.347 -0.567 RESID 31 (V): CB 32.771 32.771 32.458 0.313 RESID 31 (V): H 8.320 8.320 8.251 0.069 RESID 32 (T): N 119.600 119.600 112.778 6.822 RESID 32 (T): HA 4.179 4.179 4.557 -0.378 RESID 32 (T): CA 60.465 60.465 61.039 -0.574 RESID 32 (T): CB 63.211 63.211 71.357 -8.146 RESID 32 (T): H 7.828 7.828 7.578 0.250 RESID 33 (S): N 115.967 115.967 115.436 0.531 RESID 33 (S): HA 4.179 4.179 4.304 -0.125 RESID 33 (S): C 174.332 174.332 174.947 -0.615 RESID 33 (S): CA 60.428 60.428 59.034 1.394 RESID 33 (S): CB 62.209 62.209 63.257 -1.048 RESID 33 (S): H 8.292 8.292 8.338 -0.046 RESID 34 (G): N 106.879 106.879 110.255 -3.376 RESID 34 (G): C 173.709 173.709 174.407 -0.698 RESID 34 (G): CA 44.371 44.371 45.318 -0.947 RESID 34 (G): H 7.848 7.848 8.062 -0.214 RESID 35 (K): N 122.205 122.205 125.677 -3.472 RESID 35 (K): HA 4.310 4.310 4.241 0.069 RESID 35 (K): C 176.262 176.262 175.587 0.675 RESID 35 (K): CA 55.671 55.671 55.800 -0.129 RESID 35 (K): CB 34.247 34.247 31.709 2.538 RESID 35 (K): H 8.628 8.628 8.495 0.133 RESID 36 (I): N 120.178 120.178 121.257 -1.079 RESID 36 (I): HA 4.121 4.121 3.958 0.163 RESID 36 (I): C 177.751 177.751 177.135 0.616 RESID 36 (I): CA 58.921 58.921 62.577 -3.655 RESID 36 (I): CB 35.312 35.312 38.508 -3.196 RESID 36 (I): H 8.344 8.344 7.905 0.439 RESID 37 (I): N 122.285 122.285 119.002 3.283 RESID 37 (I): HA 4.217 4.217 4.530 -0.313 RESID 37 (I): C 176.085 176.085 175.469 0.616 RESID 37 (I): CA 60.942 60.942 60.934 0.008 RESID 37 (I): CB 39.799 39.799 40.294 -0.495 RESID 37 (I): H 8.460 8.460 8.868 -0.408 RESID 38 (E): N 116.489 116.489 118.601 -2.112 RESID 38 (E): HA 4.169 4.169 4.632 -0.463 RESID 38 (E): C 171.864 171.864 173.775 -1.911 RESID 38 (E): CA 55.976 55.976 55.499 0.477 RESID 38 (E): CB 34.480 34.480 33.376 1.104 RESID 38 (E): H 7.143 7.143 7.510 -0.367 RESID 39 (Y): N 118.418 118.418 117.459 0.959 RESID 39 (Y): HA 5.695 5.695 5.004 0.691 RESID 39 (Y): C 176.190 176.190 174.877 1.313 RESID 39 (Y): CA 56.911 56.911 56.952 -0.041 RESID 39 (Y): CB 43.736 43.736 43.011 0.725 RESID 39 (Y): H 8.860 8.860 8.272 0.588 RESID 40 (S): N 111.613 111.613 115.824 -4.211 RESID 40 (S): HA 5.497 5.497 4.376 1.121 RESID 40 (S): C 172.888 172.888 171.834 1.054 RESID 40 (S): CA 58.729 58.729 56.999 1.730 RESID 40 (S): CB 69.596 69.596 66.177 3.419 RESID 40 (S): H 8.705 8.705 8.908 -0.203 RESID 41 (V): N 119.202 119.202 122.869 -3.667 RESID 41 (V): HA 4.836 4.836 4.763 0.073 RESID 41 (V): C 175.106 175.106 174.229 0.877 RESID 41 (V): CA 60.666 60.666 61.228 -0.562 RESID 41 (V): CB 34.691 34.691 33.944 0.747 RESID 41 (V): H 8.428 8.428 8.282 0.146 RESID 42 (Y): N 124.792 124.792 125.873 -1.081 RESID 42 (Y): HA 5.496 5.496 4.651 0.845 RESID 42 (Y): C 174.659 174.659 173.582 1.077 RESID 42 (Y): CA 55.760 55.760 55.761 -0.001 RESID 42 (Y): CB 42.396 42.396 39.741 2.655 RESID 42 (Y): H 9.773 9.773 8.902 0.871 RESID 43 (L): N 123.210 123.210 125.581 -2.371 RESID 43 (L): HA 5.253 5.253 4.517 0.736 RESID 43 (L): C 176.296 176.296 175.108 1.188 RESID 43 (L): CA 53.346 53.346 52.672 0.674 RESID 43 (L): CB 48.549 48.549 45.533 3.016 RESID 43 (L): H 9.368 9.368 8.669 0.699 RESID 44 (A): N 127.556 127.556 128.693 -1.137 RESID 44 (A): HA 4.324 4.324 5.389 -1.065 RESID 44 (A): C 178.318 178.318 177.119 1.199 RESID 44 (A): CA 51.744 51.744 51.026 0.718 RESID 44 (A): CB 18.649 18.649 20.181 -1.532 RESID 44 (A): H 8.366 8.366 8.664 -0.298 RESID 45 (I): N 119.672 119.672 116.198 3.474 RESID 45 (I): HA 4.743 4.743 4.877 -0.134 RESID 45 (I): C 175.937 175.937 175.313 0.624 RESID 45 (I): CA 60.120 60.120 59.154 0.966 RESID 45 (I): CB 41.789 41.789 41.527 0.262 RESID 45 (I): H 8.599 8.599 7.945 0.654 RESID 46 (Q): N 120.248 120.248 121.431 -1.183 RESID 46 (Q): HA 4.407 4.407 4.064 0.343 RESID 46 (Q): C 176.355 176.355 175.305 1.050 RESID 46 (Q): CA 55.814 55.814 56.948 -1.134 RESID 46 (Q): CB 29.840 29.840 27.226 2.614 RESID 46 (Q): H 8.207 8.207 8.482 -0.275 RESID 47 (S): N 117.541 117.541 117.040 0.501 RESID 47 (S): HA 4.445 4.445 4.817 -0.372 RESID 47 (S): C 175.100 175.100 173.619 1.481 RESID 47 (S): CA 57.957 57.957 57.569 0.388 RESID 47 (S): CB 64.188 64.188 65.028 -0.840 RESID 47 (S): H 8.316 8.316 8.118 0.198 RESID 48 (S): N 116.421 116.421 114.470 1.951 RESID 48 (S): HA 4.446 4.446 4.659 -0.213 RESID 48 (S): CA 58.395 58.395 58.094 0.301 RESID 48 (S): CB 63.932 63.932 64.624 -0.692 RESID 48 (S): H 8.096 8.096 8.398 -0.302 RESID 49 (Q): N 120.755 120.755 121.477 -0.722 RESID 49 (Q): HA 4.311 4.311 4.229 0.082 RESID 49 (Q): C 176.420 176.420 176.083 0.337 RESID 49 (Q): CA 55.842 55.842 56.717 -0.875 RESID 49 (Q): CB 29.751 29.751 29.274 0.477 RESID 49 (Q): H 8.308 8.308 7.453 0.855 RESID 50 (A): N 124.199 124.199 122.469 1.730 RESID 50 (A): HA 4.312 4.312 3.946 0.366 RESID 50 (A): C 178.375 178.375 176.867 1.508 RESID 50 (A): CA 52.620 52.620 52.728 -0.108 RESID 50 (A): CB 19.453 19.453 17.459 1.994 RESID 50 (A): H 8.219 8.219 8.869 -0.650 RESID 51 (S): N 113.652 113.652 115.254 -1.602 RESID 51 (S): HA 4.307 4.307 4.110 0.197 RESID 51 (S): C 175.739 175.739 174.222 1.517 RESID 51 (S): CA 52.695 52.695 58.202 -5.507 RESID 51 (S): CB 62.104 62.104 62.430 -0.326 RESID 51 (S): H 8.148 8.148 8.002 0.146 RESID 52 (G): N 109.442 109.442 114.900 -5.458 RESID 52 (G): C 174.511 174.511 172.224 2.287 RESID 52 (G): CA 45.398 45.398 45.214 0.184 RESID 52 (G): H 8.267 8.267 7.708 0.559 RESID 53 (E): N 120.137 120.137 122.517 -2.380 RESID 53 (E): HA 4.553 4.553 4.836 -0.283 RESID 53 (E): CA 54.055 54.055 53.193 0.862 RESID 53 (E): CB 29.844 29.844 30.631 -0.787 RESID 53 (E): H 7.951 7.951 7.972 -0.021 RESID 54 (P): HA 4.365 4.365 4.528 -0.163 RESID 54 (P): C 177.830 177.830 176.972 0.858 RESID 54 (P): CA 63.710 63.710 62.642 1.068 RESID 54 (P): CB 32.712 32.712 32.638 0.074 RESID 55 (K): N 119.406 119.406 117.087 2.319 RESID 55 (K): HA 4.265 4.265 3.953 0.312 RESID 55 (K): C 177.347 177.347 175.418 1.929 RESID 55 (K): CA 56.697 56.697 57.042 -0.346 RESID 55 (K): CB 33.246 33.246 31.942 1.304 RESID 55 (K): H 8.315 8.315 8.673 -0.358 RESID 56 (S): N 114.624 114.624 111.130 3.494 RESID 56 (S): HA 4.564 4.564 4.206 0.358 RESID 56 (S): C 175.285 175.285 174.285 1.000 RESID 56 (S): CA 60.090 60.090 59.479 0.611 RESID 56 (S): CB 63.305 63.305 61.981 1.324 RESID 56 (S): H 8.090 8.090 8.453 -0.363 RESID 57 (S): N 116.016 116.016 113.832 2.184 RESID 57 (S): HA 4.455 4.455 4.565 -0.110 RESID 57 (S): C 174.988 174.988 174.411 0.577 RESID 57 (S): CA 58.332 58.332 58.258 0.074 RESID 57 (S): CB 63.876 63.876 63.804 0.072 RESID 57 (S): H 8.224 8.224 8.029 0.195 RESID 58 (T): N 116.090 116.090 115.070 1.020 RESID 58 (T): HA 4.602 4.602 4.689 -0.087 RESID 58 (T): CA 59.935 59.935 58.235 1.700 RESID 58 (T): CB 69.773 69.773 68.945 0.828 RESID 58 (T): H 7.939 7.939 7.722 0.217 RESID 59 (P): HA 4.281 4.281 4.389 -0.108 RESID 59 (P): C 177.272 177.272 176.952 0.320 RESID 59 (P): CA 62.076 62.076 62.760 -0.684 RESID 59 (P): CB 32.778 32.778 31.655 1.123 RESID 60 (A): N 122.319 122.319 127.734 -5.415 RESID 60 (A): HA 4.219 4.219 3.961 0.258 RESID 60 (A): C 178.277 178.277 176.777 1.500 RESID 60 (A): CA 52.500 52.500 52.662 -0.162 RESID 60 (A): CB 19.459 19.459 17.397 2.062 RESID 60 (A): H 8.156 8.156 8.578 -0.422 RESID 61 (Q): N 117.680 117.680 113.318 4.362 RESID 61 (Q): HA 4.278 4.278 3.776 0.502 RESID 61 (Q): C 176.148 176.148 175.378 0.770 RESID 61 (Q): CA 55.525 55.525 55.774 -0.249 RESID 61 (Q): CB 30.044 30.044 26.618 3.426 RESID 61 (Q): H 8.016 8.016 8.323 -0.307 RESID 62 (L): N 121.805 121.805 117.443 4.362 RESID 62 (L): HA 4.129 4.129 3.958 0.171 RESID 62 (L): C 176.202 176.202 175.575 0.627 RESID 62 (L): CA 54.574 54.574 55.805 -1.231 RESID 62 (L): CB 43.290 43.290 41.482 1.808 RESID 62 (L): H 7.968 7.968 7.681 0.287 RESID 63 (A): N 124.947 124.947 119.526 5.421 RESID 63 (A): HA 4.496 4.496 4.705 -0.209 RESID 63 (A): C 176.252 176.252 175.294 0.958 RESID 63 (A): CA 50.798 50.798 51.257 -0.459 RESID 63 (A): CB 20.646 20.646 22.268 -1.622 RESID 63 (A): H 8.434 8.434 7.545 0.889 RESID 64 (F): N 117.099 117.099 118.197 -1.098 RESID 64 (F): HA 5.084 5.084 5.425 -0.341 RESID 64 (F): C 176.403 176.403 175.673 0.730 RESID 64 (F): CA 57.733 57.733 56.076 1.657 RESID 64 (F): CB 42.810 42.810 43.487 -0.677 RESID 64 (F): H 8.446 8.446 8.677 -0.231 RESID 65 (M): N 120.470 120.470 118.477 1.993 RESID 65 (M): HA 4.902 4.902 4.786 0.116 RESID 65 (M): CA 53.984 53.984 54.631 -0.647 RESID 65 (M): CB 36.825 36.825 34.470 2.355 RESID 65 (M): H 9.050 9.050 8.361 0.689 RESID 66 (R): N 120.685 120.685 121.536 -0.851 RESID 66 (R): HA 4.143 4.143 4.429 -0.286 RESID 66 (R): C 176.916 176.916 175.880 1.036 RESID 66 (R): CA 57.962 57.962 56.923 1.039 RESID 66 (R): CB 31.072 31.072 29.092 1.980 RESID 66 (R): H 7.540 7.540 8.104 -0.564 RESID 67 (V): N 117.677 117.677 117.489 0.188 RESID 67 (V): HA 4.714 4.714 4.149 0.565 RESID 67 (V): C 175.777 175.777 175.936 -0.159 RESID 67 (V): CA 60.919 60.919 62.497 -1.578 RESID 67 (V): CB 33.414 33.414 32.043 1.371 RESID 67 (V): H 8.859 8.859 8.221 0.638 RESID 68 (Y): N 120.707 120.707 122.824 -2.117 RESID 68 (Y): HA 4.777 4.777 4.264 0.513 RESID 68 (Y): C 173.712 173.712 175.513 -1.801 RESID 68 (Y): CA 58.305 58.305 59.698 -1.393 RESID 68 (Y): CB 43.056 43.056 37.836 5.220 RESID 68 (Y): H 7.539 7.539 7.613 -0.074 RESID 69 (C): N 127.927 127.927 123.442 4.485 RESID 69 (C): HA 5.069 5.069 4.226 0.843 RESID 69 (C): C 174.094 174.094 174.349 -0.255 RESID 69 (C): CA 57.190 57.190 57.399 -0.209 RESID 69 (C): CB 27.990 27.990 28.713 -0.723 RESID 69 (C): H 7.601 7.601 8.369 -0.768 RESID 70 (G): N 114.822 114.822 110.898 3.924 RESID 70 (G): CA 46.146 46.146 44.028 2.118 RESID 70 (G): H 8.336 8.336 7.606 0.730 RESID 71 (P): HA 4.548 4.548 4.411 0.137 RESID 71 (P): CB 32.664 32.664 31.993 0.671 RESID 72 (S): N 112.451 112.451 115.880 -3.429 RESID 72 (S): HA 4.850 4.850 4.469 0.381 RESID 72 (S): CA 56.874 56.874 57.594 -0.720 RESID 72 (S): CB 63.248 63.248 63.451 -0.203 RESID 72 (S): H 7.327 7.327 8.013 -0.686 RESID 73 (P): HA 4.193 4.193 4.406 -0.213 RESID 73 (P): CA 63.555 63.555 64.048 -0.493 RESID 73 (P): CB 32.236 32.236 32.362 -0.126 RESID 74 (S): N 111.450 111.450 113.066 -1.616 RESID 74 (S): HA 3.907 3.907 4.939 -1.032 RESID 74 (S): CA 56.710 56.710 56.445 0.265 RESID 74 (S): CB 64.647 64.647 66.122 -1.475 RESID 74 (S): H 6.909 6.909 7.635 -0.726 RESID 75 (C): N 124.103 124.103 119.951 4.152 RESID 75 (C): HA 3.559 3.559 4.698 -1.139 RESID 75 (C): C 171.568 171.568 173.480 -1.912 RESID 75 (C): CA 62.200 62.200 56.917 5.283 RESID 75 (C): CB 26.251 26.251 31.595 -5.343 RESID 75 (C): H 6.017 6.017 8.727 -2.710 RESID 76 (L): N 121.191 121.191 123.137 -1.946 RESID 76 (L): HA 4.823 4.823 4.499 0.324 RESID 76 (L): C 176.786 176.786 176.529 0.257 RESID 76 (L): CA 53.365 53.365 54.955 -1.590 RESID 76 (L): CB 44.226 44.226 42.399 1.827 RESID 76 (L): H 8.015 8.015 8.369 -0.354 RESID 77 (V): N 126.347 126.347 119.371 6.976 RESID 77 (V): HA 4.252 4.252 4.359 -0.107 RESID 77 (V): C 175.529 175.529 174.802 0.727 RESID 77 (V): CA 61.651 61.651 60.716 0.935 RESID 77 (V): CB 32.676 32.676 35.133 -2.457 RESID 77 (V): H 9.084 9.084 7.849 1.235 RESID 78 (Q): N 124.566 124.566 125.477 -0.911 RESID 78 (Q): HA 4.515 4.515 4.565 -0.050 RESID 78 (Q): C 178.805 178.805 177.803 1.002 RESID 78 (Q): CA 56.916 56.916 56.528 0.388 RESID 78 (Q): CB 30.398 30.398 29.192 1.206 RESID 78 (Q): H 8.908 8.908 8.668 0.240 RESID 79 (S): N 116.974 116.974 122.249 -5.275 RESID 79 (S): HA 4.087 4.087 4.154 -0.067 RESID 79 (S): C 177.179 177.179 175.984 1.195 RESID 79 (S): CA 62.454 62.454 61.751 0.703 RESID 79 (S): CB 62.787 62.787 62.886 -0.099 RESID 79 (S): H 8.458 8.458 8.556 -0.098 RESID 80 (S): N 114.734 114.734 116.690 -1.956 RESID 80 (S): HA 4.211 4.211 4.232 -0.021 RESID 80 (S): C 177.853 177.853 175.770 2.083 RESID 80 (S): CA 61.190 61.190 60.548 0.642 RESID 80 (S): CB 62.358 62.358 62.485 -0.127 RESID 80 (S): H 8.537 8.537 8.646 -0.109 RESID 81 (S): N 117.137 117.137 117.448 -0.311 RESID 81 (S): HA 4.455 4.455 4.448 0.007 RESID 81 (S): C 175.702 175.702 176.119 -0.417 RESID 81 (S): CA 61.433 61.433 60.284 1.149 RESID 81 (S): CB 63.130 63.130 63.589 -0.459 RESID 81 (S): H 7.514 7.514 7.900 -0.386 RESID 82 (L): N 117.548 117.548 121.683 -4.135 RESID 82 (L): HA 4.033 4.033 4.255 -0.222 RESID 82 (L): C 179.445 179.445 179.289 0.156 RESID 82 (L): CA 56.702 56.702 57.203 -0.501 RESID 82 (L): CB 41.788 41.788 41.044 0.744 RESID 82 (L): H 7.629 7.629 7.633 -0.004 RESID 83 (S): N 113.258 113.258 117.502 -4.244 RESID 83 (S): HA 4.214 4.214 4.098 0.116 RESID 83 (S): C 175.256 175.256 175.371 -0.115 RESID 83 (S): CA 61.192 61.192 61.894 -0.702 RESID 83 (S): CB 63.544 63.544 63.125 0.419 RESID 83 (S): H 7.805 7.805 8.865 -1.060 RESID 84 (N): N 116.565 116.565 118.413 -1.848 RESID 84 (N): HA 4.922 4.922 4.658 0.264 RESID 84 (N): C 175.063 175.063 174.586 0.477 RESID 84 (N): CA 52.672 52.672 53.258 -0.586 RESID 84 (N): CB 39.691 39.691 38.343 1.348 RESID 84 (N): H 7.612 7.612 7.871 -0.259 RESID 85 (A): N 119.819 119.819 121.169 -1.350 RESID 85 (A): HA 4.249 4.249 4.476 -0.227 RESID 85 (A): C 178.113 178.113 177.437 0.676 RESID 85 (A): CA 53.065 53.065 51.771 1.294 RESID 85 (A): CB 19.820 19.820 19.684 0.136 RESID 85 (A): H 7.558 7.558 7.043 0.515 RESID 86 (H): N 118.388 118.388 120.989 -2.601 RESID 86 (H): HA 4.405 4.405 4.623 -0.218 RESID 86 (H): C 175.333 175.333 175.345 -0.012 RESID 86 (H): CA 55.619 55.619 56.343 -0.724 RESID 86 (H): CB 29.198 29.198 30.656 -1.458 RESID 86 (H): H 8.280 8.280 8.375 -0.095 RESID 87 (I): N 126.618 126.618 125.249 1.369 RESID 87 (I): HA 4.055 4.055 4.322 -0.267 RESID 87 (I): C 174.718 174.718 176.030 -1.312 RESID 87 (I): CA 59.427 59.427 59.495 -0.069 RESID 87 (I): CB 37.442 37.442 38.233 -0.791 RESID 87 (I): H 7.873 7.873 8.546 -0.673 RESID 88 (D): N 124.684 124.684 125.115 -0.431 RESID 88 (D): HA 4.512 4.512 4.538 -0.026 RESID 88 (D): C 176.506 176.506 175.488 1.018 RESID 88 (D): CA 53.237 53.237 54.498 -1.261 RESID 88 (D): CB 43.761 43.761 42.600 1.161 RESID 88 (D): H 8.572 8.572 8.632 -0.060 RESID 89 (Y): N 122.959 122.959 125.242 -2.283 RESID 89 (Y): HA 4.379 4.379 4.825 -0.446 RESID 89 (Y): C 176.631 176.631 175.527 1.104 RESID 89 (Y): CA 58.629 58.629 56.874 1.755 RESID 89 (Y): CB 38.462 38.462 38.471 -0.009 RESID 89 (Y): H 8.533 8.533 8.755 -0.222 RESID 90 (T): N 115.232 115.232 114.488 0.744 RESID 90 (T): HA 3.974 3.974 4.506 -0.532 RESID 90 (T): C 176.298 176.298 175.513 0.785 RESID 90 (T): CA 65.610 65.610 62.899 2.711 RESID 90 (T): CB 68.758 68.758 70.668 -1.909 RESID 90 (T): H 8.024 8.024 8.811 -0.787 RESID 91 (T): N 112.253 112.253 112.125 0.128 RESID 91 (T): HA 4.290 4.290 4.499 -0.209 RESID 91 (T): C 174.644 174.644 174.355 0.289 RESID 91 (T): CA 61.288 61.288 62.494 -1.206 RESID 91 (T): CB 69.418 69.418 70.868 -1.450 RESID 91 (T): H 8.013 8.013 8.922 -0.909 RESID 92 (K): N 121.833 121.833 121.625 0.208 RESID 92 (K): HA 4.459 4.459 4.795 -0.336 RESID 92 (K): CA 54.432 54.432 53.592 0.840 RESID 92 (K): CB 29.423 29.423 35.821 -6.398 RESID 92 (K): H 7.883 7.883 7.850 0.033 RESID 93 (P): HA 4.211 4.211 4.928 -0.717 RESID 93 (P): C 176.775 176.775 175.684 1.091 RESID 93 (P): CA 63.385 63.385 62.966 0.419 RESID 93 (P): CB 32.214 32.214 30.990 1.224 RESID 94 (A): N 122.487 122.487 125.570 -3.083 RESID 94 (A): HA 4.865 4.865 4.842 0.023 RESID 94 (A): C 175.790 175.790 175.402 0.388 RESID 94 (A): CA 51.011 51.011 51.047 -0.036 RESID 94 (A): CB 22.840 22.840 22.671 0.169 RESID 94 (A): H 8.072 8.072 8.013 0.059 RESID 95 (I): N 120.526 120.526 121.437 -0.911 RESID 95 (I): HA 4.291 4.291 4.517 -0.226 RESID 95 (I): C 175.063 175.063 176.064 -1.001 RESID 95 (I): CA 60.430 60.430 61.018 -0.588 RESID 95 (I): CB 40.656 40.656 39.003 1.653 RESID 95 (I): H 8.099 8.099 8.587 -0.488 RESID 96 (I): N 126.053 126.053 127.650 -1.597 RESID 96 (I): HA 4.954 4.954 4.470 0.484 RESID 96 (I): C 175.609 175.609 175.694 -0.085 RESID 96 (I): CA 60.290 60.290 61.062 -0.772 RESID 96 (I): CB 39.899 39.899 37.958 1.941 RESID 96 (I): H 9.393 9.393 8.736 0.657 RESID 97 (F): N 120.455 120.455 125.500 -5.045 RESID 97 (F): HA 6.017 6.017 5.019 0.998 RESID 97 (F): C 177.044 177.044 174.629 2.415 RESID 97 (F): CA 55.769 55.769 56.864 -1.095 RESID 97 (F): CB 43.686 43.686 43.218 0.468 RESID 97 (F): H 8.626 8.626 8.506 0.120 RESID 98 (R): N 117.253 117.253 124.274 -7.021 RESID 98 (R): HA 5.441 5.441 5.015 0.426 RESID 98 (R): C 176.125 176.125 175.041 1.084 RESID 98 (R): CA 54.963 54.963 54.562 0.401 RESID 98 (R): CB 35.621 35.621 30.961 4.660 RESID 98 (R): H 9.041 9.041 8.918 0.123 RESID 99 (I): N 120.894 120.894 124.805 -3.911 RESID 99 (I): HA 5.019 5.019 5.061 -0.042 RESID 99 (I): C 174.486 174.486 173.827 0.659 RESID 99 (I): CA 60.934 60.934 60.242 0.692 RESID 99 (I): CB 41.415 41.415 42.139 -0.724 RESID 99 (I): H 8.499 8.499 7.823 0.676 RESID 100 (A): N 127.368 127.368 127.305 0.063 RESID 100 (A): HA 4.888 4.888 4.916 -0.028 RESID 100 (A): C 175.044 175.044 174.830 0.214 RESID 100 (A): CA 51.356 51.356 50.492 0.864 RESID 100 (A): CB 24.590 24.590 23.219 1.371 RESID 100 (A): H 8.779 8.779 8.467 0.312 RESID 101 (A): N 123.472 123.472 123.212 0.260 RESID 101 (A): HA 5.118 5.118 3.948 1.170 RESID 101 (A): C 174.314 174.314 176.578 -2.264 RESID 101 (A): CA 50.568 50.568 50.026 0.542 RESID 101 (A): CB 24.621 24.621 19.248 5.373 RESID 101 (A): H 9.955 9.955 8.366 1.589 RESID 102 (R): N 119.295 119.295 125.110 -5.815 RESID 102 (R): HA 4.591 4.591 3.852 0.739 RESID 102 (R): C 176.649 176.649 174.601 2.048 RESID 102 (R): CA 54.071 54.071 56.079 -2.008 RESID 102 (R): CB 33.170 33.170 29.765 3.405 RESID 102 (R): H 8.474 8.474 7.757 0.717 RESID 103 (N): N 124.198 124.198 120.846 3.352 RESID 103 (N): HA 5.454 5.454 5.281 0.173 RESID 103 (N): C 176.327 176.327 176.120 0.207 RESID 103 (N): CA 51.304 51.304 51.457 -0.153 RESID 103 (N): CB 39.659 39.659 41.587 -1.928 RESID 103 (N): H 7.816 7.816 7.949 -0.133 RESID 104 (E): N 115.270 115.270 118.969 -3.699 RESID 104 (E): HA 3.853 3.853 3.933 -0.080 RESID 104 (E): C 177.716 177.716 177.455 0.261 RESID 104 (E): CA 59.905 59.905 59.099 0.806 RESID 104 (E): CB 29.164 29.164 29.502 -0.338 RESID 104 (E): H 9.416 9.416 8.409 1.007 RESID 105 (K): N 116.576 116.576 117.025 -0.449 RESID 105 (K): HA 4.262 4.262 4.161 0.101 RESID 105 (K): C 177.667 177.667 177.293 0.374 RESID 105 (K): CA 57.055 57.055 56.610 0.445 RESID 105 (K): CB 33.051 33.051 32.831 0.220 RESID 105 (K): H 7.737 7.737 8.136 -0.399 RESID 106 (G): N 104.067 104.067 106.009 -1.942 RESID 106 (G): C 172.796 172.796 173.144 -0.348 RESID 106 (G): CA 45.916 45.916 44.255 1.661 RESID 106 (G): H 7.906 7.906 7.452 0.454 RESID 107 (Y): N 117.296 117.296 121.141 -3.845 RESID 107 (Y): HA 4.749 4.749 4.467 0.282 RESID 107 (Y): C 178.772 178.772 176.148 2.624 RESID 107 (Y): CA 59.800 59.800 58.063 1.737 RESID 107 (Y): CB 40.566 40.566 36.333 4.233 RESID 107 (Y): H 8.378 8.378 8.308 0.070 RESID 108 (G): N 107.379 107.379 112.579 -5.200 RESID 108 (G): CA 44.262 44.262 45.469 -1.207 RESID 108 (G): H 8.651 8.651 8.308 0.343 RESID 109 (P): CA 61.945 61.945 62.401 -0.456 RESID 110 (A): HA 4.871 4.871 4.682 0.189 RESID 110 (A): C 179.404 179.404 176.755 2.649 RESID 110 (A): CA 50.268 50.268 52.078 -1.810 RESID 110 (A): CB 20.115 20.115 21.156 -1.041 RESID 111 (T): N 118.432 118.432 118.951 -0.519 RESID 111 (T): HA 4.396 4.396 4.270 0.126 RESID 111 (T): C 173.449 173.449 174.090 -0.641 RESID 111 (T): CA 61.721 61.721 62.718 -0.997 RESID 111 (T): CB 69.967 69.967 69.673 0.294 RESID 111 (T): H 8.810 8.810 8.296 0.514 RESID 112 (Q): N 127.590 127.590 125.900 1.690 RESID 112 (Q): HA 5.337 5.337 4.648 0.689 RESID 112 (Q): C 175.442 175.442 175.268 0.174 RESID 112 (Q): CA 54.803 54.803 54.946 -0.143 RESID 112 (Q): CB 31.753 31.753 29.009 2.744 RESID 112 (Q): H 8.698 8.698 8.704 -0.006 RESID 113 (V): N 123.646 123.646 126.217 -2.571 RESID 113 (V): HA 4.574 4.574 4.140 0.434 RESID 113 (V): C 173.891 173.891 174.823 -0.932 RESID 113 (V): CA 60.284 60.284 63.135 -2.851 RESID 113 (V): CB 36.064 36.064 32.629 3.435 RESID 113 (V): H 9.101 9.101 8.350 0.751 RESID 114 (R): N 122.944 122.944 122.904 0.040 RESID 114 (R): HA 4.933 4.933 5.305 -0.372 RESID 114 (R): C 175.683 175.683 174.793 0.890 RESID 114 (R): CA 54.749 54.749 54.679 0.070 RESID 114 (R): CB 32.053 32.053 33.031 -0.978 RESID 114 (R): H 8.434 8.434 8.392 0.042 RESID 115 (W): N 126.067 126.067 124.918 1.149 RESID 115 (W): HA 5.257 5.257 4.963 0.294 RESID 115 (W): CA 54.521 54.521 56.684 -2.163 RESID 115 (W): CB 30.048 30.048 31.268 -1.220 RESID 115 (W): H 9.944 9.944 8.668 1.276 RESID 116 (L): N 130.031 130.031 126.046 3.985 RESID 116 (L): HA 4.263 4.263 4.438 -0.175 RESID 116 (L): CA 55.697 55.697 53.337 2.360 RESID 116 (L): CB 41.727 41.727 42.650 -0.923 RESID 116 (L): H 8.722 8.722 8.456 0.266 RESID 117 (Q): N 124.737 124.737 114.419 10.318 RESID 117 (Q): HA 4.048 4.048 3.838 0.210 RESID 117 (Q): CA 57.436 57.436 57.290 0.146 RESID 117 (Q): CB 31.668 31.668 28.560 3.108 RESID 117 (Q): H 7.453 7.453 8.729 -1.276 RESID 118 (E): N 118.531 118.531 118.965 -0.434 RESID 118 (E): HA 3.395 3.395 4.206 -0.811 RESID 118 (E): CA 54.682 54.682 56.441 -1.759 RESID 118 (E): CB 29.372 29.372 28.159 1.213 RESID 118 (E): H 7.891 7.891 8.155 -0.264 RESID 119 (T): N 121.831 121.831 116.067 5.764 RESID 119 (T): HA 4.267 4.267 4.495 -0.228 RESID 119 (T): CA 55.604 55.604 60.996 -5.392 RESID 119 (T): CB 69.285 69.285 69.672 -0.387 RESID 119 (T): H 7.892 7.892 7.863 0.029 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.609 ----- ----- RESID 8 (G): -6.937 ----- ----- -0.251 ----- -0.352 RESID 9 (A): -1.443 0.700 ----- -1.744 0.858 -0.060 RESID 10 (P): ----- -0.358 ----- 0.454 0.362 ----- RESID 11 (C): -3.010 0.250 -1.796 -0.834 0.930 -0.014 RESID 12 (A): -1.887 -0.059 -1.002 -0.530 -0.320 -0.084 RESID 13 (I): -1.649 0.415 0.977 -0.338 -0.445 -0.044 RESID 14 (K): 1.985 0.004 0.766 0.736 -1.117 0.876 RESID 15 (I): -2.052 -0.117 0.396 0.536 0.730 -0.404 RESID 16 (S): -3.243 -0.048 0.423 -0.534 0.678 0.523 RESID 17 (K): -0.815 -0.168 -0.132 0.510 0.848 0.133 RESID 18 (S): 5.427 0.050 ----- 0.345 0.396 -0.201 RESID 19 (P): ----- -0.127 0.901 0.712 0.319 ----- RESID 20 (D): -3.484 -0.045 0.641 0.264 -0.530 -0.334 RESID 21 (G): -0.632 ----- 0.458 0.182 ----- 0.037 RESID 22 (A): 0.435 -0.483 0.446 -0.137 -0.486 0.616 RESID 23 (H): -2.377 0.647 -0.262 -2.236 0.850 0.199 RESID 24 (L): 0.148 1.245 1.374 1.297 4.394 0.478 RESID 25 (T): -1.961 0.186 0.162 0.792 0.420 0.765 RESID 26 (W): -3.249 0.068 -0.902 -0.054 -2.154 -1.030 RESID 27 (E): -3.241 -0.170 ----- -0.906 -1.585 0.142 RESID 28 (P): ----- -0.357 ----- 3.786 0.780 ----- RESID 29 (P): ----- -0.166 ----- -0.823 0.328 ----- RESID 30 (S): -4.875 -0.754 ----- -1.154 2.133 -0.243 RESID 31 (V): -7.848 -0.096 ----- -0.567 0.313 0.069 RESID 32 (T): 6.822 -0.378 ----- -0.574 -8.146 0.250 RESID 33 (S): 0.531 -0.125 -0.615 1.394 -1.048 -0.046 RESID 34 (G): -3.376 ----- -0.698 -0.947 ----- -0.214 RESID 35 (K): -3.472 0.069 0.675 -0.129 2.538 0.133 RESID 36 (I): -1.079 0.163 0.616 -3.655 -3.196 0.439 RESID 37 (I): 3.283 -0.313 0.616 0.008 -0.495 -0.408 RESID 38 (E): -2.112 -0.463 -1.911 0.477 1.104 -0.367 RESID 39 (Y): 0.959 0.691 1.313 -0.041 0.725 0.588 RESID 40 (S): -4.211 1.121 1.054 1.730 3.419 -0.203 RESID 41 (V): -3.667 0.073 0.877 -0.562 0.747 0.146 RESID 42 (Y): -1.081 0.845 1.077 -0.001 2.655 0.871 RESID 43 (L): -2.371 0.736 1.188 0.674 3.016 0.699 RESID 44 (A): -1.137 -1.065 1.199 0.718 -1.532 -0.298 RESID 45 (I): 3.474 -0.134 0.624 0.966 0.262 0.654 RESID 46 (Q): -1.183 0.343 1.050 -1.134 2.614 -0.275 RESID 47 (S): 0.501 -0.372 1.481 0.388 -0.840 0.198 RESID 48 (S): 1.951 -0.213 ----- 0.301 -0.692 -0.302 RESID 49 (Q): -0.722 0.082 0.337 -0.875 0.477 0.855 RESID 50 (A): 1.730 0.366 1.508 -0.108 1.994 -0.650 RESID 51 (S): -1.602 0.197 1.517 -5.507 -0.326 0.146 RESID 52 (G): -5.458 ----- 2.287 0.184 ----- 0.559 RESID 53 (E): -2.380 -0.283 ----- 0.862 -0.787 -0.021 RESID 54 (P): ----- -0.163 0.858 1.068 0.074 ----- RESID 55 (K): 2.319 0.312 1.929 -0.346 1.304 -0.358 RESID 56 (S): 3.494 0.358 1.000 0.611 1.324 -0.363 RESID 57 (S): 2.184 -0.110 0.577 0.074 0.072 0.195 RESID 58 (T): 1.020 -0.087 ----- 1.700 0.828 0.217 RESID 59 (P): ----- -0.108 0.320 -0.684 1.123 ----- RESID 60 (A): -5.415 0.258 1.500 -0.162 2.062 -0.422 RESID 61 (Q): 4.362 0.502 0.770 -0.249 3.426 -0.307 RESID 62 (L): 4.362 0.171 0.627 -1.231 1.808 0.287 RESID 63 (A): 5.421 -0.209 0.958 -0.459 -1.622 0.889 RESID 64 (F): -1.098 -0.341 0.730 1.657 -0.677 -0.231 RESID 65 (M): 1.993 0.116 ----- -0.647 2.355 0.689 RESID 66 (R): -0.851 -0.286 1.036 1.039 1.980 -0.564 RESID 67 (V): 0.188 0.565 -0.159 -1.578 1.371 0.638 RESID 68 (Y): -2.117 0.513 -1.801 -1.393 5.220 -0.074 RESID 69 (C): 4.485 0.843 -0.255 -0.209 -0.723 -0.768 RESID 70 (G): 3.924 ----- ----- 2.118 ----- 0.730 RESID 71 (P): ----- 0.137 ----- ----- 0.671 ----- RESID 72 (S): -3.429 0.381 ----- -0.720 -0.203 -0.686 RESID 73 (P): ----- -0.213 ----- -0.493 -0.126 ----- RESID 74 (S): -1.616 -1.032 ----- 0.265 -1.475 -0.726 RESID 75 (C): 4.152 -1.139 -1.912 5.283 -5.343 -2.710 RESID 76 (L): -1.946 0.324 0.257 -1.590 1.827 -0.354 RESID 77 (V): 6.976 -0.107 0.727 0.935 -2.457 1.235 RESID 78 (Q): -0.911 -0.050 1.002 0.388 1.206 0.240 RESID 79 (S): -5.275 -0.067 1.195 0.703 -0.099 -0.098 RESID 80 (S): -1.956 -0.021 2.083 0.642 -0.127 -0.109 RESID 81 (S): -0.311 0.007 -0.417 1.149 -0.459 -0.386 RESID 82 (L): -4.135 -0.222 0.156 -0.501 0.744 -0.004 RESID 83 (S): -4.244 0.116 -0.115 -0.702 0.419 -1.060 RESID 84 (N): -1.848 0.264 0.477 -0.586 1.348 -0.259 RESID 85 (A): -1.350 -0.227 0.676 1.294 0.136 0.515 RESID 86 (H): -2.601 -0.218 -0.012 -0.724 -1.458 -0.095 RESID 87 (I): 1.369 -0.267 -1.312 -0.069 -0.791 -0.673 RESID 88 (D): -0.431 -0.026 1.018 -1.261 1.161 -0.060 RESID 89 (Y): -2.283 -0.446 1.104 1.755 -0.009 -0.222 RESID 90 (T): 0.744 -0.532 0.785 2.711 -1.909 -0.787 RESID 91 (T): 0.128 -0.209 0.289 -1.206 -1.450 -0.909 RESID 92 (K): 0.208 -0.336 ----- 0.840 -6.398 0.033 RESID 93 (P): ----- -0.717 1.091 0.419 1.224 ----- RESID 94 (A): -3.083 0.023 0.388 -0.036 0.169 0.059 RESID 95 (I): -0.911 -0.226 -1.001 -0.588 1.653 -0.488 RESID 96 (I): -1.597 0.484 -0.085 -0.772 1.941 0.657 RESID 97 (F): -5.045 0.998 2.415 -1.095 0.468 0.120 RESID 98 (R): -7.021 0.426 1.084 0.401 4.660 0.123 RESID 99 (I): -3.911 -0.042 0.659 0.692 -0.724 0.676 RESID 100 (A): 0.063 -0.028 0.214 0.864 1.371 0.312 RESID 101 (A): 0.260 1.170 -2.264 0.542 5.373 1.589 RESID 102 (R): -5.815 0.739 2.048 -2.008 3.405 0.717 RESID 103 (N): 3.352 0.173 0.207 -0.153 -1.928 -0.133 RESID 104 (E): -3.699 -0.080 0.261 0.806 -0.338 1.007 RESID 105 (K): -0.449 0.101 0.374 0.445 0.220 -0.399 RESID 106 (G): -1.942 ----- -0.348 1.661 ----- 0.454 RESID 107 (Y): -3.845 0.282 2.624 1.737 4.233 0.070 RESID 108 (G): -5.200 ----- ----- -1.207 ----- 0.343 RESID 109 (P): ----- ----- ----- -0.456 ----- ----- RESID 110 (A): ----- 0.189 2.649 -1.810 -1.041 ----- RESID 111 (T): -0.519 0.126 -0.641 -0.997 0.294 0.514 RESID 112 (Q): 1.690 0.689 0.174 -0.143 2.744 -0.006 RESID 113 (V): -2.571 0.434 -0.932 -2.851 3.435 0.751 RESID 114 (R): 0.040 -0.372 0.890 0.070 -0.978 0.042 RESID 115 (W): 1.149 0.294 ----- -2.163 -1.220 1.276 RESID 116 (L): 3.985 -0.175 ----- 2.360 -0.923 0.266 RESID 117 (Q): 10.318 0.210 ----- 0.146 3.108 -1.276 RESID 118 (E): -0.434 -0.811 ----- -1.759 1.213 -0.264 RESID 119 (T): 5.764 -0.228 ----- -5.392 -0.387 0.029 DATA CS_STAT_INFO N RMS: 3.352 ppm Count: 102 Average Difference: 0.701 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 105 Average Difference: -0.038 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 85 Average Difference: -0.477 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 5.696 ppm Count: 113 Average Difference: 0.584 +/- 5.691 ppm DATA CS_STAT_INFO CB RMS: 2.100 ppm Count: 105 Average Difference: -0.398 +/- 2.072 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 102 Average Difference: -0.032 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.543 -1.671 RESID 6 (F): HA 4.790 4.790 4.900 -0.110 RESID 6 (F): CA 56.026 56.026 55.373 0.653 RESID 6 (F): CB 38.260 38.260 39.759 -1.499 RESID 6 (F): H 7.818 7.818 7.830 -0.012 RESID 7 (P): CA 4.186 4.186 63.138 -58.952 RESID 8 (G): N 101.657 101.657 107.458 -5.801 RESID 8 (G): CA 44.176 44.176 43.879 0.297 RESID 8 (G): H 7.927 7.927 7.616 0.311 RESID 9 (A): N 120.767 120.767 121.844 -1.077 RESID 9 (A): HA 4.865 4.865 4.069 0.796 RESID 9 (A): CA 50.198 50.198 51.598 -1.400 RESID 9 (A): CB 18.937 18.937 17.634 1.304 RESID 9 (A): H 8.235 8.235 7.879 0.356 RESID 10 (P): HA 4.357 4.357 4.673 -0.316 RESID 10 (P): CA 63.312 63.312 62.944 0.368 RESID 10 (P): CB 32.811 32.811 32.370 0.441 RESID 11 (C): N 114.905 114.905 120.421 -5.516 RESID 11 (C): HA 4.938 4.938 4.735 0.203 RESID 11 (C): C 172.706 172.706 174.858 -2.152 RESID 11 (C): CA 56.838 56.838 57.792 -0.954 RESID 11 (C): CB 32.139 32.139 30.391 1.748 RESID 11 (C): H 8.084 8.084 7.942 0.142 RESID 12 (A): N 120.844 120.844 121.726 -0.882 RESID 12 (A): HA 3.927 3.927 4.126 -0.199 RESID 12 (A): C 176.005 176.005 177.019 -1.014 RESID 12 (A): CA 52.764 52.764 53.622 -0.858 RESID 12 (A): CB 17.596 17.596 17.595 0.001 RESID 12 (A): H 8.535 8.535 8.481 0.054 RESID 13 (I): N 116.800 116.800 119.199 -2.399 RESID 13 (I): HA 4.453 4.453 4.258 0.195 RESID 13 (I): C 177.506 177.506 175.897 1.609 RESID 13 (I): CA 62.335 62.335 62.789 -0.454 RESID 13 (I): CB 37.868 37.868 38.718 -0.850 RESID 13 (I): H 7.802 7.802 7.864 -0.062 RESID 14 (K): N 129.030 129.030 127.499 1.531 RESID 14 (K): HA 4.597 4.597 4.649 -0.052 RESID 14 (K): C 175.508 175.508 174.583 0.925 RESID 14 (K): CA 55.552 55.552 54.774 0.778 RESID 14 (K): CB 35.288 35.288 36.423 -1.135 RESID 14 (K): H 9.249 9.249 8.538 0.711 RESID 15 (I): N 121.333 121.333 118.708 2.625 RESID 15 (I): HA 4.584 4.584 4.967 -0.383 RESID 15 (I): C 175.983 175.983 175.429 0.554 RESID 15 (I): CA 60.808 60.808 59.730 1.078 RESID 15 (I): CB 40.620 40.620 42.033 -1.413 RESID 15 (I): H 8.231 8.231 8.302 -0.071 RESID 16 (S): N 120.251 120.251 117.544 2.707 RESID 16 (S): HA 4.933 4.933 4.824 0.109 RESID 16 (S): C 173.725 173.725 172.945 0.780 RESID 16 (S): CA 56.656 56.656 57.235 -0.579 RESID 16 (S): CB 65.750 65.750 66.109 -0.359 RESID 16 (S): H 8.694 8.694 8.873 -0.179 RESID 17 (K): N 124.155 124.155 125.114 -0.959 RESID 17 (K): HA 4.660 4.660 4.200 0.460 RESID 17 (K): C 175.815 175.815 175.632 0.183 RESID 17 (K): CA 57.275 57.275 57.354 -0.079 RESID 17 (K): CB 34.566 34.566 33.413 1.153 RESID 17 (K): H 8.985 8.985 8.852 0.133 RESID 18 (S): N 121.663 121.663 119.432 2.231 RESID 18 (S): HA 5.076 5.076 4.998 0.078 RESID 18 (S): CA 56.676 56.676 55.608 1.068 RESID 18 (S): CB 64.993 64.993 64.666 0.327 RESID 18 (S): H 8.555 8.555 8.147 0.408 RESID 19 (P): HA 4.334 4.334 4.535 -0.201 RESID 19 (P): C 177.406 177.406 176.248 1.158 RESID 19 (P): CA 65.489 65.489 64.719 0.770 RESID 19 (P): CB 32.065 32.065 32.122 -0.057 RESID 20 (D): N 110.573 110.573 114.197 -3.624 RESID 20 (D): HA 4.679 4.679 4.897 -0.218 RESID 20 (D): C 176.667 176.667 176.253 0.414 RESID 20 (D): CA 53.558 53.558 52.538 1.020 RESID 20 (D): CB 41.423 41.423 41.032 0.391 RESID 20 (D): H 8.019 8.019 8.415 -0.396 RESID 21 (G): N 107.592 107.592 106.611 0.981 RESID 21 (G): C 172.365 172.365 172.371 -0.006 RESID 21 (G): CA 45.730 45.730 45.164 0.566 RESID 21 (G): H 7.623 7.623 7.388 0.235 RESID 22 (A): N 123.764 123.764 122.915 0.849 RESID 22 (A): HA 4.787 4.787 5.135 -0.348 RESID 22 (A): C 175.801 175.801 176.360 -0.559 RESID 22 (A): CA 50.779 50.779 49.964 0.815 RESID 22 (A): CB 21.134 21.134 21.218 -0.084 RESID 22 (A): H 8.704 8.704 8.171 0.533 RESID 23 (H): N 120.666 120.666 124.773 -4.107 RESID 23 (H): HA 4.981 4.981 4.288 0.693 RESID 23 (H): C 174.199 174.199 173.961 0.238 RESID 23 (H): CA 54.267 54.267 58.391 -4.123 RESID 23 (H): CB 29.989 29.989 29.471 0.518 RESID 23 (H): H 9.088 9.088 8.634 0.454 RESID 24 (L): N 127.467 127.467 125.650 1.817 RESID 24 (L): HA 5.180 5.180 5.120 0.060 RESID 24 (L): C 176.430 176.430 176.154 0.276 RESID 24 (L): CA 55.528 55.528 53.228 2.300 RESID 24 (L): CB 44.957 44.957 45.400 -0.443 RESID 24 (L): H 8.702 8.702 7.809 0.893 RESID 25 (T): N 111.459 111.459 114.193 -2.734 RESID 25 (T): HA 4.186 4.186 3.886 0.300 RESID 25 (T): C 172.720 172.720 172.303 0.417 RESID 25 (T): CA 60.798 60.798 60.186 0.612 RESID 25 (T): CB 72.021 72.021 70.927 1.094 RESID 25 (T): H 8.643 8.643 8.347 0.296 RESID 26 (W): N 117.073 117.073 121.326 -4.253 RESID 26 (W): HA 5.033 5.033 5.240 -0.207 RESID 26 (W): C 173.425 173.425 173.951 -0.526 RESID 26 (W): CA 56.687 56.687 55.838 0.849 RESID 26 (W): CB 30.157 30.157 30.859 -0.702 RESID 26 (W): H 7.301 7.301 7.296 0.005 RESID 27 (E): N 115.563 115.563 119.404 -3.841 RESID 27 (E): HA 4.822 4.822 4.913 -0.091 RESID 27 (E): CA 52.889 52.889 53.217 -0.328 RESID 27 (E): CB 30.830 30.830 32.877 -2.047 RESID 27 (E): H 8.753 8.753 8.308 0.445 RESID 28 (P): HA 4.339 4.339 4.778 -0.439 RESID 28 (P): CA 65.547 65.547 61.665 3.882 RESID 28 (P): CB 32.141 32.141 31.216 0.925 RESID 29 (P): HA 4.285 4.285 4.564 -0.279 RESID 29 (P): CA 61.980 61.980 62.875 -0.895 RESID 29 (P): CB 32.884 32.884 32.573 0.311 RESID 30 (S): N 110.838 110.838 119.118 -8.280 RESID 30 (S): HA 3.910 3.910 4.793 -0.883 RESID 30 (S): CA 56.967 56.967 58.239 -1.272 RESID 30 (S): CB 64.771 64.771 62.739 2.032 RESID 30 (S): H 8.317 8.317 8.608 -0.291 RESID 31 (V): N 114.209 114.209 118.012 -3.803 RESID 31 (V): HA 4.208 4.208 4.271 -0.063 RESID 31 (V): CA 61.780 61.780 61.867 -0.087 RESID 31 (V): CB 32.771 32.771 32.912 -0.141 RESID 31 (V): H 8.320 8.320 7.805 0.515 RESID 32 (T): N 119.600 119.600 112.732 6.868 RESID 32 (T): HA 4.179 4.179 4.662 -0.483 RESID 32 (T): CA 60.465 60.465 60.774 -0.309 RESID 32 (T): CB 63.211 63.211 71.683 -8.472 RESID 32 (T): H 7.828 7.828 7.741 0.087 RESID 33 (S): N 115.967 115.967 117.324 -1.357 RESID 33 (S): HA 4.179 4.179 4.287 -0.108 RESID 33 (S): C 174.332 174.332 175.262 -0.930 RESID 33 (S): CA 60.428 60.428 59.400 1.028 RESID 33 (S): CB 62.209 62.209 63.280 -1.071 RESID 33 (S): H 8.292 8.292 8.358 -0.066 RESID 34 (G): N 106.879 106.879 109.456 -2.577 RESID 34 (G): C 173.709 173.709 173.647 0.062 RESID 34 (G): CA 44.371 44.371 44.423 -0.052 RESID 34 (G): H 7.848 7.848 8.036 -0.188 RESID 35 (K): N 122.205 122.205 124.180 -1.975 RESID 35 (K): HA 4.310 4.310 4.407 -0.097 RESID 35 (K): C 176.262 176.262 175.572 0.690 RESID 35 (K): CA 55.671 55.671 55.008 0.663 RESID 35 (K): CB 34.247 34.247 32.707 1.540 RESID 35 (K): H 8.628 8.628 8.434 0.194 RESID 36 (I): N 120.178 120.178 123.671 -3.493 RESID 36 (I): HA 4.121 4.121 3.913 0.208 RESID 36 (I): C 177.751 177.751 176.764 0.987 RESID 36 (I): CA 58.921 58.921 62.416 -3.495 RESID 36 (I): CB 35.312 35.312 38.593 -3.281 RESID 36 (I): H 8.344 8.344 8.124 0.220 RESID 37 (I): N 122.285 122.285 120.575 1.710 RESID 37 (I): HA 4.217 4.217 4.565 -0.348 RESID 37 (I): C 176.085 176.085 175.992 0.093 RESID 37 (I): CA 60.942 60.942 61.050 -0.108 RESID 37 (I): CB 39.799 39.799 40.326 -0.527 RESID 37 (I): H 8.460 8.460 8.998 -0.538 RESID 38 (E): N 116.489 116.489 118.790 -2.301 RESID 38 (E): HA 4.169 4.169 4.783 -0.614 RESID 38 (E): C 171.864 171.864 174.289 -2.425 RESID 38 (E): CA 55.976 55.976 55.424 0.552 RESID 38 (E): CB 34.480 34.480 33.579 0.901 RESID 38 (E): H 7.143 7.143 8.029 -0.886 RESID 39 (Y): N 118.418 118.418 117.625 0.793 RESID 39 (Y): HA 5.695 5.695 5.185 0.510 RESID 39 (Y): C 176.190 176.190 175.218 0.972 RESID 39 (Y): CA 56.911 56.911 57.246 -0.335 RESID 39 (Y): CB 43.736 43.736 43.107 0.629 RESID 39 (Y): H 8.860 8.860 8.385 0.475 RESID 40 (S): N 111.613 111.613 114.704 -3.091 RESID 40 (S): HA 5.497 5.497 3.901 1.596 RESID 40 (S): C 172.888 172.888 171.928 0.960 RESID 40 (S): CA 58.729 58.729 56.780 1.949 RESID 40 (S): CB 69.596 69.596 66.623 2.973 RESID 40 (S): H 8.705 8.705 8.355 0.350 RESID 41 (V): N 119.202 119.202 121.321 -2.119 RESID 41 (V): HA 4.836 4.836 4.629 0.207 RESID 41 (V): C 175.106 175.106 173.954 1.152 RESID 41 (V): CA 60.666 60.666 61.521 -0.855 RESID 41 (V): CB 34.691 34.691 34.434 0.257 RESID 41 (V): H 8.428 8.428 7.809 0.619 RESID 42 (Y): N 124.792 124.792 125.344 -0.552 RESID 42 (Y): HA 5.496 5.496 4.966 0.530 RESID 42 (Y): C 174.659 174.659 173.797 0.862 RESID 42 (Y): CA 55.760 55.760 56.121 -0.361 RESID 42 (Y): CB 42.396 42.396 42.019 0.377 RESID 42 (Y): H 9.773 9.773 9.285 0.488 RESID 43 (L): N 123.210 123.210 124.119 -0.909 RESID 43 (L): HA 5.253 5.253 4.933 0.320 RESID 43 (L): C 176.296 176.296 175.165 1.131 RESID 43 (L): CA 53.346 53.346 53.047 0.299 RESID 43 (L): CB 48.549 48.549 46.031 2.518 RESID 43 (L): H 9.368 9.368 8.854 0.514 RESID 44 (A): N 127.556 127.556 129.523 -1.967 RESID 44 (A): HA 4.324 4.324 4.519 -0.195 RESID 44 (A): C 178.318 178.318 176.554 1.764 RESID 44 (A): CA 51.744 51.744 51.817 -0.073 RESID 44 (A): CB 18.649 18.649 18.909 -0.260 RESID 44 (A): H 8.366 8.366 8.260 0.106 RESID 45 (I): N 119.672 119.672 120.739 -1.067 RESID 45 (I): HA 4.743 4.743 5.165 -0.422 RESID 45 (I): C 175.937 175.937 175.078 0.859 RESID 45 (I): CA 60.120 60.120 57.289 2.831 RESID 45 (I): CB 41.789 41.789 40.926 0.863 RESID 45 (I): H 8.599 8.599 8.270 0.329 RESID 46 (Q): N 120.248 120.248 121.565 -1.317 RESID 46 (Q): HA 4.407 4.407 4.288 0.119 RESID 46 (Q): C 176.355 176.355 175.846 0.509 RESID 46 (Q): CA 55.814 55.814 56.335 -0.521 RESID 46 (Q): CB 29.840 29.840 28.874 0.966 RESID 46 (Q): H 8.207 8.207 8.236 -0.029 RESID 47 (S): N 117.541 117.541 117.049 0.492 RESID 47 (S): HA 4.445 4.445 4.245 0.200 RESID 47 (S): C 175.100 175.100 173.077 2.023 RESID 47 (S): CA 57.957 57.957 59.536 -1.579 RESID 47 (S): CB 64.188 64.188 62.172 2.016 RESID 47 (S): H 8.316 8.316 9.047 -0.731 RESID 48 (S): N 116.421 116.421 117.191 -0.770 RESID 48 (S): HA 4.446 4.446 4.647 -0.201 RESID 48 (S): CA 58.395 58.395 57.584 0.812 RESID 48 (S): CB 63.932 63.932 64.820 -0.888 RESID 48 (S): H 8.096 8.096 7.839 0.257 RESID 49 (Q): N 120.755 120.755 120.688 0.067 RESID 49 (Q): HA 4.311 4.311 4.564 -0.253 RESID 49 (Q): C 176.420 176.420 174.542 1.878 RESID 49 (Q): CA 55.842 55.842 55.617 0.225 RESID 49 (Q): CB 29.751 29.751 29.353 0.398 RESID 49 (Q): H 8.308 8.308 8.538 -0.230 RESID 50 (A): N 124.199 124.199 122.915 1.284 RESID 50 (A): HA 4.312 4.312 4.535 -0.223 RESID 50 (A): C 178.375 178.375 175.926 2.449 RESID 50 (A): CA 52.620 52.620 51.677 0.943 RESID 50 (A): CB 19.453 19.453 21.364 -1.911 RESID 50 (A): H 8.219 8.219 7.719 0.500 RESID 51 (S): N 113.652 113.652 116.305 -2.653 RESID 51 (S): HA 4.307 4.307 4.712 -0.405 RESID 51 (S): C 175.739 175.739 173.605 2.134 RESID 51 (S): CA 52.695 52.695 59.476 -6.781 RESID 51 (S): CB 62.104 62.104 63.948 -1.844 RESID 51 (S): H 8.148 8.148 8.648 -0.500 RESID 52 (G): N 109.442 109.442 112.802 -3.360 RESID 52 (G): C 174.511 174.511 172.441 2.070 RESID 52 (G): CA 45.398 45.398 45.822 -0.424 RESID 52 (G): H 8.267 8.267 7.979 0.288 RESID 53 (E): N 120.137 120.137 119.688 0.449 RESID 53 (E): HA 4.553 4.553 4.765 -0.212 RESID 53 (E): CA 54.055 54.055 53.654 0.401 RESID 53 (E): CB 29.844 29.844 32.365 -2.522 RESID 53 (E): H 7.951 7.951 8.239 -0.288 RESID 54 (P): HA 4.365 4.365 4.399 -0.034 RESID 54 (P): C 177.830 177.830 176.633 1.197 RESID 54 (P): CA 63.710 63.710 63.779 -0.069 RESID 54 (P): CB 32.712 32.712 31.870 0.842 RESID 55 (K): N 119.406 119.406 119.238 0.168 RESID 55 (K): HA 4.265 4.265 3.975 0.290 RESID 55 (K): C 177.347 177.347 176.467 0.880 RESID 55 (K): CA 56.697 56.697 57.718 -1.021 RESID 55 (K): CB 33.246 33.246 31.013 2.233 RESID 55 (K): H 8.315 8.315 8.682 -0.367 RESID 56 (S): N 114.624 114.624 115.093 -0.469 RESID 56 (S): HA 4.564 4.564 4.470 0.094 RESID 56 (S): C 175.285 175.285 175.404 -0.119 RESID 56 (S): CA 60.090 60.090 60.174 -0.084 RESID 56 (S): CB 63.305 63.305 64.192 -0.886 RESID 56 (S): H 8.090 8.090 7.907 0.183 RESID 57 (S): N 116.016 116.016 115.146 0.870 RESID 57 (S): HA 4.455 4.455 4.727 -0.272 RESID 57 (S): C 174.988 174.988 173.711 1.277 RESID 57 (S): CA 58.332 58.332 59.117 -0.785 RESID 57 (S): CB 63.876 63.876 64.528 -0.652 RESID 57 (S): H 8.224 8.224 8.229 -0.005 RESID 58 (T): N 116.090 116.090 117.925 -1.835 RESID 58 (T): HA 4.602 4.602 4.845 -0.243 RESID 58 (T): CA 59.935 59.935 58.760 1.175 RESID 58 (T): CB 69.773 69.773 68.769 1.004 RESID 58 (T): H 7.939 7.939 8.179 -0.240 RESID 59 (P): HA 4.281 4.281 4.514 -0.233 RESID 59 (P): C 177.272 177.272 175.694 1.578 RESID 59 (P): CA 62.076 62.076 62.754 -0.678 RESID 59 (P): CB 32.778 32.778 30.751 2.027 RESID 60 (A): N 122.319 122.319 126.572 -4.253 RESID 60 (A): HA 4.219 4.219 4.297 -0.078 RESID 60 (A): C 178.277 178.277 176.480 1.797 RESID 60 (A): CA 52.500 52.500 52.297 0.202 RESID 60 (A): CB 19.459 19.459 19.658 -0.199 RESID 60 (A): H 8.156 8.156 8.075 0.081 RESID 61 (Q): N 117.680 117.680 116.320 1.360 RESID 61 (Q): HA 4.278 4.278 3.886 0.392 RESID 61 (Q): C 176.148 176.148 174.163 1.985 RESID 61 (Q): CA 55.525 55.525 56.415 -0.890 RESID 61 (Q): CB 30.044 30.044 27.860 2.184 RESID 61 (Q): H 8.016 8.016 8.274 -0.258 RESID 62 (L): N 121.805 121.805 116.863 4.942 RESID 62 (L): HA 4.129 4.129 4.473 -0.344 RESID 62 (L): C 176.202 176.202 175.588 0.614 RESID 62 (L): CA 54.574 54.574 52.956 1.618 RESID 62 (L): CB 43.290 43.290 43.048 0.242 RESID 62 (L): H 7.968 7.968 7.918 0.050 RESID 63 (A): N 124.947 124.947 123.381 1.566 RESID 63 (A): HA 4.496 4.496 4.516 -0.020 RESID 63 (A): C 176.252 176.252 175.935 0.317 RESID 63 (A): CA 50.798 50.798 51.281 -0.483 RESID 63 (A): CB 20.646 20.646 20.583 0.063 RESID 63 (A): H 8.434 8.434 7.983 0.451 RESID 64 (F): N 117.099 117.099 122.575 -5.476 RESID 64 (F): HA 5.084 5.084 4.965 0.119 RESID 64 (F): C 176.403 176.403 174.941 1.462 RESID 64 (F): CA 57.733 57.733 56.248 1.485 RESID 64 (F): CB 42.810 42.810 42.824 -0.014 RESID 64 (F): H 8.446 8.446 8.657 -0.211 RESID 65 (M): N 120.470 120.470 120.467 0.003 RESID 65 (M): HA 4.902 4.902 4.483 0.419 RESID 65 (M): CA 53.984 53.984 56.397 -2.413 RESID 65 (M): CB 36.825 36.825 33.344 3.481 RESID 65 (M): H 9.050 9.050 8.671 0.379 RESID 66 (R): N 120.685 120.685 117.127 3.558 RESID 66 (R): HA 4.143 4.143 4.180 -0.037 RESID 66 (R): C 176.916 176.916 175.607 1.309 RESID 66 (R): CA 57.962 57.962 57.242 0.720 RESID 66 (R): CB 31.072 31.072 27.617 3.455 RESID 66 (R): H 7.540 7.540 8.242 -0.702 RESID 67 (V): N 117.677 117.677 112.484 5.193 RESID 67 (V): HA 4.714 4.714 3.923 0.791 RESID 67 (V): C 175.777 175.777 176.010 -0.233 RESID 67 (V): CA 60.919 60.919 63.481 -2.562 RESID 67 (V): CB 33.414 33.414 31.405 2.009 RESID 67 (V): H 8.859 8.859 7.847 1.012 RESID 68 (Y): N 120.707 120.707 122.568 -1.861 RESID 68 (Y): HA 4.777 4.777 4.165 0.612 RESID 68 (Y): C 173.712 173.712 174.683 -0.971 RESID 68 (Y): CA 58.305 58.305 59.905 -1.600 RESID 68 (Y): CB 43.056 43.056 37.770 5.286 RESID 68 (Y): H 7.539 7.539 7.565 -0.026 RESID 69 (C): N 127.927 127.927 127.548 0.379 RESID 69 (C): HA 5.069 5.069 4.523 0.546 RESID 69 (C): C 174.094 174.094 172.887 1.207 RESID 69 (C): CA 57.190 57.190 58.288 -1.098 RESID 69 (C): CB 27.990 27.990 28.890 -0.899 RESID 69 (C): H 7.601 7.601 7.984 -0.383 RESID 70 (G): N 114.822 114.822 111.309 3.513 RESID 70 (G): CA 46.146 46.146 43.432 2.714 RESID 70 (G): H 8.336 8.336 7.208 1.128 RESID 71 (P): HA 4.548 4.548 4.496 0.052 RESID 71 (P): CB 32.664 32.664 32.560 0.104 RESID 72 (S): N 112.451 112.451 115.777 -3.326 RESID 72 (S): HA 4.850 4.850 4.832 0.018 RESID 72 (S): CA 56.874 56.874 56.272 0.602 RESID 72 (S): CB 63.248 63.248 63.378 -0.130 RESID 72 (S): H 7.327 7.327 8.196 -0.869 RESID 73 (P): HA 4.193 4.193 4.644 -0.451 RESID 73 (P): CA 63.555 63.555 62.784 0.771 RESID 73 (P): CB 32.236 32.236 32.261 -0.025 RESID 74 (S): N 111.450 111.450 111.930 -0.480 RESID 74 (S): HA 3.907 3.907 2.796 1.111 RESID 74 (S): CA 56.710 56.710 58.308 -1.598 RESID 74 (S): CB 64.647 64.647 61.419 3.228 RESID 74 (S): H 6.909 6.909 8.677 -1.768 RESID 75 (C): N 124.103 124.103 116.902 7.201 RESID 75 (C): HA 3.559 3.559 4.414 -0.855 RESID 75 (C): C 171.568 171.568 175.353 -3.785 RESID 75 (C): CA 62.200 62.200 58.250 3.950 RESID 75 (C): CB 26.251 26.251 28.906 -2.655 RESID 75 (C): H 6.017 6.017 8.109 -2.092 RESID 76 (L): N 121.191 121.191 120.644 0.547 RESID 76 (L): HA 4.823 4.823 4.357 0.466 RESID 76 (L): C 176.786 176.786 175.176 1.610 RESID 76 (L): CA 53.365 53.365 54.777 -1.412 RESID 76 (L): CB 44.226 44.226 42.770 1.456 RESID 76 (L): H 8.015 8.015 7.940 0.075 RESID 77 (V): N 126.347 126.347 119.726 6.621 RESID 77 (V): HA 4.252 4.252 4.390 -0.138 RESID 77 (V): C 175.529 175.529 174.433 1.096 RESID 77 (V): CA 61.651 61.651 59.500 2.151 RESID 77 (V): CB 32.676 32.676 35.650 -2.974 RESID 77 (V): H 9.084 9.084 8.027 1.057 RESID 78 (Q): N 124.566 124.566 125.103 -0.537 RESID 78 (Q): HA 4.515 4.515 4.240 0.275 RESID 78 (Q): C 178.805 178.805 177.046 1.759 RESID 78 (Q): CA 56.916 56.916 57.091 -0.175 RESID 78 (Q): CB 30.398 30.398 29.246 1.152 RESID 78 (Q): H 8.908 8.908 8.631 0.277 RESID 79 (S): N 116.974 116.974 120.444 -3.470 RESID 79 (S): HA 4.087 4.087 4.072 0.015 RESID 79 (S): C 177.179 177.179 176.327 0.852 RESID 79 (S): CA 62.454 62.454 62.288 0.166 RESID 79 (S): CB 62.787 62.787 63.008 -0.221 RESID 79 (S): H 8.458 8.458 9.005 -0.547 RESID 80 (S): N 114.734 114.734 117.665 -2.931 RESID 80 (S): HA 4.211 4.211 4.181 0.030 RESID 80 (S): C 177.853 177.853 175.426 2.427 RESID 80 (S): CA 61.190 61.190 60.882 0.308 RESID 80 (S): CB 62.358 62.358 62.550 -0.192 RESID 80 (S): H 8.537 8.537 8.446 0.091 RESID 81 (S): N 117.137 117.137 117.032 0.105 RESID 81 (S): HA 4.455 4.455 4.350 0.105 RESID 81 (S): C 175.702 175.702 176.344 -0.642 RESID 81 (S): CA 61.433 61.433 61.404 0.029 RESID 81 (S): CB 63.130 63.130 62.961 0.169 RESID 81 (S): H 7.514 7.514 8.031 -0.517 RESID 82 (L): N 117.548 117.548 122.146 -4.598 RESID 82 (L): HA 4.033 4.033 4.221 -0.188 RESID 82 (L): C 179.445 179.445 178.812 0.633 RESID 82 (L): CA 56.702 56.702 57.673 -0.971 RESID 82 (L): CB 41.788 41.788 41.809 -0.021 RESID 82 (L): H 7.629 7.629 7.504 0.125 RESID 83 (S): N 113.258 113.258 112.821 0.437 RESID 83 (S): HA 4.214 4.214 4.311 -0.097 RESID 83 (S): C 175.256 175.256 174.805 0.451 RESID 83 (S): CA 61.192 61.192 60.688 0.504 RESID 83 (S): CB 63.544 63.544 62.370 1.174 RESID 83 (S): H 7.805 7.805 8.301 -0.496 RESID 84 (N): N 116.565 116.565 116.828 -0.263 RESID 84 (N): HA 4.922 4.922 4.929 -0.007 RESID 84 (N): C 175.063 175.063 173.772 1.291 RESID 84 (N): CA 52.672 52.672 53.380 -0.708 RESID 84 (N): CB 39.691 39.691 41.183 -1.492 RESID 84 (N): H 7.612 7.612 7.686 -0.074 RESID 85 (A): N 119.819 119.819 122.874 -3.055 RESID 85 (A): HA 4.249 4.249 4.362 -0.113 RESID 85 (A): C 178.113 178.113 177.824 0.289 RESID 85 (A): CA 53.065 53.065 52.498 0.567 RESID 85 (A): CB 19.820 19.820 19.428 0.392 RESID 85 (A): H 7.558 7.558 7.327 0.231 RESID 86 (H): N 118.388 118.388 122.907 -4.519 RESID 86 (H): HA 4.405 4.405 4.502 -0.097 RESID 86 (H): C 175.333 175.333 174.430 0.903 RESID 86 (H): CA 55.619 55.619 54.726 0.893 RESID 86 (H): CB 29.198 29.198 30.622 -1.424 RESID 86 (H): H 8.280 8.280 8.737 -0.457 RESID 87 (I): N 126.618 126.618 120.466 6.152 RESID 87 (I): HA 4.055 4.055 4.482 -0.427 RESID 87 (I): C 174.718 174.718 175.900 -1.182 RESID 87 (I): CA 59.427 59.427 58.467 0.960 RESID 87 (I): CB 37.442 37.442 41.137 -3.695 RESID 87 (I): H 7.873 7.873 8.099 -0.226 RESID 88 (D): N 124.684 124.684 125.351 -0.667 RESID 88 (D): HA 4.512 4.512 4.454 0.058 RESID 88 (D): C 176.506 176.506 176.758 -0.252 RESID 88 (D): CA 53.237 53.237 53.551 -0.314 RESID 88 (D): CB 43.761 43.761 40.167 3.594 RESID 88 (D): H 8.572 8.572 8.529 0.043 RESID 89 (Y): N 122.959 122.959 124.282 -1.323 RESID 89 (Y): HA 4.379 4.379 4.353 0.026 RESID 89 (Y): C 176.631 176.631 176.564 0.067 RESID 89 (Y): CA 58.629 58.629 59.475 -0.846 RESID 89 (Y): CB 38.462 38.462 38.271 0.191 RESID 89 (Y): H 8.533 8.533 8.030 0.503 RESID 90 (T): N 115.232 115.232 111.796 3.436 RESID 90 (T): HA 3.974 3.974 4.207 -0.233 RESID 90 (T): C 176.298 176.298 174.854 1.444 RESID 90 (T): CA 65.610 65.610 63.834 1.776 RESID 90 (T): CB 68.758 68.758 69.069 -0.311 RESID 90 (T): H 8.024 8.024 8.431 -0.407 RESID 91 (T): N 112.253 112.253 113.618 -1.365 RESID 91 (T): HA 4.290 4.290 4.392 -0.102 RESID 91 (T): C 174.644 174.644 173.337 1.307 RESID 91 (T): CA 61.288 61.288 62.609 -1.321 RESID 91 (T): CB 69.418 69.418 70.824 -1.406 RESID 91 (T): H 8.013 8.013 7.522 0.491 RESID 92 (K): N 121.833 121.833 121.468 0.365 RESID 92 (K): HA 4.459 4.459 4.725 -0.266 RESID 92 (K): CA 54.432 54.432 53.586 0.846 RESID 92 (K): CB 29.423 29.423 35.869 -6.446 RESID 92 (K): H 7.883 7.883 8.525 -0.642 RESID 93 (P): HA 4.211 4.211 4.332 -0.121 RESID 93 (P): C 176.775 176.775 175.153 1.622 RESID 93 (P): CA 63.385 63.385 63.000 0.385 RESID 93 (P): CB 32.214 32.214 31.059 1.155 RESID 94 (A): N 122.487 122.487 124.894 -2.407 RESID 94 (A): HA 4.865 4.865 4.765 0.100 RESID 94 (A): C 175.790 175.790 175.435 0.355 RESID 94 (A): CA 51.011 51.011 50.079 0.932 RESID 94 (A): CB 22.840 22.840 22.524 0.316 RESID 94 (A): H 8.072 8.072 7.652 0.420 RESID 95 (I): N 120.526 120.526 121.150 -0.624 RESID 95 (I): HA 4.291 4.291 4.450 -0.159 RESID 95 (I): C 175.063 175.063 175.689 -0.626 RESID 95 (I): CA 60.430 60.430 60.827 -0.397 RESID 95 (I): CB 40.656 40.656 39.320 1.336 RESID 95 (I): H 8.099 8.099 7.864 0.235 RESID 96 (I): N 126.053 126.053 127.664 -1.611 RESID 96 (I): HA 4.954 4.954 4.364 0.590 RESID 96 (I): C 175.609 175.609 174.976 0.633 RESID 96 (I): CA 60.290 60.290 61.573 -1.283 RESID 96 (I): CB 39.899 39.899 38.628 1.271 RESID 96 (I): H 9.393 9.393 8.796 0.597 RESID 97 (F): N 120.455 120.455 127.119 -6.664 RESID 97 (F): HA 6.017 6.017 5.019 0.998 RESID 97 (F): C 177.044 177.044 175.145 1.899 RESID 97 (F): CA 55.769 55.769 55.864 -0.095 RESID 97 (F): CB 43.686 43.686 40.614 3.072 RESID 97 (F): H 8.626 8.626 7.974 0.652 RESID 98 (R): N 117.253 117.253 123.751 -6.498 RESID 98 (R): HA 5.441 5.441 5.047 0.394 RESID 98 (R): C 176.125 176.125 175.601 0.524 RESID 98 (R): CA 54.963 54.963 55.502 -0.539 RESID 98 (R): CB 35.621 35.621 30.770 4.851 RESID 98 (R): H 9.041 9.041 8.887 0.154 RESID 99 (I): N 120.894 120.894 122.850 -1.956 RESID 99 (I): HA 5.019 5.019 4.950 0.069 RESID 99 (I): C 174.486 174.486 173.969 0.517 RESID 99 (I): CA 60.934 60.934 59.732 1.202 RESID 99 (I): CB 41.415 41.415 42.351 -0.936 RESID 99 (I): H 8.499 8.499 7.707 0.792 RESID 100 (A): N 127.368 127.368 124.420 2.948 RESID 100 (A): HA 4.888 4.888 4.825 0.063 RESID 100 (A): C 175.044 175.044 174.847 0.197 RESID 100 (A): CA 51.356 51.356 51.081 0.275 RESID 100 (A): CB 24.590 24.590 22.846 1.744 RESID 100 (A): H 8.779 8.779 7.997 0.782 RESID 101 (A): N 123.472 123.472 122.919 0.553 RESID 101 (A): HA 5.118 5.118 2.851 2.267 RESID 101 (A): C 174.314 174.314 177.023 -2.709 RESID 101 (A): CA 50.568 50.568 51.210 -0.642 RESID 101 (A): CB 24.621 24.621 18.782 5.838 RESID 101 (A): H 9.955 9.955 8.417 1.538 RESID 102 (R): N 119.295 119.295 125.664 -6.369 RESID 102 (R): HA 4.591 4.591 3.846 0.745 RESID 102 (R): C 176.649 176.649 174.512 2.137 RESID 102 (R): CA 54.071 54.071 54.763 -0.692 RESID 102 (R): CB 33.170 33.170 29.289 3.881 RESID 102 (R): H 8.474 8.474 7.664 0.810 RESID 103 (N): N 124.198 124.198 122.549 1.649 RESID 103 (N): HA 5.454 5.454 5.334 0.120 RESID 103 (N): C 176.327 176.327 175.319 1.008 RESID 103 (N): CA 51.304 51.304 51.421 -0.117 RESID 103 (N): CB 39.659 39.659 41.482 -1.823 RESID 103 (N): H 7.816 7.816 7.730 0.086 RESID 104 (E): N 115.270 115.270 117.890 -2.620 RESID 104 (E): HA 3.853 3.853 3.996 -0.143 RESID 104 (E): C 177.716 177.716 177.736 -0.020 RESID 104 (E): CA 59.905 59.905 58.535 1.369 RESID 104 (E): CB 29.164 29.164 29.378 -0.214 RESID 104 (E): H 9.416 9.416 8.232 1.184 RESID 105 (K): N 116.576 116.576 119.897 -3.321 RESID 105 (K): HA 4.262 4.262 4.203 0.059 RESID 105 (K): C 177.667 177.667 176.721 0.946 RESID 105 (K): CA 57.055 57.055 56.559 0.496 RESID 105 (K): CB 33.051 33.051 33.467 -0.416 RESID 105 (K): H 7.737 7.737 7.984 -0.247 RESID 106 (G): N 104.067 104.067 105.309 -1.242 RESID 106 (G): C 172.796 172.796 172.541 0.255 RESID 106 (G): CA 45.916 45.916 44.336 1.580 RESID 106 (G): H 7.906 7.906 7.678 0.228 RESID 107 (Y): N 117.296 117.296 119.860 -2.564 RESID 107 (Y): HA 4.749 4.749 4.430 0.319 RESID 107 (Y): C 178.772 178.772 176.480 2.292 RESID 107 (Y): CA 59.800 59.800 59.117 0.683 RESID 107 (Y): CB 40.566 40.566 37.829 2.737 RESID 107 (Y): H 8.378 8.378 8.230 0.148 RESID 108 (G): N 107.379 107.379 112.777 -5.398 RESID 108 (G): CA 44.262 44.262 45.156 -0.894 RESID 108 (G): H 8.651 8.651 8.762 -0.111 RESID 109 (P): CA 61.945 61.945 62.878 -0.933 RESID 110 (A): HA 4.871 4.871 5.026 -0.155 RESID 110 (A): C 179.404 179.404 176.590 2.814 RESID 110 (A): CA 50.268 50.268 50.881 -0.613 RESID 110 (A): CB 20.115 20.115 21.483 -1.368 RESID 111 (T): N 118.432 118.432 120.147 -1.715 RESID 111 (T): HA 4.396 4.396 4.117 0.279 RESID 111 (T): C 173.449 173.449 174.325 -0.876 RESID 111 (T): CA 61.721 61.721 63.454 -1.733 RESID 111 (T): CB 69.967 69.967 69.427 0.540 RESID 111 (T): H 8.810 8.810 8.264 0.546 RESID 112 (Q): N 127.590 127.590 128.867 -1.277 RESID 112 (Q): HA 5.337 5.337 4.519 0.818 RESID 112 (Q): C 175.442 175.442 175.243 0.199 RESID 112 (Q): CA 54.803 54.803 54.770 0.033 RESID 112 (Q): CB 31.753 31.753 28.689 3.064 RESID 112 (Q): H 8.698 8.698 8.671 0.027 RESID 113 (V): N 123.646 123.646 120.421 3.225 RESID 113 (V): HA 4.574 4.574 4.326 0.248 RESID 113 (V): C 173.891 173.891 174.076 -0.185 RESID 113 (V): CA 60.284 60.284 60.697 -0.413 RESID 113 (V): CB 36.064 36.064 33.306 2.759 RESID 113 (V): H 9.101 9.101 8.067 1.034 RESID 114 (R): N 122.944 122.944 118.312 4.632 RESID 114 (R): HA 4.933 4.933 4.809 0.124 RESID 114 (R): C 175.683 175.683 175.343 0.340 RESID 114 (R): CA 54.749 54.749 54.300 0.449 RESID 114 (R): CB 32.053 32.053 31.973 0.080 RESID 114 (R): H 8.434 8.434 8.195 0.239 RESID 115 (W): N 126.067 126.067 128.668 -2.601 RESID 115 (W): HA 5.257 5.257 4.900 0.357 RESID 115 (W): CA 54.521 54.521 54.969 -0.448 RESID 115 (W): CB 30.048 30.048 28.433 1.615 RESID 115 (W): H 9.944 9.944 8.951 0.993 RESID 116 (L): N 130.031 130.031 125.441 4.590 RESID 116 (L): HA 4.263 4.263 4.083 0.180 RESID 116 (L): CA 55.697 55.697 56.224 -0.527 RESID 116 (L): CB 41.727 41.727 41.834 -0.107 RESID 116 (L): H 8.722 8.722 8.133 0.589 RESID 117 (Q): N 124.737 124.737 117.485 7.252 RESID 117 (Q): HA 4.048 4.048 4.314 -0.266 RESID 117 (Q): CA 57.436 57.436 54.190 3.246 RESID 117 (Q): CB 31.668 31.668 28.891 2.777 RESID 117 (Q): H 7.453 7.453 7.674 -0.221 RESID 118 (E): N 118.531 118.531 121.432 -2.901 RESID 118 (E): HA 3.395 3.395 2.875 0.520 RESID 118 (E): CA 54.682 54.682 56.459 -1.777 RESID 118 (E): CB 29.372 29.372 28.628 0.744 RESID 118 (E): H 7.891 7.891 7.384 0.507 RESID 119 (T): N 121.831 121.831 117.187 4.644 RESID 119 (T): HA 4.267 4.267 4.445 -0.178 RESID 119 (T): CA 55.604 55.604 60.923 -5.319 RESID 119 (T): CB 69.285 69.285 70.665 -1.379 RESID 119 (T): H 7.892 7.892 7.803 0.089 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.952 ----- ----- RESID 8 (G): -5.801 ----- ----- 0.297 ----- 0.311 RESID 9 (A): -1.077 0.796 ----- -1.400 1.304 0.356 RESID 10 (P): ----- -0.316 ----- 0.368 0.441 ----- RESID 11 (C): -5.516 0.203 -2.152 -0.954 1.748 0.142 RESID 12 (A): -0.882 -0.199 -1.014 -0.858 0.001 0.054 RESID 13 (I): -2.399 0.195 1.609 -0.454 -0.850 -0.062 RESID 14 (K): 1.531 -0.052 0.925 0.778 -1.135 0.711 RESID 15 (I): 2.625 -0.383 0.554 1.078 -1.413 -0.071 RESID 16 (S): 2.707 0.109 0.780 -0.579 -0.359 -0.179 RESID 17 (K): -0.959 0.460 0.183 -0.079 1.153 0.133 RESID 18 (S): 2.231 0.078 ----- 1.068 0.327 0.408 RESID 19 (P): ----- -0.201 1.158 0.770 -0.057 ----- RESID 20 (D): -3.624 -0.218 0.414 1.020 0.391 -0.396 RESID 21 (G): 0.981 ----- -0.006 0.566 ----- 0.235 RESID 22 (A): 0.849 -0.348 -0.559 0.815 -0.084 0.533 RESID 23 (H): -4.107 0.693 0.238 -4.123 0.518 0.454 RESID 24 (L): 1.817 0.060 0.276 2.300 -0.443 0.893 RESID 25 (T): -2.734 0.300 0.417 0.612 1.094 0.296 RESID 26 (W): -4.253 -0.207 -0.526 0.849 -0.702 0.005 RESID 27 (E): -3.841 -0.091 ----- -0.328 -2.047 0.445 RESID 28 (P): ----- -0.439 ----- 3.882 0.925 ----- RESID 29 (P): ----- -0.279 ----- -0.895 0.311 ----- RESID 30 (S): -8.280 -0.883 ----- -1.272 2.032 -0.291 RESID 31 (V): -3.803 -0.063 ----- -0.087 -0.141 0.515 RESID 32 (T): 6.868 -0.483 ----- -0.309 -8.472 0.087 RESID 33 (S): -1.357 -0.108 -0.930 1.028 -1.071 -0.066 RESID 34 (G): -2.577 ----- 0.062 -0.052 ----- -0.188 RESID 35 (K): -1.975 -0.097 0.690 0.663 1.540 0.194 RESID 36 (I): -3.493 0.208 0.987 -3.495 -3.281 0.220 RESID 37 (I): 1.710 -0.348 0.093 -0.108 -0.527 -0.538 RESID 38 (E): -2.301 -0.614 -2.425 0.552 0.901 -0.886 RESID 39 (Y): 0.793 0.510 0.972 -0.335 0.629 0.475 RESID 40 (S): -3.091 1.596 0.960 1.949 2.973 0.350 RESID 41 (V): -2.119 0.207 1.152 -0.855 0.257 0.619 RESID 42 (Y): -0.552 0.530 0.862 -0.361 0.377 0.488 RESID 43 (L): -0.909 0.320 1.131 0.299 2.518 0.514 RESID 44 (A): -1.967 -0.195 1.764 -0.073 -0.260 0.106 RESID 45 (I): -1.067 -0.422 0.859 2.831 0.863 0.329 RESID 46 (Q): -1.317 0.119 0.509 -0.521 0.966 -0.029 RESID 47 (S): 0.492 0.200 2.023 -1.579 2.016 -0.731 RESID 48 (S): -0.770 -0.201 ----- 0.812 -0.888 0.257 RESID 49 (Q): 0.067 -0.253 1.878 0.225 0.398 -0.230 RESID 50 (A): 1.284 -0.223 2.449 0.943 -1.911 0.500 RESID 51 (S): -2.653 -0.405 2.134 -6.781 -1.844 -0.500 RESID 52 (G): -3.360 ----- 2.070 -0.424 ----- 0.288 RESID 53 (E): 0.449 -0.212 ----- 0.401 -2.522 -0.288 RESID 54 (P): ----- -0.034 1.197 -0.069 0.842 ----- RESID 55 (K): 0.168 0.290 0.880 -1.021 2.233 -0.367 RESID 56 (S): -0.469 0.094 -0.119 -0.084 -0.886 0.183 RESID 57 (S): 0.870 -0.272 1.277 -0.785 -0.652 -0.005 RESID 58 (T): -1.835 -0.243 ----- 1.175 1.004 -0.240 RESID 59 (P): ----- -0.233 1.578 -0.678 2.027 ----- RESID 60 (A): -4.253 -0.078 1.797 0.202 -0.199 0.081 RESID 61 (Q): 1.360 0.392 1.985 -0.890 2.184 -0.258 RESID 62 (L): 4.942 -0.344 0.614 1.618 0.242 0.050 RESID 63 (A): 1.566 -0.020 0.317 -0.483 0.063 0.451 RESID 64 (F): -5.476 0.119 1.462 1.485 -0.014 -0.211 RESID 65 (M): 0.003 0.419 ----- -2.413 3.481 0.379 RESID 66 (R): 3.558 -0.037 1.309 0.720 3.455 -0.702 RESID 67 (V): 5.193 0.791 -0.233 -2.562 2.009 1.012 RESID 68 (Y): -1.861 0.612 -0.971 -1.600 5.286 -0.026 RESID 69 (C): 0.379 0.546 1.207 -1.098 -0.899 -0.383 RESID 70 (G): 3.513 ----- ----- 2.714 ----- 1.128 RESID 71 (P): ----- 0.052 ----- ----- 0.104 ----- RESID 72 (S): -3.326 0.018 ----- 0.602 -0.130 -0.869 RESID 73 (P): ----- -0.451 ----- 0.771 -0.025 ----- RESID 74 (S): -0.480 1.111 ----- -1.598 3.228 -1.768 RESID 75 (C): 7.201 -0.855 -3.785 3.950 -2.655 -2.092 RESID 76 (L): 0.547 0.466 1.610 -1.412 1.456 0.075 RESID 77 (V): 6.621 -0.138 1.096 2.151 -2.974 1.057 RESID 78 (Q): -0.537 0.275 1.759 -0.175 1.152 0.277 RESID 79 (S): -3.470 0.015 0.852 0.166 -0.221 -0.547 RESID 80 (S): -2.931 0.030 2.427 0.308 -0.192 0.091 RESID 81 (S): 0.105 0.105 -0.642 0.029 0.169 -0.517 RESID 82 (L): -4.598 -0.188 0.633 -0.971 -0.021 0.125 RESID 83 (S): 0.437 -0.097 0.451 0.504 1.174 -0.496 RESID 84 (N): -0.263 -0.007 1.291 -0.708 -1.492 -0.074 RESID 85 (A): -3.055 -0.113 0.289 0.567 0.392 0.231 RESID 86 (H): -4.519 -0.097 0.903 0.893 -1.424 -0.457 RESID 87 (I): 6.152 -0.427 -1.182 0.960 -3.695 -0.226 RESID 88 (D): -0.667 0.058 -0.252 -0.314 3.594 0.043 RESID 89 (Y): -1.323 0.026 0.067 -0.846 0.191 0.503 RESID 90 (T): 3.436 -0.233 1.444 1.776 -0.311 -0.407 RESID 91 (T): -1.365 -0.102 1.307 -1.321 -1.406 0.491 RESID 92 (K): 0.365 -0.266 ----- 0.846 -6.446 -0.642 RESID 93 (P): ----- -0.121 1.622 0.385 1.155 ----- RESID 94 (A): -2.407 0.100 0.355 0.932 0.316 0.420 RESID 95 (I): -0.624 -0.159 -0.626 -0.397 1.336 0.235 RESID 96 (I): -1.611 0.590 0.633 -1.283 1.271 0.597 RESID 97 (F): -6.664 0.998 1.899 -0.095 3.072 0.652 RESID 98 (R): -6.498 0.394 0.524 -0.539 4.851 0.154 RESID 99 (I): -1.956 0.069 0.517 1.202 -0.936 0.792 RESID 100 (A): 2.948 0.063 0.197 0.275 1.744 0.782 RESID 101 (A): 0.553 2.267 -2.709 -0.642 5.838 1.538 RESID 102 (R): -6.369 0.745 2.137 -0.692 3.881 0.810 RESID 103 (N): 1.649 0.120 1.008 -0.117 -1.823 0.086 RESID 104 (E): -2.620 -0.143 -0.020 1.369 -0.214 1.184 RESID 105 (K): -3.321 0.059 0.946 0.496 -0.416 -0.247 RESID 106 (G): -1.242 ----- 0.255 1.580 ----- 0.228 RESID 107 (Y): -2.564 0.319 2.292 0.683 2.737 0.148 RESID 108 (G): -5.398 ----- ----- -0.894 ----- -0.111 RESID 109 (P): ----- ----- ----- -0.933 ----- ----- RESID 110 (A): ----- -0.155 2.814 -0.613 -1.368 ----- RESID 111 (T): -1.715 0.279 -0.876 -1.733 0.540 0.546 RESID 112 (Q): -1.277 0.818 0.199 0.033 3.064 0.027 RESID 113 (V): 3.225 0.248 -0.185 -0.413 2.759 1.034 RESID 114 (R): 4.632 0.124 0.340 0.449 0.080 0.239 RESID 115 (W): -2.601 0.357 ----- -0.448 1.615 0.993 RESID 116 (L): 4.590 0.180 ----- -0.527 -0.107 0.589 RESID 117 (Q): 7.252 -0.266 ----- 3.246 2.777 -0.221 RESID 118 (E): -2.901 0.520 ----- -1.777 0.744 0.507 RESID 119 (T): 4.644 -0.178 ----- -5.319 -1.379 0.089 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 102 Average Difference: 0.670 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 105 Average Difference: -0.073 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 85 Average Difference: -0.605 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 5.747 ppm Count: 113 Average Difference: 0.562 +/- 5.745 ppm DATA CS_STAT_INFO CB RMS: 2.095 ppm Count: 105 Average Difference: -0.346 +/- 2.076 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 102 Average Difference: -0.122 +/- 0.552 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.282 -2.410 RESID 6 (F): HA 4.790 4.790 4.868 -0.078 RESID 6 (F): CA 56.026 56.026 53.606 2.420 RESID 6 (F): CB 38.260 38.260 38.747 -0.487 RESID 6 (F): H 7.818 7.818 8.512 -0.694 RESID 7 (P): CA 4.186 4.186 62.454 -58.268 RESID 8 (G): N 101.657 101.657 108.470 -6.813 RESID 8 (G): CA 44.176 44.176 45.169 -0.993 RESID 8 (G): H 7.927 7.927 8.057 -0.130 RESID 9 (A): N 120.767 120.767 121.263 -0.496 RESID 9 (A): HA 4.865 4.865 4.816 0.049 RESID 9 (A): CA 50.198 50.198 50.534 -0.336 RESID 9 (A): CB 18.937 18.937 20.460 -1.523 RESID 9 (A): H 8.235 8.235 8.187 0.048 RESID 10 (P): HA 4.357 4.357 4.914 -0.557 RESID 10 (P): CA 63.312 63.312 62.648 0.664 RESID 10 (P): CB 32.811 32.811 32.467 0.344 RESID 11 (C): N 114.905 114.905 117.837 -2.932 RESID 11 (C): HA 4.938 4.938 4.662 0.276 RESID 11 (C): C 172.706 172.706 174.791 -2.085 RESID 11 (C): CA 56.838 56.838 57.472 -0.634 RESID 11 (C): CB 32.139 32.139 31.490 0.649 RESID 11 (C): H 8.084 8.084 8.450 -0.366 RESID 12 (A): N 120.844 120.844 121.744 -0.900 RESID 12 (A): HA 3.927 3.927 4.016 -0.089 RESID 12 (A): C 176.005 176.005 176.501 -0.496 RESID 12 (A): CA 52.764 52.764 53.002 -0.238 RESID 12 (A): CB 17.596 17.596 17.392 0.204 RESID 12 (A): H 8.535 8.535 8.682 -0.147 RESID 13 (I): N 116.800 116.800 118.169 -1.369 RESID 13 (I): HA 4.453 4.453 4.365 0.088 RESID 13 (I): C 177.506 177.506 176.577 0.929 RESID 13 (I): CA 62.335 62.335 62.210 0.125 RESID 13 (I): CB 37.868 37.868 38.089 -0.221 RESID 13 (I): H 7.802 7.802 7.740 0.062 RESID 14 (K): N 129.030 129.030 128.631 0.399 RESID 14 (K): HA 4.597 4.597 4.705 -0.108 RESID 14 (K): C 175.508 175.508 174.584 0.924 RESID 14 (K): CA 55.552 55.552 54.326 1.226 RESID 14 (K): CB 35.288 35.288 35.407 -0.119 RESID 14 (K): H 9.249 9.249 8.351 0.898 RESID 15 (I): N 121.333 121.333 122.670 -1.337 RESID 15 (I): HA 4.584 4.584 4.797 -0.213 RESID 15 (I): C 175.983 175.983 174.984 0.999 RESID 15 (I): CA 60.808 60.808 60.324 0.484 RESID 15 (I): CB 40.620 40.620 40.967 -0.347 RESID 15 (I): H 8.231 8.231 8.473 -0.242 RESID 16 (S): N 120.251 120.251 120.810 -0.559 RESID 16 (S): HA 4.933 4.933 4.868 0.065 RESID 16 (S): C 173.725 173.725 172.448 1.277 RESID 16 (S): CA 56.656 56.656 57.429 -0.774 RESID 16 (S): CB 65.750 65.750 66.513 -0.763 RESID 16 (S): H 8.694 8.694 8.621 0.073 RESID 17 (K): N 124.155 124.155 124.355 -0.200 RESID 17 (K): HA 4.660 4.660 4.394 0.266 RESID 17 (K): C 175.815 175.815 175.454 0.361 RESID 17 (K): CA 57.275 57.275 56.657 0.618 RESID 17 (K): CB 34.566 34.566 33.678 0.888 RESID 17 (K): H 8.985 8.985 8.751 0.234 RESID 18 (S): N 121.663 121.663 119.019 2.644 RESID 18 (S): HA 5.076 5.076 4.984 0.092 RESID 18 (S): CA 56.676 56.676 55.824 0.852 RESID 18 (S): CB 64.993 64.993 64.074 0.919 RESID 18 (S): H 8.555 8.555 8.160 0.395 RESID 19 (P): HA 4.334 4.334 4.432 -0.098 RESID 19 (P): C 177.406 177.406 177.602 -0.196 RESID 19 (P): CA 65.489 65.489 64.793 0.696 RESID 19 (P): CB 32.065 32.065 32.183 -0.118 RESID 20 (D): N 110.573 110.573 117.279 -6.706 RESID 20 (D): HA 4.679 4.679 4.657 0.022 RESID 20 (D): C 176.667 176.667 176.609 0.058 RESID 20 (D): CA 53.558 53.558 55.309 -1.752 RESID 20 (D): CB 41.423 41.423 41.889 -0.466 RESID 20 (D): H 8.019 8.019 8.526 -0.507 RESID 21 (G): N 107.592 107.592 106.085 1.507 RESID 21 (G): C 172.365 172.365 172.158 0.207 RESID 21 (G): CA 45.730 45.730 44.814 0.916 RESID 21 (G): H 7.623 7.623 7.318 0.305 RESID 22 (A): N 123.764 123.764 122.553 1.211 RESID 22 (A): HA 4.787 4.787 5.172 -0.385 RESID 22 (A): C 175.801 175.801 176.186 -0.385 RESID 22 (A): CA 50.779 50.779 49.865 0.914 RESID 22 (A): CB 21.134 21.134 21.762 -0.628 RESID 22 (A): H 8.704 8.704 8.447 0.257 RESID 23 (H): N 120.666 120.666 120.294 0.372 RESID 23 (H): HA 4.981 4.981 4.559 0.422 RESID 23 (H): C 174.199 174.199 173.802 0.397 RESID 23 (H): CA 54.267 54.267 56.927 -2.660 RESID 23 (H): CB 29.989 29.989 31.105 -1.116 RESID 23 (H): H 9.088 9.088 8.434 0.654 RESID 24 (L): N 127.467 127.467 125.274 2.193 RESID 24 (L): HA 5.180 5.180 5.117 0.063 RESID 24 (L): C 176.430 176.430 175.821 0.609 RESID 24 (L): CA 55.528 55.528 53.878 1.650 RESID 24 (L): CB 44.957 44.957 45.723 -0.766 RESID 24 (L): H 8.702 8.702 8.288 0.414 RESID 25 (T): N 111.459 111.459 112.806 -1.347 RESID 25 (T): HA 4.186 4.186 4.110 0.076 RESID 25 (T): C 172.720 172.720 172.867 -0.147 RESID 25 (T): CA 60.798 60.798 60.282 0.516 RESID 25 (T): CB 72.021 72.021 71.556 0.465 RESID 25 (T): H 8.643 8.643 8.406 0.237 RESID 26 (W): N 117.073 117.073 117.671 -0.598 RESID 26 (W): HA 5.033 5.033 5.406 -0.373 RESID 26 (W): C 173.425 173.425 173.593 -0.168 RESID 26 (W): CA 56.687 56.687 56.355 0.332 RESID 26 (W): CB 30.157 30.157 31.325 -1.168 RESID 26 (W): H 7.301 7.301 7.391 -0.090 RESID 27 (E): N 115.563 115.563 118.673 -3.110 RESID 27 (E): HA 4.822 4.822 4.913 -0.091 RESID 27 (E): CA 52.889 52.889 53.251 -0.362 RESID 27 (E): CB 30.830 30.830 32.035 -1.205 RESID 27 (E): H 8.753 8.753 8.736 0.017 RESID 28 (P): HA 4.339 4.339 5.073 -0.734 RESID 28 (P): CA 65.547 65.547 61.563 3.984 RESID 28 (P): CB 32.141 32.141 31.074 1.067 RESID 29 (P): HA 4.285 4.285 4.493 -0.208 RESID 29 (P): CA 61.980 61.980 62.895 -0.915 RESID 29 (P): CB 32.884 32.884 32.567 0.317 RESID 30 (S): N 110.838 110.838 113.728 -2.890 RESID 30 (S): HA 3.910 3.910 4.528 -0.618 RESID 30 (S): CA 56.967 56.967 58.237 -1.270 RESID 30 (S): CB 64.771 64.771 63.319 1.452 RESID 30 (S): H 8.317 8.317 8.409 -0.092 RESID 31 (V): N 114.209 114.209 119.790 -5.581 RESID 31 (V): HA 4.208 4.208 4.148 0.060 RESID 31 (V): CA 61.780 61.780 62.588 -0.808 RESID 31 (V): CB 32.771 32.771 33.472 -0.701 RESID 31 (V): H 8.320 8.320 7.659 0.661 RESID 32 (T): N 119.600 119.600 113.638 5.962 RESID 32 (T): HA 4.179 4.179 4.602 -0.423 RESID 32 (T): CA 60.465 60.465 60.862 -0.397 RESID 32 (T): CB 63.211 63.211 69.477 -6.266 RESID 32 (T): H 7.828 7.828 7.886 -0.058 RESID 33 (S): N 115.967 115.967 124.142 -8.175 RESID 33 (S): HA 4.179 4.179 4.268 -0.089 RESID 33 (S): C 174.332 174.332 174.984 -0.652 RESID 33 (S): CA 60.428 60.428 60.204 0.224 RESID 33 (S): CB 62.209 62.209 63.486 -1.277 RESID 33 (S): H 8.292 8.292 8.682 -0.390 RESID 34 (G): N 106.879 106.879 106.177 0.702 RESID 34 (G): C 173.709 173.709 173.239 0.470 RESID 34 (G): CA 44.371 44.371 44.825 -0.454 RESID 34 (G): H 7.848 7.848 8.198 -0.350 RESID 35 (K): N 122.205 122.205 116.949 5.256 RESID 35 (K): HA 4.310 4.310 3.973 0.337 RESID 35 (K): C 176.262 176.262 175.486 0.776 RESID 35 (K): CA 55.671 55.671 56.181 -0.509 RESID 35 (K): CB 34.247 34.247 31.915 2.333 RESID 35 (K): H 8.628 8.628 7.990 0.638 RESID 36 (I): N 120.178 120.178 122.215 -2.037 RESID 36 (I): HA 4.121 4.121 3.917 0.204 RESID 36 (I): C 177.751 177.751 177.472 0.279 RESID 36 (I): CA 58.921 58.921 62.956 -4.035 RESID 36 (I): CB 35.312 35.312 37.975 -2.663 RESID 36 (I): H 8.344 8.344 8.407 -0.063 RESID 37 (I): N 122.285 122.285 122.183 0.102 RESID 37 (I): HA 4.217 4.217 4.500 -0.283 RESID 37 (I): C 176.085 176.085 175.875 0.210 RESID 37 (I): CA 60.942 60.942 61.224 -0.282 RESID 37 (I): CB 39.799 39.799 40.186 -0.387 RESID 37 (I): H 8.460 8.460 9.020 -0.560 RESID 38 (E): N 116.489 116.489 118.323 -1.834 RESID 38 (E): HA 4.169 4.169 4.650 -0.481 RESID 38 (E): C 171.864 171.864 174.068 -2.204 RESID 38 (E): CA 55.976 55.976 55.287 0.689 RESID 38 (E): CB 34.480 34.480 32.734 1.746 RESID 38 (E): H 7.143 7.143 7.736 -0.593 RESID 39 (Y): N 118.418 118.418 117.299 1.119 RESID 39 (Y): HA 5.695 5.695 5.034 0.661 RESID 39 (Y): C 176.190 176.190 174.394 1.796 RESID 39 (Y): CA 56.911 56.911 57.202 -0.291 RESID 39 (Y): CB 43.736 43.736 43.256 0.480 RESID 39 (Y): H 8.860 8.860 8.351 0.509 RESID 40 (S): N 111.613 111.613 113.420 -1.807 RESID 40 (S): HA 5.497 5.497 4.050 1.447 RESID 40 (S): C 172.888 172.888 172.237 0.651 RESID 40 (S): CA 58.729 58.729 56.613 2.116 RESID 40 (S): CB 69.596 69.596 65.763 3.833 RESID 40 (S): H 8.705 8.705 8.456 0.249 RESID 41 (V): N 119.202 119.202 119.103 0.099 RESID 41 (V): HA 4.836 4.836 4.610 0.226 RESID 41 (V): C 175.106 175.106 174.140 0.966 RESID 41 (V): CA 60.666 60.666 62.128 -1.462 RESID 41 (V): CB 34.691 34.691 34.897 -0.206 RESID 41 (V): H 8.428 8.428 8.177 0.251 RESID 42 (Y): N 124.792 124.792 125.435 -0.643 RESID 42 (Y): HA 5.496 5.496 5.361 0.135 RESID 42 (Y): C 174.659 174.659 174.071 0.588 RESID 42 (Y): CA 55.760 55.760 56.395 -0.635 RESID 42 (Y): CB 42.396 42.396 42.427 -0.031 RESID 42 (Y): H 9.773 9.773 9.130 0.643 RESID 43 (L): N 123.210 123.210 124.764 -1.554 RESID 43 (L): HA 5.253 5.253 4.796 0.457 RESID 43 (L): C 176.296 176.296 174.832 1.464 RESID 43 (L): CA 53.346 53.346 52.604 0.742 RESID 43 (L): CB 48.549 48.549 46.317 2.232 RESID 43 (L): H 9.368 9.368 8.940 0.428 RESID 44 (A): N 127.556 127.556 129.220 -1.664 RESID 44 (A): HA 4.324 4.324 4.522 -0.198 RESID 44 (A): C 178.318 178.318 176.454 1.864 RESID 44 (A): CA 51.744 51.744 52.392 -0.648 RESID 44 (A): CB 18.649 18.649 19.563 -0.914 RESID 44 (A): H 8.366 8.366 7.822 0.544 RESID 45 (I): N 119.672 119.672 117.068 2.604 RESID 45 (I): HA 4.743 4.743 4.982 -0.239 RESID 45 (I): C 175.937 175.937 175.163 0.774 RESID 45 (I): CA 60.120 60.120 58.033 2.087 RESID 45 (I): CB 41.789 41.789 40.823 0.966 RESID 45 (I): H 8.599 8.599 8.576 0.023 RESID 46 (Q): N 120.248 120.248 121.161 -0.913 RESID 46 (Q): HA 4.407 4.407 4.277 0.130 RESID 46 (Q): C 176.355 176.355 175.984 0.371 RESID 46 (Q): CA 55.814 55.814 57.414 -1.600 RESID 46 (Q): CB 29.840 29.840 28.468 1.372 RESID 46 (Q): H 8.207 8.207 8.019 0.188 RESID 47 (S): N 117.541 117.541 117.274 0.267 RESID 47 (S): HA 4.445 4.445 4.302 0.143 RESID 47 (S): C 175.100 175.100 172.937 2.163 RESID 47 (S): CA 57.957 57.957 58.702 -0.745 RESID 47 (S): CB 64.188 64.188 63.470 0.718 RESID 47 (S): H 8.316 8.316 8.301 0.015 RESID 48 (S): N 116.421 116.421 115.095 1.326 RESID 48 (S): HA 4.446 4.446 4.634 -0.188 RESID 48 (S): CA 58.395 58.395 57.903 0.492 RESID 48 (S): CB 63.932 63.932 64.757 -0.825 RESID 48 (S): H 8.096 8.096 8.440 -0.344 RESID 49 (Q): N 120.755 120.755 122.562 -1.807 RESID 49 (Q): HA 4.311 4.311 4.563 -0.252 RESID 49 (Q): C 176.420 176.420 174.075 2.345 RESID 49 (Q): CA 55.842 55.842 56.329 -0.487 RESID 49 (Q): CB 29.751 29.751 29.705 0.046 RESID 49 (Q): H 8.308 8.308 8.567 -0.259 RESID 50 (A): N 124.199 124.199 124.189 0.010 RESID 50 (A): HA 4.312 4.312 5.045 -0.733 RESID 50 (A): C 178.375 178.375 175.655 2.720 RESID 50 (A): CA 52.620 52.620 51.678 0.942 RESID 50 (A): CB 19.453 19.453 21.614 -2.161 RESID 50 (A): H 8.219 8.219 8.158 0.061 RESID 51 (S): N 113.652 113.652 115.726 -2.074 RESID 51 (S): HA 4.307 4.307 4.477 -0.170 RESID 51 (S): C 175.739 175.739 172.795 2.944 RESID 51 (S): CA 52.695 52.695 58.620 -5.925 RESID 51 (S): CB 62.104 62.104 64.594 -2.490 RESID 51 (S): H 8.148 8.148 8.392 -0.244 RESID 52 (G): N 109.442 109.442 112.993 -3.551 RESID 52 (G): C 174.511 174.511 172.431 2.080 RESID 52 (G): CA 45.398 45.398 45.729 -0.331 RESID 52 (G): H 8.267 8.267 8.473 -0.206 RESID 53 (E): N 120.137 120.137 123.566 -3.429 RESID 53 (E): HA 4.553 4.553 4.697 -0.144 RESID 53 (E): CA 54.055 54.055 53.899 0.156 RESID 53 (E): CB 29.844 29.844 30.366 -0.521 RESID 53 (E): H 7.951 7.951 8.172 -0.221 RESID 54 (P): HA 4.365 4.365 4.513 -0.148 RESID 54 (P): C 177.830 177.830 176.829 1.001 RESID 54 (P): CA 63.710 63.710 62.749 0.961 RESID 54 (P): CB 32.712 32.712 32.541 0.171 RESID 55 (K): N 119.406 119.406 120.867 -1.461 RESID 55 (K): HA 4.265 4.265 4.259 0.006 RESID 55 (K): C 177.347 177.347 176.513 0.834 RESID 55 (K): CA 56.697 56.697 56.950 -0.253 RESID 55 (K): CB 33.246 33.246 32.202 1.044 RESID 55 (K): H 8.315 8.315 8.470 -0.155 RESID 56 (S): N 114.624 114.624 114.777 -0.153 RESID 56 (S): HA 4.564 4.564 4.359 0.205 RESID 56 (S): C 175.285 175.285 174.160 1.125 RESID 56 (S): CA 60.090 60.090 58.926 1.163 RESID 56 (S): CB 63.305 63.305 63.474 -0.169 RESID 56 (S): H 8.090 8.090 7.958 0.132 RESID 57 (S): N 116.016 116.016 115.375 0.641 RESID 57 (S): HA 4.455 4.455 4.146 0.309 RESID 57 (S): C 174.988 174.988 173.457 1.531 RESID 57 (S): CA 58.332 58.332 59.352 -1.020 RESID 57 (S): CB 63.876 63.876 61.900 1.976 RESID 57 (S): H 8.224 8.224 8.187 0.037 RESID 58 (T): N 116.090 116.090 117.754 -1.664 RESID 58 (T): HA 4.602 4.602 4.698 -0.096 RESID 58 (T): CA 59.935 59.935 58.738 1.197 RESID 58 (T): CB 69.773 69.773 70.053 -0.280 RESID 58 (T): H 7.939 7.939 7.872 0.067 RESID 59 (P): HA 4.281 4.281 4.507 -0.226 RESID 59 (P): C 177.272 177.272 175.562 1.710 RESID 59 (P): CA 62.076 62.076 62.964 -0.888 RESID 59 (P): CB 32.778 32.778 30.124 2.654 RESID 60 (A): N 122.319 122.319 127.824 -5.505 RESID 60 (A): HA 4.219 4.219 4.361 -0.142 RESID 60 (A): C 178.277 178.277 176.084 2.193 RESID 60 (A): CA 52.500 52.500 52.011 0.489 RESID 60 (A): CB 19.459 19.459 20.342 -0.883 RESID 60 (A): H 8.156 8.156 7.815 0.341 RESID 61 (Q): N 117.680 117.680 122.825 -5.145 RESID 61 (Q): HA 4.278 4.278 4.364 -0.086 RESID 61 (Q): C 176.148 176.148 175.512 0.636 RESID 61 (Q): CA 55.525 55.525 55.160 0.365 RESID 61 (Q): CB 30.044 30.044 28.558 1.486 RESID 61 (Q): H 8.016 8.016 8.375 -0.359 RESID 62 (L): N 121.805 121.805 122.713 -0.908 RESID 62 (L): HA 4.129 4.129 4.407 -0.278 RESID 62 (L): C 176.202 176.202 175.400 0.802 RESID 62 (L): CA 54.574 54.574 53.288 1.286 RESID 62 (L): CB 43.290 43.290 43.316 -0.026 RESID 62 (L): H 7.968 7.968 7.946 0.022 RESID 63 (A): N 124.947 124.947 123.733 1.214 RESID 63 (A): HA 4.496 4.496 4.410 0.086 RESID 63 (A): C 176.252 176.252 175.863 0.389 RESID 63 (A): CA 50.798 50.798 51.435 -0.637 RESID 63 (A): CB 20.646 20.646 20.238 0.408 RESID 63 (A): H 8.434 8.434 7.782 0.652 RESID 64 (F): N 117.099 117.099 121.053 -3.954 RESID 64 (F): HA 5.084 5.084 4.717 0.367 RESID 64 (F): C 176.403 176.403 174.962 1.441 RESID 64 (F): CA 57.733 57.733 55.265 2.468 RESID 64 (F): CB 42.810 42.810 42.534 0.276 RESID 64 (F): H 8.446 8.446 8.284 0.162 RESID 65 (M): N 120.470 120.470 122.455 -1.985 RESID 65 (M): HA 4.902 4.902 4.579 0.323 RESID 65 (M): CA 53.984 53.984 55.521 -1.537 RESID 65 (M): CB 36.825 36.825 33.965 2.860 RESID 65 (M): H 9.050 9.050 9.027 0.023 RESID 66 (R): N 120.685 120.685 129.829 -9.144 RESID 66 (R): HA 4.143 4.143 4.433 -0.290 RESID 66 (R): C 176.916 176.916 175.998 0.918 RESID 66 (R): CA 57.962 57.962 56.405 1.557 RESID 66 (R): CB 31.072 31.072 29.008 2.064 RESID 66 (R): H 7.540 7.540 9.031 -1.491 RESID 67 (V): N 117.677 117.677 121.442 -3.765 RESID 67 (V): HA 4.714 4.714 3.993 0.721 RESID 67 (V): C 175.777 175.777 176.210 -0.433 RESID 67 (V): CA 60.919 60.919 63.225 -2.306 RESID 67 (V): CB 33.414 33.414 31.508 1.906 RESID 67 (V): H 8.859 8.859 8.191 0.668 RESID 68 (Y): N 120.707 120.707 124.541 -3.834 RESID 68 (Y): HA 4.777 4.777 4.242 0.535 RESID 68 (Y): C 173.712 173.712 174.065 -0.353 RESID 68 (Y): CA 58.305 58.305 59.615 -1.310 RESID 68 (Y): CB 43.056 43.056 36.636 6.420 RESID 68 (Y): H 7.539 7.539 7.515 0.024 RESID 69 (C): N 127.927 127.927 126.757 1.170 RESID 69 (C): HA 5.069 5.069 4.258 0.811 RESID 69 (C): C 174.094 174.094 172.745 1.349 RESID 69 (C): CA 57.190 57.190 58.197 -1.007 RESID 69 (C): CB 27.990 27.990 29.085 -1.095 RESID 69 (C): H 7.601 7.601 7.741 -0.140 RESID 70 (G): N 114.822 114.822 112.426 2.396 RESID 70 (G): CA 46.146 46.146 44.989 1.157 RESID 70 (G): H 8.336 8.336 7.404 0.932 RESID 71 (P): HA 4.548 4.548 4.588 -0.040 RESID 71 (P): CB 32.664 32.664 32.462 0.202 RESID 72 (S): N 112.451 112.451 114.376 -1.925 RESID 72 (S): HA 4.850 4.850 4.977 -0.127 RESID 72 (S): CA 56.874 56.874 56.547 0.327 RESID 72 (S): CB 63.248 63.248 64.765 -1.517 RESID 72 (S): H 7.327 7.327 8.120 -0.793 RESID 73 (P): HA 4.193 4.193 4.667 -0.474 RESID 73 (P): CA 63.555 63.555 63.163 0.392 RESID 73 (P): CB 32.236 32.236 32.147 0.089 RESID 74 (S): N 111.450 111.450 111.482 -0.032 RESID 74 (S): HA 3.907 3.907 2.682 1.225 RESID 74 (S): CA 56.710 56.710 57.962 -1.252 RESID 74 (S): CB 64.647 64.647 61.908 2.739 RESID 74 (S): H 6.909 6.909 8.288 -1.379 RESID 75 (C): N 124.103 124.103 119.001 5.102 RESID 75 (C): HA 3.559 3.559 4.335 -0.776 RESID 75 (C): C 171.568 171.568 175.461 -3.893 RESID 75 (C): CA 62.200 62.200 59.255 2.945 RESID 75 (C): CB 26.251 26.251 26.876 -0.625 RESID 75 (C): H 6.017 6.017 8.195 -2.178 RESID 76 (L): N 121.191 121.191 125.595 -4.404 RESID 76 (L): HA 4.823 4.823 4.308 0.515 RESID 76 (L): C 176.786 176.786 175.000 1.786 RESID 76 (L): CA 53.365 53.365 54.867 -1.502 RESID 76 (L): CB 44.226 44.226 42.021 2.205 RESID 76 (L): H 8.015 8.015 8.458 -0.443 RESID 77 (V): N 126.347 126.347 117.728 8.619 RESID 77 (V): HA 4.252 4.252 4.372 -0.120 RESID 77 (V): C 175.529 175.529 175.216 0.313 RESID 77 (V): CA 61.651 61.651 60.725 0.926 RESID 77 (V): CB 32.676 32.676 35.484 -2.808 RESID 77 (V): H 9.084 9.084 7.659 1.425 RESID 78 (Q): N 124.566 124.566 124.237 0.329 RESID 78 (Q): HA 4.515 4.515 4.792 -0.277 RESID 78 (Q): C 178.805 178.805 177.770 1.035 RESID 78 (Q): CA 56.916 56.916 55.444 1.472 RESID 78 (Q): CB 30.398 30.398 29.928 0.470 RESID 78 (Q): H 8.908 8.908 8.940 -0.032 RESID 79 (S): N 116.974 116.974 118.071 -1.097 RESID 79 (S): HA 4.087 4.087 4.173 -0.086 RESID 79 (S): C 177.179 177.179 176.382 0.797 RESID 79 (S): CA 62.454 62.454 61.544 0.910 RESID 79 (S): CB 62.787 62.787 62.944 -0.157 RESID 79 (S): H 8.458 8.458 8.531 -0.073 RESID 80 (S): N 114.734 114.734 118.204 -3.470 RESID 80 (S): HA 4.211 4.211 4.268 -0.057 RESID 80 (S): C 177.853 177.853 176.785 1.068 RESID 80 (S): CA 61.190 61.190 60.824 0.366 RESID 80 (S): CB 62.358 62.358 62.777 -0.419 RESID 80 (S): H 8.537 8.537 8.592 -0.055 RESID 81 (S): N 117.137 117.137 119.101 -1.964 RESID 81 (S): HA 4.455 4.455 4.293 0.163 RESID 81 (S): C 175.702 175.702 176.442 -0.740 RESID 81 (S): CA 61.433 61.433 61.391 0.042 RESID 81 (S): CB 63.130 63.130 62.670 0.460 RESID 81 (S): H 7.514 7.514 7.674 -0.160 RESID 82 (L): N 117.548 117.548 121.000 -3.452 RESID 82 (L): HA 4.033 4.033 4.117 -0.084 RESID 82 (L): C 179.445 179.445 178.066 1.379 RESID 82 (L): CA 56.702 56.702 57.430 -0.728 RESID 82 (L): CB 41.788 41.788 41.931 -0.143 RESID 82 (L): H 7.629 7.629 7.658 -0.029 RESID 83 (S): N 113.258 113.258 112.955 0.303 RESID 83 (S): HA 4.214 4.214 4.288 -0.074 RESID 83 (S): C 175.256 175.256 175.449 -0.193 RESID 83 (S): CA 61.192 61.192 60.424 0.768 RESID 83 (S): CB 63.544 63.544 63.663 -0.118 RESID 83 (S): H 7.805 7.805 7.922 -0.117 RESID 84 (N): N 116.565 116.565 118.440 -1.875 RESID 84 (N): HA 4.922 4.922 4.711 0.211 RESID 84 (N): C 175.063 175.063 174.726 0.337 RESID 84 (N): CA 52.672 52.672 54.245 -1.573 RESID 84 (N): CB 39.691 39.691 39.498 0.193 RESID 84 (N): H 7.612 7.612 7.711 -0.099 RESID 85 (A): N 119.819 119.819 121.431 -1.612 RESID 85 (A): HA 4.249 4.249 4.338 -0.089 RESID 85 (A): C 178.113 178.113 176.941 1.172 RESID 85 (A): CA 53.065 53.065 52.563 0.502 RESID 85 (A): CB 19.820 19.820 19.041 0.779 RESID 85 (A): H 7.558 7.558 7.358 0.200 RESID 86 (H): N 118.388 118.388 124.310 -5.922 RESID 86 (H): HA 4.405 4.405 4.399 0.006 RESID 86 (H): C 175.333 175.333 174.906 0.427 RESID 86 (H): CA 55.619 55.619 56.721 -1.102 RESID 86 (H): CB 29.198 29.198 30.647 -1.449 RESID 86 (H): H 8.280 8.280 8.363 -0.083 RESID 87 (I): N 126.618 126.618 127.602 -0.984 RESID 87 (I): HA 4.055 4.055 4.377 -0.322 RESID 87 (I): C 174.718 174.718 175.844 -1.126 RESID 87 (I): CA 59.427 59.427 58.691 0.736 RESID 87 (I): CB 37.442 37.442 37.440 0.002 RESID 87 (I): H 7.873 7.873 8.204 -0.331 RESID 88 (D): N 124.684 124.684 127.577 -2.893 RESID 88 (D): HA 4.512 4.512 4.588 -0.076 RESID 88 (D): C 176.506 176.506 175.669 0.837 RESID 88 (D): CA 53.237 53.237 55.125 -1.888 RESID 88 (D): CB 43.761 43.761 42.491 1.270 RESID 88 (D): H 8.572 8.572 8.768 -0.196 RESID 89 (Y): N 122.959 122.959 124.922 -1.963 RESID 89 (Y): HA 4.379 4.379 4.792 -0.413 RESID 89 (Y): C 176.631 176.631 176.117 0.514 RESID 89 (Y): CA 58.629 58.629 57.616 1.013 RESID 89 (Y): CB 38.462 38.462 39.056 -0.594 RESID 89 (Y): H 8.533 8.533 8.788 -0.255 RESID 90 (T): N 115.232 115.232 115.730 -0.498 RESID 90 (T): HA 3.974 3.974 4.339 -0.365 RESID 90 (T): C 176.298 176.298 175.507 0.791 RESID 90 (T): CA 65.610 65.610 64.272 1.338 RESID 90 (T): CB 68.758 68.758 69.585 -0.827 RESID 90 (T): H 8.024 8.024 8.321 -0.297 RESID 91 (T): N 112.253 112.253 112.901 -0.648 RESID 91 (T): HA 4.290 4.290 4.521 -0.231 RESID 91 (T): C 174.644 174.644 173.513 1.131 RESID 91 (T): CA 61.288 61.288 62.140 -0.852 RESID 91 (T): CB 69.418 69.418 70.130 -0.712 RESID 91 (T): H 8.013 8.013 8.734 -0.721 RESID 92 (K): N 121.833 121.833 121.942 -0.109 RESID 92 (K): HA 4.459 4.459 4.884 -0.425 RESID 92 (K): CA 54.432 54.432 52.801 1.631 RESID 92 (K): CB 29.423 29.423 33.514 -4.091 RESID 92 (K): H 7.883 7.883 7.950 -0.067 RESID 93 (P): HA 4.211 4.211 4.760 -0.549 RESID 93 (P): C 176.775 176.775 175.292 1.483 RESID 93 (P): CA 63.385 63.385 62.698 0.687 RESID 93 (P): CB 32.214 32.214 29.896 2.318 RESID 94 (A): N 122.487 122.487 125.439 -2.952 RESID 94 (A): HA 4.865 4.865 5.102 -0.237 RESID 94 (A): C 175.790 175.790 175.500 0.290 RESID 94 (A): CA 51.011 51.011 50.033 0.978 RESID 94 (A): CB 22.840 22.840 22.870 -0.030 RESID 94 (A): H 8.072 8.072 8.413 -0.341 RESID 95 (I): N 120.526 120.526 120.032 0.494 RESID 95 (I): HA 4.291 4.291 4.694 -0.403 RESID 95 (I): C 175.063 175.063 175.589 -0.526 RESID 95 (I): CA 60.430 60.430 61.483 -1.053 RESID 95 (I): CB 40.656 40.656 39.515 1.141 RESID 95 (I): H 8.099 8.099 8.385 -0.286 RESID 96 (I): N 126.053 126.053 123.175 2.878 RESID 96 (I): HA 4.954 4.954 4.761 0.193 RESID 96 (I): C 175.609 175.609 174.714 0.895 RESID 96 (I): CA 60.290 60.290 58.459 1.831 RESID 96 (I): CB 39.899 39.899 38.850 1.049 RESID 96 (I): H 9.393 9.393 8.056 1.337 RESID 97 (F): N 120.455 120.455 124.743 -4.288 RESID 97 (F): HA 6.017 6.017 5.205 0.812 RESID 97 (F): C 177.044 177.044 175.086 1.958 RESID 97 (F): CA 55.769 55.769 56.206 -0.438 RESID 97 (F): CB 43.686 43.686 42.761 0.925 RESID 97 (F): H 8.626 8.626 8.113 0.513 RESID 98 (R): N 117.253 117.253 122.041 -4.788 RESID 98 (R): HA 5.441 5.441 5.329 0.112 RESID 98 (R): C 176.125 176.125 175.302 0.823 RESID 98 (R): CA 54.963 54.963 55.333 -0.370 RESID 98 (R): CB 35.621 35.621 32.446 3.175 RESID 98 (R): H 9.041 9.041 8.782 0.259 RESID 99 (I): N 120.894 120.894 123.461 -2.567 RESID 99 (I): HA 5.019 5.019 4.623 0.396 RESID 99 (I): C 174.486 174.486 173.862 0.624 RESID 99 (I): CA 60.934 60.934 59.938 0.996 RESID 99 (I): CB 41.415 41.415 41.407 0.008 RESID 99 (I): H 8.499 8.499 8.181 0.318 RESID 100 (A): N 127.368 127.368 127.729 -0.361 RESID 100 (A): HA 4.888 4.888 4.847 0.041 RESID 100 (A): C 175.044 175.044 174.948 0.096 RESID 100 (A): CA 51.356 51.356 50.357 0.999 RESID 100 (A): CB 24.590 24.590 23.122 1.468 RESID 100 (A): H 8.779 8.779 7.955 0.824 RESID 101 (A): N 123.472 123.472 122.272 1.200 RESID 101 (A): HA 5.118 5.118 2.730 2.388 RESID 101 (A): C 174.314 174.314 177.192 -2.878 RESID 101 (A): CA 50.568 50.568 51.016 -0.448 RESID 101 (A): CB 24.621 24.621 19.230 5.391 RESID 101 (A): H 9.955 9.955 8.503 1.452 RESID 102 (R): N 119.295 119.295 124.929 -5.634 RESID 102 (R): HA 4.591 4.591 3.373 1.218 RESID 102 (R): C 176.649 176.649 174.538 2.111 RESID 102 (R): CA 54.071 54.071 54.289 -0.218 RESID 102 (R): CB 33.170 33.170 28.336 4.834 RESID 102 (R): H 8.474 8.474 7.764 0.710 RESID 103 (N): N 124.198 124.198 121.834 2.364 RESID 103 (N): HA 5.454 5.454 5.151 0.303 RESID 103 (N): C 176.327 176.327 176.327 0.000 RESID 103 (N): CA 51.304 51.304 51.852 -0.548 RESID 103 (N): CB 39.659 39.659 41.064 -1.405 RESID 103 (N): H 7.816 7.816 7.778 0.038 RESID 104 (E): N 115.270 115.270 120.503 -5.233 RESID 104 (E): HA 3.853 3.853 4.058 -0.205 RESID 104 (E): C 177.716 177.716 177.482 0.234 RESID 104 (E): CA 59.905 59.905 58.546 1.359 RESID 104 (E): CB 29.164 29.164 29.106 0.058 RESID 104 (E): H 9.416 9.416 8.681 0.735 RESID 105 (K): N 116.576 116.576 117.544 -0.968 RESID 105 (K): HA 4.262 4.262 4.223 0.039 RESID 105 (K): C 177.667 177.667 176.809 0.858 RESID 105 (K): CA 57.055 57.055 56.554 0.501 RESID 105 (K): CB 33.051 33.051 32.884 0.167 RESID 105 (K): H 7.737 7.737 7.669 0.068 RESID 106 (G): N 104.067 104.067 106.185 -2.118 RESID 106 (G): C 172.796 172.796 174.698 -1.902 RESID 106 (G): CA 45.916 45.916 44.391 1.525 RESID 106 (G): H 7.906 7.906 7.576 0.330 RESID 107 (Y): N 117.296 117.296 121.959 -4.663 RESID 107 (Y): HA 4.749 4.749 4.740 0.009 RESID 107 (Y): C 178.772 178.772 176.474 2.298 RESID 107 (Y): CA 59.800 59.800 56.676 3.123 RESID 107 (Y): CB 40.566 40.566 37.717 2.849 RESID 107 (Y): H 8.378 8.378 8.659 -0.281 RESID 108 (G): N 107.379 107.379 109.177 -1.798 RESID 108 (G): CA 44.262 44.262 45.261 -1.000 RESID 108 (G): H 8.651 8.651 7.792 0.859 RESID 109 (P): CA 61.945 61.945 62.639 -0.694 RESID 110 (A): HA 4.871 4.871 4.785 0.086 RESID 110 (A): C 179.404 179.404 176.946 2.458 RESID 110 (A): CA 50.268 50.268 50.471 -0.203 RESID 110 (A): CB 20.115 20.115 22.100 -1.985 RESID 111 (T): N 118.432 118.432 117.188 1.244 RESID 111 (T): HA 4.396 4.396 4.298 0.098 RESID 111 (T): C 173.449 173.449 174.000 -0.551 RESID 111 (T): CA 61.721 61.721 62.773 -1.052 RESID 111 (T): CB 69.967 69.967 69.394 0.573 RESID 111 (T): H 8.810 8.810 8.336 0.474 RESID 112 (Q): N 127.590 127.590 128.580 -0.990 RESID 112 (Q): HA 5.337 5.337 4.882 0.455 RESID 112 (Q): C 175.442 175.442 175.347 0.095 RESID 112 (Q): CA 54.803 54.803 55.589 -0.786 RESID 112 (Q): CB 31.753 31.753 29.594 2.159 RESID 112 (Q): H 8.698 8.698 8.776 -0.078 RESID 113 (V): N 123.646 123.646 122.866 0.780 RESID 113 (V): HA 4.574 4.574 4.799 -0.225 RESID 113 (V): C 173.891 173.891 174.153 -0.262 RESID 113 (V): CA 60.284 60.284 59.578 0.706 RESID 113 (V): CB 36.064 36.064 34.349 1.715 RESID 113 (V): H 9.101 9.101 8.663 0.438 RESID 114 (R): N 122.944 122.944 118.349 4.595 RESID 114 (R): HA 4.933 4.933 5.587 -0.654 RESID 114 (R): C 175.683 175.683 175.088 0.595 RESID 114 (R): CA 54.749 54.749 54.904 -0.155 RESID 114 (R): CB 32.053 32.053 33.005 -0.952 RESID 114 (R): H 8.434 8.434 8.285 0.149 RESID 115 (W): N 126.067 126.067 123.228 2.839 RESID 115 (W): HA 5.257 5.257 5.032 0.225 RESID 115 (W): CA 54.521 54.521 56.438 -1.917 RESID 115 (W): CB 30.048 30.048 31.808 -1.760 RESID 115 (W): H 9.944 9.944 9.024 0.920 RESID 116 (L): N 130.031 130.031 123.848 6.183 RESID 116 (L): HA 4.263 4.263 4.745 -0.482 RESID 116 (L): CA 55.697 55.697 52.849 2.848 RESID 116 (L): CB 41.727 41.727 42.811 -1.084 RESID 116 (L): H 8.722 8.722 8.185 0.537 RESID 117 (Q): N 124.737 124.737 118.224 6.513 RESID 117 (Q): HA 4.048 4.048 3.708 0.340 RESID 117 (Q): CA 57.436 57.436 56.990 0.445 RESID 117 (Q): CB 31.668 31.668 27.024 4.644 RESID 117 (Q): H 7.453 7.453 8.642 -1.189 RESID 118 (E): N 118.531 118.531 117.791 0.740 RESID 118 (E): HA 3.395 3.395 3.206 0.189 RESID 118 (E): CA 54.682 54.682 56.879 -2.197 RESID 118 (E): CB 29.372 29.372 28.507 0.865 RESID 118 (E): H 7.891 7.891 8.045 -0.154 RESID 119 (T): N 121.831 121.831 113.941 7.890 RESID 119 (T): HA 4.267 4.267 4.135 0.132 RESID 119 (T): CA 55.604 55.604 63.162 -7.558 RESID 119 (T): CB 69.285 69.285 68.735 0.550 RESID 119 (T): H 7.892 7.892 7.857 0.035 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.268 ----- ----- RESID 8 (G): -6.813 ----- ----- -0.993 ----- -0.130 RESID 9 (A): -0.496 0.049 ----- -0.336 -1.523 0.048 RESID 10 (P): ----- -0.557 ----- 0.664 0.344 ----- RESID 11 (C): -2.932 0.276 -2.085 -0.634 0.649 -0.366 RESID 12 (A): -0.900 -0.089 -0.496 -0.238 0.204 -0.147 RESID 13 (I): -1.369 0.088 0.929 0.125 -0.221 0.062 RESID 14 (K): 0.399 -0.108 0.924 1.226 -0.119 0.898 RESID 15 (I): -1.337 -0.213 0.999 0.484 -0.347 -0.242 RESID 16 (S): -0.559 0.065 1.277 -0.774 -0.763 0.073 RESID 17 (K): -0.200 0.266 0.361 0.618 0.888 0.234 RESID 18 (S): 2.644 0.092 ----- 0.852 0.919 0.395 RESID 19 (P): ----- -0.098 -0.196 0.696 -0.118 ----- RESID 20 (D): -6.706 0.022 0.058 -1.752 -0.466 -0.507 RESID 21 (G): 1.507 ----- 0.207 0.916 ----- 0.305 RESID 22 (A): 1.211 -0.385 -0.385 0.914 -0.628 0.257 RESID 23 (H): 0.372 0.422 0.397 -2.660 -1.116 0.654 RESID 24 (L): 2.193 0.063 0.609 1.650 -0.766 0.414 RESID 25 (T): -1.347 0.076 -0.147 0.516 0.465 0.237 RESID 26 (W): -0.598 -0.373 -0.168 0.332 -1.168 -0.090 RESID 27 (E): -3.110 -0.091 ----- -0.362 -1.205 0.017 RESID 28 (P): ----- -0.734 ----- 3.984 1.067 ----- RESID 29 (P): ----- -0.208 ----- -0.915 0.317 ----- RESID 30 (S): -2.890 -0.618 ----- -1.270 1.452 -0.092 RESID 31 (V): -5.581 0.060 ----- -0.808 -0.701 0.661 RESID 32 (T): 5.962 -0.423 ----- -0.397 -6.266 -0.058 RESID 33 (S): -8.175 -0.089 -0.652 0.224 -1.277 -0.390 RESID 34 (G): 0.702 ----- 0.470 -0.454 ----- -0.350 RESID 35 (K): 5.256 0.337 0.776 -0.509 2.333 0.638 RESID 36 (I): -2.037 0.204 0.279 -4.035 -2.663 -0.063 RESID 37 (I): 0.102 -0.283 0.210 -0.282 -0.387 -0.560 RESID 38 (E): -1.834 -0.481 -2.204 0.689 1.746 -0.593 RESID 39 (Y): 1.119 0.661 1.796 -0.291 0.480 0.509 RESID 40 (S): -1.807 1.447 0.651 2.116 3.833 0.249 RESID 41 (V): 0.099 0.226 0.966 -1.462 -0.206 0.251 RESID 42 (Y): -0.643 0.135 0.588 -0.635 -0.031 0.643 RESID 43 (L): -1.554 0.457 1.464 0.742 2.232 0.428 RESID 44 (A): -1.664 -0.198 1.864 -0.648 -0.914 0.544 RESID 45 (I): 2.604 -0.239 0.774 2.087 0.966 0.023 RESID 46 (Q): -0.913 0.130 0.371 -1.600 1.372 0.188 RESID 47 (S): 0.267 0.143 2.163 -0.745 0.718 0.015 RESID 48 (S): 1.326 -0.188 ----- 0.492 -0.825 -0.344 RESID 49 (Q): -1.807 -0.252 2.345 -0.487 0.046 -0.259 RESID 50 (A): 0.010 -0.733 2.720 0.942 -2.161 0.061 RESID 51 (S): -2.074 -0.170 2.944 -5.925 -2.490 -0.244 RESID 52 (G): -3.551 ----- 2.080 -0.331 ----- -0.206 RESID 53 (E): -3.429 -0.144 ----- 0.156 -0.521 -0.221 RESID 54 (P): ----- -0.148 1.001 0.961 0.171 ----- RESID 55 (K): -1.461 0.006 0.834 -0.253 1.044 -0.155 RESID 56 (S): -0.153 0.205 1.125 1.163 -0.169 0.132 RESID 57 (S): 0.641 0.309 1.531 -1.020 1.976 0.037 RESID 58 (T): -1.664 -0.096 ----- 1.197 -0.280 0.067 RESID 59 (P): ----- -0.226 1.710 -0.888 2.654 ----- RESID 60 (A): -5.505 -0.142 2.193 0.489 -0.883 0.341 RESID 61 (Q): -5.145 -0.086 0.636 0.365 1.486 -0.359 RESID 62 (L): -0.908 -0.278 0.802 1.286 -0.026 0.022 RESID 63 (A): 1.214 0.086 0.389 -0.637 0.408 0.652 RESID 64 (F): -3.954 0.367 1.441 2.468 0.276 0.162 RESID 65 (M): -1.985 0.323 ----- -1.537 2.860 0.023 RESID 66 (R): -9.144 -0.290 0.918 1.557 2.064 -1.491 RESID 67 (V): -3.765 0.721 -0.433 -2.306 1.906 0.668 RESID 68 (Y): -3.834 0.535 -0.353 -1.310 6.420 0.024 RESID 69 (C): 1.170 0.811 1.349 -1.007 -1.095 -0.140 RESID 70 (G): 2.396 ----- ----- 1.157 ----- 0.932 RESID 71 (P): ----- -0.040 ----- ----- 0.202 ----- RESID 72 (S): -1.925 -0.127 ----- 0.327 -1.517 -0.793 RESID 73 (P): ----- -0.474 ----- 0.392 0.089 ----- RESID 74 (S): -0.032 1.225 ----- -1.252 2.739 -1.379 RESID 75 (C): 5.102 -0.776 -3.893 2.945 -0.625 -2.178 RESID 76 (L): -4.404 0.515 1.786 -1.502 2.205 -0.443 RESID 77 (V): 8.619 -0.120 0.313 0.926 -2.808 1.425 RESID 78 (Q): 0.329 -0.277 1.035 1.472 0.470 -0.032 RESID 79 (S): -1.097 -0.086 0.797 0.910 -0.157 -0.073 RESID 80 (S): -3.470 -0.057 1.068 0.366 -0.419 -0.055 RESID 81 (S): -1.964 0.163 -0.740 0.042 0.460 -0.160 RESID 82 (L): -3.452 -0.084 1.379 -0.728 -0.143 -0.029 RESID 83 (S): 0.303 -0.074 -0.193 0.768 -0.118 -0.117 RESID 84 (N): -1.875 0.211 0.337 -1.573 0.193 -0.099 RESID 85 (A): -1.612 -0.089 1.172 0.502 0.779 0.200 RESID 86 (H): -5.922 0.006 0.427 -1.102 -1.449 -0.083 RESID 87 (I): -0.984 -0.322 -1.126 0.736 0.002 -0.331 RESID 88 (D): -2.893 -0.076 0.837 -1.888 1.270 -0.196 RESID 89 (Y): -1.963 -0.413 0.514 1.013 -0.594 -0.255 RESID 90 (T): -0.498 -0.365 0.791 1.338 -0.827 -0.297 RESID 91 (T): -0.648 -0.231 1.131 -0.852 -0.712 -0.721 RESID 92 (K): -0.109 -0.425 ----- 1.631 -4.091 -0.067 RESID 93 (P): ----- -0.549 1.483 0.687 2.318 ----- RESID 94 (A): -2.952 -0.237 0.290 0.978 -0.030 -0.341 RESID 95 (I): 0.494 -0.403 -0.526 -1.053 1.141 -0.286 RESID 96 (I): 2.878 0.193 0.895 1.831 1.049 1.337 RESID 97 (F): -4.288 0.812 1.958 -0.438 0.925 0.513 RESID 98 (R): -4.788 0.112 0.823 -0.370 3.175 0.259 RESID 99 (I): -2.567 0.396 0.624 0.996 0.008 0.318 RESID 100 (A): -0.361 0.041 0.096 0.999 1.468 0.824 RESID 101 (A): 1.200 2.388 -2.878 -0.448 5.391 1.452 RESID 102 (R): -5.634 1.218 2.111 -0.218 4.834 0.710 RESID 103 (N): 2.364 0.303 0.000 -0.548 -1.405 0.038 RESID 104 (E): -5.233 -0.205 0.234 1.359 0.058 0.735 RESID 105 (K): -0.968 0.039 0.858 0.501 0.167 0.068 RESID 106 (G): -2.118 ----- -1.902 1.525 ----- 0.330 RESID 107 (Y): -4.663 0.009 2.298 3.123 2.849 -0.281 RESID 108 (G): -1.798 ----- ----- -1.000 ----- 0.859 RESID 109 (P): ----- ----- ----- -0.694 ----- ----- RESID 110 (A): ----- 0.086 2.458 -0.203 -1.985 ----- RESID 111 (T): 1.244 0.098 -0.551 -1.052 0.573 0.474 RESID 112 (Q): -0.990 0.455 0.095 -0.786 2.159 -0.078 RESID 113 (V): 0.780 -0.225 -0.262 0.706 1.715 0.438 RESID 114 (R): 4.595 -0.654 0.595 -0.155 -0.952 0.149 RESID 115 (W): 2.839 0.225 ----- -1.917 -1.760 0.920 RESID 116 (L): 6.183 -0.482 ----- 2.848 -1.084 0.537 RESID 117 (Q): 6.513 0.340 ----- 0.445 4.644 -1.189 RESID 118 (E): 0.740 0.189 ----- -2.197 0.865 -0.154 RESID 119 (T): 7.890 0.132 ----- -7.558 0.550 0.035 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 102 Average Difference: 0.884 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 105 Average Difference: -0.028 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 85 Average Difference: -0.581 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 5.700 ppm Count: 113 Average Difference: 0.535 +/- 5.700 ppm DATA CS_STAT_INFO CB RMS: 1.828 ppm Count: 105 Average Difference: -0.315 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 102 Average Difference: -0.050 +/- 0.554 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 121.009 -3.137 RESID 6 (F): HA 4.790 4.790 4.728 0.062 RESID 6 (F): CA 56.026 56.026 53.804 2.222 RESID 6 (F): CB 38.260 38.260 38.132 0.128 RESID 6 (F): H 7.818 7.818 8.494 -0.676 RESID 7 (P): CA 4.186 4.186 62.948 -58.762 RESID 8 (G): N 101.657 101.657 106.981 -5.324 RESID 8 (G): CA 44.176 44.176 44.476 -0.300 RESID 8 (G): H 7.927 7.927 8.507 -0.580 RESID 9 (A): N 120.767 120.767 121.903 -1.136 RESID 9 (A): HA 4.865 4.865 4.055 0.810 RESID 9 (A): CA 50.198 50.198 51.706 -1.508 RESID 9 (A): CB 18.937 18.937 17.898 1.039 RESID 9 (A): H 8.235 8.235 8.242 -0.007 RESID 10 (P): HA 4.357 4.357 4.789 -0.432 RESID 10 (P): CA 63.312 63.312 62.670 0.641 RESID 10 (P): CB 32.811 32.811 32.427 0.384 RESID 11 (C): N 114.905 114.905 118.475 -3.570 RESID 11 (C): HA 4.938 4.938 4.684 0.254 RESID 11 (C): C 172.706 172.706 174.371 -1.665 RESID 11 (C): CA 56.838 56.838 57.633 -0.794 RESID 11 (C): CB 32.139 32.139 31.402 0.737 RESID 11 (C): H 8.084 8.084 8.504 -0.420 RESID 12 (A): N 120.844 120.844 122.040 -1.196 RESID 12 (A): HA 3.927 3.927 4.017 -0.090 RESID 12 (A): C 176.005 176.005 176.871 -0.866 RESID 12 (A): CA 52.764 52.764 52.981 -0.217 RESID 12 (A): CB 17.596 17.596 17.662 -0.066 RESID 12 (A): H 8.535 8.535 8.547 -0.012 RESID 13 (I): N 116.800 116.800 118.946 -2.146 RESID 13 (I): HA 4.453 4.453 4.590 -0.137 RESID 13 (I): C 177.506 177.506 176.661 0.845 RESID 13 (I): CA 62.335 62.335 62.146 0.189 RESID 13 (I): CB 37.868 37.868 38.656 -0.788 RESID 13 (I): H 7.802 7.802 7.843 -0.041 RESID 14 (K): N 129.030 129.030 127.240 1.790 RESID 14 (K): HA 4.597 4.597 4.858 -0.261 RESID 14 (K): C 175.508 175.508 174.600 0.908 RESID 14 (K): CA 55.552 55.552 54.601 0.951 RESID 14 (K): CB 35.288 35.288 36.540 -1.252 RESID 14 (K): H 9.249 9.249 8.741 0.508 RESID 15 (I): N 121.333 121.333 119.180 2.153 RESID 15 (I): HA 4.584 4.584 5.032 -0.448 RESID 15 (I): C 175.983 175.983 175.882 0.101 RESID 15 (I): CA 60.808 60.808 60.270 0.538 RESID 15 (I): CB 40.620 40.620 41.545 -0.925 RESID 15 (I): H 8.231 8.231 8.497 -0.266 RESID 16 (S): N 120.251 120.251 119.690 0.561 RESID 16 (S): HA 4.933 4.933 5.051 -0.118 RESID 16 (S): C 173.725 173.725 173.253 0.472 RESID 16 (S): CA 56.656 56.656 57.217 -0.561 RESID 16 (S): CB 65.750 65.750 66.353 -0.603 RESID 16 (S): H 8.694 8.694 8.347 0.347 RESID 17 (K): N 124.155 124.155 123.352 0.803 RESID 17 (K): HA 4.660 4.660 4.538 0.122 RESID 17 (K): C 175.815 175.815 175.575 0.240 RESID 17 (K): CA 57.275 57.275 56.405 0.870 RESID 17 (K): CB 34.566 34.566 33.221 1.345 RESID 17 (K): H 8.985 8.985 8.731 0.254 RESID 18 (S): N 121.663 121.663 120.571 1.092 RESID 18 (S): HA 5.076 5.076 4.968 0.108 RESID 18 (S): CA 56.676 56.676 55.556 1.119 RESID 18 (S): CB 64.993 64.993 64.563 0.430 RESID 18 (S): H 8.555 8.555 8.276 0.279 RESID 19 (P): HA 4.334 4.334 4.443 -0.109 RESID 19 (P): C 177.406 177.406 177.007 0.399 RESID 19 (P): CA 65.489 65.489 65.068 0.421 RESID 19 (P): CB 32.065 32.065 31.694 0.371 RESID 20 (D): N 110.573 110.573 117.631 -7.058 RESID 20 (D): HA 4.679 4.679 4.795 -0.116 RESID 20 (D): C 176.667 176.667 175.795 0.872 RESID 20 (D): CA 53.558 53.558 54.005 -0.447 RESID 20 (D): CB 41.423 41.423 42.195 -0.772 RESID 20 (D): H 8.019 8.019 7.980 0.039 RESID 21 (G): N 107.592 107.592 105.568 2.024 RESID 21 (G): C 172.365 172.365 172.283 0.082 RESID 21 (G): CA 45.730 45.730 44.561 1.169 RESID 21 (G): H 7.623 7.623 7.425 0.198 RESID 22 (A): N 123.764 123.764 122.827 0.937 RESID 22 (A): HA 4.787 4.787 5.152 -0.365 RESID 22 (A): C 175.801 175.801 176.429 -0.628 RESID 22 (A): CA 50.779 50.779 50.119 0.660 RESID 22 (A): CB 21.134 21.134 20.748 0.386 RESID 22 (A): H 8.704 8.704 8.332 0.372 RESID 23 (H): N 120.666 120.666 122.783 -2.117 RESID 23 (H): HA 4.981 4.981 4.658 0.323 RESID 23 (H): C 174.199 174.199 174.407 -0.208 RESID 23 (H): CA 54.267 54.267 53.946 0.321 RESID 23 (H): CB 29.989 29.989 28.331 1.658 RESID 23 (H): H 9.088 9.088 8.800 0.288 RESID 24 (L): N 127.467 127.467 126.113 1.354 RESID 24 (L): HA 5.180 5.180 4.661 0.519 RESID 24 (L): C 176.430 176.430 176.692 -0.262 RESID 24 (L): CA 55.528 55.528 54.654 0.874 RESID 24 (L): CB 44.957 44.957 41.825 3.132 RESID 24 (L): H 8.702 8.702 7.854 0.848 RESID 25 (T): N 111.459 111.459 118.089 -6.630 RESID 25 (T): HA 4.186 4.186 4.186 -0.000 RESID 25 (T): C 172.720 172.720 172.819 -0.099 RESID 25 (T): CA 60.798 60.798 61.646 -0.848 RESID 25 (T): CB 72.021 72.021 71.739 0.283 RESID 25 (T): H 8.643 8.643 8.533 0.110 RESID 26 (W): N 117.073 117.073 121.198 -4.125 RESID 26 (W): HA 5.033 5.033 5.415 -0.382 RESID 26 (W): C 173.425 173.425 174.234 -0.809 RESID 26 (W): CA 56.687 56.687 55.481 1.206 RESID 26 (W): CB 30.157 30.157 30.620 -0.463 RESID 26 (W): H 7.301 7.301 7.959 -0.658 RESID 27 (E): N 115.563 115.563 120.322 -4.759 RESID 27 (E): HA 4.822 4.822 4.460 0.362 RESID 27 (E): CA 52.889 52.889 55.371 -2.482 RESID 27 (E): CB 30.830 30.830 29.223 1.607 RESID 27 (E): H 8.753 8.753 8.397 0.356 RESID 28 (P): HA 4.339 4.339 4.638 -0.299 RESID 28 (P): CA 65.547 65.547 61.202 4.345 RESID 28 (P): CB 32.141 32.141 30.974 1.167 RESID 29 (P): HA 4.285 4.285 4.510 -0.225 RESID 29 (P): CA 61.980 61.980 63.447 -1.467 RESID 29 (P): CB 32.884 32.884 31.087 1.798 RESID 30 (S): N 110.838 110.838 119.234 -8.396 RESID 30 (S): HA 3.910 3.910 4.650 -0.740 RESID 30 (S): CA 56.967 56.967 58.271 -1.304 RESID 30 (S): CB 64.771 64.771 64.275 0.496 RESID 30 (S): H 8.317 8.317 8.368 -0.051 RESID 31 (V): N 114.209 114.209 121.381 -7.172 RESID 31 (V): HA 4.208 4.208 4.186 0.022 RESID 31 (V): CA 61.780 61.780 63.388 -1.607 RESID 31 (V): CB 32.771 32.771 31.823 0.948 RESID 31 (V): H 8.320 8.320 8.105 0.215 RESID 32 (T): N 119.600 119.600 111.731 7.869 RESID 32 (T): HA 4.179 4.179 4.633 -0.454 RESID 32 (T): CA 60.465 60.465 60.974 -0.509 RESID 32 (T): CB 63.211 63.211 71.380 -8.169 RESID 32 (T): H 7.828 7.828 7.656 0.172 RESID 33 (S): N 115.967 115.967 117.487 -1.520 RESID 33 (S): HA 4.179 4.179 4.474 -0.295 RESID 33 (S): C 174.332 174.332 174.488 -0.156 RESID 33 (S): CA 60.428 60.428 58.130 2.298 RESID 33 (S): CB 62.209 62.209 62.238 -0.029 RESID 33 (S): H 8.292 8.292 8.623 -0.331 RESID 34 (G): N 106.879 106.879 109.244 -2.365 RESID 34 (G): C 173.709 173.709 173.434 0.275 RESID 34 (G): CA 44.371 44.371 44.530 -0.159 RESID 34 (G): H 7.848 7.848 7.698 0.150 RESID 35 (K): N 122.205 122.205 127.060 -4.855 RESID 35 (K): HA 4.310 4.310 4.227 0.083 RESID 35 (K): C 176.262 176.262 175.847 0.415 RESID 35 (K): CA 55.671 55.671 55.409 0.262 RESID 35 (K): CB 34.247 34.247 32.170 2.077 RESID 35 (K): H 8.628 8.628 8.517 0.111 RESID 36 (I): N 120.178 120.178 124.839 -4.661 RESID 36 (I): HA 4.121 4.121 3.893 0.228 RESID 36 (I): C 177.751 177.751 176.935 0.816 RESID 36 (I): CA 58.921 58.921 62.795 -3.874 RESID 36 (I): CB 35.312 35.312 38.426 -3.114 RESID 36 (I): H 8.344 8.344 7.998 0.346 RESID 37 (I): N 122.285 122.285 120.573 1.712 RESID 37 (I): HA 4.217 4.217 4.468 -0.251 RESID 37 (I): C 176.085 176.085 175.796 0.289 RESID 37 (I): CA 60.942 60.942 61.277 -0.335 RESID 37 (I): CB 39.799 39.799 40.288 -0.489 RESID 37 (I): H 8.460 8.460 8.967 -0.507 RESID 38 (E): N 116.489 116.489 119.364 -2.875 RESID 38 (E): HA 4.169 4.169 4.626 -0.457 RESID 38 (E): C 171.864 171.864 174.240 -2.376 RESID 38 (E): CA 55.976 55.976 55.257 0.719 RESID 38 (E): CB 34.480 34.480 33.166 1.314 RESID 38 (E): H 7.143 7.143 7.713 -0.570 RESID 39 (Y): N 118.418 118.418 117.739 0.679 RESID 39 (Y): HA 5.695 5.695 5.088 0.607 RESID 39 (Y): C 176.190 176.190 174.998 1.192 RESID 39 (Y): CA 56.911 56.911 57.684 -0.773 RESID 39 (Y): CB 43.736 43.736 43.555 0.181 RESID 39 (Y): H 8.860 8.860 8.818 0.042 RESID 40 (S): N 111.613 111.613 112.869 -1.256 RESID 40 (S): HA 5.497 5.497 4.889 0.608 RESID 40 (S): C 172.888 172.888 172.325 0.563 RESID 40 (S): CA 58.729 58.729 57.098 1.631 RESID 40 (S): CB 69.596 69.596 66.995 2.601 RESID 40 (S): H 8.705 8.705 8.646 0.059 RESID 41 (V): N 119.202 119.202 121.566 -2.364 RESID 41 (V): HA 4.836 4.836 4.688 0.148 RESID 41 (V): C 175.106 175.106 174.701 0.405 RESID 41 (V): CA 60.666 60.666 61.313 -0.647 RESID 41 (V): CB 34.691 34.691 33.989 0.702 RESID 41 (V): H 8.428 8.428 8.363 0.065 RESID 42 (Y): N 124.792 124.792 125.779 -0.987 RESID 42 (Y): HA 5.496 5.496 5.196 0.300 RESID 42 (Y): C 174.659 174.659 174.626 0.033 RESID 42 (Y): CA 55.760 55.760 57.033 -1.273 RESID 42 (Y): CB 42.396 42.396 40.092 2.304 RESID 42 (Y): H 9.773 9.773 9.201 0.572 RESID 43 (L): N 123.210 123.210 122.525 0.685 RESID 43 (L): HA 5.253 5.253 4.694 0.559 RESID 43 (L): C 176.296 176.296 174.804 1.492 RESID 43 (L): CA 53.346 53.346 52.862 0.484 RESID 43 (L): CB 48.549 48.549 46.701 1.848 RESID 43 (L): H 9.368 9.368 8.796 0.572 RESID 44 (A): N 127.556 127.556 129.350 -1.794 RESID 44 (A): HA 4.324 4.324 4.729 -0.405 RESID 44 (A): C 178.318 178.318 176.537 1.781 RESID 44 (A): CA 51.744 51.744 52.040 -0.296 RESID 44 (A): CB 18.649 18.649 19.661 -1.012 RESID 44 (A): H 8.366 8.366 8.686 -0.320 RESID 45 (I): N 119.672 119.672 119.122 0.550 RESID 45 (I): HA 4.743 4.743 5.160 -0.417 RESID 45 (I): C 175.937 175.937 175.170 0.767 RESID 45 (I): CA 60.120 60.120 58.133 1.988 RESID 45 (I): CB 41.789 41.789 41.483 0.306 RESID 45 (I): H 8.599 8.599 8.164 0.435 RESID 46 (Q): N 120.248 120.248 121.559 -1.311 RESID 46 (Q): HA 4.407 4.407 4.384 0.023 RESID 46 (Q): C 176.355 176.355 175.029 1.326 RESID 46 (Q): CA 55.814 55.814 56.897 -1.083 RESID 46 (Q): CB 29.840 29.840 27.274 2.566 RESID 46 (Q): H 8.207 8.207 8.445 -0.238 RESID 47 (S): N 117.541 117.541 117.194 0.347 RESID 47 (S): HA 4.445 4.445 4.700 -0.255 RESID 47 (S): C 175.100 175.100 172.498 2.602 RESID 47 (S): CA 57.957 57.957 57.496 0.461 RESID 47 (S): CB 64.188 64.188 64.032 0.156 RESID 47 (S): H 8.316 8.316 7.947 0.369 RESID 48 (S): N 116.421 116.421 115.469 0.952 RESID 48 (S): HA 4.446 4.446 4.761 -0.315 RESID 48 (S): CA 58.395 58.395 58.355 0.040 RESID 48 (S): CB 63.932 63.932 64.353 -0.422 RESID 48 (S): H 8.096 8.096 8.410 -0.314 RESID 49 (Q): N 120.755 120.755 122.003 -1.248 RESID 49 (Q): HA 4.311 4.311 4.593 -0.282 RESID 49 (Q): C 176.420 176.420 174.525 1.895 RESID 49 (Q): CA 55.842 55.842 54.767 1.075 RESID 49 (Q): CB 29.751 29.751 30.438 -0.687 RESID 49 (Q): H 8.308 8.308 8.284 0.024 RESID 50 (A): N 124.199 124.199 126.089 -1.890 RESID 50 (A): HA 4.312 4.312 4.284 0.028 RESID 50 (A): C 178.375 178.375 176.853 1.522 RESID 50 (A): CA 52.620 52.620 53.218 -0.598 RESID 50 (A): CB 19.453 19.453 18.455 0.998 RESID 50 (A): H 8.219 8.219 8.558 -0.339 RESID 51 (S): N 113.652 113.652 118.192 -4.540 RESID 51 (S): HA 4.307 4.307 4.527 -0.220 RESID 51 (S): C 175.739 175.739 173.189 2.550 RESID 51 (S): CA 52.695 52.695 58.571 -5.876 RESID 51 (S): CB 62.104 62.104 66.066 -3.962 RESID 51 (S): H 8.148 8.148 8.292 -0.144 RESID 52 (G): N 109.442 109.442 111.348 -1.906 RESID 52 (G): C 174.511 174.511 173.855 0.656 RESID 52 (G): CA 45.398 45.398 45.561 -0.163 RESID 52 (G): H 8.267 8.267 8.077 0.190 RESID 53 (E): N 120.137 120.137 123.207 -3.070 RESID 53 (E): HA 4.553 4.553 4.456 0.097 RESID 53 (E): CA 54.055 54.055 54.769 -0.714 RESID 53 (E): CB 29.844 29.844 29.825 0.019 RESID 53 (E): H 7.951 7.951 8.253 -0.302 RESID 54 (P): HA 4.365 4.365 4.463 -0.098 RESID 54 (P): C 177.830 177.830 176.212 1.618 RESID 54 (P): CA 63.710 63.710 63.003 0.707 RESID 54 (P): CB 32.712 32.712 30.289 2.423 RESID 55 (K): N 119.406 119.406 119.008 0.398 RESID 55 (K): HA 4.265 4.265 3.811 0.454 RESID 55 (K): C 177.347 177.347 176.453 0.894 RESID 55 (K): CA 56.697 56.697 57.720 -1.023 RESID 55 (K): CB 33.246 33.246 31.940 1.306 RESID 55 (K): H 8.315 8.315 8.323 -0.008 RESID 56 (S): N 114.624 114.624 113.365 1.259 RESID 56 (S): HA 4.564 4.564 4.293 0.271 RESID 56 (S): C 175.285 175.285 174.669 0.616 RESID 56 (S): CA 60.090 60.090 60.340 -0.250 RESID 56 (S): CB 63.305 63.305 63.614 -0.308 RESID 56 (S): H 8.090 8.090 7.902 0.188 RESID 57 (S): N 116.016 116.016 114.188 1.828 RESID 57 (S): HA 4.455 4.455 4.683 -0.228 RESID 57 (S): C 174.988 174.988 172.987 2.001 RESID 57 (S): CA 58.332 58.332 58.152 0.180 RESID 57 (S): CB 63.876 63.876 64.241 -0.365 RESID 57 (S): H 8.224 8.224 8.331 -0.107 RESID 58 (T): N 116.090 116.090 118.348 -2.258 RESID 58 (T): HA 4.602 4.602 4.586 0.016 RESID 58 (T): CA 59.935 59.935 59.772 0.163 RESID 58 (T): CB 69.773 69.773 69.511 0.262 RESID 58 (T): H 7.939 7.939 8.268 -0.329 RESID 59 (P): HA 4.281 4.281 4.393 -0.112 RESID 59 (P): C 177.272 177.272 176.662 0.610 RESID 59 (P): CA 62.076 62.076 63.286 -1.210 RESID 59 (P): CB 32.778 32.778 31.320 1.458 RESID 60 (A): N 122.319 122.319 126.285 -3.966 RESID 60 (A): HA 4.219 4.219 3.977 0.242 RESID 60 (A): C 178.277 178.277 177.040 1.237 RESID 60 (A): CA 52.500 52.500 52.707 -0.207 RESID 60 (A): CB 19.459 19.459 17.507 1.952 RESID 60 (A): H 8.156 8.156 8.375 -0.219 RESID 61 (Q): N 117.680 117.680 114.236 3.444 RESID 61 (Q): HA 4.278 4.278 3.734 0.544 RESID 61 (Q): C 176.148 176.148 175.795 0.353 RESID 61 (Q): CA 55.525 55.525 55.696 -0.171 RESID 61 (Q): CB 30.044 30.044 26.736 3.308 RESID 61 (Q): H 8.016 8.016 7.711 0.305 RESID 62 (L): N 121.805 121.805 118.862 2.943 RESID 62 (L): HA 4.129 4.129 3.886 0.243 RESID 62 (L): C 176.202 176.202 176.468 -0.266 RESID 62 (L): CA 54.574 54.574 55.187 -0.613 RESID 62 (L): CB 43.290 43.290 41.353 1.937 RESID 62 (L): H 7.968 7.968 7.279 0.689 RESID 63 (A): N 124.947 124.947 125.747 -0.800 RESID 63 (A): HA 4.496 4.496 4.450 0.046 RESID 63 (A): C 176.252 176.252 175.895 0.357 RESID 63 (A): CA 50.798 50.798 50.590 0.208 RESID 63 (A): CB 20.646 20.646 19.742 0.904 RESID 63 (A): H 8.434 8.434 7.864 0.570 RESID 64 (F): N 117.099 117.099 121.756 -4.657 RESID 64 (F): HA 5.084 5.084 4.991 0.093 RESID 64 (F): C 176.403 176.403 174.910 1.493 RESID 64 (F): CA 57.733 57.733 55.196 2.537 RESID 64 (F): CB 42.810 42.810 42.514 0.296 RESID 64 (F): H 8.446 8.446 8.366 0.080 RESID 65 (M): N 120.470 120.470 121.572 -1.102 RESID 65 (M): HA 4.902 4.902 5.096 -0.194 RESID 65 (M): CA 53.984 53.984 54.394 -0.410 RESID 65 (M): CB 36.825 36.825 36.218 0.607 RESID 65 (M): H 9.050 9.050 9.309 -0.259 RESID 66 (R): N 120.685 120.685 128.669 -7.984 RESID 66 (R): HA 4.143 4.143 4.268 -0.125 RESID 66 (R): C 176.916 176.916 175.941 0.975 RESID 66 (R): CA 57.962 57.962 56.093 1.869 RESID 66 (R): CB 31.072 31.072 27.633 3.439 RESID 66 (R): H 7.540 7.540 8.925 -1.385 RESID 67 (V): N 117.677 117.677 116.414 1.263 RESID 67 (V): HA 4.714 4.714 3.832 0.882 RESID 67 (V): C 175.777 175.777 176.452 -0.675 RESID 67 (V): CA 60.919 60.919 64.911 -3.992 RESID 67 (V): CB 33.414 33.414 31.760 1.654 RESID 67 (V): H 8.859 8.859 7.835 1.024 RESID 68 (Y): N 120.707 120.707 123.094 -2.387 RESID 68 (Y): HA 4.777 4.777 4.484 0.293 RESID 68 (Y): C 173.712 173.712 175.035 -1.323 RESID 68 (Y): CA 58.305 58.305 58.873 -0.568 RESID 68 (Y): CB 43.056 43.056 37.347 5.709 RESID 68 (Y): H 7.539 7.539 7.495 0.044 RESID 69 (C): N 127.927 127.927 125.617 2.310 RESID 69 (C): HA 5.069 5.069 4.663 0.406 RESID 69 (C): C 174.094 174.094 173.616 0.478 RESID 69 (C): CA 57.190 57.190 58.253 -1.063 RESID 69 (C): CB 27.990 27.990 29.391 -1.401 RESID 69 (C): H 7.601 7.601 8.005 -0.404 RESID 70 (G): N 114.822 114.822 113.267 1.555 RESID 70 (G): CA 46.146 46.146 44.602 1.544 RESID 70 (G): H 8.336 8.336 8.150 0.186 RESID 71 (P): HA 4.548 4.548 4.497 0.051 RESID 71 (P): CB 32.664 32.664 32.454 0.210 RESID 72 (S): N 112.451 112.451 113.912 -1.461 RESID 72 (S): HA 4.850 4.850 4.770 0.080 RESID 72 (S): CA 56.874 56.874 56.333 0.541 RESID 72 (S): CB 63.248 63.248 63.205 0.043 RESID 72 (S): H 7.327 7.327 8.153 -0.826 RESID 73 (P): HA 4.193 4.193 4.699 -0.506 RESID 73 (P): CA 63.555 63.555 62.908 0.647 RESID 73 (P): CB 32.236 32.236 32.292 -0.056 RESID 74 (S): N 111.450 111.450 110.919 0.531 RESID 74 (S): HA 3.907 3.907 3.074 0.833 RESID 74 (S): CA 56.710 56.710 58.357 -1.647 RESID 74 (S): CB 64.647 64.647 61.438 3.209 RESID 74 (S): H 6.909 6.909 7.124 -0.215 RESID 75 (C): N 124.103 124.103 119.338 4.765 RESID 75 (C): HA 3.559 3.559 4.195 -0.636 RESID 75 (C): C 171.568 171.568 175.003 -3.435 RESID 75 (C): CA 62.200 62.200 59.876 2.324 RESID 75 (C): CB 26.251 26.251 28.537 -2.286 RESID 75 (C): H 6.017 6.017 7.609 -1.592 RESID 76 (L): N 121.191 121.191 123.999 -2.808 RESID 76 (L): HA 4.823 4.823 4.400 0.423 RESID 76 (L): C 176.786 176.786 176.539 0.247 RESID 76 (L): CA 53.365 53.365 55.570 -2.205 RESID 76 (L): CB 44.226 44.226 43.141 1.085 RESID 76 (L): H 8.015 8.015 8.048 -0.033 RESID 77 (V): N 126.347 126.347 121.001 5.346 RESID 77 (V): HA 4.252 4.252 4.379 -0.127 RESID 77 (V): C 175.529 175.529 174.711 0.818 RESID 77 (V): CA 61.651 61.651 61.117 0.534 RESID 77 (V): CB 32.676 32.676 34.153 -1.477 RESID 77 (V): H 9.084 9.084 8.242 0.842 RESID 78 (Q): N 124.566 124.566 126.294 -1.728 RESID 78 (Q): HA 4.515 4.515 4.345 0.170 RESID 78 (Q): C 178.805 178.805 177.434 1.371 RESID 78 (Q): CA 56.916 56.916 57.289 -0.373 RESID 78 (Q): CB 30.398 30.398 29.116 1.282 RESID 78 (Q): H 8.908 8.908 8.812 0.096 RESID 79 (S): N 116.974 116.974 119.529 -2.555 RESID 79 (S): HA 4.087 4.087 4.200 -0.113 RESID 79 (S): C 177.179 177.179 176.236 0.943 RESID 79 (S): CA 62.454 62.454 61.750 0.704 RESID 79 (S): CB 62.787 62.787 63.134 -0.347 RESID 79 (S): H 8.458 8.458 8.615 -0.157 RESID 80 (S): N 114.734 114.734 117.191 -2.457 RESID 80 (S): HA 4.211 4.211 4.182 0.029 RESID 80 (S): C 177.853 177.853 176.514 1.339 RESID 80 (S): CA 61.190 61.190 61.630 -0.440 RESID 80 (S): CB 62.358 62.358 62.767 -0.409 RESID 80 (S): H 8.537 8.537 8.771 -0.234 RESID 81 (S): N 117.137 117.137 116.858 0.279 RESID 81 (S): HA 4.455 4.455 4.287 0.168 RESID 81 (S): C 175.702 175.702 176.834 -1.132 RESID 81 (S): CA 61.433 61.433 60.988 0.445 RESID 81 (S): CB 63.130 63.130 62.870 0.260 RESID 81 (S): H 7.514 7.514 7.790 -0.276 RESID 82 (L): N 117.548 117.548 120.826 -3.278 RESID 82 (L): HA 4.033 4.033 4.087 -0.054 RESID 82 (L): C 179.445 179.445 178.933 0.512 RESID 82 (L): CA 56.702 56.702 57.355 -0.653 RESID 82 (L): CB 41.788 41.788 41.478 0.310 RESID 82 (L): H 7.629 7.629 7.679 -0.050 RESID 83 (S): N 113.258 113.258 113.729 -0.471 RESID 83 (S): HA 4.214 4.214 4.343 -0.130 RESID 83 (S): C 175.256 175.256 175.380 -0.124 RESID 83 (S): CA 61.192 61.192 60.922 0.271 RESID 83 (S): CB 63.544 63.544 63.231 0.313 RESID 83 (S): H 7.805 7.805 7.828 -0.023 RESID 84 (N): N 116.565 116.565 118.084 -1.519 RESID 84 (N): HA 4.922 4.922 4.732 0.190 RESID 84 (N): C 175.063 175.063 174.228 0.835 RESID 84 (N): CA 52.672 52.672 53.833 -1.161 RESID 84 (N): CB 39.691 39.691 39.495 0.196 RESID 84 (N): H 7.612 7.612 7.703 -0.091 RESID 85 (A): N 119.819 119.819 121.556 -1.737 RESID 85 (A): HA 4.249 4.249 4.502 -0.253 RESID 85 (A): C 178.113 178.113 177.074 1.039 RESID 85 (A): CA 53.065 53.065 51.697 1.368 RESID 85 (A): CB 19.820 19.820 19.493 0.327 RESID 85 (A): H 7.558 7.558 7.117 0.441 RESID 86 (H): N 118.388 118.388 125.220 -6.832 RESID 86 (H): HA 4.405 4.405 4.543 -0.138 RESID 86 (H): C 175.333 175.333 174.674 0.659 RESID 86 (H): CA 55.619 55.619 55.852 -0.233 RESID 86 (H): CB 29.198 29.198 30.212 -1.014 RESID 86 (H): H 8.280 8.280 8.401 -0.121 RESID 87 (I): N 126.618 126.618 128.429 -1.811 RESID 87 (I): HA 4.055 4.055 3.937 0.118 RESID 87 (I): C 174.718 174.718 175.909 -1.191 RESID 87 (I): CA 59.427 59.427 60.003 -0.576 RESID 87 (I): CB 37.442 37.442 36.332 1.110 RESID 87 (I): H 7.873 7.873 8.243 -0.370 RESID 88 (D): N 124.684 124.684 127.642 -2.958 RESID 88 (D): HA 4.512 4.512 4.700 -0.188 RESID 88 (D): C 176.506 176.506 174.878 1.628 RESID 88 (D): CA 53.237 53.237 55.040 -1.803 RESID 88 (D): CB 43.761 43.761 42.450 1.311 RESID 88 (D): H 8.572 8.572 8.728 -0.156 RESID 89 (Y): N 122.959 122.959 124.270 -1.311 RESID 89 (Y): HA 4.379 4.379 4.695 -0.316 RESID 89 (Y): C 176.631 176.631 175.282 1.349 RESID 89 (Y): CA 58.629 58.629 57.307 1.322 RESID 89 (Y): CB 38.462 38.462 38.293 0.169 RESID 89 (Y): H 8.533 8.533 8.628 -0.095 RESID 90 (T): N 115.232 115.232 113.041 2.191 RESID 90 (T): HA 3.974 3.974 4.652 -0.678 RESID 90 (T): C 176.298 176.298 175.718 0.580 RESID 90 (T): CA 65.610 65.610 62.555 3.055 RESID 90 (T): CB 68.758 68.758 70.364 -1.606 RESID 90 (T): H 8.024 8.024 9.005 -0.981 RESID 91 (T): N 112.253 112.253 114.225 -1.972 RESID 91 (T): HA 4.290 4.290 4.514 -0.224 RESID 91 (T): C 174.644 174.644 174.532 0.112 RESID 91 (T): CA 61.288 61.288 62.567 -1.279 RESID 91 (T): CB 69.418 69.418 70.215 -0.797 RESID 91 (T): H 8.013 8.013 8.132 -0.119 RESID 92 (K): N 121.833 121.833 121.117 0.716 RESID 92 (K): HA 4.459 4.459 4.705 -0.246 RESID 92 (K): CA 54.432 54.432 53.539 0.892 RESID 92 (K): CB 29.423 29.423 34.801 -5.378 RESID 92 (K): H 7.883 7.883 8.076 -0.193 RESID 93 (P): HA 4.211 4.211 4.389 -0.178 RESID 93 (P): C 176.775 176.775 175.361 1.414 RESID 93 (P): CA 63.385 63.385 62.578 0.807 RESID 93 (P): CB 32.214 32.214 30.870 1.343 RESID 94 (A): N 122.487 122.487 125.306 -2.819 RESID 94 (A): HA 4.865 4.865 4.918 -0.053 RESID 94 (A): C 175.790 175.790 175.193 0.597 RESID 94 (A): CA 51.011 51.011 50.917 0.094 RESID 94 (A): CB 22.840 22.840 22.633 0.207 RESID 94 (A): H 8.072 8.072 7.664 0.408 RESID 95 (I): N 120.526 120.526 121.273 -0.747 RESID 95 (I): HA 4.291 4.291 4.668 -0.377 RESID 95 (I): C 175.063 175.063 175.804 -0.741 RESID 95 (I): CA 60.430 60.430 60.017 0.412 RESID 95 (I): CB 40.656 40.656 39.378 1.278 RESID 95 (I): H 8.099 8.099 8.080 0.019 RESID 96 (I): N 126.053 126.053 127.113 -1.060 RESID 96 (I): HA 4.954 4.954 4.306 0.648 RESID 96 (I): C 175.609 175.609 175.713 -0.104 RESID 96 (I): CA 60.290 60.290 61.694 -1.404 RESID 96 (I): CB 39.899 39.899 37.710 2.189 RESID 96 (I): H 9.393 9.393 8.711 0.682 RESID 97 (F): N 120.455 120.455 123.699 -3.244 RESID 97 (F): HA 6.017 6.017 4.746 1.271 RESID 97 (F): C 177.044 177.044 174.634 2.410 RESID 97 (F): CA 55.769 55.769 56.854 -1.085 RESID 97 (F): CB 43.686 43.686 43.765 -0.079 RESID 97 (F): H 8.626 8.626 8.669 -0.043 RESID 98 (R): N 117.253 117.253 121.841 -4.588 RESID 98 (R): HA 5.441 5.441 4.732 0.709 RESID 98 (R): C 176.125 176.125 174.534 1.591 RESID 98 (R): CA 54.963 54.963 54.938 0.025 RESID 98 (R): CB 35.621 35.621 31.264 4.357 RESID 98 (R): H 9.041 9.041 8.784 0.257 RESID 99 (I): N 120.894 120.894 123.911 -3.017 RESID 99 (I): HA 5.019 5.019 4.269 0.750 RESID 99 (I): C 174.486 174.486 174.095 0.391 RESID 99 (I): CA 60.934 60.934 60.988 -0.054 RESID 99 (I): CB 41.415 41.415 38.740 2.675 RESID 99 (I): H 8.499 8.499 8.115 0.384 RESID 100 (A): N 127.368 127.368 129.226 -1.858 RESID 100 (A): HA 4.888 4.888 4.847 0.041 RESID 100 (A): C 175.044 175.044 175.302 -0.258 RESID 100 (A): CA 51.356 51.356 50.923 0.433 RESID 100 (A): CB 24.590 24.590 23.099 1.491 RESID 100 (A): H 8.779 8.779 8.736 0.043 RESID 101 (A): N 123.472 123.472 125.843 -2.371 RESID 101 (A): HA 5.118 5.118 3.300 1.818 RESID 101 (A): C 174.314 174.314 176.875 -2.561 RESID 101 (A): CA 50.568 50.568 51.235 -0.667 RESID 101 (A): CB 24.621 24.621 18.806 5.815 RESID 101 (A): H 9.955 9.955 8.374 1.581 RESID 102 (R): N 119.295 119.295 125.845 -6.550 RESID 102 (R): HA 4.591 4.591 3.781 0.810 RESID 102 (R): C 176.649 176.649 174.335 2.314 RESID 102 (R): CA 54.071 54.071 54.401 -0.330 RESID 102 (R): CB 33.170 33.170 29.623 3.547 RESID 102 (R): H 8.474 8.474 7.898 0.576 RESID 103 (N): N 124.198 124.198 122.166 2.032 RESID 103 (N): HA 5.454 5.454 5.187 0.267 RESID 103 (N): C 176.327 176.327 174.698 1.629 RESID 103 (N): CA 51.304 51.304 51.469 -0.165 RESID 103 (N): CB 39.659 39.659 41.649 -1.990 RESID 103 (N): H 7.816 7.816 7.850 -0.034 RESID 104 (E): N 115.270 115.270 117.437 -2.167 RESID 104 (E): HA 3.853 3.853 4.204 -0.351 RESID 104 (E): C 177.716 177.716 176.844 0.872 RESID 104 (E): CA 59.905 59.905 56.792 3.113 RESID 104 (E): CB 29.164 29.164 29.701 -0.537 RESID 104 (E): H 9.416 9.416 8.155 1.261 RESID 105 (K): N 116.576 116.576 120.175 -3.599 RESID 105 (K): HA 4.262 4.262 4.098 0.164 RESID 105 (K): C 177.667 177.667 177.115 0.552 RESID 105 (K): CA 57.055 57.055 57.357 -0.302 RESID 105 (K): CB 33.051 33.051 32.777 0.274 RESID 105 (K): H 7.737 7.737 8.234 -0.497 RESID 106 (G): N 104.067 104.067 104.549 -0.482 RESID 106 (G): C 172.796 172.796 173.806 -1.010 RESID 106 (G): CA 45.916 45.916 44.424 1.492 RESID 106 (G): H 7.906 7.906 8.010 -0.104 RESID 107 (Y): N 117.296 117.296 117.717 -0.421 RESID 107 (Y): HA 4.749 4.749 3.830 0.919 RESID 107 (Y): C 178.772 178.772 175.482 3.290 RESID 107 (Y): CA 59.800 59.800 58.897 0.903 RESID 107 (Y): CB 40.566 40.566 36.913 3.653 RESID 107 (Y): H 8.378 8.378 7.367 1.011 RESID 108 (G): N 107.379 107.379 105.502 1.877 RESID 108 (G): CA 44.262 44.262 45.386 -1.124 RESID 108 (G): H 8.651 8.651 8.396 0.255 RESID 109 (P): CA 61.945 61.945 63.135 -1.190 RESID 110 (A): HA 4.871 4.871 4.765 0.106 RESID 110 (A): C 179.404 179.404 177.157 2.247 RESID 110 (A): CA 50.268 50.268 51.142 -0.874 RESID 110 (A): CB 20.115 20.115 21.484 -1.369 RESID 111 (T): N 118.432 118.432 118.450 -0.018 RESID 111 (T): HA 4.396 4.396 4.069 0.327 RESID 111 (T): C 173.449 173.449 174.639 -1.190 RESID 111 (T): CA 61.721 61.721 63.208 -1.487 RESID 111 (T): CB 69.967 69.967 69.454 0.513 RESID 111 (T): H 8.810 8.810 8.417 0.393 RESID 112 (Q): N 127.590 127.590 127.248 0.342 RESID 112 (Q): HA 5.337 5.337 4.302 1.035 RESID 112 (Q): C 175.442 175.442 175.128 0.314 RESID 112 (Q): CA 54.803 54.803 55.157 -0.354 RESID 112 (Q): CB 31.753 31.753 28.456 3.297 RESID 112 (Q): H 8.698 8.698 8.567 0.131 RESID 113 (V): N 123.646 123.646 124.978 -1.332 RESID 113 (V): HA 4.574 4.574 4.161 0.413 RESID 113 (V): C 173.891 173.891 174.915 -1.024 RESID 113 (V): CA 60.284 60.284 61.964 -1.680 RESID 113 (V): CB 36.064 36.064 33.077 2.987 RESID 113 (V): H 9.101 9.101 8.021 1.080 RESID 114 (R): N 122.944 122.944 123.759 -0.815 RESID 114 (R): HA 4.933 4.933 5.011 -0.078 RESID 114 (R): C 175.683 175.683 175.379 0.304 RESID 114 (R): CA 54.749 54.749 55.003 -0.254 RESID 114 (R): CB 32.053 32.053 32.584 -0.531 RESID 114 (R): H 8.434 8.434 8.596 -0.162 RESID 115 (W): N 126.067 126.067 127.922 -1.855 RESID 115 (W): HA 5.257 5.257 4.858 0.399 RESID 115 (W): CA 54.521 54.521 56.058 -1.537 RESID 115 (W): CB 30.048 30.048 29.849 0.199 RESID 115 (W): H 9.944 9.944 9.059 0.885 RESID 116 (L): N 130.031 130.031 126.851 3.180 RESID 116 (L): HA 4.263 4.263 4.291 -0.028 RESID 116 (L): CA 55.697 55.697 54.604 1.093 RESID 116 (L): CB 41.727 41.727 43.111 -1.384 RESID 116 (L): H 8.722 8.722 8.179 0.543 RESID 117 (Q): N 124.737 124.737 116.238 8.499 RESID 117 (Q): HA 4.048 4.048 3.928 0.120 RESID 117 (Q): CA 57.436 57.436 56.821 0.615 RESID 117 (Q): CB 31.668 31.668 27.970 3.698 RESID 117 (Q): H 7.453 7.453 8.571 -1.118 RESID 118 (E): N 118.531 118.531 120.463 -1.932 RESID 118 (E): HA 3.395 3.395 4.080 -0.685 RESID 118 (E): CA 54.682 54.682 56.725 -2.043 RESID 118 (E): CB 29.372 29.372 27.926 1.446 RESID 118 (E): H 7.891 7.891 8.040 -0.149 RESID 119 (T): N 121.831 121.831 118.158 3.673 RESID 119 (T): HA 4.267 4.267 4.533 -0.266 RESID 119 (T): CA 55.604 55.604 61.598 -5.994 RESID 119 (T): CB 69.285 69.285 69.335 -0.050 RESID 119 (T): H 7.892 7.892 7.773 0.119 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.762 ----- ----- RESID 8 (G): -5.324 ----- ----- -0.300 ----- -0.580 RESID 9 (A): -1.136 0.810 ----- -1.508 1.039 -0.007 RESID 10 (P): ----- -0.432 ----- 0.641 0.384 ----- RESID 11 (C): -3.570 0.254 -1.665 -0.794 0.737 -0.420 RESID 12 (A): -1.196 -0.090 -0.866 -0.217 -0.066 -0.012 RESID 13 (I): -2.146 -0.137 0.845 0.189 -0.788 -0.041 RESID 14 (K): 1.790 -0.261 0.908 0.951 -1.252 0.508 RESID 15 (I): 2.153 -0.448 0.101 0.538 -0.925 -0.266 RESID 16 (S): 0.561 -0.118 0.472 -0.561 -0.603 0.347 RESID 17 (K): 0.803 0.122 0.240 0.870 1.345 0.254 RESID 18 (S): 1.092 0.108 ----- 1.119 0.430 0.279 RESID 19 (P): ----- -0.109 0.399 0.421 0.371 ----- RESID 20 (D): -7.058 -0.116 0.872 -0.447 -0.772 0.039 RESID 21 (G): 2.024 ----- 0.082 1.169 ----- 0.198 RESID 22 (A): 0.937 -0.365 -0.628 0.660 0.386 0.372 RESID 23 (H): -2.117 0.323 -0.208 0.321 1.658 0.288 RESID 24 (L): 1.354 0.519 -0.262 0.874 3.132 0.848 RESID 25 (T): -6.630 -0.000 -0.099 -0.848 0.283 0.110 RESID 26 (W): -4.125 -0.382 -0.809 1.206 -0.463 -0.658 RESID 27 (E): -4.759 0.362 ----- -2.482 1.607 0.356 RESID 28 (P): ----- -0.299 ----- 4.345 1.167 ----- RESID 29 (P): ----- -0.225 ----- -1.467 1.798 ----- RESID 30 (S): -8.396 -0.740 ----- -1.304 0.496 -0.051 RESID 31 (V): -7.172 0.022 ----- -1.607 0.948 0.215 RESID 32 (T): 7.869 -0.454 ----- -0.509 -8.169 0.172 RESID 33 (S): -1.520 -0.295 -0.156 2.298 -0.029 -0.331 RESID 34 (G): -2.365 ----- 0.275 -0.159 ----- 0.150 RESID 35 (K): -4.855 0.083 0.415 0.262 2.077 0.111 RESID 36 (I): -4.661 0.228 0.816 -3.874 -3.114 0.346 RESID 37 (I): 1.712 -0.251 0.289 -0.335 -0.489 -0.507 RESID 38 (E): -2.875 -0.457 -2.376 0.719 1.314 -0.570 RESID 39 (Y): 0.679 0.607 1.192 -0.773 0.181 0.042 RESID 40 (S): -1.256 0.608 0.563 1.631 2.601 0.059 RESID 41 (V): -2.364 0.148 0.405 -0.647 0.702 0.065 RESID 42 (Y): -0.987 0.300 0.033 -1.273 2.304 0.572 RESID 43 (L): 0.685 0.559 1.492 0.484 1.848 0.572 RESID 44 (A): -1.794 -0.405 1.781 -0.296 -1.012 -0.320 RESID 45 (I): 0.550 -0.417 0.767 1.988 0.306 0.435 RESID 46 (Q): -1.311 0.023 1.326 -1.083 2.566 -0.238 RESID 47 (S): 0.347 -0.255 2.602 0.461 0.156 0.369 RESID 48 (S): 0.952 -0.315 ----- 0.040 -0.422 -0.314 RESID 49 (Q): -1.248 -0.282 1.895 1.075 -0.687 0.024 RESID 50 (A): -1.890 0.028 1.522 -0.598 0.998 -0.339 RESID 51 (S): -4.540 -0.220 2.550 -5.876 -3.962 -0.144 RESID 52 (G): -1.906 ----- 0.656 -0.163 ----- 0.190 RESID 53 (E): -3.070 0.097 ----- -0.714 0.019 -0.302 RESID 54 (P): ----- -0.098 1.618 0.707 2.423 ----- RESID 55 (K): 0.398 0.454 0.894 -1.023 1.306 -0.008 RESID 56 (S): 1.259 0.271 0.616 -0.250 -0.308 0.188 RESID 57 (S): 1.828 -0.228 2.001 0.180 -0.365 -0.107 RESID 58 (T): -2.258 0.016 ----- 0.163 0.262 -0.329 RESID 59 (P): ----- -0.112 0.610 -1.210 1.458 ----- RESID 60 (A): -3.966 0.242 1.237 -0.207 1.952 -0.219 RESID 61 (Q): 3.444 0.544 0.353 -0.171 3.308 0.305 RESID 62 (L): 2.943 0.243 -0.266 -0.613 1.937 0.689 RESID 63 (A): -0.800 0.046 0.357 0.208 0.904 0.570 RESID 64 (F): -4.657 0.093 1.493 2.537 0.296 0.080 RESID 65 (M): -1.102 -0.194 ----- -0.410 0.607 -0.259 RESID 66 (R): -7.984 -0.125 0.975 1.869 3.439 -1.385 RESID 67 (V): 1.263 0.882 -0.675 -3.992 1.654 1.024 RESID 68 (Y): -2.387 0.293 -1.323 -0.568 5.709 0.044 RESID 69 (C): 2.310 0.406 0.478 -1.063 -1.401 -0.404 RESID 70 (G): 1.555 ----- ----- 1.544 ----- 0.186 RESID 71 (P): ----- 0.051 ----- ----- 0.210 ----- RESID 72 (S): -1.461 0.080 ----- 0.541 0.043 -0.826 RESID 73 (P): ----- -0.506 ----- 0.647 -0.056 ----- RESID 74 (S): 0.531 0.833 ----- -1.647 3.209 -0.215 RESID 75 (C): 4.765 -0.636 -3.435 2.324 -2.286 -1.592 RESID 76 (L): -2.808 0.423 0.247 -2.205 1.085 -0.033 RESID 77 (V): 5.346 -0.127 0.818 0.534 -1.477 0.842 RESID 78 (Q): -1.728 0.170 1.371 -0.373 1.282 0.096 RESID 79 (S): -2.555 -0.113 0.943 0.704 -0.347 -0.157 RESID 80 (S): -2.457 0.029 1.339 -0.440 -0.409 -0.234 RESID 81 (S): 0.279 0.168 -1.132 0.445 0.260 -0.276 RESID 82 (L): -3.278 -0.054 0.512 -0.653 0.310 -0.050 RESID 83 (S): -0.471 -0.130 -0.124 0.271 0.313 -0.023 RESID 84 (N): -1.519 0.190 0.835 -1.161 0.196 -0.091 RESID 85 (A): -1.737 -0.253 1.039 1.368 0.327 0.441 RESID 86 (H): -6.832 -0.138 0.659 -0.233 -1.014 -0.121 RESID 87 (I): -1.811 0.118 -1.191 -0.576 1.110 -0.370 RESID 88 (D): -2.958 -0.188 1.628 -1.803 1.311 -0.156 RESID 89 (Y): -1.311 -0.316 1.349 1.322 0.169 -0.095 RESID 90 (T): 2.191 -0.678 0.580 3.055 -1.606 -0.981 RESID 91 (T): -1.972 -0.224 0.112 -1.279 -0.797 -0.119 RESID 92 (K): 0.716 -0.246 ----- 0.892 -5.378 -0.193 RESID 93 (P): ----- -0.178 1.414 0.807 1.343 ----- RESID 94 (A): -2.819 -0.053 0.597 0.094 0.207 0.408 RESID 95 (I): -0.747 -0.377 -0.741 0.412 1.278 0.019 RESID 96 (I): -1.060 0.648 -0.104 -1.404 2.189 0.682 RESID 97 (F): -3.244 1.271 2.410 -1.085 -0.079 -0.043 RESID 98 (R): -4.588 0.709 1.591 0.025 4.357 0.257 RESID 99 (I): -3.017 0.750 0.391 -0.054 2.675 0.384 RESID 100 (A): -1.858 0.041 -0.258 0.433 1.491 0.043 RESID 101 (A): -2.371 1.818 -2.561 -0.667 5.815 1.581 RESID 102 (R): -6.550 0.810 2.314 -0.330 3.547 0.576 RESID 103 (N): 2.032 0.267 1.629 -0.165 -1.990 -0.034 RESID 104 (E): -2.167 -0.351 0.872 3.113 -0.537 1.261 RESID 105 (K): -3.599 0.164 0.552 -0.302 0.274 -0.497 RESID 106 (G): -0.482 ----- -1.010 1.492 ----- -0.104 RESID 107 (Y): -0.421 0.919 3.290 0.903 3.653 1.011 RESID 108 (G): 1.877 ----- ----- -1.124 ----- 0.255 RESID 109 (P): ----- ----- ----- -1.190 ----- ----- RESID 110 (A): ----- 0.106 2.247 -0.874 -1.369 ----- RESID 111 (T): -0.018 0.327 -1.190 -1.487 0.513 0.393 RESID 112 (Q): 0.342 1.035 0.314 -0.354 3.297 0.131 RESID 113 (V): -1.332 0.413 -1.024 -1.680 2.987 1.080 RESID 114 (R): -0.815 -0.078 0.304 -0.254 -0.531 -0.162 RESID 115 (W): -1.855 0.399 ----- -1.537 0.199 0.885 RESID 116 (L): 3.180 -0.028 ----- 1.093 -1.384 0.543 RESID 117 (Q): 8.499 0.120 ----- 0.615 3.698 -1.118 RESID 118 (E): -1.932 -0.685 ----- -2.043 1.446 -0.149 RESID 119 (T): 3.673 -0.266 ----- -5.994 -0.050 0.119 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 102 Average Difference: 1.141 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 105 Average Difference: -0.068 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 85 Average Difference: -0.475 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 5.730 ppm Count: 113 Average Difference: 0.657 +/- 5.718 ppm DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 105 Average Difference: -0.580 +/- 1.948 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 102 Average Difference: -0.048 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 121.596 -3.724 RESID 6 (F): HA 4.790 4.790 4.543 0.247 RESID 6 (F): CA 56.026 56.026 55.496 0.530 RESID 6 (F): CB 38.260 38.260 39.352 -1.092 RESID 6 (F): H 7.818 7.818 8.677 -0.859 RESID 7 (P): CA 4.186 4.186 62.886 -58.700 RESID 8 (G): N 101.657 101.657 108.576 -6.919 RESID 8 (G): CA 44.176 44.176 44.510 -0.334 RESID 8 (G): H 7.927 7.927 8.347 -0.420 RESID 9 (A): N 120.767 120.767 123.047 -2.280 RESID 9 (A): HA 4.865 4.865 4.193 0.672 RESID 9 (A): CA 50.198 50.198 51.869 -1.671 RESID 9 (A): CB 18.937 18.937 17.563 1.374 RESID 9 (A): H 8.235 8.235 8.270 -0.035 RESID 10 (P): HA 4.357 4.357 4.989 -0.632 RESID 10 (P): CA 63.312 63.312 62.721 0.591 RESID 10 (P): CB 32.811 32.811 32.329 0.482 RESID 11 (C): N 114.905 114.905 118.311 -3.406 RESID 11 (C): HA 4.938 4.938 4.646 0.292 RESID 11 (C): C 172.706 172.706 174.142 -1.436 RESID 11 (C): CA 56.838 56.838 57.989 -1.151 RESID 11 (C): CB 32.139 32.139 31.533 0.606 RESID 11 (C): H 8.084 8.084 7.920 0.164 RESID 12 (A): N 120.844 120.844 122.691 -1.847 RESID 12 (A): HA 3.927 3.927 4.020 -0.093 RESID 12 (A): C 176.005 176.005 176.842 -0.837 RESID 12 (A): CA 52.764 52.764 53.036 -0.272 RESID 12 (A): CB 17.596 17.596 17.769 -0.173 RESID 12 (A): H 8.535 8.535 8.511 0.024 RESID 13 (I): N 116.800 116.800 118.689 -1.889 RESID 13 (I): HA 4.453 4.453 4.384 0.069 RESID 13 (I): C 177.506 177.506 176.221 1.285 RESID 13 (I): CA 62.335 62.335 62.171 0.164 RESID 13 (I): CB 37.868 37.868 37.914 -0.046 RESID 13 (I): H 7.802 7.802 7.905 -0.103 RESID 14 (K): N 129.030 129.030 129.333 -0.303 RESID 14 (K): HA 4.597 4.597 4.644 -0.047 RESID 14 (K): C 175.508 175.508 174.758 0.750 RESID 14 (K): CA 55.552 55.552 55.313 0.239 RESID 14 (K): CB 35.288 35.288 34.788 0.500 RESID 14 (K): H 9.249 9.249 8.887 0.362 RESID 15 (I): N 121.333 121.333 123.990 -2.657 RESID 15 (I): HA 4.584 4.584 5.052 -0.468 RESID 15 (I): C 175.983 175.983 175.575 0.408 RESID 15 (I): CA 60.808 60.808 60.352 0.456 RESID 15 (I): CB 40.620 40.620 41.002 -0.382 RESID 15 (I): H 8.231 8.231 8.639 -0.408 RESID 16 (S): N 120.251 120.251 121.079 -0.828 RESID 16 (S): HA 4.933 4.933 5.192 -0.259 RESID 16 (S): C 173.725 173.725 172.974 0.751 RESID 16 (S): CA 56.656 56.656 57.106 -0.450 RESID 16 (S): CB 65.750 65.750 66.779 -1.029 RESID 16 (S): H 8.694 8.694 9.073 -0.379 RESID 17 (K): N 124.155 124.155 121.562 2.593 RESID 17 (K): HA 4.660 4.660 4.614 0.046 RESID 17 (K): C 175.815 175.815 175.745 0.070 RESID 17 (K): CA 57.275 57.275 56.722 0.553 RESID 17 (K): CB 34.566 34.566 32.947 1.619 RESID 17 (K): H 8.985 8.985 8.729 0.256 RESID 18 (S): N 121.663 121.663 118.220 3.443 RESID 18 (S): HA 5.076 5.076 4.751 0.325 RESID 18 (S): CA 56.676 56.676 56.143 0.533 RESID 18 (S): CB 64.993 64.993 64.243 0.749 RESID 18 (S): H 8.555 8.555 7.984 0.571 RESID 19 (P): HA 4.334 4.334 4.439 -0.105 RESID 19 (P): C 177.406 177.406 176.125 1.281 RESID 19 (P): CA 65.489 65.489 64.204 1.285 RESID 19 (P): CB 32.065 32.065 31.921 0.144 RESID 20 (D): N 110.573 110.573 117.553 -6.980 RESID 20 (D): HA 4.679 4.679 4.887 -0.208 RESID 20 (D): C 176.667 176.667 175.863 0.804 RESID 20 (D): CA 53.558 53.558 53.667 -0.109 RESID 20 (D): CB 41.423 41.423 41.935 -0.512 RESID 20 (D): H 8.019 8.019 8.052 -0.033 RESID 21 (G): N 107.592 107.592 106.068 1.524 RESID 21 (G): C 172.365 172.365 172.298 0.067 RESID 21 (G): CA 45.730 45.730 44.787 0.943 RESID 21 (G): H 7.623 7.623 7.372 0.251 RESID 22 (A): N 123.764 123.764 122.394 1.370 RESID 22 (A): HA 4.787 4.787 4.733 0.054 RESID 22 (A): C 175.801 175.801 176.708 -0.907 RESID 22 (A): CA 50.779 50.779 50.920 -0.141 RESID 22 (A): CB 21.134 21.134 20.444 0.690 RESID 22 (A): H 8.704 8.704 8.339 0.365 RESID 23 (H): N 120.666 120.666 122.877 -2.211 RESID 23 (H): HA 4.981 4.981 4.335 0.646 RESID 23 (H): C 174.199 174.199 173.745 0.454 RESID 23 (H): CA 54.267 54.267 56.147 -1.880 RESID 23 (H): CB 29.989 29.989 30.133 -0.144 RESID 23 (H): H 9.088 9.088 8.532 0.556 RESID 24 (L): N 127.467 127.467 127.589 -0.122 RESID 24 (L): HA 5.180 5.180 4.943 0.237 RESID 24 (L): C 176.430 176.430 175.515 0.915 RESID 24 (L): CA 55.528 55.528 53.531 1.997 RESID 24 (L): CB 44.957 44.957 45.038 -0.081 RESID 24 (L): H 8.702 8.702 8.109 0.593 RESID 25 (T): N 111.459 111.459 113.039 -1.580 RESID 25 (T): HA 4.186 4.186 3.832 0.354 RESID 25 (T): C 172.720 172.720 171.578 1.142 RESID 25 (T): CA 60.798 60.798 59.217 1.581 RESID 25 (T): CB 72.021 72.021 71.314 0.707 RESID 25 (T): H 8.643 8.643 8.281 0.362 RESID 26 (W): N 117.073 117.073 120.058 -2.985 RESID 26 (W): HA 5.033 5.033 5.077 -0.044 RESID 26 (W): C 173.425 173.425 174.584 -1.159 RESID 26 (W): CA 56.687 56.687 56.351 0.336 RESID 26 (W): CB 30.157 30.157 32.314 -2.157 RESID 26 (W): H 7.301 7.301 7.989 -0.688 RESID 27 (E): N 115.563 115.563 118.348 -2.785 RESID 27 (E): HA 4.822 4.822 4.917 -0.095 RESID 27 (E): CA 52.889 52.889 53.690 -0.801 RESID 27 (E): CB 30.830 30.830 33.031 -2.201 RESID 27 (E): H 8.753 8.753 8.616 0.137 RESID 28 (P): HA 4.339 4.339 4.928 -0.589 RESID 28 (P): CA 65.547 65.547 61.684 3.863 RESID 28 (P): CB 32.141 32.141 31.020 1.121 RESID 29 (P): HA 4.285 4.285 4.695 -0.410 RESID 29 (P): CA 61.980 61.980 62.377 -0.397 RESID 29 (P): CB 32.884 32.884 32.585 0.299 RESID 30 (S): N 110.838 110.838 114.371 -3.533 RESID 30 (S): HA 3.910 3.910 4.640 -0.730 RESID 30 (S): CA 56.967 56.967 58.572 -1.605 RESID 30 (S): CB 64.771 64.771 63.745 1.026 RESID 30 (S): H 8.317 8.317 8.465 -0.148 RESID 31 (V): N 114.209 114.209 122.424 -8.215 RESID 31 (V): HA 4.208 4.208 4.241 -0.033 RESID 31 (V): CA 61.780 61.780 64.166 -2.386 RESID 31 (V): CB 32.771 32.771 31.637 1.135 RESID 31 (V): H 8.320 8.320 8.141 0.179 RESID 32 (T): N 119.600 119.600 112.211 7.389 RESID 32 (T): HA 4.179 4.179 4.577 -0.398 RESID 32 (T): CA 60.465 60.465 60.790 -0.325 RESID 32 (T): CB 63.211 63.211 71.747 -8.536 RESID 32 (T): H 7.828 7.828 7.554 0.274 RESID 33 (S): N 115.967 115.967 117.372 -1.405 RESID 33 (S): HA 4.179 4.179 4.176 0.003 RESID 33 (S): C 174.332 174.332 175.249 -0.917 RESID 33 (S): CA 60.428 60.428 59.675 0.753 RESID 33 (S): CB 62.209 62.209 63.167 -0.958 RESID 33 (S): H 8.292 8.292 8.521 -0.229 RESID 34 (G): N 106.879 106.879 109.537 -2.658 RESID 34 (G): C 173.709 173.709 173.758 -0.049 RESID 34 (G): CA 44.371 44.371 44.780 -0.409 RESID 34 (G): H 7.848 7.848 8.035 -0.187 RESID 35 (K): N 122.205 122.205 121.324 0.881 RESID 35 (K): HA 4.310 4.310 4.559 -0.249 RESID 35 (K): C 176.262 176.262 175.280 0.982 RESID 35 (K): CA 55.671 55.671 54.900 0.771 RESID 35 (K): CB 34.247 34.247 32.855 1.392 RESID 35 (K): H 8.628 8.628 8.392 0.236 RESID 36 (I): N 120.178 120.178 121.775 -1.597 RESID 36 (I): HA 4.121 4.121 3.882 0.239 RESID 36 (I): C 177.751 177.751 176.809 0.942 RESID 36 (I): CA 58.921 58.921 62.207 -3.286 RESID 36 (I): CB 35.312 35.312 38.625 -3.313 RESID 36 (I): H 8.344 8.344 8.262 0.082 RESID 37 (I): N 122.285 122.285 119.200 3.085 RESID 37 (I): HA 4.217 4.217 4.564 -0.347 RESID 37 (I): C 176.085 176.085 175.732 0.353 RESID 37 (I): CA 60.942 60.942 60.912 0.030 RESID 37 (I): CB 39.799 39.799 40.474 -0.675 RESID 37 (I): H 8.460 8.460 8.895 -0.435 RESID 38 (E): N 116.489 116.489 118.526 -2.037 RESID 38 (E): HA 4.169 4.169 4.612 -0.443 RESID 38 (E): C 171.864 171.864 173.776 -1.912 RESID 38 (E): CA 55.976 55.976 55.802 0.174 RESID 38 (E): CB 34.480 34.480 33.185 1.295 RESID 38 (E): H 7.143 7.143 7.772 -0.629 RESID 39 (Y): N 118.418 118.418 116.871 1.547 RESID 39 (Y): HA 5.695 5.695 5.114 0.581 RESID 39 (Y): C 176.190 176.190 174.758 1.432 RESID 39 (Y): CA 56.911 56.911 56.979 -0.068 RESID 39 (Y): CB 43.736 43.736 42.689 1.047 RESID 39 (Y): H 8.860 8.860 8.222 0.638 RESID 40 (S): N 111.613 111.613 113.518 -1.905 RESID 40 (S): HA 5.497 5.497 4.613 0.884 RESID 40 (S): C 172.888 172.888 171.897 0.991 RESID 40 (S): CA 58.729 58.729 56.556 2.173 RESID 40 (S): CB 69.596 69.596 67.474 2.123 RESID 40 (S): H 8.705 8.705 8.727 -0.022 RESID 41 (V): N 119.202 119.202 122.636 -3.434 RESID 41 (V): HA 4.836 4.836 4.338 0.498 RESID 41 (V): C 175.106 175.106 173.619 1.487 RESID 41 (V): CA 60.666 60.666 60.627 0.040 RESID 41 (V): CB 34.691 34.691 34.668 0.023 RESID 41 (V): H 8.428 8.428 8.146 0.282 RESID 42 (Y): N 124.792 124.792 127.664 -2.872 RESID 42 (Y): HA 5.496 5.496 5.191 0.305 RESID 42 (Y): C 174.659 174.659 174.706 -0.047 RESID 42 (Y): CA 55.760 55.760 56.641 -0.881 RESID 42 (Y): CB 42.396 42.396 39.918 2.478 RESID 42 (Y): H 9.773 9.773 8.747 1.026 RESID 43 (L): N 123.210 123.210 124.390 -1.180 RESID 43 (L): HA 5.253 5.253 4.856 0.397 RESID 43 (L): C 176.296 176.296 175.446 0.850 RESID 43 (L): CA 53.346 53.346 52.774 0.572 RESID 43 (L): CB 48.549 48.549 46.480 2.069 RESID 43 (L): H 9.368 9.368 8.959 0.409 RESID 44 (A): N 127.556 127.556 129.701 -2.145 RESID 44 (A): HA 4.324 4.324 4.719 -0.395 RESID 44 (A): C 178.318 178.318 175.996 2.322 RESID 44 (A): CA 51.744 51.744 53.268 -1.524 RESID 44 (A): CB 18.649 18.649 19.371 -0.722 RESID 44 (A): H 8.366 8.366 8.184 0.182 RESID 45 (I): N 119.672 119.672 117.907 1.765 RESID 45 (I): HA 4.743 4.743 4.917 -0.174 RESID 45 (I): C 175.937 175.937 175.678 0.259 RESID 45 (I): CA 60.120 60.120 59.071 1.049 RESID 45 (I): CB 41.789 41.789 41.887 -0.098 RESID 45 (I): H 8.599 8.599 7.842 0.757 RESID 46 (Q): N 120.248 120.248 121.861 -1.613 RESID 46 (Q): HA 4.407 4.407 3.991 0.416 RESID 46 (Q): C 176.355 176.355 174.936 1.419 RESID 46 (Q): CA 55.814 55.814 57.457 -1.643 RESID 46 (Q): CB 29.840 29.840 27.006 2.833 RESID 46 (Q): H 8.207 8.207 8.470 -0.263 RESID 47 (S): N 117.541 117.541 115.170 2.371 RESID 47 (S): HA 4.445 4.445 4.508 -0.063 RESID 47 (S): C 175.100 175.100 174.207 0.893 RESID 47 (S): CA 57.957 57.957 58.606 -0.649 RESID 47 (S): CB 64.188 64.188 65.103 -0.915 RESID 47 (S): H 8.316 8.316 8.409 -0.093 RESID 48 (S): N 116.421 116.421 114.623 1.798 RESID 48 (S): HA 4.446 4.446 3.970 0.476 RESID 48 (S): CA 58.395 58.395 59.586 -1.190 RESID 48 (S): CB 63.932 63.932 62.982 0.950 RESID 48 (S): H 8.096 8.096 8.054 0.042 RESID 49 (Q): N 120.755 120.755 117.979 2.776 RESID 49 (Q): HA 4.311 4.311 4.500 -0.189 RESID 49 (Q): C 176.420 176.420 173.794 2.626 RESID 49 (Q): CA 55.842 55.842 55.688 0.153 RESID 49 (Q): CB 29.751 29.751 30.940 -1.189 RESID 49 (Q): H 8.308 8.308 7.317 0.991 RESID 50 (A): N 124.199 124.199 127.993 -3.794 RESID 50 (A): HA 4.312 4.312 4.654 -0.342 RESID 50 (A): C 178.375 178.375 175.004 3.371 RESID 50 (A): CA 52.620 52.620 51.897 0.723 RESID 50 (A): CB 19.453 19.453 21.348 -1.895 RESID 50 (A): H 8.219 8.219 8.420 -0.201 RESID 51 (S): N 113.652 113.652 113.711 -0.059 RESID 51 (S): HA 4.307 4.307 4.652 -0.345 RESID 51 (S): C 175.739 175.739 173.568 2.171 RESID 51 (S): CA 52.695 52.695 57.779 -5.084 RESID 51 (S): CB 62.104 62.104 66.045 -3.941 RESID 51 (S): H 8.148 8.148 8.193 -0.045 RESID 52 (G): N 109.442 109.442 111.252 -1.810 RESID 52 (G): C 174.511 174.511 172.845 1.666 RESID 52 (G): CA 45.398 45.398 45.874 -0.476 RESID 52 (G): H 8.267 8.267 8.360 -0.093 RESID 53 (E): N 120.137 120.137 122.751 -2.614 RESID 53 (E): HA 4.553 4.553 4.493 0.060 RESID 53 (E): CA 54.055 54.055 55.121 -1.066 RESID 53 (E): CB 29.844 29.844 29.630 0.214 RESID 53 (E): H 7.951 7.951 8.097 -0.146 RESID 54 (P): HA 4.365 4.365 4.424 -0.059 RESID 54 (P): C 177.830 177.830 176.612 1.218 RESID 54 (P): CA 63.710 63.710 62.547 1.163 RESID 54 (P): CB 32.712 32.712 32.614 0.098 RESID 55 (K): N 119.406 119.406 121.648 -2.242 RESID 55 (K): HA 4.265 4.265 4.523 -0.258 RESID 55 (K): C 177.347 177.347 176.663 0.684 RESID 55 (K): CA 56.697 56.697 55.864 0.833 RESID 55 (K): CB 33.246 33.246 32.338 0.908 RESID 55 (K): H 8.315 8.315 8.394 -0.079 RESID 56 (S): N 114.624 114.624 115.126 -0.502 RESID 56 (S): HA 4.564 4.564 4.230 0.334 RESID 56 (S): C 175.285 175.285 175.055 0.230 RESID 56 (S): CA 60.090 60.090 60.374 -0.284 RESID 56 (S): CB 63.305 63.305 63.201 0.104 RESID 56 (S): H 8.090 8.090 8.247 -0.157 RESID 57 (S): N 116.016 116.016 114.410 1.606 RESID 57 (S): HA 4.455 4.455 4.479 -0.024 RESID 57 (S): C 174.988 174.988 174.404 0.584 RESID 57 (S): CA 58.332 58.332 58.251 0.081 RESID 57 (S): CB 63.876 63.876 63.960 -0.084 RESID 57 (S): H 8.224 8.224 8.078 0.146 RESID 58 (T): N 116.090 116.090 119.035 -2.945 RESID 58 (T): HA 4.602 4.602 4.552 0.050 RESID 58 (T): CA 59.935 59.935 59.663 0.272 RESID 58 (T): CB 69.773 69.773 69.679 0.094 RESID 58 (T): H 7.939 7.939 8.065 -0.126 RESID 59 (P): HA 4.281 4.281 4.512 -0.231 RESID 59 (P): C 177.272 177.272 175.914 1.358 RESID 59 (P): CA 62.076 62.076 62.712 -0.636 RESID 59 (P): CB 32.778 32.778 30.056 2.722 RESID 60 (A): N 122.319 122.319 126.557 -4.238 RESID 60 (A): HA 4.219 4.219 4.215 0.004 RESID 60 (A): C 178.277 178.277 176.588 1.689 RESID 60 (A): CA 52.500 52.500 51.764 0.736 RESID 60 (A): CB 19.459 19.459 17.997 1.462 RESID 60 (A): H 8.156 8.156 8.247 -0.091 RESID 61 (Q): N 117.680 117.680 119.158 -1.478 RESID 61 (Q): HA 4.278 4.278 4.446 -0.168 RESID 61 (Q): C 176.148 176.148 174.805 1.343 RESID 61 (Q): CA 55.525 55.525 55.157 0.368 RESID 61 (Q): CB 30.044 30.044 28.613 1.431 RESID 61 (Q): H 8.016 8.016 8.006 0.010 RESID 62 (L): N 121.805 121.805 120.276 1.529 RESID 62 (L): HA 4.129 4.129 4.562 -0.433 RESID 62 (L): C 176.202 176.202 175.617 0.585 RESID 62 (L): CA 54.574 54.574 52.109 2.465 RESID 62 (L): CB 43.290 43.290 43.840 -0.550 RESID 62 (L): H 7.968 7.968 7.600 0.368 RESID 63 (A): N 124.947 124.947 121.518 3.429 RESID 63 (A): HA 4.496 4.496 3.983 0.513 RESID 63 (A): C 176.252 176.252 176.369 -0.117 RESID 63 (A): CA 50.798 50.798 51.227 -0.429 RESID 63 (A): CB 20.646 20.646 19.259 1.387 RESID 63 (A): H 8.434 8.434 7.504 0.930 RESID 64 (F): N 117.099 117.099 111.919 5.180 RESID 64 (F): HA 5.084 5.084 4.397 0.687 RESID 64 (F): C 176.403 176.403 174.890 1.513 RESID 64 (F): CA 57.733 57.733 57.964 -0.230 RESID 64 (F): CB 42.810 42.810 38.027 4.783 RESID 64 (F): H 8.446 8.446 8.165 0.281 RESID 65 (M): N 120.470 120.470 118.872 1.598 RESID 65 (M): HA 4.902 4.902 5.068 -0.166 RESID 65 (M): CA 53.984 53.984 54.063 -0.079 RESID 65 (M): CB 36.825 36.825 37.117 -0.292 RESID 65 (M): H 9.050 9.050 9.158 -0.108 RESID 66 (R): N 120.685 120.685 125.773 -5.088 RESID 66 (R): HA 4.143 4.143 4.477 -0.334 RESID 66 (R): C 176.916 176.916 174.985 1.931 RESID 66 (R): CA 57.962 57.962 57.358 0.604 RESID 66 (R): CB 31.072 31.072 28.525 2.547 RESID 66 (R): H 7.540 7.540 8.889 -1.349 RESID 67 (V): N 117.677 117.677 123.903 -6.226 RESID 67 (V): HA 4.714 4.714 4.100 0.614 RESID 67 (V): C 175.777 175.777 175.329 0.448 RESID 67 (V): CA 60.919 60.919 62.426 -1.507 RESID 67 (V): CB 33.414 33.414 33.018 0.396 RESID 67 (V): H 8.859 8.859 8.601 0.258 RESID 68 (Y): N 120.707 120.707 121.353 -0.646 RESID 68 (Y): HA 4.777 4.777 4.285 0.492 RESID 68 (Y): C 173.712 173.712 175.936 -2.224 RESID 68 (Y): CA 58.305 58.305 59.828 -1.523 RESID 68 (Y): CB 43.056 43.056 38.636 4.420 RESID 68 (Y): H 7.539 7.539 7.664 -0.125 RESID 69 (C): N 127.927 127.927 124.043 3.884 RESID 69 (C): HA 5.069 5.069 4.715 0.354 RESID 69 (C): C 174.094 174.094 173.686 0.408 RESID 69 (C): CA 57.190 57.190 57.658 -0.468 RESID 69 (C): CB 27.990 27.990 29.335 -1.345 RESID 69 (C): H 7.601 7.601 7.990 -0.389 RESID 70 (G): N 114.822 114.822 110.142 4.680 RESID 70 (G): CA 46.146 46.146 42.718 3.428 RESID 70 (G): H 8.336 8.336 7.068 1.268 RESID 71 (P): HA 4.548 4.548 4.578 -0.030 RESID 71 (P): CB 32.664 32.664 32.157 0.507 RESID 72 (S): N 112.451 112.451 116.060 -3.609 RESID 72 (S): HA 4.850 4.850 4.568 0.282 RESID 72 (S): CA 56.874 56.874 56.641 0.233 RESID 72 (S): CB 63.248 63.248 62.635 0.613 RESID 72 (S): H 7.327 7.327 7.918 -0.591 RESID 73 (P): HA 4.193 4.193 4.793 -0.600 RESID 73 (P): CA 63.555 63.555 63.573 -0.018 RESID 73 (P): CB 32.236 32.236 32.317 -0.081 RESID 74 (S): N 111.450 111.450 112.122 -0.672 RESID 74 (S): HA 3.907 3.907 4.141 -0.234 RESID 74 (S): CA 56.710 56.710 57.001 -0.291 RESID 74 (S): CB 64.647 64.647 61.831 2.817 RESID 74 (S): H 6.909 6.909 7.719 -0.810 RESID 75 (C): N 124.103 124.103 122.074 2.029 RESID 75 (C): HA 3.559 3.559 4.152 -0.593 RESID 75 (C): C 171.568 171.568 174.674 -3.106 RESID 75 (C): CA 62.200 62.200 60.321 1.879 RESID 75 (C): CB 26.251 26.251 27.616 -1.365 RESID 75 (C): H 6.017 6.017 8.237 -2.220 RESID 76 (L): N 121.191 121.191 129.719 -8.528 RESID 76 (L): HA 4.823 4.823 4.321 0.502 RESID 76 (L): C 176.786 176.786 176.043 0.743 RESID 76 (L): CA 53.365 53.365 54.508 -1.143 RESID 76 (L): CB 44.226 44.226 42.959 1.267 RESID 76 (L): H 8.015 8.015 7.999 0.016 RESID 77 (V): N 126.347 126.347 128.086 -1.739 RESID 77 (V): HA 4.252 4.252 3.995 0.257 RESID 77 (V): C 175.529 175.529 174.950 0.579 RESID 77 (V): CA 61.651 61.651 62.735 -1.084 RESID 77 (V): CB 32.676 32.676 31.302 1.374 RESID 77 (V): H 9.084 9.084 8.890 0.194 RESID 78 (Q): N 124.566 124.566 125.967 -1.401 RESID 78 (Q): HA 4.515 4.515 4.365 0.150 RESID 78 (Q): C 178.805 178.805 177.117 1.688 RESID 78 (Q): CA 56.916 56.916 55.631 1.285 RESID 78 (Q): CB 30.398 30.398 29.538 0.860 RESID 78 (Q): H 8.908 8.908 8.128 0.780 RESID 79 (S): N 116.974 116.974 117.708 -0.734 RESID 79 (S): HA 4.087 4.087 4.088 -0.001 RESID 79 (S): C 177.179 177.179 176.235 0.944 RESID 79 (S): CA 62.454 62.454 61.409 1.045 RESID 79 (S): CB 62.787 62.787 62.856 -0.069 RESID 79 (S): H 8.458 8.458 9.158 -0.700 RESID 80 (S): N 114.734 114.734 116.074 -1.340 RESID 80 (S): HA 4.211 4.211 4.227 -0.016 RESID 80 (S): C 177.853 177.853 175.667 2.186 RESID 80 (S): CA 61.190 61.190 60.746 0.444 RESID 80 (S): CB 62.358 62.358 62.991 -0.633 RESID 80 (S): H 8.537 8.537 8.695 -0.158 RESID 81 (S): N 117.137 117.137 116.944 0.193 RESID 81 (S): HA 4.455 4.455 4.409 0.046 RESID 81 (S): C 175.702 175.702 176.365 -0.663 RESID 81 (S): CA 61.433 61.433 61.141 0.292 RESID 81 (S): CB 63.130 63.130 63.265 -0.135 RESID 81 (S): H 7.514 7.514 7.772 -0.258 RESID 82 (L): N 117.548 117.548 123.346 -5.798 RESID 82 (L): HA 4.033 4.033 4.101 -0.068 RESID 82 (L): C 179.445 179.445 178.949 0.496 RESID 82 (L): CA 56.702 56.702 57.803 -1.101 RESID 82 (L): CB 41.788 41.788 41.377 0.411 RESID 82 (L): H 7.629 7.629 7.622 0.007 RESID 83 (S): N 113.258 113.258 115.181 -1.923 RESID 83 (S): HA 4.214 4.214 4.306 -0.092 RESID 83 (S): C 175.256 175.256 175.227 0.029 RESID 83 (S): CA 61.192 61.192 61.140 0.052 RESID 83 (S): CB 63.544 63.544 62.819 0.725 RESID 83 (S): H 7.805 7.805 8.535 -0.730 RESID 84 (N): N 116.565 116.565 117.283 -0.718 RESID 84 (N): HA 4.922 4.922 4.977 -0.055 RESID 84 (N): C 175.063 175.063 173.603 1.460 RESID 84 (N): CA 52.672 52.672 53.384 -0.712 RESID 84 (N): CB 39.691 39.691 40.616 -0.925 RESID 84 (N): H 7.612 7.612 8.088 -0.476 RESID 85 (A): N 119.819 119.819 123.007 -3.188 RESID 85 (A): HA 4.249 4.249 4.671 -0.422 RESID 85 (A): C 178.113 178.113 176.799 1.314 RESID 85 (A): CA 53.065 53.065 52.132 0.933 RESID 85 (A): CB 19.820 19.820 19.897 -0.077 RESID 85 (A): H 7.558 7.558 7.485 0.073 RESID 86 (H): N 118.388 118.388 119.087 -0.699 RESID 86 (H): HA 4.405 4.405 4.778 -0.373 RESID 86 (H): C 175.333 175.333 174.156 1.177 RESID 86 (H): CA 55.619 55.619 55.364 0.255 RESID 86 (H): CB 29.198 29.198 34.134 -4.936 RESID 86 (H): H 8.280 8.280 8.232 0.048 RESID 87 (I): N 126.618 126.618 121.676 4.942 RESID 87 (I): HA 4.055 4.055 4.279 -0.224 RESID 87 (I): C 174.718 174.718 176.519 -1.801 RESID 87 (I): CA 59.427 59.427 60.581 -1.154 RESID 87 (I): CB 37.442 37.442 39.179 -1.738 RESID 87 (I): H 7.873 7.873 8.435 -0.562 RESID 88 (D): N 124.684 124.684 127.695 -3.011 RESID 88 (D): HA 4.512 4.512 4.714 -0.202 RESID 88 (D): C 176.506 176.506 176.592 -0.086 RESID 88 (D): CA 53.237 53.237 53.703 -0.466 RESID 88 (D): CB 43.761 43.761 39.762 3.999 RESID 88 (D): H 8.572 8.572 8.914 -0.342 RESID 89 (Y): N 122.959 122.959 123.377 -0.418 RESID 89 (Y): HA 4.379 4.379 4.488 -0.109 RESID 89 (Y): C 176.631 176.631 176.929 -0.298 RESID 89 (Y): CA 58.629 58.629 58.118 0.511 RESID 89 (Y): CB 38.462 38.462 37.265 1.197 RESID 89 (Y): H 8.533 8.533 8.601 -0.068 RESID 90 (T): N 115.232 115.232 113.457 1.775 RESID 90 (T): HA 3.974 3.974 4.291 -0.317 RESID 90 (T): C 176.298 176.298 174.826 1.472 RESID 90 (T): CA 65.610 65.610 63.799 1.811 RESID 90 (T): CB 68.758 68.758 69.260 -0.502 RESID 90 (T): H 8.024 8.024 8.235 -0.211 RESID 91 (T): N 112.253 112.253 114.282 -2.029 RESID 91 (T): HA 4.290 4.290 4.421 -0.131 RESID 91 (T): C 174.644 174.644 173.086 1.558 RESID 91 (T): CA 61.288 61.288 62.097 -0.809 RESID 91 (T): CB 69.418 69.418 69.944 -0.525 RESID 91 (T): H 8.013 8.013 8.182 -0.169 RESID 92 (K): N 121.833 121.833 120.757 1.076 RESID 92 (K): HA 4.459 4.459 4.809 -0.350 RESID 92 (K): CA 54.432 54.432 53.008 1.424 RESID 92 (K): CB 29.423 29.423 33.862 -4.439 RESID 92 (K): H 7.883 7.883 8.111 -0.228 RESID 93 (P): HA 4.211 4.211 4.575 -0.364 RESID 93 (P): C 176.775 176.775 175.089 1.686 RESID 93 (P): CA 63.385 63.385 62.958 0.427 RESID 93 (P): CB 32.214 32.214 30.077 2.137 RESID 94 (A): N 122.487 122.487 124.478 -1.991 RESID 94 (A): HA 4.865 4.865 5.043 -0.178 RESID 94 (A): C 175.790 175.790 176.746 -0.956 RESID 94 (A): CA 51.011 51.011 50.214 0.797 RESID 94 (A): CB 22.840 22.840 22.975 -0.135 RESID 94 (A): H 8.072 8.072 8.000 0.072 RESID 95 (I): N 120.526 120.526 121.910 -1.384 RESID 95 (I): HA 4.291 4.291 4.408 -0.117 RESID 95 (I): C 175.063 175.063 175.770 -0.707 RESID 95 (I): CA 60.430 60.430 63.084 -2.654 RESID 95 (I): CB 40.656 40.656 38.458 2.198 RESID 95 (I): H 8.099 8.099 8.108 -0.009 RESID 96 (I): N 126.053 126.053 114.402 11.651 RESID 96 (I): HA 4.954 4.954 3.820 1.134 RESID 96 (I): C 175.609 175.609 174.272 1.337 RESID 96 (I): CA 60.290 60.290 61.750 -1.460 RESID 96 (I): CB 39.899 39.899 36.121 3.778 RESID 96 (I): H 9.393 9.393 7.484 1.909 RESID 97 (F): N 120.455 120.455 124.331 -3.876 RESID 97 (F): HA 6.017 6.017 5.108 0.909 RESID 97 (F): C 177.044 177.044 174.604 2.440 RESID 97 (F): CA 55.769 55.769 56.798 -1.029 RESID 97 (F): CB 43.686 43.686 43.622 0.064 RESID 97 (F): H 8.626 8.626 8.171 0.455 RESID 98 (R): N 117.253 117.253 123.436 -6.183 RESID 98 (R): HA 5.441 5.441 5.112 0.329 RESID 98 (R): C 176.125 176.125 175.040 1.085 RESID 98 (R): CA 54.963 54.963 55.080 -0.117 RESID 98 (R): CB 35.621 35.621 32.279 3.342 RESID 98 (R): H 9.041 9.041 8.645 0.396 RESID 99 (I): N 120.894 120.894 122.779 -1.885 RESID 99 (I): HA 5.019 5.019 4.656 0.363 RESID 99 (I): C 174.486 174.486 174.700 -0.214 RESID 99 (I): CA 60.934 60.934 60.508 0.426 RESID 99 (I): CB 41.415 41.415 39.250 2.165 RESID 99 (I): H 8.499 8.499 8.082 0.417 RESID 100 (A): N 127.368 127.368 124.642 2.726 RESID 100 (A): HA 4.888 4.888 4.816 0.072 RESID 100 (A): C 175.044 175.044 174.971 0.073 RESID 100 (A): CA 51.356 51.356 50.788 0.568 RESID 100 (A): CB 24.590 24.590 23.268 1.322 RESID 100 (A): H 8.779 8.779 8.809 -0.030 RESID 101 (A): N 123.472 123.472 123.287 0.185 RESID 101 (A): HA 5.118 5.118 3.159 1.959 RESID 101 (A): C 174.314 174.314 177.047 -2.733 RESID 101 (A): CA 50.568 50.568 51.218 -0.650 RESID 101 (A): CB 24.621 24.621 18.924 5.697 RESID 101 (A): H 9.955 9.955 8.644 1.311 RESID 102 (R): N 119.295 119.295 126.164 -6.869 RESID 102 (R): HA 4.591 4.591 4.000 0.591 RESID 102 (R): C 176.649 176.649 174.459 2.190 RESID 102 (R): CA 54.071 54.071 54.835 -0.764 RESID 102 (R): CB 33.170 33.170 29.087 4.083 RESID 102 (R): H 8.474 8.474 7.734 0.740 RESID 103 (N): N 124.198 124.198 122.102 2.096 RESID 103 (N): HA 5.454 5.454 5.149 0.305 RESID 103 (N): C 176.327 176.327 175.329 0.998 RESID 103 (N): CA 51.304 51.304 51.103 0.201 RESID 103 (N): CB 39.659 39.659 40.562 -0.903 RESID 103 (N): H 7.816 7.816 7.821 -0.005 RESID 104 (E): N 115.270 115.270 117.475 -2.205 RESID 104 (E): HA 3.853 3.853 4.068 -0.215 RESID 104 (E): C 177.716 177.716 177.573 0.143 RESID 104 (E): CA 59.905 59.905 58.042 1.863 RESID 104 (E): CB 29.164 29.164 29.484 -0.320 RESID 104 (E): H 9.416 9.416 8.225 1.191 RESID 105 (K): N 116.576 116.576 118.203 -1.627 RESID 105 (K): HA 4.262 4.262 4.371 -0.109 RESID 105 (K): C 177.667 177.667 176.925 0.742 RESID 105 (K): CA 57.055 57.055 55.290 1.765 RESID 105 (K): CB 33.051 33.051 33.351 -0.300 RESID 105 (K): H 7.737 7.737 8.200 -0.463 RESID 106 (G): N 104.067 104.067 107.149 -3.082 RESID 106 (G): C 172.796 172.796 173.886 -1.090 RESID 106 (G): CA 45.916 45.916 44.282 1.634 RESID 106 (G): H 7.906 7.906 8.091 -0.185 RESID 107 (Y): N 117.296 117.296 122.102 -4.806 RESID 107 (Y): HA 4.749 4.749 4.468 0.281 RESID 107 (Y): C 178.772 178.772 176.324 2.448 RESID 107 (Y): CA 59.800 59.800 58.038 1.762 RESID 107 (Y): CB 40.566 40.566 35.784 4.782 RESID 107 (Y): H 8.378 8.378 8.145 0.233 RESID 108 (G): N 107.379 107.379 111.064 -3.685 RESID 108 (G): CA 44.262 44.262 45.115 -0.853 RESID 108 (G): H 8.651 8.651 8.283 0.368 RESID 109 (P): CA 61.945 61.945 62.447 -0.502 RESID 110 (A): HA 4.871 4.871 4.995 -0.124 RESID 110 (A): C 179.404 179.404 176.447 2.957 RESID 110 (A): CA 50.268 50.268 50.722 -0.454 RESID 110 (A): CB 20.115 20.115 22.105 -1.990 RESID 111 (T): N 118.432 118.432 114.013 4.419 RESID 111 (T): HA 4.396 4.396 4.518 -0.122 RESID 111 (T): C 173.449 173.449 173.036 0.413 RESID 111 (T): CA 61.721 61.721 61.037 0.684 RESID 111 (T): CB 69.967 69.967 69.814 0.153 RESID 111 (T): H 8.810 8.810 8.454 0.356 RESID 112 (Q): N 127.590 127.590 126.746 0.844 RESID 112 (Q): HA 5.337 5.337 5.027 0.310 RESID 112 (Q): C 175.442 175.442 174.072 1.370 RESID 112 (Q): CA 54.803 54.803 54.816 -0.013 RESID 112 (Q): CB 31.753 31.753 30.738 1.015 RESID 112 (Q): H 8.698 8.698 8.656 0.042 RESID 113 (V): N 123.646 123.646 125.151 -1.505 RESID 113 (V): HA 4.574 4.574 4.386 0.188 RESID 113 (V): C 173.891 173.891 174.317 -0.426 RESID 113 (V): CA 60.284 60.284 61.084 -0.800 RESID 113 (V): CB 36.064 36.064 35.094 0.970 RESID 113 (V): H 9.101 9.101 9.018 0.083 RESID 114 (R): N 122.944 122.944 120.800 2.144 RESID 114 (R): HA 4.933 4.933 4.693 0.240 RESID 114 (R): C 175.683 175.683 174.556 1.127 RESID 114 (R): CA 54.749 54.749 54.896 -0.147 RESID 114 (R): CB 32.053 32.053 31.345 0.708 RESID 114 (R): H 8.434 8.434 8.599 -0.165 RESID 115 (W): N 126.067 126.067 128.516 -2.449 RESID 115 (W): HA 5.257 5.257 4.903 0.354 RESID 115 (W): CA 54.521 54.521 55.614 -1.093 RESID 115 (W): CB 30.048 30.048 28.635 1.413 RESID 115 (W): H 9.944 9.944 8.859 1.085 RESID 116 (L): N 130.031 130.031 124.264 5.767 RESID 116 (L): HA 4.263 4.263 4.380 -0.117 RESID 116 (L): CA 55.697 55.697 54.894 0.803 RESID 116 (L): CB 41.727 41.727 42.693 -0.966 RESID 116 (L): H 8.722 8.722 7.646 1.076 RESID 117 (Q): N 124.737 124.737 115.832 8.905 RESID 117 (Q): HA 4.048 4.048 3.950 0.098 RESID 117 (Q): CA 57.436 57.436 57.185 0.251 RESID 117 (Q): CB 31.668 31.668 28.572 3.096 RESID 117 (Q): H 7.453 7.453 8.579 -1.126 RESID 118 (E): N 118.531 118.531 119.359 -0.828 RESID 118 (E): HA 3.395 3.395 3.988 -0.593 RESID 118 (E): CA 54.682 54.682 57.030 -2.348 RESID 118 (E): CB 29.372 29.372 30.195 -0.824 RESID 118 (E): H 7.891 7.891 7.870 0.021 RESID 119 (T): N 121.831 121.831 113.899 7.932 RESID 119 (T): HA 4.267 4.267 4.550 -0.283 RESID 119 (T): CA 55.604 55.604 60.856 -5.252 RESID 119 (T): CB 69.285 69.285 70.402 -1.117 RESID 119 (T): H 7.892 7.892 8.034 -0.142 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.700 ----- ----- RESID 8 (G): -6.919 ----- ----- -0.334 ----- -0.420 RESID 9 (A): -2.280 0.672 ----- -1.671 1.374 -0.035 RESID 10 (P): ----- -0.632 ----- 0.591 0.482 ----- RESID 11 (C): -3.406 0.292 -1.436 -1.151 0.606 0.164 RESID 12 (A): -1.847 -0.093 -0.837 -0.272 -0.173 0.024 RESID 13 (I): -1.889 0.069 1.285 0.164 -0.046 -0.103 RESID 14 (K): -0.303 -0.047 0.750 0.239 0.500 0.362 RESID 15 (I): -2.657 -0.468 0.408 0.456 -0.382 -0.408 RESID 16 (S): -0.828 -0.259 0.751 -0.450 -1.029 -0.379 RESID 17 (K): 2.593 0.046 0.070 0.553 1.619 0.256 RESID 18 (S): 3.443 0.325 ----- 0.533 0.749 0.571 RESID 19 (P): ----- -0.105 1.281 1.285 0.144 ----- RESID 20 (D): -6.980 -0.208 0.804 -0.109 -0.512 -0.033 RESID 21 (G): 1.524 ----- 0.067 0.943 ----- 0.251 RESID 22 (A): 1.370 0.054 -0.907 -0.141 0.690 0.365 RESID 23 (H): -2.211 0.646 0.454 -1.880 -0.144 0.556 RESID 24 (L): -0.122 0.237 0.915 1.997 -0.081 0.593 RESID 25 (T): -1.580 0.354 1.142 1.581 0.707 0.362 RESID 26 (W): -2.985 -0.044 -1.159 0.336 -2.157 -0.688 RESID 27 (E): -2.785 -0.095 ----- -0.801 -2.201 0.137 RESID 28 (P): ----- -0.589 ----- 3.863 1.121 ----- RESID 29 (P): ----- -0.410 ----- -0.397 0.299 ----- RESID 30 (S): -3.533 -0.730 ----- -1.605 1.026 -0.148 RESID 31 (V): -8.215 -0.033 ----- -2.386 1.135 0.179 RESID 32 (T): 7.389 -0.398 ----- -0.325 -8.536 0.274 RESID 33 (S): -1.405 0.003 -0.917 0.753 -0.958 -0.229 RESID 34 (G): -2.658 ----- -0.049 -0.409 ----- -0.187 RESID 35 (K): 0.881 -0.249 0.982 0.771 1.392 0.236 RESID 36 (I): -1.597 0.239 0.942 -3.286 -3.313 0.082 RESID 37 (I): 3.085 -0.347 0.353 0.030 -0.675 -0.435 RESID 38 (E): -2.037 -0.443 -1.912 0.174 1.295 -0.629 RESID 39 (Y): 1.547 0.581 1.432 -0.068 1.047 0.638 RESID 40 (S): -1.905 0.884 0.991 2.173 2.123 -0.022 RESID 41 (V): -3.434 0.498 1.487 0.040 0.023 0.282 RESID 42 (Y): -2.872 0.305 -0.047 -0.881 2.478 1.026 RESID 43 (L): -1.180 0.397 0.850 0.572 2.069 0.409 RESID 44 (A): -2.145 -0.395 2.322 -1.524 -0.722 0.182 RESID 45 (I): 1.765 -0.174 0.259 1.049 -0.098 0.757 RESID 46 (Q): -1.613 0.416 1.419 -1.643 2.833 -0.263 RESID 47 (S): 2.371 -0.063 0.893 -0.649 -0.915 -0.093 RESID 48 (S): 1.798 0.476 ----- -1.190 0.950 0.042 RESID 49 (Q): 2.776 -0.189 2.626 0.153 -1.189 0.991 RESID 50 (A): -3.794 -0.342 3.371 0.723 -1.895 -0.201 RESID 51 (S): -0.059 -0.345 2.171 -5.084 -3.941 -0.045 RESID 52 (G): -1.810 ----- 1.666 -0.476 ----- -0.093 RESID 53 (E): -2.614 0.060 ----- -1.066 0.214 -0.146 RESID 54 (P): ----- -0.059 1.218 1.163 0.098 ----- RESID 55 (K): -2.242 -0.258 0.684 0.833 0.908 -0.079 RESID 56 (S): -0.502 0.334 0.230 -0.284 0.104 -0.157 RESID 57 (S): 1.606 -0.024 0.584 0.081 -0.084 0.146 RESID 58 (T): -2.945 0.050 ----- 0.272 0.094 -0.126 RESID 59 (P): ----- -0.231 1.358 -0.636 2.722 ----- RESID 60 (A): -4.238 0.004 1.689 0.736 1.462 -0.091 RESID 61 (Q): -1.478 -0.168 1.343 0.368 1.431 0.010 RESID 62 (L): 1.529 -0.433 0.585 2.465 -0.550 0.368 RESID 63 (A): 3.429 0.513 -0.117 -0.429 1.387 0.930 RESID 64 (F): 5.180 0.687 1.513 -0.230 4.783 0.281 RESID 65 (M): 1.598 -0.166 ----- -0.079 -0.292 -0.108 RESID 66 (R): -5.088 -0.334 1.931 0.604 2.547 -1.349 RESID 67 (V): -6.226 0.614 0.448 -1.507 0.396 0.258 RESID 68 (Y): -0.646 0.492 -2.224 -1.523 4.420 -0.125 RESID 69 (C): 3.884 0.354 0.408 -0.468 -1.345 -0.389 RESID 70 (G): 4.680 ----- ----- 3.428 ----- 1.268 RESID 71 (P): ----- -0.030 ----- ----- 0.507 ----- RESID 72 (S): -3.609 0.282 ----- 0.233 0.613 -0.591 RESID 73 (P): ----- -0.600 ----- -0.018 -0.081 ----- RESID 74 (S): -0.672 -0.234 ----- -0.291 2.817 -0.810 RESID 75 (C): 2.029 -0.593 -3.106 1.879 -1.365 -2.220 RESID 76 (L): -8.528 0.502 0.743 -1.143 1.267 0.016 RESID 77 (V): -1.739 0.257 0.579 -1.084 1.374 0.194 RESID 78 (Q): -1.401 0.150 1.688 1.285 0.860 0.780 RESID 79 (S): -0.734 -0.001 0.944 1.045 -0.069 -0.700 RESID 80 (S): -1.340 -0.016 2.186 0.444 -0.633 -0.158 RESID 81 (S): 0.193 0.046 -0.663 0.292 -0.135 -0.258 RESID 82 (L): -5.798 -0.068 0.496 -1.101 0.411 0.007 RESID 83 (S): -1.923 -0.092 0.029 0.052 0.725 -0.730 RESID 84 (N): -0.718 -0.055 1.460 -0.712 -0.925 -0.476 RESID 85 (A): -3.188 -0.422 1.314 0.933 -0.077 0.073 RESID 86 (H): -0.699 -0.373 1.177 0.255 -4.936 0.048 RESID 87 (I): 4.942 -0.224 -1.801 -1.154 -1.738 -0.562 RESID 88 (D): -3.011 -0.202 -0.086 -0.466 3.999 -0.342 RESID 89 (Y): -0.418 -0.109 -0.298 0.511 1.197 -0.068 RESID 90 (T): 1.775 -0.317 1.472 1.811 -0.502 -0.211 RESID 91 (T): -2.029 -0.131 1.558 -0.809 -0.525 -0.169 RESID 92 (K): 1.076 -0.350 ----- 1.424 -4.439 -0.228 RESID 93 (P): ----- -0.364 1.686 0.427 2.137 ----- RESID 94 (A): -1.991 -0.178 -0.956 0.797 -0.135 0.072 RESID 95 (I): -1.384 -0.117 -0.707 -2.654 2.198 -0.009 RESID 96 (I): 11.651 1.134 1.337 -1.460 3.778 1.909 RESID 97 (F): -3.876 0.909 2.440 -1.029 0.064 0.455 RESID 98 (R): -6.183 0.329 1.085 -0.117 3.342 0.396 RESID 99 (I): -1.885 0.363 -0.214 0.426 2.165 0.417 RESID 100 (A): 2.726 0.072 0.073 0.568 1.322 -0.030 RESID 101 (A): 0.185 1.959 -2.733 -0.650 5.697 1.311 RESID 102 (R): -6.869 0.591 2.190 -0.764 4.083 0.740 RESID 103 (N): 2.096 0.305 0.998 0.201 -0.903 -0.005 RESID 104 (E): -2.205 -0.215 0.143 1.863 -0.320 1.191 RESID 105 (K): -1.627 -0.109 0.742 1.765 -0.300 -0.463 RESID 106 (G): -3.082 ----- -1.090 1.634 ----- -0.185 RESID 107 (Y): -4.806 0.281 2.448 1.762 4.782 0.233 RESID 108 (G): -3.685 ----- ----- -0.853 ----- 0.368 RESID 109 (P): ----- ----- ----- -0.502 ----- ----- RESID 110 (A): ----- -0.124 2.957 -0.454 -1.990 ----- RESID 111 (T): 4.419 -0.122 0.413 0.684 0.153 0.356 RESID 112 (Q): 0.844 0.310 1.370 -0.013 1.015 0.042 RESID 113 (V): -1.505 0.188 -0.426 -0.800 0.970 0.083 RESID 114 (R): 2.144 0.240 1.127 -0.147 0.708 -0.165 RESID 115 (W): -2.449 0.354 ----- -1.093 1.413 1.085 RESID 116 (L): 5.767 -0.117 ----- 0.803 -0.966 1.076 RESID 117 (Q): 8.905 0.098 ----- 0.251 3.096 -1.126 RESID 118 (E): -0.828 -0.593 ----- -2.348 -0.824 0.021 RESID 119 (T): 7.932 -0.283 ----- -5.252 -1.117 -0.142 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 102 Average Difference: 0.724 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 105 Average Difference: -0.037 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 85 Average Difference: -0.619 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 5.684 ppm Count: 113 Average Difference: 0.582 +/- 5.679 ppm DATA CS_STAT_INFO CB RMS: 2.050 ppm Count: 105 Average Difference: -0.396 +/- 2.021 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 102 Average Difference: -0.053 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.897 -2.025 RESID 6 (F): HA 4.790 4.790 4.851 -0.061 RESID 6 (F): CA 56.026 56.026 53.536 2.490 RESID 6 (F): CB 38.260 38.260 37.380 0.880 RESID 6 (F): H 7.818 7.818 8.208 -0.390 RESID 7 (P): CA 4.186 4.186 62.814 -58.628 RESID 8 (G): N 101.657 101.657 110.107 -8.450 RESID 8 (G): CA 44.176 44.176 44.900 -0.724 RESID 8 (G): H 7.927 7.927 8.187 -0.260 RESID 9 (A): N 120.767 120.767 121.289 -0.522 RESID 9 (A): HA 4.865 4.865 4.221 0.644 RESID 9 (A): CA 50.198 50.198 51.785 -1.587 RESID 9 (A): CB 18.937 18.937 17.638 1.299 RESID 9 (A): H 8.235 8.235 8.246 -0.011 RESID 10 (P): HA 4.357 4.357 4.909 -0.552 RESID 10 (P): CA 63.312 63.312 62.938 0.374 RESID 10 (P): CB 32.811 32.811 32.241 0.570 RESID 11 (C): N 114.905 114.905 116.975 -2.070 RESID 11 (C): HA 4.938 4.938 4.907 0.031 RESID 11 (C): C 172.706 172.706 175.081 -2.375 RESID 11 (C): CA 56.838 56.838 56.721 0.117 RESID 11 (C): CB 32.139 32.139 30.630 1.509 RESID 11 (C): H 8.084 8.084 8.756 -0.672 RESID 12 (A): N 120.844 120.844 121.499 -0.655 RESID 12 (A): HA 3.927 3.927 3.938 -0.011 RESID 12 (A): C 176.005 176.005 176.663 -0.658 RESID 12 (A): CA 52.764 52.764 53.636 -0.872 RESID 12 (A): CB 17.596 17.596 17.298 0.298 RESID 12 (A): H 8.535 8.535 8.690 -0.155 RESID 13 (I): N 116.800 116.800 118.238 -1.438 RESID 13 (I): HA 4.453 4.453 4.192 0.261 RESID 13 (I): C 177.506 177.506 176.626 0.880 RESID 13 (I): CA 62.335 62.335 62.658 -0.323 RESID 13 (I): CB 37.868 37.868 38.015 -0.147 RESID 13 (I): H 7.802 7.802 7.660 0.142 RESID 14 (K): N 129.030 129.030 128.817 0.213 RESID 14 (K): HA 4.597 4.597 4.665 -0.068 RESID 14 (K): C 175.508 175.508 174.719 0.789 RESID 14 (K): CA 55.552 55.552 54.652 0.900 RESID 14 (K): CB 35.288 35.288 34.265 1.023 RESID 14 (K): H 9.249 9.249 8.392 0.857 RESID 15 (I): N 121.333 121.333 125.653 -4.320 RESID 15 (I): HA 4.584 4.584 4.641 -0.057 RESID 15 (I): C 175.983 175.983 175.630 0.353 RESID 15 (I): CA 60.808 60.808 60.414 0.394 RESID 15 (I): CB 40.620 40.620 39.135 1.485 RESID 15 (I): H 8.231 8.231 8.747 -0.516 RESID 16 (S): N 120.251 120.251 122.711 -2.460 RESID 16 (S): HA 4.933 4.933 4.870 0.063 RESID 16 (S): C 173.725 173.725 173.987 -0.262 RESID 16 (S): CA 56.656 56.656 57.370 -0.714 RESID 16 (S): CB 65.750 65.750 64.566 1.184 RESID 16 (S): H 8.694 8.694 8.239 0.455 RESID 17 (K): N 124.155 124.155 125.644 -1.489 RESID 17 (K): HA 4.660 4.660 4.519 0.141 RESID 17 (K): C 175.815 175.815 176.580 -0.765 RESID 17 (K): CA 57.275 57.275 58.165 -0.890 RESID 17 (K): CB 34.566 34.566 33.421 1.145 RESID 17 (K): H 8.985 8.985 8.923 0.062 RESID 18 (S): N 121.663 121.663 116.374 5.289 RESID 18 (S): HA 5.076 5.076 5.023 0.053 RESID 18 (S): CA 56.676 56.676 56.788 -0.112 RESID 18 (S): CB 64.993 64.993 64.344 0.649 RESID 18 (S): H 8.555 8.555 8.681 -0.126 RESID 19 (P): HA 4.334 4.334 4.391 -0.057 RESID 19 (P): C 177.406 177.406 176.920 0.486 RESID 19 (P): CA 65.489 65.489 65.067 0.422 RESID 19 (P): CB 32.065 32.065 31.834 0.230 RESID 20 (D): N 110.573 110.573 117.232 -6.659 RESID 20 (D): HA 4.679 4.679 4.896 -0.217 RESID 20 (D): C 176.667 176.667 175.768 0.899 RESID 20 (D): CA 53.558 53.558 53.697 -0.139 RESID 20 (D): CB 41.423 41.423 41.512 -0.089 RESID 20 (D): H 8.019 8.019 8.554 -0.535 RESID 21 (G): N 107.592 107.592 106.855 0.737 RESID 21 (G): C 172.365 172.365 171.716 0.649 RESID 21 (G): CA 45.730 45.730 45.791 -0.061 RESID 21 (G): H 7.623 7.623 7.468 0.155 RESID 22 (A): N 123.764 123.764 121.739 2.025 RESID 22 (A): HA 4.787 4.787 5.255 -0.468 RESID 22 (A): C 175.801 175.801 175.239 0.562 RESID 22 (A): CA 50.779 50.779 50.754 0.025 RESID 22 (A): CB 21.134 21.134 21.856 -0.722 RESID 22 (A): H 8.704 8.704 8.032 0.672 RESID 23 (H): N 120.666 120.666 119.989 0.677 RESID 23 (H): HA 4.981 4.981 4.468 0.513 RESID 23 (H): C 174.199 174.199 174.385 -0.186 RESID 23 (H): CA 54.267 54.267 57.741 -3.474 RESID 23 (H): CB 29.989 29.989 31.242 -1.253 RESID 23 (H): H 9.088 9.088 8.473 0.615 RESID 24 (L): N 127.467 127.467 122.063 5.404 RESID 24 (L): HA 5.180 5.180 4.826 0.354 RESID 24 (L): C 176.430 176.430 174.732 1.698 RESID 24 (L): CA 55.528 55.528 54.619 0.909 RESID 24 (L): CB 44.957 44.957 44.402 0.555 RESID 24 (L): H 8.702 8.702 8.361 0.341 RESID 25 (T): N 111.459 111.459 113.773 -2.314 RESID 25 (T): HA 4.186 4.186 4.033 0.153 RESID 25 (T): C 172.720 172.720 172.281 0.439 RESID 25 (T): CA 60.798 60.798 59.847 0.951 RESID 25 (T): CB 72.021 72.021 71.074 0.947 RESID 25 (T): H 8.643 8.643 8.499 0.144 RESID 26 (W): N 117.073 117.073 118.900 -1.827 RESID 26 (W): HA 5.033 5.033 5.356 -0.323 RESID 26 (W): C 173.425 173.425 174.854 -1.429 RESID 26 (W): CA 56.687 56.687 55.233 1.454 RESID 26 (W): CB 30.157 30.157 31.790 -1.633 RESID 26 (W): H 7.301 7.301 7.840 -0.539 RESID 27 (E): N 115.563 115.563 121.526 -5.963 RESID 27 (E): HA 4.822 4.822 4.741 0.081 RESID 27 (E): CA 52.889 52.889 54.552 -1.663 RESID 27 (E): CB 30.830 30.830 30.067 0.763 RESID 27 (E): H 8.753 8.753 8.787 -0.034 RESID 28 (P): HA 4.339 4.339 5.034 -0.695 RESID 28 (P): CA 65.547 65.547 61.368 4.179 RESID 28 (P): CB 32.141 32.141 31.194 0.947 RESID 29 (P): HA 4.285 4.285 4.510 -0.225 RESID 29 (P): CA 61.980 61.980 63.378 -1.398 RESID 29 (P): CB 32.884 32.884 32.504 0.380 RESID 30 (S): N 110.838 110.838 117.479 -6.641 RESID 30 (S): HA 3.910 3.910 4.617 -0.707 RESID 30 (S): CA 56.967 56.967 58.166 -1.199 RESID 30 (S): CB 64.771 64.771 63.007 1.764 RESID 30 (S): H 8.317 8.317 8.596 -0.279 RESID 31 (V): N 114.209 114.209 119.316 -5.107 RESID 31 (V): HA 4.208 4.208 4.380 -0.172 RESID 31 (V): CA 61.780 61.780 62.631 -0.851 RESID 31 (V): CB 32.771 32.771 32.813 -0.042 RESID 31 (V): H 8.320 8.320 7.919 0.401 RESID 32 (T): N 119.600 119.600 111.982 7.618 RESID 32 (T): HA 4.179 4.179 4.555 -0.376 RESID 32 (T): CA 60.465 60.465 60.615 -0.151 RESID 32 (T): CB 63.211 63.211 72.019 -8.808 RESID 32 (T): H 7.828 7.828 7.306 0.522 RESID 33 (S): N 115.967 115.967 116.349 -0.382 RESID 33 (S): HA 4.179 4.179 4.216 -0.037 RESID 33 (S): C 174.332 174.332 175.278 -0.946 RESID 33 (S): CA 60.428 60.428 59.718 0.710 RESID 33 (S): CB 62.209 62.209 63.120 -0.911 RESID 33 (S): H 8.292 8.292 8.554 -0.262 RESID 34 (G): N 106.879 106.879 108.455 -1.576 RESID 34 (G): C 173.709 173.709 173.210 0.499 RESID 34 (G): CA 44.371 44.371 44.517 -0.146 RESID 34 (G): H 7.848 7.848 7.731 0.117 RESID 35 (K): N 122.205 122.205 120.277 1.928 RESID 35 (K): HA 4.310 4.310 4.450 -0.140 RESID 35 (K): C 176.262 176.262 175.117 1.145 RESID 35 (K): CA 55.671 55.671 55.518 0.153 RESID 35 (K): CB 34.247 34.247 33.860 0.387 RESID 35 (K): H 8.628 8.628 8.152 0.476 RESID 36 (I): N 120.178 120.178 123.876 -3.698 RESID 36 (I): HA 4.121 4.121 4.013 0.108 RESID 36 (I): C 177.751 177.751 176.857 0.894 RESID 36 (I): CA 58.921 58.921 61.710 -2.789 RESID 36 (I): CB 35.312 35.312 38.536 -3.224 RESID 36 (I): H 8.344 8.344 8.526 -0.182 RESID 37 (I): N 122.285 122.285 121.376 0.909 RESID 37 (I): HA 4.217 4.217 4.494 -0.277 RESID 37 (I): C 176.085 176.085 176.114 -0.029 RESID 37 (I): CA 60.942 60.942 61.423 -0.481 RESID 37 (I): CB 39.799 39.799 40.092 -0.293 RESID 37 (I): H 8.460 8.460 8.930 -0.470 RESID 38 (E): N 116.489 116.489 118.059 -1.570 RESID 38 (E): HA 4.169 4.169 4.633 -0.464 RESID 38 (E): C 171.864 171.864 173.922 -2.058 RESID 38 (E): CA 55.976 55.976 55.572 0.404 RESID 38 (E): CB 34.480 34.480 33.877 0.603 RESID 38 (E): H 7.143 7.143 7.537 -0.394 RESID 39 (Y): N 118.418 118.418 117.339 1.079 RESID 39 (Y): HA 5.695 5.695 4.992 0.703 RESID 39 (Y): C 176.190 176.190 174.379 1.811 RESID 39 (Y): CA 56.911 56.911 57.304 -0.394 RESID 39 (Y): CB 43.736 43.736 42.847 0.889 RESID 39 (Y): H 8.860 8.860 8.641 0.219 RESID 40 (S): N 111.613 111.613 112.815 -1.202 RESID 40 (S): HA 5.497 5.497 3.787 1.710 RESID 40 (S): C 172.888 172.888 171.890 0.998 RESID 40 (S): CA 58.729 58.729 57.503 1.226 RESID 40 (S): CB 69.596 69.596 65.784 3.812 RESID 40 (S): H 8.705 8.705 8.294 0.411 RESID 41 (V): N 119.202 119.202 120.389 -1.187 RESID 41 (V): HA 4.836 4.836 4.450 0.386 RESID 41 (V): C 175.106 175.106 174.098 1.008 RESID 41 (V): CA 60.666 60.666 61.320 -0.654 RESID 41 (V): CB 34.691 34.691 33.947 0.744 RESID 41 (V): H 8.428 8.428 8.003 0.425 RESID 42 (Y): N 124.792 124.792 126.113 -1.321 RESID 42 (Y): HA 5.496 5.496 4.863 0.633 RESID 42 (Y): C 174.659 174.659 173.810 0.849 RESID 42 (Y): CA 55.760 55.760 56.209 -0.449 RESID 42 (Y): CB 42.396 42.396 40.095 2.301 RESID 42 (Y): H 9.773 9.773 9.053 0.720 RESID 43 (L): N 123.210 123.210 125.985 -2.775 RESID 43 (L): HA 5.253 5.253 4.714 0.539 RESID 43 (L): C 176.296 176.296 175.591 0.705 RESID 43 (L): CA 53.346 53.346 53.007 0.339 RESID 43 (L): CB 48.549 48.549 44.969 3.580 RESID 43 (L): H 9.368 9.368 8.982 0.386 RESID 44 (A): N 127.556 127.556 129.214 -1.658 RESID 44 (A): HA 4.324 4.324 4.776 -0.452 RESID 44 (A): C 178.318 178.318 176.961 1.357 RESID 44 (A): CA 51.744 51.744 52.234 -0.490 RESID 44 (A): CB 18.649 18.649 19.786 -1.137 RESID 44 (A): H 8.366 8.366 8.773 -0.407 RESID 45 (I): N 119.672 119.672 117.585 2.087 RESID 45 (I): HA 4.743 4.743 5.020 -0.277 RESID 45 (I): C 175.937 175.937 175.356 0.581 RESID 45 (I): CA 60.120 60.120 58.125 1.995 RESID 45 (I): CB 41.789 41.789 41.433 0.356 RESID 45 (I): H 8.599 8.599 8.158 0.441 RESID 46 (Q): N 120.248 120.248 121.385 -1.137 RESID 46 (Q): HA 4.407 4.407 4.100 0.307 RESID 46 (Q): C 176.355 176.355 174.797 1.558 RESID 46 (Q): CA 55.814 55.814 57.303 -1.489 RESID 46 (Q): CB 29.840 29.840 28.083 1.757 RESID 46 (Q): H 8.207 8.207 8.721 -0.514 RESID 47 (S): N 117.541 117.541 118.154 -0.613 RESID 47 (S): HA 4.445 4.445 4.558 -0.113 RESID 47 (S): C 175.100 175.100 173.446 1.654 RESID 47 (S): CA 57.957 57.957 57.405 0.552 RESID 47 (S): CB 64.188 64.188 64.463 -0.275 RESID 47 (S): H 8.316 8.316 8.223 0.093 RESID 48 (S): N 116.421 116.421 118.241 -1.820 RESID 48 (S): HA 4.446 4.446 4.375 0.071 RESID 48 (S): CA 58.395 58.395 58.272 0.124 RESID 48 (S): CB 63.932 63.932 63.630 0.302 RESID 48 (S): H 8.096 8.096 8.325 -0.229 RESID 49 (Q): N 120.755 120.755 119.782 0.973 RESID 49 (Q): HA 4.311 4.311 4.180 0.131 RESID 49 (Q): C 176.420 176.420 175.553 0.867 RESID 49 (Q): CA 55.842 55.842 55.468 0.374 RESID 49 (Q): CB 29.751 29.751 29.333 0.418 RESID 49 (Q): H 8.308 8.308 8.285 0.023 RESID 50 (A): N 124.199 124.199 123.669 0.530 RESID 50 (A): HA 4.312 4.312 4.935 -0.623 RESID 50 (A): C 178.375 178.375 176.642 1.733 RESID 50 (A): CA 52.620 52.620 51.275 1.345 RESID 50 (A): CB 19.453 19.453 21.094 -1.641 RESID 50 (A): H 8.219 8.219 8.390 -0.171 RESID 51 (S): N 113.652 113.652 112.727 0.925 RESID 51 (S): HA 4.307 4.307 4.513 -0.206 RESID 51 (S): C 175.739 175.739 172.558 3.181 RESID 51 (S): CA 52.695 52.695 58.919 -6.224 RESID 51 (S): CB 62.104 62.104 65.047 -2.943 RESID 51 (S): H 8.148 8.148 8.434 -0.286 RESID 52 (G): N 109.442 109.442 110.758 -1.316 RESID 52 (G): C 174.511 174.511 173.293 1.218 RESID 52 (G): CA 45.398 45.398 44.721 0.677 RESID 52 (G): H 8.267 8.267 7.955 0.312 RESID 53 (E): N 120.137 120.137 124.325 -4.188 RESID 53 (E): HA 4.553 4.553 4.512 0.041 RESID 53 (E): CA 54.055 54.055 54.894 -0.839 RESID 53 (E): CB 29.844 29.844 30.434 -0.590 RESID 53 (E): H 7.951 7.951 8.452 -0.501 RESID 54 (P): HA 4.365 4.365 4.363 0.002 RESID 54 (P): C 177.830 177.830 176.107 1.723 RESID 54 (P): CA 63.710 63.710 63.313 0.397 RESID 54 (P): CB 32.712 32.712 32.005 0.708 RESID 55 (K): N 119.406 119.406 123.512 -4.106 RESID 55 (K): HA 4.265 4.265 4.240 0.025 RESID 55 (K): C 177.347 177.347 176.436 0.911 RESID 55 (K): CA 56.697 56.697 56.223 0.474 RESID 55 (K): CB 33.246 33.246 33.349 -0.103 RESID 55 (K): H 8.315 8.315 8.141 0.174 RESID 56 (S): N 114.624 114.624 113.258 1.366 RESID 56 (S): HA 4.564 4.564 4.497 0.067 RESID 56 (S): C 175.285 175.285 174.311 0.974 RESID 56 (S): CA 60.090 60.090 59.877 0.213 RESID 56 (S): CB 63.305 63.305 63.012 0.293 RESID 56 (S): H 8.090 8.090 8.649 -0.559 RESID 57 (S): N 116.016 116.016 114.015 2.001 RESID 57 (S): HA 4.455 4.455 4.623 -0.168 RESID 57 (S): C 174.988 174.988 174.087 0.901 RESID 57 (S): CA 58.332 58.332 58.535 -0.203 RESID 57 (S): CB 63.876 63.876 64.942 -1.066 RESID 57 (S): H 8.224 8.224 8.322 -0.098 RESID 58 (T): N 116.090 116.090 115.532 0.558 RESID 58 (T): HA 4.602 4.602 4.144 0.458 RESID 58 (T): CA 59.935 59.935 62.374 -2.439 RESID 58 (T): CB 69.773 69.773 67.813 1.960 RESID 58 (T): H 7.939 7.939 8.109 -0.170 RESID 59 (P): HA 4.281 4.281 4.459 -0.178 RESID 59 (P): C 177.272 177.272 175.706 1.566 RESID 59 (P): CA 62.076 62.076 62.307 -0.231 RESID 59 (P): CB 32.778 32.778 32.483 0.295 RESID 60 (A): N 122.319 122.319 123.308 -0.989 RESID 60 (A): HA 4.219 4.219 4.386 -0.167 RESID 60 (A): C 178.277 178.277 176.874 1.403 RESID 60 (A): CA 52.500 52.500 51.680 0.820 RESID 60 (A): CB 19.459 19.459 18.016 1.443 RESID 60 (A): H 8.156 8.156 8.347 -0.191 RESID 61 (Q): N 117.680 117.680 121.942 -4.262 RESID 61 (Q): HA 4.278 4.278 4.474 -0.196 RESID 61 (Q): C 176.148 176.148 173.992 2.156 RESID 61 (Q): CA 55.525 55.525 54.982 0.543 RESID 61 (Q): CB 30.044 30.044 29.061 0.984 RESID 61 (Q): H 8.016 8.016 8.407 -0.391 RESID 62 (L): N 121.805 121.805 118.102 3.703 RESID 62 (L): HA 4.129 4.129 4.590 -0.461 RESID 62 (L): C 176.202 176.202 175.080 1.122 RESID 62 (L): CA 54.574 54.574 52.835 1.739 RESID 62 (L): CB 43.290 43.290 43.695 -0.405 RESID 62 (L): H 7.968 7.968 7.470 0.498 RESID 63 (A): N 124.947 124.947 122.500 2.447 RESID 63 (A): HA 4.496 4.496 4.442 0.054 RESID 63 (A): C 176.252 176.252 175.486 0.766 RESID 63 (A): CA 50.798 50.798 51.466 -0.668 RESID 63 (A): CB 20.646 20.646 18.912 1.734 RESID 63 (A): H 8.434 8.434 7.264 1.170 RESID 64 (F): N 117.099 117.099 118.932 -1.833 RESID 64 (F): HA 5.084 5.084 5.063 0.021 RESID 64 (F): C 176.403 176.403 175.705 0.698 RESID 64 (F): CA 57.733 57.733 56.108 1.625 RESID 64 (F): CB 42.810 42.810 42.611 0.199 RESID 64 (F): H 8.446 8.446 7.904 0.541 RESID 65 (M): N 120.470 120.470 119.073 1.397 RESID 65 (M): HA 4.902 4.902 4.768 0.134 RESID 65 (M): CA 53.984 53.984 55.271 -1.287 RESID 65 (M): CB 36.825 36.825 33.633 3.192 RESID 65 (M): H 9.050 9.050 9.051 -0.001 RESID 66 (R): N 120.685 120.685 117.427 3.258 RESID 66 (R): HA 4.143 4.143 4.073 0.070 RESID 66 (R): C 176.916 176.916 175.702 1.214 RESID 66 (R): CA 57.962 57.962 56.926 1.036 RESID 66 (R): CB 31.072 31.072 27.963 3.109 RESID 66 (R): H 7.540 7.540 8.183 -0.643 RESID 67 (V): N 117.677 117.677 113.570 4.107 RESID 67 (V): HA 4.714 4.714 3.825 0.889 RESID 67 (V): C 175.777 175.777 175.971 -0.194 RESID 67 (V): CA 60.919 60.919 64.254 -3.335 RESID 67 (V): CB 33.414 33.414 31.737 1.677 RESID 67 (V): H 8.859 8.859 7.847 1.012 RESID 68 (Y): N 120.707 120.707 121.885 -1.178 RESID 68 (Y): HA 4.777 4.777 4.344 0.433 RESID 68 (Y): C 173.712 173.712 175.645 -1.933 RESID 68 (Y): CA 58.305 58.305 59.449 -1.144 RESID 68 (Y): CB 43.056 43.056 38.394 4.662 RESID 68 (Y): H 7.539 7.539 7.609 -0.070 RESID 69 (C): N 127.927 127.927 125.299 2.628 RESID 69 (C): HA 5.069 5.069 4.621 0.448 RESID 69 (C): C 174.094 174.094 174.479 -0.385 RESID 69 (C): CA 57.190 57.190 57.562 -0.372 RESID 69 (C): CB 27.990 27.990 29.052 -1.062 RESID 69 (C): H 7.601 7.601 8.315 -0.714 RESID 70 (G): N 114.822 114.822 109.957 4.865 RESID 70 (G): CA 46.146 46.146 42.921 3.225 RESID 70 (G): H 8.336 8.336 6.721 1.615 RESID 71 (P): HA 4.548 4.548 4.359 0.189 RESID 71 (P): CB 32.664 32.664 32.292 0.372 RESID 72 (S): N 112.451 112.451 115.590 -3.139 RESID 72 (S): HA 4.850 4.850 4.774 0.076 RESID 72 (S): CA 56.874 56.874 55.808 1.066 RESID 72 (S): CB 63.248 63.248 63.354 -0.106 RESID 72 (S): H 7.327 7.327 7.774 -0.447 RESID 73 (P): HA 4.193 4.193 4.787 -0.594 RESID 73 (P): CA 63.555 63.555 62.926 0.629 RESID 73 (P): CB 32.236 32.236 32.232 0.004 RESID 74 (S): N 111.450 111.450 110.202 1.248 RESID 74 (S): HA 3.907 3.907 3.265 0.642 RESID 74 (S): CA 56.710 56.710 58.285 -1.575 RESID 74 (S): CB 64.647 64.647 61.194 3.453 RESID 74 (S): H 6.909 6.909 8.256 -1.347 RESID 75 (C): N 124.103 124.103 117.395 6.708 RESID 75 (C): HA 3.559 3.559 4.330 -0.771 RESID 75 (C): C 171.568 171.568 173.754 -2.186 RESID 75 (C): CA 62.200 62.200 58.052 4.148 RESID 75 (C): CB 26.251 26.251 28.555 -2.304 RESID 75 (C): H 6.017 6.017 8.028 -2.011 RESID 76 (L): N 121.191 121.191 115.971 5.220 RESID 76 (L): HA 4.823 4.823 4.545 0.278 RESID 76 (L): C 176.786 176.786 175.120 1.666 RESID 76 (L): CA 53.365 53.365 53.880 -0.515 RESID 76 (L): CB 44.226 44.226 44.002 0.224 RESID 76 (L): H 8.015 8.015 7.642 0.373 RESID 77 (V): N 126.347 126.347 117.586 8.761 RESID 77 (V): HA 4.252 4.252 4.373 -0.121 RESID 77 (V): C 175.529 175.529 174.964 0.565 RESID 77 (V): CA 61.651 61.651 61.124 0.527 RESID 77 (V): CB 32.676 32.676 36.283 -3.607 RESID 77 (V): H 9.084 9.084 7.935 1.149 RESID 78 (Q): N 124.566 124.566 123.466 1.100 RESID 78 (Q): HA 4.515 4.515 4.844 -0.329 RESID 78 (Q): C 178.805 178.805 177.126 1.679 RESID 78 (Q): CA 56.916 56.916 55.278 1.638 RESID 78 (Q): CB 30.398 30.398 29.699 0.699 RESID 78 (Q): H 8.908 8.908 8.881 0.027 RESID 79 (S): N 116.974 116.974 119.488 -2.514 RESID 79 (S): HA 4.087 4.087 4.167 -0.080 RESID 79 (S): C 177.179 177.179 175.848 1.331 RESID 79 (S): CA 62.454 62.454 61.416 1.038 RESID 79 (S): CB 62.787 62.787 63.012 -0.225 RESID 79 (S): H 8.458 8.458 9.018 -0.560 RESID 80 (S): N 114.734 114.734 116.546 -1.812 RESID 80 (S): HA 4.211 4.211 4.196 0.015 RESID 80 (S): C 177.853 177.853 176.467 1.386 RESID 80 (S): CA 61.190 61.190 61.101 0.089 RESID 80 (S): CB 62.358 62.358 62.493 -0.135 RESID 80 (S): H 8.537 8.537 8.660 -0.123 RESID 81 (S): N 117.137 117.137 118.260 -1.123 RESID 81 (S): HA 4.455 4.455 4.357 0.098 RESID 81 (S): C 175.702 175.702 176.704 -1.002 RESID 81 (S): CA 61.433 61.433 60.529 0.904 RESID 81 (S): CB 63.130 63.130 63.327 -0.197 RESID 81 (S): H 7.514 7.514 7.768 -0.254 RESID 82 (L): N 117.548 117.548 122.797 -5.249 RESID 82 (L): HA 4.033 4.033 4.137 -0.104 RESID 82 (L): C 179.445 179.445 179.293 0.152 RESID 82 (L): CA 56.702 56.702 57.556 -0.854 RESID 82 (L): CB 41.788 41.788 40.435 1.353 RESID 82 (L): H 7.629 7.629 7.522 0.107 RESID 83 (S): N 113.258 113.258 115.540 -2.282 RESID 83 (S): HA 4.214 4.214 4.176 0.038 RESID 83 (S): C 175.256 175.256 175.625 -0.369 RESID 83 (S): CA 61.192 61.192 61.607 -0.415 RESID 83 (S): CB 63.544 63.544 63.137 0.407 RESID 83 (S): H 7.805 7.805 8.049 -0.244 RESID 84 (N): N 116.565 116.565 117.078 -0.513 RESID 84 (N): HA 4.922 4.922 4.774 0.148 RESID 84 (N): C 175.063 175.063 174.250 0.813 RESID 84 (N): CA 52.672 52.672 53.292 -0.620 RESID 84 (N): CB 39.691 39.691 39.161 0.530 RESID 84 (N): H 7.612 7.612 7.751 -0.139 RESID 85 (A): N 119.819 119.819 121.761 -1.942 RESID 85 (A): HA 4.249 4.249 4.367 -0.118 RESID 85 (A): C 178.113 178.113 177.186 0.927 RESID 85 (A): CA 53.065 53.065 52.153 0.912 RESID 85 (A): CB 19.820 19.820 19.436 0.384 RESID 85 (A): H 7.558 7.558 7.268 0.290 RESID 86 (H): N 118.388 118.388 123.482 -5.094 RESID 86 (H): HA 4.405 4.405 4.397 0.008 RESID 86 (H): C 175.333 175.333 174.905 0.428 RESID 86 (H): CA 55.619 55.619 57.143 -1.524 RESID 86 (H): CB 29.198 29.198 31.344 -2.146 RESID 86 (H): H 8.280 8.280 8.519 -0.239 RESID 87 (I): N 126.618 126.618 123.170 3.448 RESID 87 (I): HA 4.055 4.055 4.398 -0.343 RESID 87 (I): C 174.718 174.718 175.859 -1.141 RESID 87 (I): CA 59.427 59.427 58.783 0.644 RESID 87 (I): CB 37.442 37.442 40.348 -2.906 RESID 87 (I): H 7.873 7.873 7.636 0.237 RESID 88 (D): N 124.684 124.684 127.135 -2.451 RESID 88 (D): HA 4.512 4.512 4.612 -0.100 RESID 88 (D): C 176.506 176.506 175.843 0.663 RESID 88 (D): CA 53.237 53.237 52.520 0.717 RESID 88 (D): CB 43.761 43.761 39.537 4.224 RESID 88 (D): H 8.572 8.572 9.000 -0.428 RESID 89 (Y): N 122.959 122.959 125.690 -2.731 RESID 89 (Y): HA 4.379 4.379 4.394 -0.015 RESID 89 (Y): C 176.631 176.631 176.000 0.631 RESID 89 (Y): CA 58.629 58.629 57.548 1.081 RESID 89 (Y): CB 38.462 38.462 36.117 2.345 RESID 89 (Y): H 8.533 8.533 8.333 0.200 RESID 90 (T): N 115.232 115.232 114.686 0.546 RESID 90 (T): HA 3.974 3.974 4.580 -0.606 RESID 90 (T): C 176.298 176.298 175.272 1.026 RESID 90 (T): CA 65.610 65.610 62.613 2.997 RESID 90 (T): CB 68.758 68.758 70.432 -1.674 RESID 90 (T): H 8.024 8.024 8.547 -0.523 RESID 91 (T): N 112.253 112.253 113.368 -1.115 RESID 91 (T): HA 4.290 4.290 4.454 -0.164 RESID 91 (T): C 174.644 174.644 174.017 0.627 RESID 91 (T): CA 61.288 61.288 62.851 -1.563 RESID 91 (T): CB 69.418 69.418 70.371 -0.953 RESID 91 (T): H 8.013 8.013 7.728 0.285 RESID 92 (K): N 121.833 121.833 122.228 -0.395 RESID 92 (K): HA 4.459 4.459 4.878 -0.419 RESID 92 (K): CA 54.432 54.432 53.318 1.114 RESID 92 (K): CB 29.423 29.423 33.777 -4.354 RESID 92 (K): H 7.883 7.883 7.721 0.162 RESID 93 (P): HA 4.211 4.211 4.539 -0.328 RESID 93 (P): C 176.775 176.775 175.089 1.686 RESID 93 (P): CA 63.385 63.385 62.725 0.660 RESID 93 (P): CB 32.214 32.214 29.681 2.533 RESID 94 (A): N 122.487 122.487 125.163 -2.676 RESID 94 (A): HA 4.865 4.865 5.033 -0.168 RESID 94 (A): C 175.790 175.790 175.657 0.133 RESID 94 (A): CA 51.011 51.011 49.745 1.266 RESID 94 (A): CB 22.840 22.840 22.804 0.036 RESID 94 (A): H 8.072 8.072 8.380 -0.308 RESID 95 (I): N 120.526 120.526 122.559 -2.033 RESID 95 (I): HA 4.291 4.291 4.741 -0.450 RESID 95 (I): C 175.063 175.063 176.028 -0.965 RESID 95 (I): CA 60.430 60.430 61.263 -0.833 RESID 95 (I): CB 40.656 40.656 39.280 1.376 RESID 95 (I): H 8.099 8.099 8.551 -0.452 RESID 96 (I): N 126.053 126.053 126.485 -0.432 RESID 96 (I): HA 4.954 4.954 4.705 0.249 RESID 96 (I): C 175.609 175.609 175.190 0.419 RESID 96 (I): CA 60.290 60.290 59.646 0.644 RESID 96 (I): CB 39.899 39.899 38.128 1.771 RESID 96 (I): H 9.393 9.393 7.696 1.697 RESID 97 (F): N 120.455 120.455 123.619 -3.164 RESID 97 (F): HA 6.017 6.017 4.775 1.242 RESID 97 (F): C 177.044 177.044 174.416 2.628 RESID 97 (F): CA 55.769 55.769 56.862 -1.093 RESID 97 (F): CB 43.686 43.686 43.072 0.615 RESID 97 (F): H 8.626 8.626 8.447 0.179 RESID 98 (R): N 117.253 117.253 121.996 -4.743 RESID 98 (R): HA 5.441 5.441 4.830 0.611 RESID 98 (R): C 176.125 176.125 174.903 1.222 RESID 98 (R): CA 54.963 54.963 54.852 0.111 RESID 98 (R): CB 35.621 35.621 30.534 5.087 RESID 98 (R): H 9.041 9.041 8.851 0.190 RESID 99 (I): N 120.894 120.894 124.189 -3.295 RESID 99 (I): HA 5.019 5.019 4.808 0.211 RESID 99 (I): C 174.486 174.486 174.030 0.456 RESID 99 (I): CA 60.934 60.934 59.987 0.947 RESID 99 (I): CB 41.415 41.415 40.776 0.639 RESID 99 (I): H 8.499 8.499 7.830 0.669 RESID 100 (A): N 127.368 127.368 128.320 -0.952 RESID 100 (A): HA 4.888 4.888 4.831 0.057 RESID 100 (A): C 175.044 175.044 175.113 -0.069 RESID 100 (A): CA 51.356 51.356 50.283 1.073 RESID 100 (A): CB 24.590 24.590 23.199 1.391 RESID 100 (A): H 8.779 8.779 7.944 0.835 RESID 101 (A): N 123.472 123.472 123.160 0.312 RESID 101 (A): HA 5.118 5.118 3.209 1.909 RESID 101 (A): C 174.314 174.314 176.835 -2.521 RESID 101 (A): CA 50.568 50.568 51.280 -0.712 RESID 101 (A): CB 24.621 24.621 19.037 5.584 RESID 101 (A): H 9.955 9.955 8.581 1.374 RESID 102 (R): N 119.295 119.295 124.862 -5.567 RESID 102 (R): HA 4.591 4.591 2.992 1.599 RESID 102 (R): C 176.649 176.649 174.198 2.451 RESID 102 (R): CA 54.071 54.071 54.866 -0.795 RESID 102 (R): CB 33.170 33.170 29.189 3.981 RESID 102 (R): H 8.474 8.474 7.980 0.494 RESID 103 (N): N 124.198 124.198 123.102 1.096 RESID 103 (N): HA 5.454 5.454 5.148 0.306 RESID 103 (N): C 176.327 176.327 176.379 -0.052 RESID 103 (N): CA 51.304 51.304 51.023 0.281 RESID 103 (N): CB 39.659 39.659 40.657 -0.998 RESID 103 (N): H 7.816 7.816 7.712 0.104 RESID 104 (E): N 115.270 115.270 120.132 -4.862 RESID 104 (E): HA 3.853 3.853 3.973 -0.120 RESID 104 (E): C 177.716 177.716 177.101 0.615 RESID 104 (E): CA 59.905 59.905 58.778 1.127 RESID 104 (E): CB 29.164 29.164 29.300 -0.137 RESID 104 (E): H 9.416 9.416 8.241 1.175 RESID 105 (K): N 116.576 116.576 115.937 0.639 RESID 105 (K): HA 4.262 4.262 4.012 0.250 RESID 105 (K): C 177.667 177.667 176.675 0.992 RESID 105 (K): CA 57.055 57.055 56.816 0.240 RESID 105 (K): CB 33.051 33.051 32.484 0.567 RESID 105 (K): H 7.737 7.737 8.057 -0.320 RESID 106 (G): N 104.067 104.067 105.107 -1.040 RESID 106 (G): C 172.796 172.796 174.540 -1.744 RESID 106 (G): CA 45.916 45.916 45.036 0.880 RESID 106 (G): H 7.906 7.906 7.629 0.277 RESID 107 (Y): N 117.296 117.296 117.194 0.102 RESID 107 (Y): HA 4.749 4.749 4.104 0.645 RESID 107 (Y): C 178.772 178.772 175.778 2.994 RESID 107 (Y): CA 59.800 59.800 58.000 1.800 RESID 107 (Y): CB 40.566 40.566 36.121 4.445 RESID 107 (Y): H 8.378 8.378 7.887 0.491 RESID 108 (G): N 107.379 107.379 109.263 -1.884 RESID 108 (G): CA 44.262 44.262 45.519 -1.257 RESID 108 (G): H 8.651 8.651 8.490 0.161 RESID 109 (P): CA 61.945 61.945 63.129 -1.184 RESID 110 (A): HA 4.871 4.871 4.792 0.079 RESID 110 (A): C 179.404 179.404 176.460 2.944 RESID 110 (A): CA 50.268 50.268 50.447 -0.179 RESID 110 (A): CB 20.115 20.115 23.020 -2.905 RESID 111 (T): N 118.432 118.432 116.013 2.419 RESID 111 (T): HA 4.396 4.396 4.541 -0.145 RESID 111 (T): C 173.449 173.449 173.267 0.182 RESID 111 (T): CA 61.721 61.721 61.708 0.013 RESID 111 (T): CB 69.967 69.967 70.773 -0.806 RESID 111 (T): H 8.810 8.810 8.431 0.379 RESID 112 (Q): N 127.590 127.590 127.806 -0.216 RESID 112 (Q): HA 5.337 5.337 5.195 0.142 RESID 112 (Q): C 175.442 175.442 174.386 1.056 RESID 112 (Q): CA 54.803 54.803 54.681 0.122 RESID 112 (Q): CB 31.753 31.753 29.940 1.813 RESID 112 (Q): H 8.698 8.698 8.617 0.081 RESID 113 (V): N 123.646 123.646 121.759 1.887 RESID 113 (V): HA 4.574 4.574 4.749 -0.175 RESID 113 (V): C 173.891 173.891 174.449 -0.558 RESID 113 (V): CA 60.284 60.284 59.440 0.844 RESID 113 (V): CB 36.064 36.064 35.124 0.940 RESID 113 (V): H 9.101 9.101 8.128 0.973 RESID 114 (R): N 122.944 122.944 121.072 1.872 RESID 114 (R): HA 4.933 4.933 5.313 -0.380 RESID 114 (R): C 175.683 175.683 175.502 0.181 RESID 114 (R): CA 54.749 54.749 55.385 -0.636 RESID 114 (R): CB 32.053 32.053 32.456 -0.403 RESID 114 (R): H 8.434 8.434 8.563 -0.129 RESID 115 (W): N 126.067 126.067 126.853 -0.786 RESID 115 (W): HA 5.257 5.257 5.100 0.157 RESID 115 (W): CA 54.521 54.521 56.131 -1.610 RESID 115 (W): CB 30.048 30.048 31.548 -1.500 RESID 115 (W): H 9.944 9.944 9.377 0.567 RESID 116 (L): N 130.031 130.031 125.715 4.316 RESID 116 (L): HA 4.263 4.263 4.754 -0.491 RESID 116 (L): CA 55.697 55.697 54.786 0.911 RESID 116 (L): CB 41.727 41.727 41.185 0.541 RESID 116 (L): H 8.722 8.722 8.338 0.384 RESID 117 (Q): N 124.737 124.737 116.384 8.353 RESID 117 (Q): HA 4.048 4.048 3.782 0.266 RESID 117 (Q): CA 57.436 57.436 57.251 0.185 RESID 117 (Q): CB 31.668 31.668 27.219 4.449 RESID 117 (Q): H 7.453 7.453 7.615 -0.163 RESID 118 (E): N 118.531 118.531 115.772 2.759 RESID 118 (E): HA 3.395 3.395 3.586 -0.191 RESID 118 (E): CA 54.682 54.682 55.897 -1.215 RESID 118 (E): CB 29.372 29.372 28.283 1.089 RESID 118 (E): H 7.891 7.891 7.458 0.433 RESID 119 (T): N 121.831 121.831 117.157 4.674 RESID 119 (T): HA 4.267 4.267 4.079 0.188 RESID 119 (T): CA 55.604 55.604 63.772 -8.168 RESID 119 (T): CB 69.285 69.285 69.116 0.169 RESID 119 (T): H 7.892 7.892 7.404 0.488 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.628 ----- ----- RESID 8 (G): -8.450 ----- ----- -0.724 ----- -0.260 RESID 9 (A): -0.522 0.644 ----- -1.587 1.299 -0.011 RESID 10 (P): ----- -0.552 ----- 0.374 0.570 ----- RESID 11 (C): -2.070 0.031 -2.375 0.117 1.509 -0.672 RESID 12 (A): -0.655 -0.011 -0.658 -0.872 0.298 -0.155 RESID 13 (I): -1.438 0.261 0.880 -0.323 -0.147 0.142 RESID 14 (K): 0.213 -0.068 0.789 0.900 1.023 0.857 RESID 15 (I): -4.320 -0.057 0.353 0.394 1.485 -0.516 RESID 16 (S): -2.460 0.063 -0.262 -0.714 1.184 0.455 RESID 17 (K): -1.489 0.141 -0.765 -0.890 1.145 0.062 RESID 18 (S): 5.289 0.053 ----- -0.112 0.649 -0.126 RESID 19 (P): ----- -0.057 0.486 0.422 0.230 ----- RESID 20 (D): -6.659 -0.217 0.899 -0.139 -0.089 -0.535 RESID 21 (G): 0.737 ----- 0.649 -0.061 ----- 0.155 RESID 22 (A): 2.025 -0.468 0.562 0.025 -0.722 0.672 RESID 23 (H): 0.677 0.513 -0.186 -3.474 -1.253 0.615 RESID 24 (L): 5.404 0.354 1.698 0.909 0.555 0.341 RESID 25 (T): -2.314 0.153 0.439 0.951 0.947 0.144 RESID 26 (W): -1.827 -0.323 -1.429 1.454 -1.633 -0.539 RESID 27 (E): -5.963 0.081 ----- -1.663 0.763 -0.034 RESID 28 (P): ----- -0.695 ----- 4.179 0.947 ----- RESID 29 (P): ----- -0.225 ----- -1.398 0.380 ----- RESID 30 (S): -6.641 -0.707 ----- -1.199 1.764 -0.279 RESID 31 (V): -5.107 -0.172 ----- -0.851 -0.042 0.401 RESID 32 (T): 7.618 -0.376 ----- -0.151 -8.808 0.522 RESID 33 (S): -0.382 -0.037 -0.946 0.710 -0.911 -0.262 RESID 34 (G): -1.576 ----- 0.499 -0.146 ----- 0.117 RESID 35 (K): 1.928 -0.140 1.145 0.153 0.387 0.476 RESID 36 (I): -3.698 0.108 0.894 -2.789 -3.224 -0.182 RESID 37 (I): 0.909 -0.277 -0.029 -0.481 -0.293 -0.470 RESID 38 (E): -1.570 -0.464 -2.058 0.404 0.603 -0.394 RESID 39 (Y): 1.079 0.703 1.811 -0.394 0.889 0.219 RESID 40 (S): -1.202 1.710 0.998 1.226 3.812 0.411 RESID 41 (V): -1.187 0.386 1.008 -0.654 0.744 0.425 RESID 42 (Y): -1.321 0.633 0.849 -0.449 2.301 0.720 RESID 43 (L): -2.775 0.539 0.705 0.339 3.580 0.386 RESID 44 (A): -1.658 -0.452 1.357 -0.490 -1.137 -0.407 RESID 45 (I): 2.087 -0.277 0.581 1.995 0.356 0.441 RESID 46 (Q): -1.137 0.307 1.558 -1.489 1.757 -0.514 RESID 47 (S): -0.613 -0.113 1.654 0.552 -0.275 0.093 RESID 48 (S): -1.820 0.071 ----- 0.124 0.302 -0.229 RESID 49 (Q): 0.973 0.131 0.867 0.374 0.418 0.023 RESID 50 (A): 0.530 -0.623 1.733 1.345 -1.641 -0.171 RESID 51 (S): 0.925 -0.206 3.181 -6.224 -2.943 -0.286 RESID 52 (G): -1.316 ----- 1.218 0.677 ----- 0.312 RESID 53 (E): -4.188 0.041 ----- -0.839 -0.590 -0.501 RESID 54 (P): ----- 0.002 1.723 0.397 0.708 ----- RESID 55 (K): -4.106 0.025 0.911 0.474 -0.103 0.174 RESID 56 (S): 1.366 0.067 0.974 0.213 0.293 -0.559 RESID 57 (S): 2.001 -0.168 0.901 -0.203 -1.066 -0.098 RESID 58 (T): 0.558 0.458 ----- -2.439 1.960 -0.170 RESID 59 (P): ----- -0.178 1.566 -0.231 0.295 ----- RESID 60 (A): -0.989 -0.167 1.403 0.820 1.443 -0.191 RESID 61 (Q): -4.262 -0.196 2.156 0.543 0.984 -0.391 RESID 62 (L): 3.703 -0.461 1.122 1.739 -0.405 0.498 RESID 63 (A): 2.447 0.054 0.766 -0.668 1.734 1.170 RESID 64 (F): -1.833 0.021 0.698 1.625 0.199 0.541 RESID 65 (M): 1.397 0.134 ----- -1.287 3.192 -0.001 RESID 66 (R): 3.258 0.070 1.214 1.036 3.109 -0.643 RESID 67 (V): 4.107 0.889 -0.194 -3.335 1.677 1.012 RESID 68 (Y): -1.178 0.433 -1.933 -1.144 4.662 -0.070 RESID 69 (C): 2.628 0.448 -0.385 -0.372 -1.062 -0.714 RESID 70 (G): 4.865 ----- ----- 3.225 ----- 1.615 RESID 71 (P): ----- 0.189 ----- ----- 0.372 ----- RESID 72 (S): -3.139 0.076 ----- 1.066 -0.106 -0.447 RESID 73 (P): ----- -0.594 ----- 0.629 0.004 ----- RESID 74 (S): 1.248 0.642 ----- -1.575 3.453 -1.347 RESID 75 (C): 6.708 -0.771 -2.186 4.148 -2.304 -2.011 RESID 76 (L): 5.220 0.278 1.666 -0.515 0.224 0.373 RESID 77 (V): 8.761 -0.121 0.565 0.527 -3.607 1.149 RESID 78 (Q): 1.100 -0.329 1.679 1.638 0.699 0.027 RESID 79 (S): -2.514 -0.080 1.331 1.038 -0.225 -0.560 RESID 80 (S): -1.812 0.015 1.386 0.089 -0.135 -0.123 RESID 81 (S): -1.123 0.098 -1.002 0.904 -0.197 -0.254 RESID 82 (L): -5.249 -0.104 0.152 -0.854 1.353 0.107 RESID 83 (S): -2.282 0.038 -0.369 -0.415 0.407 -0.244 RESID 84 (N): -0.513 0.148 0.813 -0.620 0.530 -0.139 RESID 85 (A): -1.942 -0.118 0.927 0.912 0.384 0.290 RESID 86 (H): -5.094 0.008 0.428 -1.524 -2.146 -0.239 RESID 87 (I): 3.448 -0.343 -1.141 0.644 -2.906 0.237 RESID 88 (D): -2.451 -0.100 0.663 0.717 4.224 -0.428 RESID 89 (Y): -2.731 -0.015 0.631 1.081 2.345 0.200 RESID 90 (T): 0.546 -0.606 1.026 2.997 -1.674 -0.523 RESID 91 (T): -1.115 -0.164 0.627 -1.563 -0.953 0.285 RESID 92 (K): -0.395 -0.419 ----- 1.114 -4.354 0.162 RESID 93 (P): ----- -0.328 1.686 0.660 2.533 ----- RESID 94 (A): -2.676 -0.168 0.133 1.266 0.036 -0.308 RESID 95 (I): -2.033 -0.450 -0.965 -0.833 1.376 -0.452 RESID 96 (I): -0.432 0.249 0.419 0.644 1.771 1.697 RESID 97 (F): -3.164 1.242 2.628 -1.093 0.615 0.179 RESID 98 (R): -4.743 0.611 1.222 0.111 5.087 0.190 RESID 99 (I): -3.295 0.211 0.456 0.947 0.639 0.669 RESID 100 (A): -0.952 0.057 -0.069 1.073 1.391 0.835 RESID 101 (A): 0.312 1.909 -2.521 -0.712 5.584 1.374 RESID 102 (R): -5.567 1.599 2.451 -0.795 3.981 0.494 RESID 103 (N): 1.096 0.306 -0.052 0.281 -0.998 0.104 RESID 104 (E): -4.862 -0.120 0.615 1.127 -0.137 1.175 RESID 105 (K): 0.639 0.250 0.992 0.240 0.567 -0.320 RESID 106 (G): -1.040 ----- -1.744 0.880 ----- 0.277 RESID 107 (Y): 0.102 0.645 2.994 1.800 4.445 0.491 RESID 108 (G): -1.884 ----- ----- -1.257 ----- 0.161 RESID 109 (P): ----- ----- ----- -1.184 ----- ----- RESID 110 (A): ----- 0.079 2.944 -0.179 -2.905 ----- RESID 111 (T): 2.419 -0.145 0.182 0.013 -0.806 0.379 RESID 112 (Q): -0.216 0.142 1.056 0.122 1.813 0.081 RESID 113 (V): 1.887 -0.175 -0.558 0.844 0.940 0.973 RESID 114 (R): 1.872 -0.380 0.181 -0.636 -0.403 -0.129 RESID 115 (W): -0.786 0.157 ----- -1.610 -1.500 0.567 RESID 116 (L): 4.316 -0.491 ----- 0.911 0.541 0.384 RESID 117 (Q): 8.353 0.266 ----- 0.185 4.449 -0.163 RESID 118 (E): 2.759 -0.191 ----- -1.215 1.089 0.433 RESID 119 (T): 4.674 0.188 ----- -8.168 0.169 0.488 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 102 Average Difference: 0.378 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 105 Average Difference: -0.047 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 85 Average Difference: -0.568 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 5.740 ppm Count: 113 Average Difference: 0.552 +/- 5.739 ppm DATA CS_STAT_INFO CB RMS: 2.087 ppm Count: 105 Average Difference: -0.480 +/- 2.041 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 102 Average Difference: -0.091 +/- 0.566 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.515 -1.643 RESID 6 (F): HA 4.790 4.790 4.840 -0.050 RESID 6 (F): CA 56.026 56.026 55.867 0.159 RESID 6 (F): CB 38.260 38.260 42.024 -3.764 RESID 6 (F): H 7.818 7.818 8.192 -0.374 RESID 7 (P): CA 4.186 4.186 63.174 -58.988 RESID 8 (G): N 101.657 101.657 109.382 -7.725 RESID 8 (G): CA 44.176 44.176 44.869 -0.693 RESID 8 (G): H 7.927 7.927 8.473 -0.546 RESID 9 (A): N 120.767 120.767 125.338 -4.571 RESID 9 (A): HA 4.865 4.865 4.832 0.033 RESID 9 (A): CA 50.198 50.198 50.122 0.076 RESID 9 (A): CB 18.937 18.937 21.493 -2.556 RESID 9 (A): H 8.235 8.235 8.134 0.101 RESID 10 (P): HA 4.357 4.357 4.641 -0.284 RESID 10 (P): CA 63.312 63.312 62.977 0.335 RESID 10 (P): CB 32.811 32.811 32.295 0.516 RESID 11 (C): N 114.905 114.905 118.536 -3.631 RESID 11 (C): HA 4.938 4.938 4.707 0.231 RESID 11 (C): C 172.706 172.706 174.677 -1.971 RESID 11 (C): CA 56.838 56.838 58.126 -1.288 RESID 11 (C): CB 32.139 32.139 30.857 1.282 RESID 11 (C): H 8.084 8.084 8.229 -0.145 RESID 12 (A): N 120.844 120.844 121.026 -0.182 RESID 12 (A): HA 3.927 3.927 4.075 -0.148 RESID 12 (A): C 176.005 176.005 176.510 -0.505 RESID 12 (A): CA 52.764 52.764 53.245 -0.481 RESID 12 (A): CB 17.596 17.596 17.247 0.349 RESID 12 (A): H 8.535 8.535 8.657 -0.122 RESID 13 (I): N 116.800 116.800 118.618 -1.818 RESID 13 (I): HA 4.453 4.453 4.264 0.189 RESID 13 (I): C 177.506 177.506 176.365 1.141 RESID 13 (I): CA 62.335 62.335 62.084 0.251 RESID 13 (I): CB 37.868 37.868 38.038 -0.170 RESID 13 (I): H 7.802 7.802 7.863 -0.061 RESID 14 (K): N 129.030 129.030 129.104 -0.074 RESID 14 (K): HA 4.597 4.597 4.611 -0.014 RESID 14 (K): C 175.508 175.508 175.170 0.338 RESID 14 (K): CA 55.552 55.552 55.319 0.233 RESID 14 (K): CB 35.288 35.288 34.535 0.753 RESID 14 (K): H 9.249 9.249 8.174 1.075 RESID 15 (I): N 121.333 121.333 121.324 0.009 RESID 15 (I): HA 4.584 4.584 5.133 -0.549 RESID 15 (I): C 175.983 175.983 175.486 0.497 RESID 15 (I): CA 60.808 60.808 59.672 1.137 RESID 15 (I): CB 40.620 40.620 41.104 -0.484 RESID 15 (I): H 8.231 8.231 8.516 -0.285 RESID 16 (S): N 120.251 120.251 120.594 -0.343 RESID 16 (S): HA 4.933 4.933 5.583 -0.650 RESID 16 (S): C 173.725 173.725 173.042 0.683 RESID 16 (S): CA 56.656 56.656 57.101 -0.445 RESID 16 (S): CB 65.750 65.750 66.539 -0.789 RESID 16 (S): H 8.694 8.694 8.823 -0.129 RESID 17 (K): N 124.155 124.155 124.719 -0.564 RESID 17 (K): HA 4.660 4.660 4.654 0.006 RESID 17 (K): C 175.815 175.815 175.749 0.066 RESID 17 (K): CA 57.275 57.275 56.871 0.404 RESID 17 (K): CB 34.566 34.566 33.729 0.837 RESID 17 (K): H 8.985 8.985 8.757 0.228 RESID 18 (S): N 121.663 121.663 118.505 3.158 RESID 18 (S): HA 5.076 5.076 4.913 0.163 RESID 18 (S): CA 56.676 56.676 56.086 0.590 RESID 18 (S): CB 64.993 64.993 63.780 1.213 RESID 18 (S): H 8.555 8.555 8.205 0.350 RESID 19 (P): HA 4.334 4.334 4.473 -0.139 RESID 19 (P): C 177.406 177.406 176.575 0.831 RESID 19 (P): CA 65.489 65.489 64.851 0.638 RESID 19 (P): CB 32.065 32.065 31.984 0.081 RESID 20 (D): N 110.573 110.573 118.007 -7.434 RESID 20 (D): HA 4.679 4.679 4.599 0.080 RESID 20 (D): C 176.667 176.667 175.431 1.236 RESID 20 (D): CA 53.558 53.558 53.682 -0.124 RESID 20 (D): CB 41.423 41.423 41.726 -0.303 RESID 20 (D): H 8.019 8.019 8.305 -0.285 RESID 21 (G): N 107.592 107.592 105.963 1.629 RESID 21 (G): C 172.365 172.365 172.556 -0.191 RESID 21 (G): CA 45.730 45.730 44.777 0.953 RESID 21 (G): H 7.623 7.623 7.264 0.359 RESID 22 (A): N 123.764 123.764 122.628 1.136 RESID 22 (A): HA 4.787 4.787 4.984 -0.197 RESID 22 (A): C 175.801 175.801 176.886 -1.085 RESID 22 (A): CA 50.779 50.779 49.939 0.840 RESID 22 (A): CB 21.134 21.134 20.512 0.622 RESID 22 (A): H 8.704 8.704 8.077 0.627 RESID 23 (H): N 120.666 120.666 122.489 -1.823 RESID 23 (H): HA 4.981 4.981 4.356 0.625 RESID 23 (H): C 174.199 174.199 174.266 -0.067 RESID 23 (H): CA 54.267 54.267 57.101 -2.834 RESID 23 (H): CB 29.989 29.989 29.748 0.241 RESID 23 (H): H 9.088 9.088 8.617 0.471 RESID 24 (L): N 127.467 127.467 125.877 1.590 RESID 24 (L): HA 5.180 5.180 4.694 0.486 RESID 24 (L): C 176.430 176.430 176.612 -0.182 RESID 24 (L): CA 55.528 55.528 53.375 2.153 RESID 24 (L): CB 44.957 44.957 44.038 0.919 RESID 24 (L): H 8.702 8.702 8.208 0.494 RESID 25 (T): N 111.459 111.459 111.570 -0.111 RESID 25 (T): HA 4.186 4.186 4.180 0.006 RESID 25 (T): C 172.720 172.720 172.281 0.439 RESID 25 (T): CA 60.798 60.798 60.001 0.797 RESID 25 (T): CB 72.021 72.021 71.287 0.734 RESID 25 (T): H 8.643 8.643 8.552 0.091 RESID 26 (W): N 117.073 117.073 118.919 -1.846 RESID 26 (W): HA 5.033 5.033 5.241 -0.208 RESID 26 (W): C 173.425 173.425 174.573 -1.148 RESID 26 (W): CA 56.687 56.687 55.432 1.255 RESID 26 (W): CB 30.157 30.157 31.858 -1.701 RESID 26 (W): H 7.301 7.301 7.504 -0.203 RESID 27 (E): N 115.563 115.563 120.716 -5.153 RESID 27 (E): HA 4.822 4.822 4.754 0.068 RESID 27 (E): CA 52.889 52.889 54.249 -1.360 RESID 27 (E): CB 30.830 30.830 30.215 0.615 RESID 27 (E): H 8.753 8.753 8.701 0.052 RESID 28 (P): HA 4.339 4.339 4.631 -0.292 RESID 28 (P): CA 65.547 65.547 61.974 3.573 RESID 28 (P): CB 32.141 32.141 30.793 1.349 RESID 29 (P): HA 4.285 4.285 4.739 -0.454 RESID 29 (P): CA 61.980 61.980 62.856 -0.876 RESID 29 (P): CB 32.884 32.884 32.803 0.081 RESID 30 (S): N 110.838 110.838 117.205 -6.367 RESID 30 (S): HA 3.910 3.910 4.651 -0.741 RESID 30 (S): CA 56.967 56.967 58.692 -1.725 RESID 30 (S): CB 64.771 64.771 63.217 1.554 RESID 30 (S): H 8.317 8.317 8.683 -0.366 RESID 31 (V): N 114.209 114.209 122.083 -7.874 RESID 31 (V): HA 4.208 4.208 4.499 -0.291 RESID 31 (V): CA 61.780 61.780 63.014 -1.234 RESID 31 (V): CB 32.771 32.771 32.749 0.022 RESID 31 (V): H 8.320 8.320 7.905 0.415 RESID 32 (T): N 119.600 119.600 113.733 5.867 RESID 32 (T): HA 4.179 4.179 4.539 -0.360 RESID 32 (T): CA 60.465 60.465 62.144 -1.679 RESID 32 (T): CB 63.211 63.211 69.025 -5.814 RESID 32 (T): H 7.828 7.828 7.820 0.008 RESID 33 (S): N 115.967 115.967 114.724 1.243 RESID 33 (S): HA 4.179 4.179 4.392 -0.213 RESID 33 (S): C 174.332 174.332 175.339 -1.007 RESID 33 (S): CA 60.428 60.428 58.754 1.674 RESID 33 (S): CB 62.209 62.209 63.609 -1.400 RESID 33 (S): H 8.292 8.292 8.147 0.145 RESID 34 (G): N 106.879 106.879 111.407 -4.528 RESID 34 (G): C 173.709 173.709 173.571 0.138 RESID 34 (G): CA 44.371 44.371 45.243 -0.872 RESID 34 (G): H 7.848 7.848 8.106 -0.258 RESID 35 (K): N 122.205 122.205 124.374 -2.169 RESID 35 (K): HA 4.310 4.310 4.567 -0.257 RESID 35 (K): C 176.262 176.262 175.284 0.978 RESID 35 (K): CA 55.671 55.671 54.673 0.998 RESID 35 (K): CB 34.247 34.247 31.900 2.347 RESID 35 (K): H 8.628 8.628 8.413 0.215 RESID 36 (I): N 120.178 120.178 125.632 -5.454 RESID 36 (I): HA 4.121 4.121 3.978 0.143 RESID 36 (I): C 177.751 177.751 176.417 1.334 RESID 36 (I): CA 58.921 58.921 61.792 -2.871 RESID 36 (I): CB 35.312 35.312 38.265 -2.953 RESID 36 (I): H 8.344 8.344 8.579 -0.235 RESID 37 (I): N 122.285 122.285 124.050 -1.765 RESID 37 (I): HA 4.217 4.217 4.528 -0.311 RESID 37 (I): C 176.085 176.085 176.093 -0.008 RESID 37 (I): CA 60.942 60.942 61.563 -0.621 RESID 37 (I): CB 39.799 39.799 39.933 -0.134 RESID 37 (I): H 8.460 8.460 8.792 -0.332 RESID 38 (E): N 116.489 116.489 118.608 -2.119 RESID 38 (E): HA 4.169 4.169 4.546 -0.377 RESID 38 (E): C 171.864 171.864 174.000 -2.136 RESID 38 (E): CA 55.976 55.976 54.934 1.042 RESID 38 (E): CB 34.480 34.480 32.826 1.654 RESID 38 (E): H 7.143 7.143 7.874 -0.731 RESID 39 (Y): N 118.418 118.418 118.348 0.070 RESID 39 (Y): HA 5.695 5.695 4.852 0.843 RESID 39 (Y): C 176.190 176.190 174.099 2.091 RESID 39 (Y): CA 56.911 56.911 57.588 -0.677 RESID 39 (Y): CB 43.736 43.736 42.646 1.090 RESID 39 (Y): H 8.860 8.860 8.215 0.645 RESID 40 (S): N 111.613 111.613 112.952 -1.339 RESID 40 (S): HA 5.497 5.497 3.963 1.534 RESID 40 (S): C 172.888 172.888 171.667 1.221 RESID 40 (S): CA 58.729 58.729 56.506 2.223 RESID 40 (S): CB 69.596 69.596 64.502 5.094 RESID 40 (S): H 8.705 8.705 8.179 0.526 RESID 41 (V): N 119.202 119.202 121.057 -1.855 RESID 41 (V): HA 4.836 4.836 4.387 0.449 RESID 41 (V): C 175.106 175.106 174.386 0.720 RESID 41 (V): CA 60.666 60.666 61.586 -0.920 RESID 41 (V): CB 34.691 34.691 33.209 1.482 RESID 41 (V): H 8.428 8.428 8.328 0.100 RESID 42 (Y): N 124.792 124.792 125.397 -0.605 RESID 42 (Y): HA 5.496 5.496 4.436 1.060 RESID 42 (Y): C 174.659 174.659 173.635 1.024 RESID 42 (Y): CA 55.760 55.760 58.717 -2.957 RESID 42 (Y): CB 42.396 42.396 39.386 3.010 RESID 42 (Y): H 9.773 9.773 9.091 0.682 RESID 43 (L): N 123.210 123.210 121.095 2.115 RESID 43 (L): HA 5.253 5.253 4.752 0.501 RESID 43 (L): C 176.296 176.296 174.962 1.334 RESID 43 (L): CA 53.346 53.346 53.599 -0.252 RESID 43 (L): CB 48.549 48.549 46.367 2.183 RESID 43 (L): H 9.368 9.368 8.389 0.979 RESID 44 (A): N 127.556 127.556 129.961 -2.405 RESID 44 (A): HA 4.324 4.324 4.942 -0.618 RESID 44 (A): C 178.318 178.318 177.276 1.042 RESID 44 (A): CA 51.744 51.744 51.276 0.468 RESID 44 (A): CB 18.649 18.649 19.221 -0.572 RESID 44 (A): H 8.366 8.366 8.069 0.297 RESID 45 (I): N 119.672 119.672 120.472 -0.800 RESID 45 (I): HA 4.743 4.743 4.639 0.104 RESID 45 (I): C 175.937 175.937 176.230 -0.293 RESID 45 (I): CA 60.120 60.120 59.426 0.694 RESID 45 (I): CB 41.789 41.789 39.404 2.385 RESID 45 (I): H 8.599 8.599 8.303 0.296 RESID 46 (Q): N 120.248 120.248 122.706 -2.458 RESID 46 (Q): HA 4.407 4.407 4.110 0.297 RESID 46 (Q): C 176.355 176.355 175.027 1.328 RESID 46 (Q): CA 55.814 55.814 57.578 -1.764 RESID 46 (Q): CB 29.840 29.840 27.971 1.869 RESID 46 (Q): H 8.207 8.207 8.347 -0.140 RESID 47 (S): N 117.541 117.541 118.124 -0.583 RESID 47 (S): HA 4.445 4.445 4.614 -0.169 RESID 47 (S): C 175.100 175.100 173.720 1.380 RESID 47 (S): CA 57.957 57.957 58.251 -0.294 RESID 47 (S): CB 64.188 64.188 64.346 -0.158 RESID 47 (S): H 8.316 8.316 8.246 0.070 RESID 48 (S): N 116.421 116.421 119.092 -2.671 RESID 48 (S): HA 4.446 4.446 4.267 0.179 RESID 48 (S): CA 58.395 58.395 59.447 -1.052 RESID 48 (S): CB 63.932 63.932 63.349 0.583 RESID 48 (S): H 8.096 8.096 8.591 -0.494 RESID 49 (Q): N 120.755 120.755 119.080 1.675 RESID 49 (Q): HA 4.311 4.311 4.476 -0.165 RESID 49 (Q): C 176.420 176.420 174.462 1.958 RESID 49 (Q): CA 55.842 55.842 54.347 1.495 RESID 49 (Q): CB 29.751 29.751 30.175 -0.424 RESID 49 (Q): H 8.308 8.308 7.347 0.961 RESID 50 (A): N 124.199 124.199 122.560 1.639 RESID 50 (A): HA 4.312 4.312 4.004 0.308 RESID 50 (A): C 178.375 178.375 175.881 2.494 RESID 50 (A): CA 52.620 52.620 52.415 0.205 RESID 50 (A): CB 19.453 19.453 18.322 1.131 RESID 50 (A): H 8.219 8.219 8.433 -0.214 RESID 51 (S): N 113.652 113.652 116.643 -2.991 RESID 51 (S): HA 4.307 4.307 4.751 -0.444 RESID 51 (S): C 175.739 175.739 173.708 2.031 RESID 51 (S): CA 52.695 52.695 57.563 -4.868 RESID 51 (S): CB 62.104 62.104 64.602 -2.498 RESID 51 (S): H 8.148 8.148 8.345 -0.197 RESID 52 (G): N 109.442 109.442 114.185 -4.743 RESID 52 (G): C 174.511 174.511 172.561 1.950 RESID 52 (G): CA 45.398 45.398 45.441 -0.043 RESID 52 (G): H 8.267 8.267 8.132 0.135 RESID 53 (E): N 120.137 120.137 120.483 -0.346 RESID 53 (E): HA 4.553 4.553 4.873 -0.320 RESID 53 (E): CA 54.055 54.055 53.514 0.541 RESID 53 (E): CB 29.844 29.844 31.446 -1.602 RESID 53 (E): H 7.951 7.951 8.159 -0.208 RESID 54 (P): HA 4.365 4.365 4.458 -0.093 RESID 54 (P): C 177.830 177.830 177.448 0.382 RESID 54 (P): CA 63.710 63.710 62.529 1.181 RESID 54 (P): CB 32.712 32.712 32.781 -0.069 RESID 55 (K): N 119.406 119.406 117.631 1.775 RESID 55 (K): HA 4.265 4.265 3.827 0.438 RESID 55 (K): C 177.347 177.347 175.610 1.737 RESID 55 (K): CA 56.697 56.697 56.934 -0.236 RESID 55 (K): CB 33.246 33.246 31.824 1.422 RESID 55 (K): H 8.315 8.315 8.647 -0.332 RESID 56 (S): N 114.624 114.624 113.163 1.461 RESID 56 (S): HA 4.564 4.564 4.124 0.440 RESID 56 (S): C 175.285 175.285 174.792 0.493 RESID 56 (S): CA 60.090 60.090 59.028 1.062 RESID 56 (S): CB 63.305 63.305 62.266 1.039 RESID 56 (S): H 8.090 8.090 8.494 -0.404 RESID 57 (S): N 116.016 116.016 115.113 0.903 RESID 57 (S): HA 4.455 4.455 4.264 0.191 RESID 57 (S): C 174.988 174.988 175.328 -0.340 RESID 57 (S): CA 58.332 58.332 61.614 -3.282 RESID 57 (S): CB 63.876 63.876 63.818 0.058 RESID 57 (S): H 8.224 8.224 7.976 0.248 RESID 58 (T): N 116.090 116.090 112.108 3.982 RESID 58 (T): HA 4.602 4.602 4.790 -0.188 RESID 58 (T): CA 59.935 59.935 58.810 1.125 RESID 58 (T): CB 69.773 69.773 70.178 -0.405 RESID 58 (T): H 7.939 7.939 7.517 0.422 RESID 59 (P): HA 4.281 4.281 4.491 -0.210 RESID 59 (P): C 177.272 177.272 175.591 1.681 RESID 59 (P): CA 62.076 62.076 62.785 -0.709 RESID 59 (P): CB 32.778 32.778 30.295 2.483 RESID 60 (A): N 122.319 122.319 127.531 -5.212 RESID 60 (A): HA 4.219 4.219 4.329 -0.110 RESID 60 (A): C 178.277 178.277 175.841 2.436 RESID 60 (A): CA 52.500 52.500 52.000 0.500 RESID 60 (A): CB 19.459 19.459 20.438 -0.979 RESID 60 (A): H 8.156 8.156 7.742 0.414 RESID 61 (Q): N 117.680 117.680 121.666 -3.986 RESID 61 (Q): HA 4.278 4.278 4.299 -0.021 RESID 61 (Q): C 176.148 176.148 175.287 0.861 RESID 61 (Q): CA 55.525 55.525 55.177 0.348 RESID 61 (Q): CB 30.044 30.044 29.581 0.464 RESID 61 (Q): H 8.016 8.016 8.307 -0.291 RESID 62 (L): N 121.805 121.805 117.023 4.782 RESID 62 (L): HA 4.129 4.129 4.646 -0.517 RESID 62 (L): C 176.202 176.202 176.493 -0.291 RESID 62 (L): CA 54.574 54.574 52.598 1.976 RESID 62 (L): CB 43.290 43.290 43.699 -0.409 RESID 62 (L): H 7.968 7.968 7.880 0.088 RESID 63 (A): N 124.947 124.947 122.066 2.881 RESID 63 (A): HA 4.496 4.496 4.519 -0.023 RESID 63 (A): C 176.252 176.252 175.524 0.728 RESID 63 (A): CA 50.798 50.798 51.303 -0.505 RESID 63 (A): CB 20.646 20.646 20.719 -0.073 RESID 63 (A): H 8.434 8.434 7.667 0.767 RESID 64 (F): N 117.099 117.099 120.938 -3.839 RESID 64 (F): HA 5.084 5.084 5.025 0.059 RESID 64 (F): C 176.403 176.403 175.010 1.393 RESID 64 (F): CA 57.733 57.733 56.987 0.746 RESID 64 (F): CB 42.810 42.810 42.412 0.398 RESID 64 (F): H 8.446 8.446 8.567 -0.121 RESID 65 (M): N 120.470 120.470 119.914 0.556 RESID 65 (M): HA 4.902 4.902 4.778 0.124 RESID 65 (M): CA 53.984 53.984 55.184 -1.200 RESID 65 (M): CB 36.825 36.825 34.535 2.289 RESID 65 (M): H 9.050 9.050 9.087 -0.037 RESID 66 (R): N 120.685 120.685 116.606 4.079 RESID 66 (R): HA 4.143 4.143 4.168 -0.025 RESID 66 (R): C 176.916 176.916 175.302 1.614 RESID 66 (R): CA 57.962 57.962 57.231 0.731 RESID 66 (R): CB 31.072 31.072 27.372 3.700 RESID 66 (R): H 7.540 7.540 8.308 -0.768 RESID 67 (V): N 117.677 117.677 110.071 7.606 RESID 67 (V): HA 4.714 4.714 3.830 0.884 RESID 67 (V): C 175.777 175.777 176.235 -0.458 RESID 67 (V): CA 60.919 60.919 63.255 -2.336 RESID 67 (V): CB 33.414 33.414 31.529 1.885 RESID 67 (V): H 8.859 8.859 7.722 1.137 RESID 68 (Y): N 120.707 120.707 122.956 -2.249 RESID 68 (Y): HA 4.777 4.777 4.255 0.522 RESID 68 (Y): C 173.712 173.712 174.953 -1.241 RESID 68 (Y): CA 58.305 58.305 59.470 -1.165 RESID 68 (Y): CB 43.056 43.056 36.545 6.511 RESID 68 (Y): H 7.539 7.539 7.645 -0.106 RESID 69 (C): N 127.927 127.927 126.766 1.161 RESID 69 (C): HA 5.069 5.069 4.215 0.854 RESID 69 (C): C 174.094 174.094 174.332 -0.238 RESID 69 (C): CA 57.190 57.190 57.968 -0.778 RESID 69 (C): CB 27.990 27.990 29.133 -1.143 RESID 69 (C): H 7.601 7.601 7.856 -0.255 RESID 70 (G): N 114.822 114.822 109.935 4.887 RESID 70 (G): CA 46.146 46.146 44.038 2.108 RESID 70 (G): H 8.336 8.336 7.451 0.885 RESID 71 (P): HA 4.548 4.548 4.440 0.108 RESID 71 (P): CB 32.664 32.664 32.157 0.507 RESID 72 (S): N 112.451 112.451 114.832 -2.381 RESID 72 (S): HA 4.850 4.850 4.867 -0.017 RESID 72 (S): CA 56.874 56.874 55.258 1.616 RESID 72 (S): CB 63.248 63.248 64.337 -1.089 RESID 72 (S): H 7.327 7.327 7.669 -0.342 RESID 73 (P): HA 4.193 4.193 4.504 -0.311 RESID 73 (P): CA 63.555 63.555 63.948 -0.393 RESID 73 (P): CB 32.236 32.236 32.074 0.162 RESID 74 (S): N 111.450 111.450 110.627 0.823 RESID 74 (S): HA 3.907 3.907 3.655 0.252 RESID 74 (S): CA 56.710 56.710 56.727 -0.017 RESID 74 (S): CB 64.647 64.647 62.611 2.036 RESID 74 (S): H 6.909 6.909 7.664 -0.755 RESID 75 (C): N 124.103 124.103 118.947 5.156 RESID 75 (C): HA 3.559 3.559 4.131 -0.572 RESID 75 (C): C 171.568 171.568 173.219 -1.651 RESID 75 (C): CA 62.200 62.200 61.657 0.543 RESID 75 (C): CB 26.251 26.251 28.278 -2.027 RESID 75 (C): H 6.017 6.017 7.959 -1.942 RESID 76 (L): N 121.191 121.191 121.393 -0.202 RESID 76 (L): HA 4.823 4.823 4.463 0.360 RESID 76 (L): C 176.786 176.786 174.580 2.206 RESID 76 (L): CA 53.365 53.365 54.360 -0.995 RESID 76 (L): CB 44.226 44.226 42.913 1.313 RESID 76 (L): H 8.015 8.015 8.534 -0.519 RESID 77 (V): N 126.347 126.347 126.722 -0.375 RESID 77 (V): HA 4.252 4.252 4.387 -0.135 RESID 77 (V): C 175.529 175.529 174.773 0.756 RESID 77 (V): CA 61.651 61.651 61.525 0.126 RESID 77 (V): CB 32.676 32.676 33.332 -0.656 RESID 77 (V): H 9.084 9.084 8.633 0.451 RESID 78 (Q): N 124.566 124.566 125.884 -1.318 RESID 78 (Q): HA 4.515 4.515 4.679 -0.164 RESID 78 (Q): C 178.805 178.805 177.629 1.176 RESID 78 (Q): CA 56.916 56.916 55.520 1.396 RESID 78 (Q): CB 30.398 30.398 29.731 0.667 RESID 78 (Q): H 8.908 8.908 8.564 0.344 RESID 79 (S): N 116.974 116.974 118.068 -1.094 RESID 79 (S): HA 4.087 4.087 4.158 -0.071 RESID 79 (S): C 177.179 177.179 176.091 1.088 RESID 79 (S): CA 62.454 62.454 62.051 0.403 RESID 79 (S): CB 62.787 62.787 62.807 -0.020 RESID 79 (S): H 8.458 8.458 8.813 -0.355 RESID 80 (S): N 114.734 114.734 116.261 -1.527 RESID 80 (S): HA 4.211 4.211 4.360 -0.149 RESID 80 (S): C 177.853 177.853 176.171 1.682 RESID 80 (S): CA 61.190 61.190 60.326 0.864 RESID 80 (S): CB 62.358 62.358 62.395 -0.037 RESID 80 (S): H 8.537 8.537 8.725 -0.188 RESID 81 (S): N 117.137 117.137 117.218 -0.081 RESID 81 (S): HA 4.455 4.455 4.410 0.045 RESID 81 (S): C 175.702 175.702 176.373 -0.671 RESID 81 (S): CA 61.433 61.433 60.617 0.816 RESID 81 (S): CB 63.130 63.130 63.209 -0.079 RESID 81 (S): H 7.514 7.514 7.871 -0.357 RESID 82 (L): N 117.548 117.548 122.864 -5.316 RESID 82 (L): HA 4.033 4.033 4.253 -0.220 RESID 82 (L): C 179.445 179.445 178.640 0.805 RESID 82 (L): CA 56.702 56.702 57.203 -0.501 RESID 82 (L): CB 41.788 41.788 42.059 -0.271 RESID 82 (L): H 7.629 7.629 7.676 -0.047 RESID 83 (S): N 113.258 113.258 115.183 -1.925 RESID 83 (S): HA 4.214 4.214 4.171 0.043 RESID 83 (S): C 175.256 175.256 175.396 -0.140 RESID 83 (S): CA 61.192 61.192 61.376 -0.184 RESID 83 (S): CB 63.544 63.544 63.202 0.342 RESID 83 (S): H 7.805 7.805 8.346 -0.541 RESID 84 (N): N 116.565 116.565 117.367 -0.802 RESID 84 (N): HA 4.922 4.922 4.850 0.072 RESID 84 (N): C 175.063 175.063 174.225 0.838 RESID 84 (N): CA 52.672 52.672 52.890 -0.218 RESID 84 (N): CB 39.691 39.691 38.844 0.847 RESID 84 (N): H 7.612 7.612 7.831 -0.219 RESID 85 (A): N 119.819 119.819 121.915 -2.096 RESID 85 (A): HA 4.249 4.249 4.328 -0.079 RESID 85 (A): C 178.113 178.113 176.953 1.160 RESID 85 (A): CA 53.065 53.065 52.073 0.992 RESID 85 (A): CB 19.820 19.820 19.475 0.345 RESID 85 (A): H 7.558 7.558 7.344 0.214 RESID 86 (H): N 118.388 118.388 123.504 -5.116 RESID 86 (H): HA 4.405 4.405 4.427 -0.022 RESID 86 (H): C 175.333 175.333 174.994 0.339 RESID 86 (H): CA 55.619 55.619 56.784 -1.165 RESID 86 (H): CB 29.198 29.198 30.966 -1.768 RESID 86 (H): H 8.280 8.280 8.368 -0.088 RESID 87 (I): N 126.618 126.618 126.204 0.414 RESID 87 (I): HA 4.055 4.055 4.299 -0.244 RESID 87 (I): C 174.718 174.718 175.591 -0.873 RESID 87 (I): CA 59.427 59.427 57.823 1.604 RESID 87 (I): CB 37.442 37.442 37.951 -0.509 RESID 87 (I): H 7.873 7.873 8.091 -0.218 RESID 88 (D): N 124.684 124.684 127.895 -3.211 RESID 88 (D): HA 4.512 4.512 4.559 -0.047 RESID 88 (D): C 176.506 176.506 174.967 1.539 RESID 88 (D): CA 53.237 53.237 54.769 -1.532 RESID 88 (D): CB 43.761 43.761 42.481 1.280 RESID 88 (D): H 8.572 8.572 8.549 0.023 RESID 89 (Y): N 122.959 122.959 123.972 -1.013 RESID 89 (Y): HA 4.379 4.379 4.773 -0.394 RESID 89 (Y): C 176.631 176.631 175.495 1.136 RESID 89 (Y): CA 58.629 58.629 57.873 0.756 RESID 89 (Y): CB 38.462 38.462 39.402 -0.940 RESID 89 (Y): H 8.533 8.533 8.632 -0.099 RESID 90 (T): N 115.232 115.232 115.133 0.099 RESID 90 (T): HA 3.974 3.974 4.488 -0.514 RESID 90 (T): C 176.298 176.298 175.500 0.798 RESID 90 (T): CA 65.610 65.610 62.754 2.856 RESID 90 (T): CB 68.758 68.758 69.334 -0.576 RESID 90 (T): H 8.024 8.024 8.769 -0.745 RESID 91 (T): N 112.253 112.253 113.385 -1.132 RESID 91 (T): HA 4.290 4.290 4.566 -0.276 RESID 91 (T): C 174.644 174.644 174.433 0.211 RESID 91 (T): CA 61.288 61.288 62.891 -1.603 RESID 91 (T): CB 69.418 69.418 70.616 -1.198 RESID 91 (T): H 8.013 8.013 8.512 -0.499 RESID 92 (K): N 121.833 121.833 120.943 0.890 RESID 92 (K): HA 4.459 4.459 4.629 -0.170 RESID 92 (K): CA 54.432 54.432 53.758 0.674 RESID 92 (K): CB 29.423 29.423 35.387 -5.964 RESID 92 (K): H 7.883 7.883 7.690 0.193 RESID 93 (P): HA 4.211 4.211 4.592 -0.381 RESID 93 (P): C 176.775 176.775 175.488 1.287 RESID 93 (P): CA 63.385 63.385 62.837 0.548 RESID 93 (P): CB 32.214 32.214 31.058 1.156 RESID 94 (A): N 122.487 122.487 125.299 -2.812 RESID 94 (A): HA 4.865 4.865 5.026 -0.161 RESID 94 (A): C 175.790 175.790 175.704 0.086 RESID 94 (A): CA 51.011 51.011 50.402 0.609 RESID 94 (A): CB 22.840 22.840 22.514 0.326 RESID 94 (A): H 8.072 8.072 7.615 0.457 RESID 95 (I): N 120.526 120.526 120.906 -0.380 RESID 95 (I): HA 4.291 4.291 4.508 -0.217 RESID 95 (I): C 175.063 175.063 175.523 -0.460 RESID 95 (I): CA 60.430 60.430 62.040 -1.610 RESID 95 (I): CB 40.656 40.656 39.134 1.522 RESID 95 (I): H 8.099 8.099 7.928 0.171 RESID 96 (I): N 126.053 126.053 125.649 0.404 RESID 96 (I): HA 4.954 4.954 4.762 0.192 RESID 96 (I): C 175.609 175.609 174.768 0.841 RESID 96 (I): CA 60.290 60.290 58.578 1.712 RESID 96 (I): CB 39.899 39.899 37.222 2.677 RESID 96 (I): H 9.393 9.393 8.635 0.758 RESID 97 (F): N 120.455 120.455 127.904 -7.449 RESID 97 (F): HA 6.017 6.017 4.906 1.111 RESID 97 (F): C 177.044 177.044 175.109 1.935 RESID 97 (F): CA 55.769 55.769 57.300 -1.531 RESID 97 (F): CB 43.686 43.686 42.228 1.458 RESID 97 (F): H 8.626 8.626 8.901 -0.275 RESID 98 (R): N 117.253 117.253 122.093 -4.840 RESID 98 (R): HA 5.441 5.441 5.070 0.371 RESID 98 (R): C 176.125 176.125 174.544 1.581 RESID 98 (R): CA 54.963 54.963 54.418 0.545 RESID 98 (R): CB 35.621 35.621 31.071 4.550 RESID 98 (R): H 9.041 9.041 9.020 0.021 RESID 99 (I): N 120.894 120.894 123.574 -2.680 RESID 99 (I): HA 5.019 5.019 4.626 0.393 RESID 99 (I): C 174.486 174.486 173.833 0.653 RESID 99 (I): CA 60.934 60.934 60.065 0.869 RESID 99 (I): CB 41.415 41.415 40.402 1.013 RESID 99 (I): H 8.499 8.499 7.813 0.686 RESID 100 (A): N 127.368 127.368 127.390 -0.022 RESID 100 (A): HA 4.888 4.888 4.753 0.135 RESID 100 (A): C 175.044 175.044 174.799 0.245 RESID 100 (A): CA 51.356 51.356 50.285 1.071 RESID 100 (A): CB 24.590 24.590 22.893 1.697 RESID 100 (A): H 8.779 8.779 7.789 0.990 RESID 101 (A): N 123.472 123.472 122.588 0.884 RESID 101 (A): HA 5.118 5.118 2.509 2.609 RESID 101 (A): C 174.314 174.314 177.070 -2.756 RESID 101 (A): CA 50.568 50.568 51.265 -0.697 RESID 101 (A): CB 24.621 24.621 18.745 5.876 RESID 101 (A): H 9.955 9.955 8.401 1.554 RESID 102 (R): N 119.295 119.295 125.811 -6.516 RESID 102 (R): HA 4.591 4.591 3.296 1.295 RESID 102 (R): C 176.649 176.649 174.473 2.176 RESID 102 (R): CA 54.071 54.071 53.983 0.088 RESID 102 (R): CB 33.170 33.170 28.295 4.875 RESID 102 (R): H 8.474 8.474 7.424 1.050 RESID 103 (N): N 124.198 124.198 121.714 2.484 RESID 103 (N): HA 5.454 5.454 5.143 0.311 RESID 103 (N): C 176.327 176.327 176.130 0.197 RESID 103 (N): CA 51.304 51.304 51.337 -0.033 RESID 103 (N): CB 39.659 39.659 40.032 -0.374 RESID 103 (N): H 7.816 7.816 7.931 -0.115 RESID 104 (E): N 115.270 115.270 119.881 -4.611 RESID 104 (E): HA 3.853 3.853 4.153 -0.300 RESID 104 (E): C 177.716 177.716 177.496 0.220 RESID 104 (E): CA 59.905 59.905 59.006 0.899 RESID 104 (E): CB 29.164 29.164 29.674 -0.510 RESID 104 (E): H 9.416 9.416 8.275 1.141 RESID 105 (K): N 116.576 116.576 116.293 0.283 RESID 105 (K): HA 4.262 4.262 4.274 -0.012 RESID 105 (K): C 177.667 177.667 177.259 0.408 RESID 105 (K): CA 57.055 57.055 57.184 -0.128 RESID 105 (K): CB 33.051 33.051 32.828 0.223 RESID 105 (K): H 7.737 7.737 8.517 -0.780 RESID 106 (G): N 104.067 104.067 105.759 -1.692 RESID 106 (G): C 172.796 172.796 173.582 -0.786 RESID 106 (G): CA 45.916 45.916 45.195 0.721 RESID 106 (G): H 7.906 7.906 7.789 0.117 RESID 107 (Y): N 117.296 117.296 121.427 -4.131 RESID 107 (Y): HA 4.749 4.749 4.164 0.585 RESID 107 (Y): C 178.772 178.772 175.332 3.440 RESID 107 (Y): CA 59.800 59.800 58.179 1.621 RESID 107 (Y): CB 40.566 40.566 36.599 3.967 RESID 107 (Y): H 8.378 8.378 8.595 -0.217 RESID 108 (G): N 107.379 107.379 108.112 -0.733 RESID 108 (G): CA 44.262 44.262 44.818 -0.556 RESID 108 (G): H 8.651 8.651 8.551 0.100 RESID 109 (P): CA 61.945 61.945 62.701 -0.756 RESID 110 (A): HA 4.871 4.871 4.547 0.324 RESID 110 (A): C 179.404 179.404 177.553 1.851 RESID 110 (A): CA 50.268 50.268 51.116 -0.848 RESID 110 (A): CB 20.115 20.115 21.832 -1.717 RESID 111 (T): N 118.432 118.432 119.157 -0.725 RESID 111 (T): HA 4.396 4.396 4.064 0.332 RESID 111 (T): C 173.449 173.449 174.068 -0.619 RESID 111 (T): CA 61.721 61.721 63.526 -1.805 RESID 111 (T): CB 69.967 69.967 69.320 0.647 RESID 111 (T): H 8.810 8.810 8.214 0.596 RESID 112 (Q): N 127.590 127.590 127.364 0.226 RESID 112 (Q): HA 5.337 5.337 4.478 0.859 RESID 112 (Q): C 175.442 175.442 175.180 0.262 RESID 112 (Q): CA 54.803 54.803 55.386 -0.583 RESID 112 (Q): CB 31.753 31.753 28.654 3.099 RESID 112 (Q): H 8.698 8.698 8.731 -0.033 RESID 113 (V): N 123.646 123.646 126.161 -2.515 RESID 113 (V): HA 4.574 4.574 4.357 0.217 RESID 113 (V): C 173.891 173.891 174.642 -0.751 RESID 113 (V): CA 60.284 60.284 61.296 -1.012 RESID 113 (V): CB 36.064 36.064 34.056 2.008 RESID 113 (V): H 9.101 9.101 8.594 0.507 RESID 114 (R): N 122.944 122.944 121.297 1.647 RESID 114 (R): HA 4.933 4.933 5.533 -0.600 RESID 114 (R): C 175.683 175.683 174.832 0.851 RESID 114 (R): CA 54.749 54.749 54.314 0.435 RESID 114 (R): CB 32.053 32.053 33.638 -1.585 RESID 114 (R): H 8.434 8.434 8.478 -0.044 RESID 115 (W): N 126.067 126.067 122.921 3.146 RESID 115 (W): HA 5.257 5.257 5.032 0.225 RESID 115 (W): CA 54.521 54.521 56.658 -2.137 RESID 115 (W): CB 30.048 30.048 32.054 -2.006 RESID 115 (W): H 9.944 9.944 8.742 1.202 RESID 116 (L): N 130.031 130.031 127.184 2.847 RESID 116 (L): HA 4.263 4.263 4.458 -0.195 RESID 116 (L): CA 55.697 55.697 54.056 1.641 RESID 116 (L): CB 41.727 41.727 41.263 0.464 RESID 116 (L): H 8.722 8.722 8.520 0.202 RESID 117 (Q): N 124.737 124.737 117.543 7.194 RESID 117 (Q): HA 4.048 4.048 4.063 -0.015 RESID 117 (Q): CA 57.436 57.436 54.636 2.800 RESID 117 (Q): CB 31.668 31.668 28.873 2.795 RESID 117 (Q): H 7.453 7.453 7.045 0.408 RESID 118 (E): N 118.531 118.531 121.143 -2.612 RESID 118 (E): HA 3.395 3.395 3.979 -0.584 RESID 118 (E): CA 54.682 54.682 57.022 -2.340 RESID 118 (E): CB 29.372 29.372 29.028 0.344 RESID 118 (E): H 7.891 7.891 7.885 0.006 RESID 119 (T): N 121.831 121.831 117.191 4.640 RESID 119 (T): HA 4.267 4.267 4.359 -0.092 RESID 119 (T): CA 55.604 55.604 61.405 -5.801 RESID 119 (T): CB 69.285 69.285 69.892 -0.607 RESID 119 (T): H 7.892 7.892 7.834 0.058 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.988 ----- ----- RESID 8 (G): -7.725 ----- ----- -0.693 ----- -0.546 RESID 9 (A): -4.571 0.033 ----- 0.076 -2.556 0.101 RESID 10 (P): ----- -0.284 ----- 0.335 0.516 ----- RESID 11 (C): -3.631 0.231 -1.971 -1.288 1.282 -0.145 RESID 12 (A): -0.182 -0.148 -0.505 -0.481 0.349 -0.122 RESID 13 (I): -1.818 0.189 1.141 0.251 -0.170 -0.061 RESID 14 (K): -0.074 -0.014 0.338 0.233 0.753 1.075 RESID 15 (I): 0.009 -0.549 0.497 1.137 -0.484 -0.285 RESID 16 (S): -0.343 -0.650 0.683 -0.445 -0.789 -0.129 RESID 17 (K): -0.564 0.006 0.066 0.404 0.837 0.228 RESID 18 (S): 3.158 0.163 ----- 0.590 1.213 0.350 RESID 19 (P): ----- -0.139 0.831 0.638 0.081 ----- RESID 20 (D): -7.434 0.080 1.236 -0.124 -0.303 -0.285 RESID 21 (G): 1.629 ----- -0.191 0.953 ----- 0.359 RESID 22 (A): 1.136 -0.197 -1.085 0.840 0.622 0.627 RESID 23 (H): -1.823 0.625 -0.067 -2.834 0.241 0.471 RESID 24 (L): 1.590 0.486 -0.182 2.153 0.919 0.494 RESID 25 (T): -0.111 0.006 0.439 0.797 0.734 0.091 RESID 26 (W): -1.846 -0.208 -1.148 1.255 -1.701 -0.203 RESID 27 (E): -5.153 0.068 ----- -1.360 0.615 0.052 RESID 28 (P): ----- -0.292 ----- 3.573 1.349 ----- RESID 29 (P): ----- -0.454 ----- -0.876 0.081 ----- RESID 30 (S): -6.367 -0.741 ----- -1.725 1.554 -0.366 RESID 31 (V): -7.874 -0.291 ----- -1.234 0.022 0.415 RESID 32 (T): 5.867 -0.360 ----- -1.679 -5.814 0.008 RESID 33 (S): 1.243 -0.213 -1.007 1.674 -1.400 0.145 RESID 34 (G): -4.528 ----- 0.138 -0.872 ----- -0.258 RESID 35 (K): -2.169 -0.257 0.978 0.998 2.347 0.215 RESID 36 (I): -5.454 0.143 1.334 -2.871 -2.953 -0.235 RESID 37 (I): -1.765 -0.311 -0.008 -0.621 -0.134 -0.332 RESID 38 (E): -2.119 -0.377 -2.136 1.042 1.654 -0.731 RESID 39 (Y): 0.070 0.843 2.091 -0.677 1.090 0.645 RESID 40 (S): -1.339 1.534 1.221 2.223 5.094 0.526 RESID 41 (V): -1.855 0.449 0.720 -0.920 1.482 0.100 RESID 42 (Y): -0.605 1.060 1.024 -2.957 3.010 0.682 RESID 43 (L): 2.115 0.501 1.334 -0.252 2.183 0.979 RESID 44 (A): -2.405 -0.618 1.042 0.468 -0.572 0.297 RESID 45 (I): -0.800 0.104 -0.293 0.694 2.385 0.296 RESID 46 (Q): -2.458 0.297 1.328 -1.764 1.869 -0.140 RESID 47 (S): -0.583 -0.169 1.380 -0.294 -0.158 0.070 RESID 48 (S): -2.671 0.179 ----- -1.052 0.583 -0.494 RESID 49 (Q): 1.675 -0.165 1.958 1.495 -0.424 0.961 RESID 50 (A): 1.639 0.308 2.494 0.205 1.131 -0.214 RESID 51 (S): -2.991 -0.444 2.031 -4.868 -2.498 -0.197 RESID 52 (G): -4.743 ----- 1.950 -0.043 ----- 0.135 RESID 53 (E): -0.346 -0.320 ----- 0.541 -1.602 -0.208 RESID 54 (P): ----- -0.093 0.382 1.181 -0.069 ----- RESID 55 (K): 1.775 0.438 1.737 -0.236 1.422 -0.332 RESID 56 (S): 1.461 0.440 0.493 1.062 1.039 -0.404 RESID 57 (S): 0.903 0.191 -0.340 -3.282 0.058 0.248 RESID 58 (T): 3.982 -0.188 ----- 1.125 -0.405 0.422 RESID 59 (P): ----- -0.210 1.681 -0.709 2.483 ----- RESID 60 (A): -5.212 -0.110 2.436 0.500 -0.979 0.414 RESID 61 (Q): -3.986 -0.021 0.861 0.348 0.464 -0.291 RESID 62 (L): 4.782 -0.517 -0.291 1.976 -0.409 0.088 RESID 63 (A): 2.881 -0.023 0.728 -0.505 -0.073 0.767 RESID 64 (F): -3.839 0.059 1.393 0.746 0.398 -0.121 RESID 65 (M): 0.556 0.124 ----- -1.200 2.289 -0.037 RESID 66 (R): 4.079 -0.025 1.614 0.731 3.700 -0.768 RESID 67 (V): 7.606 0.884 -0.458 -2.336 1.885 1.137 RESID 68 (Y): -2.249 0.522 -1.241 -1.165 6.511 -0.106 RESID 69 (C): 1.161 0.854 -0.238 -0.778 -1.143 -0.255 RESID 70 (G): 4.887 ----- ----- 2.108 ----- 0.885 RESID 71 (P): ----- 0.108 ----- ----- 0.507 ----- RESID 72 (S): -2.381 -0.017 ----- 1.616 -1.089 -0.342 RESID 73 (P): ----- -0.311 ----- -0.393 0.162 ----- RESID 74 (S): 0.823 0.252 ----- -0.017 2.036 -0.755 RESID 75 (C): 5.156 -0.572 -1.651 0.543 -2.027 -1.942 RESID 76 (L): -0.202 0.360 2.206 -0.995 1.313 -0.519 RESID 77 (V): -0.375 -0.135 0.756 0.126 -0.656 0.451 RESID 78 (Q): -1.318 -0.164 1.176 1.396 0.667 0.344 RESID 79 (S): -1.094 -0.071 1.088 0.403 -0.020 -0.355 RESID 80 (S): -1.527 -0.149 1.682 0.864 -0.037 -0.188 RESID 81 (S): -0.081 0.045 -0.671 0.816 -0.079 -0.357 RESID 82 (L): -5.316 -0.220 0.805 -0.501 -0.271 -0.047 RESID 83 (S): -1.925 0.043 -0.140 -0.184 0.342 -0.541 RESID 84 (N): -0.802 0.072 0.838 -0.218 0.847 -0.219 RESID 85 (A): -2.096 -0.079 1.160 0.992 0.345 0.214 RESID 86 (H): -5.116 -0.022 0.339 -1.165 -1.768 -0.088 RESID 87 (I): 0.414 -0.244 -0.873 1.604 -0.509 -0.218 RESID 88 (D): -3.211 -0.047 1.539 -1.532 1.280 0.023 RESID 89 (Y): -1.013 -0.394 1.136 0.756 -0.940 -0.099 RESID 90 (T): 0.099 -0.514 0.798 2.856 -0.576 -0.745 RESID 91 (T): -1.132 -0.276 0.211 -1.603 -1.198 -0.499 RESID 92 (K): 0.890 -0.170 ----- 0.674 -5.964 0.193 RESID 93 (P): ----- -0.381 1.287 0.548 1.156 ----- RESID 94 (A): -2.812 -0.161 0.086 0.609 0.326 0.457 RESID 95 (I): -0.380 -0.217 -0.460 -1.610 1.522 0.171 RESID 96 (I): 0.404 0.192 0.841 1.712 2.677 0.758 RESID 97 (F): -7.449 1.111 1.935 -1.531 1.458 -0.275 RESID 98 (R): -4.840 0.371 1.581 0.545 4.550 0.021 RESID 99 (I): -2.680 0.393 0.653 0.869 1.013 0.686 RESID 100 (A): -0.022 0.135 0.245 1.071 1.697 0.990 RESID 101 (A): 0.884 2.609 -2.756 -0.697 5.876 1.554 RESID 102 (R): -6.516 1.295 2.176 0.088 4.875 1.050 RESID 103 (N): 2.484 0.311 0.197 -0.033 -0.374 -0.115 RESID 104 (E): -4.611 -0.300 0.220 0.899 -0.510 1.141 RESID 105 (K): 0.283 -0.012 0.408 -0.128 0.223 -0.780 RESID 106 (G): -1.692 ----- -0.786 0.721 ----- 0.117 RESID 107 (Y): -4.131 0.585 3.440 1.621 3.967 -0.217 RESID 108 (G): -0.733 ----- ----- -0.556 ----- 0.100 RESID 109 (P): ----- ----- ----- -0.756 ----- ----- RESID 110 (A): ----- 0.324 1.851 -0.848 -1.717 ----- RESID 111 (T): -0.725 0.332 -0.619 -1.805 0.647 0.596 RESID 112 (Q): 0.226 0.859 0.262 -0.583 3.099 -0.033 RESID 113 (V): -2.515 0.217 -0.751 -1.012 2.008 0.507 RESID 114 (R): 1.647 -0.600 0.851 0.435 -1.585 -0.044 RESID 115 (W): 3.146 0.225 ----- -2.137 -2.006 1.202 RESID 116 (L): 2.847 -0.195 ----- 1.641 0.464 0.202 RESID 117 (Q): 7.194 -0.015 ----- 2.800 2.795 0.408 RESID 118 (E): -2.612 -0.584 ----- -2.340 0.344 0.006 RESID 119 (T): 4.640 -0.092 ----- -5.801 -0.607 0.058 DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 102 Average Difference: 0.855 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 105 Average Difference: -0.060 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 85 Average Difference: -0.559 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 5.739 ppm Count: 113 Average Difference: 0.592 +/- 5.733 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 105 Average Difference: -0.477 +/- 1.975 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 102 Average Difference: -0.084 +/- 0.526 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.720 -1.848 RESID 6 (F): HA 4.790 4.790 4.473 0.317 RESID 6 (F): CA 56.026 56.026 55.631 0.395 RESID 6 (F): CB 38.260 38.260 38.499 -0.239 RESID 6 (F): H 7.818 7.818 8.461 -0.643 RESID 7 (P): CA 4.186 4.186 63.467 -59.281 RESID 8 (G): N 101.657 101.657 107.596 -5.939 RESID 8 (G): CA 44.176 44.176 44.802 -0.626 RESID 8 (G): H 7.927 7.927 7.648 0.279 RESID 9 (A): N 120.767 120.767 124.667 -3.900 RESID 9 (A): HA 4.865 4.865 4.841 0.024 RESID 9 (A): CA 50.198 50.198 50.068 0.131 RESID 9 (A): CB 18.937 18.937 20.520 -1.583 RESID 9 (A): H 8.235 8.235 8.366 -0.131 RESID 10 (P): HA 4.357 4.357 4.549 -0.192 RESID 10 (P): CA 63.312 63.312 62.877 0.436 RESID 10 (P): CB 32.811 32.811 31.866 0.945 RESID 11 (C): N 114.905 114.905 121.060 -6.155 RESID 11 (C): HA 4.938 4.938 4.678 0.260 RESID 11 (C): C 172.706 172.706 174.745 -2.039 RESID 11 (C): CA 56.838 56.838 57.445 -0.607 RESID 11 (C): CB 32.139 32.139 31.325 0.814 RESID 11 (C): H 8.084 8.084 8.307 -0.223 RESID 12 (A): N 120.844 120.844 121.889 -1.045 RESID 12 (A): HA 3.927 3.927 4.016 -0.089 RESID 12 (A): C 176.005 176.005 177.317 -1.312 RESID 12 (A): CA 52.764 52.764 53.164 -0.400 RESID 12 (A): CB 17.596 17.596 17.699 -0.103 RESID 12 (A): H 8.535 8.535 8.742 -0.207 RESID 13 (I): N 116.800 116.800 118.463 -1.663 RESID 13 (I): HA 4.453 4.453 3.920 0.533 RESID 13 (I): C 177.506 177.506 176.503 1.003 RESID 13 (I): CA 62.335 62.335 62.898 -0.563 RESID 13 (I): CB 37.868 37.868 38.359 -0.491 RESID 13 (I): H 7.802 7.802 7.990 -0.188 RESID 14 (K): N 129.030 129.030 126.209 2.821 RESID 14 (K): HA 4.597 4.597 4.651 -0.054 RESID 14 (K): C 175.508 175.508 174.779 0.729 RESID 14 (K): CA 55.552 55.552 54.531 1.021 RESID 14 (K): CB 35.288 35.288 35.212 0.076 RESID 14 (K): H 9.249 9.249 8.360 0.889 RESID 15 (I): N 121.333 121.333 120.954 0.379 RESID 15 (I): HA 4.584 4.584 4.801 -0.217 RESID 15 (I): C 175.983 175.983 175.495 0.488 RESID 15 (I): CA 60.808 60.808 60.294 0.514 RESID 15 (I): CB 40.620 40.620 40.923 -0.303 RESID 15 (I): H 8.231 8.231 8.368 -0.137 RESID 16 (S): N 120.251 120.251 121.099 -0.848 RESID 16 (S): HA 4.933 4.933 5.027 -0.094 RESID 16 (S): C 173.725 173.725 172.746 0.979 RESID 16 (S): CA 56.656 56.656 56.672 -0.016 RESID 16 (S): CB 65.750 65.750 65.436 0.314 RESID 16 (S): H 8.694 8.694 8.382 0.312 RESID 17 (K): N 124.155 124.155 120.562 3.593 RESID 17 (K): HA 4.660 4.660 4.880 -0.220 RESID 17 (K): C 175.815 175.815 175.767 0.048 RESID 17 (K): CA 57.275 57.275 55.699 1.576 RESID 17 (K): CB 34.566 34.566 35.604 -1.038 RESID 17 (K): H 8.985 8.985 8.490 0.495 RESID 18 (S): N 121.663 121.663 117.762 3.901 RESID 18 (S): HA 5.076 5.076 4.867 0.209 RESID 18 (S): CA 56.676 56.676 56.712 -0.036 RESID 18 (S): CB 64.993 64.993 65.059 -0.066 RESID 18 (S): H 8.555 8.555 8.312 0.243 RESID 19 (P): HA 4.334 4.334 4.435 -0.101 RESID 19 (P): C 177.406 177.406 176.322 1.084 RESID 19 (P): CA 65.489 65.489 64.981 0.508 RESID 19 (P): CB 32.065 32.065 32.272 -0.207 RESID 20 (D): N 110.573 110.573 116.989 -6.416 RESID 20 (D): HA 4.679 4.679 4.597 0.082 RESID 20 (D): C 176.667 176.667 176.708 -0.041 RESID 20 (D): CA 53.558 53.558 54.961 -1.403 RESID 20 (D): CB 41.423 41.423 41.826 -0.403 RESID 20 (D): H 8.019 8.019 8.343 -0.324 RESID 21 (G): N 107.592 107.592 104.415 3.177 RESID 21 (G): C 172.365 172.365 171.777 0.588 RESID 21 (G): CA 45.730 45.730 44.502 1.228 RESID 21 (G): H 7.623 7.623 7.579 0.044 RESID 22 (A): N 123.764 123.764 120.607 3.157 RESID 22 (A): HA 4.787 4.787 4.905 -0.118 RESID 22 (A): C 175.801 175.801 175.730 0.071 RESID 22 (A): CA 50.779 50.779 50.347 0.432 RESID 22 (A): CB 21.134 21.134 21.679 -0.545 RESID 22 (A): H 8.704 8.704 7.943 0.761 RESID 23 (H): N 120.666 120.666 122.946 -2.280 RESID 23 (H): HA 4.981 4.981 4.611 0.370 RESID 23 (H): C 174.199 174.199 174.472 -0.273 RESID 23 (H): CA 54.267 54.267 55.444 -1.177 RESID 23 (H): CB 29.989 29.989 29.713 0.276 RESID 23 (H): H 9.088 9.088 8.212 0.876 RESID 24 (L): N 127.467 127.467 128.039 -0.572 RESID 24 (L): HA 5.180 5.180 4.593 0.587 RESID 24 (L): C 176.430 176.430 175.136 1.294 RESID 24 (L): CA 55.528 55.528 53.060 2.468 RESID 24 (L): CB 44.957 44.957 42.192 2.765 RESID 24 (L): H 8.702 8.702 7.906 0.796 RESID 25 (T): N 111.459 111.459 113.806 -2.347 RESID 25 (T): HA 4.186 4.186 3.777 0.409 RESID 25 (T): C 172.720 172.720 171.651 1.069 RESID 25 (T): CA 60.798 60.798 59.890 0.908 RESID 25 (T): CB 72.021 72.021 71.463 0.558 RESID 25 (T): H 8.643 8.643 7.679 0.964 RESID 26 (W): N 117.073 117.073 119.890 -2.817 RESID 26 (W): HA 5.033 5.033 4.886 0.147 RESID 26 (W): C 173.425 173.425 175.473 -2.048 RESID 26 (W): CA 56.687 56.687 56.257 0.430 RESID 26 (W): CB 30.157 30.157 32.231 -2.074 RESID 26 (W): H 7.301 7.301 7.996 -0.695 RESID 27 (E): N 115.563 115.563 120.801 -5.238 RESID 27 (E): HA 4.822 4.822 4.881 -0.059 RESID 27 (E): CA 52.889 52.889 54.484 -1.595 RESID 27 (E): CB 30.830 30.830 30.379 0.451 RESID 27 (E): H 8.753 8.753 8.382 0.371 RESID 28 (P): HA 4.339 4.339 4.424 -0.085 RESID 28 (P): CA 65.547 65.547 61.330 4.218 RESID 28 (P): CB 32.141 32.141 30.639 1.502 RESID 29 (P): HA 4.285 4.285 4.530 -0.245 RESID 29 (P): CA 61.980 61.980 63.469 -1.489 RESID 29 (P): CB 32.884 32.884 31.660 1.224 RESID 30 (S): N 110.838 110.838 121.060 -10.222 RESID 30 (S): HA 3.910 3.910 4.636 -0.726 RESID 30 (S): CA 56.967 56.967 59.523 -2.556 RESID 30 (S): CB 64.771 64.771 63.834 0.937 RESID 30 (S): H 8.317 8.317 8.906 -0.589 RESID 31 (V): N 114.209 114.209 119.536 -5.327 RESID 31 (V): HA 4.208 4.208 4.122 0.086 RESID 31 (V): CA 61.780 61.780 63.557 -1.777 RESID 31 (V): CB 32.771 32.771 32.579 0.192 RESID 31 (V): H 8.320 8.320 7.840 0.480 RESID 32 (T): N 119.600 119.600 112.965 6.635 RESID 32 (T): HA 4.179 4.179 4.493 -0.314 RESID 32 (T): CA 60.465 60.465 60.351 0.114 RESID 32 (T): CB 63.211 63.211 70.038 -6.827 RESID 32 (T): H 7.828 7.828 7.785 0.043 RESID 33 (S): N 115.967 115.967 118.397 -2.430 RESID 33 (S): HA 4.179 4.179 4.416 -0.237 RESID 33 (S): C 174.332 174.332 175.401 -1.069 RESID 33 (S): CA 60.428 60.428 59.513 0.915 RESID 33 (S): CB 62.209 62.209 63.450 -1.241 RESID 33 (S): H 8.292 8.292 8.505 -0.213 RESID 34 (G): N 106.879 106.879 109.666 -2.787 RESID 34 (G): C 173.709 173.709 173.507 0.202 RESID 34 (G): CA 44.371 44.371 44.797 -0.426 RESID 34 (G): H 7.848 7.848 8.246 -0.398 RESID 35 (K): N 122.205 122.205 120.696 1.509 RESID 35 (K): HA 4.310 4.310 4.498 -0.188 RESID 35 (K): C 176.262 176.262 175.562 0.700 RESID 35 (K): CA 55.671 55.671 54.894 0.777 RESID 35 (K): CB 34.247 34.247 32.633 1.614 RESID 35 (K): H 8.628 8.628 8.375 0.253 RESID 36 (I): N 120.178 120.178 122.780 -2.602 RESID 36 (I): HA 4.121 4.121 4.001 0.120 RESID 36 (I): C 177.751 177.751 177.084 0.667 RESID 36 (I): CA 58.921 58.921 62.709 -3.788 RESID 36 (I): CB 35.312 35.312 38.651 -3.339 RESID 36 (I): H 8.344 8.344 8.508 -0.164 RESID 37 (I): N 122.285 122.285 121.292 0.993 RESID 37 (I): HA 4.217 4.217 4.562 -0.345 RESID 37 (I): C 176.085 176.085 175.967 0.118 RESID 37 (I): CA 60.942 60.942 61.478 -0.536 RESID 37 (I): CB 39.799 39.799 40.328 -0.529 RESID 37 (I): H 8.460 8.460 9.066 -0.606 RESID 38 (E): N 116.489 116.489 118.610 -2.121 RESID 38 (E): HA 4.169 4.169 4.600 -0.431 RESID 38 (E): C 171.864 171.864 174.002 -2.138 RESID 38 (E): CA 55.976 55.976 55.642 0.334 RESID 38 (E): CB 34.480 34.480 32.560 1.920 RESID 38 (E): H 7.143 7.143 7.704 -0.561 RESID 39 (Y): N 118.418 118.418 117.214 1.204 RESID 39 (Y): HA 5.695 5.695 5.118 0.577 RESID 39 (Y): C 176.190 176.190 174.955 1.235 RESID 39 (Y): CA 56.911 56.911 57.542 -0.631 RESID 39 (Y): CB 43.736 43.736 42.622 1.114 RESID 39 (Y): H 8.860 8.860 8.617 0.243 RESID 40 (S): N 111.613 111.613 112.628 -1.015 RESID 40 (S): HA 5.497 5.497 4.813 0.684 RESID 40 (S): C 172.888 172.888 172.142 0.746 RESID 40 (S): CA 58.729 58.729 56.350 2.379 RESID 40 (S): CB 69.596 69.596 66.611 2.985 RESID 40 (S): H 8.705 8.705 8.747 -0.042 RESID 41 (V): N 119.202 119.202 120.684 -1.482 RESID 41 (V): HA 4.836 4.836 4.571 0.265 RESID 41 (V): C 175.106 175.106 174.418 0.688 RESID 41 (V): CA 60.666 60.666 61.324 -0.658 RESID 41 (V): CB 34.691 34.691 35.100 -0.409 RESID 41 (V): H 8.428 8.428 8.621 -0.193 RESID 42 (Y): N 124.792 124.792 124.500 0.292 RESID 42 (Y): HA 5.496 5.496 5.475 0.021 RESID 42 (Y): C 174.659 174.659 174.477 0.182 RESID 42 (Y): CA 55.760 55.760 55.242 0.518 RESID 42 (Y): CB 42.396 42.396 40.921 1.475 RESID 42 (Y): H 9.773 9.773 8.814 0.959 RESID 43 (L): N 123.210 123.210 122.991 0.219 RESID 43 (L): HA 5.253 5.253 4.681 0.572 RESID 43 (L): C 176.296 176.296 175.033 1.263 RESID 43 (L): CA 53.346 53.346 52.473 0.873 RESID 43 (L): CB 48.549 48.549 46.791 1.758 RESID 43 (L): H 9.368 9.368 8.861 0.507 RESID 44 (A): N 127.556 127.556 128.785 -1.229 RESID 44 (A): HA 4.324 4.324 4.765 -0.441 RESID 44 (A): C 178.318 178.318 176.514 1.804 RESID 44 (A): CA 51.744 51.744 52.075 -0.331 RESID 44 (A): CB 18.649 18.649 19.540 -0.891 RESID 44 (A): H 8.366 8.366 8.176 0.190 RESID 45 (I): N 119.672 119.672 119.207 0.465 RESID 45 (I): HA 4.743 4.743 5.068 -0.325 RESID 45 (I): C 175.937 175.937 174.658 1.279 RESID 45 (I): CA 60.120 60.120 58.227 1.893 RESID 45 (I): CB 41.789 41.789 41.770 0.019 RESID 45 (I): H 8.599 8.599 8.003 0.596 RESID 46 (Q): N 120.248 120.248 121.638 -1.390 RESID 46 (Q): HA 4.407 4.407 4.224 0.183 RESID 46 (Q): C 176.355 176.355 174.869 1.486 RESID 46 (Q): CA 55.814 55.814 55.968 -0.154 RESID 46 (Q): CB 29.840 29.840 27.768 2.072 RESID 46 (Q): H 8.207 8.207 8.240 -0.033 RESID 47 (S): N 117.541 117.541 118.397 -0.856 RESID 47 (S): HA 4.445 4.445 4.686 -0.241 RESID 47 (S): C 175.100 175.100 172.737 2.363 RESID 47 (S): CA 57.957 57.957 57.812 0.145 RESID 47 (S): CB 64.188 64.188 64.707 -0.519 RESID 47 (S): H 8.316 8.316 8.287 0.029 RESID 48 (S): N 116.421 116.421 115.680 0.741 RESID 48 (S): HA 4.446 4.446 4.597 -0.151 RESID 48 (S): CA 58.395 58.395 57.738 0.657 RESID 48 (S): CB 63.932 63.932 64.210 -0.278 RESID 48 (S): H 8.096 8.096 8.340 -0.244 RESID 49 (Q): N 120.755 120.755 119.348 1.407 RESID 49 (Q): HA 4.311 4.311 4.050 0.261 RESID 49 (Q): C 176.420 176.420 173.904 2.516 RESID 49 (Q): CA 55.842 55.842 56.826 -0.984 RESID 49 (Q): CB 29.751 29.751 27.537 2.215 RESID 49 (Q): H 8.308 8.308 8.508 -0.200 RESID 50 (A): N 124.199 124.199 125.099 -0.900 RESID 50 (A): HA 4.312 4.312 4.551 -0.239 RESID 50 (A): C 178.375 178.375 175.310 3.065 RESID 50 (A): CA 52.620 52.620 51.707 0.913 RESID 50 (A): CB 19.453 19.453 21.319 -1.865 RESID 50 (A): H 8.219 8.219 8.203 0.016 RESID 51 (S): N 113.652 113.652 113.428 0.224 RESID 51 (S): HA 4.307 4.307 4.561 -0.254 RESID 51 (S): C 175.739 175.739 173.356 2.383 RESID 51 (S): CA 52.695 52.695 58.386 -5.691 RESID 51 (S): CB 62.104 62.104 65.044 -2.940 RESID 51 (S): H 8.148 8.148 8.099 0.049 RESID 52 (G): N 109.442 109.442 109.150 0.292 RESID 52 (G): C 174.511 174.511 173.249 1.262 RESID 52 (G): CA 45.398 45.398 45.832 -0.434 RESID 52 (G): H 8.267 8.267 8.675 -0.408 RESID 53 (E): N 120.137 120.137 121.511 -1.374 RESID 53 (E): HA 4.553 4.553 4.828 -0.275 RESID 53 (E): CA 54.055 54.055 53.743 0.312 RESID 53 (E): CB 29.844 29.844 29.344 0.500 RESID 53 (E): H 7.951 7.951 8.063 -0.112 RESID 54 (P): HA 4.365 4.365 4.436 -0.071 RESID 54 (P): C 177.830 177.830 176.460 1.370 RESID 54 (P): CA 63.710 63.710 62.637 1.073 RESID 54 (P): CB 32.712 32.712 32.179 0.533 RESID 55 (K): N 119.406 119.406 117.428 1.978 RESID 55 (K): HA 4.265 4.265 4.022 0.243 RESID 55 (K): C 177.347 177.347 177.249 0.098 RESID 55 (K): CA 56.697 56.697 57.411 -0.714 RESID 55 (K): CB 33.246 33.246 32.077 1.169 RESID 55 (K): H 8.315 8.315 8.685 -0.370 RESID 56 (S): N 114.624 114.624 113.051 1.573 RESID 56 (S): HA 4.564 4.564 3.969 0.595 RESID 56 (S): C 175.285 175.285 175.406 -0.121 RESID 56 (S): CA 60.090 60.090 61.154 -1.064 RESID 56 (S): CB 63.305 63.305 62.203 1.102 RESID 56 (S): H 8.090 8.090 8.437 -0.347 RESID 57 (S): N 116.016 116.016 116.134 -0.118 RESID 57 (S): HA 4.455 4.455 4.108 0.347 RESID 57 (S): C 174.988 174.988 173.962 1.026 RESID 57 (S): CA 58.332 58.332 60.558 -2.226 RESID 57 (S): CB 63.876 63.876 62.835 1.041 RESID 57 (S): H 8.224 8.224 8.514 -0.290 RESID 58 (T): N 116.090 116.090 114.874 1.216 RESID 58 (T): HA 4.602 4.602 4.668 -0.066 RESID 58 (T): CA 59.935 59.935 60.742 -0.807 RESID 58 (T): CB 69.773 69.773 70.633 -0.860 RESID 58 (T): H 7.939 7.939 7.885 0.054 RESID 59 (P): HA 4.281 4.281 4.496 -0.215 RESID 59 (P): C 177.272 177.272 175.981 1.291 RESID 59 (P): CA 62.076 62.076 62.089 -0.013 RESID 59 (P): CB 32.778 32.778 30.492 2.286 RESID 60 (A): N 122.319 122.319 126.059 -3.740 RESID 60 (A): HA 4.219 4.219 4.021 0.198 RESID 60 (A): C 178.277 178.277 178.331 -0.054 RESID 60 (A): CA 52.500 52.500 52.686 -0.186 RESID 60 (A): CB 19.459 19.459 17.854 1.605 RESID 60 (A): H 8.156 8.156 8.277 -0.121 RESID 61 (Q): N 117.680 117.680 122.565 -4.885 RESID 61 (Q): HA 4.278 4.278 4.196 0.082 RESID 61 (Q): C 176.148 176.148 175.104 1.044 RESID 61 (Q): CA 55.525 55.525 56.050 -0.525 RESID 61 (Q): CB 30.044 30.044 27.835 2.209 RESID 61 (Q): H 8.016 8.016 8.715 -0.699 RESID 62 (L): N 121.805 121.805 118.140 3.665 RESID 62 (L): HA 4.129 4.129 4.397 -0.268 RESID 62 (L): C 176.202 176.202 174.689 1.513 RESID 62 (L): CA 54.574 54.574 52.898 1.676 RESID 62 (L): CB 43.290 43.290 44.424 -1.134 RESID 62 (L): H 7.968 7.968 7.420 0.548 RESID 63 (A): N 124.947 124.947 123.900 1.047 RESID 63 (A): HA 4.496 4.496 4.506 -0.010 RESID 63 (A): C 176.252 176.252 175.851 0.401 RESID 63 (A): CA 50.798 50.798 51.029 -0.231 RESID 63 (A): CB 20.646 20.646 19.922 0.725 RESID 63 (A): H 8.434 8.434 8.043 0.391 RESID 64 (F): N 117.099 117.099 121.485 -4.386 RESID 64 (F): HA 5.084 5.084 5.206 -0.122 RESID 64 (F): C 176.403 176.403 174.795 1.608 RESID 64 (F): CA 57.733 57.733 55.342 2.391 RESID 64 (F): CB 42.810 42.810 43.273 -0.462 RESID 64 (F): H 8.446 8.446 8.352 0.094 RESID 65 (M): N 120.470 120.470 121.142 -0.672 RESID 65 (M): HA 4.902 4.902 4.856 0.046 RESID 65 (M): CA 53.984 53.984 54.300 -0.316 RESID 65 (M): CB 36.825 36.825 36.356 0.469 RESID 65 (M): H 9.050 9.050 9.164 -0.114 RESID 66 (R): N 120.685 120.685 129.539 -8.854 RESID 66 (R): HA 4.143 4.143 4.745 -0.602 RESID 66 (R): C 176.916 176.916 176.168 0.748 RESID 66 (R): CA 57.962 57.962 56.642 1.320 RESID 66 (R): CB 31.072 31.072 28.849 2.223 RESID 66 (R): H 7.540 7.540 8.863 -1.323 RESID 67 (V): N 117.677 117.677 119.673 -1.996 RESID 67 (V): HA 4.714 4.714 3.960 0.754 RESID 67 (V): C 175.777 175.777 176.509 -0.732 RESID 67 (V): CA 60.919 60.919 64.520 -3.601 RESID 67 (V): CB 33.414 33.414 32.029 1.385 RESID 67 (V): H 8.859 8.859 8.065 0.794 RESID 68 (Y): N 120.707 120.707 122.759 -2.052 RESID 68 (Y): HA 4.777 4.777 4.400 0.377 RESID 68 (Y): C 173.712 173.712 174.066 -0.354 RESID 68 (Y): CA 58.305 58.305 59.500 -1.195 RESID 68 (Y): CB 43.056 43.056 36.611 6.445 RESID 68 (Y): H 7.539 7.539 7.670 -0.131 RESID 69 (C): N 127.927 127.927 124.563 3.364 RESID 69 (C): HA 5.069 5.069 4.593 0.476 RESID 69 (C): C 174.094 174.094 173.086 1.008 RESID 69 (C): CA 57.190 57.190 58.895 -1.705 RESID 69 (C): CB 27.990 27.990 27.593 0.397 RESID 69 (C): H 7.601 7.601 8.280 -0.679 RESID 70 (G): N 114.822 114.822 111.733 3.089 RESID 70 (G): CA 46.146 46.146 44.873 1.273 RESID 70 (G): H 8.336 8.336 7.499 0.837 RESID 71 (P): HA 4.548 4.548 4.444 0.104 RESID 71 (P): CB 32.664 32.664 32.301 0.363 RESID 72 (S): N 112.451 112.451 117.800 -5.349 RESID 72 (S): HA 4.850 4.850 4.373 0.477 RESID 72 (S): CA 56.874 56.874 57.538 -0.664 RESID 72 (S): CB 63.248 63.248 63.125 0.123 RESID 72 (S): H 7.327 7.327 7.731 -0.404 RESID 73 (P): HA 4.193 4.193 4.489 -0.296 RESID 73 (P): CA 63.555 63.555 63.386 0.169 RESID 73 (P): CB 32.236 32.236 31.337 0.899 RESID 74 (S): N 111.450 111.450 117.454 -6.004 RESID 74 (S): HA 3.907 3.907 4.317 -0.410 RESID 74 (S): CA 56.710 56.710 60.825 -4.115 RESID 74 (S): CB 64.647 64.647 62.047 2.600 RESID 74 (S): H 6.909 6.909 8.692 -1.783 RESID 75 (C): N 124.103 124.103 119.624 4.479 RESID 75 (C): HA 3.559 3.559 4.609 -1.050 RESID 75 (C): C 171.568 171.568 173.209 -1.641 RESID 75 (C): CA 62.200 62.200 58.704 3.496 RESID 75 (C): CB 26.251 26.251 31.237 -4.986 RESID 75 (C): H 6.017 6.017 8.066 -2.049 RESID 76 (L): N 121.191 121.191 126.871 -5.680 RESID 76 (L): HA 4.823 4.823 4.566 0.257 RESID 76 (L): C 176.786 176.786 175.195 1.591 RESID 76 (L): CA 53.365 53.365 53.967 -0.602 RESID 76 (L): CB 44.226 44.226 42.539 1.687 RESID 76 (L): H 8.015 8.015 8.452 -0.437 RESID 77 (V): N 126.347 126.347 127.724 -1.377 RESID 77 (V): HA 4.252 4.252 4.239 0.013 RESID 77 (V): C 175.529 175.529 174.830 0.699 RESID 77 (V): CA 61.651 61.651 61.564 0.087 RESID 77 (V): CB 32.676 32.676 33.071 -0.395 RESID 77 (V): H 9.084 9.084 7.978 1.106 RESID 78 (Q): N 124.566 124.566 128.233 -3.667 RESID 78 (Q): HA 4.515 4.515 4.293 0.222 RESID 78 (Q): C 178.805 178.805 177.875 0.930 RESID 78 (Q): CA 56.916 56.916 57.133 -0.217 RESID 78 (Q): CB 30.398 30.398 29.436 0.962 RESID 78 (Q): H 8.908 8.908 8.877 0.031 RESID 79 (S): N 116.974 116.974 120.706 -3.732 RESID 79 (S): HA 4.087 4.087 4.133 -0.046 RESID 79 (S): C 177.179 177.179 176.075 1.104 RESID 79 (S): CA 62.454 62.454 62.531 -0.077 RESID 79 (S): CB 62.787 62.787 62.944 -0.157 RESID 79 (S): H 8.458 8.458 8.776 -0.318 RESID 80 (S): N 114.734 114.734 116.477 -1.743 RESID 80 (S): HA 4.211 4.211 4.263 -0.052 RESID 80 (S): C 177.853 177.853 175.962 1.891 RESID 80 (S): CA 61.190 61.190 60.585 0.605 RESID 80 (S): CB 62.358 62.358 62.610 -0.252 RESID 80 (S): H 8.537 8.537 8.344 0.194 RESID 81 (S): N 117.137 117.137 116.654 0.483 RESID 81 (S): HA 4.455 4.455 4.343 0.112 RESID 81 (S): C 175.702 175.702 176.715 -1.013 RESID 81 (S): CA 61.433 61.433 60.481 0.952 RESID 81 (S): CB 63.130 63.130 63.361 -0.231 RESID 81 (S): H 7.514 7.514 7.802 -0.288 RESID 82 (L): N 117.548 117.548 121.915 -4.367 RESID 82 (L): HA 4.033 4.033 4.084 -0.051 RESID 82 (L): C 179.445 179.445 179.075 0.370 RESID 82 (L): CA 56.702 56.702 57.625 -0.923 RESID 82 (L): CB 41.788 41.788 41.608 0.180 RESID 82 (L): H 7.629 7.629 7.464 0.165 RESID 83 (S): N 113.258 113.258 115.264 -2.006 RESID 83 (S): HA 4.214 4.214 4.245 -0.031 RESID 83 (S): C 175.256 175.256 175.459 -0.203 RESID 83 (S): CA 61.192 61.192 60.775 0.417 RESID 83 (S): CB 63.544 63.544 62.910 0.634 RESID 83 (S): H 7.805 7.805 8.351 -0.546 RESID 84 (N): N 116.565 116.565 117.904 -1.339 RESID 84 (N): HA 4.922 4.922 4.914 0.008 RESID 84 (N): C 175.063 175.063 173.758 1.305 RESID 84 (N): CA 52.672 52.672 53.094 -0.422 RESID 84 (N): CB 39.691 39.691 40.350 -0.659 RESID 84 (N): H 7.612 7.612 7.660 -0.048 RESID 85 (A): N 119.819 119.819 122.888 -3.069 RESID 85 (A): HA 4.249 4.249 4.536 -0.287 RESID 85 (A): C 178.113 178.113 176.822 1.291 RESID 85 (A): CA 53.065 53.065 52.653 0.412 RESID 85 (A): CB 19.820 19.820 19.626 0.194 RESID 85 (A): H 7.558 7.558 7.625 -0.067 RESID 86 (H): N 118.388 118.388 120.438 -2.050 RESID 86 (H): HA 4.405 4.405 4.745 -0.340 RESID 86 (H): C 175.333 175.333 173.410 1.923 RESID 86 (H): CA 55.619 55.619 54.416 1.203 RESID 86 (H): CB 29.198 29.198 33.261 -4.064 RESID 86 (H): H 8.280 8.280 8.669 -0.389 RESID 87 (I): N 126.618 126.618 121.498 5.120 RESID 87 (I): HA 4.055 4.055 4.253 -0.198 RESID 87 (I): C 174.718 174.718 175.725 -1.007 RESID 87 (I): CA 59.427 59.427 58.850 0.577 RESID 87 (I): CB 37.442 37.442 38.974 -1.532 RESID 87 (I): H 7.873 7.873 8.005 -0.132 RESID 88 (D): N 124.684 124.684 126.909 -2.225 RESID 88 (D): HA 4.512 4.512 4.703 -0.191 RESID 88 (D): C 176.506 176.506 176.299 0.207 RESID 88 (D): CA 53.237 53.237 52.493 0.744 RESID 88 (D): CB 43.761 43.761 39.765 3.996 RESID 88 (D): H 8.572 8.572 8.846 -0.274 RESID 89 (Y): N 122.959 122.959 119.011 3.948 RESID 89 (Y): HA 4.379 4.379 4.395 -0.016 RESID 89 (Y): C 176.631 176.631 176.862 -0.231 RESID 89 (Y): CA 58.629 58.629 59.189 -0.560 RESID 89 (Y): CB 38.462 38.462 37.528 0.934 RESID 89 (Y): H 8.533 8.533 7.472 1.061 RESID 90 (T): N 115.232 115.232 110.708 4.524 RESID 90 (T): HA 3.974 3.974 4.152 -0.178 RESID 90 (T): C 176.298 176.298 175.091 1.207 RESID 90 (T): CA 65.610 65.610 64.154 1.456 RESID 90 (T): CB 68.758 68.758 68.820 -0.062 RESID 90 (T): H 8.024 8.024 8.252 -0.228 RESID 91 (T): N 112.253 112.253 115.067 -2.814 RESID 91 (T): HA 4.290 4.290 4.488 -0.198 RESID 91 (T): C 174.644 174.644 173.873 0.771 RESID 91 (T): CA 61.288 61.288 63.114 -1.826 RESID 91 (T): CB 69.418 69.418 70.946 -1.528 RESID 91 (T): H 8.013 8.013 8.079 -0.066 RESID 92 (K): N 121.833 121.833 120.170 1.663 RESID 92 (K): HA 4.459 4.459 4.833 -0.374 RESID 92 (K): CA 54.432 54.432 53.802 0.630 RESID 92 (K): CB 29.423 29.423 35.483 -6.060 RESID 92 (K): H 7.883 7.883 8.078 -0.195 RESID 93 (P): HA 4.211 4.211 4.373 -0.163 RESID 93 (P): C 176.775 176.775 174.911 1.864 RESID 93 (P): CA 63.385 63.385 63.472 -0.087 RESID 93 (P): CB 32.214 32.214 30.341 1.873 RESID 94 (A): N 122.487 122.487 125.264 -2.777 RESID 94 (A): HA 4.865 4.865 5.280 -0.415 RESID 94 (A): C 175.790 175.790 176.583 -0.793 RESID 94 (A): CA 51.011 51.011 50.669 0.343 RESID 94 (A): CB 22.840 22.840 23.012 -0.172 RESID 94 (A): H 8.072 8.072 7.709 0.363 RESID 95 (I): N 120.526 120.526 122.653 -2.127 RESID 95 (I): HA 4.291 4.291 4.255 0.036 RESID 95 (I): C 175.063 175.063 175.456 -0.393 RESID 95 (I): CA 60.430 60.430 62.451 -2.021 RESID 95 (I): CB 40.656 40.656 39.170 1.486 RESID 95 (I): H 8.099 8.099 8.859 -0.760 RESID 96 (I): N 126.053 126.053 114.815 11.238 RESID 96 (I): HA 4.954 4.954 3.888 1.066 RESID 96 (I): C 175.609 175.609 174.565 1.044 RESID 96 (I): CA 60.290 60.290 62.263 -1.973 RESID 96 (I): CB 39.899 39.899 37.046 2.853 RESID 96 (I): H 9.393 9.393 7.617 1.776 RESID 97 (F): N 120.455 120.455 121.426 -0.971 RESID 97 (F): HA 6.017 6.017 5.109 0.908 RESID 97 (F): C 177.044 177.044 174.948 2.096 RESID 97 (F): CA 55.769 55.769 56.738 -0.969 RESID 97 (F): CB 43.686 43.686 43.074 0.612 RESID 97 (F): H 8.626 8.626 8.055 0.571 RESID 98 (R): N 117.253 117.253 122.084 -4.831 RESID 98 (R): HA 5.441 5.441 4.674 0.767 RESID 98 (R): C 176.125 176.125 174.536 1.589 RESID 98 (R): CA 54.963 54.963 54.588 0.375 RESID 98 (R): CB 35.621 35.621 30.596 5.025 RESID 98 (R): H 9.041 9.041 8.855 0.186 RESID 99 (I): N 120.894 120.894 125.276 -4.382 RESID 99 (I): HA 5.019 5.019 4.607 0.412 RESID 99 (I): C 174.486 174.486 173.997 0.489 RESID 99 (I): CA 60.934 60.934 60.347 0.587 RESID 99 (I): CB 41.415 41.415 40.053 1.362 RESID 99 (I): H 8.499 8.499 7.762 0.737 RESID 100 (A): N 127.368 127.368 128.284 -0.916 RESID 100 (A): HA 4.888 4.888 4.600 0.288 RESID 100 (A): C 175.044 175.044 174.679 0.365 RESID 100 (A): CA 51.356 51.356 50.217 1.139 RESID 100 (A): CB 24.590 24.590 22.410 2.180 RESID 100 (A): H 8.779 8.779 8.273 0.506 RESID 101 (A): N 123.472 123.472 122.483 0.989 RESID 101 (A): HA 5.118 5.118 2.980 2.138 RESID 101 (A): C 174.314 174.314 177.196 -2.882 RESID 101 (A): CA 50.568 50.568 50.539 0.029 RESID 101 (A): CB 24.621 24.621 18.671 5.950 RESID 101 (A): H 9.955 9.955 7.985 1.970 RESID 102 (R): N 119.295 119.295 124.897 -5.602 RESID 102 (R): HA 4.591 4.591 4.378 0.213 RESID 102 (R): C 176.649 176.649 175.231 1.418 RESID 102 (R): CA 54.071 54.071 56.381 -2.310 RESID 102 (R): CB 33.170 33.170 30.398 2.772 RESID 102 (R): H 8.474 8.474 7.957 0.517 RESID 103 (N): N 124.198 124.198 121.906 2.292 RESID 103 (N): HA 5.454 5.454 5.334 0.120 RESID 103 (N): C 176.327 176.327 175.596 0.731 RESID 103 (N): CA 51.304 51.304 51.028 0.276 RESID 103 (N): CB 39.659 39.659 40.704 -1.045 RESID 103 (N): H 7.816 7.816 8.176 -0.360 RESID 104 (E): N 115.270 115.270 119.160 -3.890 RESID 104 (E): HA 3.853 3.853 4.159 -0.306 RESID 104 (E): C 177.716 177.716 177.729 -0.013 RESID 104 (E): CA 59.905 59.905 58.765 1.140 RESID 104 (E): CB 29.164 29.164 29.715 -0.551 RESID 104 (E): H 9.416 9.416 8.354 1.062 RESID 105 (K): N 116.576 116.576 117.214 -0.638 RESID 105 (K): HA 4.262 4.262 4.280 -0.018 RESID 105 (K): C 177.667 177.667 177.078 0.589 RESID 105 (K): CA 57.055 57.055 56.586 0.469 RESID 105 (K): CB 33.051 33.051 32.550 0.500 RESID 105 (K): H 7.737 7.737 8.110 -0.373 RESID 106 (G): N 104.067 104.067 107.323 -3.256 RESID 106 (G): C 172.796 172.796 173.904 -1.108 RESID 106 (G): CA 45.916 45.916 44.618 1.298 RESID 106 (G): H 7.906 7.906 8.191 -0.285 RESID 107 (Y): N 117.296 117.296 123.137 -5.841 RESID 107 (Y): HA 4.749 4.749 4.394 0.355 RESID 107 (Y): C 178.772 178.772 176.301 2.471 RESID 107 (Y): CA 59.800 59.800 58.467 1.333 RESID 107 (Y): CB 40.566 40.566 36.014 4.552 RESID 107 (Y): H 8.378 8.378 9.010 -0.632 RESID 108 (G): N 107.379 107.379 111.550 -4.171 RESID 108 (G): CA 44.262 44.262 44.606 -0.344 RESID 108 (G): H 8.651 8.651 7.929 0.722 RESID 109 (P): CA 61.945 61.945 62.360 -0.415 RESID 110 (A): HA 4.871 4.871 4.388 0.483 RESID 110 (A): C 179.404 179.404 176.735 2.669 RESID 110 (A): CA 50.268 50.268 51.876 -1.608 RESID 110 (A): CB 20.115 20.115 21.159 -1.044 RESID 111 (T): N 118.432 118.432 120.813 -2.381 RESID 111 (T): HA 4.396 4.396 4.169 0.227 RESID 111 (T): C 173.449 173.449 174.105 -0.656 RESID 111 (T): CA 61.721 61.721 63.074 -1.353 RESID 111 (T): CB 69.967 69.967 68.346 1.621 RESID 111 (T): H 8.810 8.810 8.622 0.188 RESID 112 (Q): N 127.590 127.590 129.647 -2.057 RESID 112 (Q): HA 5.337 5.337 4.647 0.690 RESID 112 (Q): C 175.442 175.442 175.629 -0.187 RESID 112 (Q): CA 54.803 54.803 55.170 -0.367 RESID 112 (Q): CB 31.753 31.753 28.299 3.454 RESID 112 (Q): H 8.698 8.698 8.085 0.613 RESID 113 (V): N 123.646 123.646 121.325 2.321 RESID 113 (V): HA 4.574 4.574 4.325 0.249 RESID 113 (V): C 173.891 173.891 174.516 -0.625 RESID 113 (V): CA 60.284 60.284 61.222 -0.938 RESID 113 (V): CB 36.064 36.064 33.340 2.724 RESID 113 (V): H 9.101 9.101 7.805 1.296 RESID 114 (R): N 122.944 122.944 120.774 2.170 RESID 114 (R): HA 4.933 4.933 4.735 0.198 RESID 114 (R): C 175.683 175.683 174.606 1.077 RESID 114 (R): CA 54.749 54.749 54.960 -0.211 RESID 114 (R): CB 32.053 32.053 32.637 -0.584 RESID 114 (R): H 8.434 8.434 8.332 0.102 RESID 115 (W): N 126.067 126.067 124.740 1.327 RESID 115 (W): HA 5.257 5.257 4.948 0.309 RESID 115 (W): CA 54.521 54.521 55.280 -0.759 RESID 115 (W): CB 30.048 30.048 30.310 -0.262 RESID 115 (W): H 9.944 9.944 8.811 1.133 RESID 116 (L): N 130.031 130.031 126.039 3.992 RESID 116 (L): HA 4.263 4.263 4.729 -0.466 RESID 116 (L): CA 55.697 55.697 53.393 2.304 RESID 116 (L): CB 41.727 41.727 41.396 0.331 RESID 116 (L): H 8.722 8.722 8.509 0.213 RESID 117 (Q): N 124.737 124.737 116.467 8.270 RESID 117 (Q): HA 4.048 4.048 3.971 0.077 RESID 117 (Q): CA 57.436 57.436 56.382 1.054 RESID 117 (Q): CB 31.668 31.668 27.934 3.733 RESID 117 (Q): H 7.453 7.453 7.630 -0.177 RESID 118 (E): N 118.531 118.531 120.856 -2.325 RESID 118 (E): HA 3.395 3.395 4.173 -0.778 RESID 118 (E): CA 54.682 54.682 56.430 -1.748 RESID 118 (E): CB 29.372 29.372 27.942 1.430 RESID 118 (E): H 7.891 7.891 8.042 -0.151 RESID 119 (T): N 121.831 121.831 111.718 10.113 RESID 119 (T): HA 4.267 4.267 4.525 -0.258 RESID 119 (T): CA 55.604 55.604 60.113 -4.509 RESID 119 (T): CB 69.285 69.285 70.885 -1.600 RESID 119 (T): H 7.892 7.892 7.655 0.237 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.281 ----- ----- RESID 8 (G): -5.939 ----- ----- -0.626 ----- 0.279 RESID 9 (A): -3.900 0.024 ----- 0.131 -1.583 -0.131 RESID 10 (P): ----- -0.192 ----- 0.436 0.945 ----- RESID 11 (C): -6.155 0.260 -2.039 -0.607 0.814 -0.223 RESID 12 (A): -1.045 -0.089 -1.312 -0.400 -0.103 -0.207 RESID 13 (I): -1.663 0.533 1.003 -0.563 -0.491 -0.188 RESID 14 (K): 2.821 -0.054 0.729 1.021 0.076 0.889 RESID 15 (I): 0.379 -0.217 0.488 0.514 -0.303 -0.137 RESID 16 (S): -0.848 -0.094 0.979 -0.016 0.314 0.312 RESID 17 (K): 3.593 -0.220 0.048 1.576 -1.038 0.495 RESID 18 (S): 3.901 0.209 ----- -0.036 -0.066 0.243 RESID 19 (P): ----- -0.101 1.084 0.508 -0.207 ----- RESID 20 (D): -6.416 0.082 -0.041 -1.403 -0.403 -0.324 RESID 21 (G): 3.177 ----- 0.588 1.228 ----- 0.044 RESID 22 (A): 3.157 -0.118 0.071 0.432 -0.545 0.761 RESID 23 (H): -2.280 0.370 -0.273 -1.177 0.276 0.876 RESID 24 (L): -0.572 0.587 1.294 2.468 2.765 0.796 RESID 25 (T): -2.347 0.409 1.069 0.908 0.558 0.964 RESID 26 (W): -2.817 0.147 -2.048 0.430 -2.074 -0.695 RESID 27 (E): -5.238 -0.059 ----- -1.595 0.451 0.371 RESID 28 (P): ----- -0.085 ----- 4.218 1.502 ----- RESID 29 (P): ----- -0.245 ----- -1.489 1.224 ----- RESID 30 (S): -10.222 -0.726 ----- -2.556 0.937 -0.589 RESID 31 (V): -5.327 0.086 ----- -1.777 0.192 0.480 RESID 32 (T): 6.635 -0.314 ----- 0.114 -6.827 0.043 RESID 33 (S): -2.430 -0.237 -1.069 0.915 -1.241 -0.213 RESID 34 (G): -2.787 ----- 0.202 -0.426 ----- -0.398 RESID 35 (K): 1.509 -0.188 0.700 0.777 1.614 0.253 RESID 36 (I): -2.602 0.120 0.667 -3.788 -3.339 -0.164 RESID 37 (I): 0.993 -0.345 0.118 -0.536 -0.529 -0.606 RESID 38 (E): -2.121 -0.431 -2.138 0.334 1.920 -0.561 RESID 39 (Y): 1.204 0.577 1.235 -0.631 1.114 0.243 RESID 40 (S): -1.015 0.684 0.746 2.379 2.985 -0.042 RESID 41 (V): -1.482 0.265 0.688 -0.658 -0.409 -0.193 RESID 42 (Y): 0.292 0.021 0.182 0.518 1.475 0.959 RESID 43 (L): 0.219 0.572 1.263 0.873 1.758 0.507 RESID 44 (A): -1.229 -0.441 1.804 -0.331 -0.891 0.190 RESID 45 (I): 0.465 -0.325 1.279 1.893 0.019 0.596 RESID 46 (Q): -1.390 0.183 1.486 -0.154 2.072 -0.033 RESID 47 (S): -0.856 -0.241 2.363 0.145 -0.519 0.029 RESID 48 (S): 0.741 -0.151 ----- 0.657 -0.278 -0.244 RESID 49 (Q): 1.407 0.261 2.516 -0.984 2.215 -0.200 RESID 50 (A): -0.900 -0.239 3.065 0.913 -1.865 0.016 RESID 51 (S): 0.224 -0.254 2.383 -5.691 -2.940 0.049 RESID 52 (G): 0.292 ----- 1.262 -0.434 ----- -0.408 RESID 53 (E): -1.374 -0.275 ----- 0.312 0.500 -0.112 RESID 54 (P): ----- -0.071 1.370 1.073 0.533 ----- RESID 55 (K): 1.978 0.243 0.098 -0.714 1.169 -0.370 RESID 56 (S): 1.573 0.595 -0.121 -1.064 1.102 -0.347 RESID 57 (S): -0.118 0.347 1.026 -2.226 1.041 -0.290 RESID 58 (T): 1.216 -0.066 ----- -0.807 -0.860 0.054 RESID 59 (P): ----- -0.215 1.291 -0.013 2.286 ----- RESID 60 (A): -3.740 0.198 -0.054 -0.186 1.605 -0.121 RESID 61 (Q): -4.885 0.082 1.044 -0.525 2.209 -0.699 RESID 62 (L): 3.665 -0.268 1.513 1.676 -1.134 0.548 RESID 63 (A): 1.047 -0.010 0.401 -0.231 0.725 0.391 RESID 64 (F): -4.386 -0.122 1.608 2.391 -0.462 0.094 RESID 65 (M): -0.672 0.046 ----- -0.316 0.469 -0.114 RESID 66 (R): -8.854 -0.602 0.748 1.320 2.223 -1.323 RESID 67 (V): -1.996 0.754 -0.732 -3.601 1.385 0.794 RESID 68 (Y): -2.052 0.377 -0.354 -1.195 6.445 -0.131 RESID 69 (C): 3.364 0.476 1.008 -1.705 0.397 -0.679 RESID 70 (G): 3.089 ----- ----- 1.273 ----- 0.837 RESID 71 (P): ----- 0.104 ----- ----- 0.363 ----- RESID 72 (S): -5.349 0.477 ----- -0.664 0.123 -0.404 RESID 73 (P): ----- -0.296 ----- 0.169 0.899 ----- RESID 74 (S): -6.004 -0.410 ----- -4.115 2.600 -1.783 RESID 75 (C): 4.479 -1.050 -1.641 3.496 -4.986 -2.049 RESID 76 (L): -5.680 0.257 1.591 -0.602 1.687 -0.437 RESID 77 (V): -1.377 0.013 0.699 0.087 -0.395 1.106 RESID 78 (Q): -3.667 0.222 0.930 -0.217 0.962 0.031 RESID 79 (S): -3.732 -0.046 1.104 -0.077 -0.157 -0.318 RESID 80 (S): -1.743 -0.052 1.891 0.605 -0.252 0.194 RESID 81 (S): 0.483 0.112 -1.013 0.952 -0.231 -0.288 RESID 82 (L): -4.367 -0.051 0.370 -0.923 0.180 0.165 RESID 83 (S): -2.006 -0.031 -0.203 0.417 0.634 -0.546 RESID 84 (N): -1.339 0.008 1.305 -0.422 -0.659 -0.048 RESID 85 (A): -3.069 -0.287 1.291 0.412 0.194 -0.067 RESID 86 (H): -2.050 -0.340 1.923 1.203 -4.064 -0.389 RESID 87 (I): 5.120 -0.198 -1.007 0.577 -1.532 -0.132 RESID 88 (D): -2.225 -0.191 0.207 0.744 3.996 -0.274 RESID 89 (Y): 3.948 -0.016 -0.231 -0.560 0.934 1.061 RESID 90 (T): 4.524 -0.178 1.207 1.456 -0.062 -0.228 RESID 91 (T): -2.814 -0.198 0.771 -1.826 -1.528 -0.066 RESID 92 (K): 1.663 -0.374 ----- 0.630 -6.060 -0.195 RESID 93 (P): ----- -0.163 1.864 -0.087 1.873 ----- RESID 94 (A): -2.777 -0.415 -0.793 0.343 -0.172 0.363 RESID 95 (I): -2.127 0.036 -0.393 -2.021 1.486 -0.760 RESID 96 (I): 11.238 1.066 1.044 -1.973 2.853 1.776 RESID 97 (F): -0.971 0.908 2.096 -0.969 0.612 0.571 RESID 98 (R): -4.831 0.767 1.589 0.375 5.025 0.186 RESID 99 (I): -4.382 0.412 0.489 0.587 1.362 0.737 RESID 100 (A): -0.916 0.288 0.365 1.139 2.180 0.506 RESID 101 (A): 0.989 2.138 -2.882 0.029 5.950 1.970 RESID 102 (R): -5.602 0.213 1.418 -2.310 2.772 0.517 RESID 103 (N): 2.292 0.120 0.731 0.276 -1.045 -0.360 RESID 104 (E): -3.890 -0.306 -0.013 1.140 -0.551 1.062 RESID 105 (K): -0.638 -0.018 0.589 0.469 0.500 -0.373 RESID 106 (G): -3.256 ----- -1.108 1.298 ----- -0.285 RESID 107 (Y): -5.841 0.355 2.471 1.333 4.552 -0.632 RESID 108 (G): -4.171 ----- ----- -0.344 ----- 0.722 RESID 109 (P): ----- ----- ----- -0.415 ----- ----- RESID 110 (A): ----- 0.483 2.669 -1.608 -1.044 ----- RESID 111 (T): -2.381 0.227 -0.656 -1.353 1.621 0.188 RESID 112 (Q): -2.057 0.690 -0.187 -0.367 3.454 0.613 RESID 113 (V): 2.321 0.249 -0.625 -0.938 2.724 1.296 RESID 114 (R): 2.170 0.198 1.077 -0.211 -0.584 0.102 RESID 115 (W): 1.327 0.309 ----- -0.759 -0.262 1.133 RESID 116 (L): 3.992 -0.466 ----- 2.304 0.331 0.213 RESID 117 (Q): 8.270 0.077 ----- 1.054 3.733 -0.177 RESID 118 (E): -2.325 -0.778 ----- -1.748 1.430 -0.151 RESID 119 (T): 10.113 -0.258 ----- -4.509 -1.600 0.237 DATA CS_STAT_INFO N RMS: 3.738 ppm Count: 102 Average Difference: 0.816 +/- 3.666 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 105 Average Difference: -0.052 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 85 Average Difference: -0.567 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 5.771 ppm Count: 113 Average Difference: 0.653 +/- 5.759 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 105 Average Difference: -0.465 +/- 2.055 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 102 Average Difference: -0.064 +/- 0.626 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.066 -2.194 RESID 6 (F): HA 4.790 4.790 4.543 0.247 RESID 6 (F): CA 56.026 56.026 55.452 0.574 RESID 6 (F): CB 38.260 38.260 38.943 -0.683 RESID 6 (F): H 7.818 7.818 8.434 -0.616 RESID 7 (P): CA 4.186 4.186 62.798 -58.612 RESID 8 (G): N 101.657 101.657 108.210 -6.553 RESID 8 (G): CA 44.176 44.176 44.547 -0.371 RESID 8 (G): H 7.927 7.927 8.509 -0.582 RESID 9 (A): N 120.767 120.767 122.603 -1.836 RESID 9 (A): HA 4.865 4.865 4.188 0.677 RESID 9 (A): CA 50.198 50.198 51.686 -1.488 RESID 9 (A): CB 18.937 18.937 17.956 0.981 RESID 9 (A): H 8.235 8.235 8.147 0.088 RESID 10 (P): HA 4.357 4.357 4.870 -0.513 RESID 10 (P): CA 63.312 63.312 62.995 0.317 RESID 10 (P): CB 32.811 32.811 31.939 0.872 RESID 11 (C): N 114.905 114.905 121.764 -6.859 RESID 11 (C): HA 4.938 4.938 5.113 -0.175 RESID 11 (C): C 172.706 172.706 174.331 -1.625 RESID 11 (C): CA 56.838 56.838 57.354 -0.516 RESID 11 (C): CB 32.139 32.139 32.141 -0.002 RESID 11 (C): H 8.084 8.084 7.929 0.155 RESID 12 (A): N 120.844 120.844 121.645 -0.801 RESID 12 (A): HA 3.927 3.927 3.936 -0.009 RESID 12 (A): C 176.005 176.005 176.626 -0.621 RESID 12 (A): CA 52.764 52.764 53.263 -0.499 RESID 12 (A): CB 17.596 17.596 17.860 -0.264 RESID 12 (A): H 8.535 8.535 8.816 -0.281 RESID 13 (I): N 116.800 116.800 118.718 -1.918 RESID 13 (I): HA 4.453 4.453 4.716 -0.263 RESID 13 (I): C 177.506 177.506 176.695 0.811 RESID 13 (I): CA 62.335 62.335 62.251 0.084 RESID 13 (I): CB 37.868 37.868 38.699 -0.831 RESID 13 (I): H 7.802 7.802 7.898 -0.096 RESID 14 (K): N 129.030 129.030 127.885 1.145 RESID 14 (K): HA 4.597 4.597 4.746 -0.149 RESID 14 (K): C 175.508 175.508 174.736 0.772 RESID 14 (K): CA 55.552 55.552 54.724 0.828 RESID 14 (K): CB 35.288 35.288 36.487 -1.199 RESID 14 (K): H 9.249 9.249 8.626 0.623 RESID 15 (I): N 121.333 121.333 122.387 -1.054 RESID 15 (I): HA 4.584 4.584 4.678 -0.094 RESID 15 (I): C 175.983 175.983 175.353 0.630 RESID 15 (I): CA 60.808 60.808 60.549 0.259 RESID 15 (I): CB 40.620 40.620 39.002 1.618 RESID 15 (I): H 8.231 8.231 8.610 -0.379 RESID 16 (S): N 120.251 120.251 123.658 -3.407 RESID 16 (S): HA 4.933 4.933 4.654 0.279 RESID 16 (S): C 173.725 173.725 173.623 0.102 RESID 16 (S): CA 56.656 56.656 58.031 -1.375 RESID 16 (S): CB 65.750 65.750 63.652 2.098 RESID 16 (S): H 8.694 8.694 8.673 0.021 RESID 17 (K): N 124.155 124.155 129.114 -4.959 RESID 17 (K): HA 4.660 4.660 4.459 0.201 RESID 17 (K): C 175.815 175.815 176.240 -0.425 RESID 17 (K): CA 57.275 57.275 56.406 0.869 RESID 17 (K): CB 34.566 34.566 33.715 0.851 RESID 17 (K): H 8.985 8.985 8.759 0.226 RESID 18 (S): N 121.663 121.663 120.991 0.672 RESID 18 (S): HA 5.076 5.076 5.103 -0.027 RESID 18 (S): CA 56.676 56.676 56.029 0.647 RESID 18 (S): CB 64.993 64.993 64.494 0.499 RESID 18 (S): H 8.555 8.555 8.780 -0.225 RESID 19 (P): HA 4.334 4.334 4.249 0.085 RESID 19 (P): C 177.406 177.406 177.879 -0.473 RESID 19 (P): CA 65.489 65.489 65.410 0.079 RESID 19 (P): CB 32.065 32.065 31.810 0.255 RESID 20 (D): N 110.573 110.573 116.921 -6.348 RESID 20 (D): HA 4.679 4.679 4.429 0.250 RESID 20 (D): C 176.667 176.667 177.089 -0.422 RESID 20 (D): CA 53.558 53.558 56.635 -3.077 RESID 20 (D): CB 41.423 41.423 40.910 0.513 RESID 20 (D): H 8.019 8.019 8.512 -0.493 RESID 21 (G): N 107.592 107.592 104.993 2.599 RESID 21 (G): C 172.365 172.365 172.309 0.056 RESID 21 (G): CA 45.730 45.730 45.240 0.490 RESID 21 (G): H 7.623 7.623 7.404 0.219 RESID 22 (A): N 123.764 123.764 124.757 -0.993 RESID 22 (A): HA 4.787 4.787 5.234 -0.447 RESID 22 (A): C 175.801 175.801 175.263 0.538 RESID 22 (A): CA 50.779 50.779 51.432 -0.653 RESID 22 (A): CB 21.134 21.134 21.337 -0.203 RESID 22 (A): H 8.704 8.704 8.062 0.642 RESID 23 (H): N 120.666 120.666 123.965 -3.299 RESID 23 (H): HA 4.981 4.981 4.460 0.521 RESID 23 (H): C 174.199 174.199 174.425 -0.226 RESID 23 (H): CA 54.267 54.267 57.094 -2.827 RESID 23 (H): CB 29.989 29.989 30.390 -0.400 RESID 23 (H): H 9.088 9.088 8.841 0.247 RESID 24 (L): N 127.467 127.467 124.985 2.482 RESID 24 (L): HA 5.180 5.180 5.200 -0.020 RESID 24 (L): C 176.430 176.430 176.013 0.417 RESID 24 (L): CA 55.528 55.528 53.164 2.364 RESID 24 (L): CB 44.957 44.957 44.322 0.635 RESID 24 (L): H 8.702 8.702 8.395 0.307 RESID 25 (T): N 111.459 111.459 112.079 -0.620 RESID 25 (T): HA 4.186 4.186 3.985 0.201 RESID 25 (T): C 172.720 172.720 171.987 0.733 RESID 25 (T): CA 60.798 60.798 60.224 0.574 RESID 25 (T): CB 72.021 72.021 71.540 0.481 RESID 25 (T): H 8.643 8.643 8.391 0.252 RESID 26 (W): N 117.073 117.073 117.201 -0.128 RESID 26 (W): HA 5.033 5.033 5.326 -0.293 RESID 26 (W): C 173.425 173.425 174.471 -1.046 RESID 26 (W): CA 56.687 56.687 56.176 0.511 RESID 26 (W): CB 30.157 30.157 31.394 -1.237 RESID 26 (W): H 7.301 7.301 7.481 -0.180 RESID 27 (E): N 115.563 115.563 120.126 -4.563 RESID 27 (E): HA 4.822 4.822 4.945 -0.123 RESID 27 (E): CA 52.889 52.889 54.023 -1.134 RESID 27 (E): CB 30.830 30.830 30.360 0.470 RESID 27 (E): H 8.753 8.753 8.931 -0.178 RESID 28 (P): HA 4.339 4.339 5.089 -0.750 RESID 28 (P): CA 65.547 65.547 61.242 4.305 RESID 28 (P): CB 32.141 32.141 31.332 0.809 RESID 29 (P): HA 4.285 4.285 4.544 -0.259 RESID 29 (P): CA 61.980 61.980 62.654 -0.674 RESID 29 (P): CB 32.884 32.884 33.026 -0.142 RESID 30 (S): N 110.838 110.838 114.868 -4.030 RESID 30 (S): HA 3.910 3.910 4.183 -0.273 RESID 30 (S): CA 56.967 56.967 58.262 -1.295 RESID 30 (S): CB 64.771 64.771 64.332 0.439 RESID 30 (S): H 8.317 8.317 8.343 -0.026 RESID 31 (V): N 114.209 114.209 123.129 -8.920 RESID 31 (V): HA 4.208 4.208 4.058 0.150 RESID 31 (V): CA 61.780 61.780 63.832 -2.052 RESID 31 (V): CB 32.771 32.771 31.982 0.789 RESID 31 (V): H 8.320 8.320 8.488 -0.168 RESID 32 (T): N 119.600 119.600 111.551 8.049 RESID 32 (T): HA 4.179 4.179 4.497 -0.318 RESID 32 (T): CA 60.465 60.465 60.545 -0.080 RESID 32 (T): CB 63.211 63.211 70.789 -7.578 RESID 32 (T): H 7.828 7.828 7.403 0.425 RESID 33 (S): N 115.967 115.967 116.033 -0.066 RESID 33 (S): HA 4.179 4.179 4.173 0.006 RESID 33 (S): C 174.332 174.332 175.805 -1.473 RESID 33 (S): CA 60.428 60.428 59.911 0.517 RESID 33 (S): CB 62.209 62.209 62.914 -0.705 RESID 33 (S): H 8.292 8.292 8.441 -0.149 RESID 34 (G): N 106.879 106.879 110.619 -3.740 RESID 34 (G): C 173.709 173.709 173.916 -0.207 RESID 34 (G): CA 44.371 44.371 45.159 -0.788 RESID 34 (G): H 7.848 7.848 7.996 -0.148 RESID 35 (K): N 122.205 122.205 121.041 1.164 RESID 35 (K): HA 4.310 4.310 4.490 -0.180 RESID 35 (K): C 176.262 176.262 175.488 0.774 RESID 35 (K): CA 55.671 55.671 55.233 0.438 RESID 35 (K): CB 34.247 34.247 32.904 1.343 RESID 35 (K): H 8.628 8.628 8.387 0.241 RESID 36 (I): N 120.178 120.178 120.447 -0.269 RESID 36 (I): HA 4.121 4.121 4.038 0.083 RESID 36 (I): C 177.751 177.751 177.117 0.634 RESID 36 (I): CA 58.921 58.921 62.471 -3.550 RESID 36 (I): CB 35.312 35.312 38.450 -3.138 RESID 36 (I): H 8.344 8.344 8.253 0.091 RESID 37 (I): N 122.285 122.285 120.554 1.731 RESID 37 (I): HA 4.217 4.217 4.543 -0.326 RESID 37 (I): C 176.085 176.085 175.564 0.521 RESID 37 (I): CA 60.942 60.942 61.018 -0.076 RESID 37 (I): CB 39.799 39.799 39.999 -0.200 RESID 37 (I): H 8.460 8.460 8.936 -0.476 RESID 38 (E): N 116.489 116.489 117.656 -1.167 RESID 38 (E): HA 4.169 4.169 4.653 -0.484 RESID 38 (E): C 171.864 171.864 173.707 -1.843 RESID 38 (E): CA 55.976 55.976 55.999 -0.023 RESID 38 (E): CB 34.480 34.480 32.232 2.248 RESID 38 (E): H 7.143 7.143 7.670 -0.527 RESID 39 (Y): N 118.418 118.418 118.151 0.267 RESID 39 (Y): HA 5.695 5.695 4.855 0.840 RESID 39 (Y): C 176.190 176.190 173.678 2.512 RESID 39 (Y): CA 56.911 56.911 57.606 -0.695 RESID 39 (Y): CB 43.736 43.736 43.123 0.613 RESID 39 (Y): H 8.860 8.860 8.486 0.374 RESID 40 (S): N 111.613 111.613 112.792 -1.179 RESID 40 (S): HA 5.497 5.497 4.272 1.225 RESID 40 (S): C 172.888 172.888 172.038 0.850 RESID 40 (S): CA 58.729 58.729 56.289 2.440 RESID 40 (S): CB 69.596 69.596 64.639 4.957 RESID 40 (S): H 8.705 8.705 8.656 0.049 RESID 41 (V): N 119.202 119.202 122.771 -3.569 RESID 41 (V): HA 4.836 4.836 4.333 0.503 RESID 41 (V): C 175.106 175.106 174.171 0.935 RESID 41 (V): CA 60.666 60.666 61.292 -0.626 RESID 41 (V): CB 34.691 34.691 32.315 2.376 RESID 41 (V): H 8.428 8.428 8.217 0.211 RESID 42 (Y): N 124.792 124.792 125.689 -0.897 RESID 42 (Y): HA 5.496 5.496 5.206 0.290 RESID 42 (Y): C 174.659 174.659 174.389 0.270 RESID 42 (Y): CA 55.760 55.760 56.767 -1.007 RESID 42 (Y): CB 42.396 42.396 39.896 2.500 RESID 42 (Y): H 9.773 9.773 8.899 0.874 RESID 43 (L): N 123.210 123.210 123.986 -0.776 RESID 43 (L): HA 5.253 5.253 4.673 0.580 RESID 43 (L): C 176.296 176.296 174.763 1.533 RESID 43 (L): CA 53.346 53.346 52.855 0.491 RESID 43 (L): CB 48.549 48.549 46.230 2.319 RESID 43 (L): H 9.368 9.368 8.776 0.592 RESID 44 (A): N 127.556 127.556 127.560 -0.004 RESID 44 (A): HA 4.324 4.324 3.982 0.342 RESID 44 (A): C 178.318 178.318 176.072 2.246 RESID 44 (A): CA 51.744 51.744 51.985 -0.241 RESID 44 (A): CB 18.649 18.649 18.645 0.004 RESID 44 (A): H 8.366 8.366 8.200 0.166 RESID 45 (I): N 119.672 119.672 117.700 1.972 RESID 45 (I): HA 4.743 4.743 5.124 -0.381 RESID 45 (I): C 175.937 175.937 175.174 0.763 RESID 45 (I): CA 60.120 60.120 58.393 1.727 RESID 45 (I): CB 41.789 41.789 41.923 -0.134 RESID 45 (I): H 8.599 8.599 8.102 0.497 RESID 46 (Q): N 120.248 120.248 121.300 -1.052 RESID 46 (Q): HA 4.407 4.407 4.226 0.181 RESID 46 (Q): C 176.355 176.355 175.288 1.067 RESID 46 (Q): CA 55.814 55.814 56.675 -0.861 RESID 46 (Q): CB 29.840 29.840 27.862 1.978 RESID 46 (Q): H 8.207 8.207 8.597 -0.390 RESID 47 (S): N 117.541 117.541 118.498 -0.957 RESID 47 (S): HA 4.445 4.445 4.681 -0.236 RESID 47 (S): C 175.100 175.100 172.567 2.533 RESID 47 (S): CA 57.957 57.957 58.003 -0.046 RESID 47 (S): CB 64.188 64.188 64.281 -0.093 RESID 47 (S): H 8.316 8.316 8.038 0.278 RESID 48 (S): N 116.421 116.421 115.031 1.390 RESID 48 (S): HA 4.446 4.446 4.775 -0.329 RESID 48 (S): CA 58.395 58.395 57.763 0.632 RESID 48 (S): CB 63.932 63.932 63.910 0.022 RESID 48 (S): H 8.096 8.096 8.348 -0.252 RESID 49 (Q): N 120.755 120.755 121.372 -0.617 RESID 49 (Q): HA 4.311 4.311 4.570 -0.259 RESID 49 (Q): C 176.420 176.420 174.476 1.944 RESID 49 (Q): CA 55.842 55.842 55.578 0.264 RESID 49 (Q): CB 29.751 29.751 31.564 -1.813 RESID 49 (Q): H 8.308 8.308 8.360 -0.052 RESID 50 (A): N 124.199 124.199 125.918 -1.719 RESID 50 (A): HA 4.312 4.312 4.339 -0.027 RESID 50 (A): C 178.375 178.375 176.807 1.568 RESID 50 (A): CA 52.620 52.620 52.920 -0.300 RESID 50 (A): CB 19.453 19.453 17.656 1.797 RESID 50 (A): H 8.219 8.219 8.571 -0.352 RESID 51 (S): N 113.652 113.652 117.857 -4.205 RESID 51 (S): HA 4.307 4.307 4.529 -0.222 RESID 51 (S): C 175.739 175.739 174.443 1.296 RESID 51 (S): CA 52.695 52.695 58.344 -5.649 RESID 51 (S): CB 62.104 62.104 64.813 -2.709 RESID 51 (S): H 8.148 8.148 8.156 -0.008 RESID 52 (G): N 109.442 109.442 112.944 -3.502 RESID 52 (G): C 174.511 174.511 173.443 1.068 RESID 52 (G): CA 45.398 45.398 44.536 0.862 RESID 52 (G): H 8.267 8.267 8.326 -0.059 RESID 53 (E): N 120.137 120.137 118.333 1.804 RESID 53 (E): HA 4.553 4.553 4.641 -0.088 RESID 53 (E): CA 54.055 54.055 53.761 0.294 RESID 53 (E): CB 29.844 29.844 32.376 -2.532 RESID 53 (E): H 7.951 7.951 8.043 -0.092 RESID 54 (P): HA 4.365 4.365 4.253 0.112 RESID 54 (P): C 177.830 177.830 176.474 1.356 RESID 54 (P): CA 63.710 63.710 62.949 0.761 RESID 54 (P): CB 32.712 32.712 32.163 0.549 RESID 55 (K): N 119.406 119.406 116.557 2.849 RESID 55 (K): HA 4.265 4.265 3.948 0.317 RESID 55 (K): C 177.347 177.347 175.688 1.659 RESID 55 (K): CA 56.697 56.697 56.530 0.167 RESID 55 (K): CB 33.246 33.246 31.845 1.401 RESID 55 (K): H 8.315 8.315 8.557 -0.242 RESID 56 (S): N 114.624 114.624 112.838 1.786 RESID 56 (S): HA 4.564 4.564 4.162 0.402 RESID 56 (S): C 175.285 175.285 175.392 -0.107 RESID 56 (S): CA 60.090 60.090 59.378 0.712 RESID 56 (S): CB 63.305 63.305 62.007 1.298 RESID 56 (S): H 8.090 8.090 8.649 -0.559 RESID 57 (S): N 116.016 116.016 113.141 2.875 RESID 57 (S): HA 4.455 4.455 4.213 0.242 RESID 57 (S): C 174.988 174.988 174.430 0.558 RESID 57 (S): CA 58.332 58.332 60.613 -2.281 RESID 57 (S): CB 63.876 63.876 63.177 0.699 RESID 57 (S): H 8.224 8.224 8.747 -0.523 RESID 58 (T): N 116.090 116.090 116.048 0.042 RESID 58 (T): HA 4.602 4.602 4.045 0.557 RESID 58 (T): CA 59.935 59.935 63.935 -4.000 RESID 58 (T): CB 69.773 69.773 68.949 0.824 RESID 58 (T): H 7.939 7.939 7.965 -0.026 RESID 59 (P): HA 4.281 4.281 4.411 -0.130 RESID 59 (P): C 177.272 177.272 175.768 1.504 RESID 59 (P): CA 62.076 62.076 62.902 -0.826 RESID 59 (P): CB 32.778 32.778 31.999 0.779 RESID 60 (A): N 122.319 122.319 120.490 1.829 RESID 60 (A): HA 4.219 4.219 4.018 0.201 RESID 60 (A): C 178.277 178.277 177.256 1.021 RESID 60 (A): CA 52.500 52.500 52.971 -0.471 RESID 60 (A): CB 19.459 19.459 17.482 1.977 RESID 60 (A): H 8.156 8.156 8.406 -0.250 RESID 61 (Q): N 117.680 117.680 117.380 0.300 RESID 61 (Q): HA 4.278 4.278 4.196 0.082 RESID 61 (Q): C 176.148 176.148 176.177 -0.029 RESID 61 (Q): CA 55.525 55.525 55.520 0.005 RESID 61 (Q): CB 30.044 30.044 29.456 0.588 RESID 61 (Q): H 8.016 8.016 8.017 -0.001 RESID 62 (L): N 121.805 121.805 119.388 2.417 RESID 62 (L): HA 4.129 4.129 4.357 -0.228 RESID 62 (L): C 176.202 176.202 175.122 1.080 RESID 62 (L): CA 54.574 54.574 53.215 1.359 RESID 62 (L): CB 43.290 43.290 42.699 0.591 RESID 62 (L): H 7.968 7.968 8.108 -0.140 RESID 63 (A): N 124.947 124.947 122.973 1.974 RESID 63 (A): HA 4.496 4.496 4.291 0.205 RESID 63 (A): C 176.252 176.252 175.923 0.329 RESID 63 (A): CA 50.798 50.798 51.400 -0.602 RESID 63 (A): CB 20.646 20.646 20.457 0.189 RESID 63 (A): H 8.434 8.434 7.750 0.684 RESID 64 (F): N 117.099 117.099 120.114 -3.015 RESID 64 (F): HA 5.084 5.084 4.727 0.357 RESID 64 (F): C 176.403 176.403 175.247 1.156 RESID 64 (F): CA 57.733 57.733 54.793 2.940 RESID 64 (F): CB 42.810 42.810 41.740 1.069 RESID 64 (F): H 8.446 8.446 8.089 0.357 RESID 65 (M): N 120.470 120.470 119.966 0.504 RESID 65 (M): HA 4.902 4.902 4.866 0.036 RESID 65 (M): CA 53.984 53.984 55.882 -1.898 RESID 65 (M): CB 36.825 36.825 34.297 2.527 RESID 65 (M): H 9.050 9.050 9.109 -0.059 RESID 66 (R): N 120.685 120.685 122.731 -2.046 RESID 66 (R): HA 4.143 4.143 4.865 -0.722 RESID 66 (R): C 176.916 176.916 176.606 0.310 RESID 66 (R): CA 57.962 57.962 55.659 2.303 RESID 66 (R): CB 31.072 31.072 30.298 0.774 RESID 66 (R): H 7.540 7.540 8.676 -1.136 RESID 67 (V): N 117.677 117.677 121.022 -3.345 RESID 67 (V): HA 4.714 4.714 3.958 0.756 RESID 67 (V): C 175.777 175.777 176.034 -0.257 RESID 67 (V): CA 60.919 60.919 64.192 -3.273 RESID 67 (V): CB 33.414 33.414 32.181 1.233 RESID 67 (V): H 8.859 8.859 8.116 0.743 RESID 68 (Y): N 120.707 120.707 123.144 -2.437 RESID 68 (Y): HA 4.777 4.777 4.295 0.482 RESID 68 (Y): C 173.712 173.712 175.304 -1.592 RESID 68 (Y): CA 58.305 58.305 59.740 -1.435 RESID 68 (Y): CB 43.056 43.056 38.114 4.942 RESID 68 (Y): H 7.539 7.539 7.707 -0.168 RESID 69 (C): N 127.927 127.927 122.694 5.233 RESID 69 (C): HA 5.069 5.069 4.542 0.527 RESID 69 (C): C 174.094 174.094 173.996 0.098 RESID 69 (C): CA 57.190 57.190 57.493 -0.303 RESID 69 (C): CB 27.990 27.990 28.953 -0.963 RESID 69 (C): H 7.601 7.601 8.384 -0.783 RESID 70 (G): N 114.822 114.822 110.840 3.982 RESID 70 (G): CA 46.146 46.146 43.156 2.990 RESID 70 (G): H 8.336 8.336 7.292 1.044 RESID 71 (P): HA 4.548 4.548 4.424 0.124 RESID 71 (P): CB 32.664 32.664 31.979 0.685 RESID 72 (S): N 112.451 112.451 114.254 -1.803 RESID 72 (S): HA 4.850 4.850 4.563 0.287 RESID 72 (S): CA 56.874 56.874 55.979 0.895 RESID 72 (S): CB 63.248 63.248 63.238 0.010 RESID 72 (S): H 7.327 7.327 7.987 -0.660 RESID 73 (P): HA 4.193 4.193 4.748 -0.555 RESID 73 (P): CA 63.555 63.555 63.777 -0.222 RESID 73 (P): CB 32.236 32.236 32.044 0.193 RESID 74 (S): N 111.450 111.450 114.502 -3.052 RESID 74 (S): HA 3.907 3.907 3.473 0.434 RESID 74 (S): CA 56.710 56.710 57.275 -0.565 RESID 74 (S): CB 64.647 64.647 60.978 3.669 RESID 74 (S): H 6.909 6.909 7.758 -0.849 RESID 75 (C): N 124.103 124.103 120.396 3.707 RESID 75 (C): HA 3.559 3.559 4.291 -0.732 RESID 75 (C): C 171.568 171.568 173.003 -1.435 RESID 75 (C): CA 62.200 62.200 57.790 4.410 RESID 75 (C): CB 26.251 26.251 29.675 -3.425 RESID 75 (C): H 6.017 6.017 7.901 -1.884 RESID 76 (L): N 121.191 121.191 118.227 2.964 RESID 76 (L): HA 4.823 4.823 4.939 -0.116 RESID 76 (L): C 176.786 176.786 175.475 1.311 RESID 76 (L): CA 53.365 53.365 53.480 -0.115 RESID 76 (L): CB 44.226 44.226 44.638 -0.412 RESID 76 (L): H 8.015 8.015 7.968 0.047 RESID 77 (V): N 126.347 126.347 120.731 5.616 RESID 77 (V): HA 4.252 4.252 4.396 -0.144 RESID 77 (V): C 175.529 175.529 175.410 0.119 RESID 77 (V): CA 61.651 61.651 60.994 0.657 RESID 77 (V): CB 32.676 32.676 33.116 -0.440 RESID 77 (V): H 9.084 9.084 8.655 0.429 RESID 78 (Q): N 124.566 124.566 126.347 -1.781 RESID 78 (Q): HA 4.515 4.515 4.675 -0.160 RESID 78 (Q): C 178.805 178.805 177.895 0.910 RESID 78 (Q): CA 56.916 56.916 56.147 0.769 RESID 78 (Q): CB 30.398 30.398 29.538 0.860 RESID 78 (Q): H 8.908 8.908 8.845 0.063 RESID 79 (S): N 116.974 116.974 120.281 -3.307 RESID 79 (S): HA 4.087 4.087 4.095 -0.008 RESID 79 (S): C 177.179 177.179 176.313 0.866 RESID 79 (S): CA 62.454 62.454 61.967 0.487 RESID 79 (S): CB 62.787 62.787 62.922 -0.135 RESID 79 (S): H 8.458 8.458 8.717 -0.259 RESID 80 (S): N 114.734 114.734 117.374 -2.640 RESID 80 (S): HA 4.211 4.211 4.149 0.062 RESID 80 (S): C 177.853 177.853 176.804 1.049 RESID 80 (S): CA 61.190 61.190 61.460 -0.270 RESID 80 (S): CB 62.358 62.358 62.708 -0.350 RESID 80 (S): H 8.537 8.537 8.828 -0.291 RESID 81 (S): N 117.137 117.137 119.093 -1.956 RESID 81 (S): HA 4.455 4.455 4.293 0.162 RESID 81 (S): C 175.702 175.702 176.825 -1.123 RESID 81 (S): CA 61.433 61.433 61.082 0.351 RESID 81 (S): CB 63.130 63.130 62.746 0.384 RESID 81 (S): H 7.514 7.514 8.396 -0.882 RESID 82 (L): N 117.548 117.548 121.753 -4.205 RESID 82 (L): HA 4.033 4.033 4.155 -0.122 RESID 82 (L): C 179.445 179.445 178.892 0.553 RESID 82 (L): CA 56.702 56.702 57.198 -0.496 RESID 82 (L): CB 41.788 41.788 41.467 0.321 RESID 82 (L): H 7.629 7.629 8.397 -0.768 RESID 83 (S): N 113.258 113.258 114.332 -1.074 RESID 83 (S): HA 4.214 4.214 4.266 -0.052 RESID 83 (S): C 175.256 175.256 175.526 -0.270 RESID 83 (S): CA 61.192 61.192 60.602 0.591 RESID 83 (S): CB 63.544 63.544 63.180 0.364 RESID 83 (S): H 7.805 7.805 7.968 -0.163 RESID 84 (N): N 116.565 116.565 117.633 -1.068 RESID 84 (N): HA 4.922 4.922 4.832 0.090 RESID 84 (N): C 175.063 175.063 174.024 1.039 RESID 84 (N): CA 52.672 52.672 53.367 -0.695 RESID 84 (N): CB 39.691 39.691 39.814 -0.123 RESID 84 (N): H 7.612 7.612 7.650 -0.038 RESID 85 (A): N 119.819 119.819 122.953 -3.134 RESID 85 (A): HA 4.249 4.249 4.336 -0.087 RESID 85 (A): C 178.113 178.113 176.977 1.136 RESID 85 (A): CA 53.065 53.065 52.284 0.781 RESID 85 (A): CB 19.820 19.820 18.780 1.040 RESID 85 (A): H 7.558 7.558 7.367 0.191 RESID 86 (H): N 118.388 118.388 125.109 -6.721 RESID 86 (H): HA 4.405 4.405 4.530 -0.125 RESID 86 (H): C 175.333 175.333 174.923 0.410 RESID 86 (H): CA 55.619 55.619 55.489 0.131 RESID 86 (H): CB 29.198 29.198 32.109 -2.911 RESID 86 (H): H 8.280 8.280 8.499 -0.219 RESID 87 (I): N 126.618 126.618 123.786 2.832 RESID 87 (I): HA 4.055 4.055 4.424 -0.369 RESID 87 (I): C 174.718 174.718 176.192 -1.474 RESID 87 (I): CA 59.427 59.427 58.286 1.141 RESID 87 (I): CB 37.442 37.442 39.599 -2.156 RESID 87 (I): H 7.873 7.873 8.028 -0.155 RESID 88 (D): N 124.684 124.684 125.837 -1.153 RESID 88 (D): HA 4.512 4.512 4.556 -0.044 RESID 88 (D): C 176.506 176.506 176.284 0.222 RESID 88 (D): CA 53.237 53.237 52.992 0.245 RESID 88 (D): CB 43.761 43.761 39.513 4.248 RESID 88 (D): H 8.572 8.572 8.714 -0.142 RESID 89 (Y): N 122.959 122.959 126.639 -3.680 RESID 89 (Y): HA 4.379 4.379 4.434 -0.055 RESID 89 (Y): C 176.631 176.631 175.467 1.164 RESID 89 (Y): CA 58.629 58.629 57.691 0.938 RESID 89 (Y): CB 38.462 38.462 36.295 2.167 RESID 89 (Y): H 8.533 8.533 8.453 0.080 RESID 90 (T): N 115.232 115.232 112.114 3.118 RESID 90 (T): HA 3.974 3.974 4.494 -0.520 RESID 90 (T): C 176.298 176.298 175.565 0.733 RESID 90 (T): CA 65.610 65.610 63.003 2.607 RESID 90 (T): CB 68.758 68.758 70.582 -1.824 RESID 90 (T): H 8.024 8.024 8.338 -0.314 RESID 91 (T): N 112.253 112.253 117.225 -4.972 RESID 91 (T): HA 4.290 4.290 4.261 0.029 RESID 91 (T): C 174.644 174.644 173.758 0.886 RESID 91 (T): CA 61.288 61.288 64.190 -2.902 RESID 91 (T): CB 69.418 69.418 69.755 -0.337 RESID 91 (T): H 8.013 8.013 8.531 -0.518 RESID 92 (K): N 121.833 121.833 119.850 1.983 RESID 92 (K): HA 4.459 4.459 4.646 -0.187 RESID 92 (K): CA 54.432 54.432 53.237 1.194 RESID 92 (K): CB 29.423 29.423 35.438 -6.016 RESID 92 (K): H 7.883 7.883 7.662 0.221 RESID 93 (P): HA 4.211 4.211 4.477 -0.266 RESID 93 (P): C 176.775 176.775 175.445 1.330 RESID 93 (P): CA 63.385 63.385 62.963 0.422 RESID 93 (P): CB 32.214 32.214 31.249 0.965 RESID 94 (A): N 122.487 122.487 125.382 -2.895 RESID 94 (A): HA 4.865 4.865 4.849 0.016 RESID 94 (A): C 175.790 175.790 175.532 0.258 RESID 94 (A): CA 51.011 51.011 50.434 0.577 RESID 94 (A): CB 22.840 22.840 22.560 0.280 RESID 94 (A): H 8.072 8.072 7.688 0.384 RESID 95 (I): N 120.526 120.526 120.855 -0.329 RESID 95 (I): HA 4.291 4.291 4.246 0.045 RESID 95 (I): C 175.063 175.063 175.514 -0.451 RESID 95 (I): CA 60.430 60.430 61.550 -1.121 RESID 95 (I): CB 40.656 40.656 39.011 1.645 RESID 95 (I): H 8.099 8.099 8.170 -0.071 RESID 96 (I): N 126.053 126.053 124.387 1.666 RESID 96 (I): HA 4.954 4.954 4.983 -0.029 RESID 96 (I): C 175.609 175.609 175.066 0.543 RESID 96 (I): CA 60.290 60.290 59.315 0.975 RESID 96 (I): CB 39.899 39.899 39.936 -0.037 RESID 96 (I): H 9.393 9.393 8.283 1.110 RESID 97 (F): N 120.455 120.455 122.386 -1.931 RESID 97 (F): HA 6.017 6.017 4.811 1.206 RESID 97 (F): C 177.044 177.044 174.611 2.433 RESID 97 (F): CA 55.769 55.769 56.952 -1.183 RESID 97 (F): CB 43.686 43.686 42.785 0.901 RESID 97 (F): H 8.626 8.626 8.612 0.014 RESID 98 (R): N 117.253 117.253 123.337 -6.084 RESID 98 (R): HA 5.441 5.441 4.720 0.721 RESID 98 (R): C 176.125 176.125 174.727 1.398 RESID 98 (R): CA 54.963 54.963 55.110 -0.147 RESID 98 (R): CB 35.621 35.621 30.306 5.315 RESID 98 (R): H 9.041 9.041 8.776 0.265 RESID 99 (I): N 120.894 120.894 124.759 -3.865 RESID 99 (I): HA 5.019 5.019 4.537 0.482 RESID 99 (I): C 174.486 174.486 174.175 0.311 RESID 99 (I): CA 60.934 60.934 60.763 0.171 RESID 99 (I): CB 41.415 41.415 39.121 2.294 RESID 99 (I): H 8.499 8.499 7.679 0.820 RESID 100 (A): N 127.368 127.368 128.268 -0.900 RESID 100 (A): HA 4.888 4.888 4.738 0.150 RESID 100 (A): C 175.044 175.044 174.766 0.278 RESID 100 (A): CA 51.356 51.356 50.706 0.650 RESID 100 (A): CB 24.590 24.590 23.127 1.463 RESID 100 (A): H 8.779 8.779 8.261 0.518 RESID 101 (A): N 123.472 123.472 123.112 0.360 RESID 101 (A): HA 5.118 5.118 2.539 2.579 RESID 101 (A): C 174.314 174.314 176.458 -2.144 RESID 101 (A): CA 50.568 50.568 50.812 -0.244 RESID 101 (A): CB 24.621 24.621 19.243 5.378 RESID 101 (A): H 9.955 9.955 8.349 1.606 RESID 102 (R): N 119.295 119.295 121.870 -2.575 RESID 102 (R): HA 4.591 4.591 3.823 0.768 RESID 102 (R): C 176.649 176.649 174.195 2.454 RESID 102 (R): CA 54.071 54.071 54.141 -0.070 RESID 102 (R): CB 33.170 33.170 30.109 3.061 RESID 102 (R): H 8.474 8.474 7.702 0.772 RESID 103 (N): N 124.198 124.198 122.534 1.664 RESID 103 (N): HA 5.454 5.454 5.177 0.277 RESID 103 (N): C 176.327 176.327 176.434 -0.107 RESID 103 (N): CA 51.304 51.304 51.262 0.042 RESID 103 (N): CB 39.659 39.659 40.303 -0.645 RESID 103 (N): H 7.816 7.816 7.954 -0.138 RESID 104 (E): N 115.270 115.270 119.405 -4.135 RESID 104 (E): HA 3.853 3.853 3.989 -0.136 RESID 104 (E): C 177.716 177.716 177.909 -0.193 RESID 104 (E): CA 59.905 59.905 58.894 1.011 RESID 104 (E): CB 29.164 29.164 29.529 -0.365 RESID 104 (E): H 9.416 9.416 8.629 0.787 RESID 105 (K): N 116.576 116.576 115.962 0.614 RESID 105 (K): HA 4.262 4.262 4.232 0.030 RESID 105 (K): C 177.667 177.667 177.679 -0.012 RESID 105 (K): CA 57.055 57.055 56.397 0.658 RESID 105 (K): CB 33.051 33.051 32.773 0.278 RESID 105 (K): H 7.737 7.737 8.364 -0.627 RESID 106 (G): N 104.067 104.067 107.203 -3.136 RESID 106 (G): C 172.796 172.796 173.964 -1.168 RESID 106 (G): CA 45.916 45.916 44.730 1.186 RESID 106 (G): H 7.906 7.906 7.543 0.363 RESID 107 (Y): N 117.296 117.296 117.232 0.064 RESID 107 (Y): HA 4.749 4.749 4.106 0.643 RESID 107 (Y): C 178.772 178.772 175.674 3.098 RESID 107 (Y): CA 59.800 59.800 58.778 1.022 RESID 107 (Y): CB 40.566 40.566 36.401 4.165 RESID 107 (Y): H 8.378 8.378 7.880 0.498 RESID 108 (G): N 107.379 107.379 111.120 -3.741 RESID 108 (G): CA 44.262 44.262 45.066 -0.804 RESID 108 (G): H 8.651 8.651 8.427 0.224 RESID 109 (P): CA 61.945 61.945 62.841 -0.896 RESID 110 (A): HA 4.871 4.871 4.871 -0.000 RESID 110 (A): C 179.404 179.404 176.228 3.176 RESID 110 (A): CA 50.268 50.268 51.441 -1.173 RESID 110 (A): CB 20.115 20.115 22.566 -2.451 RESID 111 (T): N 118.432 118.432 117.841 0.591 RESID 111 (T): HA 4.396 4.396 4.466 -0.070 RESID 111 (T): C 173.449 173.449 173.939 -0.490 RESID 111 (T): CA 61.721 61.721 61.885 -0.163 RESID 111 (T): CB 69.967 69.967 69.480 0.487 RESID 111 (T): H 8.810 8.810 8.339 0.471 RESID 112 (Q): N 127.590 127.590 128.690 -1.100 RESID 112 (Q): HA 5.337 5.337 4.585 0.752 RESID 112 (Q): C 175.442 175.442 175.409 0.033 RESID 112 (Q): CA 54.803 54.803 55.522 -0.719 RESID 112 (Q): CB 31.753 31.753 28.463 3.289 RESID 112 (Q): H 8.698 8.698 8.630 0.068 RESID 113 (V): N 123.646 123.646 120.830 2.816 RESID 113 (V): HA 4.574 4.574 4.526 0.048 RESID 113 (V): C 173.891 173.891 174.738 -0.847 RESID 113 (V): CA 60.284 60.284 60.785 -0.501 RESID 113 (V): CB 36.064 36.064 33.916 2.148 RESID 113 (V): H 9.101 9.101 8.061 1.040 RESID 114 (R): N 122.944 122.944 121.654 1.290 RESID 114 (R): HA 4.933 4.933 5.370 -0.437 RESID 114 (R): C 175.683 175.683 175.360 0.323 RESID 114 (R): CA 54.749 54.749 54.199 0.550 RESID 114 (R): CB 32.053 32.053 32.569 -0.516 RESID 114 (R): H 8.434 8.434 8.498 -0.064 RESID 115 (W): N 126.067 126.067 126.676 -0.609 RESID 115 (W): HA 5.257 5.257 5.001 0.256 RESID 115 (W): CA 54.521 54.521 56.235 -1.714 RESID 115 (W): CB 30.048 30.048 30.735 -0.687 RESID 115 (W): H 9.944 9.944 9.299 0.645 RESID 116 (L): N 130.031 130.031 128.247 1.784 RESID 116 (L): HA 4.263 4.263 4.452 -0.189 RESID 116 (L): CA 55.697 55.697 55.359 0.338 RESID 116 (L): CB 41.727 41.727 40.559 1.168 RESID 116 (L): H 8.722 8.722 8.747 -0.025 RESID 117 (Q): N 124.737 124.737 118.175 6.562 RESID 117 (Q): HA 4.048 4.048 4.190 -0.142 RESID 117 (Q): CA 57.436 57.436 54.841 2.595 RESID 117 (Q): CB 31.668 31.668 29.052 2.616 RESID 117 (Q): H 7.453 7.453 7.206 0.247 RESID 118 (E): N 118.531 118.531 119.187 -0.656 RESID 118 (E): HA 3.395 3.395 3.994 -0.599 RESID 118 (E): CA 54.682 54.682 56.875 -2.193 RESID 118 (E): CB 29.372 29.372 29.131 0.241 RESID 118 (E): H 7.891 7.891 7.603 0.288 RESID 119 (T): N 121.831 121.831 115.705 6.126 RESID 119 (T): HA 4.267 4.267 4.287 -0.020 RESID 119 (T): CA 55.604 55.604 63.335 -7.731 RESID 119 (T): CB 69.285 69.285 69.432 -0.147 RESID 119 (T): H 7.892 7.892 7.770 0.122 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.612 ----- ----- RESID 8 (G): -6.553 ----- ----- -0.371 ----- -0.582 RESID 9 (A): -1.836 0.677 ----- -1.488 0.981 0.088 RESID 10 (P): ----- -0.513 ----- 0.317 0.872 ----- RESID 11 (C): -6.859 -0.175 -1.625 -0.516 -0.002 0.155 RESID 12 (A): -0.801 -0.009 -0.621 -0.499 -0.264 -0.281 RESID 13 (I): -1.918 -0.263 0.811 0.084 -0.831 -0.096 RESID 14 (K): 1.145 -0.149 0.772 0.828 -1.199 0.623 RESID 15 (I): -1.054 -0.094 0.630 0.259 1.618 -0.379 RESID 16 (S): -3.407 0.279 0.102 -1.375 2.098 0.021 RESID 17 (K): -4.959 0.201 -0.425 0.869 0.851 0.226 RESID 18 (S): 0.672 -0.027 ----- 0.647 0.499 -0.225 RESID 19 (P): ----- 0.085 -0.473 0.079 0.255 ----- RESID 20 (D): -6.348 0.250 -0.422 -3.077 0.513 -0.493 RESID 21 (G): 2.599 ----- 0.056 0.490 ----- 0.219 RESID 22 (A): -0.993 -0.447 0.538 -0.653 -0.203 0.642 RESID 23 (H): -3.299 0.521 -0.226 -2.827 -0.400 0.247 RESID 24 (L): 2.482 -0.020 0.417 2.364 0.635 0.307 RESID 25 (T): -0.620 0.201 0.733 0.574 0.481 0.252 RESID 26 (W): -0.128 -0.293 -1.046 0.511 -1.237 -0.180 RESID 27 (E): -4.563 -0.123 ----- -1.134 0.470 -0.178 RESID 28 (P): ----- -0.750 ----- 4.305 0.809 ----- RESID 29 (P): ----- -0.259 ----- -0.674 -0.142 ----- RESID 30 (S): -4.030 -0.273 ----- -1.295 0.439 -0.026 RESID 31 (V): -8.920 0.150 ----- -2.052 0.789 -0.168 RESID 32 (T): 8.049 -0.318 ----- -0.080 -7.578 0.425 RESID 33 (S): -0.066 0.006 -1.473 0.517 -0.705 -0.149 RESID 34 (G): -3.740 ----- -0.207 -0.788 ----- -0.148 RESID 35 (K): 1.164 -0.180 0.774 0.438 1.343 0.241 RESID 36 (I): -0.269 0.083 0.634 -3.550 -3.138 0.091 RESID 37 (I): 1.731 -0.326 0.521 -0.076 -0.200 -0.476 RESID 38 (E): -1.167 -0.484 -1.843 -0.023 2.248 -0.527 RESID 39 (Y): 0.267 0.840 2.512 -0.695 0.613 0.374 RESID 40 (S): -1.179 1.225 0.850 2.440 4.957 0.049 RESID 41 (V): -3.569 0.503 0.935 -0.626 2.376 0.211 RESID 42 (Y): -0.897 0.290 0.270 -1.007 2.500 0.874 RESID 43 (L): -0.776 0.580 1.533 0.491 2.319 0.592 RESID 44 (A): -0.004 0.342 2.246 -0.241 0.004 0.166 RESID 45 (I): 1.972 -0.381 0.763 1.727 -0.134 0.497 RESID 46 (Q): -1.052 0.181 1.067 -0.861 1.978 -0.390 RESID 47 (S): -0.957 -0.236 2.533 -0.046 -0.093 0.278 RESID 48 (S): 1.390 -0.329 ----- 0.632 0.022 -0.252 RESID 49 (Q): -0.617 -0.259 1.944 0.264 -1.813 -0.052 RESID 50 (A): -1.719 -0.027 1.568 -0.300 1.797 -0.352 RESID 51 (S): -4.205 -0.222 1.296 -5.649 -2.709 -0.008 RESID 52 (G): -3.502 ----- 1.068 0.862 ----- -0.059 RESID 53 (E): 1.804 -0.088 ----- 0.294 -2.532 -0.092 RESID 54 (P): ----- 0.112 1.356 0.761 0.549 ----- RESID 55 (K): 2.849 0.317 1.659 0.167 1.401 -0.242 RESID 56 (S): 1.786 0.402 -0.107 0.712 1.298 -0.559 RESID 57 (S): 2.875 0.242 0.558 -2.281 0.699 -0.523 RESID 58 (T): 0.042 0.557 ----- -4.000 0.824 -0.026 RESID 59 (P): ----- -0.130 1.504 -0.826 0.779 ----- RESID 60 (A): 1.829 0.201 1.021 -0.471 1.977 -0.250 RESID 61 (Q): 0.300 0.082 -0.029 0.005 0.588 -0.001 RESID 62 (L): 2.417 -0.228 1.080 1.359 0.591 -0.140 RESID 63 (A): 1.974 0.205 0.329 -0.602 0.189 0.684 RESID 64 (F): -3.015 0.357 1.156 2.940 1.069 0.357 RESID 65 (M): 0.504 0.036 ----- -1.898 2.527 -0.059 RESID 66 (R): -2.046 -0.722 0.310 2.303 0.774 -1.136 RESID 67 (V): -3.345 0.756 -0.257 -3.273 1.233 0.743 RESID 68 (Y): -2.437 0.482 -1.592 -1.435 4.942 -0.168 RESID 69 (C): 5.233 0.527 0.098 -0.303 -0.963 -0.783 RESID 70 (G): 3.982 ----- ----- 2.990 ----- 1.044 RESID 71 (P): ----- 0.124 ----- ----- 0.685 ----- RESID 72 (S): -1.803 0.287 ----- 0.895 0.010 -0.660 RESID 73 (P): ----- -0.555 ----- -0.222 0.193 ----- RESID 74 (S): -3.052 0.434 ----- -0.565 3.669 -0.849 RESID 75 (C): 3.707 -0.732 -1.435 4.410 -3.425 -1.884 RESID 76 (L): 2.964 -0.116 1.311 -0.115 -0.412 0.047 RESID 77 (V): 5.616 -0.144 0.119 0.657 -0.440 0.429 RESID 78 (Q): -1.781 -0.160 0.910 0.769 0.860 0.063 RESID 79 (S): -3.307 -0.008 0.866 0.487 -0.135 -0.259 RESID 80 (S): -2.640 0.062 1.049 -0.270 -0.350 -0.291 RESID 81 (S): -1.956 0.162 -1.123 0.351 0.384 -0.882 RESID 82 (L): -4.205 -0.122 0.553 -0.496 0.321 -0.768 RESID 83 (S): -1.074 -0.052 -0.270 0.591 0.364 -0.163 RESID 84 (N): -1.068 0.090 1.039 -0.695 -0.123 -0.038 RESID 85 (A): -3.134 -0.087 1.136 0.781 1.040 0.191 RESID 86 (H): -6.721 -0.125 0.410 0.131 -2.911 -0.219 RESID 87 (I): 2.832 -0.369 -1.474 1.141 -2.156 -0.155 RESID 88 (D): -1.153 -0.044 0.222 0.245 4.248 -0.142 RESID 89 (Y): -3.680 -0.055 1.164 0.938 2.167 0.080 RESID 90 (T): 3.118 -0.520 0.733 2.607 -1.824 -0.314 RESID 91 (T): -4.972 0.029 0.886 -2.902 -0.337 -0.518 RESID 92 (K): 1.983 -0.187 ----- 1.194 -6.016 0.221 RESID 93 (P): ----- -0.266 1.330 0.422 0.965 ----- RESID 94 (A): -2.895 0.016 0.258 0.577 0.280 0.384 RESID 95 (I): -0.329 0.045 -0.451 -1.121 1.645 -0.071 RESID 96 (I): 1.666 -0.029 0.543 0.975 -0.037 1.110 RESID 97 (F): -1.931 1.206 2.433 -1.183 0.901 0.014 RESID 98 (R): -6.084 0.721 1.398 -0.147 5.315 0.265 RESID 99 (I): -3.865 0.482 0.311 0.171 2.294 0.820 RESID 100 (A): -0.900 0.150 0.278 0.650 1.463 0.518 RESID 101 (A): 0.360 2.579 -2.144 -0.244 5.378 1.606 RESID 102 (R): -2.575 0.768 2.454 -0.070 3.061 0.772 RESID 103 (N): 1.664 0.277 -0.107 0.042 -0.645 -0.138 RESID 104 (E): -4.135 -0.136 -0.193 1.011 -0.365 0.787 RESID 105 (K): 0.614 0.030 -0.012 0.658 0.278 -0.627 RESID 106 (G): -3.136 ----- -1.168 1.186 ----- 0.363 RESID 107 (Y): 0.064 0.643 3.098 1.022 4.165 0.498 RESID 108 (G): -3.741 ----- ----- -0.804 ----- 0.224 RESID 109 (P): ----- ----- ----- -0.896 ----- ----- RESID 110 (A): ----- -0.000 3.176 -1.173 -2.451 ----- RESID 111 (T): 0.591 -0.070 -0.490 -0.163 0.487 0.471 RESID 112 (Q): -1.100 0.752 0.033 -0.719 3.289 0.068 RESID 113 (V): 2.816 0.048 -0.847 -0.501 2.148 1.040 RESID 114 (R): 1.290 -0.437 0.323 0.550 -0.516 -0.064 RESID 115 (W): -0.609 0.256 ----- -1.714 -0.687 0.645 RESID 116 (L): 1.784 -0.189 ----- 0.338 1.168 -0.025 RESID 117 (Q): 6.562 -0.142 ----- 2.595 2.616 0.247 RESID 118 (E): -0.656 -0.599 ----- -2.193 0.241 0.288 RESID 119 (T): 6.126 -0.020 ----- -7.731 -0.147 0.122 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 102 Average Difference: 0.733 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 105 Average Difference: -0.072 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 85 Average Difference: -0.466 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 5.758 ppm Count: 113 Average Difference: 0.631 +/- 5.749 ppm DATA CS_STAT_INFO CB RMS: 2.034 ppm Count: 105 Average Difference: -0.502 +/- 1.980 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 102 Average Difference: -0.029 +/- 0.508 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 119.697 -1.825 RESID 6 (F): HA 4.790 4.790 5.085 -0.295 RESID 6 (F): CA 56.026 56.026 53.951 2.075 RESID 6 (F): CB 38.260 38.260 39.131 -0.871 RESID 6 (F): H 7.818 7.818 8.314 -0.496 RESID 7 (P): CA 4.186 4.186 63.291 -59.105 RESID 8 (G): N 101.657 101.657 108.629 -6.972 RESID 8 (G): CA 44.176 44.176 44.767 -0.591 RESID 8 (G): H 7.927 7.927 7.939 -0.012 RESID 9 (A): N 120.767 120.767 123.087 -2.320 RESID 9 (A): HA 4.865 4.865 4.757 0.108 RESID 9 (A): CA 50.198 50.198 50.477 -0.279 RESID 9 (A): CB 18.937 18.937 20.612 -1.675 RESID 9 (A): H 8.235 8.235 8.181 0.054 RESID 10 (P): HA 4.357 4.357 4.701 -0.344 RESID 10 (P): CA 63.312 63.312 63.173 0.139 RESID 10 (P): CB 32.811 32.811 32.095 0.716 RESID 11 (C): N 114.905 114.905 120.355 -5.450 RESID 11 (C): HA 4.938 4.938 4.675 0.263 RESID 11 (C): C 172.706 172.706 174.817 -2.111 RESID 11 (C): CA 56.838 56.838 57.243 -0.405 RESID 11 (C): CB 32.139 32.139 31.094 1.045 RESID 11 (C): H 8.084 8.084 8.527 -0.443 RESID 12 (A): N 120.844 120.844 122.395 -1.551 RESID 12 (A): HA 3.927 3.927 3.986 -0.059 RESID 12 (A): C 176.005 176.005 176.857 -0.852 RESID 12 (A): CA 52.764 52.764 53.088 -0.324 RESID 12 (A): CB 17.596 17.596 17.465 0.131 RESID 12 (A): H 8.535 8.535 8.576 -0.041 RESID 13 (I): N 116.800 116.800 117.959 -1.159 RESID 13 (I): HA 4.453 4.453 4.171 0.282 RESID 13 (I): C 177.506 177.506 176.228 1.278 RESID 13 (I): CA 62.335 62.335 62.421 -0.086 RESID 13 (I): CB 37.868 37.868 38.312 -0.444 RESID 13 (I): H 7.802 7.802 7.697 0.105 RESID 14 (K): N 129.030 129.030 127.596 1.434 RESID 14 (K): HA 4.597 4.597 4.512 0.085 RESID 14 (K): C 175.508 175.508 174.384 1.124 RESID 14 (K): CA 55.552 55.552 53.947 1.605 RESID 14 (K): CB 35.288 35.288 35.619 -0.331 RESID 14 (K): H 9.249 9.249 8.676 0.573 RESID 15 (I): N 121.333 121.333 122.624 -1.291 RESID 15 (I): HA 4.584 4.584 4.446 0.138 RESID 15 (I): C 175.983 175.983 174.855 1.128 RESID 15 (I): CA 60.808 60.808 59.961 0.847 RESID 15 (I): CB 40.620 40.620 40.550 0.070 RESID 15 (I): H 8.231 8.231 8.335 -0.104 RESID 16 (S): N 120.251 120.251 120.820 -0.569 RESID 16 (S): HA 4.933 4.933 4.920 0.013 RESID 16 (S): C 173.725 173.725 172.915 0.810 RESID 16 (S): CA 56.656 56.656 57.106 -0.451 RESID 16 (S): CB 65.750 65.750 66.612 -0.862 RESID 16 (S): H 8.694 8.694 8.007 0.687 RESID 17 (K): N 124.155 124.155 125.380 -1.225 RESID 17 (K): HA 4.660 4.660 4.532 0.128 RESID 17 (K): C 175.815 175.815 175.957 -0.142 RESID 17 (K): CA 57.275 57.275 57.495 -0.220 RESID 17 (K): CB 34.566 34.566 33.386 1.180 RESID 17 (K): H 8.985 8.985 8.944 0.041 RESID 18 (S): N 121.663 121.663 118.827 2.836 RESID 18 (S): HA 5.076 5.076 4.929 0.147 RESID 18 (S): CA 56.676 56.676 54.772 1.904 RESID 18 (S): CB 64.993 64.993 64.923 0.070 RESID 18 (S): H 8.555 8.555 8.654 -0.099 RESID 19 (P): HA 4.334 4.334 4.440 -0.106 RESID 19 (P): C 177.406 177.406 176.411 0.995 RESID 19 (P): CA 65.489 65.489 64.296 1.193 RESID 19 (P): CB 32.065 32.065 32.171 -0.106 RESID 20 (D): N 110.573 110.573 115.466 -4.893 RESID 20 (D): HA 4.679 4.679 4.665 0.014 RESID 20 (D): C 176.667 176.667 175.808 0.859 RESID 20 (D): CA 53.558 53.558 54.218 -0.660 RESID 20 (D): CB 41.423 41.423 42.695 -1.272 RESID 20 (D): H 8.019 8.019 8.216 -0.197 RESID 21 (G): N 107.592 107.592 107.073 0.519 RESID 21 (G): C 172.365 172.365 171.867 0.498 RESID 21 (G): CA 45.730 45.730 45.646 0.084 RESID 21 (G): H 7.623 7.623 7.518 0.105 RESID 22 (A): N 123.764 123.764 123.990 -0.226 RESID 22 (A): HA 4.787 4.787 5.153 -0.366 RESID 22 (A): C 175.801 175.801 175.550 0.251 RESID 22 (A): CA 50.779 50.779 50.649 0.130 RESID 22 (A): CB 21.134 21.134 21.596 -0.462 RESID 22 (A): H 8.704 8.704 8.472 0.232 RESID 23 (H): N 120.666 120.666 122.528 -1.862 RESID 23 (H): HA 4.981 4.981 4.443 0.538 RESID 23 (H): C 174.199 174.199 173.837 0.362 RESID 23 (H): CA 54.267 54.267 57.138 -2.871 RESID 23 (H): CB 29.989 29.989 30.703 -0.714 RESID 23 (H): H 9.088 9.088 8.675 0.413 RESID 24 (L): N 127.467 127.467 122.683 4.784 RESID 24 (L): HA 5.180 5.180 4.624 0.556 RESID 24 (L): C 176.430 176.430 174.953 1.477 RESID 24 (L): CA 55.528 55.528 53.890 1.638 RESID 24 (L): CB 44.957 44.957 45.376 -0.419 RESID 24 (L): H 8.702 8.702 8.444 0.258 RESID 25 (T): N 111.459 111.459 113.371 -1.912 RESID 25 (T): HA 4.186 4.186 4.189 -0.003 RESID 25 (T): C 172.720 172.720 171.953 0.767 RESID 25 (T): CA 60.798 60.798 59.741 1.057 RESID 25 (T): CB 72.021 72.021 71.499 0.522 RESID 25 (T): H 8.643 8.643 8.027 0.616 RESID 26 (W): N 117.073 117.073 119.837 -2.764 RESID 26 (W): HA 5.033 5.033 5.029 0.004 RESID 26 (W): C 173.425 173.425 174.660 -1.235 RESID 26 (W): CA 56.687 56.687 56.246 0.441 RESID 26 (W): CB 30.157 30.157 32.968 -2.811 RESID 26 (W): H 7.301 7.301 8.404 -1.103 RESID 27 (E): N 115.563 115.563 118.188 -2.625 RESID 27 (E): HA 4.822 4.822 4.978 -0.156 RESID 27 (E): CA 52.889 52.889 53.555 -0.666 RESID 27 (E): CB 30.830 30.830 32.889 -2.059 RESID 27 (E): H 8.753 8.753 8.777 -0.024 RESID 28 (P): HA 4.339 4.339 5.056 -0.717 RESID 28 (P): CA 65.547 65.547 61.323 4.224 RESID 28 (P): CB 32.141 32.141 31.380 0.761 RESID 29 (P): HA 4.285 4.285 4.387 -0.102 RESID 29 (P): CA 61.980 61.980 63.875 -1.895 RESID 29 (P): CB 32.884 32.884 32.150 0.734 RESID 30 (S): N 110.838 110.838 111.115 -0.277 RESID 30 (S): HA 3.910 3.910 4.236 -0.326 RESID 30 (S): CA 56.967 56.967 59.402 -2.435 RESID 30 (S): CB 64.771 64.771 62.837 1.934 RESID 30 (S): H 8.317 8.317 8.643 -0.326 RESID 31 (V): N 114.209 114.209 114.178 0.031 RESID 31 (V): HA 4.208 4.208 4.201 0.007 RESID 31 (V): CA 61.780 61.780 63.387 -1.607 RESID 31 (V): CB 32.771 32.771 32.195 0.576 RESID 31 (V): H 8.320 8.320 7.833 0.487 RESID 32 (T): N 119.600 119.600 118.184 1.416 RESID 32 (T): HA 4.179 4.179 4.323 -0.144 RESID 32 (T): CA 60.465 60.465 62.775 -2.310 RESID 32 (T): CB 63.211 63.211 69.327 -6.116 RESID 32 (T): H 7.828 7.828 7.819 0.009 RESID 33 (S): N 115.967 115.967 122.087 -6.120 RESID 33 (S): HA 4.179 4.179 4.539 -0.360 RESID 33 (S): C 174.332 174.332 173.547 0.785 RESID 33 (S): CA 60.428 60.428 57.937 2.491 RESID 33 (S): CB 62.209 62.209 62.755 -0.546 RESID 33 (S): H 8.292 8.292 8.527 -0.235 RESID 34 (G): N 106.879 106.879 108.778 -1.899 RESID 34 (G): C 173.709 173.709 173.272 0.437 RESID 34 (G): CA 44.371 44.371 44.336 0.035 RESID 34 (G): H 7.848 7.848 7.498 0.350 RESID 35 (K): N 122.205 122.205 126.560 -4.355 RESID 35 (K): HA 4.310 4.310 4.308 0.002 RESID 35 (K): C 176.262 176.262 175.796 0.466 RESID 35 (K): CA 55.671 55.671 55.220 0.451 RESID 35 (K): CB 34.247 34.247 32.349 1.898 RESID 35 (K): H 8.628 8.628 8.455 0.173 RESID 36 (I): N 120.178 120.178 125.498 -5.320 RESID 36 (I): HA 4.121 4.121 3.850 0.271 RESID 36 (I): C 177.751 177.751 176.737 1.014 RESID 36 (I): CA 58.921 58.921 62.842 -3.921 RESID 36 (I): CB 35.312 35.312 38.093 -2.781 RESID 36 (I): H 8.344 8.344 8.013 0.331 RESID 37 (I): N 122.285 122.285 123.200 -0.915 RESID 37 (I): HA 4.217 4.217 4.529 -0.312 RESID 37 (I): C 176.085 176.085 175.964 0.121 RESID 37 (I): CA 60.942 60.942 61.424 -0.482 RESID 37 (I): CB 39.799 39.799 40.153 -0.354 RESID 37 (I): H 8.460 8.460 8.857 -0.397 RESID 38 (E): N 116.489 116.489 118.500 -2.011 RESID 38 (E): HA 4.169 4.169 4.580 -0.411 RESID 38 (E): C 171.864 171.864 174.182 -2.318 RESID 38 (E): CA 55.976 55.976 55.622 0.354 RESID 38 (E): CB 34.480 34.480 32.714 1.766 RESID 38 (E): H 7.143 7.143 7.704 -0.561 RESID 39 (Y): N 118.418 118.418 117.107 1.311 RESID 39 (Y): HA 5.695 5.695 5.044 0.651 RESID 39 (Y): C 176.190 176.190 174.191 1.999 RESID 39 (Y): CA 56.911 56.911 57.409 -0.498 RESID 39 (Y): CB 43.736 43.736 42.745 0.992 RESID 39 (Y): H 8.860 8.860 8.042 0.818 RESID 40 (S): N 111.613 111.613 113.722 -2.109 RESID 40 (S): HA 5.497 5.497 4.128 1.369 RESID 40 (S): C 172.888 172.888 171.926 0.962 RESID 40 (S): CA 58.729 58.729 56.516 2.213 RESID 40 (S): CB 69.596 69.596 65.255 4.341 RESID 40 (S): H 8.705 8.705 8.259 0.446 RESID 41 (V): N 119.202 119.202 122.194 -2.992 RESID 41 (V): HA 4.836 4.836 4.583 0.253 RESID 41 (V): C 175.106 175.106 174.111 0.995 RESID 41 (V): CA 60.666 60.666 61.402 -0.736 RESID 41 (V): CB 34.691 34.691 34.215 0.476 RESID 41 (V): H 8.428 8.428 7.919 0.509 RESID 42 (Y): N 124.792 124.792 125.665 -0.873 RESID 42 (Y): HA 5.496 5.496 4.917 0.579 RESID 42 (Y): C 174.659 174.659 174.282 0.377 RESID 42 (Y): CA 55.760 55.760 56.553 -0.793 RESID 42 (Y): CB 42.396 42.396 42.088 0.308 RESID 42 (Y): H 9.773 9.773 9.206 0.567 RESID 43 (L): N 123.210 123.210 122.748 0.462 RESID 43 (L): HA 5.253 5.253 4.555 0.698 RESID 43 (L): C 176.296 176.296 174.903 1.393 RESID 43 (L): CA 53.346 53.346 53.515 -0.169 RESID 43 (L): CB 48.549 48.549 45.910 2.639 RESID 43 (L): H 9.368 9.368 8.707 0.661 RESID 44 (A): N 127.556 127.556 128.799 -1.243 RESID 44 (A): HA 4.324 4.324 4.448 -0.124 RESID 44 (A): C 178.318 178.318 176.565 1.753 RESID 44 (A): CA 51.744 51.744 52.492 -0.748 RESID 44 (A): CB 18.649 18.649 18.936 -0.287 RESID 44 (A): H 8.366 8.366 7.768 0.598 RESID 45 (I): N 119.672 119.672 119.257 0.415 RESID 45 (I): HA 4.743 4.743 5.337 -0.594 RESID 45 (I): C 175.937 175.937 174.863 1.074 RESID 45 (I): CA 60.120 60.120 59.377 0.743 RESID 45 (I): CB 41.789 41.789 42.441 -0.652 RESID 45 (I): H 8.599 8.599 8.025 0.574 RESID 46 (Q): N 120.248 120.248 119.031 1.217 RESID 46 (Q): HA 4.407 4.407 4.649 -0.242 RESID 46 (Q): C 176.355 176.355 174.901 1.454 RESID 46 (Q): CA 55.814 55.814 55.161 0.652 RESID 46 (Q): CB 29.840 29.840 28.563 1.277 RESID 46 (Q): H 8.207 8.207 8.483 -0.276 RESID 47 (S): N 117.541 117.541 117.269 0.272 RESID 47 (S): HA 4.445 4.445 4.632 -0.187 RESID 47 (S): C 175.100 175.100 173.572 1.528 RESID 47 (S): CA 57.957 57.957 57.742 0.215 RESID 47 (S): CB 64.188 64.188 64.913 -0.725 RESID 47 (S): H 8.316 8.316 7.594 0.722 RESID 48 (S): N 116.421 116.421 116.726 -0.305 RESID 48 (S): HA 4.446 4.446 4.191 0.255 RESID 48 (S): CA 58.395 58.395 59.755 -1.360 RESID 48 (S): CB 63.932 63.932 63.408 0.524 RESID 48 (S): H 8.096 8.096 8.569 -0.473 RESID 49 (Q): N 120.755 120.755 120.749 0.006 RESID 49 (Q): HA 4.311 4.311 4.472 -0.161 RESID 49 (Q): C 176.420 176.420 174.281 2.139 RESID 49 (Q): CA 55.842 55.842 55.194 0.648 RESID 49 (Q): CB 29.751 29.751 31.721 -1.970 RESID 49 (Q): H 8.308 8.308 8.231 0.077 RESID 50 (A): N 124.199 124.199 123.768 0.431 RESID 50 (A): HA 4.312 4.312 4.819 -0.507 RESID 50 (A): C 178.375 178.375 176.041 2.334 RESID 50 (A): CA 52.620 52.620 51.100 1.520 RESID 50 (A): CB 19.453 19.453 20.653 -1.200 RESID 50 (A): H 8.219 8.219 8.557 -0.338 RESID 51 (S): N 113.652 113.652 114.698 -1.046 RESID 51 (S): HA 4.307 4.307 4.636 -0.329 RESID 51 (S): C 175.739 175.739 173.007 2.732 RESID 51 (S): CA 52.695 52.695 58.233 -5.538 RESID 51 (S): CB 62.104 62.104 65.692 -3.587 RESID 51 (S): H 8.148 8.148 8.530 -0.382 RESID 52 (G): N 109.442 109.442 110.893 -1.451 RESID 52 (G): C 174.511 174.511 172.282 2.229 RESID 52 (G): CA 45.398 45.398 45.332 0.066 RESID 52 (G): H 8.267 8.267 8.038 0.229 RESID 53 (E): N 120.137 120.137 121.808 -1.671 RESID 53 (E): HA 4.553 4.553 4.877 -0.324 RESID 53 (E): CA 54.055 54.055 54.129 -0.074 RESID 53 (E): CB 29.844 29.844 30.072 -0.228 RESID 53 (E): H 7.951 7.951 8.373 -0.422 RESID 54 (P): HA 4.365 4.365 4.572 -0.207 RESID 54 (P): C 177.830 177.830 177.920 -0.090 RESID 54 (P): CA 63.710 63.710 62.578 1.131 RESID 54 (P): CB 32.712 32.712 32.377 0.335 RESID 55 (K): N 119.406 119.406 120.617 -1.211 RESID 55 (K): HA 4.265 4.265 4.329 -0.064 RESID 55 (K): C 177.347 177.347 175.828 1.519 RESID 55 (K): CA 56.697 56.697 56.258 0.439 RESID 55 (K): CB 33.246 33.246 30.232 3.014 RESID 55 (K): H 8.315 8.315 8.582 -0.267 RESID 56 (S): N 114.624 114.624 115.391 -0.767 RESID 56 (S): HA 4.564 4.564 4.205 0.359 RESID 56 (S): C 175.285 175.285 173.760 1.525 RESID 56 (S): CA 60.090 60.090 58.607 1.483 RESID 56 (S): CB 63.305 63.305 62.252 1.053 RESID 56 (S): H 8.090 8.090 8.311 -0.221 RESID 57 (S): N 116.016 116.016 119.164 -3.148 RESID 57 (S): HA 4.455 4.455 4.598 -0.143 RESID 57 (S): C 174.988 174.988 173.524 1.464 RESID 57 (S): CA 58.332 58.332 58.539 -0.207 RESID 57 (S): CB 63.876 63.876 64.114 -0.238 RESID 57 (S): H 8.224 8.224 8.462 -0.238 RESID 58 (T): N 116.090 116.090 118.696 -2.606 RESID 58 (T): HA 4.602 4.602 4.805 -0.203 RESID 58 (T): CA 59.935 59.935 60.433 -0.498 RESID 58 (T): CB 69.773 69.773 69.472 0.301 RESID 58 (T): H 7.939 7.939 7.987 -0.048 RESID 59 (P): HA 4.281 4.281 4.557 -0.276 RESID 59 (P): C 177.272 177.272 175.406 1.866 RESID 59 (P): CA 62.076 62.076 62.662 -0.586 RESID 59 (P): CB 32.778 32.778 30.098 2.680 RESID 60 (A): N 122.319 122.319 125.826 -3.507 RESID 60 (A): HA 4.219 4.219 4.367 -0.148 RESID 60 (A): C 178.277 178.277 175.724 2.553 RESID 60 (A): CA 52.500 52.500 51.896 0.604 RESID 60 (A): CB 19.459 19.459 20.512 -1.053 RESID 60 (A): H 8.156 8.156 7.642 0.514 RESID 61 (Q): N 117.680 117.680 121.733 -4.053 RESID 61 (Q): HA 4.278 4.278 4.146 0.132 RESID 61 (Q): C 176.148 176.148 174.554 1.594 RESID 61 (Q): CA 55.525 55.525 55.995 -0.470 RESID 61 (Q): CB 30.044 30.044 29.240 0.804 RESID 61 (Q): H 8.016 8.016 8.194 -0.178 RESID 62 (L): N 121.805 121.805 121.042 0.763 RESID 62 (L): HA 4.129 4.129 4.391 -0.262 RESID 62 (L): C 176.202 176.202 174.813 1.389 RESID 62 (L): CA 54.574 54.574 53.373 1.201 RESID 62 (L): CB 43.290 43.290 43.869 -0.579 RESID 62 (L): H 7.968 7.968 7.943 0.025 RESID 63 (A): N 124.947 124.947 123.576 1.371 RESID 63 (A): HA 4.496 4.496 4.466 0.030 RESID 63 (A): C 176.252 176.252 175.891 0.361 RESID 63 (A): CA 50.798 50.798 51.782 -0.984 RESID 63 (A): CB 20.646 20.646 20.239 0.407 RESID 63 (A): H 8.434 8.434 7.898 0.536 RESID 64 (F): N 117.099 117.099 121.034 -3.935 RESID 64 (F): HA 5.084 5.084 5.073 0.011 RESID 64 (F): C 176.403 176.403 174.877 1.526 RESID 64 (F): CA 57.733 57.733 55.241 2.492 RESID 64 (F): CB 42.810 42.810 42.815 -0.005 RESID 64 (F): H 8.446 8.446 8.439 0.007 RESID 65 (M): N 120.470 120.470 119.995 0.475 RESID 65 (M): HA 4.902 4.902 4.451 0.451 RESID 65 (M): CA 53.984 53.984 56.398 -2.414 RESID 65 (M): CB 36.825 36.825 33.351 3.474 RESID 65 (M): H 9.050 9.050 8.419 0.631 RESID 66 (R): N 120.685 120.685 116.954 3.731 RESID 66 (R): HA 4.143 4.143 4.135 0.008 RESID 66 (R): C 176.916 176.916 175.574 1.342 RESID 66 (R): CA 57.962 57.962 57.029 0.933 RESID 66 (R): CB 31.072 31.072 27.142 3.930 RESID 66 (R): H 7.540 7.540 8.398 -0.858 RESID 67 (V): N 117.677 117.677 111.909 5.768 RESID 67 (V): HA 4.714 4.714 3.926 0.788 RESID 67 (V): C 175.777 175.777 175.609 0.168 RESID 67 (V): CA 60.919 60.919 63.668 -2.749 RESID 67 (V): CB 33.414 33.414 31.221 2.193 RESID 67 (V): H 8.859 8.859 7.979 0.880 RESID 68 (Y): N 120.707 120.707 120.175 0.532 RESID 68 (Y): HA 4.777 4.777 4.279 0.498 RESID 68 (Y): C 173.712 173.712 176.706 -2.994 RESID 68 (Y): CA 58.305 58.305 59.889 -1.584 RESID 68 (Y): CB 43.056 43.056 39.640 3.416 RESID 68 (Y): H 7.539 7.539 7.552 -0.013 RESID 69 (C): N 127.927 127.927 117.096 10.831 RESID 69 (C): HA 5.069 5.069 3.686 1.383 RESID 69 (C): C 174.094 174.094 174.486 -0.392 RESID 69 (C): CA 57.190 57.190 59.066 -1.876 RESID 69 (C): CB 27.990 27.990 25.633 2.357 RESID 69 (C): H 7.601 7.601 6.932 0.669 RESID 70 (G): N 114.822 114.822 109.298 5.524 RESID 70 (G): CA 46.146 46.146 43.663 2.483 RESID 70 (G): H 8.336 8.336 7.792 0.544 RESID 71 (P): HA 4.548 4.548 4.393 0.155 RESID 71 (P): CB 32.664 32.664 32.000 0.664 RESID 72 (S): N 112.451 112.451 113.494 -1.043 RESID 72 (S): HA 4.850 4.850 4.750 0.100 RESID 72 (S): CA 56.874 56.874 54.621 2.253 RESID 72 (S): CB 63.248 63.248 64.291 -1.043 RESID 72 (S): H 7.327 7.327 7.597 -0.270 RESID 73 (P): HA 4.193 4.193 4.657 -0.464 RESID 73 (P): CA 63.555 63.555 62.967 0.588 RESID 73 (P): CB 32.236 32.236 32.340 -0.104 RESID 74 (S): N 111.450 111.450 109.988 1.462 RESID 74 (S): HA 3.907 3.907 4.281 -0.374 RESID 74 (S): CA 56.710 56.710 58.936 -2.226 RESID 74 (S): CB 64.647 64.647 61.391 3.256 RESID 74 (S): H 6.909 6.909 8.769 -1.860 RESID 75 (C): N 124.103 124.103 116.703 7.400 RESID 75 (C): HA 3.559 3.559 4.459 -0.900 RESID 75 (C): C 171.568 171.568 175.728 -4.160 RESID 75 (C): CA 62.200 62.200 57.938 4.263 RESID 75 (C): CB 26.251 26.251 28.138 -1.887 RESID 75 (C): H 6.017 6.017 7.975 -1.958 RESID 76 (L): N 121.191 121.191 127.094 -5.903 RESID 76 (L): HA 4.823 4.823 4.354 0.469 RESID 76 (L): C 176.786 176.786 176.448 0.338 RESID 76 (L): CA 53.365 53.365 55.630 -2.265 RESID 76 (L): CB 44.226 44.226 42.803 1.423 RESID 76 (L): H 8.015 8.015 8.521 -0.506 RESID 77 (V): N 126.347 126.347 125.206 1.141 RESID 77 (V): HA 4.252 4.252 4.397 -0.145 RESID 77 (V): C 175.529 175.529 174.776 0.753 RESID 77 (V): CA 61.651 61.651 61.433 0.218 RESID 77 (V): CB 32.676 32.676 33.814 -1.138 RESID 77 (V): H 9.084 9.084 8.944 0.140 RESID 78 (Q): N 124.566 124.566 127.072 -2.506 RESID 78 (Q): HA 4.515 4.515 4.463 0.052 RESID 78 (Q): C 178.805 178.805 177.681 1.124 RESID 78 (Q): CA 56.916 56.916 56.743 0.173 RESID 78 (Q): CB 30.398 30.398 29.470 0.928 RESID 78 (Q): H 8.908 8.908 8.967 -0.059 RESID 79 (S): N 116.974 116.974 118.650 -1.676 RESID 79 (S): HA 4.087 4.087 4.213 -0.126 RESID 79 (S): C 177.179 177.179 176.296 0.883 RESID 79 (S): CA 62.454 62.454 61.575 0.879 RESID 79 (S): CB 62.787 62.787 63.051 -0.264 RESID 79 (S): H 8.458 8.458 9.025 -0.567 RESID 80 (S): N 114.734 114.734 119.014 -4.280 RESID 80 (S): HA 4.211 4.211 4.140 0.071 RESID 80 (S): C 177.853 177.853 176.057 1.796 RESID 80 (S): CA 61.190 61.190 61.123 0.067 RESID 80 (S): CB 62.358 62.358 62.910 -0.552 RESID 80 (S): H 8.537 8.537 8.728 -0.191 RESID 81 (S): N 117.137 117.137 115.967 1.170 RESID 81 (S): HA 4.455 4.455 4.374 0.081 RESID 81 (S): C 175.702 175.702 176.275 -0.573 RESID 81 (S): CA 61.433 61.433 61.135 0.298 RESID 81 (S): CB 63.130 63.130 63.597 -0.467 RESID 81 (S): H 7.514 7.514 7.700 -0.186 RESID 82 (L): N 117.548 117.548 122.797 -5.249 RESID 82 (L): HA 4.033 4.033 4.159 -0.126 RESID 82 (L): C 179.445 179.445 179.131 0.314 RESID 82 (L): CA 56.702 56.702 57.343 -0.641 RESID 82 (L): CB 41.788 41.788 40.561 1.227 RESID 82 (L): H 7.629 7.629 7.537 0.092 RESID 83 (S): N 113.258 113.258 115.810 -2.552 RESID 83 (S): HA 4.214 4.214 4.158 0.056 RESID 83 (S): C 175.256 175.256 175.536 -0.280 RESID 83 (S): CA 61.192 61.192 61.571 -0.379 RESID 83 (S): CB 63.544 63.544 63.130 0.414 RESID 83 (S): H 7.805 7.805 8.792 -0.987 RESID 84 (N): N 116.565 116.565 116.849 -0.284 RESID 84 (N): HA 4.922 4.922 4.715 0.207 RESID 84 (N): C 175.063 175.063 174.587 0.476 RESID 84 (N): CA 52.672 52.672 53.753 -1.081 RESID 84 (N): CB 39.691 39.691 39.444 0.247 RESID 84 (N): H 7.612 7.612 7.860 -0.248 RESID 85 (A): N 119.819 119.819 122.975 -3.156 RESID 85 (A): HA 4.249 4.249 4.449 -0.200 RESID 85 (A): C 178.113 178.113 176.927 1.186 RESID 85 (A): CA 53.065 53.065 52.313 0.752 RESID 85 (A): CB 19.820 19.820 18.822 0.998 RESID 85 (A): H 7.558 7.558 7.390 0.168 RESID 86 (H): N 118.388 118.388 125.212 -6.824 RESID 86 (H): HA 4.405 4.405 4.711 -0.306 RESID 86 (H): C 175.333 175.333 174.586 0.747 RESID 86 (H): CA 55.619 55.619 55.178 0.441 RESID 86 (H): CB 29.198 29.198 32.448 -3.250 RESID 86 (H): H 8.280 8.280 8.598 -0.318 RESID 87 (I): N 126.618 126.618 123.895 2.723 RESID 87 (I): HA 4.055 4.055 4.432 -0.377 RESID 87 (I): C 174.718 174.718 175.492 -0.774 RESID 87 (I): CA 59.427 59.427 58.252 1.175 RESID 87 (I): CB 37.442 37.442 39.001 -1.559 RESID 87 (I): H 7.873 7.873 7.934 -0.061 RESID 88 (D): N 124.684 124.684 125.984 -1.300 RESID 88 (D): HA 4.512 4.512 4.462 0.050 RESID 88 (D): C 176.506 176.506 175.351 1.155 RESID 88 (D): CA 53.237 53.237 54.395 -1.159 RESID 88 (D): CB 43.761 43.761 41.145 2.616 RESID 88 (D): H 8.572 8.572 8.856 -0.284 RESID 89 (Y): N 122.959 122.959 126.155 -3.196 RESID 89 (Y): HA 4.379 4.379 4.611 -0.232 RESID 89 (Y): C 176.631 176.631 176.056 0.575 RESID 89 (Y): CA 58.629 58.629 57.609 1.020 RESID 89 (Y): CB 38.462 38.462 38.724 -0.262 RESID 89 (Y): H 8.533 8.533 8.523 0.010 RESID 90 (T): N 115.232 115.232 111.954 3.278 RESID 90 (T): HA 3.974 3.974 4.567 -0.593 RESID 90 (T): C 176.298 176.298 175.493 0.805 RESID 90 (T): CA 65.610 65.610 63.041 2.568 RESID 90 (T): CB 68.758 68.758 69.844 -1.086 RESID 90 (T): H 8.024 8.024 8.873 -0.849 RESID 91 (T): N 112.253 112.253 114.309 -2.056 RESID 91 (T): HA 4.290 4.290 4.529 -0.239 RESID 91 (T): C 174.644 174.644 174.070 0.574 RESID 91 (T): CA 61.288 61.288 62.466 -1.178 RESID 91 (T): CB 69.418 69.418 70.776 -1.358 RESID 91 (T): H 8.013 8.013 8.317 -0.304 RESID 92 (K): N 121.833 121.833 121.214 0.619 RESID 92 (K): HA 4.459 4.459 4.721 -0.262 RESID 92 (K): CA 54.432 54.432 53.188 1.244 RESID 92 (K): CB 29.423 29.423 35.212 -5.789 RESID 92 (K): H 7.883 7.883 8.346 -0.463 RESID 93 (P): HA 4.211 4.211 4.588 -0.377 RESID 93 (P): C 176.775 176.775 175.568 1.207 RESID 93 (P): CA 63.385 63.385 62.829 0.556 RESID 93 (P): CB 32.214 32.214 30.957 1.257 RESID 94 (A): N 122.487 122.487 124.987 -2.500 RESID 94 (A): HA 4.865 4.865 4.806 0.059 RESID 94 (A): C 175.790 175.790 175.343 0.447 RESID 94 (A): CA 51.011 51.011 50.528 0.483 RESID 94 (A): CB 22.840 22.840 22.583 0.257 RESID 94 (A): H 8.072 8.072 7.675 0.397 RESID 95 (I): N 120.526 120.526 121.228 -0.702 RESID 95 (I): HA 4.291 4.291 4.294 -0.003 RESID 95 (I): C 175.063 175.063 175.597 -0.534 RESID 95 (I): CA 60.430 60.430 60.912 -0.482 RESID 95 (I): CB 40.656 40.656 38.991 1.665 RESID 95 (I): H 8.099 8.099 7.976 0.123 RESID 96 (I): N 126.053 126.053 126.967 -0.914 RESID 96 (I): HA 4.954 4.954 4.395 0.559 RESID 96 (I): C 175.609 175.609 175.267 0.342 RESID 96 (I): CA 60.290 60.290 59.771 0.519 RESID 96 (I): CB 39.899 39.899 36.979 2.920 RESID 96 (I): H 9.393 9.393 8.658 0.735 RESID 97 (F): N 120.455 120.455 126.787 -6.332 RESID 97 (F): HA 6.017 6.017 5.089 0.928 RESID 97 (F): C 177.044 177.044 174.812 2.232 RESID 97 (F): CA 55.769 55.769 56.563 -0.794 RESID 97 (F): CB 43.686 43.686 42.971 0.715 RESID 97 (F): H 8.626 8.626 9.158 -0.532 RESID 98 (R): N 117.253 117.253 122.631 -5.378 RESID 98 (R): HA 5.441 5.441 5.112 0.329 RESID 98 (R): C 176.125 176.125 174.853 1.272 RESID 98 (R): CA 54.963 54.963 54.916 0.047 RESID 98 (R): CB 35.621 35.621 32.264 3.357 RESID 98 (R): H 9.041 9.041 8.668 0.373 RESID 99 (I): N 120.894 120.894 124.773 -3.879 RESID 99 (I): HA 5.019 5.019 4.982 0.037 RESID 99 (I): C 174.486 174.486 174.028 0.458 RESID 99 (I): CA 60.934 60.934 60.112 0.822 RESID 99 (I): CB 41.415 41.415 42.077 -0.662 RESID 99 (I): H 8.499 8.499 8.282 0.217 RESID 100 (A): N 127.368 127.368 127.378 -0.010 RESID 100 (A): HA 4.888 4.888 4.918 -0.030 RESID 100 (A): C 175.044 175.044 175.184 -0.140 RESID 100 (A): CA 51.356 51.356 50.770 0.585 RESID 100 (A): CB 24.590 24.590 22.939 1.651 RESID 100 (A): H 8.779 8.779 7.940 0.839 RESID 101 (A): N 123.472 123.472 123.533 -0.061 RESID 101 (A): HA 5.118 5.118 2.692 2.426 RESID 101 (A): C 174.314 174.314 177.342 -3.028 RESID 101 (A): CA 50.568 50.568 51.249 -0.681 RESID 101 (A): CB 24.621 24.621 18.858 5.763 RESID 101 (A): H 9.955 9.955 8.322 1.633 RESID 102 (R): N 119.295 119.295 126.802 -7.507 RESID 102 (R): HA 4.591 4.591 3.814 0.777 RESID 102 (R): C 176.649 176.649 174.697 1.952 RESID 102 (R): CA 54.071 54.071 53.794 0.277 RESID 102 (R): CB 33.170 33.170 28.634 4.536 RESID 102 (R): H 8.474 8.474 7.675 0.799 RESID 103 (N): N 124.198 124.198 121.070 3.128 RESID 103 (N): HA 5.454 5.454 5.139 0.315 RESID 103 (N): C 176.327 176.327 176.115 0.212 RESID 103 (N): CA 51.304 51.304 51.510 -0.206 RESID 103 (N): CB 39.659 39.659 40.753 -1.094 RESID 103 (N): H 7.816 7.816 7.958 -0.142 RESID 104 (E): N 115.270 115.270 120.316 -5.046 RESID 104 (E): HA 3.853 3.853 3.855 -0.002 RESID 104 (E): C 177.716 177.716 176.779 0.937 RESID 104 (E): CA 59.905 59.905 59.422 0.483 RESID 104 (E): CB 29.164 29.164 29.300 -0.136 RESID 104 (E): H 9.416 9.416 8.367 1.049 RESID 105 (K): N 116.576 116.576 114.074 2.502 RESID 105 (K): HA 4.262 4.262 4.315 -0.053 RESID 105 (K): C 177.667 177.667 176.678 0.989 RESID 105 (K): CA 57.055 57.055 55.761 1.294 RESID 105 (K): CB 33.051 33.051 32.259 0.792 RESID 105 (K): H 7.737 7.737 7.814 -0.077 RESID 106 (G): N 104.067 104.067 106.929 -2.862 RESID 106 (G): C 172.796 172.796 173.872 -1.076 RESID 106 (G): CA 45.916 45.916 44.191 1.725 RESID 106 (G): H 7.906 7.906 7.813 0.093 RESID 107 (Y): N 117.296 117.296 122.079 -4.783 RESID 107 (Y): HA 4.749 4.749 4.701 0.048 RESID 107 (Y): C 178.772 178.772 176.380 2.392 RESID 107 (Y): CA 59.800 59.800 58.036 1.764 RESID 107 (Y): CB 40.566 40.566 35.849 4.717 RESID 107 (Y): H 8.378 8.378 8.677 -0.299 RESID 108 (G): N 107.379 107.379 109.179 -1.800 RESID 108 (G): CA 44.262 44.262 45.408 -1.146 RESID 108 (G): H 8.651 8.651 8.130 0.521 RESID 109 (P): CA 61.945 61.945 63.049 -1.104 RESID 110 (A): HA 4.871 4.871 4.584 0.287 RESID 110 (A): C 179.404 179.404 176.732 2.672 RESID 110 (A): CA 50.268 50.268 51.518 -1.250 RESID 110 (A): CB 20.115 20.115 21.646 -1.532 RESID 111 (T): N 118.432 118.432 121.885 -3.453 RESID 111 (T): HA 4.396 4.396 4.395 0.001 RESID 111 (T): C 173.449 173.449 174.064 -0.615 RESID 111 (T): CA 61.721 61.721 62.106 -0.385 RESID 111 (T): CB 69.967 69.967 69.471 0.496 RESID 111 (T): H 8.810 8.810 8.665 0.145 RESID 112 (Q): N 127.590 127.590 128.871 -1.281 RESID 112 (Q): HA 5.337 5.337 4.524 0.813 RESID 112 (Q): C 175.442 175.442 175.196 0.246 RESID 112 (Q): CA 54.803 54.803 56.770 -1.968 RESID 112 (Q): CB 31.753 31.753 29.384 2.369 RESID 112 (Q): H 8.698 8.698 8.727 -0.029 RESID 113 (V): N 123.646 123.646 127.064 -3.418 RESID 113 (V): HA 4.574 4.574 4.588 -0.014 RESID 113 (V): C 173.891 173.891 174.638 -0.747 RESID 113 (V): CA 60.284 60.284 60.727 -0.443 RESID 113 (V): CB 36.064 36.064 35.172 0.892 RESID 113 (V): H 9.101 9.101 9.209 -0.108 RESID 114 (R): N 122.944 122.944 122.307 0.637 RESID 114 (R): HA 4.933 4.933 5.468 -0.535 RESID 114 (R): C 175.683 175.683 175.622 0.061 RESID 114 (R): CA 54.749 54.749 55.106 -0.357 RESID 114 (R): CB 32.053 32.053 32.817 -0.764 RESID 114 (R): H 8.434 8.434 8.687 -0.253 RESID 115 (W): N 126.067 126.067 125.432 0.635 RESID 115 (W): HA 5.257 5.257 4.966 0.291 RESID 115 (W): CA 54.521 54.521 55.337 -0.816 RESID 115 (W): CB 30.048 30.048 29.466 0.582 RESID 115 (W): H 9.944 9.944 8.851 1.093 RESID 116 (L): N 130.031 130.031 126.238 3.793 RESID 116 (L): HA 4.263 4.263 4.195 0.068 RESID 116 (L): CA 55.697 55.697 54.740 0.956 RESID 116 (L): CB 41.727 41.727 42.763 -1.036 RESID 116 (L): H 8.722 8.722 8.208 0.514 RESID 117 (Q): N 124.737 124.737 114.963 9.774 RESID 117 (Q): HA 4.048 4.048 3.942 0.106 RESID 117 (Q): CA 57.436 57.436 56.845 0.591 RESID 117 (Q): CB 31.668 31.668 28.432 3.236 RESID 117 (Q): H 7.453 7.453 8.641 -1.188 RESID 118 (E): N 118.531 118.531 118.037 0.494 RESID 118 (E): HA 3.395 3.395 4.268 -0.873 RESID 118 (E): CA 54.682 54.682 55.602 -0.920 RESID 118 (E): CB 29.372 29.372 30.178 -0.806 RESID 118 (E): H 7.891 7.891 8.165 -0.274 RESID 119 (T): N 121.831 121.831 112.021 9.810 RESID 119 (T): HA 4.267 4.267 4.653 -0.386 RESID 119 (T): CA 55.604 55.604 60.993 -5.389 RESID 119 (T): CB 69.285 69.285 70.785 -1.500 RESID 119 (T): H 7.892 7.892 7.778 0.114 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.105 ----- ----- RESID 8 (G): -6.972 ----- ----- -0.591 ----- -0.012 RESID 9 (A): -2.320 0.108 ----- -0.279 -1.675 0.054 RESID 10 (P): ----- -0.344 ----- 0.139 0.716 ----- RESID 11 (C): -5.450 0.263 -2.111 -0.405 1.045 -0.443 RESID 12 (A): -1.551 -0.059 -0.852 -0.324 0.131 -0.041 RESID 13 (I): -1.159 0.282 1.278 -0.086 -0.444 0.105 RESID 14 (K): 1.434 0.085 1.124 1.605 -0.331 0.573 RESID 15 (I): -1.291 0.138 1.128 0.847 0.070 -0.104 RESID 16 (S): -0.569 0.013 0.810 -0.451 -0.862 0.687 RESID 17 (K): -1.225 0.128 -0.142 -0.220 1.180 0.041 RESID 18 (S): 2.836 0.147 ----- 1.904 0.070 -0.099 RESID 19 (P): ----- -0.106 0.995 1.193 -0.106 ----- RESID 20 (D): -4.893 0.014 0.859 -0.660 -1.272 -0.197 RESID 21 (G): 0.519 ----- 0.498 0.084 ----- 0.105 RESID 22 (A): -0.226 -0.366 0.251 0.130 -0.462 0.232 RESID 23 (H): -1.862 0.538 0.362 -2.871 -0.714 0.413 RESID 24 (L): 4.784 0.556 1.477 1.638 -0.419 0.258 RESID 25 (T): -1.912 -0.003 0.767 1.057 0.522 0.616 RESID 26 (W): -2.764 0.004 -1.235 0.441 -2.811 -1.103 RESID 27 (E): -2.625 -0.156 ----- -0.666 -2.059 -0.024 RESID 28 (P): ----- -0.717 ----- 4.224 0.761 ----- RESID 29 (P): ----- -0.102 ----- -1.895 0.734 ----- RESID 30 (S): -0.277 -0.326 ----- -2.435 1.934 -0.326 RESID 31 (V): 0.031 0.007 ----- -1.607 0.576 0.487 RESID 32 (T): 1.416 -0.144 ----- -2.310 -6.116 0.009 RESID 33 (S): -6.120 -0.360 0.785 2.491 -0.546 -0.235 RESID 34 (G): -1.899 ----- 0.437 0.035 ----- 0.350 RESID 35 (K): -4.355 0.002 0.466 0.451 1.898 0.173 RESID 36 (I): -5.320 0.271 1.014 -3.921 -2.781 0.331 RESID 37 (I): -0.915 -0.312 0.121 -0.482 -0.354 -0.397 RESID 38 (E): -2.011 -0.411 -2.318 0.354 1.766 -0.561 RESID 39 (Y): 1.311 0.651 1.999 -0.498 0.992 0.818 RESID 40 (S): -2.109 1.369 0.962 2.213 4.341 0.446 RESID 41 (V): -2.992 0.253 0.995 -0.736 0.476 0.509 RESID 42 (Y): -0.873 0.579 0.377 -0.793 0.308 0.567 RESID 43 (L): 0.462 0.698 1.393 -0.169 2.639 0.661 RESID 44 (A): -1.243 -0.124 1.753 -0.748 -0.287 0.598 RESID 45 (I): 0.415 -0.594 1.074 0.743 -0.652 0.574 RESID 46 (Q): 1.217 -0.242 1.454 0.652 1.277 -0.276 RESID 47 (S): 0.272 -0.187 1.528 0.215 -0.725 0.722 RESID 48 (S): -0.305 0.255 ----- -1.360 0.524 -0.473 RESID 49 (Q): 0.006 -0.161 2.139 0.648 -1.970 0.077 RESID 50 (A): 0.431 -0.507 2.334 1.520 -1.200 -0.338 RESID 51 (S): -1.046 -0.329 2.732 -5.538 -3.587 -0.382 RESID 52 (G): -1.451 ----- 2.229 0.066 ----- 0.229 RESID 53 (E): -1.671 -0.324 ----- -0.074 -0.228 -0.422 RESID 54 (P): ----- -0.207 -0.090 1.131 0.335 ----- RESID 55 (K): -1.211 -0.064 1.519 0.439 3.014 -0.267 RESID 56 (S): -0.767 0.359 1.525 1.483 1.053 -0.221 RESID 57 (S): -3.148 -0.143 1.464 -0.207 -0.238 -0.238 RESID 58 (T): -2.606 -0.203 ----- -0.498 0.301 -0.048 RESID 59 (P): ----- -0.276 1.866 -0.586 2.680 ----- RESID 60 (A): -3.507 -0.148 2.553 0.604 -1.053 0.514 RESID 61 (Q): -4.053 0.132 1.594 -0.470 0.804 -0.178 RESID 62 (L): 0.763 -0.262 1.389 1.201 -0.579 0.025 RESID 63 (A): 1.371 0.030 0.361 -0.984 0.407 0.536 RESID 64 (F): -3.935 0.011 1.526 2.492 -0.005 0.007 RESID 65 (M): 0.475 0.451 ----- -2.414 3.474 0.631 RESID 66 (R): 3.731 0.008 1.342 0.933 3.930 -0.858 RESID 67 (V): 5.768 0.788 0.168 -2.749 2.193 0.880 RESID 68 (Y): 0.532 0.498 -2.994 -1.584 3.416 -0.013 RESID 69 (C): 10.831 1.383 -0.392 -1.876 2.357 0.669 RESID 70 (G): 5.524 ----- ----- 2.483 ----- 0.544 RESID 71 (P): ----- 0.155 ----- ----- 0.664 ----- RESID 72 (S): -1.043 0.100 ----- 2.253 -1.043 -0.270 RESID 73 (P): ----- -0.464 ----- 0.588 -0.104 ----- RESID 74 (S): 1.462 -0.374 ----- -2.226 3.256 -1.860 RESID 75 (C): 7.400 -0.900 -4.160 4.263 -1.887 -1.958 RESID 76 (L): -5.903 0.469 0.338 -2.265 1.423 -0.506 RESID 77 (V): 1.141 -0.145 0.753 0.218 -1.138 0.140 RESID 78 (Q): -2.506 0.052 1.124 0.173 0.928 -0.059 RESID 79 (S): -1.676 -0.126 0.883 0.879 -0.264 -0.567 RESID 80 (S): -4.280 0.071 1.796 0.067 -0.552 -0.191 RESID 81 (S): 1.170 0.081 -0.573 0.298 -0.467 -0.186 RESID 82 (L): -5.249 -0.126 0.314 -0.641 1.227 0.092 RESID 83 (S): -2.552 0.056 -0.280 -0.379 0.414 -0.987 RESID 84 (N): -0.284 0.207 0.476 -1.081 0.247 -0.248 RESID 85 (A): -3.156 -0.200 1.186 0.752 0.998 0.168 RESID 86 (H): -6.824 -0.306 0.747 0.441 -3.250 -0.318 RESID 87 (I): 2.723 -0.377 -0.774 1.175 -1.559 -0.061 RESID 88 (D): -1.300 0.050 1.155 -1.159 2.616 -0.284 RESID 89 (Y): -3.196 -0.232 0.575 1.020 -0.262 0.010 RESID 90 (T): 3.278 -0.593 0.805 2.568 -1.086 -0.849 RESID 91 (T): -2.056 -0.239 0.574 -1.178 -1.358 -0.304 RESID 92 (K): 0.619 -0.262 ----- 1.244 -5.789 -0.463 RESID 93 (P): ----- -0.377 1.207 0.556 1.257 ----- RESID 94 (A): -2.500 0.059 0.447 0.483 0.257 0.397 RESID 95 (I): -0.702 -0.003 -0.534 -0.482 1.665 0.123 RESID 96 (I): -0.914 0.559 0.342 0.519 2.920 0.735 RESID 97 (F): -6.332 0.928 2.232 -0.794 0.715 -0.532 RESID 98 (R): -5.378 0.329 1.272 0.047 3.357 0.373 RESID 99 (I): -3.879 0.037 0.458 0.822 -0.662 0.217 RESID 100 (A): -0.010 -0.030 -0.140 0.585 1.651 0.839 RESID 101 (A): -0.061 2.426 -3.028 -0.681 5.763 1.633 RESID 102 (R): -7.507 0.777 1.952 0.277 4.536 0.799 RESID 103 (N): 3.128 0.315 0.212 -0.206 -1.094 -0.142 RESID 104 (E): -5.046 -0.002 0.937 0.483 -0.136 1.049 RESID 105 (K): 2.502 -0.053 0.989 1.294 0.792 -0.077 RESID 106 (G): -2.862 ----- -1.076 1.725 ----- 0.093 RESID 107 (Y): -4.783 0.048 2.392 1.764 4.717 -0.299 RESID 108 (G): -1.800 ----- ----- -1.146 ----- 0.521 RESID 109 (P): ----- ----- ----- -1.104 ----- ----- RESID 110 (A): ----- 0.287 2.672 -1.250 -1.532 ----- RESID 111 (T): -3.453 0.001 -0.615 -0.385 0.496 0.145 RESID 112 (Q): -1.281 0.813 0.246 -1.968 2.369 -0.029 RESID 113 (V): -3.418 -0.014 -0.747 -0.443 0.892 -0.108 RESID 114 (R): 0.637 -0.535 0.061 -0.357 -0.764 -0.253 RESID 115 (W): 0.635 0.291 ----- -0.816 0.582 1.093 RESID 116 (L): 3.793 0.068 ----- 0.956 -1.036 0.514 RESID 117 (Q): 9.774 0.106 ----- 0.591 3.236 -1.188 RESID 118 (E): 0.494 -0.873 ----- -0.920 -0.806 -0.274 RESID 119 (T): 9.810 -0.386 ----- -5.389 -1.500 0.114 DATA CS_STAT_INFO N RMS: 3.514 ppm Count: 102 Average Difference: 0.840 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 105 Average Difference: -0.040 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 85 Average Difference: -0.620 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 5.770 ppm Count: 113 Average Difference: 0.557 +/- 5.769 ppm DATA CS_STAT_INFO CB RMS: 1.970 ppm Count: 105 Average Difference: -0.326 +/- 1.952 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 102 Average Difference: -0.027 +/- 0.560 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.812 -2.940 RESID 6 (F): HA 4.790 4.790 4.651 0.139 RESID 6 (F): CA 56.026 56.026 56.730 -0.704 RESID 6 (F): CB 38.260 38.260 39.760 -1.500 RESID 6 (F): H 7.818 7.818 8.730 -0.912 RESID 7 (P): CA 4.186 4.186 62.783 -58.597 RESID 8 (G): N 101.657 101.657 110.528 -8.871 RESID 8 (G): CA 44.176 44.176 45.678 -1.502 RESID 8 (G): H 7.927 7.927 7.857 0.070 RESID 9 (A): N 120.767 120.767 125.995 -5.228 RESID 9 (A): HA 4.865 4.865 5.031 -0.166 RESID 9 (A): CA 50.198 50.198 50.210 -0.012 RESID 9 (A): CB 18.937 18.937 21.164 -2.227 RESID 9 (A): H 8.235 8.235 7.983 0.252 RESID 10 (P): HA 4.357 4.357 4.734 -0.377 RESID 10 (P): CA 63.312 63.312 62.584 0.729 RESID 10 (P): CB 32.811 32.811 32.625 0.186 RESID 11 (C): N 114.905 114.905 116.821 -1.916 RESID 11 (C): HA 4.938 4.938 4.706 0.232 RESID 11 (C): C 172.706 172.706 174.622 -1.916 RESID 11 (C): CA 56.838 56.838 57.622 -0.784 RESID 11 (C): CB 32.139 32.139 31.257 0.882 RESID 11 (C): H 8.084 8.084 7.780 0.304 RESID 12 (A): N 120.844 120.844 120.864 -0.020 RESID 12 (A): HA 3.927 3.927 4.057 -0.130 RESID 12 (A): C 176.005 176.005 176.776 -0.771 RESID 12 (A): CA 52.764 52.764 53.369 -0.605 RESID 12 (A): CB 17.596 17.596 17.611 -0.015 RESID 12 (A): H 8.535 8.535 8.543 -0.008 RESID 13 (I): N 116.800 116.800 118.733 -1.933 RESID 13 (I): HA 4.453 4.453 4.010 0.443 RESID 13 (I): C 177.506 177.506 175.834 1.672 RESID 13 (I): CA 62.335 62.335 62.455 -0.119 RESID 13 (I): CB 37.868 37.868 38.513 -0.645 RESID 13 (I): H 7.802 7.802 7.800 0.002 RESID 14 (K): N 129.030 129.030 127.540 1.490 RESID 14 (K): HA 4.597 4.597 4.613 -0.016 RESID 14 (K): C 175.508 175.508 174.762 0.746 RESID 14 (K): CA 55.552 55.552 55.248 0.304 RESID 14 (K): CB 35.288 35.288 34.656 0.632 RESID 14 (K): H 9.249 9.249 8.439 0.810 RESID 15 (I): N 121.333 121.333 125.201 -3.868 RESID 15 (I): HA 4.584 4.584 4.592 -0.008 RESID 15 (I): C 175.983 175.983 175.741 0.242 RESID 15 (I): CA 60.808 60.808 59.938 0.870 RESID 15 (I): CB 40.620 40.620 40.036 0.584 RESID 15 (I): H 8.231 8.231 8.572 -0.341 RESID 16 (S): N 120.251 120.251 122.051 -1.800 RESID 16 (S): HA 4.933 4.933 5.353 -0.420 RESID 16 (S): C 173.725 173.725 172.857 0.868 RESID 16 (S): CA 56.656 56.656 57.347 -0.691 RESID 16 (S): CB 65.750 65.750 66.900 -1.150 RESID 16 (S): H 8.694 8.694 8.669 0.025 RESID 17 (K): N 124.155 124.155 124.827 -0.672 RESID 17 (K): HA 4.660 4.660 4.314 0.346 RESID 17 (K): C 175.815 175.815 175.659 0.156 RESID 17 (K): CA 57.275 57.275 57.070 0.205 RESID 17 (K): CB 34.566 34.566 33.910 0.656 RESID 17 (K): H 8.985 8.985 9.039 -0.054 RESID 18 (S): N 121.663 121.663 116.593 5.070 RESID 18 (S): HA 5.076 5.076 4.745 0.331 RESID 18 (S): CA 56.676 56.676 55.780 0.896 RESID 18 (S): CB 64.993 64.993 64.659 0.334 RESID 18 (S): H 8.555 8.555 8.676 -0.121 RESID 19 (P): HA 4.334 4.334 4.269 0.065 RESID 19 (P): C 177.406 177.406 177.569 -0.163 RESID 19 (P): CA 65.489 65.489 65.410 0.078 RESID 19 (P): CB 32.065 32.065 31.879 0.186 RESID 20 (D): N 110.573 110.573 117.897 -7.324 RESID 20 (D): HA 4.679 4.679 4.559 0.120 RESID 20 (D): C 176.667 176.667 176.170 0.497 RESID 20 (D): CA 53.558 53.558 55.049 -1.491 RESID 20 (D): CB 41.423 41.423 41.163 0.260 RESID 20 (D): H 8.019 8.019 8.443 -0.424 RESID 21 (G): N 107.592 107.592 104.450 3.142 RESID 21 (G): C 172.365 172.365 171.896 0.469 RESID 21 (G): CA 45.730 45.730 44.947 0.783 RESID 21 (G): H 7.623 7.623 7.307 0.316 RESID 22 (A): N 123.764 123.764 123.110 0.654 RESID 22 (A): HA 4.787 4.787 5.130 -0.343 RESID 22 (A): C 175.801 175.801 176.563 -0.762 RESID 22 (A): CA 50.779 50.779 50.186 0.593 RESID 22 (A): CB 21.134 21.134 20.715 0.419 RESID 22 (A): H 8.704 8.704 8.463 0.241 RESID 23 (H): N 120.666 120.666 124.122 -3.456 RESID 23 (H): HA 4.981 4.981 4.371 0.610 RESID 23 (H): C 174.199 174.199 173.737 0.462 RESID 23 (H): CA 54.267 54.267 56.175 -1.908 RESID 23 (H): CB 29.989 29.989 31.220 -1.231 RESID 23 (H): H 9.088 9.088 8.853 0.235 RESID 24 (L): N 127.467 127.467 124.902 2.565 RESID 24 (L): HA 5.180 5.180 4.194 0.986 RESID 24 (L): C 176.430 176.430 174.987 1.443 RESID 24 (L): CA 55.528 55.528 53.850 1.678 RESID 24 (L): CB 44.957 44.957 44.591 0.366 RESID 24 (L): H 8.702 8.702 8.143 0.559 RESID 25 (T): N 111.459 111.459 112.657 -1.198 RESID 25 (T): HA 4.186 4.186 4.108 0.078 RESID 25 (T): C 172.720 172.720 172.042 0.678 RESID 25 (T): CA 60.798 60.798 60.291 0.507 RESID 25 (T): CB 72.021 72.021 70.818 1.203 RESID 25 (T): H 8.643 8.643 7.831 0.812 RESID 26 (W): N 117.073 117.073 121.387 -4.314 RESID 26 (W): HA 5.033 5.033 4.850 0.183 RESID 26 (W): C 173.425 173.425 175.797 -2.372 RESID 26 (W): CA 56.687 56.687 55.927 0.760 RESID 26 (W): CB 30.157 30.157 31.945 -1.788 RESID 26 (W): H 7.301 7.301 8.038 -0.737 RESID 27 (E): N 115.563 115.563 121.713 -6.150 RESID 27 (E): HA 4.822 4.822 4.493 0.329 RESID 27 (E): CA 52.889 52.889 55.443 -2.554 RESID 27 (E): CB 30.830 30.830 29.478 1.352 RESID 27 (E): H 8.753 8.753 8.431 0.322 RESID 28 (P): HA 4.339 4.339 4.737 -0.398 RESID 28 (P): CA 65.547 65.547 61.331 4.216 RESID 28 (P): CB 32.141 32.141 31.534 0.607 RESID 29 (P): HA 4.285 4.285 4.486 -0.201 RESID 29 (P): CA 61.980 61.980 63.212 -1.232 RESID 29 (P): CB 32.884 32.884 30.790 2.094 RESID 30 (S): N 110.838 110.838 118.609 -7.771 RESID 30 (S): HA 3.910 3.910 4.652 -0.742 RESID 30 (S): CA 56.967 56.967 58.490 -1.523 RESID 30 (S): CB 64.771 64.771 64.433 0.338 RESID 30 (S): H 8.317 8.317 8.409 -0.092 RESID 31 (V): N 114.209 114.209 121.428 -7.219 RESID 31 (V): HA 4.208 4.208 4.319 -0.111 RESID 31 (V): CA 61.780 61.780 62.586 -0.806 RESID 31 (V): CB 32.771 32.771 32.953 -0.182 RESID 31 (V): H 8.320 8.320 7.651 0.669 RESID 32 (T): N 119.600 119.600 112.088 7.512 RESID 32 (T): HA 4.179 4.179 4.455 -0.276 RESID 32 (T): CA 60.465 60.465 62.146 -1.681 RESID 32 (T): CB 63.211 63.211 69.991 -6.780 RESID 32 (T): H 7.828 7.828 8.412 -0.584 RESID 33 (S): N 115.967 115.967 118.648 -2.681 RESID 33 (S): HA 4.179 4.179 4.205 -0.026 RESID 33 (S): C 174.332 174.332 175.251 -0.919 RESID 33 (S): CA 60.428 60.428 59.312 1.116 RESID 33 (S): CB 62.209 62.209 62.766 -0.557 RESID 33 (S): H 8.292 8.292 8.329 -0.037 RESID 34 (G): N 106.879 106.879 109.257 -2.378 RESID 34 (G): C 173.709 173.709 173.617 0.092 RESID 34 (G): CA 44.371 44.371 44.553 -0.182 RESID 34 (G): H 7.848 7.848 7.842 0.006 RESID 35 (K): N 122.205 122.205 123.360 -1.155 RESID 35 (K): HA 4.310 4.310 4.332 -0.022 RESID 35 (K): C 176.262 176.262 175.653 0.609 RESID 35 (K): CA 55.671 55.671 55.829 -0.158 RESID 35 (K): CB 34.247 34.247 31.821 2.426 RESID 35 (K): H 8.628 8.628 8.388 0.240 RESID 36 (I): N 120.178 120.178 125.823 -5.645 RESID 36 (I): HA 4.121 4.121 3.880 0.241 RESID 36 (I): C 177.751 177.751 176.883 0.868 RESID 36 (I): CA 58.921 58.921 62.187 -3.265 RESID 36 (I): CB 35.312 35.312 38.360 -3.048 RESID 36 (I): H 8.344 8.344 8.211 0.133 RESID 37 (I): N 122.285 122.285 120.704 1.581 RESID 37 (I): HA 4.217 4.217 4.521 -0.304 RESID 37 (I): C 176.085 176.085 175.336 0.749 RESID 37 (I): CA 60.942 60.942 60.852 0.090 RESID 37 (I): CB 39.799 39.799 40.217 -0.418 RESID 37 (I): H 8.460 8.460 8.794 -0.334 RESID 38 (E): N 116.489 116.489 119.146 -2.657 RESID 38 (E): HA 4.169 4.169 4.577 -0.408 RESID 38 (E): C 171.864 171.864 173.970 -2.106 RESID 38 (E): CA 55.976 55.976 55.572 0.404 RESID 38 (E): CB 34.480 34.480 32.854 1.626 RESID 38 (E): H 7.143 7.143 7.515 -0.372 RESID 39 (Y): N 118.418 118.418 116.432 1.986 RESID 39 (Y): HA 5.695 5.695 4.705 0.990 RESID 39 (Y): C 176.190 176.190 174.546 1.644 RESID 39 (Y): CA 56.911 56.911 57.505 -0.594 RESID 39 (Y): CB 43.736 43.736 43.039 0.697 RESID 39 (Y): H 8.860 8.860 8.591 0.270 RESID 40 (S): N 111.613 111.613 112.354 -0.741 RESID 40 (S): HA 5.497 5.497 4.694 0.803 RESID 40 (S): C 172.888 172.888 172.189 0.699 RESID 40 (S): CA 58.729 58.729 56.839 1.890 RESID 40 (S): CB 69.596 69.596 66.827 2.769 RESID 40 (S): H 8.705 8.705 8.167 0.538 RESID 41 (V): N 119.202 119.202 121.281 -2.079 RESID 41 (V): HA 4.836 4.836 4.339 0.497 RESID 41 (V): C 175.106 175.106 174.333 0.773 RESID 41 (V): CA 60.666 60.666 61.833 -1.167 RESID 41 (V): CB 34.691 34.691 34.302 0.389 RESID 41 (V): H 8.428 8.428 8.350 0.078 RESID 42 (Y): N 124.792 124.792 126.108 -1.316 RESID 42 (Y): HA 5.496 5.496 4.608 0.888 RESID 42 (Y): C 174.659 174.659 174.357 0.302 RESID 42 (Y): CA 55.760 55.760 55.554 0.206 RESID 42 (Y): CB 42.396 42.396 36.984 5.412 RESID 42 (Y): H 9.773 9.773 8.138 1.635 RESID 43 (L): N 123.210 123.210 125.881 -2.671 RESID 43 (L): HA 5.253 5.253 4.135 1.118 RESID 43 (L): C 176.296 176.296 175.612 0.684 RESID 43 (L): CA 53.346 53.346 54.847 -1.501 RESID 43 (L): CB 48.549 48.549 43.396 5.153 RESID 43 (L): H 9.368 9.368 8.362 1.006 RESID 44 (A): N 127.556 127.556 128.005 -0.449 RESID 44 (A): HA 4.324 4.324 5.250 -0.926 RESID 44 (A): C 178.318 178.318 177.016 1.302 RESID 44 (A): CA 51.744 51.744 50.931 0.813 RESID 44 (A): CB 18.649 18.649 20.395 -1.746 RESID 44 (A): H 8.366 8.366 8.253 0.113 RESID 45 (I): N 119.672 119.672 115.888 3.784 RESID 45 (I): HA 4.743 4.743 5.051 -0.308 RESID 45 (I): C 175.937 175.937 175.717 0.220 RESID 45 (I): CA 60.120 60.120 59.291 0.829 RESID 45 (I): CB 41.789 41.789 40.605 1.184 RESID 45 (I): H 8.599 8.599 7.863 0.736 RESID 46 (Q): N 120.248 120.248 119.943 0.305 RESID 46 (Q): HA 4.407 4.407 4.315 0.092 RESID 46 (Q): C 176.355 176.355 175.849 0.506 RESID 46 (Q): CA 55.814 55.814 57.621 -1.807 RESID 46 (Q): CB 29.840 29.840 29.302 0.538 RESID 46 (Q): H 8.207 8.207 8.527 -0.320 RESID 47 (S): N 117.541 117.541 114.113 3.428 RESID 47 (S): HA 4.445 4.445 4.243 0.202 RESID 47 (S): C 175.100 175.100 172.928 2.172 RESID 47 (S): CA 57.957 57.957 59.144 -1.187 RESID 47 (S): CB 64.188 64.188 63.085 1.103 RESID 47 (S): H 8.316 8.316 8.453 -0.137 RESID 48 (S): N 116.421 116.421 116.246 0.175 RESID 48 (S): HA 4.446 4.446 4.724 -0.278 RESID 48 (S): CA 58.395 58.395 58.234 0.161 RESID 48 (S): CB 63.932 63.932 64.072 -0.140 RESID 48 (S): H 8.096 8.096 8.422 -0.326 RESID 49 (Q): N 120.755 120.755 119.422 1.333 RESID 49 (Q): HA 4.311 4.311 4.576 -0.265 RESID 49 (Q): C 176.420 176.420 174.737 1.683 RESID 49 (Q): CA 55.842 55.842 54.700 1.142 RESID 49 (Q): CB 29.751 29.751 32.058 -2.307 RESID 49 (Q): H 8.308 8.308 7.699 0.609 RESID 50 (A): N 124.199 124.199 122.298 1.901 RESID 50 (A): HA 4.312 4.312 4.076 0.236 RESID 50 (A): C 178.375 178.375 175.887 2.488 RESID 50 (A): CA 52.620 52.620 53.386 -0.766 RESID 50 (A): CB 19.453 19.453 17.152 2.301 RESID 50 (A): H 8.219 8.219 8.457 -0.238 RESID 51 (S): N 113.652 113.652 112.964 0.688 RESID 51 (S): HA 4.307 4.307 4.457 -0.150 RESID 51 (S): C 175.739 175.739 173.328 2.411 RESID 51 (S): CA 52.695 52.695 56.628 -3.933 RESID 51 (S): CB 62.104 62.104 64.448 -2.344 RESID 51 (S): H 8.148 8.148 7.872 0.276 RESID 52 (G): N 109.442 109.442 112.035 -2.593 RESID 52 (G): C 174.511 174.511 173.088 1.423 RESID 52 (G): CA 45.398 45.398 45.703 -0.305 RESID 52 (G): H 8.267 8.267 8.113 0.154 RESID 53 (E): N 120.137 120.137 124.571 -4.434 RESID 53 (E): HA 4.553 4.553 4.406 0.147 RESID 53 (E): CA 54.055 54.055 53.682 0.373 RESID 53 (E): CB 29.844 29.844 29.525 0.319 RESID 53 (E): H 7.951 7.951 8.000 -0.049 RESID 54 (P): HA 4.365 4.365 4.309 0.056 RESID 54 (P): C 177.830 177.830 175.517 2.313 RESID 54 (P): CA 63.710 63.710 62.433 1.277 RESID 54 (P): CB 32.712 32.712 30.300 2.412 RESID 55 (K): N 119.406 119.406 121.546 -2.140 RESID 55 (K): HA 4.265 4.265 3.919 0.346 RESID 55 (K): C 177.347 177.347 176.630 0.717 RESID 55 (K): CA 56.697 56.697 55.184 1.513 RESID 55 (K): CB 33.246 33.246 32.803 0.443 RESID 55 (K): H 8.315 8.315 8.096 0.219 RESID 56 (S): N 114.624 114.624 113.225 1.399 RESID 56 (S): HA 4.564 4.564 4.120 0.444 RESID 56 (S): C 175.285 175.285 173.373 1.912 RESID 56 (S): CA 60.090 60.090 59.771 0.319 RESID 56 (S): CB 63.305 63.305 62.750 0.555 RESID 56 (S): H 8.090 8.090 8.467 -0.377 RESID 57 (S): N 116.016 116.016 114.107 1.909 RESID 57 (S): HA 4.455 4.455 4.569 -0.114 RESID 57 (S): C 174.988 174.988 172.559 2.429 RESID 57 (S): CA 58.332 58.332 58.063 0.269 RESID 57 (S): CB 63.876 63.876 64.862 -0.986 RESID 57 (S): H 8.224 8.224 7.846 0.378 RESID 58 (T): N 116.090 116.090 118.189 -2.099 RESID 58 (T): HA 4.602 4.602 4.596 0.006 RESID 58 (T): CA 59.935 59.935 59.617 0.318 RESID 58 (T): CB 69.773 69.773 69.446 0.327 RESID 58 (T): H 7.939 7.939 8.405 -0.466 RESID 59 (P): HA 4.281 4.281 4.616 -0.335 RESID 59 (P): C 177.272 177.272 175.675 1.597 RESID 59 (P): CA 62.076 62.076 62.460 -0.384 RESID 59 (P): CB 32.778 32.778 30.386 2.392 RESID 60 (A): N 122.319 122.319 125.249 -2.930 RESID 60 (A): HA 4.219 4.219 4.321 -0.102 RESID 60 (A): C 178.277 178.277 176.146 2.131 RESID 60 (A): CA 52.500 52.500 52.185 0.315 RESID 60 (A): CB 19.459 19.459 20.688 -1.229 RESID 60 (A): H 8.156 8.156 7.738 0.418 RESID 61 (Q): N 117.680 117.680 124.829 -7.149 RESID 61 (Q): HA 4.278 4.278 4.276 0.002 RESID 61 (Q): C 176.148 176.148 175.166 0.982 RESID 61 (Q): CA 55.525 55.525 54.844 0.681 RESID 61 (Q): CB 30.044 30.044 27.299 2.745 RESID 61 (Q): H 8.016 8.016 8.485 -0.469 RESID 62 (L): N 121.805 121.805 121.380 0.425 RESID 62 (L): HA 4.129 4.129 4.022 0.107 RESID 62 (L): C 176.202 176.202 175.969 0.233 RESID 62 (L): CA 54.574 54.574 54.182 0.392 RESID 62 (L): CB 43.290 43.290 41.780 1.510 RESID 62 (L): H 7.968 7.968 7.409 0.559 RESID 63 (A): N 124.947 124.947 119.150 5.797 RESID 63 (A): HA 4.496 4.496 4.539 -0.043 RESID 63 (A): C 176.252 176.252 175.992 0.260 RESID 63 (A): CA 50.798 50.798 51.043 -0.245 RESID 63 (A): CB 20.646 20.646 21.343 -0.697 RESID 63 (A): H 8.434 8.434 7.676 0.758 RESID 64 (F): N 117.099 117.099 121.524 -4.425 RESID 64 (F): HA 5.084 5.084 5.288 -0.204 RESID 64 (F): C 176.403 176.403 174.629 1.774 RESID 64 (F): CA 57.733 57.733 56.363 1.370 RESID 64 (F): CB 42.810 42.810 43.190 -0.380 RESID 64 (F): H 8.446 8.446 7.950 0.496 RESID 65 (M): N 120.470 120.470 120.886 -0.416 RESID 65 (M): HA 4.902 4.902 4.581 0.321 RESID 65 (M): CA 53.984 53.984 56.690 -2.706 RESID 65 (M): CB 36.825 36.825 34.522 2.303 RESID 65 (M): H 9.050 9.050 9.072 -0.022 RESID 66 (R): N 120.685 120.685 120.968 -0.283 RESID 66 (R): HA 4.143 4.143 4.388 -0.245 RESID 66 (R): C 176.916 176.916 176.182 0.734 RESID 66 (R): CA 57.962 57.962 56.753 1.209 RESID 66 (R): CB 31.072 31.072 28.788 2.284 RESID 66 (R): H 7.540 7.540 8.493 -0.953 RESID 67 (V): N 117.677 117.677 116.251 1.426 RESID 67 (V): HA 4.714 4.714 4.213 0.501 RESID 67 (V): C 175.777 175.777 175.360 0.417 RESID 67 (V): CA 60.919 60.919 63.222 -2.303 RESID 67 (V): CB 33.414 33.414 32.067 1.347 RESID 67 (V): H 8.859 8.859 8.144 0.715 RESID 68 (Y): N 120.707 120.707 121.514 -0.807 RESID 68 (Y): HA 4.777 4.777 4.791 -0.014 RESID 68 (Y): C 173.712 173.712 173.935 -0.223 RESID 68 (Y): CA 58.305 58.305 58.222 0.083 RESID 68 (Y): CB 43.056 43.056 39.585 3.471 RESID 68 (Y): H 7.539 7.539 7.650 -0.111 RESID 69 (C): N 127.927 127.927 123.686 4.241 RESID 69 (C): HA 5.069 5.069 4.769 0.300 RESID 69 (C): C 174.094 174.094 173.569 0.525 RESID 69 (C): CA 57.190 57.190 59.071 -1.881 RESID 69 (C): CB 27.990 27.990 28.071 -0.081 RESID 69 (C): H 7.601 7.601 8.824 -1.223 RESID 70 (G): N 114.822 114.822 110.036 4.786 RESID 70 (G): CA 46.146 46.146 44.062 2.084 RESID 70 (G): H 8.336 8.336 7.792 0.544 RESID 71 (P): HA 4.548 4.548 4.558 -0.010 RESID 71 (P): CB 32.664 32.664 32.257 0.407 RESID 72 (S): N 112.451 112.451 118.227 -5.776 RESID 72 (S): HA 4.850 4.850 4.390 0.460 RESID 72 (S): CA 56.874 56.874 58.347 -1.473 RESID 72 (S): CB 63.248 63.248 63.042 0.206 RESID 72 (S): H 7.327 7.327 8.199 -0.872 RESID 73 (P): HA 4.193 4.193 4.574 -0.381 RESID 73 (P): CA 63.555 63.555 63.339 0.216 RESID 73 (P): CB 32.236 32.236 32.250 -0.014 RESID 74 (S): N 111.450 111.450 112.037 -0.587 RESID 74 (S): HA 3.907 3.907 4.055 -0.148 RESID 74 (S): CA 56.710 56.710 58.825 -2.115 RESID 74 (S): CB 64.647 64.647 60.677 3.970 RESID 74 (S): H 6.909 6.909 8.730 -1.821 RESID 75 (C): N 124.103 124.103 120.550 3.553 RESID 75 (C): HA 3.559 3.559 4.309 -0.750 RESID 75 (C): C 171.568 171.568 174.631 -3.063 RESID 75 (C): CA 62.200 62.200 59.601 2.599 RESID 75 (C): CB 26.251 26.251 28.767 -2.516 RESID 75 (C): H 6.017 6.017 8.273 -2.256 RESID 76 (L): N 121.191 121.191 123.432 -2.241 RESID 76 (L): HA 4.823 4.823 4.897 -0.074 RESID 76 (L): C 176.786 176.786 175.498 1.288 RESID 76 (L): CA 53.365 53.365 54.348 -0.983 RESID 76 (L): CB 44.226 44.226 42.993 1.233 RESID 76 (L): H 8.015 8.015 7.974 0.041 RESID 77 (V): N 126.347 126.347 119.860 6.487 RESID 77 (V): HA 4.252 4.252 4.394 -0.142 RESID 77 (V): C 175.529 175.529 175.234 0.295 RESID 77 (V): CA 61.651 61.651 61.214 0.437 RESID 77 (V): CB 32.676 32.676 34.431 -1.755 RESID 77 (V): H 9.084 9.084 8.343 0.741 RESID 78 (Q): N 124.566 124.566 126.235 -1.669 RESID 78 (Q): HA 4.515 4.515 4.266 0.249 RESID 78 (Q): C 178.805 178.805 177.653 1.152 RESID 78 (Q): CA 56.916 56.916 56.822 0.094 RESID 78 (Q): CB 30.398 30.398 29.383 1.015 RESID 78 (Q): H 8.908 8.908 8.819 0.089 RESID 79 (S): N 116.974 116.974 120.673 -3.699 RESID 79 (S): HA 4.087 4.087 4.103 -0.016 RESID 79 (S): C 177.179 177.179 176.097 1.082 RESID 79 (S): CA 62.454 62.454 61.941 0.513 RESID 79 (S): CB 62.787 62.787 62.849 -0.062 RESID 79 (S): H 8.458 8.458 9.106 -0.648 RESID 80 (S): N 114.734 114.734 117.279 -2.545 RESID 80 (S): HA 4.211 4.211 4.217 -0.006 RESID 80 (S): C 177.853 177.853 175.791 2.062 RESID 80 (S): CA 61.190 61.190 61.045 0.145 RESID 80 (S): CB 62.358 62.358 62.761 -0.403 RESID 80 (S): H 8.537 8.537 8.325 0.212 RESID 81 (S): N 117.137 117.137 114.337 2.800 RESID 81 (S): HA 4.455 4.455 4.463 -0.008 RESID 81 (S): C 175.702 175.702 175.717 -0.015 RESID 81 (S): CA 61.433 61.433 60.395 1.038 RESID 81 (S): CB 63.130 63.130 63.642 -0.512 RESID 81 (S): H 7.514 7.514 8.023 -0.509 RESID 82 (L): N 117.548 117.548 121.623 -4.075 RESID 82 (L): HA 4.033 4.033 4.383 -0.350 RESID 82 (L): C 179.445 179.445 178.106 1.339 RESID 82 (L): CA 56.702 56.702 56.987 -0.285 RESID 82 (L): CB 41.788 41.788 42.479 -0.691 RESID 82 (L): H 7.629 7.629 7.872 -0.243 RESID 83 (S): N 113.258 113.258 115.792 -2.534 RESID 83 (S): HA 4.214 4.214 4.322 -0.108 RESID 83 (S): C 175.256 175.256 174.878 0.378 RESID 83 (S): CA 61.192 61.192 60.565 0.627 RESID 83 (S): CB 63.544 63.544 62.949 0.595 RESID 83 (S): H 7.805 7.805 8.089 -0.284 RESID 84 (N): N 116.565 116.565 118.138 -1.573 RESID 84 (N): HA 4.922 4.922 4.901 0.021 RESID 84 (N): C 175.063 175.063 173.772 1.291 RESID 84 (N): CA 52.672 52.672 52.649 0.023 RESID 84 (N): CB 39.691 39.691 39.214 0.477 RESID 84 (N): H 7.612 7.612 8.092 -0.480 RESID 85 (A): N 119.819 119.819 122.875 -3.056 RESID 85 (A): HA 4.249 4.249 4.728 -0.479 RESID 85 (A): C 178.113 178.113 177.217 0.896 RESID 85 (A): CA 53.065 53.065 51.404 1.661 RESID 85 (A): CB 19.820 19.820 19.852 -0.032 RESID 85 (A): H 7.558 7.558 7.387 0.171 RESID 86 (H): N 118.388 118.388 120.686 -2.298 RESID 86 (H): HA 4.405 4.405 4.452 -0.047 RESID 86 (H): C 175.333 175.333 174.380 0.953 RESID 86 (H): CA 55.619 55.619 56.342 -0.723 RESID 86 (H): CB 29.198 29.198 29.539 -0.341 RESID 86 (H): H 8.280 8.280 8.233 0.047 RESID 87 (I): N 126.618 126.618 126.603 0.015 RESID 87 (I): HA 4.055 4.055 4.446 -0.391 RESID 87 (I): C 174.718 174.718 176.418 -1.700 RESID 87 (I): CA 59.427 59.427 58.574 0.853 RESID 87 (I): CB 37.442 37.442 36.708 0.734 RESID 87 (I): H 7.873 7.873 7.821 0.052 RESID 88 (D): N 124.684 124.684 127.655 -2.971 RESID 88 (D): HA 4.512 4.512 4.575 -0.063 RESID 88 (D): C 176.506 176.506 175.886 0.620 RESID 88 (D): CA 53.237 53.237 54.368 -1.131 RESID 88 (D): CB 43.761 43.761 41.280 2.481 RESID 88 (D): H 8.572 8.572 8.570 0.002 RESID 89 (Y): N 122.959 122.959 121.840 1.119 RESID 89 (Y): HA 4.379 4.379 4.678 -0.299 RESID 89 (Y): C 176.631 176.631 175.991 0.640 RESID 89 (Y): CA 58.629 58.629 58.024 0.605 RESID 89 (Y): CB 38.462 38.462 39.459 -0.997 RESID 89 (Y): H 8.533 8.533 8.853 -0.320 RESID 90 (T): N 115.232 115.232 113.283 1.949 RESID 90 (T): HA 3.974 3.974 4.327 -0.353 RESID 90 (T): C 176.298 176.298 174.829 1.469 RESID 90 (T): CA 65.610 65.610 63.533 2.077 RESID 90 (T): CB 68.758 68.758 69.005 -0.247 RESID 90 (T): H 8.024 8.024 8.397 -0.373 RESID 91 (T): N 112.253 112.253 107.661 4.592 RESID 91 (T): HA 4.290 4.290 4.298 -0.008 RESID 91 (T): C 174.644 174.644 173.545 1.099 RESID 91 (T): CA 61.288 61.288 62.044 -0.756 RESID 91 (T): CB 69.418 69.418 70.044 -0.626 RESID 91 (T): H 8.013 8.013 7.581 0.432 RESID 92 (K): N 121.833 121.833 122.359 -0.526 RESID 92 (K): HA 4.459 4.459 4.589 -0.130 RESID 92 (K): CA 54.432 54.432 53.584 0.848 RESID 92 (K): CB 29.423 29.423 35.069 -5.646 RESID 92 (K): H 7.883 7.883 7.656 0.227 RESID 93 (P): HA 4.211 4.211 4.746 -0.535 RESID 93 (P): C 176.775 176.775 175.725 1.050 RESID 93 (P): CA 63.385 63.385 62.619 0.766 RESID 93 (P): CB 32.214 32.214 31.901 0.313 RESID 94 (A): N 122.487 122.487 126.443 -3.956 RESID 94 (A): HA 4.865 4.865 4.865 -0.000 RESID 94 (A): C 175.790 175.790 175.068 0.722 RESID 94 (A): CA 51.011 51.011 51.522 -0.511 RESID 94 (A): CB 22.840 22.840 22.465 0.374 RESID 94 (A): H 8.072 8.072 7.778 0.294 RESID 95 (I): N 120.526 120.526 118.594 1.932 RESID 95 (I): HA 4.291 4.291 4.873 -0.582 RESID 95 (I): C 175.063 175.063 175.402 -0.339 RESID 95 (I): CA 60.430 60.430 60.309 0.121 RESID 95 (I): CB 40.656 40.656 41.153 -0.497 RESID 95 (I): H 8.099 8.099 8.591 -0.492 RESID 96 (I): N 126.053 126.053 125.829 0.224 RESID 96 (I): HA 4.954 4.954 4.896 0.058 RESID 96 (I): C 175.609 175.609 175.546 0.063 RESID 96 (I): CA 60.290 60.290 59.824 0.466 RESID 96 (I): CB 39.899 39.899 37.331 2.568 RESID 96 (I): H 9.393 9.393 8.318 1.075 RESID 97 (F): N 120.455 120.455 125.842 -5.387 RESID 97 (F): HA 6.017 6.017 4.863 1.154 RESID 97 (F): C 177.044 177.044 174.353 2.691 RESID 97 (F): CA 55.769 55.769 56.736 -0.967 RESID 97 (F): CB 43.686 43.686 43.415 0.271 RESID 97 (F): H 8.626 8.626 8.191 0.435 RESID 98 (R): N 117.253 117.253 119.989 -2.736 RESID 98 (R): HA 5.441 5.441 4.695 0.746 RESID 98 (R): C 176.125 176.125 174.387 1.738 RESID 98 (R): CA 54.963 54.963 55.143 -0.180 RESID 98 (R): CB 35.621 35.621 30.685 4.936 RESID 98 (R): H 9.041 9.041 8.806 0.235 RESID 99 (I): N 120.894 120.894 123.528 -2.634 RESID 99 (I): HA 5.019 5.019 4.656 0.363 RESID 99 (I): C 174.486 174.486 174.284 0.202 RESID 99 (I): CA 60.934 60.934 60.478 0.456 RESID 99 (I): CB 41.415 41.415 39.396 2.019 RESID 99 (I): H 8.499 8.499 7.955 0.544 RESID 100 (A): N 127.368 127.368 128.369 -1.001 RESID 100 (A): HA 4.888 4.888 4.837 0.051 RESID 100 (A): C 175.044 175.044 174.896 0.148 RESID 100 (A): CA 51.356 51.356 50.738 0.618 RESID 100 (A): CB 24.590 24.590 23.182 1.408 RESID 100 (A): H 8.779 8.779 8.023 0.756 RESID 101 (A): N 123.472 123.472 122.924 0.548 RESID 101 (A): HA 5.118 5.118 3.245 1.873 RESID 101 (A): C 174.314 174.314 176.477 -2.163 RESID 101 (A): CA 50.568 50.568 50.114 0.454 RESID 101 (A): CB 24.621 24.621 18.987 5.634 RESID 101 (A): H 9.955 9.955 8.409 1.546 RESID 102 (R): N 119.295 119.295 125.658 -6.363 RESID 102 (R): HA 4.591 4.591 2.380 2.211 RESID 102 (R): C 176.649 176.649 174.098 2.551 RESID 102 (R): CA 54.071 54.071 54.777 -0.706 RESID 102 (R): CB 33.170 33.170 28.585 4.585 RESID 102 (R): H 8.474 8.474 7.287 1.187 RESID 103 (N): N 124.198 124.198 122.632 1.566 RESID 103 (N): HA 5.454 5.454 5.314 0.140 RESID 103 (N): C 176.327 176.327 176.488 -0.161 RESID 103 (N): CA 51.304 51.304 51.341 -0.037 RESID 103 (N): CB 39.659 39.659 41.495 -1.836 RESID 103 (N): H 7.816 7.816 7.848 -0.032 RESID 104 (E): N 115.270 115.270 119.588 -4.318 RESID 104 (E): HA 3.853 3.853 4.050 -0.197 RESID 104 (E): C 177.716 177.716 177.886 -0.170 RESID 104 (E): CA 59.905 59.905 59.035 0.870 RESID 104 (E): CB 29.164 29.164 29.688 -0.524 RESID 104 (E): H 9.416 9.416 8.574 0.842 RESID 105 (K): N 116.576 116.576 118.012 -1.436 RESID 105 (K): HA 4.262 4.262 4.342 -0.080 RESID 105 (K): C 177.667 177.667 177.346 0.321 RESID 105 (K): CA 57.055 57.055 55.996 1.059 RESID 105 (K): CB 33.051 33.051 32.990 0.060 RESID 105 (K): H 7.737 7.737 8.405 -0.668 RESID 106 (G): N 104.067 104.067 107.887 -3.820 RESID 106 (G): C 172.796 172.796 173.912 -1.116 RESID 106 (G): CA 45.916 45.916 45.685 0.231 RESID 106 (G): H 7.906 7.906 7.996 -0.090 RESID 107 (Y): N 117.296 117.296 114.258 3.038 RESID 107 (Y): HA 4.749 4.749 4.142 0.607 RESID 107 (Y): C 178.772 178.772 174.896 3.876 RESID 107 (Y): CA 59.800 59.800 56.581 3.219 RESID 107 (Y): CB 40.566 40.566 35.098 5.468 RESID 107 (Y): H 8.378 8.378 8.169 0.209 RESID 108 (G): N 107.379 107.379 108.238 -0.859 RESID 108 (G): CA 44.262 44.262 45.133 -0.871 RESID 108 (G): H 8.651 8.651 8.691 -0.040 RESID 109 (P): CA 61.945 61.945 62.871 -0.926 RESID 110 (A): HA 4.871 4.871 4.859 0.012 RESID 110 (A): C 179.404 179.404 176.707 2.697 RESID 110 (A): CA 50.268 50.268 50.213 0.055 RESID 110 (A): CB 20.115 20.115 22.700 -2.585 RESID 111 (T): N 118.432 118.432 116.138 2.294 RESID 111 (T): HA 4.396 4.396 4.433 -0.037 RESID 111 (T): C 173.449 173.449 174.415 -0.966 RESID 111 (T): CA 61.721 61.721 62.011 -0.290 RESID 111 (T): CB 69.967 69.967 69.329 0.638 RESID 111 (T): H 8.810 8.810 8.267 0.543 RESID 112 (Q): N 127.590 127.590 130.618 -3.028 RESID 112 (Q): HA 5.337 5.337 4.663 0.674 RESID 112 (Q): C 175.442 175.442 175.562 -0.120 RESID 112 (Q): CA 54.803 54.803 55.125 -0.322 RESID 112 (Q): CB 31.753 31.753 28.133 3.620 RESID 112 (Q): H 8.698 8.698 8.879 -0.181 RESID 113 (V): N 123.646 123.646 120.211 3.435 RESID 113 (V): HA 4.574 4.574 4.200 0.374 RESID 113 (V): C 173.891 173.891 174.580 -0.689 RESID 113 (V): CA 60.284 60.284 62.627 -2.343 RESID 113 (V): CB 36.064 36.064 32.864 3.200 RESID 113 (V): H 9.101 9.101 7.981 1.120 RESID 114 (R): N 122.944 122.944 123.076 -0.132 RESID 114 (R): HA 4.933 4.933 5.078 -0.145 RESID 114 (R): C 175.683 175.683 176.151 -0.468 RESID 114 (R): CA 54.749 54.749 54.783 -0.034 RESID 114 (R): CB 32.053 32.053 31.766 0.287 RESID 114 (R): H 8.434 8.434 8.487 -0.053 RESID 115 (W): N 126.067 126.067 128.333 -2.266 RESID 115 (W): HA 5.257 5.257 4.789 0.468 RESID 115 (W): CA 54.521 54.521 55.161 -0.640 RESID 115 (W): CB 30.048 30.048 29.012 1.036 RESID 115 (W): H 9.944 9.944 9.243 0.701 RESID 116 (L): N 130.031 130.031 125.591 4.440 RESID 116 (L): HA 4.263 4.263 4.226 0.037 RESID 116 (L): CA 55.697 55.697 56.104 -0.407 RESID 116 (L): CB 41.727 41.727 41.159 0.568 RESID 116 (L): H 8.722 8.722 8.132 0.590 RESID 117 (Q): N 124.737 124.737 118.655 6.082 RESID 117 (Q): HA 4.048 4.048 4.110 -0.062 RESID 117 (Q): CA 57.436 57.436 55.680 1.756 RESID 117 (Q): CB 31.668 31.668 29.123 2.545 RESID 117 (Q): H 7.453 7.453 7.939 -0.486 RESID 118 (E): N 118.531 118.531 118.576 -0.045 RESID 118 (E): HA 3.395 3.395 4.212 -0.817 RESID 118 (E): CA 54.682 54.682 54.621 0.061 RESID 118 (E): CB 29.372 29.372 31.305 -1.933 RESID 118 (E): H 7.891 7.891 7.096 0.795 RESID 119 (T): N 121.831 121.831 112.965 8.866 RESID 119 (T): HA 4.267 4.267 4.573 -0.306 RESID 119 (T): CA 55.604 55.604 61.505 -5.901 RESID 119 (T): CB 69.285 69.285 71.286 -2.001 RESID 119 (T): H 7.892 7.892 8.264 -0.372 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.597 ----- ----- RESID 8 (G): -8.871 ----- ----- -1.502 ----- 0.070 RESID 9 (A): -5.228 -0.166 ----- -0.012 -2.227 0.252 RESID 10 (P): ----- -0.377 ----- 0.729 0.186 ----- RESID 11 (C): -1.916 0.232 -1.916 -0.784 0.882 0.304 RESID 12 (A): -0.020 -0.130 -0.771 -0.605 -0.015 -0.008 RESID 13 (I): -1.933 0.443 1.672 -0.119 -0.645 0.002 RESID 14 (K): 1.490 -0.016 0.746 0.304 0.632 0.810 RESID 15 (I): -3.868 -0.008 0.242 0.870 0.584 -0.341 RESID 16 (S): -1.800 -0.420 0.868 -0.691 -1.150 0.025 RESID 17 (K): -0.672 0.346 0.156 0.205 0.656 -0.054 RESID 18 (S): 5.070 0.331 ----- 0.896 0.334 -0.121 RESID 19 (P): ----- 0.065 -0.163 0.078 0.186 ----- RESID 20 (D): -7.324 0.120 0.497 -1.491 0.260 -0.424 RESID 21 (G): 3.142 ----- 0.469 0.783 ----- 0.316 RESID 22 (A): 0.654 -0.343 -0.762 0.593 0.419 0.241 RESID 23 (H): -3.456 0.610 0.462 -1.908 -1.231 0.235 RESID 24 (L): 2.565 0.986 1.443 1.678 0.366 0.559 RESID 25 (T): -1.198 0.078 0.678 0.507 1.203 0.812 RESID 26 (W): -4.314 0.183 -2.372 0.760 -1.788 -0.737 RESID 27 (E): -6.150 0.329 ----- -2.554 1.352 0.322 RESID 28 (P): ----- -0.398 ----- 4.216 0.607 ----- RESID 29 (P): ----- -0.201 ----- -1.232 2.094 ----- RESID 30 (S): -7.771 -0.742 ----- -1.523 0.338 -0.092 RESID 31 (V): -7.219 -0.111 ----- -0.806 -0.182 0.669 RESID 32 (T): 7.512 -0.276 ----- -1.681 -6.780 -0.584 RESID 33 (S): -2.681 -0.026 -0.919 1.116 -0.557 -0.037 RESID 34 (G): -2.378 ----- 0.092 -0.182 ----- 0.006 RESID 35 (K): -1.155 -0.022 0.609 -0.158 2.426 0.240 RESID 36 (I): -5.645 0.241 0.868 -3.265 -3.048 0.133 RESID 37 (I): 1.581 -0.304 0.749 0.090 -0.418 -0.334 RESID 38 (E): -2.657 -0.408 -2.106 0.404 1.626 -0.372 RESID 39 (Y): 1.986 0.990 1.644 -0.594 0.697 0.270 RESID 40 (S): -0.741 0.803 0.699 1.890 2.769 0.538 RESID 41 (V): -2.079 0.497 0.773 -1.167 0.389 0.078 RESID 42 (Y): -1.316 0.888 0.302 0.206 5.412 1.635 RESID 43 (L): -2.671 1.118 0.684 -1.501 5.153 1.006 RESID 44 (A): -0.449 -0.926 1.302 0.813 -1.746 0.113 RESID 45 (I): 3.784 -0.308 0.220 0.829 1.184 0.736 RESID 46 (Q): 0.305 0.092 0.506 -1.807 0.538 -0.320 RESID 47 (S): 3.428 0.202 2.172 -1.187 1.103 -0.137 RESID 48 (S): 0.175 -0.278 ----- 0.161 -0.140 -0.326 RESID 49 (Q): 1.333 -0.265 1.683 1.142 -2.307 0.609 RESID 50 (A): 1.901 0.236 2.488 -0.766 2.301 -0.238 RESID 51 (S): 0.688 -0.150 2.411 -3.933 -2.344 0.276 RESID 52 (G): -2.593 ----- 1.423 -0.305 ----- 0.154 RESID 53 (E): -4.434 0.147 ----- 0.373 0.319 -0.049 RESID 54 (P): ----- 0.056 2.313 1.277 2.412 ----- RESID 55 (K): -2.140 0.346 0.717 1.513 0.443 0.219 RESID 56 (S): 1.399 0.444 1.912 0.319 0.555 -0.377 RESID 57 (S): 1.909 -0.114 2.429 0.269 -0.986 0.378 RESID 58 (T): -2.099 0.006 ----- 0.318 0.327 -0.466 RESID 59 (P): ----- -0.335 1.597 -0.384 2.392 ----- RESID 60 (A): -2.930 -0.102 2.131 0.315 -1.229 0.418 RESID 61 (Q): -7.149 0.002 0.982 0.681 2.745 -0.469 RESID 62 (L): 0.425 0.107 0.233 0.392 1.510 0.559 RESID 63 (A): 5.797 -0.043 0.260 -0.245 -0.697 0.758 RESID 64 (F): -4.425 -0.204 1.774 1.370 -0.380 0.496 RESID 65 (M): -0.416 0.321 ----- -2.706 2.303 -0.022 RESID 66 (R): -0.283 -0.245 0.734 1.209 2.284 -0.953 RESID 67 (V): 1.426 0.501 0.417 -2.303 1.347 0.715 RESID 68 (Y): -0.807 -0.014 -0.223 0.083 3.471 -0.111 RESID 69 (C): 4.241 0.300 0.525 -1.881 -0.081 -1.223 RESID 70 (G): 4.786 ----- ----- 2.084 ----- 0.544 RESID 71 (P): ----- -0.010 ----- ----- 0.407 ----- RESID 72 (S): -5.776 0.460 ----- -1.473 0.206 -0.872 RESID 73 (P): ----- -0.381 ----- 0.216 -0.014 ----- RESID 74 (S): -0.587 -0.148 ----- -2.115 3.970 -1.821 RESID 75 (C): 3.553 -0.750 -3.063 2.599 -2.516 -2.256 RESID 76 (L): -2.241 -0.074 1.288 -0.983 1.233 0.041 RESID 77 (V): 6.487 -0.142 0.295 0.437 -1.755 0.741 RESID 78 (Q): -1.669 0.249 1.152 0.094 1.015 0.089 RESID 79 (S): -3.699 -0.016 1.082 0.513 -0.062 -0.648 RESID 80 (S): -2.545 -0.006 2.062 0.145 -0.403 0.212 RESID 81 (S): 2.800 -0.008 -0.015 1.038 -0.512 -0.509 RESID 82 (L): -4.075 -0.350 1.339 -0.285 -0.691 -0.243 RESID 83 (S): -2.534 -0.108 0.378 0.627 0.595 -0.284 RESID 84 (N): -1.573 0.021 1.291 0.023 0.477 -0.480 RESID 85 (A): -3.056 -0.479 0.896 1.661 -0.032 0.171 RESID 86 (H): -2.298 -0.047 0.953 -0.723 -0.341 0.047 RESID 87 (I): 0.015 -0.391 -1.700 0.853 0.734 0.052 RESID 88 (D): -2.971 -0.063 0.620 -1.131 2.481 0.002 RESID 89 (Y): 1.119 -0.299 0.640 0.605 -0.997 -0.320 RESID 90 (T): 1.949 -0.353 1.469 2.077 -0.247 -0.373 RESID 91 (T): 4.592 -0.008 1.099 -0.756 -0.626 0.432 RESID 92 (K): -0.526 -0.130 ----- 0.848 -5.646 0.227 RESID 93 (P): ----- -0.535 1.050 0.766 0.313 ----- RESID 94 (A): -3.956 -0.000 0.722 -0.511 0.374 0.294 RESID 95 (I): 1.932 -0.582 -0.339 0.121 -0.497 -0.492 RESID 96 (I): 0.224 0.058 0.063 0.466 2.568 1.075 RESID 97 (F): -5.387 1.154 2.691 -0.967 0.271 0.435 RESID 98 (R): -2.736 0.746 1.738 -0.180 4.936 0.235 RESID 99 (I): -2.634 0.363 0.202 0.456 2.019 0.544 RESID 100 (A): -1.001 0.051 0.148 0.618 1.408 0.756 RESID 101 (A): 0.548 1.873 -2.163 0.454 5.634 1.546 RESID 102 (R): -6.363 2.211 2.551 -0.706 4.585 1.187 RESID 103 (N): 1.566 0.140 -0.161 -0.037 -1.836 -0.032 RESID 104 (E): -4.318 -0.197 -0.170 0.870 -0.524 0.842 RESID 105 (K): -1.436 -0.080 0.321 1.059 0.060 -0.668 RESID 106 (G): -3.820 ----- -1.116 0.231 ----- -0.090 RESID 107 (Y): 3.038 0.607 3.876 3.219 5.468 0.209 RESID 108 (G): -0.859 ----- ----- -0.871 ----- -0.040 RESID 109 (P): ----- ----- ----- -0.926 ----- ----- RESID 110 (A): ----- 0.012 2.697 0.055 -2.585 ----- RESID 111 (T): 2.294 -0.037 -0.966 -0.290 0.638 0.543 RESID 112 (Q): -3.028 0.674 -0.120 -0.322 3.620 -0.181 RESID 113 (V): 3.435 0.374 -0.689 -2.343 3.200 1.120 RESID 114 (R): -0.132 -0.145 -0.468 -0.034 0.287 -0.053 RESID 115 (W): -2.266 0.468 ----- -0.640 1.036 0.701 RESID 116 (L): 4.440 0.037 ----- -0.407 0.568 0.590 RESID 117 (Q): 6.082 -0.062 ----- 1.756 2.545 -0.486 RESID 118 (E): -0.045 -0.817 ----- 0.061 -1.933 0.795 RESID 119 (T): 8.866 -0.306 ----- -5.901 -2.001 -0.372 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 102 Average Difference: 0.752 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 105 Average Difference: -0.069 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 85 Average Difference: -0.615 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 5.678 ppm Count: 113 Average Difference: 0.600 +/- 5.672 ppm DATA CS_STAT_INFO CB RMS: 2.102 ppm Count: 105 Average Difference: -0.493 +/- 2.053 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 102 Average Difference: -0.083 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.195 -2.323 RESID 6 (F): HA 4.790 4.790 4.643 0.147 RESID 6 (F): CA 56.026 56.026 54.926 1.100 RESID 6 (F): CB 38.260 38.260 39.093 -0.833 RESID 6 (F): H 7.818 7.818 8.330 -0.512 RESID 7 (P): CA 4.186 4.186 63.499 -59.313 RESID 8 (G): N 101.657 101.657 106.471 -4.814 RESID 8 (G): CA 44.176 44.176 44.021 0.155 RESID 8 (G): H 7.927 7.927 7.852 0.075 RESID 9 (A): N 120.767 120.767 123.087 -2.320 RESID 9 (A): HA 4.865 4.865 4.753 0.112 RESID 9 (A): CA 50.198 50.198 49.949 0.249 RESID 9 (A): CB 18.937 18.937 21.109 -2.172 RESID 9 (A): H 8.235 8.235 8.105 0.130 RESID 10 (P): HA 4.357 4.357 4.801 -0.444 RESID 10 (P): CA 63.312 63.312 62.919 0.393 RESID 10 (P): CB 32.811 32.811 32.310 0.501 RESID 11 (C): N 114.905 114.905 114.109 0.796 RESID 11 (C): HA 4.938 4.938 4.835 0.103 RESID 11 (C): C 172.706 172.706 174.794 -2.088 RESID 11 (C): CA 56.838 56.838 56.721 0.117 RESID 11 (C): CB 32.139 32.139 31.344 0.795 RESID 11 (C): H 8.084 8.084 7.869 0.215 RESID 12 (A): N 120.844 120.844 120.125 0.719 RESID 12 (A): HA 3.927 3.927 4.011 -0.084 RESID 12 (A): C 176.005 176.005 176.710 -0.705 RESID 12 (A): CA 52.764 52.764 53.349 -0.585 RESID 12 (A): CB 17.596 17.596 17.058 0.538 RESID 12 (A): H 8.535 8.535 8.686 -0.151 RESID 13 (I): N 116.800 116.800 118.348 -1.548 RESID 13 (I): HA 4.453 4.453 4.303 0.150 RESID 13 (I): C 177.506 177.506 176.345 1.161 RESID 13 (I): CA 62.335 62.335 62.668 -0.333 RESID 13 (I): CB 37.868 37.868 38.088 -0.220 RESID 13 (I): H 7.802 7.802 7.911 -0.109 RESID 14 (K): N 129.030 129.030 127.511 1.519 RESID 14 (K): HA 4.597 4.597 4.744 -0.147 RESID 14 (K): C 175.508 175.508 174.502 1.006 RESID 14 (K): CA 55.552 55.552 55.125 0.427 RESID 14 (K): CB 35.288 35.288 36.741 -1.453 RESID 14 (K): H 9.249 9.249 8.577 0.672 RESID 15 (I): N 121.333 121.333 121.589 -0.256 RESID 15 (I): HA 4.584 4.584 4.614 -0.030 RESID 15 (I): C 175.983 175.983 175.687 0.296 RESID 15 (I): CA 60.808 60.808 60.386 0.422 RESID 15 (I): CB 40.620 40.620 39.831 0.789 RESID 15 (I): H 8.231 8.231 8.558 -0.327 RESID 16 (S): N 120.251 120.251 123.020 -2.769 RESID 16 (S): HA 4.933 4.933 4.901 0.032 RESID 16 (S): C 173.725 173.725 172.911 0.814 RESID 16 (S): CA 56.656 56.656 57.151 -0.495 RESID 16 (S): CB 65.750 65.750 65.253 0.497 RESID 16 (S): H 8.694 8.694 7.994 0.700 RESID 17 (K): N 124.155 124.155 120.852 3.303 RESID 17 (K): HA 4.660 4.660 4.481 0.179 RESID 17 (K): C 175.815 175.815 174.604 1.211 RESID 17 (K): CA 57.275 57.275 55.741 1.534 RESID 17 (K): CB 34.566 34.566 35.039 -0.473 RESID 17 (K): H 8.985 8.985 8.287 0.698 RESID 18 (S): N 121.663 121.663 117.185 4.478 RESID 18 (S): HA 5.076 5.076 4.930 0.146 RESID 18 (S): CA 56.676 56.676 56.465 0.211 RESID 18 (S): CB 64.993 64.993 64.964 0.029 RESID 18 (S): H 8.555 8.555 8.294 0.261 RESID 19 (P): HA 4.334 4.334 4.591 -0.257 RESID 19 (P): C 177.406 177.406 175.657 1.749 RESID 19 (P): CA 65.489 65.489 63.634 1.855 RESID 19 (P): CB 32.065 32.065 30.818 1.247 RESID 20 (D): N 110.573 110.573 119.722 -9.149 RESID 20 (D): HA 4.679 4.679 4.722 -0.043 RESID 20 (D): C 176.667 176.667 174.651 2.016 RESID 20 (D): CA 53.558 53.558 54.740 -1.182 RESID 20 (D): CB 41.423 41.423 43.800 -2.377 RESID 20 (D): H 8.019 8.019 8.655 -0.636 RESID 21 (G): N 107.592 107.592 106.360 1.232 RESID 21 (G): C 172.365 172.365 171.655 0.710 RESID 21 (G): CA 45.730 45.730 45.587 0.142 RESID 21 (G): H 7.623 7.623 7.412 0.211 RESID 22 (A): N 123.764 123.764 122.039 1.725 RESID 22 (A): HA 4.787 4.787 4.802 -0.015 RESID 22 (A): C 175.801 175.801 176.860 -1.059 RESID 22 (A): CA 50.779 50.779 50.198 0.581 RESID 22 (A): CB 21.134 21.134 20.736 0.398 RESID 22 (A): H 8.704 8.704 8.246 0.458 RESID 23 (H): N 120.666 120.666 124.716 -4.050 RESID 23 (H): HA 4.981 4.981 4.223 0.758 RESID 23 (H): C 174.199 174.199 174.256 -0.057 RESID 23 (H): CA 54.267 54.267 55.000 -0.733 RESID 23 (H): CB 29.989 29.989 27.525 2.464 RESID 23 (H): H 9.088 9.088 8.930 0.158 RESID 24 (L): N 127.467 127.467 125.975 1.492 RESID 24 (L): HA 5.180 5.180 4.194 0.986 RESID 24 (L): C 176.430 176.430 175.575 0.855 RESID 24 (L): CA 55.528 55.528 54.501 1.027 RESID 24 (L): CB 44.957 44.957 40.495 4.462 RESID 24 (L): H 8.702 8.702 7.697 1.005 RESID 25 (T): N 111.459 111.459 118.420 -6.961 RESID 25 (T): HA 4.186 4.186 3.945 0.241 RESID 25 (T): C 172.720 172.720 172.381 0.339 RESID 25 (T): CA 60.798 60.798 59.666 1.132 RESID 25 (T): CB 72.021 72.021 71.028 0.993 RESID 25 (T): H 8.643 8.643 8.219 0.424 RESID 26 (W): N 117.073 117.073 122.800 -5.727 RESID 26 (W): HA 5.033 5.033 4.898 0.135 RESID 26 (W): C 173.425 173.425 173.231 0.194 RESID 26 (W): CA 56.687 56.687 56.682 0.005 RESID 26 (W): CB 30.157 30.157 30.217 -0.060 RESID 26 (W): H 7.301 7.301 7.468 -0.167 RESID 27 (E): N 115.563 115.563 118.818 -3.255 RESID 27 (E): HA 4.822 4.822 4.805 0.017 RESID 27 (E): CA 52.889 52.889 53.218 -0.329 RESID 27 (E): CB 30.830 30.830 31.946 -1.116 RESID 27 (E): H 8.753 8.753 8.667 0.086 RESID 28 (P): HA 4.339 4.339 4.862 -0.523 RESID 28 (P): CA 65.547 65.547 61.716 3.831 RESID 28 (P): CB 32.141 32.141 30.759 1.383 RESID 29 (P): HA 4.285 4.285 4.578 -0.293 RESID 29 (P): CA 61.980 61.980 63.164 -1.184 RESID 29 (P): CB 32.884 32.884 32.807 0.077 RESID 30 (S): N 110.838 110.838 119.768 -8.930 RESID 30 (S): HA 3.910 3.910 4.698 -0.788 RESID 30 (S): CA 56.967 56.967 57.181 -0.214 RESID 30 (S): CB 64.771 64.771 62.859 1.912 RESID 30 (S): H 8.317 8.317 8.611 -0.294 RESID 31 (V): N 114.209 114.209 118.215 -4.006 RESID 31 (V): HA 4.208 4.208 4.541 -0.333 RESID 31 (V): CA 61.780 61.780 61.804 -0.024 RESID 31 (V): CB 32.771 32.771 32.720 0.051 RESID 31 (V): H 8.320 8.320 7.684 0.636 RESID 32 (T): N 119.600 119.600 114.007 5.593 RESID 32 (T): HA 4.179 4.179 4.624 -0.445 RESID 32 (T): CA 60.465 60.465 60.793 -0.328 RESID 32 (T): CB 63.211 63.211 71.661 -8.450 RESID 32 (T): H 7.828 7.828 7.939 -0.111 RESID 33 (S): N 115.967 115.967 117.317 -1.350 RESID 33 (S): HA 4.179 4.179 4.309 -0.130 RESID 33 (S): C 174.332 174.332 175.212 -0.880 RESID 33 (S): CA 60.428 60.428 59.941 0.487 RESID 33 (S): CB 62.209 62.209 62.803 -0.594 RESID 33 (S): H 8.292 8.292 8.634 -0.342 RESID 34 (G): N 106.879 106.879 109.573 -2.694 RESID 34 (G): C 173.709 173.709 173.592 0.117 RESID 34 (G): CA 44.371 44.371 44.649 -0.278 RESID 34 (G): H 7.848 7.848 7.877 -0.029 RESID 35 (K): N 122.205 122.205 120.093 2.112 RESID 35 (K): HA 4.310 4.310 4.617 -0.307 RESID 35 (K): C 176.262 176.262 175.476 0.786 RESID 35 (K): CA 55.671 55.671 55.092 0.579 RESID 35 (K): CB 34.247 34.247 32.983 1.264 RESID 35 (K): H 8.628 8.628 8.361 0.267 RESID 36 (I): N 120.178 120.178 122.039 -1.861 RESID 36 (I): HA 4.121 4.121 4.123 -0.002 RESID 36 (I): C 177.751 177.751 177.178 0.573 RESID 36 (I): CA 58.921 58.921 62.729 -3.808 RESID 36 (I): CB 35.312 35.312 38.477 -3.164 RESID 36 (I): H 8.344 8.344 8.248 0.096 RESID 37 (I): N 122.285 122.285 120.996 1.289 RESID 37 (I): HA 4.217 4.217 4.629 -0.412 RESID 37 (I): C 176.085 176.085 175.865 0.220 RESID 37 (I): CA 60.942 60.942 61.187 -0.245 RESID 37 (I): CB 39.799 39.799 40.194 -0.395 RESID 37 (I): H 8.460 8.460 8.970 -0.510 RESID 38 (E): N 116.489 116.489 117.655 -1.166 RESID 38 (E): HA 4.169 4.169 4.758 -0.589 RESID 38 (E): C 171.864 171.864 174.143 -2.279 RESID 38 (E): CA 55.976 55.976 56.227 -0.251 RESID 38 (E): CB 34.480 34.480 34.337 0.143 RESID 38 (E): H 7.143 7.143 7.707 -0.564 RESID 39 (Y): N 118.418 118.418 118.983 -0.565 RESID 39 (Y): HA 5.695 5.695 5.016 0.679 RESID 39 (Y): C 176.190 176.190 173.892 2.298 RESID 39 (Y): CA 56.911 56.911 57.707 -0.796 RESID 39 (Y): CB 43.736 43.736 44.051 -0.315 RESID 39 (Y): H 8.860 8.860 9.179 -0.319 RESID 40 (S): N 111.613 111.613 113.572 -1.959 RESID 40 (S): HA 5.497 5.497 5.224 0.273 RESID 40 (S): C 172.888 172.888 171.932 0.956 RESID 40 (S): CA 58.729 58.729 56.646 2.083 RESID 40 (S): CB 69.596 69.596 65.891 3.705 RESID 40 (S): H 8.705 8.705 8.632 0.073 RESID 41 (V): N 119.202 119.202 123.012 -3.810 RESID 41 (V): HA 4.836 4.836 4.588 0.248 RESID 41 (V): C 175.106 175.106 174.610 0.496 RESID 41 (V): CA 60.666 60.666 60.456 0.210 RESID 41 (V): CB 34.691 34.691 35.055 -0.364 RESID 41 (V): H 8.428 8.428 8.273 0.155 RESID 42 (Y): N 124.792 124.792 123.807 0.985 RESID 42 (Y): HA 5.496 5.496 5.221 0.275 RESID 42 (Y): C 174.659 174.659 174.466 0.193 RESID 42 (Y): CA 55.760 55.760 55.113 0.647 RESID 42 (Y): CB 42.396 42.396 39.540 2.856 RESID 42 (Y): H 9.773 9.773 8.824 0.949 RESID 43 (L): N 123.210 123.210 125.192 -1.982 RESID 43 (L): HA 5.253 5.253 4.537 0.716 RESID 43 (L): C 176.296 176.296 174.674 1.622 RESID 43 (L): CA 53.346 53.346 52.113 1.233 RESID 43 (L): CB 48.549 48.549 46.090 2.459 RESID 43 (L): H 9.368 9.368 8.784 0.584 RESID 44 (A): N 127.556 127.556 128.504 -0.948 RESID 44 (A): HA 4.324 4.324 4.441 -0.117 RESID 44 (A): C 178.318 178.318 176.364 1.954 RESID 44 (A): CA 51.744 51.744 51.792 -0.048 RESID 44 (A): CB 18.649 18.649 19.194 -0.545 RESID 44 (A): H 8.366 8.366 7.585 0.781 RESID 45 (I): N 119.672 119.672 119.794 -0.122 RESID 45 (I): HA 4.743 4.743 5.127 -0.384 RESID 45 (I): C 175.937 175.937 174.590 1.347 RESID 45 (I): CA 60.120 60.120 58.327 1.793 RESID 45 (I): CB 41.789 41.789 42.227 -0.438 RESID 45 (I): H 8.599 8.599 8.186 0.413 RESID 46 (Q): N 120.248 120.248 120.568 -0.320 RESID 46 (Q): HA 4.407 4.407 4.646 -0.239 RESID 46 (Q): C 176.355 176.355 174.815 1.540 RESID 46 (Q): CA 55.814 55.814 55.354 0.460 RESID 46 (Q): CB 29.840 29.840 27.791 2.049 RESID 46 (Q): H 8.207 8.207 8.118 0.089 RESID 47 (S): N 117.541 117.541 117.093 0.448 RESID 47 (S): HA 4.445 4.445 4.609 -0.164 RESID 47 (S): C 175.100 175.100 174.187 0.913 RESID 47 (S): CA 57.957 57.957 57.456 0.501 RESID 47 (S): CB 64.188 64.188 64.937 -0.749 RESID 47 (S): H 8.316 8.316 8.057 0.259 RESID 48 (S): N 116.421 116.421 116.425 -0.004 RESID 48 (S): HA 4.446 4.446 4.499 -0.053 RESID 48 (S): CA 58.395 58.395 58.516 -0.121 RESID 48 (S): CB 63.932 63.932 63.520 0.412 RESID 48 (S): H 8.096 8.096 8.502 -0.406 RESID 49 (Q): N 120.755 120.755 118.539 2.216 RESID 49 (Q): HA 4.311 4.311 4.085 0.226 RESID 49 (Q): C 176.420 176.420 173.996 2.424 RESID 49 (Q): CA 55.842 55.842 56.075 -0.233 RESID 49 (Q): CB 29.751 29.751 27.668 2.083 RESID 49 (Q): H 8.308 8.308 8.459 -0.151 RESID 50 (A): N 124.199 124.199 125.314 -1.115 RESID 50 (A): HA 4.312 4.312 4.706 -0.394 RESID 50 (A): C 178.375 178.375 176.334 2.041 RESID 50 (A): CA 52.620 52.620 52.008 0.612 RESID 50 (A): CB 19.453 19.453 21.114 -1.661 RESID 50 (A): H 8.219 8.219 8.144 0.075 RESID 51 (S): N 113.652 113.652 116.035 -2.383 RESID 51 (S): HA 4.307 4.307 4.478 -0.171 RESID 51 (S): C 175.739 175.739 173.185 2.554 RESID 51 (S): CA 52.695 52.695 59.175 -6.480 RESID 51 (S): CB 62.104 62.104 64.440 -2.336 RESID 51 (S): H 8.148 8.148 8.547 -0.399 RESID 52 (G): N 109.442 109.442 110.705 -1.263 RESID 52 (G): C 174.511 174.511 173.240 1.271 RESID 52 (G): CA 45.398 45.398 45.499 -0.101 RESID 52 (G): H 8.267 8.267 8.363 -0.096 RESID 53 (E): N 120.137 120.137 120.055 0.082 RESID 53 (E): HA 4.553 4.553 4.984 -0.431 RESID 53 (E): CA 54.055 54.055 53.294 0.761 RESID 53 (E): CB 29.844 29.844 30.240 -0.396 RESID 53 (E): H 7.951 7.951 7.934 0.017 RESID 54 (P): HA 4.365 4.365 4.444 -0.079 RESID 54 (P): C 177.830 177.830 176.229 1.601 RESID 54 (P): CA 63.710 63.710 62.733 0.977 RESID 54 (P): CB 32.712 32.712 32.352 0.360 RESID 55 (K): N 119.406 119.406 118.267 1.139 RESID 55 (K): HA 4.265 4.265 3.980 0.285 RESID 55 (K): C 177.347 177.347 176.866 0.481 RESID 55 (K): CA 56.697 56.697 56.700 -0.003 RESID 55 (K): CB 33.246 33.246 31.247 1.999 RESID 55 (K): H 8.315 8.315 8.577 -0.262 RESID 56 (S): N 114.624 114.624 117.593 -2.969 RESID 56 (S): HA 4.564 4.564 4.401 0.163 RESID 56 (S): C 175.285 175.285 174.033 1.252 RESID 56 (S): CA 60.090 60.090 59.356 0.734 RESID 56 (S): CB 63.305 63.305 62.038 1.266 RESID 56 (S): H 8.090 8.090 8.720 -0.630 RESID 57 (S): N 116.016 116.016 115.636 0.380 RESID 57 (S): HA 4.455 4.455 4.664 -0.209 RESID 57 (S): C 174.988 174.988 174.575 0.413 RESID 57 (S): CA 58.332 58.332 57.943 0.389 RESID 57 (S): CB 63.876 63.876 64.647 -0.771 RESID 57 (S): H 8.224 8.224 8.245 -0.021 RESID 58 (T): N 116.090 116.090 120.982 -4.892 RESID 58 (T): HA 4.602 4.602 4.388 0.214 RESID 58 (T): CA 59.935 59.935 60.545 -0.610 RESID 58 (T): CB 69.773 69.773 69.582 0.191 RESID 58 (T): H 7.939 7.939 7.525 0.414 RESID 59 (P): HA 4.281 4.281 4.419 -0.138 RESID 59 (P): C 177.272 177.272 176.400 0.872 RESID 59 (P): CA 62.076 62.076 62.761 -0.685 RESID 59 (P): CB 32.778 32.778 32.144 0.634 RESID 60 (A): N 122.319 122.319 124.847 -2.528 RESID 60 (A): HA 4.219 4.219 4.229 -0.010 RESID 60 (A): C 178.277 178.277 177.021 1.256 RESID 60 (A): CA 52.500 52.500 51.751 0.749 RESID 60 (A): CB 19.459 19.459 17.614 1.845 RESID 60 (A): H 8.156 8.156 8.356 -0.200 RESID 61 (Q): N 117.680 117.680 120.304 -2.624 RESID 61 (Q): HA 4.278 4.278 4.296 -0.018 RESID 61 (Q): C 176.148 176.148 175.851 0.297 RESID 61 (Q): CA 55.525 55.525 55.221 0.304 RESID 61 (Q): CB 30.044 30.044 29.548 0.496 RESID 61 (Q): H 8.016 8.016 7.863 0.153 RESID 62 (L): N 121.805 121.805 119.734 2.071 RESID 62 (L): HA 4.129 4.129 3.755 0.374 RESID 62 (L): C 176.202 176.202 175.493 0.709 RESID 62 (L): CA 54.574 54.574 55.288 -0.714 RESID 62 (L): CB 43.290 43.290 40.891 2.399 RESID 62 (L): H 7.968 7.968 8.292 -0.324 RESID 63 (A): N 124.947 124.947 121.051 3.896 RESID 63 (A): HA 4.496 4.496 4.179 0.317 RESID 63 (A): C 176.252 176.252 175.810 0.442 RESID 63 (A): CA 50.798 50.798 52.008 -1.210 RESID 63 (A): CB 20.646 20.646 20.007 0.639 RESID 63 (A): H 8.434 8.434 7.270 1.164 RESID 64 (F): N 117.099 117.099 121.193 -4.094 RESID 64 (F): HA 5.084 5.084 5.084 0.000 RESID 64 (F): C 176.403 176.403 174.904 1.499 RESID 64 (F): CA 57.733 57.733 54.735 2.998 RESID 64 (F): CB 42.810 42.810 42.282 0.528 RESID 64 (F): H 8.446 8.446 8.095 0.351 RESID 65 (M): N 120.470 120.470 121.520 -1.050 RESID 65 (M): HA 4.902 4.902 4.658 0.244 RESID 65 (M): CA 53.984 53.984 55.562 -1.578 RESID 65 (M): CB 36.825 36.825 34.328 2.497 RESID 65 (M): H 9.050 9.050 8.796 0.254 RESID 66 (R): N 120.685 120.685 130.026 -9.341 RESID 66 (R): HA 4.143 4.143 4.659 -0.516 RESID 66 (R): C 176.916 176.916 176.344 0.572 RESID 66 (R): CA 57.962 57.962 56.089 1.873 RESID 66 (R): CB 31.072 31.072 28.269 2.803 RESID 66 (R): H 7.540 7.540 8.857 -1.317 RESID 67 (V): N 117.677 117.677 118.456 -0.779 RESID 67 (V): HA 4.714 4.714 3.956 0.758 RESID 67 (V): C 175.777 175.777 175.976 -0.199 RESID 67 (V): CA 60.919 60.919 64.397 -3.478 RESID 67 (V): CB 33.414 33.414 31.921 1.493 RESID 67 (V): H 8.859 8.859 7.993 0.866 RESID 68 (Y): N 120.707 120.707 121.728 -1.021 RESID 68 (Y): HA 4.777 4.777 4.878 -0.101 RESID 68 (Y): C 173.712 173.712 173.649 0.063 RESID 68 (Y): CA 58.305 58.305 57.227 1.078 RESID 68 (Y): CB 43.056 43.056 40.889 2.167 RESID 68 (Y): H 7.539 7.539 7.629 -0.090 RESID 69 (C): N 127.927 127.927 128.402 -0.475 RESID 69 (C): HA 5.069 5.069 5.404 -0.335 RESID 69 (C): C 174.094 174.094 173.439 0.655 RESID 69 (C): CA 57.190 57.190 58.626 -1.436 RESID 69 (C): CB 27.990 27.990 27.817 0.173 RESID 69 (C): H 7.601 7.601 8.989 -1.388 RESID 70 (G): N 114.822 114.822 113.655 1.167 RESID 70 (G): CA 46.146 46.146 45.514 0.631 RESID 70 (G): H 8.336 8.336 8.469 -0.133 RESID 71 (P): HA 4.548 4.548 4.698 -0.150 RESID 71 (P): CB 32.664 32.664 31.970 0.694 RESID 72 (S): N 112.451 112.451 116.559 -4.108 RESID 72 (S): HA 4.850 4.850 4.563 0.287 RESID 72 (S): CA 56.874 56.874 57.410 -0.535 RESID 72 (S): CB 63.248 63.248 62.783 0.465 RESID 72 (S): H 7.327 7.327 7.917 -0.590 RESID 73 (P): HA 4.193 4.193 4.510 -0.317 RESID 73 (P): CA 63.555 63.555 62.495 1.060 RESID 73 (P): CB 32.236 32.236 32.245 -0.009 RESID 74 (S): N 111.450 111.450 116.182 -4.732 RESID 74 (S): HA 3.907 3.907 3.851 0.056 RESID 74 (S): CA 56.710 56.710 59.842 -3.132 RESID 74 (S): CB 64.647 64.647 61.971 2.676 RESID 74 (S): H 6.909 6.909 8.335 -1.426 RESID 75 (C): N 124.103 124.103 124.042 0.061 RESID 75 (C): HA 3.559 3.559 4.496 -0.937 RESID 75 (C): C 171.568 171.568 174.145 -2.577 RESID 75 (C): CA 62.200 62.200 58.326 3.874 RESID 75 (C): CB 26.251 26.251 29.704 -3.454 RESID 75 (C): H 6.017 6.017 8.645 -2.628 RESID 76 (L): N 121.191 121.191 126.948 -5.757 RESID 76 (L): HA 4.823 4.823 4.499 0.324 RESID 76 (L): C 176.786 176.786 176.338 0.448 RESID 76 (L): CA 53.365 53.365 55.312 -1.947 RESID 76 (L): CB 44.226 44.226 42.651 1.575 RESID 76 (L): H 8.015 8.015 8.606 -0.591 RESID 77 (V): N 126.347 126.347 128.848 -2.501 RESID 77 (V): HA 4.252 4.252 3.995 0.257 RESID 77 (V): C 175.529 175.529 175.261 0.268 RESID 77 (V): CA 61.651 61.651 63.302 -1.651 RESID 77 (V): CB 32.676 32.676 32.017 0.659 RESID 77 (V): H 9.084 9.084 8.896 0.188 RESID 78 (Q): N 124.566 124.566 128.057 -3.491 RESID 78 (Q): HA 4.515 4.515 4.249 0.266 RESID 78 (Q): C 178.805 178.805 177.755 1.050 RESID 78 (Q): CA 56.916 56.916 56.715 0.201 RESID 78 (Q): CB 30.398 30.398 29.243 1.155 RESID 78 (Q): H 8.908 8.908 8.775 0.133 RESID 79 (S): N 116.974 116.974 119.602 -2.628 RESID 79 (S): HA 4.087 4.087 4.110 -0.023 RESID 79 (S): C 177.179 177.179 176.111 1.068 RESID 79 (S): CA 62.454 62.454 62.998 -0.544 RESID 79 (S): CB 62.787 62.787 62.868 -0.081 RESID 79 (S): H 8.458 8.458 8.626 -0.168 RESID 80 (S): N 114.734 114.734 117.915 -3.181 RESID 80 (S): HA 4.211 4.211 4.293 -0.082 RESID 80 (S): C 177.853 177.853 176.535 1.318 RESID 80 (S): CA 61.190 61.190 60.927 0.263 RESID 80 (S): CB 62.358 62.358 62.404 -0.046 RESID 80 (S): H 8.537 8.537 8.525 0.012 RESID 81 (S): N 117.137 117.137 117.438 -0.301 RESID 81 (S): HA 4.455 4.455 4.365 0.090 RESID 81 (S): C 175.702 175.702 177.014 -1.312 RESID 81 (S): CA 61.433 61.433 60.871 0.562 RESID 81 (S): CB 63.130 63.130 63.366 -0.236 RESID 81 (S): H 7.514 7.514 7.750 -0.236 RESID 82 (L): N 117.548 117.548 122.757 -5.209 RESID 82 (L): HA 4.033 4.033 4.002 0.031 RESID 82 (L): C 179.445 179.445 178.941 0.504 RESID 82 (L): CA 56.702 56.702 57.920 -1.218 RESID 82 (L): CB 41.788 41.788 41.839 -0.051 RESID 82 (L): H 7.629 7.629 7.580 0.049 RESID 83 (S): N 113.258 113.258 113.771 -0.513 RESID 83 (S): HA 4.214 4.214 4.144 0.070 RESID 83 (S): C 175.256 175.256 175.147 0.109 RESID 83 (S): CA 61.192 61.192 61.407 -0.215 RESID 83 (S): CB 63.544 63.544 63.086 0.458 RESID 83 (S): H 7.805 7.805 8.827 -1.022 RESID 84 (N): N 116.565 116.565 117.976 -1.411 RESID 84 (N): HA 4.922 4.922 4.708 0.214 RESID 84 (N): C 175.063 175.063 174.313 0.750 RESID 84 (N): CA 52.672 52.672 53.429 -0.757 RESID 84 (N): CB 39.691 39.691 39.497 0.194 RESID 84 (N): H 7.612 7.612 7.530 0.082 RESID 85 (A): N 119.819 119.819 122.034 -2.215 RESID 85 (A): HA 4.249 4.249 4.443 -0.194 RESID 85 (A): C 178.113 178.113 176.839 1.274 RESID 85 (A): CA 53.065 53.065 51.901 1.164 RESID 85 (A): CB 19.820 19.820 19.615 0.205 RESID 85 (A): H 7.558 7.558 7.551 0.007 RESID 86 (H): N 118.388 118.388 122.571 -4.183 RESID 86 (H): HA 4.405 4.405 4.740 -0.335 RESID 86 (H): C 175.333 175.333 175.100 0.233 RESID 86 (H): CA 55.619 55.619 55.700 -0.081 RESID 86 (H): CB 29.198 29.198 31.413 -2.215 RESID 86 (H): H 8.280 8.280 8.410 -0.130 RESID 87 (I): N 126.618 126.618 127.444 -0.826 RESID 87 (I): HA 4.055 4.055 4.122 -0.067 RESID 87 (I): C 174.718 174.718 175.997 -1.279 RESID 87 (I): CA 59.427 59.427 60.192 -0.765 RESID 87 (I): CB 37.442 37.442 37.270 0.172 RESID 87 (I): H 7.873 7.873 8.333 -0.460 RESID 88 (D): N 124.684 124.684 127.509 -2.825 RESID 88 (D): HA 4.512 4.512 4.536 -0.024 RESID 88 (D): C 176.506 176.506 175.045 1.461 RESID 88 (D): CA 53.237 53.237 54.479 -1.242 RESID 88 (D): CB 43.761 43.761 41.532 2.229 RESID 88 (D): H 8.572 8.572 8.667 -0.095 RESID 89 (Y): N 122.959 122.959 126.710 -3.751 RESID 89 (Y): HA 4.379 4.379 4.673 -0.294 RESID 89 (Y): C 176.631 176.631 175.367 1.264 RESID 89 (Y): CA 58.629 58.629 57.464 1.165 RESID 89 (Y): CB 38.462 38.462 37.524 0.938 RESID 89 (Y): H 8.533 8.533 8.541 -0.008 RESID 90 (T): N 115.232 115.232 114.061 1.171 RESID 90 (T): HA 3.974 3.974 4.557 -0.583 RESID 90 (T): C 176.298 176.298 175.116 1.182 RESID 90 (T): CA 65.610 65.610 62.588 3.022 RESID 90 (T): CB 68.758 68.758 70.293 -1.535 RESID 90 (T): H 8.024 8.024 8.544 -0.520 RESID 91 (T): N 112.253 112.253 113.200 -0.947 RESID 91 (T): HA 4.290 4.290 4.484 -0.194 RESID 91 (T): C 174.644 174.644 174.073 0.571 RESID 91 (T): CA 61.288 61.288 62.778 -1.490 RESID 91 (T): CB 69.418 69.418 70.843 -1.425 RESID 91 (T): H 8.013 8.013 8.569 -0.556 RESID 92 (K): N 121.833 121.833 121.391 0.442 RESID 92 (K): HA 4.459 4.459 4.682 -0.223 RESID 92 (K): CA 54.432 54.432 53.571 0.861 RESID 92 (K): CB 29.423 29.423 35.649 -6.226 RESID 92 (K): H 7.883 7.883 7.918 -0.035 RESID 93 (P): HA 4.211 4.211 4.502 -0.291 RESID 93 (P): C 176.775 176.775 175.446 1.329 RESID 93 (P): CA 63.385 63.385 62.700 0.685 RESID 93 (P): CB 32.214 32.214 31.002 1.212 RESID 94 (A): N 122.487 122.487 126.071 -3.584 RESID 94 (A): HA 4.865 4.865 4.922 -0.057 RESID 94 (A): C 175.790 175.790 175.786 0.004 RESID 94 (A): CA 51.011 51.011 50.455 0.556 RESID 94 (A): CB 22.840 22.840 22.623 0.216 RESID 94 (A): H 8.072 8.072 7.726 0.346 RESID 95 (I): N 120.526 120.526 122.223 -1.697 RESID 95 (I): HA 4.291 4.291 4.403 -0.112 RESID 95 (I): C 175.063 175.063 175.918 -0.855 RESID 95 (I): CA 60.430 60.430 62.130 -1.700 RESID 95 (I): CB 40.656 40.656 38.929 1.727 RESID 95 (I): H 8.099 8.099 8.468 -0.369 RESID 96 (I): N 126.053 126.053 126.634 -0.581 RESID 96 (I): HA 4.954 4.954 4.422 0.532 RESID 96 (I): C 175.609 175.609 174.992 0.617 RESID 96 (I): CA 60.290 60.290 59.980 0.310 RESID 96 (I): CB 39.899 39.899 37.075 2.824 RESID 96 (I): H 9.393 9.393 7.939 1.454 RESID 97 (F): N 120.455 120.455 126.362 -5.907 RESID 97 (F): HA 6.017 6.017 5.169 0.848 RESID 97 (F): C 177.044 177.044 174.863 2.181 RESID 97 (F): CA 55.769 55.769 56.294 -0.525 RESID 97 (F): CB 43.686 43.686 43.432 0.254 RESID 97 (F): H 8.626 8.626 9.061 -0.435 RESID 98 (R): N 117.253 117.253 120.616 -3.363 RESID 98 (R): HA 5.441 5.441 5.331 0.110 RESID 98 (R): C 176.125 176.125 174.430 1.695 RESID 98 (R): CA 54.963 54.963 54.952 0.011 RESID 98 (R): CB 35.621 35.621 34.477 1.144 RESID 98 (R): H 9.041 9.041 8.744 0.297 RESID 99 (I): N 120.894 120.894 122.306 -1.412 RESID 99 (I): HA 5.019 5.019 4.647 0.372 RESID 99 (I): C 174.486 174.486 173.547 0.939 RESID 99 (I): CA 60.934 60.934 59.427 1.507 RESID 99 (I): CB 41.415 41.415 41.840 -0.425 RESID 99 (I): H 8.499 8.499 7.924 0.575 RESID 100 (A): N 127.368 127.368 126.211 1.157 RESID 100 (A): HA 4.888 4.888 4.637 0.251 RESID 100 (A): C 175.044 175.044 174.703 0.341 RESID 100 (A): CA 51.356 51.356 50.468 0.888 RESID 100 (A): CB 24.590 24.590 22.921 1.669 RESID 100 (A): H 8.779 8.779 8.165 0.614 RESID 101 (A): N 123.472 123.472 122.541 0.931 RESID 101 (A): HA 5.118 5.118 3.069 2.049 RESID 101 (A): C 174.314 174.314 176.961 -2.647 RESID 101 (A): CA 50.568 50.568 51.083 -0.515 RESID 101 (A): CB 24.621 24.621 19.244 5.377 RESID 101 (A): H 9.955 9.955 7.966 1.989 RESID 102 (R): N 119.295 119.295 123.805 -4.510 RESID 102 (R): HA 4.591 4.591 4.236 0.355 RESID 102 (R): C 176.649 176.649 174.837 1.812 RESID 102 (R): CA 54.071 54.071 54.652 -0.581 RESID 102 (R): CB 33.170 33.170 30.051 3.119 RESID 102 (R): H 8.474 8.474 8.301 0.173 RESID 103 (N): N 124.198 124.198 123.031 1.167 RESID 103 (N): HA 5.454 5.454 5.317 0.137 RESID 103 (N): C 176.327 176.327 175.880 0.447 RESID 103 (N): CA 51.304 51.304 51.051 0.253 RESID 103 (N): CB 39.659 39.659 40.372 -0.713 RESID 103 (N): H 7.816 7.816 8.207 -0.391 RESID 104 (E): N 115.270 115.270 119.455 -4.185 RESID 104 (E): HA 3.853 3.853 3.946 -0.093 RESID 104 (E): C 177.716 177.716 178.332 -0.616 RESID 104 (E): CA 59.905 59.905 59.346 0.559 RESID 104 (E): CB 29.164 29.164 29.773 -0.610 RESID 104 (E): H 9.416 9.416 8.537 0.879 RESID 105 (K): N 116.576 116.576 117.352 -0.776 RESID 105 (K): HA 4.262 4.262 4.210 0.052 RESID 105 (K): C 177.667 177.667 176.828 0.839 RESID 105 (K): CA 57.055 57.055 57.193 -0.138 RESID 105 (K): CB 33.051 33.051 33.398 -0.346 RESID 105 (K): H 7.737 7.737 8.493 -0.756 RESID 106 (G): N 104.067 104.067 105.004 -0.937 RESID 106 (G): C 172.796 172.796 172.330 0.466 RESID 106 (G): CA 45.916 45.916 44.371 1.545 RESID 106 (G): H 7.906 7.906 7.512 0.394 RESID 107 (Y): N 117.296 117.296 120.265 -2.969 RESID 107 (Y): HA 4.749 4.749 4.446 0.303 RESID 107 (Y): C 178.772 178.772 176.128 2.644 RESID 107 (Y): CA 59.800 59.800 57.804 1.996 RESID 107 (Y): CB 40.566 40.566 37.261 3.305 RESID 107 (Y): H 8.378 8.378 8.232 0.146 RESID 108 (G): N 107.379 107.379 111.958 -4.579 RESID 108 (G): CA 44.262 44.262 44.255 0.007 RESID 108 (G): H 8.651 8.651 8.215 0.436 RESID 109 (P): CA 61.945 61.945 61.552 0.393 RESID 110 (A): HA 4.871 4.871 4.525 0.346 RESID 110 (A): C 179.404 179.404 176.172 3.232 RESID 110 (A): CA 50.268 50.268 52.032 -1.764 RESID 110 (A): CB 20.115 20.115 21.592 -1.477 RESID 111 (T): N 118.432 118.432 120.468 -2.036 RESID 111 (T): HA 4.396 4.396 4.129 0.267 RESID 111 (T): C 173.449 173.449 174.201 -0.752 RESID 111 (T): CA 61.721 61.721 63.033 -1.312 RESID 111 (T): CB 69.967 69.967 68.951 1.016 RESID 111 (T): H 8.810 8.810 8.265 0.545 RESID 112 (Q): N 127.590 127.590 128.749 -1.159 RESID 112 (Q): HA 5.337 5.337 4.673 0.664 RESID 112 (Q): C 175.442 175.442 174.651 0.791 RESID 112 (Q): CA 54.803 54.803 55.683 -0.880 RESID 112 (Q): CB 31.753 31.753 28.991 2.762 RESID 112 (Q): H 8.698 8.698 8.723 -0.025 RESID 113 (V): N 123.646 123.646 127.671 -4.025 RESID 113 (V): HA 4.574 4.574 4.456 0.118 RESID 113 (V): C 173.891 173.891 174.547 -0.656 RESID 113 (V): CA 60.284 60.284 60.948 -0.664 RESID 113 (V): CB 36.064 36.064 34.548 1.516 RESID 113 (V): H 9.101 9.101 8.857 0.244 RESID 114 (R): N 122.944 122.944 121.654 1.290 RESID 114 (R): HA 4.933 4.933 5.598 -0.665 RESID 114 (R): C 175.683 175.683 175.279 0.404 RESID 114 (R): CA 54.749 54.749 55.202 -0.453 RESID 114 (R): CB 32.053 32.053 33.072 -1.019 RESID 114 (R): H 8.434 8.434 8.482 -0.049 RESID 115 (W): N 126.067 126.067 124.230 1.837 RESID 115 (W): HA 5.257 5.257 4.983 0.274 RESID 115 (W): CA 54.521 54.521 56.600 -2.079 RESID 115 (W): CB 30.048 30.048 31.596 -1.548 RESID 115 (W): H 9.944 9.944 9.091 0.853 RESID 116 (L): N 130.031 130.031 125.675 4.356 RESID 116 (L): HA 4.263 4.263 4.400 -0.137 RESID 116 (L): CA 55.697 55.697 53.669 2.028 RESID 116 (L): CB 41.727 41.727 42.184 -0.457 RESID 116 (L): H 8.722 8.722 8.397 0.325 RESID 117 (Q): N 124.737 124.737 116.339 8.398 RESID 117 (Q): HA 4.048 4.048 3.758 0.290 RESID 117 (Q): CA 57.436 57.436 57.196 0.240 RESID 117 (Q): CB 31.668 31.668 27.611 4.057 RESID 117 (Q): H 7.453 7.453 8.673 -1.220 RESID 118 (E): N 118.531 118.531 117.842 0.689 RESID 118 (E): HA 3.395 3.395 4.129 -0.734 RESID 118 (E): CA 54.682 54.682 56.643 -1.961 RESID 118 (E): CB 29.372 29.372 29.810 -0.438 RESID 118 (E): H 7.891 7.891 8.192 -0.301 RESID 119 (T): N 121.831 121.831 114.629 7.202 RESID 119 (T): HA 4.267 4.267 4.499 -0.232 RESID 119 (T): CA 55.604 55.604 61.946 -6.342 RESID 119 (T): CB 69.285 69.285 68.307 0.978 RESID 119 (T): H 7.892 7.892 7.718 0.174 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.313 ----- ----- RESID 8 (G): -4.814 ----- ----- 0.155 ----- 0.075 RESID 9 (A): -2.320 0.112 ----- 0.249 -2.172 0.130 RESID 10 (P): ----- -0.444 ----- 0.393 0.501 ----- RESID 11 (C): 0.796 0.103 -2.088 0.117 0.795 0.215 RESID 12 (A): 0.719 -0.084 -0.705 -0.585 0.538 -0.151 RESID 13 (I): -1.548 0.150 1.161 -0.333 -0.220 -0.109 RESID 14 (K): 1.519 -0.147 1.006 0.427 -1.453 0.672 RESID 15 (I): -0.256 -0.030 0.296 0.422 0.789 -0.327 RESID 16 (S): -2.769 0.032 0.814 -0.495 0.497 0.700 RESID 17 (K): 3.303 0.179 1.211 1.534 -0.473 0.698 RESID 18 (S): 4.478 0.146 ----- 0.211 0.029 0.261 RESID 19 (P): ----- -0.257 1.749 1.855 1.247 ----- RESID 20 (D): -9.149 -0.043 2.016 -1.182 -2.377 -0.636 RESID 21 (G): 1.232 ----- 0.710 0.142 ----- 0.211 RESID 22 (A): 1.725 -0.015 -1.059 0.581 0.398 0.458 RESID 23 (H): -4.050 0.758 -0.057 -0.733 2.464 0.158 RESID 24 (L): 1.492 0.986 0.855 1.027 4.462 1.005 RESID 25 (T): -6.961 0.241 0.339 1.132 0.993 0.424 RESID 26 (W): -5.727 0.135 0.194 0.005 -0.060 -0.167 RESID 27 (E): -3.255 0.017 ----- -0.329 -1.116 0.086 RESID 28 (P): ----- -0.523 ----- 3.831 1.383 ----- RESID 29 (P): ----- -0.293 ----- -1.184 0.077 ----- RESID 30 (S): -8.930 -0.788 ----- -0.214 1.912 -0.294 RESID 31 (V): -4.006 -0.333 ----- -0.024 0.051 0.636 RESID 32 (T): 5.593 -0.445 ----- -0.328 -8.450 -0.111 RESID 33 (S): -1.350 -0.130 -0.880 0.487 -0.594 -0.342 RESID 34 (G): -2.694 ----- 0.117 -0.278 ----- -0.029 RESID 35 (K): 2.112 -0.307 0.786 0.579 1.264 0.267 RESID 36 (I): -1.861 -0.002 0.573 -3.808 -3.164 0.096 RESID 37 (I): 1.289 -0.412 0.220 -0.245 -0.395 -0.510 RESID 38 (E): -1.166 -0.589 -2.279 -0.251 0.143 -0.564 RESID 39 (Y): -0.565 0.679 2.298 -0.796 -0.315 -0.319 RESID 40 (S): -1.959 0.273 0.956 2.083 3.705 0.073 RESID 41 (V): -3.810 0.248 0.496 0.210 -0.364 0.155 RESID 42 (Y): 0.985 0.275 0.193 0.647 2.856 0.949 RESID 43 (L): -1.982 0.716 1.622 1.233 2.459 0.584 RESID 44 (A): -0.948 -0.117 1.954 -0.048 -0.545 0.781 RESID 45 (I): -0.122 -0.384 1.347 1.793 -0.438 0.413 RESID 46 (Q): -0.320 -0.239 1.540 0.460 2.049 0.089 RESID 47 (S): 0.448 -0.164 0.913 0.501 -0.749 0.259 RESID 48 (S): -0.004 -0.053 ----- -0.121 0.412 -0.406 RESID 49 (Q): 2.216 0.226 2.424 -0.233 2.083 -0.151 RESID 50 (A): -1.115 -0.394 2.041 0.612 -1.661 0.075 RESID 51 (S): -2.383 -0.171 2.554 -6.480 -2.336 -0.399 RESID 52 (G): -1.263 ----- 1.271 -0.101 ----- -0.096 RESID 53 (E): 0.082 -0.431 ----- 0.761 -0.396 0.017 RESID 54 (P): ----- -0.079 1.601 0.977 0.360 ----- RESID 55 (K): 1.139 0.285 0.481 -0.003 1.999 -0.262 RESID 56 (S): -2.969 0.163 1.252 0.734 1.266 -0.630 RESID 57 (S): 0.380 -0.209 0.413 0.389 -0.771 -0.021 RESID 58 (T): -4.892 0.214 ----- -0.610 0.191 0.414 RESID 59 (P): ----- -0.138 0.872 -0.685 0.634 ----- RESID 60 (A): -2.528 -0.010 1.256 0.749 1.845 -0.200 RESID 61 (Q): -2.624 -0.018 0.297 0.304 0.496 0.153 RESID 62 (L): 2.071 0.374 0.709 -0.714 2.399 -0.324 RESID 63 (A): 3.896 0.317 0.442 -1.210 0.639 1.164 RESID 64 (F): -4.094 0.000 1.499 2.998 0.528 0.351 RESID 65 (M): -1.050 0.244 ----- -1.578 2.497 0.254 RESID 66 (R): -9.341 -0.516 0.572 1.873 2.803 -1.317 RESID 67 (V): -0.779 0.758 -0.199 -3.478 1.493 0.866 RESID 68 (Y): -1.021 -0.101 0.063 1.078 2.167 -0.090 RESID 69 (C): -0.475 -0.335 0.655 -1.436 0.173 -1.388 RESID 70 (G): 1.167 ----- ----- 0.631 ----- -0.133 RESID 71 (P): ----- -0.150 ----- ----- 0.694 ----- RESID 72 (S): -4.108 0.287 ----- -0.535 0.465 -0.590 RESID 73 (P): ----- -0.317 ----- 1.060 -0.009 ----- RESID 74 (S): -4.732 0.056 ----- -3.132 2.676 -1.426 RESID 75 (C): 0.061 -0.937 -2.577 3.874 -3.454 -2.628 RESID 76 (L): -5.757 0.324 0.448 -1.947 1.575 -0.591 RESID 77 (V): -2.501 0.257 0.268 -1.651 0.659 0.188 RESID 78 (Q): -3.491 0.266 1.050 0.201 1.155 0.133 RESID 79 (S): -2.628 -0.023 1.068 -0.544 -0.081 -0.168 RESID 80 (S): -3.181 -0.082 1.318 0.263 -0.046 0.012 RESID 81 (S): -0.301 0.090 -1.312 0.562 -0.236 -0.236 RESID 82 (L): -5.209 0.031 0.504 -1.218 -0.051 0.049 RESID 83 (S): -0.513 0.070 0.109 -0.215 0.458 -1.022 RESID 84 (N): -1.411 0.214 0.750 -0.757 0.194 0.082 RESID 85 (A): -2.215 -0.194 1.274 1.164 0.205 0.007 RESID 86 (H): -4.183 -0.335 0.233 -0.081 -2.215 -0.130 RESID 87 (I): -0.826 -0.067 -1.279 -0.765 0.172 -0.460 RESID 88 (D): -2.825 -0.024 1.461 -1.242 2.229 -0.095 RESID 89 (Y): -3.751 -0.294 1.264 1.165 0.938 -0.008 RESID 90 (T): 1.171 -0.583 1.182 3.022 -1.535 -0.520 RESID 91 (T): -0.947 -0.194 0.571 -1.490 -1.425 -0.556 RESID 92 (K): 0.442 -0.223 ----- 0.861 -6.226 -0.035 RESID 93 (P): ----- -0.291 1.329 0.685 1.212 ----- RESID 94 (A): -3.584 -0.057 0.004 0.556 0.216 0.346 RESID 95 (I): -1.697 -0.112 -0.855 -1.700 1.727 -0.369 RESID 96 (I): -0.581 0.532 0.617 0.310 2.824 1.454 RESID 97 (F): -5.907 0.848 2.181 -0.525 0.254 -0.435 RESID 98 (R): -3.363 0.110 1.695 0.011 1.144 0.297 RESID 99 (I): -1.412 0.372 0.939 1.507 -0.425 0.575 RESID 100 (A): 1.157 0.251 0.341 0.888 1.669 0.614 RESID 101 (A): 0.931 2.049 -2.647 -0.515 5.377 1.989 RESID 102 (R): -4.510 0.355 1.812 -0.581 3.119 0.173 RESID 103 (N): 1.167 0.137 0.447 0.253 -0.713 -0.391 RESID 104 (E): -4.185 -0.093 -0.616 0.559 -0.610 0.879 RESID 105 (K): -0.776 0.052 0.839 -0.138 -0.346 -0.756 RESID 106 (G): -0.937 ----- 0.466 1.545 ----- 0.394 RESID 107 (Y): -2.969 0.303 2.644 1.996 3.305 0.146 RESID 108 (G): -4.579 ----- ----- 0.007 ----- 0.436 RESID 109 (P): ----- ----- ----- 0.393 ----- ----- RESID 110 (A): ----- 0.346 3.232 -1.764 -1.477 ----- RESID 111 (T): -2.036 0.267 -0.752 -1.312 1.016 0.545 RESID 112 (Q): -1.159 0.664 0.791 -0.880 2.762 -0.025 RESID 113 (V): -4.025 0.118 -0.656 -0.664 1.516 0.244 RESID 114 (R): 1.290 -0.665 0.404 -0.453 -1.019 -0.049 RESID 115 (W): 1.837 0.274 ----- -2.079 -1.548 0.853 RESID 116 (L): 4.356 -0.137 ----- 2.028 -0.457 0.325 RESID 117 (Q): 8.398 0.290 ----- 0.240 4.057 -1.220 RESID 118 (E): 0.689 -0.734 ----- -1.961 -0.438 -0.301 RESID 119 (T): 7.202 -0.232 ----- -6.342 0.978 0.174 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 102 Average Difference: 1.298 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 105 Average Difference: -0.023 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 85 Average Difference: -0.624 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 5.782 ppm Count: 113 Average Difference: 0.565 +/- 5.780 ppm DATA CS_STAT_INFO CB RMS: 1.949 ppm Count: 105 Average Difference: -0.400 +/- 1.917 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 102 Average Difference: -0.011 +/- 0.615 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 123.992 -6.120 RESID 6 (F): HA 4.790 4.790 4.808 -0.018 RESID 6 (F): CA 56.026 56.026 53.072 2.954 RESID 6 (F): CB 38.260 38.260 40.045 -1.785 RESID 6 (F): H 7.818 7.818 7.981 -0.163 RESID 7 (P): CA 4.186 4.186 62.929 -58.743 RESID 8 (G): N 101.657 101.657 110.650 -8.993 RESID 8 (G): CA 44.176 44.176 45.806 -1.630 RESID 8 (G): H 7.927 7.927 7.824 0.103 RESID 9 (A): N 120.767 120.767 124.831 -4.064 RESID 9 (A): HA 4.865 4.865 4.536 0.329 RESID 9 (A): CA 50.198 50.198 50.115 0.083 RESID 9 (A): CB 18.937 18.937 20.916 -1.979 RESID 9 (A): H 8.235 8.235 7.890 0.345 RESID 10 (P): HA 4.357 4.357 4.633 -0.276 RESID 10 (P): CA 63.312 63.312 62.731 0.581 RESID 10 (P): CB 32.811 32.811 32.397 0.414 RESID 11 (C): N 114.905 114.905 117.424 -2.519 RESID 11 (C): HA 4.938 4.938 4.640 0.298 RESID 11 (C): C 172.706 172.706 175.159 -2.453 RESID 11 (C): CA 56.838 56.838 57.508 -0.670 RESID 11 (C): CB 32.139 32.139 30.887 1.252 RESID 11 (C): H 8.084 8.084 8.449 -0.365 RESID 12 (A): N 120.844 120.844 122.450 -1.606 RESID 12 (A): HA 3.927 3.927 3.996 -0.069 RESID 12 (A): C 176.005 176.005 176.612 -0.607 RESID 12 (A): CA 52.764 52.764 53.683 -0.919 RESID 12 (A): CB 17.596 17.596 17.792 -0.196 RESID 12 (A): H 8.535 8.535 8.614 -0.079 RESID 13 (I): N 116.800 116.800 118.272 -1.472 RESID 13 (I): HA 4.453 4.453 4.301 0.152 RESID 13 (I): C 177.506 177.506 176.803 0.703 RESID 13 (I): CA 62.335 62.335 62.356 -0.021 RESID 13 (I): CB 37.868 37.868 38.458 -0.590 RESID 13 (I): H 7.802 7.802 7.770 0.032 RESID 14 (K): N 129.030 129.030 127.845 1.185 RESID 14 (K): HA 4.597 4.597 4.739 -0.142 RESID 14 (K): C 175.508 175.508 174.548 0.960 RESID 14 (K): CA 55.552 55.552 55.087 0.465 RESID 14 (K): CB 35.288 35.288 35.723 -0.435 RESID 14 (K): H 9.249 9.249 8.264 0.985 RESID 15 (I): N 121.333 121.333 119.182 2.151 RESID 15 (I): HA 4.584 4.584 5.008 -0.424 RESID 15 (I): C 175.983 175.983 175.760 0.223 RESID 15 (I): CA 60.808 60.808 59.992 0.816 RESID 15 (I): CB 40.620 40.620 40.860 -0.240 RESID 15 (I): H 8.231 8.231 8.214 0.017 RESID 16 (S): N 120.251 120.251 118.340 1.911 RESID 16 (S): HA 4.933 4.933 4.859 0.074 RESID 16 (S): C 173.725 173.725 174.826 -1.101 RESID 16 (S): CA 56.656 56.656 57.665 -1.009 RESID 16 (S): CB 65.750 65.750 65.240 0.510 RESID 16 (S): H 8.694 8.694 8.588 0.106 RESID 17 (K): N 124.155 124.155 120.186 3.969 RESID 17 (K): HA 4.660 4.660 4.256 0.404 RESID 17 (K): C 175.815 175.815 174.594 1.221 RESID 17 (K): CA 57.275 57.275 57.667 -0.392 RESID 17 (K): CB 34.566 34.566 33.232 1.334 RESID 17 (K): H 8.985 8.985 8.380 0.605 RESID 18 (S): N 121.663 121.663 112.778 8.885 RESID 18 (S): HA 5.076 5.076 4.805 0.271 RESID 18 (S): CA 56.676 56.676 55.537 1.139 RESID 18 (S): CB 64.993 64.993 64.594 0.398 RESID 18 (S): H 8.555 8.555 8.189 0.366 RESID 19 (P): HA 4.334 4.334 4.562 -0.228 RESID 19 (P): C 177.406 177.406 176.670 0.736 RESID 19 (P): CA 65.489 65.489 64.758 0.731 RESID 19 (P): CB 32.065 32.065 32.405 -0.340 RESID 20 (D): N 110.573 110.573 117.252 -6.679 RESID 20 (D): HA 4.679 4.679 4.680 -0.001 RESID 20 (D): C 176.667 176.667 175.811 0.856 RESID 20 (D): CA 53.558 53.558 53.488 0.070 RESID 20 (D): CB 41.423 41.423 42.851 -1.428 RESID 20 (D): H 8.019 8.019 8.117 -0.098 RESID 21 (G): N 107.592 107.592 106.481 1.111 RESID 21 (G): C 172.365 172.365 171.907 0.458 RESID 21 (G): CA 45.730 45.730 45.466 0.264 RESID 21 (G): H 7.623 7.623 7.319 0.304 RESID 22 (A): N 123.764 123.764 123.478 0.286 RESID 22 (A): HA 4.787 4.787 4.783 0.004 RESID 22 (A): C 175.801 175.801 175.956 -0.155 RESID 22 (A): CA 50.779 50.779 50.569 0.210 RESID 22 (A): CB 21.134 21.134 21.080 0.054 RESID 22 (A): H 8.704 8.704 7.726 0.978 RESID 23 (H): N 120.666 120.666 124.615 -3.949 RESID 23 (H): HA 4.981 4.981 4.376 0.605 RESID 23 (H): C 174.199 174.199 174.414 -0.215 RESID 23 (H): CA 54.267 54.267 56.502 -2.235 RESID 23 (H): CB 29.989 29.989 28.958 1.031 RESID 23 (H): H 9.088 9.088 8.115 0.973 RESID 24 (L): N 127.467 127.467 124.515 2.952 RESID 24 (L): HA 5.180 5.180 4.651 0.529 RESID 24 (L): C 176.430 176.430 176.924 -0.494 RESID 24 (L): CA 55.528 55.528 54.571 0.957 RESID 24 (L): CB 44.957 44.957 43.002 1.955 RESID 24 (L): H 8.702 8.702 7.680 1.022 RESID 25 (T): N 111.459 111.459 109.718 1.741 RESID 25 (T): HA 4.186 4.186 4.224 -0.038 RESID 25 (T): C 172.720 172.720 172.855 -0.135 RESID 25 (T): CA 60.798 60.798 61.884 -1.086 RESID 25 (T): CB 72.021 72.021 71.444 0.577 RESID 25 (T): H 8.643 8.643 8.211 0.432 RESID 26 (W): N 117.073 117.073 119.279 -2.206 RESID 26 (W): HA 5.033 5.033 5.131 -0.098 RESID 26 (W): C 173.425 173.425 173.479 -0.054 RESID 26 (W): CA 56.687 56.687 56.923 -0.236 RESID 26 (W): CB 30.157 30.157 31.188 -1.031 RESID 26 (W): H 7.301 7.301 8.030 -0.729 RESID 27 (E): N 115.563 115.563 119.723 -4.160 RESID 27 (E): HA 4.822 4.822 4.958 -0.136 RESID 27 (E): CA 52.889 52.889 53.107 -0.218 RESID 27 (E): CB 30.830 30.830 33.166 -2.336 RESID 27 (E): H 8.753 8.753 8.840 -0.087 RESID 28 (P): HA 4.339 4.339 5.053 -0.714 RESID 28 (P): CA 65.547 65.547 61.631 3.916 RESID 28 (P): CB 32.141 32.141 30.947 1.194 RESID 29 (P): HA 4.285 4.285 4.474 -0.189 RESID 29 (P): CA 61.980 61.980 62.780 -0.800 RESID 29 (P): CB 32.884 32.884 32.155 0.729 RESID 30 (S): N 110.838 110.838 116.791 -5.953 RESID 30 (S): HA 3.910 3.910 4.584 -0.674 RESID 30 (S): CA 56.967 56.967 58.456 -1.489 RESID 30 (S): CB 64.771 64.771 63.125 1.646 RESID 30 (S): H 8.317 8.317 8.554 -0.237 RESID 31 (V): N 114.209 114.209 122.808 -8.599 RESID 31 (V): HA 4.208 4.208 4.222 -0.014 RESID 31 (V): CA 61.780 61.780 63.802 -2.022 RESID 31 (V): CB 32.771 32.771 31.660 1.111 RESID 31 (V): H 8.320 8.320 8.179 0.141 RESID 32 (T): N 119.600 119.600 110.830 8.770 RESID 32 (T): HA 4.179 4.179 4.525 -0.346 RESID 32 (T): CA 60.465 60.465 60.854 -0.389 RESID 32 (T): CB 63.211 63.211 71.704 -8.493 RESID 32 (T): H 7.828 7.828 7.562 0.266 RESID 33 (S): N 115.967 115.967 117.051 -1.084 RESID 33 (S): HA 4.179 4.179 4.221 -0.042 RESID 33 (S): C 174.332 174.332 175.319 -0.987 RESID 33 (S): CA 60.428 60.428 59.877 0.552 RESID 33 (S): CB 62.209 62.209 63.084 -0.875 RESID 33 (S): H 8.292 8.292 8.513 -0.221 RESID 34 (G): N 106.879 106.879 109.944 -3.065 RESID 34 (G): C 173.709 173.709 174.108 -0.399 RESID 34 (G): CA 44.371 44.371 44.564 -0.193 RESID 34 (G): H 7.848 7.848 8.179 -0.331 RESID 35 (K): N 122.205 122.205 126.066 -3.861 RESID 35 (K): HA 4.310 4.310 4.365 -0.055 RESID 35 (K): C 176.262 176.262 175.246 1.016 RESID 35 (K): CA 55.671 55.671 55.564 0.107 RESID 35 (K): CB 34.247 34.247 31.724 2.523 RESID 35 (K): H 8.628 8.628 8.403 0.225 RESID 36 (I): N 120.178 120.178 121.464 -1.286 RESID 36 (I): HA 4.121 4.121 4.035 0.086 RESID 36 (I): C 177.751 177.751 177.152 0.599 RESID 36 (I): CA 58.921 58.921 62.417 -3.496 RESID 36 (I): CB 35.312 35.312 38.796 -3.484 RESID 36 (I): H 8.344 8.344 7.926 0.418 RESID 37 (I): N 122.285 122.285 120.310 1.975 RESID 37 (I): HA 4.217 4.217 4.556 -0.339 RESID 37 (I): C 176.085 176.085 175.896 0.189 RESID 37 (I): CA 60.942 60.942 61.411 -0.469 RESID 37 (I): CB 39.799 39.799 40.341 -0.542 RESID 37 (I): H 8.460 8.460 9.084 -0.624 RESID 38 (E): N 116.489 116.489 118.776 -2.287 RESID 38 (E): HA 4.169 4.169 4.681 -0.512 RESID 38 (E): C 171.864 171.864 174.202 -2.338 RESID 38 (E): CA 55.976 55.976 56.014 -0.038 RESID 38 (E): CB 34.480 34.480 32.910 1.570 RESID 38 (E): H 7.143 7.143 7.744 -0.601 RESID 39 (Y): N 118.418 118.418 117.027 1.391 RESID 39 (Y): HA 5.695 5.695 5.277 0.418 RESID 39 (Y): C 176.190 176.190 174.416 1.774 RESID 39 (Y): CA 56.911 56.911 57.737 -0.826 RESID 39 (Y): CB 43.736 43.736 43.449 0.287 RESID 39 (Y): H 8.860 8.860 8.568 0.292 RESID 40 (S): N 111.613 111.613 113.172 -1.559 RESID 40 (S): HA 5.497 5.497 3.716 1.781 RESID 40 (S): C 172.888 172.888 171.941 0.947 RESID 40 (S): CA 58.729 58.729 56.491 2.238 RESID 40 (S): CB 69.596 69.596 65.179 4.417 RESID 40 (S): H 8.705 8.705 8.277 0.428 RESID 41 (V): N 119.202 119.202 120.362 -1.160 RESID 41 (V): HA 4.836 4.836 4.350 0.486 RESID 41 (V): C 175.106 175.106 173.906 1.200 RESID 41 (V): CA 60.666 60.666 61.018 -0.352 RESID 41 (V): CB 34.691 34.691 34.609 0.082 RESID 41 (V): H 8.428 8.428 8.047 0.381 RESID 42 (Y): N 124.792 124.792 124.545 0.247 RESID 42 (Y): HA 5.496 5.496 4.736 0.760 RESID 42 (Y): C 174.659 174.659 173.883 0.776 RESID 42 (Y): CA 55.760 55.760 55.651 0.109 RESID 42 (Y): CB 42.396 42.396 39.068 3.328 RESID 42 (Y): H 9.773 9.773 8.740 1.033 RESID 43 (L): N 123.210 123.210 126.717 -3.507 RESID 43 (L): HA 5.253 5.253 4.777 0.476 RESID 43 (L): C 176.296 176.296 175.637 0.659 RESID 43 (L): CA 53.346 53.346 54.072 -0.726 RESID 43 (L): CB 48.549 48.549 44.036 4.513 RESID 43 (L): H 9.368 9.368 8.930 0.438 RESID 44 (A): N 127.556 127.556 128.870 -1.314 RESID 44 (A): HA 4.324 4.324 4.764 -0.440 RESID 44 (A): C 178.318 178.318 176.853 1.465 RESID 44 (A): CA 51.744 51.744 52.202 -0.458 RESID 44 (A): CB 18.649 18.649 19.674 -1.024 RESID 44 (A): H 8.366 8.366 7.861 0.505 RESID 45 (I): N 119.672 119.672 117.005 2.667 RESID 45 (I): HA 4.743 4.743 4.864 -0.121 RESID 45 (I): C 175.937 175.937 175.423 0.514 RESID 45 (I): CA 60.120 60.120 58.318 1.802 RESID 45 (I): CB 41.789 41.789 41.223 0.566 RESID 45 (I): H 8.599 8.599 8.465 0.134 RESID 46 (Q): N 120.248 120.248 120.991 -0.743 RESID 46 (Q): HA 4.407 4.407 3.554 0.853 RESID 46 (Q): C 176.355 176.355 175.148 1.207 RESID 46 (Q): CA 55.814 55.814 57.250 -1.436 RESID 46 (Q): CB 29.840 29.840 27.227 2.613 RESID 46 (Q): H 8.207 8.207 8.149 0.058 RESID 47 (S): N 117.541 117.541 116.502 1.039 RESID 47 (S): HA 4.445 4.445 4.405 0.040 RESID 47 (S): C 175.100 175.100 174.616 0.484 RESID 47 (S): CA 57.957 57.957 58.009 -0.052 RESID 47 (S): CB 64.188 64.188 64.227 -0.039 RESID 47 (S): H 8.316 8.316 8.260 0.056 RESID 48 (S): N 116.421 116.421 118.113 -1.692 RESID 48 (S): HA 4.446 4.446 4.073 0.373 RESID 48 (S): CA 58.395 58.395 59.561 -1.166 RESID 48 (S): CB 63.932 63.932 62.355 1.577 RESID 48 (S): H 8.096 8.096 8.240 -0.144 RESID 49 (Q): N 120.755 120.755 121.037 -0.282 RESID 49 (Q): HA 4.311 4.311 4.418 -0.107 RESID 49 (Q): C 176.420 176.420 173.387 3.033 RESID 49 (Q): CA 55.842 55.842 55.831 0.011 RESID 49 (Q): CB 29.751 29.751 30.948 -1.197 RESID 49 (Q): H 8.308 8.308 8.152 0.156 RESID 50 (A): N 124.199 124.199 126.566 -2.367 RESID 50 (A): HA 4.312 4.312 4.505 -0.193 RESID 50 (A): C 178.375 178.375 175.856 2.519 RESID 50 (A): CA 52.620 52.620 52.311 0.309 RESID 50 (A): CB 19.453 19.453 20.808 -1.355 RESID 50 (A): H 8.219 8.219 8.422 -0.203 RESID 51 (S): N 113.652 113.652 117.586 -3.934 RESID 51 (S): HA 4.307 4.307 4.489 -0.182 RESID 51 (S): C 175.739 175.739 173.112 2.627 RESID 51 (S): CA 52.695 52.695 58.682 -5.987 RESID 51 (S): CB 62.104 62.104 63.825 -1.722 RESID 51 (S): H 8.148 8.148 8.745 -0.597 RESID 52 (G): N 109.442 109.442 109.193 0.249 RESID 52 (G): C 174.511 174.511 173.830 0.681 RESID 52 (G): CA 45.398 45.398 45.262 0.136 RESID 52 (G): H 8.267 8.267 7.819 0.448 RESID 53 (E): N 120.137 120.137 124.572 -4.435 RESID 53 (E): HA 4.553 4.553 4.494 0.059 RESID 53 (E): CA 54.055 54.055 55.496 -1.441 RESID 53 (E): CB 29.844 29.844 29.770 0.074 RESID 53 (E): H 7.951 7.951 8.575 -0.624 RESID 54 (P): HA 4.365 4.365 4.419 -0.054 RESID 54 (P): C 177.830 177.830 176.629 1.201 RESID 54 (P): CA 63.710 63.710 63.130 0.580 RESID 54 (P): CB 32.712 32.712 32.482 0.230 RESID 55 (K): N 119.406 119.406 116.812 2.594 RESID 55 (K): HA 4.265 4.265 4.003 0.262 RESID 55 (K): C 177.347 177.347 175.305 2.042 RESID 55 (K): CA 56.697 56.697 56.830 -0.133 RESID 55 (K): CB 33.246 33.246 31.445 1.801 RESID 55 (K): H 8.315 8.315 8.649 -0.334 RESID 56 (S): N 114.624 114.624 111.492 3.132 RESID 56 (S): HA 4.564 4.564 4.215 0.349 RESID 56 (S): C 175.285 175.285 174.453 0.832 RESID 56 (S): CA 60.090 60.090 59.607 0.483 RESID 56 (S): CB 63.305 63.305 62.396 0.909 RESID 56 (S): H 8.090 8.090 8.460 -0.370 RESID 57 (S): N 116.016 116.016 117.007 -0.991 RESID 57 (S): HA 4.455 4.455 4.529 -0.074 RESID 57 (S): C 174.988 174.988 174.590 0.398 RESID 57 (S): CA 58.332 58.332 59.151 -0.819 RESID 57 (S): CB 63.876 63.876 64.257 -0.381 RESID 57 (S): H 8.224 8.224 8.474 -0.250 RESID 58 (T): N 116.090 116.090 116.163 -0.073 RESID 58 (T): HA 4.602 4.602 4.705 -0.103 RESID 58 (T): CA 59.935 59.935 60.079 -0.144 RESID 58 (T): CB 69.773 69.773 70.246 -0.473 RESID 58 (T): H 7.939 7.939 7.675 0.264 RESID 59 (P): HA 4.281 4.281 4.597 -0.316 RESID 59 (P): C 177.272 177.272 175.475 1.797 RESID 59 (P): CA 62.076 62.076 62.837 -0.761 RESID 59 (P): CB 32.778 32.778 30.655 2.123 RESID 60 (A): N 122.319 122.319 126.874 -4.555 RESID 60 (A): HA 4.219 4.219 4.515 -0.296 RESID 60 (A): C 178.277 178.277 176.829 1.448 RESID 60 (A): CA 52.500 52.500 52.216 0.284 RESID 60 (A): CB 19.459 19.459 20.102 -0.643 RESID 60 (A): H 8.156 8.156 7.989 0.167 RESID 61 (Q): N 117.680 117.680 120.574 -2.894 RESID 61 (Q): HA 4.278 4.278 4.247 0.031 RESID 61 (Q): C 176.148 176.148 175.539 0.609 RESID 61 (Q): CA 55.525 55.525 54.813 0.712 RESID 61 (Q): CB 30.044 30.044 26.680 3.364 RESID 61 (Q): H 8.016 8.016 8.419 -0.403 RESID 62 (L): N 121.805 121.805 119.545 2.260 RESID 62 (L): HA 4.129 4.129 3.872 0.257 RESID 62 (L): C 176.202 176.202 175.912 0.290 RESID 62 (L): CA 54.574 54.574 55.959 -1.385 RESID 62 (L): CB 43.290 43.290 41.247 2.043 RESID 62 (L): H 7.968 7.968 8.090 -0.122 RESID 63 (A): N 124.947 124.947 119.553 5.394 RESID 63 (A): HA 4.496 4.496 4.330 0.166 RESID 63 (A): C 176.252 176.252 174.517 1.735 RESID 63 (A): CA 50.798 50.798 51.523 -0.725 RESID 63 (A): CB 20.646 20.646 20.874 -0.228 RESID 63 (A): H 8.434 8.434 7.402 1.032 RESID 64 (F): N 117.099 117.099 119.472 -2.373 RESID 64 (F): HA 5.084 5.084 4.739 0.345 RESID 64 (F): C 176.403 176.403 175.776 0.627 RESID 64 (F): CA 57.733 57.733 57.561 0.172 RESID 64 (F): CB 42.810 42.810 40.821 1.989 RESID 64 (F): H 8.446 8.446 8.098 0.348 RESID 65 (M): N 120.470 120.470 118.910 1.560 RESID 65 (M): HA 4.902 4.902 4.670 0.232 RESID 65 (M): CA 53.984 53.984 55.148 -1.164 RESID 65 (M): CB 36.825 36.825 34.625 2.200 RESID 65 (M): H 9.050 9.050 8.909 0.141 RESID 66 (R): N 120.685 120.685 120.556 0.129 RESID 66 (R): HA 4.143 4.143 4.453 -0.310 RESID 66 (R): C 176.916 176.916 175.705 1.211 RESID 66 (R): CA 57.962 57.962 56.793 1.169 RESID 66 (R): CB 31.072 31.072 28.820 2.252 RESID 66 (R): H 7.540 7.540 8.647 -1.107 RESID 67 (V): N 117.677 117.677 113.758 3.919 RESID 67 (V): HA 4.714 4.714 4.064 0.650 RESID 67 (V): C 175.777 175.777 176.251 -0.474 RESID 67 (V): CA 60.919 60.919 62.938 -2.019 RESID 67 (V): CB 33.414 33.414 31.553 1.861 RESID 67 (V): H 8.859 8.859 8.094 0.765 RESID 68 (Y): N 120.707 120.707 123.052 -2.345 RESID 68 (Y): HA 4.777 4.777 4.271 0.506 RESID 68 (Y): C 173.712 173.712 175.158 -1.446 RESID 68 (Y): CA 58.305 58.305 59.852 -1.547 RESID 68 (Y): CB 43.056 43.056 38.575 4.481 RESID 68 (Y): H 7.539 7.539 7.670 -0.131 RESID 69 (C): N 127.927 127.927 126.746 1.181 RESID 69 (C): HA 5.069 5.069 4.316 0.753 RESID 69 (C): C 174.094 174.094 173.373 0.721 RESID 69 (C): CA 57.190 57.190 57.507 -0.317 RESID 69 (C): CB 27.990 27.990 28.961 -0.971 RESID 69 (C): H 7.601 7.601 8.360 -0.759 RESID 70 (G): N 114.822 114.822 113.104 1.718 RESID 70 (G): CA 46.146 46.146 44.140 2.006 RESID 70 (G): H 8.336 8.336 7.327 1.009 RESID 71 (P): HA 4.548 4.548 4.485 0.063 RESID 71 (P): CB 32.664 32.664 32.273 0.391 RESID 72 (S): N 112.451 112.451 113.400 -0.949 RESID 72 (S): HA 4.850 4.850 4.212 0.638 RESID 72 (S): CA 56.874 56.874 58.133 -1.259 RESID 72 (S): CB 63.248 63.248 62.908 0.340 RESID 72 (S): H 7.327 7.327 8.126 -0.799 RESID 73 (P): HA 4.193 4.193 4.261 -0.068 RESID 73 (P): CA 63.555 63.555 64.496 -0.941 RESID 73 (P): CB 32.236 32.236 32.024 0.212 RESID 74 (S): N 111.450 111.450 110.646 0.804 RESID 74 (S): HA 3.907 3.907 3.380 0.527 RESID 74 (S): CA 56.710 56.710 56.971 -0.261 RESID 74 (S): CB 64.647 64.647 62.497 2.150 RESID 74 (S): H 6.909 6.909 7.622 -0.713 RESID 75 (C): N 124.103 124.103 120.459 3.644 RESID 75 (C): HA 3.559 3.559 4.133 -0.574 RESID 75 (C): C 171.568 171.568 173.256 -1.688 RESID 75 (C): CA 62.200 62.200 59.096 3.104 RESID 75 (C): CB 26.251 26.251 27.444 -1.193 RESID 75 (C): H 6.017 6.017 7.826 -1.809 RESID 76 (L): N 121.191 121.191 122.339 -1.148 RESID 76 (L): HA 4.823 4.823 4.478 0.345 RESID 76 (L): C 176.786 176.786 175.684 1.102 RESID 76 (L): CA 53.365 53.365 54.091 -0.726 RESID 76 (L): CB 44.226 44.226 43.926 0.300 RESID 76 (L): H 8.015 8.015 8.181 -0.166 RESID 77 (V): N 126.347 126.347 126.253 0.094 RESID 77 (V): HA 4.252 4.252 4.362 -0.110 RESID 77 (V): C 175.529 175.529 175.648 -0.119 RESID 77 (V): CA 61.651 61.651 61.368 0.283 RESID 77 (V): CB 32.676 32.676 32.495 0.180 RESID 77 (V): H 9.084 9.084 8.799 0.285 RESID 78 (Q): N 124.566 124.566 126.383 -1.817 RESID 78 (Q): HA 4.515 4.515 4.580 -0.065 RESID 78 (Q): C 178.805 178.805 176.739 2.066 RESID 78 (Q): CA 56.916 56.916 55.761 1.155 RESID 78 (Q): CB 30.398 30.398 29.013 1.385 RESID 78 (Q): H 8.908 8.908 8.835 0.073 RESID 79 (S): N 116.974 116.974 117.223 -0.249 RESID 79 (S): HA 4.087 4.087 4.215 -0.128 RESID 79 (S): C 177.179 177.179 176.002 1.177 RESID 79 (S): CA 62.454 62.454 59.852 2.602 RESID 79 (S): CB 62.787 62.787 62.849 -0.062 RESID 79 (S): H 8.458 8.458 8.668 -0.210 RESID 80 (S): N 114.734 114.734 117.770 -3.036 RESID 80 (S): HA 4.211 4.211 4.129 0.082 RESID 80 (S): C 177.853 177.853 176.393 1.460 RESID 80 (S): CA 61.190 61.190 61.541 -0.351 RESID 80 (S): CB 62.358 62.358 62.959 -0.601 RESID 80 (S): H 8.537 8.537 8.813 -0.276 RESID 81 (S): N 117.137 117.137 114.838 2.299 RESID 81 (S): HA 4.455 4.455 4.474 -0.019 RESID 81 (S): C 175.702 175.702 175.054 0.648 RESID 81 (S): CA 61.433 61.433 60.563 0.870 RESID 81 (S): CB 63.130 63.130 63.242 -0.112 RESID 81 (S): H 7.514 7.514 7.891 -0.377 RESID 82 (L): N 117.548 117.548 119.847 -2.299 RESID 82 (L): HA 4.033 4.033 4.307 -0.274 RESID 82 (L): C 179.445 179.445 179.267 0.178 RESID 82 (L): CA 56.702 56.702 56.955 -0.253 RESID 82 (L): CB 41.788 41.788 41.650 0.138 RESID 82 (L): H 7.629 7.629 7.343 0.286 RESID 83 (S): N 113.258 113.258 116.506 -3.248 RESID 83 (S): HA 4.214 4.214 4.145 0.069 RESID 83 (S): C 175.256 175.256 175.771 -0.515 RESID 83 (S): CA 61.192 61.192 61.489 -0.297 RESID 83 (S): CB 63.544 63.544 63.130 0.414 RESID 83 (S): H 7.805 7.805 7.795 0.010 RESID 84 (N): N 116.565 116.565 117.715 -1.150 RESID 84 (N): HA 4.922 4.922 4.686 0.236 RESID 84 (N): C 175.063 175.063 174.397 0.666 RESID 84 (N): CA 52.672 52.672 54.373 -1.700 RESID 84 (N): CB 39.691 39.691 38.683 1.008 RESID 84 (N): H 7.612 7.612 7.991 -0.379 RESID 85 (A): N 119.819 119.819 121.162 -1.343 RESID 85 (A): HA 4.249 4.249 4.513 -0.264 RESID 85 (A): C 178.113 178.113 177.208 0.905 RESID 85 (A): CA 53.065 53.065 52.262 0.803 RESID 85 (A): CB 19.820 19.820 19.841 -0.021 RESID 85 (A): H 7.558 7.558 7.332 0.226 RESID 86 (H): N 118.388 118.388 118.045 0.343 RESID 86 (H): HA 4.405 4.405 4.769 -0.364 RESID 86 (H): C 175.333 175.333 173.431 1.902 RESID 86 (H): CA 55.619 55.619 54.717 0.902 RESID 86 (H): CB 29.198 29.198 33.412 -4.214 RESID 86 (H): H 8.280 8.280 8.386 -0.106 RESID 87 (I): N 126.618 126.618 122.464 4.154 RESID 87 (I): HA 4.055 4.055 4.485 -0.430 RESID 87 (I): C 174.718 174.718 175.183 -0.465 RESID 87 (I): CA 59.427 59.427 58.207 1.220 RESID 87 (I): CB 37.442 37.442 38.926 -1.484 RESID 87 (I): H 7.873 7.873 8.149 -0.276 RESID 88 (D): N 124.684 124.684 126.740 -2.056 RESID 88 (D): HA 4.512 4.512 4.463 0.049 RESID 88 (D): C 176.506 176.506 175.296 1.210 RESID 88 (D): CA 53.237 53.237 54.936 -1.699 RESID 88 (D): CB 43.761 43.761 42.406 1.355 RESID 88 (D): H 8.572 8.572 8.641 -0.069 RESID 89 (Y): N 122.959 122.959 125.242 -2.283 RESID 89 (Y): HA 4.379 4.379 4.722 -0.343 RESID 89 (Y): C 176.631 176.631 174.812 1.819 RESID 89 (Y): CA 58.629 58.629 57.204 1.425 RESID 89 (Y): CB 38.462 38.462 38.504 -0.042 RESID 89 (Y): H 8.533 8.533 8.683 -0.150 RESID 90 (T): N 115.232 115.232 113.562 1.670 RESID 90 (T): HA 3.974 3.974 4.526 -0.552 RESID 90 (T): C 176.298 176.298 175.093 1.205 RESID 90 (T): CA 65.610 65.610 62.565 3.045 RESID 90 (T): CB 68.758 68.758 69.968 -1.210 RESID 90 (T): H 8.024 8.024 8.570 -0.546 RESID 91 (T): N 112.253 112.253 113.358 -1.105 RESID 91 (T): HA 4.290 4.290 4.490 -0.200 RESID 91 (T): C 174.644 174.644 174.067 0.577 RESID 91 (T): CA 61.288 61.288 62.584 -1.296 RESID 91 (T): CB 69.418 69.418 70.493 -1.075 RESID 91 (T): H 8.013 8.013 8.295 -0.282 RESID 92 (K): N 121.833 121.833 120.725 1.108 RESID 92 (K): HA 4.459 4.459 4.658 -0.199 RESID 92 (K): CA 54.432 54.432 53.492 0.940 RESID 92 (K): CB 29.423 29.423 35.430 -6.007 RESID 92 (K): H 7.883 7.883 7.748 0.135 RESID 93 (P): HA 4.211 4.211 4.625 -0.414 RESID 93 (P): C 176.775 176.775 175.573 1.202 RESID 93 (P): CA 63.385 63.385 62.874 0.511 RESID 93 (P): CB 32.214 32.214 31.274 0.940 RESID 94 (A): N 122.487 122.487 125.589 -3.102 RESID 94 (A): HA 4.865 4.865 4.951 -0.086 RESID 94 (A): C 175.790 175.790 175.774 0.016 RESID 94 (A): CA 51.011 51.011 50.315 0.696 RESID 94 (A): CB 22.840 22.840 22.614 0.226 RESID 94 (A): H 8.072 8.072 7.676 0.396 RESID 95 (I): N 120.526 120.526 122.696 -2.170 RESID 95 (I): HA 4.291 4.291 4.434 -0.143 RESID 95 (I): C 175.063 175.063 175.609 -0.546 RESID 95 (I): CA 60.430 60.430 61.552 -1.122 RESID 95 (I): CB 40.656 40.656 38.767 1.889 RESID 95 (I): H 8.099 8.099 7.964 0.135 RESID 96 (I): N 126.053 126.053 126.653 -0.600 RESID 96 (I): HA 4.954 4.954 4.819 0.135 RESID 96 (I): C 175.609 175.609 175.603 0.006 RESID 96 (I): CA 60.290 60.290 59.230 1.060 RESID 96 (I): CB 39.899 39.899 37.757 2.142 RESID 96 (I): H 9.393 9.393 8.556 0.837 RESID 97 (F): N 120.455 120.455 126.061 -5.606 RESID 97 (F): HA 6.017 6.017 5.204 0.813 RESID 97 (F): C 177.044 177.044 175.041 2.003 RESID 97 (F): CA 55.769 55.769 56.723 -0.954 RESID 97 (F): CB 43.686 43.686 42.862 0.824 RESID 97 (F): H 8.626 8.626 8.207 0.419 RESID 98 (R): N 117.253 117.253 120.877 -3.624 RESID 98 (R): HA 5.441 5.441 4.985 0.456 RESID 98 (R): C 176.125 176.125 174.222 1.903 RESID 98 (R): CA 54.963 54.963 54.705 0.258 RESID 98 (R): CB 35.621 35.621 31.630 3.991 RESID 98 (R): H 9.041 9.041 8.856 0.185 RESID 99 (I): N 120.894 120.894 124.122 -3.228 RESID 99 (I): HA 5.019 5.019 4.630 0.389 RESID 99 (I): C 174.486 174.486 173.623 0.863 RESID 99 (I): CA 60.934 60.934 59.836 1.098 RESID 99 (I): CB 41.415 41.415 40.704 0.711 RESID 99 (I): H 8.499 8.499 7.701 0.798 RESID 100 (A): N 127.368 127.368 127.624 -0.256 RESID 100 (A): HA 4.888 4.888 4.466 0.422 RESID 100 (A): C 175.044 175.044 174.365 0.679 RESID 100 (A): CA 51.356 51.356 49.801 1.555 RESID 100 (A): CB 24.590 24.590 22.140 2.450 RESID 100 (A): H 8.779 8.779 7.882 0.897 RESID 101 (A): N 123.472 123.472 121.093 2.379 RESID 101 (A): HA 5.118 5.118 2.968 2.150 RESID 101 (A): C 174.314 174.314 176.544 -2.230 RESID 101 (A): CA 50.568 50.568 50.319 0.249 RESID 101 (A): CB 24.621 24.621 19.195 5.426 RESID 101 (A): H 9.955 9.955 7.992 1.963 RESID 102 (R): N 119.295 119.295 124.828 -5.533 RESID 102 (R): HA 4.591 4.591 4.499 0.092 RESID 102 (R): C 176.649 176.649 174.698 1.951 RESID 102 (R): CA 54.071 54.071 54.572 -0.501 RESID 102 (R): CB 33.170 33.170 29.817 3.353 RESID 102 (R): H 8.474 8.474 8.248 0.226 RESID 103 (N): N 124.198 124.198 123.318 0.880 RESID 103 (N): HA 5.454 5.454 5.206 0.248 RESID 103 (N): C 176.327 176.327 175.086 1.241 RESID 103 (N): CA 51.304 51.304 51.038 0.267 RESID 103 (N): CB 39.659 39.659 40.529 -0.869 RESID 103 (N): H 7.816 7.816 8.171 -0.355 RESID 104 (E): N 115.270 115.270 118.674 -3.404 RESID 104 (E): HA 3.853 3.853 4.012 -0.159 RESID 104 (E): C 177.716 177.716 177.750 -0.034 RESID 104 (E): CA 59.905 59.905 58.690 1.215 RESID 104 (E): CB 29.164 29.164 29.804 -0.640 RESID 104 (E): H 9.416 9.416 8.157 1.259 RESID 105 (K): N 116.576 116.576 116.780 -0.204 RESID 105 (K): HA 4.262 4.262 3.924 0.338 RESID 105 (K): C 177.667 177.667 176.840 0.827 RESID 105 (K): CA 57.055 57.055 55.920 1.135 RESID 105 (K): CB 33.051 33.051 32.604 0.447 RESID 105 (K): H 7.737 7.737 7.737 0.000 RESID 106 (G): N 104.067 104.067 105.280 -1.213 RESID 106 (G): C 172.796 172.796 173.065 -0.269 RESID 106 (G): CA 45.916 45.916 44.934 0.982 RESID 106 (G): H 7.906 7.906 8.010 -0.104 RESID 107 (Y): N 117.296 117.296 123.706 -6.410 RESID 107 (Y): HA 4.749 4.749 4.708 0.041 RESID 107 (Y): C 178.772 178.772 176.293 2.479 RESID 107 (Y): CA 59.800 59.800 56.457 3.343 RESID 107 (Y): CB 40.566 40.566 36.877 3.689 RESID 107 (Y): H 8.378 8.378 8.760 -0.382 RESID 108 (G): N 107.379 107.379 111.174 -3.795 RESID 108 (G): CA 44.262 44.262 45.496 -1.234 RESID 108 (G): H 8.651 8.651 7.998 0.653 RESID 109 (P): CA 61.945 61.945 62.511 -0.566 RESID 110 (A): HA 4.871 4.871 4.274 0.597 RESID 110 (A): C 179.404 179.404 176.687 2.717 RESID 110 (A): CA 50.268 50.268 51.134 -0.866 RESID 110 (A): CB 20.115 20.115 22.110 -1.995 RESID 111 (T): N 118.432 118.432 117.161 1.271 RESID 111 (T): HA 4.396 4.396 4.214 0.182 RESID 111 (T): C 173.449 173.449 174.088 -0.639 RESID 111 (T): CA 61.721 61.721 63.004 -1.283 RESID 111 (T): CB 69.967 69.967 69.509 0.458 RESID 111 (T): H 8.810 8.810 8.055 0.755 RESID 112 (Q): N 127.590 127.590 128.317 -0.727 RESID 112 (Q): HA 5.337 5.337 5.039 0.298 RESID 112 (Q): C 175.442 175.442 175.157 0.285 RESID 112 (Q): CA 54.803 54.803 53.926 0.877 RESID 112 (Q): CB 31.753 31.753 29.889 1.864 RESID 112 (Q): H 8.698 8.698 8.595 0.103 RESID 113 (V): N 123.646 123.646 119.637 4.009 RESID 113 (V): HA 4.574 4.574 4.351 0.223 RESID 113 (V): C 173.891 173.891 174.913 -1.022 RESID 113 (V): CA 60.284 60.284 61.211 -0.926 RESID 113 (V): CB 36.064 36.064 33.190 2.874 RESID 113 (V): H 9.101 9.101 8.111 0.990 RESID 114 (R): N 122.944 122.944 122.768 0.176 RESID 114 (R): HA 4.933 4.933 4.922 0.011 RESID 114 (R): C 175.683 175.683 176.422 -0.739 RESID 114 (R): CA 54.749 54.749 55.299 -0.550 RESID 114 (R): CB 32.053 32.053 31.453 0.600 RESID 114 (R): H 8.434 8.434 8.554 -0.120 RESID 115 (W): N 126.067 126.067 129.706 -3.639 RESID 115 (W): HA 5.257 5.257 4.780 0.477 RESID 115 (W): CA 54.521 54.521 55.560 -1.039 RESID 115 (W): CB 30.048 30.048 28.560 1.488 RESID 115 (W): H 9.944 9.944 9.337 0.607 RESID 116 (L): N 130.031 130.031 124.145 5.886 RESID 116 (L): HA 4.263 4.263 4.153 0.110 RESID 116 (L): CA 55.697 55.697 55.243 0.454 RESID 116 (L): CB 41.727 41.727 42.363 -0.636 RESID 116 (L): H 8.722 8.722 7.913 0.809 RESID 117 (Q): N 124.737 124.737 118.149 6.588 RESID 117 (Q): HA 4.048 4.048 3.924 0.124 RESID 117 (Q): CA 57.436 57.436 56.657 0.778 RESID 117 (Q): CB 31.668 31.668 28.503 3.165 RESID 117 (Q): H 7.453 7.453 8.901 -1.448 RESID 118 (E): N 118.531 118.531 119.499 -0.968 RESID 118 (E): HA 3.395 3.395 3.897 -0.502 RESID 118 (E): CA 54.682 54.682 56.226 -1.544 RESID 118 (E): CB 29.372 29.372 29.644 -0.272 RESID 118 (E): H 7.891 7.891 7.817 0.074 RESID 119 (T): N 121.831 121.831 115.034 6.797 RESID 119 (T): HA 4.267 4.267 4.430 -0.163 RESID 119 (T): CA 55.604 55.604 61.826 -6.222 RESID 119 (T): CB 69.285 69.285 70.301 -1.016 RESID 119 (T): H 7.892 7.892 7.800 0.092 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.743 ----- ----- RESID 8 (G): -8.993 ----- ----- -1.630 ----- 0.103 RESID 9 (A): -4.064 0.329 ----- 0.083 -1.979 0.345 RESID 10 (P): ----- -0.276 ----- 0.581 0.414 ----- RESID 11 (C): -2.519 0.298 -2.453 -0.670 1.252 -0.365 RESID 12 (A): -1.606 -0.069 -0.607 -0.919 -0.196 -0.079 RESID 13 (I): -1.472 0.152 0.703 -0.021 -0.590 0.032 RESID 14 (K): 1.185 -0.142 0.960 0.465 -0.435 0.985 RESID 15 (I): 2.151 -0.424 0.223 0.816 -0.240 0.017 RESID 16 (S): 1.911 0.074 -1.101 -1.009 0.510 0.106 RESID 17 (K): 3.969 0.404 1.221 -0.392 1.334 0.605 RESID 18 (S): 8.885 0.271 ----- 1.139 0.398 0.366 RESID 19 (P): ----- -0.228 0.736 0.731 -0.340 ----- RESID 20 (D): -6.679 -0.001 0.856 0.070 -1.428 -0.098 RESID 21 (G): 1.111 ----- 0.458 0.264 ----- 0.304 RESID 22 (A): 0.286 0.004 -0.155 0.210 0.054 0.978 RESID 23 (H): -3.949 0.605 -0.215 -2.235 1.031 0.973 RESID 24 (L): 2.952 0.529 -0.494 0.957 1.955 1.022 RESID 25 (T): 1.741 -0.038 -0.135 -1.086 0.577 0.432 RESID 26 (W): -2.206 -0.098 -0.054 -0.236 -1.031 -0.729 RESID 27 (E): -4.160 -0.136 ----- -0.218 -2.336 -0.087 RESID 28 (P): ----- -0.714 ----- 3.916 1.194 ----- RESID 29 (P): ----- -0.189 ----- -0.800 0.729 ----- RESID 30 (S): -5.953 -0.674 ----- -1.489 1.646 -0.237 RESID 31 (V): -8.599 -0.014 ----- -2.022 1.111 0.141 RESID 32 (T): 8.770 -0.346 ----- -0.389 -8.493 0.266 RESID 33 (S): -1.084 -0.042 -0.987 0.552 -0.875 -0.221 RESID 34 (G): -3.065 ----- -0.399 -0.193 ----- -0.331 RESID 35 (K): -3.861 -0.055 1.016 0.107 2.523 0.225 RESID 36 (I): -1.286 0.086 0.599 -3.496 -3.484 0.418 RESID 37 (I): 1.975 -0.339 0.189 -0.469 -0.542 -0.624 RESID 38 (E): -2.287 -0.512 -2.338 -0.038 1.570 -0.601 RESID 39 (Y): 1.391 0.418 1.774 -0.826 0.287 0.292 RESID 40 (S): -1.559 1.781 0.947 2.238 4.417 0.428 RESID 41 (V): -1.160 0.486 1.200 -0.352 0.082 0.381 RESID 42 (Y): 0.247 0.760 0.776 0.109 3.328 1.033 RESID 43 (L): -3.507 0.476 0.659 -0.726 4.513 0.438 RESID 44 (A): -1.314 -0.440 1.465 -0.458 -1.024 0.505 RESID 45 (I): 2.667 -0.121 0.514 1.802 0.566 0.134 RESID 46 (Q): -0.743 0.853 1.207 -1.436 2.613 0.058 RESID 47 (S): 1.039 0.040 0.484 -0.052 -0.039 0.056 RESID 48 (S): -1.692 0.373 ----- -1.166 1.577 -0.144 RESID 49 (Q): -0.282 -0.107 3.033 0.011 -1.197 0.156 RESID 50 (A): -2.367 -0.193 2.519 0.309 -1.355 -0.203 RESID 51 (S): -3.934 -0.182 2.627 -5.987 -1.722 -0.597 RESID 52 (G): 0.249 ----- 0.681 0.136 ----- 0.448 RESID 53 (E): -4.435 0.059 ----- -1.441 0.074 -0.624 RESID 54 (P): ----- -0.054 1.201 0.580 0.230 ----- RESID 55 (K): 2.594 0.262 2.042 -0.133 1.801 -0.334 RESID 56 (S): 3.132 0.349 0.832 0.483 0.909 -0.370 RESID 57 (S): -0.991 -0.074 0.398 -0.819 -0.381 -0.250 RESID 58 (T): -0.073 -0.103 ----- -0.144 -0.473 0.264 RESID 59 (P): ----- -0.316 1.797 -0.761 2.123 ----- RESID 60 (A): -4.555 -0.296 1.448 0.284 -0.643 0.167 RESID 61 (Q): -2.894 0.031 0.609 0.712 3.364 -0.403 RESID 62 (L): 2.260 0.257 0.290 -1.385 2.043 -0.122 RESID 63 (A): 5.394 0.166 1.735 -0.725 -0.228 1.032 RESID 64 (F): -2.373 0.345 0.627 0.172 1.989 0.348 RESID 65 (M): 1.560 0.232 ----- -1.164 2.200 0.141 RESID 66 (R): 0.129 -0.310 1.211 1.169 2.252 -1.107 RESID 67 (V): 3.919 0.650 -0.474 -2.019 1.861 0.765 RESID 68 (Y): -2.345 0.506 -1.446 -1.547 4.481 -0.131 RESID 69 (C): 1.181 0.753 0.721 -0.317 -0.971 -0.759 RESID 70 (G): 1.718 ----- ----- 2.006 ----- 1.009 RESID 71 (P): ----- 0.063 ----- ----- 0.391 ----- RESID 72 (S): -0.949 0.638 ----- -1.259 0.340 -0.799 RESID 73 (P): ----- -0.068 ----- -0.941 0.212 ----- RESID 74 (S): 0.804 0.527 ----- -0.261 2.150 -0.713 RESID 75 (C): 3.644 -0.574 -1.688 3.104 -1.193 -1.809 RESID 76 (L): -1.148 0.345 1.102 -0.726 0.300 -0.166 RESID 77 (V): 0.094 -0.110 -0.119 0.283 0.180 0.285 RESID 78 (Q): -1.817 -0.065 2.066 1.155 1.385 0.073 RESID 79 (S): -0.249 -0.128 1.177 2.602 -0.062 -0.210 RESID 80 (S): -3.036 0.082 1.460 -0.351 -0.601 -0.276 RESID 81 (S): 2.299 -0.019 0.648 0.870 -0.112 -0.377 RESID 82 (L): -2.299 -0.274 0.178 -0.253 0.138 0.286 RESID 83 (S): -3.248 0.069 -0.515 -0.297 0.414 0.010 RESID 84 (N): -1.150 0.236 0.666 -1.700 1.008 -0.379 RESID 85 (A): -1.343 -0.264 0.905 0.803 -0.021 0.226 RESID 86 (H): 0.343 -0.364 1.902 0.902 -4.214 -0.106 RESID 87 (I): 4.154 -0.430 -0.465 1.220 -1.484 -0.276 RESID 88 (D): -2.056 0.049 1.210 -1.699 1.355 -0.069 RESID 89 (Y): -2.283 -0.343 1.819 1.425 -0.042 -0.150 RESID 90 (T): 1.670 -0.552 1.205 3.045 -1.210 -0.546 RESID 91 (T): -1.105 -0.200 0.577 -1.296 -1.075 -0.282 RESID 92 (K): 1.108 -0.199 ----- 0.940 -6.007 0.135 RESID 93 (P): ----- -0.414 1.202 0.511 0.940 ----- RESID 94 (A): -3.102 -0.086 0.016 0.696 0.226 0.396 RESID 95 (I): -2.170 -0.143 -0.546 -1.122 1.889 0.135 RESID 96 (I): -0.600 0.135 0.006 1.060 2.142 0.837 RESID 97 (F): -5.606 0.813 2.003 -0.954 0.824 0.419 RESID 98 (R): -3.624 0.456 1.903 0.258 3.991 0.185 RESID 99 (I): -3.228 0.389 0.863 1.098 0.711 0.798 RESID 100 (A): -0.256 0.422 0.679 1.555 2.450 0.897 RESID 101 (A): 2.379 2.150 -2.230 0.249 5.426 1.963 RESID 102 (R): -5.533 0.092 1.951 -0.501 3.353 0.226 RESID 103 (N): 0.880 0.248 1.241 0.267 -0.869 -0.355 RESID 104 (E): -3.404 -0.159 -0.034 1.215 -0.640 1.259 RESID 105 (K): -0.204 0.338 0.827 1.135 0.447 0.000 RESID 106 (G): -1.213 ----- -0.269 0.982 ----- -0.104 RESID 107 (Y): -6.410 0.041 2.479 3.343 3.689 -0.382 RESID 108 (G): -3.795 ----- ----- -1.234 ----- 0.653 RESID 109 (P): ----- ----- ----- -0.566 ----- ----- RESID 110 (A): ----- 0.597 2.717 -0.866 -1.995 ----- RESID 111 (T): 1.271 0.182 -0.639 -1.283 0.458 0.755 RESID 112 (Q): -0.727 0.298 0.285 0.877 1.864 0.103 RESID 113 (V): 4.009 0.223 -1.022 -0.926 2.874 0.990 RESID 114 (R): 0.176 0.011 -0.739 -0.550 0.600 -0.120 RESID 115 (W): -3.639 0.477 ----- -1.039 1.488 0.607 RESID 116 (L): 5.886 0.110 ----- 0.454 -0.636 0.809 RESID 117 (Q): 6.588 0.124 ----- 0.778 3.165 -1.448 RESID 118 (E): -0.968 -0.502 ----- -1.544 -0.272 0.074 RESID 119 (T): 6.797 -0.163 ----- -6.222 -1.016 0.092 DATA CS_STAT_INFO N RMS: 3.389 ppm Count: 102 Average Difference: 0.615 +/- 3.350 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 105 Average Difference: -0.087 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 85 Average Difference: -0.585 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 5.719 ppm Count: 113 Average Difference: 0.614 +/- 5.712 ppm DATA CS_STAT_INFO CB RMS: 2.059 ppm Count: 105 Average Difference: -0.459 +/- 2.017 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 102 Average Difference: -0.098 +/- 0.572 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 120.126 -2.254 RESID 6 (F): HA 4.790 4.790 4.704 0.086 RESID 6 (F): CA 56.026 56.026 56.451 -0.425 RESID 6 (F): CB 38.260 38.260 39.877 -1.617 RESID 6 (F): H 7.818 7.818 8.387 -0.569 RESID 7 (P): CA 4.186 4.186 63.193 -59.007 RESID 8 (G): N 101.657 101.657 108.412 -6.755 RESID 8 (G): CA 44.176 44.176 44.443 -0.267 RESID 8 (G): H 7.927 7.927 7.961 -0.034 RESID 9 (A): N 120.767 120.767 122.303 -1.536 RESID 9 (A): HA 4.865 4.865 4.658 0.207 RESID 9 (A): CA 50.198 50.198 49.762 0.436 RESID 9 (A): CB 18.937 18.937 19.812 -0.875 RESID 9 (A): H 8.235 8.235 8.260 -0.025 RESID 10 (P): HA 4.357 4.357 4.463 -0.106 RESID 10 (P): CA 63.312 63.312 62.916 0.396 RESID 10 (P): CB 32.811 32.811 32.827 -0.015 RESID 11 (C): N 114.905 114.905 118.769 -3.864 RESID 11 (C): HA 4.938 4.938 4.751 0.187 RESID 11 (C): C 172.706 172.706 174.551 -1.845 RESID 11 (C): CA 56.838 56.838 57.467 -0.629 RESID 11 (C): CB 32.139 32.139 31.200 0.939 RESID 11 (C): H 8.084 8.084 8.558 -0.474 RESID 12 (A): N 120.844 120.844 121.710 -0.866 RESID 12 (A): HA 3.927 3.927 4.021 -0.094 RESID 12 (A): C 176.005 176.005 176.726 -0.721 RESID 12 (A): CA 52.764 52.764 52.837 -0.073 RESID 12 (A): CB 17.596 17.596 17.753 -0.157 RESID 12 (A): H 8.535 8.535 8.619 -0.084 RESID 13 (I): N 116.800 116.800 118.308 -1.508 RESID 13 (I): HA 4.453 4.453 4.272 0.181 RESID 13 (I): C 177.506 177.506 176.499 1.007 RESID 13 (I): CA 62.335 62.335 62.624 -0.289 RESID 13 (I): CB 37.868 37.868 38.670 -0.802 RESID 13 (I): H 7.802 7.802 7.731 0.071 RESID 14 (K): N 129.030 129.030 127.052 1.978 RESID 14 (K): HA 4.597 4.597 4.751 -0.154 RESID 14 (K): C 175.508 175.508 174.733 0.775 RESID 14 (K): CA 55.552 55.552 55.102 0.450 RESID 14 (K): CB 35.288 35.288 35.797 -0.509 RESID 14 (K): H 9.249 9.249 8.542 0.707 RESID 15 (I): N 121.333 121.333 120.718 0.615 RESID 15 (I): HA 4.584 4.584 4.538 0.046 RESID 15 (I): C 175.983 175.983 175.352 0.631 RESID 15 (I): CA 60.808 60.808 60.188 0.620 RESID 15 (I): CB 40.620 40.620 39.249 1.371 RESID 15 (I): H 8.231 8.231 8.569 -0.338 RESID 16 (S): N 120.251 120.251 122.103 -1.852 RESID 16 (S): HA 4.933 4.933 4.671 0.262 RESID 16 (S): C 173.725 173.725 173.973 -0.248 RESID 16 (S): CA 56.656 56.656 57.815 -1.159 RESID 16 (S): CB 65.750 65.750 64.206 1.544 RESID 16 (S): H 8.694 8.694 8.178 0.516 RESID 17 (K): N 124.155 124.155 121.805 2.350 RESID 17 (K): HA 4.660 4.660 4.657 0.003 RESID 17 (K): C 175.815 175.815 176.003 -0.188 RESID 17 (K): CA 57.275 57.275 56.438 0.837 RESID 17 (K): CB 34.566 34.566 34.032 0.534 RESID 17 (K): H 8.985 8.985 8.612 0.373 RESID 18 (S): N 121.663 121.663 117.464 4.199 RESID 18 (S): HA 5.076 5.076 4.968 0.108 RESID 18 (S): CA 56.676 56.676 55.843 0.833 RESID 18 (S): CB 64.993 64.993 64.211 0.782 RESID 18 (S): H 8.555 8.555 8.532 0.023 RESID 19 (P): HA 4.334 4.334 4.412 -0.078 RESID 19 (P): C 177.406 177.406 177.122 0.284 RESID 19 (P): CA 65.489 65.489 64.879 0.610 RESID 19 (P): CB 32.065 32.065 32.257 -0.192 RESID 20 (D): N 110.573 110.573 118.331 -7.758 RESID 20 (D): HA 4.679 4.679 4.667 0.012 RESID 20 (D): C 176.667 176.667 177.223 -0.556 RESID 20 (D): CA 53.558 53.558 55.136 -1.578 RESID 20 (D): CB 41.423 41.423 41.212 0.211 RESID 20 (D): H 8.019 8.019 8.608 -0.589 RESID 21 (G): N 107.592 107.592 103.928 3.664 RESID 21 (G): C 172.365 172.365 172.038 0.327 RESID 21 (G): CA 45.730 45.730 44.461 1.269 RESID 21 (G): H 7.623 7.623 7.664 -0.041 RESID 22 (A): N 123.764 123.764 120.883 2.881 RESID 22 (A): HA 4.787 4.787 5.053 -0.266 RESID 22 (A): C 175.801 175.801 176.315 -0.514 RESID 22 (A): CA 50.779 50.779 50.906 -0.127 RESID 22 (A): CB 21.134 21.134 21.649 -0.515 RESID 22 (A): H 8.704 8.704 8.134 0.570 RESID 23 (H): N 120.666 120.666 123.387 -2.721 RESID 23 (H): HA 4.981 4.981 4.476 0.505 RESID 23 (H): C 174.199 174.199 174.755 -0.556 RESID 23 (H): CA 54.267 54.267 55.089 -0.822 RESID 23 (H): CB 29.989 29.989 27.931 2.058 RESID 23 (H): H 9.088 9.088 8.545 0.543 RESID 24 (L): N 127.467 127.467 124.610 2.857 RESID 24 (L): HA 5.180 5.180 4.069 1.111 RESID 24 (L): C 176.430 176.430 176.967 -0.537 RESID 24 (L): CA 55.528 55.528 55.293 0.235 RESID 24 (L): CB 44.957 44.957 40.556 4.401 RESID 24 (L): H 8.702 8.702 7.630 1.072 RESID 25 (T): N 111.459 111.459 115.841 -4.382 RESID 25 (T): HA 4.186 4.186 4.066 0.120 RESID 25 (T): C 172.720 172.720 171.946 0.774 RESID 25 (T): CA 60.798 60.798 60.658 0.140 RESID 25 (T): CB 72.021 72.021 71.563 0.458 RESID 25 (T): H 8.643 8.643 8.620 0.023 RESID 26 (W): N 117.073 117.073 119.748 -2.675 RESID 26 (W): HA 5.033 5.033 5.083 -0.050 RESID 26 (W): C 173.425 173.425 175.469 -2.044 RESID 26 (W): CA 56.687 56.687 55.502 1.185 RESID 26 (W): CB 30.157 30.157 31.155 -0.998 RESID 26 (W): H 7.301 7.301 7.448 -0.147 RESID 27 (E): N 115.563 115.563 121.745 -6.182 RESID 27 (E): HA 4.822 4.822 4.609 0.213 RESID 27 (E): CA 52.889 52.889 55.256 -2.367 RESID 27 (E): CB 30.830 30.830 30.583 0.247 RESID 27 (E): H 8.753 8.753 8.404 0.349 RESID 28 (P): HA 4.339 4.339 4.680 -0.341 RESID 28 (P): CA 65.547 65.547 61.791 3.756 RESID 28 (P): CB 32.141 32.141 31.312 0.829 RESID 29 (P): HA 4.285 4.285 4.539 -0.254 RESID 29 (P): CA 61.980 61.980 63.448 -1.468 RESID 29 (P): CB 32.884 32.884 30.070 2.814 RESID 30 (S): N 110.838 110.838 116.785 -5.947 RESID 30 (S): HA 3.910 3.910 4.650 -0.740 RESID 30 (S): CA 56.967 56.967 57.452 -0.485 RESID 30 (S): CB 64.771 64.771 63.885 0.886 RESID 30 (S): H 8.317 8.317 8.352 -0.035 RESID 31 (V): N 114.209 114.209 119.994 -5.785 RESID 31 (V): HA 4.208 4.208 4.073 0.135 RESID 31 (V): CA 61.780 61.780 63.680 -1.900 RESID 31 (V): CB 32.771 32.771 32.027 0.744 RESID 31 (V): H 8.320 8.320 7.889 0.431 RESID 32 (T): N 119.600 119.600 110.235 9.365 RESID 32 (T): HA 4.179 4.179 4.480 -0.301 RESID 32 (T): CA 60.465 60.465 61.101 -0.636 RESID 32 (T): CB 63.211 63.211 70.764 -7.553 RESID 32 (T): H 7.828 7.828 7.539 0.289 RESID 33 (S): N 115.967 115.967 116.505 -0.538 RESID 33 (S): HA 4.179 4.179 4.400 -0.221 RESID 33 (S): C 174.332 174.332 174.977 -0.645 RESID 33 (S): CA 60.428 60.428 59.337 1.091 RESID 33 (S): CB 62.209 62.209 62.131 0.078 RESID 33 (S): H 8.292 8.292 8.664 -0.372 RESID 34 (G): N 106.879 106.879 110.781 -3.902 RESID 34 (G): C 173.709 173.709 172.827 0.882 RESID 34 (G): CA 44.371 44.371 44.714 -0.343 RESID 34 (G): H 7.848 7.848 7.645 0.203 RESID 35 (K): N 122.205 122.205 119.205 3.000 RESID 35 (K): HA 4.310 4.310 4.533 -0.223 RESID 35 (K): C 176.262 176.262 174.845 1.417 RESID 35 (K): CA 55.671 55.671 55.568 0.103 RESID 35 (K): CB 34.247 34.247 33.585 0.662 RESID 35 (K): H 8.628 8.628 8.248 0.380 RESID 36 (I): N 120.178 120.178 125.292 -5.114 RESID 36 (I): HA 4.121 4.121 4.555 -0.434 RESID 36 (I): C 177.751 177.751 176.345 1.406 RESID 36 (I): CA 58.921 58.921 60.285 -1.364 RESID 36 (I): CB 35.312 35.312 40.502 -5.190 RESID 36 (I): H 8.344 8.344 8.674 -0.330 RESID 37 (I): N 122.285 122.285 122.362 -0.077 RESID 37 (I): HA 4.217 4.217 4.634 -0.417 RESID 37 (I): C 176.085 176.085 175.765 0.320 RESID 37 (I): CA 60.942 60.942 61.283 -0.341 RESID 37 (I): CB 39.799 39.799 40.271 -0.472 RESID 37 (I): H 8.460 8.460 9.154 -0.694 RESID 38 (E): N 116.489 116.489 119.255 -2.766 RESID 38 (E): HA 4.169 4.169 4.618 -0.449 RESID 38 (E): C 171.864 171.864 174.191 -2.327 RESID 38 (E): CA 55.976 55.976 55.347 0.629 RESID 38 (E): CB 34.480 34.480 32.448 2.032 RESID 38 (E): H 7.143 7.143 7.566 -0.423 RESID 39 (Y): N 118.418 118.418 117.292 1.126 RESID 39 (Y): HA 5.695 5.695 4.867 0.828 RESID 39 (Y): C 176.190 176.190 174.548 1.642 RESID 39 (Y): CA 56.911 56.911 57.469 -0.558 RESID 39 (Y): CB 43.736 43.736 42.880 0.856 RESID 39 (Y): H 8.860 8.860 8.329 0.531 RESID 40 (S): N 111.613 111.613 113.147 -1.534 RESID 40 (S): HA 5.497 5.497 4.474 1.023 RESID 40 (S): C 172.888 172.888 171.967 0.921 RESID 40 (S): CA 58.729 58.729 56.630 2.099 RESID 40 (S): CB 69.596 69.596 66.553 3.043 RESID 40 (S): H 8.705 8.705 8.858 -0.153 RESID 41 (V): N 119.202 119.202 121.580 -2.378 RESID 41 (V): HA 4.836 4.836 4.365 0.471 RESID 41 (V): C 175.106 175.106 174.599 0.507 RESID 41 (V): CA 60.666 60.666 61.520 -0.854 RESID 41 (V): CB 34.691 34.691 34.895 -0.204 RESID 41 (V): H 8.428 8.428 8.345 0.083 RESID 42 (Y): N 124.792 124.792 125.246 -0.454 RESID 42 (Y): HA 5.496 5.496 5.267 0.229 RESID 42 (Y): C 174.659 174.659 174.234 0.425 RESID 42 (Y): CA 55.760 55.760 55.272 0.488 RESID 42 (Y): CB 42.396 42.396 39.774 2.622 RESID 42 (Y): H 9.773 9.773 9.008 0.765 RESID 43 (L): N 123.210 123.210 124.832 -1.622 RESID 43 (L): HA 5.253 5.253 4.836 0.417 RESID 43 (L): C 176.296 176.296 175.170 1.126 RESID 43 (L): CA 53.346 53.346 52.433 0.913 RESID 43 (L): CB 48.549 48.549 46.497 2.052 RESID 43 (L): H 9.368 9.368 8.833 0.535 RESID 44 (A): N 127.556 127.556 130.241 -2.685 RESID 44 (A): HA 4.324 4.324 5.234 -0.910 RESID 44 (A): C 178.318 178.318 176.669 1.649 RESID 44 (A): CA 51.744 51.744 52.235 -0.491 RESID 44 (A): CB 18.649 18.649 19.245 -0.596 RESID 44 (A): H 8.366 8.366 8.081 0.285 RESID 45 (I): N 119.672 119.672 119.628 0.044 RESID 45 (I): HA 4.743 4.743 5.236 -0.493 RESID 45 (I): C 175.937 175.937 174.864 1.073 RESID 45 (I): CA 60.120 60.120 58.302 1.818 RESID 45 (I): CB 41.789 41.789 41.120 0.669 RESID 45 (I): H 8.599 8.599 8.082 0.517 RESID 46 (Q): N 120.248 120.248 121.017 -0.769 RESID 46 (Q): HA 4.407 4.407 4.371 0.036 RESID 46 (Q): C 176.355 176.355 175.094 1.261 RESID 46 (Q): CA 55.814 55.814 55.716 0.098 RESID 46 (Q): CB 29.840 29.840 27.413 2.427 RESID 46 (Q): H 8.207 8.207 8.725 -0.518 RESID 47 (S): N 117.541 117.541 118.364 -0.823 RESID 47 (S): HA 4.445 4.445 4.489 -0.044 RESID 47 (S): C 175.100 175.100 171.910 3.190 RESID 47 (S): CA 57.957 57.957 58.284 -0.327 RESID 47 (S): CB 64.188 64.188 64.023 0.165 RESID 47 (S): H 8.316 8.316 8.234 0.082 RESID 48 (S): N 116.421 116.421 115.600 0.821 RESID 48 (S): HA 4.446 4.446 4.675 -0.229 RESID 48 (S): CA 58.395 58.395 58.242 0.153 RESID 48 (S): CB 63.932 63.932 64.078 -0.146 RESID 48 (S): H 8.096 8.096 8.351 -0.255 RESID 49 (Q): N 120.755 120.755 126.378 -5.623 RESID 49 (Q): HA 4.311 4.311 4.759 -0.448 RESID 49 (Q): C 176.420 176.420 173.605 2.815 RESID 49 (Q): CA 55.842 55.842 55.199 0.643 RESID 49 (Q): CB 29.751 29.751 30.858 -1.107 RESID 49 (Q): H 8.308 8.308 8.559 -0.251 RESID 50 (A): N 124.199 124.199 123.509 0.690 RESID 50 (A): HA 4.312 4.312 4.593 -0.281 RESID 50 (A): C 178.375 178.375 175.906 2.469 RESID 50 (A): CA 52.620 52.620 52.140 0.480 RESID 50 (A): CB 19.453 19.453 20.285 -0.832 RESID 50 (A): H 8.219 8.219 8.534 -0.315 RESID 51 (S): N 113.652 113.652 115.711 -2.059 RESID 51 (S): HA 4.307 4.307 4.548 -0.241 RESID 51 (S): C 175.739 175.739 174.328 1.411 RESID 51 (S): CA 52.695 52.695 58.709 -6.014 RESID 51 (S): CB 62.104 62.104 64.642 -2.538 RESID 51 (S): H 8.148 8.148 8.503 -0.355 RESID 52 (G): N 109.442 109.442 112.412 -2.970 RESID 52 (G): C 174.511 174.511 173.486 1.025 RESID 52 (G): CA 45.398 45.398 45.395 0.003 RESID 52 (G): H 8.267 8.267 8.212 0.055 RESID 53 (E): N 120.137 120.137 123.050 -2.913 RESID 53 (E): HA 4.553 4.553 4.612 -0.059 RESID 53 (E): CA 54.055 54.055 53.890 0.165 RESID 53 (E): CB 29.844 29.844 30.623 -0.779 RESID 53 (E): H 7.951 7.951 8.040 -0.089 RESID 54 (P): HA 4.365 4.365 4.451 -0.086 RESID 54 (P): C 177.830 177.830 176.617 1.213 RESID 54 (P): CA 63.710 63.710 62.924 0.786 RESID 54 (P): CB 32.712 32.712 32.384 0.328 RESID 55 (K): N 119.406 119.406 118.500 0.906 RESID 55 (K): HA 4.265 4.265 4.130 0.135 RESID 55 (K): C 177.347 177.347 176.108 1.239 RESID 55 (K): CA 56.697 56.697 56.456 0.241 RESID 55 (K): CB 33.246 33.246 32.596 0.650 RESID 55 (K): H 8.315 8.315 8.398 -0.083 RESID 56 (S): N 114.624 114.624 120.309 -5.685 RESID 56 (S): HA 4.564 4.564 4.465 0.099 RESID 56 (S): C 175.285 175.285 173.982 1.303 RESID 56 (S): CA 60.090 60.090 59.482 0.608 RESID 56 (S): CB 63.305 63.305 62.329 0.976 RESID 56 (S): H 8.090 8.090 8.809 -0.719 RESID 57 (S): N 116.016 116.016 118.944 -2.928 RESID 57 (S): HA 4.455 4.455 4.650 -0.195 RESID 57 (S): C 174.988 174.988 173.859 1.129 RESID 57 (S): CA 58.332 58.332 58.509 -0.177 RESID 57 (S): CB 63.876 63.876 64.238 -0.362 RESID 57 (S): H 8.224 8.224 8.480 -0.256 RESID 58 (T): N 116.090 116.090 118.039 -1.949 RESID 58 (T): HA 4.602 4.602 4.215 0.387 RESID 58 (T): CA 59.935 59.935 62.783 -2.848 RESID 58 (T): CB 69.773 69.773 67.345 2.428 RESID 58 (T): H 7.939 7.939 7.824 0.115 RESID 59 (P): HA 4.281 4.281 4.446 -0.165 RESID 59 (P): C 177.272 177.272 176.867 0.405 RESID 59 (P): CA 62.076 62.076 62.754 -0.678 RESID 59 (P): CB 32.778 32.778 32.069 0.709 RESID 60 (A): N 122.319 122.319 123.831 -1.512 RESID 60 (A): HA 4.219 4.219 4.166 0.053 RESID 60 (A): C 178.277 178.277 176.937 1.340 RESID 60 (A): CA 52.500 52.500 52.109 0.390 RESID 60 (A): CB 19.459 19.459 17.138 2.321 RESID 60 (A): H 8.156 8.156 8.243 -0.087 RESID 61 (Q): N 117.680 117.680 117.989 -0.309 RESID 61 (Q): HA 4.278 4.278 3.925 0.353 RESID 61 (Q): C 176.148 176.148 174.847 1.301 RESID 61 (Q): CA 55.525 55.525 56.057 -0.532 RESID 61 (Q): CB 30.044 30.044 26.492 3.552 RESID 61 (Q): H 8.016 8.016 7.887 0.129 RESID 62 (L): N 121.805 121.805 117.372 4.433 RESID 62 (L): HA 4.129 4.129 4.043 0.086 RESID 62 (L): C 176.202 176.202 175.614 0.588 RESID 62 (L): CA 54.574 54.574 54.997 -0.423 RESID 62 (L): CB 43.290 43.290 41.684 1.606 RESID 62 (L): H 7.968 7.968 7.913 0.055 RESID 63 (A): N 124.947 124.947 121.575 3.372 RESID 63 (A): HA 4.496 4.496 4.668 -0.172 RESID 63 (A): C 176.252 176.252 176.107 0.145 RESID 63 (A): CA 50.798 50.798 51.080 -0.282 RESID 63 (A): CB 20.646 20.646 19.416 1.230 RESID 63 (A): H 8.434 8.434 7.577 0.857 RESID 64 (F): N 117.099 117.099 120.350 -3.251 RESID 64 (F): HA 5.084 5.084 5.144 -0.060 RESID 64 (F): C 176.403 176.403 174.740 1.663 RESID 64 (F): CA 57.733 57.733 55.392 2.341 RESID 64 (F): CB 42.810 42.810 43.160 -0.350 RESID 64 (F): H 8.446 8.446 7.889 0.557 RESID 65 (M): N 120.470 120.470 121.565 -1.095 RESID 65 (M): HA 4.902 4.902 4.924 -0.022 RESID 65 (M): CA 53.984 53.984 54.105 -0.121 RESID 65 (M): CB 36.825 36.825 36.588 0.237 RESID 65 (M): H 9.050 9.050 9.218 -0.168 RESID 66 (R): N 120.685 120.685 129.110 -8.425 RESID 66 (R): HA 4.143 4.143 4.902 -0.759 RESID 66 (R): C 176.916 176.916 176.641 0.275 RESID 66 (R): CA 57.962 57.962 55.825 2.138 RESID 66 (R): CB 31.072 31.072 28.007 3.065 RESID 66 (R): H 7.540 7.540 8.950 -1.410 RESID 67 (V): N 117.677 117.677 116.379 1.298 RESID 67 (V): HA 4.714 4.714 3.919 0.795 RESID 67 (V): C 175.777 175.777 175.971 -0.194 RESID 67 (V): CA 60.919 60.919 63.548 -2.630 RESID 67 (V): CB 33.414 33.414 31.244 2.171 RESID 67 (V): H 8.859 8.859 7.979 0.880 RESID 68 (Y): N 120.707 120.707 122.680 -1.973 RESID 68 (Y): HA 4.777 4.777 4.337 0.440 RESID 68 (Y): C 173.712 173.712 175.322 -1.610 RESID 68 (Y): CA 58.305 58.305 59.930 -1.625 RESID 68 (Y): CB 43.056 43.056 38.060 4.996 RESID 68 (Y): H 7.539 7.539 7.588 -0.049 RESID 69 (C): N 127.927 127.927 125.706 2.221 RESID 69 (C): HA 5.069 5.069 4.605 0.464 RESID 69 (C): C 174.094 174.094 173.141 0.953 RESID 69 (C): CA 57.190 57.190 58.959 -1.770 RESID 69 (C): CB 27.990 27.990 29.424 -1.435 RESID 69 (C): H 7.601 7.601 8.292 -0.691 RESID 70 (G): N 114.822 114.822 110.200 4.622 RESID 70 (G): CA 46.146 46.146 43.242 2.904 RESID 70 (G): H 8.336 8.336 7.112 1.224 RESID 71 (P): HA 4.548 4.548 4.459 0.089 RESID 71 (P): CB 32.664 32.664 32.308 0.356 RESID 72 (S): N 112.451 112.451 115.805 -3.354 RESID 72 (S): HA 4.850 4.850 4.692 0.158 RESID 72 (S): CA 56.874 56.874 56.287 0.587 RESID 72 (S): CB 63.248 63.248 63.608 -0.360 RESID 72 (S): H 7.327 7.327 7.946 -0.619 RESID 73 (P): HA 4.193 4.193 4.807 -0.614 RESID 73 (P): CA 63.555 63.555 64.080 -0.525 RESID 73 (P): CB 32.236 32.236 32.075 0.161 RESID 74 (S): N 111.450 111.450 115.082 -3.632 RESID 74 (S): HA 3.907 3.907 3.577 0.330 RESID 74 (S): CA 56.710 56.710 56.403 0.307 RESID 74 (S): CB 64.647 64.647 60.784 3.863 RESID 74 (S): H 6.909 6.909 7.734 -0.825 RESID 75 (C): N 124.103 124.103 123.212 0.891 RESID 75 (C): HA 3.559 3.559 4.190 -0.631 RESID 75 (C): C 171.568 171.568 175.296 -3.728 RESID 75 (C): CA 62.200 62.200 60.216 1.984 RESID 75 (C): CB 26.251 26.251 27.862 -1.611 RESID 75 (C): H 6.017 6.017 7.989 -1.972 RESID 76 (L): N 121.191 121.191 124.672 -3.481 RESID 76 (L): HA 4.823 4.823 4.258 0.565 RESID 76 (L): C 176.786 176.786 175.182 1.604 RESID 76 (L): CA 53.365 53.365 55.479 -2.114 RESID 76 (L): CB 44.226 44.226 42.312 1.914 RESID 76 (L): H 8.015 8.015 8.023 -0.008 RESID 77 (V): N 126.347 126.347 116.675 9.672 RESID 77 (V): HA 4.252 4.252 4.427 -0.175 RESID 77 (V): C 175.529 175.529 174.613 0.916 RESID 77 (V): CA 61.651 61.651 61.087 0.564 RESID 77 (V): CB 32.676 32.676 36.200 -3.524 RESID 77 (V): H 9.084 9.084 7.663 1.421 RESID 78 (Q): N 124.566 124.566 122.788 1.778 RESID 78 (Q): HA 4.515 4.515 4.583 -0.068 RESID 78 (Q): C 178.805 178.805 176.659 2.146 RESID 78 (Q): CA 56.916 56.916 54.593 2.323 RESID 78 (Q): CB 30.398 30.398 30.217 0.181 RESID 78 (Q): H 8.908 8.908 8.465 0.443 RESID 79 (S): N 116.974 116.974 117.189 -0.215 RESID 79 (S): HA 4.087 4.087 4.076 0.011 RESID 79 (S): C 177.179 177.179 176.325 0.854 RESID 79 (S): CA 62.454 62.454 62.704 -0.250 RESID 79 (S): CB 62.787 62.787 63.089 -0.302 RESID 79 (S): H 8.458 8.458 8.652 -0.194 RESID 80 (S): N 114.734 114.734 114.554 0.180 RESID 80 (S): HA 4.211 4.211 4.313 -0.102 RESID 80 (S): C 177.853 177.853 175.629 2.224 RESID 80 (S): CA 61.190 61.190 60.760 0.430 RESID 80 (S): CB 62.358 62.358 62.624 -0.266 RESID 80 (S): H 8.537 8.537 8.648 -0.111 RESID 81 (S): N 117.137 117.137 117.867 -0.730 RESID 81 (S): HA 4.455 4.455 4.332 0.123 RESID 81 (S): C 175.702 175.702 176.568 -0.866 RESID 81 (S): CA 61.433 61.433 61.596 -0.163 RESID 81 (S): CB 63.130 63.130 63.640 -0.510 RESID 81 (S): H 7.514 7.514 7.701 -0.187 RESID 82 (L): N 117.548 117.548 123.541 -5.993 RESID 82 (L): HA 4.033 4.033 3.979 0.054 RESID 82 (L): C 179.445 179.445 178.991 0.454 RESID 82 (L): CA 56.702 56.702 58.175 -1.473 RESID 82 (L): CB 41.788 41.788 41.513 0.275 RESID 82 (L): H 7.629 7.629 8.316 -0.687 RESID 83 (S): N 113.258 113.258 116.123 -2.865 RESID 83 (S): HA 4.214 4.214 4.101 0.113 RESID 83 (S): C 175.256 175.256 176.200 -0.944 RESID 83 (S): CA 61.192 61.192 62.166 -0.974 RESID 83 (S): CB 63.544 63.544 62.580 0.964 RESID 83 (S): H 7.805 7.805 8.541 -0.736 RESID 84 (N): N 116.565 116.565 117.400 -0.835 RESID 84 (N): HA 4.922 4.922 4.827 0.095 RESID 84 (N): C 175.063 175.063 173.950 1.113 RESID 84 (N): CA 52.672 52.672 53.808 -1.136 RESID 84 (N): CB 39.691 39.691 39.485 0.206 RESID 84 (N): H 7.612 7.612 8.202 -0.590 RESID 85 (A): N 119.819 119.819 123.101 -3.282 RESID 85 (A): HA 4.249 4.249 4.666 -0.417 RESID 85 (A): C 178.113 178.113 177.122 0.991 RESID 85 (A): CA 53.065 53.065 51.860 1.205 RESID 85 (A): CB 19.820 19.820 19.302 0.517 RESID 85 (A): H 7.558 7.558 7.498 0.060 RESID 86 (H): N 118.388 118.388 125.481 -7.093 RESID 86 (H): HA 4.405 4.405 4.702 -0.297 RESID 86 (H): C 175.333 175.333 175.349 -0.016 RESID 86 (H): CA 55.619 55.619 56.015 -0.396 RESID 86 (H): CB 29.198 29.198 30.875 -1.677 RESID 86 (H): H 8.280 8.280 8.332 -0.052 RESID 87 (I): N 126.618 126.618 126.705 -0.087 RESID 87 (I): HA 4.055 4.055 4.314 -0.259 RESID 87 (I): C 174.718 174.718 176.155 -1.437 RESID 87 (I): CA 59.427 59.427 58.947 0.480 RESID 87 (I): CB 37.442 37.442 37.739 -0.297 RESID 87 (I): H 7.873 7.873 8.458 -0.585 RESID 88 (D): N 124.684 124.684 125.993 -1.309 RESID 88 (D): HA 4.512 4.512 4.575 -0.063 RESID 88 (D): C 176.506 176.506 175.620 0.886 RESID 88 (D): CA 53.237 53.237 54.524 -1.287 RESID 88 (D): CB 43.761 43.761 41.523 2.239 RESID 88 (D): H 8.572 8.572 8.758 -0.186 RESID 89 (Y): N 122.959 122.959 126.227 -3.268 RESID 89 (Y): HA 4.379 4.379 4.669 -0.290 RESID 89 (Y): C 176.631 176.631 175.235 1.396 RESID 89 (Y): CA 58.629 58.629 58.310 0.319 RESID 89 (Y): CB 38.462 38.462 38.670 -0.208 RESID 89 (Y): H 8.533 8.533 8.675 -0.142 RESID 90 (T): N 115.232 115.232 111.700 3.532 RESID 90 (T): HA 3.974 3.974 4.634 -0.660 RESID 90 (T): C 176.298 176.298 175.119 1.179 RESID 90 (T): CA 65.610 65.610 61.593 4.017 RESID 90 (T): CB 68.758 68.758 70.830 -2.072 RESID 90 (T): H 8.024 8.024 8.453 -0.429 RESID 91 (T): N 112.253 112.253 114.599 -2.346 RESID 91 (T): HA 4.290 4.290 4.473 -0.183 RESID 91 (T): C 174.644 174.644 173.804 0.840 RESID 91 (T): CA 61.288 61.288 62.453 -1.165 RESID 91 (T): CB 69.418 69.418 71.072 -1.654 RESID 91 (T): H 8.013 8.013 8.257 -0.244 RESID 92 (K): N 121.833 121.833 120.566 1.267 RESID 92 (K): HA 4.459 4.459 4.669 -0.210 RESID 92 (K): CA 54.432 54.432 53.588 0.844 RESID 92 (K): CB 29.423 29.423 35.566 -6.143 RESID 92 (K): H 7.883 7.883 8.052 -0.169 RESID 93 (P): HA 4.211 4.211 4.552 -0.341 RESID 93 (P): C 176.775 176.775 175.559 1.216 RESID 93 (P): CA 63.385 63.385 62.990 0.395 RESID 93 (P): CB 32.214 32.214 31.366 0.848 RESID 94 (A): N 122.487 122.487 125.548 -3.061 RESID 94 (A): HA 4.865 4.865 5.047 -0.182 RESID 94 (A): C 175.790 175.790 175.464 0.326 RESID 94 (A): CA 51.011 51.011 50.349 0.662 RESID 94 (A): CB 22.840 22.840 22.620 0.220 RESID 94 (A): H 8.072 8.072 7.739 0.333 RESID 95 (I): N 120.526 120.526 120.087 0.439 RESID 95 (I): HA 4.291 4.291 4.354 -0.063 RESID 95 (I): C 175.063 175.063 174.785 0.278 RESID 95 (I): CA 60.430 60.430 60.733 -0.303 RESID 95 (I): CB 40.656 40.656 40.194 0.462 RESID 95 (I): H 8.099 8.099 8.194 -0.095 RESID 96 (I): N 126.053 126.053 124.915 1.138 RESID 96 (I): HA 4.954 4.954 5.186 -0.232 RESID 96 (I): C 175.609 175.609 174.600 1.009 RESID 96 (I): CA 60.290 60.290 58.661 1.629 RESID 96 (I): CB 39.899 39.899 38.714 1.185 RESID 96 (I): H 9.393 9.393 8.640 0.753 RESID 97 (F): N 120.455 120.455 125.877 -5.422 RESID 97 (F): HA 6.017 6.017 5.092 0.925 RESID 97 (F): C 177.044 177.044 174.715 2.329 RESID 97 (F): CA 55.769 55.769 56.296 -0.527 RESID 97 (F): CB 43.686 43.686 42.916 0.770 RESID 97 (F): H 8.626 8.626 8.897 -0.271 RESID 98 (R): N 117.253 117.253 122.567 -5.314 RESID 98 (R): HA 5.441 5.441 4.910 0.531 RESID 98 (R): C 176.125 176.125 174.626 1.499 RESID 98 (R): CA 54.963 54.963 54.597 0.366 RESID 98 (R): CB 35.621 35.621 31.258 4.363 RESID 98 (R): H 9.041 9.041 8.897 0.144 RESID 99 (I): N 120.894 120.894 124.220 -3.326 RESID 99 (I): HA 5.019 5.019 4.428 0.591 RESID 99 (I): C 174.486 174.486 174.264 0.222 RESID 99 (I): CA 60.934 60.934 60.045 0.889 RESID 99 (I): CB 41.415 41.415 40.093 1.322 RESID 99 (I): H 8.499 8.499 8.616 -0.117 RESID 100 (A): N 127.368 127.368 126.959 0.409 RESID 100 (A): HA 4.888 4.888 4.599 0.289 RESID 100 (A): C 175.044 175.044 174.705 0.339 RESID 100 (A): CA 51.356 51.356 50.178 1.178 RESID 100 (A): CB 24.590 24.590 22.482 2.108 RESID 100 (A): H 8.779 8.779 8.423 0.356 RESID 101 (A): N 123.472 123.472 123.889 -0.417 RESID 101 (A): HA 5.118 5.118 2.971 2.147 RESID 101 (A): C 174.314 174.314 176.555 -2.241 RESID 101 (A): CA 50.568 50.568 51.106 -0.538 RESID 101 (A): CB 24.621 24.621 18.681 5.940 RESID 101 (A): H 9.955 9.955 8.218 1.737 RESID 102 (R): N 119.295 119.295 125.265 -5.970 RESID 102 (R): HA 4.591 4.591 4.187 0.404 RESID 102 (R): C 176.649 176.649 174.701 1.948 RESID 102 (R): CA 54.071 54.071 55.114 -1.044 RESID 102 (R): CB 33.170 33.170 30.050 3.119 RESID 102 (R): H 8.474 8.474 8.000 0.474 RESID 103 (N): N 124.198 124.198 123.171 1.027 RESID 103 (N): HA 5.454 5.454 5.272 0.182 RESID 103 (N): C 176.327 176.327 175.009 1.318 RESID 103 (N): CA 51.304 51.304 51.136 0.168 RESID 103 (N): CB 39.659 39.659 40.520 -0.861 RESID 103 (N): H 7.816 7.816 8.170 -0.354 RESID 104 (E): N 115.270 115.270 119.559 -4.289 RESID 104 (E): HA 3.853 3.853 4.041 -0.188 RESID 104 (E): C 177.716 177.716 176.922 0.794 RESID 104 (E): CA 59.905 59.905 58.483 1.422 RESID 104 (E): CB 29.164 29.164 29.602 -0.438 RESID 104 (E): H 9.416 9.416 8.417 0.999 RESID 105 (K): N 116.576 116.576 116.062 0.514 RESID 105 (K): HA 4.262 4.262 4.257 0.005 RESID 105 (K): C 177.667 177.667 177.261 0.406 RESID 105 (K): CA 57.055 57.055 56.528 0.527 RESID 105 (K): CB 33.051 33.051 33.133 -0.082 RESID 105 (K): H 7.737 7.737 8.073 -0.336 RESID 106 (G): N 104.067 104.067 107.553 -3.486 RESID 106 (G): C 172.796 172.796 174.548 -1.752 RESID 106 (G): CA 45.916 45.916 44.414 1.502 RESID 106 (G): H 7.906 7.906 8.182 -0.276 RESID 107 (Y): N 117.296 117.296 122.138 -4.842 RESID 107 (Y): HA 4.749 4.749 4.487 0.262 RESID 107 (Y): C 178.772 178.772 176.458 2.314 RESID 107 (Y): CA 59.800 59.800 57.313 2.487 RESID 107 (Y): CB 40.566 40.566 35.705 4.861 RESID 107 (Y): H 8.378 8.378 8.484 -0.106 RESID 108 (G): N 107.379 107.379 110.444 -3.065 RESID 108 (G): CA 44.262 44.262 44.786 -0.524 RESID 108 (G): H 8.651 8.651 8.159 0.492 RESID 109 (P): CA 61.945 61.945 62.076 -0.131 RESID 110 (A): HA 4.871 4.871 4.594 0.277 RESID 110 (A): C 179.404 179.404 176.451 2.953 RESID 110 (A): CA 50.268 50.268 50.984 -0.716 RESID 110 (A): CB 20.115 20.115 22.034 -1.919 RESID 111 (T): N 118.432 118.432 114.097 4.335 RESID 111 (T): HA 4.396 4.396 4.352 0.044 RESID 111 (T): C 173.449 173.449 173.869 -0.420 RESID 111 (T): CA 61.721 61.721 61.464 0.257 RESID 111 (T): CB 69.967 69.967 70.480 -0.512 RESID 111 (T): H 8.810 8.810 8.256 0.554 RESID 112 (Q): N 127.590 127.590 123.319 4.271 RESID 112 (Q): HA 5.337 5.337 4.917 0.420 RESID 112 (Q): C 175.442 175.442 174.172 1.270 RESID 112 (Q): CA 54.803 54.803 54.814 -0.011 RESID 112 (Q): CB 31.753 31.753 29.558 2.195 RESID 112 (Q): H 8.698 8.698 8.542 0.156 RESID 113 (V): N 123.646 123.646 119.129 4.517 RESID 113 (V): HA 4.574 4.574 4.353 0.221 RESID 113 (V): C 173.891 173.891 174.357 -0.466 RESID 113 (V): CA 60.284 60.284 60.949 -0.665 RESID 113 (V): CB 36.064 36.064 33.885 2.179 RESID 113 (V): H 9.101 9.101 8.000 1.101 RESID 114 (R): N 122.944 122.944 121.449 1.495 RESID 114 (R): HA 4.933 4.933 5.042 -0.109 RESID 114 (R): C 175.683 175.683 175.678 0.005 RESID 114 (R): CA 54.749 54.749 54.511 0.238 RESID 114 (R): CB 32.053 32.053 31.421 0.632 RESID 114 (R): H 8.434 8.434 8.233 0.201 RESID 115 (W): N 126.067 126.067 128.826 -2.759 RESID 115 (W): HA 5.257 5.257 4.717 0.540 RESID 115 (W): CA 54.521 54.521 55.792 -1.272 RESID 115 (W): CB 30.048 30.048 28.468 1.579 RESID 115 (W): H 9.944 9.944 9.450 0.494 RESID 116 (L): N 130.031 130.031 128.424 1.607 RESID 116 (L): HA 4.263 4.263 4.355 -0.092 RESID 116 (L): CA 55.697 55.697 55.315 0.382 RESID 116 (L): CB 41.727 41.727 40.053 1.674 RESID 116 (L): H 8.722 8.722 8.381 0.341 RESID 117 (Q): N 124.737 124.737 118.209 6.528 RESID 117 (Q): HA 4.048 4.048 4.422 -0.374 RESID 117 (Q): CA 57.436 57.436 54.899 2.537 RESID 117 (Q): CB 31.668 31.668 30.391 1.277 RESID 117 (Q): H 7.453 7.453 7.728 -0.275 RESID 118 (E): N 118.531 118.531 117.505 1.026 RESID 118 (E): HA 3.395 3.395 4.426 -1.031 RESID 118 (E): CA 54.682 54.682 55.007 -0.325 RESID 118 (E): CB 29.372 29.372 31.977 -2.605 RESID 118 (E): H 7.891 7.891 7.319 0.572 RESID 119 (T): N 121.831 121.831 111.761 10.070 RESID 119 (T): HA 4.267 4.267 4.533 -0.266 RESID 119 (T): CA 55.604 55.604 61.403 -5.799 RESID 119 (T): CB 69.285 69.285 70.525 -1.240 RESID 119 (T): H 7.892 7.892 8.061 -0.169 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.007 ----- ----- RESID 8 (G): -6.755 ----- ----- -0.267 ----- -0.034 RESID 9 (A): -1.536 0.207 ----- 0.436 -0.875 -0.025 RESID 10 (P): ----- -0.106 ----- 0.396 -0.015 ----- RESID 11 (C): -3.864 0.187 -1.845 -0.629 0.939 -0.474 RESID 12 (A): -0.866 -0.094 -0.721 -0.073 -0.157 -0.084 RESID 13 (I): -1.508 0.181 1.007 -0.289 -0.802 0.071 RESID 14 (K): 1.978 -0.154 0.775 0.450 -0.509 0.707 RESID 15 (I): 0.615 0.046 0.631 0.620 1.371 -0.338 RESID 16 (S): -1.852 0.262 -0.248 -1.159 1.544 0.516 RESID 17 (K): 2.350 0.003 -0.188 0.837 0.534 0.373 RESID 18 (S): 4.199 0.108 ----- 0.833 0.782 0.023 RESID 19 (P): ----- -0.078 0.284 0.610 -0.192 ----- RESID 20 (D): -7.758 0.012 -0.556 -1.578 0.211 -0.589 RESID 21 (G): 3.664 ----- 0.327 1.269 ----- -0.041 RESID 22 (A): 2.881 -0.266 -0.514 -0.127 -0.515 0.570 RESID 23 (H): -2.721 0.505 -0.556 -0.822 2.058 0.543 RESID 24 (L): 2.857 1.111 -0.537 0.235 4.401 1.072 RESID 25 (T): -4.382 0.120 0.774 0.140 0.458 0.023 RESID 26 (W): -2.675 -0.050 -2.044 1.185 -0.998 -0.147 RESID 27 (E): -6.182 0.213 ----- -2.367 0.247 0.349 RESID 28 (P): ----- -0.341 ----- 3.756 0.829 ----- RESID 29 (P): ----- -0.254 ----- -1.468 2.814 ----- RESID 30 (S): -5.947 -0.740 ----- -0.485 0.886 -0.035 RESID 31 (V): -5.785 0.135 ----- -1.900 0.744 0.431 RESID 32 (T): 9.365 -0.301 ----- -0.636 -7.553 0.289 RESID 33 (S): -0.538 -0.221 -0.645 1.091 0.078 -0.372 RESID 34 (G): -3.902 ----- 0.882 -0.343 ----- 0.203 RESID 35 (K): 3.000 -0.223 1.417 0.103 0.662 0.380 RESID 36 (I): -5.114 -0.434 1.406 -1.364 -5.190 -0.330 RESID 37 (I): -0.077 -0.417 0.320 -0.341 -0.472 -0.694 RESID 38 (E): -2.766 -0.449 -2.327 0.629 2.032 -0.423 RESID 39 (Y): 1.126 0.828 1.642 -0.558 0.856 0.531 RESID 40 (S): -1.534 1.023 0.921 2.099 3.043 -0.153 RESID 41 (V): -2.378 0.471 0.507 -0.854 -0.204 0.083 RESID 42 (Y): -0.454 0.229 0.425 0.488 2.622 0.765 RESID 43 (L): -1.622 0.417 1.126 0.913 2.052 0.535 RESID 44 (A): -2.685 -0.910 1.649 -0.491 -0.596 0.285 RESID 45 (I): 0.044 -0.493 1.073 1.818 0.669 0.517 RESID 46 (Q): -0.769 0.036 1.261 0.098 2.427 -0.518 RESID 47 (S): -0.823 -0.044 3.190 -0.327 0.165 0.082 RESID 48 (S): 0.821 -0.229 ----- 0.153 -0.146 -0.255 RESID 49 (Q): -5.623 -0.448 2.815 0.643 -1.107 -0.251 RESID 50 (A): 0.690 -0.281 2.469 0.480 -0.832 -0.315 RESID 51 (S): -2.059 -0.241 1.411 -6.014 -2.538 -0.355 RESID 52 (G): -2.970 ----- 1.025 0.003 ----- 0.055 RESID 53 (E): -2.913 -0.059 ----- 0.165 -0.779 -0.089 RESID 54 (P): ----- -0.086 1.213 0.786 0.328 ----- RESID 55 (K): 0.906 0.135 1.239 0.241 0.650 -0.083 RESID 56 (S): -5.685 0.099 1.303 0.608 0.976 -0.719 RESID 57 (S): -2.928 -0.195 1.129 -0.177 -0.362 -0.256 RESID 58 (T): -1.949 0.387 ----- -2.848 2.428 0.115 RESID 59 (P): ----- -0.165 0.405 -0.678 0.709 ----- RESID 60 (A): -1.512 0.053 1.340 0.390 2.321 -0.087 RESID 61 (Q): -0.309 0.353 1.301 -0.532 3.552 0.129 RESID 62 (L): 4.433 0.086 0.588 -0.423 1.606 0.055 RESID 63 (A): 3.372 -0.172 0.145 -0.282 1.230 0.857 RESID 64 (F): -3.251 -0.060 1.663 2.341 -0.350 0.557 RESID 65 (M): -1.095 -0.022 ----- -0.121 0.237 -0.168 RESID 66 (R): -8.425 -0.759 0.275 2.138 3.065 -1.410 RESID 67 (V): 1.298 0.795 -0.194 -2.630 2.171 0.880 RESID 68 (Y): -1.973 0.440 -1.610 -1.625 4.996 -0.049 RESID 69 (C): 2.221 0.464 0.953 -1.770 -1.435 -0.691 RESID 70 (G): 4.622 ----- ----- 2.904 ----- 1.224 RESID 71 (P): ----- 0.089 ----- ----- 0.356 ----- RESID 72 (S): -3.354 0.158 ----- 0.587 -0.360 -0.619 RESID 73 (P): ----- -0.614 ----- -0.525 0.161 ----- RESID 74 (S): -3.632 0.330 ----- 0.307 3.863 -0.825 RESID 75 (C): 0.891 -0.631 -3.728 1.984 -1.611 -1.972 RESID 76 (L): -3.481 0.565 1.604 -2.114 1.914 -0.008 RESID 77 (V): 9.672 -0.175 0.916 0.564 -3.524 1.421 RESID 78 (Q): 1.778 -0.068 2.146 2.323 0.181 0.443 RESID 79 (S): -0.215 0.011 0.854 -0.250 -0.302 -0.194 RESID 80 (S): 0.180 -0.102 2.224 0.430 -0.266 -0.111 RESID 81 (S): -0.730 0.123 -0.866 -0.163 -0.510 -0.187 RESID 82 (L): -5.993 0.054 0.454 -1.473 0.275 -0.687 RESID 83 (S): -2.865 0.113 -0.944 -0.974 0.964 -0.736 RESID 84 (N): -0.835 0.095 1.113 -1.136 0.206 -0.590 RESID 85 (A): -3.282 -0.417 0.991 1.205 0.517 0.060 RESID 86 (H): -7.093 -0.297 -0.016 -0.396 -1.677 -0.052 RESID 87 (I): -0.087 -0.259 -1.437 0.480 -0.297 -0.585 RESID 88 (D): -1.309 -0.063 0.886 -1.287 2.239 -0.186 RESID 89 (Y): -3.268 -0.290 1.396 0.319 -0.208 -0.142 RESID 90 (T): 3.532 -0.660 1.179 4.017 -2.072 -0.429 RESID 91 (T): -2.346 -0.183 0.840 -1.165 -1.654 -0.244 RESID 92 (K): 1.267 -0.210 ----- 0.844 -6.143 -0.169 RESID 93 (P): ----- -0.341 1.216 0.395 0.848 ----- RESID 94 (A): -3.061 -0.182 0.326 0.662 0.220 0.333 RESID 95 (I): 0.439 -0.063 0.278 -0.303 0.462 -0.095 RESID 96 (I): 1.138 -0.232 1.009 1.629 1.185 0.753 RESID 97 (F): -5.422 0.925 2.329 -0.527 0.770 -0.271 RESID 98 (R): -5.314 0.531 1.499 0.366 4.363 0.144 RESID 99 (I): -3.326 0.591 0.222 0.889 1.322 -0.117 RESID 100 (A): 0.409 0.289 0.339 1.178 2.108 0.356 RESID 101 (A): -0.417 2.147 -2.241 -0.538 5.940 1.737 RESID 102 (R): -5.970 0.404 1.948 -1.044 3.119 0.474 RESID 103 (N): 1.027 0.182 1.318 0.168 -0.861 -0.354 RESID 104 (E): -4.289 -0.188 0.794 1.422 -0.438 0.999 RESID 105 (K): 0.514 0.005 0.406 0.527 -0.082 -0.336 RESID 106 (G): -3.486 ----- -1.752 1.502 ----- -0.276 RESID 107 (Y): -4.842 0.262 2.314 2.487 4.861 -0.106 RESID 108 (G): -3.065 ----- ----- -0.524 ----- 0.492 RESID 109 (P): ----- ----- ----- -0.131 ----- ----- RESID 110 (A): ----- 0.277 2.953 -0.716 -1.919 ----- RESID 111 (T): 4.335 0.044 -0.420 0.257 -0.512 0.554 RESID 112 (Q): 4.271 0.420 1.270 -0.011 2.195 0.156 RESID 113 (V): 4.517 0.221 -0.466 -0.665 2.179 1.101 RESID 114 (R): 1.495 -0.109 0.005 0.238 0.632 0.201 RESID 115 (W): -2.759 0.540 ----- -1.272 1.579 0.494 RESID 116 (L): 1.607 -0.092 ----- 0.382 1.674 0.341 RESID 117 (Q): 6.528 -0.374 ----- 2.537 1.277 -0.275 RESID 118 (E): 1.026 -1.031 ----- -0.325 -2.605 0.572 RESID 119 (T): 10.070 -0.266 ----- -5.799 -1.240 -0.169 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 102 Average Difference: 0.909 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 105 Average Difference: -0.021 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 85 Average Difference: -0.563 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 5.733 ppm Count: 113 Average Difference: 0.508 +/- 5.736 ppm DATA CS_STAT_INFO CB RMS: 2.088 ppm Count: 105 Average Difference: -0.463 +/- 2.046 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 102 Average Difference: -0.035 +/- 0.555 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 118.370 -0.498 RESID 6 (F): HA 4.790 4.790 4.803 -0.013 RESID 6 (F): CA 56.026 56.026 54.798 1.228 RESID 6 (F): CB 38.260 38.260 40.941 -2.681 RESID 6 (F): H 7.818 7.818 7.699 0.119 RESID 7 (P): CA 4.186 4.186 63.768 -59.582 RESID 8 (G): N 101.657 101.657 107.260 -5.603 RESID 8 (G): CA 44.176 44.176 44.713 -0.537 RESID 8 (G): H 7.927 7.927 8.056 -0.129 RESID 9 (A): N 120.767 120.767 121.226 -0.459 RESID 9 (A): HA 4.865 4.865 4.968 -0.103 RESID 9 (A): CA 50.198 50.198 48.920 1.278 RESID 9 (A): CB 18.937 18.937 20.074 -1.137 RESID 9 (A): H 8.235 8.235 8.484 -0.249 RESID 10 (P): HA 4.357 4.357 4.590 -0.233 RESID 10 (P): CA 63.312 63.312 62.784 0.528 RESID 10 (P): CB 32.811 32.811 32.254 0.557 RESID 11 (C): N 114.905 114.905 119.036 -4.131 RESID 11 (C): HA 4.938 4.938 4.567 0.371 RESID 11 (C): C 172.706 172.706 174.285 -1.579 RESID 11 (C): CA 56.838 56.838 57.885 -1.047 RESID 11 (C): CB 32.139 32.139 31.175 0.964 RESID 11 (C): H 8.084 8.084 8.194 -0.110 RESID 12 (A): N 120.844 120.844 122.384 -1.540 RESID 12 (A): HA 3.927 3.927 4.028 -0.101 RESID 12 (A): C 176.005 176.005 176.796 -0.791 RESID 12 (A): CA 52.764 52.764 53.170 -0.406 RESID 12 (A): CB 17.596 17.596 17.645 -0.049 RESID 12 (A): H 8.535 8.535 8.479 0.056 RESID 13 (I): N 116.800 116.800 118.516 -1.716 RESID 13 (I): HA 4.453 4.453 4.476 -0.023 RESID 13 (I): C 177.506 177.506 176.337 1.169 RESID 13 (I): CA 62.335 62.335 61.790 0.545 RESID 13 (I): CB 37.868 37.868 38.399 -0.531 RESID 13 (I): H 7.802 7.802 7.932 -0.130 RESID 14 (K): N 129.030 129.030 127.525 1.505 RESID 14 (K): HA 4.597 4.597 4.691 -0.094 RESID 14 (K): C 175.508 175.508 174.619 0.889 RESID 14 (K): CA 55.552 55.552 54.778 0.774 RESID 14 (K): CB 35.288 35.288 36.430 -1.142 RESID 14 (K): H 9.249 9.249 8.313 0.936 RESID 15 (I): N 121.333 121.333 120.678 0.655 RESID 15 (I): HA 4.584 4.584 4.898 -0.314 RESID 15 (I): C 175.983 175.983 175.494 0.489 RESID 15 (I): CA 60.808 60.808 59.652 1.156 RESID 15 (I): CB 40.620 40.620 41.178 -0.558 RESID 15 (I): H 8.231 8.231 8.312 -0.081 RESID 16 (S): N 120.251 120.251 119.376 0.875 RESID 16 (S): HA 4.933 4.933 4.811 0.122 RESID 16 (S): C 173.725 173.725 172.639 1.086 RESID 16 (S): CA 56.656 56.656 56.960 -0.304 RESID 16 (S): CB 65.750 65.750 65.583 0.167 RESID 16 (S): H 8.694 8.694 8.759 -0.065 RESID 17 (K): N 124.155 124.155 124.827 -0.672 RESID 17 (K): HA 4.660 4.660 4.442 0.218 RESID 17 (K): C 175.815 175.815 175.883 -0.068 RESID 17 (K): CA 57.275 57.275 56.706 0.569 RESID 17 (K): CB 34.566 34.566 33.241 1.325 RESID 17 (K): H 8.985 8.985 8.800 0.185 RESID 18 (S): N 121.663 121.663 120.376 1.287 RESID 18 (S): HA 5.076 5.076 4.926 0.150 RESID 18 (S): CA 56.676 56.676 55.380 1.296 RESID 18 (S): CB 64.993 64.993 65.349 -0.356 RESID 18 (S): H 8.555 8.555 8.479 0.076 RESID 19 (P): HA 4.334 4.334 4.499 -0.165 RESID 19 (P): C 177.406 177.406 176.974 0.432 RESID 19 (P): CA 65.489 65.489 64.345 1.144 RESID 19 (P): CB 32.065 32.065 32.203 -0.138 RESID 20 (D): N 110.573 110.573 117.177 -6.604 RESID 20 (D): HA 4.679 4.679 4.666 0.013 RESID 20 (D): C 176.667 176.667 176.086 0.581 RESID 20 (D): CA 53.558 53.558 54.940 -1.382 RESID 20 (D): CB 41.423 41.423 41.574 -0.151 RESID 20 (D): H 8.019 8.019 8.415 -0.396 RESID 21 (G): N 107.592 107.592 104.395 3.197 RESID 21 (G): C 172.365 172.365 171.798 0.567 RESID 21 (G): CA 45.730 45.730 45.266 0.464 RESID 21 (G): H 7.623 7.623 7.675 -0.052 RESID 22 (A): N 123.764 123.764 122.910 0.854 RESID 22 (A): HA 4.787 4.787 5.222 -0.435 RESID 22 (A): C 175.801 175.801 176.853 -1.052 RESID 22 (A): CA 50.779 50.779 50.045 0.734 RESID 22 (A): CB 21.134 21.134 21.104 0.030 RESID 22 (A): H 8.704 8.704 8.174 0.530 RESID 23 (H): N 120.666 120.666 123.654 -2.988 RESID 23 (H): HA 4.981 4.981 4.284 0.697 RESID 23 (H): C 174.199 174.199 174.007 0.192 RESID 23 (H): CA 54.267 54.267 56.457 -2.190 RESID 23 (H): CB 29.989 29.989 30.226 -0.237 RESID 23 (H): H 9.088 9.088 8.922 0.166 RESID 24 (L): N 127.467 127.467 125.430 2.037 RESID 24 (L): HA 5.180 5.180 4.865 0.315 RESID 24 (L): C 176.430 176.430 175.947 0.483 RESID 24 (L): CA 55.528 55.528 53.398 2.130 RESID 24 (L): CB 44.957 44.957 44.638 0.319 RESID 24 (L): H 8.702 8.702 7.756 0.946 RESID 25 (T): N 111.459 111.459 114.958 -3.499 RESID 25 (T): HA 4.186 4.186 3.696 0.490 RESID 25 (T): C 172.720 172.720 172.176 0.544 RESID 25 (T): CA 60.798 60.798 59.812 0.986 RESID 25 (T): CB 72.021 72.021 70.650 1.371 RESID 25 (T): H 8.643 8.643 8.666 -0.023 RESID 26 (W): N 117.073 117.073 119.212 -2.139 RESID 26 (W): HA 5.033 5.033 5.208 -0.175 RESID 26 (W): C 173.425 173.425 173.839 -0.414 RESID 26 (W): CA 56.687 56.687 56.747 -0.060 RESID 26 (W): CB 30.157 30.157 30.243 -0.086 RESID 26 (W): H 7.301 7.301 7.847 -0.546 RESID 27 (E): N 115.563 115.563 119.842 -4.279 RESID 27 (E): HA 4.822 4.822 4.952 -0.130 RESID 27 (E): CA 52.889 52.889 53.098 -0.209 RESID 27 (E): CB 30.830 30.830 31.835 -1.005 RESID 27 (E): H 8.753 8.753 8.699 0.054 RESID 28 (P): HA 4.339 4.339 4.974 -0.635 RESID 28 (P): CA 65.547 65.547 61.906 3.641 RESID 28 (P): CB 32.141 32.141 31.170 0.971 RESID 29 (P): HA 4.285 4.285 4.461 -0.176 RESID 29 (P): CA 61.980 61.980 63.787 -1.807 RESID 29 (P): CB 32.884 32.884 32.018 0.866 RESID 30 (S): N 110.838 110.838 112.716 -1.878 RESID 30 (S): HA 3.910 3.910 4.654 -0.744 RESID 30 (S): CA 56.967 56.967 56.902 0.065 RESID 30 (S): CB 64.771 64.771 66.538 -1.767 RESID 30 (S): H 8.317 8.317 7.452 0.865 RESID 31 (V): N 114.209 114.209 119.865 -5.656 RESID 31 (V): HA 4.208 4.208 4.066 0.141 RESID 31 (V): CA 61.780 61.780 64.258 -2.478 RESID 31 (V): CB 32.771 32.771 31.271 1.500 RESID 31 (V): H 8.320 8.320 8.503 -0.183 RESID 32 (T): N 119.600 119.600 115.110 4.490 RESID 32 (T): HA 4.179 4.179 4.350 -0.171 RESID 32 (T): CA 60.465 60.465 61.886 -1.421 RESID 32 (T): CB 63.211 63.211 70.350 -7.139 RESID 32 (T): H 7.828 7.828 7.780 0.048 RESID 33 (S): N 115.967 115.967 118.568 -2.601 RESID 33 (S): HA 4.179 4.179 4.250 -0.071 RESID 33 (S): C 174.332 174.332 175.339 -1.007 RESID 33 (S): CA 60.428 60.428 60.134 0.294 RESID 33 (S): CB 62.209 62.209 63.539 -1.330 RESID 33 (S): H 8.292 8.292 8.449 -0.157 RESID 34 (G): N 106.879 106.879 109.226 -2.347 RESID 34 (G): C 173.709 173.709 174.018 -0.309 RESID 34 (G): CA 44.371 44.371 44.955 -0.584 RESID 34 (G): H 7.848 7.848 8.405 -0.557 RESID 35 (K): N 122.205 122.205 120.843 1.362 RESID 35 (K): HA 4.310 4.310 4.563 -0.253 RESID 35 (K): C 176.262 176.262 175.637 0.625 RESID 35 (K): CA 55.671 55.671 54.788 0.883 RESID 35 (K): CB 34.247 34.247 32.435 1.812 RESID 35 (K): H 8.628 8.628 8.535 0.093 RESID 36 (I): N 120.178 120.178 120.606 -0.428 RESID 36 (I): HA 4.121 4.121 4.047 0.074 RESID 36 (I): C 177.751 177.751 177.267 0.484 RESID 36 (I): CA 58.921 58.921 62.314 -3.393 RESID 36 (I): CB 35.312 35.312 38.430 -3.118 RESID 36 (I): H 8.344 8.344 7.923 0.421 RESID 37 (I): N 122.285 122.285 121.087 1.198 RESID 37 (I): HA 4.217 4.217 4.667 -0.450 RESID 37 (I): C 176.085 176.085 175.903 0.182 RESID 37 (I): CA 60.942 60.942 61.077 -0.135 RESID 37 (I): CB 39.799 39.799 40.342 -0.543 RESID 37 (I): H 8.460 8.460 9.035 -0.575 RESID 38 (E): N 116.489 116.489 117.715 -1.226 RESID 38 (E): HA 4.169 4.169 4.813 -0.644 RESID 38 (E): C 171.864 171.864 174.341 -2.477 RESID 38 (E): CA 55.976 55.976 55.594 0.382 RESID 38 (E): CB 34.480 34.480 33.636 0.844 RESID 38 (E): H 7.143 7.143 7.971 -0.828 RESID 39 (Y): N 118.418 118.418 117.804 0.614 RESID 39 (Y): HA 5.695 5.695 5.043 0.652 RESID 39 (Y): C 176.190 176.190 174.215 1.975 RESID 39 (Y): CA 56.911 56.911 57.350 -0.439 RESID 39 (Y): CB 43.736 43.736 43.219 0.517 RESID 39 (Y): H 8.860 8.860 8.713 0.147 RESID 40 (S): N 111.613 111.613 112.766 -1.153 RESID 40 (S): HA 5.497 5.497 3.896 1.601 RESID 40 (S): C 172.888 172.888 171.832 1.056 RESID 40 (S): CA 58.729 58.729 56.565 2.164 RESID 40 (S): CB 69.596 69.596 65.182 4.414 RESID 40 (S): H 8.705 8.705 8.357 0.348 RESID 41 (V): N 119.202 119.202 120.747 -1.545 RESID 41 (V): HA 4.836 4.836 4.741 0.095 RESID 41 (V): C 175.106 175.106 174.215 0.891 RESID 41 (V): CA 60.666 60.666 61.282 -0.616 RESID 41 (V): CB 34.691 34.691 34.466 0.225 RESID 41 (V): H 8.428 8.428 7.696 0.732 RESID 42 (Y): N 124.792 124.792 125.427 -0.635 RESID 42 (Y): HA 5.496 5.496 4.847 0.649 RESID 42 (Y): C 174.659 174.659 173.926 0.733 RESID 42 (Y): CA 55.760 55.760 56.963 -1.203 RESID 42 (Y): CB 42.396 42.396 40.896 1.500 RESID 42 (Y): H 9.773 9.773 8.962 0.811 RESID 43 (L): N 123.210 123.210 120.556 2.654 RESID 43 (L): HA 5.253 5.253 4.777 0.476 RESID 43 (L): C 176.296 176.296 174.725 1.571 RESID 43 (L): CA 53.346 53.346 53.798 -0.452 RESID 43 (L): CB 48.549 48.549 46.963 1.586 RESID 43 (L): H 9.368 9.368 8.301 1.067 RESID 44 (A): N 127.556 127.556 126.811 0.745 RESID 44 (A): HA 4.324 4.324 4.849 -0.525 RESID 44 (A): C 178.318 178.318 176.556 1.762 RESID 44 (A): CA 51.744 51.744 52.280 -0.536 RESID 44 (A): CB 18.649 18.649 19.703 -1.054 RESID 44 (A): H 8.366 8.366 7.913 0.453 RESID 45 (I): N 119.672 119.672 117.212 2.460 RESID 45 (I): HA 4.743 4.743 5.149 -0.406 RESID 45 (I): C 175.937 175.937 174.680 1.257 RESID 45 (I): CA 60.120 60.120 59.492 0.628 RESID 45 (I): CB 41.789 41.789 41.870 -0.081 RESID 45 (I): H 8.599 8.599 8.439 0.160 RESID 46 (Q): N 120.248 120.248 118.968 1.280 RESID 46 (Q): HA 4.407 4.407 4.653 -0.246 RESID 46 (Q): C 176.355 176.355 174.684 1.671 RESID 46 (Q): CA 55.814 55.814 56.335 -0.521 RESID 46 (Q): CB 29.840 29.840 29.220 0.620 RESID 46 (Q): H 8.207 8.207 8.849 -0.642 RESID 47 (S): N 117.541 117.541 117.294 0.247 RESID 47 (S): HA 4.445 4.445 4.659 -0.214 RESID 47 (S): C 175.100 175.100 174.041 1.059 RESID 47 (S): CA 57.957 57.957 58.632 -0.675 RESID 47 (S): CB 64.188 64.188 64.733 -0.545 RESID 47 (S): H 8.316 8.316 8.242 0.074 RESID 48 (S): N 116.421 116.421 115.250 1.171 RESID 48 (S): HA 4.446 4.446 4.575 -0.129 RESID 48 (S): CA 58.395 58.395 59.071 -0.676 RESID 48 (S): CB 63.932 63.932 63.707 0.225 RESID 48 (S): H 8.096 8.096 8.223 -0.127 RESID 49 (Q): N 120.755 120.755 122.235 -1.480 RESID 49 (Q): HA 4.311 4.311 4.326 -0.015 RESID 49 (Q): C 176.420 176.420 174.575 1.845 RESID 49 (Q): CA 55.842 55.842 56.350 -0.508 RESID 49 (Q): CB 29.751 29.751 29.221 0.529 RESID 49 (Q): H 8.308 8.308 8.031 0.277 RESID 50 (A): N 124.199 124.199 126.889 -2.690 RESID 50 (A): HA 4.312 4.312 4.625 -0.313 RESID 50 (A): C 178.375 178.375 175.901 2.474 RESID 50 (A): CA 52.620 52.620 51.048 1.572 RESID 50 (A): CB 19.453 19.453 20.423 -0.970 RESID 50 (A): H 8.219 8.219 8.367 -0.148 RESID 51 (S): N 113.652 113.652 116.488 -2.836 RESID 51 (S): HA 4.307 4.307 4.572 -0.265 RESID 51 (S): C 175.739 175.739 173.489 2.250 RESID 51 (S): CA 52.695 52.695 58.433 -5.738 RESID 51 (S): CB 62.104 62.104 64.862 -2.758 RESID 51 (S): H 8.148 8.148 8.031 0.117 RESID 52 (G): N 109.442 109.442 108.958 0.484 RESID 52 (G): C 174.511 174.511 172.351 2.160 RESID 52 (G): CA 45.398 45.398 45.289 0.109 RESID 52 (G): H 8.267 8.267 8.524 -0.257 RESID 53 (E): N 120.137 120.137 119.635 0.502 RESID 53 (E): HA 4.553 4.553 4.813 -0.260 RESID 53 (E): CA 54.055 54.055 52.714 1.341 RESID 53 (E): CB 29.844 29.844 30.142 -0.298 RESID 53 (E): H 7.951 7.951 7.688 0.263 RESID 54 (P): HA 4.365 4.365 4.582 -0.217 RESID 54 (P): C 177.830 177.830 177.604 0.226 RESID 54 (P): CA 63.710 63.710 62.003 1.707 RESID 54 (P): CB 32.712 32.712 33.113 -0.401 RESID 55 (K): N 119.406 119.406 119.092 0.314 RESID 55 (K): HA 4.265 4.265 4.043 0.222 RESID 55 (K): C 177.347 177.347 177.623 -0.276 RESID 55 (K): CA 56.697 56.697 57.304 -0.607 RESID 55 (K): CB 33.246 33.246 31.618 1.628 RESID 55 (K): H 8.315 8.315 8.499 -0.184 RESID 56 (S): N 114.624 114.624 114.631 -0.007 RESID 56 (S): HA 4.564 4.564 4.330 0.234 RESID 56 (S): C 175.285 175.285 175.235 0.050 RESID 56 (S): CA 60.090 60.090 60.477 -0.387 RESID 56 (S): CB 63.305 63.305 63.464 -0.159 RESID 56 (S): H 8.090 8.090 8.189 -0.099 RESID 57 (S): N 116.016 116.016 111.558 4.458 RESID 57 (S): HA 4.455 4.455 4.577 -0.122 RESID 57 (S): C 174.988 174.988 173.562 1.426 RESID 57 (S): CA 58.332 58.332 58.221 0.111 RESID 57 (S): CB 63.876 63.876 64.162 -0.286 RESID 57 (S): H 8.224 8.224 7.704 0.520 RESID 58 (T): N 116.090 116.090 118.517 -2.427 RESID 58 (T): HA 4.602 4.602 4.087 0.515 RESID 58 (T): CA 59.935 59.935 63.154 -3.219 RESID 58 (T): CB 69.773 69.773 68.457 1.316 RESID 58 (T): H 7.939 7.939 7.828 0.111 RESID 59 (P): HA 4.281 4.281 4.424 -0.143 RESID 59 (P): C 177.272 177.272 177.200 0.072 RESID 59 (P): CA 62.076 62.076 62.231 -0.155 RESID 59 (P): CB 32.778 32.778 32.482 0.296 RESID 60 (A): N 122.319 122.319 124.083 -1.764 RESID 60 (A): HA 4.219 4.219 4.196 0.023 RESID 60 (A): C 178.277 178.277 177.031 1.246 RESID 60 (A): CA 52.500 52.500 51.838 0.662 RESID 60 (A): CB 19.459 19.459 17.344 2.115 RESID 60 (A): H 8.156 8.156 8.388 -0.232 RESID 61 (Q): N 117.680 117.680 120.492 -2.812 RESID 61 (Q): HA 4.278 4.278 4.204 0.074 RESID 61 (Q): C 176.148 176.148 175.237 0.911 RESID 61 (Q): CA 55.525 55.525 55.192 0.333 RESID 61 (Q): CB 30.044 30.044 27.839 2.205 RESID 61 (Q): H 8.016 8.016 7.869 0.147 RESID 62 (L): N 121.805 121.805 121.637 0.168 RESID 62 (L): HA 4.129 4.129 3.655 0.474 RESID 62 (L): C 176.202 176.202 174.657 1.545 RESID 62 (L): CA 54.574 54.574 56.039 -1.465 RESID 62 (L): CB 43.290 43.290 40.520 2.770 RESID 62 (L): H 7.968 7.968 8.043 -0.075 RESID 63 (A): N 124.947 124.947 119.821 5.126 RESID 63 (A): HA 4.496 4.496 4.236 0.260 RESID 63 (A): C 176.252 176.252 174.855 1.397 RESID 63 (A): CA 50.798 50.798 51.627 -0.829 RESID 63 (A): CB 20.646 20.646 20.727 -0.081 RESID 63 (A): H 8.434 8.434 6.952 1.482 RESID 64 (F): N 117.099 117.099 119.738 -2.639 RESID 64 (F): HA 5.084 5.084 4.961 0.123 RESID 64 (F): C 176.403 176.403 175.277 1.126 RESID 64 (F): CA 57.733 57.733 56.248 1.484 RESID 64 (F): CB 42.810 42.810 42.716 0.094 RESID 64 (F): H 8.446 8.446 8.022 0.424 RESID 65 (M): N 120.470 120.470 121.086 -0.616 RESID 65 (M): HA 4.902 4.902 4.401 0.501 RESID 65 (M): CA 53.984 53.984 58.266 -4.282 RESID 65 (M): CB 36.825 36.825 33.465 3.360 RESID 65 (M): H 9.050 9.050 8.363 0.687 RESID 66 (R): N 120.685 120.685 119.721 0.964 RESID 66 (R): HA 4.143 4.143 4.282 -0.139 RESID 66 (R): C 176.916 176.916 175.682 1.234 RESID 66 (R): CA 57.962 57.962 56.559 1.403 RESID 66 (R): CB 31.072 31.072 28.456 2.616 RESID 66 (R): H 7.540 7.540 8.481 -0.941 RESID 67 (V): N 117.677 117.677 114.758 2.919 RESID 67 (V): HA 4.714 4.714 3.998 0.716 RESID 67 (V): C 175.777 175.777 176.339 -0.562 RESID 67 (V): CA 60.919 60.919 63.209 -2.290 RESID 67 (V): CB 33.414 33.414 31.955 1.459 RESID 67 (V): H 8.859 8.859 7.872 0.987 RESID 68 (Y): N 120.707 120.707 122.741 -2.034 RESID 68 (Y): HA 4.777 4.777 4.166 0.611 RESID 68 (Y): C 173.712 173.712 174.580 -0.868 RESID 68 (Y): CA 58.305 58.305 59.826 -1.521 RESID 68 (Y): CB 43.056 43.056 37.704 5.352 RESID 68 (Y): H 7.539 7.539 7.580 -0.041 RESID 69 (C): N 127.927 127.927 124.660 3.267 RESID 69 (C): HA 5.069 5.069 3.944 1.125 RESID 69 (C): C 174.094 174.094 173.796 0.298 RESID 69 (C): CA 57.190 57.190 57.799 -0.609 RESID 69 (C): CB 27.990 27.990 28.291 -0.301 RESID 69 (C): H 7.601 7.601 8.282 -0.681 RESID 70 (G): N 114.822 114.822 110.328 4.494 RESID 70 (G): CA 46.146 46.146 43.451 2.695 RESID 70 (G): H 8.336 8.336 7.681 0.655 RESID 71 (P): HA 4.548 4.548 4.444 0.104 RESID 71 (P): CB 32.664 32.664 32.270 0.394 RESID 72 (S): N 112.451 112.451 114.562 -2.111 RESID 72 (S): HA 4.850 4.850 4.962 -0.112 RESID 72 (S): CA 56.874 56.874 55.586 1.288 RESID 72 (S): CB 63.248 63.248 64.022 -0.774 RESID 72 (S): H 7.327 7.327 7.902 -0.575 RESID 73 (P): HA 4.193 4.193 4.634 -0.441 RESID 73 (P): CA 63.555 63.555 62.922 0.633 RESID 73 (P): CB 32.236 32.236 32.259 -0.023 RESID 74 (S): N 111.450 111.450 113.977 -2.527 RESID 74 (S): HA 3.907 3.907 3.138 0.769 RESID 74 (S): CA 56.710 56.710 58.664 -1.954 RESID 74 (S): CB 64.647 64.647 61.581 3.066 RESID 74 (S): H 6.909 6.909 7.783 -0.874 RESID 75 (C): N 124.103 124.103 117.736 6.367 RESID 75 (C): HA 3.559 3.559 4.541 -0.982 RESID 75 (C): C 171.568 171.568 174.323 -2.755 RESID 75 (C): CA 62.200 62.200 56.958 5.242 RESID 75 (C): CB 26.251 26.251 30.655 -4.404 RESID 75 (C): H 6.017 6.017 7.839 -1.822 RESID 76 (L): N 121.191 121.191 118.955 2.236 RESID 76 (L): HA 4.823 4.823 4.883 -0.060 RESID 76 (L): C 176.786 176.786 176.061 0.725 RESID 76 (L): CA 53.365 53.365 54.271 -0.906 RESID 76 (L): CB 44.226 44.226 42.736 1.490 RESID 76 (L): H 8.015 8.015 8.019 -0.004 RESID 77 (V): N 126.347 126.347 120.016 6.331 RESID 77 (V): HA 4.252 4.252 4.505 -0.253 RESID 77 (V): C 175.529 175.529 175.229 0.300 RESID 77 (V): CA 61.651 61.651 60.156 1.495 RESID 77 (V): CB 32.676 32.676 35.188 -2.512 RESID 77 (V): H 9.084 9.084 8.310 0.774 RESID 78 (Q): N 124.566 124.566 127.956 -3.390 RESID 78 (Q): HA 4.515 4.515 4.467 0.048 RESID 78 (Q): C 178.805 178.805 177.657 1.148 RESID 78 (Q): CA 56.916 56.916 57.305 -0.389 RESID 78 (Q): CB 30.398 30.398 29.186 1.212 RESID 78 (Q): H 8.908 8.908 8.854 0.054 RESID 79 (S): N 116.974 116.974 119.815 -2.841 RESID 79 (S): HA 4.087 4.087 4.275 -0.188 RESID 79 (S): C 177.179 177.179 175.990 1.189 RESID 79 (S): CA 62.454 62.454 61.620 0.834 RESID 79 (S): CB 62.787 62.787 63.006 -0.219 RESID 79 (S): H 8.458 8.458 8.623 -0.165 RESID 80 (S): N 114.734 114.734 115.208 -0.474 RESID 80 (S): HA 4.211 4.211 4.452 -0.241 RESID 80 (S): C 177.853 177.853 174.912 2.941 RESID 80 (S): CA 61.190 61.190 59.999 1.191 RESID 80 (S): CB 62.358 62.358 62.364 -0.006 RESID 80 (S): H 8.537 8.537 8.587 -0.050 RESID 81 (S): N 117.137 117.137 116.070 1.067 RESID 81 (S): HA 4.455 4.455 4.654 -0.199 RESID 81 (S): C 175.702 175.702 175.703 -0.001 RESID 81 (S): CA 61.433 61.433 60.004 1.429 RESID 81 (S): CB 63.130 63.130 64.397 -1.267 RESID 81 (S): H 7.514 7.514 8.065 -0.551 RESID 82 (L): N 117.548 117.548 124.229 -6.681 RESID 82 (L): HA 4.033 4.033 4.204 -0.171 RESID 82 (L): C 179.445 179.445 178.674 0.771 RESID 82 (L): CA 56.702 56.702 57.363 -0.661 RESID 82 (L): CB 41.788 41.788 41.369 0.419 RESID 82 (L): H 7.629 7.629 7.584 0.045 RESID 83 (S): N 113.258 113.258 112.819 0.439 RESID 83 (S): HA 4.214 4.214 4.277 -0.063 RESID 83 (S): C 175.256 175.256 174.635 0.621 RESID 83 (S): CA 61.192 61.192 60.788 0.404 RESID 83 (S): CB 63.544 63.544 62.942 0.602 RESID 83 (S): H 7.805 7.805 8.585 -0.780 RESID 84 (N): N 116.565 116.565 115.689 0.876 RESID 84 (N): HA 4.922 4.922 4.874 0.048 RESID 84 (N): C 175.063 175.063 173.396 1.667 RESID 84 (N): CA 52.672 52.672 52.850 -0.178 RESID 84 (N): CB 39.691 39.691 40.281 -0.590 RESID 84 (N): H 7.612 7.612 7.609 0.003 RESID 85 (A): N 119.819 119.819 120.854 -1.035 RESID 85 (A): HA 4.249 4.249 4.881 -0.632 RESID 85 (A): C 178.113 178.113 176.286 1.827 RESID 85 (A): CA 53.065 53.065 50.838 2.227 RESID 85 (A): CB 19.820 19.820 20.741 -0.922 RESID 85 (A): H 7.558 7.558 7.386 0.172 RESID 86 (H): N 118.388 118.388 123.699 -5.311 RESID 86 (H): HA 4.405 4.405 4.681 -0.276 RESID 86 (H): C 175.333 175.333 175.199 0.134 RESID 86 (H): CA 55.619 55.619 55.868 -0.249 RESID 86 (H): CB 29.198 29.198 32.132 -2.934 RESID 86 (H): H 8.280 8.280 8.482 -0.202 RESID 87 (I): N 126.618 126.618 122.778 3.840 RESID 87 (I): HA 4.055 4.055 4.344 -0.289 RESID 87 (I): C 174.718 174.718 175.865 -1.147 RESID 87 (I): CA 59.427 59.427 59.395 0.031 RESID 87 (I): CB 37.442 37.442 38.446 -1.004 RESID 87 (I): H 7.873 7.873 7.841 0.032 RESID 88 (D): N 124.684 124.684 125.168 -0.484 RESID 88 (D): HA 4.512 4.512 4.612 -0.100 RESID 88 (D): C 176.506 176.506 174.930 1.576 RESID 88 (D): CA 53.237 53.237 54.126 -0.889 RESID 88 (D): CB 43.761 43.761 41.884 1.877 RESID 88 (D): H 8.572 8.572 8.752 -0.180 RESID 89 (Y): N 122.959 122.959 126.060 -3.101 RESID 89 (Y): HA 4.379 4.379 4.796 -0.417 RESID 89 (Y): C 176.631 176.631 175.696 0.935 RESID 89 (Y): CA 58.629 58.629 57.392 1.237 RESID 89 (Y): CB 38.462 38.462 39.053 -0.591 RESID 89 (Y): H 8.533 8.533 8.830 -0.297 RESID 90 (T): N 115.232 115.232 114.962 0.270 RESID 90 (T): HA 3.974 3.974 4.414 -0.440 RESID 90 (T): C 176.298 176.298 175.746 0.552 RESID 90 (T): CA 65.610 65.610 63.931 1.679 RESID 90 (T): CB 68.758 68.758 70.084 -1.326 RESID 90 (T): H 8.024 8.024 8.319 -0.295 RESID 91 (T): N 112.253 112.253 115.160 -2.907 RESID 91 (T): HA 4.290 4.290 4.402 -0.112 RESID 91 (T): C 174.644 174.644 174.150 0.494 RESID 91 (T): CA 61.288 61.288 63.482 -2.194 RESID 91 (T): CB 69.418 69.418 70.444 -1.026 RESID 91 (T): H 8.013 8.013 8.680 -0.667 RESID 92 (K): N 121.833 121.833 120.124 1.709 RESID 92 (K): HA 4.459 4.459 4.603 -0.144 RESID 92 (K): CA 54.432 54.432 53.755 0.677 RESID 92 (K): CB 29.423 29.423 35.690 -6.267 RESID 92 (K): H 7.883 7.883 8.120 -0.237 RESID 93 (P): HA 4.211 4.211 4.648 -0.437 RESID 93 (P): C 176.775 176.775 175.562 1.213 RESID 93 (P): CA 63.385 63.385 63.084 0.301 RESID 93 (P): CB 32.214 32.214 31.189 1.025 RESID 94 (A): N 122.487 122.487 125.037 -2.550 RESID 94 (A): HA 4.865 4.865 4.975 -0.110 RESID 94 (A): C 175.790 175.790 175.148 0.642 RESID 94 (A): CA 51.011 51.011 51.142 -0.132 RESID 94 (A): CB 22.840 22.840 22.294 0.545 RESID 94 (A): H 8.072 8.072 7.705 0.367 RESID 95 (I): N 120.526 120.526 120.302 0.224 RESID 95 (I): HA 4.291 4.291 4.393 -0.102 RESID 95 (I): C 175.063 175.063 175.107 -0.044 RESID 95 (I): CA 60.430 60.430 60.356 0.074 RESID 95 (I): CB 40.656 40.656 40.077 0.579 RESID 95 (I): H 8.099 8.099 7.920 0.179 RESID 96 (I): N 126.053 126.053 127.140 -1.087 RESID 96 (I): HA 4.954 4.954 4.835 0.119 RESID 96 (I): C 175.609 175.609 175.441 0.168 RESID 96 (I): CA 60.290 60.290 59.308 0.982 RESID 96 (I): CB 39.899 39.899 37.413 2.486 RESID 96 (I): H 9.393 9.393 8.509 0.884 RESID 97 (F): N 120.455 120.455 127.442 -6.987 RESID 97 (F): HA 6.017 6.017 4.948 1.069 RESID 97 (F): C 177.044 177.044 175.779 1.265 RESID 97 (F): CA 55.769 55.769 57.001 -1.232 RESID 97 (F): CB 43.686 43.686 41.421 2.265 RESID 97 (F): H 8.626 8.626 8.484 0.142 RESID 98 (R): N 117.253 117.253 118.794 -1.541 RESID 98 (R): HA 5.441 5.441 4.659 0.782 RESID 98 (R): C 176.125 176.125 174.026 2.099 RESID 98 (R): CA 54.963 54.963 55.547 -0.584 RESID 98 (R): CB 35.621 35.621 34.112 1.509 RESID 98 (R): H 9.041 9.041 8.366 0.675 RESID 99 (I): N 120.894 120.894 122.837 -1.943 RESID 99 (I): HA 5.019 5.019 4.770 0.249 RESID 99 (I): C 174.486 174.486 173.511 0.975 RESID 99 (I): CA 60.934 60.934 59.453 1.481 RESID 99 (I): CB 41.415 41.415 42.740 -1.325 RESID 99 (I): H 8.499 8.499 8.778 -0.279 RESID 100 (A): N 127.368 127.368 124.030 3.338 RESID 100 (A): HA 4.888 4.888 4.494 0.394 RESID 100 (A): C 175.044 175.044 174.798 0.246 RESID 100 (A): CA 51.356 51.356 51.700 -0.344 RESID 100 (A): CB 24.590 24.590 21.909 2.681 RESID 100 (A): H 8.779 8.779 7.812 0.967 RESID 101 (A): N 123.472 123.472 124.680 -1.208 RESID 101 (A): HA 5.118 5.118 2.610 2.508 RESID 101 (A): C 174.314 174.314 177.396 -3.082 RESID 101 (A): CA 50.568 50.568 51.502 -0.934 RESID 101 (A): CB 24.621 24.621 18.955 5.666 RESID 101 (A): H 9.955 9.955 8.107 1.848 RESID 102 (R): N 119.295 119.295 124.724 -5.429 RESID 102 (R): HA 4.591 4.591 4.314 0.277 RESID 102 (R): C 176.649 176.649 175.071 1.578 RESID 102 (R): CA 54.071 54.071 55.001 -0.930 RESID 102 (R): CB 33.170 33.170 29.654 3.516 RESID 102 (R): H 8.474 8.474 8.083 0.391 RESID 103 (N): N 124.198 124.198 123.155 1.043 RESID 103 (N): HA 5.454 5.454 5.267 0.187 RESID 103 (N): C 176.327 176.327 176.736 -0.409 RESID 103 (N): CA 51.304 51.304 51.612 -0.308 RESID 103 (N): CB 39.659 39.659 40.522 -0.863 RESID 103 (N): H 7.816 7.816 7.942 -0.126 RESID 104 (E): N 115.270 115.270 119.371 -4.101 RESID 104 (E): HA 3.853 3.853 4.033 -0.180 RESID 104 (E): C 177.716 177.716 177.422 0.294 RESID 104 (E): CA 59.905 59.905 59.338 0.567 RESID 104 (E): CB 29.164 29.164 29.368 -0.204 RESID 104 (E): H 9.416 9.416 8.400 1.016 RESID 105 (K): N 116.576 116.576 115.815 0.761 RESID 105 (K): HA 4.262 4.262 4.189 0.073 RESID 105 (K): C 177.667 177.667 177.278 0.389 RESID 105 (K): CA 57.055 57.055 56.495 0.560 RESID 105 (K): CB 33.051 33.051 32.763 0.288 RESID 105 (K): H 7.737 7.737 8.308 -0.571 RESID 106 (G): N 104.067 104.067 106.366 -2.299 RESID 106 (G): C 172.796 172.796 173.449 -0.653 RESID 106 (G): CA 45.916 45.916 44.428 1.488 RESID 106 (G): H 7.906 7.906 7.640 0.266 RESID 107 (Y): N 117.296 117.296 120.954 -3.658 RESID 107 (Y): HA 4.749 4.749 4.502 0.247 RESID 107 (Y): C 178.772 178.772 176.163 2.609 RESID 107 (Y): CA 59.800 59.800 56.079 3.721 RESID 107 (Y): CB 40.566 40.566 36.191 4.375 RESID 107 (Y): H 8.378 8.378 8.252 0.126 RESID 108 (G): N 107.379 107.379 110.086 -2.707 RESID 108 (G): CA 44.262 44.262 44.633 -0.371 RESID 108 (G): H 8.651 8.651 7.254 1.397 RESID 109 (P): CA 61.945 61.945 62.361 -0.416 RESID 110 (A): HA 4.871 4.871 4.741 0.130 RESID 110 (A): C 179.404 179.404 176.231 3.173 RESID 110 (A): CA 50.268 50.268 51.280 -1.012 RESID 110 (A): CB 20.115 20.115 22.756 -2.641 RESID 111 (T): N 118.432 118.432 116.138 2.294 RESID 111 (T): HA 4.396 4.396 4.602 -0.206 RESID 111 (T): C 173.449 173.449 172.823 0.626 RESID 111 (T): CA 61.721 61.721 61.732 -0.011 RESID 111 (T): CB 69.967 69.967 70.302 -0.334 RESID 111 (T): H 8.810 8.810 8.441 0.369 RESID 112 (Q): N 127.590 127.590 126.732 0.858 RESID 112 (Q): HA 5.337 5.337 4.655 0.682 RESID 112 (Q): C 175.442 175.442 173.932 1.510 RESID 112 (Q): CA 54.803 54.803 55.020 -0.216 RESID 112 (Q): CB 31.753 31.753 30.520 1.232 RESID 112 (Q): H 8.698 8.698 8.476 0.222 RESID 113 (V): N 123.646 123.646 116.884 6.762 RESID 113 (V): HA 4.574 4.574 4.603 -0.029 RESID 113 (V): C 173.891 173.891 174.736 -0.845 RESID 113 (V): CA 60.284 60.284 58.612 1.672 RESID 113 (V): CB 36.064 36.064 35.410 0.654 RESID 113 (V): H 9.101 9.101 8.428 0.673 RESID 114 (R): N 122.944 122.944 119.179 3.765 RESID 114 (R): HA 4.933 4.933 5.129 -0.196 RESID 114 (R): C 175.683 175.683 175.273 0.410 RESID 114 (R): CA 54.749 54.749 54.535 0.214 RESID 114 (R): CB 32.053 32.053 30.871 1.182 RESID 114 (R): H 8.434 8.434 8.436 -0.002 RESID 115 (W): N 126.067 126.067 129.209 -3.142 RESID 115 (W): HA 5.257 5.257 4.799 0.458 RESID 115 (W): CA 54.521 54.521 55.686 -1.165 RESID 115 (W): CB 30.048 30.048 28.680 1.367 RESID 115 (W): H 9.944 9.944 9.143 0.801 RESID 116 (L): N 130.031 130.031 126.049 3.982 RESID 116 (L): HA 4.263 4.263 4.565 -0.302 RESID 116 (L): CA 55.697 55.697 54.655 1.042 RESID 116 (L): CB 41.727 41.727 42.741 -1.014 RESID 116 (L): H 8.722 8.722 7.832 0.890 RESID 117 (Q): N 124.737 124.737 116.471 8.266 RESID 117 (Q): HA 4.048 4.048 3.930 0.118 RESID 117 (Q): CA 57.436 57.436 57.031 0.406 RESID 117 (Q): CB 31.668 31.668 27.625 4.043 RESID 117 (Q): H 7.453 7.453 8.926 -1.473 RESID 118 (E): N 118.531 118.531 116.615 1.916 RESID 118 (E): HA 3.395 3.395 3.301 0.094 RESID 118 (E): CA 54.682 54.682 56.762 -2.080 RESID 118 (E): CB 29.372 29.372 28.596 0.776 RESID 118 (E): H 7.891 7.891 7.925 -0.034 RESID 119 (T): N 121.831 121.831 116.752 5.079 RESID 119 (T): HA 4.267 4.267 4.142 0.125 RESID 119 (T): CA 55.604 55.604 63.463 -7.859 RESID 119 (T): CB 69.285 69.285 67.525 1.760 RESID 119 (T): H 7.892 7.892 7.649 0.243 N HA C CA CB H RESID 7 (P): ----- ----- ----- -59.582 ----- ----- RESID 8 (G): -5.603 ----- ----- -0.537 ----- -0.129 RESID 9 (A): -0.459 -0.103 ----- 1.278 -1.137 -0.249 RESID 10 (P): ----- -0.233 ----- 0.528 0.557 ----- RESID 11 (C): -4.131 0.371 -1.579 -1.047 0.964 -0.110 RESID 12 (A): -1.540 -0.101 -0.791 -0.406 -0.049 0.056 RESID 13 (I): -1.716 -0.023 1.169 0.545 -0.531 -0.130 RESID 14 (K): 1.505 -0.094 0.889 0.774 -1.142 0.936 RESID 15 (I): 0.655 -0.314 0.489 1.156 -0.558 -0.081 RESID 16 (S): 0.875 0.122 1.086 -0.304 0.167 -0.065 RESID 17 (K): -0.672 0.218 -0.068 0.569 1.325 0.185 RESID 18 (S): 1.287 0.150 ----- 1.296 -0.356 0.076 RESID 19 (P): ----- -0.165 0.432 1.144 -0.138 ----- RESID 20 (D): -6.604 0.013 0.581 -1.382 -0.151 -0.396 RESID 21 (G): 3.197 ----- 0.567 0.464 ----- -0.052 RESID 22 (A): 0.854 -0.435 -1.052 0.734 0.030 0.530 RESID 23 (H): -2.988 0.697 0.192 -2.190 -0.237 0.166 RESID 24 (L): 2.037 0.315 0.483 2.130 0.319 0.946 RESID 25 (T): -3.499 0.490 0.544 0.986 1.371 -0.023 RESID 26 (W): -2.139 -0.175 -0.414 -0.060 -0.086 -0.546 RESID 27 (E): -4.279 -0.130 ----- -0.209 -1.005 0.054 RESID 28 (P): ----- -0.635 ----- 3.641 0.971 ----- RESID 29 (P): ----- -0.176 ----- -1.807 0.866 ----- RESID 30 (S): -1.878 -0.744 ----- 0.065 -1.767 0.865 RESID 31 (V): -5.656 0.141 ----- -2.478 1.500 -0.183 RESID 32 (T): 4.490 -0.171 ----- -1.421 -7.139 0.048 RESID 33 (S): -2.601 -0.071 -1.007 0.294 -1.330 -0.157 RESID 34 (G): -2.347 ----- -0.309 -0.584 ----- -0.557 RESID 35 (K): 1.362 -0.253 0.625 0.883 1.812 0.093 RESID 36 (I): -0.428 0.074 0.484 -3.393 -3.118 0.421 RESID 37 (I): 1.198 -0.450 0.182 -0.135 -0.543 -0.575 RESID 38 (E): -1.226 -0.644 -2.477 0.382 0.844 -0.828 RESID 39 (Y): 0.614 0.652 1.975 -0.439 0.517 0.147 RESID 40 (S): -1.153 1.601 1.056 2.164 4.414 0.348 RESID 41 (V): -1.545 0.095 0.891 -0.616 0.225 0.732 RESID 42 (Y): -0.635 0.649 0.733 -1.203 1.500 0.811 RESID 43 (L): 2.654 0.476 1.571 -0.452 1.586 1.067 RESID 44 (A): 0.745 -0.525 1.762 -0.536 -1.054 0.453 RESID 45 (I): 2.460 -0.406 1.257 0.628 -0.081 0.160 RESID 46 (Q): 1.280 -0.246 1.671 -0.521 0.620 -0.642 RESID 47 (S): 0.247 -0.214 1.059 -0.675 -0.545 0.074 RESID 48 (S): 1.171 -0.129 ----- -0.676 0.225 -0.127 RESID 49 (Q): -1.480 -0.015 1.845 -0.508 0.529 0.277 RESID 50 (A): -2.690 -0.313 2.474 1.572 -0.970 -0.148 RESID 51 (S): -2.836 -0.265 2.250 -5.738 -2.758 0.117 RESID 52 (G): 0.484 ----- 2.160 0.109 ----- -0.257 RESID 53 (E): 0.502 -0.260 ----- 1.341 -0.298 0.263 RESID 54 (P): ----- -0.217 0.226 1.707 -0.401 ----- RESID 55 (K): 0.314 0.222 -0.276 -0.607 1.628 -0.184 RESID 56 (S): -0.007 0.234 0.050 -0.387 -0.159 -0.099 RESID 57 (S): 4.458 -0.122 1.426 0.111 -0.286 0.520 RESID 58 (T): -2.427 0.515 ----- -3.219 1.316 0.111 RESID 59 (P): ----- -0.143 0.072 -0.155 0.296 ----- RESID 60 (A): -1.764 0.023 1.246 0.662 2.115 -0.232 RESID 61 (Q): -2.812 0.074 0.911 0.333 2.205 0.147 RESID 62 (L): 0.168 0.474 1.545 -1.465 2.770 -0.075 RESID 63 (A): 5.126 0.260 1.397 -0.829 -0.081 1.482 RESID 64 (F): -2.639 0.123 1.126 1.484 0.094 0.424 RESID 65 (M): -0.616 0.501 ----- -4.282 3.360 0.687 RESID 66 (R): 0.964 -0.139 1.234 1.403 2.616 -0.941 RESID 67 (V): 2.919 0.716 -0.562 -2.290 1.459 0.987 RESID 68 (Y): -2.034 0.611 -0.868 -1.521 5.352 -0.041 RESID 69 (C): 3.267 1.125 0.298 -0.609 -0.301 -0.681 RESID 70 (G): 4.494 ----- ----- 2.695 ----- 0.655 RESID 71 (P): ----- 0.104 ----- ----- 0.394 ----- RESID 72 (S): -2.111 -0.112 ----- 1.288 -0.774 -0.575 RESID 73 (P): ----- -0.441 ----- 0.633 -0.023 ----- RESID 74 (S): -2.527 0.769 ----- -1.954 3.066 -0.874 RESID 75 (C): 6.367 -0.982 -2.755 5.242 -4.404 -1.822 RESID 76 (L): 2.236 -0.060 0.725 -0.906 1.490 -0.004 RESID 77 (V): 6.331 -0.253 0.300 1.495 -2.512 0.774 RESID 78 (Q): -3.390 0.048 1.148 -0.389 1.212 0.054 RESID 79 (S): -2.841 -0.188 1.189 0.834 -0.219 -0.165 RESID 80 (S): -0.474 -0.241 2.941 1.191 -0.006 -0.050 RESID 81 (S): 1.067 -0.199 -0.001 1.429 -1.267 -0.551 RESID 82 (L): -6.681 -0.171 0.771 -0.661 0.419 0.045 RESID 83 (S): 0.439 -0.063 0.621 0.404 0.602 -0.780 RESID 84 (N): 0.876 0.048 1.667 -0.178 -0.590 0.003 RESID 85 (A): -1.035 -0.632 1.827 2.227 -0.922 0.172 RESID 86 (H): -5.311 -0.276 0.134 -0.249 -2.934 -0.202 RESID 87 (I): 3.840 -0.289 -1.147 0.031 -1.004 0.032 RESID 88 (D): -0.484 -0.100 1.576 -0.889 1.877 -0.180 RESID 89 (Y): -3.101 -0.417 0.935 1.237 -0.591 -0.297 RESID 90 (T): 0.270 -0.440 0.552 1.679 -1.326 -0.295 RESID 91 (T): -2.907 -0.112 0.494 -2.194 -1.026 -0.667 RESID 92 (K): 1.709 -0.144 ----- 0.677 -6.267 -0.237 RESID 93 (P): ----- -0.437 1.213 0.301 1.025 ----- RESID 94 (A): -2.550 -0.110 0.642 -0.132 0.545 0.367 RESID 95 (I): 0.224 -0.102 -0.044 0.074 0.579 0.179 RESID 96 (I): -1.087 0.119 0.168 0.982 2.486 0.884 RESID 97 (F): -6.987 1.069 1.265 -1.232 2.265 0.142 RESID 98 (R): -1.541 0.782 2.099 -0.584 1.509 0.675 RESID 99 (I): -1.943 0.249 0.975 1.481 -1.325 -0.279 RESID 100 (A): 3.338 0.394 0.246 -0.344 2.681 0.967 RESID 101 (A): -1.208 2.508 -3.082 -0.934 5.666 1.848 RESID 102 (R): -5.429 0.277 1.578 -0.930 3.516 0.391 RESID 103 (N): 1.043 0.187 -0.409 -0.308 -0.863 -0.126 RESID 104 (E): -4.101 -0.180 0.294 0.567 -0.204 1.016 RESID 105 (K): 0.761 0.073 0.389 0.560 0.288 -0.571 RESID 106 (G): -2.299 ----- -0.653 1.488 ----- 0.266 RESID 107 (Y): -3.658 0.247 2.609 3.721 4.375 0.126 RESID 108 (G): -2.707 ----- ----- -0.371 ----- 1.397 RESID 109 (P): ----- ----- ----- -0.416 ----- ----- RESID 110 (A): ----- 0.130 3.173 -1.012 -2.641 ----- RESID 111 (T): 2.294 -0.206 0.626 -0.011 -0.334 0.369 RESID 112 (Q): 0.858 0.682 1.510 -0.216 1.232 0.222 RESID 113 (V): 6.762 -0.029 -0.845 1.672 0.654 0.673 RESID 114 (R): 3.765 -0.196 0.410 0.214 1.182 -0.002 RESID 115 (W): -3.142 0.458 ----- -1.165 1.367 0.801 RESID 116 (L): 3.982 -0.302 ----- 1.042 -1.014 0.890 RESID 117 (Q): 8.266 0.118 ----- 0.406 4.043 -1.473 RESID 118 (E): 1.916 0.094 ----- -2.080 0.776 -0.034 RESID 119 (T): 5.079 0.125 ----- -7.859 1.760 0.243 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 102 Average Difference: 0.271 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 105 Average Difference: -0.046 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 85 Average Difference: -0.608 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 5.849 ppm Count: 113 Average Difference: 0.567 +/- 5.847 ppm DATA CS_STAT_INFO CB RMS: 1.993 ppm Count: 105 Average Difference: -0.280 +/- 1.983 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 102 Average Difference: -0.096 +/- 0.580 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (F): N 117.872 117.872 121.829 -3.957 RESID 6 (F): HA 4.790 4.790 4.950 -0.160 RESID 6 (F): CA 56.026 56.026 53.645 2.381 RESID 6 (F): CB 38.260 38.260 41.233 -2.973 RESID 6 (F): H 7.818 7.818 8.022 -0.204 RESID 7 (P): CA 4.186 4.186 62.982 -58.796 RESID 8 (G): N 101.657 101.657 109.753 -8.096 RESID 8 (G): CA 44.176 44.176 45.642 -1.466 RESID 8 (G): H 7.927 7.927 7.585 0.342 RESID 9 (A): N 120.767 120.767 121.104 -0.337 RESID 9 (A): HA 4.865 4.865 4.035 0.831 RESID 9 (A): CA 50.198 50.198 51.912 -1.714 RESID 9 (A): CB 18.937 18.937 17.578 1.359 RESID 9 (A): H 8.235 8.235 8.261 -0.026 RESID 10 (P): HA 4.357 4.357 4.640 -0.283 RESID 10 (P): CA 63.312 63.312 62.623 0.689 RESID 10 (P): CB 32.811 32.811 32.764 0.047 RESID 11 (C): N 114.905 114.905 115.663 -0.758 RESID 11 (C): HA 4.938 4.938 4.618 0.320 RESID 11 (C): C 172.706 172.706 174.656 -1.950 RESID 11 (C): CA 56.838 56.838 57.818 -0.980 RESID 11 (C): CB 32.139 32.139 31.153 0.986 RESID 11 (C): H 8.084 8.084 8.319 -0.235 RESID 12 (A): N 120.844 120.844 122.667 -1.823 RESID 12 (A): HA 3.927 3.927 4.056 -0.129 RESID 12 (A): C 176.005 176.005 176.805 -0.800 RESID 12 (A): CA 52.764 52.764 53.476 -0.712 RESID 12 (A): CB 17.596 17.596 17.789 -0.193 RESID 12 (A): H 8.535 8.535 8.483 0.052 RESID 13 (I): N 116.800 116.800 119.271 -2.471 RESID 13 (I): HA 4.453 4.453 4.393 0.060 RESID 13 (I): C 177.506 177.506 176.123 1.383 RESID 13 (I): CA 62.335 62.335 62.171 0.164 RESID 13 (I): CB 37.868 37.868 38.439 -0.571 RESID 13 (I): H 7.802 7.802 7.856 -0.054 RESID 14 (K): N 129.030 129.030 127.092 1.938 RESID 14 (K): HA 4.597 4.597 4.636 -0.039 RESID 14 (K): C 175.508 175.508 174.741 0.767 RESID 14 (K): CA 55.552 55.552 54.437 1.115 RESID 14 (K): CB 35.288 35.288 35.747 -0.459 RESID 14 (K): H 9.249 9.249 8.714 0.535 RESID 15 (I): N 121.333 121.333 120.282 1.051 RESID 15 (I): HA 4.584 4.584 4.886 -0.302 RESID 15 (I): C 175.983 175.983 175.256 0.727 RESID 15 (I): CA 60.808 60.808 59.698 1.110 RESID 15 (I): CB 40.620 40.620 41.445 -0.825 RESID 15 (I): H 8.231 8.231 8.280 -0.049 RESID 16 (S): N 120.251 120.251 117.520 2.731 RESID 16 (S): HA 4.933 4.933 4.862 0.071 RESID 16 (S): C 173.725 173.725 172.629 1.096 RESID 16 (S): CA 56.656 56.656 56.949 -0.293 RESID 16 (S): CB 65.750 65.750 65.477 0.273 RESID 16 (S): H 8.694 8.694 7.907 0.787 RESID 17 (K): N 124.155 124.155 121.232 2.923 RESID 17 (K): HA 4.660 4.660 4.416 0.244 RESID 17 (K): C 175.815 175.815 175.839 -0.024 RESID 17 (K): CA 57.275 57.275 55.915 1.360 RESID 17 (K): CB 34.566 34.566 34.394 0.172 RESID 17 (K): H 8.985 8.985 8.582 0.403 RESID 18 (S): N 121.663 121.663 115.125 6.538 RESID 18 (S): HA 5.076 5.076 4.729 0.347 RESID 18 (S): CA 56.676 56.676 56.010 0.666 RESID 18 (S): CB 64.993 64.993 64.325 0.668 RESID 18 (S): H 8.555 8.555 8.544 0.011 RESID 19 (P): HA 4.334 4.334 4.428 -0.094 RESID 19 (P): C 177.406 177.406 176.060 1.346 RESID 19 (P): CA 65.489 65.489 63.771 1.718 RESID 19 (P): CB 32.065 32.065 31.847 0.218 RESID 20 (D): N 110.573 110.573 117.371 -6.798 RESID 20 (D): HA 4.679 4.679 4.762 -0.083 RESID 20 (D): C 176.667 176.667 175.645 1.022 RESID 20 (D): CA 53.558 53.558 53.245 0.312 RESID 20 (D): CB 41.423 41.423 41.361 0.062 RESID 20 (D): H 8.019 8.019 7.983 0.036 RESID 21 (G): N 107.592 107.592 106.738 0.854 RESID 21 (G): C 172.365 172.365 171.969 0.396 RESID 21 (G): CA 45.730 45.730 44.675 1.055 RESID 21 (G): H 7.623 7.623 7.389 0.234 RESID 22 (A): N 123.764 123.764 122.765 0.999 RESID 22 (A): HA 4.787 4.787 4.834 -0.047 RESID 22 (A): C 175.801 175.801 175.659 0.142 RESID 22 (A): CA 50.779 50.779 50.205 0.574 RESID 22 (A): CB 21.134 21.134 21.576 -0.442 RESID 22 (A): H 8.704 8.704 7.994 0.710 RESID 23 (H): N 120.666 120.666 120.813 -0.147 RESID 23 (H): HA 4.981 4.981 4.701 0.280 RESID 23 (H): C 174.199 174.199 173.211 0.988 RESID 23 (H): CA 54.267 54.267 54.767 -0.500 RESID 23 (H): CB 29.989 29.989 30.596 -0.607 RESID 23 (H): H 9.088 9.088 8.515 0.573 RESID 24 (L): N 127.467 127.467 127.056 0.411 RESID 24 (L): HA 5.180 5.180 4.853 0.327 RESID 24 (L): C 176.430 176.430 175.537 0.893 RESID 24 (L): CA 55.528 55.528 53.692 1.836 RESID 24 (L): CB 44.957 44.957 43.520 1.437 RESID 24 (L): H 8.702 8.702 8.411 0.291 RESID 25 (T): N 111.459 111.459 118.473 -7.014 RESID 25 (T): HA 4.186 4.186 3.816 0.370 RESID 25 (T): C 172.720 172.720 172.262 0.458 RESID 25 (T): CA 60.798 60.798 60.573 0.225 RESID 25 (T): CB 72.021 72.021 70.297 1.724 RESID 25 (T): H 8.643 8.643 8.543 0.100 RESID 26 (W): N 117.073 117.073 123.985 -6.912 RESID 26 (W): HA 5.033 5.033 5.348 -0.315 RESID 26 (W): C 173.425 173.425 174.002 -0.577 RESID 26 (W): CA 56.687 56.687 55.741 0.946 RESID 26 (W): CB 30.157 30.157 31.147 -0.990 RESID 26 (W): H 7.301 7.301 7.760 -0.459 RESID 27 (E): N 115.563 115.563 120.062 -4.499 RESID 27 (E): HA 4.822 4.822 4.825 -0.003 RESID 27 (E): CA 52.889 52.889 53.498 -0.609 RESID 27 (E): CB 30.830 30.830 30.372 0.458 RESID 27 (E): H 8.753 8.753 8.239 0.514 RESID 28 (P): HA 4.339 4.339 4.903 -0.564 RESID 28 (P): CA 65.547 65.547 61.333 4.214 RESID 28 (P): CB 32.141 32.141 31.096 1.045 RESID 29 (P): HA 4.285 4.285 4.485 -0.200 RESID 29 (P): CA 61.980 61.980 63.368 -1.389 RESID 29 (P): CB 32.884 32.884 31.364 1.520 RESID 30 (S): N 110.838 110.838 119.978 -9.140 RESID 30 (S): HA 3.910 3.910 4.551 -0.641 RESID 30 (S): CA 56.967 56.967 58.454 -1.487 RESID 30 (S): CB 64.771 64.771 63.302 1.469 RESID 30 (S): H 8.317 8.317 8.512 -0.195 RESID 31 (V): N 114.209 114.209 118.816 -4.607 RESID 31 (V): HA 4.208 4.208 4.357 -0.149 RESID 31 (V): CA 61.780 61.780 62.495 -0.715 RESID 31 (V): CB 32.771 32.771 31.799 0.972 RESID 31 (V): H 8.320 8.320 7.809 0.511 RESID 32 (T): N 119.600 119.600 110.834 8.766 RESID 32 (T): HA 4.179 4.179 4.610 -0.431 RESID 32 (T): CA 60.465 60.465 60.316 0.149 RESID 32 (T): CB 63.211 63.211 71.603 -8.392 RESID 32 (T): H 7.828 7.828 7.744 0.084 RESID 33 (S): N 115.967 115.967 116.622 -0.655 RESID 33 (S): HA 4.179 4.179 4.270 -0.091 RESID 33 (S): C 174.332 174.332 175.755 -1.423 RESID 33 (S): CA 60.428 60.428 60.112 0.316 RESID 33 (S): CB 62.209 62.209 63.044 -0.835 RESID 33 (S): H 8.292 8.292 8.565 -0.273 RESID 34 (G): N 106.879 106.879 109.547 -2.668 RESID 34 (G): C 173.709 173.709 173.552 0.157 RESID 34 (G): CA 44.371 44.371 44.755 -0.384 RESID 34 (G): H 7.848 7.848 8.024 -0.176 RESID 35 (K): N 122.205 122.205 120.946 1.259 RESID 35 (K): HA 4.310 4.310 4.556 -0.246 RESID 35 (K): C 176.262 176.262 175.068 1.194 RESID 35 (K): CA 55.671 55.671 55.357 0.314 RESID 35 (K): CB 34.247 34.247 32.961 1.286 RESID 35 (K): H 8.628 8.628 8.411 0.217 RESID 36 (I): N 120.178 120.178 121.874 -1.696 RESID 36 (I): HA 4.121 4.121 4.189 -0.068 RESID 36 (I): C 177.751 177.751 177.059 0.692 RESID 36 (I): CA 58.921 58.921 61.600 -2.679 RESID 36 (I): CB 35.312 35.312 38.796 -3.484 RESID 36 (I): H 8.344 8.344 8.272 0.072 RESID 37 (I): N 122.285 122.285 120.879 1.406 RESID 37 (I): HA 4.217 4.217 4.494 -0.277 RESID 37 (I): C 176.085 176.085 175.644 0.441 RESID 37 (I): CA 60.942 60.942 60.684 0.258 RESID 37 (I): CB 39.799 39.799 40.007 -0.208 RESID 37 (I): H 8.460 8.460 8.637 -0.177 RESID 38 (E): N 116.489 116.489 117.765 -1.276 RESID 38 (E): HA 4.169 4.169 4.752 -0.583 RESID 38 (E): C 171.864 171.864 173.978 -2.114 RESID 38 (E): CA 55.976 55.976 55.932 0.044 RESID 38 (E): CB 34.480 34.480 32.632 1.848 RESID 38 (E): H 7.143 7.143 7.385 -0.242 RESID 39 (Y): N 118.418 118.418 116.819 1.599 RESID 39 (Y): HA 5.695 5.695 5.235 0.460 RESID 39 (Y): C 176.190 176.190 175.009 1.181 RESID 39 (Y): CA 56.911 56.911 57.028 -0.117 RESID 39 (Y): CB 43.736 43.736 42.535 1.201 RESID 39 (Y): H 8.860 8.860 8.405 0.455 RESID 40 (S): N 111.613 111.613 112.394 -0.781 RESID 40 (S): HA 5.497 5.497 4.172 1.325 RESID 40 (S): C 172.888 172.888 171.782 1.106 RESID 40 (S): CA 58.729 58.729 57.196 1.533 RESID 40 (S): CB 69.596 69.596 66.029 3.567 RESID 40 (S): H 8.705 8.705 8.481 0.224 RESID 41 (V): N 119.202 119.202 121.149 -1.947 RESID 41 (V): HA 4.836 4.836 4.626 0.210 RESID 41 (V): C 175.106 175.106 173.975 1.131 RESID 41 (V): CA 60.666 60.666 61.265 -0.599 RESID 41 (V): CB 34.691 34.691 33.499 1.192 RESID 41 (V): H 8.428 8.428 8.099 0.329 RESID 42 (Y): N 124.792 124.792 124.554 0.238 RESID 42 (Y): HA 5.496 5.496 5.328 0.168 RESID 42 (Y): C 174.659 174.659 174.787 -0.128 RESID 42 (Y): CA 55.760 55.760 56.294 -0.534 RESID 42 (Y): CB 42.396 42.396 42.305 0.091 RESID 42 (Y): H 9.773 9.773 9.170 0.603 RESID 43 (L): N 123.210 123.210 122.970 0.240 RESID 43 (L): HA 5.253 5.253 4.640 0.613 RESID 43 (L): C 176.296 176.296 174.713 1.583 RESID 43 (L): CA 53.346 53.346 53.089 0.257 RESID 43 (L): CB 48.549 48.549 46.319 2.230 RESID 43 (L): H 9.368 9.368 8.888 0.480 RESID 44 (A): N 127.556 127.556 128.748 -1.192 RESID 44 (A): HA 4.324 4.324 4.011 0.313 RESID 44 (A): C 178.318 178.318 176.552 1.766 RESID 44 (A): CA 51.744 51.744 52.163 -0.419 RESID 44 (A): CB 18.649 18.649 18.867 -0.218 RESID 44 (A): H 8.366 8.366 8.164 0.202 RESID 45 (I): N 119.672 119.672 115.136 4.536 RESID 45 (I): HA 4.743 4.743 5.029 -0.286 RESID 45 (I): C 175.937 175.937 175.758 0.179 RESID 45 (I): CA 60.120 60.120 59.254 0.866 RESID 45 (I): CB 41.789 41.789 41.464 0.325 RESID 45 (I): H 8.599 8.599 8.239 0.360 RESID 46 (Q): N 120.248 120.248 121.287 -1.039 RESID 46 (Q): HA 4.407 4.407 4.405 0.002 RESID 46 (Q): C 176.355 176.355 175.207 1.148 RESID 46 (Q): CA 55.814 55.814 57.066 -1.252 RESID 46 (Q): CB 29.840 29.840 29.251 0.589 RESID 46 (Q): H 8.207 8.207 8.399 -0.192 RESID 47 (S): N 117.541 117.541 114.768 2.773 RESID 47 (S): HA 4.445 4.445 4.255 0.190 RESID 47 (S): C 175.100 175.100 173.137 1.963 RESID 47 (S): CA 57.957 57.957 58.804 -0.847 RESID 47 (S): CB 64.188 64.188 63.271 0.917 RESID 47 (S): H 8.316 8.316 8.581 -0.265 RESID 48 (S): N 116.421 116.421 115.470 0.951 RESID 48 (S): HA 4.446 4.446 4.769 -0.323 RESID 48 (S): CA 58.395 58.395 57.563 0.832 RESID 48 (S): CB 63.932 63.932 64.898 -0.966 RESID 48 (S): H 8.096 8.096 8.209 -0.113 RESID 49 (Q): N 120.755 120.755 120.043 0.712 RESID 49 (Q): HA 4.311 4.311 4.482 -0.171 RESID 49 (Q): C 176.420 176.420 174.458 1.962 RESID 49 (Q): CA 55.842 55.842 55.356 0.486 RESID 49 (Q): CB 29.751 29.751 30.707 -0.956 RESID 49 (Q): H 8.308 8.308 8.372 -0.064 RESID 50 (A): N 124.199 124.199 123.001 1.198 RESID 50 (A): HA 4.312 4.312 4.407 -0.095 RESID 50 (A): C 178.375 178.375 176.573 1.802 RESID 50 (A): CA 52.620 52.620 52.620 -0.000 RESID 50 (A): CB 19.453 19.453 19.386 0.067 RESID 50 (A): H 8.219 8.219 8.450 -0.231 RESID 51 (S): N 113.652 113.652 113.809 -0.157 RESID 51 (S): HA 4.307 4.307 4.325 -0.018 RESID 51 (S): C 175.739 175.739 172.997 2.742 RESID 51 (S): CA 52.695 52.695 58.729 -6.034 RESID 51 (S): CB 62.104 62.104 65.146 -3.042 RESID 51 (S): H 8.148 8.148 8.266 -0.118 RESID 52 (G): N 109.442 109.442 112.431 -2.989 RESID 52 (G): C 174.511 174.511 173.160 1.351 RESID 52 (G): CA 45.398 45.398 45.730 -0.332 RESID 52 (G): H 8.267 8.267 8.169 0.098 RESID 53 (E): N 120.137 120.137 122.880 -2.743 RESID 53 (E): HA 4.553 4.553 4.402 0.151 RESID 53 (E): CA 54.055 54.055 54.261 -0.206 RESID 53 (E): CB 29.844 29.844 29.647 0.197 RESID 53 (E): H 7.951 7.951 8.272 -0.321 RESID 54 (P): HA 4.365 4.365 4.317 0.048 RESID 54 (P): C 177.830 177.830 176.051 1.779 RESID 54 (P): CA 63.710 63.710 64.023 -0.313 RESID 54 (P): CB 32.712 32.712 30.765 1.947 RESID 55 (K): N 119.406 119.406 119.502 -0.096 RESID 55 (K): HA 4.265 4.265 3.762 0.503 RESID 55 (K): C 177.347 177.347 177.219 0.128 RESID 55 (K): CA 56.697 56.697 56.967 -0.270 RESID 55 (K): CB 33.246 33.246 29.724 3.522 RESID 55 (K): H 8.315 8.315 8.321 -0.006 RESID 56 (S): N 114.624 114.624 117.266 -2.642 RESID 56 (S): HA 4.564 4.564 4.100 0.464 RESID 56 (S): C 175.285 175.285 175.067 0.218 RESID 56 (S): CA 60.090 60.090 61.068 -0.978 RESID 56 (S): CB 63.305 63.305 63.423 -0.118 RESID 56 (S): H 8.090 8.090 8.075 0.015 RESID 57 (S): N 116.016 116.016 111.573 4.443 RESID 57 (S): HA 4.455 4.455 4.210 0.245 RESID 57 (S): C 174.988 174.988 173.649 1.339 RESID 57 (S): CA 58.332 58.332 59.274 -0.942 RESID 57 (S): CB 63.876 63.876 62.278 1.598 RESID 57 (S): H 8.224 8.224 8.639 -0.415 RESID 58 (T): N 116.090 116.090 116.549 -0.459 RESID 58 (T): HA 4.602 4.602 4.718 -0.116 RESID 58 (T): CA 59.935 59.935 58.548 1.387 RESID 58 (T): CB 69.773 69.773 69.819 -0.046 RESID 58 (T): H 7.939 7.939 7.433 0.506 RESID 59 (P): HA 4.281 4.281 4.525 -0.244 RESID 59 (P): C 177.272 177.272 176.192 1.080 RESID 59 (P): CA 62.076 62.076 62.738 -0.662 RESID 59 (P): CB 32.778 32.778 32.159 0.619 RESID 60 (A): N 122.319 122.319 119.147 3.172 RESID 60 (A): HA 4.219 4.219 4.079 0.140 RESID 60 (A): C 178.277 178.277 177.298 0.979 RESID 60 (A): CA 52.500 52.500 52.849 -0.349 RESID 60 (A): CB 19.459 19.459 17.342 2.117 RESID 60 (A): H 8.156 8.156 8.130 0.026 RESID 61 (Q): N 117.680 117.680 117.733 -0.053 RESID 61 (Q): HA 4.278 4.278 4.074 0.204 RESID 61 (Q): C 176.148 176.148 175.585 0.563 RESID 61 (Q): CA 55.525 55.525 55.623 -0.098 RESID 61 (Q): CB 30.044 30.044 29.279 0.765 RESID 61 (Q): H 8.016 8.016 8.125 -0.109 RESID 62 (L): N 121.805 121.805 118.720 3.085 RESID 62 (L): HA 4.129 4.129 4.541 -0.412 RESID 62 (L): C 176.202 176.202 175.947 0.255 RESID 62 (L): CA 54.574 54.574 53.271 1.303 RESID 62 (L): CB 43.290 43.290 42.610 0.680 RESID 62 (L): H 7.968 7.968 8.066 -0.098 RESID 63 (A): N 124.947 124.947 121.579 3.368 RESID 63 (A): HA 4.496 4.496 4.616 -0.120 RESID 63 (A): C 176.252 176.252 176.042 0.210 RESID 63 (A): CA 50.798 50.798 51.952 -1.154 RESID 63 (A): CB 20.646 20.646 20.178 0.468 RESID 63 (A): H 8.434 8.434 8.009 0.425 RESID 64 (F): N 117.099 117.099 120.413 -3.314 RESID 64 (F): HA 5.084 5.084 4.949 0.135 RESID 64 (F): C 176.403 176.403 174.803 1.600 RESID 64 (F): CA 57.733 57.733 55.030 2.703 RESID 64 (F): CB 42.810 42.810 42.336 0.474 RESID 64 (F): H 8.446 8.446 8.324 0.122 RESID 65 (M): N 120.470 120.470 120.622 -0.152 RESID 65 (M): HA 4.902 4.902 4.862 0.040 RESID 65 (M): CA 53.984 53.984 54.916 -0.932 RESID 65 (M): CB 36.825 36.825 35.843 0.983 RESID 65 (M): H 9.050 9.050 9.122 -0.072 RESID 66 (R): N 120.685 120.685 127.913 -7.228 RESID 66 (R): HA 4.143 4.143 4.414 -0.271 RESID 66 (R): C 176.916 176.916 175.500 1.416 RESID 66 (R): CA 57.962 57.962 55.232 2.730 RESID 66 (R): CB 31.072 31.072 28.608 2.464 RESID 66 (R): H 7.540 7.540 8.714 -1.174 RESID 67 (V): N 117.677 117.677 119.184 -1.507 RESID 67 (V): HA 4.714 4.714 3.975 0.739 RESID 67 (V): C 175.777 175.777 175.347 0.430 RESID 67 (V): CA 60.919 60.919 63.177 -2.258 RESID 67 (V): CB 33.414 33.414 30.949 2.465 RESID 67 (V): H 8.859 8.859 8.155 0.704 RESID 68 (Y): N 120.707 120.707 120.322 0.385 RESID 68 (Y): HA 4.777 4.777 4.523 0.254 RESID 68 (Y): C 173.712 173.712 176.268 -2.556 RESID 68 (Y): CA 58.305 58.305 58.477 -0.172 RESID 68 (Y): CB 43.056 43.056 40.063 2.993 RESID 68 (Y): H 7.539 7.539 7.491 0.048 RESID 69 (C): N 127.927 127.927 116.817 11.110 RESID 69 (C): HA 5.069 5.069 3.759 1.310 RESID 69 (C): C 174.094 174.094 175.031 -0.937 RESID 69 (C): CA 57.190 57.190 59.022 -1.832 RESID 69 (C): CB 27.990 27.990 26.543 1.447 RESID 69 (C): H 7.601 7.601 7.848 -0.247 RESID 70 (G): N 114.822 114.822 108.894 5.928 RESID 70 (G): CA 46.146 46.146 44.147 1.999 RESID 70 (G): H 8.336 8.336 7.640 0.696 RESID 71 (P): HA 4.548 4.548 4.351 0.197 RESID 71 (P): CB 32.664 32.664 31.932 0.732 RESID 72 (S): N 112.451 112.451 113.588 -1.137 RESID 72 (S): HA 4.850 4.850 4.814 0.036 RESID 72 (S): CA 56.874 56.874 55.464 1.410 RESID 72 (S): CB 63.248 63.248 64.265 -1.017 RESID 72 (S): H 7.327 7.327 7.442 -0.115 RESID 73 (P): HA 4.193 4.193 4.886 -0.693 RESID 73 (P): CA 63.555 63.555 63.185 0.370 RESID 73 (P): CB 32.236 32.236 32.330 -0.093 RESID 74 (S): N 111.450 111.450 111.110 0.340 RESID 74 (S): HA 3.907 3.907 2.711 1.196 RESID 74 (S): CA 56.710 56.710 58.629 -1.919 RESID 74 (S): CB 64.647 64.647 61.406 3.241 RESID 74 (S): H 6.909 6.909 8.119 -1.210 RESID 75 (C): N 124.103 124.103 118.122 5.981 RESID 75 (C): HA 3.559 3.559 4.373 -0.814 RESID 75 (C): C 171.568 171.568 175.530 -3.962 RESID 75 (C): CA 62.200 62.200 58.154 4.045 RESID 75 (C): CB 26.251 26.251 28.875 -2.624 RESID 75 (C): H 6.017 6.017 7.868 -1.851 RESID 76 (L): N 121.191 121.191 119.457 1.734 RESID 76 (L): HA 4.823 4.823 4.726 0.097 RESID 76 (L): C 176.786 176.786 176.169 0.617 RESID 76 (L): CA 53.365 53.365 54.813 -1.448 RESID 76 (L): CB 44.226 44.226 42.708 1.518 RESID 76 (L): H 8.015 8.015 7.876 0.139 RESID 77 (V): N 126.347 126.347 119.701 6.646 RESID 77 (V): HA 4.252 4.252 4.478 -0.226 RESID 77 (V): C 175.529 175.529 175.100 0.429 RESID 77 (V): CA 61.651 61.651 60.457 1.194 RESID 77 (V): CB 32.676 32.676 35.942 -3.266 RESID 77 (V): H 9.084 9.084 8.198 0.886 RESID 78 (Q): N 124.566 124.566 127.711 -3.145 RESID 78 (Q): HA 4.515 4.515 4.267 0.248 RESID 78 (Q): C 178.805 178.805 176.901 1.904 RESID 78 (Q): CA 56.916 56.916 57.002 -0.086 RESID 78 (Q): CB 30.398 30.398 29.161 1.237 RESID 78 (Q): H 8.908 8.908 8.724 0.184 RESID 79 (S): N 116.974 116.974 120.671 -3.697 RESID 79 (S): HA 4.087 4.087 4.106 -0.019 RESID 79 (S): C 177.179 177.179 176.053 1.126 RESID 79 (S): CA 62.454 62.454 61.273 1.181 RESID 79 (S): CB 62.787 62.787 63.008 -0.221 RESID 79 (S): H 8.458 8.458 8.833 -0.375 RESID 80 (S): N 114.734 114.734 117.346 -2.612 RESID 80 (S): HA 4.211 4.211 4.171 0.040 RESID 80 (S): C 177.853 177.853 176.631 1.222 RESID 80 (S): CA 61.190 61.190 61.223 -0.033 RESID 80 (S): CB 62.358 62.358 62.632 -0.274 RESID 80 (S): H 8.537 8.537 8.352 0.185 RESID 81 (S): N 117.137 117.137 117.448 -0.311 RESID 81 (S): HA 4.455 4.455 4.320 0.135 RESID 81 (S): C 175.702 175.702 176.430 -0.728 RESID 81 (S): CA 61.433 61.433 60.401 1.032 RESID 81 (S): CB 63.130 63.130 62.982 0.148 RESID 81 (S): H 7.514 7.514 7.743 -0.229 RESID 82 (L): N 117.548 117.548 121.771 -4.223 RESID 82 (L): HA 4.033 4.033 4.121 -0.088 RESID 82 (L): C 179.445 179.445 179.209 0.236 RESID 82 (L): CA 56.702 56.702 57.317 -0.615 RESID 82 (L): CB 41.788 41.788 41.843 -0.055 RESID 82 (L): H 7.629 7.629 7.348 0.281 RESID 83 (S): N 113.258 113.258 114.888 -1.630 RESID 83 (S): HA 4.214 4.214 4.199 0.015 RESID 83 (S): C 175.256 175.256 175.528 -0.272 RESID 83 (S): CA 61.192 61.192 60.649 0.543 RESID 83 (S): CB 63.544 63.544 63.266 0.278 RESID 83 (S): H 7.805 7.805 8.479 -0.674 RESID 84 (N): N 116.565 116.565 117.840 -1.275 RESID 84 (N): HA 4.922 4.922 4.725 0.197 RESID 84 (N): C 175.063 175.063 174.322 0.741 RESID 84 (N): CA 52.672 52.672 54.221 -1.549 RESID 84 (N): CB 39.691 39.691 38.978 0.713 RESID 84 (N): H 7.612 7.612 7.471 0.141 RESID 85 (A): N 119.819 119.819 120.624 -0.805 RESID 85 (A): HA 4.249 4.249 4.783 -0.534 RESID 85 (A): C 178.113 178.113 176.348 1.765 RESID 85 (A): CA 53.065 53.065 50.612 2.453 RESID 85 (A): CB 19.820 19.820 20.314 -0.494 RESID 85 (A): H 7.558 7.558 7.097 0.461 RESID 86 (H): N 118.388 118.388 122.700 -4.312 RESID 86 (H): HA 4.405 4.405 4.660 -0.255 RESID 86 (H): C 175.333 175.333 174.930 0.403 RESID 86 (H): CA 55.619 55.619 55.404 0.215 RESID 86 (H): CB 29.198 29.198 30.380 -1.182 RESID 86 (H): H 8.280 8.280 8.226 0.054 RESID 87 (I): N 126.618 126.618 125.705 0.913 RESID 87 (I): HA 4.055 4.055 3.926 0.129 RESID 87 (I): C 174.718 174.718 175.913 -1.195 RESID 87 (I): CA 59.427 59.427 60.641 -1.214 RESID 87 (I): CB 37.442 37.442 37.934 -0.492 RESID 87 (I): H 7.873 7.873 8.511 -0.638 RESID 88 (D): N 124.684 124.684 125.099 -0.415 RESID 88 (D): HA 4.512 4.512 4.924 -0.412 RESID 88 (D): C 176.506 176.506 174.664 1.842 RESID 88 (D): CA 53.237 53.237 53.227 0.010 RESID 88 (D): CB 43.761 43.761 42.432 1.329 RESID 88 (D): H 8.572 8.572 8.746 -0.174 RESID 89 (Y): N 122.959 122.959 119.933 3.026 RESID 89 (Y): HA 4.379 4.379 4.931 -0.552 RESID 89 (Y): C 176.631 176.631 175.352 1.279 RESID 89 (Y): CA 58.629 58.629 56.623 2.006 RESID 89 (Y): CB 38.462 38.462 38.283 0.179 RESID 89 (Y): H 8.533 8.533 8.275 0.258 RESID 90 (T): N 115.232 115.232 116.483 -1.251 RESID 90 (T): HA 3.974 3.974 4.260 -0.286 RESID 90 (T): C 176.298 176.298 175.306 0.992 RESID 90 (T): CA 65.610 65.610 63.127 2.483 RESID 90 (T): CB 68.758 68.758 68.955 -0.197 RESID 90 (T): H 8.024 8.024 8.861 -0.837 RESID 91 (T): N 112.253 112.253 111.469 0.784 RESID 91 (T): HA 4.290 4.290 4.412 -0.122 RESID 91 (T): C 174.644 174.644 173.957 0.687 RESID 91 (T): CA 61.288 61.288 61.956 -0.668 RESID 91 (T): CB 69.418 69.418 69.841 -0.423 RESID 91 (T): H 8.013 8.013 8.101 -0.088 RESID 92 (K): N 121.833 121.833 123.038 -1.205 RESID 92 (K): HA 4.459 4.459 4.830 -0.371 RESID 92 (K): CA 54.432 54.432 53.191 1.241 RESID 92 (K): CB 29.423 29.423 33.566 -4.143 RESID 92 (K): H 7.883 7.883 8.031 -0.148 RESID 93 (P): HA 4.211 4.211 3.417 0.794 RESID 93 (P): C 176.775 176.775 174.787 1.988 RESID 93 (P): CA 63.385 63.385 62.167 1.218 RESID 93 (P): CB 32.214 32.214 31.434 0.780 RESID 94 (A): N 122.487 122.487 125.478 -2.991 RESID 94 (A): HA 4.865 4.865 4.825 0.040 RESID 94 (A): C 175.790 175.790 175.700 0.090 RESID 94 (A): CA 51.011 51.011 49.565 1.446 RESID 94 (A): CB 22.840 22.840 22.627 0.213 RESID 94 (A): H 8.072 8.072 7.525 0.547 RESID 95 (I): N 120.526 120.526 122.871 -2.345 RESID 95 (I): HA 4.291 4.291 4.228 0.063 RESID 95 (I): C 175.063 175.063 175.199 -0.136 RESID 95 (I): CA 60.430 60.430 60.578 -0.148 RESID 95 (I): CB 40.656 40.656 39.513 1.143 RESID 95 (I): H 8.099 8.099 8.380 -0.281 RESID 96 (I): N 126.053 126.053 126.566 -0.513 RESID 96 (I): HA 4.954 4.954 4.535 0.419 RESID 96 (I): C 175.609 175.609 175.264 0.345 RESID 96 (I): CA 60.290 60.290 59.196 1.094 RESID 96 (I): CB 39.899 39.899 37.575 2.324 RESID 96 (I): H 9.393 9.393 8.484 0.909 RESID 97 (F): N 120.455 120.455 126.237 -5.782 RESID 97 (F): HA 6.017 6.017 5.093 0.924 RESID 97 (F): C 177.044 177.044 174.954 2.090 RESID 97 (F): CA 55.769 55.769 56.599 -0.830 RESID 97 (F): CB 43.686 43.686 42.930 0.756 RESID 97 (F): H 8.626 8.626 8.667 -0.041 RESID 98 (R): N 117.253 117.253 122.760 -5.507 RESID 98 (R): HA 5.441 5.441 5.181 0.260 RESID 98 (R): C 176.125 176.125 175.022 1.103 RESID 98 (R): CA 54.963 54.963 54.738 0.225 RESID 98 (R): CB 35.621 35.621 32.391 3.231 RESID 98 (R): H 9.041 9.041 8.654 0.387 RESID 99 (I): N 120.894 120.894 123.257 -2.363 RESID 99 (I): HA 5.019 5.019 4.739 0.280 RESID 99 (I): C 174.486 174.486 173.875 0.611 RESID 99 (I): CA 60.934 60.934 59.935 0.999 RESID 99 (I): CB 41.415 41.415 42.016 -0.601 RESID 99 (I): H 8.499 8.499 8.197 0.302 RESID 100 (A): N 127.368 127.368 127.350 0.018 RESID 100 (A): HA 4.888 4.888 4.881 0.007 RESID 100 (A): C 175.044 175.044 174.818 0.226 RESID 100 (A): CA 51.356 51.356 50.846 0.510 RESID 100 (A): CB 24.590 24.590 23.263 1.327 RESID 100 (A): H 8.779 8.779 8.054 0.725 RESID 101 (A): N 123.472 123.472 121.794 1.678 RESID 101 (A): HA 5.118 5.118 4.421 0.697 RESID 101 (A): C 174.314 174.314 176.422 -2.108 RESID 101 (A): CA 50.568 50.568 50.711 -0.143 RESID 101 (A): CB 24.621 24.621 19.926 4.695 RESID 101 (A): H 9.955 9.955 8.613 1.342 RESID 102 (R): N 119.295 119.295 126.093 -6.798 RESID 102 (R): HA 4.591 4.591 3.748 0.843 RESID 102 (R): C 176.649 176.649 174.846 1.803 RESID 102 (R): CA 54.071 54.071 55.019 -0.948 RESID 102 (R): CB 33.170 33.170 29.611 3.559 RESID 102 (R): H 8.474 8.474 8.369 0.105 RESID 103 (N): N 124.198 124.198 122.450 1.748 RESID 103 (N): HA 5.454 5.454 5.354 0.100 RESID 103 (N): C 176.327 176.327 176.138 0.189 RESID 103 (N): CA 51.304 51.304 51.365 -0.061 RESID 103 (N): CB 39.659 39.659 41.725 -2.066 RESID 103 (N): H 7.816 7.816 7.968 -0.152 RESID 104 (E): N 115.270 115.270 120.124 -4.854 RESID 104 (E): HA 3.853 3.853 3.934 -0.081 RESID 104 (E): C 177.716 177.716 177.370 0.346 RESID 104 (E): CA 59.905 59.905 59.000 0.905 RESID 104 (E): CB 29.164 29.164 29.315 -0.151 RESID 104 (E): H 9.416 9.416 8.629 0.787 RESID 105 (K): N 116.576 116.576 116.635 -0.059 RESID 105 (K): HA 4.262 4.262 4.041 0.221 RESID 105 (K): C 177.667 177.667 176.560 1.107 RESID 105 (K): CA 57.055 57.055 56.962 0.093 RESID 105 (K): CB 33.051 33.051 32.606 0.445 RESID 105 (K): H 7.737 7.737 7.982 -0.245 RESID 106 (G): N 104.067 104.067 104.404 -0.337 RESID 106 (G): C 172.796 172.796 173.071 -0.275 RESID 106 (G): CA 45.916 45.916 44.755 1.161 RESID 106 (G): H 7.906 7.906 7.400 0.506 RESID 107 (Y): N 117.296 117.296 121.430 -4.134 RESID 107 (Y): HA 4.749 4.749 4.586 0.163 RESID 107 (Y): C 178.772 178.772 176.344 2.428 RESID 107 (Y): CA 59.800 59.800 58.395 1.405 RESID 107 (Y): CB 40.566 40.566 38.985 1.581 RESID 107 (Y): H 8.378 8.378 8.707 -0.329 RESID 108 (G): N 107.379 107.379 106.109 1.270 RESID 108 (G): CA 44.262 44.262 44.535 -0.273 RESID 108 (G): H 8.651 8.651 7.972 0.679 RESID 109 (P): CA 61.945 61.945 63.054 -1.109 RESID 110 (A): HA 4.871 4.871 4.867 0.004 RESID 110 (A): C 179.404 179.404 177.773 1.631 RESID 110 (A): CA 50.268 50.268 50.221 0.047 RESID 110 (A): CB 20.115 20.115 20.728 -0.613 RESID 111 (T): N 118.432 118.432 116.310 2.122 RESID 111 (T): HA 4.396 4.396 4.285 0.111 RESID 111 (T): C 173.449 173.449 174.476 -1.027 RESID 111 (T): CA 61.721 61.721 62.204 -0.483 RESID 111 (T): CB 69.967 69.967 69.686 0.281 RESID 111 (T): H 8.810 8.810 8.431 0.379 RESID 112 (Q): N 127.590 127.590 125.308 2.282 RESID 112 (Q): HA 5.337 5.337 4.626 0.711 RESID 112 (Q): C 175.442 175.442 174.523 0.919 RESID 112 (Q): CA 54.803 54.803 54.799 0.004 RESID 112 (Q): CB 31.753 31.753 29.026 2.727 RESID 112 (Q): H 8.698 8.698 8.681 0.017 RESID 113 (V): N 123.646 123.646 125.520 -1.874 RESID 113 (V): HA 4.574 4.574 4.220 0.354 RESID 113 (V): C 173.891 173.891 174.793 -0.902 RESID 113 (V): CA 60.284 60.284 62.474 -2.190 RESID 113 (V): CB 36.064 36.064 33.431 2.633 RESID 113 (V): H 9.101 9.101 8.689 0.412 RESID 114 (R): N 122.944 122.944 123.589 -0.645 RESID 114 (R): HA 4.933 4.933 5.259 -0.326 RESID 114 (R): C 175.683 175.683 175.083 0.600 RESID 114 (R): CA 54.749 54.749 54.173 0.576 RESID 114 (R): CB 32.053 32.053 33.086 -1.033 RESID 114 (R): H 8.434 8.434 8.489 -0.055 RESID 115 (W): N 126.067 126.067 124.986 1.081 RESID 115 (W): HA 5.257 5.257 5.169 0.088 RESID 115 (W): CA 54.521 54.521 54.450 0.071 RESID 115 (W): CB 30.048 30.048 29.389 0.659 RESID 115 (W): H 9.944 9.944 8.591 1.353 RESID 116 (L): N 130.031 130.031 125.157 4.874 RESID 116 (L): HA 4.263 4.263 3.988 0.275 RESID 116 (L): CA 55.697 55.697 56.779 -1.082 RESID 116 (L): CB 41.727 41.727 41.700 0.027 RESID 116 (L): H 8.722 8.722 8.252 0.470 RESID 117 (Q): N 124.737 124.737 116.983 7.754 RESID 117 (Q): HA 4.048 4.048 4.190 -0.142 RESID 117 (Q): CA 57.436 57.436 55.286 2.150 RESID 117 (Q): CB 31.668 31.668 27.854 3.814 RESID 117 (Q): H 7.453 7.453 7.883 -0.430 RESID 118 (E): N 118.531 118.531 120.619 -2.088 RESID 118 (E): HA 3.395 3.395 3.170 0.225 RESID 118 (E): CA 54.682 54.682 56.935 -2.253 RESID 118 (E): CB 29.372 29.372 28.230 1.143 RESID 118 (E): H 7.891 7.891 7.259 0.632 RESID 119 (T): N 121.831 121.831 118.404 3.427 RESID 119 (T): HA 4.267 4.267 4.332 -0.065 RESID 119 (T): CA 55.604 55.604 61.066 -5.462 RESID 119 (T): CB 69.285 69.285 70.583 -1.298 RESID 119 (T): H 7.892 7.892 7.833 0.059 N HA C CA CB H RESID 7 (P): ----- ----- ----- -58.796 ----- ----- RESID 8 (G): -8.096 ----- ----- -1.466 ----- 0.342 RESID 9 (A): -0.337 0.831 ----- -1.714 1.359 -0.026 RESID 10 (P): ----- -0.283 ----- 0.689 0.047 ----- RESID 11 (C): -0.758 0.320 -1.950 -0.980 0.986 -0.235 RESID 12 (A): -1.823 -0.129 -0.800 -0.712 -0.193 0.052 RESID 13 (I): -2.471 0.060 1.383 0.164 -0.571 -0.054 RESID 14 (K): 1.938 -0.039 0.767 1.115 -0.459 0.535 RESID 15 (I): 1.051 -0.302 0.727 1.110 -0.825 -0.049 RESID 16 (S): 2.731 0.071 1.096 -0.293 0.273 0.787 RESID 17 (K): 2.923 0.244 -0.024 1.360 0.172 0.403 RESID 18 (S): 6.538 0.347 ----- 0.666 0.668 0.011 RESID 19 (P): ----- -0.094 1.346 1.718 0.218 ----- RESID 20 (D): -6.798 -0.083 1.022 0.312 0.062 0.036 RESID 21 (G): 0.854 ----- 0.396 1.055 ----- 0.234 RESID 22 (A): 0.999 -0.047 0.142 0.574 -0.442 0.710 RESID 23 (H): -0.147 0.280 0.988 -0.500 -0.607 0.573 RESID 24 (L): 0.411 0.327 0.893 1.836 1.437 0.291 RESID 25 (T): -7.014 0.370 0.458 0.225 1.724 0.100 RESID 26 (W): -6.912 -0.315 -0.577 0.946 -0.990 -0.459 RESID 27 (E): -4.499 -0.003 ----- -0.609 0.458 0.514 RESID 28 (P): ----- -0.564 ----- 4.214 1.045 ----- RESID 29 (P): ----- -0.200 ----- -1.389 1.520 ----- RESID 30 (S): -9.140 -0.641 ----- -1.487 1.469 -0.195 RESID 31 (V): -4.607 -0.149 ----- -0.715 0.972 0.511 RESID 32 (T): 8.766 -0.431 ----- 0.149 -8.392 0.084 RESID 33 (S): -0.655 -0.091 -1.423 0.316 -0.835 -0.273 RESID 34 (G): -2.668 ----- 0.157 -0.384 ----- -0.176 RESID 35 (K): 1.259 -0.246 1.194 0.314 1.286 0.217 RESID 36 (I): -1.696 -0.068 0.692 -2.679 -3.484 0.072 RESID 37 (I): 1.406 -0.277 0.441 0.258 -0.208 -0.177 RESID 38 (E): -1.276 -0.583 -2.114 0.044 1.848 -0.242 RESID 39 (Y): 1.599 0.460 1.181 -0.117 1.201 0.455 RESID 40 (S): -0.781 1.325 1.106 1.533 3.567 0.224 RESID 41 (V): -1.947 0.210 1.131 -0.599 1.192 0.329 RESID 42 (Y): 0.238 0.168 -0.128 -0.534 0.091 0.603 RESID 43 (L): 0.240 0.613 1.583 0.257 2.230 0.480 RESID 44 (A): -1.192 0.313 1.766 -0.419 -0.218 0.202 RESID 45 (I): 4.536 -0.286 0.179 0.866 0.325 0.360 RESID 46 (Q): -1.039 0.002 1.148 -1.252 0.589 -0.192 RESID 47 (S): 2.773 0.190 1.963 -0.847 0.917 -0.265 RESID 48 (S): 0.951 -0.323 ----- 0.832 -0.966 -0.113 RESID 49 (Q): 0.712 -0.171 1.962 0.486 -0.956 -0.064 RESID 50 (A): 1.198 -0.095 1.802 -0.000 0.067 -0.231 RESID 51 (S): -0.157 -0.018 2.742 -6.034 -3.042 -0.118 RESID 52 (G): -2.989 ----- 1.351 -0.332 ----- 0.098 RESID 53 (E): -2.743 0.151 ----- -0.206 0.197 -0.321 RESID 54 (P): ----- 0.048 1.779 -0.313 1.947 ----- RESID 55 (K): -0.096 0.503 0.128 -0.270 3.522 -0.006 RESID 56 (S): -2.642 0.464 0.218 -0.978 -0.118 0.015 RESID 57 (S): 4.443 0.245 1.339 -0.942 1.598 -0.415 RESID 58 (T): -0.459 -0.116 ----- 1.387 -0.046 0.506 RESID 59 (P): ----- -0.244 1.080 -0.662 0.619 ----- RESID 60 (A): 3.172 0.140 0.979 -0.349 2.117 0.026 RESID 61 (Q): -0.053 0.204 0.563 -0.098 0.765 -0.109 RESID 62 (L): 3.085 -0.412 0.255 1.303 0.680 -0.098 RESID 63 (A): 3.368 -0.120 0.210 -1.154 0.468 0.425 RESID 64 (F): -3.314 0.135 1.600 2.703 0.474 0.122 RESID 65 (M): -0.152 0.040 ----- -0.932 0.983 -0.072 RESID 66 (R): -7.228 -0.271 1.416 2.730 2.464 -1.174 RESID 67 (V): -1.507 0.739 0.430 -2.258 2.465 0.704 RESID 68 (Y): 0.385 0.254 -2.556 -0.172 2.993 0.048 RESID 69 (C): 11.110 1.310 -0.937 -1.832 1.447 -0.247 RESID 70 (G): 5.928 ----- ----- 1.999 ----- 0.696 RESID 71 (P): ----- 0.197 ----- ----- 0.732 ----- RESID 72 (S): -1.137 0.036 ----- 1.410 -1.017 -0.115 RESID 73 (P): ----- -0.693 ----- 0.370 -0.093 ----- RESID 74 (S): 0.340 1.196 ----- -1.919 3.241 -1.210 RESID 75 (C): 5.981 -0.814 -3.962 4.045 -2.624 -1.851 RESID 76 (L): 1.734 0.097 0.617 -1.448 1.518 0.139 RESID 77 (V): 6.646 -0.226 0.429 1.194 -3.266 0.886 RESID 78 (Q): -3.145 0.248 1.904 -0.086 1.237 0.184 RESID 79 (S): -3.697 -0.019 1.126 1.181 -0.221 -0.375 RESID 80 (S): -2.612 0.040 1.222 -0.033 -0.274 0.185 RESID 81 (S): -0.311 0.135 -0.728 1.032 0.148 -0.229 RESID 82 (L): -4.223 -0.088 0.236 -0.615 -0.055 0.281 RESID 83 (S): -1.630 0.015 -0.272 0.543 0.278 -0.674 RESID 84 (N): -1.275 0.197 0.741 -1.549 0.713 0.141 RESID 85 (A): -0.805 -0.534 1.765 2.453 -0.494 0.461 RESID 86 (H): -4.312 -0.255 0.403 0.215 -1.182 0.054 RESID 87 (I): 0.913 0.129 -1.195 -1.214 -0.492 -0.638 RESID 88 (D): -0.415 -0.412 1.842 0.010 1.329 -0.174 RESID 89 (Y): 3.026 -0.552 1.279 2.006 0.179 0.258 RESID 90 (T): -1.251 -0.286 0.992 2.483 -0.197 -0.837 RESID 91 (T): 0.784 -0.122 0.687 -0.668 -0.423 -0.088 RESID 92 (K): -1.205 -0.371 ----- 1.241 -4.143 -0.148 RESID 93 (P): ----- 0.794 1.988 1.218 0.780 ----- RESID 94 (A): -2.991 0.040 0.090 1.446 0.213 0.547 RESID 95 (I): -2.345 0.063 -0.136 -0.148 1.143 -0.281 RESID 96 (I): -0.513 0.419 0.345 1.094 2.324 0.909 RESID 97 (F): -5.782 0.924 2.090 -0.830 0.756 -0.041 RESID 98 (R): -5.507 0.260 1.103 0.225 3.231 0.387 RESID 99 (I): -2.363 0.280 0.611 0.999 -0.601 0.302 RESID 100 (A): 0.018 0.007 0.226 0.510 1.327 0.725 RESID 101 (A): 1.678 0.697 -2.108 -0.143 4.695 1.342 RESID 102 (R): -6.798 0.843 1.803 -0.948 3.559 0.105 RESID 103 (N): 1.748 0.100 0.189 -0.061 -2.066 -0.152 RESID 104 (E): -4.854 -0.081 0.346 0.905 -0.151 0.787 RESID 105 (K): -0.059 0.221 1.107 0.093 0.445 -0.245 RESID 106 (G): -0.337 ----- -0.275 1.161 ----- 0.506 RESID 107 (Y): -4.134 0.163 2.428 1.405 1.581 -0.329 RESID 108 (G): 1.270 ----- ----- -0.273 ----- 0.679 RESID 109 (P): ----- ----- ----- -1.109 ----- ----- RESID 110 (A): ----- 0.004 1.631 0.047 -0.613 ----- RESID 111 (T): 2.122 0.111 -1.027 -0.483 0.281 0.379 RESID 112 (Q): 2.282 0.711 0.919 0.004 2.727 0.017 RESID 113 (V): -1.874 0.354 -0.902 -2.190 2.633 0.412 RESID 114 (R): -0.645 -0.326 0.600 0.576 -1.033 -0.055 RESID 115 (W): 1.081 0.088 ----- 0.071 0.659 1.353 RESID 116 (L): 4.874 0.275 ----- -1.082 0.027 0.470 RESID 117 (Q): 7.754 -0.142 ----- 2.150 3.814 -0.430 RESID 118 (E): -2.088 0.225 ----- -2.253 1.143 0.632 RESID 119 (T): 3.427 -0.065 ----- -5.462 -1.298 0.059 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 102 Average Difference: 0.364 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 105 Average Difference: -0.071 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 85 Average Difference: -0.556 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 5.725 ppm Count: 113 Average Difference: 0.450 +/- 5.733 ppm DATA CS_STAT_INFO CB RMS: 1.823 ppm Count: 105 Average Difference: -0.415 +/- 1.783 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 102 Average Difference: -0.094 +/- 0.479 ppm